*HEADER SIGNALING PROTEIN 03-JUL-08 SMS20030 *TITLE 13C, 1H CHEMICAL SHIFTS AND STRUCTURE OF APELIN 17 (HUMAN FORM, MAJOR *TITLE 2 CONFORMATION) AT 5C *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: APELIN; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 61-77; *COMPND 5 SYNONYM: APELIN-17, APJ ENDOGENOUS LIGAND; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED USING F-MOC/BOC CHEMISTRY *KEYWDS CONFORMATIONAL SAMPLING, SIGNALING PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 40 *AUTHOR D.N.LANGELAAN, E.M.BEBBINGTON, T.REDDY, J.K.RAINEY ! 3-Bond J(HN-N-CA-HA) couplings from Apelin_17_5C assign (resid 2 and name HN ) (resid 2 and name N ) (resid 2 and name CA ) (resid 2 and name HA ) 7.15 0.5 assign (resid 3 and name HN ) (resid 3 and name N ) (resid 3 and name CA ) (resid 3 and name HA ) 5.95 0.5 assign (resid 4 and name HN ) (resid 4 and name N ) (resid 4 and name CA ) (resid 4 and name HA ) 7.11 0.5 assign (resid 5 and name HN ) (resid 5 and name N ) (resid 5 and name CA ) (resid 5 and name HA ) 6.49 0.5 assign (resid 6 and name HN ) (resid 6 and name N ) (resid 6 and name CA ) (resid 6 and name HA ) 6.37 0.5 assign (resid 8 and name HN ) (resid 8 and name N ) (resid 8 and name CA ) (resid 8 and name HA ) 6.77 0.5 assign (resid 9 and name HN ) (resid 9 and name N ) (resid 9 and name CA ) (resid 9 and name HA ) 6.53 0.5 assign (resid 10 and name HN ) (resid 10 and name N ) (resid 10 and name CA ) (resid 10 and name HA ) 6.25 0.5 assign (resid 11 and name HN ) (resid 11 and name N ) (resid 11 and name CA ) (resid 11 and name HA ) 6.55 0.5 assign (resid 12 and name HN ) (resid 12 and name N ) (resid 12 and name CA ) (resid 12 and name HA ) 6.42 0.5 !assign (resid 13 and name HN ) (resid 13 and name N ) ! (resid 13 and name CA ) (resid 13 and name HA ) 6.90 0.5 assign (resid 15 and name HN ) (resid 15 and name N ) (resid 15 and name CA ) (resid 15 and name HA ) 6.47 0.5 assign (resid 17 and name HN ) (resid 17 and name N ) (resid 17 and name CA ) (resid 17 and name HA ) 6.26 0.5 ! Autogenerated using SparkyNOEcal4.tcl from Sparky peak list: ! /Users/Dave/Structure_calc/Apelin17_5C/Apelin17_05C_tnnoesy_400ms_nanuc800_ellipsevolumesmodifiedmar2608.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 1 ============ assign (resid 1 and name HG*) (resid 1 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.663 ! =========== Intraresidue contacts to residue 2 ============ assign (resid 2 and name HB*) (resid 2 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.107 assign (resid 2 and name HB*) (resid 2 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.961 ! =========== Intraresidue contacts to residue 3 ============ assign (resid 3 and name HB*) (resid 3 and name HH**) 3.900 2.100 2.100 ! no changes - calc dist 5.579 assign (resid 3 and name HB*) (resid 3 and name HH**) 3.400 1.600 1.600 ! no changes - calc dist 4.973 assign (resid 3 and name HD*) (resid 3 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (31 viol avg 0.201) ! =========== Intraresidue contacts to residue 4 ============ assign (resid 4 and name HD*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.719 assign (resid 4 and name HD*) (resid 4 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.599 assign (resid 4 and name HB*) (resid 4 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.450 assign (resid 4 and name HD*) (resid 4 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.325 ! =========== Intraresidue contacts to residue 5 ============ assign (resid 5 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.525 assign (resid 5 and name HB*) (resid 5 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.732 assign (resid 5 and name HB*) (resid 5 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.707 assign (resid 5 and name HG*) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.675 assign (resid 5 and name HG*) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.658 ! assign (resid 5 and name HE2*) (resid 5 and name HE2*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 5 and name HE2*) (resid 5 and name HE2*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 6 ============ assign (resid 6 and name HD*) (resid 6 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (20 viol avg 0.335) ! =========== Intraresidue contacts to residue 7 ============ assign (resid 7 and name HG*) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.670 assign (resid 7 and name HB*) (resid 7 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.656 assign (resid 7 and name HG*) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.583 ! assign (resid 7 and name HB*) (resid 7 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 7 and name HB*) (resid 7 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 7 and name HD*) (resid 7 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 7 and name HD*) (resid 7 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 8 ============ assign (resid 8 and name HG*) (resid 8 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.738 assign (resid 8 and name HD*) (resid 8 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (19 viol avg 0.107) assign (resid 8 and name HD*) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.282 ! =========== Intraresidue contacts to residue 9 ============ assign (resid 9 and name HN) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.751 assign (resid 9 and name HD**) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.431 assign (resid 9 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.369 assign (resid 9 and name HG) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.369 assign (resid 9 and name HG) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.310 assign (resid 9 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.191 assign (resid 9 and name HG) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.191 assign (resid 9 and name HA) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.088 ! =========== Intraresidue contacts to residue 10 ============ assign (resid 10 and name HN) (resid 10 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.200 assign (resid 10 and name HN) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.060 assign (resid 10 and name HB*) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.960 assign (resid 10 and name HB*) (resid 10 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.932 ! =========== Intraresidue contacts to residue 11 ============ assign (resid 11 and name HB*) (resid 11 and name HE1) 3.400 1.600 1.600 ! no changes - calc dist 4.745 assign (resid 11 and name HB*) (resid 11 and name HE1) 3.400 1.600 1.600 ! no changes - calc dist 4.579 assign (resid 11 and name HB*) (resid 11 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.989 assign (resid 11 and name HB*) (resid 11 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.928 ! assign (resid 11 and name HB*) (resid 11 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 11 and name HB*) (resid 11 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 12 ============ assign (resid 12 and name HA) (resid 12 and name HE*) 3.900 2.100 2.100 ! no changes - calc dist 5.411 assign (resid 12 and name HD*) (resid 12 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 25. (13 viol avg 0.105) assign (resid 12 and name HN) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.751 assign (resid 12 and name HG*) (resid 12 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.663 assign (resid 12 and name HG*) (resid 12 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (10 viol avg 0.124) assign (resid 12 and name HB*) (resid 12 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.209 assign (resid 12 and name HG*) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.056 ! =========== Intraresidue contacts to residue 13 ============ ! =========== Intraresidue contacts to residue 14 ============ assign (resid 14 and name HA) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.386 ! assign (resid 14 and name HB*) (resid 14 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 14 and name HB*) (resid 14 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 15 ============ assign (resid 15 and name HE*) (resid 15 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.688 assign (resid 15 and name HE*) (resid 15 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.794 assign (resid 15 and name HB*) (resid 15 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.331 assign (resid 15 and name HB*) (resid 15 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.162 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.588 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.307 assign (resid 15 and name HG*) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.233 assign (resid 15 and name HG*) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.175 assign (resid 15 and name HG*) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.121 ! assign (resid 15 and name HG*) (resid 15 and name HG*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 15 and name HG*) (resid 15 and name HG*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 16 ============ assign (resid 16 and name HG*) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.898 assign (resid 16 and name HD*) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.695 assign (resid 16 and name HB*) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.236 ! assign (resid 16 and name HB*) (resid 16 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 16 and name HD*) (resid 16 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 16 and name HB*) (resid 16 and name HB*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 16 and name HD*) (resid 16 and name HD*) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 17 ============ assign (resid 17 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.002 assign (resid 17 and name HA) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.603 assign (resid 17 and name HB*) (resid 17 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.329 assign (resid 17 and name HB*) (resid 17 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.252 assign (resid 17 and name HN) (resid 17 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.026 assign (resid 17 and name HA) (resid 17 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (92 viol avg 0.136) ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 1 ============ ! =========== i+1 contacts to residue 2 ============ !assign (resid 3 and name HD*) (resid 2 and name HZ) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign (resid 2 and name HB*) (resid 3 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.668 assign (resid 2 and name HA) (resid 3 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (21 viol avg 0.171) ! =========== i+1 contacts to residue 3 ============ assign (resid 4 and name HA) (resid 3 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.712 assign (resid 4 and name HA) (resid 3 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.235 assign (resid 4 and name HA) (resid 3 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.194 assign (resid 4 and name HG*) (resid 3 and name HH**) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (35 viol avg 0.258) ! =========== i+1 contacts to residue 4 ============ assign (resid 4 and name HA) (resid 5 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (12 viol avg 0.126) assign (resid 5 and name HA) (resid 4 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (12 viol avg 0.126) assign (resid 4 and name HN) (resid 5 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (22 viol avg 0.254) assign (resid 5 and name HN) (resid 4 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (22 viol avg 0.254) ! =========== i+1 contacts to residue 5 ============ assign (resid 6 and name HB*) (resid 5 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.709 !assign (resid 6 and name HD*) (resid 5 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 assign (resid 6 and name HG*) (resid 5 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (12 viol avg 0.219) assign (resid 6 and name HB*) (resid 5 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.075 assign (resid 5 and name HA) (resid 6 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (21 viol avg 0.181) assign (resid 5 and name HG*) (resid 6 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (43 viol avg 0.710) assign (resid 6 and name HA) (resid 5 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (21 viol avg 0.181) !assign (resid 6 and name HG*) (resid 5 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 19 assign (resid 5 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.525 ! =========== i+1 contacts to residue 6 ============ ! =========== i+1 contacts to residue 7 ============ assign (resid 8 and name HA) (resid 7 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (23 viol avg 0.111) !assign (resid 7 and name HG*) (resid 8 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 32 assign (resid 8 and name HD*) (resid 7 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 30. (10 viol avg 0.273) !assign (resid 8 and name HD*) (resid 7 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 30 assign (resid 7 and name HG*) (resid 8 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 16. (12 viol avg 0.159) assign (resid 8 and name HA) (resid 7 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (18 viol avg 0.153) assign (resid 7 and name HA) (resid 8 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (18 viol avg 0.153) ! =========== i+1 contacts to residue 8 ============ assign (resid 8 and name HN) (resid 9 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (10 viol avg 0.143) assign (resid 9 and name HN) (resid 8 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (10 viol avg 0.143) ! =========== i+1 contacts to residue 9 ============ assign (resid 9 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.939 assign (resid 10 and name HB*) (resid 9 and name HN) 4.400 2.600 2.600 ! made 7A after round 19 assign (resid 10 and name HB*) (resid 9 and name HN) 4.400 2.600 2.600 ! made 7A after round 19 assign (resid 10 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.667 assign (resid 10 and name HN) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.060 ! =========== i+1 contacts to residue 10 ============ assign (resid 11 and name HB*) (resid 10 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.254 assign (resid 11 and name HB*) (resid 10 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (44 viol avg 0.386) assign (resid 11 and name HN) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.481 assign (resid 11 and name HN) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.393 !assign (resid 11 and name HA) (resid 10 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 15 assign (resid 11 and name HA) (resid 10 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (12 viol avg 0.069) assign (resid 10 and name HA) (resid 11 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (12 viol avg 0.069) ! =========== i+1 contacts to residue 11 ============ ! =========== i+1 contacts to residue 12 ============ assign (resid 13 and name HA*) (resid 12 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.641 assign (resid 12 and name HN) (resid 13 and name HA*) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (28 viol avg 0.103) assign (resid 13 and name HA*) (resid 12 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (28 viol avg 0.103) assign (resid 12 and name HG*) (resid 13 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (43 viol avg 0.385) assign (resid 13 and name HA*) (resid 12 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (44 viol avg 0.388) assign (resid 13 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.373 assign (resid 13 and name HN) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.046 ! =========== i+1 contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 14 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.002 assign (resid 14 and name HA) (resid 13 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (25 viol avg 0.253) assign (resid 13 and name HA*) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.442 assign (resid 14 and name HD*) (resid 13 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.284 ! =========== i+1 contacts to residue 14 ============ ! =========== i+1 contacts to residue 15 ============ assign (resid 16 and name HD*) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.817 ! =========== i+1 contacts to residue 16 ============ assign (resid 16 and name HA) (resid 17 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.427 assign (resid 16 and name HA) (resid 17 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (94 viol avg 0.529) assign (resid 17 and name HB*) (resid 16 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (94 viol avg 0.529) assign (resid 17 and name HN) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.026 assign (resid 16 and name HA) (resid 17 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (40 viol avg 0.361) ! =========== i+1 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 1 ============ assign (resid 3 and name HN) (resid 1 and name HA) 4.400 2.600 2.600 ! made 7 A after round 18 ! =========== i+2 contacts to residue 2 ============ !assign (resid 4 and name HD*) (resid 2 and name HZ) 3.900 2.100 2.asdfd100 ! no changes - calc dist 5.403 !assign (resid 4 and name HD*) (resid 2 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.674 ! =========== i+2 contacts to residue 3 ============ assign (resid 3 and name HD*) (resid 5 and name HN) 4.400 2.600 2.600 ! made 7A after round 23 ! =========== i+2 contacts to residue 4 ============ ! =========== i+2 contacts to residue 5 ============ assign (resid 7 and name HD*) (resid 5 and name HA) 4.400 2.900 2.900 ! made 7 A after round 29 ! =========== i+2 contacts to residue 6 ============ ! =========== i+2 contacts to residue 7 ============ ! =========== i+2 contacts to residue 8 ============ !assign (resid 8 and name HN) (resid 10 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 14 !assign (resid 10 and name HN) (resid 8 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 14 ! =========== i+2 contacts to residue 9 ============ assign (resid 9 and name HD**) (resid 11 and name HE1) 4.400 2.600 2.600 ! made 7 A after round 26 ! =========== i+2 contacts to residue 10 ============ assign (resid 12 and name HN) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.565 assign (resid 12 and name HN) (resid 10 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.544 assign (resid 10 and name HB*) (resid 12 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (29 viol avg 0.242) assign (resid 10 and name HB*) (resid 12 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (29 viol avg 0.242) assign (resid 12 and name HN) (resid 10 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (10 viol avg 0.265) ! =========== i+2 contacts to residue 11 ============ ! =========== i+2 contacts to residue 12 ============ ! =========== i+2 contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.687 ! =========== i+2 contacts to residue 14 ============ ! =========== i+2 contacts to residue 15 ============ assign (resid 17 and name HN) (resid 15 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.891 ! =========== i+2 contacts to residue 16 ============ ! =========== i+2 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 3 contacts ! =========== i+3 contacts to residue 1 ============ ! =========== i+3 contacts to residue 2 ============ ! =========== i+3 contacts to residue 3 ============ ! =========== i+3 contacts to residue 4 ============ ! =========== i+3 contacts to residue 5 ============ !assign (resid 5 and name HB*) (resid 8 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 8 ! =========== i+3 contacts to residue 6 ============ ! =========== i+3 contacts to residue 7 ============ ! =========== i+3 contacts to residue 8 ============ ! =========== i+3 contacts to residue 9 ============ ! =========== i+3 contacts to residue 10 ============ assign (resid 10 and name HB*) (resid 13 and name HN) 4.400 2.600 2.600 ! made 7A after round 19 assign (resid 10 and name HB*) (resid 13 and name HN) 4.400 2.600 2.600 ! made 7A after round 19 ! =========== i+3 contacts to residue 11 ============ ! =========== i+3 contacts to residue 12 ============ ! =========== i+3 contacts to residue 13 ============ ! =========== i+3 contacts to residue 14 ============ ! =========== i+3 contacts to residue 15 ============ ! =========== i+3 contacts to residue 16 ============ ! =========== i+3 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 4 contacts ! =========== i+4 contacts to residue 1 ============ ! =========== i+4 contacts to residue 2 ============ ! =========== i+4 contacts to residue 3 ============ ! =========== i+4 contacts to residue 4 ============ ! =========== i+4 contacts to residue 5 ============ ! =========== i+4 contacts to residue 6 ============ ! =========== i+4 contacts to residue 7 ============ ! =========== i+4 contacts to residue 8 ============ ! =========== i+4 contacts to residue 9 ============ !assign (resid 9 and name HD**) (resid 13 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 35 ! =========== i+4 contacts to residue 10 ============ ! =========== i+4 contacts to residue 11 ============ ! =========== i+4 contacts to residue 12 ============ ! =========== i+4 contacts to residue 13 ============ ! =========== i+4 contacts to residue 14 ============ ! =========== i+4 contacts to residue 15 ============ ! =========== i+4 contacts to residue 16 ============ ! =========== i+4 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 5 and longer contacts ! =========== i+5 or longer contacts to residue 1 ============ ! =========== i+5 or longer contacts to residue 2 ============ ! =========== i+5 or longer contacts to residue 3 ============ ! =========== i+5 or longer contacts to residue 4 ============ ! =========== i+5 or longer contacts to residue 5 ============ ! =========== i+5 or longer contacts to residue 6 ============ ! =========== i+5 or longer contacts to residue 7 ============ ! =========== i+5 or longer contacts to residue 8 ============ ! =========== i+5 or longer contacts to residue 9 ============ ! =========== i+5 or longer contacts to residue 10 ============ ! =========== i+5 or longer contacts to residue 11 ============ ! =========== i+5 or longer contacts to residue 12 ============ ! =========== i+5 or longer contacts to residue 13 ============ ! =========== i+5 or longer contacts to residue 14 ============ ! =========== i+5 or longer contacts to residue 15 ============ ! =========== i+5 or longer contacts to residue 16 ============ ! =========== i+5 or longer contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! Ambiguous NOEs assign ((resid 14 and name HD*) or (resid 16 and name HD*)) ((resid 15 and name HE*)) 3.400 1.600 1.600 ! no changes - calc dist 4.494 assign ((resid 6 and name HG*)) ((resid 6 and name HE) or (resid 6 and name HH**)) 3.400 1.600 1.600 ! no changes - calc dist 4.433 assign ((resid 8 and name HG*)) ((resid 8 and name HE) or (resid 8 and name HH**)) 3.400 1.600 1.600 ! no changes - calc dist 4.433 assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HG*)) 3.400 1.600 1.600 ! no changes - calc dist 4.169 assign ((resid 6 and name HD*) or (resid 8 and name HD*)) ((resid 7 and name HD*)) 3.400 1.600 1.600 ! no changes - calc dist 4.028 ! Autogenerated using SparkyNOEcal4.tcl from Sparky peak list: ! /Users/Dave/Structure_calc/Apelin17_5C/Apelin17_05C_tnnoesy_400ms_nanuc800_gaussianvolumesmodifiedmar2608.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 1 ============ assign (resid 1 and name HB*) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.944 assign (resid 1 and name HG*) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.748 assign (resid 1 and name HE*) (resid 1 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.734 assign (resid 1 and name HA) (resid 1 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.723 assign (resid 1 and name HA) (resid 1 and name HE*) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (11 viol avg 0.113) assign (resid 1 and name HA) (resid 1 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.905 ! =========== Intraresidue contacts to residue 2 ============ assign (resid 2 and name HD*) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.968 assign (resid 2 and name HN) (resid 2 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.644 assign (resid 2 and name HN) (resid 2 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.608 assign (resid 2 and name HA) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.956 !assign (resid 2 and name HZ) (resid 2 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 assign (resid 2 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.746 !assign (resid 2 and name HA) (resid 2 and name HZ) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 !assign (resid 2 and name HB*) (resid 2 and name HZ) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (100 viol avg 0.916) assign (resid 2 and name HB*) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.644 assign (resid 2 and name HA) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.796 assign (resid 2 and name HA) (resid 2 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (100 viol avg 0.428) assign (resid 2 and name HD*) (resid 2 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (100 viol avg 0.428) assign (resid 2 and name HA) (resid 2 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.634 ! =========== Intraresidue contacts to residue 3 ============ assign (resid 3 and name HB*) (resid 3 and name HE) 3.900 2.100 2.100 ! no changes - calc dist 5.830 assign (resid 3 and name HB*) (resid 3 and name HH**) 3.900 2.100 2.100 ! no changes - calc dist 5.314 assign (resid 3 and name HE) (resid 3 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.296 assign (resid 3 and name HB*) (resid 3 and name HH**) 3.900 2.100 2.100 ! no changes - calc dist 5.258 assign (resid 3 and name HG*) (resid 3 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.794 assign (resid 3 and name HB*) (resid 3 and name HE) 3.400 1.600 1.600 ! no changes - calc dist 4.486 assign (resid 3 and name HE) (resid 3 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.274 assign (resid 3 and name HN) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.165 assign (resid 3 and name HG*) (resid 3 and name HE) 3.400 1.600 1.600 ! no changes - calc dist 4.140 assign (resid 3 and name HN) (resid 3 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (15 viol avg 0.153) assign (resid 3 and name HD*) (resid 3 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (15 viol avg 0.153) assign (resid 3 and name HG*) (resid 3 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 3.938 assign (resid 3 and name HN) (resid 3 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (27 viol avg 0.136) assign (resid 3 and name HD*) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.447 assign (resid 3 and name HA) (resid 3 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (31 viol avg 0.201) assign (resid 3 and name HG*) (resid 3 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (27 viol avg 0.136) assign (resid 3 and name HE) (resid 3 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.323 assign (resid 3 and name HG*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.300 assign (resid 3 and name HN) (resid 3 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (27 viol avg 0.136) assign (resid 3 and name HN) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.075 assign (resid 3 and name HA) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.015 assign (resid 3 and name HD*) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.011 assign (resid 3 and name HD*) (resid 3 and name HE) 2.900 1.100 1.100 ! no changes - calc dist 3.005 assign (resid 3 and name HA) (resid 3 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.933 assign (resid 3 and name HB*) (resid 3 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.907 assign (resid 3 and name HA) (resid 3 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.876 assign (resid 3 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.866 assign (resid 3 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.862 assign (resid 3 and name HG*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.862 assign (resid 3 and name HN) (resid 3 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (91 viol avg 0.416) assign (resid 3 and name HG*) (resid 3 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.766 assign (resid 3 and name HB*) (resid 3 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.739 assign (resid 3 and name HD*) (resid 3 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.720 assign (resid 3 and name HB*) (resid 3 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.714 assign (resid 3 and name HD*) (resid 3 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.630 assign (resid 3 and name HG*) (resid 3 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.522 assign (resid 3 and name HB*) (resid 3 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.500 assign (resid 3 and name HA) (resid 3 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.397 assign (resid 3 and name HA) (resid 3 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.353 ! assign (resid 3 and name HH**) (resid 3 and name HH**) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! assign (resid 3 and name HH**) (resid 3 and name HH**) 2.300 0.500 0.500 ! geminal protons with same pseudoatom name ! =========== Intraresidue contacts to residue 4 ============ assign (resid 4 and name HN) (resid 4 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (10 viol avg 0.121) assign (resid 4 and name HD*) (resid 4 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (10 viol avg 0.121) assign (resid 4 and name HA) (resid 4 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.431 assign (resid 4 and name HB*) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign (resid 4 and name HN) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.895 assign (resid 4 and name HB*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.820 assign (resid 4 and name HA) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (17 viol avg 0.110) assign (resid 4 and name HB*) (resid 4 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.691 assign (resid 4 and name HA) (resid 4 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.627 assign (resid 4 and name HG*) (resid 4 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (30 viol avg 0.500) assign (resid 4 and name HA) (resid 4 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.576 assign (resid 4 and name HA) (resid 4 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (30 viol avg 0.500) assign (resid 4 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (37 viol avg 0.307) assign (resid 4 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (37 viol avg 0.307) assign (resid 4 and name HB*) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (37 viol avg 0.307) assign (resid 4 and name HG*) (resid 4 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.378 assign (resid 4 and name HN) (resid 4 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (61 viol avg 0.313) assign (resid 4 and name HB*) (resid 4 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (15 viol avg 0.117) assign (resid 4 and name HD*) (resid 4 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (15 viol avg 0.117) ! =========== Intraresidue contacts to residue 5 ============ assign (resid 5 and name HE2*) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.800 assign (resid 5 and name HG*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.947 assign (resid 5 and name HG*) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.859 assign (resid 5 and name HA) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.802 assign (resid 5 and name HN) (resid 5 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (41 viol avg 0.223) assign (resid 5 and name HB*) (resid 5 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.669 assign (resid 5 and name HA) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.666 assign (resid 5 and name HN) (resid 5 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (34 viol avg 0.427) assign (resid 5 and name HB*) (resid 5 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.546 assign (resid 5 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (34 viol avg 0.427) assign (resid 5 and name HA) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.515 assign (resid 5 and name HN) (resid 5 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (34 viol avg 0.427) assign (resid 5 and name HA) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (46 viol avg 0.129) ! =========== Intraresidue contacts to residue 6 ============ assign (resid 6 and name HB*) (resid 6 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.793 assign (resid 6 and name HD*) (resid 6 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (10 viol avg 0.243) assign (resid 6 and name HB*) (resid 6 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.839 assign (resid 6 and name HA) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.820 assign (resid 6 and name HN) (resid 6 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (36 viol avg 0.127) assign (resid 6 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 8. (42 viol avg 0.507) assign (resid 6 and name HN) (resid 6 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (11 viol avg 0.166) assign (resid 6 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (22 viol avg 0.113) assign (resid 6 and name HG*) (resid 6 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (11 viol avg 0.166) assign (resid 6 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 8. (42 viol avg 0.507) assign (resid 6 and name HA) (resid 6 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (33 viol avg 0.312) assign (resid 6 and name HA) (resid 6 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.548 assign (resid 6 and name HG*) (resid 6 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (33 viol avg 0.312) assign (resid 6 and name HN) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 8. (42 viol avg 0.507) assign (resid 6 and name HB*) (resid 6 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.504 assign (resid 6 and name HA) (resid 6 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.488 assign (resid 6 and name HN) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 8. (42 viol avg 0.507) ! =========== Intraresidue contacts to residue 7 ============ assign (resid 7 and name HD*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.746 assign (resid 7 and name HA) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.703 assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.246 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.193 assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.031 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.011 assign (resid 7 and name HG*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.806 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 19. (20 viol avg 0.068) assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 19. (20 viol avg 0.068) assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 19. (20 viol avg 0.068) assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 19. (20 viol avg 0.068) assign (resid 7 and name HA) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.485 assign (resid 7 and name HB*) (resid 7 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.479 assign (resid 7 and name HA) (resid 7 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (49 viol avg 0.595) assign (resid 7 and name HA) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.269 assign (resid 7 and name HB*) (resid 7 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.262 assign (resid 7 and name HG*) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.183 assign (resid 7 and name HD*) (resid 7 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.123 assign (resid 7 and name HG*) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.074 ! =========== Intraresidue contacts to residue 8 ============ assign (resid 8 and name HG*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.721 assign (resid 8 and name HA) (resid 8 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.607 assign (resid 8 and name HB*) (resid 8 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.376 assign (resid 8 and name HN) (resid 8 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.323 assign (resid 8 and name HN) (resid 8 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (29 viol avg 0.225) assign (resid 8 and name HA) (resid 8 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (19 viol avg 0.107) assign (resid 8 and name HN) (resid 8 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.928 assign (resid 8 and name HG*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.850 assign (resid 8 and name HN) (resid 8 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (29 viol avg 0.112) assign (resid 8 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 8. (34 viol avg 0.474) assign (resid 8 and name HG*) (resid 8 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (50 viol avg 0.389) assign (resid 8 and name HA) (resid 8 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (50 viol avg 0.389) assign (resid 8 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 8. (34 viol avg 0.474) assign (resid 8 and name HG*) (resid 8 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.585 assign (resid 8 and name HD*) (resid 8 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.571 assign (resid 8 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 8. (34 viol avg 0.474) assign (resid 8 and name HB*) (resid 8 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.502 assign (resid 8 and name HA) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (29 viol avg 0.112) assign (resid 8 and name HA) (resid 8 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.467 assign (resid 8 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 8. (34 viol avg 0.474) assign (resid 8 and name HB*) (resid 8 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.411 assign (resid 8 and name HA) (resid 8 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.298 assign (resid 8 and name HB*) (resid 8 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (16 viol avg 0.113) assign (resid 8 and name HG*) (resid 8 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.086 assign (resid 8 and name HD*) (resid 8 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 17. (16 viol avg 0.113) assign (resid 8 and name HD*) (resid 8 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 1.983 ! =========== Intraresidue contacts to residue 9 ============ assign (resid 9 and name HD**) (resid 9 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.178 assign (resid 9 and name HN) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 30. (12 viol avg 0.073) assign (resid 9 and name HN) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 30. (12 viol avg 0.073) assign (resid 9 and name HD**) (resid 9 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 30. (12 viol avg 0.073) assign (resid 9 and name HG) (resid 9 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 32. (11 viol avg 0.159) assign (resid 9 and name HD**) (resid 9 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 30. (12 viol avg 0.073) assign (resid 9 and name HA) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.241 assign (resid 9 and name HD**) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.184 assign (resid 9 and name HN) (resid 9 and name HG) 3.400 1.600 1.600 ! incr to 5.0 after round 32. (11 viol avg 0.159) assign (resid 9 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 2.947 assign (resid 9 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 2.902 assign (resid 9 and name HD**) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.855 assign (resid 9 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.844 assign (resid 9 and name HD**) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.824 assign (resid 9 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (62 viol avg 0.536) assign (resid 9 and name HA) (resid 9 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.623 assign (resid 9 and name HA) (resid 9 and name HD**) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (46 viol avg 0.478) assign (resid 9 and name HD**) (resid 9 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (46 viol avg 0.478) assign (resid 9 and name HB*) (resid 9 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.463 assign (resid 9 and name HA) (resid 9 and name HG) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (67 viol avg 0.668) assign (resid 9 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (62 viol avg 0.536) assign (resid 9 and name HA) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 16. (10 viol avg 0.130) assign (resid 9 and name HD**) (resid 9 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.322 assign (resid 9 and name HD**) (resid 9 and name HG) 2.300 0.500 0.500 ! no changes - calc dist 2.281 assign (resid 9 and name HB*) (resid 9 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.254 assign (resid 9 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (62 viol avg 0.536) ! =========== Intraresidue contacts to residue 10 ============ assign (resid 10 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.949 assign (resid 10 and name HA) (resid 10 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.657 assign (resid 10 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (60 viol avg 0.257) assign (resid 10 and name HA) (resid 10 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.543 assign (resid 10 and name HN) (resid 10 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (60 viol avg 0.257) ! =========== Intraresidue contacts to residue 11 ============ assign (resid 11 and name HD2) (resid 11 and name HE1) 3.400 1.600 1.600 ! no changes - calc dist 4.079 assign (resid 11 and name HD2) (resid 11 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (21 viol avg 0.131) assign (resid 11 and name HN) (resid 11 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.375 assign (resid 11 and name HB*) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.373 assign (resid 11 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.337 assign (resid 11 and name HD2) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.329 assign (resid 11 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.306 assign (resid 11 and name HD2) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.300 assign (resid 11 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign (resid 11 and name HA) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.149 assign (resid 11 and name HB*) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 2.949 assign (resid 11 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.902 assign (resid 11 and name HA) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.647 assign (resid 11 and name HA) (resid 11 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.612 ! =========== Intraresidue contacts to residue 12 ============ assign (resid 12 and name HB*) (resid 12 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.898 assign (resid 12 and name HN) (resid 12 and name HE*) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (10 viol avg 0.179) assign (resid 12 and name HE*) (resid 12 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.376 assign (resid 12 and name HA) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.166 assign (resid 12 and name HN) (resid 12 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (10 viol avg 0.124) assign (resid 12 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.094 assign (resid 12 and name HA) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.987 assign (resid 12 and name HG*) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.952 assign (resid 12 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.873 assign (resid 12 and name HB*) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.829 assign (resid 12 and name HB*) (resid 12 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.779 assign (resid 12 and name HA) (resid 12 and name HG*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (71 viol avg 0.359) assign (resid 12 and name HN) (resid 12 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (60 viol avg 0.628) assign (resid 12 and name HA) (resid 12 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.400 assign (resid 12 and name HA) (resid 12 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 25. (13 viol avg 0.105) ! =========== Intraresidue contacts to residue 13 ============ assign (resid 13 and name HN) (resid 13 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.457 assign (resid 13 and name HA*) (resid 13 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.346 ! =========== Intraresidue contacts to residue 14 ============ assign (resid 14 and name HD*) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.429 assign (resid 14 and name HA) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.189 assign (resid 14 and name HG*) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.094 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.895 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.848 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 19. (20 viol avg 0.067) assign (resid 14 and name HB*) (resid 14 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.666 assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.656 assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.409 assign (resid 14 and name HB*) (resid 14 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.383 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 19. (20 viol avg 0.067) assign (resid 14 and name HG*) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.007 ! =========== Intraresidue contacts to residue 15 ============ assign (resid 15 and name HG*) (resid 15 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.350 assign (resid 15 and name HB*) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.598 assign (resid 15 and name HA) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.901 assign (resid 15 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.811 assign (resid 15 and name HN) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.699 assign (resid 15 and name HA) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.560 assign (resid 15 and name HG*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.373 assign (resid 15 and name HN) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.306 assign (resid 15 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.171 assign (resid 15 and name HB*) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.121 assign (resid 15 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.061 assign (resid 15 and name HB*) (resid 15 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.054 assign (resid 15 and name HN) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.990 assign (resid 15 and name HA) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.984 assign (resid 15 and name HA) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.981 assign (resid 15 and name HB*) (resid 15 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.844 assign (resid 15 and name HN) (resid 15 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 14. (45 viol avg 0.130) assign (resid 15 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (42 viol avg 0.534) assign (resid 15 and name HN) (resid 15 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (42 viol avg 0.534) ! =========== Intraresidue contacts to residue 16 ============ assign (resid 16 and name HD*) (resid 16 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.446 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.495 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.472 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.436 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.391 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.329 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.317 assign (resid 16 and name HA) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.198 assign (resid 16 and name HA) (resid 16 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.952 assign (resid 16 and name HG*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.773 assign (resid 16 and name HA) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.741 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 16. (11 viol avg 0.110) assign (resid 16 and name HB*) (resid 16 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.560 assign (resid 16 and name HA) (resid 16 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.558 assign (resid 16 and name HD*) (resid 16 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.552 assign (resid 16 and name HA) (resid 16 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (98 viol avg 0.429) assign (resid 16 and name HD*) (resid 16 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 1.950 ! =========== Intraresidue contacts to residue 17 ============ !assign (resid 17 and name HZ) (resid 17 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (100 viol avg 1.068) !assign (resid 17 and name HZ) (resid 17 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (100 viol avg 1.068) assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.502 assign (resid 17 and name HN) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.375 assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.198 assign (resid 17 and name HN) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.133 assign (resid 17 and name HA) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.827 assign (resid 17 and name HD*) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.460 assign (resid 17 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.450 assign (resid 17 and name HD*) (resid 17 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.422 assign (resid 17 and name HB*) (resid 17 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.418 ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 1 ============ assign (resid 1 and name HG*) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.876 assign (resid 2 and name HB*) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.670 assign (resid 2 and name HN) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.404 assign (resid 2 and name HA) (resid 1 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (13 viol avg 0.118) assign (resid 2 and name HB*) (resid 1 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.250 assign (resid 1 and name HB*) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.236 !assign (resid 1 and name HA) (resid 2 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 20 !assign (resid 2 and name HD*) (resid 1 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 20 assign (resid 1 and name HA) (resid 2 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.014 !assign (resid 1 and name HA) (resid 2 and name HZ) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (74 viol avg 0.318) assign (resid 1 and name HA) (resid 2 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (94 viol avg 0.299) assign (resid 2 and name HB*) (resid 1 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (33 viol avg 0.373) assign (resid 1 and name HA) (resid 2 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.207 ! =========== i+1 contacts to residue 2 ============ assign (resid 3 and name HB*) (resid 2 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.650 assign (resid 2 and name HB*) (resid 3 and name HA) 3.900 2.100 2.100 ! no changes - calc dist 5.018 assign (resid 3 and name HG*) (resid 2 and name HA) 4.400 2.600 2.600 ! made 7 A after round 19 assign (resid 3 and name HN) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.547 assign (resid 2 and name HA) (resid 3 and name HG*) 4.400 2.600 2.600 ! made 7 A after round 19 assign (resid 3 and name HB*) (resid 2 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (40 viol avg 0.252) assign (resid 3 and name HA) (resid 2 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (31 viol avg 0.271) assign (resid 2 and name HA) (resid 3 and name HG*) 4.400 2.600 2.600 ! made 7 A after round 19 !assign (resid 2 and name HZ) (resid 3 and name HA) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 !assign (resid 3 and name HN) (resid 2 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.334 assign (resid 3 and name HA) (resid 2 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (21 viol avg 0.171) !assign (resid 2 and name HZ) (resid 3 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (45 viol avg 0.734) !assign (resid 2 and name HZ) (resid 3 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.192 assign (resid 3 and name HA) (resid 2 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (31 viol avg 0.271) assign (resid 2 and name HD*) (resid 3 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (14 viol avg 0.171) !assign (resid 2 and name HA) (resid 3 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 14 assign (resid 2 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.465 assign (resid 2 and name HD*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.461 assign (resid 2 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.405 assign (resid 3 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.377 assign (resid 3 and name HN) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.329 assign (resid 3 and name HN) (resid 2 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.267 assign (resid 3 and name HB*) (resid 2 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (38 viol avg 0.257) assign (resid 2 and name HA) (resid 3 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (38 viol avg 0.257) assign (resid 2 and name HA) (resid 3 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (87 viol avg 0.338) assign (resid 3 and name HN) (resid 2 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (87 viol avg 0.338) ! =========== i+1 contacts to residue 3 ============ !assign (resid 3 and name HA) (resid 4 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 10 assign (resid 3 and name HA) (resid 4 and name HD*) 4.400 2.600 2.600 ! I extended the NOE assign (resid 4 and name HN) (resid 3 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (11 viol avg 0.199) assign (resid 3 and name HD*) (resid 4 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (11 viol avg 0.199) assign (resid 4 and name HD*) (resid 3 and name HH**) 4.400 2.600 2.600 ! made 7A after round 20 assign (resid 4 and name HN) (resid 3 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (37 viol avg 0.336) assign (resid 3 and name HA) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (37 viol avg 0.336) ! =========== i+1 contacts to residue 4 ============ assign (resid 4 and name HD*) (resid 5 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 6.000 assign (resid 5 and name HG*) (resid 4 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.018 assign (resid 4 and name HN) (resid 5 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (39 viol avg 0.362) assign (resid 5 and name HB*) (resid 4 and name HN) 4.400 2.600 2.600 ! Made 7 A after round 16 assign (resid 5 and name HE2*) (resid 4 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.358 assign (resid 4 and name HG*) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.292 assign (resid 4 and name HD*) (resid 5 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.250 assign (resid 4 and name HN) (resid 5 and name HB*) 4.400 2.600 2.600 ! Made 7 A after round 16 assign (resid 4 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.928 assign (resid 5 and name HN) (resid 4 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (32 viol avg 0.305) assign (resid 5 and name HG*) (resid 4 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (19 viol avg 0.226) assign (resid 5 and name HB*) (resid 4 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (37 viol avg 0.262) assign (resid 4 and name HA) (resid 5 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (19 viol avg 0.226) assign (resid 4 and name HG*) (resid 5 and name HE2*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (37 viol avg 0.196) assign (resid 5 and name HN) (resid 4 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (17 viol avg 0.393) assign (resid 5 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.460 assign (resid 5 and name HB*) (resid 4 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (37 viol avg 0.262) assign (resid 4 and name HA) (resid 5 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (37 viol avg 0.262) assign (resid 4 and name HA) (resid 5 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (37 viol avg 0.262) assign (resid 4 and name HG*) (resid 5 and name HE2*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (37 viol avg 0.196) assign (resid 5 and name HB*) (resid 4 and name HN) 4.400 2.600 2.600 ! Made 7A after round 16 assign (resid 4 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (81 viol avg 0.431) assign (resid 5 and name HE2*) (resid 4 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (32 viol avg 0.381) assign (resid 4 and name HA) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (27 viol avg 0.305) assign (resid 5 and name HN) (resid 4 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (27 viol avg 0.305) ! =========== i+1 contacts to residue 5 ============ assign (resid 6 and name HD*) (resid 5 and name HE2*) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (12 viol avg 0.075) assign (resid 5 and name HE2*) (resid 6 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (12 viol avg 0.075) assign (resid 5 and name HG*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.202 assign (resid 5 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.938 assign (resid 6 and name HD*) (resid 5 and name HE2*) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (12 viol avg 0.075) assign (resid 6 and name HB*) (resid 5 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (37 viol avg 0.249) assign (resid 5 and name HE2*) (resid 6 and name HG*) 4.400 2.600 2.600 ! could be commented out due to major violation after round 25 assign (resid 5 and name HA) (resid 6 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (32 viol avg 0.415) assign (resid 6 and name HN) (resid 5 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (32 viol avg 0.415) ! =========== i+1 contacts to residue 6 ============ !assign (resid 7 and name HA) (resid 6 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 assign (resid 7 and name HD*) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.032 assign (resid 6 and name HA) (resid 7 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (70 viol avg 0.403) assign (resid 7 and name HD*) (resid 6 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (11 viol avg 0.125) assign (resid 7 and name HB*) (resid 6 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (70 viol avg 0.403) assign (resid 6 and name HN) (resid 7 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (11 viol avg 0.125) assign (resid 7 and name HD*) (resid 6 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (47 viol avg 0.248) assign (resid 6 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.166 assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.044 assign (resid 7 and name HD*) (resid 6 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (47 viol avg 0.248) assign (resid 6 and name HN) (resid 7 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (11 viol avg 0.125) assign (resid 6 and name HA) (resid 7 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (19 viol avg 0.087) assign (resid 7 and name HG*) (resid 6 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (19 viol avg 0.087) assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.866 assign (resid 6 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (53 viol avg 0.685) assign (resid 7 and name HD*) (resid 6 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.229 assign (resid 6 and name HA) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.207 assign (resid 7 and name HD*) (resid 6 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.156 assign (resid 6 and name HA) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.134 ! =========== i+1 contacts to residue 7 ============ assign (resid 7 and name HD*) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.138 assign (resid 7 and name HB*) (resid 8 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (23 viol avg 0.111) !assign (resid 7 and name HD*) (resid 8 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 30 assign (resid 8 and name HN) (resid 7 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 16. (12 viol avg 0.159) assign (resid 8 and name HG*) (resid 7 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (33 viol avg 0.216) assign (resid 7 and name HA) (resid 8 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (10 viol avg 0.127) assign (resid 8 and name HG*) (resid 7 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (33 viol avg 0.216) assign (resid 7 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.907 assign (resid 8 and name HN) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.890 assign (resid 8 and name HB*) (resid 7 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (10 viol avg 0.127) assign (resid 8 and name HN) (resid 7 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (49 viol avg 0.426) assign (resid 7 and name HA) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 10. (49 viol avg 0.426) ! =========== i+1 contacts to residue 8 ============ assign (resid 8 and name HN) (resid 9 and name HD**) 3.900 2.100 2.100 ! no changes - calc dist 5.111 assign (resid 9 and name HD**) (resid 8 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.594 assign (resid 9 and name HD**) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.574 assign (resid 9 and name HD**) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.574 assign (resid 8 and name HN) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.551 assign (resid 8 and name HD*) (resid 9 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (10 viol avg 0.108) assign (resid 9 and name HD**) (resid 8 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (11 viol avg 0.089) assign (resid 9 and name HD**) (resid 8 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.344 assign (resid 9 and name HD**) (resid 8 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (11 viol avg 0.089) assign (resid 8 and name HA) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (38 viol avg 0.383) assign (resid 8 and name HD*) (resid 9 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (11 viol avg 0.089) assign (resid 9 and name HN) (resid 8 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (10 viol avg 0.108) assign (resid 8 and name HA) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (38 viol avg 0.383) assign (resid 8 and name HD*) (resid 9 and name HD**) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (11 viol avg 0.089) assign (resid 8 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (62 viol avg 0.689) assign (resid 8 and name HA) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (39 viol avg 0.454) assign (resid 9 and name HN) (resid 8 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (39 viol avg 0.454) ! =========== i+1 contacts to residue 9 ============ assign (resid 10 and name HB*) (resid 9 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.265 assign (resid 10 and name HB*) (resid 9 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.230 assign (resid 10 and name HB*) (resid 9 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.051 assign (resid 10 and name HN) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.032 assign (resid 9 and name HD**) (resid 10 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (11 viol avg 0.083) assign (resid 9 and name HD**) (resid 10 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (11 viol avg 0.083) assign (resid 10 and name HN) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (11 viol avg 0.083) assign (resid 9 and name HG) (resid 10 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (11 viol avg 0.125) assign (resid 9 and name HB*) (resid 10 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.329 assign (resid 10 and name HN) (resid 9 and name HG) 3.900 2.100 2.100 ! incr to 6.0 after round 17. (11 viol avg 0.125) assign (resid 10 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.990 assign (resid 9 and name HA) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (76 viol avg 0.573) ! =========== i+1 contacts to residue 10 ============ assign (resid 10 and name HB*) (resid 11 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 36. (12 viol avg 0.127) assign (resid 10 and name HN) (resid 11 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (44 viol avg 0.386) assign (resid 10 and name HA) (resid 11 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (17 viol avg 0.237) assign (resid 10 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.436 assign (resid 10 and name HB*) (resid 11 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.294 assign (resid 10 and name HA) (resid 11 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (17 viol avg 0.237) ! =========== i+1 contacts to residue 11 ============ !assign (resid 12 and name HG*) (resid 11 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 assign (resid 11 and name HA) (resid 12 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (37 viol avg 0.299) !assign (resid 11 and name HA) (resid 12 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 15 assign (resid 12 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.257 assign (resid 12 and name HN) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign (resid 11 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.008 assign (resid 11 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.902 assign (resid 11 and name HA) (resid 12 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (79 viol avg 0.263) assign (resid 12 and name HN) (resid 11 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 4. (79 viol avg 0.263) ! =========== i+1 contacts to residue 12 ============ assign (resid 12 and name HB*) (resid 13 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.675 assign (resid 12 and name HG*) (resid 13 and name HA*) 3.900 2.100 2.100 ! incr to 6.0 after round 3. (67 viol avg 0.374) assign (resid 12 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.644 assign (resid 13 and name HA*) (resid 12 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (62 viol avg 0.255) assign (resid 12 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.213 assign (resid 12 and name HD*) (resid 13 and name HA*) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (62 viol avg 0.255) assign (resid 13 and name HN) (resid 12 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.030 assign (resid 12 and name HB*) (resid 13 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.812 assign (resid 13 and name HA*) (resid 12 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (58 viol avg 0.386) assign (resid 12 and name HA) (resid 13 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (47 viol avg 0.603) ! =========== i+1 contacts to residue 13 ============ assign (resid 14 and name HG*) (resid 13 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.728 assign (resid 14 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.289 assign (resid 14 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.181 assign (resid 13 and name HA*) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.098 assign (resid 13 and name HA*) (resid 14 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (62 viol avg 0.381) assign (resid 14 and name HD*) (resid 13 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 16. (11 viol avg 0.162) assign (resid 13 and name HN) (resid 14 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 16. (11 viol avg 0.162) assign (resid 14 and name HG*) (resid 13 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.061 assign (resid 13 and name HA*) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.912 ! =========== i+1 contacts to residue 14 ============ assign (resid 14 and name HA) (resid 15 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.319 assign (resid 14 and name HD*) (resid 15 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (11 viol avg 0.141) assign (resid 14 and name HA) (resid 15 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.446 assign (resid 14 and name HD*) (resid 15 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (11 viol avg 0.141) assign (resid 14 and name HD*) (resid 15 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (22 viol avg 0.185) assign (resid 14 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.484 assign (resid 15 and name HN) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.401 assign (resid 15 and name HN) (resid 14 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (22 viol avg 0.185) assign (resid 14 and name HA) (resid 15 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.326 assign (resid 15 and name HN) (resid 14 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.320 ! =========== i+1 contacts to residue 15 ============ assign (resid 16 and name HD*) (resid 15 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.834 assign (resid 15 and name HE*) (resid 16 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (11 viol avg 0.141) assign (resid 15 and name HA) (resid 16 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.474 assign (resid 15 and name HN) (resid 16 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (33 viol avg 0.264) assign (resid 16 and name HD*) (resid 15 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (12 viol avg 0.108) assign (resid 16 and name HD*) (resid 15 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (33 viol avg 0.264) assign (resid 16 and name HD*) (resid 15 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.714 assign (resid 15 and name HA) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.636 assign (resid 15 and name HA) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.542 ! =========== i+1 contacts to residue 16 ============ assign (resid 16 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.375 assign (resid 16 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.128 assign (resid 17 and name HN) (resid 16 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.002 assign (resid 16 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.683 !assign (resid 17 and name HZ) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.650 assign (resid 17 and name HN) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.620 assign (resid 17 and name HD*) (resid 16 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (13 viol avg 0.304) assign (resid 17 and name HN) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.412 assign (resid 16 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.311 assign (resid 17 and name HN) (resid 16 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (25 viol avg 0.159) assign (resid 17 and name HN) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.880 ! =========== i+1 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 1 ============ assign (resid 1 and name HB*) (resid 3 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (16 viol avg 0.186) assign (resid 3 and name HN) (resid 1 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (14 viol avg 0.191) assign (resid 1 and name HG*) (resid 3 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 18. (14 viol avg 0.191) assign (resid 1 and name HA) (resid 3 and name HN) 4.400 2.600 2.600 ! Made 7 A after round 18 ! =========== i+2 contacts to residue 2 ============ assign (resid 2 and name HB*) (resid 4 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (18 viol avg 0.205) assign (resid 2 and name HB*) (resid 4 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (18 viol avg 0.205) !assign (resid 2 and name HZ) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.173 assign (resid 2 and name HD*) (resid 4 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (10 viol avg 0.100) assign (resid 4 and name HA) (resid 2 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (10 viol avg 0.100) !assign (resid 4 and name HA) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.691 assign (resid 2 and name HD*) (resid 4 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 16. (24 viol avg 0.287) !assign (resid 4 and name HG*) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.491 !assign (resid 4 and name HB*) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.311 !assign (resid 2 and name HZ) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign (resid 2 and name HA) (resid 4 and name HN) 4.400 2.600 2.600 ! Made 7 A after round 16 ! =========== i+2 contacts to residue 3 ============ assign (resid 3 and name HG*) (resid 5 and name HN) 4.400 2.600 2.600 ! Made 7 A after round 16 assign (resid 5 and name HB*) (resid 3 and name HH**) 3.900 2.100 2.100 ! no changes - calc dist 5.320 assign (resid 5 and name HB*) (resid 3 and name HH**) 3.400 1.600 1.600 ! no changes - calc dist 4.976 assign (resid 5 and name HA) (resid 3 and name HH**) 3.400 1.600 1.600 ! no changes - calc dist 4.400 assign (resid 5 and name HA) (resid 3 and name HH**) 3.400 1.600 1.600 ! no changes - calc dist 4.286 assign (resid 5 and name HG*) (resid 3 and name HH**) 3.400 1.600 1.600 ! incr to 5.0 after round 25. (10 viol avg 0.086) assign (resid 5 and name HG*) (resid 3 and name HH**) 3.400 1.600 1.600 ! incr to 5.0 after round 25. (10 viol avg 0.086) assign (resid 3 and name HH**) (resid 5 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 25. (10 viol avg 0.086) assign (resid 5 and name HB*) (resid 3 and name HH**) 3.400 1.600 1.600 ! incr to 5.0 after round 17. (11 viol avg 0.241) ! =========== i+2 contacts to residue 4 ============ ! =========== i+2 contacts to residue 5 ============ !assign (resid 7 and name HD*) (resid 5 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 25 assign (resid 7 and name HD*) (resid 5 and name HG*) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (15 viol avg 0.159) !assign (resid 7 and name HD*) (resid 5 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 25 !assign (resid 7 and name HA) (resid 5 and name HG*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 13 ! =========== i+2 contacts to residue 6 ============ ! =========== i+2 contacts to residue 7 ============ assign (resid 9 and name HG) (resid 7 and name HD*) 3.900 2.100 2.100 ! no changes - calc dist 5.868 !assign (resid 7 and name HG*) (resid 9 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 20 assign (resid 7 and name HG*) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.681 assign (resid 7 and name HB*) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.618 assign (resid 7 and name HD*) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.598 assign (resid 9 and name HG) (resid 7 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 3. (51 viol avg 0.391) assign (resid 9 and name HD**) (resid 7 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.426 assign (resid 7 and name HB*) (resid 9 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (15 viol avg 0.129) assign (resid 9 and name HN) (resid 7 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 19. (15 viol avg 0.129) assign (resid 7 and name HD*) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.155 assign (resid 9 and name HD**) (resid 7 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.131 assign (resid 7 and name HG*) (resid 9 and name HD**) 3.400 1.600 1.600 ! no changes - calc dist 4.084 assign (resid 9 and name HD**) (resid 7 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 14. (19 viol avg 0.241) assign (resid 7 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.852 assign (resid 9 and name HD**) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.793 assign (resid 7 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.683 assign (resid 7 and name HB*) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.623 assign (resid 9 and name HD**) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.416 assign (resid 7 and name HD*) (resid 9 and name HD**) 3.400 1.600 1.600 ! incr to 5.0 after round 4. (56 viol avg 0.344) ! =========== i+2 contacts to residue 8 ============ ! =========== i+2 contacts to residue 9 ============ assign (resid 9 and name HD**) (resid 11 and name HE1) 4.400 2.600 2.600 ! made 7 A after round 26 assign (resid 11 and name HN) (resid 9 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.178 assign (resid 9 and name HB*) (resid 11 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (30 viol avg 0.432) ! =========== i+2 contacts to residue 10 ============ ! =========== i+2 contacts to residue 11 ============ ! =========== i+2 contacts to residue 12 ============ !assign (resid 12 and name HN) (resid 14 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 20 ! =========== i+2 contacts to residue 13 ============ assign (resid 15 and name HN) (resid 13 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 15. (11 viol avg 0.197) ! =========== i+2 contacts to residue 14 ============ ! =========== i+2 contacts to residue 15 ============ !assign (resid 15 and name HE*) (resid 17 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.814 assign (resid 17 and name HN) (resid 15 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.757 assign (resid 15 and name HA) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.709 assign (resid 17 and name HN) (resid 15 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.654 assign (resid 15 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.633 assign (resid 15 and name HN) (resid 17 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (19 viol avg 0.158) assign (resid 15 and name HE*) (resid 17 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (14 viol avg 0.104) ! =========== i+2 contacts to residue 16 ============ ! =========== i+2 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 3 contacts ! =========== i+3 contacts to residue 1 ============ ! =========== i+3 contacts to residue 2 ============ !assign (resid 2 and name HZ) (resid 5 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (35 viol avg 0.359) ! =========== i+3 contacts to residue 3 ============ assign (resid 6 and name HN) (resid 3 and name HH**) 3.900 2.100 2.100 ! no changes - calc dist 5.280 assign (resid 3 and name HH**) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.379 assign (resid 6 and name HN) (resid 3 and name HH**) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (51 viol avg 0.551) ! =========== i+3 contacts to residue 4 ============ ! =========== i+3 contacts to residue 5 ============ ! =========== i+3 contacts to residue 6 ============ ! =========== i+3 contacts to residue 7 ============ ! =========== i+3 contacts to residue 8 ============ ! =========== i+3 contacts to residue 9 ============ ! =========== i+3 contacts to residue 10 ============ ! =========== i+3 contacts to residue 11 ============ ! =========== i+3 contacts to residue 12 ============ !assign (resid 12 and name HN) (resid 15 and name HG*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 16 ! =========== i+3 contacts to residue 13 ============ ! =========== i+3 contacts to residue 14 ============ ! =========== i+3 contacts to residue 15 ============ ! =========== i+3 contacts to residue 16 ============ ! =========== i+3 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 4 contacts ! =========== i+4 contacts to residue 1 ============ ! =========== i+4 contacts to residue 2 ============ ! =========== i+4 contacts to residue 3 ============ ! =========== i+4 contacts to residue 4 ============ ! =========== i+4 contacts to residue 5 ============ ! =========== i+4 contacts to residue 6 ============ ! =========== i+4 contacts to residue 7 ============ ! =========== i+4 contacts to residue 8 ============ ! =========== i+4 contacts to residue 9 ============ !assign (resid 9 and name HD**) (resid 13 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 35 !assign (resid 9 and name HB*) (resid 13 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 32 !assign (resid 9 and name HB*) (resid 13 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 30 !assign (resid 9 and name HD**) (resid 13 and name HA*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 20 ! =========== i+4 contacts to residue 10 ============ ! =========== i+4 contacts to residue 11 ============ ! =========== i+4 contacts to residue 12 ============ ! =========== i+4 contacts to residue 13 ============ ! =========== i+4 contacts to residue 14 ============ ! =========== i+4 contacts to residue 15 ============ ! =========== i+4 contacts to residue 16 ============ ! =========== i+4 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 5 and longer contacts ! =========== i+5 or longer contacts to residue 1 ============ ! =========== i+5 or longer contacts to residue 2 ============ ! =========== i+5 or longer contacts to residue 3 ============ ! =========== i+5 or longer contacts to residue 4 ============ ! =========== i+5 or longer contacts to residue 5 ============ ! =========== i+5 or longer contacts to residue 6 ============ ! =========== i+5 or longer contacts to residue 7 ============ ! =========== i+5 or longer contacts to residue 8 ============ ! =========== i+5 or longer contacts to residue 9 ============ ! =========== i+5 or longer contacts to residue 10 ============ ! =========== i+5 or longer contacts to residue 11 ============ !assign (resid 16 and name HD*) (resid 11 and name HE1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 ! =========== i+5 or longer contacts to residue 12 ============ ! =========== i+5 or longer contacts to residue 13 ============ ! =========== i+5 or longer contacts to residue 14 ============ ! =========== i+5 or longer contacts to residue 15 ============ ! =========== i+5 or longer contacts to residue 16 ============ ! =========== i+5 or longer contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! Ambiguous NOEs assign ((resid 7 and name HD*) or (resid 14 and name HD*)) ((resid 9 and name HN)) 4.400 2.600 2.600 ! made 7A after round 20 assign ((resid 6 and name HA)) ((resid 6 and name HE) or (resid 6 and name HH**)) 3.900 2.100 2.100 ! no changes - calc dist 5.186 assign ((resid 8 and name HB*)) ((resid 8 and name HE) or (resid 8 and name HH**)) 3.900 2.100 2.100 ! no changes - calc dist 5.115 assign ((resid 2 and name HB*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 3.900 2.100 2.100 ! no changes - calc dist 5.060 assign ((resid 6 and name HE) or (resid 6 and name HH**)) ((resid 5 and name HG*)) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (12 viol avg 0.140) assign ((resid 4 and name HN)) ((resid 4 and name HE) or (resid 4 and name HH**)) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (18 viol avg 0.131) assign ((resid 8 and name HE) or (resid 8 and name HH**) or (resid 2 and name HD*)) ((resid 5 and name HN)) 4.400 2.600 2.600 ! made 7A after round 17 assign ((resid 2 and name HB*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (52 viol avg 0.678) assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HB*)) 3.400 1.600 1.600 ! no changes - calc dist 4.071 assign ((resid 6 and name HE) or (resid 6 and name HH**)) ((resid 6 and name HB*)) 3.400 1.600 1.600 ! no changes - calc dist 4.053 assign ((resid 2 and name HA)) ((resid 3 and name HB*) or (resid 4 and name HB*)) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (49 viol avg 0.297) assign ((resid 4 and name HE) or (resid 4 and name HH**)) ((resid 5 and name HG*)) 4.400 2.600 2.600 ! Made 7 A after round 33 assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (14 viol avg 0.137) assign ((resid 4 and name HA)) ((resid 4 and name HE) or (resid 4 and name HH**)) 3.400 1.600 1.600 ! incr to 5.0 after round 20. (10 viol avg 0.166) assign ((resid 4 and name HB*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.733 assign ((resid 4 and name HB*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.721 assign ((resid 4 and name HE) or (resid 4 and name HH**)) ((resid 4 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.706 assign ((resid 6 and name HB*)) ((resid 6 and name HE) or (resid 6 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.694 assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.682 assign ((resid 4 and name HE) or (resid 4 and name HH**)) ((resid 4 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.667 assign ((resid 7 and name HD*)) ((resid 6 and name HD*) or (resid 8 and name HD*)) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (43 viol avg 0.267) assign ((resid 7 and name HD*)) ((resid 6 and name HE) or (resid 6 and name HH**)) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (14 viol avg 0.203) assign ((resid 8 and name HG*)) ((resid 8 and name HE) or (resid 8 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.372 assign ((resid 3 and name HB*) or (resid 4 and name HB*)) ((resid 2 and name HA)) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (49 viol avg 0.297) assign ((resid 6 and name HA)) ((resid 6 and name HD*) or (resid 8 and name HD*)) 3.400 1.600 1.600 ! incr to 5.0 after round 25. (16 viol avg 0.119) assign ((resid 8 and name HE) or (resid 8 and name HH**) or (resid 6 and name HE) or (resid 6 and name HH**)) ((resid 9 and name HA)) 4.400 2.600 2.600 ! made 7A after round 26 assign ((resid 4 and name HG*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.117 assign ((resid 9 and name HA)) ((resid 8 and name HE) or (resid 8 and name HH**) or (resid 6 and name HE) or (resid 6 and name HH**)) 4.400 2.600 2.600 ! made 7A violation after round 26 assign ((resid 6 and name HH**) or (resid 8 and name HH**)) ((resid 7 and name HD*)) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (11 viol avg 0.086) assign ((resid 8 and name HB*)) ((resid 8 and name HE) or (resid 8 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 3.011 assign ((resid 5 and name HN)) ((resid 4 and name HE) or (resid 4 and name HH**)) 3.900 2.100 2.100 ! incr to 6.0 after round 18. (11 viol avg 0.130) assign ((resid 6 and name HB*)) ((resid 6 and name HE) or (resid 6 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 2.955 assign ((resid 4 and name HE) or (resid 4 and name HH**)) ((resid 4 and name HG*)) 2.900 1.100 1.100 ! no changes - calc dist 2.933 assign ((resid 4 and name HE) or (resid 4 and name HH**)) ((resid 4 and name HD*)) 2.900 1.100 1.100 ! no changes - calc dist 2.915 assign ((resid 4 and name HD*)) ((resid 4 and name HE) or (resid 4 and name HH**)) 2.900 1.100 1.100 ! no changes - calc dist 2.820 assign ((resid 6 and name HN)) ((resid 6 and name HE) or (resid 6 and name HH**)) 3.900 2.100 2.100 ! incr to 6.0 after round 20. (10 viol avg 0.101) assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HG*)) 2.300 0.500 0.500 ! no changes - calc dist 2.782 assign ((resid 8 and name HE) or (resid 8 and name HH**)) ((resid 8 and name HD*)) 2.300 0.500 0.500 ! no changes - calc dist 2.696 assign ((resid 3 and name HB*) or (resid 4 and name HB*)) ((resid 4 and name HN)) 2.900 1.100 1.100 ! incr to 4.0 after round 11. (34 viol avg 0.176) assign ((resid 6 and name HD*)) ((resid 6 and name HE) or (resid 6 and name HH**)) 2.300 0.500 0.500 ! no changes - calc dist 2.423 assign ((resid 7 and name HD*) or (resid 14 and name HD*)) ((resid 7 and name HG*) or (resid 14 and name HG*)) 2.300 0.500 0.500 ! no changes - calc dist 1.856 ! from here on, i changed all the PHE HZ assignemnts to HZ or HE* !assign (resid 2 and name HZ) (resid 2 and name HA) 3.9 2.100 2.100 assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 2 and name HA)) 3.900 2.100 2.100 ! Made ambiguos after round 5 Hz->HZor HE !assign (resid 17 and name HZ) (resid 17 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (100 viol avg 1.068) assign ((resid 17 and name HZ) or (resid 17 and name HE*)) ((resid 17 and name HB*)) 3.400 1.600 1.600 ! Made ambiguos after round 5 Hz->HZor HE !assign (resid 2 and name HZ) (resid 3 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.192 assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 3 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (20 viol avg 0.249) !assign (resid 2 and name HZ) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 4 and name HA)) 3.900 2.100 2.100 ! Made ambiguos after round 5 Hz->HZor HE !assign (resid 3 and name HD*) (resid 2 and name HZ) 3.900 2.100 2.100 ! shortened - calc dist 6.000 assign ((resid 3 and name HD*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 4.400 2.600 2.600 ! made 7A after round 14 !assign (resid 1 and name HA) (resid 2 and name HZ) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (74 viol avg 0.318) !assign ((resid 1 and name HA)) ! ((resid 2 and name HZ) or (resid 2 and name HE*)) ! 3.900 2.100 2.100 ! removed after round 18 !assign (resid 4 and name HB*) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.311 assign ((resid 4 and name HB*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.900 2.100 2.100 ! incr to 6.0 after round 34. (11 viol avg 0.085) !assign (resid 4 and name HG*) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.491 assign ((resid 4 and name HG*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (30 viol avg 0.321) !assign (resid 4 and name HA) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.691 assign ((resid 4 and name HA)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (15 viol avg 0.283) !assign (resid 4 and name HD*) (resid 2 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.674 assign ((resid 4 and name HD*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.400 1.600 1.600 ! Made ambiguos after round 5 Hz->HZor HEassign ((resid 1 and name HA)) !assign (resid 2 and name HZ) (resid 5 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 4. (35 viol avg 0.359) assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 5 and name HN)) 4.400 2.600 2.600 ! could be commented out due to major violation after round 16 !assign (resid 2 and name HA) (resid 2 and name HZ) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 assign ((resid 2 and name HA)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.900 2.100 2.100 ! Made ambiguos after round 5 Hz->HZor HE !assign (resid 2 and name HB*) (resid 2 and name HZ) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (100 viol avg 0.916) assign ((resid 2 and name HB*)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.400 1.600 1.600 ! Made ambiguos after round 5 Hz->HZor HE !assign (resid 3 and name HN) (resid 2 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.334 assign ((resid 3 and name HN)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.900 2.100 2.100 ! incr to 6.0 after round 15. (20 viol avg 0.249) !assign (resid 2 and name HZ) (resid 3 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 2. (45 viol avg 0.734) assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 3 and name HD*)) 4.400 2.600 2.600 ! Made 7A after round 14 !assign (resid 2 and name HZ) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.173 assign ((resid 2 and name HZ) or (resid 2 and name HE*)) ((resid 4 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 16. (10 viol avg 0.157) !assign (resid 4 and name HA) (resid 2 and name HZ) 2.900 1.100 1.100 ! no changes - calc dist 3.691 assign ((resid 4 and name HA)) ((resid 2 and name HZ) or (resid 2 and name HE*)) 3.400 1.600 1.600 ! incr to 5.0 after round 13. (15 viol avg 0.283) !assign (resid 15 and name HE*) (resid 17 and name HZ) 3.400 1.600 1.600 ! no changes - calc dist 4.814 assign ((resid 15 and name HE*)) ((resid 17 and name HZ) or (resid 17 and name HE*)) 3.4 1.600 1.600 ! Made ambiguos after round 5 Hz->HZor HE !I made ambiguous after round 9. !assign (resid 5 and name HB*) (resid 8 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 8 assign ((resid 5 and name HB*)) ((resid 6 and name HD*) or (resid 8 and name HD*)) 4.400 2.600 2.600 ! made 7 A after round 34 !assign (resid 7 and name HA) (resid 6 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 assign ((resid 7 and name HA) or (resid 10 and name HA)) ((resid 6 and name HD*) or (resid 8 and name HD*)) 3.900 2.100 2.100 ! incr to 6.0 after round 33. (10 viol avg 0.143) !assign (resid 12 and name HG*) (resid 11 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 assign ((resid 12 and name HG*)) ((resid 11 and name HN) or (resid 8 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (21 viol avg 0.326) !assign (resid 16 and name HD*) (resid 11 and name HE1) 3.900 2.100 2.100 ! could be commented out due to major violation after round 11 assign ((resid 14 and name HD*) or (resid 16 and name HD*)) ((resid 11 and name HE1)) 4.400 2.600 2.600 ! made 7 A after round 26 !assign (resid 7 and name HA) (resid 5 and name HG*) 3.900 2.100 2.100 ! modified after round13 !assign ((resid 7 and name HA) or (resid 10 and name HA)) ! ((resid 5 and name HG*)) ! 3.900 2.100 2.100 ! could be commented out due to major violation after round 20 !assign (resid 8 and name HN) (resid 10 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 14 assign ((resid 8 and name HN) or (resid 11 and name HN)) ((resid 10 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 14. (19 viol avg 0.316) !assign (resid 10 and name HN) (resid 8 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 14 assign ((resid 10 and name HN )) ((resid 8 and name HN) or (resid 11 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (21 viol avg 0.326) !assign (resid 2 and name HA) (resid 3 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 14 !assign ((resid 2 and name HA )) ! ((resid 3 and name HD*) or (resid 11 and name HB*)) ! 3.900 2.100 2.100 ! incr to 6.0 after round 13. (21 viol avg 0.326) !assign (resid 11 and name HA) (resid 10 and name HN) 3.900 2.100 2.100 ! Made ambiguous after round 15 assign ((resid 11 and name HA )) ((resid 10 and name HN) or (resid 13 and name HN)) 3.900 2.100 2.100 ! incr to 6.0 after round 13. (21 viol avg 0.326) !assign (resid 11 and name HA) (resid 12 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 15 !assign ((resid 11 and name HA )) ! ((resid 12 and name HD*) or (resid 4 and name HG*)) ! 3.900 2.100 2.100 ! Removed after round 16 !assign (resid 6 and name HD*) (resid 5 and name HA) 3.900 2.100 2.100 ! made ambiguous after round 16 !assign ((resid 6 and name HD*) or (resid 8 and name HD*)) ! ((resid 5 and name HA)) ! 3.900 2.100 2.100 ! could be commented out due to major violation after round 19 !assign (resid 6 and name HG*) (resid 5 and name HA) 3.900 2.100 2.100 ! made ambiguous after round 19 assign ((resid 6 and name HG*) or (resid 3 and name HB*)) ((resid 5 and name HA)) 3.900 2.100 2.100 ! could be commented out due to major violation after round 19 !assign (resid 7 and name HG*) (resid 9 and name HN) 3.900 2.100 2.100 ! made ambiguous and 7A after round 20 assign ((resid 7 and name HG*) or (resid 14 and name HG*)) ((resid 9 and name HN)) 4.400 2.600 2.600 ! could be commented out due to major violation after round 19 !assign (resid 8 and name HD*) (resid 7 and name HD*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 30 assign ((resid 6 and name HD*) or (resid 8 and name HD*)) ((resid 7 and name HD*)) 3.900 2.100 2.100 ! made ambiguous after round30again. Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 HT1 LYS 1 13.173 14.389 7.653 2 H2 LYS 1 HT2 LYS 1 14.110 15.274 8.759 3 H3 LYS 1 HT3 LYS 1 12.547 14.762 9.184 4 HA LYS 1 HA LYS 1 15.050 13.304 9.204 5 HB2 LYS 1 HB2 LYS 1 13.793 13.849 11.249 6 HB3 LYS 1 HB1 LYS 1 12.387 12.987 10.623 7 HG2 LYS 1 HG2 LYS 1 13.541 10.885 10.679 8 HG3 LYS 1 HG1 LYS 1 15.088 11.673 10.995 9 HD2 LYS 1 HD2 LYS 1 12.851 12.172 12.913 10 HD3 LYS 1 HD1 LYS 1 13.657 10.604 12.974 11 HE2 LYS 1 HE2 LYS 1 15.335 13.084 12.860 12 HE3 LYS 1 HE1 LYS 1 14.587 12.633 14.392 13 HZ1 LYS 1 HZ1 LYS 1 16.347 11.306 14.626 14 HZ2 LYS 1 HZ2 LYS 1 16.773 11.404 12.984 15 HZ3 LYS 1 HZ3 LYS 1 15.594 10.292 13.494 16 H PHE 2 HN PHE 2 11.910 13.100 7.746 17 HA PHE 2 HA PHE 2 11.115 10.651 7.303 18 HB2 PHE 2 HB2 PHE 2 10.501 12.703 5.946 19 HB3 PHE 2 HB1 PHE 2 11.856 12.300 4.890 20 HD1 PHE 2 HD2 PHE 2 11.892 10.106 3.682 21 HD2 PHE 2 HD1 PHE 2 8.460 11.448 5.889 22 HE1 PHE 2 HE2 PHE 2 10.483 8.438 2.506 23 HE2 PHE 2 HE1 PHE 2 7.051 9.780 4.713 24 HZ PHE 2 HZ PHE 2 8.062 8.275 3.021 25 H ARG 3 HN ARG 3 12.507 8.946 7.629 26 HA ARG 3 HA ARG 3 14.759 8.643 5.746 27 HB2 ARG 3 HB2 ARG 3 14.946 8.463 8.375 28 HB3 ARG 3 HB1 ARG 3 14.345 6.830 8.090 29 HG2 ARG 3 HG2 ARG 3 16.783 8.064 6.770 30 HG3 ARG 3 HG1 ARG 3 16.812 6.873 8.070 31 HD2 ARG 3 HD2 ARG 3 15.355 5.426 6.479 32 HD3 ARG 3 HD1 ARG 3 15.918 6.519 5.216 33 HE ARG 3 HE ARG 3 18.223 5.759 6.452 34 HH11 ARG 3 HH21 ARG 3 15.485 4.084 5.159 35 HH12 ARG 3 HH22 ARG 3 16.387 2.678 4.700 36 HH21 ARG 3 HH11 ARG 3 19.414 3.921 5.850 37 HH22 ARG 3 HH12 ARG 3 18.612 2.586 5.092 38 H ARG 4 HN ARG 4 13.825 7.798 3.949 39 HA ARG 4 HA ARG 4 11.798 6.277 3.317 40 HB2 ARG 4 HB2 ARG 4 14.637 5.612 2.524 41 HB3 ARG 4 HB1 ARG 4 13.200 4.989 1.713 42 HG2 ARG 4 HG2 ARG 4 12.997 7.856 2.026 43 HG3 ARG 4 HG1 ARG 4 14.504 7.439 1.211 44 HD2 ARG 4 HD2 ARG 4 13.289 6.109 -0.436 45 HD3 ARG 4 HD1 ARG 4 11.772 6.401 0.410 46 HE ARG 4 HE ARG 4 12.830 8.904 -0.194 47 HH11 ARG 4 HH21 ARG 4 11.781 6.052 -1.850 48 HH12 ARG 4 HH22 ARG 4 11.270 6.899 -3.272 49 HH21 ARG 4 HH11 ARG 4 12.164 10.021 -2.056 50 HH22 ARG 4 HH12 ARG 4 11.487 9.146 -3.388 51 H GLN 5 HN GLN 5 10.761 4.741 4.387 52 HA GLN 5 HA GLN 5 11.131 3.153 6.387 53 HB2 GLN 5 HB2 GLN 5 10.235 1.161 4.795 54 HB3 GLN 5 HB1 GLN 5 9.218 2.477 5.382 55 HG2 GLN 5 HG2 GLN 5 10.784 2.784 2.829 56 HG3 GLN 5 HG1 GLN 5 9.226 1.961 2.829 57 HE21 GLN 5 HE21 GLN 5 10.618 4.990 2.439 58 HE22 GLN 5 HE22 GLN 5 9.267 5.948 2.811 59 H ARG 6 HN ARG 6 12.187 1.738 3.285 60 HA ARG 6 HA ARG 6 14.213 0.195 4.765 61 HB2 ARG 6 HB2 ARG 6 14.116 -0.661 2.078 62 HB3 ARG 6 HB1 ARG 6 13.488 -1.503 3.494 63 HG2 ARG 6 HG2 ARG 6 11.349 -0.295 3.273 64 HG3 ARG 6 HG1 ARG 6 11.975 0.557 1.860 65 HD2 ARG 6 HD2 ARG 6 10.540 -1.467 1.340 66 HD3 ARG 6 HD1 ARG 6 12.136 -1.471 0.597 67 HE ARG 6 HE ARG 6 12.637 -3.347 1.857 68 HH11 ARG 6 HH21 ARG 6 9.976 -1.622 3.240 69 HH12 ARG 6 HH22 ARG 6 9.655 -2.814 4.454 70 HH21 ARG 6 HH11 ARG 6 12.222 -4.916 3.446 71 HH22 ARG 6 HH12 ARG 6 10.927 -4.679 4.571 72 HA PRO 7 HA PRO 7 17.557 2.400 2.955 73 HB2 PRO 7 HB2 PRO 7 19.334 0.409 2.310 74 HB3 PRO 7 HB1 PRO 7 19.041 0.968 3.967 75 HG2 PRO 7 HG2 PRO 7 18.014 -1.447 2.574 76 HG3 PRO 7 HG1 PRO 7 18.520 -1.241 4.259 77 HD2 PRO 7 HD2 PRO 7 15.891 -1.299 3.482 78 HD3 PRO 7 HD1 PRO 7 16.464 -0.425 4.919 79 H ARG 8 HN ARG 8 19.263 2.034 0.972 80 HA ARG 8 HA ARG 8 18.423 2.857 -1.339 81 HB2 ARG 8 HB2 ARG 8 20.212 0.436 -1.076 82 HB3 ARG 8 HB1 ARG 8 20.047 1.405 -2.540 83 HG2 ARG 8 HG2 ARG 8 20.651 2.827 0.018 84 HG3 ARG 8 HG1 ARG 8 21.954 1.919 -0.750 85 HD2 ARG 8 HD2 ARG 8 20.284 3.741 -2.442 86 HD3 ARG 8 HD1 ARG 8 21.511 4.450 -1.397 87 HE ARG 8 HE ARG 8 22.740 2.362 -2.782 88 HH11 ARG 8 HH21 ARG 8 21.136 5.358 -3.435 89 HH12 ARG 8 HH22 ARG 8 22.042 5.689 -4.873 90 HH21 ARG 8 HH11 ARG 8 23.932 2.790 -4.668 91 HH22 ARG 8 HH12 ARG 8 23.625 4.235 -5.572 92 H LEU 9 HN LEU 9 18.913 -0.523 -1.886 93 HA LEU 9 HA LEU 9 17.332 -1.238 -3.800 94 HB2 LEU 9 HB2 LEU 9 16.626 -3.330 -2.484 95 HB3 LEU 9 HB1 LEU 9 18.352 -3.011 -2.652 96 HG LEU 9 HG LEU 9 17.126 -1.705 -0.317 97 HD11 LEU 9 HD11 LEU 9 15.801 -3.746 -0.257 98 HD12 LEU 9 HD12 LEU 9 17.049 -3.845 0.985 99 HD13 LEU 9 HD13 LEU 9 17.240 -4.729 -0.529 100 HD21 LEU 9 HD21 LEU 9 19.485 -3.589 -0.642 101 HD22 LEU 9 HD22 LEU 9 19.161 -2.554 0.749 102 HD23 LEU 9 HD23 LEU 9 19.570 -1.835 -0.808 103 H SER 10 HN SER 10 15.333 -0.834 -4.496 104 HA SER 10 HA SER 10 13.244 -0.178 -2.522 105 HB2 SER 10 HB2 SER 10 13.885 1.404 -4.461 106 HB3 SER 10 HB1 SER 10 13.038 0.257 -5.494 107 HG SER 10 HG SER 10 12.071 1.977 -3.526 108 H HIS 11 HN HIS 11 13.503 -2.707 -2.348 109 HA HIS 11 HA HIS 11 11.348 -4.109 -2.527 110 HB2 HIS 11 HB2 HIS 11 10.653 -3.663 -4.742 111 HB3 HIS 11 HB1 HIS 11 12.282 -3.889 -5.390 112 HD2 HIS 11 HD2 HIS 11 9.148 -6.016 -4.499 113 HE1 HIS 11 HE1 HIS 11 12.171 -8.683 -5.751 114 HE2 HIS 11 HE2 HIS 11 9.711 -8.479 -5.157 115 H LYS 12 HN LYS 12 14.476 -4.388 -4.155 116 HA LYS 12 HA LYS 12 16.290 -5.709 -3.402 117 HB2 LYS 12 HB2 LYS 12 14.855 -6.365 -1.352 118 HB3 LYS 12 HB1 LYS 12 14.397 -7.774 -2.315 119 HG2 LYS 12 HG2 LYS 12 16.783 -8.332 -2.624 120 HG3 LYS 12 HG1 LYS 12 17.231 -6.939 -1.639 121 HD2 LYS 12 HD2 LYS 12 15.257 -8.552 -0.266 122 HD3 LYS 12 HD1 LYS 12 16.649 -9.536 -0.722 123 HE2 LYS 12 HE2 LYS 12 16.857 -6.866 0.697 124 HE3 LYS 12 HE1 LYS 12 16.895 -8.426 1.520 125 HZ1 LYS 12 HZ1 LYS 12 18.819 -9.040 0.200 126 HZ2 LYS 12 HZ2 LYS 12 19.122 -7.609 1.066 127 HZ3 LYS 12 HZ3 LYS 12 18.781 -7.543 -0.597 128 H GLY 13 HN GLY 13 16.631 -5.983 -5.610 129 HA2 GLY 13 HA2 GLY 13 15.259 -8.229 -6.929 130 HA3 GLY 13 HA1 GLY 13 16.175 -6.963 -7.740 131 HA PRO 14 HA PRO 14 18.808 -10.813 -7.095 132 HB2 PRO 14 HB2 PRO 14 19.131 -11.452 -9.736 133 HB3 PRO 14 HB1 PRO 14 17.812 -12.084 -8.733 134 HG2 PRO 14 HG2 PRO 14 17.784 -9.890 -10.736 135 HG3 PRO 14 HG1 PRO 14 16.550 -11.108 -10.375 136 HD2 PRO 14 HD2 PRO 14 16.422 -8.506 -9.485 137 HD3 PRO 14 HD1 PRO 14 15.643 -9.870 -8.654 138 H MET 15 HN MET 15 20.697 -9.940 -6.544 139 HA MET 15 HA MET 15 22.941 -9.590 -7.779 140 HB2 MET 15 HB2 MET 15 23.198 -7.232 -8.564 141 HB3 MET 15 HB1 MET 15 22.130 -8.170 -9.589 142 HG2 MET 15 HG2 MET 15 20.437 -7.091 -7.629 143 HG3 MET 15 HG1 MET 15 21.571 -5.794 -7.987 144 HE1 MET 15 HE1 MET 15 21.992 -6.640 -11.538 145 HE2 MET 15 HE2 MET 15 22.518 -5.619 -10.202 146 HE3 MET 15 HE3 MET 15 21.452 -4.958 -11.439 147 HA PRO 16 HA PRO 16 22.744 -7.714 -3.575 148 HB2 PRO 16 HB2 PRO 16 23.790 -9.790 -2.179 149 HB3 PRO 16 HB1 PRO 16 22.070 -9.697 -2.599 150 HG2 PRO 16 HG2 PRO 16 24.221 -11.343 -3.794 151 HG3 PRO 16 HG1 PRO 16 22.499 -11.701 -3.591 152 HD2 PRO 16 HD2 PRO 16 23.727 -10.834 -5.970 153 HD3 PRO 16 HD1 PRO 16 21.981 -10.844 -5.645 154 H PHE 17 HN PHE 17 24.765 -7.648 -5.775 155 HA PHE 17 HA PHE 17 27.295 -8.078 -5.630 156 HB2 PHE 17 HB2 PHE 17 25.835 -5.676 -6.203 157 HB3 PHE 17 HB1 PHE 17 27.380 -5.265 -5.458 158 HD1 PHE 17 HD2 PHE 17 25.827 -7.287 -8.182 159 HD2 PHE 17 HD1 PHE 17 29.411 -5.474 -6.660 160 HE1 PHE 17 HE2 PHE 17 26.993 -7.808 -10.308 161 HE2 PHE 17 HE1 PHE 17 30.577 -5.994 -8.786 162 HZ PHE 17 HZ PHE 17 29.368 -7.162 -10.610 Start of MODEL 2 1 H1 LYS 1 HT1 LYS 1 38.529 2.153 -15.640 2 H2 LYS 1 HT2 LYS 1 38.727 0.596 -14.988 3 H3 LYS 1 HT3 LYS 1 37.694 1.713 -14.230 4 HA LYS 1 HA LYS 1 36.009 1.390 -15.674 5 HB2 LYS 1 HB2 LYS 1 37.739 2.101 -17.534 6 HB3 LYS 1 HB1 LYS 1 37.789 0.369 -17.864 7 HG2 LYS 1 HG2 LYS 1 35.313 0.360 -18.081 8 HG3 LYS 1 HG1 LYS 1 35.303 2.106 -17.829 9 HD2 LYS 1 HD2 LYS 1 36.458 2.519 -19.859 10 HD3 LYS 1 HD1 LYS 1 36.953 0.834 -20.014 11 HE2 LYS 1 HE2 LYS 1 34.045 1.656 -20.031 12 HE3 LYS 1 HE1 LYS 1 35.008 1.591 -21.507 13 HZ1 LYS 1 HZ1 LYS 1 33.824 -0.533 -20.064 14 HZ2 LYS 1 HZ2 LYS 1 35.505 -0.765 -20.152 15 HZ3 LYS 1 HZ3 LYS 1 34.595 -0.569 -21.574 16 H PHE 2 HN PHE 2 37.443 -0.443 -13.890 17 HA PHE 2 HA PHE 2 37.964 -2.959 -14.358 18 HB2 PHE 2 HB2 PHE 2 37.576 -2.595 -12.124 19 HB3 PHE 2 HB1 PHE 2 36.032 -1.796 -12.411 20 HD1 PHE 2 HD2 PHE 2 37.399 -5.121 -13.489 21 HD2 PHE 2 HD1 PHE 2 34.333 -3.001 -11.353 22 HE1 PHE 2 HE2 PHE 2 36.214 -7.259 -13.066 23 HE2 PHE 2 HE1 PHE 2 33.150 -5.138 -10.930 24 HZ PHE 2 HZ PHE 2 34.090 -7.268 -11.786 25 H ARG 3 HN ARG 3 34.643 -1.742 -14.684 26 HA ARG 3 HA ARG 3 33.058 -2.375 -16.295 27 HB2 ARG 3 HB2 ARG 3 35.065 -3.665 -17.419 28 HB3 ARG 3 HB1 ARG 3 34.301 -5.071 -16.672 29 HG2 ARG 3 HG2 ARG 3 32.905 -3.085 -18.497 30 HG3 ARG 3 HG1 ARG 3 33.483 -4.678 -18.981 31 HD2 ARG 3 HD2 ARG 3 32.034 -5.573 -17.030 32 HD3 ARG 3 HD1 ARG 3 31.251 -3.996 -17.076 33 HE ARG 3 HE ARG 3 31.172 -4.797 -19.675 34 HH11 ARG 3 HH21 ARG 3 30.305 -6.257 -16.660 35 HH12 ARG 3 HH22 ARG 3 29.029 -7.214 -17.334 36 HH21 ARG 3 HH11 ARG 3 29.499 -6.046 -20.564 37 HH22 ARG 3 HH12 ARG 3 28.569 -7.093 -19.543 38 H ARG 4 HN ARG 4 31.333 -2.598 -14.986 39 HA ARG 4 HA ARG 4 31.220 -4.864 -13.124 40 HB2 ARG 4 HB2 ARG 4 29.347 -2.503 -13.399 41 HB3 ARG 4 HB1 ARG 4 29.339 -3.699 -12.104 42 HG2 ARG 4 HG2 ARG 4 30.973 -2.616 -10.996 43 HG3 ARG 4 HG1 ARG 4 31.991 -2.566 -12.434 44 HD2 ARG 4 HD2 ARG 4 30.694 -0.607 -13.251 45 HD3 ARG 4 HD1 ARG 4 29.752 -0.637 -11.763 46 HE ARG 4 HE ARG 4 32.466 -0.521 -11.057 47 HH11 ARG 4 HH21 ARG 4 30.043 1.350 -12.669 48 HH12 ARG 4 HH22 ARG 4 30.752 2.877 -12.260 49 HH21 ARG 4 HH11 ARG 4 33.407 1.477 -10.522 50 HH22 ARG 4 HH12 ARG 4 32.657 2.948 -11.045 51 H GLN 5 HN GLN 5 28.908 -3.227 -15.268 52 HA GLN 5 HA GLN 5 28.091 -4.832 -17.130 53 HB2 GLN 5 HB2 GLN 5 26.365 -6.424 -16.238 54 HB3 GLN 5 HB1 GLN 5 28.004 -6.886 -15.819 55 HG2 GLN 5 HG2 GLN 5 27.164 -5.176 -13.741 56 HG3 GLN 5 HG1 GLN 5 25.773 -6.196 -14.087 57 HE21 GLN 5 HE21 GLN 5 28.352 -6.096 -12.066 58 HE22 GLN 5 HE22 GLN 5 28.654 -7.757 -11.884 59 H ARG 6 HN ARG 6 27.382 -2.702 -14.710 60 HA ARG 6 HA ARG 6 24.948 -1.994 -14.264 61 HB2 ARG 6 HB2 ARG 6 25.376 0.355 -15.032 62 HB3 ARG 6 HB1 ARG 6 26.663 -0.340 -14.047 63 HG2 ARG 6 HG2 ARG 6 27.134 -0.999 -16.806 64 HG3 ARG 6 HG1 ARG 6 26.886 0.741 -16.660 65 HD2 ARG 6 HD2 ARG 6 28.856 -0.933 -15.081 66 HD3 ARG 6 HD1 ARG 6 29.250 0.238 -16.336 67 HE ARG 6 HE ARG 6 28.634 0.821 -13.592 68 HH11 ARG 6 HH21 ARG 6 28.414 1.946 -16.857 69 HH12 ARG 6 HH22 ARG 6 28.373 3.622 -16.424 70 HH21 ARG 6 HH11 ARG 6 28.580 3.019 -13.016 71 HH22 ARG 6 HH12 ARG 6 28.467 4.230 -14.249 72 HA PRO 7 HA PRO 7 23.140 -2.584 -18.451 73 HB2 PRO 7 HB2 PRO 7 21.032 -4.121 -17.731 74 HB3 PRO 7 HB1 PRO 7 22.657 -4.792 -17.962 75 HG2 PRO 7 HG2 PRO 7 21.186 -4.226 -15.461 76 HG3 PRO 7 HG1 PRO 7 22.382 -5.481 -15.814 77 HD2 PRO 7 HD2 PRO 7 22.868 -3.057 -14.444 78 HD3 PRO 7 HD1 PRO 7 24.098 -4.175 -15.069 79 H ARG 8 HN ARG 8 20.508 -2.501 -18.905 80 HA ARG 8 HA ARG 8 19.695 0.078 -17.750 81 HB2 ARG 8 HB2 ARG 8 18.526 -1.361 -20.140 82 HB3 ARG 8 HB1 ARG 8 18.257 0.317 -19.669 83 HG2 ARG 8 HG2 ARG 8 20.915 -0.880 -20.507 84 HG3 ARG 8 HG1 ARG 8 19.910 0.183 -21.491 85 HD2 ARG 8 HD2 ARG 8 21.371 1.730 -20.574 86 HD3 ARG 8 HD1 ARG 8 20.079 1.768 -19.380 87 HE ARG 8 HE ARG 8 22.116 -0.190 -18.789 88 HH11 ARG 8 HH21 ARG 8 21.150 3.126 -18.564 89 HH12 ARG 8 HH22 ARG 8 22.122 3.457 -17.170 90 HH21 ARG 8 HH11 ARG 8 23.394 0.238 -16.961 91 HH22 ARG 8 HH12 ARG 8 23.393 1.823 -16.263 92 H LEU 9 HN LEU 9 18.544 -3.206 -18.324 93 HA LEU 9 HA LEU 9 16.037 -3.523 -17.787 94 HB2 LEU 9 HB2 LEU 9 17.983 -4.790 -15.857 95 HB3 LEU 9 HB1 LEU 9 16.435 -5.435 -16.403 96 HG LEU 9 HG LEU 9 18.880 -4.961 -18.135 97 HD11 LEU 9 HD11 LEU 9 18.933 -7.397 -18.313 98 HD12 LEU 9 HD12 LEU 9 17.487 -7.526 -17.312 99 HD13 LEU 9 HD13 LEU 9 18.993 -6.933 -16.613 100 HD21 LEU 9 HD21 LEU 9 17.304 -6.373 -19.724 101 HD22 LEU 9 HD22 LEU 9 17.120 -4.621 -19.623 102 HD23 LEU 9 HD23 LEU 9 16.026 -5.677 -18.728 103 H SER 10 HN SER 10 18.186 -2.711 -15.073 104 HA SER 10 HA SER 10 17.774 -1.119 -13.382 105 HB2 SER 10 HB2 SER 10 14.811 -1.504 -13.628 106 HB3 SER 10 HB1 SER 10 15.709 -0.136 -12.985 107 HG SER 10 HG SER 10 14.775 -0.389 -15.397 108 H HIS 11 HN HIS 11 16.777 -4.271 -13.859 109 HA HIS 11 HA HIS 11 15.467 -5.466 -11.980 110 HB2 HIS 11 HB2 HIS 11 18.170 -6.022 -13.010 111 HB3 HIS 11 HB1 HIS 11 17.754 -6.857 -11.512 112 HD2 HIS 11 HD2 HIS 11 17.574 -7.864 -14.987 113 HE1 HIS 11 HE1 HIS 11 13.807 -9.098 -13.532 114 HE2 HIS 11 HE2 HIS 11 15.468 -9.342 -15.437 115 H LYS 12 HN LYS 12 14.954 -4.482 -10.070 116 HA LYS 12 HA LYS 12 17.143 -3.787 -8.226 117 HB2 LYS 12 HB2 LYS 12 15.342 -2.630 -6.936 118 HB3 LYS 12 HB1 LYS 12 15.547 -2.001 -8.572 119 HG2 LYS 12 HG2 LYS 12 13.696 -4.174 -8.691 120 HG3 LYS 12 HG1 LYS 12 13.186 -3.095 -7.393 121 HD2 LYS 12 HD2 LYS 12 13.868 -2.197 -10.208 122 HD3 LYS 12 HD1 LYS 12 12.230 -2.443 -9.603 123 HE2 LYS 12 HE2 LYS 12 13.620 -0.808 -7.719 124 HE3 LYS 12 HE1 LYS 12 13.881 -0.127 -9.324 125 HZ1 LYS 12 HZ1 LYS 12 11.214 -0.911 -9.166 126 HZ2 LYS 12 HZ2 LYS 12 11.833 0.668 -9.262 127 HZ3 LYS 12 HZ3 LYS 12 11.556 -0.050 -7.746 128 H GLY 13 HN GLY 13 17.341 -6.261 -8.103 129 HA2 GLY 13 HA2 GLY 13 16.324 -7.106 -5.582 130 HA3 GLY 13 HA1 GLY 13 15.483 -7.927 -6.891 131 HA PRO 14 HA PRO 14 18.793 -10.798 -7.256 132 HB2 PRO 14 HB2 PRO 14 19.027 -11.147 -9.961 133 HB3 PRO 14 HB1 PRO 14 17.676 -11.790 -9.009 134 HG2 PRO 14 HG2 PRO 14 17.797 -9.364 -10.725 135 HG3 PRO 14 HG1 PRO 14 16.483 -10.534 -10.511 136 HD2 PRO 14 HD2 PRO 14 16.510 -8.076 -9.293 137 HD3 PRO 14 HD1 PRO 14 15.686 -9.496 -8.608 138 H MET 15 HN MET 15 20.672 -9.917 -6.552 139 HA MET 15 HA MET 15 22.971 -9.665 -7.712 140 HB2 MET 15 HB2 MET 15 23.325 -7.273 -8.439 141 HB3 MET 15 HB1 MET 15 22.327 -8.211 -9.536 142 HG2 MET 15 HG2 MET 15 20.680 -6.675 -9.289 143 HG3 MET 15 HG1 MET 15 20.599 -7.062 -7.569 144 HE1 MET 15 HE1 MET 15 20.560 -4.609 -6.108 145 HE2 MET 15 HE2 MET 15 19.614 -4.903 -7.566 146 HE3 MET 15 HE3 MET 15 20.463 -3.372 -7.370 147 HA PRO 16 HA PRO 16 22.718 -7.807 -3.501 148 HB2 PRO 16 HB2 PRO 16 23.620 -9.937 -2.088 149 HB3 PRO 16 HB1 PRO 16 21.920 -9.761 -2.563 150 HG2 PRO 16 HG2 PRO 16 24.029 -11.501 -3.697 151 HG3 PRO 16 HG1 PRO 16 22.285 -11.775 -3.558 152 HD2 PRO 16 HD2 PRO 16 23.643 -10.953 -5.884 153 HD3 PRO 16 HD1 PRO 16 21.886 -10.886 -5.624 154 H PHE 17 HN PHE 17 24.872 -7.883 -5.636 155 HA PHE 17 HA PHE 17 27.280 -8.027 -3.940 156 HB2 PHE 17 HB2 PHE 17 28.468 -8.602 -5.791 157 HB3 PHE 17 HB1 PHE 17 26.884 -9.073 -6.412 158 HD1 PHE 17 HD2 PHE 17 25.482 -7.156 -7.538 159 HD2 PHE 17 HD1 PHE 17 29.739 -7.035 -6.983 160 HE1 PHE 17 HE2 PHE 17 25.666 -5.448 -9.327 161 HE2 PHE 17 HE1 PHE 17 29.923 -5.327 -8.771 162 HZ PHE 17 HZ PHE 17 27.887 -4.533 -9.942 Start of MODEL 3 1 H1 LYS 1 HT1 LYS 1 17.648 -24.805 -37.218 2 H2 LYS 1 HT2 LYS 1 16.653 -23.783 -38.141 3 H3 LYS 1 HT3 LYS 1 16.226 -25.412 -37.916 4 HA LYS 1 HA LYS 1 14.964 -24.741 -36.235 5 HB2 LYS 1 HB2 LYS 1 16.150 -24.371 -34.118 6 HB3 LYS 1 HB1 LYS 1 16.940 -25.652 -35.037 7 HG2 LYS 1 HG2 LYS 1 18.185 -23.348 -35.958 8 HG3 LYS 1 HG1 LYS 1 17.973 -23.035 -34.235 9 HD2 LYS 1 HD2 LYS 1 19.247 -25.518 -35.427 10 HD3 LYS 1 HD1 LYS 1 20.115 -24.186 -34.662 11 HE2 LYS 1 HE2 LYS 1 18.151 -24.890 -32.801 12 HE3 LYS 1 HE1 LYS 1 18.737 -26.432 -33.424 13 HZ1 LYS 1 HZ1 LYS 1 20.399 -24.237 -32.311 14 HZ2 LYS 1 HZ2 LYS 1 21.010 -25.668 -32.993 15 HZ3 LYS 1 HZ3 LYS 1 20.080 -25.729 -31.573 16 H PHE 2 HN PHE 2 14.278 -22.916 -37.701 17 HA PHE 2 HA PHE 2 15.223 -20.277 -36.830 18 HB2 PHE 2 HB2 PHE 2 15.062 -20.141 -39.111 19 HB3 PHE 2 HB1 PHE 2 13.764 -21.331 -39.199 20 HD1 PHE 2 HD2 PHE 2 11.427 -20.687 -38.766 21 HD2 PHE 2 HD1 PHE 2 14.600 -17.793 -38.700 22 HE1 PHE 2 HE2 PHE 2 9.759 -18.856 -38.883 23 HE2 PHE 2 HE1 PHE 2 12.932 -15.962 -38.821 24 HZ PHE 2 HZ PHE 2 10.511 -16.494 -38.912 25 H ARG 3 HN ARG 3 14.183 -19.192 -35.315 26 HA ARG 3 HA ARG 3 11.419 -19.974 -34.648 27 HB2 ARG 3 HB2 ARG 3 12.232 -18.374 -32.585 28 HB3 ARG 3 HB1 ARG 3 12.378 -20.129 -32.606 29 HG2 ARG 3 HG2 ARG 3 14.652 -19.969 -33.494 30 HG3 ARG 3 HG1 ARG 3 14.515 -18.211 -33.587 31 HD2 ARG 3 HD2 ARG 3 14.336 -19.855 -31.046 32 HD3 ARG 3 HD1 ARG 3 15.741 -18.925 -31.560 33 HE ARG 3 HE ARG 3 13.458 -17.241 -31.473 34 HH11 ARG 3 HH21 ARG 3 15.672 -18.986 -29.465 35 HH12 ARG 3 HH22 ARG 3 15.530 -17.898 -28.126 36 HH21 ARG 3 HH11 ARG 3 13.271 -15.807 -29.720 37 HH22 ARG 3 HH12 ARG 3 14.170 -16.100 -28.269 38 H ARG 4 HN ARG 4 12.969 -16.981 -33.747 39 HA ARG 4 HA ARG 4 12.730 -14.824 -34.780 40 HB2 ARG 4 HB2 ARG 4 11.403 -15.848 -36.693 41 HB3 ARG 4 HB1 ARG 4 9.971 -15.632 -35.679 42 HG2 ARG 4 HG2 ARG 4 10.998 -13.180 -35.420 43 HG3 ARG 4 HG1 ARG 4 11.701 -13.584 -36.986 44 HD2 ARG 4 HD2 ARG 4 9.255 -14.395 -37.539 45 HD3 ARG 4 HD1 ARG 4 8.815 -13.312 -36.222 46 HE ARG 4 HE ARG 4 9.295 -11.521 -37.615 47 HH11 ARG 4 HH21 ARG 4 10.726 -14.438 -38.808 48 HH12 ARG 4 HH22 ARG 4 11.259 -13.731 -40.296 49 HH21 ARG 4 HH11 ARG 4 9.993 -10.587 -39.564 50 HH22 ARG 4 HH12 ARG 4 10.845 -11.551 -40.725 51 H GLN 5 HN GLN 5 12.603 -13.671 -32.972 52 HA GLN 5 HA GLN 5 10.689 -12.335 -31.841 53 HB2 GLN 5 HB2 GLN 5 9.706 -13.630 -29.929 54 HB3 GLN 5 HB1 GLN 5 9.123 -14.170 -31.492 55 HG2 GLN 5 HG2 GLN 5 11.446 -15.689 -31.026 56 HG3 GLN 5 HG1 GLN 5 10.633 -15.622 -29.468 57 HE21 GLN 5 HE21 GLN 5 10.622 -17.192 -32.519 58 HE22 GLN 5 HE22 GLN 5 9.131 -17.986 -32.354 59 H ARG 6 HN ARG 6 13.594 -13.644 -31.722 60 HA ARG 6 HA ARG 6 14.881 -14.009 -29.520 61 HB2 ARG 6 HB2 ARG 6 15.362 -11.878 -31.545 62 HB3 ARG 6 HB1 ARG 6 16.361 -11.875 -30.091 63 HG2 ARG 6 HG2 ARG 6 17.412 -13.211 -31.881 64 HG3 ARG 6 HG1 ARG 6 16.981 -14.231 -30.509 65 HD2 ARG 6 HD2 ARG 6 14.989 -15.016 -31.635 66 HD3 ARG 6 HD1 ARG 6 15.219 -13.860 -32.945 67 HE ARG 6 HE ARG 6 17.446 -15.673 -32.595 68 HH11 ARG 6 HH21 ARG 6 14.339 -15.138 -34.023 69 HH12 ARG 6 HH22 ARG 6 14.588 -16.259 -35.319 70 HH21 ARG 6 HH11 ARG 6 17.779 -17.147 -34.291 71 HH22 ARG 6 HH12 ARG 6 16.535 -17.398 -35.471 72 HA PRO 7 HA PRO 7 12.912 -10.802 -26.882 73 HB2 PRO 7 HB2 PRO 7 12.112 -12.423 -24.866 74 HB3 PRO 7 HB1 PRO 7 11.177 -12.231 -26.360 75 HG2 PRO 7 HG2 PRO 7 12.835 -14.492 -25.453 76 HG3 PRO 7 HG1 PRO 7 11.440 -14.473 -26.543 77 HD2 PRO 7 HD2 PRO 7 14.193 -14.590 -27.285 78 HD3 PRO 7 HD1 PRO 7 12.800 -14.407 -28.368 79 H ARG 8 HN ARG 8 14.285 -9.607 -25.724 80 HA ARG 8 HA ARG 8 16.737 -9.810 -24.890 81 HB2 ARG 8 HB2 ARG 8 16.198 -8.561 -22.788 82 HB3 ARG 8 HB1 ARG 8 15.439 -7.900 -24.236 83 HG2 ARG 8 HG2 ARG 8 13.396 -8.198 -23.347 84 HG3 ARG 8 HG1 ARG 8 13.721 -9.915 -23.110 85 HD2 ARG 8 HD2 ARG 8 13.224 -8.904 -20.954 86 HD3 ARG 8 HD1 ARG 8 14.927 -9.349 -20.996 87 HE ARG 8 HE ARG 8 14.616 -6.667 -21.870 88 HH11 ARG 8 HH21 ARG 8 14.439 -8.688 -19.067 89 HH12 ARG 8 HH22 ARG 8 14.850 -7.423 -17.958 90 HH21 ARG 8 HH11 ARG 8 15.152 -5.001 -20.423 91 HH22 ARG 8 HH12 ARG 8 15.254 -5.336 -18.726 92 H LEU 9 HN LEU 9 18.067 -10.892 -23.497 93 HA LEU 9 HA LEU 9 16.863 -13.141 -22.029 94 HB2 LEU 9 HB2 LEU 9 19.406 -12.696 -23.443 95 HB3 LEU 9 HB1 LEU 9 19.567 -13.545 -21.907 96 HG LEU 9 HG LEU 9 19.191 -15.064 -23.883 97 HD11 LEU 9 HD11 LEU 9 17.937 -15.097 -21.322 98 HD12 LEU 9 HD12 LEU 9 18.354 -16.471 -22.344 99 HD13 LEU 9 HD13 LEU 9 16.770 -15.711 -22.491 100 HD21 LEU 9 HD21 LEU 9 16.303 -14.400 -23.913 101 HD22 LEU 9 HD22 LEU 9 17.364 -14.876 -25.238 102 HD23 LEU 9 HD23 LEU 9 17.360 -13.208 -24.670 103 H SER 10 HN SER 10 19.503 -10.785 -21.606 104 HA SER 10 HA SER 10 20.485 -10.871 -19.231 105 HB2 SER 10 HB2 SER 10 18.994 -8.469 -20.274 106 HB3 SER 10 HB1 SER 10 20.000 -8.414 -18.829 107 HG SER 10 HG SER 10 21.591 -8.174 -20.172 108 H HIS 11 HN HIS 11 19.320 -12.307 -17.867 109 HA HIS 11 HA HIS 11 16.870 -11.233 -16.638 110 HB2 HIS 11 HB2 HIS 11 16.184 -13.367 -16.423 111 HB3 HIS 11 HB1 HIS 11 17.506 -13.777 -17.514 112 HD2 HIS 11 HD2 HIS 11 16.375 -15.147 -14.325 113 HE1 HIS 11 HE1 HIS 11 20.567 -15.067 -13.840 114 HE2 HIS 11 HE2 HIS 11 18.396 -16.010 -12.918 115 H LYS 12 HN LYS 12 20.027 -10.902 -16.164 116 HA LYS 12 HA LYS 12 21.165 -11.505 -13.931 117 HB2 LYS 12 HB2 LYS 12 20.498 -8.672 -14.713 118 HB3 LYS 12 HB1 LYS 12 21.611 -9.065 -13.402 119 HG2 LYS 12 HG2 LYS 12 23.239 -9.798 -14.826 120 HG3 LYS 12 HG1 LYS 12 22.077 -10.515 -15.944 121 HD2 LYS 12 HD2 LYS 12 21.615 -8.427 -16.975 122 HD3 LYS 12 HD1 LYS 12 22.381 -7.523 -15.667 123 HE2 LYS 12 HE2 LYS 12 24.150 -9.480 -16.981 124 HE3 LYS 12 HE1 LYS 12 23.614 -8.168 -18.031 125 HZ1 LYS 12 HZ1 LYS 12 25.534 -8.100 -15.977 126 HZ2 LYS 12 HZ2 LYS 12 24.259 -7.053 -15.566 127 HZ3 LYS 12 HZ3 LYS 12 25.078 -6.860 -17.042 128 H GLY 13 HN GLY 13 18.653 -8.986 -13.614 129 HA2 GLY 13 HA2 GLY 13 17.115 -8.572 -11.956 130 HA3 GLY 13 HA1 GLY 13 17.295 -10.253 -11.466 131 HA PRO 14 HA PRO 14 18.851 -7.328 -8.115 132 HB2 PRO 14 HB2 PRO 14 17.638 -9.564 -6.556 133 HB3 PRO 14 HB1 PRO 14 17.527 -7.813 -6.292 134 HG2 PRO 14 HG2 PRO 14 15.492 -9.205 -7.304 135 HG3 PRO 14 HG1 PRO 14 15.847 -7.551 -7.830 136 HD2 PRO 14 HD2 PRO 14 16.319 -10.123 -9.269 137 HD3 PRO 14 HD1 PRO 14 15.953 -8.511 -9.923 138 H MET 15 HN MET 15 21.012 -7.607 -8.025 139 HA MET 15 HA MET 15 22.095 -10.310 -7.602 140 HB2 MET 15 HB2 MET 15 24.223 -8.508 -7.949 141 HB3 MET 15 HB1 MET 15 23.600 -9.653 -9.133 142 HG2 MET 15 HG2 MET 15 21.978 -7.968 -9.917 143 HG3 MET 15 HG1 MET 15 22.592 -6.821 -8.726 144 HE1 MET 15 HE1 MET 15 23.923 -4.922 -9.690 145 HE2 MET 15 HE2 MET 15 25.601 -5.306 -10.062 146 HE3 MET 15 HE3 MET 15 24.869 -5.928 -8.585 147 HA PRO 16 HA PRO 16 23.278 -9.508 -3.452 148 HB2 PRO 16 HB2 PRO 16 25.809 -10.578 -3.321 149 HB3 PRO 16 HB1 PRO 16 24.324 -11.548 -3.342 150 HG2 PRO 16 HG2 PRO 16 26.226 -10.950 -5.545 151 HG3 PRO 16 HG1 PRO 16 25.335 -12.439 -5.191 152 HD2 PRO 16 HD2 PRO 16 24.577 -10.682 -7.148 153 HD3 PRO 16 HD1 PRO 16 23.426 -11.715 -6.274 154 H PHE 17 HN PHE 17 25.876 -8.768 -5.750 155 HA PHE 17 HA PHE 17 27.741 -7.303 -4.761 156 HB2 PHE 17 HB2 PHE 17 26.484 -7.186 -7.176 157 HB3 PHE 17 HB1 PHE 17 26.251 -5.542 -6.579 158 HD1 PHE 17 HD1 PHE 17 28.849 -8.168 -7.123 159 HD2 PHE 17 HD2 PHE 17 28.032 -3.987 -6.573 160 HE1 PHE 17 HE1 PHE 17 31.213 -7.637 -7.652 161 HE2 PHE 17 HE2 PHE 17 30.396 -3.455 -7.102 162 HZ PHE 17 HZ PHE 17 31.987 -5.281 -7.641 Start of MODEL 4 1 H1 LYS 1 HT1 LYS 1 15.633 -19.752 -31.266 2 H2 LYS 1 HT2 LYS 1 17.174 -19.979 -31.945 3 H3 LYS 1 HT3 LYS 1 17.018 -19.343 -30.377 4 HA LYS 1 HA LYS 1 17.493 -21.929 -30.941 5 HB2 LYS 1 HB2 LYS 1 16.718 -22.297 -28.556 6 HB3 LYS 1 HB1 LYS 1 17.849 -20.959 -28.764 7 HG2 LYS 1 HG2 LYS 1 16.070 -19.339 -28.683 8 HG3 LYS 1 HG1 LYS 1 14.842 -20.603 -28.753 9 HD2 LYS 1 HD2 LYS 1 15.134 -19.768 -26.444 10 HD3 LYS 1 HD1 LYS 1 15.592 -21.466 -26.571 11 HE2 LYS 1 HE2 LYS 1 17.710 -19.397 -27.001 12 HE3 LYS 1 HE1 LYS 1 17.177 -19.716 -25.350 13 HZ1 LYS 1 HZ1 LYS 1 18.529 -21.457 -25.387 14 HZ2 LYS 1 HZ2 LYS 1 18.813 -21.303 -27.055 15 HZ3 LYS 1 HZ3 LYS 1 17.474 -22.188 -26.495 16 H PHE 2 HN PHE 2 15.796 -23.562 -29.518 17 HA PHE 2 HA PHE 2 13.539 -23.788 -31.381 18 HB2 PHE 2 HB2 PHE 2 15.148 -25.716 -30.894 19 HB3 PHE 2 HB1 PHE 2 14.376 -25.817 -29.311 20 HD1 PHE 2 HD2 PHE 2 12.031 -26.489 -29.085 21 HD2 PHE 2 HD1 PHE 2 13.927 -26.276 -32.933 22 HE1 PHE 2 HE2 PHE 2 10.156 -27.771 -30.079 23 HE2 PHE 2 HE1 PHE 2 12.052 -27.559 -33.928 24 HZ PHE 2 HZ PHE 2 10.166 -28.305 -32.501 25 H ARG 3 HN ARG 3 11.410 -23.895 -30.715 26 HA ARG 3 HA ARG 3 10.902 -22.935 -27.974 27 HB2 ARG 3 HB2 ARG 3 10.100 -21.517 -29.868 28 HB3 ARG 3 HB1 ARG 3 9.075 -22.853 -30.385 29 HG2 ARG 3 HG2 ARG 3 8.739 -22.281 -27.544 30 HG3 ARG 3 HG1 ARG 3 8.396 -20.866 -28.534 31 HD2 ARG 3 HD2 ARG 3 6.885 -22.297 -29.943 32 HD3 ARG 3 HD1 ARG 3 7.144 -23.613 -28.800 33 HE ARG 3 HE ARG 3 5.391 -21.394 -28.447 34 HH11 ARG 3 HH21 ARG 3 7.604 -23.486 -26.803 35 HH12 ARG 3 HH22 ARG 3 6.854 -23.289 -25.255 36 HH21 ARG 3 HH11 ARG 3 4.410 -21.119 -26.419 37 HH22 ARG 3 HH12 ARG 3 5.046 -21.949 -25.038 38 H ARG 4 HN ARG 4 9.245 -23.849 -26.754 39 HA ARG 4 HA ARG 4 7.442 -25.409 -26.400 40 HB2 ARG 4 HB2 ARG 4 7.672 -26.377 -28.720 41 HB3 ARG 4 HB1 ARG 4 8.984 -27.379 -28.089 42 HG2 ARG 4 HG2 ARG 4 7.051 -27.813 -26.210 43 HG3 ARG 4 HG1 ARG 4 6.070 -27.594 -27.660 44 HD2 ARG 4 HD2 ARG 4 8.370 -29.538 -27.327 45 HD3 ARG 4 HD1 ARG 4 6.660 -29.951 -27.419 46 HE ARG 4 HE ARG 4 7.492 -28.466 -29.718 47 HH11 ARG 4 HH21 ARG 4 7.582 -31.569 -28.188 48 HH12 ARG 4 HH22 ARG 4 7.739 -32.450 -29.671 49 HH21 ARG 4 HH11 ARG 4 7.703 -29.614 -31.666 50 HH22 ARG 4 HH12 ARG 4 7.808 -31.342 -31.641 51 H GLN 5 HN GLN 5 8.232 -25.226 -24.318 52 HA GLN 5 HA GLN 5 8.836 -27.184 -22.728 53 HB2 GLN 5 HB2 GLN 5 11.326 -27.377 -22.473 54 HB3 GLN 5 HB1 GLN 5 10.735 -28.068 -23.972 55 HG2 GLN 5 HG2 GLN 5 11.226 -25.336 -24.521 56 HG3 GLN 5 HG1 GLN 5 12.594 -25.879 -23.558 57 HE21 GLN 5 HE21 GLN 5 12.528 -28.666 -24.544 58 HE22 GLN 5 HE22 GLN 5 13.056 -28.613 -26.156 59 H ARG 6 HN ARG 6 9.875 -24.024 -23.668 60 HA ARG 6 HA ARG 6 11.171 -22.678 -21.899 61 HB2 ARG 6 HB2 ARG 6 8.454 -22.129 -22.955 62 HB3 ARG 6 HB1 ARG 6 9.025 -21.099 -21.643 63 HG2 ARG 6 HG2 ARG 6 9.636 -20.139 -23.823 64 HG3 ARG 6 HG1 ARG 6 11.081 -20.607 -22.930 65 HD2 ARG 6 HD2 ARG 6 11.423 -22.527 -24.260 66 HD3 ARG 6 HD1 ARG 6 9.774 -22.500 -24.877 67 HE ARG 6 HE ARG 6 12.008 -21.094 -25.971 68 HH11 ARG 6 HH21 ARG 6 8.612 -20.898 -25.335 69 HH12 ARG 6 HH22 ARG 6 8.288 -19.816 -26.648 70 HH21 ARG 6 HH11 ARG 6 11.592 -19.675 -27.695 71 HH22 ARG 6 HH12 ARG 6 9.975 -19.124 -27.984 72 HA PRO 7 HA PRO 7 9.236 -24.234 -18.042 73 HB2 PRO 7 HB2 PRO 7 11.487 -25.109 -16.816 74 HB3 PRO 7 HB1 PRO 7 10.638 -26.075 -18.037 75 HG2 PRO 7 HG2 PRO 7 13.175 -24.591 -18.244 76 HG3 PRO 7 HG1 PRO 7 12.617 -26.013 -19.135 77 HD2 PRO 7 HD2 PRO 7 12.590 -23.298 -20.034 78 HD3 PRO 7 HD1 PRO 7 11.908 -24.711 -20.866 79 H ARG 8 HN ARG 8 8.708 -22.152 -17.342 80 HA ARG 8 HA ARG 8 9.852 -19.887 -16.799 81 HB2 ARG 8 HB2 ARG 8 8.724 -19.812 -14.523 82 HB3 ARG 8 HB1 ARG 8 7.692 -20.241 -15.888 83 HG2 ARG 8 HG2 ARG 8 8.983 -22.586 -14.737 84 HG3 ARG 8 HG1 ARG 8 8.016 -21.721 -13.542 85 HD2 ARG 8 HD2 ARG 8 6.064 -21.808 -14.974 86 HD3 ARG 8 HD1 ARG 8 7.008 -22.499 -16.290 87 HE ARG 8 HE ARG 8 6.826 -24.570 -15.259 88 HH11 ARG 8 HH21 ARG 8 6.051 -22.014 -13.059 89 HH12 ARG 8 HH22 ARG 8 5.495 -23.075 -11.806 90 HH21 ARG 8 HH11 ARG 8 6.097 -25.967 -13.622 91 HH22 ARG 8 HH12 ARG 8 5.522 -25.312 -12.125 92 H LEU 9 HN LEU 9 12.091 -19.861 -16.622 93 HA LEU 9 HA LEU 9 13.279 -21.072 -14.217 94 HB2 LEU 9 HB2 LEU 9 15.452 -20.486 -15.375 95 HB3 LEU 9 HB1 LEU 9 14.455 -21.677 -16.210 96 HG LEU 9 HG LEU 9 13.747 -18.958 -16.981 97 HD11 LEU 9 HD11 LEU 9 16.082 -18.443 -16.559 98 HD12 LEU 9 HD12 LEU 9 15.849 -18.579 -18.303 99 HD13 LEU 9 HD13 LEU 9 16.597 -19.901 -17.407 100 HD21 LEU 9 HD21 LEU 9 14.886 -21.243 -18.615 101 HD22 LEU 9 HD22 LEU 9 13.877 -19.918 -19.192 102 HD23 LEU 9 HD23 LEU 9 13.192 -21.150 -18.132 103 H SER 10 HN SER 10 11.923 -19.184 -13.231 104 HA SER 10 HA SER 10 12.061 -16.621 -13.113 105 HB2 SER 10 HB2 SER 10 12.409 -18.593 -10.980 106 HB3 SER 10 HB1 SER 10 13.016 -16.992 -10.565 107 HG SER 10 HG SER 10 10.921 -16.243 -11.453 108 H HIS 11 HN HIS 11 13.649 -15.537 -14.242 109 HA HIS 11 HA HIS 11 16.420 -15.742 -13.266 110 HB2 HIS 11 HB2 HIS 11 16.042 -15.997 -15.699 111 HB3 HIS 11 HB1 HIS 11 15.337 -14.381 -15.744 112 HD2 HIS 11 HD2 HIS 11 18.831 -15.749 -14.356 113 HE1 HIS 11 HE1 HIS 11 19.451 -12.102 -16.391 114 HE2 HIS 11 HE2 HIS 11 20.592 -13.972 -15.106 115 H LYS 12 HN LYS 12 14.895 -14.531 -11.445 116 HA LYS 12 HA LYS 12 14.062 -12.112 -11.133 117 HB2 LYS 12 HB2 LYS 12 16.465 -13.144 -9.620 118 HB3 LYS 12 HB1 LYS 12 15.486 -11.765 -9.117 119 HG2 LYS 12 HG2 LYS 12 13.479 -13.223 -9.082 120 HG3 LYS 12 HG1 LYS 12 14.488 -14.599 -9.526 121 HD2 LYS 12 HD2 LYS 12 15.763 -13.359 -7.325 122 HD3 LYS 12 HD1 LYS 12 14.050 -13.460 -6.916 123 HE2 LYS 12 HE2 LYS 12 15.733 -15.774 -7.920 124 HE3 LYS 12 HE1 LYS 12 15.285 -15.505 -6.235 125 HZ1 LYS 12 HZ1 LYS 12 13.453 -16.012 -8.514 126 HZ2 LYS 12 HZ2 LYS 12 12.933 -15.559 -6.961 127 HZ3 LYS 12 HZ3 LYS 12 13.747 -17.033 -7.191 128 H GLY 13 HN GLY 13 17.515 -11.953 -10.552 129 HA2 GLY 13 HA2 GLY 13 18.876 -10.767 -12.375 130 HA3 GLY 13 HA1 GLY 13 17.639 -9.524 -12.227 131 HA PRO 14 HA PRO 14 19.335 -7.369 -8.803 132 HB2 PRO 14 HB2 PRO 14 17.506 -8.806 -6.916 133 HB3 PRO 14 HB1 PRO 14 17.827 -7.068 -7.069 134 HG2 PRO 14 HG2 PRO 14 15.602 -8.199 -8.042 135 HG3 PRO 14 HG1 PRO 14 16.387 -6.818 -8.825 136 HD2 PRO 14 HD2 PRO 14 16.249 -9.634 -9.723 137 HD3 PRO 14 HD1 PRO 14 16.565 -8.162 -10.666 138 H MET 15 HN MET 15 21.386 -8.029 -8.391 139 HA MET 15 HA MET 15 21.814 -10.599 -7.024 140 HB2 MET 15 HB2 MET 15 23.367 -8.950 -8.923 141 HB3 MET 15 HB1 MET 15 24.312 -9.703 -7.640 142 HG2 MET 15 HG2 MET 15 23.353 -11.902 -8.211 143 HG3 MET 15 HG1 MET 15 22.389 -11.156 -9.485 144 HE1 MET 15 HE1 MET 15 24.611 -10.125 -12.189 145 HE2 MET 15 HE2 MET 15 24.703 -8.980 -10.854 146 HE3 MET 15 HE3 MET 15 23.180 -9.792 -11.205 147 HA PRO 16 HA PRO 16 22.917 -8.574 -3.255 148 HB2 PRO 16 HB2 PRO 16 24.920 -10.174 -2.296 149 HB3 PRO 16 HB1 PRO 16 23.209 -10.641 -2.289 150 HG2 PRO 16 HG2 PRO 16 25.381 -11.435 -4.160 151 HG3 PRO 16 HG1 PRO 16 24.052 -12.399 -3.495 152 HD2 PRO 16 HD2 PRO 16 24.024 -11.371 -6.033 153 HD3 PRO 16 HD1 PRO 16 22.549 -11.676 -5.091 154 H PHE 17 HN PHE 17 24.419 -7.872 -5.812 155 HA PHE 17 HA PHE 17 26.927 -7.366 -6.046 156 HB2 PHE 17 HB2 PHE 17 24.669 -5.463 -6.114 157 HB3 PHE 17 HB1 PHE 17 26.280 -4.746 -6.079 158 HD1 PHE 17 HD1 PHE 17 28.045 -5.831 -7.703 159 HD2 PHE 17 HD2 PHE 17 23.788 -6.179 -8.163 160 HE1 PHE 17 HE1 PHE 17 28.349 -6.378 -10.104 161 HE2 PHE 17 HE2 PHE 17 24.092 -6.726 -10.562 162 HZ PHE 17 HZ PHE 17 26.373 -6.826 -11.533 Start of MODEL 5 1 H1 LYS 1 HT1 LYS 1 23.975 -3.200 -0.292 2 H2 LYS 1 HT2 LYS 1 23.721 -3.645 1.328 3 H3 LYS 1 HT3 LYS 1 22.555 -4.016 0.148 4 HA LYS 1 HA LYS 1 23.920 -5.624 -0.868 5 HB2 LYS 1 HB2 LYS 1 25.997 -4.159 -0.541 6 HB3 LYS 1 HB1 LYS 1 26.123 -4.878 1.065 7 HG2 LYS 1 HG2 LYS 1 25.806 -7.127 -0.386 8 HG3 LYS 1 HG1 LYS 1 26.580 -6.113 -1.604 9 HD2 LYS 1 HD2 LYS 1 27.644 -6.666 1.182 10 HD3 LYS 1 HD1 LYS 1 28.279 -7.336 -0.321 11 HE2 LYS 1 HE2 LYS 1 28.345 -4.710 -0.945 12 HE3 LYS 1 HE1 LYS 1 28.566 -4.600 0.801 13 HZ1 LYS 1 HZ1 LYS 1 30.149 -6.692 -0.223 14 HZ2 LYS 1 HZ2 LYS 1 30.644 -5.278 0.577 15 HZ3 LYS 1 HZ3 LYS 1 30.460 -5.282 -1.112 16 H PHE 2 HN PHE 2 21.963 -5.619 1.100 17 HA PHE 2 HA PHE 2 22.058 -6.565 3.536 18 HB2 PHE 2 HB2 PHE 2 20.425 -8.477 2.753 19 HB3 PHE 2 HB1 PHE 2 19.953 -6.782 2.622 20 HD1 PHE 2 HD2 PHE 2 20.269 -5.578 0.416 21 HD2 PHE 2 HD1 PHE 2 20.691 -9.834 0.817 22 HE1 PHE 2 HE2 PHE 2 20.024 -5.833 -2.038 23 HE2 PHE 2 HE1 PHE 2 20.447 -10.089 -1.638 24 HZ PHE 2 HZ PHE 2 20.113 -8.089 -3.065 25 H ARG 3 HN ARG 3 22.569 -8.871 0.869 26 HA ARG 3 HA ARG 3 24.229 -10.514 0.679 27 HB2 ARG 3 HB2 ARG 3 25.376 -9.276 2.695 28 HB3 ARG 3 HB1 ARG 3 24.688 -10.599 3.637 29 HG2 ARG 3 HG2 ARG 3 26.463 -10.917 1.194 30 HG3 ARG 3 HG1 ARG 3 26.979 -11.129 2.865 31 HD2 ARG 3 HD2 ARG 3 26.510 -13.324 2.225 32 HD3 ARG 3 HD1 ARG 3 25.004 -12.838 2.993 33 HE ARG 3 HE ARG 3 23.976 -13.067 0.935 34 HH11 ARG 3 HH21 ARG 3 27.388 -12.650 0.545 35 HH12 ARG 3 HH22 ARG 3 27.358 -12.870 -1.173 36 HH21 ARG 3 HH11 ARG 3 23.927 -13.350 -1.317 37 HH22 ARG 3 HH12 ARG 3 25.399 -13.268 -2.227 38 H ARG 4 HN ARG 4 22.485 -11.831 0.095 39 HA ARG 4 HA ARG 4 21.110 -13.299 2.234 40 HB2 ARG 4 HB2 ARG 4 19.896 -12.243 0.237 41 HB3 ARG 4 HB1 ARG 4 20.592 -13.548 -0.726 42 HG2 ARG 4 HG2 ARG 4 18.718 -14.677 -0.090 43 HG3 ARG 4 HG1 ARG 4 19.627 -14.957 1.394 44 HD2 ARG 4 HD2 ARG 4 17.374 -14.092 1.895 45 HD3 ARG 4 HD1 ARG 4 18.616 -12.952 2.402 46 HE ARG 4 HE ARG 4 17.835 -12.285 -0.215 47 HH11 ARG 4 HH21 ARG 4 16.580 -12.422 3.006 48 HH12 ARG 4 HH22 ARG 4 15.460 -11.121 2.774 49 HH21 ARG 4 HH11 ARG 4 16.370 -10.577 -0.528 50 HH22 ARG 4 HH12 ARG 4 15.341 -10.077 0.773 51 H GLN 5 HN GLN 5 22.416 -14.159 -0.950 52 HA GLN 5 HA GLN 5 24.168 -15.688 -1.395 53 HB2 GLN 5 HB2 GLN 5 24.961 -17.270 0.072 54 HB3 GLN 5 HB1 GLN 5 24.435 -16.024 1.189 55 HG2 GLN 5 HG2 GLN 5 22.128 -17.434 1.021 56 HG3 GLN 5 HG1 GLN 5 23.267 -18.717 0.633 57 HE21 GLN 5 HE21 GLN 5 21.668 -17.412 3.211 58 HE22 GLN 5 HE22 GLN 5 22.775 -17.775 4.446 59 H ARG 6 HN ARG 6 21.014 -15.666 -1.463 60 HA ARG 6 HA ARG 6 20.295 -17.115 -3.503 61 HB2 ARG 6 HB2 ARG 6 20.993 -19.108 -1.380 62 HB3 ARG 6 HB1 ARG 6 19.558 -19.409 -2.342 63 HG2 ARG 6 HG2 ARG 6 20.715 -19.679 -4.314 64 HG3 ARG 6 HG1 ARG 6 22.032 -18.618 -3.828 65 HD2 ARG 6 HD2 ARG 6 21.747 -21.090 -2.211 66 HD3 ARG 6 HD1 ARG 6 22.205 -21.338 -3.890 67 HE ARG 6 HE ARG 6 23.897 -19.370 -3.102 68 HH11 ARG 6 HH21 ARG 6 22.982 -22.429 -1.768 69 HH12 ARG 6 HH22 ARG 6 24.528 -22.732 -1.049 70 HH21 ARG 6 HH11 ARG 6 25.929 -19.766 -2.173 71 HH22 ARG 6 HH12 ARG 6 26.196 -21.225 -1.278 72 HA PRO 7 HA PRO 7 16.799 -15.761 -0.845 73 HB2 PRO 7 HB2 PRO 7 15.819 -13.855 -2.531 74 HB3 PRO 7 HB1 PRO 7 17.108 -13.542 -1.359 75 HG2 PRO 7 HG2 PRO 7 17.257 -13.866 -4.282 76 HG3 PRO 7 HG1 PRO 7 18.300 -12.946 -3.187 77 HD2 PRO 7 HD2 PRO 7 18.874 -15.475 -4.310 78 HD3 PRO 7 HD1 PRO 7 19.768 -14.680 -2.998 79 H ARG 8 HN ARG 8 15.783 -17.752 -1.181 80 HA ARG 8 HA ARG 8 14.818 -19.189 -3.110 81 HB2 ARG 8 HB2 ARG 8 12.499 -19.217 -1.892 82 HB3 ARG 8 HB1 ARG 8 13.938 -19.817 -1.070 83 HG2 ARG 8 HG2 ARG 8 13.431 -16.908 -0.778 84 HG3 ARG 8 HG1 ARG 8 12.254 -17.964 -0.003 85 HD2 ARG 8 HD2 ARG 8 13.857 -18.948 1.394 86 HD3 ARG 8 HD1 ARG 8 15.197 -18.471 0.358 87 HE ARG 8 HE ARG 8 15.251 -16.433 1.464 88 HH11 ARG 8 HH21 ARG 8 12.253 -18.067 2.023 89 HH12 ARG 8 HH22 ARG 8 11.700 -16.937 3.214 90 HH21 ARG 8 HH11 ARG 8 14.534 -14.947 3.025 91 HH22 ARG 8 HH12 ARG 8 12.990 -15.170 3.780 92 H LEU 9 HN LEU 9 13.335 -16.062 -2.358 93 HA LEU 9 HA LEU 9 11.169 -15.634 -3.696 94 HB2 LEU 9 HB2 LEU 9 13.569 -13.974 -4.475 95 HB3 LEU 9 HB1 LEU 9 11.883 -13.463 -4.413 96 HG LEU 9 HG LEU 9 13.578 -14.312 -2.044 97 HD11 LEU 9 HD11 LEU 9 12.430 -11.706 -1.817 98 HD12 LEU 9 HD12 LEU 9 13.235 -11.810 -3.383 99 HD13 LEU 9 HD13 LEU 9 14.137 -12.140 -1.904 100 HD21 LEU 9 HD21 LEU 9 11.412 -14.985 -1.454 101 HD22 LEU 9 HD22 LEU 9 10.652 -13.693 -2.383 102 HD23 LEU 9 HD23 LEU 9 11.455 -13.327 -0.857 103 H SER 10 HN SER 10 14.028 -15.185 -5.741 104 HA SER 10 HA SER 10 14.090 -16.922 -7.677 105 HB2 SER 10 HB2 SER 10 11.465 -15.490 -8.020 106 HB3 SER 10 HB1 SER 10 12.346 -16.076 -9.424 107 HG SER 10 HG SER 10 11.968 -18.085 -8.844 108 H HIS 11 HN HIS 11 15.923 -15.361 -7.245 109 HA HIS 11 HA HIS 11 16.521 -12.915 -7.832 110 HB2 HIS 11 HB2 HIS 11 18.140 -14.366 -9.710 111 HB3 HIS 11 HB1 HIS 11 18.579 -13.720 -8.128 112 HD2 HIS 11 HD2 HIS 11 17.510 -17.127 -9.730 113 HE1 HIS 11 HE1 HIS 11 18.224 -17.801 -5.624 114 HE2 HIS 11 HE2 HIS 11 17.745 -18.924 -7.851 115 H LYS 12 HN LYS 12 15.310 -11.558 -9.057 116 HA LYS 12 HA LYS 12 14.795 -12.274 -11.869 117 HB2 LYS 12 HB2 LYS 12 13.297 -10.875 -9.843 118 HB3 LYS 12 HB1 LYS 12 13.542 -9.827 -11.241 119 HG2 LYS 12 HG2 LYS 12 12.638 -11.525 -12.733 120 HG3 LYS 12 HG1 LYS 12 12.504 -12.671 -11.399 121 HD2 LYS 12 HD2 LYS 12 11.183 -10.110 -10.848 122 HD3 LYS 12 HD1 LYS 12 10.499 -10.958 -12.235 123 HE2 LYS 12 HE2 LYS 12 10.109 -12.943 -10.920 124 HE3 LYS 12 HE1 LYS 12 11.001 -12.276 -9.554 125 HZ1 LYS 12 HZ1 LYS 12 8.410 -12.138 -9.654 126 HZ2 LYS 12 HZ2 LYS 12 8.719 -10.771 -10.615 127 HZ3 LYS 12 HZ3 LYS 12 9.318 -10.851 -9.027 128 H GLY 13 HN GLY 13 17.317 -11.116 -10.473 129 HA2 GLY 13 HA2 GLY 13 18.722 -9.951 -12.341 130 HA3 GLY 13 HA1 GLY 13 17.610 -8.627 -12.009 131 HA PRO 14 HA PRO 14 19.615 -7.067 -8.426 132 HB2 PRO 14 HB2 PRO 14 17.812 -8.580 -6.578 133 HB3 PRO 14 HB1 PRO 14 18.225 -6.854 -6.589 134 HG2 PRO 14 HG2 PRO 14 15.878 -7.740 -7.496 135 HG3 PRO 14 HG1 PRO 14 16.710 -6.361 -8.234 136 HD2 PRO 14 HD2 PRO 14 16.363 -9.122 -9.283 137 HD3 PRO 14 HD1 PRO 14 16.602 -7.599 -10.167 138 H MET 15 HN MET 15 21.627 -7.873 -8.156 139 HA MET 15 HA MET 15 21.950 -10.630 -7.179 140 HB2 MET 15 HB2 MET 15 24.477 -9.548 -7.764 141 HB3 MET 15 HB1 MET 15 23.568 -10.713 -8.724 142 HG2 MET 15 HG2 MET 15 22.461 -8.887 -9.932 143 HG3 MET 15 HG1 MET 15 23.303 -7.698 -8.937 144 HE1 MET 15 HE1 MET 15 25.055 -11.117 -10.493 145 HE2 MET 15 HE2 MET 15 24.897 -10.493 -12.134 146 HE3 MET 15 HE3 MET 15 23.468 -10.646 -11.115 147 HA PRO 16 HA PRO 16 23.396 -9.858 -3.106 148 HB2 PRO 16 HB2 PRO 16 26.165 -10.477 -4.057 149 HB3 PRO 16 HB1 PRO 16 25.296 -11.100 -2.643 150 HG2 PRO 16 HG2 PRO 16 25.598 -12.509 -4.924 151 HG3 PRO 16 HG1 PRO 16 24.207 -12.691 -3.847 152 HD2 PRO 16 HD2 PRO 16 24.303 -11.537 -6.544 153 HD3 PRO 16 HD1 PRO 16 22.893 -12.036 -5.585 154 H PHE 17 HN PHE 17 25.667 -8.691 -5.582 155 HA PHE 17 HA PHE 17 26.149 -6.272 -3.968 156 HB2 PHE 17 HB2 PHE 17 28.279 -6.552 -4.580 157 HB3 PHE 17 HB1 PHE 17 27.825 -7.968 -5.529 158 HD1 PHE 17 HD2 PHE 17 28.354 -4.309 -5.619 159 HD2 PHE 17 HD1 PHE 17 27.473 -7.827 -7.921 160 HE1 PHE 17 HE2 PHE 17 28.771 -3.045 -7.712 161 HE2 PHE 17 HE1 PHE 17 27.890 -6.563 -10.014 162 HZ PHE 17 HZ PHE 17 28.539 -4.172 -9.909 Start of MODEL 6 1 H1 LYS 1 HT1 LYS 1 13.159 -36.685 -21.121 2 H2 LYS 1 HT2 LYS 1 13.857 -36.427 -19.594 3 H3 LYS 1 HT3 LYS 1 14.847 -36.675 -20.952 4 HA LYS 1 HA LYS 1 14.505 -34.587 -21.788 5 HB2 LYS 1 HB2 LYS 1 11.896 -34.842 -20.329 6 HB3 LYS 1 HB1 LYS 1 12.499 -33.232 -20.724 7 HG2 LYS 1 HG2 LYS 1 11.037 -34.093 -22.519 8 HG3 LYS 1 HG1 LYS 1 12.690 -33.877 -23.096 9 HD2 LYS 1 HD2 LYS 1 13.148 -36.236 -22.898 10 HD3 LYS 1 HD1 LYS 1 11.616 -36.516 -22.069 11 HE2 LYS 1 HE2 LYS 1 11.879 -36.958 -24.690 12 HE3 LYS 1 HE1 LYS 1 10.374 -36.341 -24.008 13 HZ1 LYS 1 HZ1 LYS 1 10.876 -34.923 -25.777 14 HZ2 LYS 1 HZ2 LYS 1 12.523 -34.833 -25.371 15 HZ3 LYS 1 HZ3 LYS 1 11.362 -34.061 -24.400 16 H PHE 2 HN PHE 2 16.108 -33.445 -20.962 17 HA PHE 2 HA PHE 2 17.388 -33.358 -18.685 18 HB2 PHE 2 HB2 PHE 2 17.405 -31.678 -20.738 19 HB3 PHE 2 HB1 PHE 2 16.589 -30.632 -19.577 20 HD1 PHE 2 HD2 PHE 2 17.672 -30.274 -17.288 21 HD2 PHE 2 HD1 PHE 2 19.740 -32.045 -20.612 22 HE1 PHE 2 HE2 PHE 2 19.845 -29.792 -16.194 23 HE2 PHE 2 HE1 PHE 2 21.912 -31.562 -19.517 24 HZ PHE 2 HZ PHE 2 21.965 -30.436 -17.308 25 H ARG 3 HN ARG 3 14.441 -31.414 -19.098 26 HA ARG 3 HA ARG 3 12.714 -31.120 -17.539 27 HB2 ARG 3 HB2 ARG 3 13.880 -32.929 -16.084 28 HB3 ARG 3 HB1 ARG 3 14.616 -31.559 -15.252 29 HG2 ARG 3 HG2 ARG 3 11.977 -30.778 -15.386 30 HG3 ARG 3 HG1 ARG 3 11.829 -32.520 -15.177 31 HD2 ARG 3 HD2 ARG 3 13.176 -32.450 -13.163 32 HD3 ARG 3 HD1 ARG 3 13.545 -30.746 -13.412 33 HE ARG 3 HE ARG 3 11.054 -31.846 -12.387 34 HH11 ARG 3 HH21 ARG 3 12.750 -29.173 -13.786 35 HH12 ARG 3 HH22 ARG 3 11.636 -27.982 -13.201 36 HH21 ARG 3 HH11 ARG 3 9.589 -30.289 -11.617 37 HH22 ARG 3 HH12 ARG 3 9.847 -28.615 -11.974 38 H ARG 4 HN ARG 4 15.675 -29.683 -17.957 39 HA ARG 4 HA ARG 4 16.292 -27.711 -16.364 40 HB2 ARG 4 HB2 ARG 4 16.309 -27.975 -19.165 41 HB3 ARG 4 HB1 ARG 4 15.670 -26.367 -18.836 42 HG2 ARG 4 HG2 ARG 4 18.225 -27.495 -17.654 43 HG3 ARG 4 HG1 ARG 4 18.144 -26.355 -18.997 44 HD2 ARG 4 HD2 ARG 4 16.531 -25.306 -16.902 45 HD3 ARG 4 HD1 ARG 4 18.061 -25.801 -16.185 46 HE ARG 4 HE ARG 4 18.759 -24.425 -18.472 47 HH11 ARG 4 HH21 ARG 4 16.882 -23.823 -15.628 48 HH12 ARG 4 HH22 ARG 4 17.214 -22.124 -15.601 49 HH21 ARG 4 HH11 ARG 4 19.198 -22.197 -18.443 50 HH22 ARG 4 HH12 ARG 4 18.526 -21.203 -17.194 51 H GLN 5 HN GLN 5 14.828 -27.071 -14.846 52 HA GLN 5 HA GLN 5 12.337 -26.442 -14.597 53 HB2 GLN 5 HB2 GLN 5 13.069 -24.123 -13.583 54 HB3 GLN 5 HB1 GLN 5 13.572 -25.636 -12.830 55 HG2 GLN 5 HG2 GLN 5 15.753 -25.440 -13.559 56 HG3 GLN 5 HG1 GLN 5 15.303 -24.522 -14.994 57 HE21 GLN 5 HE21 GLN 5 17.175 -23.087 -14.159 58 HE22 GLN 5 HE22 GLN 5 16.779 -21.886 -13.025 59 H ARG 6 HN ARG 6 13.907 -23.422 -15.384 60 HA ARG 6 HA ARG 6 11.764 -22.865 -17.326 61 HB2 ARG 6 HB2 ARG 6 13.332 -20.542 -16.782 62 HB3 ARG 6 HB1 ARG 6 11.653 -20.853 -16.346 63 HG2 ARG 6 HG2 ARG 6 12.388 -22.017 -14.305 64 HG3 ARG 6 HG1 ARG 6 14.073 -21.720 -14.737 65 HD2 ARG 6 HD2 ARG 6 12.047 -19.502 -14.393 66 HD3 ARG 6 HD1 ARG 6 13.071 -20.075 -13.080 67 HE ARG 6 HE ARG 6 13.874 -18.363 -15.226 68 HH11 ARG 6 HH21 ARG 6 14.891 -20.941 -13.154 69 HH12 ARG 6 HH22 ARG 6 16.571 -20.524 -13.230 70 HH21 ARG 6 HH11 ARG 6 16.074 -17.810 -15.331 71 HH22 ARG 6 HH12 ARG 6 17.239 -18.751 -14.462 72 HA PRO 7 HA PRO 7 14.569 -22.795 -20.713 73 HB2 PRO 7 HB2 PRO 7 13.721 -20.648 -22.183 74 HB3 PRO 7 HB1 PRO 7 12.825 -22.176 -22.084 75 HG2 PRO 7 HG2 PRO 7 12.348 -19.606 -20.668 76 HG3 PRO 7 HG1 PRO 7 11.184 -20.761 -21.339 77 HD2 PRO 7 HD2 PRO 7 11.779 -20.612 -18.663 78 HD3 PRO 7 HD1 PRO 7 11.224 -22.100 -19.460 79 H ARG 8 HN ARG 8 16.199 -21.476 -21.906 80 HA ARG 8 HA ARG 8 18.273 -20.505 -20.683 81 HB2 ARG 8 HB2 ARG 8 17.065 -18.839 -22.892 82 HB3 ARG 8 HB1 ARG 8 18.774 -19.009 -22.489 83 HG2 ARG 8 HG2 ARG 8 18.457 -21.524 -22.916 84 HG3 ARG 8 HG1 ARG 8 16.922 -21.084 -23.669 85 HD2 ARG 8 HD2 ARG 8 19.670 -20.094 -24.477 86 HD3 ARG 8 HD1 ARG 8 18.651 -21.208 -25.384 87 HE ARG 8 HE ARG 8 17.319 -18.719 -24.861 88 HH11 ARG 8 HH21 ARG 8 19.652 -20.328 -26.847 89 HH12 ARG 8 HH22 ARG 8 19.416 -19.286 -28.209 90 HH21 ARG 8 HH11 ARG 8 17.004 -17.347 -26.643 91 HH22 ARG 8 HH12 ARG 8 17.917 -17.598 -28.093 92 H LEU 9 HN LEU 9 15.736 -18.149 -21.510 93 HA LEU 9 HA LEU 9 16.283 -15.842 -20.484 94 HB2 LEU 9 HB2 LEU 9 13.850 -17.435 -20.378 95 HB3 LEU 9 HB1 LEU 9 13.926 -16.262 -19.065 96 HG LEU 9 HG LEU 9 12.848 -15.352 -21.130 97 HD11 LEU 9 HD11 LEU 9 15.124 -13.614 -21.195 98 HD12 LEU 9 HD12 LEU 9 14.910 -14.188 -19.541 99 HD13 LEU 9 HD13 LEU 9 13.585 -13.371 -20.369 100 HD21 LEU 9 HD21 LEU 9 13.839 -15.441 -23.174 101 HD22 LEU 9 HD22 LEU 9 14.836 -16.707 -22.457 102 HD23 LEU 9 HD23 LEU 9 15.430 -15.047 -22.520 103 H SER 10 HN SER 10 16.846 -14.783 -18.655 104 HA SER 10 HA SER 10 17.317 -16.422 -16.251 105 HB2 SER 10 HB2 SER 10 18.426 -13.685 -16.897 106 HB3 SER 10 HB1 SER 10 18.943 -14.765 -15.605 107 HG SER 10 HG SER 10 20.338 -15.296 -17.132 108 H HIS 11 HN HIS 11 17.582 -14.190 -14.519 109 HA HIS 11 HA HIS 11 16.352 -12.451 -13.482 110 HB2 HIS 11 HB2 HIS 11 14.776 -12.450 -15.529 111 HB3 HIS 11 HB1 HIS 11 13.782 -13.557 -14.575 112 HD2 HIS 11 HD2 HIS 11 14.989 -11.521 -11.830 113 HE1 HIS 11 HE1 HIS 11 11.986 -9.061 -13.484 114 HE2 HIS 11 HE2 HIS 11 13.460 -9.441 -11.452 115 H LYS 12 HN LYS 12 16.403 -12.931 -11.427 116 HA LYS 12 HA LYS 12 14.744 -13.894 -9.686 117 HB2 LYS 12 HB2 LYS 12 15.732 -16.308 -11.188 118 HB3 LYS 12 HB1 LYS 12 15.456 -16.437 -9.461 119 HG2 LYS 12 HG2 LYS 12 13.246 -15.111 -10.906 120 HG3 LYS 12 HG1 LYS 12 13.512 -16.784 -11.379 121 HD2 LYS 12 HD2 LYS 12 11.929 -16.736 -9.537 122 HD3 LYS 12 HD1 LYS 12 13.438 -17.440 -8.963 123 HE2 LYS 12 HE2 LYS 12 12.487 -15.769 -7.371 124 HE3 LYS 12 HE1 LYS 12 14.087 -15.311 -7.949 125 HZ1 LYS 12 HZ1 LYS 12 13.246 -13.455 -8.779 126 HZ2 LYS 12 HZ2 LYS 12 11.726 -13.857 -8.138 127 HZ3 LYS 12 HZ3 LYS 12 12.134 -14.324 -9.719 128 H GLY 13 HN GLY 13 16.417 -12.389 -8.920 129 HA2 GLY 13 HA2 GLY 13 17.795 -12.874 -6.807 130 HA3 GLY 13 HA1 GLY 13 18.835 -13.757 -7.920 131 HA PRO 14 HA PRO 14 18.911 -9.002 -9.221 132 HB2 PRO 14 HB2 PRO 14 18.280 -7.895 -6.531 133 HB3 PRO 14 HB1 PRO 14 17.780 -7.323 -8.133 134 HG2 PRO 14 HG2 PRO 14 16.092 -8.582 -6.485 135 HG3 PRO 14 HG1 PRO 14 16.010 -8.766 -8.245 136 HD2 PRO 14 HD2 PRO 14 17.014 -10.691 -6.198 137 HD3 PRO 14 HD1 PRO 14 16.241 -11.009 -7.767 138 H MET 15 HN MET 15 21.062 -8.938 -9.401 139 HA MET 15 HA MET 15 23.178 -9.740 -8.165 140 HB2 MET 15 HB2 MET 15 24.212 -7.333 -8.450 141 HB3 MET 15 HB1 MET 15 23.729 -8.284 -9.854 142 HG2 MET 15 HG2 MET 15 21.752 -7.051 -10.169 143 HG3 MET 15 HG1 MET 15 21.767 -6.432 -8.517 144 HE1 MET 15 HE1 MET 15 23.894 -3.454 -8.430 145 HE2 MET 15 HE2 MET 15 23.669 -4.977 -7.574 146 HE3 MET 15 HE3 MET 15 22.263 -4.055 -8.100 147 HA PRO 16 HA PRO 16 22.080 -8.341 -3.871 148 HB2 PRO 16 HB2 PRO 16 24.065 -10.482 -3.292 149 HB3 PRO 16 HB1 PRO 16 22.467 -10.200 -2.577 150 HG2 PRO 16 HG2 PRO 16 22.897 -12.178 -4.313 151 HG3 PRO 16 HG1 PRO 16 21.368 -11.284 -4.272 152 HD2 PRO 16 HD2 PRO 16 23.610 -11.093 -6.242 153 HD3 PRO 16 HD1 PRO 16 21.862 -10.893 -6.497 154 H PHE 17 HN PHE 17 24.761 -8.220 -5.840 155 HA PHE 17 HA PHE 17 26.388 -6.511 -5.806 156 HB2 PHE 17 HB2 PHE 17 25.256 -5.633 -3.643 157 HB3 PHE 17 HB1 PHE 17 26.496 -6.575 -2.807 158 HD1 PHE 17 HD2 PHE 17 25.895 -3.783 -5.163 159 HD2 PHE 17 HD1 PHE 17 28.818 -5.937 -2.866 160 HE1 PHE 17 HE2 PHE 17 27.554 -1.989 -5.591 161 HE2 PHE 17 HE1 PHE 17 30.476 -4.144 -3.294 162 HZ PHE 17 HZ PHE 17 29.843 -2.169 -4.656 Start of MODEL 7 1 H1 LYS 1 HT1 LYS 1 17.599 -24.939 -38.854 2 H2 LYS 1 HT2 LYS 1 16.118 -24.143 -38.612 3 H3 LYS 1 HT3 LYS 1 17.579 -23.358 -38.241 4 HA LYS 1 HA LYS 1 17.886 -24.054 -40.856 5 HB2 LYS 1 HB2 LYS 1 15.648 -24.589 -41.306 6 HB3 LYS 1 HB1 LYS 1 15.033 -23.360 -40.200 7 HG2 LYS 1 HG2 LYS 1 15.458 -21.608 -41.697 8 HG3 LYS 1 HG1 LYS 1 16.647 -22.545 -42.605 9 HD2 LYS 1 HD2 LYS 1 14.985 -23.840 -43.677 10 HD3 LYS 1 HD1 LYS 1 13.749 -23.379 -42.507 11 HE2 LYS 1 HE2 LYS 1 13.412 -21.301 -43.471 12 HE3 LYS 1 HE1 LYS 1 15.055 -21.214 -44.106 13 HZ1 LYS 1 HZ1 LYS 1 14.409 -22.129 -46.006 14 HZ2 LYS 1 HZ2 LYS 1 12.801 -21.940 -45.488 15 HZ3 LYS 1 HZ3 LYS 1 13.617 -23.406 -45.216 16 H PHE 2 HN PHE 2 15.893 -21.497 -39.380 17 HA PHE 2 HA PHE 2 17.811 -19.507 -40.363 18 HB2 PHE 2 HB2 PHE 2 15.261 -19.387 -40.720 19 HB3 PHE 2 HB1 PHE 2 15.183 -18.911 -39.024 20 HD1 PHE 2 HD2 PHE 2 16.699 -16.952 -38.267 21 HD2 PHE 2 HD1 PHE 2 15.776 -17.793 -42.377 22 HE1 PHE 2 HE2 PHE 2 17.341 -14.639 -38.884 23 HE2 PHE 2 HE1 PHE 2 16.419 -15.480 -42.994 24 HZ PHE 2 HZ PHE 2 17.202 -13.902 -41.249 25 H ARG 3 HN ARG 3 19.320 -18.766 -39.050 26 HA ARG 3 HA ARG 3 18.906 -18.937 -36.133 27 HB2 ARG 3 HB2 ARG 3 20.905 -20.093 -37.168 28 HB3 ARG 3 HB1 ARG 3 21.501 -18.500 -37.624 29 HG2 ARG 3 HG2 ARG 3 22.534 -19.114 -35.518 30 HG3 ARG 3 HG1 ARG 3 21.382 -17.816 -35.215 31 HD2 ARG 3 HD2 ARG 3 20.308 -20.580 -35.001 32 HD3 ARG 3 HD1 ARG 3 21.458 -20.099 -33.760 33 HE ARG 3 HE ARG 3 18.767 -19.125 -34.071 34 HH11 ARG 3 HH21 ARG 3 21.973 -18.389 -32.996 35 HH12 ARG 3 HH22 ARG 3 21.460 -17.218 -31.825 36 HH21 ARG 3 HH11 ARG 3 18.087 -17.597 -32.535 37 HH22 ARG 3 HH12 ARG 3 19.261 -16.771 -31.565 38 H ARG 4 HN ARG 4 18.914 -17.173 -34.903 39 HA ARG 4 HA ARG 4 19.681 -14.929 -34.374 40 HB2 ARG 4 HB2 ARG 4 20.612 -14.509 -36.649 41 HB3 ARG 4 HB1 ARG 4 18.961 -14.240 -37.222 42 HG2 ARG 4 HG2 ARG 4 19.331 -12.696 -34.844 43 HG3 ARG 4 HG1 ARG 4 20.706 -12.393 -35.903 44 HD2 ARG 4 HD2 ARG 4 19.047 -10.810 -36.524 45 HD3 ARG 4 HD1 ARG 4 19.016 -12.040 -37.778 46 HE ARG 4 HE ARG 4 17.130 -12.883 -35.981 47 HH11 ARG 4 HH21 ARG 4 17.786 -9.956 -37.706 48 HH12 ARG 4 HH22 ARG 4 16.128 -9.462 -37.775 49 HH21 ARG 4 HH11 ARG 4 14.953 -12.236 -36.059 50 HH22 ARG 4 HH12 ARG 4 14.523 -10.751 -36.843 51 H GLN 5 HN GLN 5 18.202 -14.030 -33.147 52 HA GLN 5 HA GLN 5 16.042 -12.621 -33.487 53 HB2 GLN 5 HB2 GLN 5 14.018 -14.133 -33.472 54 HB3 GLN 5 HB1 GLN 5 14.872 -14.131 -35.000 55 HG2 GLN 5 HG2 GLN 5 16.113 -16.150 -33.468 56 HG3 GLN 5 HG1 GLN 5 14.393 -16.333 -33.163 57 HE21 GLN 5 HE21 GLN 5 16.894 -16.927 -35.467 58 HE22 GLN 5 HE22 GLN 5 15.894 -17.470 -36.728 59 H ARG 6 HN ARG 6 14.377 -14.993 -31.967 60 HA ARG 6 HA ARG 6 13.964 -14.225 -29.551 61 HB2 ARG 6 HB2 ARG 6 14.599 -16.892 -30.576 62 HB3 ARG 6 HB1 ARG 6 14.805 -16.733 -28.831 63 HG2 ARG 6 HG2 ARG 6 12.492 -17.401 -29.421 64 HG3 ARG 6 HG1 ARG 6 12.532 -15.830 -28.623 65 HD2 ARG 6 HD2 ARG 6 12.782 -15.747 -31.567 66 HD3 ARG 6 HD1 ARG 6 11.225 -16.309 -30.967 67 HE ARG 6 HE ARG 6 11.962 -13.980 -29.551 68 HH11 ARG 6 HH21 ARG 6 11.015 -15.057 -32.700 69 HH12 ARG 6 HH22 ARG 6 10.295 -13.547 -33.151 70 HH21 ARG 6 HH11 ARG 6 11.025 -11.996 -30.137 71 HH22 ARG 6 HH12 ARG 6 10.300 -11.815 -31.700 72 HA PRO 7 HA PRO 7 18.281 -13.521 -28.141 73 HB2 PRO 7 HB2 PRO 7 17.950 -11.007 -27.194 74 HB3 PRO 7 HB1 PRO 7 18.206 -11.344 -28.916 75 HG2 PRO 7 HG2 PRO 7 15.730 -10.597 -27.487 76 HG3 PRO 7 HG1 PRO 7 16.226 -10.257 -29.151 77 HD2 PRO 7 HD2 PRO 7 14.437 -12.287 -28.320 78 HD3 PRO 7 HD1 PRO 7 15.159 -12.117 -29.933 79 H ARG 8 HN ARG 8 18.459 -14.798 -26.376 80 HA ARG 8 HA ARG 8 17.072 -15.498 -24.298 81 HB2 ARG 8 HB2 ARG 8 19.786 -14.284 -23.787 82 HB3 ARG 8 HB1 ARG 8 19.016 -15.608 -22.913 83 HG2 ARG 8 HG2 ARG 8 20.093 -16.999 -24.328 84 HG3 ARG 8 HG1 ARG 8 18.958 -16.451 -25.564 85 HD2 ARG 8 HD2 ARG 8 20.515 -14.572 -26.097 86 HD3 ARG 8 HD1 ARG 8 21.668 -15.242 -24.947 87 HE ARG 8 HE ARG 8 21.133 -17.333 -26.627 88 HH11 ARG 8 HH21 ARG 8 22.125 -14.042 -27.020 89 HH12 ARG 8 HH22 ARG 8 23.036 -14.343 -28.462 90 HH21 ARG 8 HH11 ARG 8 22.326 -17.737 -28.517 91 HH22 ARG 8 HH12 ARG 8 23.150 -16.435 -29.309 92 H LEU 9 HN LEU 9 16.059 -14.757 -22.501 93 HA LEU 9 HA LEU 9 16.021 -11.840 -22.096 94 HB2 LEU 9 HB2 LEU 9 14.128 -13.944 -21.022 95 HB3 LEU 9 HB1 LEU 9 13.914 -12.196 -20.939 96 HG LEU 9 HG LEU 9 14.090 -13.817 -23.498 97 HD11 LEU 9 HD11 LEU 9 11.922 -13.386 -21.703 98 HD12 LEU 9 HD12 LEU 9 11.875 -14.145 -23.295 99 HD13 LEU 9 HD13 LEU 9 11.619 -12.406 -23.138 100 HD21 LEU 9 HD21 LEU 9 14.842 -11.700 -24.118 101 HD22 LEU 9 HD22 LEU 9 13.903 -10.886 -22.869 102 HD23 LEU 9 HD23 LEU 9 13.102 -11.501 -24.314 103 H SER 10 HN SER 10 16.934 -14.833 -20.646 104 HA SER 10 HA SER 10 17.005 -14.916 -18.079 105 HB2 SER 10 HB2 SER 10 19.658 -15.043 -18.208 106 HB3 SER 10 HB1 SER 10 18.629 -16.291 -18.906 107 HG SER 10 HG SER 10 19.498 -15.777 -20.738 108 H HIS 11 HN HIS 11 16.308 -12.903 -17.173 109 HA HIS 11 HA HIS 11 18.370 -10.813 -16.959 110 HB2 HIS 11 HB2 HIS 11 16.404 -9.559 -15.847 111 HB3 HIS 11 HB1 HIS 11 16.329 -9.828 -17.588 112 HD2 HIS 11 HD2 HIS 11 14.094 -11.256 -18.410 113 HE1 HIS 11 HE1 HIS 11 12.851 -12.608 -14.609 114 HE2 HIS 11 HE2 HIS 11 12.245 -12.526 -17.073 115 H LYS 12 HN LYS 12 19.586 -12.303 -15.554 116 HA LYS 12 HA LYS 12 19.298 -13.563 -13.325 117 HB2 LYS 12 HB2 LYS 12 21.043 -11.097 -13.392 118 HB3 LYS 12 HB1 LYS 12 21.234 -12.472 -12.304 119 HG2 LYS 12 HG2 LYS 12 22.425 -13.557 -13.872 120 HG3 LYS 12 HG1 LYS 12 21.050 -13.477 -14.974 121 HD2 LYS 12 HD2 LYS 12 21.750 -11.241 -15.716 122 HD3 LYS 12 HD1 LYS 12 23.108 -11.283 -14.590 123 HE2 LYS 12 HE2 LYS 12 22.948 -13.632 -16.358 124 HE3 LYS 12 HE1 LYS 12 23.230 -12.111 -17.207 125 HZ1 LYS 12 HZ1 LYS 12 24.775 -12.779 -14.789 126 HZ2 LYS 12 HZ2 LYS 12 25.181 -11.732 -16.063 127 HZ3 LYS 12 HZ3 LYS 12 25.231 -13.414 -16.293 128 H GLY 13 HN GLY 13 19.085 -9.999 -13.162 129 HA2 GLY 13 HA2 GLY 13 17.446 -8.790 -11.952 130 HA3 GLY 13 HA1 GLY 13 17.080 -10.249 -11.037 131 HA PRO 14 HA PRO 14 19.585 -7.112 -8.499 132 HB2 PRO 14 HB2 PRO 14 17.773 -8.443 -6.524 133 HB3 PRO 14 HB1 PRO 14 18.259 -6.741 -6.640 134 HG2 PRO 14 HG2 PRO 14 15.853 -7.573 -7.439 135 HG3 PRO 14 HG1 PRO 14 16.720 -6.270 -8.270 136 HD2 PRO 14 HD2 PRO 14 16.226 -9.061 -9.166 137 HD3 PRO 14 HD1 PRO 14 16.520 -7.599 -10.133 138 H MET 15 HN MET 15 21.568 -8.005 -8.287 139 HA MET 15 HA MET 15 21.812 -10.695 -7.118 140 HB2 MET 15 HB2 MET 15 24.360 -9.803 -7.874 141 HB3 MET 15 HB1 MET 15 23.343 -10.954 -8.740 142 HG2 MET 15 HG2 MET 15 22.291 -9.106 -9.980 143 HG3 MET 15 HG1 MET 15 23.284 -7.942 -9.100 144 HE1 MET 15 HE1 MET 15 25.194 -6.883 -10.445 145 HE2 MET 15 HE2 MET 15 23.727 -7.063 -11.404 146 HE3 MET 15 HE3 MET 15 25.294 -7.412 -12.130 147 HA PRO 16 HA PRO 16 23.428 -9.705 -3.160 148 HB2 PRO 16 HB2 PRO 16 26.135 -10.511 -4.160 149 HB3 PRO 16 HB1 PRO 16 25.295 -10.989 -2.673 150 HG2 PRO 16 HG2 PRO 16 25.448 -12.573 -4.853 151 HG3 PRO 16 HG1 PRO 16 24.095 -12.614 -3.713 152 HD2 PRO 16 HD2 PRO 16 24.125 -11.672 -6.491 153 HD3 PRO 16 HD1 PRO 16 22.736 -12.022 -5.440 154 H PHE 17 HN PHE 17 25.514 -8.762 -5.863 155 HA PHE 17 HA PHE 17 27.262 -6.974 -5.267 156 HB2 PHE 17 HB2 PHE 17 26.317 -7.156 -7.529 157 HB3 PHE 17 HB1 PHE 17 24.934 -6.183 -7.026 158 HD1 PHE 17 HD1 PHE 17 28.621 -6.154 -7.503 159 HD2 PHE 17 HD2 PHE 17 25.088 -3.804 -6.830 160 HE1 PHE 17 HE1 PHE 17 29.910 -4.085 -7.955 161 HE2 PHE 17 HE2 PHE 17 26.378 -1.736 -7.281 162 HZ PHE 17 HZ PHE 17 28.789 -1.876 -7.844 Start of MODEL 8 1 H1 LYS 1 HT1 LYS 1 18.910 -15.116 4.783 2 H2 LYS 1 HT2 LYS 1 20.497 -15.508 4.323 3 H3 LYS 1 HT3 LYS 1 20.024 -15.639 5.950 4 HA LYS 1 HA LYS 1 20.135 -17.817 4.914 5 HB2 LYS 1 HB2 LYS 1 17.772 -18.498 5.432 6 HB3 LYS 1 HB1 LYS 1 18.513 -17.515 6.695 7 HG2 LYS 1 HG2 LYS 1 17.405 -15.509 5.812 8 HG3 LYS 1 HG1 LYS 1 16.690 -16.463 4.512 9 HD2 LYS 1 HD2 LYS 1 16.188 -17.633 7.140 10 HD3 LYS 1 HD1 LYS 1 15.546 -15.996 7.005 11 HE2 LYS 1 HE2 LYS 1 15.048 -18.195 4.979 12 HE3 LYS 1 HE1 LYS 1 13.920 -17.748 6.258 13 HZ1 LYS 1 HZ1 LYS 1 14.965 -15.790 4.298 14 HZ2 LYS 1 HZ2 LYS 1 13.638 -15.618 5.344 15 HZ3 LYS 1 HZ3 LYS 1 13.549 -16.683 4.024 16 H PHE 2 HN PHE 2 18.707 -19.303 3.508 17 HA PHE 2 HA PHE 2 18.466 -18.027 0.875 18 HB2 PHE 2 HB2 PHE 2 19.632 -20.387 1.642 19 HB3 PHE 2 HB1 PHE 2 18.058 -20.933 1.059 20 HD1 PHE 2 HD1 PHE 2 17.256 -19.945 -1.223 21 HD2 PHE 2 HD2 PHE 2 21.342 -19.926 0.103 22 HE1 PHE 2 HE1 PHE 2 18.014 -19.646 -3.565 23 HE2 PHE 2 HE2 PHE 2 22.100 -19.627 -2.239 24 HZ PHE 2 HZ PHE 2 20.436 -19.487 -4.073 25 H ARG 3 HN ARG 3 16.597 -18.036 -0.322 26 HA ARG 3 HA ARG 3 14.141 -18.763 1.145 27 HB2 ARG 3 HB2 ARG 3 14.796 -16.677 -0.903 28 HB3 ARG 3 HB1 ARG 3 13.138 -17.267 -0.771 29 HG2 ARG 3 HG2 ARG 3 13.077 -16.685 1.599 30 HG3 ARG 3 HG1 ARG 3 14.768 -16.190 1.548 31 HD2 ARG 3 HD2 ARG 3 14.086 -14.123 0.991 32 HD3 ARG 3 HD1 ARG 3 13.500 -14.775 -0.535 33 HE ARG 3 HE ARG 3 11.895 -14.139 1.817 34 HH11 ARG 3 HH21 ARG 3 12.155 -15.709 -1.257 35 HH12 ARG 3 HH22 ARG 3 10.447 -15.757 -1.529 36 HH21 ARG 3 HH11 ARG 3 9.654 -14.200 1.465 37 HH22 ARG 3 HH12 ARG 3 9.030 -14.905 0.011 38 H ARG 4 HN ARG 4 14.034 -18.146 -2.225 39 HA ARG 4 HA ARG 4 14.162 -19.686 -4.064 40 HB2 ARG 4 HB2 ARG 4 14.838 -21.571 -2.488 41 HB3 ARG 4 HB1 ARG 4 13.107 -21.849 -2.248 42 HG2 ARG 4 HG2 ARG 4 13.425 -23.228 -4.058 43 HG3 ARG 4 HG1 ARG 4 13.154 -21.719 -4.934 44 HD2 ARG 4 HD2 ARG 4 15.687 -21.349 -4.724 45 HD3 ARG 4 HD1 ARG 4 15.779 -23.046 -4.268 46 HE ARG 4 HE ARG 4 14.320 -22.621 -6.719 47 HH11 ARG 4 HH21 ARG 4 17.430 -22.972 -5.241 48 HH12 ARG 4 HH22 ARG 4 18.204 -23.541 -6.682 49 HH21 ARG 4 HH11 ARG 4 15.331 -23.365 -8.614 50 HH22 ARG 4 HH12 ARG 4 17.016 -23.764 -8.591 51 H GLN 5 HN GLN 5 12.545 -18.451 -4.921 52 HA GLN 5 HA GLN 5 10.213 -19.236 -5.775 53 HB2 GLN 5 HB2 GLN 5 8.423 -18.507 -4.159 54 HB3 GLN 5 HB1 GLN 5 9.282 -19.941 -3.629 55 HG2 GLN 5 HG2 GLN 5 10.770 -17.751 -2.635 56 HG3 GLN 5 HG1 GLN 5 9.084 -17.336 -2.365 57 HE21 GLN 5 HE21 GLN 5 11.704 -19.219 -1.169 58 HE22 GLN 5 HE22 GLN 5 10.823 -20.117 -0.028 59 H ARG 6 HN ARG 6 12.292 -17.099 -5.649 60 HA ARG 6 HA ARG 6 11.914 -14.577 -5.296 61 HB2 ARG 6 HB2 ARG 6 12.669 -16.027 -7.727 62 HB3 ARG 6 HB1 ARG 6 12.137 -14.371 -8.018 63 HG2 ARG 6 HG2 ARG 6 14.570 -14.468 -7.589 64 HG3 ARG 6 HG1 ARG 6 13.736 -13.548 -6.338 65 HD2 ARG 6 HD2 ARG 6 13.970 -16.450 -5.820 66 HD3 ARG 6 HD1 ARG 6 15.492 -15.567 -5.822 67 HE ARG 6 HE ARG 6 13.419 -15.395 -3.835 68 HH11 ARG 6 HH21 ARG 6 15.945 -13.692 -5.478 69 HH12 ARG 6 HH22 ARG 6 16.235 -12.587 -4.176 70 HH21 ARG 6 HH11 ARG 6 13.797 -13.951 -2.123 71 HH22 ARG 6 HH12 ARG 6 15.019 -12.734 -2.276 72 HA PRO 7 HA PRO 7 7.539 -14.225 -6.678 73 HB2 PRO 7 HB2 PRO 7 6.606 -12.832 -4.533 74 HB3 PRO 7 HB1 PRO 7 6.771 -14.596 -4.539 75 HG2 PRO 7 HG2 PRO 7 8.437 -12.550 -3.220 76 HG3 PRO 7 HG1 PRO 7 8.109 -14.223 -2.748 77 HD2 PRO 7 HD2 PRO 7 10.445 -13.276 -4.029 78 HD3 PRO 7 HD1 PRO 7 9.980 -14.976 -3.810 79 H ARG 8 HN ARG 8 6.145 -11.918 -6.123 80 HA ARG 8 HA ARG 8 6.434 -10.108 -7.956 81 HB2 ARG 8 HB2 ARG 8 6.252 -8.331 -5.870 82 HB3 ARG 8 HB1 ARG 8 4.904 -9.232 -6.565 83 HG2 ARG 8 HG2 ARG 8 5.072 -10.947 -4.908 84 HG3 ARG 8 HG1 ARG 8 6.633 -10.347 -4.348 85 HD2 ARG 8 HD2 ARG 8 4.597 -9.744 -2.911 86 HD3 ARG 8 HD1 ARG 8 5.661 -8.416 -3.367 87 HE ARG 8 HE ARG 8 3.695 -8.581 -5.338 88 HH11 ARG 8 HH21 ARG 8 3.946 -8.025 -1.931 89 HH12 ARG 8 HH22 ARG 8 2.551 -7.001 -1.856 90 HH21 ARG 8 HH11 ARG 8 1.864 -7.239 -5.247 91 HH22 ARG 8 HH12 ARG 8 1.372 -6.556 -3.733 92 H LEU 9 HN LEU 9 8.307 -9.546 -4.977 93 HA LEU 9 HA LEU 9 9.873 -7.512 -5.279 94 HB2 LEU 9 HB2 LEU 9 11.359 -10.105 -4.977 95 HB3 LEU 9 HB1 LEU 9 11.637 -8.566 -4.162 96 HG LEU 9 HG LEU 9 9.286 -10.431 -3.751 97 HD11 LEU 9 HD11 LEU 9 10.182 -10.517 -1.432 98 HD12 LEU 9 HD12 LEU 9 11.544 -9.519 -1.943 99 HD13 LEU 9 HD13 LEU 9 11.336 -11.138 -2.613 100 HD21 LEU 9 HD21 LEU 9 9.822 -7.598 -2.886 101 HD22 LEU 9 HD22 LEU 9 8.851 -8.663 -1.872 102 HD23 LEU 9 HD23 LEU 9 8.331 -8.298 -3.517 103 H SER 10 HN SER 10 11.243 -6.543 -6.624 104 HA SER 10 HA SER 10 11.565 -6.577 -9.174 105 HB2 SER 10 HB2 SER 10 14.194 -6.787 -7.767 106 HB3 SER 10 HB1 SER 10 13.685 -5.665 -9.025 107 HG SER 10 HG SER 10 13.649 -4.536 -7.132 108 H HIS 11 HN HIS 11 11.736 -8.012 -10.767 109 HA HIS 11 HA HIS 11 13.060 -10.586 -10.232 110 HB2 HIS 11 HB2 HIS 11 10.626 -10.117 -11.320 111 HB3 HIS 11 HB1 HIS 11 11.615 -10.171 -12.781 112 HD2 HIS 11 HD2 HIS 11 12.485 -12.728 -13.503 113 HE1 HIS 11 HE1 HIS 11 11.078 -14.757 -10.077 114 HE2 HIS 11 HE2 HIS 11 12.124 -15.055 -12.373 115 H LYS 12 HN LYS 12 13.086 -7.798 -12.360 116 HA LYS 12 HA LYS 12 14.473 -8.102 -14.509 117 HB2 LYS 12 HB2 LYS 12 15.199 -6.257 -12.254 118 HB3 LYS 12 HB1 LYS 12 16.085 -6.222 -13.780 119 HG2 LYS 12 HG2 LYS 12 14.003 -5.832 -15.011 120 HG3 LYS 12 HG1 LYS 12 13.077 -5.935 -13.514 121 HD2 LYS 12 HD2 LYS 12 14.186 -3.962 -12.630 122 HD3 LYS 12 HD1 LYS 12 15.264 -3.898 -14.025 123 HE2 LYS 12 HE2 LYS 12 12.465 -3.981 -14.831 124 HE3 LYS 12 HE1 LYS 12 12.802 -2.601 -13.787 125 HZ1 LYS 12 HZ1 LYS 12 13.236 -1.971 -16.028 126 HZ2 LYS 12 HZ2 LYS 12 14.211 -3.336 -16.293 127 HZ3 LYS 12 HZ3 LYS 12 14.731 -2.110 -15.238 128 H GLY 13 HN GLY 13 16.390 -8.084 -11.489 129 HA2 GLY 13 HA2 GLY 13 17.818 -10.387 -11.735 130 HA3 GLY 13 HA1 GLY 13 18.663 -9.279 -12.812 131 HA PRO 14 HA PRO 14 19.166 -7.280 -8.510 132 HB2 PRO 14 HB2 PRO 14 17.919 -8.387 -6.363 133 HB3 PRO 14 HB1 PRO 14 17.120 -7.225 -7.439 134 HG2 PRO 14 HG2 PRO 14 16.857 -10.182 -7.313 135 HG3 PRO 14 HG1 PRO 14 15.629 -8.949 -7.644 136 HD2 PRO 14 HD2 PRO 14 16.876 -10.480 -9.595 137 HD3 PRO 14 HD1 PRO 14 16.097 -8.911 -9.892 138 H MET 15 HN MET 15 21.273 -7.824 -8.233 139 HA MET 15 HA MET 15 21.937 -10.519 -7.254 140 HB2 MET 15 HB2 MET 15 24.284 -9.008 -7.805 141 HB3 MET 15 HB1 MET 15 23.649 -10.392 -8.692 142 HG2 MET 15 HG2 MET 15 22.180 -8.864 -9.989 143 HG3 MET 15 HG1 MET 15 22.883 -7.489 -9.132 144 HE1 MET 15 HE1 MET 15 24.898 -6.217 -9.962 145 HE2 MET 15 HE2 MET 15 23.546 -6.277 -11.090 146 HE3 MET 15 HE3 MET 15 25.194 -6.428 -11.693 147 HA PRO 16 HA PRO 16 23.072 -9.065 -3.264 148 HB2 PRO 16 HB2 PRO 16 25.379 -10.454 -2.737 149 HB3 PRO 16 HB1 PRO 16 23.764 -11.186 -2.712 150 HG2 PRO 16 HG2 PRO 16 25.858 -11.291 -4.819 151 HG3 PRO 16 HG1 PRO 16 24.735 -12.549 -4.276 152 HD2 PRO 16 HD2 PRO 16 24.361 -11.099 -6.573 153 HD3 PRO 16 HD1 PRO 16 23.025 -11.796 -5.632 154 H PHE 17 HN PHE 17 24.997 -8.420 -5.939 155 HA PHE 17 HA PHE 17 27.334 -7.399 -5.624 156 HB2 PHE 17 HB2 PHE 17 25.323 -6.658 -7.256 157 HB3 PHE 17 HB1 PHE 17 25.508 -5.177 -6.314 158 HD1 PHE 17 HD1 PHE 17 27.398 -7.678 -8.341 159 HD2 PHE 17 HD2 PHE 17 27.332 -3.714 -6.686 160 HE1 PHE 17 HE1 PHE 17 29.428 -7.100 -9.644 161 HE2 PHE 17 HE2 PHE 17 29.362 -3.136 -7.989 162 HZ PHE 17 HZ PHE 17 30.409 -4.830 -9.467 Start of MODEL 9 1 H1 LYS 1 HT1 LYS 1 7.075 -14.370 10.224 2 H2 LYS 1 HT2 LYS 1 5.580 -13.624 10.533 3 H3 LYS 1 HT3 LYS 1 6.723 -13.791 11.778 4 HA LYS 1 HA LYS 1 6.465 -11.737 9.818 5 HB2 LYS 1 HB2 LYS 1 7.832 -10.525 11.423 6 HB3 LYS 1 HB1 LYS 1 6.636 -11.475 12.308 7 HG2 LYS 1 HG2 LYS 1 8.704 -13.264 12.089 8 HG3 LYS 1 HG1 LYS 1 9.571 -11.737 12.250 9 HD2 LYS 1 HD2 LYS 1 7.417 -12.765 14.121 10 HD3 LYS 1 HD1 LYS 1 9.145 -12.698 14.468 11 HE2 LYS 1 HE2 LYS 1 8.603 -10.113 13.671 12 HE3 LYS 1 HE1 LYS 1 7.139 -10.553 14.550 13 HZ1 LYS 1 HZ1 LYS 1 9.898 -10.349 15.513 14 HZ2 LYS 1 HZ2 LYS 1 8.878 -11.497 16.238 15 HZ3 LYS 1 HZ3 LYS 1 8.456 -9.852 16.254 16 H PHE 2 HN PHE 2 7.878 -14.386 9.168 17 HA PHE 2 HA PHE 2 10.461 -14.589 8.836 18 HB2 PHE 2 HB2 PHE 2 10.180 -15.547 6.695 19 HB3 PHE 2 HB1 PHE 2 8.637 -15.791 7.516 20 HD1 PHE 2 HD2 PHE 2 10.416 -13.851 4.929 21 HD2 PHE 2 HD1 PHE 2 6.644 -14.563 6.857 22 HE1 PHE 2 HE2 PHE 2 9.259 -12.598 3.128 23 HE2 PHE 2 HE1 PHE 2 5.488 -13.309 5.057 24 HZ PHE 2 HZ PHE 2 6.795 -12.326 3.192 25 H ARG 3 HN ARG 3 12.207 -13.487 8.171 26 HA ARG 3 HA ARG 3 11.777 -10.878 6.859 27 HB2 ARG 3 HB2 ARG 3 12.917 -10.792 9.036 28 HB3 ARG 3 HB1 ARG 3 14.157 -11.893 8.431 29 HG2 ARG 3 HG2 ARG 3 13.765 -9.649 6.623 30 HG3 ARG 3 HG1 ARG 3 14.185 -9.099 8.246 31 HD2 ARG 3 HD2 ARG 3 16.129 -10.616 8.260 32 HD3 ARG 3 HD1 ARG 3 15.710 -11.171 6.642 33 HE ARG 3 HE ARG 3 16.002 -8.328 6.714 34 HH11 ARG 3 HH21 ARG 3 17.726 -11.328 6.713 35 HH12 ARG 3 HH22 ARG 3 19.145 -10.671 5.969 36 HH21 ARG 3 HH11 ARG 3 17.858 -7.460 5.737 37 HH22 ARG 3 HH12 ARG 3 19.220 -8.481 5.416 38 H ARG 4 HN ARG 4 12.089 -10.917 4.729 39 HA ARG 4 HA ARG 4 13.962 -12.859 3.571 40 HB2 ARG 4 HB2 ARG 4 11.562 -12.484 2.712 41 HB3 ARG 4 HB1 ARG 4 12.182 -10.981 2.028 42 HG2 ARG 4 HG2 ARG 4 12.599 -12.383 0.246 43 HG3 ARG 4 HG1 ARG 4 14.099 -12.624 1.143 44 HD2 ARG 4 HD2 ARG 4 13.423 -14.825 0.772 45 HD3 ARG 4 HD1 ARG 4 12.746 -14.508 2.367 46 HE ARG 4 HE ARG 4 10.624 -14.648 1.432 47 HH11 ARG 4 HH21 ARG 4 13.040 -14.244 -1.013 48 HH12 ARG 4 HH22 ARG 4 11.944 -14.490 -2.332 49 HH21 ARG 4 HH11 ARG 4 9.181 -14.969 -0.292 50 HH22 ARG 4 HH12 ARG 4 9.758 -14.901 -1.923 51 H GLN 5 HN GLN 5 15.982 -12.213 3.375 52 HA GLN 5 HA GLN 5 17.394 -10.088 3.757 53 HB2 GLN 5 HB2 GLN 5 18.444 -10.529 1.296 54 HB3 GLN 5 HB1 GLN 5 18.759 -11.545 2.700 55 HG2 GLN 5 HG2 GLN 5 16.370 -12.072 0.942 56 HG3 GLN 5 HG1 GLN 5 17.961 -12.685 0.498 57 HE21 GLN 5 HE21 GLN 5 15.258 -13.827 1.845 58 HE22 GLN 5 HE22 GLN 5 15.897 -14.869 3.023 59 H ARG 6 HN ARG 6 16.262 -10.264 0.380 60 HA ARG 6 HA ARG 6 16.086 -7.327 0.379 61 HB2 ARG 6 HB2 ARG 6 15.938 -9.036 -2.089 62 HB3 ARG 6 HB1 ARG 6 16.502 -7.374 -1.926 63 HG2 ARG 6 HG2 ARG 6 17.907 -9.847 -0.875 64 HG3 ARG 6 HG1 ARG 6 18.415 -8.863 -2.246 65 HD2 ARG 6 HD2 ARG 6 18.256 -6.923 -0.405 66 HD3 ARG 6 HD1 ARG 6 18.589 -8.277 0.671 67 HE ARG 6 HE ARG 6 20.438 -8.489 -1.375 68 HH11 ARG 6 HH21 ARG 6 19.492 -6.145 0.988 69 HH12 ARG 6 HH22 ARG 6 21.065 -5.432 1.112 70 HH21 ARG 6 HH11 ARG 6 22.503 -7.554 -1.223 71 HH22 ARG 6 HH12 ARG 6 22.770 -6.229 -0.139 72 HA PRO 7 HA PRO 7 11.659 -7.082 0.300 73 HB2 PRO 7 HB2 PRO 7 11.998 -5.818 -2.395 74 HB3 PRO 7 HB1 PRO 7 11.016 -5.285 -1.018 75 HG2 PRO 7 HG2 PRO 7 13.395 -4.182 -1.629 76 HG3 PRO 7 HG1 PRO 7 12.775 -4.291 0.026 77 HD2 PRO 7 HD2 PRO 7 15.031 -5.726 -1.194 78 HD3 PRO 7 HD1 PRO 7 14.614 -5.540 0.522 79 H ARG 8 HN ARG 8 10.704 -9.013 0.021 80 HA ARG 8 HA ARG 8 10.951 -11.123 -1.463 81 HB2 ARG 8 HB2 ARG 8 8.338 -11.059 -1.886 82 HB3 ARG 8 HB1 ARG 8 9.001 -11.258 -0.267 83 HG2 ARG 8 HG2 ARG 8 8.622 -8.452 -1.186 84 HG3 ARG 8 HG1 ARG 8 7.156 -9.378 -0.885 85 HD2 ARG 8 HD2 ARG 8 7.646 -9.685 1.373 86 HD3 ARG 8 HD1 ARG 8 9.373 -9.441 1.139 87 HE ARG 8 HE ARG 8 7.880 -7.071 0.533 88 HH11 ARG 8 HH21 ARG 8 9.147 -9.046 3.076 89 HH12 ARG 8 HH22 ARG 8 9.283 -7.744 4.208 90 HH21 ARG 8 HH11 ARG 8 8.056 -5.357 2.014 91 HH22 ARG 8 HH12 ARG 8 8.665 -5.655 3.607 92 H LEU 9 HN LEU 9 9.289 -8.293 -2.843 93 HA LEU 9 HA LEU 9 8.448 -8.759 -5.239 94 HB2 LEU 9 HB2 LEU 9 10.721 -6.795 -5.098 95 HB3 LEU 9 HB1 LEU 9 9.230 -6.690 -6.036 96 HG LEU 9 HG LEU 9 9.523 -6.475 -3.029 97 HD11 LEU 9 HD11 LEU 9 9.993 -4.401 -4.177 98 HD12 LEU 9 HD12 LEU 9 8.375 -4.275 -3.485 99 HD13 LEU 9 HD13 LEU 9 8.575 -4.594 -5.208 100 HD21 LEU 9 HD21 LEU 9 7.098 -6.871 -4.786 101 HD22 LEU 9 HD22 LEU 9 6.973 -6.064 -3.223 102 HD23 LEU 9 HD23 LEU 9 7.535 -7.734 -3.310 103 H SER 10 HN SER 10 8.956 -9.700 -7.134 104 HA SER 10 HA SER 10 11.683 -10.779 -7.432 105 HB2 SER 10 HB2 SER 10 9.662 -12.323 -7.463 106 HB3 SER 10 HB1 SER 10 9.226 -11.578 -8.997 107 HG SER 10 HG SER 10 11.850 -12.480 -8.634 108 H HIS 11 HN HIS 11 12.138 -11.152 -9.906 109 HA HIS 11 HA HIS 11 11.524 -9.942 -12.107 110 HB2 HIS 11 HB2 HIS 11 12.615 -7.630 -12.116 111 HB3 HIS 11 HB1 HIS 11 11.072 -7.740 -11.284 112 HD2 HIS 11 HD2 HIS 11 13.825 -9.226 -9.088 113 HE1 HIS 11 HE1 HIS 11 13.403 -5.212 -7.851 114 HE2 HIS 11 HE2 HIS 11 14.434 -7.457 -7.266 115 H LYS 12 HN LYS 12 13.272 -11.817 -11.000 116 HA LYS 12 HA LYS 12 15.100 -12.860 -12.063 117 HB2 LYS 12 HB2 LYS 12 16.666 -11.807 -13.347 118 HB3 LYS 12 HB1 LYS 12 15.329 -10.692 -13.550 119 HG2 LYS 12 HG2 LYS 12 16.421 -9.543 -11.387 120 HG3 LYS 12 HG1 LYS 12 17.856 -10.386 -11.965 121 HD2 LYS 12 HD2 LYS 12 17.357 -9.363 -14.257 122 HD3 LYS 12 HD1 LYS 12 16.212 -8.314 -13.422 123 HE2 LYS 12 HE2 LYS 12 18.412 -8.071 -11.818 124 HE3 LYS 12 HE1 LYS 12 19.163 -8.270 -13.401 125 HZ1 LYS 12 HZ1 LYS 12 18.788 -6.061 -13.489 126 HZ2 LYS 12 HZ2 LYS 12 17.491 -6.110 -12.393 127 HZ3 LYS 12 HZ3 LYS 12 17.254 -6.554 -14.016 128 H GLY 13 HN GLY 13 14.992 -10.506 -9.583 129 HA2 GLY 13 HA2 GLY 13 15.983 -10.454 -7.501 130 HA3 GLY 13 HA1 GLY 13 16.602 -12.069 -7.833 131 HA PRO 14 HA PRO 14 19.691 -8.739 -9.797 132 HB2 PRO 14 HB2 PRO 14 19.142 -6.625 -7.768 133 HB3 PRO 14 HB1 PRO 14 19.508 -6.466 -9.496 134 HG2 PRO 14 HG2 PRO 14 17.042 -6.109 -8.543 135 HG3 PRO 14 HG1 PRO 14 17.340 -6.840 -10.130 136 HD2 PRO 14 HD2 PRO 14 16.478 -8.148 -7.588 137 HD3 PRO 14 HD1 PRO 14 16.108 -8.591 -9.269 138 H MET 15 HN MET 15 21.201 -10.157 -9.005 139 HA MET 15 HA MET 15 21.983 -11.180 -6.774 140 HB2 MET 15 HB2 MET 15 23.803 -9.633 -8.606 141 HB3 MET 15 HB1 MET 15 24.402 -10.675 -7.314 142 HG2 MET 15 HG2 MET 15 23.514 -12.620 -8.303 143 HG3 MET 15 HG1 MET 15 22.398 -11.704 -9.315 144 HE1 MET 15 HE1 MET 15 25.904 -12.226 -8.268 145 HE2 MET 15 HE2 MET 15 26.317 -10.636 -8.904 146 HE3 MET 15 HE3 MET 15 26.926 -12.082 -9.705 147 HA PRO 16 HA PRO 16 22.496 -8.072 -3.607 148 HB2 PRO 16 HB2 PRO 16 24.161 -9.383 -1.878 149 HB3 PRO 16 HB1 PRO 16 22.438 -9.769 -2.051 150 HG2 PRO 16 HG2 PRO 16 24.812 -11.153 -3.198 151 HG3 PRO 16 HG1 PRO 16 23.325 -11.835 -2.514 152 HD2 PRO 16 HD2 PRO 16 23.760 -11.623 -5.209 153 HD3 PRO 16 HD1 PRO 16 22.139 -11.574 -4.479 154 H PHE 17 HN PHE 17 24.376 -8.155 -5.961 155 HA PHE 17 HA PHE 17 26.930 -7.867 -5.950 156 HB2 PHE 17 HB2 PHE 17 24.888 -5.903 -6.807 157 HB3 PHE 17 HB1 PHE 17 26.554 -5.329 -6.749 158 HD1 PHE 17 HD1 PHE 17 28.356 -6.723 -7.929 159 HD2 PHE 17 HD2 PHE 17 24.146 -7.287 -8.572 160 HE1 PHE 17 HE1 PHE 17 28.840 -7.911 -10.051 161 HE2 PHE 17 HE2 PHE 17 24.630 -8.475 -10.695 162 HZ PHE 17 HZ PHE 17 26.977 -8.788 -11.434 Start of MODEL 10 1 H1 LYS 1 HT1 LYS 1 -1.718 -2.612 -17.179 2 H2 LYS 1 HT2 LYS 1 -2.033 -2.358 -18.830 3 H3 LYS 1 HT3 LYS 1 -2.712 -3.693 -18.027 4 HA LYS 1 HA LYS 1 -3.303 -0.915 -17.207 5 HB2 LYS 1 HB2 LYS 1 -4.032 -0.933 -19.463 6 HB3 LYS 1 HB1 LYS 1 -4.568 -2.611 -19.362 7 HG2 LYS 1 HG2 LYS 1 -6.486 -2.065 -18.142 8 HG3 LYS 1 HG1 LYS 1 -5.806 -0.541 -17.568 9 HD2 LYS 1 HD2 LYS 1 -6.044 0.475 -19.736 10 HD3 LYS 1 HD1 LYS 1 -6.462 -1.071 -20.476 11 HE2 LYS 1 HE2 LYS 1 -8.176 -0.299 -18.201 12 HE3 LYS 1 HE1 LYS 1 -8.300 0.760 -19.606 13 HZ1 LYS 1 HZ1 LYS 1 -9.821 -0.887 -20.074 14 HZ2 LYS 1 HZ2 LYS 1 -8.868 -2.123 -19.400 15 HZ3 LYS 1 HZ3 LYS 1 -8.448 -1.444 -20.901 16 H PHE 2 HN PHE 2 -3.615 -4.340 -17.032 17 HA PHE 2 HA PHE 2 -5.818 -5.169 -15.898 18 HB2 PHE 2 HB2 PHE 2 -3.583 -6.352 -15.859 19 HB3 PHE 2 HB1 PHE 2 -3.256 -5.512 -14.343 20 HD1 PHE 2 HD1 PHE 2 -5.665 -7.812 -16.024 21 HD2 PHE 2 HD2 PHE 2 -4.196 -6.255 -12.299 22 HE1 PHE 2 HE1 PHE 2 -6.996 -9.502 -14.792 23 HE2 PHE 2 HE2 PHE 2 -5.529 -7.945 -11.067 24 HZ PHE 2 HZ PHE 2 -6.929 -9.569 -12.314 25 H ARG 3 HN ARG 3 -3.447 -3.596 -13.757 26 HA ARG 3 HA ARG 3 -3.823 -1.914 -12.163 27 HB2 ARG 3 HB2 ARG 3 -6.160 -1.617 -13.308 28 HB3 ARG 3 HB1 ARG 3 -6.732 -2.594 -11.953 29 HG2 ARG 3 HG2 ARG 3 -5.233 -0.901 -10.555 30 HG3 ARG 3 HG1 ARG 3 -5.534 0.145 -11.943 31 HD2 ARG 3 HD2 ARG 3 -8.010 -0.465 -11.662 32 HD3 ARG 3 HD1 ARG 3 -7.557 -1.122 -10.092 33 HE ARG 3 HE ARG 3 -7.788 1.662 -10.778 34 HH11 ARG 3 HH21 ARG 3 -6.156 -0.669 -8.809 35 HH12 ARG 3 HH22 ARG 3 -5.776 0.456 -7.549 36 HH21 ARG 3 HH11 ARG 3 -7.294 3.144 -9.130 37 HH22 ARG 3 HH12 ARG 3 -6.421 2.615 -7.730 38 H ARG 4 HN ARG 4 -2.798 -2.785 -10.473 39 HA ARG 4 HA ARG 4 -3.922 -5.156 -9.157 40 HB2 ARG 4 HB2 ARG 4 -1.239 -3.913 -9.356 41 HB3 ARG 4 HB1 ARG 4 -1.626 -4.682 -7.817 42 HG2 ARG 4 HG2 ARG 4 -2.187 -6.108 -10.409 43 HG3 ARG 4 HG1 ARG 4 -0.569 -6.136 -9.711 44 HD2 ARG 4 HD2 ARG 4 -2.779 -6.713 -7.824 45 HD3 ARG 4 HD1 ARG 4 -2.510 -7.927 -9.071 46 HE ARG 4 HE ARG 4 -0.074 -7.101 -7.772 47 HH11 ARG 4 HH21 ARG 4 -2.870 -9.132 -7.606 48 HH12 ARG 4 HH22 ARG 4 -2.110 -10.333 -6.615 49 HH21 ARG 4 HH11 ARG 4 0.931 -8.673 -6.477 50 HH22 ARG 4 HH12 ARG 4 0.043 -10.072 -5.975 51 H GLN 5 HN GLN 5 -2.945 -1.842 -8.505 52 HA GLN 5 HA GLN 5 -4.130 -0.353 -7.092 53 HB2 GLN 5 HB2 GLN 5 -5.486 -0.980 -5.331 54 HB3 GLN 5 HB1 GLN 5 -5.716 -2.325 -6.435 55 HG2 GLN 5 HG2 GLN 5 -3.576 -3.250 -5.018 56 HG3 GLN 5 HG1 GLN 5 -4.332 -2.228 -3.800 57 HE21 GLN 5 HE21 GLN 5 -4.388 -5.336 -5.126 58 HE22 GLN 5 HE22 GLN 5 -5.923 -5.810 -4.577 59 H ARG 6 HN ARG 6 -1.407 -1.664 -7.226 60 HA ARG 6 HA ARG 6 0.251 -0.162 -5.891 61 HB2 ARG 6 HB2 ARG 6 0.711 -1.245 -3.645 62 HB3 ARG 6 HB1 ARG 6 -0.771 -0.313 -3.706 63 HG2 ARG 6 HG2 ARG 6 -2.002 -2.152 -3.206 64 HG3 ARG 6 HG1 ARG 6 -1.286 -3.037 -4.551 65 HD2 ARG 6 HD2 ARG 6 -0.758 -4.251 -2.552 66 HD3 ARG 6 HD1 ARG 6 0.728 -3.459 -3.053 67 HE ARG 6 HE ARG 6 -0.776 -1.851 -1.212 68 HH11 ARG 6 HH21 ARG 6 1.380 -4.537 -1.538 69 HH12 ARG 6 HH22 ARG 6 1.998 -4.413 0.076 70 HH21 ARG 6 HH11 ARG 6 0.020 -1.692 0.909 71 HH22 ARG 6 HH12 ARG 6 1.229 -2.803 1.461 72 HA PRO 7 HA PRO 7 1.814 -3.975 -8.098 73 HB2 PRO 7 HB2 PRO 7 3.754 -1.828 -8.858 74 HB3 PRO 7 HB1 PRO 7 3.033 -3.103 -9.859 75 HG2 PRO 7 HG2 PRO 7 2.185 -0.588 -10.010 76 HG3 PRO 7 HG1 PRO 7 1.065 -1.955 -10.149 77 HD2 PRO 7 HD2 PRO 7 1.449 -0.061 -7.877 78 HD3 PRO 7 HD1 PRO 7 -0.015 -0.935 -8.384 79 H ARG 8 HN ARG 8 4.346 -4.546 -8.204 80 HA ARG 8 HA ARG 8 5.282 -4.382 -5.422 81 HB2 ARG 8 HB2 ARG 8 6.405 -6.180 -7.561 82 HB3 ARG 8 HB1 ARG 8 6.466 -6.383 -5.811 83 HG2 ARG 8 HG2 ARG 8 4.684 -7.761 -6.123 84 HG3 ARG 8 HG1 ARG 8 3.763 -6.263 -6.246 85 HD2 ARG 8 HD2 ARG 8 3.304 -7.769 -8.156 86 HD3 ARG 8 HD1 ARG 8 4.048 -6.263 -8.683 87 HE ARG 8 HE ARG 8 6.105 -8.118 -8.248 88 HH11 ARG 8 HH21 ARG 8 3.348 -7.635 -10.282 89 HH12 ARG 8 HH22 ARG 8 4.026 -8.477 -11.635 90 HH21 ARG 8 HH11 ARG 8 7.002 -9.221 -10.019 91 HH22 ARG 8 HH12 ARG 8 6.095 -9.375 -11.486 92 H LEU 9 HN LEU 9 6.080 -2.218 -5.680 93 HA LEU 9 HA LEU 9 7.618 -0.848 -7.240 94 HB2 LEU 9 HB2 LEU 9 8.794 -1.459 -4.535 95 HB3 LEU 9 HB1 LEU 9 8.840 0.059 -5.432 96 HG LEU 9 HG LEU 9 6.397 -1.243 -4.196 97 HD11 LEU 9 HD11 LEU 9 7.751 -0.062 -2.569 98 HD12 LEU 9 HD12 LEU 9 6.345 0.935 -2.938 99 HD13 LEU 9 HD13 LEU 9 7.912 1.325 -3.646 100 HD21 LEU 9 HD21 LEU 9 5.364 1.006 -5.005 101 HD22 LEU 9 HD22 LEU 9 5.577 -0.284 -6.188 102 HD23 LEU 9 HD23 LEU 9 6.726 1.053 -6.124 103 H SER 10 HN SER 10 9.106 -3.507 -5.402 104 HA SER 10 HA SER 10 10.627 -5.107 -6.233 105 HB2 SER 10 HB2 SER 10 11.673 -3.172 -8.271 106 HB3 SER 10 HB1 SER 10 11.737 -4.929 -8.264 107 HG SER 10 HG SER 10 9.375 -4.817 -8.407 108 H HIS 11 HN HIS 11 10.825 -3.035 -4.226 109 HA HIS 11 HA HIS 11 12.789 -1.424 -3.749 110 HB2 HIS 11 HB2 HIS 11 13.421 -2.965 -1.662 111 HB3 HIS 11 HB1 HIS 11 11.888 -2.096 -1.763 112 HD2 HIS 11 HD2 HIS 11 10.412 -4.143 -0.450 113 HE1 HIS 11 HE1 HIS 11 11.084 -7.114 -3.373 114 HE2 HIS 11 HE2 HIS 11 9.761 -6.530 -1.286 115 H LYS 12 HN LYS 12 13.790 -4.781 -3.166 116 HA LYS 12 HA LYS 12 16.464 -4.091 -4.192 117 HB2 LYS 12 HB2 LYS 12 17.058 -6.308 -3.021 118 HB3 LYS 12 HB1 LYS 12 16.659 -4.928 -1.997 119 HG2 LYS 12 HG2 LYS 12 14.381 -5.740 -1.711 120 HG3 LYS 12 HG1 LYS 12 14.678 -7.062 -2.839 121 HD2 LYS 12 HD2 LYS 12 16.517 -6.792 -0.501 122 HD3 LYS 12 HD1 LYS 12 14.895 -7.416 -0.203 123 HE2 LYS 12 HE2 LYS 12 15.223 -9.291 -1.561 124 HE3 LYS 12 HE1 LYS 12 16.528 -8.528 -2.469 125 HZ1 LYS 12 HZ1 LYS 12 16.629 -9.489 0.337 126 HZ2 LYS 12 HZ2 LYS 12 17.864 -8.589 -0.405 127 HZ3 LYS 12 HZ3 LYS 12 17.463 -10.132 -0.993 128 H GLY 13 HN GLY 13 17.361 -5.141 -5.897 129 HA2 GLY 13 HA2 GLY 13 15.630 -7.048 -7.336 130 HA3 GLY 13 HA1 GLY 13 16.878 -6.049 -8.072 131 HA PRO 14 HA PRO 14 18.537 -10.332 -7.054 132 HB2 PRO 14 HB2 PRO 14 18.822 -11.250 -9.605 133 HB3 PRO 14 HB1 PRO 14 17.328 -11.450 -8.670 134 HG2 PRO 14 HG2 PRO 14 17.975 -9.487 -10.807 135 HG3 PRO 14 HG1 PRO 14 16.460 -10.342 -10.478 136 HD2 PRO 14 HD2 PRO 14 16.926 -7.719 -9.756 137 HD3 PRO 14 HD1 PRO 14 15.766 -8.782 -8.931 138 H MET 15 HN MET 15 20.545 -9.857 -6.445 139 HA MET 15 HA MET 15 22.869 -10.119 -7.545 140 HB2 MET 15 HB2 MET 15 21.812 -7.546 -8.696 141 HB3 MET 15 HB1 MET 15 23.523 -7.684 -8.325 142 HG2 MET 15 HG2 MET 15 22.417 -10.002 -9.794 143 HG3 MET 15 HG1 MET 15 22.423 -8.487 -10.693 144 HE1 MET 15 HE1 MET 15 25.136 -7.484 -11.752 145 HE2 MET 15 HE2 MET 15 25.832 -7.114 -10.176 146 HE3 MET 15 HE3 MET 15 24.107 -6.879 -10.445 147 HA PRO 16 HA PRO 16 22.738 -8.042 -3.400 148 HB2 PRO 16 HB2 PRO 16 24.149 -10.462 -2.517 149 HB3 PRO 16 HB1 PRO 16 22.640 -9.760 -1.911 150 HG2 PRO 16 HG2 PRO 16 22.741 -12.065 -3.314 151 HG3 PRO 16 HG1 PRO 16 21.349 -10.970 -3.339 152 HD2 PRO 16 HD2 PRO 16 23.491 -11.345 -5.402 153 HD3 PRO 16 HD1 PRO 16 21.758 -11.006 -5.618 154 H PHE 17 HN PHE 17 24.598 -7.596 -5.569 155 HA PHE 17 HA PHE 17 27.223 -7.765 -4.241 156 HB2 PHE 17 HB2 PHE 17 26.331 -7.511 -7.085 157 HB3 PHE 17 HB1 PHE 17 27.904 -6.859 -6.628 158 HD1 PHE 17 HD2 PHE 17 29.500 -8.413 -5.311 159 HD2 PHE 17 HD1 PHE 17 26.073 -9.814 -7.489 160 HE1 PHE 17 HE2 PHE 17 30.466 -10.696 -5.362 161 HE2 PHE 17 HE1 PHE 17 27.039 -12.098 -7.540 162 HZ PHE 17 HZ PHE 17 29.235 -12.539 -6.476 Start of MODEL 11 1 H1 LYS 1 HT1 LYS 1 27.053 -9.027 -25.803 2 H2 LYS 1 HT2 LYS 1 27.292 -8.366 -24.256 3 H3 LYS 1 HT3 LYS 1 25.778 -8.229 -25.017 4 HA LYS 1 HA LYS 1 25.612 -10.698 -24.984 5 HB2 LYS 1 HB2 LYS 1 28.066 -11.057 -24.708 6 HB3 LYS 1 HB1 LYS 1 27.951 -10.393 -23.077 7 HG2 LYS 1 HG2 LYS 1 26.370 -12.165 -22.447 8 HG3 LYS 1 HG1 LYS 1 26.435 -12.820 -24.084 9 HD2 LYS 1 HD2 LYS 1 29.035 -12.438 -22.678 10 HD3 LYS 1 HD1 LYS 1 28.004 -13.754 -22.112 11 HE2 LYS 1 HE2 LYS 1 28.557 -13.389 -25.052 12 HE3 LYS 1 HE1 LYS 1 29.692 -14.261 -24.022 13 HZ1 LYS 1 HZ1 LYS 1 27.321 -15.204 -25.143 14 HZ2 LYS 1 HZ2 LYS 1 27.089 -15.147 -23.461 15 HZ3 LYS 1 HZ3 LYS 1 28.387 -16.027 -24.114 16 H PHE 2 HN PHE 2 23.673 -9.860 -24.188 17 HA PHE 2 HA PHE 2 22.843 -8.406 -22.183 18 HB2 PHE 2 HB2 PHE 2 21.690 -10.465 -23.546 19 HB3 PHE 2 HB1 PHE 2 21.646 -11.076 -21.892 20 HD1 PHE 2 HD2 PHE 2 21.259 -8.809 -20.205 21 HD2 PHE 2 HD1 PHE 2 19.620 -9.532 -24.110 22 HE1 PHE 2 HE2 PHE 2 19.361 -7.298 -19.689 23 HE2 PHE 2 HE1 PHE 2 17.723 -8.022 -23.594 24 HZ PHE 2 HZ PHE 2 17.593 -6.905 -21.383 25 H ARG 3 HN ARG 3 23.493 -11.816 -21.434 26 HA ARG 3 HA ARG 3 24.812 -12.701 -19.720 27 HB2 ARG 3 HB2 ARG 3 25.811 -11.485 -18.067 28 HB3 ARG 3 HB1 ARG 3 25.625 -10.237 -19.277 29 HG2 ARG 3 HG2 ARG 3 24.702 -9.065 -17.533 30 HG3 ARG 3 HG1 ARG 3 23.245 -9.947 -17.956 31 HD2 ARG 3 HD2 ARG 3 23.883 -9.965 -15.493 32 HD3 ARG 3 HD1 ARG 3 23.584 -11.536 -16.210 33 HE ARG 3 HE ARG 3 26.363 -10.618 -16.132 34 HH11 ARG 3 HH21 ARG 3 23.815 -12.535 -14.778 35 HH12 ARG 3 HH22 ARG 3 24.887 -13.626 -13.968 36 HH21 ARG 3 HH11 ARG 3 27.769 -12.057 -15.084 37 HH22 ARG 3 HH12 ARG 3 27.123 -13.356 -14.139 38 H ARG 4 HN ARG 4 21.777 -11.150 -19.534 39 HA ARG 4 HA ARG 4 20.476 -11.531 -17.308 40 HB2 ARG 4 HB2 ARG 4 19.494 -11.320 -19.674 41 HB3 ARG 4 HB1 ARG 4 19.431 -13.082 -19.665 42 HG2 ARG 4 HG2 ARG 4 17.373 -12.708 -18.729 43 HG3 ARG 4 HG1 ARG 4 18.326 -12.586 -17.249 44 HD2 ARG 4 HD2 ARG 4 17.033 -10.623 -17.209 45 HD3 ARG 4 HD1 ARG 4 18.570 -10.077 -17.873 46 HE ARG 4 HE ARG 4 17.036 -10.789 -20.061 47 HH11 ARG 4 HH21 ARG 4 16.795 -8.632 -17.367 48 HH12 ARG 4 HH22 ARG 4 15.836 -7.463 -18.211 49 HH21 ARG 4 HH11 ARG 4 15.779 -9.260 -21.176 50 HH22 ARG 4 HH12 ARG 4 15.261 -7.818 -20.368 51 H GLN 5 HN GLN 5 21.664 -12.856 -15.895 52 HA GLN 5 HA GLN 5 22.602 -15.253 -15.710 53 HB2 GLN 5 HB2 GLN 5 20.750 -15.557 -13.694 54 HB3 GLN 5 HB1 GLN 5 22.261 -14.654 -13.570 55 HG2 GLN 5 HG2 GLN 5 21.175 -12.587 -14.102 56 HG3 GLN 5 HG1 GLN 5 19.696 -13.413 -14.584 57 HE21 GLN 5 HE21 GLN 5 18.199 -12.735 -13.019 58 HE22 GLN 5 HE22 GLN 5 18.435 -12.891 -11.345 59 H ARG 6 HN ARG 6 19.061 -14.884 -15.850 60 HA ARG 6 HA ARG 6 18.840 -17.730 -16.570 61 HB2 ARG 6 HB2 ARG 6 17.115 -15.794 -15.157 62 HB3 ARG 6 HB1 ARG 6 16.270 -16.878 -16.262 63 HG2 ARG 6 HG2 ARG 6 17.331 -18.823 -15.166 64 HG3 ARG 6 HG1 ARG 6 18.169 -17.736 -14.057 65 HD2 ARG 6 HD2 ARG 6 15.417 -17.028 -14.005 66 HD3 ARG 6 HD1 ARG 6 15.503 -18.782 -13.860 67 HE ARG 6 HE ARG 6 16.144 -16.953 -11.823 68 HH11 ARG 6 HH21 ARG 6 17.424 -19.748 -13.410 69 HH12 ARG 6 HH22 ARG 6 18.281 -20.318 -12.017 70 HH21 ARG 6 HH11 ARG 6 17.261 -17.695 -9.990 71 HH22 ARG 6 HH12 ARG 6 18.189 -19.155 -10.081 72 HA PRO 7 HA PRO 7 17.847 -17.280 -20.838 73 HB2 PRO 7 HB2 PRO 7 15.043 -18.065 -20.129 74 HB3 PRO 7 HB1 PRO 7 16.091 -18.681 -21.420 75 HG2 PRO 7 HG2 PRO 7 15.674 -20.008 -19.111 76 HG3 PRO 7 HG1 PRO 7 17.182 -20.116 -20.033 77 HD2 PRO 7 HD2 PRO 7 16.708 -18.854 -17.423 78 HD3 PRO 7 HD1 PRO 7 18.247 -19.277 -18.202 79 H ARG 8 HN ARG 8 16.600 -15.965 -22.325 80 HA ARG 8 HA ARG 8 16.346 -13.395 -22.085 81 HB2 ARG 8 HB2 ARG 8 13.894 -14.801 -23.116 82 HB3 ARG 8 HB1 ARG 8 14.640 -13.315 -23.704 83 HG2 ARG 8 HG2 ARG 8 16.697 -14.727 -24.256 84 HG3 ARG 8 HG1 ARG 8 15.684 -16.141 -23.966 85 HD2 ARG 8 HD2 ARG 8 15.547 -15.730 -26.310 86 HD3 ARG 8 HD1 ARG 8 14.035 -15.133 -25.633 87 HE ARG 8 HE ARG 8 15.987 -13.054 -25.739 88 HH11 ARG 8 HH21 ARG 8 13.829 -14.962 -27.655 89 HH12 ARG 8 HH22 ARG 8 13.621 -13.750 -28.876 90 HH21 ARG 8 HH11 ARG 8 15.722 -11.462 -27.336 91 HH22 ARG 8 HH12 ARG 8 14.694 -11.769 -28.695 92 H LEU 9 HN LEU 9 13.487 -15.316 -21.179 93 HA LEU 9 HA LEU 9 11.662 -13.790 -20.174 94 HB2 LEU 9 HB2 LEU 9 12.844 -15.748 -18.219 95 HB3 LEU 9 HB1 LEU 9 11.148 -15.335 -18.474 96 HG LEU 9 HG LEU 9 12.958 -16.860 -20.365 97 HD11 LEU 9 HD11 LEU 9 10.289 -17.830 -19.469 98 HD12 LEU 9 HD12 LEU 9 11.577 -17.828 -18.265 99 HD13 LEU 9 HD13 LEU 9 11.774 -18.734 -19.765 100 HD21 LEU 9 HD21 LEU 9 10.739 -17.011 -21.693 101 HD22 LEU 9 HD22 LEU 9 11.646 -15.502 -21.796 102 HD23 LEU 9 HD23 LEU 9 10.234 -15.613 -20.744 103 H SER 10 HN SER 10 11.268 -12.191 -18.733 104 HA SER 10 HA SER 10 13.558 -11.213 -17.154 105 HB2 SER 10 HB2 SER 10 12.688 -9.067 -17.349 106 HB3 SER 10 HB1 SER 10 12.216 -9.778 -18.890 107 HG SER 10 HG SER 10 10.174 -10.112 -18.090 108 H HIS 11 HN HIS 11 12.356 -9.694 -15.306 109 HA HIS 11 HA HIS 11 10.316 -10.058 -13.762 110 HB2 HIS 11 HB2 HIS 11 10.767 -12.031 -12.219 111 HB3 HIS 11 HB1 HIS 11 10.168 -12.456 -13.815 112 HD2 HIS 11 HD2 HIS 11 11.642 -14.969 -13.504 113 HE1 HIS 11 HE1 HIS 11 15.426 -13.162 -14.000 114 HE2 HIS 11 HE2 HIS 11 14.188 -15.379 -13.912 115 H LYS 12 HN LYS 12 13.275 -9.162 -14.180 116 HA LYS 12 HA LYS 12 14.395 -7.555 -12.856 117 HB2 LYS 12 HB2 LYS 12 12.521 -7.872 -11.089 118 HB3 LYS 12 HB1 LYS 12 13.648 -9.007 -10.338 119 HG2 LYS 12 HG2 LYS 12 14.389 -7.100 -9.308 120 HG3 LYS 12 HG1 LYS 12 15.335 -6.956 -10.788 121 HD2 LYS 12 HD2 LYS 12 14.335 -4.850 -10.659 122 HD3 LYS 12 HD1 LYS 12 13.214 -5.719 -11.708 123 HE2 LYS 12 HE2 LYS 12 12.152 -6.374 -9.321 124 HE3 LYS 12 HE1 LYS 12 12.862 -4.817 -8.894 125 HZ1 LYS 12 HZ1 LYS 12 11.091 -5.258 -11.235 126 HZ2 LYS 12 HZ2 LYS 12 11.674 -3.768 -10.663 127 HZ3 LYS 12 HZ3 LYS 12 10.561 -4.661 -9.739 128 H GLY 13 HN GLY 13 16.509 -7.663 -11.983 129 HA2 GLY 13 HA2 GLY 13 17.626 -10.379 -11.646 130 HA3 GLY 13 HA1 GLY 13 18.394 -9.227 -12.735 131 HA PRO 14 HA PRO 14 19.051 -7.293 -8.420 132 HB2 PRO 14 HB2 PRO 14 17.968 -8.518 -6.238 133 HB3 PRO 14 HB1 PRO 14 17.086 -7.328 -7.214 134 HG2 PRO 14 HG2 PRO 14 16.876 -10.289 -7.194 135 HG3 PRO 14 HG1 PRO 14 15.614 -9.066 -7.406 136 HD2 PRO 14 HD2 PRO 14 16.755 -10.500 -9.483 137 HD3 PRO 14 HD1 PRO 14 15.959 -8.924 -9.674 138 H MET 15 HN MET 15 21.171 -7.714 -8.144 139 HA MET 15 HA MET 15 22.011 -10.435 -7.399 140 HB2 MET 15 HB2 MET 15 24.264 -8.776 -7.858 141 HB3 MET 15 HB1 MET 15 23.661 -10.087 -8.870 142 HG2 MET 15 HG2 MET 15 22.116 -8.502 -9.988 143 HG3 MET 15 HG1 MET 15 22.754 -7.194 -8.991 144 HE1 MET 15 HE1 MET 15 25.044 -10.191 -10.764 145 HE2 MET 15 HE2 MET 15 24.681 -9.536 -12.358 146 HE3 MET 15 HE3 MET 15 23.363 -9.992 -11.281 147 HA PRO 16 HA PRO 16 23.149 -9.247 -3.323 148 HB2 PRO 16 HB2 PRO 16 25.546 -10.527 -2.954 149 HB3 PRO 16 HB1 PRO 16 23.980 -11.360 -2.964 150 HG2 PRO 16 HG2 PRO 16 26.029 -11.153 -5.108 151 HG3 PRO 16 HG1 PRO 16 25.002 -12.522 -4.653 152 HD2 PRO 16 HD2 PRO 16 24.481 -10.919 -6.813 153 HD3 PRO 16 HD1 PRO 16 23.213 -11.773 -5.906 154 H PHE 17 HN PHE 17 25.359 -8.597 -5.904 155 HA PHE 17 HA PHE 17 27.545 -7.387 -5.301 156 HB2 PHE 17 HB2 PHE 17 25.588 -6.804 -7.208 157 HB3 PHE 17 HB1 PHE 17 25.988 -5.251 -6.473 158 HD1 PHE 17 HD2 PHE 17 28.413 -4.537 -6.335 159 HD2 PHE 17 HD1 PHE 17 27.118 -7.910 -8.657 160 HE1 PHE 17 HE2 PHE 17 30.544 -4.482 -7.603 161 HE2 PHE 17 HE1 PHE 17 29.248 -7.856 -9.925 162 HZ PHE 17 HZ PHE 17 30.962 -6.142 -9.399 Start of MODEL 12 1 H1 LYS 1 HT1 LYS 1 7.903 -12.205 -24.652 2 H2 LYS 1 HT2 LYS 1 8.396 -10.585 -24.791 3 H3 LYS 1 HT3 LYS 1 7.309 -11.244 -25.917 4 HA LYS 1 HA LYS 1 6.248 -9.779 -24.239 5 HB2 LYS 1 HB2 LYS 1 4.378 -11.299 -23.850 6 HB3 LYS 1 HB1 LYS 1 5.021 -11.572 -25.469 7 HG2 LYS 1 HG2 LYS 1 6.471 -13.407 -24.412 8 HG3 LYS 1 HG1 LYS 1 5.431 -13.257 -22.995 9 HD2 LYS 1 HD2 LYS 1 4.537 -13.930 -25.814 10 HD3 LYS 1 HD1 LYS 1 4.574 -15.032 -24.437 11 HE2 LYS 1 HE2 LYS 1 3.066 -13.169 -23.313 12 HE3 LYS 1 HE1 LYS 1 2.709 -12.753 -24.989 13 HZ1 LYS 1 HZ1 LYS 1 2.556 -15.494 -24.867 14 HZ2 LYS 1 HZ2 LYS 1 1.255 -14.406 -24.967 15 HZ3 LYS 1 HZ3 LYS 1 1.788 -14.959 -23.452 16 H PHE 2 HN PHE 2 6.171 -9.188 -22.144 17 HA PHE 2 HA PHE 2 7.653 -10.822 -20.208 18 HB2 PHE 2 HB2 PHE 2 7.780 -8.162 -20.695 19 HB3 PHE 2 HB1 PHE 2 6.578 -8.184 -19.403 20 HD1 PHE 2 HD2 PHE 2 9.927 -9.601 -20.307 21 HD2 PHE 2 HD1 PHE 2 7.279 -8.338 -17.168 22 HE1 PHE 2 HE2 PHE 2 11.730 -9.957 -18.641 23 HE2 PHE 2 HE1 PHE 2 9.081 -8.694 -15.504 24 HZ PHE 2 HZ PHE 2 11.307 -9.503 -16.240 25 H ARG 3 HN ARG 3 6.689 -11.897 -18.598 26 HA ARG 3 HA ARG 3 3.779 -11.548 -18.253 27 HB2 ARG 3 HB2 ARG 3 3.809 -13.801 -17.266 28 HB3 ARG 3 HB1 ARG 3 4.495 -13.810 -18.890 29 HG2 ARG 3 HG2 ARG 3 6.776 -13.459 -17.667 30 HG3 ARG 3 HG1 ARG 3 5.912 -14.041 -16.243 31 HD2 ARG 3 HD2 ARG 3 5.147 -15.896 -18.085 32 HD3 ARG 3 HD1 ARG 3 6.765 -15.512 -18.665 33 HE ARG 3 HE ARG 3 7.599 -16.642 -16.826 34 HH11 ARG 3 HH21 ARG 3 4.333 -15.646 -16.267 35 HH12 ARG 3 HH22 ARG 3 4.206 -16.445 -14.735 36 HH21 ARG 3 HH11 ARG 3 7.440 -17.692 -14.817 37 HH22 ARG 3 HH12 ARG 3 5.964 -17.603 -13.915 38 H ARG 4 HN ARG 4 6.740 -12.165 -16.405 39 HA ARG 4 HA ARG 4 7.419 -10.834 -14.528 40 HB2 ARG 4 HB2 ARG 4 5.272 -9.489 -14.619 41 HB3 ARG 4 HB1 ARG 4 4.540 -10.763 -13.635 42 HG2 ARG 4 HG2 ARG 4 6.266 -10.437 -11.915 43 HG3 ARG 4 HG1 ARG 4 7.018 -9.180 -12.897 44 HD2 ARG 4 HD2 ARG 4 4.264 -8.532 -12.702 45 HD3 ARG 4 HD1 ARG 4 4.803 -8.951 -11.079 46 HE ARG 4 HE ARG 4 6.754 -7.269 -12.041 47 HH11 ARG 4 HH21 ARG 4 3.316 -7.172 -11.667 48 HH12 ARG 4 HH22 ARG 4 3.251 -5.461 -11.414 49 HH21 ARG 4 HH11 ARG 4 6.678 -5.021 -11.708 50 HH22 ARG 4 HH12 ARG 4 5.155 -4.242 -11.436 51 H GLN 5 HN GLN 5 8.421 -12.132 -13.205 52 HA GLN 5 HA GLN 5 8.578 -13.514 -11.298 53 HB2 GLN 5 HB2 GLN 5 6.923 -14.877 -10.504 54 HB3 GLN 5 HB1 GLN 5 5.945 -13.676 -11.324 55 HG2 GLN 5 HG2 GLN 5 6.251 -15.357 -13.390 56 HG3 GLN 5 HG1 GLN 5 6.547 -16.510 -12.096 57 HE21 GLN 5 HE21 GLN 5 4.200 -13.796 -12.580 58 HE22 GLN 5 HE22 GLN 5 2.846 -14.712 -12.127 59 H ARG 6 HN ARG 6 8.777 -13.870 -14.486 60 HA ARG 6 HA ARG 6 9.037 -16.179 -15.579 61 HB2 ARG 6 HB2 ARG 6 11.462 -15.639 -16.251 62 HB3 ARG 6 HB1 ARG 6 10.209 -14.461 -16.644 63 HG2 ARG 6 HG2 ARG 6 11.374 -14.105 -13.965 64 HG3 ARG 6 HG1 ARG 6 12.527 -13.881 -15.280 65 HD2 ARG 6 HD2 ARG 6 11.046 -12.257 -16.347 66 HD3 ARG 6 HD1 ARG 6 9.821 -12.526 -15.110 67 HE ARG 6 HE ARG 6 11.014 -11.109 -13.719 68 HH11 ARG 6 HH21 ARG 6 13.018 -12.276 -16.288 69 HH12 ARG 6 HH22 ARG 6 14.364 -11.265 -15.882 70 HH21 ARG 6 HH11 ARG 6 12.774 -9.779 -13.183 71 HH22 ARG 6 HH12 ARG 6 14.226 -9.851 -14.124 72 HA PRO 7 HA PRO 7 11.012 -19.048 -12.761 73 HB2 PRO 7 HB2 PRO 7 11.650 -21.059 -14.490 74 HB3 PRO 7 HB1 PRO 7 9.993 -20.750 -13.935 75 HG2 PRO 7 HG2 PRO 7 11.299 -20.005 -16.504 76 HG3 PRO 7 HG1 PRO 7 9.656 -20.595 -16.201 77 HD2 PRO 7 HD2 PRO 7 10.236 -17.949 -16.629 78 HD3 PRO 7 HD1 PRO 7 8.858 -18.501 -15.649 79 H ARG 8 HN ARG 8 13.064 -19.831 -12.164 80 HA ARG 8 HA ARG 8 15.291 -18.500 -12.233 81 HB2 ARG 8 HB2 ARG 8 16.571 -20.769 -12.582 82 HB3 ARG 8 HB1 ARG 8 15.553 -20.525 -11.162 83 HG2 ARG 8 HG2 ARG 8 13.709 -21.703 -12.205 84 HG3 ARG 8 HG1 ARG 8 14.589 -21.816 -13.729 85 HD2 ARG 8 HD2 ARG 8 14.866 -23.937 -12.699 86 HD3 ARG 8 HD1 ARG 8 16.385 -23.096 -12.425 87 HE ARG 8 HE ARG 8 14.366 -23.753 -10.414 88 HH11 ARG 8 HH21 ARG 8 17.240 -22.024 -11.276 89 HH12 ARG 8 HH22 ARG 8 17.764 -21.815 -9.641 90 HH21 ARG 8 HH11 ARG 8 15.053 -23.485 -8.272 91 HH22 ARG 8 HH12 ARG 8 16.528 -22.640 -7.940 92 H LEU 9 HN LEU 9 15.456 -17.157 -14.093 93 HA LEU 9 HA LEU 9 16.272 -18.488 -16.590 94 HB2 LEU 9 HB2 LEU 9 14.577 -16.345 -16.129 95 HB3 LEU 9 HB1 LEU 9 16.072 -15.575 -16.655 96 HG LEU 9 HG LEU 9 16.101 -17.270 -18.574 97 HD11 LEU 9 HD11 LEU 9 13.186 -17.537 -18.459 98 HD12 LEU 9 HD12 LEU 9 13.999 -18.380 -17.141 99 HD13 LEU 9 HD13 LEU 9 14.410 -18.756 -18.815 100 HD21 LEU 9 HD21 LEU 9 14.152 -15.980 -19.747 101 HD22 LEU 9 HD22 LEU 9 15.558 -15.072 -19.196 102 HD23 LEU 9 HD23 LEU 9 14.076 -15.068 -18.240 103 H SER 10 HN SER 10 18.045 -17.469 -17.807 104 HA SER 10 HA SER 10 20.500 -17.690 -17.084 105 HB2 SER 10 HB2 SER 10 19.233 -15.554 -18.656 106 HB3 SER 10 HB1 SER 10 20.858 -15.186 -18.087 107 HG SER 10 HG SER 10 20.995 -16.285 -20.036 108 H HIS 11 HN HIS 11 19.561 -14.311 -16.644 109 HA HIS 11 HA HIS 11 21.156 -14.260 -14.170 110 HB2 HIS 11 HB2 HIS 11 21.168 -11.808 -14.492 111 HB3 HIS 11 HB1 HIS 11 21.817 -12.658 -15.895 112 HD2 HIS 11 HD2 HIS 11 18.181 -13.177 -16.319 113 HE1 HIS 11 HE1 HIS 11 18.834 -9.378 -18.041 114 HE2 HIS 11 HE2 HIS 11 17.186 -11.299 -17.836 115 H LYS 12 HN LYS 12 19.385 -15.319 -13.031 116 HA LYS 12 HA LYS 12 16.882 -14.972 -12.528 117 HB2 LYS 12 HB2 LYS 12 19.140 -15.248 -10.753 118 HB3 LYS 12 HB1 LYS 12 17.836 -14.353 -9.970 119 HG2 LYS 12 HG2 LYS 12 16.245 -16.117 -10.491 120 HG3 LYS 12 HG1 LYS 12 17.464 -16.988 -11.424 121 HD2 LYS 12 HD2 LYS 12 18.814 -17.323 -9.416 122 HD3 LYS 12 HD1 LYS 12 17.676 -16.369 -8.464 123 HE2 LYS 12 HE2 LYS 12 16.241 -18.104 -8.248 124 HE3 LYS 12 HE1 LYS 12 16.377 -18.532 -9.954 125 HZ1 LYS 12 HZ1 LYS 12 17.447 -19.912 -7.858 126 HZ2 LYS 12 HZ2 LYS 12 18.778 -19.073 -8.501 127 HZ3 LYS 12 HZ3 LYS 12 17.858 -20.103 -9.492 128 H GLY 13 HN GLY 13 19.152 -12.399 -11.566 129 HA2 GLY 13 HA2 GLY 13 17.911 -10.161 -12.306 130 HA3 GLY 13 HA1 GLY 13 16.946 -10.611 -10.904 131 HA PRO 14 HA PRO 14 20.431 -7.810 -9.559 132 HB2 PRO 14 HB2 PRO 14 18.314 -7.205 -7.553 133 HB3 PRO 14 HB1 PRO 14 19.361 -6.098 -8.459 134 HG2 PRO 14 HG2 PRO 14 16.779 -6.410 -9.063 135 HG3 PRO 14 HG1 PRO 14 18.007 -6.110 -10.304 136 HD2 PRO 14 HD2 PRO 14 16.577 -8.648 -9.645 137 HD3 PRO 14 HD1 PRO 14 17.206 -8.077 -11.207 138 H MET 15 HN MET 15 21.926 -8.923 -8.460 139 HA MET 15 HA MET 15 21.102 -10.665 -6.239 140 HB2 MET 15 HB2 MET 15 23.958 -10.654 -6.924 141 HB3 MET 15 HB1 MET 15 22.850 -12.015 -6.760 142 HG2 MET 15 HG2 MET 15 23.466 -12.034 -9.040 143 HG3 MET 15 HG1 MET 15 21.884 -11.265 -9.024 144 HE1 MET 15 HE1 MET 15 25.429 -9.805 -11.067 145 HE2 MET 15 HE2 MET 15 24.372 -11.210 -11.184 146 HE3 MET 15 HE3 MET 15 25.531 -11.094 -9.862 147 HA PRO 16 HA PRO 16 22.910 -8.201 -3.064 148 HB2 PRO 16 HB2 PRO 16 25.113 -10.023 -2.376 149 HB3 PRO 16 HB1 PRO 16 23.692 -9.568 -1.422 150 HG2 PRO 16 HG2 PRO 16 24.008 -12.016 -2.498 151 HG3 PRO 16 HG1 PRO 16 22.421 -11.263 -2.261 152 HD2 PRO 16 HD2 PRO 16 24.005 -11.571 -4.783 153 HD3 PRO 16 HD1 PRO 16 22.247 -11.652 -4.532 154 H PHE 17 HN PHE 17 24.133 -7.978 -5.784 155 HA PHE 17 HA PHE 17 26.609 -7.674 -6.391 156 HB2 PHE 17 HB2 PHE 17 24.380 -5.851 -6.642 157 HB3 PHE 17 HB1 PHE 17 25.911 -4.978 -6.565 158 HD1 PHE 17 HD2 PHE 17 27.862 -5.941 -8.023 159 HD2 PHE 17 HD1 PHE 17 23.708 -6.815 -8.669 160 HE1 PHE 17 HE2 PHE 17 28.365 -6.601 -10.361 161 HE2 PHE 17 HE1 PHE 17 24.209 -7.474 -11.007 162 HZ PHE 17 HZ PHE 17 26.538 -7.367 -11.853 Start of MODEL 13 1 H1 LYS 1 HT1 LYS 1 8.370 5.862 -23.860 2 H2 LYS 1 HT2 LYS 1 7.536 6.977 -22.885 3 H3 LYS 1 HT3 LYS 1 8.445 7.518 -24.216 4 HA LYS 1 HA LYS 1 6.348 7.597 -25.093 5 HB2 LYS 1 HB2 LYS 1 6.063 5.488 -26.459 6 HB3 LYS 1 HB1 LYS 1 7.665 6.215 -26.568 7 HG2 LYS 1 HG2 LYS 1 7.397 4.305 -24.349 8 HG3 LYS 1 HG1 LYS 1 7.171 3.576 -25.939 9 HD2 LYS 1 HD2 LYS 1 9.313 4.283 -26.688 10 HD3 LYS 1 HD1 LYS 1 9.496 5.410 -25.344 11 HE2 LYS 1 HE2 LYS 1 10.103 3.765 -23.865 12 HE3 LYS 1 HE1 LYS 1 9.072 2.555 -24.629 13 HZ1 LYS 1 HZ1 LYS 1 10.969 3.211 -26.511 14 HZ2 LYS 1 HZ2 LYS 1 10.888 1.779 -25.601 15 HZ3 LYS 1 HZ3 LYS 1 11.828 3.085 -25.054 16 H PHE 2 HN PHE 2 4.466 5.638 -25.598 17 HA PHE 2 HA PHE 2 3.252 5.339 -22.943 18 HB2 PHE 2 HB2 PHE 2 1.203 5.430 -23.974 19 HB3 PHE 2 HB1 PHE 2 2.147 6.323 -25.166 20 HD1 PHE 2 HD1 PHE 2 2.942 5.198 -27.238 21 HD2 PHE 2 HD2 PHE 2 0.351 3.231 -24.434 22 HE1 PHE 2 HE1 PHE 2 2.395 3.485 -28.946 23 HE2 PHE 2 HE2 PHE 2 -0.196 1.516 -26.141 24 HZ PHE 2 HZ PHE 2 0.826 1.645 -28.398 25 H ARG 3 HN ARG 3 2.577 3.382 -22.123 26 HA ARG 3 HA ARG 3 3.697 1.005 -23.462 27 HB2 ARG 3 HB2 ARG 3 3.475 -0.061 -21.200 28 HB3 ARG 3 HB1 ARG 3 4.583 1.307 -21.239 29 HG2 ARG 3 HG2 ARG 3 3.245 2.609 -19.926 30 HG3 ARG 3 HG1 ARG 3 1.758 1.977 -20.630 31 HD2 ARG 3 HD2 ARG 3 2.036 -0.115 -19.353 32 HD3 ARG 3 HD1 ARG 3 3.533 0.502 -18.664 33 HE ARG 3 HE ARG 3 2.279 1.952 -17.303 34 HH11 ARG 3 HH21 ARG 3 0.314 0.216 -19.564 35 HH12 ARG 3 HH22 ARG 3 -1.177 0.627 -18.787 36 HH21 ARG 3 HH11 ARG 3 0.326 2.499 -16.287 37 HH22 ARG 3 HH12 ARG 3 -1.172 1.921 -16.937 38 H ARG 4 HN ARG 4 1.686 -0.033 -21.129 39 HA ARG 4 HA ARG 4 -0.839 -0.025 -21.302 40 HB2 ARG 4 HB2 ARG 4 -1.745 -1.216 -23.292 41 HB3 ARG 4 HB1 ARG 4 -1.050 0.340 -23.714 42 HG2 ARG 4 HG2 ARG 4 0.283 -0.730 -25.200 43 HG3 ARG 4 HG1 ARG 4 1.060 -1.565 -23.855 44 HD2 ARG 4 HD2 ARG 4 -0.725 -3.290 -23.939 45 HD3 ARG 4 HD1 ARG 4 -1.430 -2.468 -25.328 46 HE ARG 4 HE ARG 4 0.824 -4.219 -25.374 47 HH11 ARG 4 HH21 ARG 4 -0.503 -1.329 -26.740 48 HH12 ARG 4 HH22 ARG 4 0.376 -1.465 -28.227 49 HH21 ARG 4 HH11 ARG 4 1.985 -4.398 -27.316 50 HH22 ARG 4 HH12 ARG 4 1.782 -3.204 -28.554 51 H GLN 5 HN GLN 5 -1.566 -1.604 -20.139 52 HA GLN 5 HA GLN 5 -2.031 -3.852 -19.585 53 HB2 GLN 5 HB2 GLN 5 -0.867 -5.666 -20.325 54 HB3 GLN 5 HB1 GLN 5 -0.482 -4.550 -21.620 55 HG2 GLN 5 HG2 GLN 5 1.579 -3.928 -20.067 56 HG3 GLN 5 HG1 GLN 5 1.230 -5.484 -19.328 57 HE21 GLN 5 HE21 GLN 5 0.221 -5.993 -22.402 58 HE22 GLN 5 HE22 GLN 5 1.665 -6.539 -23.104 59 H ARG 6 HN ARG 6 -1.342 -5.105 -17.749 60 HA ARG 6 HA ARG 6 -0.851 -4.040 -15.462 61 HB2 ARG 6 HB2 ARG 6 0.661 -5.988 -14.804 62 HB3 ARG 6 HB1 ARG 6 -0.910 -6.389 -15.501 63 HG2 ARG 6 HG2 ARG 6 0.077 -6.824 -17.659 64 HG3 ARG 6 HG1 ARG 6 1.637 -6.196 -17.129 65 HD2 ARG 6 HD2 ARG 6 2.215 -8.186 -16.253 66 HD3 ARG 6 HD1 ARG 6 0.718 -8.268 -15.329 67 HE ARG 6 HE ARG 6 -0.068 -9.749 -16.916 68 HH11 ARG 6 HH21 ARG 6 2.428 -7.763 -18.256 69 HH12 ARG 6 HH22 ARG 6 2.450 -8.580 -19.783 70 HH21 ARG 6 HH11 ARG 6 -0.044 -10.828 -18.915 71 HH22 ARG 6 HH12 ARG 6 1.050 -10.316 -20.156 72 HA PRO 7 HA PRO 7 2.946 -1.694 -15.499 73 HB2 PRO 7 HB2 PRO 7 3.492 -1.610 -12.811 74 HB3 PRO 7 HB1 PRO 7 2.251 -0.614 -13.593 75 HG2 PRO 7 HG2 PRO 7 1.953 -3.122 -12.026 76 HG3 PRO 7 HG1 PRO 7 0.928 -1.679 -12.055 77 HD2 PRO 7 HD2 PRO 7 0.285 -3.979 -13.389 78 HD3 PRO 7 HD1 PRO 7 -0.225 -2.367 -13.939 79 H ARG 8 HN ARG 8 4.041 -3.503 -16.577 80 HA ARG 8 HA ARG 8 5.212 -5.730 -15.938 81 HB2 ARG 8 HB2 ARG 8 7.446 -4.805 -16.896 82 HB3 ARG 8 HB1 ARG 8 6.008 -4.806 -17.917 83 HG2 ARG 8 HG2 ARG 8 5.708 -2.505 -17.734 84 HG3 ARG 8 HG1 ARG 8 6.570 -2.413 -16.198 85 HD2 ARG 8 HD2 ARG 8 8.647 -2.386 -17.205 86 HD3 ARG 8 HD1 ARG 8 8.101 -3.314 -18.598 87 HE ARG 8 HE ARG 8 8.085 -0.450 -18.340 88 HH11 ARG 8 HH21 ARG 8 6.514 -3.199 -19.738 89 HH12 ARG 8 HH22 ARG 8 5.881 -2.323 -21.091 90 HH21 ARG 8 HH11 ARG 8 7.258 0.705 -20.113 91 HH22 ARG 8 HH12 ARG 8 6.301 -0.112 -21.303 92 H LEU 9 HN LEU 9 6.212 -6.638 -14.260 93 HA LEU 9 HA LEU 9 7.549 -4.901 -12.294 94 HB2 LEU 9 HB2 LEU 9 6.673 -7.791 -12.050 95 HB3 LEU 9 HB1 LEU 9 7.329 -6.790 -10.753 96 HG LEU 9 HG LEU 9 5.322 -5.182 -11.607 97 HD11 LEU 9 HD11 LEU 9 3.430 -6.380 -12.320 98 HD12 LEU 9 HD12 LEU 9 4.085 -7.924 -11.774 99 HD13 LEU 9 HD13 LEU 9 4.738 -7.150 -13.218 100 HD21 LEU 9 HD21 LEU 9 5.637 -5.796 -9.294 101 HD22 LEU 9 HD22 LEU 9 5.213 -7.475 -9.626 102 HD23 LEU 9 HD23 LEU 9 3.980 -6.217 -9.724 103 H SER 10 HN SER 10 8.214 -6.964 -14.849 104 HA SER 10 HA SER 10 10.157 -8.635 -14.667 105 HB2 SER 10 HB2 SER 10 11.475 -7.469 -16.458 106 HB3 SER 10 HB1 SER 10 9.751 -7.613 -16.791 107 HG SER 10 HG SER 10 10.121 -5.520 -17.153 108 H HIS 11 HN HIS 11 11.619 -8.973 -13.107 109 HA HIS 11 HA HIS 11 13.187 -6.698 -12.090 110 HB2 HIS 11 HB2 HIS 11 13.913 -8.570 -10.406 111 HB3 HIS 11 HB1 HIS 11 12.323 -7.823 -10.245 112 HD2 HIS 11 HD2 HIS 11 10.979 -10.140 -9.360 113 HE1 HIS 11 HE1 HIS 11 11.826 -12.513 -12.747 114 HE2 HIS 11 HE2 HIS 11 10.489 -12.390 -10.593 115 H LYS 12 HN LYS 12 14.641 -6.483 -13.790 116 HA LYS 12 HA LYS 12 16.066 -7.901 -15.403 117 HB2 LYS 12 HB2 LYS 12 17.671 -6.364 -13.373 118 HB3 LYS 12 HB1 LYS 12 17.975 -6.551 -15.100 119 HG2 LYS 12 HG2 LYS 12 15.589 -5.431 -15.322 120 HG3 LYS 12 HG1 LYS 12 15.960 -4.822 -13.708 121 HD2 LYS 12 HD2 LYS 12 18.120 -3.928 -14.580 122 HD3 LYS 12 HD1 LYS 12 17.651 -4.451 -16.197 123 HE2 LYS 12 HE2 LYS 12 16.638 -2.448 -16.429 124 HE3 LYS 12 HE1 LYS 12 15.433 -3.028 -15.278 125 HZ1 LYS 12 HZ1 LYS 12 17.954 -1.935 -14.252 126 HZ2 LYS 12 HZ2 LYS 12 16.405 -1.924 -13.553 127 HZ3 LYS 12 HZ3 LYS 12 16.777 -0.855 -14.821 128 H GLY 13 HN GLY 13 17.102 -7.932 -11.980 129 HA2 GLY 13 HA2 GLY 13 17.336 -10.539 -11.413 130 HA3 GLY 13 HA1 GLY 13 18.738 -10.294 -12.450 131 HA PRO 14 HA PRO 14 19.166 -7.290 -8.536 132 HB2 PRO 14 HB2 PRO 14 17.585 -9.039 -6.706 133 HB3 PRO 14 HB1 PRO 14 17.709 -7.270 -6.750 134 HG2 PRO 14 HG2 PRO 14 15.552 -8.559 -7.658 135 HG3 PRO 14 HG1 PRO 14 16.143 -7.065 -8.405 136 HD2 PRO 14 HD2 PRO 14 16.305 -9.862 -9.416 137 HD3 PRO 14 HD1 PRO 14 16.249 -8.334 -10.321 138 H MET 15 HN MET 15 21.264 -7.807 -8.225 139 HA MET 15 HA MET 15 21.952 -10.506 -7.271 140 HB2 MET 15 HB2 MET 15 24.315 -9.069 -7.775 141 HB3 MET 15 HB1 MET 15 23.601 -10.330 -8.778 142 HG2 MET 15 HG2 MET 15 22.261 -8.640 -9.967 143 HG3 MET 15 HG1 MET 15 22.945 -7.373 -8.949 144 HE1 MET 15 HE1 MET 15 24.839 -9.634 -12.420 145 HE2 MET 15 HE2 MET 15 23.149 -9.530 -11.939 146 HE3 MET 15 HE3 MET 15 24.261 -10.530 -11.008 147 HA PRO 16 HA PRO 16 23.074 -9.075 -3.266 148 HB2 PRO 16 HB2 PRO 16 25.385 -10.459 -2.748 149 HB3 PRO 16 HB1 PRO 16 23.772 -11.200 -2.730 150 HG2 PRO 16 HG2 PRO 16 25.868 -11.274 -4.838 151 HG3 PRO 16 HG1 PRO 16 24.755 -12.544 -4.303 152 HD2 PRO 16 HD2 PRO 16 24.365 -11.086 -6.589 153 HD3 PRO 16 HD1 PRO 16 23.035 -11.792 -5.647 154 H PHE 17 HN PHE 17 25.027 -8.443 -5.937 155 HA PHE 17 HA PHE 17 27.356 -7.410 -5.599 156 HB2 PHE 17 HB2 PHE 17 25.262 -6.633 -7.196 157 HB3 PHE 17 HB1 PHE 17 25.659 -5.145 -6.337 158 HD1 PHE 17 HD2 PHE 17 27.055 -7.857 -8.460 159 HD2 PHE 17 HD1 PHE 17 27.692 -3.962 -6.767 160 HE1 PHE 17 HE2 PHE 17 29.051 -7.558 -9.901 161 HE2 PHE 17 HE1 PHE 17 29.688 -3.662 -8.208 162 HZ PHE 17 HZ PHE 17 30.367 -5.460 -9.775 Start of MODEL 14 1 H1 LYS 1 HT1 LYS 1 33.295 2.632 -2.491 2 H2 LYS 1 HT2 LYS 1 32.881 3.640 -3.794 3 H3 LYS 1 HT3 LYS 1 34.499 3.184 -3.549 4 HA LYS 1 HA LYS 1 34.260 1.275 -4.635 5 HB2 LYS 1 HB2 LYS 1 33.082 0.345 -2.668 6 HB3 LYS 1 HB1 LYS 1 31.563 1.010 -3.270 7 HG2 LYS 1 HG2 LYS 1 31.532 -0.440 -5.137 8 HG3 LYS 1 HG1 LYS 1 33.241 -0.840 -4.963 9 HD2 LYS 1 HD2 LYS 1 32.740 -1.978 -2.814 10 HD3 LYS 1 HD1 LYS 1 31.027 -1.624 -3.044 11 HE2 LYS 1 HE2 LYS 1 30.941 -3.623 -4.110 12 HE3 LYS 1 HE1 LYS 1 31.715 -2.779 -5.451 13 HZ1 LYS 1 HZ1 LYS 1 33.500 -3.697 -3.362 14 HZ2 LYS 1 HZ2 LYS 1 33.678 -3.756 -5.050 15 HZ3 LYS 1 HZ3 LYS 1 32.743 -4.928 -4.251 16 H PHE 2 HN PHE 2 33.146 0.441 -6.552 17 HA PHE 2 HA PHE 2 31.700 2.594 -7.925 18 HB2 PHE 2 HB2 PHE 2 32.335 1.550 -9.963 19 HB3 PHE 2 HB1 PHE 2 33.755 1.465 -8.922 20 HD1 PHE 2 HD1 PHE 2 34.376 -0.663 -7.807 21 HD2 PHE 2 HD2 PHE 2 31.113 -0.434 -10.593 22 HE1 PHE 2 HE1 PHE 2 34.380 -3.133 -8.016 23 HE2 PHE 2 HE2 PHE 2 31.119 -2.905 -10.801 24 HZ PHE 2 HZ PHE 2 32.752 -4.255 -9.513 25 H ARG 3 HN ARG 3 29.843 2.081 -9.250 26 HA ARG 3 HA ARG 3 28.177 -0.023 -8.021 27 HB2 ARG 3 HB2 ARG 3 27.409 2.374 -7.902 28 HB3 ARG 3 HB1 ARG 3 27.266 2.348 -9.659 29 HG2 ARG 3 HG2 ARG 3 25.940 0.034 -8.861 30 HG3 ARG 3 HG1 ARG 3 25.482 1.221 -7.641 31 HD2 ARG 3 HD2 ARG 3 24.820 2.797 -9.423 32 HD3 ARG 3 HD1 ARG 3 25.269 1.606 -10.640 33 HE ARG 3 HE ARG 3 23.414 0.443 -8.851 34 HH11 ARG 3 HH21 ARG 3 23.673 2.856 -11.318 35 HH12 ARG 3 HH22 ARG 3 22.025 2.708 -11.830 36 HH21 ARG 3 HH11 ARG 3 21.252 0.240 -9.519 37 HH22 ARG 3 HH12 ARG 3 20.654 1.226 -10.811 38 H ARG 4 HN ARG 4 29.101 1.427 -11.093 39 HA ARG 4 HA ARG 4 29.694 0.021 -12.982 40 HB2 ARG 4 HB2 ARG 4 28.746 -2.071 -11.987 41 HB3 ARG 4 HB1 ARG 4 27.129 -1.480 -12.381 42 HG2 ARG 4 HG2 ARG 4 27.880 -2.997 -14.132 43 HG3 ARG 4 HG1 ARG 4 27.786 -1.363 -14.780 44 HD2 ARG 4 HD2 ARG 4 30.041 -1.221 -15.089 45 HD3 ARG 4 HD1 ARG 4 30.405 -2.103 -13.607 46 HE ARG 4 HE ARG 4 30.234 -3.217 -16.231 47 HH11 ARG 4 HH21 ARG 4 29.540 -3.792 -12.890 48 HH12 ARG 4 HH22 ARG 4 29.669 -5.514 -13.016 49 HH21 ARG 4 HH11 ARG 4 30.404 -5.476 -16.405 50 HH22 ARG 4 HH12 ARG 4 30.158 -6.468 -15.007 51 H GLN 5 HN GLN 5 26.178 0.016 -12.727 52 HA GLN 5 HA GLN 5 24.687 1.721 -13.438 53 HB2 GLN 5 HB2 GLN 5 25.189 3.388 -14.977 54 HB3 GLN 5 HB1 GLN 5 26.701 3.209 -14.104 55 HG2 GLN 5 HG2 GLN 5 27.585 3.059 -16.213 56 HG3 GLN 5 HG1 GLN 5 27.058 1.383 -16.122 57 HE21 GLN 5 HE21 GLN 5 26.224 0.930 -18.171 58 HE22 GLN 5 HE22 GLN 5 25.077 1.890 -18.974 59 H ARG 6 HN ARG 6 25.753 -1.058 -14.440 60 HA ARG 6 HA ARG 6 25.416 -1.914 -16.827 61 HB2 ARG 6 HB2 ARG 6 24.316 -3.864 -16.123 62 HB3 ARG 6 HB1 ARG 6 25.152 -3.271 -14.695 63 HG2 ARG 6 HG2 ARG 6 22.197 -2.855 -15.299 64 HG3 ARG 6 HG1 ARG 6 22.862 -4.008 -14.155 65 HD2 ARG 6 HD2 ARG 6 23.100 -0.994 -13.983 66 HD3 ARG 6 HD1 ARG 6 22.132 -2.035 -12.951 67 HE ARG 6 HE ARG 6 24.965 -2.669 -12.981 68 HH11 ARG 6 HH21 ARG 6 22.390 -0.842 -11.564 69 HH12 ARG 6 HH22 ARG 6 23.167 -0.680 -10.025 70 HH21 ARG 6 HH11 ARG 6 25.982 -2.477 -10.959 71 HH22 ARG 6 HH12 ARG 6 25.200 -1.605 -9.682 72 HA PRO 7 HA PRO 7 21.838 -0.030 -18.734 73 HB2 PRO 7 HB2 PRO 7 21.532 -1.655 -20.905 74 HB3 PRO 7 HB1 PRO 7 22.824 -0.445 -20.777 75 HG2 PRO 7 HG2 PRO 7 22.934 -3.386 -20.342 76 HG3 PRO 7 HG1 PRO 7 24.112 -2.313 -21.117 77 HD2 PRO 7 HD2 PRO 7 24.384 -3.232 -18.544 78 HD3 PRO 7 HD1 PRO 7 25.068 -1.692 -19.113 79 H ARG 8 HN ARG 8 19.694 -0.204 -18.403 80 HA ARG 8 HA ARG 8 18.260 -1.713 -16.854 81 HB2 ARG 8 HB2 ARG 8 16.291 -1.504 -18.297 82 HB3 ARG 8 HB1 ARG 8 17.250 -0.023 -18.317 83 HG2 ARG 8 HG2 ARG 8 18.423 -1.258 -20.378 84 HG3 ARG 8 HG1 ARG 8 16.849 -2.050 -20.471 85 HD2 ARG 8 HD2 ARG 8 16.736 -0.080 -21.851 86 HD3 ARG 8 HD1 ARG 8 15.788 0.239 -20.401 87 HE ARG 8 HE ARG 8 17.335 1.870 -19.809 88 HH11 ARG 8 HH21 ARG 8 18.578 -0.192 -22.294 89 HH12 ARG 8 HH22 ARG 8 19.988 0.772 -22.580 90 HH21 ARG 8 HH11 ARG 8 19.183 3.138 -20.177 91 HH22 ARG 8 HH12 ARG 8 20.331 2.657 -21.381 92 H LEU 9 HN LEU 9 17.897 -3.792 -16.423 93 HA LEU 9 HA LEU 9 18.476 -5.791 -18.506 94 HB2 LEU 9 HB2 LEU 9 18.795 -5.679 -15.595 95 HB3 LEU 9 HB1 LEU 9 18.051 -7.175 -16.158 96 HG LEU 9 HG LEU 9 19.901 -7.495 -17.765 97 HD11 LEU 9 HD11 LEU 9 21.944 -5.888 -17.110 98 HD12 LEU 9 HD12 LEU 9 20.619 -4.783 -16.754 99 HD13 LEU 9 HD13 LEU 9 20.791 -5.461 -18.374 100 HD21 LEU 9 HD21 LEU 9 21.329 -6.934 -15.207 101 HD22 LEU 9 HD22 LEU 9 21.324 -8.397 -16.192 102 HD23 LEU 9 HD23 LEU 9 19.959 -8.041 -15.133 103 H SER 10 HN SER 10 16.810 -6.553 -19.587 104 HA SER 10 HA SER 10 14.259 -6.239 -19.707 105 HB2 SER 10 HB2 SER 10 15.801 -8.750 -19.813 106 HB3 SER 10 HB1 SER 10 14.056 -8.934 -19.664 107 HG SER 10 HG SER 10 14.597 -8.756 -21.835 108 H HIS 11 HN HIS 11 14.878 -9.084 -17.719 109 HA HIS 11 HA HIS 11 12.696 -8.250 -15.932 110 HB2 HIS 11 HB2 HIS 11 12.205 -10.404 -16.683 111 HB3 HIS 11 HB1 HIS 11 13.898 -10.902 -16.666 112 HD2 HIS 11 HD2 HIS 11 10.948 -10.394 -14.086 113 HE1 HIS 11 HE1 HIS 11 14.093 -12.429 -12.140 114 HE2 HIS 11 HE2 HIS 11 11.699 -11.615 -11.904 115 H LYS 12 HN LYS 12 13.813 -6.809 -14.648 116 HA LYS 12 HA LYS 12 16.092 -6.501 -13.482 117 HB2 LYS 12 HB2 LYS 12 13.421 -6.225 -12.496 118 HB3 LYS 12 HB1 LYS 12 14.470 -6.744 -11.176 119 HG2 LYS 12 HG2 LYS 12 16.051 -4.923 -11.718 120 HG3 LYS 12 HG1 LYS 12 14.992 -4.397 -13.026 121 HD2 LYS 12 HD2 LYS 12 13.400 -4.648 -10.670 122 HD3 LYS 12 HD1 LYS 12 14.839 -3.717 -10.252 123 HE2 LYS 12 HE2 LYS 12 12.973 -3.141 -12.572 124 HE3 LYS 12 HE1 LYS 12 13.060 -2.226 -11.067 125 HZ1 LYS 12 HZ1 LYS 12 14.983 -2.354 -13.280 126 HZ2 LYS 12 HZ2 LYS 12 15.562 -2.062 -11.709 127 HZ3 LYS 12 HZ3 LYS 12 14.429 -1.008 -12.411 128 H GLY 13 HN GLY 13 17.676 -7.585 -12.487 129 HA2 GLY 13 HA2 GLY 13 17.020 -10.097 -11.069 130 HA3 GLY 13 HA1 GLY 13 18.348 -10.030 -12.222 131 HA PRO 14 HA PRO 14 19.460 -7.122 -8.409 132 HB2 PRO 14 HB2 PRO 14 17.885 -8.566 -6.347 133 HB3 PRO 14 HB1 PRO 14 18.140 -6.824 -6.558 134 HG2 PRO 14 HG2 PRO 14 15.810 -8.004 -7.139 135 HG3 PRO 14 HG1 PRO 14 16.424 -6.617 -8.052 136 HD2 PRO 14 HD2 PRO 14 16.336 -9.497 -8.840 137 HD3 PRO 14 HD1 PRO 14 16.199 -8.043 -9.852 138 H MET 15 HN MET 15 21.494 -7.895 -8.228 139 HA MET 15 HA MET 15 21.903 -10.640 -7.251 140 HB2 MET 15 HB2 MET 15 23.376 -8.820 -9.051 141 HB3 MET 15 HB1 MET 15 24.381 -9.781 -7.968 142 HG2 MET 15 HG2 MET 15 23.537 -11.825 -8.813 143 HG3 MET 15 HG1 MET 15 22.153 -11.037 -9.570 144 HE1 MET 15 HE1 MET 15 25.853 -9.433 -9.814 145 HE2 MET 15 HE2 MET 15 26.545 -10.716 -10.803 146 HE3 MET 15 HE3 MET 15 25.861 -11.101 -9.226 147 HA PRO 16 HA PRO 16 23.405 -9.726 -3.209 148 HB2 PRO 16 HB2 PRO 16 26.118 -10.540 -4.188 149 HB3 PRO 16 HB1 PRO 16 25.259 -11.032 -2.717 150 HG2 PRO 16 HG2 PRO 16 25.418 -12.590 -4.909 151 HG3 PRO 16 HG1 PRO 16 24.039 -12.619 -3.798 152 HD2 PRO 16 HD2 PRO 16 24.152 -11.633 -6.561 153 HD3 PRO 16 HD1 PRO 16 22.734 -11.994 -5.555 154 H PHE 17 HN PHE 17 25.513 -8.732 -5.874 155 HA PHE 17 HA PHE 17 27.276 -6.979 -5.226 156 HB2 PHE 17 HB2 PHE 17 25.936 -7.171 -7.462 157 HB3 PHE 17 HB1 PHE 17 25.093 -5.745 -6.857 158 HD1 PHE 17 HD2 PHE 17 26.332 -3.649 -6.392 159 HD2 PHE 17 HD1 PHE 17 28.251 -7.069 -8.144 160 HE1 PHE 17 HE2 PHE 17 28.241 -2.225 -7.082 161 HE2 PHE 17 HE1 PHE 17 30.159 -5.644 -8.835 162 HZ PHE 17 HZ PHE 17 30.154 -3.221 -8.304 Start of MODEL 15 1 H1 LYS 1 HT1 LYS 1 9.389 2.993 -24.210 2 H2 LYS 1 HT2 LYS 1 8.251 2.541 -23.031 3 H3 LYS 1 HT3 LYS 1 9.234 3.905 -22.790 4 HA LYS 1 HA LYS 1 7.911 5.240 -23.958 5 HB2 LYS 1 HB2 LYS 1 8.739 3.736 -25.975 6 HB3 LYS 1 HB1 LYS 1 7.086 3.124 -25.913 7 HG2 LYS 1 HG2 LYS 1 6.374 5.611 -25.883 8 HG3 LYS 1 HG1 LYS 1 8.020 5.947 -26.420 9 HD2 LYS 1 HD2 LYS 1 7.688 4.387 -28.330 10 HD3 LYS 1 HD1 LYS 1 6.018 4.146 -27.814 11 HE2 LYS 1 HE2 LYS 1 5.628 5.866 -29.274 12 HE3 LYS 1 HE1 LYS 1 6.085 6.849 -27.883 13 HZ1 LYS 1 HZ1 LYS 1 8.459 6.161 -29.031 14 HZ2 LYS 1 HZ2 LYS 1 7.677 7.662 -29.177 15 HZ3 LYS 1 HZ3 LYS 1 7.454 6.465 -30.362 16 H PHE 2 HN PHE 2 7.139 3.284 -21.873 17 HA PHE 2 HA PHE 2 4.902 1.937 -21.804 18 HB2 PHE 2 HB2 PHE 2 5.662 2.477 -19.694 19 HB3 PHE 2 HB1 PHE 2 5.733 4.203 -20.043 20 HD1 PHE 2 HD1 PHE 2 3.022 1.635 -20.418 21 HD2 PHE 2 HD2 PHE 2 4.251 5.350 -18.644 22 HE1 PHE 2 HE1 PHE 2 0.758 1.922 -19.449 23 HE2 PHE 2 HE2 PHE 2 1.988 5.636 -17.674 24 HZ PHE 2 HZ PHE 2 0.240 3.922 -18.077 25 H ARG 3 HN ARG 3 3.512 2.255 -23.549 26 HA ARG 3 HA ARG 3 1.966 4.769 -23.582 27 HB2 ARG 3 HB2 ARG 3 1.180 3.771 -25.842 28 HB3 ARG 3 HB1 ARG 3 2.815 4.426 -25.741 29 HG2 ARG 3 HG2 ARG 3 3.796 2.284 -25.623 30 HG3 ARG 3 HG1 ARG 3 2.274 1.514 -25.174 31 HD2 ARG 3 HD2 ARG 3 1.361 1.949 -27.401 32 HD3 ARG 3 HD1 ARG 3 2.829 2.808 -27.858 33 HE ARG 3 HE ARG 3 3.913 0.750 -28.100 34 HH11 ARG 3 HH21 ARG 3 0.817 0.420 -26.588 35 HH12 ARG 3 HH22 ARG 3 0.788 -1.307 -26.710 36 HH21 ARG 3 HH11 ARG 3 3.882 -1.516 -28.261 37 HH22 ARG 3 HH12 ARG 3 2.523 -2.403 -27.658 38 H ARG 4 HN ARG 4 1.844 1.433 -22.889 39 HA ARG 4 HA ARG 4 -0.051 0.818 -21.371 40 HB2 ARG 4 HB2 ARG 4 -1.725 2.377 -22.169 41 HB3 ARG 4 HB1 ARG 4 -1.625 1.721 -23.805 42 HG2 ARG 4 HG2 ARG 4 -3.618 0.929 -22.486 43 HG3 ARG 4 HG1 ARG 4 -2.601 -0.373 -23.093 44 HD2 ARG 4 HD2 ARG 4 -3.383 -0.483 -20.622 45 HD3 ARG 4 HD1 ARG 4 -1.688 -0.813 -20.967 46 HE ARG 4 HE ARG 4 -2.102 1.962 -20.423 47 HH11 ARG 4 HH21 ARG 4 -1.898 -1.178 -18.982 48 HH12 ARG 4 HH22 ARG 4 -1.325 -0.593 -17.456 49 HH21 ARG 4 HH11 ARG 4 -1.346 2.737 -18.424 50 HH22 ARG 4 HH12 ARG 4 -1.012 1.623 -17.140 51 H GLN 5 HN GLN 5 0.370 -1.234 -21.257 52 HA GLN 5 HA GLN 5 -0.503 -3.384 -22.409 53 HB2 GLN 5 HB2 GLN 5 1.387 -2.185 -24.418 54 HB3 GLN 5 HB1 GLN 5 1.370 -3.927 -24.217 55 HG2 GLN 5 HG2 GLN 5 -1.309 -2.679 -24.441 56 HG3 GLN 5 HG1 GLN 5 -0.315 -2.620 -25.893 57 HE21 GLN 5 HE21 GLN 5 -1.058 -5.050 -23.317 58 HE22 GLN 5 HE22 GLN 5 -1.257 -6.339 -24.402 59 H ARG 6 HN ARG 6 1.182 -5.257 -22.711 60 HA ARG 6 HA ARG 6 2.236 -6.239 -20.581 61 HB2 ARG 6 HB2 ARG 6 3.416 -6.084 -23.295 62 HB3 ARG 6 HB1 ARG 6 4.468 -6.676 -22.009 63 HG2 ARG 6 HG2 ARG 6 3.232 -8.528 -23.087 64 HG3 ARG 6 HG1 ARG 6 2.785 -8.362 -21.390 65 HD2 ARG 6 HD2 ARG 6 0.693 -7.461 -21.892 66 HD3 ARG 6 HD1 ARG 6 1.205 -6.900 -23.481 67 HE ARG 6 HE ARG 6 0.165 -9.511 -22.838 68 HH11 ARG 6 HH21 ARG 6 2.217 -7.664 -24.925 69 HH12 ARG 6 HH22 ARG 6 2.088 -8.766 -26.256 70 HH21 ARG 6 HH11 ARG 6 -0.008 -10.960 -24.578 71 HH22 ARG 6 HH12 ARG 6 0.827 -10.632 -26.059 72 HA PRO 7 HA PRO 7 4.920 -2.738 -19.291 73 HB2 PRO 7 HB2 PRO 7 4.007 -2.479 -16.759 74 HB3 PRO 7 HB1 PRO 7 3.150 -1.778 -18.146 75 HG2 PRO 7 HG2 PRO 7 2.509 -4.181 -16.544 76 HG3 PRO 7 HG1 PRO 7 1.429 -3.048 -17.371 77 HD2 PRO 7 HD2 PRO 7 2.225 -5.590 -18.325 78 HD3 PRO 7 HD1 PRO 7 1.394 -4.330 -19.259 79 H ARG 8 HN ARG 8 6.919 -3.557 -19.039 80 HA ARG 8 HA ARG 8 8.048 -5.751 -18.236 81 HB2 ARG 8 HB2 ARG 8 8.867 -3.070 -17.105 82 HB3 ARG 8 HB1 ARG 8 9.886 -4.510 -17.139 83 HG2 ARG 8 HG2 ARG 8 9.728 -4.583 -19.593 84 HG3 ARG 8 HG1 ARG 8 8.684 -3.161 -19.575 85 HD2 ARG 8 HD2 ARG 8 10.412 -1.727 -19.105 86 HD3 ARG 8 HD1 ARG 8 11.283 -2.921 -18.148 87 HE ARG 8 HE ARG 8 11.611 -2.420 -20.957 88 HH11 ARG 8 HH21 ARG 8 11.700 -4.820 -18.466 89 HH12 ARG 8 HH22 ARG 8 12.824 -5.841 -19.300 90 HH21 ARG 8 HH11 ARG 8 13.085 -3.755 -22.056 91 HH22 ARG 8 HH12 ARG 8 13.608 -5.238 -21.332 92 H LEU 9 HN LEU 9 8.254 -7.118 -16.546 93 HA LEU 9 HA LEU 9 6.821 -6.424 -14.072 94 HB2 LEU 9 HB2 LEU 9 7.256 -8.893 -15.606 95 HB3 LEU 9 HB1 LEU 9 7.475 -9.089 -13.869 96 HG LEU 9 HG LEU 9 5.113 -9.473 -14.650 97 HD11 LEU 9 HD11 LEU 9 4.545 -7.203 -13.007 98 HD12 LEU 9 HD12 LEU 9 6.053 -7.920 -12.444 99 HD13 LEU 9 HD13 LEU 9 4.593 -8.903 -12.541 100 HD21 LEU 9 HD21 LEU 9 3.953 -7.903 -15.820 101 HD22 LEU 9 HD22 LEU 9 5.549 -7.261 -16.209 102 HD23 LEU 9 HD23 LEU 9 4.621 -6.570 -14.878 103 H SER 10 HN SER 10 9.778 -6.000 -15.126 104 HA SER 10 HA SER 10 11.858 -7.023 -14.015 105 HB2 SER 10 HB2 SER 10 11.571 -4.586 -14.787 106 HB3 SER 10 HB1 SER 10 11.291 -4.220 -13.088 107 HG SER 10 HG SER 10 13.315 -5.313 -12.679 108 H HIS 11 HN HIS 11 12.405 -8.082 -12.223 109 HA HIS 11 HA HIS 11 10.928 -7.531 -9.737 110 HB2 HIS 11 HB2 HIS 11 11.358 -9.905 -10.921 111 HB3 HIS 11 HB1 HIS 11 12.805 -9.825 -9.917 112 HD2 HIS 11 HD2 HIS 11 9.819 -11.612 -9.321 113 HE1 HIS 11 HE1 HIS 11 10.020 -9.332 -5.774 114 HE2 HIS 11 HE2 HIS 11 8.944 -11.352 -6.874 115 H LYS 12 HN LYS 12 12.960 -5.732 -10.626 116 HA LYS 12 HA LYS 12 15.457 -5.611 -9.995 117 HB2 LYS 12 HB2 LYS 12 13.801 -3.654 -10.100 118 HB3 LYS 12 HB1 LYS 12 13.710 -3.803 -8.345 119 HG2 LYS 12 HG2 LYS 12 16.230 -3.651 -8.286 120 HG3 LYS 12 HG1 LYS 12 16.184 -3.266 -10.007 121 HD2 LYS 12 HD2 LYS 12 14.748 -1.315 -9.538 122 HD3 LYS 12 HD1 LYS 12 14.793 -1.696 -7.816 123 HE2 LYS 12 HE2 LYS 12 17.374 -1.589 -8.078 124 HE3 LYS 12 HE1 LYS 12 17.037 -0.741 -9.587 125 HZ1 LYS 12 HZ1 LYS 12 15.579 0.761 -8.230 126 HZ2 LYS 12 HZ2 LYS 12 17.246 0.899 -7.934 127 HZ3 LYS 12 HZ3 LYS 12 16.253 0.053 -6.844 128 H GLY 13 HN GLY 13 16.478 -7.104 -8.731 129 HA2 GLY 13 HA2 GLY 13 16.708 -6.651 -5.955 130 HA3 GLY 13 HA1 GLY 13 15.650 -8.033 -6.219 131 HA PRO 14 HA PRO 14 18.837 -10.906 -7.193 132 HB2 PRO 14 HB2 PRO 14 18.560 -10.642 -10.149 133 HB3 PRO 14 HB1 PRO 14 18.450 -12.088 -9.128 134 HG2 PRO 14 HG2 PRO 14 16.284 -10.955 -10.200 135 HG3 PRO 14 HG1 PRO 14 16.253 -11.714 -8.599 136 HD2 PRO 14 HD2 PRO 14 16.247 -8.811 -9.307 137 HD3 PRO 14 HD1 PRO 14 15.500 -9.638 -7.922 138 H MET 15 HN MET 15 20.692 -9.938 -6.560 139 HA MET 15 HA MET 15 22.944 -9.610 -7.787 140 HB2 MET 15 HB2 MET 15 23.183 -7.221 -8.559 141 HB3 MET 15 HB1 MET 15 22.188 -8.212 -9.612 142 HG2 MET 15 HG2 MET 15 20.492 -6.736 -9.334 143 HG3 MET 15 HG1 MET 15 20.479 -7.100 -7.608 144 HE1 MET 15 HE1 MET 15 20.966 -4.638 -10.292 145 HE2 MET 15 HE2 MET 15 22.623 -5.239 -10.316 146 HE3 MET 15 HE3 MET 15 22.303 -3.577 -9.824 147 HA PRO 16 HA PRO 16 22.730 -7.698 -3.598 148 HB2 PRO 16 HB2 PRO 16 23.749 -9.769 -2.177 149 HB3 PRO 16 HB1 PRO 16 22.034 -9.672 -2.617 150 HG2 PRO 16 HG2 PRO 16 24.192 -11.333 -3.779 151 HG3 PRO 16 HG1 PRO 16 22.468 -11.686 -3.588 152 HD2 PRO 16 HD2 PRO 16 23.717 -10.840 -5.963 153 HD3 PRO 16 HD1 PRO 16 21.969 -10.841 -5.651 154 H PHE 17 HN PHE 17 24.755 -7.607 -5.767 155 HA PHE 17 HA PHE 17 27.282 -8.053 -5.630 156 HB2 PHE 17 HB2 PHE 17 25.896 -5.459 -5.882 157 HB3 PHE 17 HB1 PHE 17 27.630 -5.374 -5.570 158 HD1 PHE 17 HD1 PHE 17 29.185 -6.815 -7.040 159 HD2 PHE 17 HD2 PHE 17 25.095 -5.965 -8.039 160 HE1 PHE 17 HE1 PHE 17 29.642 -7.396 -9.407 161 HE2 PHE 17 HE2 PHE 17 25.552 -6.547 -10.406 162 HZ PHE 17 HZ PHE 17 27.826 -7.263 -11.090 Start of MODEL 16 1 H1 LYS 1 HT1 LYS 1 24.425 13.447 -3.196 2 H2 LYS 1 HT2 LYS 1 23.890 13.888 -4.747 3 H3 LYS 1 HT3 LYS 1 24.907 14.928 -3.869 4 HA LYS 1 HA LYS 1 25.875 13.432 -5.747 5 HB2 LYS 1 HB2 LYS 1 28.000 13.269 -4.352 6 HB3 LYS 1 HB1 LYS 1 27.285 14.878 -4.452 7 HG2 LYS 1 HG2 LYS 1 26.660 14.889 -2.248 8 HG3 LYS 1 HG1 LYS 1 26.331 13.155 -2.228 9 HD2 LYS 1 HD2 LYS 1 28.309 13.732 -0.844 10 HD3 LYS 1 HD1 LYS 1 28.737 12.675 -2.190 11 HE2 LYS 1 HE2 LYS 1 29.819 14.370 -3.357 12 HE3 LYS 1 HE1 LYS 1 28.884 15.645 -2.576 13 HZ1 LYS 1 HZ1 LYS 1 30.477 15.866 -1.078 14 HZ2 LYS 1 HZ2 LYS 1 31.394 14.663 -1.853 15 HZ3 LYS 1 HZ3 LYS 1 30.311 14.243 -0.613 16 H PHE 2 HN PHE 2 23.909 11.936 -3.837 17 HA PHE 2 HA PHE 2 24.596 9.763 -2.562 18 HB2 PHE 2 HB2 PHE 2 22.471 10.360 -4.334 19 HB3 PHE 2 HB1 PHE 2 23.004 8.717 -4.694 20 HD1 PHE 2 HD1 PHE 2 23.126 7.013 -2.859 21 HD2 PHE 2 HD2 PHE 2 21.371 10.889 -2.271 22 HE1 PHE 2 HE1 PHE 2 22.010 6.195 -0.802 23 HE2 PHE 2 HE2 PHE 2 20.256 10.071 -0.213 24 HZ PHE 2 HZ PHE 2 20.575 7.724 0.522 25 H ARG 3 HN ARG 3 26.049 8.190 -2.668 26 HA ARG 3 HA ARG 3 27.247 7.531 -5.281 27 HB2 ARG 3 HB2 ARG 3 28.649 6.411 -3.004 28 HB3 ARG 3 HB1 ARG 3 29.238 7.491 -4.261 29 HG2 ARG 3 HG2 ARG 3 29.473 8.664 -2.183 30 HG3 ARG 3 HG1 ARG 3 28.113 9.396 -3.029 31 HD2 ARG 3 HD2 ARG 3 28.148 8.149 -0.443 32 HD3 ARG 3 HD1 ARG 3 26.831 8.988 -1.238 33 HE ARG 3 HE ARG 3 26.072 6.901 -2.131 34 HH11 ARG 3 HH21 ARG 3 28.781 6.636 0.011 35 HH12 ARG 3 HH22 ARG 3 28.531 4.955 0.325 36 HH21 ARG 3 HH11 ARG 3 25.742 4.704 -1.714 37 HH22 ARG 3 HH12 ARG 3 26.816 3.859 -0.650 38 H ARG 4 HN ARG 4 24.705 6.488 -4.050 39 HA ARG 4 HA ARG 4 24.443 4.122 -2.977 40 HB2 ARG 4 HB2 ARG 4 22.644 5.205 -4.265 41 HB3 ARG 4 HB1 ARG 4 23.392 4.654 -5.762 42 HG2 ARG 4 HG2 ARG 4 22.478 2.607 -5.548 43 HG3 ARG 4 HG1 ARG 4 23.092 2.448 -3.902 44 HD2 ARG 4 HD2 ARG 4 20.656 2.335 -3.871 45 HD3 ARG 4 HD1 ARG 4 21.184 3.818 -3.084 46 HE ARG 4 HE ARG 4 20.099 5.000 -4.754 47 HH11 ARG 4 HH21 ARG 4 20.753 1.759 -5.776 48 HH12 ARG 4 HH22 ARG 4 19.875 1.904 -7.262 49 HH21 ARG 4 HH11 ARG 4 18.940 5.195 -6.698 50 HH22 ARG 4 HH12 ARG 4 18.848 3.849 -7.784 51 H GLN 5 HN GLN 5 26.025 2.630 -2.859 52 HA GLN 5 HA GLN 5 28.002 1.697 -4.235 53 HB2 GLN 5 HB2 GLN 5 26.825 -0.739 -3.935 54 HB3 GLN 5 HB1 GLN 5 27.605 0.158 -2.630 55 HG2 GLN 5 HG2 GLN 5 25.540 1.019 -1.839 56 HG3 GLN 5 HG1 GLN 5 24.696 0.575 -3.321 57 HE21 GLN 5 HE21 GLN 5 23.755 -1.502 -3.410 58 HE22 GLN 5 HE22 GLN 5 23.946 -2.678 -2.201 59 H ARG 6 HN ARG 6 24.758 0.541 -5.179 60 HA ARG 6 HA ARG 6 25.817 -0.089 -7.853 61 HB2 ARG 6 HB2 ARG 6 24.025 -1.422 -6.078 62 HB3 ARG 6 HB1 ARG 6 23.140 -0.991 -7.541 63 HG2 ARG 6 HG2 ARG 6 25.817 -2.417 -7.502 64 HG3 ARG 6 HG1 ARG 6 24.259 -3.212 -7.726 65 HD2 ARG 6 HD2 ARG 6 24.360 -2.754 -9.923 66 HD3 ARG 6 HD1 ARG 6 24.352 -1.033 -9.549 67 HE ARG 6 HE ARG 6 26.575 -1.016 -10.165 68 HH11 ARG 6 HH21 ARG 6 25.675 -4.151 -9.009 69 HH12 ARG 6 HH22 ARG 6 27.239 -4.848 -9.266 70 HH21 ARG 6 HH11 ARG 6 28.631 -1.921 -10.501 71 HH22 ARG 6 HH12 ARG 6 28.914 -3.586 -10.112 72 HA PRO 7 HA PRO 7 23.755 3.899 -8.868 73 HB2 PRO 7 HB2 PRO 7 24.400 2.863 -11.599 74 HB3 PRO 7 HB1 PRO 7 24.645 4.484 -10.919 75 HG2 PRO 7 HG2 PRO 7 26.670 2.785 -11.219 76 HG3 PRO 7 HG1 PRO 7 26.576 3.886 -9.834 77 HD2 PRO 7 HD2 PRO 7 26.129 0.941 -9.927 78 HD3 PRO 7 HD1 PRO 7 26.712 1.955 -8.588 79 H ARG 8 HN ARG 8 22.094 4.381 -10.752 80 HA ARG 8 HA ARG 8 19.655 3.592 -10.380 81 HB2 ARG 8 HB2 ARG 8 20.684 3.403 -13.209 82 HB3 ARG 8 HB1 ARG 8 19.083 3.906 -12.670 83 HG2 ARG 8 HG2 ARG 8 21.692 5.380 -12.202 84 HG3 ARG 8 HG1 ARG 8 20.367 5.889 -13.249 85 HD2 ARG 8 HD2 ARG 8 18.926 5.708 -11.070 86 HD3 ARG 8 HD1 ARG 8 20.479 5.816 -10.247 87 HE ARG 8 HE ARG 8 19.097 7.957 -11.566 88 HH11 ARG 8 HH21 ARG 8 22.205 6.636 -10.809 89 HH12 ARG 8 HH22 ARG 8 23.012 8.169 -10.822 90 HH21 ARG 8 HH11 ARG 8 20.147 9.969 -11.576 91 HH22 ARG 8 HH12 ARG 8 21.846 10.056 -11.257 92 H LEU 9 HN LEU 9 21.442 1.652 -12.769 93 HA LEU 9 HA LEU 9 20.056 -0.435 -13.407 94 HB2 LEU 9 HB2 LEU 9 22.752 -0.700 -12.068 95 HB3 LEU 9 HB1 LEU 9 21.987 -1.961 -13.033 96 HG LEU 9 HG LEU 9 21.896 0.501 -14.504 97 HD11 LEU 9 HD11 LEU 9 23.799 1.243 -13.185 98 HD12 LEU 9 HD12 LEU 9 24.366 0.797 -14.794 99 HD13 LEU 9 HD13 LEU 9 24.619 -0.298 -13.435 100 HD21 LEU 9 HD21 LEU 9 23.081 -0.848 -16.164 101 HD22 LEU 9 HD22 LEU 9 21.850 -1.842 -15.385 102 HD23 LEU 9 HD23 LEU 9 23.543 -2.015 -14.925 103 H SER 10 HN SER 10 18.459 -1.516 -12.445 104 HA SER 10 HA SER 10 18.713 -2.225 -9.594 105 HB2 SER 10 HB2 SER 10 16.683 -0.958 -10.359 106 HB3 SER 10 HB1 SER 10 16.251 -2.349 -11.349 107 HG SER 10 HG SER 10 16.596 -2.269 -8.529 108 H HIS 11 HN HIS 11 17.048 -3.701 -12.353 109 HA HIS 11 HA HIS 11 17.517 -5.773 -13.390 110 HB2 HIS 11 HB2 HIS 11 19.705 -5.830 -11.988 111 HB3 HIS 11 HB1 HIS 11 18.768 -6.839 -10.884 112 HD2 HIS 11 HD2 HIS 11 17.258 -8.014 -13.968 113 HE1 HIS 11 HE1 HIS 11 20.954 -10.051 -13.980 114 HE2 HIS 11 HE2 HIS 11 18.632 -9.973 -15.005 115 H LYS 12 HN LYS 12 15.805 -4.754 -10.844 116 HA LYS 12 HA LYS 12 13.599 -5.417 -10.341 117 HB2 LYS 12 HB2 LYS 12 14.395 -8.299 -10.788 118 HB3 LYS 12 HB1 LYS 12 12.786 -7.639 -10.559 119 HG2 LYS 12 HG2 LYS 12 14.001 -6.234 -12.738 120 HG3 LYS 12 HG1 LYS 12 14.173 -7.967 -13.024 121 HD2 LYS 12 HD2 LYS 12 11.765 -8.282 -12.638 122 HD3 LYS 12 HD1 LYS 12 11.583 -6.555 -12.323 123 HE2 LYS 12 HE2 LYS 12 12.971 -6.923 -14.818 124 HE3 LYS 12 HE1 LYS 12 11.482 -7.869 -14.833 125 HZ1 LYS 12 HZ1 LYS 12 10.605 -5.614 -13.754 126 HZ2 LYS 12 HZ2 LYS 12 10.604 -5.899 -15.428 127 HZ3 LYS 12 HZ3 LYS 12 11.851 -4.989 -14.720 128 H GLY 13 HN GLY 13 16.276 -7.546 -9.351 129 HA2 GLY 13 HA2 GLY 13 16.212 -6.709 -6.649 130 HA3 GLY 13 HA1 GLY 13 15.335 -8.227 -6.809 131 HA PRO 14 HA PRO 14 18.862 -10.833 -7.110 132 HB2 PRO 14 HB2 PRO 14 18.842 -10.928 -10.091 133 HB3 PRO 14 HB1 PRO 14 18.819 -12.260 -8.919 134 HG2 PRO 14 HG2 PRO 14 16.634 -11.544 -10.269 135 HG3 PRO 14 HG1 PRO 14 16.555 -12.115 -8.595 136 HD2 PRO 14 HD2 PRO 14 16.242 -9.344 -9.653 137 HD3 PRO 14 HD1 PRO 14 15.511 -10.095 -8.216 138 H MET 15 HN MET 15 20.744 -9.966 -6.577 139 HA MET 15 HA MET 15 22.950 -9.437 -7.822 140 HB2 MET 15 HB2 MET 15 23.045 -6.992 -8.437 141 HB3 MET 15 HB1 MET 15 22.085 -7.968 -9.536 142 HG2 MET 15 HG2 MET 15 20.313 -6.614 -9.134 143 HG3 MET 15 HG1 MET 15 20.360 -7.084 -7.434 144 HE1 MET 15 HE1 MET 15 22.166 -3.625 -9.646 145 HE2 MET 15 HE2 MET 15 21.977 -5.303 -10.146 146 HE3 MET 15 HE3 MET 15 23.416 -4.814 -9.255 147 HA PRO 16 HA PRO 16 22.743 -7.817 -3.515 148 HB2 PRO 16 HB2 PRO 16 23.905 -9.920 -2.261 149 HB3 PRO 16 HB1 PRO 16 22.174 -9.880 -2.646 150 HG2 PRO 16 HG2 PRO 16 24.368 -11.365 -3.961 151 HG3 PRO 16 HG1 PRO 16 22.662 -11.798 -3.767 152 HD2 PRO 16 HD2 PRO 16 23.842 -10.737 -6.098 153 HD3 PRO 16 HD1 PRO 16 22.101 -10.854 -5.770 154 H PHE 17 HN PHE 17 24.904 -8.085 -5.829 155 HA PHE 17 HA PHE 17 27.425 -8.377 -5.428 156 HB2 PHE 17 HB2 PHE 17 25.960 -6.114 -6.518 157 HB3 PHE 17 HB1 PHE 17 27.557 -5.654 -5.925 158 HD1 PHE 17 HD2 PHE 17 29.574 -7.046 -6.668 159 HD2 PHE 17 HD1 PHE 17 25.720 -7.303 -8.548 160 HE1 PHE 17 HE2 PHE 17 30.618 -8.081 -8.667 161 HE2 PHE 17 HE1 PHE 17 26.763 -8.337 -10.546 162 HZ PHE 17 HZ PHE 17 29.212 -8.726 -10.606 Start of MODEL 17 1 H1 LYS 1 HT1 LYS 1 19.766 16.378 -14.070 2 H2 LYS 1 HT2 LYS 1 20.866 15.235 -14.679 3 H3 LYS 1 HT3 LYS 1 20.915 16.842 -15.229 4 HA LYS 1 HA LYS 1 22.026 17.594 -13.438 5 HB2 LYS 1 HB2 LYS 1 20.410 17.298 -11.761 6 HB3 LYS 1 HB1 LYS 1 20.361 15.550 -11.984 7 HG2 LYS 1 HG2 LYS 1 22.370 15.214 -10.829 8 HG3 LYS 1 HG1 LYS 1 22.903 16.877 -11.079 9 HD2 LYS 1 HD2 LYS 1 21.230 17.702 -9.519 10 HD3 LYS 1 HD1 LYS 1 20.545 16.086 -9.347 11 HE2 LYS 1 HE2 LYS 1 22.256 15.351 -8.003 12 HE3 LYS 1 HE1 LYS 1 23.457 16.371 -8.797 13 HZ1 LYS 1 HZ1 LYS 1 22.690 16.957 -6.427 14 HZ2 LYS 1 HZ2 LYS 1 21.307 17.583 -7.189 15 HZ3 LYS 1 HZ3 LYS 1 22.843 18.203 -7.567 16 H PHE 2 HN PHE 2 24.149 17.176 -13.083 17 HA PHE 2 HA PHE 2 25.132 14.519 -13.854 18 HB2 PHE 2 HB2 PHE 2 25.982 17.014 -14.568 19 HB3 PHE 2 HB1 PHE 2 27.084 16.642 -13.243 20 HD1 PHE 2 HD2 PHE 2 27.424 13.748 -13.425 21 HD2 PHE 2 HD1 PHE 2 27.173 16.672 -16.562 22 HE1 PHE 2 HE2 PHE 2 28.723 12.257 -14.919 23 HE2 PHE 2 HE1 PHE 2 28.472 15.180 -18.056 24 HZ PHE 2 HZ PHE 2 29.247 12.972 -17.235 25 H ARG 3 HN ARG 3 25.561 13.097 -12.309 26 HA ARG 3 HA ARG 3 26.233 14.074 -9.608 27 HB2 ARG 3 HB2 ARG 3 24.368 12.187 -10.434 28 HB3 ARG 3 HB1 ARG 3 25.718 11.202 -9.880 29 HG2 ARG 3 HG2 ARG 3 24.512 13.459 -8.244 30 HG3 ARG 3 HG1 ARG 3 24.044 11.768 -8.083 31 HD2 ARG 3 HD2 ARG 3 26.933 12.606 -7.874 32 HD3 ARG 3 HD1 ARG 3 25.862 12.650 -6.477 33 HE ARG 3 HE ARG 3 25.891 10.128 -7.925 34 HH11 ARG 3 HH21 ARG 3 27.213 12.071 -5.385 35 HH12 ARG 3 HH22 ARG 3 27.780 10.720 -4.461 36 HH21 ARG 3 HH11 ARG 3 26.625 8.354 -6.717 37 HH22 ARG 3 HH12 ARG 3 27.448 8.615 -5.215 38 H ARG 4 HN ARG 4 26.959 11.108 -11.412 39 HA ARG 4 HA ARG 4 29.124 10.489 -12.247 40 HB2 ARG 4 HB2 ARG 4 30.146 12.645 -11.373 41 HB3 ARG 4 HB1 ARG 4 30.352 11.808 -9.829 42 HG2 ARG 4 HG2 ARG 4 32.369 11.272 -10.797 43 HG3 ARG 4 HG1 ARG 4 31.405 9.939 -11.431 44 HD2 ARG 4 HD2 ARG 4 32.368 10.733 -13.385 45 HD3 ARG 4 HD1 ARG 4 30.866 11.654 -13.365 46 HE ARG 4 HE ARG 4 32.148 13.563 -13.124 47 HH11 ARG 4 HH21 ARG 4 33.904 10.778 -12.059 48 HH12 ARG 4 HH22 ARG 4 35.362 11.652 -11.725 49 HH21 ARG 4 HH11 ARG 4 34.054 14.718 -12.683 50 HH22 ARG 4 HH12 ARG 4 35.447 13.883 -12.078 51 H GLN 5 HN GLN 5 28.612 8.419 -11.893 52 HA GLN 5 HA GLN 5 29.269 6.369 -10.916 53 HB2 GLN 5 HB2 GLN 5 29.976 6.094 -8.754 54 HB3 GLN 5 HB1 GLN 5 30.460 7.757 -9.029 55 HG2 GLN 5 HG2 GLN 5 27.969 8.216 -8.090 56 HG3 GLN 5 HG1 GLN 5 28.261 6.656 -7.330 57 HE21 GLN 5 HE21 GLN 5 30.519 9.399 -7.970 58 HE22 GLN 5 HE22 GLN 5 30.978 9.575 -6.345 59 H ARG 6 HN ARG 6 26.662 8.230 -10.940 60 HA ARG 6 HA ARG 6 24.594 7.760 -9.481 61 HB2 ARG 6 HB2 ARG 6 24.471 6.726 -12.311 62 HB3 ARG 6 HB1 ARG 6 23.161 7.432 -11.365 63 HG2 ARG 6 HG2 ARG 6 23.733 9.431 -12.235 64 HG3 ARG 6 HG1 ARG 6 25.213 9.341 -11.279 65 HD2 ARG 6 HD2 ARG 6 25.842 9.696 -13.586 66 HD3 ARG 6 HD1 ARG 6 26.263 8.040 -13.156 67 HE ARG 6 HE ARG 6 24.690 7.304 -14.697 68 HH11 ARG 6 HH21 ARG 6 24.195 10.637 -13.907 69 HH12 ARG 6 HH22 ARG 6 22.945 10.873 -15.083 70 HH21 ARG 6 HH11 ARG 6 23.044 7.603 -16.235 71 HH22 ARG 6 HH12 ARG 6 22.294 9.156 -16.401 72 HA PRO 7 HA PRO 7 25.378 3.272 -8.581 73 HB2 PRO 7 HB2 PRO 7 23.843 4.020 -6.153 74 HB3 PRO 7 HB1 PRO 7 25.391 3.167 -6.291 75 HG2 PRO 7 HG2 PRO 7 25.246 5.692 -5.438 76 HG3 PRO 7 HG1 PRO 7 26.604 5.107 -6.415 77 HD2 PRO 7 HD2 PRO 7 24.280 6.808 -7.244 78 HD3 PRO 7 HD1 PRO 7 25.972 6.869 -7.785 79 H ARG 8 HN ARG 8 23.996 2.361 -10.052 80 HA ARG 8 HA ARG 8 21.539 2.574 -10.866 81 HB2 ARG 8 HB2 ARG 8 22.419 -0.074 -9.707 82 HB3 ARG 8 HB1 ARG 8 21.276 0.186 -11.026 83 HG2 ARG 8 HG2 ARG 8 23.553 1.594 -11.814 84 HG3 ARG 8 HG1 ARG 8 24.188 0.111 -11.101 85 HD2 ARG 8 HD2 ARG 8 22.147 0.342 -13.326 86 HD3 ARG 8 HD1 ARG 8 23.777 -0.316 -13.442 87 HE ARG 8 HE ARG 8 22.341 -1.766 -11.488 88 HH11 ARG 8 HH21 ARG 8 22.455 -1.177 -14.896 89 HH12 ARG 8 HH22 ARG 8 21.823 -2.731 -15.325 90 HH21 ARG 8 HH11 ARG 8 21.511 -3.806 -12.043 91 HH22 ARG 8 HH12 ARG 8 21.288 -4.220 -13.711 92 H LEU 9 HN LEU 9 20.320 3.820 -9.364 93 HA LEU 9 HA LEU 9 19.494 3.734 -6.921 94 HB2 LEU 9 HB2 LEU 9 17.845 3.813 -9.394 95 HB3 LEU 9 HB1 LEU 9 16.998 3.666 -7.853 96 HG LEU 9 HG LEU 9 18.173 5.655 -7.001 97 HD11 LEU 9 HD11 LEU 9 19.491 5.542 -9.721 98 HD12 LEU 9 HD12 LEU 9 20.271 5.575 -8.139 99 HD13 LEU 9 HD13 LEU 9 19.459 7.016 -8.752 100 HD21 LEU 9 HD21 LEU 9 16.998 6.211 -9.740 101 HD22 LEU 9 HD22 LEU 9 17.030 7.303 -8.355 102 HD23 LEU 9 HD23 LEU 9 16.026 5.854 -8.312 103 H SER 10 HN SER 10 19.582 2.085 -5.553 104 HA SER 10 HA SER 10 19.459 -0.477 -5.492 105 HB2 SER 10 HB2 SER 10 17.581 1.208 -3.838 106 HB3 SER 10 HB1 SER 10 17.942 -0.483 -3.504 107 HG SER 10 HG SER 10 19.294 1.565 -2.694 108 H HIS 11 HN HIS 11 18.584 -1.678 -7.123 109 HA HIS 11 HA HIS 11 15.683 -1.499 -7.592 110 HB2 HIS 11 HB2 HIS 11 16.242 -3.013 -9.557 111 HB3 HIS 11 HB1 HIS 11 16.913 -1.384 -9.633 112 HD2 HIS 11 HD2 HIS 11 18.181 -4.913 -10.028 113 HE1 HIS 11 HE1 HIS 11 21.541 -2.687 -8.773 114 HE2 HIS 11 HE2 HIS 11 20.777 -4.901 -9.755 115 H LYS 12 HN LYS 12 15.847 -2.514 -5.265 116 HA LYS 12 HA LYS 12 16.469 -4.806 -4.269 117 HB2 LYS 12 HB2 LYS 12 13.539 -4.140 -4.602 118 HB3 LYS 12 HB1 LYS 12 14.246 -5.157 -3.346 119 HG2 LYS 12 HG2 LYS 12 15.740 -3.051 -2.868 120 HG3 LYS 12 HG1 LYS 12 14.454 -2.183 -3.706 121 HD2 LYS 12 HD2 LYS 12 12.800 -3.235 -2.147 122 HD3 LYS 12 HD1 LYS 12 14.149 -3.944 -1.257 123 HE2 LYS 12 HE2 LYS 12 14.876 -1.279 -1.471 124 HE3 LYS 12 HE1 LYS 12 13.132 -1.197 -1.216 125 HZ1 LYS 12 HZ1 LYS 12 13.361 -2.582 0.725 126 HZ2 LYS 12 HZ2 LYS 12 14.380 -1.231 0.871 127 HZ3 LYS 12 HZ3 LYS 12 15.028 -2.748 0.463 128 H GLY 13 HN GLY 13 17.215 -6.422 -5.609 129 HA2 GLY 13 HA2 GLY 13 15.473 -8.486 -6.339 130 HA3 GLY 13 HA1 GLY 13 15.801 -7.539 -7.787 131 HA PRO 14 HA PRO 14 18.985 -10.984 -7.275 132 HB2 PRO 14 HB2 PRO 14 18.748 -10.660 -10.235 133 HB3 PRO 14 HB1 PRO 14 18.857 -12.142 -9.267 134 HG2 PRO 14 HG2 PRO 14 16.552 -11.322 -10.335 135 HG3 PRO 14 HG1 PRO 14 16.624 -12.144 -8.767 136 HD2 PRO 14 HD2 PRO 14 16.104 -9.273 -9.358 137 HD3 PRO 14 HD1 PRO 14 15.572 -10.257 -7.978 138 H MET 15 HN MET 15 20.802 -10.005 -6.654 139 HA MET 15 HA MET 15 22.969 -9.296 -7.876 140 HB2 MET 15 HB2 MET 15 21.053 -7.041 -8.429 141 HB3 MET 15 HB1 MET 15 22.749 -6.679 -8.159 142 HG2 MET 15 HG2 MET 15 22.290 -8.918 -10.032 143 HG3 MET 15 HG1 MET 15 21.707 -7.356 -10.599 144 HE1 MET 15 HE1 MET 15 24.160 -5.126 -11.186 145 HE2 MET 15 HE2 MET 15 24.413 -5.144 -9.442 146 HE3 MET 15 HE3 MET 15 22.788 -5.350 -10.090 147 HA PRO 16 HA PRO 16 22.722 -7.951 -3.481 148 HB2 PRO 16 HB2 PRO 16 24.017 -10.056 -2.368 149 HB3 PRO 16 HB1 PRO 16 22.282 -10.093 -2.738 150 HG2 PRO 16 HG2 PRO 16 24.545 -11.365 -4.156 151 HG3 PRO 16 HG1 PRO 16 22.869 -11.906 -3.980 152 HD2 PRO 16 HD2 PRO 16 23.969 -10.635 -6.245 153 HD3 PRO 16 HD1 PRO 16 22.239 -10.879 -5.919 154 H PHE 17 HN PHE 17 25.102 -8.598 -5.765 155 HA PHE 17 HA PHE 17 27.577 -8.627 -5.069 156 HB2 PHE 17 HB2 PHE 17 26.187 -6.621 -6.745 157 HB3 PHE 17 HB1 PHE 17 27.858 -6.260 -6.307 158 HD1 PHE 17 HD1 PHE 17 25.631 -8.607 -8.074 159 HD2 PHE 17 HD2 PHE 17 29.698 -7.669 -7.059 160 HE1 PHE 17 HE1 PHE 17 26.428 -10.229 -9.772 161 HE2 PHE 17 HE2 PHE 17 30.496 -9.291 -8.756 162 HZ PHE 17 HZ PHE 17 28.861 -10.572 -10.113 Start of MODEL 18 1 H1 LYS 1 HT1 LYS 1 16.545 5.833 -8.691 2 H2 LYS 1 HT2 LYS 1 17.207 4.316 -8.307 3 H3 LYS 1 HT3 LYS 1 15.620 4.699 -7.835 4 HA LYS 1 HA LYS 1 15.188 3.419 -9.658 5 HB2 LYS 1 HB2 LYS 1 14.523 5.978 -9.861 6 HB3 LYS 1 HB1 LYS 1 15.674 5.943 -11.198 7 HG2 LYS 1 HG2 LYS 1 13.764 5.315 -12.333 8 HG3 LYS 1 HG1 LYS 1 14.326 3.725 -11.817 9 HD2 LYS 1 HD2 LYS 1 12.880 3.902 -9.797 10 HD3 LYS 1 HD1 LYS 1 12.270 5.444 -10.398 11 HE2 LYS 1 HE2 LYS 1 10.668 3.830 -11.101 12 HE3 LYS 1 HE1 LYS 1 11.632 4.177 -12.537 13 HZ1 LYS 1 HZ1 LYS 1 11.165 1.722 -11.674 14 HZ2 LYS 1 HZ2 LYS 1 12.594 2.041 -10.812 15 HZ3 LYS 1 HZ3 LYS 1 12.580 2.148 -12.508 16 H PHE 2 HN PHE 2 15.974 4.366 -12.361 17 HA PHE 2 HA PHE 2 17.952 4.458 -13.740 18 HB2 PHE 2 HB2 PHE 2 19.485 4.071 -11.773 19 HB3 PHE 2 HB1 PHE 2 19.148 2.344 -11.943 20 HD1 PHE 2 HD2 PHE 2 20.406 5.338 -13.773 21 HD2 PHE 2 HD1 PHE 2 20.249 1.049 -13.592 22 HE1 PHE 2 HE2 PHE 2 22.088 5.200 -15.591 23 HE2 PHE 2 HE1 PHE 2 21.932 0.911 -15.409 24 HZ PHE 2 HZ PHE 2 22.851 2.986 -16.409 25 H ARG 3 HN ARG 3 17.760 3.358 -15.593 26 HA ARG 3 HA ARG 3 16.382 0.749 -15.497 27 HB2 ARG 3 HB2 ARG 3 16.073 3.103 -17.131 28 HB3 ARG 3 HB1 ARG 3 16.445 1.710 -18.145 29 HG2 ARG 3 HG2 ARG 3 14.301 1.726 -16.001 30 HG3 ARG 3 HG1 ARG 3 13.987 2.005 -17.714 31 HD2 ARG 3 HD2 ARG 3 15.590 -0.356 -17.463 32 HD3 ARG 3 HD1 ARG 3 14.226 -0.491 -16.357 33 HE ARG 3 HE ARG 3 13.132 0.391 -18.730 34 HH11 ARG 3 HH21 ARG 3 15.085 -2.264 -17.676 35 HH12 ARG 3 HH22 ARG 3 14.461 -3.370 -18.852 36 HH21 ARG 3 HH11 ARG 3 12.307 -1.056 -20.275 37 HH22 ARG 3 HH12 ARG 3 12.888 -2.687 -20.325 38 H ARG 4 HN ARG 4 18.016 -0.724 -15.330 39 HA ARG 4 HA ARG 4 20.291 -0.542 -17.179 40 HB2 ARG 4 HB2 ARG 4 20.593 -1.029 -14.704 41 HB3 ARG 4 HB1 ARG 4 19.848 -2.598 -15.012 42 HG2 ARG 4 HG2 ARG 4 21.579 -3.136 -16.654 43 HG3 ARG 4 HG1 ARG 4 22.301 -1.539 -16.449 44 HD2 ARG 4 HD2 ARG 4 22.037 -2.674 -13.857 45 HD3 ARG 4 HD1 ARG 4 22.741 -3.912 -14.893 46 HE ARG 4 HE ARG 4 23.999 -1.348 -15.236 47 HH11 ARG 4 HH21 ARG 4 23.814 -4.203 -13.291 48 HH12 ARG 4 HH22 ARG 4 25.436 -4.072 -12.697 49 HH21 ARG 4 HH11 ARG 4 26.127 -1.168 -14.462 50 HH22 ARG 4 HH12 ARG 4 26.746 -2.353 -13.361 51 H GLN 5 HN GLN 5 17.678 -2.712 -16.227 52 HA GLN 5 HA GLN 5 16.561 -3.696 -18.335 53 HB2 GLN 5 HB2 GLN 5 17.879 -5.649 -19.220 54 HB3 GLN 5 HB1 GLN 5 18.539 -4.088 -19.675 55 HG2 GLN 5 HG2 GLN 5 20.507 -4.718 -18.747 56 HG3 GLN 5 HG1 GLN 5 19.712 -4.777 -17.175 57 HE21 GLN 5 HE21 GLN 5 19.192 -6.836 -16.295 58 HE22 GLN 5 HE22 GLN 5 19.604 -8.295 -17.060 59 H ARG 6 HN ARG 6 16.622 -3.736 -15.469 60 HA ARG 6 HA ARG 6 14.992 -5.557 -14.587 61 HB2 ARG 6 HB2 ARG 6 17.513 -7.051 -15.176 62 HB3 ARG 6 HB1 ARG 6 16.661 -7.440 -13.692 63 HG2 ARG 6 HG2 ARG 6 14.775 -8.221 -14.769 64 HG3 ARG 6 HG1 ARG 6 15.031 -7.225 -16.196 65 HD2 ARG 6 HD2 ARG 6 17.124 -9.253 -15.664 66 HD3 ARG 6 HD1 ARG 6 15.543 -9.885 -16.101 67 HE ARG 6 HE ARG 6 17.369 -8.546 -17.855 68 HH11 ARG 6 HH21 ARG 6 14.034 -9.053 -17.087 69 HH12 ARG 6 HH22 ARG 6 13.475 -8.768 -18.702 70 HH21 ARG 6 HH11 ARG 6 16.644 -8.171 -19.976 71 HH22 ARG 6 HH12 ARG 6 14.953 -8.269 -20.338 72 HA PRO 7 HA PRO 7 17.247 -3.345 -11.267 73 HB2 PRO 7 HB2 PRO 7 15.260 -1.627 -10.574 74 HB3 PRO 7 HB1 PRO 7 16.355 -1.318 -11.932 75 HG2 PRO 7 HG2 PRO 7 13.536 -2.186 -11.942 76 HG3 PRO 7 HG1 PRO 7 14.434 -1.235 -13.134 77 HD2 PRO 7 HD2 PRO 7 13.826 -4.003 -13.298 78 HD3 PRO 7 HD1 PRO 7 14.931 -3.099 -14.355 79 H ARG 8 HN ARG 8 15.781 -2.561 -9.044 80 HA ARG 8 HA ARG 8 15.657 -4.410 -7.227 81 HB2 ARG 8 HB2 ARG 8 13.021 -3.051 -7.405 82 HB3 ARG 8 HB1 ARG 8 14.132 -3.187 -6.043 83 HG2 ARG 8 HG2 ARG 8 15.684 -1.611 -7.289 84 HG3 ARG 8 HG1 ARG 8 14.364 -1.339 -8.429 85 HD2 ARG 8 HD2 ARG 8 14.618 -0.492 -5.585 86 HD3 ARG 8 HD1 ARG 8 13.920 0.367 -6.954 87 HE ARG 8 HE ARG 8 12.549 -1.485 -5.189 88 HH11 ARG 8 HH21 ARG 8 12.634 0.102 -8.264 89 HH12 ARG 8 HH22 ARG 8 10.930 -0.038 -8.537 90 HH21 ARG 8 HH11 ARG 8 10.313 -1.669 -5.541 91 HH22 ARG 8 HH12 ARG 8 9.617 -1.041 -6.996 92 H LEU 9 HN LEU 9 12.880 -4.071 -9.422 93 HA LEU 9 HA LEU 9 11.059 -5.835 -8.921 94 HB2 LEU 9 HB2 LEU 9 12.446 -5.210 -11.421 95 HB3 LEU 9 HB1 LEU 9 11.649 -6.782 -11.446 96 HG LEU 9 HG LEU 9 10.179 -4.898 -12.213 97 HD11 LEU 9 HD11 LEU 9 8.512 -6.234 -11.519 98 HD12 LEU 9 HD12 LEU 9 8.645 -5.571 -9.890 99 HD13 LEU 9 HD13 LEU 9 9.600 -6.980 -10.350 100 HD21 LEU 9 HD21 LEU 9 9.720 -3.973 -9.450 101 HD22 LEU 9 HD22 LEU 9 9.813 -3.046 -10.947 102 HD23 LEU 9 HD23 LEU 9 11.291 -3.524 -10.112 103 H SER 10 HN SER 10 11.525 -7.464 -7.475 104 HA SER 10 HA SER 10 13.281 -9.278 -6.976 105 HB2 SER 10 HB2 SER 10 10.901 -10.785 -7.748 106 HB3 SER 10 HB1 SER 10 11.633 -10.561 -6.161 107 HG SER 10 HG SER 10 10.328 -8.942 -5.798 108 H HIS 11 HN HIS 11 11.174 -9.939 -9.761 109 HA HIS 11 HA HIS 11 11.925 -12.080 -10.995 110 HB2 HIS 11 HB2 HIS 11 10.613 -10.363 -12.123 111 HB3 HIS 11 HB1 HIS 11 12.065 -9.397 -12.378 112 HD2 HIS 11 HD2 HIS 11 11.049 -13.138 -13.369 113 HE1 HIS 11 HE1 HIS 11 13.274 -11.395 -16.505 114 HE2 HIS 11 HE2 HIS 11 12.036 -13.484 -15.762 115 H LYS 12 HN LYS 12 13.667 -13.199 -11.509 116 HA LYS 12 HA LYS 12 16.170 -13.108 -10.904 117 HB2 LYS 12 HB2 LYS 12 15.419 -13.501 -13.805 118 HB3 LYS 12 HB1 LYS 12 16.855 -14.134 -13.001 119 HG2 LYS 12 HG2 LYS 12 15.137 -15.198 -11.336 120 HG3 LYS 12 HG1 LYS 12 13.983 -14.946 -12.646 121 HD2 LYS 12 HD2 LYS 12 15.945 -16.054 -14.083 122 HD3 LYS 12 HD1 LYS 12 16.339 -16.776 -12.523 123 HE2 LYS 12 HE2 LYS 12 13.650 -16.909 -13.919 124 HE3 LYS 12 HE1 LYS 12 14.799 -18.236 -13.750 125 HZ1 LYS 12 HZ1 LYS 12 13.582 -18.677 -11.931 126 HZ2 LYS 12 HZ2 LYS 12 12.986 -17.091 -11.796 127 HZ3 LYS 12 HZ3 LYS 12 14.536 -17.472 -11.215 128 H GLY 13 HN GLY 13 17.560 -11.484 -10.620 129 HA2 GLY 13 HA2 GLY 13 18.925 -10.153 -12.593 130 HA3 GLY 13 HA1 GLY 13 17.550 -9.112 -12.237 131 HA PRO 14 HA PRO 14 19.099 -7.377 -8.512 132 HB2 PRO 14 HB2 PRO 14 17.650 -9.340 -6.782 133 HB3 PRO 14 HB1 PRO 14 17.664 -7.567 -6.710 134 HG2 PRO 14 HG2 PRO 14 15.587 -8.903 -7.709 135 HG3 PRO 14 HG1 PRO 14 16.108 -7.349 -8.380 136 HD2 PRO 14 HD2 PRO 14 16.418 -10.085 -9.517 137 HD3 PRO 14 HD1 PRO 14 16.287 -8.522 -10.353 138 H MET 15 HN MET 15 21.211 -7.692 -8.127 139 HA MET 15 HA MET 15 22.157 -10.373 -7.368 140 HB2 MET 15 HB2 MET 15 24.419 -8.864 -7.690 141 HB3 MET 15 HB1 MET 15 23.668 -9.818 -8.968 142 HG2 MET 15 HG2 MET 15 24.110 -7.464 -9.662 143 HG3 MET 15 HG1 MET 15 22.396 -7.871 -9.721 144 HE1 MET 15 HE1 MET 15 22.475 -5.389 -10.068 145 HE2 MET 15 HE2 MET 15 22.094 -4.268 -8.764 146 HE3 MET 15 HE3 MET 15 20.980 -5.580 -9.141 147 HA PRO 16 HA PRO 16 22.926 -9.167 -3.200 148 HB2 PRO 16 HB2 PRO 16 25.336 -10.393 -2.677 149 HB3 PRO 16 HB1 PRO 16 23.781 -11.244 -2.735 150 HG2 PRO 16 HG2 PRO 16 25.926 -11.075 -4.784 151 HG3 PRO 16 HG1 PRO 16 24.880 -12.436 -4.350 152 HD2 PRO 16 HD2 PRO 16 24.462 -10.903 -6.572 153 HD3 PRO 16 HD1 PRO 16 23.146 -11.713 -5.697 154 H PHE 17 HN PHE 17 24.643 -7.959 -5.707 155 HA PHE 17 HA PHE 17 25.584 -5.799 -5.795 156 HB2 PHE 17 HB2 PHE 17 25.050 -5.598 -3.261 157 HB3 PHE 17 HB1 PHE 17 26.730 -6.101 -3.039 158 HD1 PHE 17 HD2 PHE 17 24.692 -3.716 -5.100 159 HD2 PHE 17 HD1 PHE 17 28.384 -4.452 -3.031 160 HE1 PHE 17 HE2 PHE 17 25.446 -1.411 -5.622 161 HE2 PHE 17 HE1 PHE 17 29.136 -2.149 -3.551 162 HZ PHE 17 HZ PHE 17 27.667 -0.628 -4.848 Start of MODEL 19 1 H1 LYS 1 HT1 LYS 1 -2.985 -14.921 -8.641 2 H2 LYS 1 HT2 LYS 1 -2.347 -16.496 -8.684 3 H3 LYS 1 HT3 LYS 1 -3.209 -15.887 -10.016 4 HA LYS 1 HA LYS 1 -1.455 -14.123 -10.215 5 HB2 LYS 1 HB2 LYS 1 -0.675 -15.223 -7.771 6 HB3 LYS 1 HB1 LYS 1 0.528 -15.820 -8.915 7 HG2 LYS 1 HG2 LYS 1 0.846 -13.483 -9.737 8 HG3 LYS 1 HG1 LYS 1 -0.265 -12.925 -8.487 9 HD2 LYS 1 HD2 LYS 1 1.212 -13.851 -6.747 10 HD3 LYS 1 HD1 LYS 1 2.322 -14.427 -7.991 11 HE2 LYS 1 HE2 LYS 1 1.587 -11.536 -7.447 12 HE3 LYS 1 HE1 LYS 1 3.135 -12.303 -7.092 13 HZ1 LYS 1 HZ1 LYS 1 3.313 -11.122 -9.144 14 HZ2 LYS 1 HZ2 LYS 1 1.929 -11.882 -9.771 15 HZ3 LYS 1 HZ3 LYS 1 3.342 -12.782 -9.491 16 H PHE 2 HN PHE 2 0.842 -14.940 -11.144 17 HA PHE 2 HA PHE 2 2.016 -16.667 -12.347 18 HB2 PHE 2 HB2 PHE 2 0.155 -18.337 -11.954 19 HB3 PHE 2 HB1 PHE 2 -0.662 -17.631 -13.355 20 HD1 PHE 2 HD1 PHE 2 2.602 -19.104 -12.272 21 HD2 PHE 2 HD2 PHE 2 -0.100 -18.343 -15.523 22 HE1 PHE 2 HE1 PHE 2 4.022 -20.476 -13.772 23 HE2 PHE 2 HE2 PHE 2 1.320 -19.715 -17.024 24 HZ PHE 2 HZ PHE 2 3.380 -20.782 -16.148 25 H ARG 3 HN ARG 3 2.964 -15.531 -13.898 26 HA ARG 3 HA ARG 3 1.284 -14.025 -15.802 27 HB2 ARG 3 HB2 ARG 3 3.532 -13.274 -14.301 28 HB3 ARG 3 HB1 ARG 3 4.109 -13.433 -15.960 29 HG2 ARG 3 HG2 ARG 3 1.690 -11.825 -15.085 30 HG3 ARG 3 HG1 ARG 3 3.258 -11.153 -15.531 31 HD2 ARG 3 HD2 ARG 3 2.646 -12.801 -17.675 32 HD3 ARG 3 HD1 ARG 3 1.085 -12.107 -17.247 33 HE ARG 3 HE ARG 3 2.668 -9.926 -17.269 34 HH11 ARG 3 HH21 ARG 3 2.290 -12.585 -19.450 35 HH12 ARG 3 HH22 ARG 3 2.687 -11.664 -20.862 36 HH21 ARG 3 HH11 ARG 3 3.189 -8.710 -19.116 37 HH22 ARG 3 HH12 ARG 3 3.196 -9.470 -20.673 38 H ARG 4 HN ARG 4 1.000 -14.923 -17.704 39 HA ARG 4 HA ARG 4 1.727 -17.145 -18.864 40 HB2 ARG 4 HB2 ARG 4 0.912 -14.656 -19.863 41 HB3 ARG 4 HB1 ARG 4 2.290 -15.135 -20.854 42 HG2 ARG 4 HG2 ARG 4 0.306 -16.070 -21.867 43 HG3 ARG 4 HG1 ARG 4 1.208 -17.395 -21.133 44 HD2 ARG 4 HD2 ARG 4 -0.603 -17.925 -19.918 45 HD3 ARG 4 HD1 ARG 4 -0.505 -16.357 -19.122 46 HE ARG 4 HE ARG 4 -1.755 -15.802 -21.487 47 HH11 ARG 4 HH21 ARG 4 -2.240 -18.068 -18.917 48 HH12 ARG 4 HH22 ARG 4 -3.957 -18.147 -19.125 49 HH21 ARG 4 HH11 ARG 4 -4.006 -15.904 -21.769 50 HH22 ARG 4 HH12 ARG 4 -4.957 -16.921 -20.740 51 H GLN 5 HN GLN 5 3.874 -14.334 -18.911 52 HA GLN 5 HA GLN 5 6.288 -15.044 -18.341 53 HB2 GLN 5 HB2 GLN 5 7.456 -16.043 -20.303 54 HB3 GLN 5 HB1 GLN 5 6.317 -17.159 -19.575 55 HG2 GLN 5 HG2 GLN 5 4.804 -15.740 -21.466 56 HG3 GLN 5 HG1 GLN 5 6.352 -16.016 -22.257 57 HE21 GLN 5 HE21 GLN 5 3.607 -17.323 -22.667 58 HE22 GLN 5 HE22 GLN 5 3.923 -18.988 -22.555 59 H ARG 6 HN ARG 6 7.696 -13.483 -18.795 60 HA ARG 6 HA ARG 6 8.775 -11.816 -20.066 61 HB2 ARG 6 HB2 ARG 6 6.240 -11.424 -21.664 62 HB3 ARG 6 HB1 ARG 6 7.841 -10.784 -21.987 63 HG2 ARG 6 HG2 ARG 6 8.077 -13.628 -21.759 64 HG3 ARG 6 HG1 ARG 6 6.766 -13.266 -22.883 65 HD2 ARG 6 HD2 ARG 6 9.559 -12.102 -23.009 66 HD3 ARG 6 HD1 ARG 6 8.942 -13.389 -24.041 67 HE ARG 6 HE ARG 6 7.331 -10.991 -24.111 68 HH11 ARG 6 HH21 ARG 6 10.105 -12.648 -25.350 69 HH12 ARG 6 HH22 ARG 6 10.111 -11.798 -26.859 70 HH21 ARG 6 HH11 ARG 6 7.331 -9.873 -26.089 71 HH22 ARG 6 HH12 ARG 6 8.541 -10.227 -27.277 72 HA PRO 7 HA PRO 7 6.051 -9.339 -17.220 73 HB2 PRO 7 HB2 PRO 7 7.778 -9.138 -15.129 74 HB3 PRO 7 HB1 PRO 7 6.671 -10.510 -15.333 75 HG2 PRO 7 HG2 PRO 7 9.583 -10.330 -15.865 76 HG3 PRO 7 HG1 PRO 7 8.622 -11.692 -15.269 77 HD2 PRO 7 HD2 PRO 7 9.503 -11.395 -17.897 78 HD3 PRO 7 HD1 PRO 7 8.165 -12.445 -17.384 79 H ARG 8 HN ARG 8 6.171 -7.474 -18.397 80 HA ARG 8 HA ARG 8 7.935 -5.949 -19.534 81 HB2 ARG 8 HB2 ARG 8 5.985 -4.965 -17.454 82 HB3 ARG 8 HB1 ARG 8 6.887 -3.885 -18.519 83 HG2 ARG 8 HG2 ARG 8 5.944 -5.022 -20.488 84 HG3 ARG 8 HG1 ARG 8 5.053 -6.121 -19.435 85 HD2 ARG 8 HD2 ARG 8 4.707 -3.181 -19.019 86 HD3 ARG 8 HD1 ARG 8 3.912 -3.921 -20.406 87 HE ARG 8 HE ARG 8 3.356 -5.503 -18.154 88 HH11 ARG 8 HH21 ARG 8 2.782 -2.321 -19.388 89 HH12 ARG 8 HH22 ARG 8 1.262 -2.132 -18.581 90 HH21 ARG 8 HH11 ARG 8 1.362 -5.262 -17.093 91 HH22 ARG 8 HH12 ARG 8 0.457 -3.796 -17.281 92 H LEU 9 HN LEU 9 7.467 -4.574 -16.376 93 HA LEU 9 HA LEU 9 9.578 -3.211 -15.778 94 HB2 LEU 9 HB2 LEU 9 9.654 -4.285 -13.443 95 HB3 LEU 9 HB1 LEU 9 8.120 -3.601 -13.982 96 HG LEU 9 HG LEU 9 8.518 -6.412 -14.765 97 HD11 LEU 9 HD11 LEU 9 9.608 -6.479 -12.566 98 HD12 LEU 9 HD12 LEU 9 8.034 -7.273 -12.487 99 HD13 LEU 9 HD13 LEU 9 8.233 -5.643 -11.844 100 HD21 LEU 9 HD21 LEU 9 6.414 -4.985 -14.950 101 HD22 LEU 9 HD22 LEU 9 6.293 -5.087 -13.194 102 HD23 LEU 9 HD23 LEU 9 6.195 -6.552 -14.172 103 H SER 10 HN SER 10 11.683 -3.301 -16.074 104 HA SER 10 HA SER 10 13.398 -4.910 -17.112 105 HB2 SER 10 HB2 SER 10 14.130 -4.012 -14.337 106 HB3 SER 10 HB1 SER 10 15.158 -4.125 -15.763 107 HG SER 10 HG SER 10 12.885 -2.494 -15.862 108 H HIS 11 HN HIS 11 12.805 -7.072 -17.164 109 HA HIS 11 HA HIS 11 12.076 -8.984 -15.587 110 HB2 HIS 11 HB2 HIS 11 13.149 -9.405 -17.769 111 HB3 HIS 11 HB1 HIS 11 14.732 -9.222 -17.012 112 HD2 HIS 11 HD2 HIS 11 15.468 -11.943 -17.148 113 HE1 HIS 11 HE1 HIS 11 12.230 -13.432 -14.884 114 HE2 HIS 11 HE2 HIS 11 14.448 -14.035 -15.964 115 H LYS 12 HN LYS 12 12.203 -8.890 -13.417 116 HA LYS 12 HA LYS 12 13.767 -8.094 -11.529 117 HB2 LYS 12 HB2 LYS 12 12.567 -10.797 -11.854 118 HB3 LYS 12 HB1 LYS 12 13.659 -10.539 -10.493 119 HG2 LYS 12 HG2 LYS 12 12.329 -8.627 -9.745 120 HG3 LYS 12 HG1 LYS 12 11.266 -8.794 -11.143 121 HD2 LYS 12 HD2 LYS 12 10.073 -10.431 -10.149 122 HD3 LYS 12 HD1 LYS 12 11.534 -11.305 -9.690 123 HE2 LYS 12 HE2 LYS 12 11.836 -9.787 -7.764 124 HE3 LYS 12 HE1 LYS 12 10.367 -8.925 -8.217 125 HZ1 LYS 12 HZ1 LYS 12 10.259 -10.809 -6.469 126 HZ2 LYS 12 HZ2 LYS 12 10.283 -11.837 -7.821 127 HZ3 LYS 12 HZ3 LYS 12 9.042 -10.692 -7.644 128 H GLY 13 HN GLY 13 15.889 -7.778 -11.358 129 HA2 GLY 13 HA2 GLY 13 17.702 -10.052 -11.860 130 HA3 GLY 13 HA1 GLY 13 18.049 -8.481 -12.574 131 HA PRO 14 HA PRO 14 18.481 -7.650 -7.885 132 HB2 PRO 14 HB2 PRO 14 17.981 -9.710 -6.149 133 HB3 PRO 14 HB1 PRO 14 16.742 -8.560 -6.688 134 HG2 PRO 14 HG2 PRO 14 17.263 -11.342 -7.586 135 HG3 PRO 14 HG1 PRO 14 15.726 -10.487 -7.380 136 HD2 PRO 14 HD2 PRO 14 16.926 -10.897 -9.825 137 HD3 PRO 14 HD1 PRO 14 15.810 -9.556 -9.486 138 H MET 15 HN MET 15 20.650 -7.502 -7.785 139 HA MET 15 HA MET 15 22.263 -9.960 -7.848 140 HB2 MET 15 HB2 MET 15 24.140 -8.100 -8.044 141 HB3 MET 15 HB1 MET 15 23.180 -8.563 -9.449 142 HG2 MET 15 HG2 MET 15 21.927 -6.612 -9.406 143 HG3 MET 15 HG1 MET 15 22.149 -6.387 -7.671 144 HE1 MET 15 HE1 MET 15 23.713 -6.825 -10.926 145 HE2 MET 15 HE2 MET 15 25.190 -5.866 -10.985 146 HE3 MET 15 HE3 MET 15 23.629 -5.084 -11.226 147 HA PRO 16 HA PRO 16 23.253 -9.630 -3.555 148 HB2 PRO 16 HB2 PRO 16 25.912 -10.384 -3.550 149 HB3 PRO 16 HB1 PRO 16 24.550 -11.515 -3.651 150 HG2 PRO 16 HG2 PRO 16 26.316 -10.481 -5.804 151 HG3 PRO 16 HG1 PRO 16 25.605 -12.091 -5.595 152 HD2 PRO 16 HD2 PRO 16 24.608 -10.268 -7.359 153 HD3 PRO 16 HD1 PRO 16 23.588 -11.475 -6.549 154 H PHE 17 HN PHE 17 25.733 -8.305 -5.717 155 HA PHE 17 HA PHE 17 26.473 -6.069 -5.789 156 HB2 PHE 17 HB2 PHE 17 24.642 -5.557 -4.014 157 HB3 PHE 17 HB1 PHE 17 25.966 -5.713 -2.856 158 HD1 PHE 17 HD2 PHE 17 25.251 -4.107 -6.176 159 HD2 PHE 17 HD1 PHE 17 27.205 -3.800 -2.362 160 HE1 PHE 17 HE2 PHE 17 26.011 -1.819 -6.749 161 HE2 PHE 17 HE1 PHE 17 27.965 -1.512 -2.935 162 HZ PHE 17 HZ PHE 17 27.368 -0.520 -5.129 Start of MODEL 20 1 H1 LYS 1 HT1 LYS 1 17.272 6.453 16.424 2 H2 LYS 1 HT2 LYS 1 18.203 6.068 17.791 3 H3 LYS 1 HT3 LYS 1 16.807 5.172 17.431 4 HA LYS 1 HA LYS 1 19.175 5.296 15.653 5 HB2 LYS 1 HB2 LYS 1 19.824 3.141 16.550 6 HB3 LYS 1 HB1 LYS 1 19.667 4.269 17.897 7 HG2 LYS 1 HG2 LYS 1 17.243 3.417 18.098 8 HG3 LYS 1 HG1 LYS 1 17.756 2.090 17.056 9 HD2 LYS 1 HD2 LYS 1 18.273 1.129 19.075 10 HD3 LYS 1 HD1 LYS 1 19.772 2.028 18.837 11 HE2 LYS 1 HE2 LYS 1 19.077 2.586 21.040 12 HE3 LYS 1 HE1 LYS 1 18.607 3.970 20.052 13 HZ1 LYS 1 HZ1 LYS 1 16.721 3.501 21.293 14 HZ2 LYS 1 HZ2 LYS 1 16.906 1.818 21.143 15 HZ3 LYS 1 HZ3 LYS 1 16.398 2.742 19.811 16 H PHE 2 HN PHE 2 16.098 5.381 15.486 17 HA PHE 2 HA PHE 2 14.661 3.349 14.688 18 HB2 PHE 2 HB2 PHE 2 14.550 5.956 14.052 19 HB3 PHE 2 HB1 PHE 2 14.955 5.290 12.469 20 HD1 PHE 2 HD1 PHE 2 13.462 3.680 11.353 21 HD2 PHE 2 HD2 PHE 2 12.434 5.448 15.131 22 HE1 PHE 2 HE1 PHE 2 11.116 2.929 11.066 23 HE2 PHE 2 HE2 PHE 2 10.088 4.696 14.843 24 HZ PHE 2 HZ PHE 2 9.429 3.437 12.811 25 H ARG 3 HN ARG 3 14.578 1.699 13.242 26 HA ARG 3 HA ARG 3 16.936 1.338 11.504 27 HB2 ARG 3 HB2 ARG 3 15.137 -0.537 12.977 28 HB3 ARG 3 HB1 ARG 3 15.885 -1.094 11.480 29 HG2 ARG 3 HG2 ARG 3 18.108 -0.498 12.352 30 HG3 ARG 3 HG1 ARG 3 17.373 0.091 13.842 31 HD2 ARG 3 HD2 ARG 3 17.448 -1.989 14.682 32 HD3 ARG 3 HD1 ARG 3 16.370 -2.531 13.400 33 HE ARG 3 HE ARG 3 19.269 -2.834 13.480 34 HH11 ARG 3 HH21 ARG 3 16.336 -2.909 11.645 35 HH12 ARG 3 HH22 ARG 3 16.984 -3.911 10.391 36 HH21 ARG 3 HH11 ARG 3 20.127 -4.145 11.836 37 HH22 ARG 3 HH12 ARG 3 19.131 -4.611 10.499 38 H ARG 4 HN ARG 4 13.987 -0.445 11.170 39 HA ARG 4 HA ARG 4 12.170 0.320 9.628 40 HB2 ARG 4 HB2 ARG 4 13.417 1.980 8.366 41 HB3 ARG 4 HB1 ARG 4 14.563 0.756 7.811 42 HG2 ARG 4 HG2 ARG 4 12.844 1.371 6.101 43 HG3 ARG 4 HG1 ARG 4 12.839 -0.342 6.503 44 HD2 ARG 4 HD2 ARG 4 10.845 -0.178 7.721 45 HD3 ARG 4 HD1 ARG 4 11.040 1.551 7.994 46 HE ARG 4 HE ARG 4 9.829 0.303 5.690 47 HH11 ARG 4 HH21 ARG 4 11.525 3.055 6.926 48 HH12 ARG 4 HH22 ARG 4 10.949 4.133 5.700 49 HH21 ARG 4 HH11 ARG 4 9.078 1.709 4.072 50 HH22 ARG 4 HH12 ARG 4 9.564 3.372 4.084 51 H GLN 5 HN GLN 5 15.020 -1.279 8.257 52 HA GLN 5 HA GLN 5 15.393 -3.604 8.088 53 HB2 GLN 5 HB2 GLN 5 13.798 -5.224 8.366 54 HB3 GLN 5 HB1 GLN 5 13.127 -3.957 9.370 55 HG2 GLN 5 HG2 GLN 5 11.236 -4.436 8.147 56 HG3 GLN 5 HG1 GLN 5 11.951 -3.312 6.998 57 HE21 GLN 5 HE21 GLN 5 11.405 -4.284 4.996 58 HE22 GLN 5 HE22 GLN 5 11.819 -5.877 4.580 59 H ARG 6 HN ARG 6 15.096 -5.112 6.202 60 HA ARG 6 HA ARG 6 15.809 -4.391 3.832 61 HB2 ARG 6 HB2 ARG 6 13.765 -6.344 4.632 62 HB3 ARG 6 HB1 ARG 6 13.705 -5.876 2.933 63 HG2 ARG 6 HG2 ARG 6 16.067 -6.427 2.659 64 HG3 ARG 6 HG1 ARG 6 16.206 -6.799 4.378 65 HD2 ARG 6 HD2 ARG 6 14.037 -8.234 2.986 66 HD3 ARG 6 HD1 ARG 6 15.657 -8.653 2.438 67 HE ARG 6 HE ARG 6 14.488 -9.321 4.978 68 HH11 ARG 6 HH21 ARG 6 17.415 -8.572 3.293 69 HH12 ARG 6 HH22 ARG 6 18.434 -9.435 4.396 70 HH21 ARG 6 HH11 ARG 6 15.817 -10.452 6.432 71 HH22 ARG 6 HH12 ARG 6 17.529 -10.499 6.173 72 HA PRO 7 HA PRO 7 12.603 -1.194 3.017 73 HB2 PRO 7 HB2 PRO 7 14.274 0.814 2.292 74 HB3 PRO 7 HB1 PRO 7 13.918 0.433 3.987 75 HG2 PRO 7 HG2 PRO 7 16.341 -0.127 2.393 76 HG3 PRO 7 HG1 PRO 7 16.169 0.176 4.128 77 HD2 PRO 7 HD2 PRO 7 16.474 -2.351 2.896 78 HD3 PRO 7 HD1 PRO 7 16.015 -2.054 4.584 79 H ARG 8 HN ARG 8 12.119 -2.682 1.212 80 HA ARG 8 HA ARG 8 13.082 -3.269 -1.130 81 HB2 ARG 8 HB2 ARG 8 10.516 -1.683 -1.100 82 HB3 ARG 8 HB1 ARG 8 10.965 -3.000 -2.183 83 HG2 ARG 8 HG2 ARG 8 9.930 -4.397 -0.749 84 HG3 ARG 8 HG1 ARG 8 11.247 -4.083 0.381 85 HD2 ARG 8 HD2 ARG 8 8.605 -2.620 0.188 86 HD3 ARG 8 HD1 ARG 8 9.188 -3.596 1.532 87 HE ARG 8 HE ARG 8 10.929 -1.381 0.923 88 HH11 ARG 8 HH21 ARG 8 8.043 -2.402 2.536 89 HH12 ARG 8 HH22 ARG 8 8.099 -1.147 3.728 90 HH21 ARG 8 HH11 ARG 8 11.012 0.266 2.485 91 HH22 ARG 8 HH12 ARG 8 9.780 0.364 3.699 92 H LEU 9 HN LEU 9 14.367 -2.345 -2.602 93 HA LEU 9 HA LEU 9 14.314 0.584 -2.901 94 HB2 LEU 9 HB2 LEU 9 16.360 -1.359 -3.991 95 HB3 LEU 9 HB1 LEU 9 16.508 0.394 -3.857 96 HG LEU 9 HG LEU 9 15.943 -0.244 -1.276 97 HD11 LEU 9 HD11 LEU 9 16.072 -2.709 -2.090 98 HD12 LEU 9 HD12 LEU 9 16.943 -2.274 -0.620 99 HD13 LEU 9 HD13 LEU 9 17.814 -2.443 -2.144 100 HD21 LEU 9 HD21 LEU 9 18.550 -0.036 -2.780 101 HD22 LEU 9 HD22 LEU 9 18.533 -0.257 -1.030 102 HD23 LEU 9 HD23 LEU 9 17.776 1.166 -1.746 103 H SER 10 HN SER 10 13.147 1.365 -4.491 104 HA SER 10 HA SER 10 11.583 0.516 -6.345 105 HB2 SER 10 HB2 SER 10 13.612 2.640 -6.492 106 HB3 SER 10 HB1 SER 10 12.966 2.123 -8.047 107 HG SER 10 HG SER 10 10.850 2.281 -6.805 108 H HIS 11 HN HIS 11 15.080 0.454 -7.048 109 HA HIS 11 HA HIS 11 14.564 -1.466 -9.219 110 HB2 HIS 11 HB2 HIS 11 15.899 0.487 -9.831 111 HB3 HIS 11 HB1 HIS 11 17.045 0.127 -8.539 112 HD2 HIS 11 HD2 HIS 11 15.979 -1.369 -12.036 113 HE1 HIS 11 HE1 HIS 11 19.535 -3.276 -10.794 114 HE2 HIS 11 HE2 HIS 11 17.877 -3.034 -12.703 115 H LYS 12 HN LYS 12 14.096 -2.903 -7.241 116 HA LYS 12 HA LYS 12 15.437 -4.001 -5.330 117 HB2 LYS 12 HB2 LYS 12 14.661 -5.721 -7.691 118 HB3 LYS 12 HB1 LYS 12 14.837 -6.252 -6.017 119 HG2 LYS 12 HG2 LYS 12 13.116 -4.141 -5.730 120 HG3 LYS 12 HG1 LYS 12 12.624 -4.780 -7.299 121 HD2 LYS 12 HD2 LYS 12 12.497 -7.063 -6.263 122 HD3 LYS 12 HD1 LYS 12 12.816 -6.320 -4.695 123 HE2 LYS 12 HE2 LYS 12 10.807 -4.770 -5.279 124 HE3 LYS 12 HE1 LYS 12 10.403 -6.008 -6.469 125 HZ1 LYS 12 HZ1 LYS 12 11.021 -6.869 -3.743 126 HZ2 LYS 12 HZ2 LYS 12 9.940 -7.534 -4.872 127 HZ3 LYS 12 HZ3 LYS 12 9.520 -6.128 -4.015 128 H GLY 13 HN GLY 13 16.531 -4.542 -8.675 129 HA2 GLY 13 HA2 GLY 13 18.592 -5.083 -9.537 130 HA3 GLY 13 HA1 GLY 13 19.277 -4.399 -8.067 131 HA PRO 14 HA PRO 14 18.208 -9.128 -7.172 132 HB2 PRO 14 HB2 PRO 14 18.410 -10.047 -9.999 133 HB3 PRO 14 HB1 PRO 14 17.317 -10.588 -8.712 134 HG2 PRO 14 HG2 PRO 14 16.477 -9.034 -10.716 135 HG3 PRO 14 HG1 PRO 14 15.827 -8.890 -9.075 136 HD2 PRO 14 HD2 PRO 14 17.717 -7.083 -10.514 137 HD3 PRO 14 HD1 PRO 14 16.513 -6.696 -9.265 138 H MET 15 HN MET 15 20.112 -9.556 -6.279 139 HA MET 15 HA MET 15 22.151 -11.006 -6.933 140 HB2 MET 15 HB2 MET 15 22.534 -8.446 -8.472 141 HB3 MET 15 HB1 MET 15 23.942 -9.241 -7.794 142 HG2 MET 15 HG2 MET 15 22.114 -11.073 -9.220 143 HG3 MET 15 HG1 MET 15 22.873 -9.853 -10.238 144 HE1 MET 15 HE1 MET 15 24.811 -10.525 -11.511 145 HE2 MET 15 HE2 MET 15 26.350 -10.773 -10.691 146 HE3 MET 15 HE3 MET 15 25.377 -9.354 -10.312 147 HA PRO 16 HA PRO 16 23.477 -9.393 -3.052 148 HB2 PRO 16 HB2 PRO 16 26.101 -10.211 -2.978 149 HB3 PRO 16 HB1 PRO 16 24.720 -11.285 -2.686 150 HG2 PRO 16 HG2 PRO 16 26.374 -10.949 -5.131 151 HG3 PRO 16 HG1 PRO 16 25.666 -12.417 -4.436 152 HD2 PRO 16 HD2 PRO 16 24.584 -11.125 -6.590 153 HD3 PRO 16 HD1 PRO 16 23.614 -12.066 -5.438 154 H PHE 17 HN PHE 17 25.281 -8.628 -5.926 155 HA PHE 17 HA PHE 17 27.246 -6.995 -5.648 156 HB2 PHE 17 HB2 PHE 17 25.556 -7.101 -7.605 157 HB3 PHE 17 HB1 PHE 17 24.839 -5.674 -6.857 158 HD1 PHE 17 HD1 PHE 17 26.334 -3.663 -6.381 159 HD2 PHE 17 HD2 PHE 17 27.541 -6.935 -8.888 160 HE1 PHE 17 HE1 PHE 17 28.108 -2.244 -7.378 161 HE2 PHE 17 HE2 PHE 17 29.314 -5.517 -9.886 162 HZ PHE 17 HZ PHE 17 29.597 -3.172 -9.131 Start of MODEL 21 1 H1 LYS 1 HT1 LYS 1 -4.421 -15.986 -27.752 2 H2 LYS 1 HT2 LYS 1 -5.482 -16.101 -26.429 3 H3 LYS 1 HT3 LYS 1 -3.836 -15.763 -26.175 4 HA LYS 1 HA LYS 1 -4.027 -13.628 -27.186 5 HB2 LYS 1 HB2 LYS 1 -6.010 -12.871 -28.255 6 HB3 LYS 1 HB1 LYS 1 -5.778 -14.515 -28.850 7 HG2 LYS 1 HG2 LYS 1 -7.284 -15.237 -26.877 8 HG3 LYS 1 HG1 LYS 1 -7.735 -13.534 -26.773 9 HD2 LYS 1 HD2 LYS 1 -8.021 -15.313 -29.213 10 HD3 LYS 1 HD1 LYS 1 -9.334 -14.723 -28.193 11 HE2 LYS 1 HE2 LYS 1 -9.389 -13.138 -29.884 12 HE3 LYS 1 HE1 LYS 1 -8.269 -12.360 -28.765 13 HZ1 LYS 1 HZ1 LYS 1 -7.590 -12.553 -31.204 14 HZ2 LYS 1 HZ2 LYS 1 -7.298 -14.192 -30.866 15 HZ3 LYS 1 HZ3 LYS 1 -6.445 -12.984 -30.030 16 H PHE 2 HN PHE 2 -6.175 -15.440 -25.136 17 HA PHE 2 HA PHE 2 -7.643 -13.932 -23.589 18 HB2 PHE 2 HB2 PHE 2 -7.147 -16.190 -22.927 19 HB3 PHE 2 HB1 PHE 2 -5.483 -15.758 -22.533 20 HD1 PHE 2 HD1 PHE 2 -9.030 -15.324 -21.548 21 HD2 PHE 2 HD2 PHE 2 -4.927 -14.629 -20.482 22 HE1 PHE 2 HE1 PHE 2 -9.733 -14.681 -19.259 23 HE2 PHE 2 HE2 PHE 2 -5.630 -13.986 -18.193 24 HZ PHE 2 HZ PHE 2 -8.034 -14.013 -17.581 25 H ARG 3 HN ARG 3 -4.140 -14.030 -22.934 26 HA ARG 3 HA ARG 3 -2.711 -12.221 -22.481 27 HB2 ARG 3 HB2 ARG 3 -4.711 -10.707 -23.273 28 HB3 ARG 3 HB1 ARG 3 -4.974 -10.504 -21.542 29 HG2 ARG 3 HG2 ARG 3 -3.507 -8.734 -22.168 30 HG3 ARG 3 HG1 ARG 3 -2.496 -9.927 -21.358 31 HD2 ARG 3 HD2 ARG 3 -2.596 -10.598 -24.143 32 HD3 ARG 3 HD1 ARG 3 -2.221 -8.885 -24.002 33 HE ARG 3 HE ARG 3 -0.496 -11.063 -23.304 34 HH11 ARG 3 HH21 ARG 3 -1.449 -7.838 -22.487 35 HH12 ARG 3 HH22 ARG 3 0.078 -7.415 -21.790 36 HH21 ARG 3 HH11 ARG 3 1.511 -10.515 -22.393 37 HH22 ARG 3 HH12 ARG 3 1.754 -8.932 -21.736 38 H ARG 4 HN ARG 4 -1.601 -12.607 -20.682 39 HA ARG 4 HA ARG 4 -3.057 -13.217 -18.206 40 HB2 ARG 4 HB2 ARG 4 -0.169 -13.618 -19.011 41 HB3 ARG 4 HB1 ARG 4 -0.814 -14.005 -17.415 42 HG2 ARG 4 HG2 ARG 4 -2.517 -15.480 -18.548 43 HG3 ARG 4 HG1 ARG 4 -1.654 -15.212 -20.063 44 HD2 ARG 4 HD2 ARG 4 -0.504 -16.442 -17.542 45 HD3 ARG 4 HD1 ARG 4 -0.890 -17.296 -19.034 46 HE ARG 4 HE ARG 4 1.453 -15.692 -18.530 47 HH11 ARG 4 HH21 ARG 4 -0.766 -16.875 -20.907 48 HH12 ARG 4 HH22 ARG 4 0.364 -16.768 -22.216 49 HH21 ARG 4 HH11 ARG 4 2.941 -15.550 -20.241 50 HH22 ARG 4 HH12 ARG 4 2.463 -16.019 -21.839 51 H GLN 5 HN GLN 5 -0.180 -11.367 -19.180 52 HA GLN 5 HA GLN 5 -0.454 -8.893 -18.469 53 HB2 GLN 5 HB2 GLN 5 0.085 -8.612 -16.021 54 HB3 GLN 5 HB1 GLN 5 -1.531 -9.222 -16.323 55 HG2 GLN 5 HG2 GLN 5 0.058 -11.527 -16.146 56 HG3 GLN 5 HG1 GLN 5 0.695 -10.461 -14.903 57 HE21 GLN 5 HE21 GLN 5 -0.917 -12.974 -14.643 58 HE22 GLN 5 HE22 GLN 5 -2.282 -12.533 -13.730 59 H ARG 6 HN ARG 6 1.589 -11.187 -16.647 60 HA ARG 6 HA ARG 6 3.806 -11.765 -17.087 61 HB2 ARG 6 HB2 ARG 6 3.482 -10.500 -19.363 62 HB3 ARG 6 HB1 ARG 6 4.348 -9.210 -18.534 63 HG2 ARG 6 HG2 ARG 6 6.013 -10.557 -19.614 64 HG3 ARG 6 HG1 ARG 6 6.094 -10.942 -17.897 65 HD2 ARG 6 HD2 ARG 6 5.594 -13.101 -18.289 66 HD3 ARG 6 HD1 ARG 6 4.163 -12.665 -19.215 67 HE ARG 6 HE ARG 6 6.735 -13.408 -20.280 68 HH11 ARG 6 HH21 ARG 6 3.858 -11.552 -20.781 69 HH12 ARG 6 HH22 ARG 6 4.007 -11.527 -22.505 70 HH21 ARG 6 HH11 ARG 6 6.941 -13.376 -22.542 71 HH22 ARG 6 HH12 ARG 6 5.752 -12.561 -23.503 72 HA PRO 7 HA PRO 7 4.451 -8.712 -13.702 73 HB2 PRO 7 HB2 PRO 7 4.523 -10.465 -11.638 74 HB3 PRO 7 HB1 PRO 7 3.000 -9.859 -12.317 75 HG2 PRO 7 HG2 PRO 7 4.292 -12.497 -12.632 76 HG3 PRO 7 HG1 PRO 7 2.575 -12.066 -12.645 77 HD2 PRO 7 HD2 PRO 7 4.196 -12.557 -14.915 78 HD3 PRO 7 HD1 PRO 7 2.565 -11.855 -14.917 79 H ARG 8 HN ARG 8 6.532 -8.049 -13.883 80 HA ARG 8 HA ARG 8 8.699 -10.027 -13.667 81 HB2 ARG 8 HB2 ARG 8 8.828 -7.111 -14.469 82 HB3 ARG 8 HB1 ARG 8 10.138 -8.288 -14.578 83 HG2 ARG 8 HG2 ARG 8 8.328 -9.648 -15.977 84 HG3 ARG 8 HG1 ARG 8 7.675 -8.032 -16.256 85 HD2 ARG 8 HD2 ARG 8 10.043 -7.340 -16.915 86 HD3 ARG 8 HD1 ARG 8 10.438 -9.057 -16.932 87 HE ARG 8 HE ARG 8 9.279 -9.239 -18.933 88 HH11 ARG 8 HH21 ARG 8 8.411 -6.336 -17.262 89 HH12 ARG 8 HH22 ARG 8 7.445 -5.714 -18.558 90 HH21 ARG 8 HH11 ARG 8 8.013 -8.432 -20.636 91 HH22 ARG 8 HH12 ARG 8 7.220 -6.901 -20.468 92 H LEU 9 HN LEU 9 6.937 -8.177 -11.658 93 HA LEU 9 HA LEU 9 8.063 -6.552 -9.998 94 HB2 LEU 9 HB2 LEU 9 7.236 -9.183 -8.791 95 HB3 LEU 9 HB1 LEU 9 7.038 -7.561 -8.128 96 HG LEU 9 HG LEU 9 5.622 -8.712 -10.546 97 HD11 LEU 9 HD11 LEU 9 3.604 -8.305 -9.161 98 HD12 LEU 9 HD12 LEU 9 4.638 -7.765 -7.838 99 HD13 LEU 9 HD13 LEU 9 4.709 -9.439 -8.386 100 HD21 LEU 9 HD21 LEU 9 5.953 -6.455 -11.122 101 HD22 LEU 9 HD22 LEU 9 5.836 -5.915 -9.447 102 HD23 LEU 9 HD23 LEU 9 4.387 -6.425 -10.312 103 H SER 10 HN SER 10 10.235 -6.272 -9.960 104 HA SER 10 HA SER 10 11.935 -6.939 -8.113 105 HB2 SER 10 HB2 SER 10 11.753 -9.376 -9.878 106 HB3 SER 10 HB1 SER 10 13.249 -8.989 -9.040 107 HG SER 10 HG SER 10 11.526 -8.700 -7.203 108 H HIS 11 HN HIS 11 11.612 -5.066 -10.099 109 HA HIS 11 HA HIS 11 12.876 -4.685 -12.321 110 HB2 HIS 11 HB2 HIS 11 14.220 -2.725 -10.938 111 HB3 HIS 11 HB1 HIS 11 12.566 -2.606 -11.533 112 HD2 HIS 11 HD2 HIS 11 14.312 -2.226 -8.230 113 HE1 HIS 11 HE1 HIS 11 10.421 -3.524 -7.230 114 HE2 HIS 11 HE2 HIS 11 12.567 -2.524 -6.311 115 H LYS 12 HN LYS 12 15.112 -4.121 -9.631 116 HA LYS 12 HA LYS 12 17.234 -5.407 -11.220 117 HB2 LYS 12 HB2 LYS 12 18.562 -4.224 -9.180 118 HB3 LYS 12 HB1 LYS 12 18.183 -3.407 -10.696 119 HG2 LYS 12 HG2 LYS 12 16.208 -2.402 -9.745 120 HG3 LYS 12 HG1 LYS 12 16.357 -3.370 -8.279 121 HD2 LYS 12 HD2 LYS 12 17.191 -1.063 -7.932 122 HD3 LYS 12 HD1 LYS 12 18.477 -2.253 -7.736 123 HE2 LYS 12 HE2 LYS 12 18.022 -1.056 -10.447 124 HE3 LYS 12 HE1 LYS 12 18.870 -0.105 -9.227 125 HZ1 LYS 12 HZ1 LYS 12 19.795 -2.332 -10.738 126 HZ2 LYS 12 HZ2 LYS 12 19.967 -2.613 -9.072 127 HZ3 LYS 12 HZ3 LYS 12 20.675 -1.242 -9.783 128 H GLY 13 HN GLY 13 16.209 -5.109 -7.821 129 HA2 GLY 13 HA2 GLY 13 16.867 -6.449 -6.003 130 HA3 GLY 13 HA1 GLY 13 15.777 -7.508 -6.876 131 HA PRO 14 HA PRO 14 18.758 -10.760 -7.222 132 HB2 PRO 14 HB2 PRO 14 18.463 -10.391 -10.183 133 HB3 PRO 14 HB1 PRO 14 18.432 -11.885 -9.227 134 HG2 PRO 14 HG2 PRO 14 16.200 -10.686 -10.146 135 HG3 PRO 14 HG1 PRO 14 16.248 -11.631 -8.650 136 HD2 PRO 14 HD2 PRO 14 15.890 -8.737 -8.978 137 HD3 PRO 14 HD1 PRO 14 15.632 -9.742 -7.536 138 H MET 15 HN MET 15 20.658 -9.916 -6.546 139 HA MET 15 HA MET 15 22.965 -9.750 -7.698 140 HB2 MET 15 HB2 MET 15 21.499 -7.305 -8.670 141 HB3 MET 15 HB1 MET 15 23.222 -7.206 -8.345 142 HG2 MET 15 HG2 MET 15 22.428 -9.575 -9.928 143 HG3 MET 15 HG1 MET 15 22.188 -8.025 -10.733 144 HE1 MET 15 HE1 MET 15 24.014 -10.348 -11.623 145 HE2 MET 15 HE2 MET 15 24.587 -10.812 -10.023 146 HE3 MET 15 HE3 MET 15 25.736 -10.248 -11.234 147 HA PRO 16 HA PRO 16 22.730 -7.767 -3.545 148 HB2 PRO 16 HB2 PRO 16 23.565 -9.879 -2.062 149 HB3 PRO 16 HB1 PRO 16 21.875 -9.676 -2.561 150 HG2 PRO 16 HG2 PRO 16 23.956 -11.494 -3.626 151 HG3 PRO 16 HG1 PRO 16 22.206 -11.725 -3.494 152 HD2 PRO 16 HD2 PRO 16 23.596 -11.000 -5.831 153 HD3 PRO 16 HD1 PRO 16 21.840 -10.885 -5.584 154 H PHE 17 HN PHE 17 24.835 -7.732 -5.611 155 HA PHE 17 HA PHE 17 27.280 -8.046 -3.992 156 HB2 PHE 17 HB2 PHE 17 26.648 -8.286 -6.847 157 HB3 PHE 17 HB1 PHE 17 28.099 -7.338 -6.522 158 HD1 PHE 17 HD2 PHE 17 29.918 -8.327 -5.061 159 HD2 PHE 17 HD1 PHE 17 26.632 -10.648 -6.566 160 HE1 PHE 17 HE2 PHE 17 31.179 -10.413 -4.599 161 HE2 PHE 17 HE1 PHE 17 27.892 -12.733 -6.104 162 HZ PHE 17 HZ PHE 17 30.166 -12.615 -5.120 Start of MODEL 22 1 H1 LYS 1 HT1 LYS 1 31.307 -17.046 1.826 2 H2 LYS 1 HT2 LYS 1 30.517 -18.061 2.937 3 H3 LYS 1 HT3 LYS 1 30.451 -16.373 3.127 4 HA LYS 1 HA LYS 1 29.324 -16.306 0.877 5 HB2 LYS 1 HB2 LYS 1 29.982 -18.667 0.330 6 HB3 LYS 1 HB1 LYS 1 28.870 -19.220 1.584 7 HG2 LYS 1 HG2 LYS 1 27.213 -19.146 0.064 8 HG3 LYS 1 HG1 LYS 1 27.402 -17.393 0.016 9 HD2 LYS 1 HD2 LYS 1 29.140 -17.629 -1.725 10 HD3 LYS 1 HD1 LYS 1 28.934 -19.381 -1.688 11 HE2 LYS 1 HE2 LYS 1 26.349 -18.208 -1.987 12 HE3 LYS 1 HE1 LYS 1 27.422 -17.458 -3.170 13 HZ1 LYS 1 HZ1 LYS 1 27.286 -19.291 -4.376 14 HZ2 LYS 1 HZ2 LYS 1 26.306 -20.036 -3.205 15 HZ3 LYS 1 HZ3 LYS 1 27.996 -20.182 -3.120 16 H PHE 2 HN PHE 2 28.969 -15.299 3.344 17 HA PHE 2 HA PHE 2 27.263 -15.914 5.226 18 HB2 PHE 2 HB2 PHE 2 28.043 -13.607 4.788 19 HB3 PHE 2 HB1 PHE 2 26.808 -13.449 3.538 20 HD1 PHE 2 HD1 PHE 2 27.213 -14.341 7.154 21 HD2 PHE 2 HD2 PHE 2 24.655 -12.715 4.110 22 HE1 PHE 2 HE1 PHE 2 25.537 -13.743 8.881 23 HE2 PHE 2 HE2 PHE 2 22.980 -12.115 5.837 24 HZ PHE 2 HZ PHE 2 23.421 -12.630 8.224 25 H ARG 3 HN ARG 3 25.834 -14.609 2.239 26 HA ARG 3 HA ARG 3 24.056 -15.477 0.976 27 HB2 ARG 3 HB2 ARG 3 24.387 -17.673 2.356 28 HB3 ARG 3 HB1 ARG 3 23.025 -17.060 3.299 29 HG2 ARG 3 HG2 ARG 3 22.021 -16.638 0.858 30 HG3 ARG 3 HG1 ARG 3 23.108 -17.967 0.458 31 HD2 ARG 3 HD2 ARG 3 22.044 -19.072 2.609 32 HD3 ARG 3 HD1 ARG 3 20.728 -17.948 2.279 33 HE ARG 3 HE ARG 3 21.427 -20.286 0.731 34 HH11 ARG 3 HH21 ARG 3 19.947 -17.158 0.745 35 HH12 ARG 3 HH22 ARG 3 18.934 -17.479 -0.623 36 HH21 ARG 3 HH11 ARG 3 20.107 -20.712 -1.067 37 HH22 ARG 3 HH12 ARG 3 19.024 -19.490 -1.648 38 H ARG 4 HN ARG 4 23.075 -13.533 0.879 39 HA ARG 4 HA ARG 4 22.112 -11.738 2.514 40 HB2 ARG 4 HB2 ARG 4 21.624 -11.946 0.028 41 HB3 ARG 4 HB1 ARG 4 20.197 -12.877 0.483 42 HG2 ARG 4 HG2 ARG 4 19.268 -10.762 0.443 43 HG3 ARG 4 HG1 ARG 4 19.814 -10.805 2.119 44 HD2 ARG 4 HD2 ARG 4 20.731 -8.790 1.433 45 HD3 ARG 4 HD1 ARG 4 22.063 -9.885 1.081 46 HE ARG 4 HE ARG 4 20.245 -9.563 -1.137 47 HH11 ARG 4 HH21 ARG 4 22.967 -8.276 0.569 48 HH12 ARG 4 HH22 ARG 4 23.609 -7.441 -0.805 49 HH21 ARG 4 HH11 ARG 4 21.082 -8.470 -2.944 50 HH22 ARG 4 HH12 ARG 4 22.541 -7.551 -2.794 51 H GLN 5 HN GLN 5 19.852 -14.334 1.656 52 HA GLN 5 HA GLN 5 19.051 -15.649 3.734 53 HB2 GLN 5 HB2 GLN 5 17.357 -14.306 5.029 54 HB3 GLN 5 HB1 GLN 5 19.017 -13.834 5.340 55 HG2 GLN 5 HG2 GLN 5 18.517 -11.723 4.695 56 HG3 GLN 5 HG1 GLN 5 18.097 -12.325 3.091 57 HE21 GLN 5 HE21 GLN 5 16.774 -10.225 4.912 58 HE22 GLN 5 HE22 GLN 5 15.148 -10.710 4.978 59 H ARG 6 HN ARG 6 16.576 -15.928 4.017 60 HA ARG 6 HA ARG 6 15.257 -17.016 2.090 61 HB2 ARG 6 HB2 ARG 6 13.771 -14.760 3.402 62 HB3 ARG 6 HB1 ARG 6 13.198 -16.377 2.992 63 HG2 ARG 6 HG2 ARG 6 15.086 -17.162 4.641 64 HG3 ARG 6 HG1 ARG 6 14.963 -15.517 5.265 65 HD2 ARG 6 HD2 ARG 6 12.531 -15.837 5.596 66 HD3 ARG 6 HD1 ARG 6 12.675 -17.489 5.004 67 HE ARG 6 HE ARG 6 13.466 -18.084 7.094 68 HH11 ARG 6 HH21 ARG 6 13.857 -14.686 6.567 69 HH12 ARG 6 HH22 ARG 6 14.433 -14.364 8.169 70 HH21 ARG 6 HH11 ARG 6 14.222 -17.670 9.196 71 HH22 ARG 6 HH12 ARG 6 14.640 -16.054 9.656 72 HA PRO 7 HA PRO 7 15.682 -13.650 -1.065 73 HB2 PRO 7 HB2 PRO 7 15.936 -15.828 -2.994 74 HB3 PRO 7 HB1 PRO 7 17.087 -14.539 -2.610 75 HG2 PRO 7 HG2 PRO 7 17.474 -17.153 -1.980 76 HG3 PRO 7 HG1 PRO 7 18.188 -15.802 -1.086 77 HD2 PRO 7 HD2 PRO 7 15.850 -17.521 -0.354 78 HD3 PRO 7 HD1 PRO 7 17.081 -16.775 0.691 79 H ARG 8 HN ARG 8 13.316 -15.474 -0.072 80 HA ARG 8 HA ARG 8 11.506 -16.432 -1.665 81 HB2 ARG 8 HB2 ARG 8 9.949 -14.386 -0.604 82 HB3 ARG 8 HB1 ARG 8 10.284 -15.946 0.142 83 HG2 ARG 8 HG2 ARG 8 12.152 -15.063 1.356 84 HG3 ARG 8 HG1 ARG 8 12.116 -13.555 0.441 85 HD2 ARG 8 HD2 ARG 8 11.078 -13.457 2.766 86 HD3 ARG 8 HD1 ARG 8 10.061 -12.881 1.450 87 HE ARG 8 HE ARG 8 9.494 -15.592 1.769 88 HH11 ARG 8 HH21 ARG 8 9.349 -12.657 3.597 89 HH12 ARG 8 HH22 ARG 8 7.992 -13.156 4.550 90 HH21 ARG 8 HH11 ARG 8 7.714 -16.253 3.015 91 HH22 ARG 8 HH12 ARG 8 7.066 -15.191 4.222 92 H LEU 9 HN LEU 9 11.201 -12.913 -1.428 93 HA LEU 9 HA LEU 9 9.709 -12.076 -3.362 94 HB2 LEU 9 HB2 LEU 9 11.537 -10.351 -4.043 95 HB3 LEU 9 HB1 LEU 9 10.930 -10.362 -2.387 96 HG LEU 9 HG LEU 9 13.209 -12.181 -2.878 97 HD11 LEU 9 HD11 LEU 9 14.780 -10.145 -2.658 98 HD12 LEU 9 HD12 LEU 9 13.411 -9.189 -3.222 99 HD13 LEU 9 HD13 LEU 9 14.083 -10.457 -4.248 100 HD21 LEU 9 HD21 LEU 9 12.941 -9.984 -0.827 101 HD22 LEU 9 HD22 LEU 9 13.804 -11.515 -0.688 102 HD23 LEU 9 HD23 LEU 9 12.041 -11.491 -0.664 103 H SER 10 HN SER 10 12.938 -11.859 -4.627 104 HA SER 10 HA SER 10 13.954 -12.985 -6.435 105 HB2 SER 10 HB2 SER 10 12.849 -14.491 -7.824 106 HB3 SER 10 HB1 SER 10 12.047 -14.732 -6.278 107 HG SER 10 HG SER 10 10.315 -14.304 -7.407 108 H HIS 11 HN HIS 11 12.764 -12.942 -9.039 109 HA HIS 11 HA HIS 11 11.473 -11.038 -10.222 110 HB2 HIS 11 HB2 HIS 11 13.759 -9.635 -8.864 111 HB3 HIS 11 HB1 HIS 11 13.255 -9.095 -10.458 112 HD2 HIS 11 HD2 HIS 11 12.253 -6.735 -8.981 113 HE1 HIS 11 HE1 HIS 11 8.823 -8.782 -7.613 114 HE2 HIS 11 HE2 HIS 11 9.895 -6.497 -7.887 115 H LYS 12 HN LYS 12 14.930 -11.707 -9.942 116 HA LYS 12 HA LYS 12 16.212 -12.995 -11.448 117 HB2 LYS 12 HB2 LYS 12 14.412 -12.081 -13.699 118 HB3 LYS 12 HB1 LYS 12 15.660 -13.311 -13.743 119 HG2 LYS 12 HG2 LYS 12 13.846 -13.971 -11.623 120 HG3 LYS 12 HG1 LYS 12 12.916 -13.679 -13.094 121 HD2 LYS 12 HD2 LYS 12 15.340 -15.489 -12.933 122 HD3 LYS 12 HD1 LYS 12 13.669 -16.050 -12.877 123 HE2 LYS 12 HE2 LYS 12 13.561 -16.001 -15.121 124 HE3 LYS 12 HE1 LYS 12 13.952 -14.281 -15.113 125 HZ1 LYS 12 HZ1 LYS 12 16.060 -14.684 -15.668 126 HZ2 LYS 12 HZ2 LYS 12 15.520 -16.227 -16.131 127 HZ3 LYS 12 HZ3 LYS 12 16.208 -15.990 -14.595 128 H GLY 13 HN GLY 13 17.242 -10.925 -10.493 129 HA2 GLY 13 HA2 GLY 13 18.818 -9.718 -12.482 130 HA3 GLY 13 HA1 GLY 13 17.537 -8.591 -12.042 131 HA PRO 14 HA PRO 14 19.284 -7.190 -8.262 132 HB2 PRO 14 HB2 PRO 14 17.673 -9.099 -6.619 133 HB3 PRO 14 HB1 PRO 14 17.851 -7.342 -6.455 134 HG2 PRO 14 HG2 PRO 14 15.654 -8.440 -7.497 135 HG3 PRO 14 HG1 PRO 14 16.298 -6.896 -8.078 136 HD2 PRO 14 HD2 PRO 14 16.344 -9.561 -9.397 137 HD3 PRO 14 HD1 PRO 14 16.373 -7.938 -10.122 138 H MET 15 HN MET 15 21.388 -7.805 -8.154 139 HA MET 15 HA MET 15 22.028 -10.564 -7.359 140 HB2 MET 15 HB2 MET 15 24.433 -9.377 -7.929 141 HB3 MET 15 HB1 MET 15 23.466 -10.288 -9.088 142 HG2 MET 15 HG2 MET 15 24.129 -8.055 -9.961 143 HG3 MET 15 HG1 MET 15 22.379 -8.227 -9.844 144 HE1 MET 15 HE1 MET 15 23.052 -4.552 -9.210 145 HE2 MET 15 HE2 MET 15 23.263 -5.820 -10.414 146 HE3 MET 15 HE3 MET 15 24.648 -5.269 -9.476 147 HA PRO 16 HA PRO 16 23.371 -9.863 -3.231 148 HB2 PRO 16 HB2 PRO 16 26.175 -10.249 -4.219 149 HB3 PRO 16 HB1 PRO 16 25.364 -10.976 -2.818 150 HG2 PRO 16 HG2 PRO 16 25.734 -12.286 -5.149 151 HG3 PRO 16 HG1 PRO 16 24.373 -12.598 -4.063 152 HD2 PRO 16 HD2 PRO 16 24.349 -11.368 -6.723 153 HD3 PRO 16 HD1 PRO 16 22.986 -11.966 -5.754 154 H PHE 17 HN PHE 17 25.156 -8.298 -5.821 155 HA PHE 17 HA PHE 17 25.447 -5.973 -6.084 156 HB2 PHE 17 HB2 PHE 17 24.027 -5.675 -3.929 157 HB3 PHE 17 HB1 PHE 17 25.591 -5.574 -3.115 158 HD1 PHE 17 HD1 PHE 17 27.250 -3.828 -3.815 159 HD2 PHE 17 HD2 PHE 17 23.220 -3.893 -5.301 160 HE1 PHE 17 HE1 PHE 17 27.489 -1.477 -4.566 161 HE2 PHE 17 HE2 PHE 17 23.459 -1.542 -6.052 162 HZ PHE 17 HZ PHE 17 25.594 -0.333 -5.685 Start of MODEL 23 1 H1 LYS 1 HT1 LYS 1 3.832 -8.290 -24.761 2 H2 LYS 1 HT2 LYS 1 3.587 -8.675 -23.124 3 H3 LYS 1 HT3 LYS 1 2.407 -7.802 -23.981 4 HA LYS 1 HA LYS 1 1.676 -9.625 -25.151 5 HB2 LYS 1 HB2 LYS 1 4.110 -11.209 -24.328 6 HB3 LYS 1 HB1 LYS 1 2.997 -11.519 -25.662 7 HG2 LYS 1 HG2 LYS 1 3.818 -9.129 -26.468 8 HG3 LYS 1 HG1 LYS 1 5.223 -9.524 -25.475 9 HD2 LYS 1 HD2 LYS 1 5.447 -11.679 -26.708 10 HD3 LYS 1 HD1 LYS 1 4.106 -11.194 -27.747 11 HE2 LYS 1 HE2 LYS 1 5.681 -8.990 -27.940 12 HE3 LYS 1 HE1 LYS 1 6.910 -10.233 -27.709 13 HZ1 LYS 1 HZ1 LYS 1 4.925 -9.971 -29.868 14 HZ2 LYS 1 HZ2 LYS 1 5.568 -11.496 -29.484 15 HZ3 LYS 1 HZ3 LYS 1 6.597 -10.237 -29.979 16 H PHE 2 HN PHE 2 0.849 -11.768 -24.371 17 HA PHE 2 HA PHE 2 -0.592 -11.841 -22.191 18 HB2 PHE 2 HB2 PHE 2 -0.004 -14.326 -21.909 19 HB3 PHE 2 HB1 PHE 2 -0.605 -13.804 -23.483 20 HD1 PHE 2 HD1 PHE 2 0.939 -13.518 -25.394 21 HD2 PHE 2 HD2 PHE 2 2.293 -15.024 -21.606 22 HE1 PHE 2 HE1 PHE 2 3.025 -14.328 -26.463 23 HE2 PHE 2 HE2 PHE 2 4.380 -15.835 -22.675 24 HZ PHE 2 HZ PHE 2 4.746 -15.487 -25.103 25 H ARG 3 HN ARG 3 2.802 -12.892 -22.033 26 HA ARG 3 HA ARG 3 4.374 -12.383 -20.371 27 HB2 ARG 3 HB2 ARG 3 2.615 -10.678 -19.468 28 HB3 ARG 3 HB1 ARG 3 2.224 -11.962 -18.322 29 HG2 ARG 3 HG2 ARG 3 4.933 -11.997 -18.159 30 HG3 ARG 3 HG1 ARG 3 4.662 -10.290 -18.518 31 HD2 ARG 3 HD2 ARG 3 4.596 -10.509 -16.133 32 HD3 ARG 3 HD1 ARG 3 2.932 -10.287 -16.667 33 HE ARG 3 HE ARG 3 3.797 -13.055 -16.396 34 HH11 ARG 3 HH21 ARG 3 2.295 -10.281 -14.974 35 HH12 ARG 3 HH22 ARG 3 1.420 -11.192 -13.789 36 HH21 ARG 3 HH11 ARG 3 2.653 -14.256 -14.847 37 HH22 ARG 3 HH12 ARG 3 1.623 -13.442 -13.717 38 H ARG 4 HN ARG 4 5.232 -14.324 -20.078 39 HA ARG 4 HA ARG 4 4.399 -16.777 -19.736 40 HB2 ARG 4 HB2 ARG 4 6.769 -15.958 -19.443 41 HB3 ARG 4 HB1 ARG 4 6.387 -15.699 -17.741 42 HG2 ARG 4 HG2 ARG 4 6.961 -17.865 -17.433 43 HG3 ARG 4 HG1 ARG 4 5.432 -18.260 -18.219 44 HD2 ARG 4 HD2 ARG 4 8.092 -17.890 -19.625 45 HD3 ARG 4 HD1 ARG 4 7.310 -19.434 -19.302 46 HE ARG 4 HE ARG 4 6.635 -17.573 -21.398 47 HH11 ARG 4 HH21 ARG 4 5.484 -20.047 -19.268 48 HH12 ARG 4 HH22 ARG 4 4.185 -20.529 -20.308 49 HH21 ARG 4 HH11 ARG 4 4.934 -18.202 -22.766 50 HH22 ARG 4 HH12 ARG 4 3.873 -19.485 -22.287 51 H GLN 5 HN GLN 5 2.384 -17.108 -18.855 52 HA GLN 5 HA GLN 5 0.917 -16.361 -16.866 53 HB2 GLN 5 HB2 GLN 5 0.790 -18.934 -16.129 54 HB3 GLN 5 HB1 GLN 5 0.102 -18.341 -17.642 55 HG2 GLN 5 HG2 GLN 5 1.902 -19.137 -18.920 56 HG3 GLN 5 HG1 GLN 5 2.973 -19.232 -17.524 57 HE21 GLN 5 HE21 GLN 5 3.143 -21.256 -16.522 58 HE22 GLN 5 HE22 GLN 5 2.090 -22.557 -16.806 59 H ARG 6 HN ARG 6 3.801 -18.332 -16.178 60 HA ARG 6 HA ARG 6 3.590 -17.605 -13.333 61 HB2 ARG 6 HB2 ARG 6 3.736 -19.962 -13.634 62 HB3 ARG 6 HB1 ARG 6 5.075 -19.799 -14.772 63 HG2 ARG 6 HG2 ARG 6 6.615 -19.306 -13.103 64 HG3 ARG 6 HG1 ARG 6 5.383 -18.674 -12.010 65 HD2 ARG 6 HD2 ARG 6 5.488 -21.589 -12.791 66 HD3 ARG 6 HD1 ARG 6 6.383 -20.960 -11.411 67 HE ARG 6 HE ARG 6 3.568 -21.461 -11.517 68 HH11 ARG 6 HH21 ARG 6 6.006 -19.355 -10.254 69 HH12 ARG 6 HH22 ARG 6 5.081 -18.890 -8.865 70 HH21 ARG 6 HH11 ARG 6 2.349 -20.859 -9.698 71 HH22 ARG 6 HH12 ARG 6 3.010 -19.741 -8.550 72 HA PRO 7 HA PRO 7 7.125 -15.000 -14.649 73 HB2 PRO 7 HB2 PRO 7 6.861 -13.040 -12.792 74 HB3 PRO 7 HB1 PRO 7 5.842 -13.122 -14.241 75 HG2 PRO 7 HG2 PRO 7 5.207 -13.856 -11.440 76 HG3 PRO 7 HG1 PRO 7 4.173 -13.143 -12.689 77 HD2 PRO 7 HD2 PRO 7 4.193 -15.842 -11.961 78 HD3 PRO 7 HD1 PRO 7 3.523 -15.194 -13.472 79 H ARG 8 HN ARG 8 8.120 -17.092 -13.697 80 HA ARG 8 HA ARG 8 8.960 -17.886 -11.375 81 HB2 ARG 8 HB2 ARG 8 11.311 -18.127 -12.239 82 HB3 ARG 8 HB1 ARG 8 10.057 -18.724 -13.326 83 HG2 ARG 8 HG2 ARG 8 10.501 -15.923 -13.829 84 HG3 ARG 8 HG1 ARG 8 12.040 -16.781 -13.892 85 HD2 ARG 8 HD2 ARG 8 11.155 -18.360 -15.509 86 HD3 ARG 8 HD1 ARG 8 9.542 -17.667 -15.360 87 HE ARG 8 HE ARG 8 10.206 -15.951 -16.780 88 HH11 ARG 8 HH21 ARG 8 12.937 -17.684 -15.550 89 HH12 ARG 8 HH22 ARG 8 14.083 -16.872 -16.563 90 HH21 ARG 8 HH11 ARG 8 11.703 -14.878 -18.108 91 HH22 ARG 8 HH12 ARG 8 13.385 -15.283 -18.011 92 H LEU 9 HN LEU 9 8.736 -16.384 -9.712 93 HA LEU 9 HA LEU 9 9.418 -13.973 -9.087 94 HB2 LEU 9 HB2 LEU 9 10.747 -16.098 -7.421 95 HB3 LEU 9 HB1 LEU 9 10.010 -14.584 -6.892 96 HG LEU 9 HG LEU 9 8.594 -17.028 -7.985 97 HD11 LEU 9 HD11 LEU 9 7.420 -16.864 -5.775 98 HD12 LEU 9 HD12 LEU 9 8.520 -15.557 -5.334 99 HD13 LEU 9 HD13 LEU 9 9.149 -17.179 -5.622 100 HD21 LEU 9 HD21 LEU 9 7.643 -14.198 -7.520 101 HD22 LEU 9 HD22 LEU 9 6.527 -15.562 -7.471 102 HD23 LEU 9 HD23 LEU 9 7.419 -15.205 -8.950 103 H SER 10 HN SER 10 11.041 -12.532 -9.157 104 HA SER 10 HA SER 10 13.688 -13.491 -10.032 105 HB2 SER 10 HB2 SER 10 13.329 -11.860 -11.557 106 HB3 SER 10 HB1 SER 10 12.059 -11.113 -10.594 107 HG SER 10 HG SER 10 13.516 -9.906 -9.585 108 H HIS 11 HN HIS 11 11.997 -12.190 -7.395 109 HA HIS 11 HA HIS 11 12.852 -12.143 -5.184 110 HB2 HIS 11 HB2 HIS 11 15.143 -12.877 -6.117 111 HB3 HIS 11 HB1 HIS 11 15.502 -11.148 -6.198 112 HD2 HIS 11 HD2 HIS 11 17.247 -12.588 -3.957 113 HE1 HIS 11 HE1 HIS 11 14.326 -11.387 -1.155 114 HE2 HIS 11 HE2 HIS 11 16.707 -12.226 -1.428 115 H LYS 12 HN LYS 12 13.420 -9.855 -7.734 116 HA LYS 12 HA LYS 12 12.474 -7.693 -7.832 117 HB2 LYS 12 HB2 LYS 12 11.404 -8.173 -5.521 118 HB3 LYS 12 HB1 LYS 12 12.819 -7.337 -4.871 119 HG2 LYS 12 HG2 LYS 12 11.496 -5.497 -5.186 120 HG3 LYS 12 HG1 LYS 12 12.139 -5.606 -6.825 121 HD2 LYS 12 HD2 LYS 12 10.145 -7.156 -7.320 122 HD3 LYS 12 HD1 LYS 12 9.466 -6.569 -5.802 123 HE2 LYS 12 HE2 LYS 12 10.341 -4.798 -8.103 124 HE3 LYS 12 HE1 LYS 12 8.672 -5.248 -7.755 125 HZ1 LYS 12 HZ1 LYS 12 10.501 -3.717 -5.989 126 HZ2 LYS 12 HZ2 LYS 12 8.954 -4.253 -5.535 127 HZ3 LYS 12 HZ3 LYS 12 9.131 -3.121 -6.790 128 H GLY 13 HN GLY 13 15.239 -8.767 -6.044 129 HA2 GLY 13 HA2 GLY 13 16.789 -6.506 -7.114 130 HA3 GLY 13 HA1 GLY 13 16.878 -6.848 -5.389 131 HA PRO 14 HA PRO 14 18.735 -10.809 -7.346 132 HB2 PRO 14 HB2 PRO 14 18.857 -10.939 -10.090 133 HB3 PRO 14 HB1 PRO 14 17.510 -11.575 -9.126 134 HG2 PRO 14 HG2 PRO 14 17.708 -9.042 -10.662 135 HG3 PRO 14 HG1 PRO 14 16.324 -10.124 -10.436 136 HD2 PRO 14 HD2 PRO 14 16.623 -7.762 -9.072 137 HD3 PRO 14 HD1 PRO 14 15.723 -9.153 -8.429 138 H MET 15 HN MET 15 20.594 -9.858 -6.514 139 HA MET 15 HA MET 15 22.960 -9.879 -7.546 140 HB2 MET 15 HB2 MET 15 21.667 -7.470 -8.794 141 HB3 MET 15 HB1 MET 15 23.364 -7.392 -8.352 142 HG2 MET 15 HG2 MET 15 24.016 -8.899 -9.936 143 HG3 MET 15 HG1 MET 15 22.533 -9.840 -9.823 144 HE1 MET 15 HE1 MET 15 24.053 -6.616 -10.454 145 HE2 MET 15 HE2 MET 15 22.571 -5.695 -10.695 146 HE3 MET 15 HE3 MET 15 23.578 -6.110 -12.081 147 HA PRO 16 HA PRO 16 22.698 -7.569 -3.584 148 HB2 PRO 16 HB2 PRO 16 23.266 -9.601 -1.893 149 HB3 PRO 16 HB1 PRO 16 21.632 -9.347 -2.536 150 HG2 PRO 16 HG2 PRO 16 23.669 -11.358 -3.299 151 HG3 PRO 16 HG1 PRO 16 21.903 -11.485 -3.273 152 HD2 PRO 16 HD2 PRO 16 23.494 -11.005 -5.557 153 HD3 PRO 16 HD1 PRO 16 21.732 -10.810 -5.449 154 H PHE 17 HN PHE 17 24.696 -6.907 -5.002 155 HA PHE 17 HA PHE 17 26.857 -6.343 -3.618 156 HB2 PHE 17 HB2 PHE 17 28.579 -8.182 -4.355 157 HB3 PHE 17 HB1 PHE 17 27.603 -8.462 -2.923 158 HD1 PHE 17 HD1 PHE 17 26.920 -8.844 -6.628 159 HD2 PHE 17 HD2 PHE 17 27.039 -10.712 -2.760 160 HE1 PHE 17 HE1 PHE 17 26.049 -10.930 -7.616 161 HE2 PHE 17 HE2 PHE 17 26.170 -12.808 -3.754 162 HZ PHE 17 HZ PHE 17 25.675 -12.918 -6.182 Start of MODEL 24 1 H1 LYS 1 HT1 LYS 1 5.270 -23.835 4.921 2 H2 LYS 1 HT2 LYS 1 6.671 -24.764 5.165 3 H3 LYS 1 HT3 LYS 1 6.638 -23.571 3.955 4 HA LYS 1 HA LYS 1 6.478 -23.088 6.880 5 HB2 LYS 1 HB2 LYS 1 8.718 -23.795 5.868 6 HB3 LYS 1 HB1 LYS 1 8.665 -22.292 4.947 7 HG2 LYS 1 HG2 LYS 1 9.686 -21.386 6.764 8 HG3 LYS 1 HG1 LYS 1 8.072 -21.407 7.475 9 HD2 LYS 1 HD2 LYS 1 8.528 -23.673 8.389 10 HD3 LYS 1 HD1 LYS 1 10.165 -23.584 7.738 11 HE2 LYS 1 HE2 LYS 1 9.060 -21.495 9.624 12 HE3 LYS 1 HE1 LYS 1 9.905 -22.933 10.197 13 HZ1 LYS 1 HZ1 LYS 1 11.830 -21.979 9.729 14 HZ2 LYS 1 HZ2 LYS 1 11.017 -20.561 9.265 15 HZ3 LYS 1 HZ3 LYS 1 11.378 -21.755 8.110 16 H PHE 2 HN PHE 2 5.868 -21.080 7.460 17 HA PHE 2 HA PHE 2 4.164 -19.456 6.326 18 HB2 PHE 2 HB2 PHE 2 5.059 -18.852 8.454 19 HB3 PHE 2 HB1 PHE 2 6.655 -18.549 7.767 20 HD1 PHE 2 HD1 PHE 2 3.092 -17.424 7.548 21 HD2 PHE 2 HD2 PHE 2 7.228 -16.403 7.000 22 HE1 PHE 2 HE1 PHE 2 2.450 -15.073 7.089 23 HE2 PHE 2 HE2 PHE 2 6.586 -14.052 6.541 24 HZ PHE 2 HZ PHE 2 4.197 -13.387 6.586 25 H ARG 3 HN ARG 3 7.617 -18.742 5.825 26 HA ARG 3 HA ARG 3 8.712 -18.233 3.812 27 HB2 ARG 3 HB2 ARG 3 6.527 -19.073 2.639 28 HB3 ARG 3 HB1 ARG 3 6.170 -17.349 2.504 29 HG2 ARG 3 HG2 ARG 3 8.585 -17.136 1.588 30 HG3 ARG 3 HG1 ARG 3 8.494 -18.882 1.353 31 HD2 ARG 3 HD2 ARG 3 6.342 -18.502 0.079 32 HD3 ARG 3 HD1 ARG 3 6.681 -16.775 0.155 33 HE ARG 3 HE ARG 3 7.987 -18.712 -1.543 34 HH11 ARG 3 HH21 ARG 3 8.247 -15.688 0.120 35 HH12 ARG 3 HH22 ARG 3 9.463 -15.054 -0.937 36 HH21 ARG 3 HH11 ARG 3 9.585 -17.888 -2.930 37 HH22 ARG 3 HH12 ARG 3 10.221 -16.300 -2.664 38 H ARG 4 HN ARG 4 9.823 -16.466 4.246 39 HA ARG 4 HA ARG 4 9.449 -14.265 5.597 40 HB2 ARG 4 HB2 ARG 4 11.338 -14.875 3.875 41 HB3 ARG 4 HB1 ARG 4 10.468 -13.745 2.837 42 HG2 ARG 4 HG2 ARG 4 11.929 -12.301 3.932 43 HG3 ARG 4 HG1 ARG 4 10.510 -12.204 4.975 44 HD2 ARG 4 HD2 ARG 4 11.732 -14.323 6.108 45 HD3 ARG 4 HD1 ARG 4 13.147 -13.490 5.474 46 HE ARG 4 HE ARG 4 11.715 -11.520 6.740 47 HH11 ARG 4 HH21 ARG 4 12.963 -14.634 7.588 48 HH12 ARG 4 HH22 ARG 4 13.206 -14.235 9.255 49 HH21 ARG 4 HH11 ARG 4 12.030 -10.990 8.926 50 HH22 ARG 4 HH12 ARG 4 12.677 -12.173 10.013 51 H GLN 5 HN GLN 5 8.540 -14.232 2.163 52 HA GLN 5 HA GLN 5 6.086 -13.480 1.868 53 HB2 GLN 5 HB2 GLN 5 5.850 -10.995 2.105 54 HB3 GLN 5 HB1 GLN 5 6.010 -11.814 3.644 55 HG2 GLN 5 HG2 GLN 5 8.654 -11.252 2.864 56 HG3 GLN 5 HG1 GLN 5 7.743 -9.813 2.423 57 HE21 GLN 5 HE21 GLN 5 9.703 -10.196 4.686 58 HE22 GLN 5 HE22 GLN 5 8.842 -9.773 6.087 59 H ARG 6 HN ARG 6 7.090 -10.532 0.927 60 HA ARG 6 HA ARG 6 6.992 -10.442 -1.639 61 HB2 ARG 6 HB2 ARG 6 9.516 -9.550 -0.238 62 HB3 ARG 6 HB1 ARG 6 8.930 -8.958 -1.793 63 HG2 ARG 6 HG2 ARG 6 6.785 -8.789 0.094 64 HG3 ARG 6 HG1 ARG 6 8.214 -8.041 0.810 65 HD2 ARG 6 HD2 ARG 6 7.014 -7.396 -1.897 66 HD3 ARG 6 HD1 ARG 6 6.982 -6.368 -0.467 67 HE ARG 6 HE ARG 6 9.658 -6.886 -0.949 68 HH11 ARG 6 HH21 ARG 6 6.968 -5.521 -2.644 69 HH12 ARG 6 HH22 ARG 6 7.935 -4.432 -3.583 70 HH21 ARG 6 HH11 ARG 6 10.933 -5.460 -2.175 71 HH22 ARG 6 HH12 ARG 6 10.180 -4.398 -3.316 72 HA PRO 7 HA PRO 7 9.403 -14.299 -2.606 73 HB2 PRO 7 HB2 PRO 7 7.877 -13.876 -5.132 74 HB3 PRO 7 HB1 PRO 7 8.110 -15.360 -4.188 75 HG2 PRO 7 HG2 PRO 7 5.798 -14.035 -4.165 76 HG3 PRO 7 HG1 PRO 7 6.422 -14.857 -2.723 77 HD2 PRO 7 HD2 PRO 7 6.334 -11.935 -3.335 78 HD3 PRO 7 HD1 PRO 7 6.221 -12.764 -1.767 79 H ARG 8 HN ARG 8 10.233 -14.660 -5.200 80 HA ARG 8 HA ARG 8 12.055 -12.379 -5.563 81 HB2 ARG 8 HB2 ARG 8 13.283 -14.034 -7.055 82 HB3 ARG 8 HB1 ARG 8 13.236 -14.436 -5.338 83 HG2 ARG 8 HG2 ARG 8 11.511 -16.054 -5.662 84 HG3 ARG 8 HG1 ARG 8 11.191 -15.488 -7.302 85 HD2 ARG 8 HD2 ARG 8 13.979 -16.319 -6.813 86 HD3 ARG 8 HD1 ARG 8 12.797 -17.619 -6.695 87 HE ARG 8 HE ARG 8 13.630 -16.293 -9.095 88 HH11 ARG 8 HH21 ARG 8 10.969 -17.795 -7.470 89 HH12 ARG 8 HH22 ARG 8 10.164 -18.267 -8.930 90 HH21 ARG 8 HH11 ARG 8 12.580 -16.908 -11.014 91 HH22 ARG 8 HH12 ARG 8 11.077 -17.764 -10.937 92 H LEU 9 HN LEU 9 9.223 -12.476 -6.458 93 HA LEU 9 HA LEU 9 8.355 -12.882 -8.854 94 HB2 LEU 9 HB2 LEU 9 8.016 -10.742 -7.096 95 HB3 LEU 9 HB1 LEU 9 8.378 -9.985 -8.644 96 HG LEU 9 HG LEU 9 5.974 -10.307 -8.464 97 HD11 LEU 9 HD11 LEU 9 7.506 -11.113 -10.586 98 HD12 LEU 9 HD12 LEU 9 5.746 -11.008 -10.611 99 HD13 LEU 9 HD13 LEU 9 6.533 -12.554 -10.291 100 HD21 LEU 9 HD21 LEU 9 5.797 -13.171 -8.566 101 HD22 LEU 9 HD22 LEU 9 5.117 -12.073 -7.364 102 HD23 LEU 9 HD23 LEU 9 6.747 -12.714 -7.152 103 H SER 10 HN SER 10 10.803 -10.340 -8.408 104 HA SER 10 HA SER 10 11.425 -9.177 -10.615 105 HB2 SER 10 HB2 SER 10 13.904 -10.042 -10.347 106 HB3 SER 10 HB1 SER 10 13.161 -9.020 -9.119 107 HG SER 10 HG SER 10 12.900 -10.740 -7.831 108 H HIS 11 HN HIS 11 13.276 -12.139 -10.519 109 HA HIS 11 HA HIS 11 12.531 -13.937 -12.215 110 HB2 HIS 11 HB2 HIS 11 13.161 -13.209 -14.567 111 HB3 HIS 11 HB1 HIS 11 11.657 -12.533 -13.958 112 HD2 HIS 11 HD2 HIS 11 15.423 -11.213 -13.634 113 HE1 HIS 11 HE1 HIS 11 12.926 -8.033 -14.850 114 HE2 HIS 11 HE2 HIS 11 15.308 -8.679 -14.250 115 H LYS 12 HN LYS 12 14.781 -12.444 -10.665 116 HA LYS 12 HA LYS 12 16.877 -13.392 -10.113 117 HB2 LYS 12 HB2 LYS 12 16.446 -15.201 -11.905 118 HB3 LYS 12 HB1 LYS 12 17.352 -14.134 -12.986 119 HG2 LYS 12 HG2 LYS 12 19.120 -14.074 -11.090 120 HG3 LYS 12 HG1 LYS 12 18.290 -15.503 -10.471 121 HD2 LYS 12 HD2 LYS 12 19.509 -15.185 -13.230 122 HD3 LYS 12 HD1 LYS 12 20.117 -16.207 -11.927 123 HE2 LYS 12 HE2 LYS 12 17.774 -17.316 -11.982 124 HE3 LYS 12 HE1 LYS 12 17.605 -16.545 -13.559 125 HZ1 LYS 12 HZ1 LYS 12 19.781 -17.596 -14.144 126 HZ2 LYS 12 HZ2 LYS 12 18.495 -18.684 -13.927 127 HZ3 LYS 12 HZ3 LYS 12 19.667 -18.496 -12.711 128 H GLY 13 HN GLY 13 16.200 -10.759 -10.659 129 HA2 GLY 13 HA2 GLY 13 18.341 -9.719 -12.385 130 HA3 GLY 13 HA1 GLY 13 16.990 -8.789 -11.746 131 HA PRO 14 HA PRO 14 19.032 -7.271 -8.161 132 HB2 PRO 14 HB2 PRO 14 17.751 -9.327 -6.411 133 HB3 PRO 14 HB1 PRO 14 17.804 -7.564 -6.228 134 HG2 PRO 14 HG2 PRO 14 15.610 -8.847 -7.074 135 HG3 PRO 14 HG1 PRO 14 16.042 -7.226 -7.638 136 HD2 PRO 14 HD2 PRO 14 16.151 -9.805 -9.101 137 HD3 PRO 14 HD1 PRO 14 16.025 -8.149 -9.733 138 H MET 15 HN MET 15 21.176 -7.665 -8.053 139 HA MET 15 HA MET 15 22.101 -10.418 -7.590 140 HB2 MET 15 HB2 MET 15 24.352 -8.867 -8.050 141 HB3 MET 15 HB1 MET 15 23.518 -9.858 -9.247 142 HG2 MET 15 HG2 MET 15 22.120 -7.955 -9.893 143 HG3 MET 15 HG1 MET 15 22.867 -6.957 -8.644 144 HE1 MET 15 HE1 MET 15 23.963 -5.050 -9.893 145 HE2 MET 15 HE2 MET 15 25.669 -5.350 -10.210 146 HE3 MET 15 HE3 MET 15 24.959 -5.870 -8.683 147 HA PRO 16 HA PRO 16 23.518 -10.055 -3.449 148 HB2 PRO 16 HB2 PRO 16 26.320 -10.052 -4.504 149 HB3 PRO 16 HB1 PRO 16 25.606 -11.025 -3.205 150 HG2 PRO 16 HG2 PRO 16 26.062 -11.980 -5.690 151 HG3 PRO 16 HG1 PRO 16 24.762 -12.566 -4.642 152 HD2 PRO 16 HD2 PRO 16 24.560 -11.007 -7.119 153 HD3 PRO 16 HD1 PRO 16 23.289 -11.875 -6.233 154 H PHE 17 HN PHE 17 25.983 -8.357 -5.367 155 HA PHE 17 HA PHE 17 25.508 -5.787 -5.307 156 HB2 PHE 17 HB2 PHE 17 25.880 -6.573 -2.448 157 HB3 PHE 17 HB1 PHE 17 26.795 -5.176 -2.979 158 HD1 PHE 17 HD1 PHE 17 25.271 -3.597 -4.678 159 HD2 PHE 17 HD2 PHE 17 23.841 -6.025 -1.432 160 HE1 PHE 17 HE1 PHE 17 23.258 -2.168 -4.495 161 HE2 PHE 17 HE2 PHE 17 21.828 -4.595 -1.253 162 HZ PHE 17 HZ PHE 17 21.536 -2.664 -2.780 Start of MODEL 25 1 H1 LYS 1 HT1 LYS 1 25.475 -23.020 -8.409 2 H2 LYS 1 HT2 LYS 1 26.304 -22.722 -6.956 3 H3 LYS 1 HT3 LYS 1 26.227 -24.299 -7.585 4 HA LYS 1 HA LYS 1 28.366 -22.894 -7.902 5 HB2 LYS 1 HB2 LYS 1 28.645 -24.013 -10.166 6 HB3 LYS 1 HB1 LYS 1 28.156 -25.088 -8.857 7 HG2 LYS 1 HG2 LYS 1 25.906 -25.160 -9.605 8 HG3 LYS 1 HG1 LYS 1 26.124 -23.757 -10.651 9 HD2 LYS 1 HD2 LYS 1 26.088 -25.880 -11.943 10 HD3 LYS 1 HD1 LYS 1 27.629 -25.038 -12.099 11 HE2 LYS 1 HE2 LYS 1 28.761 -26.577 -10.775 12 HE3 LYS 1 HE1 LYS 1 27.304 -27.058 -9.908 13 HZ1 LYS 1 HZ1 LYS 1 27.091 -28.738 -11.310 14 HZ2 LYS 1 HZ2 LYS 1 28.455 -28.230 -12.189 15 HZ3 LYS 1 HZ3 LYS 1 26.911 -27.649 -12.599 16 H PHE 2 HN PHE 2 26.061 -21.055 -8.151 17 HA PHE 2 HA PHE 2 25.362 -19.773 -10.318 18 HB2 PHE 2 HB2 PHE 2 25.043 -18.716 -8.192 19 HB3 PHE 2 HB1 PHE 2 26.779 -18.470 -7.992 20 HD1 PHE 2 HD2 PHE 2 28.000 -16.874 -9.478 21 HD2 PHE 2 HD1 PHE 2 23.720 -17.239 -9.543 22 HE1 PHE 2 HE2 PHE 2 27.833 -14.704 -10.668 23 HE2 PHE 2 HE1 PHE 2 23.553 -15.069 -10.733 24 HZ PHE 2 HZ PHE 2 25.610 -13.802 -11.295 25 H ARG 3 HN ARG 3 26.177 -19.059 -12.182 26 HA ARG 3 HA ARG 3 29.106 -18.765 -12.417 27 HB2 ARG 3 HB2 ARG 3 27.319 -20.217 -13.957 28 HB3 ARG 3 HB1 ARG 3 27.580 -18.754 -14.908 29 HG2 ARG 3 HG2 ARG 3 30.058 -19.086 -14.603 30 HG3 ARG 3 HG1 ARG 3 29.701 -20.643 -13.853 31 HD2 ARG 3 HD2 ARG 3 30.216 -20.895 -16.261 32 HD3 ARG 3 HD1 ARG 3 28.568 -21.393 -15.893 33 HE ARG 3 HE ARG 3 27.804 -19.640 -17.209 34 HH11 ARG 3 HH21 ARG 3 31.128 -19.196 -16.355 35 HH12 ARG 3 HH22 ARG 3 31.356 -17.830 -17.395 36 HH21 ARG 3 HH11 ARG 3 28.096 -17.850 -18.576 37 HH22 ARG 3 HH12 ARG 3 29.639 -17.068 -18.652 38 H ARG 4 HN ARG 4 30.004 -16.924 -13.189 39 HA ARG 4 HA ARG 4 29.295 -14.468 -12.661 40 HB2 ARG 4 HB2 ARG 4 30.263 -14.808 -15.459 41 HB3 ARG 4 HB1 ARG 4 30.778 -13.654 -14.231 42 HG2 ARG 4 HG2 ARG 4 31.376 -16.626 -14.293 43 HG3 ARG 4 HG1 ARG 4 32.530 -15.310 -14.497 44 HD2 ARG 4 HD2 ARG 4 31.549 -14.571 -12.129 45 HD3 ARG 4 HD1 ARG 4 31.199 -16.294 -12.009 46 HE ARG 4 HE ARG 4 33.805 -15.051 -11.926 47 HH11 ARG 4 HH21 ARG 4 31.992 -17.900 -12.685 48 HH12 ARG 4 HH22 ARG 4 33.330 -18.978 -12.457 49 HH21 ARG 4 HH11 ARG 4 35.561 -16.456 -11.628 50 HH22 ARG 4 HH12 ARG 4 35.351 -18.160 -11.859 51 H GLN 5 HN GLN 5 27.903 -16.255 -15.265 52 HA GLN 5 HA GLN 5 26.646 -14.872 -17.017 53 HB2 GLN 5 HB2 GLN 5 24.940 -16.417 -17.013 54 HB3 GLN 5 HB1 GLN 5 26.168 -17.223 -16.041 55 HG2 GLN 5 HG2 GLN 5 24.855 -15.924 -14.071 56 HG3 GLN 5 HG1 GLN 5 23.532 -16.125 -15.214 57 HE21 GLN 5 HE21 GLN 5 26.205 -18.036 -13.725 58 HE22 GLN 5 HE22 GLN 5 25.303 -19.471 -13.614 59 H ARG 6 HN ARG 6 25.071 -13.365 -17.392 60 HA ARG 6 HA ARG 6 24.258 -11.754 -15.064 61 HB2 ARG 6 HB2 ARG 6 24.325 -11.039 -18.001 62 HB3 ARG 6 HB1 ARG 6 23.873 -9.958 -16.687 63 HG2 ARG 6 HG2 ARG 6 26.183 -9.508 -17.164 64 HG3 ARG 6 HG1 ARG 6 26.137 -10.404 -15.649 65 HD2 ARG 6 HD2 ARG 6 27.151 -12.242 -16.546 66 HD3 ARG 6 HD1 ARG 6 26.356 -12.063 -18.104 67 HE ARG 6 HE ARG 6 28.950 -11.125 -17.439 68 HH11 ARG 6 HH21 ARG 6 26.050 -10.249 -19.111 69 HH12 ARG 6 HH22 ARG 6 26.852 -9.213 -20.243 70 HH21 ARG 6 HH11 ARG 6 30.007 -9.765 -18.917 71 HH22 ARG 6 HH12 ARG 6 29.093 -8.938 -20.134 72 HA PRO 7 HA PRO 7 20.244 -13.590 -16.301 73 HB2 PRO 7 HB2 PRO 7 19.037 -13.509 -13.874 74 HB3 PRO 7 HB1 PRO 7 20.205 -14.768 -14.316 75 HG2 PRO 7 HG2 PRO 7 20.550 -12.387 -12.589 76 HG3 PRO 7 HG1 PRO 7 21.286 -13.993 -12.466 77 HD2 PRO 7 HD2 PRO 7 22.534 -11.717 -13.515 78 HD3 PRO 7 HD1 PRO 7 23.066 -13.392 -13.765 79 H ARG 8 HN ARG 8 20.057 -11.504 -17.501 80 HA ARG 8 HA ARG 8 19.389 -9.043 -17.001 81 HB2 ARG 8 HB2 ARG 8 17.402 -9.236 -18.613 82 HB3 ARG 8 HB1 ARG 8 18.976 -9.774 -19.199 83 HG2 ARG 8 HG2 ARG 8 18.301 -11.930 -19.366 84 HG3 ARG 8 HG1 ARG 8 17.473 -11.880 -17.810 85 HD2 ARG 8 HD2 ARG 8 15.920 -12.234 -19.744 86 HD3 ARG 8 HD1 ARG 8 15.548 -10.794 -18.802 87 HE ARG 8 HE ARG 8 15.985 -9.547 -20.697 88 HH11 ARG 8 HH21 ARG 8 17.556 -12.624 -20.887 89 HH12 ARG 8 HH22 ARG 8 18.146 -12.379 -22.497 90 HH21 ARG 8 HH11 ARG 8 16.753 -9.218 -22.809 91 HH22 ARG 8 HH12 ARG 8 17.690 -10.451 -23.585 92 H LEU 9 HN LEU 9 18.778 -8.771 -14.813 93 HA LEU 9 HA LEU 9 17.004 -9.594 -13.128 94 HB2 LEU 9 HB2 LEU 9 16.740 -6.718 -13.997 95 HB3 LEU 9 HB1 LEU 9 16.477 -7.390 -12.389 96 HG LEU 9 HG LEU 9 19.117 -7.226 -13.870 97 HD11 LEU 9 HD11 LEU 9 18.534 -5.101 -12.913 98 HD12 LEU 9 HD12 LEU 9 19.689 -5.846 -11.807 99 HD13 LEU 9 HD13 LEU 9 17.967 -5.858 -11.423 100 HD21 LEU 9 HD21 LEU 9 19.277 -9.245 -12.667 101 HD22 LEU 9 HD22 LEU 9 18.270 -8.646 -11.349 102 HD23 LEU 9 HD23 LEU 9 19.922 -8.060 -11.531 103 H SER 10 HN SER 10 14.954 -10.199 -12.937 104 HA SER 10 HA SER 10 13.096 -9.571 -15.138 105 HB2 SER 10 HB2 SER 10 13.448 -11.967 -14.640 106 HB3 SER 10 HB1 SER 10 12.921 -11.694 -12.982 107 HG SER 10 HG SER 10 11.452 -11.522 -15.388 108 H HIS 11 HN HIS 11 13.497 -7.464 -13.595 109 HA HIS 11 HA HIS 11 11.333 -6.221 -12.911 110 HB2 HIS 11 HB2 HIS 11 10.232 -7.817 -11.570 111 HB3 HIS 11 HB1 HIS 11 11.724 -8.295 -10.755 112 HD2 HIS 11 HD2 HIS 11 10.742 -7.559 -8.189 113 HE1 HIS 11 HE1 HIS 11 10.411 -3.436 -9.032 114 HE2 HIS 11 HE2 HIS 11 10.322 -5.183 -7.190 115 H LYS 12 HN LYS 12 13.748 -7.324 -10.547 116 HA LYS 12 HA LYS 12 15.793 -5.737 -10.536 117 HB2 LYS 12 HB2 LYS 12 14.802 -3.637 -10.938 118 HB3 LYS 12 HB1 LYS 12 13.473 -3.947 -9.815 119 HG2 LYS 12 HG2 LYS 12 14.816 -3.579 -7.928 120 HG3 LYS 12 HG1 LYS 12 16.313 -3.854 -8.821 121 HD2 LYS 12 HD2 LYS 12 14.571 -1.590 -9.695 122 HD3 LYS 12 HD1 LYS 12 15.498 -1.388 -8.207 123 HE2 LYS 12 HE2 LYS 12 17.567 -1.709 -9.320 124 HE3 LYS 12 HE1 LYS 12 16.786 -2.385 -10.749 125 HZ1 LYS 12 HZ1 LYS 12 16.547 -0.368 -11.596 126 HZ2 LYS 12 HZ2 LYS 12 17.476 0.250 -10.315 127 HZ3 LYS 12 HZ3 LYS 12 15.782 0.204 -10.194 128 H GLY 13 HN GLY 13 16.858 -6.728 -8.984 129 HA2 GLY 13 HA2 GLY 13 16.672 -6.354 -6.303 130 HA3 GLY 13 HA1 GLY 13 15.542 -7.673 -6.586 131 HA PRO 14 HA PRO 14 18.675 -10.739 -7.027 132 HB2 PRO 14 HB2 PRO 14 18.608 -10.939 -9.977 133 HB3 PRO 14 HB1 PRO 14 18.209 -12.159 -8.756 134 HG2 PRO 14 HG2 PRO 14 16.340 -10.946 -10.257 135 HG3 PRO 14 HG1 PRO 14 16.037 -11.489 -8.599 136 HD2 PRO 14 HD2 PRO 14 16.490 -8.715 -9.620 137 HD3 PRO 14 HD1 PRO 14 15.467 -9.273 -8.278 138 H MET 15 HN MET 15 20.602 -9.887 -6.478 139 HA MET 15 HA MET 15 22.883 -9.830 -7.695 140 HB2 MET 15 HB2 MET 15 23.300 -7.551 -8.687 141 HB3 MET 15 HB1 MET 15 22.245 -8.566 -9.656 142 HG2 MET 15 HG2 MET 15 20.660 -6.950 -9.552 143 HG3 MET 15 HG1 MET 15 20.598 -7.149 -7.800 144 HE1 MET 15 HE1 MET 15 23.267 -4.444 -10.276 145 HE2 MET 15 HE2 MET 15 21.536 -4.433 -10.599 146 HE3 MET 15 HE3 MET 15 22.436 -5.944 -10.711 147 HA PRO 16 HA PRO 16 22.791 -7.496 -3.722 148 HB2 PRO 16 HB2 PRO 16 23.613 -9.473 -2.070 149 HB3 PRO 16 HB1 PRO 16 21.922 -9.315 -2.577 150 HG2 PRO 16 HG2 PRO 16 24.007 -11.203 -3.519 151 HG3 PRO 16 HG1 PRO 16 22.266 -11.451 -3.304 152 HD2 PRO 16 HD2 PRO 16 23.546 -10.929 -5.746 153 HD3 PRO 16 HD1 PRO 16 21.802 -10.772 -5.441 154 H PHE 17 HN PHE 17 24.643 -6.829 -5.395 155 HA PHE 17 HA PHE 17 27.126 -7.387 -5.756 156 HB2 PHE 17 HB2 PHE 17 25.889 -4.890 -4.896 157 HB3 PHE 17 HB1 PHE 17 27.612 -4.965 -4.530 158 HD1 PHE 17 HD1 PHE 17 25.109 -5.356 -7.259 159 HD2 PHE 17 HD2 PHE 17 29.250 -4.822 -6.250 160 HE1 PHE 17 HE1 PHE 17 25.637 -4.942 -9.646 161 HE2 PHE 17 HE2 PHE 17 29.778 -4.407 -8.638 162 HZ PHE 17 HZ PHE 17 27.971 -4.467 -10.335 Start of MODEL 26 1 H1 LYS 1 HT1 LYS 1 9.231 -16.709 17.357 2 H2 LYS 1 HT2 LYS 1 8.576 -15.141 17.347 3 H3 LYS 1 HT3 LYS 1 9.902 -15.505 18.345 4 HA LYS 1 HA LYS 1 10.417 -14.236 16.246 5 HB2 LYS 1 HB2 LYS 1 11.905 -15.924 17.716 6 HB3 LYS 1 HB1 LYS 1 11.914 -16.813 16.192 7 HG2 LYS 1 HG2 LYS 1 12.607 -14.661 15.051 8 HG3 LYS 1 HG1 LYS 1 12.820 -13.961 16.656 9 HD2 LYS 1 HD2 LYS 1 14.406 -15.817 17.203 10 HD3 LYS 1 HD1 LYS 1 14.264 -16.380 15.538 11 HE2 LYS 1 HE2 LYS 1 14.797 -13.634 15.324 12 HE3 LYS 1 HE1 LYS 1 15.867 -14.206 16.604 13 HZ1 LYS 1 HZ1 LYS 1 15.904 -14.782 13.781 14 HZ2 LYS 1 HZ2 LYS 1 16.069 -16.159 14.762 15 HZ3 LYS 1 HZ3 LYS 1 17.157 -14.863 14.922 16 H PHE 2 HN PHE 2 8.123 -16.326 15.859 17 HA PHE 2 HA PHE 2 8.138 -18.058 13.903 18 HB2 PHE 2 HB2 PHE 2 6.027 -17.272 14.603 19 HB3 PHE 2 HB1 PHE 2 6.368 -15.628 14.064 20 HD1 PHE 2 HD2 PHE 2 6.029 -19.130 12.780 21 HD2 PHE 2 HD1 PHE 2 5.706 -14.934 11.922 22 HE1 PHE 2 HE2 PHE 2 5.058 -19.658 10.559 23 HE2 PHE 2 HE1 PHE 2 4.736 -15.462 9.702 24 HZ PHE 2 HZ PHE 2 4.411 -17.824 9.021 25 H ARG 3 HN ARG 3 8.188 -14.597 13.065 26 HA ARG 3 HA ARG 3 9.527 -13.531 11.464 27 HB2 ARG 3 HB2 ARG 3 10.857 -15.783 11.354 28 HB3 ARG 3 HB1 ARG 3 9.891 -16.076 9.910 29 HG2 ARG 3 HG2 ARG 3 11.556 -13.577 10.375 30 HG3 ARG 3 HG1 ARG 3 12.087 -14.965 9.432 31 HD2 ARG 3 HD2 ARG 3 11.224 -13.594 7.765 32 HD3 ARG 3 HD1 ARG 3 9.826 -14.595 8.135 33 HE ARG 3 HE ARG 3 8.791 -12.729 9.091 34 HH11 ARG 3 HH21 ARG 3 12.114 -12.128 8.350 35 HH12 ARG 3 HH22 ARG 3 12.005 -10.419 8.611 36 HH21 ARG 3 HH11 ARG 3 8.639 -10.495 9.437 37 HH22 ARG 3 HH12 ARG 3 10.036 -9.494 9.226 38 H ARG 4 HN ARG 4 7.551 -12.551 10.990 39 HA ARG 4 HA ARG 4 5.305 -13.140 9.795 40 HB2 ARG 4 HB2 ARG 4 6.172 -10.822 10.132 41 HB3 ARG 4 HB1 ARG 4 7.053 -10.979 8.613 42 HG2 ARG 4 HG2 ARG 4 5.190 -10.290 7.549 43 HG3 ARG 4 HG1 ARG 4 4.431 -11.808 8.023 44 HD2 ARG 4 HD2 ARG 4 3.837 -10.701 10.226 45 HD3 ARG 4 HD1 ARG 4 4.372 -9.180 9.518 46 HE ARG 4 HE ARG 4 2.374 -9.115 8.355 47 HH11 ARG 4 HH21 ARG 4 3.108 -12.354 9.327 48 HH12 ARG 4 HH22 ARG 4 1.623 -13.017 8.728 49 HH21 ARG 4 HH11 ARG 4 0.429 -9.977 7.563 50 HH22 ARG 4 HH12 ARG 4 0.107 -11.671 7.730 51 H GLN 5 HN GLN 5 8.226 -12.704 7.820 52 HA GLN 5 HA GLN 5 8.482 -14.728 6.214 53 HB2 GLN 5 HB2 GLN 5 6.998 -14.359 4.186 54 HB3 GLN 5 HB1 GLN 5 6.175 -15.030 5.585 55 HG2 GLN 5 HG2 GLN 5 4.751 -13.269 5.580 56 HG3 GLN 5 HG1 GLN 5 6.110 -12.165 5.783 57 HE21 GLN 5 HE21 GLN 5 5.608 -10.549 4.261 58 HE22 GLN 5 HE22 GLN 5 5.372 -10.853 2.606 59 H ARG 6 HN ARG 6 7.973 -11.317 6.277 60 HA ARG 6 HA ARG 6 8.755 -10.003 4.205 61 HB2 ARG 6 HB2 ARG 6 8.913 -9.091 6.493 62 HB3 ARG 6 HB1 ARG 6 10.469 -9.897 6.690 63 HG2 ARG 6 HG2 ARG 6 11.495 -8.561 5.014 64 HG3 ARG 6 HG1 ARG 6 9.941 -7.993 4.404 65 HD2 ARG 6 HD2 ARG 6 10.988 -6.237 5.742 66 HD3 ARG 6 HD1 ARG 6 9.544 -6.828 6.560 67 HE ARG 6 HE ARG 6 11.809 -8.280 7.457 68 HH11 ARG 6 HH21 ARG 6 10.294 -5.172 7.602 69 HH12 ARG 6 HH22 ARG 6 10.956 -4.767 9.150 70 HH21 ARG 6 HH11 ARG 6 12.689 -7.752 9.485 71 HH22 ARG 6 HH12 ARG 6 12.313 -6.227 10.216 72 HA PRO 7 HA PRO 7 12.341 -12.569 2.912 73 HB2 PRO 7 HB2 PRO 7 11.525 -13.054 0.363 74 HB3 PRO 7 HB1 PRO 7 10.980 -14.019 1.748 75 HG2 PRO 7 HG2 PRO 7 9.522 -12.037 0.151 76 HG3 PRO 7 HG1 PRO 7 8.906 -13.365 1.145 77 HD2 PRO 7 HD2 PRO 7 9.040 -10.578 1.836 78 HD3 PRO 7 HD1 PRO 7 8.472 -11.921 2.851 79 H ARG 8 HN ARG 8 13.762 -10.815 2.951 80 HA ARG 8 HA ARG 8 14.066 -8.472 1.877 81 HB2 ARG 8 HB2 ARG 8 16.435 -9.266 1.008 82 HB3 ARG 8 HB1 ARG 8 16.058 -9.234 2.731 83 HG2 ARG 8 HG2 ARG 8 15.833 -11.543 2.867 84 HG3 ARG 8 HG1 ARG 8 15.415 -11.705 1.161 85 HD2 ARG 8 HD2 ARG 8 17.733 -11.166 0.531 86 HD3 ARG 8 HD1 ARG 8 18.158 -10.977 2.229 87 HE ARG 8 HE ARG 8 18.319 -13.280 2.362 88 HH11 ARG 8 HH21 ARG 8 16.352 -12.350 -0.330 89 HH12 ARG 8 HH22 ARG 8 16.145 -13.967 -0.914 90 HH21 ARG 8 HH11 ARG 8 18.047 -15.403 1.605 91 HH22 ARG 8 HH12 ARG 8 17.105 -15.697 0.182 92 H LEU 9 HN LEU 9 12.512 -8.278 0.162 93 HA LEU 9 HA LEU 9 12.018 -9.269 -2.168 94 HB2 LEU 9 HB2 LEU 9 12.498 -6.499 -1.362 95 HB3 LEU 9 HB1 LEU 9 12.662 -6.757 -3.097 96 HG LEU 9 HG LEU 9 10.323 -6.182 -2.377 97 HD11 LEU 9 HD11 LEU 9 9.724 -8.812 -3.336 98 HD12 LEU 9 HD12 LEU 9 11.204 -8.261 -4.120 99 HD13 LEU 9 HD13 LEU 9 9.733 -7.295 -4.236 100 HD21 LEU 9 HD21 LEU 9 9.196 -7.378 -0.803 101 HD22 LEU 9 HD22 LEU 9 10.803 -7.890 -0.293 102 HD23 LEU 9 HD23 LEU 9 9.851 -8.917 -1.365 103 H SER 10 HN SER 10 12.873 -9.911 -4.036 104 HA SER 10 HA SER 10 14.746 -9.205 -5.697 105 HB2 SER 10 HB2 SER 10 16.907 -10.397 -4.845 106 HB3 SER 10 HB1 SER 10 16.558 -8.772 -4.270 107 HG SER 10 HG SER 10 16.130 -11.255 -2.970 108 H HIS 11 HN HIS 11 15.174 -10.717 -7.219 109 HA HIS 11 HA HIS 11 15.695 -13.243 -7.449 110 HB2 HIS 11 HB2 HIS 11 13.509 -14.555 -7.340 111 HB3 HIS 11 HB1 HIS 11 14.208 -14.135 -5.783 112 HD2 HIS 11 HD2 HIS 11 11.306 -14.276 -4.994 113 HE1 HIS 11 HE1 HIS 11 10.555 -10.402 -6.495 114 HE2 HIS 11 HE2 HIS 11 9.642 -12.264 -5.029 115 H LYS 12 HN LYS 12 16.077 -12.162 -9.409 116 HA LYS 12 HA LYS 12 15.086 -12.900 -11.684 117 HB2 LYS 12 HB2 LYS 12 13.309 -11.275 -12.431 118 HB3 LYS 12 HB1 LYS 12 12.751 -12.454 -11.258 119 HG2 LYS 12 HG2 LYS 12 12.103 -10.754 -9.908 120 HG3 LYS 12 HG1 LYS 12 13.782 -10.217 -9.805 121 HD2 LYS 12 HD2 LYS 12 13.515 -8.887 -11.838 122 HD3 LYS 12 HD1 LYS 12 11.864 -9.476 -12.034 123 HE2 LYS 12 HE2 LYS 12 12.169 -8.435 -9.374 124 HE3 LYS 12 HE1 LYS 12 12.736 -7.230 -10.530 125 HZ1 LYS 12 HZ1 LYS 12 10.197 -8.659 -10.976 126 HZ2 LYS 12 HZ2 LYS 12 10.697 -7.154 -11.584 127 HZ3 LYS 12 HZ3 LYS 12 10.252 -7.309 -9.952 128 H GLY 13 HN GLY 13 17.207 -11.403 -10.396 129 HA2 GLY 13 HA2 GLY 13 18.526 -10.164 -12.324 130 HA3 GLY 13 HA1 GLY 13 17.355 -8.911 -11.929 131 HA PRO 14 HA PRO 14 19.392 -7.190 -8.452 132 HB2 PRO 14 HB2 PRO 14 17.688 -8.826 -6.606 133 HB3 PRO 14 HB1 PRO 14 18.054 -7.090 -6.560 134 HG2 PRO 14 HG2 PRO 14 15.722 -8.037 -7.482 135 HG3 PRO 14 HG1 PRO 14 16.482 -6.576 -8.134 136 HD2 PRO 14 HD2 PRO 14 16.165 -9.227 -9.398 137 HD3 PRO 14 HD1 PRO 14 16.493 -7.652 -10.152 138 H MET 15 HN MET 15 21.448 -7.866 -8.200 139 HA MET 15 HA MET 15 21.959 -10.615 -7.281 140 HB2 MET 15 HB2 MET 15 24.384 -9.263 -7.891 141 HB3 MET 15 HB1 MET 15 23.623 -10.583 -8.777 142 HG2 MET 15 HG2 MET 15 22.228 -8.937 -10.002 143 HG3 MET 15 HG1 MET 15 23.044 -7.629 -9.148 144 HE1 MET 15 HE1 MET 15 25.354 -7.315 -8.975 145 HE2 MET 15 HE2 MET 15 26.506 -7.461 -10.300 146 HE3 MET 15 HE3 MET 15 26.290 -8.801 -9.177 147 HA PRO 16 HA PRO 16 23.402 -9.841 -3.209 148 HB2 PRO 16 HB2 PRO 16 26.201 -10.204 -4.216 149 HB3 PRO 16 HB1 PRO 16 25.411 -10.928 -2.804 150 HG2 PRO 16 HG2 PRO 16 25.784 -12.260 -5.119 151 HG3 PRO 16 HG1 PRO 16 24.425 -12.571 -4.028 152 HD2 PRO 16 HD2 PRO 16 24.398 -11.352 -6.698 153 HD3 PRO 16 HD1 PRO 16 23.042 -11.983 -5.740 154 H PHE 17 HN PHE 17 25.272 -8.343 -5.800 155 HA PHE 17 HA PHE 17 25.567 -6.028 -6.140 156 HB2 PHE 17 HB2 PHE 17 24.017 -5.662 -4.085 157 HB3 PHE 17 HB1 PHE 17 25.530 -5.504 -3.187 158 HD1 PHE 17 HD2 PHE 17 23.944 -4.322 -6.376 159 HD2 PHE 17 HD1 PHE 17 26.528 -3.394 -3.072 160 HE1 PHE 17 HE2 PHE 17 24.191 -2.004 -7.220 161 HE2 PHE 17 HE1 PHE 17 26.774 -1.076 -3.915 162 HZ PHE 17 HZ PHE 17 25.606 -0.380 -5.988 Start of MODEL 27 1 H1 LYS 1 HT1 LYS 1 -0.511 13.009 -23.150 2 H2 LYS 1 HT2 LYS 1 -0.519 11.325 -23.369 3 H3 LYS 1 HT3 LYS 1 0.209 12.332 -24.528 4 HA LYS 1 HA LYS 1 2.025 12.806 -23.201 5 HB2 LYS 1 HB2 LYS 1 0.109 12.811 -21.166 6 HB3 LYS 1 HB1 LYS 1 1.206 11.502 -20.727 7 HG2 LYS 1 HG2 LYS 1 2.114 13.498 -19.756 8 HG3 LYS 1 HG1 LYS 1 3.123 13.117 -21.151 9 HD2 LYS 1 HD2 LYS 1 1.055 14.692 -22.191 10 HD3 LYS 1 HD1 LYS 1 1.479 15.466 -20.664 11 HE2 LYS 1 HE2 LYS 1 3.344 14.798 -22.956 12 HE3 LYS 1 HE1 LYS 1 2.908 16.403 -22.369 13 HZ1 LYS 1 HZ1 LYS 1 5.086 15.059 -21.594 14 HZ2 LYS 1 HZ2 LYS 1 3.996 14.620 -20.368 15 HZ3 LYS 1 HZ3 LYS 1 4.331 16.259 -20.664 16 H PHE 2 HN PHE 2 3.747 11.401 -23.082 17 HA PHE 2 HA PHE 2 3.122 8.583 -23.618 18 HB2 PHE 2 HB2 PHE 2 4.684 9.940 -25.102 19 HB3 PHE 2 HB1 PHE 2 5.833 9.908 -23.763 20 HD1 PHE 2 HD2 PHE 2 6.710 7.730 -22.913 21 HD2 PHE 2 HD1 PHE 2 4.269 7.986 -26.438 22 HE1 PHE 2 HE2 PHE 2 7.425 5.449 -23.574 23 HE2 PHE 2 HE1 PHE 2 4.983 5.705 -27.099 24 HZ PHE 2 HZ PHE 2 6.562 4.436 -25.667 25 H ARG 3 HN ARG 3 5.394 10.485 -21.646 26 HA ARG 3 HA ARG 3 5.886 10.201 -19.371 27 HB2 ARG 3 HB2 ARG 3 3.838 8.563 -19.348 28 HB3 ARG 3 HB1 ARG 3 5.089 7.319 -19.415 29 HG2 ARG 3 HG2 ARG 3 6.167 8.823 -17.495 30 HG3 ARG 3 HG1 ARG 3 4.483 9.288 -17.254 31 HD2 ARG 3 HD2 ARG 3 3.984 6.753 -17.308 32 HD3 ARG 3 HD1 ARG 3 5.716 6.545 -17.068 33 HE ARG 3 HE ARG 3 3.803 7.479 -15.105 34 HH11 ARG 3 HH21 ARG 3 7.098 7.434 -16.162 35 HH12 ARG 3 HH22 ARG 3 7.753 7.709 -14.581 36 HH21 ARG 3 HH11 ARG 3 4.656 7.843 -13.029 37 HH22 ARG 3 HH12 ARG 3 6.370 7.946 -12.809 38 H ARG 4 HN ARG 4 8.027 10.438 -19.928 39 HA ARG 4 HA ARG 4 9.533 8.070 -20.798 40 HB2 ARG 4 HB2 ARG 4 10.458 10.937 -20.487 41 HB3 ARG 4 HB1 ARG 4 11.355 9.624 -21.246 42 HG2 ARG 4 HG2 ARG 4 8.618 10.150 -22.305 43 HG3 ARG 4 HG1 ARG 4 9.851 11.358 -22.660 44 HD2 ARG 4 HD2 ARG 4 11.311 9.617 -23.588 45 HD3 ARG 4 HD1 ARG 4 10.106 8.389 -23.204 46 HE ARG 4 HE ARG 4 8.889 10.373 -24.792 47 HH11 ARG 4 HH21 ARG 4 11.298 7.896 -24.957 48 HH12 ARG 4 HH22 ARG 4 11.070 7.595 -26.647 49 HH21 ARG 4 HH11 ARG 4 8.585 9.987 -27.007 50 HH22 ARG 4 HH12 ARG 4 9.534 8.780 -27.808 51 H GLN 5 HN GLN 5 9.605 6.886 -18.897 52 HA GLN 5 HA GLN 5 11.638 6.695 -17.282 53 HB2 GLN 5 HB2 GLN 5 11.151 7.965 -15.149 54 HB3 GLN 5 HB1 GLN 5 11.648 9.000 -16.471 55 HG2 GLN 5 HG2 GLN 5 8.837 8.750 -16.694 56 HG3 GLN 5 HG1 GLN 5 9.165 8.991 -14.983 57 HE21 GLN 5 HE21 GLN 5 8.797 10.615 -17.957 58 HE22 GLN 5 HE22 GLN 5 9.438 12.115 -17.485 59 H ARG 6 HN ARG 6 10.784 6.285 -14.712 60 HA ARG 6 HA ARG 6 8.506 5.387 -13.830 61 HB2 ARG 6 HB2 ARG 6 9.193 3.616 -16.149 62 HB3 ARG 6 HB1 ARG 6 8.592 2.832 -14.702 63 HG2 ARG 6 HG2 ARG 6 6.498 3.766 -14.863 64 HG3 ARG 6 HG1 ARG 6 7.081 5.229 -15.647 65 HD2 ARG 6 HD2 ARG 6 5.734 3.394 -17.011 66 HD3 ARG 6 HD1 ARG 6 7.061 4.277 -17.754 67 HE ARG 6 HE ARG 6 8.203 2.270 -17.887 68 HH11 ARG 6 HH21 ARG 6 5.769 2.117 -15.432 69 HH12 ARG 6 HH22 ARG 6 6.045 0.445 -15.070 70 HH21 ARG 6 HH11 ARG 6 8.575 0.082 -17.413 71 HH22 ARG 6 HH12 ARG 6 7.635 -0.706 -16.190 72 HA PRO 7 HA PRO 7 11.237 3.674 -10.852 73 HB2 PRO 7 HB2 PRO 7 9.628 1.801 -9.619 74 HB3 PRO 7 HB1 PRO 7 9.555 3.545 -9.307 75 HG2 PRO 7 HG2 PRO 7 7.806 1.849 -11.006 76 HG3 PRO 7 HG1 PRO 7 7.390 3.231 -9.979 77 HD2 PRO 7 HD2 PRO 7 7.593 3.430 -12.691 78 HD3 PRO 7 HD1 PRO 7 7.962 4.783 -11.601 79 H ARG 8 HN ARG 8 9.220 0.961 -11.962 80 HA ARG 8 HA ARG 8 10.423 -0.581 -13.618 81 HB2 ARG 8 HB2 ARG 8 12.177 -1.989 -12.600 82 HB3 ARG 8 HB1 ARG 8 12.701 -0.322 -12.704 83 HG2 ARG 8 HG2 ARG 8 11.582 -0.303 -10.220 84 HG3 ARG 8 HG1 ARG 8 12.070 -1.986 -10.318 85 HD2 ARG 8 HD2 ARG 8 14.347 -1.027 -11.157 86 HD3 ARG 8 HD1 ARG 8 13.794 0.469 -10.414 87 HE ARG 8 HE ARG 8 13.438 -1.610 -8.556 88 HH11 ARG 8 HH21 ARG 8 15.953 0.083 -10.225 89 HH12 ARG 8 HH22 ARG 8 17.112 -0.103 -8.952 90 HH21 ARG 8 HH11 ARG 8 14.949 -1.851 -6.880 91 HH22 ARG 8 HH12 ARG 8 16.544 -1.198 -7.058 92 H LEU 9 HN LEU 9 8.040 -0.689 -12.747 93 HA LEU 9 HA LEU 9 6.817 -1.966 -10.864 94 HB2 LEU 9 HB2 LEU 9 6.564 -3.280 -13.556 95 HB3 LEU 9 HB1 LEU 9 5.306 -2.950 -12.364 96 HG LEU 9 HG LEU 9 6.798 -0.920 -14.047 97 HD11 LEU 9 HD11 LEU 9 3.906 -0.783 -14.037 98 HD12 LEU 9 HD12 LEU 9 4.441 -2.403 -14.487 99 HD13 LEU 9 HD13 LEU 9 5.001 -1.004 -15.403 100 HD21 LEU 9 HD21 LEU 9 5.153 0.673 -12.864 101 HD22 LEU 9 HD22 LEU 9 6.535 0.116 -11.923 102 HD23 LEU 9 HD23 LEU 9 4.949 -0.613 -11.675 103 H SER 10 HN SER 10 8.320 -4.112 -13.290 104 HA SER 10 HA SER 10 8.640 -6.151 -11.184 105 HB2 SER 10 HB2 SER 10 9.004 -6.646 -14.125 106 HB3 SER 10 HB1 SER 10 8.560 -7.785 -12.857 107 HG SER 10 HG SER 10 6.557 -6.773 -12.713 108 H HIS 11 HN HIS 11 10.559 -7.702 -12.372 109 HA HIS 11 HA HIS 11 12.835 -7.133 -13.455 110 HB2 HIS 11 HB2 HIS 11 14.354 -6.048 -11.731 111 HB3 HIS 11 HB1 HIS 11 13.216 -4.956 -12.507 112 HD2 HIS 11 HD2 HIS 11 13.689 -3.601 -9.815 113 HE1 HIS 11 HE1 HIS 11 10.777 -6.043 -7.979 114 HE2 HIS 11 HE2 HIS 11 12.163 -3.931 -7.723 115 H LYS 12 HN LYS 12 13.268 -9.248 -13.380 116 HA LYS 12 HA LYS 12 13.512 -10.550 -10.748 117 HB2 LYS 12 HB2 LYS 12 13.135 -11.599 -13.548 118 HB3 LYS 12 HB1 LYS 12 13.641 -12.650 -12.224 119 HG2 LYS 12 HG2 LYS 12 11.590 -12.607 -11.237 120 HG3 LYS 12 HG1 LYS 12 11.343 -10.900 -11.604 121 HD2 LYS 12 HD2 LYS 12 10.787 -11.440 -13.921 122 HD3 LYS 12 HD1 LYS 12 11.128 -13.146 -13.629 123 HE2 LYS 12 HE2 LYS 12 9.209 -11.963 -11.733 124 HE3 LYS 12 HE1 LYS 12 8.644 -12.001 -13.403 125 HZ1 LYS 12 HZ1 LYS 12 9.854 -14.436 -12.964 126 HZ2 LYS 12 HZ2 LYS 12 8.187 -14.131 -13.089 127 HZ3 LYS 12 HZ3 LYS 12 8.940 -14.143 -11.565 128 H GLY 13 HN GLY 13 15.546 -8.820 -11.215 129 HA2 GLY 13 HA2 GLY 13 17.818 -10.640 -11.705 130 HA3 GLY 13 HA1 GLY 13 17.786 -9.051 -12.460 131 HA PRO 14 HA PRO 14 18.243 -8.118 -7.804 132 HB2 PRO 14 HB2 PRO 14 18.294 -10.181 -6.029 133 HB3 PRO 14 HB1 PRO 14 16.788 -9.424 -6.583 134 HG2 PRO 14 HG2 PRO 14 18.020 -11.999 -7.388 135 HG3 PRO 14 HG1 PRO 14 16.312 -11.564 -7.215 136 HD2 PRO 14 HD2 PRO 14 17.674 -11.713 -9.640 137 HD3 PRO 14 HD1 PRO 14 16.164 -10.816 -9.377 138 H MET 15 HN MET 15 20.314 -7.456 -7.748 139 HA MET 15 HA MET 15 22.480 -9.448 -7.884 140 HB2 MET 15 HB2 MET 15 22.241 -6.560 -8.612 141 HB3 MET 15 HB1 MET 15 23.827 -7.220 -8.210 142 HG2 MET 15 HG2 MET 15 22.035 -8.651 -10.160 143 HG3 MET 15 HG1 MET 15 23.043 -7.307 -10.694 144 HE1 MET 15 HE1 MET 15 25.519 -7.127 -10.426 145 HE2 MET 15 HE2 MET 15 25.072 -7.924 -11.933 146 HE3 MET 15 HE3 MET 15 26.446 -8.518 -11.006 147 HA PRO 16 HA PRO 16 22.801 -8.104 -3.506 148 HB2 PRO 16 HB2 PRO 16 23.784 -10.411 -2.474 149 HB3 PRO 16 HB1 PRO 16 22.064 -10.194 -2.843 150 HG2 PRO 16 HG2 PRO 16 24.144 -11.685 -4.336 151 HG3 PRO 16 HG1 PRO 16 22.420 -12.036 -4.135 152 HD2 PRO 16 HD2 PRO 16 23.581 -10.853 -6.394 153 HD3 PRO 16 HD1 PRO 16 21.852 -10.833 -5.989 154 H PHE 17 HN PHE 17 24.748 -7.547 -5.603 155 HA PHE 17 HA PHE 17 27.314 -8.086 -4.258 156 HB2 PHE 17 HB2 PHE 17 26.478 -7.758 -7.045 157 HB3 PHE 17 HB1 PHE 17 27.904 -6.806 -6.631 158 HD1 PHE 17 HD2 PHE 17 29.871 -7.963 -5.511 159 HD2 PHE 17 HD1 PHE 17 26.607 -10.116 -7.291 160 HE1 PHE 17 HE2 PHE 17 31.264 -10.014 -5.583 161 HE2 PHE 17 HE1 PHE 17 28.000 -12.167 -7.362 162 HZ PHE 17 HZ PHE 17 30.327 -12.116 -6.508 Start of MODEL 28 1 H1 LYS 1 HT1 LYS 1 -2.119 -1.734 6.503 2 H2 LYS 1 HT2 LYS 1 -3.661 -2.356 6.849 3 H3 LYS 1 HT3 LYS 1 -2.763 -2.977 5.547 4 HA LYS 1 HA LYS 1 -2.282 -3.325 8.444 5 HB2 LYS 1 HB2 LYS 1 -3.506 -4.870 6.410 6 HB3 LYS 1 HB1 LYS 1 -1.960 -5.644 6.762 7 HG2 LYS 1 HG2 LYS 1 -2.512 -5.607 9.182 8 HG3 LYS 1 HG1 LYS 1 -4.080 -4.896 8.797 9 HD2 LYS 1 HD2 LYS 1 -4.294 -6.969 7.184 10 HD3 LYS 1 HD1 LYS 1 -3.078 -7.671 8.253 11 HE2 LYS 1 HE2 LYS 1 -4.557 -7.087 10.203 12 HE3 LYS 1 HE1 LYS 1 -5.797 -6.596 9.050 13 HZ1 LYS 1 HZ1 LYS 1 -5.454 -8.908 8.060 14 HZ2 LYS 1 HZ2 LYS 1 -6.308 -8.794 9.525 15 HZ3 LYS 1 HZ3 LYS 1 -4.683 -9.288 9.523 16 H PHE 2 HN PHE 2 -0.254 -3.172 9.086 17 HA PHE 2 HA PHE 2 1.979 -2.374 7.994 18 HB2 PHE 2 HB2 PHE 2 3.217 -4.263 9.337 19 HB3 PHE 2 HB1 PHE 2 2.283 -3.031 10.185 20 HD1 PHE 2 HD2 PHE 2 -0.129 -3.552 10.831 21 HD2 PHE 2 HD1 PHE 2 2.629 -6.554 9.478 22 HE1 PHE 2 HE2 PHE 2 -1.578 -5.317 11.795 23 HE2 PHE 2 HE1 PHE 2 1.180 -8.320 10.445 24 HZ PHE 2 HZ PHE 2 -0.923 -7.700 11.603 25 H ARG 3 HN ARG 3 1.440 -5.893 7.975 26 HA ARG 3 HA ARG 3 1.612 -7.376 6.171 27 HB2 ARG 3 HB2 ARG 3 1.674 -5.269 4.634 28 HB3 ARG 3 HB1 ARG 3 3.420 -5.487 4.696 29 HG2 ARG 3 HG2 ARG 3 2.342 -8.056 4.175 30 HG3 ARG 3 HG1 ARG 3 1.478 -6.938 3.125 31 HD2 ARG 3 HD2 ARG 3 4.447 -7.419 3.295 32 HD3 ARG 3 HD1 ARG 3 3.399 -7.622 1.906 33 HE ARG 3 HE ARG 3 3.177 -5.172 1.828 34 HH11 ARG 3 HH21 ARG 3 5.763 -6.506 3.709 35 HH12 ARG 3 HH22 ARG 3 6.728 -5.076 3.624 36 HH21 ARG 3 HH11 ARG 3 4.439 -3.307 1.719 37 HH22 ARG 3 HH12 ARG 3 5.983 -3.265 2.502 38 H ARG 4 HN ARG 4 2.823 -8.915 7.070 39 HA ARG 4 HA ARG 4 5.004 -9.057 8.504 40 HB2 ARG 4 HB2 ARG 4 3.909 -10.783 6.457 41 HB3 ARG 4 HB1 ARG 4 5.662 -10.953 6.558 42 HG2 ARG 4 HG2 ARG 4 4.563 -12.502 8.116 43 HG3 ARG 4 HG1 ARG 4 5.479 -11.286 9.005 44 HD2 ARG 4 HD2 ARG 4 2.812 -10.315 8.494 45 HD3 ARG 4 HD1 ARG 4 2.731 -11.894 9.270 46 HE ARG 4 HE ARG 4 4.607 -10.117 10.546 47 HH11 ARG 4 HH21 ARG 4 1.290 -11.054 10.241 48 HH12 ARG 4 HH22 ARG 4 0.843 -10.501 11.820 49 HH21 ARG 4 HH11 ARG 4 4.029 -9.388 12.619 50 HH22 ARG 4 HH12 ARG 4 2.394 -9.558 13.166 51 H GLN 5 HN GLN 5 6.516 -7.443 8.355 52 HA GLN 5 HA GLN 5 7.802 -6.038 6.611 53 HB2 GLN 5 HB2 GLN 5 10.001 -6.526 7.696 54 HB3 GLN 5 HB1 GLN 5 8.688 -6.237 8.842 55 HG2 GLN 5 HG2 GLN 5 8.734 -9.019 8.123 56 HG3 GLN 5 HG1 GLN 5 10.341 -8.530 8.661 57 HE21 GLN 5 HE21 GLN 5 7.181 -9.368 9.742 58 HE22 GLN 5 HE22 GLN 5 7.383 -8.934 11.371 59 H ARG 6 HN ARG 6 7.408 -6.995 4.515 60 HA ARG 6 HA ARG 6 9.277 -9.128 3.741 61 HB2 ARG 6 HB2 ARG 6 6.595 -8.778 3.186 62 HB3 ARG 6 HB1 ARG 6 7.381 -8.233 1.706 63 HG2 ARG 6 HG2 ARG 6 7.079 -10.570 1.413 64 HG3 ARG 6 HG1 ARG 6 8.778 -10.387 1.847 65 HD2 ARG 6 HD2 ARG 6 7.554 -10.602 4.312 66 HD3 ARG 6 HD1 ARG 6 6.597 -11.697 3.318 67 HE ARG 6 HE ARG 6 9.226 -12.185 4.253 68 HH11 ARG 6 HH21 ARG 6 7.228 -12.444 1.440 69 HH12 ARG 6 HH22 ARG 6 8.076 -13.809 0.794 70 HH21 ARG 6 HH11 ARG 6 10.342 -13.977 3.413 71 HH22 ARG 6 HH12 ARG 6 9.839 -14.677 1.911 72 HA PRO 7 HA PRO 7 11.307 -5.501 1.825 73 HB2 PRO 7 HB2 PRO 7 13.844 -6.458 1.818 74 HB3 PRO 7 HB1 PRO 7 13.086 -5.784 3.271 75 HG2 PRO 7 HG2 PRO 7 13.586 -8.608 2.536 76 HG3 PRO 7 HG1 PRO 7 13.592 -7.833 4.127 77 HD2 PRO 7 HD2 PRO 7 11.491 -9.362 3.069 78 HD3 PRO 7 HD1 PRO 7 11.370 -8.257 4.455 79 H ARG 8 HN ARG 8 12.630 -5.223 -0.160 80 HA ARG 8 HA ARG 8 11.738 -5.970 -2.479 81 HB2 ARG 8 HB2 ARG 8 14.700 -6.281 -1.983 82 HB3 ARG 8 HB1 ARG 8 13.904 -5.804 -3.485 83 HG2 ARG 8 HG2 ARG 8 12.932 -4.012 -1.559 84 HG3 ARG 8 HG1 ARG 8 14.655 -4.160 -1.211 85 HD2 ARG 8 HD2 ARG 8 14.278 -2.372 -2.846 86 HD3 ARG 8 HD1 ARG 8 15.165 -3.701 -3.589 87 HE ARG 8 HE ARG 8 12.495 -4.225 -4.092 88 HH11 ARG 8 HH21 ARG 8 14.752 -1.667 -4.670 89 HH12 ARG 8 HH22 ARG 8 13.999 -1.149 -6.142 90 HH21 ARG 8 HH11 ARG 8 11.501 -3.551 -6.021 91 HH22 ARG 8 HH12 ARG 8 12.159 -2.216 -6.906 92 H LEU 9 HN LEU 9 14.399 -8.006 -1.297 93 HA LEU 9 HA LEU 9 14.593 -10.114 -2.777 94 HB2 LEU 9 HB2 LEU 9 13.843 -10.731 0.066 95 HB3 LEU 9 HB1 LEU 9 15.080 -11.482 -0.945 96 HG LEU 9 HG LEU 9 15.131 -8.685 0.219 97 HD11 LEU 9 HD11 LEU 9 16.717 -9.471 1.688 98 HD12 LEU 9 HD12 LEU 9 17.318 -10.682 0.555 99 HD13 LEU 9 HD13 LEU 9 15.824 -10.973 1.448 100 HD21 LEU 9 HD21 LEU 9 16.120 -8.394 -1.893 101 HD22 LEU 9 HD22 LEU 9 16.787 -10.026 -1.910 102 HD23 LEU 9 HD23 LEU 9 17.503 -8.791 -0.875 103 H SER 10 HN SER 10 13.101 -10.945 -4.133 104 HA SER 10 HA SER 10 10.474 -11.732 -3.048 105 HB2 SER 10 HB2 SER 10 10.534 -10.247 -5.058 106 HB3 SER 10 HB1 SER 10 11.349 -11.536 -5.938 107 HG SER 10 HG SER 10 9.040 -12.229 -4.564 108 H HIS 11 HN HIS 11 13.285 -13.082 -3.092 109 HA HIS 11 HA HIS 11 12.989 -15.596 -2.577 110 HB2 HIS 11 HB2 HIS 11 13.011 -16.911 -4.759 111 HB3 HIS 11 HB1 HIS 11 11.458 -16.208 -4.326 112 HD2 HIS 11 HD2 HIS 11 11.159 -16.293 -7.321 113 HE1 HIS 11 HE1 HIS 11 13.411 -12.754 -7.800 114 HE2 HIS 11 HE2 HIS 11 11.823 -14.366 -8.954 115 H LYS 12 HN LYS 12 14.627 -13.233 -4.254 116 HA LYS 12 HA LYS 12 16.956 -12.894 -4.049 117 HB2 LYS 12 HB2 LYS 12 17.192 -15.150 -2.852 118 HB3 LYS 12 HB1 LYS 12 17.394 -15.857 -4.455 119 HG2 LYS 12 HG2 LYS 12 19.537 -15.208 -4.538 120 HG3 LYS 12 HG1 LYS 12 19.106 -13.537 -4.192 121 HD2 LYS 12 HD2 LYS 12 19.348 -15.699 -2.080 122 HD3 LYS 12 HD1 LYS 12 20.632 -14.557 -2.478 123 HE2 LYS 12 HE2 LYS 12 19.687 -12.980 -1.183 124 HE3 LYS 12 HE1 LYS 12 18.170 -13.121 -2.068 125 HZ1 LYS 12 HZ1 LYS 12 18.325 -15.380 -0.512 126 HZ2 LYS 12 HZ2 LYS 12 17.326 -14.031 -0.249 127 HZ3 LYS 12 HZ3 LYS 12 18.848 -14.124 0.501 128 H GLY 13 HN GLY 13 18.456 -12.594 -5.738 129 HA2 GLY 13 HA2 GLY 13 18.863 -13.760 -8.102 130 HA3 GLY 13 HA1 GLY 13 17.307 -12.989 -8.390 131 HA PRO 14 HA PRO 14 18.822 -8.934 -9.147 132 HB2 PRO 14 HB2 PRO 14 18.236 -8.046 -6.353 133 HB3 PRO 14 HB1 PRO 14 17.763 -7.307 -7.895 134 HG2 PRO 14 HG2 PRO 14 16.039 -8.704 -6.402 135 HG3 PRO 14 HG1 PRO 14 15.975 -8.703 -8.172 136 HD2 PRO 14 HD2 PRO 14 16.843 -10.867 -6.334 137 HD3 PRO 14 HD1 PRO 14 16.211 -10.975 -7.991 138 H MET 15 HN MET 15 20.970 -8.850 -9.398 139 HA MET 15 HA MET 15 23.132 -9.682 -8.265 140 HB2 MET 15 HB2 MET 15 22.790 -6.739 -8.858 141 HB3 MET 15 HB1 MET 15 24.331 -7.592 -8.741 142 HG2 MET 15 HG2 MET 15 22.421 -8.909 -10.536 143 HG3 MET 15 HG1 MET 15 22.852 -7.281 -11.059 144 HE1 MET 15 HE1 MET 15 26.002 -6.919 -11.986 145 HE2 MET 15 HE2 MET 15 26.484 -7.243 -10.323 146 HE3 MET 15 HE3 MET 15 24.979 -6.385 -10.645 147 HA PRO 16 HA PRO 16 22.133 -8.537 -3.869 148 HB2 PRO 16 HB2 PRO 16 24.331 -10.529 -3.534 149 HB3 PRO 16 HB1 PRO 16 22.789 -10.392 -2.668 150 HG2 PRO 16 HG2 PRO 16 23.180 -12.260 -4.522 151 HG3 PRO 16 HG1 PRO 16 21.610 -11.464 -4.319 152 HD2 PRO 16 HD2 PRO 16 23.651 -11.083 -6.463 153 HD3 PRO 16 HD1 PRO 16 21.882 -10.933 -6.548 154 H PHE 17 HN PHE 17 24.966 -8.452 -5.806 155 HA PHE 17 HA PHE 17 26.550 -6.717 -5.876 156 HB2 PHE 17 HB2 PHE 17 26.205 -6.214 -2.926 157 HB3 PHE 17 HB1 PHE 17 26.915 -5.174 -4.148 158 HD1 PHE 17 HD1 PHE 17 25.035 -5.075 -6.323 159 HD2 PHE 17 HD2 PHE 17 24.249 -5.226 -2.102 160 HE1 PHE 17 HE1 PHE 17 22.848 -3.980 -6.694 161 HE2 PHE 17 HE2 PHE 17 22.058 -4.125 -2.475 162 HZ PHE 17 HZ PHE 17 21.357 -3.502 -4.771 Start of MODEL 29 1 H1 LYS 1 HT1 LYS 1 19.303 -13.159 -30.552 2 H2 LYS 1 HT2 LYS 1 19.152 -13.907 -32.070 3 H3 LYS 1 HT3 LYS 1 18.354 -14.555 -30.715 4 HA LYS 1 HA LYS 1 17.232 -12.903 -32.531 5 HB2 LYS 1 HB2 LYS 1 15.390 -12.782 -30.949 6 HB3 LYS 1 HB1 LYS 1 16.131 -14.379 -30.829 7 HG2 LYS 1 HG2 LYS 1 17.614 -13.169 -28.983 8 HG3 LYS 1 HG1 LYS 1 16.214 -12.099 -28.894 9 HD2 LYS 1 HD2 LYS 1 16.165 -15.117 -28.590 10 HD3 LYS 1 HD1 LYS 1 15.968 -13.941 -27.289 11 HE2 LYS 1 HE2 LYS 1 13.745 -14.218 -27.735 12 HE3 LYS 1 HE1 LYS 1 14.072 -13.060 -29.024 13 HZ1 LYS 1 HZ1 LYS 1 13.429 -15.848 -29.197 14 HZ2 LYS 1 HZ2 LYS 1 14.809 -15.440 -30.100 15 HZ3 LYS 1 HZ3 LYS 1 13.337 -14.640 -30.385 16 H PHE 2 HN PHE 2 17.559 -10.851 -33.043 17 HA PHE 2 HA PHE 2 19.087 -8.919 -32.164 18 HB2 PHE 2 HB2 PHE 2 17.069 -8.837 -33.859 19 HB3 PHE 2 HB1 PHE 2 16.264 -8.028 -32.511 20 HD1 PHE 2 HD1 PHE 2 17.587 -6.135 -31.335 21 HD2 PHE 2 HD2 PHE 2 18.488 -7.584 -35.271 22 HE1 PHE 2 HE1 PHE 2 18.829 -4.038 -31.816 23 HE2 PHE 2 HE2 PHE 2 19.720 -5.489 -35.762 24 HZ PHE 2 HZ PHE 2 19.888 -3.715 -34.037 25 H ARG 3 HN ARG 3 19.576 -7.933 -30.308 26 HA ARG 3 HA ARG 3 17.585 -7.942 -28.133 27 HB2 ARG 3 HB2 ARG 3 20.131 -8.842 -28.031 28 HB3 ARG 3 HB1 ARG 3 20.394 -7.158 -27.577 29 HG2 ARG 3 HG2 ARG 3 18.325 -7.598 -25.982 30 HG3 ARG 3 HG1 ARG 3 18.821 -9.280 -26.158 31 HD2 ARG 3 HD2 ARG 3 20.096 -8.645 -24.324 32 HD3 ARG 3 HD1 ARG 3 21.218 -8.305 -25.638 33 HE ARG 3 HE ARG 3 21.087 -6.077 -25.043 34 HH11 ARG 3 HH21 ARG 3 18.261 -7.772 -23.983 35 HH12 ARG 3 HH22 ARG 3 17.554 -6.392 -23.213 36 HH21 ARG 3 HH11 ARG 3 20.161 -4.261 -24.044 37 HH22 ARG 3 HH12 ARG 3 18.630 -4.404 -23.247 38 H ARG 4 HN ARG 4 17.739 -6.038 -26.661 39 HA ARG 4 HA ARG 4 18.629 -3.637 -26.640 40 HB2 ARG 4 HB2 ARG 4 17.472 -2.174 -28.309 41 HB3 ARG 4 HB1 ARG 4 18.654 -3.237 -29.052 42 HG2 ARG 4 HG2 ARG 4 17.010 -4.060 -30.382 43 HG3 ARG 4 HG1 ARG 4 16.201 -4.681 -28.945 44 HD2 ARG 4 HD2 ARG 4 14.625 -3.260 -30.047 45 HD3 ARG 4 HD1 ARG 4 15.199 -2.367 -28.643 46 HE ARG 4 HE ARG 4 16.165 -0.826 -30.094 47 HH11 ARG 4 HH21 ARG 4 15.379 -3.771 -31.733 48 HH12 ARG 4 HH22 ARG 4 15.742 -3.152 -33.310 49 HH21 ARG 4 HH11 ARG 4 16.644 -0.008 -32.160 50 HH22 ARG 4 HH12 ARG 4 16.459 -1.022 -33.551 51 H GLN 5 HN GLN 5 17.258 -1.932 -25.896 52 HA GLN 5 HA GLN 5 15.193 -1.020 -25.183 53 HB2 GLN 5 HB2 GLN 5 13.218 -2.176 -25.011 54 HB3 GLN 5 HB1 GLN 5 13.997 -3.086 -26.293 55 HG2 GLN 5 HG2 GLN 5 14.936 -4.502 -24.208 56 HG3 GLN 5 HG1 GLN 5 13.504 -3.836 -23.434 57 HE21 GLN 5 HE21 GLN 5 11.866 -3.803 -25.897 58 HE22 GLN 5 HE22 GLN 5 11.510 -5.425 -26.248 59 H ARG 6 HN ARG 6 13.948 -1.357 -22.996 60 HA ARG 6 HA ARG 6 15.209 -0.785 -20.824 61 HB2 ARG 6 HB2 ARG 6 13.197 -3.015 -21.026 62 HB3 ARG 6 HB1 ARG 6 13.769 -2.386 -19.480 63 HG2 ARG 6 HG2 ARG 6 12.535 -0.499 -19.670 64 HG3 ARG 6 HG1 ARG 6 13.000 -0.268 -21.356 65 HD2 ARG 6 HD2 ARG 6 11.336 -1.846 -22.102 66 HD3 ARG 6 HD1 ARG 6 10.964 -2.312 -20.445 67 HE ARG 6 HE ARG 6 9.958 -0.005 -21.835 68 HH11 ARG 6 HH21 ARG 6 10.878 -1.313 -18.766 69 HH12 ARG 6 HH22 ARG 6 9.850 -0.260 -17.853 70 HH21 ARG 6 HH11 ARG 6 8.612 1.383 -20.645 71 HH22 ARG 6 HH12 ARG 6 8.566 1.266 -18.918 72 HA PRO 7 HA PRO 7 18.253 -4.239 -20.741 73 HB2 PRO 7 HB2 PRO 7 20.450 -2.732 -20.166 74 HB3 PRO 7 HB1 PRO 7 19.845 -2.977 -21.814 75 HG2 PRO 7 HG2 PRO 7 19.653 -0.612 -20.064 76 HG3 PRO 7 HG1 PRO 7 19.698 -0.716 -21.830 77 HD2 PRO 7 HD2 PRO 7 17.399 -0.312 -20.240 78 HD3 PRO 7 HD1 PRO 7 17.420 -0.720 -21.969 79 H ARG 8 HN ARG 8 19.391 -5.194 -19.000 80 HA ARG 8 HA ARG 8 18.454 -5.539 -16.605 81 HB2 ARG 8 HB2 ARG 8 20.978 -5.320 -15.735 82 HB3 ARG 8 HB1 ARG 8 20.438 -6.643 -16.770 83 HG2 ARG 8 HG2 ARG 8 21.277 -5.569 -18.739 84 HG3 ARG 8 HG1 ARG 8 21.547 -4.054 -17.875 85 HD2 ARG 8 HD2 ARG 8 23.676 -5.208 -18.149 86 HD3 ARG 8 HD1 ARG 8 23.229 -5.207 -16.445 87 HE ARG 8 HE ARG 8 22.241 -7.569 -17.616 88 HH11 ARG 8 HH21 ARG 8 25.224 -5.995 -16.842 89 HH12 ARG 8 HH22 ARG 8 26.106 -7.469 -16.625 90 HH21 ARG 8 HH11 ARG 8 23.391 -9.507 -17.334 91 HH22 ARG 8 HH12 ARG 8 25.068 -9.458 -16.902 92 H LEU 9 HN LEU 9 17.216 -3.780 -15.840 93 HA LEU 9 HA LEU 9 18.712 -1.444 -14.853 94 HB2 LEU 9 HB2 LEU 9 16.286 -1.634 -16.174 95 HB3 LEU 9 HB1 LEU 9 15.811 -1.409 -14.491 96 HG LEU 9 HG LEU 9 17.497 0.509 -14.411 97 HD11 LEU 9 HD11 LEU 9 17.267 0.968 -17.287 98 HD12 LEU 9 HD12 LEU 9 18.186 -0.492 -16.924 99 HD13 LEU 9 HD13 LEU 9 18.692 1.057 -16.250 100 HD21 LEU 9 HD21 LEU 9 15.922 2.041 -15.709 101 HD22 LEU 9 HD22 LEU 9 15.161 1.036 -14.476 102 HD23 LEU 9 HD23 LEU 9 15.040 0.588 -16.178 103 H SER 10 HN SER 10 16.852 -0.704 -12.874 104 HA SER 10 HA SER 10 17.668 -1.254 -10.500 105 HB2 SER 10 HB2 SER 10 14.823 -1.443 -11.420 106 HB3 SER 10 HB1 SER 10 15.225 -1.698 -9.724 107 HG SER 10 HG SER 10 16.548 0.381 -10.229 108 H HIS 11 HN HIS 11 18.958 -3.151 -10.448 109 HA HIS 11 HA HIS 11 17.510 -5.714 -10.362 110 HB2 HIS 11 HB2 HIS 11 19.915 -6.622 -10.280 111 HB3 HIS 11 HB1 HIS 11 19.382 -5.885 -11.791 112 HD2 HIS 11 HD2 HIS 11 22.020 -4.950 -12.398 113 HE1 HIS 11 HE1 HIS 11 22.255 -2.262 -9.152 114 HE2 HIS 11 HE2 HIS 11 23.366 -2.994 -11.314 115 H LYS 12 HN LYS 12 18.122 -3.353 -8.292 116 HA LYS 12 HA LYS 12 19.436 -3.720 -6.106 117 HB2 LYS 12 HB2 LYS 12 17.094 -2.508 -6.508 118 HB3 LYS 12 HB1 LYS 12 16.529 -3.844 -5.504 119 HG2 LYS 12 HG2 LYS 12 18.754 -1.907 -4.794 120 HG3 LYS 12 HG1 LYS 12 17.135 -1.925 -4.096 121 HD2 LYS 12 HD2 LYS 12 17.670 -4.397 -3.486 122 HD3 LYS 12 HD1 LYS 12 19.351 -3.937 -3.759 123 HE2 LYS 12 HE2 LYS 12 19.154 -3.441 -1.503 124 HE3 LYS 12 HE1 LYS 12 18.693 -1.891 -2.205 125 HZ1 LYS 12 HZ1 LYS 12 17.141 -2.696 -0.483 126 HZ2 LYS 12 HZ2 LYS 12 16.773 -4.031 -1.468 127 HZ3 LYS 12 HZ3 LYS 12 16.396 -2.458 -1.989 128 H GLY 13 HN GLY 13 16.609 -5.841 -6.637 129 HA2 GLY 13 HA2 GLY 13 17.221 -7.548 -4.428 130 HA3 GLY 13 HA1 GLY 13 16.050 -7.876 -5.701 131 HA PRO 14 HA PRO 14 18.731 -10.818 -7.539 132 HB2 PRO 14 HB2 PRO 14 18.566 -10.260 -10.224 133 HB3 PRO 14 HB1 PRO 14 17.275 -11.050 -9.299 134 HG2 PRO 14 HG2 PRO 14 17.520 -8.221 -10.175 135 HG3 PRO 14 HG1 PRO 14 16.086 -9.257 -10.076 136 HD2 PRO 14 HD2 PRO 14 16.683 -7.340 -8.205 137 HD3 PRO 14 HD1 PRO 14 15.749 -8.806 -7.835 138 H MET 15 HN MET 15 20.666 -9.967 -6.605 139 HA MET 15 HA MET 15 22.963 -9.894 -7.785 140 HB2 MET 15 HB2 MET 15 21.668 -7.291 -8.572 141 HB3 MET 15 HB1 MET 15 23.396 -7.335 -8.267 142 HG2 MET 15 HG2 MET 15 22.422 -9.536 -9.988 143 HG3 MET 15 HG1 MET 15 22.275 -7.927 -10.689 144 HE1 MET 15 HE1 MET 15 25.526 -6.361 -9.847 145 HE2 MET 15 HE2 MET 15 23.826 -6.229 -10.288 146 HE3 MET 15 HE3 MET 15 25.034 -6.514 -11.538 147 HA PRO 16 HA PRO 16 22.661 -8.574 -3.314 148 HB2 PRO 16 HB2 PRO 16 24.776 -10.675 -3.248 149 HB3 PRO 16 HB1 PRO 16 23.402 -10.421 -2.156 150 HG2 PRO 16 HG2 PRO 16 23.416 -12.385 -3.961 151 HG3 PRO 16 HG1 PRO 16 21.933 -11.520 -3.525 152 HD2 PRO 16 HD2 PRO 16 23.575 -11.307 -6.009 153 HD3 PRO 16 HD1 PRO 16 21.826 -11.086 -5.788 154 H PHE 17 HN PHE 17 24.941 -8.579 -5.815 155 HA PHE 17 HA PHE 17 27.389 -8.007 -5.286 156 HB2 PHE 17 HB2 PHE 17 26.450 -7.278 -7.381 157 HB3 PHE 17 HB1 PHE 17 25.576 -5.969 -6.583 158 HD1 PHE 17 HD2 PHE 17 29.043 -7.305 -7.060 159 HD2 PHE 17 HD1 PHE 17 26.574 -3.857 -6.382 160 HE1 PHE 17 HE2 PHE 17 31.029 -5.838 -7.291 161 HE2 PHE 17 HE1 PHE 17 28.559 -2.390 -6.614 162 HZ PHE 17 HZ PHE 17 30.787 -3.380 -7.068 Start of MODEL 30 1 H1 LYS 1 HT1 LYS 1 28.364 -17.181 -17.102 2 H2 LYS 1 HT2 LYS 1 28.389 -15.743 -18.007 3 H3 LYS 1 HT3 LYS 1 27.335 -17.004 -18.439 4 HA LYS 1 HA LYS 1 26.023 -16.702 -16.498 5 HB2 LYS 1 HB2 LYS 1 28.124 -16.098 -15.130 6 HB3 LYS 1 HB1 LYS 1 27.866 -14.447 -15.698 7 HG2 LYS 1 HG2 LYS 1 25.575 -14.488 -14.771 8 HG3 LYS 1 HG1 LYS 1 25.847 -16.131 -14.185 9 HD2 LYS 1 HD2 LYS 1 26.565 -15.137 -12.278 10 HD3 LYS 1 HD1 LYS 1 28.036 -14.784 -13.187 11 HE2 LYS 1 HE2 LYS 1 27.227 -12.716 -12.203 12 HE3 LYS 1 HE1 LYS 1 26.981 -12.639 -13.948 13 HZ1 LYS 1 HZ1 LYS 1 24.702 -13.786 -13.077 14 HZ2 LYS 1 HZ2 LYS 1 24.890 -12.132 -13.412 15 HZ3 LYS 1 HZ3 LYS 1 25.043 -12.702 -11.819 16 H PHE 2 HN PHE 2 27.476 -14.747 -18.859 17 HA PHE 2 HA PHE 2 26.509 -12.330 -19.092 18 HB2 PHE 2 HB2 PHE 2 27.462 -13.753 -20.959 19 HB3 PHE 2 HB1 PHE 2 25.814 -14.297 -21.271 20 HD1 PHE 2 HD1 PHE 2 27.983 -11.276 -21.067 21 HD2 PHE 2 HD2 PHE 2 24.256 -12.922 -22.429 22 HE1 PHE 2 HE1 PHE 2 27.541 -9.207 -22.362 23 HE2 PHE 2 HE2 PHE 2 23.815 -10.854 -23.723 24 HZ PHE 2 HZ PHE 2 25.457 -8.996 -23.690 25 H ARG 3 HN ARG 3 24.704 -11.329 -18.486 26 HA ARG 3 HA ARG 3 22.133 -12.767 -18.679 27 HB2 ARG 3 HB2 ARG 3 21.301 -11.133 -17.046 28 HB3 ARG 3 HB1 ARG 3 22.737 -11.953 -16.432 29 HG2 ARG 3 HG2 ARG 3 24.088 -9.994 -17.364 30 HG3 ARG 3 HG1 ARG 3 22.547 -9.164 -17.582 31 HD2 ARG 3 HD2 ARG 3 22.255 -10.015 -15.030 32 HD3 ARG 3 HD1 ARG 3 24.005 -9.822 -15.083 33 HE ARG 3 HE ARG 3 22.034 -7.708 -15.159 34 HH11 ARG 3 HH21 ARG 3 25.235 -8.715 -16.007 35 HH12 ARG 3 HH22 ARG 3 25.877 -7.108 -16.054 36 HH21 ARG 3 HH11 ARG 3 22.870 -5.597 -15.220 37 HH22 ARG 3 HH12 ARG 3 24.538 -5.342 -15.608 38 H ARG 4 HN ARG 4 23.813 -9.805 -19.498 39 HA ARG 4 HA ARG 4 23.229 -9.012 -21.835 40 HB2 ARG 4 HB2 ARG 4 20.536 -8.917 -20.474 41 HB3 ARG 4 HB1 ARG 4 20.933 -7.781 -21.751 42 HG2 ARG 4 HG2 ARG 4 21.609 -10.592 -22.376 43 HG3 ARG 4 HG1 ARG 4 19.885 -10.257 -22.220 44 HD2 ARG 4 HD2 ARG 4 19.913 -8.658 -23.949 45 HD3 ARG 4 HD1 ARG 4 21.658 -8.445 -23.850 46 HE ARG 4 HE ARG 4 21.874 -10.192 -25.341 47 HH11 ARG 4 HH21 ARG 4 18.824 -10.380 -23.717 48 HH12 ARG 4 HH22 ARG 4 18.222 -11.668 -24.706 49 HH21 ARG 4 HH11 ARG 4 21.082 -11.861 -26.658 50 HH22 ARG 4 HH12 ARG 4 19.499 -12.507 -26.371 51 H GLN 5 HN GLN 5 21.974 -7.745 -18.776 52 HA GLN 5 HA GLN 5 23.651 -5.988 -17.865 53 HB2 GLN 5 HB2 GLN 5 23.288 -3.760 -18.986 54 HB3 GLN 5 HB1 GLN 5 24.193 -4.888 -19.974 55 HG2 GLN 5 HG2 GLN 5 21.469 -5.370 -20.568 56 HG3 GLN 5 HG1 GLN 5 21.640 -3.620 -20.515 57 HE21 GLN 5 HE21 GLN 5 21.878 -6.218 -22.597 58 HE22 GLN 5 HE22 GLN 5 22.932 -5.546 -23.745 59 H ARG 6 HN ARG 6 21.526 -3.656 -18.740 60 HA ARG 6 HA ARG 6 20.265 -2.904 -16.630 61 HB2 ARG 6 HB2 ARG 6 19.005 -3.500 -19.282 62 HB3 ARG 6 HB1 ARG 6 18.041 -2.826 -17.967 63 HG2 ARG 6 HG2 ARG 6 19.618 -0.950 -17.752 64 HG3 ARG 6 HG1 ARG 6 20.611 -1.627 -19.043 65 HD2 ARG 6 HD2 ARG 6 19.352 -0.481 -20.513 66 HD3 ARG 6 HD1 ARG 6 18.007 -1.536 -20.091 67 HE ARG 6 HE ARG 6 18.051 0.407 -18.128 68 HH11 ARG 6 HH21 ARG 6 17.832 0.278 -21.578 69 HH12 ARG 6 HH22 ARG 6 16.873 1.715 -21.710 70 HH21 ARG 6 HH11 ARG 6 16.793 2.292 -18.292 71 HH22 ARG 6 HH12 ARG 6 16.286 2.855 -19.849 72 HA PRO 7 HA PRO 7 18.426 -6.892 -15.282 73 HB2 PRO 7 HB2 PRO 7 19.368 -6.885 -12.738 74 HB3 PRO 7 HB1 PRO 7 20.342 -7.437 -14.115 75 HG2 PRO 7 HG2 PRO 7 20.535 -4.951 -12.549 76 HG3 PRO 7 HG1 PRO 7 21.780 -5.816 -13.461 77 HD2 PRO 7 HD2 PRO 7 20.336 -3.498 -14.299 78 HD3 PRO 7 HD1 PRO 7 21.473 -4.459 -15.266 79 H ARG 8 HN ARG 8 16.324 -6.061 -15.349 80 HA ARG 8 HA ARG 8 14.903 -4.162 -14.292 81 HB2 ARG 8 HB2 ARG 8 13.087 -5.766 -13.677 82 HB3 ARG 8 HB1 ARG 8 13.793 -6.057 -15.268 83 HG2 ARG 8 HG2 ARG 8 15.324 -7.493 -13.312 84 HG3 ARG 8 HG1 ARG 8 13.616 -7.872 -13.082 85 HD2 ARG 8 HD2 ARG 8 15.141 -8.056 -15.696 86 HD3 ARG 8 HD1 ARG 8 14.617 -9.416 -14.708 87 HE ARG 8 HE ARG 8 12.369 -7.824 -15.330 88 HH11 ARG 8 HH21 ARG 8 14.706 -9.911 -16.800 89 HH12 ARG 8 HH22 ARG 8 13.642 -10.445 -18.058 90 HH21 ARG 8 HH11 ARG 8 10.968 -8.519 -16.977 91 HH22 ARG 8 HH12 ARG 8 11.525 -9.656 -18.158 92 H LEU 9 HN LEU 9 14.197 -3.289 -12.387 93 HA LEU 9 HA LEU 9 15.484 -4.295 -9.940 94 HB2 LEU 9 HB2 LEU 9 14.153 -1.629 -10.512 95 HB3 LEU 9 HB1 LEU 9 14.913 -2.074 -8.989 96 HG LEU 9 HG LEU 9 16.458 -0.726 -10.319 97 HD11 LEU 9 HD11 LEU 9 17.577 -3.484 -10.624 98 HD12 LEU 9 HD12 LEU 9 17.146 -2.924 -9.008 99 HD13 LEU 9 HD13 LEU 9 18.332 -2.034 -9.963 100 HD21 LEU 9 HD21 LEU 9 16.975 -1.107 -12.532 101 HD22 LEU 9 HD22 LEU 9 15.333 -1.747 -12.522 102 HD23 LEU 9 HD23 LEU 9 16.710 -2.845 -12.409 103 H SER 10 HN SER 10 12.585 -4.416 -11.559 104 HA SER 10 HA SER 10 10.375 -4.087 -10.289 105 HB2 SER 10 HB2 SER 10 11.446 -6.647 -11.361 106 HB3 SER 10 HB1 SER 10 9.919 -6.692 -10.486 107 HG SER 10 HG SER 10 10.094 -6.145 -12.926 108 H HIS 11 HN HIS 11 11.683 -7.184 -9.236 109 HA HIS 11 HA HIS 11 10.842 -6.543 -6.488 110 HB2 HIS 11 HB2 HIS 11 10.858 -8.954 -6.109 111 HB3 HIS 11 HB1 HIS 11 9.899 -8.584 -7.542 112 HD2 HIS 11 HD2 HIS 11 12.943 -10.723 -6.585 113 HE1 HIS 11 HE1 HIS 11 12.902 -10.540 -10.803 114 HE2 HIS 11 HE2 HIS 11 13.946 -11.688 -8.794 115 H LYS 12 HN LYS 12 12.902 -5.164 -6.635 116 HA LYS 12 HA LYS 12 15.439 -5.555 -6.769 117 HB2 LYS 12 HB2 LYS 12 15.597 -4.786 -4.188 118 HB3 LYS 12 HB1 LYS 12 15.174 -3.699 -5.506 119 HG2 LYS 12 HG2 LYS 12 13.574 -3.462 -3.664 120 HG3 LYS 12 HG1 LYS 12 12.764 -4.135 -5.074 121 HD2 LYS 12 HD2 LYS 12 12.714 -6.314 -4.140 122 HD3 LYS 12 HD1 LYS 12 13.935 -5.911 -2.933 123 HE2 LYS 12 HE2 LYS 12 11.163 -4.690 -3.043 124 HE3 LYS 12 HE1 LYS 12 11.633 -6.010 -1.972 125 HZ1 LYS 12 HZ1 LYS 12 11.928 -4.135 -0.676 126 HZ2 LYS 12 HZ2 LYS 12 12.540 -3.205 -1.958 127 HZ3 LYS 12 HZ3 LYS 12 13.495 -4.423 -1.258 128 H GLY 13 HN GLY 13 17.043 -6.903 -6.260 129 HA2 GLY 13 HA2 GLY 13 17.640 -8.305 -4.048 130 HA3 GLY 13 HA1 GLY 13 16.417 -9.331 -4.790 131 HA PRO 14 HA PRO 14 19.022 -11.130 -7.845 132 HB2 PRO 14 HB2 PRO 14 18.173 -9.243 -9.995 133 HB3 PRO 14 HB1 PRO 14 18.162 -11.017 -9.980 134 HG2 PRO 14 HG2 PRO 14 15.921 -9.595 -9.707 135 HG3 PRO 14 HG1 PRO 14 16.168 -11.132 -8.862 136 HD2 PRO 14 HD2 PRO 14 16.214 -8.358 -7.769 137 HD3 PRO 14 HD1 PRO 14 15.774 -9.883 -6.968 138 H MET 15 HN MET 15 21.060 -10.640 -7.222 139 HA MET 15 HA MET 15 23.214 -9.907 -7.859 140 HB2 MET 15 HB2 MET 15 22.007 -7.285 -8.757 141 HB3 MET 15 HB1 MET 15 23.650 -7.855 -8.989 142 HG2 MET 15 HG2 MET 15 21.861 -9.843 -10.029 143 HG3 MET 15 HG1 MET 15 21.438 -8.274 -10.720 144 HE1 MET 15 HE1 MET 15 24.483 -10.532 -9.736 145 HE2 MET 15 HE2 MET 15 25.121 -10.835 -11.350 146 HE3 MET 15 HE3 MET 15 23.465 -11.298 -10.964 147 HA PRO 16 HA PRO 16 22.512 -7.671 -3.868 148 HB2 PRO 16 HB2 PRO 16 23.463 -9.587 -2.194 149 HB3 PRO 16 HB1 PRO 16 21.787 -9.568 -2.771 150 HG2 PRO 16 HG2 PRO 16 24.060 -11.267 -3.617 151 HG3 PRO 16 HG1 PRO 16 22.332 -11.644 -3.535 152 HD2 PRO 16 HD2 PRO 16 23.747 -10.985 -5.865 153 HD3 PRO 16 HD1 PRO 16 21.979 -10.966 -5.690 154 H PHE 17 HN PHE 17 24.883 -8.170 -5.855 155 HA PHE 17 HA PHE 17 27.349 -8.447 -5.180 156 HB2 PHE 17 HB2 PHE 17 26.044 -6.188 -6.524 157 HB3 PHE 17 HB1 PHE 17 27.657 -5.832 -5.909 158 HD1 PHE 17 HD2 PHE 17 26.163 -8.995 -7.254 159 HD2 PHE 17 HD1 PHE 17 29.149 -5.941 -7.714 160 HE1 PHE 17 HE2 PHE 17 27.161 -10.255 -9.142 161 HE2 PHE 17 HE1 PHE 17 30.147 -7.201 -9.602 162 HZ PHE 17 HZ PHE 17 29.153 -9.358 -10.316 Start of MODEL 31 1 H1 LYS 1 HT1 LYS 1 14.601 -17.504 8.813 2 H2 LYS 1 HT2 LYS 1 13.526 -17.086 10.062 3 H3 LYS 1 HT3 LYS 1 15.192 -16.806 10.241 4 HA LYS 1 HA LYS 1 13.187 -15.204 8.951 5 HB2 LYS 1 HB2 LYS 1 15.094 -14.815 10.831 6 HB3 LYS 1 HB1 LYS 1 15.972 -14.271 9.403 7 HG2 LYS 1 HG2 LYS 1 13.246 -13.279 10.292 8 HG3 LYS 1 HG1 LYS 1 14.765 -12.391 10.431 9 HD2 LYS 1 HD2 LYS 1 14.917 -12.866 7.835 10 HD3 LYS 1 HD1 LYS 1 13.168 -13.039 7.979 11 HE2 LYS 1 HE2 LYS 1 14.798 -10.630 8.841 12 HE3 LYS 1 HE1 LYS 1 13.727 -10.715 7.441 13 HZ1 LYS 1 HZ1 LYS 1 12.684 -9.672 9.388 14 HZ2 LYS 1 HZ2 LYS 1 12.867 -11.122 10.253 15 HZ3 LYS 1 HZ3 LYS 1 11.861 -11.067 8.885 16 H PHE 2 HN PHE 2 12.932 -15.596 6.799 17 HA PHE 2 HA PHE 2 15.311 -15.900 5.106 18 HB2 PHE 2 HB2 PHE 2 13.369 -16.201 3.343 19 HB3 PHE 2 HB1 PHE 2 13.791 -17.512 4.445 20 HD1 PHE 2 HD1 PHE 2 12.457 -17.833 6.562 21 HD2 PHE 2 HD2 PHE 2 11.243 -15.125 3.456 22 HE1 PHE 2 HE1 PHE 2 10.162 -17.787 7.500 23 HE2 PHE 2 HE2 PHE 2 8.947 -15.079 4.394 24 HZ PHE 2 HZ PHE 2 8.406 -16.410 6.415 25 H ARG 3 HN ARG 3 12.294 -14.016 5.171 26 HA ARG 3 HA ARG 3 12.952 -11.483 4.994 27 HB2 ARG 3 HB2 ARG 3 14.612 -11.505 3.354 28 HB3 ARG 3 HB1 ARG 3 13.789 -12.735 2.391 29 HG2 ARG 3 HG2 ARG 3 12.235 -11.186 1.526 30 HG3 ARG 3 HG1 ARG 3 12.556 -10.014 2.806 31 HD2 ARG 3 HD2 ARG 3 14.395 -9.175 1.757 32 HD3 ARG 3 HD1 ARG 3 14.901 -10.752 1.162 33 HE ARG 3 HE ARG 3 13.658 -10.377 -0.779 34 HH11 ARG 3 HH21 ARG 3 12.954 -8.036 1.670 35 HH12 ARG 3 HH22 ARG 3 12.089 -6.979 0.606 36 HH21 ARG 3 HH11 ARG 3 12.535 -8.990 -2.183 37 HH22 ARG 3 HH12 ARG 3 11.852 -7.519 -1.576 38 H ARG 4 HN ARG 4 10.974 -10.802 5.315 39 HA ARG 4 HA ARG 4 8.552 -11.695 4.929 40 HB2 ARG 4 HB2 ARG 4 9.667 -9.003 4.786 41 HB3 ARG 4 HB1 ARG 4 8.133 -9.157 3.929 42 HG2 ARG 4 HG2 ARG 4 7.783 -8.572 6.310 43 HG3 ARG 4 HG1 ARG 4 7.096 -10.150 5.924 44 HD2 ARG 4 HD2 ARG 4 9.913 -10.239 6.775 45 HD3 ARG 4 HD1 ARG 4 8.804 -9.665 8.017 46 HE ARG 4 HE ARG 4 7.643 -11.941 6.910 47 HH11 ARG 4 HH21 ARG 4 10.537 -11.040 8.580 48 HH12 ARG 4 HH22 ARG 4 10.742 -12.583 9.341 49 HH21 ARG 4 HH11 ARG 4 7.905 -13.966 7.905 50 HH22 ARG 4 HH12 ARG 4 9.252 -14.239 8.959 51 H GLN 5 HN GLN 5 9.540 -9.487 2.366 52 HA GLN 5 HA GLN 5 9.721 -10.601 0.040 53 HB2 GLN 5 HB2 GLN 5 7.474 -11.141 -0.902 54 HB3 GLN 5 HB1 GLN 5 7.957 -12.280 0.341 55 HG2 GLN 5 HG2 GLN 5 6.651 -10.209 1.724 56 HG3 GLN 5 HG1 GLN 5 5.688 -10.456 0.273 57 HE21 GLN 5 HE21 GLN 5 6.191 -11.605 3.422 58 HE22 GLN 5 HE22 GLN 5 5.404 -13.101 3.264 59 H ARG 6 HN ARG 6 9.214 -9.292 -1.723 60 HA ARG 6 HA ARG 6 7.546 -7.392 -2.359 61 HB2 ARG 6 HB2 ARG 6 8.269 -5.213 -1.392 62 HB3 ARG 6 HB1 ARG 6 7.533 -6.253 -0.189 63 HG2 ARG 6 HG2 ARG 6 10.180 -6.992 -0.011 64 HG3 ARG 6 HG1 ARG 6 10.318 -5.287 -0.423 65 HD2 ARG 6 HD2 ARG 6 8.523 -4.948 1.451 66 HD3 ARG 6 HD1 ARG 6 9.043 -6.542 1.985 67 HE ARG 6 HE ARG 6 11.157 -4.581 1.538 68 HH11 ARG 6 HH21 ARG 6 9.011 -6.194 3.725 69 HH12 ARG 6 HH22 ARG 6 9.966 -5.854 5.126 70 HH21 ARG 6 HH11 ARG 6 12.413 -4.134 3.374 71 HH22 ARG 6 HH12 ARG 6 11.891 -4.687 4.931 72 HA PRO 7 HA PRO 7 11.561 -7.278 -4.594 73 HB2 PRO 7 HB2 PRO 7 10.784 -8.686 -6.788 74 HB3 PRO 7 HB1 PRO 7 11.384 -9.464 -5.313 75 HG2 PRO 7 HG2 PRO 7 8.631 -9.263 -6.350 76 HG3 PRO 7 HG1 PRO 7 9.372 -10.507 -5.333 77 HD2 PRO 7 HD2 PRO 7 7.686 -8.403 -4.455 78 HD3 PRO 7 HD1 PRO 7 8.639 -9.491 -3.423 79 H ARG 8 HN ARG 8 9.154 -7.657 -7.072 80 HA ARG 8 HA ARG 8 7.872 -6.059 -8.193 81 HB2 ARG 8 HB2 ARG 8 8.590 -4.313 -6.478 82 HB3 ARG 8 HB1 ARG 8 9.959 -3.989 -7.549 83 HG2 ARG 8 HG2 ARG 8 7.718 -4.077 -9.223 84 HG3 ARG 8 HG1 ARG 8 7.215 -3.151 -7.809 85 HD2 ARG 8 HD2 ARG 8 9.281 -1.789 -8.010 86 HD3 ARG 8 HD1 ARG 8 9.691 -2.672 -9.475 87 HE ARG 8 HE ARG 8 7.071 -1.490 -9.603 88 HH11 ARG 8 HH21 ARG 8 10.475 -0.964 -9.931 89 HH12 ARG 8 HH22 ARG 8 10.305 0.376 -11.017 90 HH21 ARG 8 HH11 ARG 8 6.838 0.271 -11.023 91 HH22 ARG 8 HH12 ARG 8 8.246 1.075 -11.636 92 H LEU 9 HN LEU 9 10.691 -7.506 -8.514 93 HA LEU 9 HA LEU 9 12.451 -6.768 -10.254 94 HB2 LEU 9 HB2 LEU 9 12.279 -8.879 -11.505 95 HB3 LEU 9 HB1 LEU 9 12.081 -9.128 -9.770 96 HG LEU 9 HG LEU 9 9.493 -8.639 -10.599 97 HD11 LEU 9 HD11 LEU 9 10.697 -10.533 -12.626 98 HD12 LEU 9 HD12 LEU 9 10.457 -8.822 -12.979 99 HD13 LEU 9 HD13 LEU 9 9.072 -9.849 -12.605 100 HD21 LEU 9 HD21 LEU 9 9.233 -11.123 -10.336 101 HD22 LEU 9 HD22 LEU 9 10.152 -10.376 -9.029 102 HD23 LEU 9 HD23 LEU 9 10.991 -11.261 -10.303 103 H SER 10 HN SER 10 12.694 -5.719 -12.130 104 HA SER 10 HA SER 10 10.286 -5.189 -13.748 105 HB2 SER 10 HB2 SER 10 12.938 -3.744 -13.590 106 HB3 SER 10 HB1 SER 10 11.632 -3.316 -14.690 107 HG SER 10 HG SER 10 10.308 -2.991 -12.860 108 H HIS 11 HN HIS 11 12.133 -7.584 -13.749 109 HA HIS 11 HA HIS 11 12.367 -9.121 -15.539 110 HB2 HIS 11 HB2 HIS 11 12.529 -8.550 -17.762 111 HB3 HIS 11 HB1 HIS 11 11.548 -7.224 -17.159 112 HD2 HIS 11 HD2 HIS 11 13.749 -6.881 -19.739 113 HE1 HIS 11 HE1 HIS 11 15.821 -4.449 -16.979 114 HE2 HIS 11 HE2 HIS 11 15.585 -5.049 -19.436 115 H LYS 12 HN LYS 12 14.220 -7.386 -13.704 116 HA LYS 12 HA LYS 12 16.784 -8.048 -14.996 117 HB2 LYS 12 HB2 LYS 12 17.176 -6.713 -12.513 118 HB3 LYS 12 HB1 LYS 12 17.484 -6.104 -14.139 119 HG2 LYS 12 HG2 LYS 12 15.111 -5.406 -14.317 120 HG3 LYS 12 HG1 LYS 12 14.833 -5.976 -12.669 121 HD2 LYS 12 HD2 LYS 12 17.132 -4.296 -12.611 122 HD3 LYS 12 HD1 LYS 12 15.880 -3.448 -13.519 123 HE2 LYS 12 HE2 LYS 12 14.274 -3.932 -11.661 124 HE3 LYS 12 HE1 LYS 12 15.606 -4.630 -10.741 125 HZ1 LYS 12 HZ1 LYS 12 15.844 -1.915 -11.852 126 HZ2 LYS 12 HZ2 LYS 12 16.633 -2.599 -10.513 127 HZ3 LYS 12 HZ3 LYS 12 14.995 -2.162 -10.404 128 H GLY 13 HN GLY 13 18.465 -8.406 -12.970 129 HA2 GLY 13 HA2 GLY 13 17.354 -10.596 -11.324 130 HA3 GLY 13 HA1 GLY 13 18.843 -10.818 -12.235 131 HA PRO 14 HA PRO 14 19.561 -7.268 -8.827 132 HB2 PRO 14 HB2 PRO 14 17.655 -8.522 -6.893 133 HB3 PRO 14 HB1 PRO 14 18.069 -6.812 -7.121 134 HG2 PRO 14 HG2 PRO 14 15.775 -7.824 -8.024 135 HG3 PRO 14 HG1 PRO 14 16.655 -6.565 -8.908 136 HD2 PRO 14 HD2 PRO 14 16.366 -9.457 -9.549 137 HD3 PRO 14 HD1 PRO 14 16.635 -8.080 -10.641 138 H MET 15 HN MET 15 21.551 -8.010 -8.336 139 HA MET 15 HA MET 15 21.827 -10.607 -6.983 140 HB2 MET 15 HB2 MET 15 23.507 -9.009 -8.821 141 HB3 MET 15 HB1 MET 15 24.376 -9.836 -7.529 142 HG2 MET 15 HG2 MET 15 23.635 -11.964 -8.229 143 HG3 MET 15 HG1 MET 15 22.310 -11.288 -9.177 144 HE1 MET 15 HE1 MET 15 26.115 -9.941 -9.138 145 HE2 MET 15 HE2 MET 15 26.786 -11.237 -10.126 146 HE3 MET 15 HE3 MET 15 25.982 -11.624 -8.607 147 HA PRO 16 HA PRO 16 22.901 -8.698 -3.153 148 HB2 PRO 16 HB2 PRO 16 24.874 -10.361 -2.213 149 HB3 PRO 16 HB1 PRO 16 23.148 -10.767 -2.193 150 HG2 PRO 16 HG2 PRO 16 25.280 -11.640 -4.069 151 HG3 PRO 16 HG1 PRO 16 23.899 -12.543 -3.424 152 HD2 PRO 16 HD2 PRO 16 23.944 -11.495 -5.953 153 HD3 PRO 16 HD1 PRO 16 22.448 -11.735 -5.028 154 H PHE 17 HN PHE 17 24.618 -8.167 -5.729 155 HA PHE 17 HA PHE 17 27.055 -7.178 -4.396 156 HB2 PHE 17 HB2 PHE 17 28.099 -7.877 -6.248 157 HB3 PHE 17 HB1 PHE 17 26.557 -8.390 -6.935 158 HD1 PHE 17 HD1 PHE 17 25.131 -6.698 -8.168 159 HD2 PHE 17 HD2 PHE 17 29.192 -5.908 -7.012 160 HE1 PHE 17 HE1 PHE 17 25.229 -4.824 -9.791 161 HE2 PHE 17 HE2 PHE 17 29.290 -4.034 -8.634 162 HZ PHE 17 HZ PHE 17 27.308 -3.491 -10.023 Start of MODEL 32 1 H1 LYS 1 HT1 LYS 1 -0.483 -16.298 -15.424 2 H2 LYS 1 HT2 LYS 1 -0.909 -15.051 -16.496 3 H3 LYS 1 HT3 LYS 1 -2.111 -16.052 -15.833 4 HA LYS 1 HA LYS 1 -2.185 -14.951 -13.893 5 HB2 LYS 1 HB2 LYS 1 -0.241 -14.141 -12.733 6 HB3 LYS 1 HB1 LYS 1 0.198 -15.693 -13.445 7 HG2 LYS 1 HG2 LYS 1 0.963 -14.216 -15.485 8 HG3 LYS 1 HG1 LYS 1 1.022 -12.929 -14.278 9 HD2 LYS 1 HD2 LYS 1 3.161 -13.762 -14.035 10 HD3 LYS 1 HD1 LYS 1 2.319 -14.804 -12.888 11 HE2 LYS 1 HE2 LYS 1 2.015 -16.489 -14.708 12 HE3 LYS 1 HE1 LYS 1 2.987 -15.469 -15.769 13 HZ1 LYS 1 HZ1 LYS 1 4.326 -15.822 -13.319 14 HZ2 LYS 1 HZ2 LYS 1 4.818 -16.292 -14.875 15 HZ3 LYS 1 HZ3 LYS 1 3.882 -17.343 -13.924 16 H PHE 2 HN PHE 2 -2.846 -12.854 -13.511 17 HA PHE 2 HA PHE 2 -2.569 -11.015 -15.784 18 HB2 PHE 2 HB2 PHE 2 -4.311 -9.818 -14.035 19 HB3 PHE 2 HB1 PHE 2 -4.786 -10.887 -15.355 20 HD1 PHE 2 HD2 PHE 2 -5.356 -13.235 -14.941 21 HD2 PHE 2 HD1 PHE 2 -4.262 -10.606 -11.727 22 HE1 PHE 2 HE2 PHE 2 -6.231 -14.877 -13.301 23 HE2 PHE 2 HE1 PHE 2 -5.136 -12.246 -10.087 24 HZ PHE 2 HZ PHE 2 -6.121 -14.383 -10.874 25 H ARG 3 HN ARG 3 -0.994 -11.624 -12.983 26 HA ARG 3 HA ARG 3 0.798 -10.390 -12.104 27 HB2 ARG 3 HB2 ARG 3 0.310 -8.713 -14.077 28 HB3 ARG 3 HB1 ARG 3 -0.466 -7.770 -12.803 29 HG2 ARG 3 HG2 ARG 3 2.385 -8.808 -12.747 30 HG3 ARG 3 HG1 ARG 3 1.906 -7.142 -13.062 31 HD2 ARG 3 HD2 ARG 3 0.679 -7.282 -10.786 32 HD3 ARG 3 HD1 ARG 3 1.677 -8.705 -10.497 33 HE ARG 3 HE ARG 3 3.538 -6.913 -11.204 34 HH11 ARG 3 HH21 ARG 3 0.803 -6.686 -9.095 35 HH12 ARG 3 HH22 ARG 3 1.534 -5.514 -8.050 36 HH21 ARG 3 HH11 ARG 3 4.502 -5.378 -9.838 37 HH22 ARG 3 HH12 ARG 3 3.628 -4.775 -8.470 38 H ARG 4 HN ARG 4 0.465 -10.757 -9.994 39 HA ARG 4 HA ARG 4 -1.835 -9.526 -8.648 40 HB2 ARG 4 HB2 ARG 4 -0.561 -12.018 -8.400 41 HB3 ARG 4 HB1 ARG 4 -0.144 -11.130 -6.937 42 HG2 ARG 4 HG2 ARG 4 -2.230 -12.302 -6.542 43 HG3 ARG 4 HG1 ARG 4 -2.572 -10.576 -6.642 44 HD2 ARG 4 HD2 ARG 4 -3.956 -10.903 -8.380 45 HD3 ARG 4 HD1 ARG 4 -2.695 -11.737 -9.280 46 HE ARG 4 HE ARG 4 -4.836 -12.962 -7.765 47 HH11 ARG 4 HH21 ARG 4 -1.651 -13.301 -9.078 48 HH12 ARG 4 HH22 ARG 4 -1.720 -15.029 -9.156 49 HH21 ARG 4 HH11 ARG 4 -4.931 -15.228 -7.867 50 HH22 ARG 4 HH12 ARG 4 -3.576 -16.121 -8.471 51 H GLN 5 HN GLN 5 1.568 -10.090 -7.832 52 HA GLN 5 HA GLN 5 2.849 -7.857 -7.571 53 HB2 GLN 5 HB2 GLN 5 2.330 -6.761 -5.374 54 HB3 GLN 5 HB1 GLN 5 1.049 -6.554 -6.548 55 HG2 GLN 5 HG2 GLN 5 0.456 -8.976 -5.236 56 HG3 GLN 5 HG1 GLN 5 0.974 -7.876 -3.962 57 HE21 GLN 5 HE21 GLN 5 -1.809 -8.908 -4.744 58 HE22 GLN 5 HE22 GLN 5 -2.738 -7.498 -4.915 59 H ARG 6 HN ARG 6 2.719 -8.141 -4.346 60 HA ARG 6 HA ARG 6 3.553 -9.633 -2.753 61 HB2 ARG 6 HB2 ARG 6 4.928 -11.143 -4.994 62 HB3 ARG 6 HB1 ARG 6 4.921 -11.568 -3.302 63 HG2 ARG 6 HG2 ARG 6 2.458 -11.472 -5.077 64 HG3 ARG 6 HG1 ARG 6 3.264 -12.918 -4.493 65 HD2 ARG 6 HD2 ARG 6 1.635 -10.918 -2.960 66 HD3 ARG 6 HD1 ARG 6 1.523 -12.674 -2.959 67 HE ARG 6 HE ARG 6 3.937 -12.363 -1.883 68 HH11 ARG 6 HH21 ARG 6 0.986 -10.642 -1.319 69 HH12 ARG 6 HH22 ARG 6 1.369 -10.260 0.324 70 HH21 ARG 6 HH11 ARG 6 4.440 -11.865 0.268 71 HH22 ARG 6 HH12 ARG 6 3.320 -10.952 1.225 72 HA PRO 7 HA PRO 7 7.138 -7.152 -1.925 73 HB2 PRO 7 HB2 PRO 7 8.417 -9.727 -1.080 74 HB3 PRO 7 HB1 PRO 7 8.378 -8.162 -0.245 75 HG2 PRO 7 HG2 PRO 7 6.785 -10.219 0.443 76 HG3 PRO 7 HG1 PRO 7 6.307 -8.525 0.626 77 HD2 PRO 7 HD2 PRO 7 5.267 -10.540 -1.244 78 HD3 PRO 7 HD1 PRO 7 4.575 -8.972 -0.782 79 H ARG 8 HN ARG 8 7.788 -10.339 -3.325 80 HA ARG 8 HA ARG 8 8.619 -10.092 -5.751 81 HB2 ARG 8 HB2 ARG 8 11.085 -9.520 -5.797 82 HB3 ARG 8 HB1 ARG 8 10.035 -8.146 -5.501 83 HG2 ARG 8 HG2 ARG 8 11.131 -7.747 -3.556 84 HG3 ARG 8 HG1 ARG 8 10.671 -9.347 -2.971 85 HD2 ARG 8 HD2 ARG 8 12.625 -10.302 -4.193 86 HD3 ARG 8 HD1 ARG 8 13.098 -8.671 -4.654 87 HE ARG 8 HE ARG 8 13.412 -9.893 -2.047 88 HH11 ARG 8 HH21 ARG 8 13.137 -6.964 -3.871 89 HH12 ARG 8 HH22 ARG 8 13.956 -5.994 -2.694 90 HH21 ARG 8 HH11 ARG 8 14.486 -8.625 -0.500 91 HH22 ARG 8 HH12 ARG 8 14.719 -6.933 -0.786 92 H LEU 9 HN LEU 9 8.070 -12.019 -3.777 93 HA LEU 9 HA LEU 9 9.625 -13.759 -2.672 94 HB2 LEU 9 HB2 LEU 9 8.067 -14.793 -5.033 95 HB3 LEU 9 HB1 LEU 9 8.361 -15.582 -3.484 96 HG LEU 9 HG LEU 9 6.647 -13.133 -3.982 97 HD11 LEU 9 HD11 LEU 9 4.887 -14.548 -3.923 98 HD12 LEU 9 HD12 LEU 9 5.521 -15.388 -2.508 99 HD13 LEU 9 HD13 LEU 9 6.058 -15.852 -4.122 100 HD21 LEU 9 HD21 LEU 9 7.649 -12.682 -1.898 101 HD22 LEU 9 HD22 LEU 9 7.708 -14.387 -1.454 102 HD23 LEU 9 HD23 LEU 9 6.168 -13.527 -1.450 103 H SER 10 HN SER 10 9.496 -13.914 -6.243 104 HA SER 10 HA SER 10 12.182 -15.128 -6.216 105 HB2 SER 10 HB2 SER 10 11.399 -15.420 -8.767 106 HB3 SER 10 HB1 SER 10 10.973 -16.574 -7.507 107 HG SER 10 HG SER 10 9.398 -14.869 -8.929 108 H HIS 11 HN HIS 11 13.216 -14.609 -8.548 109 HA HIS 11 HA HIS 11 13.247 -12.544 -10.106 110 HB2 HIS 11 HB2 HIS 11 13.749 -11.400 -7.371 111 HB3 HIS 11 HB1 HIS 11 14.611 -10.725 -8.745 112 HD2 HIS 11 HD2 HIS 11 12.772 -8.430 -8.141 113 HE1 HIS 11 HE1 HIS 11 9.597 -10.241 -10.255 114 HE2 HIS 11 HE2 HIS 11 10.429 -8.069 -9.236 115 H LYS 12 HN LYS 12 14.769 -13.496 -11.281 116 HA LYS 12 HA LYS 12 17.354 -14.137 -10.020 117 HB2 LYS 12 HB2 LYS 12 16.069 -15.042 -12.603 118 HB3 LYS 12 HB1 LYS 12 17.737 -15.417 -12.165 119 HG2 LYS 12 HG2 LYS 12 17.120 -16.909 -10.543 120 HG3 LYS 12 HG1 LYS 12 15.689 -15.982 -10.090 121 HD2 LYS 12 HD2 LYS 12 14.407 -16.864 -11.865 122 HD3 LYS 12 HD1 LYS 12 15.838 -17.408 -12.742 123 HE2 LYS 12 HE2 LYS 12 16.278 -19.104 -11.027 124 HE3 LYS 12 HE1 LYS 12 14.894 -18.536 -10.090 125 HZ1 LYS 12 HZ1 LYS 12 14.182 -19.090 -12.791 126 HZ2 LYS 12 HZ2 LYS 12 13.511 -19.696 -11.353 127 HZ3 LYS 12 HZ3 LYS 12 14.864 -20.453 -12.048 128 H GLY 13 HN GLY 13 17.192 -11.508 -10.243 129 HA2 GLY 13 HA2 GLY 13 18.930 -10.892 -12.548 130 HA3 GLY 13 HA1 GLY 13 17.557 -9.853 -12.183 131 HA PRO 14 HA PRO 14 19.905 -7.542 -9.296 132 HB2 PRO 14 HB2 PRO 14 18.251 -7.340 -7.106 133 HB3 PRO 14 HB1 PRO 14 18.025 -6.423 -8.607 134 HG2 PRO 14 HG2 PRO 14 16.631 -8.866 -7.652 135 HG3 PRO 14 HG1 PRO 14 15.997 -7.479 -8.554 136 HD2 PRO 14 HD2 PRO 14 16.581 -9.885 -9.730 137 HD3 PRO 14 HD1 PRO 14 16.655 -8.335 -10.597 138 H MET 15 HN MET 15 21.700 -8.535 -8.526 139 HA MET 15 HA MET 15 21.405 -10.640 -6.496 140 HB2 MET 15 HB2 MET 15 24.100 -10.480 -7.076 141 HB3 MET 15 HB1 MET 15 22.964 -11.613 -7.806 142 HG2 MET 15 HG2 MET 15 24.251 -10.387 -9.526 143 HG3 MET 15 HG1 MET 15 22.531 -10.019 -9.634 144 HE1 MET 15 HE1 MET 15 23.782 -8.575 -11.163 145 HE2 MET 15 HE2 MET 15 25.207 -7.663 -10.671 146 HE3 MET 15 HE3 MET 15 23.652 -6.847 -10.809 147 HA PRO 16 HA PRO 16 22.876 -7.990 -3.294 148 HB2 PRO 16 HB2 PRO 16 24.327 -9.688 -1.728 149 HB3 PRO 16 HB1 PRO 16 22.561 -9.759 -1.845 150 HG2 PRO 16 HG2 PRO 16 24.612 -11.445 -3.196 151 HG3 PRO 16 HG1 PRO 16 23.071 -11.916 -2.457 152 HD2 PRO 16 HD2 PRO 16 23.384 -11.603 -5.158 153 HD3 PRO 16 HD1 PRO 16 21.840 -11.330 -4.321 154 H PHE 17 HN PHE 17 24.348 -7.549 -5.554 155 HA PHE 17 HA PHE 17 27.178 -7.628 -4.732 156 HB2 PHE 17 HB2 PHE 17 27.667 -7.944 -6.900 157 HB3 PHE 17 HB1 PHE 17 25.938 -8.138 -7.187 158 HD1 PHE 17 HD2 PHE 17 24.559 -5.911 -7.425 159 HD2 PHE 17 HD1 PHE 17 28.811 -6.199 -7.964 160 HE1 PHE 17 HE2 PHE 17 24.537 -3.805 -8.735 161 HE2 PHE 17 HE1 PHE 17 28.788 -4.094 -9.273 162 HZ PHE 17 HZ PHE 17 26.651 -2.896 -9.659 Start of MODEL 33 1 H1 LYS 1 HT1 LYS 1 25.171 -12.342 -15.163 2 H2 LYS 1 HT2 LYS 1 24.448 -13.857 -15.430 3 H3 LYS 1 HT3 LYS 1 23.544 -12.588 -14.751 4 HA LYS 1 HA LYS 1 24.761 -12.187 -17.387 5 HB2 LYS 1 HB2 LYS 1 22.599 -13.123 -18.356 6 HB3 LYS 1 HB1 LYS 1 23.726 -14.323 -17.721 7 HG2 LYS 1 HG2 LYS 1 22.436 -14.714 -15.804 8 HG3 LYS 1 HG1 LYS 1 21.594 -13.171 -15.939 9 HD2 LYS 1 HD2 LYS 1 20.167 -15.124 -16.588 10 HD3 LYS 1 HD1 LYS 1 20.370 -13.951 -17.891 11 HE2 LYS 1 HE2 LYS 1 20.667 -16.401 -18.549 12 HE3 LYS 1 HE1 LYS 1 21.985 -15.321 -19.000 13 HZ1 LYS 1 HZ1 LYS 1 21.928 -16.992 -16.547 14 HZ2 LYS 1 HZ2 LYS 1 23.216 -16.019 -17.076 15 HZ3 LYS 1 HZ3 LYS 1 22.762 -17.390 -17.968 16 H PHE 2 HN PHE 2 23.256 -11.130 -14.701 17 HA PHE 2 HA PHE 2 21.052 -9.745 -14.939 18 HB2 PHE 2 HB2 PHE 2 21.849 -8.297 -13.386 19 HB3 PHE 2 HB1 PHE 2 23.233 -9.390 -13.388 20 HD1 PHE 2 HD2 PHE 2 21.929 -6.158 -14.614 21 HD2 PHE 2 HD1 PHE 2 25.332 -8.773 -14.433 22 HE1 PHE 2 HE2 PHE 2 23.385 -4.317 -15.412 23 HE2 PHE 2 HE1 PHE 2 26.788 -6.932 -15.232 24 HZ PHE 2 HZ PHE 2 25.815 -4.704 -15.723 25 H ARG 3 HN ARG 3 20.047 -8.282 -16.196 26 HA ARG 3 HA ARG 3 21.574 -7.135 -18.445 27 HB2 ARG 3 HB2 ARG 3 19.324 -6.826 -19.494 28 HB3 ARG 3 HB1 ARG 3 19.734 -8.512 -19.181 29 HG2 ARG 3 HG2 ARG 3 18.446 -8.371 -17.035 30 HG3 ARG 3 HG1 ARG 3 17.945 -6.742 -17.490 31 HD2 ARG 3 HD2 ARG 3 17.237 -7.980 -19.739 32 HD3 ARG 3 HD1 ARG 3 17.149 -9.373 -18.664 33 HE ARG 3 HE ARG 3 15.205 -8.468 -17.805 34 HH11 ARG 3 HH21 ARG 3 17.161 -5.994 -19.229 35 HH12 ARG 3 HH22 ARG 3 15.998 -4.736 -18.978 36 HH21 ARG 3 HH11 ARG 3 13.671 -6.825 -17.477 37 HH22 ARG 3 HH12 ARG 3 14.021 -5.207 -17.987 38 H ARG 4 HN ARG 4 19.608 -6.398 -15.692 39 HA ARG 4 HA ARG 4 19.799 -4.347 -14.486 40 HB2 ARG 4 HB2 ARG 4 21.319 -3.425 -16.351 41 HB3 ARG 4 HB1 ARG 4 19.835 -2.833 -17.092 42 HG2 ARG 4 HG2 ARG 4 20.741 -1.058 -15.723 43 HG3 ARG 4 HG1 ARG 4 19.307 -1.672 -14.909 44 HD2 ARG 4 HD2 ARG 4 20.497 -2.374 -13.121 45 HD3 ARG 4 HD1 ARG 4 21.740 -3.107 -14.125 46 HE ARG 4 HE ARG 4 21.897 -0.233 -14.091 47 HH11 ARG 4 HH21 ARG 4 22.669 -3.172 -12.437 48 HH12 ARG 4 HH22 ARG 4 24.036 -2.510 -11.607 49 HH21 ARG 4 HH11 ARG 4 23.690 0.645 -13.004 50 HH22 ARG 4 HH12 ARG 4 24.615 -0.348 -11.927 51 H GLN 5 HN GLN 5 18.325 -2.210 -16.362 52 HA GLN 5 HA GLN 5 16.139 -1.910 -17.209 53 HB2 GLN 5 HB2 GLN 5 14.375 -3.341 -16.884 54 HB3 GLN 5 HB1 GLN 5 15.718 -4.465 -16.810 55 HG2 GLN 5 HG2 GLN 5 15.564 -3.794 -14.181 56 HG3 GLN 5 HG1 GLN 5 13.889 -3.526 -14.653 57 HE21 GLN 5 HE21 GLN 5 16.349 -5.983 -14.150 58 HE22 GLN 5 HE22 GLN 5 15.328 -7.316 -14.400 59 H ARG 6 HN ARG 6 17.613 -1.643 -14.324 60 HA ARG 6 HA ARG 6 16.338 -0.907 -12.213 61 HB2 ARG 6 HB2 ARG 6 18.641 -0.075 -13.010 62 HB3 ARG 6 HB1 ARG 6 17.776 1.358 -13.562 63 HG2 ARG 6 HG2 ARG 6 18.152 2.087 -11.432 64 HG3 ARG 6 HG1 ARG 6 16.740 1.097 -11.061 65 HD2 ARG 6 HD2 ARG 6 18.481 0.477 -9.512 66 HD3 ARG 6 HD1 ARG 6 18.300 -0.842 -10.666 67 HE ARG 6 HE ARG 6 20.259 0.735 -11.757 68 HH11 ARG 6 HH21 ARG 6 19.712 -0.781 -8.695 69 HH12 ARG 6 HH22 ARG 6 21.394 -1.015 -8.354 70 HH21 ARG 6 HH11 ARG 6 22.467 0.432 -11.318 71 HH22 ARG 6 HH12 ARG 6 22.953 -0.327 -9.839 72 HA PRO 7 HA PRO 7 12.951 1.554 -14.100 73 HB2 PRO 7 HB2 PRO 7 10.866 0.238 -12.983 74 HB3 PRO 7 HB1 PRO 7 11.702 -0.361 -14.428 75 HG2 PRO 7 HG2 PRO 7 11.817 -1.332 -11.648 76 HG3 PRO 7 HG1 PRO 7 12.070 -2.206 -13.166 77 HD2 PRO 7 HD2 PRO 7 14.085 -1.203 -11.410 78 HD3 PRO 7 HD1 PRO 7 14.328 -1.930 -13.010 79 H ARG 8 HN ARG 8 11.416 3.008 -13.144 80 HA ARG 8 HA ARG 8 11.992 4.710 -11.274 81 HB2 ARG 8 HB2 ARG 8 9.264 3.409 -11.266 82 HB3 ARG 8 HB1 ARG 8 9.657 5.036 -10.709 83 HG2 ARG 8 HG2 ARG 8 10.455 5.588 -13.011 84 HG3 ARG 8 HG1 ARG 8 9.923 3.993 -13.543 85 HD2 ARG 8 HD2 ARG 8 8.012 5.171 -14.042 86 HD3 ARG 8 HD1 ARG 8 7.656 4.787 -12.361 87 HE ARG 8 HE ARG 8 7.923 7.037 -11.840 88 HH11 ARG 8 HH21 ARG 8 9.207 6.312 -14.971 89 HH12 ARG 8 HH22 ARG 8 9.486 7.969 -15.391 90 HH21 ARG 8 HH11 ARG 8 8.288 9.211 -12.384 91 HH22 ARG 8 HH12 ARG 8 8.967 9.610 -13.927 92 H LEU 9 HN LEU 9 10.548 1.581 -10.355 93 HA LEU 9 HA LEU 9 11.262 2.115 -7.547 94 HB2 LEU 9 HB2 LEU 9 9.798 0.137 -7.082 95 HB3 LEU 9 HB1 LEU 9 8.955 1.479 -7.860 96 HG LEU 9 HG LEU 9 10.139 -0.298 -9.832 97 HD11 LEU 9 HD11 LEU 9 8.544 -2.191 -9.399 98 HD12 LEU 9 HD12 LEU 9 8.187 -1.471 -7.829 99 HD13 LEU 9 HD13 LEU 9 9.815 -2.051 -8.184 100 HD21 LEU 9 HD21 LEU 9 7.853 -0.224 -10.725 101 HD22 LEU 9 HD22 LEU 9 8.353 1.392 -10.223 102 HD23 LEU 9 HD23 LEU 9 7.263 0.450 -9.205 103 H SER 10 HN SER 10 13.544 1.742 -8.502 104 HA SER 10 HA SER 10 14.921 -0.223 -9.429 105 HB2 SER 10 HB2 SER 10 15.296 1.012 -6.726 106 HB3 SER 10 HB1 SER 10 16.412 -0.223 -7.300 107 HG SER 10 HG SER 10 15.881 2.346 -8.303 108 H HIS 11 HN HIS 11 14.403 -2.328 -9.633 109 HA HIS 11 HA HIS 11 13.483 -3.811 -7.261 110 HB2 HIS 11 HB2 HIS 11 12.423 -5.292 -8.686 111 HB3 HIS 11 HB1 HIS 11 12.320 -3.804 -9.627 112 HD2 HIS 11 HD2 HIS 11 12.830 -7.089 -10.799 113 HE1 HIS 11 HE1 HIS 11 16.235 -5.205 -12.437 114 HE2 HIS 11 HE2 HIS 11 14.748 -7.259 -12.563 115 H LYS 12 HN LYS 12 16.288 -2.987 -7.858 116 HA LYS 12 HA LYS 12 18.201 -4.473 -8.738 117 HB2 LYS 12 HB2 LYS 12 17.818 -3.553 -5.925 118 HB3 LYS 12 HB1 LYS 12 19.221 -4.550 -6.308 119 HG2 LYS 12 HG2 LYS 12 19.894 -2.982 -8.064 120 HG3 LYS 12 HG1 LYS 12 18.458 -2.003 -7.766 121 HD2 LYS 12 HD2 LYS 12 20.192 -2.581 -5.416 122 HD3 LYS 12 HD1 LYS 12 20.830 -1.459 -6.618 123 HE2 LYS 12 HE2 LYS 12 18.962 0.011 -6.378 124 HE3 LYS 12 HE1 LYS 12 18.048 -1.188 -5.463 125 HZ1 LYS 12 HZ1 LYS 12 19.077 -0.635 -3.580 126 HZ2 LYS 12 HZ2 LYS 12 19.567 0.775 -4.389 127 HZ3 LYS 12 HZ3 LYS 12 20.606 -0.567 -4.310 128 H GLY 13 HN GLY 13 16.526 -5.638 -5.817 129 HA2 GLY 13 HA2 GLY 13 16.733 -7.747 -4.796 130 HA3 GLY 13 HA1 GLY 13 15.773 -8.113 -6.218 131 HA PRO 14 HA PRO 14 18.886 -11.037 -7.384 132 HB2 PRO 14 HB2 PRO 14 18.757 -10.853 -10.143 133 HB3 PRO 14 HB1 PRO 14 17.620 -11.777 -9.144 134 HG2 PRO 14 HG2 PRO 14 17.317 -9.080 -10.355 135 HG3 PRO 14 HG1 PRO 14 16.122 -10.373 -10.154 136 HD2 PRO 14 HD2 PRO 14 16.179 -8.194 -8.529 137 HD3 PRO 14 HD1 PRO 14 15.662 -9.794 -7.954 138 H MET 15 HN MET 15 20.691 -9.933 -6.596 139 HA MET 15 HA MET 15 22.954 -9.607 -7.802 140 HB2 MET 15 HB2 MET 15 23.240 -7.259 -8.603 141 HB3 MET 15 HB1 MET 15 22.177 -8.197 -9.634 142 HG2 MET 15 HG2 MET 15 20.464 -7.085 -7.713 143 HG3 MET 15 HG1 MET 15 21.616 -5.803 -8.060 144 HE1 MET 15 HE1 MET 15 21.598 -5.078 -11.570 145 HE2 MET 15 HE2 MET 15 22.080 -6.772 -11.590 146 HE3 MET 15 HE3 MET 15 22.623 -5.726 -10.282 147 HA PRO 16 HA PRO 16 22.702 -7.696 -3.614 148 HB2 PRO 16 HB2 PRO 16 23.715 -9.767 -2.186 149 HB3 PRO 16 HB1 PRO 16 22.002 -9.671 -2.635 150 HG2 PRO 16 HG2 PRO 16 24.167 -11.331 -3.785 151 HG3 PRO 16 HG1 PRO 16 22.442 -11.684 -3.603 152 HD2 PRO 16 HD2 PRO 16 23.703 -10.841 -5.972 153 HD3 PRO 16 HD1 PRO 16 21.952 -10.838 -5.669 154 H PHE 17 HN PHE 17 24.761 -7.670 -5.785 155 HA PHE 17 HA PHE 17 27.285 -8.112 -5.592 156 HB2 PHE 17 HB2 PHE 17 25.993 -5.424 -5.797 157 HB3 PHE 17 HB1 PHE 17 27.753 -5.536 -5.751 158 HD1 PHE 17 HD2 PHE 17 28.848 -7.286 -7.357 159 HD2 PHE 17 HD1 PHE 17 24.868 -5.741 -7.831 160 HE1 PHE 17 HE2 PHE 17 28.873 -7.951 -9.747 161 HE2 PHE 17 HE1 PHE 17 24.893 -6.405 -10.220 162 HZ PHE 17 HZ PHE 17 26.896 -7.511 -11.178 Start of MODEL 34 1 H1 LYS 1 HT1 LYS 1 27.148 10.930 -16.861 2 H2 LYS 1 HT2 LYS 1 27.241 9.424 -17.640 3 H3 LYS 1 HT3 LYS 1 26.371 9.580 -16.189 4 HA LYS 1 HA LYS 1 25.622 11.159 -18.562 5 HB2 LYS 1 HB2 LYS 1 25.786 8.518 -18.855 6 HB3 LYS 1 HB1 LYS 1 24.260 8.563 -17.972 7 HG2 LYS 1 HG2 LYS 1 23.536 10.368 -19.663 8 HG3 LYS 1 HG1 LYS 1 24.923 9.849 -20.622 9 HD2 LYS 1 HD2 LYS 1 23.853 7.437 -20.095 10 HD3 LYS 1 HD1 LYS 1 22.385 8.412 -20.031 11 HE2 LYS 1 HE2 LYS 1 24.289 8.032 -22.336 12 HE3 LYS 1 HE1 LYS 1 22.539 7.811 -22.305 13 HZ1 LYS 1 HZ1 LYS 1 23.339 10.465 -21.585 14 HZ2 LYS 1 HZ2 LYS 1 22.200 9.950 -22.736 15 HZ3 LYS 1 HZ3 LYS 1 23.846 10.041 -23.146 16 H PHE 2 HN PHE 2 23.558 12.031 -18.325 17 HA PHE 2 HA PHE 2 22.668 13.246 -16.191 18 HB2 PHE 2 HB2 PHE 2 21.393 13.326 -18.232 19 HB3 PHE 2 HB1 PHE 2 20.886 11.649 -18.034 20 HD1 PHE 2 HD1 PHE 2 20.810 14.950 -16.259 21 HD2 PHE 2 HD2 PHE 2 18.880 11.169 -16.921 22 HE1 PHE 2 HE1 PHE 2 18.881 15.694 -14.891 23 HE2 PHE 2 HE2 PHE 2 16.951 11.914 -15.554 24 HZ PHE 2 HZ PHE 2 16.951 14.177 -14.539 25 H ARG 3 HN ARG 3 21.568 9.919 -16.794 26 HA ARG 3 HA ARG 3 21.969 8.487 -14.645 27 HB2 ARG 3 HB2 ARG 3 21.385 10.040 -12.965 28 HB3 ARG 3 HB1 ARG 3 19.951 10.584 -13.833 29 HG2 ARG 3 HG2 ARG 3 19.428 9.149 -11.859 30 HG3 ARG 3 HG1 ARG 3 18.829 8.451 -13.357 31 HD2 ARG 3 HD2 ARG 3 20.647 6.877 -13.441 32 HD3 ARG 3 HD1 ARG 3 21.523 7.731 -12.178 33 HE ARG 3 HE ARG 3 20.119 6.744 -10.579 34 HH11 ARG 3 HH21 ARG 3 19.093 6.090 -13.821 35 HH12 ARG 3 HH22 ARG 3 17.962 4.862 -13.360 36 HH21 ARG 3 HH11 ARG 3 18.632 5.142 -9.969 37 HH22 ARG 3 HH12 ARG 3 17.698 4.329 -11.179 38 H ARG 4 HN ARG 4 18.805 9.796 -15.621 39 HA ARG 4 HA ARG 4 17.097 7.824 -15.699 40 HB2 ARG 4 HB2 ARG 4 16.693 9.965 -16.833 41 HB3 ARG 4 HB1 ARG 4 17.695 9.437 -18.186 42 HG2 ARG 4 HG2 ARG 4 15.687 7.441 -17.532 43 HG3 ARG 4 HG1 ARG 4 14.942 9.002 -17.881 44 HD2 ARG 4 HD2 ARG 4 16.036 9.131 -20.020 45 HD3 ARG 4 HD1 ARG 4 17.040 7.729 -19.655 46 HE ARG 4 HE ARG 4 14.268 7.061 -19.512 47 HH11 ARG 4 HH21 ARG 4 16.870 7.747 -21.688 48 HH12 ARG 4 HH22 ARG 4 16.227 6.788 -22.978 49 HH21 ARG 4 HH11 ARG 4 13.419 5.799 -21.198 50 HH22 ARG 4 HH12 ARG 4 14.273 5.685 -22.701 51 H GLN 5 HN GLN 5 16.666 5.903 -16.604 52 HA GLN 5 HA GLN 5 16.788 4.201 -18.246 53 HB2 GLN 5 HB2 GLN 5 18.519 3.916 -19.748 54 HB3 GLN 5 HB1 GLN 5 18.505 5.659 -19.554 55 HG2 GLN 5 HG2 GLN 5 20.242 4.949 -17.553 56 HG3 GLN 5 HG1 GLN 5 20.537 3.660 -18.713 57 HE21 GLN 5 HE21 GLN 5 19.747 5.704 -20.940 58 HE22 GLN 5 HE22 GLN 5 21.161 6.623 -21.130 59 H ARG 6 HN ARG 6 18.931 2.424 -18.402 60 HA ARG 6 HA ARG 6 18.776 0.543 -16.649 61 HB2 ARG 6 HB2 ARG 6 21.488 1.750 -17.205 62 HB3 ARG 6 HB1 ARG 6 21.162 0.085 -16.726 63 HG2 ARG 6 HG2 ARG 6 20.143 1.405 -19.262 64 HG3 ARG 6 HG1 ARG 6 21.499 0.283 -19.176 65 HD2 ARG 6 HD2 ARG 6 19.712 -1.260 -17.964 66 HD3 ARG 6 HD1 ARG 6 18.572 -0.252 -18.849 67 HE ARG 6 HE ARG 6 20.634 -1.183 -20.582 68 HH11 ARG 6 HH21 ARG 6 17.798 -2.158 -18.854 69 HH12 ARG 6 HH22 ARG 6 17.382 -3.416 -19.970 70 HH21 ARG 6 HH11 ARG 6 20.095 -2.830 -22.050 71 HH22 ARG 6 HH12 ARG 6 18.683 -3.796 -21.779 72 HA PRO 7 HA PRO 7 19.429 2.990 -12.805 73 HB2 PRO 7 HB2 PRO 7 17.363 1.963 -11.372 74 HB3 PRO 7 HB1 PRO 7 17.157 3.280 -12.541 75 HG2 PRO 7 HG2 PRO 7 16.454 0.420 -12.776 76 HG3 PRO 7 HG1 PRO 7 15.678 1.842 -13.490 77 HD2 PRO 7 HD2 PRO 7 17.438 0.086 -14.811 78 HD3 PRO 7 HD1 PRO 7 16.934 1.687 -15.392 79 H ARG 8 HN ARG 8 21.356 1.898 -12.361 80 HA ARG 8 HA ARG 8 22.223 -0.500 -11.891 81 HB2 ARG 8 HB2 ARG 8 22.430 1.614 -9.741 82 HB3 ARG 8 HB1 ARG 8 23.513 0.239 -9.949 83 HG2 ARG 8 HG2 ARG 8 24.677 1.293 -11.567 84 HG3 ARG 8 HG1 ARG 8 23.203 1.732 -12.430 85 HD2 ARG 8 HD2 ARG 8 22.870 3.658 -10.983 86 HD3 ARG 8 HD1 ARG 8 24.239 3.185 -9.982 87 HE ARG 8 HE ARG 8 24.367 4.613 -12.459 88 HH11 ARG 8 HH21 ARG 8 25.947 2.257 -10.478 89 HH12 ARG 8 HH22 ARG 8 27.529 2.594 -11.098 90 HH21 ARG 8 HH11 ARG 8 26.438 5.059 -13.279 91 HH22 ARG 8 HH12 ARG 8 27.807 4.180 -12.684 92 H LEU 9 HN LEU 9 20.118 1.064 -9.495 93 HA LEU 9 HA LEU 9 19.790 -0.393 -7.389 94 HB2 LEU 9 HB2 LEU 9 17.344 -0.133 -9.126 95 HB3 LEU 9 HB1 LEU 9 17.453 -0.048 -7.367 96 HG LEU 9 HG LEU 9 18.559 1.960 -9.349 97 HD11 LEU 9 HD11 LEU 9 16.200 2.271 -9.032 98 HD12 LEU 9 HD12 LEU 9 17.005 3.476 -8.027 99 HD13 LEU 9 HD13 LEU 9 16.339 2.017 -7.292 100 HD21 LEU 9 HD21 LEU 9 18.947 1.597 -6.381 101 HD22 LEU 9 HD22 LEU 9 19.044 3.200 -7.111 102 HD23 LEU 9 HD23 LEU 9 20.160 1.932 -7.617 103 H SER 10 HN SER 10 18.091 -1.577 -10.280 104 HA SER 10 HA SER 10 18.826 -4.014 -10.819 105 HB2 SER 10 HB2 SER 10 17.500 -5.525 -9.150 106 HB3 SER 10 HB1 SER 10 19.090 -4.943 -8.678 107 HG SER 10 HG SER 10 17.829 -4.414 -6.993 108 H HIS 11 HN HIS 11 16.815 -5.726 -10.874 109 HA HIS 11 HA HIS 11 14.248 -5.482 -10.988 110 HB2 HIS 11 HB2 HIS 11 13.590 -4.277 -13.120 111 HB3 HIS 11 HB1 HIS 11 14.092 -3.220 -11.809 112 HD2 HIS 11 HD2 HIS 11 14.691 -1.689 -14.452 113 HE1 HIS 11 HE1 HIS 11 18.514 -3.472 -14.604 114 HE2 HIS 11 HE2 HIS 11 17.070 -1.596 -15.523 115 H LYS 12 HN LYS 12 14.449 -7.619 -11.325 116 HA LYS 12 HA LYS 12 13.954 -9.411 -12.779 117 HB2 LYS 12 HB2 LYS 12 15.661 -8.105 -14.905 118 HB3 LYS 12 HB1 LYS 12 14.612 -9.501 -15.066 119 HG2 LYS 12 HG2 LYS 12 13.056 -7.343 -13.994 120 HG3 LYS 12 HG1 LYS 12 13.899 -6.776 -15.438 121 HD2 LYS 12 HD2 LYS 12 13.071 -8.755 -16.679 122 HD3 LYS 12 HD1 LYS 12 12.188 -9.270 -15.242 123 HE2 LYS 12 HE2 LYS 12 10.943 -7.110 -15.275 124 HE3 LYS 12 HE1 LYS 12 11.773 -6.685 -16.772 125 HZ1 LYS 12 HZ1 LYS 12 9.731 -8.737 -16.293 126 HZ2 LYS 12 HZ2 LYS 12 10.882 -9.003 -17.515 127 HZ3 LYS 12 HZ3 LYS 12 9.874 -7.636 -17.576 128 H GLY 13 HN GLY 13 17.082 -7.874 -12.408 129 HA2 GLY 13 HA2 GLY 13 18.253 -10.534 -11.887 130 HA3 GLY 13 HA1 GLY 13 19.091 -9.390 -12.930 131 HA PRO 14 HA PRO 14 19.269 -7.328 -8.631 132 HB2 PRO 14 HB2 PRO 14 17.953 -8.471 -6.543 133 HB3 PRO 14 HB1 PRO 14 17.168 -7.350 -7.672 134 HG2 PRO 14 HG2 PRO 14 17.021 -10.315 -7.540 135 HG3 PRO 14 HG1 PRO 14 15.761 -9.136 -7.938 136 HD2 PRO 14 HD2 PRO 14 17.157 -10.616 -9.818 137 HD3 PRO 14 HD1 PRO 14 16.348 -9.070 -10.158 138 H MET 15 HN MET 15 21.375 -7.761 -8.177 139 HA MET 15 HA MET 15 22.097 -10.435 -7.186 140 HB2 MET 15 HB2 MET 15 23.488 -8.334 -8.727 141 HB3 MET 15 HB1 MET 15 24.473 -9.158 -7.520 142 HG2 MET 15 HG2 MET 15 24.121 -11.276 -8.508 143 HG3 MET 15 HG1 MET 15 22.733 -10.708 -9.436 144 HE1 MET 15 HE1 MET 15 27.120 -9.565 -10.065 145 HE2 MET 15 HE2 MET 15 26.332 -10.147 -8.602 146 HE3 MET 15 HE3 MET 15 26.074 -8.486 -9.133 147 HA PRO 16 HA PRO 16 22.805 -8.861 -3.111 148 HB2 PRO 16 HB2 PRO 16 24.870 -10.412 -2.241 149 HB3 PRO 16 HB1 PRO 16 23.224 -11.038 -2.465 150 HG2 PRO 16 HG2 PRO 16 25.602 -11.291 -4.240 151 HG3 PRO 16 HG1 PRO 16 24.361 -12.491 -3.834 152 HD2 PRO 16 HD2 PRO 16 24.364 -11.078 -6.184 153 HD3 PRO 16 HD1 PRO 16 22.885 -11.699 -5.418 154 H PHE 17 HN PHE 17 24.471 -7.803 -5.504 155 HA PHE 17 HA PHE 17 25.681 -5.630 -4.729 156 HB2 PHE 17 HB2 PHE 17 26.985 -6.386 -2.930 157 HB3 PHE 17 HB1 PHE 17 27.424 -7.885 -3.754 158 HD1 PHE 17 HD2 PHE 17 29.101 -7.879 -5.573 159 HD2 PHE 17 HD1 PHE 17 28.188 -4.332 -3.331 160 HE1 PHE 17 HE2 PHE 17 31.174 -6.811 -6.417 161 HE2 PHE 17 HE1 PHE 17 30.260 -3.263 -4.175 162 HZ PHE 17 HZ PHE 17 31.754 -4.503 -5.718 Start of MODEL 35 1 H1 LYS 1 HT1 LYS 1 25.852 1.619 15.272 2 H2 LYS 1 HT2 LYS 1 25.725 0.040 14.660 3 H3 LYS 1 HT3 LYS 1 26.354 0.303 16.216 4 HA LYS 1 HA LYS 1 24.356 0.258 17.135 5 HB2 LYS 1 HB2 LYS 1 22.563 1.771 16.340 6 HB3 LYS 1 HB1 LYS 1 24.104 2.618 16.482 7 HG2 LYS 1 HG2 LYS 1 24.088 1.545 13.883 8 HG3 LYS 1 HG1 LYS 1 22.468 2.198 14.126 9 HD2 LYS 1 HD2 LYS 1 25.058 3.699 14.615 10 HD3 LYS 1 HD1 LYS 1 23.993 3.922 13.228 11 HE2 LYS 1 HE2 LYS 1 22.910 5.476 14.456 12 HE3 LYS 1 HE1 LYS 1 22.292 4.141 15.429 13 HZ1 LYS 1 HZ1 LYS 1 24.747 4.470 16.446 14 HZ2 LYS 1 HZ2 LYS 1 23.347 5.190 17.083 15 HZ3 LYS 1 HZ3 LYS 1 24.358 6.068 16.038 16 H PHE 2 HN PHE 2 21.793 0.135 16.079 17 HA PHE 2 HA PHE 2 21.115 -2.334 15.580 18 HB2 PHE 2 HB2 PHE 2 19.382 -0.770 15.434 19 HB3 PHE 2 HB1 PHE 2 20.161 0.113 14.124 20 HD1 PHE 2 HD1 PHE 2 19.333 -3.518 14.666 21 HD2 PHE 2 HD2 PHE 2 18.912 -0.050 12.168 22 HE1 PHE 2 HE1 PHE 2 18.066 -4.861 13.013 23 HE2 PHE 2 HE2 PHE 2 17.648 -1.390 10.514 24 HZ PHE 2 HZ PHE 2 17.221 -3.798 10.937 25 H ARG 3 HN ARG 3 21.480 -0.470 12.589 26 HA ARG 3 HA ARG 3 23.500 -1.430 11.202 27 HB2 ARG 3 HB2 ARG 3 22.618 -3.484 9.959 28 HB3 ARG 3 HB1 ARG 3 23.183 -3.769 11.598 29 HG2 ARG 3 HG2 ARG 3 21.118 -4.449 12.250 30 HG3 ARG 3 HG1 ARG 3 20.378 -2.999 11.573 31 HD2 ARG 3 HD2 ARG 3 21.234 -5.356 9.881 32 HD3 ARG 3 HD1 ARG 3 19.615 -5.197 10.553 33 HE ARG 3 HE ARG 3 20.516 -2.899 9.022 34 HH11 ARG 3 HH21 ARG 3 18.929 -5.974 9.046 35 HH12 ARG 3 HH22 ARG 3 18.014 -5.670 7.607 36 HH21 ARG 3 HH11 ARG 3 19.319 -2.492 7.133 37 HH22 ARG 3 HH12 ARG 3 18.235 -3.698 6.525 38 H ARG 4 HN ARG 4 20.643 -0.025 11.389 39 HA ARG 4 HA ARG 4 19.073 0.005 9.298 40 HB2 ARG 4 HB2 ARG 4 18.680 2.238 9.641 41 HB3 ARG 4 HB1 ARG 4 19.609 1.878 11.085 42 HG2 ARG 4 HG2 ARG 4 20.674 3.799 10.294 43 HG3 ARG 4 HG1 ARG 4 21.693 2.513 9.660 44 HD2 ARG 4 HD2 ARG 4 21.329 3.243 7.568 45 HD3 ARG 4 HD1 ARG 4 19.598 3.020 7.756 46 HE ARG 4 HE ARG 4 21.079 5.514 8.039 47 HH11 ARG 4 HH21 ARG 4 18.154 3.754 8.617 48 HH12 ARG 4 HH22 ARG 4 17.173 5.171 8.764 49 HH21 ARG 4 HH11 ARG 4 19.797 7.373 8.229 50 HH22 ARG 4 HH12 ARG 4 18.101 7.219 8.547 51 H GLN 5 HN GLN 5 18.968 0.717 7.156 52 HA GLN 5 HA GLN 5 20.395 1.970 5.396 53 HB2 GLN 5 HB2 GLN 5 22.155 0.525 4.411 54 HB3 GLN 5 HB1 GLN 5 22.577 1.030 6.034 55 HG2 GLN 5 HG2 GLN 5 21.248 -1.288 6.581 56 HG3 GLN 5 HG1 GLN 5 21.875 -1.660 4.984 57 HE21 GLN 5 HE21 GLN 5 23.464 0.340 7.519 58 HE22 GLN 5 HE22 GLN 5 24.814 -0.678 7.672 59 H ARG 6 HN ARG 6 18.629 -0.744 6.191 60 HA ARG 6 HA ARG 6 18.099 -2.492 4.376 61 HB2 ARG 6 HB2 ARG 6 15.619 -1.837 4.373 62 HB3 ARG 6 HB1 ARG 6 16.378 -2.142 5.934 63 HG2 ARG 6 HG2 ARG 6 16.650 0.641 5.049 64 HG3 ARG 6 HG1 ARG 6 14.973 0.143 5.266 65 HD2 ARG 6 HD2 ARG 6 17.186 -0.158 7.316 66 HD3 ARG 6 HD1 ARG 6 15.890 1.033 7.369 67 HE ARG 6 HE ARG 6 15.694 -1.744 8.102 68 HH11 ARG 6 HH21 ARG 6 14.023 1.016 6.853 69 HH12 ARG 6 HH22 ARG 6 12.461 0.481 7.378 70 HH21 ARG 6 HH11 ARG 6 13.649 -2.455 8.790 71 HH22 ARG 6 HH12 ARG 6 12.250 -1.485 8.475 72 HA PRO 7 HA PRO 7 18.618 0.212 0.635 73 HB2 PRO 7 HB2 PRO 7 19.272 -2.434 -0.542 74 HB3 PRO 7 HB1 PRO 7 20.162 -0.904 -0.638 75 HG2 PRO 7 HG2 PRO 7 21.013 -2.941 0.865 76 HG3 PRO 7 HG1 PRO 7 21.244 -1.252 1.349 77 HD2 PRO 7 HD2 PRO 7 19.276 -3.257 2.385 78 HD3 PRO 7 HD1 PRO 7 20.125 -1.959 3.252 79 H ARG 8 HN ARG 8 17.412 0.266 -1.344 80 HA ARG 8 HA ARG 8 14.900 -1.256 -1.195 81 HB2 ARG 8 HB2 ARG 8 15.708 1.352 -2.437 82 HB3 ARG 8 HB1 ARG 8 14.299 0.490 -3.055 83 HG2 ARG 8 HG2 ARG 8 14.508 0.775 -0.097 84 HG3 ARG 8 HG1 ARG 8 14.126 2.232 -1.015 85 HD2 ARG 8 HD2 ARG 8 12.158 1.288 -1.918 86 HD3 ARG 8 HD1 ARG 8 12.651 -0.352 -1.506 87 HE ARG 8 HE ARG 8 12.456 0.935 0.915 88 HH11 ARG 8 HH21 ARG 8 10.405 0.426 -1.826 89 HH12 ARG 8 HH22 ARG 8 8.939 0.428 -0.904 90 HH21 ARG 8 HH11 ARG 8 10.537 0.937 2.131 91 HH22 ARG 8 HH12 ARG 8 9.013 0.718 1.337 92 H LEU 9 HN LEU 9 16.039 -3.172 -1.981 93 HA LEU 9 HA LEU 9 17.454 -3.916 -4.008 94 HB2 LEU 9 HB2 LEU 9 14.638 -4.973 -4.024 95 HB3 LEU 9 HB1 LEU 9 16.139 -5.834 -4.365 96 HG LEU 9 HG LEU 9 15.208 -4.776 -1.684 97 HD11 LEU 9 HD11 LEU 9 14.646 -7.153 -2.916 98 HD12 LEU 9 HD12 LEU 9 14.722 -6.940 -1.166 99 HD13 LEU 9 HD13 LEU 9 16.121 -7.564 -2.040 100 HD21 LEU 9 HD21 LEU 9 17.403 -5.952 -0.947 101 HD22 LEU 9 HD22 LEU 9 17.532 -4.349 -1.670 102 HD23 LEU 9 HD23 LEU 9 17.891 -5.782 -2.632 103 H SER 10 HN SER 10 17.872 -2.769 -5.791 104 HA SER 10 HA SER 10 16.788 -1.071 -7.386 105 HB2 SER 10 HB2 SER 10 18.747 -2.169 -8.162 106 HB3 SER 10 HB1 SER 10 17.901 -3.703 -8.343 107 HG SER 10 HG SER 10 17.842 -1.402 -9.930 108 H HIS 11 HN HIS 11 16.193 -4.034 -9.024 109 HA HIS 11 HA HIS 11 13.778 -4.947 -8.900 110 HB2 HIS 11 HB2 HIS 11 13.426 -2.079 -9.732 111 HB3 HIS 11 HB1 HIS 11 12.378 -3.304 -10.432 112 HD2 HIS 11 HD2 HIS 11 11.704 -1.021 -7.793 113 HE1 HIS 11 HE1 HIS 11 10.636 -4.668 -5.954 114 HE2 HIS 11 HE2 HIS 11 10.421 -2.142 -5.814 115 H LYS 12 HN LYS 12 15.260 -6.254 -10.092 116 HA LYS 12 HA LYS 12 14.694 -7.181 -12.442 117 HB2 LYS 12 HB2 LYS 12 14.603 -5.214 -13.740 118 HB3 LYS 12 HB1 LYS 12 16.065 -4.552 -13.001 119 HG2 LYS 12 HG2 LYS 12 17.477 -5.964 -14.227 120 HG3 LYS 12 HG1 LYS 12 16.189 -7.123 -14.557 121 HD2 LYS 12 HD2 LYS 12 15.853 -4.342 -15.595 122 HD3 LYS 12 HD1 LYS 12 17.007 -5.393 -16.417 123 HE2 LYS 12 HE2 LYS 12 15.367 -6.895 -17.093 124 HE3 LYS 12 HE1 LYS 12 14.286 -6.470 -15.766 125 HZ1 LYS 12 HZ1 LYS 12 14.879 -4.867 -18.189 126 HZ2 LYS 12 HZ2 LYS 12 14.033 -4.257 -16.847 127 HZ3 LYS 12 HZ3 LYS 12 13.393 -5.551 -17.744 128 H GLY 13 HN GLY 13 15.830 -8.940 -11.932 129 HA2 GLY 13 HA2 GLY 13 17.617 -10.330 -11.511 130 HA3 GLY 13 HA1 GLY 13 18.487 -9.284 -12.628 131 HA PRO 14 HA PRO 14 19.333 -7.195 -8.398 132 HB2 PRO 14 HB2 PRO 14 18.142 -8.295 -6.176 133 HB3 PRO 14 HB1 PRO 14 17.432 -6.975 -7.127 134 HG2 PRO 14 HG2 PRO 14 16.810 -9.884 -7.165 135 HG3 PRO 14 HG1 PRO 14 15.723 -8.492 -7.308 136 HD2 PRO 14 HD2 PRO 14 16.521 -9.971 -9.465 137 HD3 PRO 14 HD1 PRO 14 16.117 -8.242 -9.574 138 H MET 15 HN MET 15 21.409 -7.851 -8.196 139 HA MET 15 HA MET 15 21.962 -10.604 -7.315 140 HB2 MET 15 HB2 MET 15 24.361 -9.200 -7.941 141 HB3 MET 15 HB1 MET 15 23.618 -10.535 -8.819 142 HG2 MET 15 HG2 MET 15 22.167 -8.914 -10.020 143 HG3 MET 15 HG1 MET 15 22.980 -7.592 -9.179 144 HE1 MET 15 HE1 MET 15 24.538 -6.231 -10.620 145 HE2 MET 15 HE2 MET 15 26.130 -6.947 -10.852 146 HE3 MET 15 HE3 MET 15 25.354 -7.034 -9.272 147 HA PRO 16 HA PRO 16 23.428 -9.864 -3.247 148 HB2 PRO 16 HB2 PRO 16 26.224 -10.184 -4.274 149 HB3 PRO 16 HB1 PRO 16 25.449 -10.934 -2.867 150 HG2 PRO 16 HG2 PRO 16 25.823 -12.234 -5.199 151 HG3 PRO 16 HG1 PRO 16 24.471 -12.570 -4.107 152 HD2 PRO 16 HD2 PRO 16 24.424 -11.313 -6.761 153 HD3 PRO 16 HD1 PRO 16 23.079 -11.975 -5.808 154 H PHE 17 HN PHE 17 25.370 -8.343 -5.786 155 HA PHE 17 HA PHE 17 25.662 -6.026 -6.116 156 HB2 PHE 17 HB2 PHE 17 24.017 -5.662 -4.139 157 HB3 PHE 17 HB1 PHE 17 25.483 -5.505 -3.166 158 HD1 PHE 17 HD2 PHE 17 27.077 -3.683 -3.567 159 HD2 PHE 17 HD1 PHE 17 23.454 -4.028 -5.849 160 HE1 PHE 17 HE2 PHE 17 27.368 -1.358 -4.380 161 HE2 PHE 17 HE1 PHE 17 23.745 -1.704 -6.662 162 HZ PHE 17 HZ PHE 17 25.701 -0.369 -5.928 Start of MODEL 36 1 H1 LYS 1 HT1 LYS 1 23.944 17.364 -2.131 2 H2 LYS 1 HT2 LYS 1 25.143 16.179 -1.919 3 H3 LYS 1 HT3 LYS 1 24.786 17.263 -0.662 4 HA LYS 1 HA LYS 1 23.466 15.683 0.146 5 HB2 LYS 1 HB2 LYS 1 21.901 17.348 -0.970 6 HB3 LYS 1 HB1 LYS 1 21.779 16.210 -2.313 7 HG2 LYS 1 HG2 LYS 1 19.983 15.503 -1.038 8 HG3 LYS 1 HG1 LYS 1 21.253 14.490 -0.351 9 HD2 LYS 1 HD2 LYS 1 20.372 15.382 1.592 10 HD3 LYS 1 HD1 LYS 1 21.596 16.600 1.232 11 HE2 LYS 1 HE2 LYS 1 19.774 17.826 -0.086 12 HE3 LYS 1 HE1 LYS 1 18.626 16.731 0.686 13 HZ1 LYS 1 HZ1 LYS 1 18.925 18.839 1.895 14 HZ2 LYS 1 HZ2 LYS 1 20.559 18.448 2.147 15 HZ3 LYS 1 HZ3 LYS 1 19.336 17.485 2.830 16 H PHE 2 HN PHE 2 24.453 13.739 0.096 17 HA PHE 2 HA PHE 2 25.449 12.091 -1.670 18 HB2 PHE 2 HB2 PHE 2 25.138 11.360 0.600 19 HB3 PHE 2 HB1 PHE 2 23.392 11.264 0.379 20 HD1 PHE 2 HD2 PHE 2 26.549 9.983 -1.194 21 HD2 PHE 2 HD1 PHE 2 22.462 9.185 -0.143 22 HE1 PHE 2 HE2 PHE 2 26.787 7.660 -2.030 23 HE2 PHE 2 HE1 PHE 2 22.699 6.864 -0.979 24 HZ PHE 2 HZ PHE 2 24.863 6.100 -1.921 25 H ARG 3 HN ARG 3 21.999 11.558 -1.019 26 HA ARG 3 HA ARG 3 20.216 11.427 -2.541 27 HB2 ARG 3 HB2 ARG 3 21.845 12.502 -4.277 28 HB3 ARG 3 HB1 ARG 3 22.072 10.838 -4.822 29 HG2 ARG 3 HG2 ARG 3 19.374 10.888 -4.639 30 HG3 ARG 3 HG1 ARG 3 19.679 12.583 -5.023 31 HD2 ARG 3 HD2 ARG 3 19.398 11.336 -7.096 32 HD3 ARG 3 HD1 ARG 3 21.075 11.854 -6.955 33 HE ARG 3 HE ARG 3 20.851 9.288 -5.825 34 HH11 ARG 3 HH21 ARG 3 20.574 10.914 -8.867 35 HH12 ARG 3 HH22 ARG 3 21.072 9.544 -9.801 36 HH21 ARG 3 HH11 ARG 3 21.506 7.487 -7.044 37 HH22 ARG 3 HH12 ARG 3 21.600 7.604 -8.770 38 H ARG 4 HN ARG 4 19.257 9.581 -2.008 39 HA ARG 4 HA ARG 4 20.675 7.036 -2.379 40 HB2 ARG 4 HB2 ARG 4 19.487 7.683 -0.203 41 HB3 ARG 4 HB1 ARG 4 17.979 7.429 -1.081 42 HG2 ARG 4 HG2 ARG 4 19.438 5.165 -1.714 43 HG3 ARG 4 HG1 ARG 4 19.881 5.458 -0.034 44 HD2 ARG 4 HD2 ARG 4 17.066 5.232 -1.132 45 HD3 ARG 4 HD1 ARG 4 17.888 4.042 -0.126 46 HE ARG 4 HE ARG 4 16.552 6.389 0.794 47 HH11 ARG 4 HH21 ARG 4 19.309 4.362 1.311 48 HH12 ARG 4 HH22 ARG 4 19.456 4.755 2.991 49 HH21 ARG 4 HH11 ARG 4 16.743 6.915 2.994 50 HH22 ARG 4 HH12 ARG 4 18.003 6.201 3.945 51 H GLN 5 HN GLN 5 19.794 5.335 -3.532 52 HA GLN 5 HA GLN 5 17.647 4.563 -4.719 53 HB2 GLN 5 HB2 GLN 5 17.170 5.731 -6.824 54 HB3 GLN 5 HB1 GLN 5 16.962 6.831 -5.486 55 HG2 GLN 5 HG2 GLN 5 19.555 7.331 -5.994 56 HG3 GLN 5 HG1 GLN 5 19.079 6.776 -7.594 57 HE21 GLN 5 HE21 GLN 5 17.472 8.843 -5.098 58 HE22 GLN 5 HE22 GLN 5 17.108 10.097 -6.178 59 H ARG 6 HN ARG 6 18.455 4.891 -7.638 60 HA ARG 6 HA ARG 6 20.157 4.221 -9.104 61 HB2 ARG 6 HB2 ARG 6 21.515 2.735 -6.856 62 HB3 ARG 6 HB1 ARG 6 22.151 3.149 -8.439 63 HG2 ARG 6 HG2 ARG 6 21.292 5.588 -7.237 64 HG3 ARG 6 HG1 ARG 6 22.267 4.724 -6.048 65 HD2 ARG 6 HD2 ARG 6 23.065 5.364 -8.895 66 HD3 ARG 6 HD1 ARG 6 23.698 6.125 -7.439 67 HE ARG 6 HE ARG 6 24.542 3.625 -8.534 68 HH11 ARG 6 HH21 ARG 6 23.932 5.328 -5.584 69 HH12 ARG 6 HH22 ARG 6 25.047 4.386 -4.650 70 HH21 ARG 6 HH11 ARG 6 26.001 2.383 -7.314 71 HH22 ARG 6 HH12 ARG 6 26.218 2.720 -5.629 72 HA PRO 7 HA PRO 7 17.659 0.331 -8.725 73 HB2 PRO 7 HB2 PRO 7 15.851 0.849 -10.685 74 HB3 PRO 7 HB1 PRO 7 15.648 1.425 -9.020 75 HG2 PRO 7 HG2 PRO 7 16.490 2.904 -11.443 76 HG3 PRO 7 HG1 PRO 7 15.554 3.456 -10.045 77 HD2 PRO 7 HD2 PRO 7 18.283 3.948 -10.469 78 HD3 PRO 7 HD1 PRO 7 17.432 4.120 -8.920 79 H ARG 8 HN ARG 8 19.820 -0.355 -9.605 80 HA ARG 8 HA ARG 8 21.023 -0.422 -11.905 81 HB2 ARG 8 HB2 ARG 8 20.052 -2.918 -10.509 82 HB3 ARG 8 HB1 ARG 8 21.275 -2.913 -11.781 83 HG2 ARG 8 HG2 ARG 8 21.659 -1.015 -9.512 84 HG3 ARG 8 HG1 ARG 8 21.933 -2.727 -9.188 85 HD2 ARG 8 HD2 ARG 8 23.179 -1.274 -11.531 86 HD3 ARG 8 HD1 ARG 8 23.975 -1.433 -9.969 87 HE ARG 8 HE ARG 8 23.093 -3.965 -11.009 88 HH11 ARG 8 HH21 ARG 8 25.538 -1.520 -11.141 89 HH12 ARG 8 HH22 ARG 8 26.784 -2.599 -11.672 90 HH21 ARG 8 HH11 ARG 8 24.720 -5.386 -11.708 91 HH22 ARG 8 HH12 ARG 8 26.321 -4.788 -11.994 92 H LEU 9 HN LEU 9 19.750 0.337 -13.613 93 HA LEU 9 HA LEU 9 17.509 -0.144 -14.802 94 HB2 LEU 9 HB2 LEU 9 19.939 -0.788 -16.455 95 HB3 LEU 9 HB1 LEU 9 18.471 0.062 -16.939 96 HG LEU 9 HG LEU 9 20.624 1.055 -15.055 97 HD11 LEU 9 HD11 LEU 9 20.894 2.816 -16.710 98 HD12 LEU 9 HD12 LEU 9 19.526 2.202 -17.638 99 HD13 LEU 9 HD13 LEU 9 21.010 1.256 -17.525 100 HD21 LEU 9 HD21 LEU 9 19.103 3.152 -15.085 101 HD22 LEU 9 HD22 LEU 9 18.609 1.805 -14.059 102 HD23 LEU 9 HD23 LEU 9 17.830 2.055 -15.622 103 H SER 10 HN SER 10 16.267 -1.878 -14.512 104 HA SER 10 HA SER 10 15.361 -3.853 -15.413 105 HB2 SER 10 HB2 SER 10 18.129 -5.031 -15.628 106 HB3 SER 10 HB1 SER 10 16.642 -5.552 -16.413 107 HG SER 10 HG SER 10 18.406 -4.052 -17.476 108 H HIS 11 HN HIS 11 17.181 -6.248 -14.534 109 HA HIS 11 HA HIS 11 16.099 -7.347 -12.468 110 HB2 HIS 11 HB2 HIS 11 18.647 -7.436 -11.489 111 HB3 HIS 11 HB1 HIS 11 18.014 -8.469 -12.768 112 HD2 HIS 11 HD2 HIS 11 19.441 -4.739 -12.929 113 HE1 HIS 11 HE1 HIS 11 21.192 -7.054 -15.993 114 HE2 HIS 11 HE2 HIS 11 21.087 -4.739 -14.956 115 H LYS 12 HN LYS 12 14.885 -5.965 -11.135 116 HA LYS 12 HA LYS 12 16.396 -4.187 -9.340 117 HB2 LYS 12 HB2 LYS 12 14.164 -3.637 -10.739 118 HB3 LYS 12 HB1 LYS 12 13.420 -4.259 -9.270 119 HG2 LYS 12 HG2 LYS 12 15.492 -2.043 -9.385 120 HG3 LYS 12 HG1 LYS 12 13.762 -1.812 -9.143 121 HD2 LYS 12 HD2 LYS 12 13.916 -3.262 -7.097 122 HD3 LYS 12 HD1 LYS 12 15.668 -3.281 -7.302 123 HE2 LYS 12 HE2 LYS 12 15.130 -1.528 -5.728 124 HE3 LYS 12 HE1 LYS 12 15.625 -0.763 -7.239 125 HZ1 LYS 12 HZ1 LYS 12 13.610 0.233 -6.321 126 HZ2 LYS 12 HZ2 LYS 12 12.816 -1.266 -6.417 127 HZ3 LYS 12 HZ3 LYS 12 13.319 -0.475 -7.834 128 H GLY 13 HN GLY 13 16.980 -6.659 -8.662 129 HA2 GLY 13 HA2 GLY 13 16.072 -6.936 -6.011 130 HA3 GLY 13 HA1 GLY 13 15.197 -8.081 -7.022 131 HA PRO 14 HA PRO 14 18.749 -10.678 -7.129 132 HB2 PRO 14 HB2 PRO 14 19.107 -11.358 -9.750 133 HB3 PRO 14 HB1 PRO 14 17.727 -11.903 -8.779 134 HG2 PRO 14 HG2 PRO 14 17.834 -9.908 -10.925 135 HG3 PRO 14 HG1 PRO 14 16.465 -10.850 -10.323 136 HD2 PRO 14 HD2 PRO 14 17.076 -8.119 -9.736 137 HD3 PRO 14 HD1 PRO 14 15.768 -9.105 -9.050 138 H MET 15 HN MET 15 20.662 -9.910 -6.530 139 HA MET 15 HA MET 15 22.959 -9.698 -7.690 140 HB2 MET 15 HB2 MET 15 23.381 -7.370 -8.488 141 HB3 MET 15 HB1 MET 15 22.290 -8.256 -9.536 142 HG2 MET 15 HG2 MET 15 20.602 -7.053 -7.649 143 HG3 MET 15 HG1 MET 15 21.825 -5.832 -7.974 144 HE1 MET 15 HE1 MET 15 22.858 -5.747 -10.198 145 HE2 MET 15 HE2 MET 15 21.889 -5.192 -11.561 146 HE3 MET 15 HE3 MET 15 22.333 -6.892 -11.439 147 HA PRO 16 HA PRO 16 22.745 -7.774 -3.511 148 HB2 PRO 16 HB2 PRO 16 23.602 -9.899 -2.065 149 HB3 PRO 16 HB1 PRO 16 21.908 -9.706 -2.553 150 HG2 PRO 16 HG2 PRO 16 24.000 -11.490 -3.651 151 HG3 PRO 16 HG1 PRO 16 22.253 -11.740 -3.515 152 HD2 PRO 16 HD2 PRO 16 23.630 -10.964 -5.847 153 HD3 PRO 16 HD1 PRO 16 21.873 -10.876 -5.596 154 H PHE 17 HN PHE 17 24.857 -7.792 -5.621 155 HA PHE 17 HA PHE 17 27.296 -8.050 -3.983 156 HB2 PHE 17 HB2 PHE 17 28.369 -8.676 -5.862 157 HB3 PHE 17 HB1 PHE 17 26.767 -8.861 -6.575 158 HD1 PHE 17 HD1 PHE 17 25.668 -6.643 -7.491 159 HD2 PHE 17 HD2 PHE 17 29.882 -7.190 -6.856 160 HE1 PHE 17 HE1 PHE 17 26.147 -4.789 -9.068 161 HE2 PHE 17 HE2 PHE 17 30.360 -5.337 -8.433 162 HZ PHE 17 HZ PHE 17 28.494 -4.136 -9.538 Start of MODEL 37 1 H1 LYS 1 HT1 LYS 1 1.910 14.518 8.315 2 H2 LYS 1 HT2 LYS 1 3.021 14.186 9.556 3 H3 LYS 1 HT3 LYS 1 1.450 14.709 9.936 4 HA LYS 1 HA LYS 1 1.405 12.422 10.339 5 HB2 LYS 1 HB2 LYS 1 -0.453 13.350 8.884 6 HB3 LYS 1 HB1 LYS 1 0.431 12.738 7.488 7 HG2 LYS 1 HG2 LYS 1 -0.988 10.948 7.915 8 HG3 LYS 1 HG1 LYS 1 0.425 10.471 8.854 9 HD2 LYS 1 HD2 LYS 1 -1.144 10.230 10.509 10 HD3 LYS 1 HD1 LYS 1 -0.852 11.956 10.715 11 HE2 LYS 1 HE2 LYS 1 -3.132 10.596 9.284 12 HE3 LYS 1 HE1 LYS 1 -3.205 11.800 10.570 13 HZ1 LYS 1 HZ1 LYS 1 -2.318 13.442 9.056 14 HZ2 LYS 1 HZ2 LYS 1 -3.726 12.750 8.402 15 HZ3 LYS 1 HZ3 LYS 1 -2.198 12.288 7.819 16 H PHE 2 HN PHE 2 2.251 10.399 10.024 17 HA PHE 2 HA PHE 2 4.509 10.235 8.159 18 HB2 PHE 2 HB2 PHE 2 4.884 9.624 10.538 19 HB3 PHE 2 HB1 PHE 2 3.691 8.334 10.373 20 HD1 PHE 2 HD2 PHE 2 6.779 9.639 8.687 21 HD2 PHE 2 HD1 PHE 2 4.422 6.205 9.735 22 HE1 PHE 2 HE2 PHE 2 8.514 8.153 7.724 23 HE2 PHE 2 HE1 PHE 2 6.158 4.718 8.771 24 HZ PHE 2 HZ PHE 2 8.203 5.693 7.766 25 H ARG 3 HN ARG 3 4.826 8.182 7.016 26 HA ARG 3 HA ARG 3 2.271 7.164 5.962 27 HB2 ARG 3 HB2 ARG 3 3.942 8.225 4.382 28 HB3 ARG 3 HB1 ARG 3 5.020 6.875 4.722 29 HG2 ARG 3 HG2 ARG 3 2.908 5.415 4.113 30 HG3 ARG 3 HG1 ARG 3 2.381 6.881 3.287 31 HD2 ARG 3 HD2 ARG 3 3.582 5.613 1.661 32 HD3 ARG 3 HD1 ARG 3 4.659 6.916 2.155 33 HE ARG 3 HE ARG 3 5.128 4.637 3.774 34 HH11 ARG 3 HH21 ARG 3 5.507 5.842 0.552 35 HH12 ARG 3 HH22 ARG 3 6.917 4.894 0.215 36 HH21 ARG 3 HH11 ARG 3 6.978 3.391 3.340 37 HH22 ARG 3 HH12 ARG 3 7.750 3.507 1.793 38 H ARG 4 HN ARG 4 4.747 5.172 5.056 39 HA ARG 4 HA ARG 4 5.829 3.455 6.516 40 HB2 ARG 4 HB2 ARG 4 4.401 1.944 7.778 41 HB3 ARG 4 HB1 ARG 4 4.170 3.571 8.366 42 HG2 ARG 4 HG2 ARG 4 1.951 3.422 7.920 43 HG3 ARG 4 HG1 ARG 4 2.303 3.119 6.220 44 HD2 ARG 4 HD2 ARG 4 1.057 1.238 7.001 45 HD3 ARG 4 HD1 ARG 4 2.726 0.690 6.892 46 HE ARG 4 HE ARG 4 2.236 1.714 9.489 47 HH11 ARG 4 HH21 ARG 4 1.473 -0.940 7.402 48 HH12 ARG 4 HH22 ARG 4 1.189 -2.055 8.697 49 HH21 ARG 4 HH11 ARG 4 1.851 0.262 11.191 50 HH22 ARG 4 HH12 ARG 4 1.403 -1.375 10.843 51 H GLN 5 HN GLN 5 4.667 0.928 6.329 52 HA GLN 5 HA GLN 5 3.748 -0.637 4.822 53 HB2 GLN 5 HB2 GLN 5 4.307 1.274 2.544 54 HB3 GLN 5 HB1 GLN 5 3.383 -0.217 2.508 55 HG2 GLN 5 HG2 GLN 5 2.267 1.432 4.559 56 HG3 GLN 5 HG1 GLN 5 2.414 2.399 3.092 57 HE21 GLN 5 HE21 GLN 5 1.402 1.473 1.084 58 HE22 GLN 5 HE22 GLN 5 0.076 0.425 1.244 59 H ARG 6 HN ARG 6 5.179 -0.560 2.092 60 HA ARG 6 HA ARG 6 6.996 -2.381 2.040 61 HB2 ARG 6 HB2 ARG 6 7.000 0.277 0.791 62 HB3 ARG 6 HB1 ARG 6 8.567 -0.534 0.804 63 HG2 ARG 6 HG2 ARG 6 7.569 -2.530 -0.218 64 HG3 ARG 6 HG1 ARG 6 5.980 -1.764 -0.193 65 HD2 ARG 6 HD2 ARG 6 7.084 0.131 -1.551 66 HD3 ARG 6 HD1 ARG 6 8.399 -1.009 -1.826 67 HE ARG 6 HE ARG 6 7.023 -2.145 -3.308 68 HH11 ARG 6 HH21 ARG 6 5.174 -0.069 -1.246 69 HH12 ARG 6 HH22 ARG 6 3.682 -0.341 -2.081 70 HH21 ARG 6 HH11 ARG 6 5.068 -2.507 -4.407 71 HH22 ARG 6 HH12 ARG 6 3.621 -1.721 -3.870 72 HA PRO 7 HA PRO 7 9.744 -0.918 5.423 73 HB2 PRO 7 HB2 PRO 7 9.865 -3.221 6.828 74 HB3 PRO 7 HB1 PRO 7 8.487 -2.112 6.958 75 HG2 PRO 7 HG2 PRO 7 8.704 -4.699 5.536 76 HG3 PRO 7 HG1 PRO 7 7.308 -3.956 6.332 77 HD2 PRO 7 HD2 PRO 7 7.835 -3.951 3.555 78 HD3 PRO 7 HD1 PRO 7 6.627 -2.954 4.394 79 H ARG 8 HN ARG 8 11.782 -2.133 6.349 80 HA ARG 8 HA ARG 8 13.889 -2.223 4.840 81 HB2 ARG 8 HB2 ARG 8 13.477 -4.727 6.443 82 HB3 ARG 8 HB1 ARG 8 14.936 -3.755 6.253 83 HG2 ARG 8 HG2 ARG 8 13.685 -1.874 7.440 84 HG3 ARG 8 HG1 ARG 8 12.454 -3.073 7.842 85 HD2 ARG 8 HD2 ARG 8 14.089 -4.429 9.021 86 HD3 ARG 8 HD1 ARG 8 15.393 -3.357 8.520 87 HE ARG 8 HE ARG 8 13.607 -2.940 10.719 88 HH11 ARG 8 HH21 ARG 8 15.396 -1.380 8.201 89 HH12 ARG 8 HH22 ARG 8 15.562 0.117 9.057 90 HH21 ARG 8 HH11 ARG 8 13.823 -0.981 11.849 91 HH22 ARG 8 HH12 ARG 8 14.671 0.343 11.122 92 H LEU 9 HN LEU 9 11.814 -5.111 4.970 93 HA LEU 9 HA LEU 9 12.727 -7.002 3.468 94 HB2 LEU 9 HB2 LEU 9 10.103 -5.820 3.642 95 HB3 LEU 9 HB1 LEU 9 10.370 -6.496 2.035 96 HG LEU 9 HG LEU 9 11.091 -8.631 3.055 97 HD11 LEU 9 HD11 LEU 9 11.161 -6.966 5.422 98 HD12 LEU 9 HD12 LEU 9 11.804 -8.591 5.193 99 HD13 LEU 9 HD13 LEU 9 10.128 -8.368 5.693 100 HD21 LEU 9 HD21 LEU 9 8.415 -7.571 4.018 101 HD22 LEU 9 HD22 LEU 9 8.862 -9.276 3.995 102 HD23 LEU 9 HD23 LEU 9 8.732 -8.379 2.483 103 H SER 10 HN SER 10 11.397 -4.157 1.786 104 HA SER 10 HA SER 10 11.649 -4.356 -0.765 105 HB2 SER 10 HB2 SER 10 12.919 -2.248 0.936 106 HB3 SER 10 HB1 SER 10 13.083 -2.178 -0.816 107 HG SER 10 HG SER 10 10.990 -1.519 0.705 108 H HIS 11 HN HIS 11 12.862 -6.154 -1.462 109 HA HIS 11 HA HIS 11 15.793 -5.920 -1.294 110 HB2 HIS 11 HB2 HIS 11 13.924 -8.133 -1.315 111 HB3 HIS 11 HB1 HIS 11 15.131 -8.316 -2.588 112 HD2 HIS 11 HD2 HIS 11 15.808 -6.844 1.048 113 HE1 HIS 11 HE1 HIS 11 18.293 -10.199 0.427 114 HE2 HIS 11 HE2 HIS 11 17.719 -8.321 2.039 115 H LYS 12 HN LYS 12 16.235 -4.405 -2.844 116 HA LYS 12 HA LYS 12 15.433 -3.598 -5.156 117 HB2 LYS 12 HB2 LYS 12 18.200 -4.780 -4.871 118 HB3 LYS 12 HB1 LYS 12 17.707 -3.599 -6.086 119 HG2 LYS 12 HG2 LYS 12 16.883 -2.644 -3.514 120 HG3 LYS 12 HG1 LYS 12 18.584 -3.101 -3.421 121 HD2 LYS 12 HD2 LYS 12 19.026 -1.755 -5.472 122 HD3 LYS 12 HD1 LYS 12 17.340 -1.236 -5.462 123 HE2 LYS 12 HE2 LYS 12 19.229 -0.819 -3.131 124 HE3 LYS 12 HE1 LYS 12 18.934 0.396 -4.374 125 HZ1 LYS 12 HZ1 LYS 12 16.940 -0.791 -2.526 126 HZ2 LYS 12 HZ2 LYS 12 16.538 0.220 -3.831 127 HZ3 LYS 12 HZ3 LYS 12 17.482 0.815 -2.550 128 H GLY 13 HN GLY 13 16.946 -6.821 -4.960 129 HA2 GLY 13 HA2 GLY 13 15.493 -8.501 -6.283 130 HA3 GLY 13 HA1 GLY 13 15.881 -7.443 -7.638 131 HA PRO 14 HA PRO 14 18.985 -10.991 -7.269 132 HB2 PRO 14 HB2 PRO 14 18.717 -10.648 -10.218 133 HB3 PRO 14 HB1 PRO 14 18.777 -12.136 -9.256 134 HG2 PRO 14 HG2 PRO 14 16.498 -11.224 -10.315 135 HG3 PRO 14 HG1 PRO 14 16.546 -12.063 -8.755 136 HD2 PRO 14 HD2 PRO 14 16.147 -9.164 -9.317 137 HD3 PRO 14 HD1 PRO 14 15.553 -10.144 -7.959 138 H MET 15 HN MET 15 20.803 -10.006 -6.652 139 HA MET 15 HA MET 15 22.980 -9.341 -7.875 140 HB2 MET 15 HB2 MET 15 21.098 -7.065 -8.474 141 HB3 MET 15 HB1 MET 15 22.804 -6.737 -8.228 142 HG2 MET 15 HG2 MET 15 22.284 -9.011 -10.039 143 HG3 MET 15 HG1 MET 15 21.721 -7.454 -10.641 144 HE1 MET 15 HE1 MET 15 24.185 -5.291 -11.326 145 HE2 MET 15 HE2 MET 15 24.486 -5.255 -9.590 146 HE3 MET 15 HE3 MET 15 22.842 -5.456 -10.187 147 HA PRO 16 HA PRO 16 22.715 -7.887 -3.514 148 HB2 PRO 16 HB2 PRO 16 23.936 -9.995 -2.331 149 HB3 PRO 16 HB1 PRO 16 22.208 -10.001 -2.729 150 HG2 PRO 16 HG2 PRO 16 24.464 -11.359 -4.079 151 HG3 PRO 16 HG1 PRO 16 22.774 -11.858 -3.917 152 HD2 PRO 16 HD2 PRO 16 23.935 -10.665 -6.195 153 HD3 PRO 16 HD1 PRO 16 22.197 -10.866 -5.889 154 H PHE 17 HN PHE 17 25.036 -8.429 -5.802 155 HA PHE 17 HA PHE 17 27.525 -8.570 -5.177 156 HB2 PHE 17 HB2 PHE 17 26.112 -6.531 -6.722 157 HB3 PHE 17 HB1 PHE 17 27.697 -6.004 -6.153 158 HD1 PHE 17 HD1 PHE 17 25.885 -8.458 -8.221 159 HD2 PHE 17 HD2 PHE 17 29.740 -7.127 -6.870 160 HE1 PHE 17 HE1 PHE 17 26.975 -9.840 -9.968 161 HE2 PHE 17 HE2 PHE 17 30.829 -8.509 -8.618 162 HZ PHE 17 HZ PHE 17 29.447 -9.866 -10.167 Start of MODEL 38 1 H1 LYS 1 HT1 LYS 1 16.638 -11.498 -39.769 2 H2 LYS 1 HT2 LYS 1 15.875 -12.976 -39.419 3 H3 LYS 1 HT3 LYS 1 17.502 -12.734 -38.991 4 HA LYS 1 HA LYS 1 17.013 -11.439 -37.199 5 HB2 LYS 1 HB2 LYS 1 15.443 -10.086 -38.934 6 HB3 LYS 1 HB1 LYS 1 14.196 -10.860 -37.955 7 HG2 LYS 1 HG2 LYS 1 15.249 -9.965 -35.906 8 HG3 LYS 1 HG1 LYS 1 16.486 -9.180 -36.889 9 HD2 LYS 1 HD2 LYS 1 15.110 -7.475 -37.447 10 HD3 LYS 1 HD1 LYS 1 13.765 -8.564 -37.786 11 HE2 LYS 1 HE2 LYS 1 13.410 -6.961 -35.838 12 HE3 LYS 1 HE1 LYS 1 13.145 -8.667 -35.477 13 HZ1 LYS 1 HZ1 LYS 1 14.901 -8.737 -34.116 14 HZ2 LYS 1 HZ2 LYS 1 14.746 -7.045 -34.063 15 HZ3 LYS 1 HZ3 LYS 1 15.865 -7.766 -35.119 16 H PHE 2 HN PHE 2 15.478 -11.704 -35.344 17 HA PHE 2 HA PHE 2 13.493 -13.039 -34.551 18 HB2 PHE 2 HB2 PHE 2 13.502 -14.831 -36.155 19 HB3 PHE 2 HB1 PHE 2 15.175 -15.247 -35.765 20 HD1 PHE 2 HD1 PHE 2 11.800 -14.914 -34.176 21 HD2 PHE 2 HD2 PHE 2 15.619 -16.879 -34.149 22 HE1 PHE 2 HE1 PHE 2 11.009 -16.427 -32.378 23 HE2 PHE 2 HE2 PHE 2 14.828 -18.392 -32.350 24 HZ PHE 2 HZ PHE 2 12.523 -18.166 -31.465 25 H ARG 3 HN ARG 3 13.590 -13.192 -32.417 26 HA ARG 3 HA ARG 3 16.247 -13.518 -31.174 27 HB2 ARG 3 HB2 ARG 3 15.060 -11.406 -30.682 28 HB3 ARG 3 HB1 ARG 3 13.714 -12.333 -30.017 29 HG2 ARG 3 HG2 ARG 3 15.124 -13.251 -28.276 30 HG3 ARG 3 HG1 ARG 3 16.561 -12.529 -28.999 31 HD2 ARG 3 HD2 ARG 3 16.173 -10.551 -27.995 32 HD3 ARG 3 HD1 ARG 3 14.499 -10.534 -28.542 33 HE ARG 3 HE ARG 3 15.433 -11.308 -25.940 34 HH11 ARG 3 HH21 ARG 3 13.045 -11.862 -28.381 35 HH12 ARG 3 HH22 ARG 3 11.835 -12.406 -27.268 36 HH21 ARG 3 HH11 ARG 3 13.851 -12.018 -24.474 37 HH22 ARG 3 HH12 ARG 3 12.291 -12.495 -25.056 38 H ARG 4 HN ARG 4 16.670 -15.226 -29.947 39 HA ARG 4 HA ARG 4 15.642 -17.623 -29.871 40 HB2 ARG 4 HB2 ARG 4 17.022 -16.050 -27.840 41 HB3 ARG 4 HB1 ARG 4 16.051 -17.349 -27.151 42 HG2 ARG 4 HG2 ARG 4 18.333 -18.133 -27.683 43 HG3 ARG 4 HG1 ARG 4 17.130 -18.971 -28.662 44 HD2 ARG 4 HD2 ARG 4 18.185 -16.468 -29.837 45 HD3 ARG 4 HD1 ARG 4 19.355 -17.778 -29.689 46 HE ARG 4 HE ARG 4 16.961 -18.795 -30.799 47 HH11 ARG 4 HH21 ARG 4 19.631 -16.715 -31.519 48 HH12 ARG 4 HH22 ARG 4 19.548 -16.974 -33.230 49 HH21 ARG 4 HH11 ARG 4 16.840 -19.131 -33.041 50 HH22 ARG 4 HH12 ARG 4 17.969 -18.342 -34.091 51 H GLN 5 HN GLN 5 14.683 -15.763 -27.034 52 HA GLN 5 HA GLN 5 12.154 -15.256 -26.932 53 HB2 GLN 5 HB2 GLN 5 10.817 -17.300 -26.406 54 HB3 GLN 5 HB1 GLN 5 11.346 -17.255 -28.078 55 HG2 GLN 5 HG2 GLN 5 13.433 -18.549 -26.715 56 HG3 GLN 5 HG1 GLN 5 11.967 -19.180 -25.976 57 HE21 GLN 5 HE21 GLN 5 14.078 -19.917 -28.383 58 HE22 GLN 5 HE22 GLN 5 13.029 -20.693 -29.468 59 H ARG 6 HN ARG 6 11.099 -15.383 -24.887 60 HA ARG 6 HA ARG 6 10.946 -15.890 -22.599 61 HB2 ARG 6 HB2 ARG 6 12.529 -17.010 -21.387 62 HB3 ARG 6 HB1 ARG 6 12.963 -17.579 -22.983 63 HG2 ARG 6 HG2 ARG 6 14.546 -15.437 -22.976 64 HG3 ARG 6 HG1 ARG 6 14.345 -15.565 -21.231 65 HD2 ARG 6 HD2 ARG 6 15.066 -17.947 -21.361 66 HD3 ARG 6 HD1 ARG 6 15.368 -17.732 -23.082 67 HE ARG 6 HE ARG 6 17.021 -16.778 -20.910 68 HH11 ARG 6 HH21 ARG 6 16.032 -16.353 -24.200 69 HH12 ARG 6 HH22 ARG 6 17.481 -15.532 -24.674 70 HH21 ARG 6 HH11 ARG 6 18.922 -15.698 -21.525 71 HH22 ARG 6 HH12 ARG 6 19.118 -15.161 -23.160 72 HA PRO 7 HA PRO 7 11.963 -11.686 -21.640 73 HB2 PRO 7 HB2 PRO 7 11.708 -11.685 -18.905 74 HB3 PRO 7 HB1 PRO 7 10.331 -11.677 -20.023 75 HG2 PRO 7 HG2 PRO 7 11.517 -13.931 -18.495 76 HG3 PRO 7 HG1 PRO 7 9.820 -13.583 -18.864 77 HD2 PRO 7 HD2 PRO 7 11.283 -15.460 -20.213 78 HD3 PRO 7 HD1 PRO 7 9.927 -14.578 -20.946 79 H ARG 8 HN ARG 8 14.190 -11.984 -22.312 80 HA ARG 8 HA ARG 8 16.419 -12.911 -21.368 81 HB2 ARG 8 HB2 ARG 8 16.292 -9.915 -21.652 82 HB3 ARG 8 HB1 ARG 8 17.628 -10.996 -22.051 83 HG2 ARG 8 HG2 ARG 8 16.820 -10.966 -24.164 84 HG3 ARG 8 HG1 ARG 8 15.531 -12.008 -23.561 85 HD2 ARG 8 HD2 ARG 8 14.601 -10.047 -24.733 86 HD3 ARG 8 HD1 ARG 8 14.170 -10.025 -23.025 87 HE ARG 8 HE ARG 8 15.466 -8.111 -22.773 88 HH11 ARG 8 HH21 ARG 8 16.147 -9.702 -25.770 89 HH12 ARG 8 HH22 ARG 8 17.165 -8.436 -26.370 90 HH21 ARG 8 HH11 ARG 8 16.808 -6.452 -23.548 91 HH22 ARG 8 HH12 ARG 8 17.540 -6.596 -25.112 92 H LEU 9 HN LEU 9 16.106 -13.550 -19.170 93 HA LEU 9 HA LEU 9 15.594 -12.512 -16.861 94 HB2 LEU 9 HB2 LEU 9 18.399 -13.548 -17.275 95 HB3 LEU 9 HB1 LEU 9 17.433 -13.626 -15.802 96 HG LEU 9 HG LEU 9 16.811 -15.026 -18.422 97 HD11 LEU 9 HD11 LEU 9 18.684 -15.906 -16.888 98 HD12 LEU 9 HD12 LEU 9 17.404 -17.040 -17.318 99 HD13 LEU 9 HD13 LEU 9 17.400 -16.269 -15.733 100 HD21 LEU 9 HD21 LEU 9 15.100 -16.144 -16.739 101 HD22 LEU 9 HD22 LEU 9 14.692 -14.626 -17.537 102 HD23 LEU 9 HD23 LEU 9 15.277 -14.617 -15.874 103 H SER 10 HN SER 10 18.544 -11.514 -18.563 104 HA SER 10 HA SER 10 20.016 -9.914 -17.190 105 HB2 SER 10 HB2 SER 10 18.819 -9.544 -19.817 106 HB3 SER 10 HB1 SER 10 19.271 -8.018 -19.062 107 HG SER 10 HG SER 10 21.257 -9.545 -18.533 108 H HIS 11 HN HIS 11 16.873 -8.598 -18.220 109 HA HIS 11 HA HIS 11 16.508 -6.237 -17.241 110 HB2 HIS 11 HB2 HIS 11 14.316 -6.701 -17.201 111 HB3 HIS 11 HB1 HIS 11 14.781 -8.355 -17.596 112 HD2 HIS 11 HD2 HIS 11 14.237 -10.206 -15.588 113 HE1 HIS 11 HE1 HIS 11 13.258 -7.448 -12.545 114 HE2 HIS 11 HE2 HIS 11 13.338 -9.912 -13.154 115 H LYS 12 HN LYS 12 16.892 -5.040 -15.519 116 HA LYS 12 HA LYS 12 18.365 -5.269 -13.416 117 HB2 LYS 12 HB2 LYS 12 15.536 -4.264 -13.065 118 HB3 LYS 12 HB1 LYS 12 16.935 -3.822 -12.087 119 HG2 LYS 12 HG2 LYS 12 17.579 -3.434 -14.861 120 HG3 LYS 12 HG1 LYS 12 16.061 -2.611 -14.502 121 HD2 LYS 12 HD2 LYS 12 17.084 -1.417 -12.648 122 HD3 LYS 12 HD1 LYS 12 18.583 -2.327 -12.845 123 HE2 LYS 12 HE2 LYS 12 17.384 -0.524 -14.966 124 HE3 LYS 12 HE1 LYS 12 18.689 -0.052 -13.877 125 HZ1 LYS 12 HZ1 LYS 12 19.755 -0.792 -15.795 126 HZ2 LYS 12 HZ2 LYS 12 18.713 -2.120 -15.989 127 HZ3 LYS 12 HZ3 LYS 12 19.863 -2.115 -14.739 128 H GLY 13 HN GLY 13 18.583 -7.524 -12.884 129 HA2 GLY 13 HA2 GLY 13 16.416 -8.745 -11.336 130 HA3 GLY 13 HA1 GLY 13 17.890 -9.541 -11.875 131 HA PRO 14 HA PRO 14 18.278 -8.262 -7.379 132 HB2 PRO 14 HB2 PRO 14 18.549 -10.772 -6.330 133 HB3 PRO 14 HB1 PRO 14 16.984 -9.964 -6.532 134 HG2 PRO 14 HG2 PRO 14 18.251 -12.080 -8.183 135 HG3 PRO 14 HG1 PRO 14 16.546 -11.832 -7.773 136 HD2 PRO 14 HD2 PRO 14 17.665 -11.148 -10.205 137 HD3 PRO 14 HD1 PRO 14 16.199 -10.397 -9.538 138 H MET 15 HN MET 15 20.310 -7.450 -7.363 139 HA MET 15 HA MET 15 22.565 -9.218 -8.022 140 HB2 MET 15 HB2 MET 15 23.876 -7.127 -8.172 141 HB3 MET 15 HB1 MET 15 22.492 -7.132 -9.266 142 HG2 MET 15 HG2 MET 15 21.950 -5.140 -8.342 143 HG3 MET 15 HG1 MET 15 21.436 -6.068 -6.935 144 HE1 MET 15 HE1 MET 15 25.260 -3.659 -7.572 145 HE2 MET 15 HE2 MET 15 23.809 -3.730 -8.568 146 HE3 MET 15 HE3 MET 15 24.939 -5.081 -8.573 147 HA PRO 16 HA PRO 16 22.864 -9.579 -3.452 148 HB2 PRO 16 HB2 PRO 16 25.485 -10.733 -4.332 149 HB3 PRO 16 HB1 PRO 16 24.335 -11.339 -3.124 150 HG2 PRO 16 HG2 PRO 16 24.496 -12.433 -5.538 151 HG3 PRO 16 HG1 PRO 16 22.940 -12.248 -4.709 152 HD2 PRO 16 HD2 PRO 16 24.029 -10.726 -7.028 153 HD3 PRO 16 HD1 PRO 16 22.339 -11.077 -6.601 154 H PHE 17 HN PHE 17 25.193 -8.261 -5.702 155 HA PHE 17 HA PHE 17 25.733 -5.836 -4.935 156 HB2 PHE 17 HB2 PHE 17 26.038 -6.102 -2.620 157 HB3 PHE 17 HB1 PHE 17 26.966 -7.593 -2.820 158 HD1 PHE 17 HD2 PHE 17 27.079 -3.978 -3.818 159 HD2 PHE 17 HD1 PHE 17 29.296 -7.470 -2.655 160 HE1 PHE 17 HE2 PHE 17 29.175 -2.653 -3.833 161 HE2 PHE 17 HE1 PHE 17 31.391 -6.144 -2.669 162 HZ PHE 17 HZ PHE 17 31.331 -3.736 -3.258 Start of MODEL 39 1 H1 LYS 1 HT1 LYS 1 4.445 -26.673 8.312 2 H2 LYS 1 HT2 LYS 1 3.933 -26.310 6.733 3 H3 LYS 1 HT3 LYS 1 4.270 -25.056 7.830 4 HA LYS 1 HA LYS 1 6.319 -27.007 6.957 5 HB2 LYS 1 HB2 LYS 1 5.181 -24.657 5.574 6 HB3 LYS 1 HB1 LYS 1 6.943 -24.666 5.685 7 HG2 LYS 1 HG2 LYS 1 7.109 -26.760 4.568 8 HG3 LYS 1 HG1 LYS 1 5.386 -27.088 4.767 9 HD2 LYS 1 HD2 LYS 1 4.768 -25.558 3.107 10 HD3 LYS 1 HD1 LYS 1 6.279 -24.657 3.239 11 HE2 LYS 1 HE2 LYS 1 7.428 -26.116 1.887 12 HE3 LYS 1 HE1 LYS 1 6.494 -27.512 2.424 13 HZ1 LYS 1 HZ1 LYS 1 5.031 -27.244 0.784 14 HZ2 LYS 1 HZ2 LYS 1 6.174 -26.212 0.067 15 HZ3 LYS 1 HZ3 LYS 1 4.920 -25.568 1.016 16 H PHE 2 HN PHE 2 5.224 -24.187 8.638 17 HA PHE 2 HA PHE 2 6.208 -23.559 10.754 18 HB2 PHE 2 HB2 PHE 2 8.207 -25.053 10.417 19 HB3 PHE 2 HB1 PHE 2 8.902 -23.782 9.401 20 HD1 PHE 2 HD1 PHE 2 7.699 -24.599 12.816 21 HD2 PHE 2 HD2 PHE 2 9.813 -21.783 10.355 22 HE1 PHE 2 HE1 PHE 2 8.489 -23.417 14.847 23 HE2 PHE 2 HE2 PHE 2 10.601 -20.600 12.387 24 HZ PHE 2 HZ PHE 2 9.939 -21.417 14.633 25 H ARG 3 HN ARG 3 7.254 -22.653 7.533 26 HA ARG 3 HA ARG 3 6.862 -20.594 6.487 27 HB2 ARG 3 HB2 ARG 3 5.493 -19.965 8.620 28 HB3 ARG 3 HB1 ARG 3 6.963 -19.119 9.101 29 HG2 ARG 3 HG2 ARG 3 6.941 -17.835 7.016 30 HG3 ARG 3 HG1 ARG 3 5.513 -18.713 6.468 31 HD2 ARG 3 HD2 ARG 3 4.768 -16.610 7.381 32 HD3 ARG 3 HD1 ARG 3 4.304 -17.881 8.508 33 HE ARG 3 HE ARG 3 5.827 -17.013 10.053 34 HH11 ARG 3 HH21 ARG 3 6.245 -15.619 6.913 35 HH12 ARG 3 HH22 ARG 3 7.291 -14.353 7.462 36 HH21 ARG 3 HH11 ARG 3 7.188 -15.348 10.783 37 HH22 ARG 3 HH12 ARG 3 7.826 -14.199 9.654 38 H ARG 4 HN ARG 4 8.653 -19.704 9.407 39 HA ARG 4 HA ARG 4 11.046 -19.702 9.628 40 HB2 ARG 4 HB2 ARG 4 11.341 -20.555 7.258 41 HB3 ARG 4 HB1 ARG 4 11.228 -18.870 6.734 42 HG2 ARG 4 HG2 ARG 4 13.480 -18.885 7.073 43 HG3 ARG 4 HG1 ARG 4 13.032 -18.649 8.763 44 HD2 ARG 4 HD2 ARG 4 14.551 -20.492 8.740 45 HD3 ARG 4 HD1 ARG 4 12.948 -21.185 8.967 46 HE ARG 4 HE ARG 4 13.153 -22.202 6.887 47 HH11 ARG 4 HH21 ARG 4 15.501 -19.690 7.285 48 HH12 ARG 4 HH22 ARG 4 16.360 -20.073 5.831 49 HH21 ARG 4 HH11 ARG 4 14.274 -22.709 4.979 50 HH22 ARG 4 HH12 ARG 4 15.666 -21.783 4.526 51 H GLN 5 HN GLN 5 9.972 -17.393 7.153 52 HA GLN 5 HA GLN 5 9.139 -15.204 8.265 53 HB2 GLN 5 HB2 GLN 5 11.152 -13.788 8.931 54 HB3 GLN 5 HB1 GLN 5 10.710 -15.036 10.079 55 HG2 GLN 5 HG2 GLN 5 12.768 -15.963 9.887 56 HG3 GLN 5 HG1 GLN 5 12.543 -16.146 8.148 57 HE21 GLN 5 HE21 GLN 5 14.530 -15.346 7.346 58 HE22 GLN 5 HE22 GLN 5 15.131 -13.796 7.694 59 H ARG 6 HN ARG 6 12.070 -13.927 7.397 60 HA ARG 6 HA ARG 6 11.694 -12.425 5.345 61 HB2 ARG 6 HB2 ARG 6 13.946 -12.959 6.081 62 HB3 ARG 6 HB1 ARG 6 13.856 -14.533 5.290 63 HG2 ARG 6 HG2 ARG 6 14.249 -13.655 3.235 64 HG3 ARG 6 HG1 ARG 6 13.186 -12.277 3.523 65 HD2 ARG 6 HD2 ARG 6 15.631 -11.683 3.251 66 HD3 ARG 6 HD1 ARG 6 14.892 -11.109 4.744 67 HE ARG 6 HE ARG 6 16.362 -12.469 5.901 68 HH11 ARG 6 HH21 ARG 6 16.021 -13.550 2.632 69 HH12 ARG 6 HH22 ARG 6 17.227 -14.786 2.769 70 HH21 ARG 6 HH11 ARG 6 17.943 -14.088 6.089 71 HH22 ARG 6 HH12 ARG 6 18.316 -15.090 4.726 72 HA PRO 7 HA PRO 7 9.736 -15.427 2.464 73 HB2 PRO 7 HB2 PRO 7 7.567 -13.949 1.805 74 HB3 PRO 7 HB1 PRO 7 7.644 -14.902 3.299 75 HG2 PRO 7 HG2 PRO 7 7.902 -11.982 2.904 76 HG3 PRO 7 HG1 PRO 7 7.244 -12.887 4.276 77 HD2 PRO 7 HD2 PRO 7 9.820 -11.740 4.125 78 HD3 PRO 7 HD1 PRO 7 9.263 -12.906 5.342 79 H ARG 8 HN ARG 8 10.592 -15.510 0.491 80 HA ARG 8 HA ARG 8 12.107 -13.998 -0.975 81 HB2 ARG 8 HB2 ARG 8 9.642 -15.149 -2.281 82 HB3 ARG 8 HB1 ARG 8 11.231 -14.908 -3.008 83 HG2 ARG 8 HG2 ARG 8 12.168 -16.486 -1.270 84 HG3 ARG 8 HG1 ARG 8 10.508 -16.840 -0.791 85 HD2 ARG 8 HD2 ARG 8 10.241 -17.217 -3.427 86 HD3 ARG 8 HD1 ARG 8 11.960 -17.577 -3.289 87 HE ARG 8 HE ARG 8 10.831 -19.048 -1.281 88 HH11 ARG 8 HH21 ARG 8 10.256 -18.667 -4.673 89 HH12 ARG 8 HH22 ARG 8 9.686 -20.287 -4.899 90 HH21 ARG 8 HH11 ARG 8 10.089 -21.176 -1.571 91 HH22 ARG 8 HH12 ARG 8 9.593 -21.708 -3.144 92 H LEU 9 HN LEU 9 12.229 -12.057 -1.947 93 HA LEU 9 HA LEU 9 9.825 -10.357 -1.908 94 HB2 LEU 9 HB2 LEU 9 12.703 -9.902 -1.535 95 HB3 LEU 9 HB1 LEU 9 11.937 -8.724 -2.598 96 HG LEU 9 HG LEU 9 11.902 -8.077 -0.166 97 HD11 LEU 9 HD11 LEU 9 9.777 -8.024 -2.076 98 HD12 LEU 9 HD12 LEU 9 10.098 -6.881 -0.773 99 HD13 LEU 9 HD13 LEU 9 9.066 -8.281 -0.482 100 HD21 LEU 9 HD21 LEU 9 9.682 -9.937 0.399 101 HD22 LEU 9 HD22 LEU 9 11.014 -9.427 1.435 102 HD23 LEU 9 HD23 LEU 9 11.260 -10.710 0.251 103 H SER 10 HN SER 10 8.813 -9.866 -3.716 104 HA SER 10 HA SER 10 8.712 -10.817 -6.102 105 HB2 SER 10 HB2 SER 10 8.634 -7.975 -5.284 106 HB3 SER 10 HB1 SER 10 8.726 -8.291 -7.014 107 HG SER 10 HG SER 10 6.939 -9.760 -6.681 108 H HIS 11 HN HIS 11 11.088 -8.210 -5.625 109 HA HIS 11 HA HIS 11 12.490 -7.855 -7.765 110 HB2 HIS 11 HB2 HIS 11 13.682 -8.729 -5.138 111 HB3 HIS 11 HB1 HIS 11 14.657 -8.111 -6.471 112 HD2 HIS 11 HD2 HIS 11 13.943 -5.358 -7.234 113 HE1 HIS 11 HE1 HIS 11 12.119 -4.534 -3.517 114 HE2 HIS 11 HE2 HIS 11 13.002 -3.498 -5.660 115 H LYS 12 HN LYS 12 12.250 -9.386 -9.382 116 HA LYS 12 HA LYS 12 12.420 -11.928 -9.784 117 HB2 LYS 12 HB2 LYS 12 14.244 -9.943 -11.135 118 HB3 LYS 12 HB1 LYS 12 14.049 -11.605 -11.691 119 HG2 LYS 12 HG2 LYS 12 11.598 -11.229 -11.882 120 HG3 LYS 12 HG1 LYS 12 11.840 -9.548 -11.405 121 HD2 LYS 12 HD2 LYS 12 13.687 -9.963 -13.466 122 HD3 LYS 12 HD1 LYS 12 12.225 -10.789 -14.006 123 HE2 LYS 12 HE2 LYS 12 12.189 -8.435 -14.716 124 HE3 LYS 12 HE1 LYS 12 10.908 -8.746 -13.546 125 HZ1 LYS 12 HZ1 LYS 12 13.385 -7.217 -13.234 126 HZ2 LYS 12 HZ2 LYS 12 12.786 -8.048 -11.878 127 HZ3 LYS 12 HZ3 LYS 12 11.825 -6.881 -12.655 128 H GLY 13 HN GLY 13 15.565 -10.279 -9.421 129 HA2 GLY 13 HA2 GLY 13 16.688 -11.841 -7.449 130 HA3 GLY 13 HA1 GLY 13 16.978 -12.722 -8.945 131 HA PRO 14 HA PRO 14 19.319 -8.613 -9.636 132 HB2 PRO 14 HB2 PRO 14 19.135 -6.651 -7.750 133 HB3 PRO 14 HB1 PRO 14 17.978 -6.817 -9.085 134 HG2 PRO 14 HG2 PRO 14 17.713 -7.632 -6.236 135 HG3 PRO 14 HG1 PRO 14 16.507 -6.931 -7.329 136 HD2 PRO 14 HD2 PRO 14 16.629 -9.614 -6.719 137 HD3 PRO 14 HD1 PRO 14 15.942 -8.975 -8.228 138 H MET 15 HN MET 15 21.347 -9.304 -9.353 139 HA MET 15 HA MET 15 22.709 -10.662 -7.641 140 HB2 MET 15 HB2 MET 15 24.625 -8.820 -7.841 141 HB3 MET 15 HB1 MET 15 24.123 -9.813 -9.211 142 HG2 MET 15 HG2 MET 15 22.666 -8.066 -10.029 143 HG3 MET 15 HG1 MET 15 22.929 -7.101 -8.576 144 HE1 MET 15 HE1 MET 15 24.527 -5.395 -8.316 145 HE2 MET 15 HE2 MET 15 26.193 -5.434 -8.886 146 HE3 MET 15 HE3 MET 15 25.613 -6.690 -7.795 147 HA PRO 16 HA PRO 16 22.449 -8.909 -3.545 148 HB2 PRO 16 HB2 PRO 16 24.701 -9.989 -2.407 149 HB3 PRO 16 HB1 PRO 16 23.204 -10.899 -2.682 150 HG2 PRO 16 HG2 PRO 16 25.724 -10.875 -4.260 151 HG3 PRO 16 HG1 PRO 16 24.643 -12.225 -3.875 152 HD2 PRO 16 HD2 PRO 16 24.649 -10.973 -6.310 153 HD3 PRO 16 HD1 PRO 16 23.206 -11.750 -5.622 154 H PHE 17 HN PHE 17 25.377 -8.600 -5.424 155 HA PHE 17 HA PHE 17 25.944 -6.063 -5.557 156 HB2 PHE 17 HB2 PHE 17 25.669 -5.367 -3.331 157 HB3 PHE 17 HB1 PHE 17 26.448 -6.815 -2.683 158 HD1 PHE 17 HD1 PHE 17 27.028 -3.601 -4.440 159 HD2 PHE 17 HD2 PHE 17 28.836 -6.963 -2.470 160 HE1 PHE 17 HE1 PHE 17 29.204 -2.412 -4.410 161 HE2 PHE 17 HE2 PHE 17 31.012 -5.774 -2.439 162 HZ PHE 17 HZ PHE 17 31.196 -3.499 -3.408 Start of MODEL 40 1 H1 LYS 1 HT1 LYS 1 -6.543 6.944 -19.053 2 H2 LYS 1 HT2 LYS 1 -7.421 5.560 -19.496 3 H3 LYS 1 HT3 LYS 1 -6.126 5.435 -18.402 4 HA LYS 1 HA LYS 1 -8.393 7.183 -17.746 5 HB2 LYS 1 HB2 LYS 1 -8.302 4.164 -17.509 6 HB3 LYS 1 HB1 LYS 1 -9.417 5.176 -16.591 7 HG2 LYS 1 HG2 LYS 1 -10.308 6.097 -18.714 8 HG3 LYS 1 HG1 LYS 1 -9.223 5.038 -19.615 9 HD2 LYS 1 HD2 LYS 1 -11.076 3.675 -19.590 10 HD3 LYS 1 HD1 LYS 1 -10.379 3.192 -18.043 11 HE2 LYS 1 HE2 LYS 1 -12.575 3.676 -17.425 12 HE3 LYS 1 HE1 LYS 1 -11.777 5.216 -17.108 13 HZ1 LYS 1 HZ1 LYS 1 -13.436 5.987 -18.396 14 HZ2 LYS 1 HZ2 LYS 1 -13.682 4.501 -19.183 15 HZ3 LYS 1 HZ3 LYS 1 -12.410 5.520 -19.663 16 H PHE 2 HN PHE 2 -5.357 6.327 -17.334 17 HA PHE 2 HA PHE 2 -4.326 7.459 -15.328 18 HB2 PHE 2 HB2 PHE 2 -6.047 7.138 -13.687 19 HB3 PHE 2 HB1 PHE 2 -6.067 5.392 -13.959 20 HD1 PHE 2 HD1 PHE 2 -4.128 8.203 -12.528 21 HD2 PHE 2 HD2 PHE 2 -4.390 3.945 -13.025 22 HE1 PHE 2 HE1 PHE 2 -2.354 7.896 -10.824 23 HE2 PHE 2 HE2 PHE 2 -2.615 3.637 -11.320 24 HZ PHE 2 HZ PHE 2 -1.598 5.613 -10.219 25 H ARG 3 HN ARG 3 -4.710 4.525 -16.898 26 HA ARG 3 HA ARG 3 -3.294 2.507 -16.244 27 HB2 ARG 3 HB2 ARG 3 -3.739 3.108 -18.619 28 HB3 ARG 3 HB1 ARG 3 -2.308 4.133 -18.595 29 HG2 ARG 3 HG2 ARG 3 -1.745 1.957 -19.561 30 HG3 ARG 3 HG1 ARG 3 -0.917 2.151 -18.018 31 HD2 ARG 3 HD2 ARG 3 -2.169 0.527 -16.989 32 HD3 ARG 3 HD1 ARG 3 -3.612 0.890 -17.929 33 HE ARG 3 HE ARG 3 -2.959 -0.779 -19.385 34 HH11 ARG 3 HH21 ARG 3 -0.220 0.471 -17.681 35 HH12 ARG 3 HH22 ARG 3 0.902 -0.644 -18.385 36 HH21 ARG 3 HH11 ARG 3 -1.494 -2.244 -20.315 37 HH22 ARG 3 HH12 ARG 3 0.180 -2.182 -19.877 38 H ARG 4 HN ARG 4 -1.369 5.329 -17.204 39 HA ARG 4 HA ARG 4 0.367 6.314 -15.877 40 HB2 ARG 4 HB2 ARG 4 -0.008 4.582 -14.047 41 HB3 ARG 4 HB1 ARG 4 1.138 3.562 -14.926 42 HG2 ARG 4 HG2 ARG 4 2.707 4.665 -13.706 43 HG3 ARG 4 HG1 ARG 4 2.460 5.961 -14.877 44 HD2 ARG 4 HD2 ARG 4 0.627 6.845 -13.390 45 HD3 ARG 4 HD1 ARG 4 1.106 5.652 -12.187 46 HE ARG 4 HE ARG 4 3.409 7.069 -12.880 47 HH11 ARG 4 HH21 ARG 4 0.288 7.637 -11.497 48 HH12 ARG 4 HH22 ARG 4 0.812 8.961 -10.510 49 HH21 ARG 4 HH11 ARG 4 4.105 8.805 -11.588 50 HH22 ARG 4 HH12 ARG 4 2.973 9.622 -10.561 51 H GLN 5 HN GLN 5 0.803 3.076 -17.233 52 HA GLN 5 HA GLN 5 1.857 2.570 -19.288 53 HB2 GLN 5 HB2 GLN 5 3.302 3.948 -20.412 54 HB3 GLN 5 HB1 GLN 5 2.355 5.149 -19.557 55 HG2 GLN 5 HG2 GLN 5 4.247 4.780 -17.687 56 HG3 GLN 5 HG1 GLN 5 5.167 4.231 -19.082 57 HE21 GLN 5 HE21 GLN 5 4.623 6.953 -17.287 58 HE22 GLN 5 HE22 GLN 5 4.887 8.132 -18.478 59 H ARG 6 HN ARG 6 2.549 2.527 -16.192 60 HA ARG 6 HA ARG 6 4.897 2.044 -15.263 61 HB2 ARG 6 HB2 ARG 6 2.681 1.051 -14.439 62 HB3 ARG 6 HB1 ARG 6 3.133 -0.385 -15.358 63 HG2 ARG 6 HG2 ARG 6 4.126 -0.917 -13.345 64 HG3 ARG 6 HG1 ARG 6 5.451 -0.012 -14.079 65 HD2 ARG 6 HD2 ARG 6 5.257 0.982 -11.962 66 HD3 ARG 6 HD1 ARG 6 4.331 2.069 -12.993 67 HE ARG 6 HE ARG 6 2.674 0.019 -11.876 68 HH11 ARG 6 HH21 ARG 6 4.300 3.004 -11.226 69 HH12 ARG 6 HH22 ARG 6 3.198 3.493 -9.982 70 HH21 ARG 6 HH11 ARG 6 1.227 0.651 -10.241 71 HH22 ARG 6 HH12 ARG 6 1.460 2.160 -9.424 72 HA PRO 7 HA PRO 7 6.693 -0.416 -18.704 73 HB2 PRO 7 HB2 PRO 7 8.977 1.014 -19.005 74 HB3 PRO 7 HB1 PRO 7 7.442 1.505 -19.746 75 HG2 PRO 7 HG2 PRO 7 8.850 2.620 -17.405 76 HG3 PRO 7 HG1 PRO 7 7.770 3.412 -18.561 77 HD2 PRO 7 HD2 PRO 7 7.087 2.518 -15.958 78 HD3 PRO 7 HD1 PRO 7 5.962 3.076 -17.212 79 H ARG 8 HN ARG 8 7.788 -2.229 -18.249 80 HA ARG 8 HA ARG 8 8.652 -3.346 -16.073 81 HB2 ARG 8 HB2 ARG 8 10.373 -4.552 -17.240 82 HB3 ARG 8 HB1 ARG 8 9.057 -4.240 -18.373 83 HG2 ARG 8 HG2 ARG 8 10.364 -2.127 -19.045 84 HG3 ARG 8 HG1 ARG 8 11.728 -2.843 -18.185 85 HD2 ARG 8 HD2 ARG 8 11.446 -4.905 -19.590 86 HD3 ARG 8 HD1 ARG 8 10.220 -4.048 -20.519 87 HE ARG 8 HE ARG 8 11.935 -2.960 -21.622 88 HH11 ARG 8 HH21 ARG 8 13.032 -4.168 -18.570 89 HH12 ARG 8 HH22 ARG 8 14.684 -3.718 -18.831 90 HH21 ARG 8 HH11 ARG 8 14.100 -2.372 -21.973 91 HH22 ARG 8 HH12 ARG 8 15.289 -2.700 -20.757 92 H LEU 9 HN LEU 9 10.008 -3.077 -14.399 93 HA LEU 9 HA LEU 9 11.877 -0.807 -14.506 94 HB2 LEU 9 HB2 LEU 9 10.209 -2.040 -12.424 95 HB3 LEU 9 HB1 LEU 9 11.848 -1.678 -11.890 96 HG LEU 9 HG LEU 9 10.234 0.214 -11.537 97 HD11 LEU 9 HD11 LEU 9 12.848 0.277 -12.671 98 HD12 LEU 9 HD12 LEU 9 12.068 1.505 -11.675 99 HD13 LEU 9 HD13 LEU 9 11.912 1.564 -13.430 100 HD21 LEU 9 HD21 LEU 9 8.998 1.095 -13.237 101 HD22 LEU 9 HD22 LEU 9 9.290 -0.462 -14.010 102 HD23 LEU 9 HD23 LEU 9 10.306 0.924 -14.408 103 H SER 10 HN SER 10 13.697 -1.334 -12.679 104 HA SER 10 HA SER 10 15.854 -2.418 -13.540 105 HB2 SER 10 HB2 SER 10 14.828 -3.473 -10.906 106 HB3 SER 10 HB1 SER 10 16.504 -3.216 -11.379 107 HG SER 10 HG SER 10 16.267 -1.109 -11.114 108 H HIS 11 HN HIS 11 15.296 -3.804 -15.293 109 HA HIS 11 HA HIS 11 14.094 -6.042 -15.756 110 HB2 HIS 11 HB2 HIS 11 16.097 -6.998 -16.847 111 HB3 HIS 11 HB1 HIS 11 15.908 -5.275 -17.179 112 HD2 HIS 11 HD2 HIS 11 18.853 -7.267 -16.569 113 HE1 HIS 11 HE1 HIS 11 19.477 -4.022 -13.941 114 HE2 HIS 11 HE2 HIS 11 20.590 -5.991 -15.096 115 H LYS 12 HN LYS 12 13.333 -7.284 -14.104 116 HA LYS 12 HA LYS 12 14.045 -8.247 -11.821 117 HB2 LYS 12 HB2 LYS 12 13.526 -10.351 -13.907 118 HB3 LYS 12 HB1 LYS 12 12.993 -10.309 -12.226 119 HG2 LYS 12 HG2 LYS 12 11.770 -8.105 -12.950 120 HG3 LYS 12 HG1 LYS 12 11.949 -8.756 -14.579 121 HD2 LYS 12 HD2 LYS 12 10.989 -10.954 -13.519 122 HD3 LYS 12 HD1 LYS 12 10.393 -9.870 -12.261 123 HE2 LYS 12 HE2 LYS 12 8.646 -10.044 -13.900 124 HE3 LYS 12 HE1 LYS 12 9.381 -8.455 -14.110 125 HZ1 LYS 12 HZ1 LYS 12 10.536 -9.156 -15.991 126 HZ2 LYS 12 HZ2 LYS 12 8.997 -9.850 -16.180 127 HZ3 LYS 12 HZ3 LYS 12 10.301 -10.801 -15.653 128 H GLY 13 HN GLY 13 16.333 -7.936 -11.530 129 HA2 GLY 13 HA2 GLY 13 17.822 -10.402 -11.817 130 HA3 GLY 13 HA1 GLY 13 18.462 -9.068 -12.770 131 HA PRO 14 HA PRO 14 18.835 -7.436 -8.284 132 HB2 PRO 14 HB2 PRO 14 17.932 -9.052 -6.255 133 HB3 PRO 14 HB1 PRO 14 16.940 -7.814 -7.047 134 HG2 PRO 14 HG2 PRO 14 16.976 -10.756 -7.449 135 HG3 PRO 14 HG1 PRO 14 15.612 -9.627 -7.473 136 HD2 PRO 14 HD2 PRO 14 16.764 -10.645 -9.748 137 HD3 PRO 14 HD1 PRO 14 15.936 -9.073 -9.690 138 H MET 15 HN MET 15 20.981 -7.603 -8.012 139 HA MET 15 HA MET 15 22.179 -10.256 -7.573 140 HB2 MET 15 HB2 MET 15 24.180 -8.249 -7.790 141 HB3 MET 15 HB1 MET 15 23.787 -9.519 -8.948 142 HG2 MET 15 HG2 MET 15 22.027 -8.065 -9.924 143 HG3 MET 15 HG1 MET 15 22.476 -6.788 -8.791 144 HE1 MET 15 HE1 MET 15 22.969 -5.018 -10.425 145 HE2 MET 15 HE2 MET 15 24.669 -4.788 -10.824 146 HE3 MET 15 HE3 MET 15 24.199 -5.101 -9.155 147 HA PRO 16 HA PRO 16 23.119 -9.435 -3.362 148 HB2 PRO 16 HB2 PRO 16 25.681 -10.389 -3.105 149 HB3 PRO 16 HB1 PRO 16 24.250 -11.429 -3.234 150 HG2 PRO 16 HG2 PRO 16 26.245 -10.688 -5.308 151 HG3 PRO 16 HG1 PRO 16 25.419 -12.230 -5.032 152 HD2 PRO 16 HD2 PRO 16 24.681 -10.474 -6.999 153 HD3 PRO 16 HD1 PRO 16 23.542 -11.592 -6.216 154 H PHE 17 HN PHE 17 25.255 -8.173 -5.780 155 HA PHE 17 HA PHE 17 26.075 -5.975 -5.908 156 HB2 PHE 17 HB2 PHE 17 26.176 -5.773 -2.907 157 HB3 PHE 17 HB1 PHE 17 26.191 -4.488 -4.103 158 HD1 PHE 17 HD2 PHE 17 23.973 -5.117 -5.892 159 HD2 PHE 17 HD1 PHE 17 24.233 -5.532 -1.623 160 HE1 PHE 17 HE2 PHE 17 21.512 -4.925 -5.725 161 HE2 PHE 17 HE1 PHE 17 21.767 -5.336 -1.457 162 HZ PHE 17 HZ PHE 17 20.406 -5.033 -3.508