*HEADER SIGNALING PROTEIN 02-JUL-08 SMS20029 *TITLE 13C AND 1H ATOM ASSIGNMENTS AND STRUCTURE FOR APELIN 17 (HUMAN FORM) *TITLE 2 AT 35C *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 ! Autogenerated using SparkyNOEcal4.tcl from Sparky peak list: ! /Users/Dave/Structure_calc/Apelin17_35C/Apelin17_NANUC_NOEs.prn ! Intraresidue NOEs ! =========== Intraresidue contacts to residue 1 ============ assign (resid 1 and name HG*) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.131 assign (resid 1 and name HA) (resid 1 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.165 assign (resid 1 and name HD*) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 1 and name HA) (resid 1 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.771 ! =========== Intraresidue contacts to residue 2 ============ assign (resid 2 and name HB*) (resid 2 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.142 assign (resid 2 and name HD*) (resid 2 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.186 assign (resid 2 and name HB*) (resid 2 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.691 assign (resid 2 and name HB*) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.211 assign (resid 2 and name HA) (resid 2 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.693 ! =========== Intraresidue contacts to residue 3 ============ assign (resid 3 and name HA) (resid 3 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.507 assign (resid 3 and name HN) (resid 3 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (24 viol avg 0.232) assign (resid 3 and name HB*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.899 assign (resid 3 and name HA) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.939 assign (resid 3 and name HA) (resid 3 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.310 assign (resid 3 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.367 assign (resid 3 and name HB*) (resid 3 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.594 assign (resid 3 and name HG*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.728 assign (resid 3 and name HG*) (resid 3 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.784 assign (resid 3 and name HN) (resid 3 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.839 assign (resid 3 and name HA) (resid 3 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.851 assign (resid 3 and name HD*) (resid 3 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.319 assign (resid 3 and name HN) (resid 3 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.467 ! =========== Intraresidue contacts to residue 4 ============ assign (resid 4 and name HA) (resid 4 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.821 assign (resid 4 and name HB*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.862 assign (resid 4 and name HG*) (resid 4 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (16 viol avg 0.242) assign (resid 4 and name HB*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.899 assign (resid 4 and name HB*) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.075 assign (resid 4 and name HA) (resid 4 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.123 assign (resid 4 and name HG*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.264 assign (resid 4 and name HB*) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.374 assign (resid 4 and name HN) (resid 4 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.480 assign (resid 4 and name HG*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.523 assign (resid 4 and name HA) (resid 4 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.528 assign (resid 4 and name HD*) (resid 4 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.538 assign (resid 4 and name HA) (resid 4 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.740 assign (resid 4 and name HA) (resid 4 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.944 assign (resid 4 and name HN) (resid 4 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.040 assign (resid 4 and name HD*) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.134 assign (resid 4 and name HG*) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.329 assign (resid 4 and name HB*) (resid 4 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.510 ! =========== Intraresidue contacts to residue 5 ============ ! 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 assign (resid 5 and name HB*) (resid 5 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.760 assign (resid 5 and name HA) (resid 5 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.785 assign (resid 5 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.918 assign (resid 5 and name HB*) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.027 assign (resid 5 and name HB*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.086 assign (resid 5 and name HA) (resid 5 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.231 assign (resid 5 and name HE2*) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.379 assign (resid 5 and name HN) (resid 5 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.471 assign (resid 5 and name HG*) (resid 5 and name HE2*) 2.900 1.100 1.100 ! no changes - calc dist 3.498 assign (resid 5 and name HN) (resid 5 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.523 assign (resid 5 and name HA) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.527 assign (resid 5 and name HG*) (resid 5 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.546 assign (resid 5 and name HE2*) (resid 5 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.627 assign (resid 5 and name HG*) (resid 5 and name HE2*) 2.900 1.100 1.100 ! no changes - calc dist 3.730 assign (resid 5 and name HG*) (resid 5 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.795 assign (resid 5 and name HN) (resid 5 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.104 assign (resid 5 and name HB*) (resid 5 and name HE2*) 3.400 1.600 1.600 ! no changes - calc dist 4.437 assign (resid 5 and name HB*) (resid 5 and name HE2*) 3.400 1.600 1.600 ! no changes - calc dist 4.688 assign (resid 5 and name HB*) (resid 5 and name HE2*) 3.400 1.600 1.600 ! no changes - calc dist 4.884 assign (resid 5 and name HB*) (resid 5 and name HE2*) 3.400 1.600 1.600 ! no changes - calc dist 4.909 ! =========== Intraresidue contacts to residue 6 ============ assign (resid 6 and name HB*) (resid 6 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.500 assign (resid 6 and name HD*) (resid 6 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.741 assign (resid 6 and name HB*) (resid 6 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.803 assign (resid 6 and name HG*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.855 assign (resid 6 and name HG*) (resid 6 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.906 assign (resid 6 and name HA) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.975 assign (resid 6 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.005 assign (resid 6 and name HB*) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.010 assign (resid 6 and name HA) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.174 assign (resid 6 and name HB*) (resid 6 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.188 assign (resid 6 and name HA) (resid 6 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.194 assign (resid 6 and name HN) (resid 6 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.265 assign (resid 6 and name HA) (resid 6 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.485 assign (resid 6 and name HD*) (resid 6 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (32 viol avg 0.322) assign (resid 6 and name HN) (resid 6 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.058 assign (resid 6 and name HD*) (resid 6 and name HB*) 3.900 2.100 2.100 ! no changes - calc dist 5.056 ! =========== Intraresidue contacts to residue 7 ============ assign (resid 7 and name HD*) (resid 7 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.059 assign (resid 7 and name HG*) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.172 assign (resid 7 and name HG*) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.179 assign (resid 7 and name HD*) (resid 7 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.241 assign (resid 7 and name HB*) (resid 7 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.309 assign (resid 7 and name HA) (resid 7 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.454 assign (resid 7 and name HA) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (99 viol avg 0.617) assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (24 viol avg 0.132) assign (resid 7 and name HD*) (resid 7 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 1. (99 viol avg 0.617) assign (resid 7 and name HG*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.812 assign (resid 7 and name HA) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.818 assign (resid 7 and name HB*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.828 assign (resid 7 and name HA) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.855 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 2.910 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.007 assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.014 assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.045 assign (resid 7 and name HA) (resid 7 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.189 assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.225 assign (resid 7 and name HD*) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.359 assign (resid 7 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.470 assign (resid 7 and name HD*) (resid 7 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.479 ! =========== Intraresidue contacts to residue 8 ============ assign (resid 8 and name HB*) (resid 8 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.485 assign (resid 8 and name HA) (resid 8 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.564 assign (resid 8 and name HB*) (resid 8 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.757 assign (resid 8 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.838 assign (resid 8 and name HD*) (resid 8 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 2.891 assign (resid 8 and name HA) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.923 assign (resid 8 and name HD*) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.923 assign (resid 8 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.065 assign (resid 8 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.245 assign (resid 8 and name HB*) (resid 8 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.271 assign (resid 8 and name HA) (resid 8 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 11. (15 viol avg 0.175) assign (resid 8 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.373 assign (resid 8 and name HN) (resid 8 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.483 assign (resid 8 and name HG*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.519 assign (resid 8 and name HG*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.619 assign (resid 8 and name HN) (resid 8 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.971 assign (resid 8 and name HD*) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.099 ! =========== Intraresidue contacts to residue 9 ============ assign (resid 9 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (30 viol avg 0.477) assign (resid 9 and name HA) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (31 viol avg 0.122) assign (resid 9 and name HB*) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.876 assign (resid 9 and name HD**) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.891 assign (resid 9 and name HB*) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.899 assign (resid 9 and name HA) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 2.918 assign (resid 9 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 2.935 assign (resid 9 and name HN) (resid 9 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.935 assign (resid 9 and name HA) (resid 9 and name HD**) 2.900 1.100 1.100 ! no changes - calc dist 3.042 assign (resid 9 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.055 assign (resid 9 and name HN) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.071 assign (resid 9 and name HA) (resid 9 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.084 assign (resid 9 and name HD**) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.912 assign (resid 9 and name HD**) (resid 9 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.155 ! =========== 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 3.157 ! =========== Intraresidue contacts to residue 11 ============ assign (resid 11 and name HD2) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.288 assign (resid 11 and name HD2) (resid 11 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.594 assign (resid 11 and name HB*) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 11 and name HB*) (resid 11 and name HD2) 2.900 1.100 1.100 ! no changes - calc dist 3.909 assign (resid 11 and name HB*) (resid 11 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.108 assign (resid 11 and name HB*) (resid 11 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.486 ! =========== Intraresidue contacts to residue 12 ============ assign (resid 12 and name HB*) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.944 assign (resid 12 and name HA) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.165 assign (resid 12 and name HB*) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.182 assign (resid 12 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.422 assign (resid 12 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.583 assign (resid 12 and name HA) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.660 assign (resid 12 and name HG*) (resid 12 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.416 ! =========== Intraresidue contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 13 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.763 !assign (resid 13 and name bHAb) (resid 13 and name bHAa) 2.900 1.100 1.100 ! no changes - calc dist 2.848 !assign (resid 13 and name bHAa) (resid 13 and name bHAb) 2.900 1.100 1.100 ! no changes - calc dist 2.957 !assign (resid 13 and name dHAa) (resid 13 and name dHAb) 2.900 1.100 1.100 ! no changes - calc dist 3.054 !assign (resid 13 and name dHAb) (resid 13 and name dHAa) 2.900 1.100 1.100 ! no changes - calc dist 3.108 assign (resid 13 and name HN) (resid 13 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.276 !assign (resid 13 and name bHAb) (resid 13 and name bHN) 2.900 1.100 1.100 ! no changes - calc dist 3.608 !assign (resid 13 and name bHAa) (resid 13 and name bHN) 2.900 1.100 1.100 ! no changes - calc dist 3.735 ! =========== Intraresidue contacts to residue 14 ============ assign (resid 14 and name HB*) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.447 assign (resid 14 and name HB*) (resid 14 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.593 assign (resid 14 and name HA) (resid 14 and name HB*) 2.300 0.500 0.500 ! no changes - calc dist 2.726 assign (resid 14 and name HG*) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.070 assign (resid 14 and name HA) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.163 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.224 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.348 assign (resid 14 and name HB*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.433 assign (resid 14 and name HG*) (resid 14 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.439 assign (resid 14 and name HD*) (resid 14 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.660 assign (resid 14 and name HD*) (resid 14 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.854 assign (resid 14 and name HD*) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.955 ! =========== Intraresidue contacts to residue 15 ============ assign (resid 15 and name HN) (resid 15 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.202 assign (resid 15 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.204 assign (resid 15 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.300 !assign (resid 15 and name bHN) (resid 15 and name bHB) 2.900 1.100 1.100 ! no changes - calc dist 3.662 assign (resid 15 and name HN) (resid 15 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.150 assign (resid 15 and name HA) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.587 !assign (resid 15 and name bHA) (resid 15 and name bHN) 3.900 2.100 2.100 ! no changes - calc dist 5.063 assign (resid 15 and name HN) (resid 15 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 5.522 assign (resid 15 and name HA) (resid 15 and name HG*) 3.900 2.100 2.100 ! no changes - calc dist 6.000 ! =========== Intraresidue contacts to residue 16 ============ assign (resid 16 and name HD*) (resid 16 and name HG*) 2.300 0.500 0.500 ! no changes - calc dist 2.238 assign (resid 16 and name HG*) (resid 16 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.741 assign (resid 16 and name HG*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.046 assign (resid 16 and name HD*) (resid 16 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.052 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.125 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.330 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.389 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.416 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.437 assign (resid 16 and name HB*) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.488 assign (resid 16 and name HA) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.495 assign (resid 16 and name HA) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.574 assign (resid 16 and name HD*) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.596 assign (resid 16 and name HB*) (resid 16 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.637 assign (resid 16 and name HA) (resid 16 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.129 assign (resid 16 and name HD*) (resid 16 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.604 ! =========== Intraresidue contacts to residue 17 ============ assign (resid 17 and name HA) (resid 17 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (18 viol avg 0.143) assign (resid 17 and name HB*) (resid 17 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.054 assign (resid 17 and name HD*) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.142 assign (resid 17 and name HB*) (resid 17 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.228 assign (resid 17 and name HN) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.293 assign (resid 17 and name HD*) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.373 assign (resid 17 and name HN) (resid 17 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.851 assign (resid 17 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.919 assign (resid 17 and name HB*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.211 ! -------------------------------------------------------------------------- ! i +/- 1 contacts ! =========== i+1 contacts to residue 1 ============ assign (resid 2 and name HB*) (resid 1 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.801 ! =========== i+1 contacts to residue 2 ============ assign (resid 2 and name HD*) (resid 3 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.515 ! =========== i+1 contacts to residue 3 ============ assign (resid 3 and name HA) (resid 4 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 6. (22 viol avg 0.454) ! =========== i+1 contacts to residue 4 ============ assign (resid 4 and name HA) (resid 5 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (18 viol avg 0.396) assign (resid 4 and name HA) (resid 5 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (21 viol avg 0.309) assign (resid 5 and name HN) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 2.944 assign (resid 5 and name HA) (resid 4 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (15 viol avg 0.094) assign (resid 4 and name HG*) (resid 5 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (25 viol avg 0.122) assign (resid 5 and name HB*) (resid 4 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (21 viol avg 0.309) assign (resid 4 and name HA) (resid 5 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.099 assign (resid 4 and name HA) (resid 5 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.391 assign (resid 5 and name HG*) (resid 4 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.809 assign (resid 5 and name HN) (resid 4 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.934 ! =========== i+1 contacts to residue 5 ============ assign (resid 5 and name HA) (resid 6 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (27 viol avg 0.390) assign (resid 6 and name HB*) (resid 5 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (17 viol avg 0.139) assign (resid 6 and name HN) (resid 6 and name HB*) 3.900 2.100 2.100 ! could be commented out due to major violation after round 5 assign (resid 6 and name HG*) (resid 5 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (16 viol avg 0.212) ! =========== i+1 contacts to residue 6 ============ assign (resid 7 and name HD*) (resid 6 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.417 assign (resid 7 and name HD*) (resid 6 and name HA) 2.300 0.500 0.500 ! no changes - calc dist 2.503 assign (resid 6 and name HA) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.532 assign (resid 6 and name HA) (resid 7 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.622 assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! incr to 4.0 after round 2. (50 viol avg 0.389) assign (resid 6 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.174 assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.174 assign (resid 6 and name HA) (resid 7 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 2. (86 viol avg 0.367) assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.293 assign (resid 6 and name HG*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.398 assign (resid 6 and name HG*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.449 assign (resid 6 and name HB*) (resid 7 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.500 assign (resid 7 and name HD*) (resid 6 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.536 assign (resid 6 and name HA) (resid 7 and name HG*) 3.400 1.600 1.600 ! incr to 5.0 after round 9. (65 viol avg 0.070) assign (resid 7 and name HD*) (resid 6 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (20 viol avg 0.282) assign (resid 7 and name HD*) (resid 6 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.217 ! =========== i+1 contacts to residue 7 ============ assign (resid 7 and name HA) (resid 8 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (30 viol avg 0.310) assign (resid 8 and name HN) (resid 7 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 5. (30 viol avg 0.310) assign (resid 7 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.296 assign (resid 7 and name HB*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.356 assign (resid 8 and name HN) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.535 assign (resid 8 and name HD*) (resid 7 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (18 viol avg 0.065) assign (resid 8 and name HD*) (resid 7 and name HD*) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (18 viol avg 0.065) assign (resid 7 and name HD*) (resid 8 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.664 assign (resid 8 and name HN) (resid 7 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.711 assign (resid 7 and name HG*) (resid 8 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.879 assign (resid 7 and name HD*) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.194 assign (resid 7 and name HA) (resid 8 and name HA) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (47 viol avg 0.175) assign (resid 8 and name HN) (resid 7 and name HG*) 3.400 1.600 1.600 ! no changes - calc dist 4.544 assign (resid 7 and name HD*) (resid 8 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.583 ! =========== i+1 contacts to residue 8 ============ assign (resid 8 and name HA) (resid 9 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 9. (16 viol avg 0.193) assign (resid 9 and name HN) (resid 8 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 9. (16 viol avg 0.193) assign (resid 9 and name HB*) (resid 8 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (37 viol avg 0.296) assign (resid 9 and name HN) (resid 8 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (16 viol avg 0.169) assign (resid 8 and name HA) (resid 9 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (37 viol avg 0.296) assign (resid 8 and name HB*) (resid 9 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.217 assign (resid 9 and name HN) (resid 8 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.517 assign (resid 8 and name HN) (resid 9 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.155 assign (resid 9 and name HD**) (resid 8 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 11. (16 viol avg 0.156) ! =========== i+1 contacts to residue 9 ============ assign (resid 9 and name HA) (resid 10 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (18 viol avg 0.532) ! =========== i+1 contacts to residue 10 ============ ! =========== i+1 contacts to residue 11 ============ assign (resid 12 and name HB*) (resid 11 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (15 viol avg 0.243) assign (resid 11 and name HB*) (resid 12 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.633 assign (resid 11 and name HB*) (resid 12 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.690 assign (resid 12 and name HB*) (resid 11 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.037 ! =========== i+1 contacts to residue 12 ============ assign (resid 12 and name HA) (resid 13 and name HN) 2.300 0.500 0.500 ! no changes - calc dist 2.729 assign (resid 13 and name HN) (resid 12 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.102 assign (resid 13 and name HA*) (resid 12 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.538 assign (resid 12 and name HB*) (resid 13 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.700 assign (resid 12 and name HN) (resid 13 and name HA*) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (25 viol avg 0.171) assign (resid 12 and name HA) (resid 13 and name HA*) 2.900 1.100 1.100 ! no changes - calc dist 3.909 assign (resid 12 and name HB*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.205 assign (resid 12 and name HB*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.389 ! =========== i+1 contacts to residue 13 ============ assign (resid 13 and name HA*) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.429 assign (resid 13 and name HA*) (resid 14 and name HD*) 2.300 0.500 0.500 ! no changes - calc dist 2.444 assign (resid 14 and name HD*) (resid 13 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.467 assign (resid 14 and name HD*) (resid 13 and name HA*) 2.300 0.500 0.500 ! no changes - calc dist 2.472 assign (resid 14 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (41 viol avg 0.135) assign (resid 13 and name HA*) (resid 14 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (41 viol avg 0.135) assign (resid 14 and name HA) (resid 13 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (16 viol avg 0.207) assign (resid 14 and name HB*) (resid 13 and name HA*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (41 viol avg 0.135) assign (resid 13 and name HA*) (resid 14 and name HG*) 2.900 1.100 1.100 ! no changes - calc dist 3.804 assign (resid 14 and name HD*) (resid 13 and name HN) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (79 viol avg 0.152) assign (resid 13 and name HA*) (resid 14 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (41 viol avg 0.135) assign (resid 14 and name HG*) (resid 13 and name HA*) 3.400 1.600 1.600 ! no changes - calc dist 4.534 assign (resid 14 and name HD*) (resid 13 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.654 ! =========== i+1 contacts to residue 14 ============ assign (resid 15 and name HN) (resid 14 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (18 viol avg 0.216) assign (resid 14 and name HA) (resid 15 and name HN) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (18 viol avg 0.216) assign (resid 15 and name HN) (resid 14 and name HD*) 3.400 1.600 1.600 ! incr to 5.0 after round 7. (33 viol avg 0.218) assign (resid 14 and name HB*) (resid 15 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.923 assign (resid 15 and name HN) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.044 assign (resid 15 and name HN) (resid 14 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.053 assign (resid 15 and name HN) (resid 14 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.058 assign (resid 14 and name HD*) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.217 assign (resid 14 and name HB*) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.247 assign (resid 14 and name HD*) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.260 ! =========== i+1 contacts to residue 15 ============ assign (resid 15 and name HA) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.967 assign (resid 15 and name HA) (resid 16 and name HD*) 3.400 1.600 1.600 ! no changes - calc dist 4.006 !assign (resid 15 and name bHA) (resid 16 and name bHDa) 3.400 1.600 1.600 ! no changes - calc dist 4.273 assign (resid 15 and name HN) (resid 16 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 6. (32 viol avg 0.326) assign (resid 16 and name HD*) (resid 15 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.451 ! =========== i+1 contacts to residue 16 ============ assign (resid 17 and name HN) (resid 16 and name HA) 2.900 1.100 1.100 ! incr to 4.0 after round 3. (66 viol avg 0.620) assign (resid 17 and name HA) (resid 16 and name HB*) 3.400 1.600 1.600 ! incr to 5.0 after round 5. (35 viol avg 0.291) assign (resid 17 and name HN) (resid 16 and name HD*) 2.900 1.100 1.100 ! no changes - calc dist 3.187 assign (resid 17 and name HN) (resid 16 and name HB*) 2.900 1.100 1.100 ! no changes - calc dist 3.866 assign (resid 16 and name HB*) (resid 17 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.937 assign (resid 16 and name HG*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.166 assign (resid 16 and name HB*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.247 assign (resid 16 and name HD*) (resid 17 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.378 assign (resid 16 and name HD*) (resid 17 and name HN) 3.900 2.100 2.100 ! no changes - calc dist 5.180 ! =========== i+1 contacts to residue 17 ============ ! -------------------------------------------------------------------------- ! i +/- 2 contacts ! =========== i+2 contacts to residue 1 ============ ! =========== i+2 contacts to residue 2 ============ assign (resid 2 and name HE*) (resid 4 and name HA) 2.900 1.100 1.100 ! no changes - calc dist 3.369 assign (resid 4 and name HA) (resid 2 and name HZ) 3.400 1.600 1.600 ! incr to 5.0 after round 8. (17 viol avg 0.380) assign (resid 4 and name HA) (resid 2 and name HE*) 2.900 1.100 1.100 ! no changes - calc dist 3.793 assign (resid 2 and name HB*) (resid 4 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.223 assign (resid 2 and name HD*) (resid 4 and name HA) 3.400 1.600 1.600 ! no changes - calc dist 4.450 ! =========== i+2 contacts to residue 3 ============ ! =========== i+2 contacts to residue 4 ============ ! =========== i+2 contacts to residue 5 ============ !assign (resid 7 and name HB*) (resid 5 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 7 ! =========== i+2 contacts to residue 6 ============ ! =========== i+2 contacts to residue 7 ============ assign (resid 7 and name HB*) (resid 9 and name HN) 3.400 1.600 1.600 ! no changes - calc dist 4.217 assign (resid 9 and name HD**) (resid 7 and name HB*) 3.900 2.100 2.100 ! incr to 6.0 after round 8. (15 viol avg 0.323) assign (resid 9 and name HN) (resid 7 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.450 assign (resid 7 and name HG*) (resid 9 and name HN) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (17 viol avg 0.120) ! =========== i+2 contacts to residue 8 ============ ! =========== i+2 contacts to residue 9 ============ ! =========== i+2 contacts to residue 10 ============ assign (resid 10 and name HB*) (resid 12 and name HN) 2.900 1.100 1.100 ! no changes - calc dist 3.076 ! =========== 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) 3.900 2.100 2.100 ! incr to 6.0 after round 7. (21 viol avg 0.458) ! =========== i+2 contacts to residue 14 ============ assign (resid 16 and name HD*) (resid 14 and name HA) 3.400 1.600 1.600 ! incr to 5.0 after round 6. (21 viol avg 0.406) ! =========== i+2 contacts to residue 15 ============ assign (resid 17 and name HN) (resid 15 and name HB*) 3.400 1.600 1.600 ! no changes - calc dist 4.199 ! =========== 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 ============ ! =========== 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 ============ ! =========== 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 ============ ! =========== 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 8 and name HG*)) ((resid 3 and name HD*) or (resid 8 and name HD*)) 2.300 0.500 0.500 ! no changes - calc dist 2.556 assign ((resid 1 and name HG*) or (resid 12 and name HG*)) ((resid 1 and name HE*) or (resid 12 and name HE*)) 2.300 0.500 0.500 ! no changes - calc dist 2.565 assign ((resid 1 and name HE*) or (resid 12 and name HE*)) ((resid 1 and name HG*) or (resid 12 and name HG*)) 2.300 0.500 0.500 ! no changes - calc dist 2.588 assign ((resid 7 and name HD*)) ((resid 6 and name HD*) or (resid 8 and name HD*)) 2.900 1.100 1.100 ! incr to 4.0 after round 7. (20 viol avg 0.178) assign ((resid 3 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HB*) or (resid 8 and name HG*)) 2.300 0.500 0.500 ! no changes - calc dist 2.698 assign ((resid 5 and name HN) or (resid 6 and name HN)) ((resid 5 and name HA)) 2.300 0.500 0.500 ! no changes - calc dist 2.714 assign ((resid 1 and name HB*) or (resid 12 and name HB*)) ((resid 1 and name HE*) or (resid 12 and name HE*)) 2.900 1.100 1.100 ! no changes - calc dist 2.858 assign ((resid 1 and name HE*) or (resid 12 and name HE*)) ((resid 1 and name HB*) or (resid 12 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.013 assign ((resid 14 and name HG*)) ((resid 7 and name HD*) or (resid 14 and name HD*)) 2.900 1.100 1.100 ! no changes - calc dist 3.133 assign ((resid 3 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HB*) or (resid 8 and name HB*)) 2.900 1.100 1.100 ! no changes - calc dist 3.398 assign ((resid 10 and name HA) or (resid 7 and name HA)) ((resid 8 and name HB*)) 3.400 1.600 1.600 ! incr to 5.0 after round 3. (31 viol avg 0.394) assign ((resid 3 and name HD*) or (resid 8 and name HD*)) ((resid 3 and name HA) or (resid 8 and name HA)) 3.400 1.600 1.600 ! no changes - calc dist 4.299 !assign (resid 7 and name HB*) (resid 5 and name HN) 3.900 2.100 2.100 ! could be commented out due to major violation after round 7 assign ((resid 7 and name HB*)) ((resid 5 and name HN) or (resid 6 and name HN)) 4.400 2.600 2.600 ! made 7A after round9 assign (resid 3 and name HN ) (resid 3 and name N ) (resid 3 and name CA ) (resid 3 and name HA ) 7.80 1 !0.05 assign (resid 4 and name HN ) (resid 4 and name N ) (resid 4 and name CA ) (resid 4 and name HA ) 7.16 1 !0.06 assign (resid 5 and name HN ) (resid 5 and name N ) (resid 5 and name CA ) (resid 5 and name HA ) 7.13 1 !0.29 assign (resid 6 and name HN ) (resid 6 and name N ) (resid 6 and name CA ) (resid 6 and name HA ) 6.59 1 !0.10 assign (resid 8 and name HN ) (resid 8 and name N ) (resid 8 and name CA ) (resid 8 and name HA ) 6.98 1 !0.19 assign (resid 9 and name HN ) (resid 9 and name N ) (resid 9 and name CA ) (resid 9 and name HA ) 7.33 1 !0.38 assign (resid 10 and name HN ) (resid 10 and name N ) (resid 10 and name CA ) (resid 10 and name HA ) 7.00 1 !0.20 assign (resid 12 and name HN ) (resid 12 and name N ) (resid 12 and name CA ) (resid 12 and name HA ) 6.68 1 !0.02 assign (resid 15 and name HN ) (resid 15 and name N ) (resid 15 and name CA ) (resid 15 and name HA ) 7.35 1 !0.06 assign (resid 17 and name HN ) (resid 17 and name N ) (resid 17 and name CA ) (resid 17 and name HA ) 3.02 1 !0.28 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 HT1 LYS 1 5.640 7.502 -2.615 2 H2 LYS 1 HT2 LYS 1 5.974 7.452 -4.280 3 H3 LYS 1 HT3 LYS 1 6.274 8.869 -3.393 4 HA LYS 1 HA LYS 1 7.703 6.949 -2.071 5 HB2 LYS 1 HB2 LYS 1 9.072 5.961 -3.903 6 HB3 LYS 1 HB1 LYS 1 7.395 5.417 -3.954 7 HG2 LYS 1 HG2 LYS 1 7.546 7.828 -5.460 8 HG3 LYS 1 HG1 LYS 1 8.876 6.796 -5.985 9 HD2 LYS 1 HD2 LYS 1 7.246 4.911 -6.241 10 HD3 LYS 1 HD1 LYS 1 5.944 6.039 -5.862 11 HE2 LYS 1 HE2 LYS 1 6.655 7.454 -7.788 12 HE3 LYS 1 HE1 LYS 1 7.871 6.243 -8.194 13 HZ1 LYS 1 HZ1 LYS 1 5.589 4.797 -7.929 14 HZ2 LYS 1 HZ2 LYS 1 6.273 5.304 -9.399 15 HZ3 LYS 1 HZ3 LYS 1 5.044 6.222 -8.670 16 H PHE 2 HN PHE 2 9.858 7.682 -1.834 17 HA PHE 2 HA PHE 2 10.685 10.025 -3.387 18 HB2 PHE 2 HB2 PHE 2 9.710 11.259 -1.684 19 HB3 PHE 2 HB1 PHE 2 10.025 10.021 -0.467 20 HD1 PHE 2 HD2 PHE 2 12.250 11.720 -2.964 21 HD2 PHE 2 HD1 PHE 2 11.431 10.916 1.176 22 HE1 PHE 2 HE2 PHE 2 14.348 12.877 -2.324 23 HE2 PHE 2 HE1 PHE 2 13.528 12.074 1.816 24 HZ PHE 2 HZ PHE 2 14.987 13.054 0.066 25 H ARG 3 HN ARG 3 12.363 8.789 -4.215 26 HA ARG 3 HA ARG 3 14.064 6.995 -3.268 27 HB2 ARG 3 HB2 ARG 3 14.224 8.397 -5.429 28 HB3 ARG 3 HB1 ARG 3 15.270 9.462 -4.490 29 HG2 ARG 3 HG2 ARG 3 16.857 8.002 -5.327 30 HG3 ARG 3 HG1 ARG 3 16.435 7.160 -3.835 31 HD2 ARG 3 HD2 ARG 3 14.570 6.066 -5.362 32 HD3 ARG 3 HD1 ARG 3 15.674 6.512 -6.660 33 HE ARG 3 HE ARG 3 17.145 5.203 -4.642 34 HH11 ARG 3 HH21 ARG 3 14.673 4.617 -6.992 35 HH12 ARG 3 HH22 ARG 3 15.089 2.951 -7.218 36 HH21 ARG 3 HH11 ARG 3 17.697 3.019 -4.934 37 HH22 ARG 3 HH12 ARG 3 16.802 2.046 -6.053 38 H ARG 4 HN ARG 4 14.316 6.992 -1.019 39 HA ARG 4 HA ARG 4 15.726 9.253 0.210 40 HB2 ARG 4 HB2 ARG 4 13.698 7.612 1.128 41 HB3 ARG 4 HB1 ARG 4 15.130 6.966 1.932 42 HG2 ARG 4 HG2 ARG 4 15.709 9.364 2.564 43 HG3 ARG 4 HG1 ARG 4 14.096 9.808 2.006 44 HD2 ARG 4 HD2 ARG 4 13.562 7.646 3.615 45 HD3 ARG 4 HD1 ARG 4 14.912 8.399 4.458 46 HE ARG 4 HE ARG 4 12.247 9.513 4.105 47 HH11 ARG 4 HH21 ARG 4 15.584 10.038 4.855 48 HH12 ARG 4 HH22 ARG 4 15.299 11.504 5.733 49 HH21 ARG 4 HH11 ARG 4 11.865 11.434 5.256 50 HH22 ARG 4 HH12 ARG 4 13.194 12.294 5.960 51 H GLN 5 HN GLN 5 17.197 8.175 2.152 52 HA GLN 5 HA GLN 5 19.320 6.798 0.663 53 HB2 GLN 5 HB2 GLN 5 19.268 8.841 2.657 54 HB3 GLN 5 HB1 GLN 5 20.131 7.450 3.313 55 HG2 GLN 5 HG2 GLN 5 21.594 7.388 1.361 56 HG3 GLN 5 HG1 GLN 5 20.691 8.702 0.610 57 HE21 GLN 5 HE21 GLN 5 21.043 8.996 4.040 58 HE22 GLN 5 HE22 GLN 5 22.286 10.151 4.025 59 H ARG 6 HN ARG 6 17.253 6.471 3.465 60 HA ARG 6 HA ARG 6 16.421 4.414 4.298 61 HB2 ARG 6 HB2 ARG 6 19.066 3.130 3.588 62 HB3 ARG 6 HB1 ARG 6 17.607 2.346 4.162 63 HG2 ARG 6 HG2 ARG 6 16.926 3.911 1.854 64 HG3 ARG 6 HG1 ARG 6 18.308 2.888 1.460 65 HD2 ARG 6 HD2 ARG 6 15.780 1.879 2.788 66 HD3 ARG 6 HD1 ARG 6 16.089 1.787 1.058 67 HE ARG 6 HE ARG 6 17.174 0.059 3.060 68 HH11 ARG 6 HH21 ARG 6 17.849 1.671 0.074 69 HH12 ARG 6 HH22 ARG 6 19.015 0.504 -0.453 70 HH21 ARG 6 HH11 ARG 6 18.703 -1.476 2.377 71 HH22 ARG 6 HH12 ARG 6 19.498 -1.278 0.851 72 HA PRO 7 HA PRO 7 19.223 5.872 7.693 73 HB2 PRO 7 HB2 PRO 7 17.442 7.412 9.034 74 HB3 PRO 7 HB1 PRO 7 18.368 8.019 7.648 75 HG2 PRO 7 HG2 PRO 7 15.533 7.164 7.802 76 HG3 PRO 7 HG1 PRO 7 16.281 8.442 6.830 77 HD2 PRO 7 HD2 PRO 7 15.580 5.900 5.890 78 HD3 PRO 7 HD1 PRO 7 16.702 7.020 5.090 79 H ARG 8 HN ARG 8 16.655 3.854 7.321 80 HA ARG 8 HA ARG 8 16.260 3.320 10.183 81 HB2 ARG 8 HB2 ARG 8 14.826 2.430 7.685 82 HB3 ARG 8 HB1 ARG 8 14.548 1.652 9.243 83 HG2 ARG 8 HG2 ARG 8 13.854 3.752 10.236 84 HG3 ARG 8 HG1 ARG 8 14.291 4.635 8.772 85 HD2 ARG 8 HD2 ARG 8 12.478 3.811 7.570 86 HD3 ARG 8 HD1 ARG 8 12.335 2.371 8.574 87 HE ARG 8 HE ARG 8 11.140 4.961 9.086 88 HH11 ARG 8 HH21 ARG 8 12.248 1.955 10.394 89 HH12 ARG 8 HH22 ARG 8 11.222 2.025 11.788 90 HH21 ARG 8 HH11 ARG 8 9.792 5.059 10.910 91 HH22 ARG 8 HH12 ARG 8 9.831 3.782 12.080 92 H LEU 9 HN LEU 9 18.759 2.732 9.653 93 HA LEU 9 HA LEU 9 19.860 0.629 8.540 94 HB2 LEU 9 HB2 LEU 9 20.213 1.896 11.099 95 HB3 LEU 9 HB1 LEU 9 20.549 0.169 11.230 96 HG LEU 9 HG LEU 9 21.711 1.961 9.078 97 HD11 LEU 9 HD11 LEU 9 22.915 0.953 11.674 98 HD12 LEU 9 HD12 LEU 9 22.574 2.634 11.263 99 HD13 LEU 9 HD13 LEU 9 23.824 1.748 10.388 100 HD21 LEU 9 HD21 LEU 9 23.174 -0.449 9.704 101 HD22 LEU 9 HD22 LEU 9 22.464 0.041 8.166 102 HD23 LEU 9 HD23 LEU 9 21.496 -0.852 9.339 103 H SER 10 HN SER 10 18.874 -1.227 7.955 104 HA SER 10 HA SER 10 17.302 -2.714 9.944 105 HB2 SER 10 HB2 SER 10 17.264 -2.454 7.040 106 HB3 SER 10 HB1 SER 10 17.230 -4.136 7.560 107 HG SER 10 HG SER 10 15.459 -2.026 8.189 108 H HIS 11 HN HIS 11 17.563 -5.187 9.727 109 HA HIS 11 HA HIS 11 20.396 -5.926 9.379 110 HB2 HIS 11 HB2 HIS 11 19.232 -7.367 11.588 111 HB3 HIS 11 HB1 HIS 11 20.690 -6.374 11.554 112 HD2 HIS 11 HD2 HIS 11 19.993 -3.451 11.790 113 HE1 HIS 11 HE1 HIS 11 16.534 -4.326 14.047 114 HE2 HIS 11 HE2 HIS 11 18.138 -2.484 13.353 115 H LYS 12 HN LYS 12 17.352 -6.424 8.403 116 HA LYS 12 HA LYS 12 17.543 -9.356 8.251 117 HB2 LYS 12 HB2 LYS 12 15.389 -7.636 8.695 118 HB3 LYS 12 HB1 LYS 12 15.181 -8.184 7.031 119 HG2 LYS 12 HG2 LYS 12 14.070 -9.790 8.433 120 HG3 LYS 12 HG1 LYS 12 15.559 -10.548 7.870 121 HD2 LYS 12 HD2 LYS 12 16.281 -9.180 10.217 122 HD3 LYS 12 HD1 LYS 12 14.733 -9.940 10.585 123 HE2 LYS 12 HE2 LYS 12 17.150 -11.353 9.419 124 HE3 LYS 12 HE1 LYS 12 16.606 -11.465 11.092 125 HZ1 LYS 12 HZ1 LYS 12 15.588 -12.770 8.747 126 HZ2 LYS 12 HZ2 LYS 12 14.371 -12.028 9.671 127 HZ3 LYS 12 HZ3 LYS 12 15.399 -13.179 10.382 128 H GLY 13 HN GLY 13 16.672 -10.253 6.090 129 HA2 GLY 13 HA2 GLY 13 18.188 -8.933 3.934 130 HA3 GLY 13 HA1 GLY 13 17.754 -10.639 3.986 131 HA PRO 14 HA PRO 14 14.630 -8.084 1.502 132 HB2 PRO 14 HB2 PRO 14 15.291 -8.998 -0.991 133 HB3 PRO 14 HB1 PRO 14 16.009 -7.549 -0.261 134 HG2 PRO 14 HG2 PRO 14 17.119 -10.297 -0.501 135 HG3 PRO 14 HG1 PRO 14 17.932 -8.731 -0.657 136 HD2 PRO 14 HD2 PRO 14 18.080 -10.283 1.604 137 HD3 PRO 14 HD1 PRO 14 18.240 -8.513 1.620 138 H MET 15 HN MET 15 12.839 -8.991 0.194 139 HA MET 15 HA MET 15 12.299 -11.753 0.996 140 HB2 MET 15 HB2 MET 15 10.663 -9.378 0.417 141 HB3 MET 15 HB1 MET 15 10.001 -10.894 -0.199 142 HG2 MET 15 HG2 MET 15 10.169 -11.910 2.012 143 HG3 MET 15 HG1 MET 15 10.945 -10.460 2.648 144 HE1 MET 15 HE1 MET 15 6.626 -11.198 1.459 145 HE2 MET 15 HE2 MET 15 7.528 -12.235 2.561 146 HE3 MET 15 HE3 MET 15 8.092 -12.019 0.907 147 HA PRO 16 HA PRO 16 11.264 -12.106 -3.718 148 HB2 PRO 16 HB2 PRO 16 12.295 -10.022 -5.261 149 HB3 PRO 16 HB1 PRO 16 10.598 -10.200 -4.779 150 HG2 PRO 16 HG2 PRO 16 12.734 -8.507 -3.599 151 HG3 PRO 16 HG1 PRO 16 11.006 -8.173 -3.801 152 HD2 PRO 16 HD2 PRO 16 12.038 -8.847 -1.402 153 HD3 PRO 16 HD1 PRO 16 10.410 -9.361 -1.895 154 H PHE 17 HN PHE 17 14.213 -10.467 -2.693 155 HA PHE 17 HA PHE 17 16.433 -10.999 -2.950 156 HB2 PHE 17 HB2 PHE 17 15.165 -13.399 -2.582 157 HB3 PHE 17 HB1 PHE 17 15.985 -13.659 -4.121 158 HD1 PHE 17 HD1 PHE 17 16.440 -12.885 -0.542 159 HD2 PHE 17 HD2 PHE 17 18.412 -13.641 -4.283 160 HE1 PHE 17 HE1 PHE 17 18.595 -13.172 0.652 161 HE2 PHE 17 HE2 PHE 17 20.567 -13.928 -3.089 162 HZ PHE 17 HZ PHE 17 20.658 -13.694 -0.622 Start of MODEL 2 1 H1 LYS 1 HT1 LYS 1 37.360 7.439 18.195 2 H2 LYS 1 HT2 LYS 1 37.839 5.981 18.924 3 H3 LYS 1 HT3 LYS 1 37.171 7.227 19.866 4 HA LYS 1 HA LYS 1 35.751 5.168 19.062 5 HB2 LYS 1 HB2 LYS 1 34.874 8.064 19.246 6 HB3 LYS 1 HB1 LYS 1 33.756 6.699 19.227 7 HG2 LYS 1 HG2 LYS 1 34.745 5.794 21.255 8 HG3 LYS 1 HG1 LYS 1 35.992 7.041 21.245 9 HD2 LYS 1 HD2 LYS 1 33.388 8.271 21.081 10 HD3 LYS 1 HD1 LYS 1 33.447 7.181 22.466 11 HE2 LYS 1 HE2 LYS 1 34.225 9.414 23.122 12 HE3 LYS 1 HE1 LYS 1 35.555 8.260 23.206 13 HZ1 LYS 1 HZ1 LYS 1 36.665 9.578 21.838 14 HZ2 LYS 1 HZ2 LYS 1 35.318 10.591 21.621 15 HZ3 LYS 1 HZ3 LYS 1 35.534 9.234 20.621 16 H PHE 2 HN PHE 2 34.556 4.444 17.344 17 HA PHE 2 HA PHE 2 35.039 5.802 14.776 18 HB2 PHE 2 HB2 PHE 2 35.741 3.620 14.479 19 HB3 PHE 2 HB1 PHE 2 34.535 2.971 15.591 20 HD1 PHE 2 HD2 PHE 2 34.221 5.243 12.623 21 HD2 PHE 2 HD1 PHE 2 33.177 1.477 14.406 22 HE1 PHE 2 HE2 PHE 2 32.717 4.754 10.713 23 HE2 PHE 2 HE1 PHE 2 31.674 0.989 12.497 24 HZ PHE 2 HZ PHE 2 31.443 2.628 10.649 25 H ARG 3 HN ARG 3 33.440 7.363 14.820 26 HA ARG 3 HA ARG 3 30.922 7.504 15.625 27 HB2 ARG 3 HB2 ARG 3 31.999 8.239 12.909 28 HB3 ARG 3 HB1 ARG 3 30.350 8.630 13.398 29 HG2 ARG 3 HG2 ARG 3 31.147 9.915 15.289 30 HG3 ARG 3 HG1 ARG 3 32.808 9.402 14.992 31 HD2 ARG 3 HD2 ARG 3 31.181 10.926 12.950 32 HD3 ARG 3 HD1 ARG 3 32.205 11.726 14.138 33 HE ARG 3 HE ARG 3 33.687 9.728 12.760 34 HH11 ARG 3 HH21 ARG 3 32.250 12.854 12.393 35 HH12 ARG 3 HH22 ARG 3 33.378 13.384 11.190 36 HH21 ARG 3 HH11 ARG 3 35.170 10.416 11.183 37 HH22 ARG 3 HH12 ARG 3 35.032 12.004 10.505 38 H ARG 4 HN ARG 4 29.908 5.486 15.873 39 HA ARG 4 HA ARG 4 29.215 3.997 13.440 40 HB2 ARG 4 HB2 ARG 4 28.413 2.265 14.976 41 HB3 ARG 4 HB1 ARG 4 30.065 2.733 15.384 42 HG2 ARG 4 HG2 ARG 4 28.878 4.457 16.978 43 HG3 ARG 4 HG1 ARG 4 27.511 3.351 16.835 44 HD2 ARG 4 HD2 ARG 4 29.209 1.488 17.400 45 HD3 ARG 4 HD1 ARG 4 30.264 2.794 17.933 46 HE ARG 4 HE ARG 4 27.847 1.873 19.254 47 HH11 ARG 4 HH21 ARG 4 30.170 4.400 18.815 48 HH12 ARG 4 HH22 ARG 4 29.856 5.143 20.348 49 HH21 ARG 4 HH11 ARG 4 27.429 2.841 21.265 50 HH22 ARG 4 HH12 ARG 4 28.304 4.260 21.736 51 H GLN 5 HN GLN 5 27.065 3.520 12.882 52 HA GLN 5 HA GLN 5 25.143 5.552 13.774 53 HB2 GLN 5 HB2 GLN 5 25.147 3.649 11.422 54 HB3 GLN 5 HB1 GLN 5 23.814 4.739 11.804 55 HG2 GLN 5 HG2 GLN 5 26.347 6.155 11.835 56 HG3 GLN 5 HG1 GLN 5 26.096 5.350 10.287 57 HE21 GLN 5 HE21 GLN 5 23.808 5.737 9.307 58 HE22 GLN 5 HE22 GLN 5 23.141 7.283 9.520 59 H ARG 6 HN ARG 6 25.489 2.072 13.391 60 HA ARG 6 HA ARG 6 24.735 0.453 14.952 61 HB2 ARG 6 HB2 ARG 6 22.376 2.278 15.491 62 HB3 ARG 6 HB1 ARG 6 22.660 0.707 16.206 63 HG2 ARG 6 HG2 ARG 6 24.359 1.430 17.565 64 HG3 ARG 6 HG1 ARG 6 24.872 2.695 16.456 65 HD2 ARG 6 HD2 ARG 6 22.168 2.953 17.701 66 HD3 ARG 6 HD1 ARG 6 23.570 3.251 18.721 67 HE ARG 6 HE ARG 6 23.854 4.673 16.286 68 HH11 ARG 6 HH21 ARG 6 22.027 4.594 19.223 69 HH12 ARG 6 HH22 ARG 6 21.726 6.300 19.244 70 HH21 ARG 6 HH11 ARG 6 23.463 6.910 16.306 71 HH22 ARG 6 HH12 ARG 6 22.539 7.611 17.592 72 HA PRO 7 HA PRO 7 22.133 -0.369 11.234 73 HB2 PRO 7 HB2 PRO 7 23.820 -2.039 9.936 74 HB3 PRO 7 HB1 PRO 7 23.961 -0.275 9.817 75 HG2 PRO 7 HG2 PRO 7 25.595 -2.202 11.364 76 HG3 PRO 7 HG1 PRO 7 26.067 -0.685 10.584 77 HD2 PRO 7 HD2 PRO 7 25.540 -1.026 13.327 78 HD3 PRO 7 HD1 PRO 7 25.652 0.528 12.474 79 H ARG 8 HN ARG 8 22.643 -1.770 13.979 80 HA ARG 8 HA ARG 8 22.046 -4.544 13.218 81 HB2 ARG 8 HB2 ARG 8 22.553 -3.379 15.964 82 HB3 ARG 8 HB1 ARG 8 22.463 -5.090 15.544 83 HG2 ARG 8 HG2 ARG 8 24.401 -4.748 13.985 84 HG3 ARG 8 HG1 ARG 8 24.536 -3.095 14.585 85 HD2 ARG 8 HD2 ARG 8 25.739 -3.826 16.333 86 HD3 ARG 8 HD1 ARG 8 24.385 -4.828 16.847 87 HE ARG 8 HE ARG 8 25.491 -6.671 15.967 88 HH11 ARG 8 HH21 ARG 8 26.821 -3.719 14.744 89 HH12 ARG 8 HH22 ARG 8 28.145 -4.489 13.936 90 HH21 ARG 8 HH11 ARG 8 27.225 -7.688 14.908 91 HH22 ARG 8 HH12 ARG 8 28.374 -6.736 14.029 92 H LEU 9 HN LEU 9 20.485 -1.685 14.085 93 HA LEU 9 HA LEU 9 18.449 -1.955 15.716 94 HB2 LEU 9 HB2 LEU 9 18.354 -1.059 12.851 95 HB3 LEU 9 HB1 LEU 9 16.912 -1.007 13.867 96 HG LEU 9 HG LEU 9 19.437 0.119 14.996 97 HD11 LEU 9 HD11 LEU 9 18.915 2.311 13.894 98 HD12 LEU 9 HD12 LEU 9 17.742 1.475 12.876 99 HD13 LEU 9 HD13 LEU 9 19.455 1.076 12.757 100 HD21 LEU 9 HD21 LEU 9 16.621 1.222 15.032 101 HD22 LEU 9 HD22 LEU 9 17.923 1.515 16.186 102 HD23 LEU 9 HD23 LEU 9 17.129 -0.060 16.132 103 H SER 10 HN SER 10 17.232 -2.721 12.538 104 HA SER 10 HA SER 10 15.824 -5.038 13.670 105 HB2 SER 10 HB2 SER 10 14.106 -4.438 12.349 106 HB3 SER 10 HB1 SER 10 15.001 -2.959 12.008 107 HG SER 10 HG SER 10 16.007 -4.103 10.276 108 H HIS 11 HN HIS 11 16.088 -7.090 12.925 109 HA HIS 11 HA HIS 11 18.354 -7.538 11.111 110 HB2 HIS 11 HB2 HIS 11 18.322 -9.833 11.952 111 HB3 HIS 11 HB1 HIS 11 18.360 -8.692 13.297 112 HD2 HIS 11 HD2 HIS 11 15.587 -8.205 14.364 113 HE1 HIS 11 HE1 HIS 11 14.322 -12.064 13.214 114 HE2 HIS 11 HE2 HIS 11 13.749 -10.039 14.635 115 H LYS 12 HN LYS 12 16.524 -6.641 9.530 116 HA LYS 12 HA LYS 12 14.884 -8.877 8.544 117 HB2 LYS 12 HB2 LYS 12 14.777 -5.903 8.257 118 HB3 LYS 12 HB1 LYS 12 14.084 -6.902 6.979 119 HG2 LYS 12 HG2 LYS 12 12.536 -7.920 8.454 120 HG3 LYS 12 HG1 LYS 12 13.418 -7.380 9.883 121 HD2 LYS 12 HD2 LYS 12 12.844 -5.042 9.370 122 HD3 LYS 12 HD1 LYS 12 11.982 -5.565 7.923 123 HE2 LYS 12 HE2 LYS 12 11.107 -7.039 10.277 124 HE3 LYS 12 HE1 LYS 12 10.896 -5.301 10.484 125 HZ1 LYS 12 HZ1 LYS 12 9.556 -7.120 8.683 126 HZ2 LYS 12 HZ2 LYS 12 10.047 -5.659 7.970 127 HZ3 LYS 12 HZ3 LYS 12 9.027 -5.644 9.328 128 H GLY 13 HN GLY 13 14.636 -8.505 5.951 129 HA2 GLY 13 HA2 GLY 13 17.058 -7.890 4.554 130 HA3 GLY 13 HA1 GLY 13 16.853 -9.628 4.754 131 HA PRO 14 HA PRO 14 14.391 -7.988 1.064 132 HB2 PRO 14 HB2 PRO 14 15.861 -9.188 -0.908 133 HB3 PRO 14 HB1 PRO 14 16.192 -7.554 -0.300 134 HG2 PRO 14 HG2 PRO 14 17.557 -10.119 0.331 135 HG3 PRO 14 HG1 PRO 14 18.239 -8.500 0.109 136 HD2 PRO 14 HD2 PRO 14 17.823 -9.628 2.577 137 HD3 PRO 14 HD1 PRO 14 17.811 -7.874 2.289 138 H MET 15 HN MET 15 12.668 -9.177 0.432 139 HA MET 15 HA MET 15 12.713 -12.062 0.940 140 HB2 MET 15 HB2 MET 15 10.781 -10.045 1.307 141 HB3 MET 15 HB1 MET 15 10.169 -11.077 0.014 142 HG2 MET 15 HG2 MET 15 11.153 -12.039 2.717 143 HG3 MET 15 HG1 MET 15 9.465 -11.925 2.221 144 HE1 MET 15 HE1 MET 15 9.409 -14.590 3.014 145 HE2 MET 15 HE2 MET 15 11.118 -14.349 3.369 146 HE3 MET 15 HE3 MET 15 10.612 -15.742 2.416 147 HA PRO 16 HA PRO 16 11.196 -11.643 -3.702 148 HB2 PRO 16 HB2 PRO 16 12.801 -9.278 -4.496 149 HB3 PRO 16 HB1 PRO 16 11.132 -9.701 -4.917 150 HG2 PRO 16 HG2 PRO 16 11.704 -7.738 -3.195 151 HG3 PRO 16 HG1 PRO 16 10.272 -8.767 -3.011 152 HD2 PRO 16 HD2 PRO 16 12.851 -8.832 -1.491 153 HD3 PRO 16 HD1 PRO 16 11.196 -9.159 -0.925 154 H PHE 17 HN PHE 17 14.311 -11.043 -2.335 155 HA PHE 17 HA PHE 17 16.391 -11.921 -2.744 156 HB2 PHE 17 HB2 PHE 17 16.169 -14.137 -2.950 157 HB3 PHE 17 HB1 PHE 17 14.529 -13.942 -3.565 158 HD1 PHE 17 HD2 PHE 17 18.117 -13.795 -4.611 159 HD2 PHE 17 HD1 PHE 17 14.040 -14.393 -5.825 160 HE1 PHE 17 HE2 PHE 17 18.887 -14.462 -6.872 161 HE2 PHE 17 HE1 PHE 17 14.811 -15.059 -8.086 162 HZ PHE 17 HZ PHE 17 17.235 -15.093 -8.610 Start of MODEL 3 1 H1 LYS 1 HT1 LYS 1 6.882 -8.642 -14.708 2 H2 LYS 1 HT2 LYS 1 6.590 -8.747 -16.379 3 H3 LYS 1 HT3 LYS 1 6.920 -7.241 -15.664 4 HA LYS 1 HA LYS 1 8.878 -7.966 -16.798 5 HB2 LYS 1 HB2 LYS 1 8.770 -7.176 -14.174 6 HB3 LYS 1 HB1 LYS 1 9.695 -8.673 -14.051 7 HG2 LYS 1 HG2 LYS 1 10.322 -6.348 -15.896 8 HG3 LYS 1 HG1 LYS 1 11.202 -6.765 -14.425 9 HD2 LYS 1 HD2 LYS 1 11.340 -9.144 -15.657 10 HD3 LYS 1 HD1 LYS 1 11.209 -8.113 -17.084 11 HE2 LYS 1 HE2 LYS 1 13.099 -6.733 -16.210 12 HE3 LYS 1 HE1 LYS 1 13.271 -7.872 -14.875 13 HZ1 LYS 1 HZ1 LYS 1 14.777 -8.636 -16.435 14 HZ2 LYS 1 HZ2 LYS 1 13.754 -8.308 -17.751 15 HZ3 LYS 1 HZ3 LYS 1 13.424 -9.619 -16.722 16 H PHE 2 HN PHE 2 9.028 -9.778 -17.999 17 HA PHE 2 HA PHE 2 8.435 -12.370 -17.457 18 HB2 PHE 2 HB2 PHE 2 9.179 -11.891 -19.639 19 HB3 PHE 2 HB1 PHE 2 10.692 -11.192 -19.064 20 HD1 PHE 2 HD2 PHE 2 8.821 -14.345 -19.574 21 HD2 PHE 2 HD1 PHE 2 12.578 -12.580 -18.471 22 HE1 PHE 2 HE2 PHE 2 9.915 -16.562 -19.758 23 HE2 PHE 2 HE1 PHE 2 13.674 -14.798 -18.654 24 HZ PHE 2 HZ PHE 2 12.342 -16.788 -19.298 25 H ARG 3 HN ARG 3 8.857 -13.445 -15.640 26 HA ARG 3 HA ARG 3 10.581 -13.186 -13.649 27 HB2 ARG 3 HB2 ARG 3 10.039 -15.833 -15.006 28 HB3 ARG 3 HB1 ARG 3 10.623 -15.628 -13.354 29 HG2 ARG 3 HG2 ARG 3 8.310 -13.966 -13.736 30 HG3 ARG 3 HG1 ARG 3 7.929 -15.609 -14.254 31 HD2 ARG 3 HD2 ARG 3 7.464 -15.368 -11.864 32 HD3 ARG 3 HD1 ARG 3 8.815 -16.473 -12.103 33 HE ARG 3 HE ARG 3 9.623 -13.728 -11.687 34 HH11 ARG 3 HH21 ARG 3 8.738 -16.742 -10.237 35 HH12 ARG 3 HH22 ARG 3 9.588 -16.438 -8.759 36 HH21 ARG 3 HH11 ARG 3 10.739 -13.322 -9.751 37 HH22 ARG 3 HH12 ARG 3 10.721 -14.502 -8.483 38 H ARG 4 HN ARG 4 12.528 -12.168 -14.308 39 HA ARG 4 HA ARG 4 14.415 -13.773 -15.881 40 HB2 ARG 4 HB2 ARG 4 14.025 -11.305 -16.339 41 HB3 ARG 4 HB1 ARG 4 14.832 -10.982 -14.805 42 HG2 ARG 4 HG2 ARG 4 16.756 -11.018 -15.995 43 HG3 ARG 4 HG1 ARG 4 16.550 -12.769 -16.032 44 HD2 ARG 4 HD2 ARG 4 16.875 -11.964 -18.307 45 HD3 ARG 4 HD1 ARG 4 15.217 -12.529 -18.127 46 HE ARG 4 HE ARG 4 15.329 -9.757 -17.558 47 HH11 ARG 4 HH21 ARG 4 15.625 -12.031 -20.151 48 HH12 ARG 4 HH22 ARG 4 15.071 -10.927 -21.366 49 HH21 ARG 4 HH11 ARG 4 14.603 -8.304 -19.146 50 HH22 ARG 4 HH12 ARG 4 14.492 -8.817 -20.797 51 H GLN 5 HN GLN 5 15.329 -15.300 -14.606 52 HA GLN 5 HA GLN 5 16.233 -14.567 -11.910 53 HB2 GLN 5 HB2 GLN 5 15.424 -17.041 -13.247 54 HB3 GLN 5 HB1 GLN 5 16.909 -17.219 -12.311 55 HG2 GLN 5 HG2 GLN 5 15.854 -16.467 -10.307 56 HG3 GLN 5 HG1 GLN 5 14.442 -15.881 -11.185 57 HE21 GLN 5 HE21 GLN 5 16.213 -19.036 -11.165 58 HE22 GLN 5 HE22 GLN 5 14.818 -19.972 -10.910 59 H ARG 6 HN ARG 6 17.674 -16.804 -14.213 60 HA ARG 6 HA ARG 6 19.684 -16.581 -15.429 61 HB2 ARG 6 HB2 ARG 6 20.664 -14.625 -13.339 62 HB3 ARG 6 HB1 ARG 6 21.430 -15.043 -14.858 63 HG2 ARG 6 HG2 ARG 6 18.738 -14.212 -15.412 64 HG3 ARG 6 HG1 ARG 6 19.530 -12.982 -14.424 65 HD2 ARG 6 HD2 ARG 6 19.888 -12.644 -16.871 66 HD3 ARG 6 HD1 ARG 6 21.389 -12.858 -15.975 67 HE ARG 6 HE ARG 6 20.562 -15.383 -16.884 68 HH11 ARG 6 HH21 ARG 6 21.619 -12.321 -18.099 69 HH12 ARG 6 HH22 ARG 6 22.338 -12.980 -19.530 70 HH21 ARG 6 HH11 ARG 6 21.502 -16.256 -18.759 71 HH22 ARG 6 HH12 ARG 6 22.273 -15.209 -19.904 72 HA PRO 7 HA PRO 7 21.433 -19.705 -12.784 73 HB2 PRO 7 HB2 PRO 7 23.796 -20.202 -14.067 74 HB3 PRO 7 HB1 PRO 7 22.225 -20.770 -14.664 75 HG2 PRO 7 HG2 PRO 7 23.858 -18.445 -15.544 76 HG3 PRO 7 HG1 PRO 7 22.891 -19.577 -16.505 77 HD2 PRO 7 HD2 PRO 7 22.033 -17.058 -15.850 78 HD3 PRO 7 HD1 PRO 7 20.928 -18.418 -16.144 79 H ARG 8 HN ARG 8 22.755 -16.629 -13.177 80 HA ARG 8 HA ARG 8 24.960 -17.081 -11.288 81 HB2 ARG 8 HB2 ARG 8 24.246 -14.470 -12.621 82 HB3 ARG 8 HB1 ARG 8 25.797 -14.964 -11.942 83 HG2 ARG 8 HG2 ARG 8 24.464 -16.175 -14.383 84 HG3 ARG 8 HG1 ARG 8 25.861 -15.099 -14.395 85 HD2 ARG 8 HD2 ARG 8 26.858 -16.910 -12.739 86 HD3 ARG 8 HD1 ARG 8 25.675 -17.957 -13.518 87 HE ARG 8 HE ARG 8 27.022 -17.953 -15.400 88 HH11 ARG 8 HH21 ARG 8 27.750 -15.246 -13.370 89 HH12 ARG 8 HH22 ARG 8 29.094 -14.716 -14.326 90 HH21 ARG 8 HH11 ARG 8 28.782 -17.261 -16.659 91 HH22 ARG 8 HH12 ARG 8 29.678 -15.856 -16.188 92 H LEU 9 HN LEU 9 23.489 -17.517 -9.525 93 HA LEU 9 HA LEU 9 21.458 -16.315 -8.380 94 HB2 LEU 9 HB2 LEU 9 23.701 -17.676 -7.374 95 HB3 LEU 9 HB1 LEU 9 23.520 -16.240 -6.367 96 HG LEU 9 HG LEU 9 21.080 -16.806 -6.118 97 HD11 LEU 9 HD11 LEU 9 21.351 -19.607 -6.752 98 HD12 LEU 9 HD12 LEU 9 21.718 -18.640 -8.180 99 HD13 LEU 9 HD13 LEU 9 20.169 -18.449 -7.359 100 HD21 LEU 9 HD21 LEU 9 21.896 -19.179 -4.924 101 HD22 LEU 9 HD22 LEU 9 21.981 -17.578 -4.188 102 HD23 LEU 9 HD23 LEU 9 23.386 -18.242 -5.021 103 H SER 10 HN SER 10 20.752 -14.300 -8.128 104 HA SER 10 HA SER 10 22.693 -12.098 -8.013 105 HB2 SER 10 HB2 SER 10 19.798 -11.503 -8.075 106 HB3 SER 10 HB1 SER 10 21.118 -10.790 -8.999 107 HG SER 10 HG SER 10 20.549 -13.457 -9.506 108 H HIS 11 HN HIS 11 21.201 -10.176 -6.734 109 HA HIS 11 HA HIS 11 20.432 -11.214 -4.114 110 HB2 HIS 11 HB2 HIS 11 22.988 -10.759 -4.226 111 HB3 HIS 11 HB1 HIS 11 22.523 -9.057 -4.210 112 HD2 HIS 11 HD2 HIS 11 21.744 -8.092 -1.705 113 HE1 HIS 11 HE1 HIS 11 21.761 -11.794 0.324 114 HE2 HIS 11 HE2 HIS 11 21.514 -9.283 0.608 115 H LYS 12 HN LYS 12 18.386 -10.370 -4.412 116 HA LYS 12 HA LYS 12 18.149 -7.484 -4.934 117 HB2 LYS 12 HB2 LYS 12 16.748 -9.512 -6.021 118 HB3 LYS 12 HB1 LYS 12 15.722 -9.153 -4.632 119 HG2 LYS 12 HG2 LYS 12 15.980 -6.671 -5.363 120 HG3 LYS 12 HG1 LYS 12 16.507 -7.342 -6.908 121 HD2 LYS 12 HD2 LYS 12 14.279 -8.838 -6.458 122 HD3 LYS 12 HD1 LYS 12 13.814 -7.326 -5.677 123 HE2 LYS 12 HE2 LYS 12 14.687 -6.191 -7.844 124 HE3 LYS 12 HE1 LYS 12 14.568 -7.801 -8.555 125 HZ1 LYS 12 HZ1 LYS 12 12.273 -7.883 -8.121 126 HZ2 LYS 12 HZ2 LYS 12 12.550 -6.339 -8.773 127 HZ3 LYS 12 HZ3 LYS 12 12.324 -6.529 -7.100 128 H GLY 13 HN GLY 13 15.554 -7.319 -3.702 129 HA2 GLY 13 HA2 GLY 13 16.189 -6.277 -1.225 130 HA3 GLY 13 HA1 GLY 13 14.574 -6.807 -1.680 131 HA PRO 14 HA PRO 14 16.167 -9.436 1.853 132 HB2 PRO 14 HB2 PRO 14 13.500 -8.933 2.981 133 HB3 PRO 14 HB1 PRO 14 15.095 -8.661 3.704 134 HG2 PRO 14 HG2 PRO 14 13.472 -6.656 2.919 135 HG3 PRO 14 HG1 PRO 14 15.239 -6.535 2.906 136 HD2 PRO 14 HD2 PRO 14 13.362 -6.969 0.612 137 HD3 PRO 14 HD1 PRO 14 14.878 -6.043 0.674 138 H MET 15 HN MET 15 12.739 -9.355 0.819 139 HA MET 15 HA MET 15 12.667 -12.280 0.894 140 HB2 MET 15 HB2 MET 15 10.239 -10.826 0.072 141 HB3 MET 15 HB1 MET 15 10.444 -12.103 1.270 142 HG2 MET 15 HG2 MET 15 11.616 -10.343 2.721 143 HG3 MET 15 HG1 MET 15 10.971 -9.146 1.599 144 HE1 MET 15 HE1 MET 15 10.080 -8.214 3.925 145 HE2 MET 15 HE2 MET 15 8.323 -8.290 4.017 146 HE3 MET 15 HE3 MET 15 9.100 -7.825 2.506 147 HA PRO 16 HA PRO 16 11.340 -11.057 -3.703 148 HB2 PRO 16 HB2 PRO 16 13.439 -8.963 -4.040 149 HB3 PRO 16 HB1 PRO 16 11.799 -9.037 -4.714 150 HG2 PRO 16 HG2 PRO 16 12.384 -7.403 -2.705 151 HG3 PRO 16 HG1 PRO 16 10.826 -8.246 -2.784 152 HD2 PRO 16 HD2 PRO 16 13.196 -8.820 -1.053 153 HD3 PRO 16 HD1 PRO 16 11.465 -8.993 -0.685 154 H PHE 17 HN PHE 17 14.553 -10.982 -2.288 155 HA PHE 17 HA PHE 17 16.457 -12.189 -2.732 156 HB2 PHE 17 HB2 PHE 17 14.317 -13.909 -3.291 157 HB3 PHE 17 HB1 PHE 17 15.403 -14.058 -4.673 158 HD1 PHE 17 HD2 PHE 17 17.706 -14.848 -4.395 159 HD2 PHE 17 HD1 PHE 17 15.039 -14.529 -1.043 160 HE1 PHE 17 HE2 PHE 17 19.256 -16.221 -3.031 161 HE2 PHE 17 HE1 PHE 17 16.589 -15.902 0.321 162 HZ PHE 17 HZ PHE 17 18.697 -16.749 -0.673 Start of MODEL 4 1 H1 LYS 1 HT1 LYS 1 22.728 21.598 13.441 2 H2 LYS 1 HT2 LYS 1 23.575 21.625 14.913 3 H3 LYS 1 HT3 LYS 1 22.088 20.811 14.800 4 HA LYS 1 HA LYS 1 23.412 19.541 12.894 5 HB2 LYS 1 HB2 LYS 1 25.456 20.266 15.016 6 HB3 LYS 1 HB1 LYS 1 25.707 19.144 13.678 7 HG2 LYS 1 HG2 LYS 1 24.966 21.189 12.199 8 HG3 LYS 1 HG1 LYS 1 25.435 22.133 13.613 9 HD2 LYS 1 HD2 LYS 1 27.655 20.948 13.582 10 HD3 LYS 1 HD1 LYS 1 27.177 20.205 12.055 11 HE2 LYS 1 HE2 LYS 1 26.634 22.809 11.510 12 HE3 LYS 1 HE1 LYS 1 27.988 22.999 12.625 13 HZ1 LYS 1 HZ1 LYS 1 28.294 20.947 10.595 14 HZ2 LYS 1 HZ2 LYS 1 29.422 22.070 11.187 15 HZ3 LYS 1 HZ3 LYS 1 28.279 22.543 10.022 16 H PHE 2 HN PHE 2 23.342 17.354 13.345 17 HA PHE 2 HA PHE 2 23.181 16.422 16.095 18 HB2 PHE 2 HB2 PHE 2 20.891 16.964 15.893 19 HB3 PHE 2 HB1 PHE 2 20.820 16.404 14.222 20 HD1 PHE 2 HD1 PHE 2 21.091 15.326 17.759 21 HD2 PHE 2 HD2 PHE 2 20.538 14.074 13.687 22 HE1 PHE 2 HE1 PHE 2 20.440 13.065 18.542 23 HE2 PHE 2 HE2 PHE 2 19.886 11.814 14.471 24 HZ PHE 2 HZ PHE 2 19.837 11.309 16.898 25 H ARG 3 HN ARG 3 24.711 14.906 15.920 26 HA ARG 3 HA ARG 3 25.782 13.512 13.944 27 HB2 ARG 3 HB2 ARG 3 24.843 12.237 16.521 28 HB3 ARG 3 HB1 ARG 3 26.088 11.592 15.451 29 HG2 ARG 3 HG2 ARG 3 27.434 13.634 15.778 30 HG3 ARG 3 HG1 ARG 3 26.191 14.283 16.848 31 HD2 ARG 3 HD2 ARG 3 27.119 13.188 18.575 32 HD3 ARG 3 HD1 ARG 3 26.810 11.658 17.759 33 HE ARG 3 HE ARG 3 29.085 11.549 17.393 34 HH11 ARG 3 HH21 ARG 3 28.063 14.850 17.586 35 HH12 ARG 3 HH22 ARG 3 29.654 15.499 17.366 36 HH21 ARG 3 HH11 ARG 3 31.173 12.394 17.104 37 HH22 ARG 3 HH12 ARG 3 31.415 14.110 17.092 38 H ARG 4 HN ARG 4 24.396 13.207 12.167 39 HA ARG 4 HA ARG 4 22.168 11.322 12.486 40 HB2 ARG 4 HB2 ARG 4 21.791 11.921 10.030 41 HB3 ARG 4 HB1 ARG 4 21.550 13.219 11.199 42 HG2 ARG 4 HG2 ARG 4 23.519 14.309 10.600 43 HG3 ARG 4 HG1 ARG 4 24.265 12.836 9.979 44 HD2 ARG 4 HD2 ARG 4 23.092 12.930 7.964 45 HD3 ARG 4 HD1 ARG 4 21.804 13.920 8.645 46 HE ARG 4 HE ARG 4 24.272 14.868 7.499 47 HH11 ARG 4 HH21 ARG 4 21.755 15.467 9.796 48 HH12 ARG 4 HH22 ARG 4 21.966 17.185 9.788 49 HH21 ARG 4 HH11 ARG 4 24.556 17.122 7.483 50 HH22 ARG 4 HH12 ARG 4 23.553 18.123 8.479 51 H GLN 5 HN GLN 5 24.884 10.401 12.768 52 HA GLN 5 HA GLN 5 26.367 9.280 10.935 53 HB2 GLN 5 HB2 GLN 5 25.140 7.284 12.793 54 HB3 GLN 5 HB1 GLN 5 26.831 7.512 12.346 55 HG2 GLN 5 HG2 GLN 5 26.808 8.406 14.497 56 HG3 GLN 5 HG1 GLN 5 26.528 9.846 13.521 57 HE21 GLN 5 HE21 GLN 5 25.629 9.781 16.208 58 HE22 GLN 5 HE22 GLN 5 23.932 9.729 16.219 59 H ARG 6 HN ARG 6 23.254 7.774 11.746 60 HA ARG 6 HA ARG 6 21.856 7.326 9.627 61 HB2 ARG 6 HB2 ARG 6 24.379 5.750 9.151 62 HB3 ARG 6 HB1 ARG 6 22.842 5.110 8.595 63 HG2 ARG 6 HG2 ARG 6 23.270 7.959 7.926 64 HG3 ARG 6 HG1 ARG 6 24.374 6.835 7.134 65 HD2 ARG 6 HD2 ARG 6 22.515 5.534 6.270 66 HD3 ARG 6 HD1 ARG 6 21.363 6.511 7.174 67 HE ARG 6 HE ARG 6 22.612 7.206 4.668 68 HH11 ARG 6 HH21 ARG 6 21.225 8.383 7.612 69 HH12 ARG 6 HH22 ARG 6 20.727 9.897 6.934 70 HH21 ARG 6 HH11 ARG 6 21.952 9.185 3.769 71 HH22 ARG 6 HH12 ARG 6 21.138 10.351 4.758 72 HA PRO 7 HA PRO 7 21.095 4.353 13.060 73 HB2 PRO 7 HB2 PRO 7 18.980 5.623 14.190 74 HB3 PRO 7 HB1 PRO 7 20.660 6.034 14.581 75 HG2 PRO 7 HG2 PRO 7 18.707 7.473 12.891 76 HG3 PRO 7 HG1 PRO 7 20.030 8.103 13.884 77 HD2 PRO 7 HD2 PRO 7 20.086 7.743 11.088 78 HD3 PRO 7 HD1 PRO 7 21.491 8.051 12.130 79 H ARG 8 HN ARG 8 19.782 5.113 10.207 80 HA ARG 8 HA ARG 8 17.229 3.708 10.582 81 HB2 ARG 8 HB2 ARG 8 16.858 4.388 8.180 82 HB3 ARG 8 HB1 ARG 8 17.034 5.733 9.308 83 HG2 ARG 8 HG2 ARG 8 18.882 6.478 8.256 84 HG3 ARG 8 HG1 ARG 8 19.620 4.877 8.295 85 HD2 ARG 8 HD2 ARG 8 19.318 5.590 5.975 86 HD3 ARG 8 HD1 ARG 8 18.263 4.224 6.320 87 HE ARG 8 HE ARG 8 16.830 6.597 6.819 88 HH11 ARG 8 HH21 ARG 8 18.282 4.823 4.226 89 HH12 ARG 8 HH22 ARG 8 17.175 5.402 3.026 90 HH21 ARG 8 HH11 ARG 8 15.379 7.364 5.251 91 HH22 ARG 8 HH12 ARG 8 15.532 6.842 3.606 92 H LEU 9 HN LEU 9 18.248 1.655 10.971 93 HA LEU 9 HA LEU 9 20.032 0.139 9.789 94 HB2 LEU 9 HB2 LEU 9 17.333 -0.421 10.755 95 HB3 LEU 9 HB1 LEU 9 17.902 -1.600 9.572 96 HG LEU 9 HG LEU 9 19.946 -1.961 10.869 97 HD11 LEU 9 HD11 LEU 9 20.635 -0.187 12.099 98 HD12 LEU 9 HD12 LEU 9 19.511 -0.768 13.327 99 HD13 LEU 9 HD13 LEU 9 19.006 0.484 12.192 100 HD21 LEU 9 HD21 LEU 9 17.803 -2.060 12.958 101 HD22 LEU 9 HD22 LEU 9 18.966 -3.300 12.489 102 HD23 LEU 9 HD23 LEU 9 17.562 -2.979 11.472 103 H SER 10 HN SER 10 20.647 0.735 7.705 104 HA SER 10 HA SER 10 18.707 0.343 5.532 105 HB2 SER 10 HB2 SER 10 21.141 1.128 4.423 106 HB3 SER 10 HB1 SER 10 19.754 2.164 4.746 107 HG SER 10 HG SER 10 20.665 2.828 6.589 108 H HIS 11 HN HIS 11 19.920 -0.556 3.456 109 HA HIS 11 HA HIS 11 20.815 -2.391 2.402 110 HB2 HIS 11 HB2 HIS 11 22.708 -1.629 4.287 111 HB3 HIS 11 HB1 HIS 11 22.488 -3.355 4.584 112 HD2 HIS 11 HD2 HIS 11 23.622 -1.000 1.613 113 HE1 HIS 11 HE1 HIS 11 24.676 -4.977 0.664 114 HE2 HIS 11 HE2 HIS 11 24.872 -2.555 -0.073 115 H LYS 12 HN LYS 12 18.970 -2.516 5.129 116 HA LYS 12 HA LYS 12 18.903 -5.455 5.264 117 HB2 LYS 12 HB2 LYS 12 18.996 -3.843 7.327 118 HB3 LYS 12 HB1 LYS 12 17.269 -3.656 7.022 119 HG2 LYS 12 HG2 LYS 12 17.051 -6.155 7.060 120 HG3 LYS 12 HG1 LYS 12 18.748 -6.253 7.534 121 HD2 LYS 12 HD2 LYS 12 17.830 -4.441 9.349 122 HD3 LYS 12 HD1 LYS 12 16.388 -5.434 9.124 123 HE2 LYS 12 HE2 LYS 12 17.610 -6.483 10.883 124 HE3 LYS 12 HE1 LYS 12 17.912 -7.465 9.449 125 HZ1 LYS 12 HZ1 LYS 12 20.006 -7.135 10.365 126 HZ2 LYS 12 HZ2 LYS 12 19.699 -5.511 10.758 127 HZ3 LYS 12 HZ3 LYS 12 19.935 -5.966 9.138 128 H GLY 13 HN GLY 13 17.143 -6.629 4.661 129 HA2 GLY 13 HA2 GLY 13 14.539 -5.593 4.259 130 HA3 GLY 13 HA1 GLY 13 15.388 -5.650 2.717 131 HA PRO 14 HA PRO 14 13.575 -9.860 3.864 132 HB2 PRO 14 HB2 PRO 14 11.569 -9.938 2.010 133 HB3 PRO 14 HB1 PRO 14 11.358 -9.266 3.637 134 HG2 PRO 14 HG2 PRO 14 11.791 -7.863 1.051 135 HG3 PRO 14 HG1 PRO 14 10.740 -7.431 2.410 136 HD2 PRO 14 HD2 PRO 14 13.186 -6.259 1.960 137 HD3 PRO 14 HD1 PRO 14 12.441 -6.390 3.568 138 H MET 15 HN MET 15 12.724 -11.436 1.754 139 HA MET 15 HA MET 15 15.174 -11.634 0.166 140 HB2 MET 15 HB2 MET 15 12.917 -13.624 0.216 141 HB3 MET 15 HB1 MET 15 14.613 -13.896 -0.188 142 HG2 MET 15 HG2 MET 15 14.621 -14.684 1.982 143 HG3 MET 15 HG1 MET 15 14.966 -12.982 2.296 144 HE1 MET 15 HE1 MET 15 14.031 -14.435 4.677 145 HE2 MET 15 HE2 MET 15 12.728 -13.414 5.276 146 HE3 MET 15 HE3 MET 15 14.166 -12.674 4.576 147 HA PRO 16 HA PRO 16 12.471 -9.968 -3.116 148 HB2 PRO 16 HB2 PRO 16 14.409 -9.103 -4.801 149 HB3 PRO 16 HB1 PRO 16 13.955 -8.210 -3.336 150 HG2 PRO 16 HG2 PRO 16 16.308 -9.943 -3.844 151 HG3 PRO 16 HG1 PRO 16 16.175 -8.471 -2.871 152 HD2 PRO 16 HD2 PRO 16 16.178 -11.072 -1.854 153 HD3 PRO 16 HD1 PRO 16 15.591 -9.635 -0.990 154 H PHE 17 HN PHE 17 15.021 -12.325 -3.389 155 HA PHE 17 HA PHE 17 15.310 -14.154 -4.745 156 HB2 PHE 17 HB2 PHE 17 13.377 -15.279 -4.752 157 HB3 PHE 17 HB1 PHE 17 12.462 -13.788 -4.547 158 HD1 PHE 17 HD2 PHE 17 14.167 -15.899 -7.112 159 HD2 PHE 17 HD1 PHE 17 11.208 -12.884 -6.336 160 HE1 PHE 17 HE2 PHE 17 13.390 -16.057 -9.462 161 HE2 PHE 17 HE1 PHE 17 10.431 -13.041 -8.685 162 HZ PHE 17 HZ PHE 17 11.520 -14.628 -10.248 Start of MODEL 5 1 H1 LYS 1 HT1 LYS 1 19.201 14.864 -12.213 2 H2 LYS 1 HT2 LYS 1 18.749 15.897 -10.942 3 H3 LYS 1 HT3 LYS 1 17.657 14.733 -11.525 4 HA LYS 1 HA LYS 1 19.390 13.018 -10.843 5 HB2 LYS 1 HB2 LYS 1 20.987 15.107 -10.442 6 HB3 LYS 1 HB1 LYS 1 20.227 15.088 -8.850 7 HG2 LYS 1 HG2 LYS 1 20.751 12.489 -9.002 8 HG3 LYS 1 HG1 LYS 1 21.991 13.037 -10.132 9 HD2 LYS 1 HD2 LYS 1 22.713 14.705 -8.356 10 HD3 LYS 1 HD1 LYS 1 21.646 13.854 -7.238 11 HE2 LYS 1 HE2 LYS 1 23.979 13.023 -7.088 12 HE3 LYS 1 HE1 LYS 1 22.870 11.763 -7.629 13 HZ1 LYS 1 HZ1 LYS 1 23.800 13.194 -9.861 14 HZ2 LYS 1 HZ2 LYS 1 24.032 11.553 -9.482 15 HZ3 LYS 1 HZ3 LYS 1 25.138 12.721 -8.931 16 H PHE 2 HN PHE 2 18.947 11.945 -8.809 17 HA PHE 2 HA PHE 2 16.869 13.154 -7.127 18 HB2 PHE 2 HB2 PHE 2 15.462 12.006 -8.627 19 HB3 PHE 2 HB1 PHE 2 16.563 10.633 -8.746 20 HD1 PHE 2 HD1 PHE 2 14.142 12.377 -6.547 21 HD2 PHE 2 HD2 PHE 2 16.570 8.877 -7.103 22 HE1 PHE 2 HE1 PHE 2 12.955 11.256 -4.679 23 HE2 PHE 2 HE2 PHE 2 15.382 7.756 -5.236 24 HZ PHE 2 HZ PHE 2 13.575 8.947 -4.024 25 H ARG 3 HN ARG 3 17.855 13.098 -5.214 26 HA ARG 3 HA ARG 3 19.900 11.776 -4.181 27 HB2 ARG 3 HB2 ARG 3 18.261 13.310 -2.968 28 HB3 ARG 3 HB1 ARG 3 17.342 11.852 -2.592 29 HG2 ARG 3 HG2 ARG 3 18.716 11.840 -0.753 30 HG3 ARG 3 HG1 ARG 3 19.797 11.007 -1.870 31 HD2 ARG 3 HD2 ARG 3 20.698 13.304 -2.507 32 HD3 ARG 3 HD1 ARG 3 19.806 13.938 -1.127 33 HE ARG 3 HE ARG 3 21.581 11.710 -0.532 34 HH11 ARG 3 HH21 ARG 3 21.123 15.133 -0.760 35 HH12 ARG 3 HH22 ARG 3 22.414 15.517 0.327 36 HH21 ARG 3 HH11 ARG 3 23.278 12.208 0.895 37 HH22 ARG 3 HH12 ARG 3 23.634 13.861 1.264 38 H ARG 4 HN ARG 4 20.246 9.736 -5.127 39 HA ARG 4 HA ARG 4 18.355 7.591 -4.462 40 HB2 ARG 4 HB2 ARG 4 19.254 7.781 -6.784 41 HB3 ARG 4 HB1 ARG 4 20.868 7.469 -6.143 42 HG2 ARG 4 HG2 ARG 4 20.231 5.282 -5.377 43 HG3 ARG 4 HG1 ARG 4 18.527 5.601 -5.703 44 HD2 ARG 4 HD2 ARG 4 18.902 5.639 -8.074 45 HD3 ARG 4 HD1 ARG 4 20.649 5.628 -7.858 46 HE ARG 4 HE ARG 4 18.864 3.340 -7.668 47 HH11 ARG 4 HH21 ARG 4 21.947 4.735 -6.948 48 HH12 ARG 4 HH22 ARG 4 22.751 3.210 -6.776 49 HH21 ARG 4 HH11 ARG 4 19.910 1.337 -7.444 50 HH22 ARG 4 HH12 ARG 4 21.598 1.286 -7.058 51 H GLN 5 HN GLN 5 18.857 5.879 -3.171 52 HA GLN 5 HA GLN 5 20.104 5.923 -0.876 53 HB2 GLN 5 HB2 GLN 5 20.087 3.695 -2.880 54 HB3 GLN 5 HB1 GLN 5 20.894 3.482 -1.325 55 HG2 GLN 5 HG2 GLN 5 18.916 3.700 -0.114 56 HG3 GLN 5 HG1 GLN 5 18.115 4.613 -1.392 57 HE21 GLN 5 HE21 GLN 5 17.041 3.425 -3.073 58 HE22 GLN 5 HE22 GLN 5 16.882 1.736 -3.036 59 H ARG 6 HN ARG 6 21.991 4.545 -3.536 60 HA ARG 6 HA ARG 6 24.160 5.809 -4.040 61 HB2 ARG 6 HB2 ARG 6 24.410 5.181 -1.104 62 HB3 ARG 6 HB1 ARG 6 25.839 5.214 -2.117 63 HG2 ARG 6 HG2 ARG 6 24.045 7.537 -2.493 64 HG3 ARG 6 HG1 ARG 6 24.771 7.430 -0.893 65 HD2 ARG 6 HD2 ARG 6 26.204 7.534 -3.558 66 HD3 ARG 6 HD1 ARG 6 26.247 8.735 -2.275 67 HE ARG 6 HE ARG 6 27.877 6.401 -2.448 68 HH11 ARG 6 HH21 ARG 6 26.156 8.451 -0.255 69 HH12 ARG 6 HH22 ARG 6 27.166 8.077 1.102 70 HH21 ARG 6 HH11 ARG 6 29.196 5.896 -0.672 71 HH22 ARG 6 HH12 ARG 6 28.886 6.630 0.866 72 HA PRO 7 HA PRO 7 25.234 1.673 -5.228 73 HB2 PRO 7 HB2 PRO 7 27.772 1.989 -6.146 74 HB3 PRO 7 HB1 PRO 7 26.358 2.626 -7.010 75 HG2 PRO 7 HG2 PRO 7 28.298 4.043 -5.253 76 HG3 PRO 7 HG1 PRO 7 27.550 4.573 -6.769 77 HD2 PRO 7 HD2 PRO 7 26.685 5.383 -4.287 78 HD3 PRO 7 HD1 PRO 7 25.640 5.312 -5.723 79 H ARG 8 HN ARG 8 25.802 2.544 -2.381 80 HA ARG 8 HA ARG 8 28.206 0.969 -1.768 81 HB2 ARG 8 HB2 ARG 8 27.877 1.855 0.545 82 HB3 ARG 8 HB1 ARG 8 28.093 3.118 -0.665 83 HG2 ARG 8 HG2 ARG 8 26.134 4.019 -0.039 84 HG3 ARG 8 HG1 ARG 8 25.316 2.556 -0.582 85 HD2 ARG 8 HD2 ARG 8 24.719 2.863 1.719 86 HD3 ARG 8 HD1 ARG 8 25.870 1.534 1.673 87 HE ARG 8 HE ARG 8 27.286 3.942 2.073 88 HH11 ARG 8 HH21 ARG 8 25.027 1.833 3.629 89 HH12 ARG 8 HH22 ARG 8 25.536 2.244 5.233 90 HH21 ARG 8 HH11 ARG 8 27.954 4.493 4.173 91 HH22 ARG 8 HH12 ARG 8 27.193 3.751 5.542 92 H LEU 9 HN LEU 9 25.613 -0.169 -2.677 93 HA LEU 9 HA LEU 9 23.866 -1.328 -1.105 94 HB2 LEU 9 HB2 LEU 9 25.479 -2.373 -3.319 95 HB3 LEU 9 HB1 LEU 9 24.818 -3.630 -2.277 96 HG LEU 9 HG LEU 9 23.303 -2.985 -4.179 97 HD11 LEU 9 HD11 LEU 9 22.677 -3.321 -1.414 98 HD12 LEU 9 HD12 LEU 9 21.680 -3.723 -2.811 99 HD13 LEU 9 HD13 LEU 9 21.563 -2.125 -2.076 100 HD21 LEU 9 HD21 LEU 9 24.043 -0.419 -3.554 101 HD22 LEU 9 HD22 LEU 9 22.455 -0.518 -2.797 102 HD23 LEU 9 HD23 LEU 9 22.630 -0.837 -4.522 103 H SER 10 HN SER 10 23.687 -2.550 0.687 104 HA SER 10 HA SER 10 26.172 -3.385 2.012 105 HB2 SER 10 HB2 SER 10 23.405 -3.403 3.209 106 HB3 SER 10 HB1 SER 10 24.955 -3.374 4.045 107 HG SER 10 HG SER 10 24.090 -1.330 2.280 108 H HIS 11 HN HIS 11 24.463 -5.209 3.705 109 HA HIS 11 HA HIS 11 24.057 -7.427 1.804 110 HB2 HIS 11 HB2 HIS 11 26.317 -7.632 2.817 111 HB3 HIS 11 HB1 HIS 11 25.572 -7.651 4.416 112 HD2 HIS 11 HD2 HIS 11 26.935 -10.428 3.996 113 HE1 HIS 11 HE1 HIS 11 23.319 -11.890 2.378 114 HE2 HIS 11 HE2 HIS 11 25.565 -12.557 3.358 115 H LYS 12 HN LYS 12 21.797 -6.821 2.174 116 HA LYS 12 HA LYS 12 20.764 -7.518 4.839 117 HB2 LYS 12 HB2 LYS 12 20.085 -5.504 3.024 118 HB3 LYS 12 HB1 LYS 12 18.767 -6.672 2.910 119 HG2 LYS 12 HG2 LYS 12 18.532 -6.637 5.374 120 HG3 LYS 12 HG1 LYS 12 19.827 -5.443 5.473 121 HD2 LYS 12 HD2 LYS 12 18.445 -3.964 3.949 122 HD3 LYS 12 HD1 LYS 12 17.121 -5.111 4.156 123 HE2 LYS 12 HE2 LYS 12 18.359 -3.265 6.169 124 HE3 LYS 12 HE1 LYS 12 16.655 -3.599 5.861 125 HZ1 LYS 12 HZ1 LYS 12 17.338 -5.975 6.636 126 HZ2 LYS 12 HZ2 LYS 12 16.993 -4.766 7.779 127 HZ3 LYS 12 HZ3 LYS 12 18.605 -5.153 7.407 128 H GLY 13 HN GLY 13 18.203 -8.299 4.143 129 HA2 GLY 13 HA2 GLY 13 18.561 -10.689 2.450 130 HA3 GLY 13 HA1 GLY 13 17.935 -10.866 4.087 131 HA PRO 14 HA PRO 14 14.742 -8.126 1.472 132 HB2 PRO 14 HB2 PRO 14 15.439 -9.376 -1.147 133 HB3 PRO 14 HB1 PRO 14 14.936 -7.713 -0.789 134 HG2 PRO 14 HG2 PRO 14 17.471 -8.318 -1.346 135 HG3 PRO 14 HG1 PRO 14 17.046 -7.066 -0.166 136 HD2 PRO 14 HD2 PRO 14 18.110 -9.812 0.307 137 HD3 PRO 14 HD1 PRO 14 18.327 -8.334 1.270 138 H MET 15 HN MET 15 12.791 -9.005 0.106 139 HA MET 15 HA MET 15 12.209 -11.687 1.132 140 HB2 MET 15 HB2 MET 15 10.701 -9.307 0.849 141 HB3 MET 15 HB1 MET 15 9.987 -10.501 -0.236 142 HG2 MET 15 HG2 MET 15 8.965 -10.708 1.972 143 HG3 MET 15 HG1 MET 15 9.947 -12.135 1.647 144 HE1 MET 15 HE1 MET 15 9.605 -11.140 5.265 145 HE2 MET 15 HE2 MET 15 10.600 -12.538 4.865 146 HE3 MET 15 HE3 MET 15 9.148 -12.202 3.925 147 HA PRO 16 HA PRO 16 11.447 -12.292 -3.505 148 HB2 PRO 16 HB2 PRO 16 11.999 -10.288 -5.253 149 HB3 PRO 16 HB1 PRO 16 10.466 -10.394 -4.370 150 HG2 PRO 16 HG2 PRO 16 12.738 -8.570 -3.978 151 HG3 PRO 16 HG1 PRO 16 11.031 -8.358 -3.567 152 HD2 PRO 16 HD2 PRO 16 13.156 -9.085 -1.800 153 HD3 PRO 16 HD1 PRO 16 11.423 -8.993 -1.418 154 H PHE 17 HN PHE 17 14.313 -10.757 -2.393 155 HA PHE 17 HA PHE 17 16.542 -11.161 -2.771 156 HB2 PHE 17 HB2 PHE 17 15.243 -13.624 -3.160 157 HB3 PHE 17 HB1 PHE 17 16.353 -13.450 -4.519 158 HD1 PHE 17 HD1 PHE 17 16.201 -13.061 -0.797 159 HD2 PHE 17 HD2 PHE 17 18.633 -13.921 -4.231 160 HE1 PHE 17 HE1 PHE 17 18.109 -13.609 0.691 161 HE2 PHE 17 HE2 PHE 17 20.540 -14.469 -2.744 162 HZ PHE 17 HZ PHE 17 20.278 -14.312 -0.283 Start of MODEL 6 1 H1 LYS 1 HT1 LYS 1 0.424 -22.281 11.163 2 H2 LYS 1 HT2 LYS 1 1.404 -23.664 11.291 3 H3 LYS 1 HT3 LYS 1 -0.022 -23.712 10.369 4 HA LYS 1 HA LYS 1 1.339 -21.649 9.254 5 HB2 LYS 1 HB2 LYS 1 3.216 -23.833 10.172 6 HB3 LYS 1 HB1 LYS 1 3.579 -22.813 8.780 7 HG2 LYS 1 HG2 LYS 1 3.417 -20.804 10.170 8 HG3 LYS 1 HG1 LYS 1 2.968 -21.784 11.566 9 HD2 LYS 1 HD2 LYS 1 5.106 -22.709 11.773 10 HD3 LYS 1 HD1 LYS 1 5.521 -22.370 10.092 11 HE2 LYS 1 HE2 LYS 1 5.119 -20.258 12.230 12 HE3 LYS 1 HE1 LYS 1 6.687 -20.844 11.679 13 HZ1 LYS 1 HZ1 LYS 1 5.595 -20.236 9.356 14 HZ2 LYS 1 HZ2 LYS 1 6.464 -19.105 10.278 15 HZ3 LYS 1 HZ3 LYS 1 4.766 -19.119 10.328 16 H PHE 2 HN PHE 2 2.157 -22.353 7.019 17 HA PHE 2 HA PHE 2 1.490 -24.913 5.993 18 HB2 PHE 2 HB2 PHE 2 -0.798 -24.438 6.219 19 HB3 PHE 2 HB1 PHE 2 -0.583 -22.744 5.778 20 HD1 PHE 2 HD2 PHE 2 0.374 -26.047 4.263 21 HD2 PHE 2 HD1 PHE 2 -1.495 -22.220 3.697 22 HE1 PHE 2 HE2 PHE 2 -0.068 -26.612 1.888 23 HE2 PHE 2 HE1 PHE 2 -1.935 -22.785 1.324 24 HZ PHE 2 HZ PHE 2 -1.222 -24.981 0.418 25 H ARG 3 HN ARG 3 1.962 -25.112 3.779 26 HA ARG 3 HA ARG 3 4.085 -23.989 2.675 27 HB2 ARG 3 HB2 ARG 3 2.207 -25.623 1.687 28 HB3 ARG 3 HB1 ARG 3 1.824 -24.175 0.757 29 HG2 ARG 3 HG2 ARG 3 4.550 -25.496 0.943 30 HG3 ARG 3 HG1 ARG 3 3.467 -25.549 -0.447 31 HD2 ARG 3 HD2 ARG 3 3.552 -22.952 -0.324 32 HD3 ARG 3 HD1 ARG 3 4.989 -23.201 0.662 33 HE ARG 3 HE ARG 3 4.755 -23.646 -2.188 34 HH11 ARG 3 HH21 ARG 3 6.403 -24.441 0.750 35 HH12 ARG 3 HH22 ARG 3 7.874 -24.904 -0.038 36 HH21 ARG 3 HH11 ARG 3 6.685 -24.243 -3.227 37 HH22 ARG 3 HH12 ARG 3 8.034 -24.792 -2.290 38 H ARG 4 HN ARG 4 0.843 -22.583 2.211 39 HA ARG 4 HA ARG 4 1.015 -20.501 0.640 40 HB2 ARG 4 HB2 ARG 4 -0.920 -20.698 2.008 41 HB3 ARG 4 HB1 ARG 4 0.006 -20.403 3.480 42 HG2 ARG 4 HG2 ARG 4 0.253 -18.124 3.031 43 HG3 ARG 4 HG1 ARG 4 0.000 -18.337 1.299 44 HD2 ARG 4 HD2 ARG 4 -2.375 -18.889 1.721 45 HD3 ARG 4 HD1 ARG 4 -2.119 -18.644 3.446 46 HE ARG 4 HE ARG 4 -2.104 -16.337 3.076 47 HH11 ARG 4 HH21 ARG 4 -1.948 -18.123 0.116 48 HH12 ARG 4 HH22 ARG 4 -2.240 -16.745 -0.892 49 HH21 ARG 4 HH11 ARG 4 -2.493 -14.526 1.759 50 HH22 ARG 4 HH12 ARG 4 -2.549 -14.708 0.038 51 H GLN 5 HN GLN 5 2.376 -18.926 0.174 52 HA GLN 5 HA GLN 5 4.774 -18.275 0.982 53 HB2 GLN 5 HB2 GLN 5 2.711 -16.091 0.647 54 HB3 GLN 5 HB1 GLN 5 4.447 -15.969 0.355 55 HG2 GLN 5 HG2 GLN 5 3.982 -16.524 -1.784 56 HG3 GLN 5 HG1 GLN 5 3.700 -18.156 -1.180 57 HE21 GLN 5 HE21 GLN 5 1.550 -18.947 -1.221 58 HE22 GLN 5 HE22 GLN 5 0.221 -18.020 -1.726 59 H ARG 6 HN ARG 6 1.921 -17.111 2.714 60 HA ARG 6 HA ARG 6 2.248 -17.335 5.249 61 HB2 ARG 6 HB2 ARG 6 4.438 -15.436 4.432 62 HB3 ARG 6 HB1 ARG 6 3.643 -15.222 5.976 63 HG2 ARG 6 HG2 ARG 6 4.460 -18.015 5.402 64 HG3 ARG 6 HG1 ARG 6 5.793 -16.879 5.582 65 HD2 ARG 6 HD2 ARG 6 4.634 -16.124 7.761 66 HD3 ARG 6 HD1 ARG 6 3.644 -17.571 7.591 67 HE ARG 6 HE ARG 6 5.470 -18.799 8.303 68 HH11 ARG 6 HH21 ARG 6 6.464 -15.720 7.073 69 HH12 ARG 6 HH22 ARG 6 8.117 -15.906 7.555 70 HH21 ARG 6 HH11 ARG 6 7.636 -19.043 8.951 71 HH22 ARG 6 HH12 ARG 6 8.781 -17.786 8.618 72 HA PRO 7 HA PRO 7 -0.876 -14.197 5.029 73 HB2 PRO 7 HB2 PRO 7 -1.336 -13.676 7.655 74 HB3 PRO 7 HB1 PRO 7 -1.825 -15.197 6.885 75 HG2 PRO 7 HG2 PRO 7 0.530 -14.622 8.614 76 HG3 PRO 7 HG1 PRO 7 -0.527 -16.044 8.582 77 HD2 PRO 7 HD2 PRO 7 1.951 -15.980 7.397 78 HD3 PRO 7 HD1 PRO 7 0.625 -17.030 6.851 79 H ARG 8 HN ARG 8 2.023 -13.568 6.899 80 HA ARG 8 HA ARG 8 1.559 -10.668 6.816 81 HB2 ARG 8 HB2 ARG 8 3.454 -10.514 8.346 82 HB3 ARG 8 HB1 ARG 8 2.294 -11.697 8.951 83 HG2 ARG 8 HG2 ARG 8 3.975 -13.180 7.285 84 HG3 ARG 8 HG1 ARG 8 5.064 -12.086 8.134 85 HD2 ARG 8 HD2 ARG 8 3.058 -13.979 9.384 86 HD3 ARG 8 HD1 ARG 8 4.813 -14.103 9.460 87 HE ARG 8 HE ARG 8 3.165 -12.497 11.146 88 HH11 ARG 8 HH21 ARG 8 6.184 -12.581 9.459 89 HH12 ARG 8 HH22 ARG 8 6.991 -11.524 10.569 90 HH21 ARG 8 HH11 ARG 8 4.216 -11.113 12.607 91 HH22 ARG 8 HH12 ARG 8 5.877 -10.693 12.351 92 H LEU 9 HN LEU 9 1.815 -10.900 4.390 93 HA LEU 9 HA LEU 9 4.602 -11.168 3.522 94 HB2 LEU 9 HB2 LEU 9 1.993 -11.515 2.288 95 HB3 LEU 9 HB1 LEU 9 3.022 -10.463 1.318 96 HG LEU 9 HG LEU 9 3.278 -12.871 0.721 97 HD11 LEU 9 HD11 LEU 9 5.926 -12.538 1.785 98 HD12 LEU 9 HD12 LEU 9 5.312 -10.966 1.275 99 HD13 LEU 9 HD13 LEU 9 5.369 -12.304 0.128 100 HD21 LEU 9 HD21 LEU 9 4.879 -13.539 3.076 101 HD22 LEU 9 HD22 LEU 9 3.609 -14.472 2.284 102 HD23 LEU 9 HD23 LEU 9 3.187 -13.245 3.479 103 H SER 10 HN SER 10 5.653 -9.334 4.157 104 HA SER 10 HA SER 10 4.483 -6.727 3.473 105 HB2 SER 10 HB2 SER 10 5.577 -7.316 5.758 106 HB3 SER 10 HB1 SER 10 7.101 -7.125 4.897 107 HG SER 10 HG SER 10 5.886 -5.218 5.971 108 H HIS 11 HN HIS 11 7.184 -8.847 2.719 109 HA HIS 11 HA HIS 11 8.718 -8.824 1.009 110 HB2 HIS 11 HB2 HIS 11 7.708 -8.465 -0.960 111 HB3 HIS 11 HB1 HIS 11 6.324 -7.825 -0.076 112 HD2 HIS 11 HD2 HIS 11 9.318 -6.516 -2.214 113 HE1 HIS 11 HE1 HIS 11 7.095 -3.160 -0.942 114 HE2 HIS 11 HE2 HIS 11 8.983 -3.937 -2.451 115 H LYS 12 HN LYS 12 8.182 -6.310 3.036 116 HA LYS 12 HA LYS 12 10.212 -4.546 1.843 117 HB2 LYS 12 HB2 LYS 12 8.049 -4.199 3.868 118 HB3 LYS 12 HB1 LYS 12 9.485 -3.185 4.009 119 HG2 LYS 12 HG2 LYS 12 9.206 -2.420 1.697 120 HG3 LYS 12 HG1 LYS 12 7.806 -3.476 1.500 121 HD2 LYS 12 HD2 LYS 12 6.640 -2.256 3.311 122 HD3 LYS 12 HD1 LYS 12 8.031 -1.183 3.473 123 HE2 LYS 12 HE2 LYS 12 6.436 -0.049 2.075 124 HE3 LYS 12 HE1 LYS 12 7.738 -0.603 1.022 125 HZ1 LYS 12 HZ1 LYS 12 4.976 -1.373 1.072 126 HZ2 LYS 12 HZ2 LYS 12 6.028 -2.708 1.080 127 HZ3 LYS 12 HZ3 LYS 12 6.127 -1.552 -0.161 128 H GLY 13 HN GLY 13 11.926 -6.100 2.286 129 HA2 GLY 13 HA2 GLY 13 13.738 -5.586 4.114 130 HA3 GLY 13 HA1 GLY 13 12.604 -6.485 5.115 131 HA PRO 14 HA PRO 14 13.810 -10.503 3.790 132 HB2 PRO 14 HB2 PRO 14 11.625 -10.737 1.772 133 HB3 PRO 14 HB1 PRO 14 12.050 -11.825 3.106 134 HG2 PRO 14 HG2 PRO 14 9.933 -10.213 3.236 135 HG3 PRO 14 HG1 PRO 14 10.919 -10.580 4.662 136 HD2 PRO 14 HD2 PRO 14 10.796 -8.069 3.056 137 HD3 PRO 14 HD1 PRO 14 11.153 -8.290 4.782 138 H MET 15 HN MET 15 13.995 -11.919 1.537 139 HA MET 15 HA MET 15 15.674 -10.258 -0.192 140 HB2 MET 15 HB2 MET 15 15.442 -13.244 -0.357 141 HB3 MET 15 HB1 MET 15 16.813 -12.211 -0.765 142 HG2 MET 15 HG2 MET 15 16.768 -11.570 1.767 143 HG3 MET 15 HG1 MET 15 15.828 -13.051 1.952 144 HE1 MET 15 HE1 MET 15 18.741 -14.427 3.383 145 HE2 MET 15 HE2 MET 15 17.622 -13.081 3.581 146 HE3 MET 15 HE3 MET 15 19.308 -12.763 3.183 147 HA PRO 16 HA PRO 16 11.991 -10.235 -2.949 148 HB2 PRO 16 HB2 PRO 16 14.155 -9.308 -4.796 149 HB3 PRO 16 HB1 PRO 16 12.514 -8.673 -4.575 150 HG2 PRO 16 HG2 PRO 16 14.619 -7.430 -3.542 151 HG3 PRO 16 HG1 PRO 16 13.075 -7.509 -2.676 152 HD2 PRO 16 HD2 PRO 16 15.615 -8.955 -2.119 153 HD3 PRO 16 HD1 PRO 16 14.318 -8.477 -1.004 154 H PHE 17 HN PHE 17 15.211 -11.316 -4.053 155 HA PHE 17 HA PHE 17 15.881 -13.178 -5.221 156 HB2 PHE 17 HB2 PHE 17 13.904 -14.062 -3.466 157 HB3 PHE 17 HB1 PHE 17 13.424 -14.721 -5.031 158 HD1 PHE 17 HD2 PHE 17 16.413 -14.327 -2.810 159 HD2 PHE 17 HD1 PHE 17 14.477 -16.644 -5.864 160 HE1 PHE 17 HE2 PHE 17 18.190 -16.047 -2.631 161 HE2 PHE 17 HE1 PHE 17 16.255 -18.364 -5.687 162 HZ PHE 17 HZ PHE 17 18.111 -18.065 -4.070 Start of MODEL 7 1 H1 LYS 1 HT1 LYS 1 6.994 -13.110 -8.611 2 H2 LYS 1 HT2 LYS 1 6.201 -12.798 -7.142 3 H3 LYS 1 HT3 LYS 1 7.871 -12.523 -7.283 4 HA LYS 1 HA LYS 1 7.586 -10.671 -8.661 5 HB2 LYS 1 HB2 LYS 1 5.203 -10.082 -9.398 6 HB3 LYS 1 HB1 LYS 1 5.946 -11.467 -10.198 7 HG2 LYS 1 HG2 LYS 1 4.537 -12.169 -7.718 8 HG3 LYS 1 HG1 LYS 1 3.481 -11.496 -8.961 9 HD2 LYS 1 HD2 LYS 1 4.164 -13.155 -10.557 10 HD3 LYS 1 HD1 LYS 1 5.467 -13.714 -9.509 11 HE2 LYS 1 HE2 LYS 1 4.077 -15.034 -8.306 12 HE3 LYS 1 HE1 LYS 1 2.843 -13.777 -8.204 13 HZ1 LYS 1 HZ1 LYS 1 3.341 -15.310 -10.686 14 HZ2 LYS 1 HZ2 LYS 1 1.991 -14.357 -10.294 15 HZ3 LYS 1 HZ3 LYS 1 2.247 -15.838 -9.502 16 H PHE 2 HN PHE 2 6.069 -8.627 -8.172 17 HA PHE 2 HA PHE 2 4.699 -8.458 -5.725 18 HB2 PHE 2 HB2 PHE 2 6.658 -8.892 -4.503 19 HB3 PHE 2 HB1 PHE 2 7.661 -7.949 -5.602 20 HD1 PHE 2 HD2 PHE 2 4.481 -7.305 -3.702 21 HD2 PHE 2 HD1 PHE 2 8.472 -6.000 -4.611 22 HE1 PHE 2 HE2 PHE 2 4.153 -5.304 -2.275 23 HE2 PHE 2 HE1 PHE 2 8.144 -4.001 -3.181 24 HZ PHE 2 HZ PHE 2 5.984 -3.652 -2.017 25 H ARG 3 HN ARG 3 3.990 -6.360 -5.263 26 HA ARG 3 HA ARG 3 3.204 -4.671 -7.138 27 HB2 ARG 3 HB2 ARG 3 3.213 -4.498 -4.472 28 HB3 ARG 3 HB1 ARG 3 4.429 -3.271 -4.817 29 HG2 ARG 3 HG2 ARG 3 1.632 -3.373 -5.992 30 HG3 ARG 3 HG1 ARG 3 2.183 -2.264 -4.738 31 HD2 ARG 3 HD2 ARG 3 2.990 -2.362 -7.639 32 HD3 ARG 3 HD1 ARG 3 2.353 -1.000 -6.723 33 HE ARG 3 HE ARG 3 5.109 -1.818 -6.875 34 HH11 ARG 3 HH21 ARG 3 2.670 -0.313 -4.936 35 HH12 ARG 3 HH22 ARG 3 3.792 0.623 -4.006 36 HH21 ARG 3 HH11 ARG 3 6.586 -0.599 -5.657 37 HH22 ARG 3 HH12 ARG 3 6.010 0.460 -4.415 38 H ARG 4 HN ARG 4 6.371 -4.229 -5.558 39 HA ARG 4 HA ARG 4 7.541 -2.126 -6.574 40 HB2 ARG 4 HB2 ARG 4 8.831 -3.806 -5.397 41 HB3 ARG 4 HB1 ARG 4 8.753 -4.886 -6.789 42 HG2 ARG 4 HG2 ARG 4 10.107 -3.446 -8.114 43 HG3 ARG 4 HG1 ARG 4 9.923 -2.107 -6.980 44 HD2 ARG 4 HD2 ARG 4 12.141 -3.184 -6.759 45 HD3 ARG 4 HD1 ARG 4 11.193 -3.338 -5.282 46 HE ARG 4 HE ARG 4 10.816 -5.594 -7.002 47 HH11 ARG 4 HH21 ARG 4 12.977 -4.090 -4.757 48 HH12 ARG 4 HH22 ARG 4 13.727 -5.573 -4.273 49 HH21 ARG 4 HH11 ARG 4 11.798 -7.543 -6.374 50 HH22 ARG 4 HH12 ARG 4 13.060 -7.529 -5.189 51 H GLN 5 HN GLN 5 8.015 -1.142 -8.460 52 HA GLN 5 HA GLN 5 7.282 -2.524 -10.945 53 HB2 GLN 5 HB2 GLN 5 7.999 0.391 -10.574 54 HB3 GLN 5 HB1 GLN 5 7.186 -0.348 -11.955 55 HG2 GLN 5 HG2 GLN 5 5.671 -1.077 -9.687 56 HG3 GLN 5 HG1 GLN 5 6.038 0.635 -9.492 57 HE21 GLN 5 HE21 GLN 5 4.630 -1.711 -11.813 58 HE22 GLN 5 HE22 GLN 5 3.674 -0.565 -12.621 59 H ARG 6 HN ARG 6 8.912 -0.627 -12.496 60 HA ARG 6 HA ARG 6 10.939 -1.836 -13.551 61 HB2 ARG 6 HB2 ARG 6 11.178 0.935 -12.381 62 HB3 ARG 6 HB1 ARG 6 12.300 0.255 -13.560 63 HG2 ARG 6 HG2 ARG 6 9.416 0.045 -14.232 64 HG3 ARG 6 HG1 ARG 6 10.106 1.668 -14.270 65 HD2 ARG 6 HD2 ARG 6 11.692 1.084 -15.914 66 HD3 ARG 6 HD1 ARG 6 11.502 -0.640 -15.612 67 HE ARG 6 HE ARG 6 9.939 0.941 -17.405 68 HH11 ARG 6 HH21 ARG 6 9.821 -1.675 -15.144 69 HH12 ARG 6 HH22 ARG 6 8.474 -2.454 -15.905 70 HH21 ARG 6 HH11 ARG 6 8.170 -0.073 -18.407 71 HH22 ARG 6 HH12 ARG 6 7.539 -1.547 -17.752 72 HA PRO 7 HA PRO 7 13.312 -2.917 -9.765 73 HB2 PRO 7 HB2 PRO 7 13.703 -5.540 -10.309 74 HB3 PRO 7 HB1 PRO 7 12.187 -4.933 -9.616 75 HG2 PRO 7 HG2 PRO 7 12.785 -5.807 -12.377 76 HG3 PRO 7 HG1 PRO 7 11.275 -5.903 -11.459 77 HD2 PRO 7 HD2 PRO 7 11.918 -3.963 -13.412 78 HD3 PRO 7 HD1 PRO 7 10.551 -3.901 -12.281 79 H ARG 8 HN ARG 8 14.014 -2.432 -12.898 80 HA ARG 8 HA ARG 8 16.138 -3.508 -13.952 81 HB2 ARG 8 HB2 ARG 8 15.975 -0.572 -13.276 82 HB3 ARG 8 HB1 ARG 8 17.111 -1.263 -14.434 83 HG2 ARG 8 HG2 ARG 8 15.395 -1.925 -15.911 84 HG3 ARG 8 HG1 ARG 8 14.152 -1.787 -14.667 85 HD2 ARG 8 HD2 ARG 8 14.015 0.109 -16.224 86 HD3 ARG 8 HD1 ARG 8 14.477 0.661 -14.616 87 HE ARG 8 HE ARG 8 16.873 0.271 -15.851 88 HH11 ARG 8 HH21 ARG 8 13.959 1.952 -16.659 89 HH12 ARG 8 HH22 ARG 8 14.758 3.170 -17.596 90 HH21 ARG 8 HH11 ARG 8 17.928 1.864 -17.079 91 HH22 ARG 8 HH12 ARG 8 17.005 3.121 -17.834 92 H LEU 9 HN LEU 9 16.450 -1.513 -11.041 93 HA LEU 9 HA LEU 9 19.237 -2.364 -10.738 94 HB2 LEU 9 HB2 LEU 9 18.252 0.052 -10.452 95 HB3 LEU 9 HB1 LEU 9 17.832 -0.527 -8.840 96 HG LEU 9 HG LEU 9 20.606 -0.588 -10.068 97 HD11 LEU 9 HD11 LEU 9 19.225 1.223 -8.096 98 HD12 LEU 9 HD12 LEU 9 20.204 1.659 -9.496 99 HD13 LEU 9 HD13 LEU 9 20.976 1.011 -8.049 100 HD21 LEU 9 HD21 LEU 9 19.443 -1.580 -7.469 101 HD22 LEU 9 HD22 LEU 9 21.140 -1.113 -7.572 102 HD23 LEU 9 HD23 LEU 9 20.523 -2.418 -8.584 103 H SER 10 HN SER 10 16.561 -1.885 -8.458 104 HA SER 10 HA SER 10 15.542 -3.632 -7.155 105 HB2 SER 10 HB2 SER 10 18.282 -4.877 -6.899 106 HB3 SER 10 HB1 SER 10 16.741 -5.534 -6.367 107 HG SER 10 HG SER 10 16.364 -5.039 -8.865 108 H HIS 11 HN HIS 11 18.943 -3.037 -6.244 109 HA HIS 11 HA HIS 11 19.858 -1.889 -4.477 110 HB2 HIS 11 HB2 HIS 11 17.963 -0.223 -5.202 111 HB3 HIS 11 HB1 HIS 11 17.182 -0.776 -3.720 112 HD2 HIS 11 HD2 HIS 11 18.969 2.228 -4.306 113 HE1 HIS 11 HE1 HIS 11 21.070 0.753 -0.956 114 HE2 HIS 11 HE2 HIS 11 20.628 2.810 -2.375 115 H LYS 12 HN LYS 12 19.085 -4.514 -4.157 116 HA LYS 12 HA LYS 12 19.348 -5.878 -2.227 117 HB2 LYS 12 HB2 LYS 12 19.239 -3.757 -0.771 118 HB3 LYS 12 HB1 LYS 12 17.503 -4.074 -0.686 119 HG2 LYS 12 HG2 LYS 12 18.088 -5.372 1.093 120 HG3 LYS 12 HG1 LYS 12 18.484 -6.554 -0.154 121 HD2 LYS 12 HD2 LYS 12 20.447 -6.492 1.128 122 HD3 LYS 12 HD1 LYS 12 20.815 -5.378 -0.189 123 HE2 LYS 12 HE2 LYS 12 21.383 -3.993 1.550 124 HE3 LYS 12 HE1 LYS 12 19.652 -3.654 1.536 125 HZ1 LYS 12 HZ1 LYS 12 19.593 -5.744 3.078 126 HZ2 LYS 12 HZ2 LYS 12 19.962 -4.210 3.710 127 HZ3 LYS 12 HZ3 LYS 12 21.207 -5.317 3.383 128 H GLY 13 HN GLY 13 18.003 -7.592 -1.666 129 HA2 GLY 13 HA2 GLY 13 15.153 -7.375 -2.345 130 HA3 GLY 13 HA1 GLY 13 16.116 -8.609 -3.153 131 HA PRO 14 HA PRO 14 16.193 -9.494 1.739 132 HB2 PRO 14 HB2 PRO 14 13.493 -8.279 2.168 133 HB3 PRO 14 HB1 PRO 14 14.882 -8.357 3.269 134 HG2 PRO 14 HG2 PRO 14 14.254 -6.112 1.987 135 HG3 PRO 14 HG1 PRO 14 15.939 -6.576 2.280 136 HD2 PRO 14 HD2 PRO 14 14.393 -6.624 -0.265 137 HD3 PRO 14 HD1 PRO 14 16.140 -6.412 -0.007 138 H MET 15 HN MET 15 12.810 -9.247 0.598 139 HA MET 15 HA MET 15 12.501 -12.130 1.011 140 HB2 MET 15 HB2 MET 15 10.800 -9.917 1.384 141 HB3 MET 15 HB1 MET 15 10.120 -10.831 0.037 142 HG2 MET 15 HG2 MET 15 10.313 -12.911 1.425 143 HG3 MET 15 HG1 MET 15 10.823 -11.908 2.782 144 HE1 MET 15 HE1 MET 15 8.973 -12.477 4.433 145 HE2 MET 15 HE2 MET 15 7.749 -11.212 4.506 146 HE3 MET 15 HE3 MET 15 9.446 -10.775 4.317 147 HA PRO 16 HA PRO 16 11.314 -11.523 -3.654 148 HB2 PRO 16 HB2 PRO 16 12.876 -9.163 -4.447 149 HB3 PRO 16 HB1 PRO 16 11.163 -9.521 -4.730 150 HG2 PRO 16 HG2 PRO 16 11.997 -7.612 -3.019 151 HG3 PRO 16 HG1 PRO 16 10.497 -8.527 -2.792 152 HD2 PRO 16 HD2 PRO 16 13.133 -8.857 -1.403 153 HD3 PRO 16 HD1 PRO 16 11.486 -9.029 -0.757 154 H PHE 17 HN PHE 17 14.214 -11.409 -2.013 155 HA PHE 17 HA PHE 17 16.278 -12.350 -2.370 156 HB2 PHE 17 HB2 PHE 17 14.475 -13.964 -3.750 157 HB3 PHE 17 HB1 PHE 17 15.739 -13.621 -4.931 158 HD1 PHE 17 HD2 PHE 17 18.219 -13.705 -3.920 159 HD2 PHE 17 HD1 PHE 17 14.813 -15.764 -2.301 160 HE1 PHE 17 HE2 PHE 17 19.730 -15.310 -2.782 161 HE2 PHE 17 HE1 PHE 17 16.324 -17.368 -1.163 162 HZ PHE 17 HZ PHE 17 18.782 -17.140 -1.403 Start of MODEL 8 1 H1 LYS 1 HT1 LYS 1 14.711 -30.953 -10.399 2 H2 LYS 1 HT2 LYS 1 15.664 -30.149 -11.554 3 H3 LYS 1 HT3 LYS 1 14.004 -30.386 -11.833 4 HA LYS 1 HA LYS 1 14.856 -28.088 -11.029 5 HB2 LYS 1 HB2 LYS 1 12.424 -29.374 -11.047 6 HB3 LYS 1 HB1 LYS 1 12.581 -28.913 -9.352 7 HG2 LYS 1 HG2 LYS 1 13.061 -26.584 -10.035 8 HG3 LYS 1 HG1 LYS 1 12.870 -27.048 -11.725 9 HD2 LYS 1 HD2 LYS 1 10.599 -27.940 -10.160 10 HD3 LYS 1 HD1 LYS 1 10.838 -26.202 -9.975 11 HE2 LYS 1 HE2 LYS 1 10.802 -25.880 -12.377 12 HE3 LYS 1 HE1 LYS 1 10.764 -27.622 -12.652 13 HZ1 LYS 1 HZ1 LYS 1 8.622 -27.748 -11.621 14 HZ2 LYS 1 HZ2 LYS 1 8.565 -26.555 -12.829 15 HZ3 LYS 1 HZ3 LYS 1 8.669 -26.107 -11.193 16 H PHE 2 HN PHE 2 16.126 -30.506 -9.479 17 HA PHE 2 HA PHE 2 17.068 -30.894 -7.415 18 HB2 PHE 2 HB2 PHE 2 18.520 -29.120 -7.796 19 HB3 PHE 2 HB1 PHE 2 17.221 -27.928 -7.806 20 HD1 PHE 2 HD1 PHE 2 18.149 -30.621 -5.362 21 HD2 PHE 2 HD2 PHE 2 17.564 -26.421 -6.050 22 HE1 PHE 2 HE1 PHE 2 18.541 -30.174 -2.957 23 HE2 PHE 2 HE2 PHE 2 17.957 -25.973 -3.642 24 HZ PHE 2 HZ PHE 2 18.445 -27.850 -2.096 25 H ARG 3 HN ARG 3 15.352 -31.839 -6.328 26 HA ARG 3 HA ARG 3 13.058 -31.020 -5.293 27 HB2 ARG 3 HB2 ARG 3 15.124 -32.418 -3.584 28 HB3 ARG 3 HB1 ARG 3 13.373 -32.477 -3.381 29 HG2 ARG 3 HG2 ARG 3 13.717 -33.191 -6.036 30 HG3 ARG 3 HG1 ARG 3 15.080 -33.972 -5.232 31 HD2 ARG 3 HD2 ARG 3 13.288 -35.539 -5.110 32 HD3 ARG 3 HD1 ARG 3 13.397 -34.819 -3.507 33 HE ARG 3 HE ARG 3 11.571 -33.310 -5.024 34 HH11 ARG 3 HH21 ARG 3 11.970 -36.466 -3.664 35 HH12 ARG 3 HH22 ARG 3 10.274 -36.738 -3.446 36 HH21 ARG 3 HH11 ARG 3 9.344 -33.659 -4.741 37 HH22 ARG 3 HH12 ARG 3 8.787 -35.149 -4.055 38 H ARG 4 HN ARG 4 12.897 -28.802 -4.900 39 HA ARG 4 HA ARG 4 14.500 -27.665 -2.721 40 HB2 ARG 4 HB2 ARG 4 14.192 -26.407 -4.873 41 HB3 ARG 4 HB1 ARG 4 12.473 -26.287 -4.496 42 HG2 ARG 4 HG2 ARG 4 12.916 -25.024 -2.497 43 HG3 ARG 4 HG1 ARG 4 14.649 -25.326 -2.622 44 HD2 ARG 4 HD2 ARG 4 14.112 -23.064 -3.418 45 HD3 ARG 4 HD1 ARG 4 14.719 -24.059 -4.738 46 HE ARG 4 HE ARG 4 12.056 -24.398 -4.977 47 HH11 ARG 4 HH21 ARG 4 14.042 -21.604 -4.502 48 HH12 ARG 4 HH22 ARG 4 12.978 -20.533 -5.352 49 HH21 ARG 4 HH11 ARG 4 10.657 -23.000 -6.092 50 HH22 ARG 4 HH12 ARG 4 11.061 -21.323 -6.252 51 H GLN 5 HN GLN 5 13.708 -27.267 -0.744 52 HA GLN 5 HA GLN 5 10.931 -28.050 -0.208 53 HB2 GLN 5 HB2 GLN 5 13.452 -28.051 1.310 54 HB3 GLN 5 HB1 GLN 5 12.044 -27.528 2.236 55 HG2 GLN 5 HG2 GLN 5 10.839 -29.557 1.641 56 HG3 GLN 5 HG1 GLN 5 12.154 -30.066 0.583 57 HE21 GLN 5 HE21 GLN 5 14.401 -29.517 2.197 58 HE22 GLN 5 HE22 GLN 5 14.339 -30.487 3.588 59 H ARG 6 HN ARG 6 13.009 -25.683 1.387 60 HA ARG 6 HA ARG 6 12.401 -23.238 0.827 61 HB2 ARG 6 HB2 ARG 6 9.810 -24.414 1.810 62 HB3 ARG 6 HB1 ARG 6 10.205 -22.759 2.224 63 HG2 ARG 6 HG2 ARG 6 10.627 -23.447 -0.628 64 HG3 ARG 6 HG1 ARG 6 8.951 -23.460 -0.089 65 HD2 ARG 6 HD2 ARG 6 10.720 -21.143 0.644 66 HD3 ARG 6 HD1 ARG 6 10.024 -21.230 -0.964 67 HE ARG 6 HE ARG 6 7.844 -21.070 -0.011 68 HH11 ARG 6 HH21 ARG 6 10.413 -20.829 2.298 69 HH12 ARG 6 HH22 ARG 6 9.411 -20.153 3.534 70 HH21 ARG 6 HH11 ARG 6 6.532 -20.196 1.606 71 HH22 ARG 6 HH12 ARG 6 7.217 -19.795 3.147 72 HA PRO 7 HA PRO 7 13.922 -23.874 5.123 73 HB2 PRO 7 HB2 PRO 7 16.528 -23.244 4.685 74 HB3 PRO 7 HB1 PRO 7 15.878 -24.872 4.410 75 HG2 PRO 7 HG2 PRO 7 16.601 -22.772 2.459 76 HG3 PRO 7 HG1 PRO 7 16.657 -24.533 2.302 77 HD2 PRO 7 HD2 PRO 7 14.650 -22.844 1.271 78 HD3 PRO 7 HD1 PRO 7 14.554 -24.612 1.416 79 H ARG 8 HN ARG 8 12.884 -21.470 3.472 80 HA ARG 8 HA ARG 8 14.382 -19.289 4.750 81 HB2 ARG 8 HB2 ARG 8 12.119 -19.120 2.748 82 HB3 ARG 8 HB1 ARG 8 13.193 -17.813 3.248 83 HG2 ARG 8 HG2 ARG 8 15.081 -19.484 2.447 84 HG3 ARG 8 HG1 ARG 8 13.769 -20.170 1.488 85 HD2 ARG 8 HD2 ARG 8 14.759 -17.309 1.447 86 HD3 ARG 8 HD1 ARG 8 14.864 -18.488 0.143 87 HE ARG 8 HE ARG 8 12.190 -18.331 0.596 88 HH11 ARG 8 HH21 ARG 8 14.698 -15.995 0.118 89 HH12 ARG 8 HH22 ARG 8 13.659 -14.831 -0.634 90 HH21 ARG 8 HH11 ARG 8 10.823 -16.810 -0.392 91 HH22 ARG 8 HH12 ARG 8 11.466 -15.293 -0.923 92 H LEU 9 HN LEU 9 13.266 -20.522 6.725 93 HA LEU 9 HA LEU 9 10.807 -20.557 7.634 94 HB2 LEU 9 HB2 LEU 9 13.197 -19.306 8.957 95 HB3 LEU 9 HB1 LEU 9 11.646 -19.407 9.792 96 HG LEU 9 HG LEU 9 12.588 -21.886 8.447 97 HD11 LEU 9 HD11 LEU 9 14.671 -21.102 9.459 98 HD12 LEU 9 HD12 LEU 9 14.028 -22.444 10.406 99 HD13 LEU 9 HD13 LEU 9 13.842 -20.788 10.982 100 HD21 LEU 9 HD21 LEU 9 11.475 -22.924 10.295 101 HD22 LEU 9 HD22 LEU 9 10.457 -21.562 9.827 102 HD23 LEU 9 HD23 LEU 9 11.505 -21.435 11.239 103 H SER 10 HN SER 10 12.550 -17.462 7.329 104 HA SER 10 HA SER 10 10.032 -16.013 7.761 105 HB2 SER 10 HB2 SER 10 11.505 -14.010 7.871 106 HB3 SER 10 HB1 SER 10 11.929 -15.235 9.063 107 HG SER 10 HG SER 10 13.793 -14.555 8.023 108 H HIS 11 HN HIS 11 9.531 -14.190 6.322 109 HA HIS 11 HA HIS 11 10.698 -14.221 3.660 110 HB2 HIS 11 HB2 HIS 11 9.104 -16.012 3.395 111 HB3 HIS 11 HB1 HIS 11 7.831 -15.054 4.154 112 HD2 HIS 11 HD2 HIS 11 10.226 -14.025 1.128 113 HE1 HIS 11 HE1 HIS 11 6.205 -13.369 0.020 114 HE2 HIS 11 HE2 HIS 11 8.620 -13.141 -0.732 115 H LYS 12 HN LYS 12 9.216 -12.695 6.221 116 HA LYS 12 HA LYS 12 8.230 -10.445 4.603 117 HB2 LYS 12 HB2 LYS 12 7.903 -11.152 7.524 118 HB3 LYS 12 HB1 LYS 12 7.349 -9.631 6.824 119 HG2 LYS 12 HG2 LYS 12 5.687 -10.651 5.571 120 HG3 LYS 12 HG1 LYS 12 6.551 -12.187 5.485 121 HD2 LYS 12 HD2 LYS 12 4.552 -12.294 6.977 122 HD3 LYS 12 HD1 LYS 12 6.056 -12.642 7.831 123 HE2 LYS 12 HE2 LYS 12 4.391 -10.997 8.944 124 HE3 LYS 12 HE1 LYS 12 6.090 -10.529 8.880 125 HZ1 LYS 12 HZ1 LYS 12 4.127 -8.963 8.043 126 HZ2 LYS 12 HZ2 LYS 12 4.455 -9.784 6.592 127 HZ3 LYS 12 HZ3 LYS 12 5.686 -8.917 7.378 128 H GLY 13 HN GLY 13 10.128 -9.430 3.983 129 HA2 GLY 13 HA2 GLY 13 11.234 -7.353 5.040 130 HA3 GLY 13 HA1 GLY 13 11.954 -8.542 6.122 131 HA PRO 14 HA PRO 14 15.188 -9.830 3.434 132 HB2 PRO 14 HB2 PRO 14 13.678 -12.195 2.412 133 HB3 PRO 14 HB1 PRO 14 15.298 -12.114 3.126 134 HG2 PRO 14 HG2 PRO 14 13.214 -13.047 4.498 135 HG3 PRO 14 HG1 PRO 14 14.499 -12.107 5.275 136 HD2 PRO 14 HD2 PRO 14 11.714 -11.285 4.597 137 HD3 PRO 14 HD1 PRO 14 12.768 -10.729 5.916 138 H MET 15 HN MET 15 15.648 -10.631 1.038 139 HA MET 15 HA MET 15 14.079 -8.888 -0.720 140 HB2 MET 15 HB2 MET 15 16.706 -8.976 -0.406 141 HB3 MET 15 HB1 MET 15 16.567 -10.253 -1.614 142 HG2 MET 15 HG2 MET 15 15.024 -8.525 -2.856 143 HG3 MET 15 HG1 MET 15 15.863 -7.344 -1.850 144 HE1 MET 15 HE1 MET 15 15.737 -7.027 -4.551 145 HE2 MET 15 HE2 MET 15 17.181 -7.271 -5.529 146 HE3 MET 15 HE3 MET 15 17.216 -6.123 -4.194 147 HA PRO 16 HA PRO 16 12.354 -12.929 -2.105 148 HB2 PRO 16 HB2 PRO 16 10.734 -11.335 -3.952 149 HB3 PRO 16 HB1 PRO 16 10.219 -12.437 -2.668 150 HG2 PRO 16 HG2 PRO 16 9.976 -9.732 -2.553 151 HG3 PRO 16 HG1 PRO 16 10.078 -10.790 -1.138 152 HD2 PRO 16 HD2 PRO 16 12.132 -8.970 -2.272 153 HD3 PRO 16 HD1 PRO 16 11.910 -9.549 -0.609 154 H PHE 17 HN PHE 17 14.718 -11.400 -3.301 155 HA PHE 17 HA PHE 17 15.629 -11.001 -5.488 156 HB2 PHE 17 HB2 PHE 17 16.898 -13.020 -5.913 157 HB3 PHE 17 HB1 PHE 17 16.773 -12.772 -4.173 158 HD1 PHE 17 HD1 PHE 17 14.727 -13.927 -2.991 159 HD2 PHE 17 HD2 PHE 17 16.290 -15.094 -6.819 160 HE1 PHE 17 HE1 PHE 17 13.663 -16.152 -2.747 161 HE2 PHE 17 HE2 PHE 17 15.227 -17.320 -6.574 162 HZ PHE 17 HZ PHE 17 13.913 -17.851 -4.538 Start of MODEL 9 1 H1 LYS 1 HT1 LYS 1 16.688 6.424 -12.932 2 H2 LYS 1 HT2 LYS 1 17.706 7.153 -11.784 3 H3 LYS 1 HT3 LYS 1 16.335 6.286 -11.279 4 HA LYS 1 HA LYS 1 17.652 4.534 -11.023 5 HB2 LYS 1 HB2 LYS 1 17.419 4.864 -13.990 6 HB3 LYS 1 HB1 LYS 1 18.494 3.613 -13.364 7 HG2 LYS 1 HG2 LYS 1 16.187 2.762 -13.766 8 HG3 LYS 1 HG1 LYS 1 16.662 2.637 -12.073 9 HD2 LYS 1 HD2 LYS 1 15.256 4.365 -11.407 10 HD3 LYS 1 HD1 LYS 1 15.260 5.119 -13.001 11 HE2 LYS 1 HE2 LYS 1 14.007 2.413 -12.515 12 HE3 LYS 1 HE1 LYS 1 13.101 3.913 -12.317 13 HZ1 LYS 1 HZ1 LYS 1 14.432 4.119 -14.729 14 HZ2 LYS 1 HZ2 LYS 1 12.765 3.892 -14.490 15 HZ3 LYS 1 HZ3 LYS 1 13.787 2.551 -14.699 16 H PHE 2 HN PHE 2 19.857 3.611 -11.221 17 HA PHE 2 HA PHE 2 21.925 5.528 -12.037 18 HB2 PHE 2 HB2 PHE 2 22.925 5.719 -9.966 19 HB3 PHE 2 HB1 PHE 2 21.231 5.634 -9.486 20 HD1 PHE 2 HD2 PHE 2 20.274 3.203 -9.118 21 HD2 PHE 2 HD1 PHE 2 24.447 4.216 -9.013 22 HE1 PHE 2 HE2 PHE 2 20.740 1.149 -7.809 23 HE2 PHE 2 HE1 PHE 2 24.913 2.163 -7.703 24 HZ PHE 2 HZ PHE 2 23.059 0.630 -7.101 25 H ARG 3 HN ARG 3 24.148 4.292 -11.225 26 HA ARG 3 HA ARG 3 24.922 2.488 -13.000 27 HB2 ARG 3 HB2 ARG 3 25.529 2.214 -10.048 28 HB3 ARG 3 HB1 ARG 3 26.480 1.528 -11.366 29 HG2 ARG 3 HG2 ARG 3 26.926 3.778 -12.243 30 HG3 ARG 3 HG1 ARG 3 25.940 4.485 -10.963 31 HD2 ARG 3 HD2 ARG 3 27.877 2.706 -9.798 32 HD3 ARG 3 HD1 ARG 3 28.698 3.845 -10.861 33 HE ARG 3 HE ARG 3 26.771 5.085 -9.094 34 HH11 ARG 3 HH21 ARG 3 30.011 3.942 -9.513 35 HH12 ARG 3 HH22 ARG 3 30.683 4.989 -8.308 36 HH21 ARG 3 HH11 ARG 3 27.645 6.459 -7.511 37 HH22 ARG 3 HH12 ARG 3 29.344 6.414 -7.174 38 H ARG 4 HN ARG 4 24.038 1.144 -9.857 39 HA ARG 4 HA ARG 4 22.283 -0.458 -9.460 40 HB2 ARG 4 HB2 ARG 4 21.655 -0.520 -11.910 41 HB3 ARG 4 HB1 ARG 4 22.958 -1.695 -12.131 42 HG2 ARG 4 HG2 ARG 4 21.428 -3.258 -11.563 43 HG3 ARG 4 HG1 ARG 4 21.605 -2.658 -9.913 44 HD2 ARG 4 HD2 ARG 4 19.832 -0.920 -10.492 45 HD3 ARG 4 HD1 ARG 4 19.543 -1.838 -11.967 46 HE ARG 4 HE ARG 4 19.426 -3.493 -9.620 47 HH11 ARG 4 HH21 ARG 4 17.731 -1.207 -11.590 48 HH12 ARG 4 HH22 ARG 4 16.158 -1.775 -11.139 49 HH21 ARG 4 HH11 ARG 4 17.365 -4.242 -9.023 50 HH22 ARG 4 HH12 ARG 4 15.951 -3.494 -9.686 51 H GLN 5 HN GLN 5 23.631 -1.133 -7.824 52 HA GLN 5 HA GLN 5 25.860 -2.921 -8.496 53 HB2 GLN 5 HB2 GLN 5 25.067 -1.909 -5.762 54 HB3 GLN 5 HB1 GLN 5 26.617 -2.593 -6.254 55 HG2 GLN 5 HG2 GLN 5 26.211 -0.494 -8.043 56 HG3 GLN 5 HG1 GLN 5 25.647 0.146 -6.500 57 HE21 GLN 5 HE21 GLN 5 28.458 -0.548 -8.354 58 HE22 GLN 5 HE22 GLN 5 29.600 -0.298 -7.124 59 H ARG 6 HN ARG 6 26.126 -4.735 -6.744 60 HA ARG 6 HA ARG 6 23.615 -6.266 -6.777 61 HB2 ARG 6 HB2 ARG 6 26.488 -6.936 -6.957 62 HB3 ARG 6 HB1 ARG 6 25.520 -8.045 -5.988 63 HG2 ARG 6 HG2 ARG 6 23.941 -8.315 -7.865 64 HG3 ARG 6 HG1 ARG 6 24.903 -7.199 -8.836 65 HD2 ARG 6 HD2 ARG 6 26.878 -8.792 -8.359 66 HD3 ARG 6 HD1 ARG 6 25.655 -9.948 -7.847 67 HE ARG 6 HE ARG 6 24.989 -8.906 -10.405 68 HH11 ARG 6 HH21 ARG 6 27.214 -10.982 -8.758 69 HH12 ARG 6 HH22 ARG 6 27.493 -12.003 -10.128 70 HH21 ARG 6 HH11 ARG 6 25.350 -10.242 -12.210 71 HH22 ARG 6 HH12 ARG 6 26.437 -11.584 -12.083 72 HA PRO 7 HA PRO 7 23.254 -6.027 -2.374 73 HB2 PRO 7 HB2 PRO 7 22.206 -8.473 -1.744 74 HB3 PRO 7 HB1 PRO 7 21.272 -7.195 -2.547 75 HG2 PRO 7 HG2 PRO 7 22.569 -9.607 -3.710 76 HG3 PRO 7 HG1 PRO 7 21.011 -8.861 -4.102 77 HD2 PRO 7 HD2 PRO 7 23.259 -8.513 -5.630 78 HD3 PRO 7 HD1 PRO 7 21.956 -7.310 -5.524 79 H ARG 8 HN ARG 8 23.649 -7.518 -0.337 80 HA ARG 8 HA ARG 8 24.995 -9.170 0.759 81 HB2 ARG 8 HB2 ARG 8 27.145 -8.560 -1.289 82 HB3 ARG 8 HB1 ARG 8 27.235 -9.718 0.025 83 HG2 ARG 8 HG2 ARG 8 24.848 -10.202 -1.540 84 HG3 ARG 8 HG1 ARG 8 26.281 -10.229 -2.570 85 HD2 ARG 8 HD2 ARG 8 27.353 -11.843 -1.081 86 HD3 ARG 8 HD1 ARG 8 25.975 -11.779 0.015 87 HE ARG 8 HE ARG 8 26.093 -13.151 -2.554 88 HH11 ARG 8 HH21 ARG 8 24.180 -11.886 0.038 89 HH12 ARG 8 HH22 ARG 8 22.795 -12.859 -0.327 90 HH21 ARG 8 HH11 ARG 8 24.274 -14.420 -3.046 91 HH22 ARG 8 HH12 ARG 8 22.848 -14.292 -2.073 92 H LEU 9 HN LEU 9 26.038 -6.092 -0.550 93 HA LEU 9 HA LEU 9 28.041 -5.093 0.816 94 HB2 LEU 9 HB2 LEU 9 25.443 -3.971 0.076 95 HB3 LEU 9 HB1 LEU 9 26.223 -3.115 1.407 96 HG LEU 9 HG LEU 9 28.273 -2.876 0.082 97 HD11 LEU 9 HD11 LEU 9 26.865 -4.832 -1.608 98 HD12 LEU 9 HD12 LEU 9 28.594 -4.519 -1.452 99 HD13 LEU 9 HD13 LEU 9 27.607 -3.513 -2.513 100 HD21 LEU 9 HD21 LEU 9 26.438 -1.186 -0.131 101 HD22 LEU 9 HD22 LEU 9 25.836 -2.066 -1.535 102 HD23 LEU 9 HD23 LEU 9 27.427 -1.307 -1.585 103 H SER 10 HN SER 10 24.897 -4.656 2.426 104 HA SER 10 HA SER 10 26.264 -4.843 5.020 105 HB2 SER 10 HB2 SER 10 24.702 -2.904 4.365 106 HB3 SER 10 HB1 SER 10 23.388 -4.057 4.581 107 HG SER 10 HG SER 10 25.120 -4.215 6.630 108 H HIS 11 HN HIS 11 23.446 -5.366 6.117 109 HA HIS 11 HA HIS 11 23.661 -8.293 5.994 110 HB2 HIS 11 HB2 HIS 11 22.479 -6.344 7.941 111 HB3 HIS 11 HB1 HIS 11 21.896 -8.009 7.913 112 HD2 HIS 11 HD2 HIS 11 25.704 -7.396 7.235 113 HE1 HIS 11 HE1 HIS 11 25.330 -9.076 11.090 114 HE2 HIS 11 HE2 HIS 11 26.978 -8.401 9.281 115 H LYS 12 HN LYS 12 21.556 -5.636 5.203 116 HA LYS 12 HA LYS 12 19.061 -6.277 4.929 117 HB2 LYS 12 HB2 LYS 12 20.746 -5.535 2.532 118 HB3 LYS 12 HB1 LYS 12 18.989 -5.404 2.613 119 HG2 LYS 12 HG2 LYS 12 19.256 -3.919 4.622 120 HG3 LYS 12 HG1 LYS 12 20.999 -3.948 4.352 121 HD2 LYS 12 HD2 LYS 12 19.800 -3.341 1.853 122 HD3 LYS 12 HD1 LYS 12 19.013 -2.317 3.056 123 HE2 LYS 12 HE2 LYS 12 22.009 -2.593 2.678 124 HE3 LYS 12 HE1 LYS 12 21.033 -1.225 2.144 125 HZ1 LYS 12 HZ1 LYS 12 22.248 -1.256 4.472 126 HZ2 LYS 12 HZ2 LYS 12 20.806 -2.021 4.943 127 HZ3 LYS 12 HZ3 LYS 12 20.763 -0.472 4.246 128 H GLY 13 HN GLY 13 17.772 -7.914 4.354 129 HA2 GLY 13 HA2 GLY 13 18.710 -9.845 2.334 130 HA3 GLY 13 HA1 GLY 13 18.165 -10.434 3.901 131 HA PRO 14 HA PRO 14 14.359 -8.182 1.654 132 HB2 PRO 14 HB2 PRO 14 15.323 -8.829 -1.099 133 HB3 PRO 14 HB1 PRO 14 14.415 -7.418 -0.524 134 HG2 PRO 14 HG2 PRO 14 17.016 -7.274 -1.086 135 HG3 PRO 14 HG1 PRO 14 16.293 -6.353 0.243 136 HD2 PRO 14 HD2 PRO 14 18.038 -8.766 0.360 137 HD3 PRO 14 HD1 PRO 14 17.857 -7.444 1.534 138 H MET 15 HN MET 15 12.563 -9.316 0.482 139 HA MET 15 HA MET 15 12.835 -12.209 0.845 140 HB2 MET 15 HB2 MET 15 10.780 -10.350 1.379 141 HB3 MET 15 HB1 MET 15 10.186 -11.389 0.082 142 HG2 MET 15 HG2 MET 15 11.392 -12.367 2.689 143 HG3 MET 15 HG1 MET 15 9.669 -12.337 2.313 144 HE1 MET 15 HE1 MET 15 8.898 -15.206 0.233 145 HE2 MET 15 HE2 MET 15 8.531 -13.512 0.552 146 HE3 MET 15 HE3 MET 15 8.654 -14.647 1.894 147 HA PRO 16 HA PRO 16 11.072 -11.685 -3.699 148 HB2 PRO 16 HB2 PRO 16 12.479 -9.181 -4.446 149 HB3 PRO 16 HB1 PRO 16 10.824 -9.699 -4.814 150 HG2 PRO 16 HG2 PRO 16 11.339 -7.783 -3.026 151 HG3 PRO 16 HG1 PRO 16 9.992 -8.917 -2.831 152 HD2 PRO 16 HD2 PRO 16 12.635 -8.872 -1.428 153 HD3 PRO 16 HD1 PRO 16 11.036 -9.340 -0.807 154 H PHE 17 HN PHE 17 14.261 -10.424 -2.806 155 HA PHE 17 HA PHE 17 15.493 -12.394 -4.633 156 HB2 PHE 17 HB2 PHE 17 15.560 -9.920 -5.406 157 HB3 PHE 17 HB1 PHE 17 16.743 -9.709 -4.117 158 HD1 PHE 17 HD1 PHE 17 18.915 -10.842 -4.191 159 HD2 PHE 17 HD2 PHE 17 16.047 -11.307 -7.354 160 HE1 PHE 17 HE1 PHE 17 20.675 -11.813 -5.644 161 HE2 PHE 17 HE2 PHE 17 17.806 -12.278 -8.807 162 HZ PHE 17 HZ PHE 17 20.121 -12.532 -7.952 Start of MODEL 10 1 H1 LYS 1 HT1 LYS 1 -0.636 -19.902 31.717 2 H2 LYS 1 HT2 LYS 1 -0.963 -19.760 30.055 3 H3 LYS 1 HT3 LYS 1 0.173 -18.732 30.791 4 HA LYS 1 HA LYS 1 1.068 -21.254 31.375 5 HB2 LYS 1 HB2 LYS 1 -0.490 -21.208 28.904 6 HB3 LYS 1 HB1 LYS 1 1.181 -21.699 28.629 7 HG2 LYS 1 HG2 LYS 1 -0.251 -23.646 29.158 8 HG3 LYS 1 HG1 LYS 1 0.985 -23.402 30.394 9 HD2 LYS 1 HD2 LYS 1 -0.557 -22.997 31.994 10 HD3 LYS 1 HD1 LYS 1 -1.453 -21.889 30.953 11 HE2 LYS 1 HE2 LYS 1 -2.703 -24.002 31.655 12 HE3 LYS 1 HE1 LYS 1 -2.654 -23.680 29.921 13 HZ1 LYS 1 HZ1 LYS 1 -0.396 -25.106 30.345 14 HZ2 LYS 1 HZ2 LYS 1 -1.861 -25.741 29.764 15 HZ3 LYS 1 HZ3 LYS 1 -1.486 -25.837 31.419 16 H PHE 2 HN PHE 2 1.135 -18.185 30.090 17 HA PHE 2 HA PHE 2 2.781 -16.829 29.199 18 HB2 PHE 2 HB2 PHE 2 3.629 -16.991 31.439 19 HB3 PHE 2 HB1 PHE 2 4.326 -18.580 31.120 20 HD1 PHE 2 HD1 PHE 2 4.496 -14.999 30.061 21 HD2 PHE 2 HD2 PHE 2 6.513 -18.786 30.264 22 HE1 PHE 2 HE1 PHE 2 6.589 -13.926 29.279 23 HE2 PHE 2 HE2 PHE 2 8.607 -17.712 29.483 24 HZ PHE 2 HZ PHE 2 8.646 -15.282 28.989 25 H ARG 3 HN ARG 3 2.625 -17.609 27.036 26 HA ARG 3 HA ARG 3 4.477 -19.714 26.210 27 HB2 ARG 3 HB2 ARG 3 2.024 -18.611 25.197 28 HB3 ARG 3 HB1 ARG 3 3.273 -18.502 23.956 29 HG2 ARG 3 HG2 ARG 3 3.798 -20.896 24.278 30 HG3 ARG 3 HG1 ARG 3 2.532 -21.005 25.501 31 HD2 ARG 3 HD2 ARG 3 0.828 -20.450 23.867 32 HD3 ARG 3 HD1 ARG 3 2.051 -20.140 22.639 33 HE ARG 3 HE ARG 3 1.028 -22.710 23.418 34 HH11 ARG 3 HH21 ARG 3 3.782 -20.974 22.246 35 HH12 ARG 3 HH22 ARG 3 4.479 -22.344 21.447 36 HH21 ARG 3 HH11 ARG 3 1.935 -24.512 22.373 37 HH22 ARG 3 HH12 ARG 3 3.433 -24.347 21.518 38 H ARG 4 HN ARG 4 4.654 -16.507 26.834 39 HA ARG 4 HA ARG 4 6.743 -15.332 26.624 40 HB2 ARG 4 HB2 ARG 4 7.672 -17.089 25.059 41 HB3 ARG 4 HB1 ARG 4 6.847 -16.236 23.747 42 HG2 ARG 4 HG2 ARG 4 8.729 -14.981 23.631 43 HG3 ARG 4 HG1 ARG 4 8.120 -14.187 25.084 44 HD2 ARG 4 HD2 ARG 4 10.451 -14.958 25.385 45 HD3 ARG 4 HD1 ARG 4 9.349 -15.771 26.494 46 HE ARG 4 HE ARG 4 9.798 -17.772 25.395 47 HH11 ARG 4 HH21 ARG 4 10.880 -15.053 23.547 48 HH12 ARG 4 HH22 ARG 4 11.718 -16.012 22.372 49 HH21 ARG 4 HH11 ARG 4 10.893 -19.034 23.857 50 HH22 ARG 4 HH12 ARG 4 11.727 -18.265 22.548 51 H GLN 5 HN GLN 5 6.765 -14.401 23.568 52 HA GLN 5 HA GLN 5 4.872 -12.212 24.068 53 HB2 GLN 5 HB2 GLN 5 7.172 -12.566 22.148 54 HB3 GLN 5 HB1 GLN 5 6.040 -11.219 22.027 55 HG2 GLN 5 HG2 GLN 5 7.394 -11.850 24.642 56 HG3 GLN 5 HG1 GLN 5 8.216 -10.883 23.417 57 HE21 GLN 5 HE21 GLN 5 7.953 -9.227 25.332 58 HE22 GLN 5 HE22 GLN 5 6.534 -8.296 25.316 59 H ARG 6 HN ARG 6 3.816 -11.348 21.979 60 HA ARG 6 HA ARG 6 2.473 -13.623 20.691 61 HB2 ARG 6 HB2 ARG 6 1.358 -11.001 20.095 62 HB3 ARG 6 HB1 ARG 6 0.582 -12.408 20.822 63 HG2 ARG 6 HG2 ARG 6 1.629 -11.823 23.003 64 HG3 ARG 6 HG1 ARG 6 2.312 -10.375 22.260 65 HD2 ARG 6 HD2 ARG 6 -0.437 -10.384 21.598 66 HD3 ARG 6 HD1 ARG 6 -0.341 -10.779 23.313 67 HE ARG 6 HE ARG 6 1.376 -8.640 22.951 68 HH11 ARG 6 HH21 ARG 6 -1.968 -9.352 22.414 69 HH12 ARG 6 HH22 ARG 6 -2.497 -7.721 22.661 70 HH21 ARG 6 HH11 ARG 6 0.690 -6.500 23.276 71 HH22 ARG 6 HH12 ARG 6 -0.992 -6.106 23.148 72 HA PRO 7 HA PRO 7 3.956 -12.866 16.606 73 HB2 PRO 7 HB2 PRO 7 1.381 -11.785 15.605 74 HB3 PRO 7 HB1 PRO 7 2.310 -13.187 15.046 75 HG2 PRO 7 HG2 PRO 7 0.039 -13.438 16.434 76 HG3 PRO 7 HG1 PRO 7 1.376 -14.589 16.579 77 HD2 PRO 7 HD2 PRO 7 0.505 -12.464 18.486 78 HD3 PRO 7 HD1 PRO 7 1.252 -14.043 18.813 79 H ARG 8 HN ARG 8 3.677 -11.119 14.684 80 HA ARG 8 HA ARG 8 3.493 -8.811 14.070 81 HB2 ARG 8 HB2 ARG 8 4.358 -8.142 16.896 82 HB3 ARG 8 HB1 ARG 8 3.968 -7.011 15.614 83 HG2 ARG 8 HG2 ARG 8 1.803 -8.911 15.948 84 HG3 ARG 8 HG1 ARG 8 2.157 -8.088 17.469 85 HD2 ARG 8 HD2 ARG 8 1.787 -6.649 14.832 86 HD3 ARG 8 HD1 ARG 8 0.490 -6.896 15.997 87 HE ARG 8 HE ARG 8 2.880 -5.628 17.067 88 HH11 ARG 8 HH21 ARG 8 -0.235 -5.281 15.601 89 HH12 ARG 8 HH22 ARG 8 -0.478 -3.664 16.171 90 HH21 ARG 8 HH11 ARG 8 2.570 -3.505 17.818 91 HH22 ARG 8 HH12 ARG 8 1.110 -2.659 17.427 92 H LEU 9 HN LEU 9 5.898 -10.598 15.736 93 HA LEU 9 HA LEU 9 8.258 -9.459 15.744 94 HB2 LEU 9 HB2 LEU 9 7.383 -12.083 15.164 95 HB3 LEU 9 HB1 LEU 9 8.644 -11.696 13.994 96 HG LEU 9 HG LEU 9 10.087 -10.915 15.890 97 HD11 LEU 9 HD11 LEU 9 7.632 -11.123 17.301 98 HD12 LEU 9 HD12 LEU 9 9.203 -10.643 17.943 99 HD13 LEU 9 HD13 LEU 9 8.714 -12.337 17.981 100 HD21 LEU 9 HD21 LEU 9 10.170 -13.251 14.938 101 HD22 LEU 9 HD22 LEU 9 9.094 -13.759 16.240 102 HD23 LEU 9 HD23 LEU 9 10.703 -13.143 16.615 103 H SER 10 HN SER 10 9.406 -8.090 14.554 104 HA SER 10 HA SER 10 8.779 -7.802 11.699 105 HB2 SER 10 HB2 SER 10 10.181 -6.043 13.704 106 HB3 SER 10 HB1 SER 10 10.264 -5.727 11.973 107 HG SER 10 HG SER 10 8.466 -4.782 13.367 108 H HIS 11 HN HIS 11 10.237 -8.188 10.103 109 HA HIS 11 HA HIS 11 13.030 -8.730 10.784 110 HB2 HIS 11 HB2 HIS 11 12.875 -10.868 9.375 111 HB3 HIS 11 HB1 HIS 11 12.209 -10.937 11.008 112 HD2 HIS 11 HD2 HIS 11 10.698 -10.239 7.375 113 HE1 HIS 11 HE1 HIS 11 7.793 -12.164 9.759 114 HE2 HIS 11 HE2 HIS 11 8.288 -11.242 7.445 115 H LYS 12 HN LYS 12 11.022 -7.032 9.044 116 HA LYS 12 HA LYS 12 11.050 -7.043 6.454 117 HB2 LYS 12 HB2 LYS 12 12.136 -4.623 6.538 118 HB3 LYS 12 HB1 LYS 12 10.541 -4.944 7.217 119 HG2 LYS 12 HG2 LYS 12 11.369 -5.028 9.430 120 HG3 LYS 12 HG1 LYS 12 13.036 -5.228 8.888 121 HD2 LYS 12 HD2 LYS 12 13.221 -2.972 8.226 122 HD3 LYS 12 HD1 LYS 12 11.472 -2.746 8.195 123 HE2 LYS 12 HE2 LYS 12 12.747 -3.516 10.789 124 HE3 LYS 12 HE1 LYS 12 12.929 -1.852 10.233 125 HZ1 LYS 12 HZ1 LYS 12 10.904 -1.479 11.015 126 HZ2 LYS 12 HZ2 LYS 12 10.653 -3.127 11.347 127 HZ3 LYS 12 HZ3 LYS 12 10.285 -2.502 9.811 128 H GLY 13 HN GLY 13 12.363 -8.043 5.052 129 HA2 GLY 13 HA2 GLY 13 15.102 -7.090 4.762 130 HA3 GLY 13 HA1 GLY 13 14.923 -8.801 5.137 131 HA PRO 14 HA PRO 14 14.496 -8.021 0.509 132 HB2 PRO 14 HB2 PRO 14 16.756 -9.338 -0.283 133 HB3 PRO 14 HB1 PRO 14 16.730 -7.611 0.122 134 HG2 PRO 14 HG2 PRO 14 17.649 -9.921 1.752 135 HG3 PRO 14 HG1 PRO 14 18.334 -8.294 1.609 136 HD2 PRO 14 HD2 PRO 14 16.780 -9.096 3.730 137 HD3 PRO 14 HD1 PRO 14 16.902 -7.408 3.186 138 H MET 15 HN MET 15 12.716 -9.464 0.618 139 HA MET 15 HA MET 15 13.284 -12.335 0.728 140 HB2 MET 15 HB2 MET 15 11.129 -10.729 1.585 141 HB3 MET 15 HB1 MET 15 10.512 -11.722 0.264 142 HG2 MET 15 HG2 MET 15 11.379 -13.746 1.360 143 HG3 MET 15 HG1 MET 15 12.034 -12.765 2.671 144 HE1 MET 15 HE1 MET 15 9.039 -14.742 4.194 145 HE2 MET 15 HE2 MET 15 10.771 -14.716 3.870 146 HE3 MET 15 HE3 MET 15 9.658 -15.294 2.632 147 HA PRO 16 HA PRO 16 11.059 -11.669 -3.591 148 HB2 PRO 16 HB2 PRO 16 12.163 -8.994 -4.253 149 HB3 PRO 16 HB1 PRO 16 10.535 -9.642 -4.524 150 HG2 PRO 16 HG2 PRO 16 11.030 -7.818 -2.637 151 HG3 PRO 16 HG1 PRO 16 9.818 -9.093 -2.420 152 HD2 PRO 16 HD2 PRO 16 12.564 -8.883 -1.247 153 HD3 PRO 16 HD1 PRO 16 11.077 -9.550 -0.532 154 H PHE 17 HN PHE 17 14.150 -11.222 -2.406 155 HA PHE 17 HA PHE 17 15.351 -12.110 -4.956 156 HB2 PHE 17 HB2 PHE 17 15.967 -9.732 -3.406 157 HB3 PHE 17 HB1 PHE 17 17.376 -10.781 -3.572 158 HD1 PHE 17 HD2 PHE 17 14.678 -9.073 -5.496 159 HD2 PHE 17 HD1 PHE 17 18.528 -10.973 -5.638 160 HE1 PHE 17 HE2 PHE 17 14.961 -8.324 -7.843 161 HE2 PHE 17 HE1 PHE 17 18.811 -10.223 -7.985 162 HZ PHE 17 HZ PHE 17 17.028 -8.898 -9.088 Start of MODEL 11 1 H1 LYS 1 HT1 LYS 1 10.583 17.074 0.193 2 H2 LYS 1 HT2 LYS 1 10.048 18.556 -0.440 3 H3 LYS 1 HT3 LYS 1 11.624 18.412 0.177 4 HA LYS 1 HA LYS 1 11.407 18.396 -2.322 5 HB2 LYS 1 HB2 LYS 1 12.680 15.956 -1.055 6 HB3 LYS 1 HB1 LYS 1 13.176 16.767 -2.540 7 HG2 LYS 1 HG2 LYS 1 13.447 18.871 -1.029 8 HG3 LYS 1 HG1 LYS 1 13.453 17.716 0.304 9 HD2 LYS 1 HD2 LYS 1 15.323 17.676 -2.083 10 HD3 LYS 1 HD1 LYS 1 15.752 18.166 -0.444 11 HE2 LYS 1 HE2 LYS 1 16.440 15.952 -0.403 12 HE3 LYS 1 HE1 LYS 1 14.781 15.777 0.171 13 HZ1 LYS 1 HZ1 LYS 1 15.626 14.304 -1.759 14 HZ2 LYS 1 HZ2 LYS 1 15.348 15.680 -2.715 15 HZ3 LYS 1 HZ3 LYS 1 14.071 14.974 -1.846 16 H PHE 2 HN PHE 2 11.836 15.819 -3.503 17 HA PHE 2 HA PHE 2 9.254 14.450 -3.243 18 HB2 PHE 2 HB2 PHE 2 8.990 16.202 -5.001 19 HB3 PHE 2 HB1 PHE 2 10.303 15.444 -5.901 20 HD1 PHE 2 HD2 PHE 2 6.995 14.672 -4.326 21 HD2 PHE 2 HD1 PHE 2 9.848 13.677 -7.379 22 HE1 PHE 2 HE2 PHE 2 5.393 13.045 -5.292 23 HE2 PHE 2 HE1 PHE 2 8.245 12.050 -8.346 24 HZ PHE 2 HZ PHE 2 6.018 11.733 -7.303 25 H ARG 3 HN ARG 3 12.232 13.985 -2.803 26 HA ARG 3 HA ARG 3 13.628 12.400 -4.397 27 HB2 ARG 3 HB2 ARG 3 13.849 12.787 -1.834 28 HB3 ARG 3 HB1 ARG 3 12.981 11.257 -1.701 29 HG2 ARG 3 HG2 ARG 3 15.112 10.409 -1.817 30 HG3 ARG 3 HG1 ARG 3 14.802 10.545 -3.548 31 HD2 ARG 3 HD2 ARG 3 15.788 12.873 -3.440 32 HD3 ARG 3 HD1 ARG 3 16.283 12.513 -1.789 33 HE ARG 3 HE ARG 3 17.988 11.196 -2.651 34 HH11 ARG 3 HH21 ARG 3 15.569 11.816 -5.046 35 HH12 ARG 3 HH22 ARG 3 16.469 11.100 -6.341 36 HH21 ARG 3 HH11 ARG 3 19.175 10.254 -4.343 37 HH22 ARG 3 HH12 ARG 3 18.511 10.216 -5.943 38 H ARG 4 HN ARG 4 12.658 11.240 -5.989 39 HA ARG 4 HA ARG 4 10.497 9.815 -6.342 40 HB2 ARG 4 HB2 ARG 4 11.738 8.124 -7.614 41 HB3 ARG 4 HB1 ARG 4 12.383 9.741 -7.904 42 HG2 ARG 4 HG2 ARG 4 13.854 8.938 -5.728 43 HG3 ARG 4 HG1 ARG 4 13.651 7.421 -6.603 44 HD2 ARG 4 HD2 ARG 4 15.610 8.364 -7.532 45 HD3 ARG 4 HD1 ARG 4 14.349 8.746 -8.701 46 HE ARG 4 HE ARG 4 14.544 10.864 -6.840 47 HH11 ARG 4 HH21 ARG 4 16.294 9.323 -9.398 48 HH12 ARG 4 HH22 ARG 4 17.142 10.758 -9.869 49 HH21 ARG 4 HH11 ARG 4 15.653 12.749 -7.452 50 HH22 ARG 4 HH12 ARG 4 16.778 12.697 -8.768 51 H GLN 5 HN GLN 5 9.409 9.006 -4.569 52 HA GLN 5 HA GLN 5 10.709 6.927 -2.955 53 HB2 GLN 5 HB2 GLN 5 8.783 7.152 -1.469 54 HB3 GLN 5 HB1 GLN 5 9.484 8.738 -1.793 55 HG2 GLN 5 HG2 GLN 5 7.740 8.725 -3.793 56 HG3 GLN 5 HG1 GLN 5 6.900 7.575 -2.756 57 HE21 GLN 5 HE21 GLN 5 6.476 8.360 -0.445 58 HE22 GLN 5 HE22 GLN 5 6.200 10.018 -0.211 59 H ARG 6 HN ARG 6 9.411 6.887 -5.820 60 HA ARG 6 HA ARG 6 7.290 5.526 -6.377 61 HB2 ARG 6 HB2 ARG 6 10.075 4.736 -7.183 62 HB3 ARG 6 HB1 ARG 6 8.651 3.951 -7.864 63 HG2 ARG 6 HG2 ARG 6 7.787 6.173 -8.568 64 HG3 ARG 6 HG1 ARG 6 9.255 6.923 -7.941 65 HD2 ARG 6 HD2 ARG 6 8.826 5.561 -10.471 66 HD3 ARG 6 HD1 ARG 6 10.179 6.566 -9.962 67 HE ARG 6 HE ARG 6 10.223 3.912 -8.818 68 HH11 ARG 6 HH21 ARG 6 11.028 5.910 -11.526 69 HH12 ARG 6 HH22 ARG 6 12.324 4.894 -12.066 70 HH21 ARG 6 HH11 ARG 6 11.923 2.577 -9.518 71 HH22 ARG 6 HH12 ARG 6 12.830 3.008 -10.929 72 HA PRO 7 HA PRO 7 6.838 1.933 -3.782 73 HB2 PRO 7 HB2 PRO 7 5.324 0.323 -5.424 74 HB3 PRO 7 HB1 PRO 7 4.673 1.688 -4.498 75 HG2 PRO 7 HG2 PRO 7 5.401 1.527 -7.374 76 HG3 PRO 7 HG1 PRO 7 4.055 2.372 -6.592 77 HD2 PRO 7 HD2 PRO 7 6.308 3.658 -7.452 78 HD3 PRO 7 HD1 PRO 7 5.339 4.225 -6.075 79 H ARG 8 HN ARG 8 8.337 1.810 -6.867 80 HA ARG 8 HA ARG 8 9.273 -0.948 -6.484 81 HB2 ARG 8 HB2 ARG 8 9.876 0.865 -8.822 82 HB3 ARG 8 HB1 ARG 8 9.969 -0.895 -8.756 83 HG2 ARG 8 HG2 ARG 8 7.350 -0.391 -8.013 84 HG3 ARG 8 HG1 ARG 8 7.651 0.828 -9.252 85 HD2 ARG 8 HD2 ARG 8 8.507 -0.956 -10.759 86 HD3 ARG 8 HD1 ARG 8 8.106 -2.155 -9.532 87 HE ARG 8 HE ARG 8 5.885 -1.977 -10.173 88 HH11 ARG 8 HH21 ARG 8 7.718 0.734 -11.298 89 HH12 ARG 8 HH22 ARG 8 6.425 1.391 -12.246 90 HH21 ARG 8 HH11 ARG 8 4.184 -1.121 -11.413 91 HH22 ARG 8 HH12 ARG 8 4.425 0.340 -12.310 92 H LEU 9 HN LEU 9 10.368 0.300 -4.515 93 HA LEU 9 HA LEU 9 12.920 1.496 -5.325 94 HB2 LEU 9 HB2 LEU 9 13.174 2.082 -2.978 95 HB3 LEU 9 HB1 LEU 9 11.573 2.572 -3.532 96 HG LEU 9 HG LEU 9 11.161 -0.030 -2.684 97 HD11 LEU 9 HD11 LEU 9 12.883 1.340 -0.606 98 HD12 LEU 9 HD12 LEU 9 13.510 0.112 -1.704 99 HD13 LEU 9 HD13 LEU 9 12.234 -0.298 -0.557 100 HD21 LEU 9 HD21 LEU 9 10.020 1.055 -0.763 101 HD22 LEU 9 HD22 LEU 9 9.690 1.899 -2.276 102 HD23 LEU 9 HD23 LEU 9 10.858 2.562 -1.132 103 H SER 10 HN SER 10 11.565 -1.424 -4.146 104 HA SER 10 HA SER 10 12.731 -3.515 -4.410 105 HB2 SER 10 HB2 SER 10 15.145 -2.175 -3.184 106 HB3 SER 10 HB1 SER 10 15.038 -3.790 -3.869 107 HG SER 10 HG SER 10 15.149 -2.986 -5.823 108 H HIS 11 HN HIS 11 14.729 -3.736 -2.014 109 HA HIS 11 HA HIS 11 12.805 -3.527 0.192 110 HB2 HIS 11 HB2 HIS 11 14.309 -6.064 0.153 111 HB3 HIS 11 HB1 HIS 11 12.631 -5.751 0.594 112 HD2 HIS 11 HD2 HIS 11 14.637 -5.871 -2.862 113 HE1 HIS 11 HE1 HIS 11 10.704 -7.284 -3.467 114 HE2 HIS 11 HE2 HIS 11 12.943 -6.857 -4.587 115 H LYS 12 HN LYS 12 15.956 -5.074 -0.353 116 HA LYS 12 HA LYS 12 18.081 -4.255 0.326 117 HB2 LYS 12 HB2 LYS 12 16.930 -2.069 1.072 118 HB3 LYS 12 HB1 LYS 12 16.826 -2.847 2.657 119 HG2 LYS 12 HG2 LYS 12 18.894 -1.846 2.864 120 HG3 LYS 12 HG1 LYS 12 19.388 -3.380 2.148 121 HD2 LYS 12 HD2 LYS 12 20.474 -1.869 0.750 122 HD3 LYS 12 HD1 LYS 12 18.962 -2.114 -0.126 123 HE2 LYS 12 HE2 LYS 12 18.168 -0.106 1.453 124 HE3 LYS 12 HE1 LYS 12 19.892 0.261 1.426 125 HZ1 LYS 12 HZ1 LYS 12 18.822 -0.407 -1.155 126 HZ2 LYS 12 HZ2 LYS 12 19.793 0.907 -0.688 127 HZ3 LYS 12 HZ3 LYS 12 18.108 0.975 -0.479 128 H GLY 13 HN GLY 13 16.600 -6.628 0.937 129 HA2 GLY 13 HA2 GLY 13 18.115 -8.050 2.600 130 HA3 GLY 13 HA1 GLY 13 17.119 -7.168 3.755 131 HA PRO 14 HA PRO 14 13.543 -9.708 3.543 132 HB2 PRO 14 HB2 PRO 14 12.250 -7.845 1.584 133 HB3 PRO 14 HB1 PRO 14 11.596 -8.536 3.082 134 HG2 PRO 14 HG2 PRO 14 12.457 -6.015 2.959 135 HG3 PRO 14 HG1 PRO 14 12.659 -7.005 4.413 136 HD2 PRO 14 HD2 PRO 14 14.707 -6.108 2.464 137 HD3 PRO 14 HD1 PRO 14 14.897 -6.584 4.164 138 H MET 15 HN MET 15 13.191 -11.558 2.470 139 HA MET 15 HA MET 15 14.401 -12.676 0.431 140 HB2 MET 15 HB2 MET 15 11.499 -12.815 1.146 141 HB3 MET 15 HB1 MET 15 12.108 -13.731 -0.234 142 HG2 MET 15 HG2 MET 15 13.647 -13.880 2.322 143 HG3 MET 15 HG1 MET 15 12.124 -14.763 2.226 144 HE1 MET 15 HE1 MET 15 15.167 -15.795 2.612 145 HE2 MET 15 HE2 MET 15 15.789 -14.632 1.444 146 HE3 MET 15 HE3 MET 15 15.984 -16.357 1.146 147 HA PRO 16 HA PRO 16 13.163 -9.750 -2.880 148 HB2 PRO 16 HB2 PRO 16 15.564 -9.545 -4.108 149 HB3 PRO 16 HB1 PRO 16 15.178 -8.641 -2.631 150 HG2 PRO 16 HG2 PRO 16 16.870 -11.041 -2.989 151 HG3 PRO 16 HG1 PRO 16 17.016 -9.714 -1.828 152 HD2 PRO 16 HD2 PRO 16 15.917 -12.262 -1.309 153 HD3 PRO 16 HD1 PRO 16 15.785 -10.832 -0.265 154 H PHE 17 HN PHE 17 15.516 -12.370 -3.515 155 HA PHE 17 HA PHE 17 15.553 -14.046 -5.084 156 HB2 PHE 17 HB2 PHE 17 13.165 -14.314 -4.093 157 HB3 PHE 17 HB1 PHE 17 12.630 -13.582 -5.606 158 HD1 PHE 17 HD2 PHE 17 14.675 -16.377 -4.212 159 HD2 PHE 17 HD1 PHE 17 12.518 -14.851 -7.599 160 HE1 PHE 17 HE2 PHE 17 14.943 -18.556 -5.364 161 HE2 PHE 17 HE1 PHE 17 12.786 -17.030 -8.752 162 HZ PHE 17 HZ PHE 17 13.998 -18.883 -7.634 Start of MODEL 12 1 H1 LYS 1 HT1 LYS 1 22.034 10.390 -12.475 2 H2 LYS 1 HT2 LYS 1 21.061 11.696 -11.992 3 H3 LYS 1 HT3 LYS 1 20.970 10.214 -11.166 4 HA LYS 1 HA LYS 1 23.606 11.414 -11.270 5 HB2 LYS 1 HB2 LYS 1 23.054 13.002 -9.443 6 HB3 LYS 1 HB1 LYS 1 22.220 13.413 -10.942 7 HG2 LYS 1 HG2 LYS 1 20.293 13.364 -9.773 8 HG3 LYS 1 HG1 LYS 1 20.504 11.618 -9.642 9 HD2 LYS 1 HD2 LYS 1 20.245 12.453 -7.404 10 HD3 LYS 1 HD1 LYS 1 21.952 12.052 -7.603 11 HE2 LYS 1 HE2 LYS 1 22.422 14.161 -6.960 12 HE3 LYS 1 HE1 LYS 1 21.738 14.699 -8.495 13 HZ1 LYS 1 HZ1 LYS 1 19.521 14.613 -7.344 14 HZ2 LYS 1 HZ2 LYS 1 20.575 15.837 -6.818 15 HZ3 LYS 1 HZ3 LYS 1 20.365 14.433 -5.884 16 H PHE 2 HN PHE 2 24.622 11.070 -9.125 17 HA PHE 2 HA PHE 2 23.351 9.401 -7.178 18 HB2 PHE 2 HB2 PHE 2 23.606 7.563 -8.604 19 HB3 PHE 2 HB1 PHE 2 25.141 8.152 -9.245 20 HD1 PHE 2 HD2 PHE 2 23.732 7.501 -5.827 21 HD2 PHE 2 HD1 PHE 2 26.975 6.872 -8.574 22 HE1 PHE 2 HE2 PHE 2 24.954 6.217 -4.094 23 HE2 PHE 2 HE1 PHE 2 28.195 5.589 -6.839 24 HZ PHE 2 HZ PHE 2 27.185 5.268 -4.595 25 H ARG 3 HN ARG 3 24.208 11.172 -5.931 26 HA ARG 3 HA ARG 3 27.118 11.361 -5.718 27 HB2 ARG 3 HB2 ARG 3 26.515 13.224 -4.091 28 HB3 ARG 3 HB1 ARG 3 26.049 13.472 -5.773 29 HG2 ARG 3 HG2 ARG 3 23.776 12.966 -5.338 30 HG3 ARG 3 HG1 ARG 3 24.153 12.227 -3.781 31 HD2 ARG 3 HD2 ARG 3 24.308 14.245 -2.707 32 HD3 ARG 3 HD1 ARG 3 24.961 15.065 -4.122 33 HE ARG 3 HE ARG 3 22.279 14.388 -4.650 34 HH11 ARG 3 HH21 ARG 3 24.190 16.409 -2.592 35 HH12 ARG 3 HH22 ARG 3 22.975 17.635 -2.435 36 HH21 ARG 3 HH11 ARG 3 20.682 15.991 -4.451 37 HH22 ARG 3 HH12 ARG 3 20.989 17.397 -3.488 38 H ARG 4 HN ARG 4 25.030 9.226 -4.502 39 HA ARG 4 HA ARG 4 25.947 9.373 -1.723 40 HB2 ARG 4 HB2 ARG 4 23.582 8.375 -3.021 41 HB3 ARG 4 HB1 ARG 4 24.326 7.097 -2.060 42 HG2 ARG 4 HG2 ARG 4 22.765 8.389 -0.679 43 HG3 ARG 4 HG1 ARG 4 24.422 8.619 -0.115 44 HD2 ARG 4 HD2 ARG 4 24.280 10.833 -0.472 45 HD3 ARG 4 HD1 ARG 4 23.829 10.565 -2.153 46 HE ARG 4 HE ARG 4 21.611 10.127 -0.398 47 HH11 ARG 4 HH21 ARG 4 23.579 12.538 -1.912 48 HH12 ARG 4 HH22 ARG 4 22.335 13.743 -1.928 49 HH21 ARG 4 HH11 ARG 4 19.973 11.704 -0.416 50 HH22 ARG 4 HH12 ARG 4 20.293 13.270 -1.081 51 H GLN 5 HN GLN 5 26.021 6.816 -0.914 52 HA GLN 5 HA GLN 5 28.437 5.846 -2.260 53 HB2 GLN 5 HB2 GLN 5 27.434 5.849 0.487 54 HB3 GLN 5 HB1 GLN 5 28.085 4.287 -0.012 55 HG2 GLN 5 HG2 GLN 5 30.165 5.370 -0.749 56 HG3 GLN 5 HG1 GLN 5 29.517 6.945 -0.293 57 HE21 GLN 5 HE21 GLN 5 31.415 4.385 0.842 58 HE22 GLN 5 HE22 GLN 5 31.316 4.721 2.503 59 H ARG 6 HN ARG 6 25.164 5.243 -2.184 60 HA ARG 6 HA ARG 6 24.652 3.456 -3.963 61 HB2 ARG 6 HB2 ARG 6 24.758 1.139 -3.062 62 HB3 ARG 6 HB1 ARG 6 26.358 1.819 -3.262 63 HG2 ARG 6 HG2 ARG 6 25.794 2.586 -0.694 64 HG3 ARG 6 HG1 ARG 6 24.884 1.087 -0.794 65 HD2 ARG 6 HD2 ARG 6 27.104 0.136 -1.843 66 HD3 ARG 6 HD1 ARG 6 27.847 1.506 -1.027 67 HE ARG 6 HE ARG 6 26.935 -0.879 0.214 68 HH11 ARG 6 HH21 ARG 6 27.035 2.561 0.584 69 HH12 ARG 6 HH22 ARG 6 27.023 2.513 2.315 70 HH21 ARG 6 HH11 ARG 6 26.926 -0.949 2.484 71 HH22 ARG 6 HH12 ARG 6 26.964 0.526 3.390 72 HA PRO 7 HA PRO 7 20.782 3.867 -1.851 73 HB2 PRO 7 HB2 PRO 7 19.244 2.057 -3.215 74 HB3 PRO 7 HB1 PRO 7 19.707 3.638 -3.870 75 HG2 PRO 7 HG2 PRO 7 20.862 0.952 -4.413 76 HG3 PRO 7 HG1 PRO 7 20.570 2.304 -5.521 77 HD2 PRO 7 HD2 PRO 7 23.043 1.724 -4.508 78 HD3 PRO 7 HD1 PRO 7 22.543 3.367 -4.963 79 H ARG 8 HN ARG 8 22.781 1.335 -1.412 80 HA ARG 8 HA ARG 8 20.884 -0.342 0.075 81 HB2 ARG 8 HB2 ARG 8 23.820 -0.917 -0.195 82 HB3 ARG 8 HB1 ARG 8 22.479 -2.046 0.002 83 HG2 ARG 8 HG2 ARG 8 21.661 -1.411 -2.270 84 HG3 ARG 8 HG1 ARG 8 23.086 -0.393 -2.466 85 HD2 ARG 8 HD2 ARG 8 22.989 -3.396 -2.148 86 HD3 ARG 8 HD1 ARG 8 23.616 -2.476 -3.513 87 HE ARG 8 HE ARG 8 25.065 -1.744 -1.212 88 HH11 ARG 8 HH21 ARG 8 24.505 -4.453 -3.292 89 HH12 ARG 8 HH22 ARG 8 26.067 -5.153 -3.028 90 HH21 ARG 8 HH11 ARG 8 27.113 -2.658 -0.859 91 HH22 ARG 8 HH12 ARG 8 27.545 -4.137 -1.651 92 H LEU 9 HN LEU 9 22.064 2.406 0.803 93 HA LEU 9 HA LEU 9 23.824 2.713 2.721 94 HB2 LEU 9 HB2 LEU 9 21.946 4.311 2.104 95 HB3 LEU 9 HB1 LEU 9 20.978 3.497 3.335 96 HG LEU 9 HG LEU 9 23.328 3.950 4.683 97 HD11 LEU 9 HD11 LEU 9 24.099 5.311 2.699 98 HD12 LEU 9 HD12 LEU 9 24.053 6.208 4.216 99 HD13 LEU 9 HD13 LEU 9 22.772 6.425 3.024 100 HD21 LEU 9 HD21 LEU 9 20.881 5.733 4.456 101 HD22 LEU 9 HD22 LEU 9 22.063 5.818 5.762 102 HD23 LEU 9 HD23 LEU 9 21.081 4.368 5.553 103 H SER 10 HN SER 10 20.717 1.097 3.386 104 HA SER 10 HA SER 10 21.738 0.240 6.004 105 HB2 SER 10 HB2 SER 10 19.314 1.211 5.377 106 HB3 SER 10 HB1 SER 10 19.005 -0.502 5.107 107 HG SER 10 HG SER 10 19.296 -0.894 7.184 108 H HIS 11 HN HIS 11 20.123 -1.176 3.151 109 HA HIS 11 HA HIS 11 20.512 -3.204 2.102 110 HB2 HIS 11 HB2 HIS 11 22.917 -2.782 3.206 111 HB3 HIS 11 HB1 HIS 11 22.410 -4.160 4.182 112 HD2 HIS 11 HD2 HIS 11 20.805 -5.753 1.674 113 HE1 HIS 11 HE1 HIS 11 24.628 -5.755 -0.117 114 HE2 HIS 11 HE2 HIS 11 22.320 -6.814 -0.169 115 H LYS 12 HN LYS 12 18.870 -2.585 4.660 116 HA LYS 12 HA LYS 12 18.479 -5.338 5.623 117 HB2 LYS 12 HB2 LYS 12 17.893 -2.624 6.708 118 HB3 LYS 12 HB1 LYS 12 16.821 -3.944 7.176 119 HG2 LYS 12 HG2 LYS 12 18.707 -3.694 8.767 120 HG3 LYS 12 HG1 LYS 12 18.744 -5.258 7.954 121 HD2 LYS 12 HD2 LYS 12 20.545 -4.648 6.580 122 HD3 LYS 12 HD1 LYS 12 20.255 -2.922 6.807 123 HE2 LYS 12 HE2 LYS 12 21.325 -2.866 8.847 124 HE3 LYS 12 HE1 LYS 12 20.901 -4.535 9.233 125 HZ1 LYS 12 HZ1 LYS 12 23.322 -3.953 8.608 126 HZ2 LYS 12 HZ2 LYS 12 22.744 -3.963 7.009 127 HZ3 LYS 12 HZ3 LYS 12 22.619 -5.359 7.970 128 H GLY 13 HN GLY 13 16.838 -6.525 4.890 129 HA2 GLY 13 HA2 GLY 13 14.214 -5.682 4.478 130 HA3 GLY 13 HA1 GLY 13 15.027 -5.575 2.920 131 HA PRO 14 HA PRO 14 13.586 -9.984 3.848 132 HB2 PRO 14 HB2 PRO 14 11.597 -10.122 1.974 133 HB3 PRO 14 HB1 PRO 14 11.326 -9.593 3.644 134 HG2 PRO 14 HG2 PRO 14 11.615 -7.971 1.169 135 HG3 PRO 14 HG1 PRO 14 10.542 -7.734 2.559 136 HD2 PRO 14 HD2 PRO 14 12.864 -6.313 2.190 137 HD3 PRO 14 HD1 PRO 14 12.157 -6.637 3.789 138 H MET 15 HN MET 15 12.936 -11.569 1.737 139 HA MET 15 HA MET 15 15.337 -11.398 0.068 140 HB2 MET 15 HB2 MET 15 13.431 -13.599 0.794 141 HB3 MET 15 HB1 MET 15 14.525 -13.767 -0.580 142 HG2 MET 15 HG2 MET 15 16.416 -13.788 0.746 143 HG3 MET 15 HG1 MET 15 15.672 -12.802 2.005 144 HE1 MET 15 HE1 MET 15 17.043 -16.269 3.036 145 HE2 MET 15 HE2 MET 15 16.490 -15.060 4.193 146 HE3 MET 15 HE3 MET 15 17.370 -14.554 2.753 147 HA PRO 16 HA PRO 16 12.297 -10.146 -3.110 148 HB2 PRO 16 HB2 PRO 16 14.005 -8.907 -4.804 149 HB3 PRO 16 HB1 PRO 16 13.444 -8.146 -3.302 150 HG2 PRO 16 HG2 PRO 16 16.049 -9.423 -3.919 151 HG3 PRO 16 HG1 PRO 16 15.687 -8.023 -2.898 152 HD2 PRO 16 HD2 PRO 16 16.170 -10.615 -1.965 153 HD3 PRO 16 HD1 PRO 16 15.379 -9.322 -1.041 154 H PHE 17 HN PHE 17 14.816 -12.339 -3.156 155 HA PHE 17 HA PHE 17 15.768 -13.622 -4.961 156 HB2 PHE 17 HB2 PHE 17 14.535 -15.049 -3.477 157 HB3 PHE 17 HB1 PHE 17 13.004 -14.592 -4.223 158 HD1 PHE 17 HD1 PHE 17 16.280 -16.238 -4.927 159 HD2 PHE 17 HD2 PHE 17 12.183 -15.741 -6.118 160 HE1 PHE 17 HE1 PHE 17 16.543 -18.060 -6.589 161 HE2 PHE 17 HE2 PHE 17 12.445 -17.563 -7.781 162 HZ PHE 17 HZ PHE 17 14.625 -18.722 -8.016 Start of MODEL 13 1 H1 LYS 1 HT1 LYS 1 15.164 6.017 -10.475 2 H2 LYS 1 HT2 LYS 1 14.555 4.757 -9.511 3 H3 LYS 1 HT3 LYS 1 13.876 5.067 -11.037 4 HA LYS 1 HA LYS 1 15.239 3.584 -11.915 5 HB2 LYS 1 HB2 LYS 1 17.373 5.467 -10.864 6 HB3 LYS 1 HB1 LYS 1 17.642 4.210 -12.072 7 HG2 LYS 1 HG2 LYS 1 16.698 5.439 -13.727 8 HG3 LYS 1 HG1 LYS 1 15.369 5.966 -12.695 9 HD2 LYS 1 HD2 LYS 1 16.706 7.703 -11.714 10 HD3 LYS 1 HD1 LYS 1 18.176 7.073 -12.458 11 HE2 LYS 1 HE2 LYS 1 15.824 7.974 -14.123 12 HE3 LYS 1 HE1 LYS 1 17.071 9.104 -13.596 13 HZ1 LYS 1 HZ1 LYS 1 18.663 7.329 -14.551 14 HZ2 LYS 1 HZ2 LYS 1 17.872 8.393 -15.614 15 HZ3 LYS 1 HZ3 LYS 1 17.302 6.805 -15.418 16 H PHE 2 HN PHE 2 17.234 2.108 -11.449 17 HA PHE 2 HA PHE 2 17.180 1.325 -8.593 18 HB2 PHE 2 HB2 PHE 2 15.955 -0.205 -10.230 19 HB3 PHE 2 HB1 PHE 2 17.541 -0.583 -10.902 20 HD1 PHE 2 HD2 PHE 2 19.290 -1.645 -9.476 21 HD2 PHE 2 HD1 PHE 2 15.267 -1.055 -8.089 22 HE1 PHE 2 HE2 PHE 2 19.686 -3.264 -7.639 23 HE2 PHE 2 HE1 PHE 2 15.663 -2.674 -6.252 24 HZ PHE 2 HZ PHE 2 17.873 -3.778 -6.026 25 H ARG 3 HN ARG 3 19.097 1.492 -7.643 26 HA ARG 3 HA ARG 3 21.511 1.714 -9.276 27 HB2 ARG 3 HB2 ARG 3 20.684 3.000 -6.987 28 HB3 ARG 3 HB1 ARG 3 21.825 1.809 -6.361 29 HG2 ARG 3 HG2 ARG 3 23.454 2.570 -8.141 30 HG3 ARG 3 HG1 ARG 3 22.338 3.889 -8.503 31 HD2 ARG 3 HD2 ARG 3 24.007 4.707 -6.945 32 HD3 ARG 3 HD1 ARG 3 22.466 4.585 -6.101 33 HE ARG 3 HE ARG 3 23.795 2.163 -5.708 34 HH11 ARG 3 HH21 ARG 3 24.224 5.531 -5.036 35 HH12 ARG 3 HH22 ARG 3 25.132 5.266 -3.584 36 HH21 ARG 3 HH11 ARG 3 24.982 1.808 -3.805 37 HH22 ARG 3 HH12 ARG 3 25.560 3.159 -2.886 38 H ARG 4 HN ARG 4 22.237 -0.242 -9.917 39 HA ARG 4 HA ARG 4 22.289 -2.463 -7.998 40 HB2 ARG 4 HB2 ARG 4 22.764 -3.877 -9.889 41 HB3 ARG 4 HB1 ARG 4 21.442 -2.802 -10.344 42 HG2 ARG 4 HG2 ARG 4 23.598 -1.298 -11.077 43 HG3 ARG 4 HG1 ARG 4 24.210 -2.925 -11.377 44 HD2 ARG 4 HD2 ARG 4 23.151 -2.348 -13.404 45 HD3 ARG 4 HD1 ARG 4 21.955 -3.339 -12.573 46 HE ARG 4 HE ARG 4 20.602 -1.457 -12.382 47 HH11 ARG 4 HH21 ARG 4 23.846 -0.594 -13.225 48 HH12 ARG 4 HH22 ARG 4 23.473 1.072 -13.520 49 HH21 ARG 4 HH11 ARG 4 20.106 0.727 -12.765 50 HH22 ARG 4 HH12 ARG 4 21.356 1.820 -13.259 51 H GLN 5 HN GLN 5 24.457 -3.810 -9.197 52 HA GLN 5 HA GLN 5 26.822 -3.617 -9.593 53 HB2 GLN 5 HB2 GLN 5 26.804 -1.387 -7.538 54 HB3 GLN 5 HB1 GLN 5 28.202 -2.023 -8.387 55 HG2 GLN 5 HG2 GLN 5 26.145 -1.309 -10.294 56 HG3 GLN 5 HG1 GLN 5 26.537 0.068 -9.264 57 HE21 GLN 5 HE21 GLN 5 27.500 -1.499 -12.081 58 HE22 GLN 5 HE22 GLN 5 29.094 -0.920 -12.160 59 H ARG 6 HN ARG 6 24.835 -4.778 -7.595 60 HA ARG 6 HA ARG 6 25.939 -6.810 -6.427 61 HB2 ARG 6 HB2 ARG 6 26.801 -6.226 -4.167 62 HB3 ARG 6 HB1 ARG 6 27.841 -5.606 -5.433 63 HG2 ARG 6 HG2 ARG 6 26.102 -3.506 -5.100 64 HG3 ARG 6 HG1 ARG 6 26.156 -4.163 -3.470 65 HD2 ARG 6 HD2 ARG 6 28.746 -4.175 -3.820 66 HD3 ARG 6 HD1 ARG 6 28.402 -3.020 -5.101 67 HE ARG 6 HE ARG 6 27.226 -2.444 -2.491 68 HH11 ARG 6 HH21 ARG 6 29.768 -1.936 -4.787 69 HH12 ARG 6 HH22 ARG 6 30.246 -0.411 -4.122 70 HH21 ARG 6 HH11 ARG 6 27.848 -0.443 -1.619 71 HH22 ARG 6 HH12 ARG 6 29.162 0.434 -2.329 72 HA PRO 7 HA PRO 7 21.797 -5.555 -4.799 73 HB2 PRO 7 HB2 PRO 7 20.305 -7.335 -6.226 74 HB3 PRO 7 HB1 PRO 7 20.745 -5.730 -6.838 75 HG2 PRO 7 HG2 PRO 7 21.859 -8.383 -7.520 76 HG3 PRO 7 HG1 PRO 7 21.674 -6.939 -8.525 77 HD2 PRO 7 HD2 PRO 7 24.058 -7.786 -7.338 78 HD3 PRO 7 HD1 PRO 7 23.748 -6.156 -7.967 79 H ARG 8 HN ARG 8 23.934 -7.775 -4.201 80 HA ARG 8 HA ARG 8 22.173 -9.799 -3.003 81 HB2 ARG 8 HB2 ARG 8 25.003 -9.705 -3.865 82 HB3 ARG 8 HB1 ARG 8 24.677 -10.639 -2.404 83 HG2 ARG 8 HG2 ARG 8 23.144 -12.065 -3.527 84 HG3 ARG 8 HG1 ARG 8 23.022 -10.976 -4.909 85 HD2 ARG 8 HD2 ARG 8 25.085 -11.613 -5.768 86 HD3 ARG 8 HD1 ARG 8 25.703 -12.105 -4.194 87 HE ARG 8 HE ARG 8 24.792 -14.212 -4.555 88 HH11 ARG 8 HH21 ARG 8 23.466 -11.886 -6.747 89 HH12 ARG 8 HH22 ARG 8 22.619 -13.061 -7.698 90 HH21 ARG 8 HH11 ARG 8 23.684 -15.757 -5.796 91 HH22 ARG 8 HH12 ARG 8 22.743 -15.253 -7.160 92 H LEU 9 HN LEU 9 23.528 -6.895 -2.202 93 HA LEU 9 HA LEU 9 24.788 -6.744 0.093 94 HB2 LEU 9 HB2 LEU 9 23.351 -4.944 -1.092 95 HB3 LEU 9 HB1 LEU 9 22.093 -5.422 0.048 96 HG LEU 9 HG LEU 9 24.183 -5.195 1.750 97 HD11 LEU 9 HD11 LEU 9 24.622 -2.911 -0.174 98 HD12 LEU 9 HD12 LEU 9 25.544 -4.408 -0.309 99 HD13 LEU 9 HD13 LEU 9 25.650 -3.436 1.160 100 HD21 LEU 9 HD21 LEU 9 22.362 -2.988 0.738 101 HD22 LEU 9 HD22 LEU 9 23.294 -2.895 2.233 102 HD23 LEU 9 HD23 LEU 9 22.026 -4.109 2.058 103 H SER 10 HN SER 10 24.784 -7.627 2.063 104 HA SER 10 HA SER 10 22.435 -9.179 2.906 105 HB2 SER 10 HB2 SER 10 24.671 -9.377 4.706 106 HB3 SER 10 HB1 SER 10 23.930 -10.633 3.719 107 HG SER 10 HG SER 10 25.363 -10.276 2.166 108 H HIS 11 HN HIS 11 22.764 -9.216 5.622 109 HA HIS 11 HA HIS 11 22.225 -8.073 7.540 110 HB2 HIS 11 HB2 HIS 11 23.749 -6.493 7.996 111 HB3 HIS 11 HB1 HIS 11 24.277 -6.589 6.316 112 HD2 HIS 11 HD2 HIS 11 22.179 -4.225 8.617 113 HE1 HIS 11 HE1 HIS 11 22.267 -2.516 4.757 114 HE2 HIS 11 HE2 HIS 11 21.600 -2.126 7.175 115 H LYS 12 HN LYS 12 20.891 -7.498 4.597 116 HA LYS 12 HA LYS 12 19.028 -5.425 5.540 117 HB2 LYS 12 HB2 LYS 12 20.261 -5.802 3.092 118 HB3 LYS 12 HB1 LYS 12 18.633 -6.423 2.821 119 HG2 LYS 12 HG2 LYS 12 17.687 -4.327 3.736 120 HG3 LYS 12 HG1 LYS 12 19.320 -3.703 3.971 121 HD2 LYS 12 HD2 LYS 12 19.735 -3.571 1.655 122 HD3 LYS 12 HD1 LYS 12 18.413 -4.671 1.265 123 HE2 LYS 12 HE2 LYS 12 17.955 -2.212 0.793 124 HE3 LYS 12 HE1 LYS 12 16.762 -3.021 1.808 125 HZ1 LYS 12 HZ1 LYS 12 17.188 -1.108 2.982 126 HZ2 LYS 12 HZ2 LYS 12 18.837 -1.080 2.571 127 HZ3 LYS 12 HZ3 LYS 12 18.264 -2.193 3.719 128 H GLY 13 HN GLY 13 16.868 -6.119 3.884 129 HA2 GLY 13 HA2 GLY 13 15.989 -8.724 4.978 130 HA3 GLY 13 HA1 GLY 13 14.971 -7.295 5.099 131 HA PRO 14 HA PRO 14 15.049 -8.288 0.431 132 HB2 PRO 14 HB2 PRO 14 16.504 -10.394 -0.469 133 HB3 PRO 14 HB1 PRO 14 17.212 -8.788 -0.210 134 HG2 PRO 14 HG2 PRO 14 17.383 -11.226 1.477 135 HG3 PRO 14 HG1 PRO 14 18.607 -9.990 1.144 136 HD2 PRO 14 HD2 PRO 14 17.084 -10.107 3.462 137 HD3 PRO 14 HD1 PRO 14 17.891 -8.645 2.857 138 H MET 15 HN MET 15 13.024 -9.028 0.131 139 HA MET 15 HA MET 15 12.272 -11.676 1.133 140 HB2 MET 15 HB2 MET 15 10.930 -9.188 0.894 141 HB3 MET 15 HB1 MET 15 10.112 -10.326 -0.176 142 HG2 MET 15 HG2 MET 15 10.770 -10.853 2.737 143 HG3 MET 15 HG1 MET 15 9.181 -10.387 2.127 144 HE1 MET 15 HE1 MET 15 8.170 -11.718 -0.057 145 HE2 MET 15 HE2 MET 15 7.457 -11.916 1.542 146 HE3 MET 15 HE3 MET 15 7.677 -13.321 0.504 147 HA PRO 16 HA PRO 16 11.402 -12.161 -3.498 148 HB2 PRO 16 HB2 PRO 16 12.067 -10.175 -5.229 149 HB3 PRO 16 HB1 PRO 16 10.542 -10.190 -4.325 150 HG2 PRO 16 HG2 PRO 16 12.934 -8.526 -3.945 151 HG3 PRO 16 HG1 PRO 16 11.253 -8.212 -3.498 152 HD2 PRO 16 HD2 PRO 16 13.360 -9.108 -1.784 153 HD3 PRO 16 HD1 PRO 16 11.646 -8.898 -1.366 154 H PHE 17 HN PHE 17 14.393 -10.496 -2.716 155 HA PHE 17 HA PHE 17 16.591 -10.976 -3.180 156 HB2 PHE 17 HB2 PHE 17 15.602 -13.342 -2.604 157 HB3 PHE 17 HB1 PHE 17 15.809 -13.628 -4.332 158 HD1 PHE 17 HD2 PHE 17 17.529 -12.948 -1.147 159 HD2 PHE 17 HD1 PHE 17 18.031 -13.656 -5.355 160 HE1 PHE 17 HE2 PHE 17 19.953 -13.331 -0.794 161 HE2 PHE 17 HE1 PHE 17 20.455 -14.038 -5.002 162 HZ PHE 17 HZ PHE 17 21.416 -13.876 -2.721 Start of MODEL 14 1 H1 LYS 1 HT1 LYS 1 21.707 -6.999 -17.755 2 H2 LYS 1 HT2 LYS 1 22.262 -8.465 -17.099 3 H3 LYS 1 HT3 LYS 1 22.835 -6.986 -16.489 4 HA LYS 1 HA LYS 1 20.856 -8.404 -15.376 5 HB2 LYS 1 HB2 LYS 1 21.017 -5.379 -15.366 6 HB3 LYS 1 HB1 LYS 1 20.430 -6.421 -14.070 7 HG2 LYS 1 HG2 LYS 1 22.833 -7.491 -14.245 8 HG3 LYS 1 HG1 LYS 1 23.247 -5.945 -14.988 9 HD2 LYS 1 HD2 LYS 1 22.326 -4.761 -13.018 10 HD3 LYS 1 HD1 LYS 1 21.953 -6.314 -12.270 11 HE2 LYS 1 HE2 LYS 1 24.036 -5.752 -11.327 12 HE3 LYS 1 HE1 LYS 1 24.469 -6.848 -12.640 13 HZ1 LYS 1 HZ1 LYS 1 25.568 -5.240 -13.671 14 HZ2 LYS 1 HZ2 LYS 1 25.386 -4.291 -12.273 15 HZ3 LYS 1 HZ3 LYS 1 24.268 -4.158 -13.546 16 H PHE 2 HN PHE 2 18.859 -6.191 -15.063 17 HA PHE 2 HA PHE 2 17.505 -5.836 -17.544 18 HB2 PHE 2 HB2 PHE 2 15.621 -7.352 -17.162 19 HB3 PHE 2 HB1 PHE 2 17.131 -8.258 -17.281 20 HD1 PHE 2 HD2 PHE 2 18.232 -9.141 -15.234 21 HD2 PHE 2 HD1 PHE 2 14.376 -7.253 -15.103 22 HE1 PHE 2 HE2 PHE 2 17.839 -10.099 -12.980 23 HE2 PHE 2 HE1 PHE 2 13.982 -8.213 -12.850 24 HZ PHE 2 HZ PHE 2 15.714 -9.635 -11.789 25 H ARG 3 HN ARG 3 16.544 -3.957 -17.229 26 HA ARG 3 HA ARG 3 16.207 -2.415 -15.104 27 HB2 ARG 3 HB2 ARG 3 15.390 -1.972 -17.459 28 HB3 ARG 3 HB1 ARG 3 13.894 -2.786 -17.001 29 HG2 ARG 3 HG2 ARG 3 13.225 -0.739 -16.286 30 HG3 ARG 3 HG1 ARG 3 14.266 -1.053 -14.897 31 HD2 ARG 3 HD2 ARG 3 14.880 1.102 -15.794 32 HD3 ARG 3 HD1 ARG 3 16.169 -0.030 -16.191 33 HE ARG 3 HE ARG 3 14.535 -0.128 -18.378 34 HH11 ARG 3 HH21 ARG 3 16.070 2.389 -16.565 35 HH12 ARG 3 HH22 ARG 3 16.248 3.448 -17.924 36 HH21 ARG 3 HH11 ARG 3 14.765 1.255 -20.165 37 HH22 ARG 3 HH12 ARG 3 15.510 2.807 -19.961 38 H ARG 4 HN ARG 4 15.957 -3.687 -13.208 39 HA ARG 4 HA ARG 4 14.334 -5.518 -12.288 40 HB2 ARG 4 HB2 ARG 4 15.741 -3.875 -10.927 41 HB3 ARG 4 HB1 ARG 4 14.289 -2.876 -10.844 42 HG2 ARG 4 HG2 ARG 4 13.043 -4.791 -9.880 43 HG3 ARG 4 HG1 ARG 4 14.519 -5.756 -9.921 44 HD2 ARG 4 HD2 ARG 4 15.599 -4.353 -8.325 45 HD3 ARG 4 HD1 ARG 4 14.371 -3.102 -8.484 46 HE ARG 4 HE ARG 4 13.078 -4.268 -6.956 47 HH11 ARG 4 HH21 ARG 4 15.512 -6.312 -8.323 48 HH12 ARG 4 HH22 ARG 4 15.167 -7.653 -7.283 49 HH21 ARG 4 HH11 ARG 4 12.617 -6.023 -5.589 50 HH22 ARG 4 HH12 ARG 4 13.528 -7.490 -5.736 51 H GLN 5 HN GLN 5 12.238 -6.058 -12.203 52 HA GLN 5 HA GLN 5 10.260 -4.096 -13.129 53 HB2 GLN 5 HB2 GLN 5 9.987 -7.082 -12.697 54 HB3 GLN 5 HB1 GLN 5 8.790 -6.026 -13.448 55 HG2 GLN 5 HG2 GLN 5 11.611 -6.284 -14.505 56 HG3 GLN 5 HG1 GLN 5 10.298 -7.324 -15.052 57 HE21 GLN 5 HE21 GLN 5 11.830 -4.331 -15.618 58 HE22 GLN 5 HE22 GLN 5 10.625 -3.629 -16.585 59 H ARG 6 HN ARG 6 8.590 -6.409 -11.596 60 HA ARG 6 HA ARG 6 7.089 -5.269 -9.828 61 HB2 ARG 6 HB2 ARG 6 8.714 -7.576 -8.785 62 HB3 ARG 6 HB1 ARG 6 7.016 -7.202 -8.484 63 HG2 ARG 6 HG2 ARG 6 6.660 -7.491 -11.006 64 HG3 ARG 6 HG1 ARG 6 8.270 -8.211 -11.041 65 HD2 ARG 6 HD2 ARG 6 7.361 -9.687 -9.077 66 HD3 ARG 6 HD1 ARG 6 5.780 -9.216 -9.691 67 HE ARG 6 HE ARG 6 6.141 -10.595 -11.526 68 HH11 ARG 6 HH21 ARG 6 9.093 -9.969 -9.832 69 HH12 ARG 6 HH22 ARG 6 10.021 -11.112 -10.746 70 HH21 ARG 6 HH11 ARG 6 7.350 -12.094 -12.729 71 HH22 ARG 6 HH12 ARG 6 9.034 -12.315 -12.387 72 HA PRO 7 HA PRO 7 10.289 -3.202 -7.258 73 HB2 PRO 7 HB2 PRO 7 9.179 -0.732 -7.206 74 HB3 PRO 7 HB1 PRO 7 10.155 -1.305 -8.572 75 HG2 PRO 7 HG2 PRO 7 7.225 -0.989 -8.345 76 HG3 PRO 7 HG1 PRO 7 8.275 -0.838 -9.761 77 HD2 PRO 7 HD2 PRO 7 6.689 -3.080 -9.093 78 HD3 PRO 7 HD1 PRO 7 7.962 -3.026 -10.329 79 H ARG 8 HN ARG 8 7.511 -4.538 -6.634 80 HA ARG 8 HA ARG 8 6.839 -3.071 -4.179 81 HB2 ARG 8 HB2 ARG 8 5.432 -5.494 -5.305 82 HB3 ARG 8 HB1 ARG 8 4.812 -4.324 -4.139 83 HG2 ARG 8 HG2 ARG 8 5.494 -3.761 -7.041 84 HG3 ARG 8 HG1 ARG 8 3.872 -3.867 -6.355 85 HD2 ARG 8 HD2 ARG 8 4.795 -2.024 -4.699 86 HD3 ARG 8 HD1 ARG 8 5.943 -1.730 -6.002 87 HE ARG 8 HE ARG 8 3.172 -1.826 -6.854 88 HH11 ARG 8 HH21 ARG 8 5.792 0.086 -5.647 89 HH12 ARG 8 HH22 ARG 8 5.168 1.580 -6.262 90 HH21 ARG 8 HH11 ARG 8 2.347 0.129 -7.663 91 HH22 ARG 8 HH12 ARG 8 3.217 1.604 -7.404 92 H LEU 9 HN LEU 9 9.310 -4.707 -4.552 93 HA LEU 9 HA LEU 9 8.850 -6.945 -2.714 94 HB2 LEU 9 HB2 LEU 9 10.843 -6.271 -4.753 95 HB3 LEU 9 HB1 LEU 9 11.551 -6.901 -3.264 96 HG LEU 9 HG LEU 9 10.086 -8.859 -3.359 97 HD11 LEU 9 HD11 LEU 9 8.928 -8.925 -5.832 98 HD12 LEU 9 HD12 LEU 9 8.775 -7.213 -5.437 99 HD13 LEU 9 HD13 LEU 9 8.085 -8.431 -4.363 100 HD21 LEU 9 HD21 LEU 9 12.272 -8.740 -4.683 101 HD22 LEU 9 HD22 LEU 9 11.280 -8.448 -6.112 102 HD23 LEU 9 HD23 LEU 9 11.117 -9.960 -5.219 103 H SER 10 HN SER 10 9.597 -3.720 -2.587 104 HA SER 10 HA SER 10 9.781 -2.589 -0.471 105 HB2 SER 10 HB2 SER 10 11.844 -4.649 0.317 106 HB3 SER 10 HB1 SER 10 11.138 -3.388 1.315 107 HG SER 10 HG SER 10 10.150 -5.430 1.659 108 H HIS 11 HN HIS 11 12.048 -1.730 0.585 109 HA HIS 11 HA HIS 11 13.406 -0.531 -1.670 110 HB2 HIS 11 HB2 HIS 11 12.870 0.235 0.962 111 HB3 HIS 11 HB1 HIS 11 14.617 -0.002 0.915 112 HD2 HIS 11 HD2 HIS 11 11.903 2.226 -0.912 113 HE1 HIS 11 HE1 HIS 11 15.726 3.837 -1.695 114 HE2 HIS 11 HE2 HIS 11 13.231 4.199 -1.992 115 H LYS 12 HN LYS 12 13.674 -3.457 -0.494 116 HA LYS 12 HA LYS 12 15.366 -4.989 -1.169 117 HB2 LYS 12 HB2 LYS 12 16.758 -3.028 -2.067 118 HB3 LYS 12 HB1 LYS 12 17.478 -2.967 -0.454 119 HG2 LYS 12 HG2 LYS 12 18.928 -4.453 -1.460 120 HG3 LYS 12 HG1 LYS 12 17.717 -5.589 -0.864 121 HD2 LYS 12 HD2 LYS 12 17.868 -6.260 -3.082 122 HD3 LYS 12 HD1 LYS 12 16.558 -5.082 -3.188 123 HE2 LYS 12 HE2 LYS 12 17.949 -4.361 -4.912 124 HE3 LYS 12 HE1 LYS 12 18.527 -3.371 -3.573 125 HZ1 LYS 12 HZ1 LYS 12 20.499 -4.350 -3.658 126 HZ2 LYS 12 HZ2 LYS 12 20.013 -5.105 -5.101 127 HZ3 LYS 12 HZ3 LYS 12 19.817 -5.902 -3.613 128 H GLY 13 HN GLY 13 16.240 -6.488 0.211 129 HA2 GLY 13 HA2 GLY 13 17.556 -6.537 2.461 130 HA3 GLY 13 HA1 GLY 13 16.064 -5.830 3.073 131 HA PRO 14 HA PRO 14 14.262 -9.805 3.511 132 HB2 PRO 14 HB2 PRO 14 11.708 -9.461 2.571 133 HB3 PRO 14 HB1 PRO 14 12.277 -8.818 4.123 134 HG2 PRO 14 HG2 PRO 14 11.915 -7.432 1.518 135 HG3 PRO 14 HG1 PRO 14 11.597 -6.853 3.163 136 HD2 PRO 14 HD2 PRO 14 13.828 -6.144 1.736 137 HD3 PRO 14 HD1 PRO 14 13.793 -6.225 3.512 138 H MET 15 HN MET 15 13.165 -11.636 2.375 139 HA MET 15 HA MET 15 14.340 -12.783 0.331 140 HB2 MET 15 HB2 MET 15 11.428 -12.671 0.977 141 HB3 MET 15 HB1 MET 15 11.950 -13.531 -0.471 142 HG2 MET 15 HG2 MET 15 11.832 -15.004 1.549 143 HG3 MET 15 HG1 MET 15 13.446 -14.932 0.842 144 HE1 MET 15 HE1 MET 15 11.855 -13.153 4.705 145 HE2 MET 15 HE2 MET 15 11.662 -14.845 4.255 146 HE3 MET 15 HE3 MET 15 10.977 -13.585 3.231 147 HA PRO 16 HA PRO 16 13.536 -9.611 -2.884 148 HB2 PRO 16 HB2 PRO 16 16.009 -9.568 -3.982 149 HB3 PRO 16 HB1 PRO 16 15.623 -8.696 -2.486 150 HG2 PRO 16 HG2 PRO 16 17.131 -11.208 -2.873 151 HG3 PRO 16 HG1 PRO 16 17.308 -9.960 -1.632 152 HD2 PRO 16 HD2 PRO 16 15.971 -12.437 -1.335 153 HD3 PRO 16 HD1 PRO 16 15.917 -11.069 -0.206 154 H PHE 17 HN PHE 17 13.719 -12.802 -2.878 155 HA PHE 17 HA PHE 17 14.145 -14.461 -4.571 156 HB2 PHE 17 HB2 PHE 17 11.857 -14.594 -4.102 157 HB3 PHE 17 HB1 PHE 17 11.517 -13.029 -4.842 158 HD1 PHE 17 HD1 PHE 17 12.617 -16.512 -5.607 159 HD2 PHE 17 HD2 PHE 17 10.951 -12.860 -7.135 160 HE1 PHE 17 HE1 PHE 17 12.141 -17.634 -7.767 161 HE2 PHE 17 HE2 PHE 17 10.474 -13.982 -9.295 162 HZ PHE 17 HZ PHE 17 11.068 -16.369 -9.611 Start of MODEL 15 1 H1 LYS 1 HT1 LYS 1 13.353 -0.593 11.468 2 H2 LYS 1 HT2 LYS 1 14.550 -0.691 12.671 3 H3 LYS 1 HT3 LYS 1 14.248 -2.022 11.659 4 HA LYS 1 HA LYS 1 16.290 -0.721 11.098 5 HB2 LYS 1 HB2 LYS 1 14.328 -0.587 8.829 6 HB3 LYS 1 HB1 LYS 1 16.003 -1.142 8.822 7 HG2 LYS 1 HG2 LYS 1 15.258 -3.078 10.282 8 HG3 LYS 1 HG1 LYS 1 13.596 -2.576 9.969 9 HD2 LYS 1 HD2 LYS 1 14.511 -2.609 7.437 10 HD3 LYS 1 HD1 LYS 1 15.571 -3.836 8.134 11 HE2 LYS 1 HE2 LYS 1 13.709 -5.098 7.467 12 HE3 LYS 1 HE1 LYS 1 13.372 -4.793 9.170 13 HZ1 LYS 1 HZ1 LYS 1 11.689 -3.401 8.684 14 HZ2 LYS 1 HZ2 LYS 1 11.645 -4.272 7.227 15 HZ3 LYS 1 HZ3 LYS 1 12.443 -2.774 7.300 16 H PHE 2 HN PHE 2 17.124 1.210 10.231 17 HA PHE 2 HA PHE 2 15.464 3.438 9.543 18 HB2 PHE 2 HB2 PHE 2 15.196 3.407 12.027 19 HB3 PHE 2 HB1 PHE 2 16.939 3.627 12.179 20 HD1 PHE 2 HD1 PHE 2 13.836 5.162 10.806 21 HD2 PHE 2 HD2 PHE 2 17.944 5.764 11.902 22 HE1 PHE 2 HE1 PHE 2 13.558 7.608 10.502 23 HE2 PHE 2 HE2 PHE 2 17.667 8.209 11.598 24 HZ PHE 2 HZ PHE 2 15.474 9.132 10.899 25 H ARG 3 HN ARG 3 18.148 1.742 9.239 26 HA ARG 3 HA ARG 3 20.459 3.025 9.315 27 HB2 ARG 3 HB2 ARG 3 19.422 1.904 6.707 28 HB3 ARG 3 HB1 ARG 3 21.108 2.043 7.207 29 HG2 ARG 3 HG2 ARG 3 20.970 0.031 8.197 30 HG3 ARG 3 HG1 ARG 3 19.722 0.660 9.275 31 HD2 ARG 3 HD2 ARG 3 17.990 0.118 7.639 32 HD3 ARG 3 HD1 ARG 3 19.211 -0.422 6.490 33 HE ARG 3 HE ARG 3 19.591 -1.923 8.802 34 HH11 ARG 3 HH21 ARG 3 17.111 -1.330 6.464 35 HH12 ARG 3 HH22 ARG 3 16.407 -2.906 6.608 36 HH21 ARG 3 HH11 ARG 3 18.674 -3.991 8.995 37 HH22 ARG 3 HH12 ARG 3 17.291 -4.412 8.041 38 H ARG 4 HN ARG 4 20.422 5.243 9.423 39 HA ARG 4 HA ARG 4 19.246 7.249 8.233 40 HB2 ARG 4 HB2 ARG 4 21.566 8.349 7.875 41 HB3 ARG 4 HB1 ARG 4 21.096 7.868 9.504 42 HG2 ARG 4 HG2 ARG 4 22.425 5.736 7.956 43 HG3 ARG 4 HG1 ARG 4 23.445 7.137 8.289 44 HD2 ARG 4 HD2 ARG 4 23.147 6.933 10.637 45 HD3 ARG 4 HD1 ARG 4 21.790 5.827 10.448 46 HE ARG 4 HE ARG 4 24.262 4.815 9.342 47 HH11 ARG 4 HH21 ARG 4 22.289 5.196 12.160 48 HH12 ARG 4 HH22 ARG 4 22.968 3.835 12.989 49 HH21 ARG 4 HH11 ARG 4 25.159 3.030 10.425 50 HH22 ARG 4 HH12 ARG 4 24.593 2.609 12.006 51 H GLN 5 HN GLN 5 22.227 7.004 6.512 52 HA GLN 5 HA GLN 5 20.756 7.169 3.979 53 HB2 GLN 5 HB2 GLN 5 23.247 8.259 5.011 54 HB3 GLN 5 HB1 GLN 5 23.472 7.484 3.441 55 HG2 GLN 5 HG2 GLN 5 21.251 9.461 4.008 56 HG3 GLN 5 HG1 GLN 5 22.812 9.931 3.338 57 HE21 GLN 5 HE21 GLN 5 19.765 8.329 2.615 58 HE22 GLN 5 HE22 GLN 5 20.068 8.100 0.960 59 H ARG 6 HN ARG 6 23.975 5.855 4.621 60 HA ARG 6 HA ARG 6 24.507 4.047 2.851 61 HB2 ARG 6 HB2 ARG 6 24.420 3.171 5.737 62 HB3 ARG 6 HB1 ARG 6 25.499 2.578 4.474 63 HG2 ARG 6 HG2 ARG 6 26.204 5.081 4.240 64 HG3 ARG 6 HG1 ARG 6 25.496 5.257 5.846 65 HD2 ARG 6 HD2 ARG 6 26.947 3.116 6.379 66 HD3 ARG 6 HD1 ARG 6 27.885 3.660 4.992 67 HE ARG 6 HE ARG 6 27.452 5.840 6.747 68 HH11 ARG 6 HH21 ARG 6 29.163 2.845 6.470 69 HH12 ARG 6 HH22 ARG 6 30.474 3.341 7.488 70 HH21 ARG 6 HH11 ARG 6 29.168 6.496 8.084 71 HH22 ARG 6 HH12 ARG 6 30.476 5.407 8.402 72 HA PRO 7 HA PRO 7 20.586 1.655 2.973 73 HB2 PRO 7 HB2 PRO 7 20.140 1.543 0.301 74 HB3 PRO 7 HB1 PRO 7 19.698 2.954 1.282 75 HG2 PRO 7 HG2 PRO 7 21.953 2.589 -0.594 76 HG3 PRO 7 HG1 PRO 7 21.053 4.053 -0.174 77 HD2 PRO 7 HD2 PRO 7 23.587 3.314 0.829 78 HD3 PRO 7 HD1 PRO 7 22.542 4.601 1.465 79 H ARG 8 HN ARG 8 23.622 0.908 2.483 80 HA ARG 8 HA ARG 8 23.206 -1.617 1.043 81 HB2 ARG 8 HB2 ARG 8 25.794 -0.487 2.109 82 HB3 ARG 8 HB1 ARG 8 25.593 -1.762 0.907 83 HG2 ARG 8 HG2 ARG 8 24.816 1.152 0.586 84 HG3 ARG 8 HG1 ARG 8 26.151 0.330 -0.222 85 HD2 ARG 8 HD2 ARG 8 23.199 0.046 -0.680 86 HD3 ARG 8 HD1 ARG 8 24.492 0.248 -1.858 87 HE ARG 8 HE ARG 8 23.611 -2.251 -0.656 88 HH11 ARG 8 HH21 ARG 8 26.070 -0.513 -2.361 89 HH12 ARG 8 HH22 ARG 8 26.787 -1.931 -3.050 90 HH21 ARG 8 HH11 ARG 8 24.543 -4.113 -1.560 91 HH22 ARG 8 HH12 ARG 8 25.923 -3.969 -2.597 92 H LEU 9 HN LEU 9 22.464 -0.778 3.955 93 HA LEU 9 HA LEU 9 23.933 -2.834 5.438 94 HB2 LEU 9 HB2 LEU 9 22.388 -0.417 6.123 95 HB3 LEU 9 HB1 LEU 9 22.154 -1.778 7.220 96 HG LEU 9 HG LEU 9 24.919 -0.923 6.365 97 HD11 LEU 9 HD11 LEU 9 25.016 0.393 8.479 98 HD12 LEU 9 HD12 LEU 9 23.289 0.120 8.701 99 HD13 LEU 9 HD13 LEU 9 23.862 1.062 7.325 100 HD21 LEU 9 HD21 LEU 9 24.005 -3.102 7.762 101 HD22 LEU 9 HD22 LEU 9 24.353 -1.971 9.068 102 HD23 LEU 9 HD23 LEU 9 25.623 -2.423 7.931 103 H SER 10 HN SER 10 23.058 -4.639 4.391 104 HA SER 10 HA SER 10 21.520 -6.410 5.319 105 HB2 SER 10 HB2 SER 10 19.675 -5.040 6.035 106 HB3 SER 10 HB1 SER 10 19.491 -4.344 4.422 107 HG SER 10 HG SER 10 18.133 -6.267 5.218 108 H HIS 11 HN HIS 11 22.217 -4.598 2.557 109 HA HIS 11 HA HIS 11 22.565 -5.230 0.376 110 HB2 HIS 11 HB2 HIS 11 21.690 -8.034 0.976 111 HB3 HIS 11 HB1 HIS 11 22.951 -7.467 -0.118 112 HD2 HIS 11 HD2 HIS 11 23.684 -9.627 2.354 113 HE1 HIS 11 HE1 HIS 11 25.675 -6.303 4.033 114 HE2 HIS 11 HE2 HIS 11 25.459 -8.832 4.098 115 H LYS 12 HN LYS 12 20.158 -4.112 1.139 116 HA LYS 12 HA LYS 12 18.307 -3.554 -0.237 117 HB2 LYS 12 HB2 LYS 12 19.061 -5.417 -1.863 118 HB3 LYS 12 HB1 LYS 12 17.923 -6.436 -0.977 119 HG2 LYS 12 HG2 LYS 12 16.415 -4.180 -1.405 120 HG3 LYS 12 HG1 LYS 12 17.409 -4.223 -2.860 121 HD2 LYS 12 HD2 LYS 12 16.757 -6.621 -3.175 122 HD3 LYS 12 HD1 LYS 12 15.655 -6.458 -1.808 123 HE2 LYS 12 HE2 LYS 12 14.147 -5.866 -3.413 124 HE3 LYS 12 HE1 LYS 12 14.931 -4.291 -3.291 125 HZ1 LYS 12 HZ1 LYS 12 16.555 -5.300 -5.006 126 HZ2 LYS 12 HZ2 LYS 12 15.045 -4.723 -5.531 127 HZ3 LYS 12 HZ3 LYS 12 15.295 -6.391 -5.318 128 H GLY 13 HN GLY 13 16.110 -5.539 -0.321 129 HA2 GLY 13 HA2 GLY 13 15.368 -5.358 2.524 130 HA3 GLY 13 HA1 GLY 13 14.237 -5.461 1.178 131 HA PRO 14 HA PRO 14 14.694 -9.632 3.349 132 HB2 PRO 14 HB2 PRO 14 11.797 -9.581 2.648 133 HB3 PRO 14 HB1 PRO 14 12.586 -10.094 4.152 134 HG2 PRO 14 HG2 PRO 14 11.274 -7.779 3.974 135 HG3 PRO 14 HG1 PRO 14 12.732 -7.956 4.963 136 HD2 PRO 14 HD2 PRO 14 12.399 -6.590 2.328 137 HD3 PRO 14 HD1 PRO 14 13.509 -6.214 3.665 138 H MET 15 HN MET 15 13.229 -11.664 2.373 139 HA MET 15 HA MET 15 14.329 -12.865 0.326 140 HB2 MET 15 HB2 MET 15 11.321 -12.611 0.434 141 HB3 MET 15 HB1 MET 15 12.253 -13.949 -0.239 142 HG2 MET 15 HG2 MET 15 13.220 -13.600 2.384 143 HG3 MET 15 HG1 MET 15 11.464 -13.490 2.505 144 HE1 MET 15 HE1 MET 15 11.697 -16.664 3.833 145 HE2 MET 15 HE2 MET 15 12.625 -15.177 4.019 146 HE3 MET 15 HE3 MET 15 13.431 -16.648 3.480 147 HA PRO 16 HA PRO 16 13.695 -9.504 -2.767 148 HB2 PRO 16 HB2 PRO 16 16.244 -10.322 -3.905 149 HB3 PRO 16 HB1 PRO 16 15.799 -8.774 -3.173 150 HG2 PRO 16 HG2 PRO 16 17.546 -10.553 -2.070 151 HG3 PRO 16 HG1 PRO 16 16.627 -9.348 -1.155 152 HD2 PRO 16 HD2 PRO 16 16.141 -12.285 -1.426 153 HD3 PRO 16 HD1 PRO 16 15.848 -11.208 -0.042 154 H PHE 17 HN PHE 17 14.657 -12.856 -3.096 155 HA PHE 17 HA PHE 17 14.114 -14.470 -4.636 156 HB2 PHE 17 HB2 PHE 17 11.824 -13.254 -4.276 157 HB3 PHE 17 HB1 PHE 17 12.119 -12.616 -5.893 158 HD1 PHE 17 HD2 PHE 17 12.174 -15.846 -3.989 159 HD2 PHE 17 HD1 PHE 17 11.500 -13.895 -7.756 160 HE1 PHE 17 HE2 PHE 17 11.428 -17.998 -4.970 161 HE2 PHE 17 HE1 PHE 17 10.754 -16.046 -8.737 162 HZ PHE 17 HZ PHE 17 10.718 -18.098 -7.345 Start of MODEL 16 1 H1 LYS 1 HT1 LYS 1 0.165 -27.587 -5.263 2 H2 LYS 1 HT2 LYS 1 -0.428 -26.203 -6.048 3 H3 LYS 1 HT3 LYS 1 -0.652 -27.737 -6.742 4 HA LYS 1 HA LYS 1 -2.643 -26.721 -5.586 5 HB2 LYS 1 HB2 LYS 1 -2.224 -29.188 -6.176 6 HB3 LYS 1 HB1 LYS 1 -1.766 -29.396 -4.485 7 HG2 LYS 1 HG2 LYS 1 -3.957 -28.533 -3.771 8 HG3 LYS 1 HG1 LYS 1 -4.419 -28.293 -5.457 9 HD2 LYS 1 HD2 LYS 1 -4.892 -30.487 -5.755 10 HD3 LYS 1 HD1 LYS 1 -3.435 -31.002 -4.903 11 HE2 LYS 1 HE2 LYS 1 -5.660 -31.618 -3.798 12 HE3 LYS 1 HE1 LYS 1 -4.486 -30.793 -2.773 13 HZ1 LYS 1 HZ1 LYS 1 -7.040 -30.011 -3.140 14 HZ2 LYS 1 HZ2 LYS 1 -6.212 -29.016 -4.240 15 HZ3 LYS 1 HZ3 LYS 1 -5.787 -29.006 -2.595 16 H PHE 2 HN PHE 2 -2.517 -25.127 -4.062 17 HA PHE 2 HA PHE 2 -2.302 -24.131 -2.001 18 HB2 PHE 2 HB2 PHE 2 -3.922 -25.878 -1.387 19 HB3 PHE 2 HB1 PHE 2 -2.596 -26.993 -1.056 20 HD1 PHE 2 HD1 PHE 2 -3.880 -23.604 -0.110 21 HD2 PHE 2 HD2 PHE 2 -1.638 -27.067 1.084 22 HE1 PHE 2 HE1 PHE 2 -3.678 -22.681 2.184 23 HE2 PHE 2 HE2 PHE 2 -1.436 -26.145 3.377 24 HZ PHE 2 HZ PHE 2 -2.456 -23.952 3.927 25 H ARG 3 HN ARG 3 0.040 -25.802 -3.367 26 HA ARG 3 HA ARG 3 1.963 -26.764 -1.826 27 HB2 ARG 3 HB2 ARG 3 1.983 -24.977 -4.138 28 HB3 ARG 3 HB1 ARG 3 3.439 -24.848 -3.150 29 HG2 ARG 3 HG2 ARG 3 3.814 -27.243 -3.289 30 HG3 ARG 3 HG1 ARG 3 2.281 -27.472 -4.129 31 HD2 ARG 3 HD2 ARG 3 3.972 -27.483 -5.819 32 HD3 ARG 3 HD1 ARG 3 3.172 -25.920 -5.936 33 HE ARG 3 HE ARG 3 5.894 -26.420 -4.991 34 HH11 ARG 3 HH21 ARG 3 3.229 -24.244 -5.369 35 HH12 ARG 3 HH22 ARG 3 4.193 -22.818 -5.190 36 HH21 ARG 3 HH11 ARG 3 7.161 -24.554 -4.751 37 HH22 ARG 3 HH12 ARG 3 6.417 -22.992 -4.839 38 H ARG 4 HN ARG 4 1.852 -26.189 0.341 39 HA ARG 4 HA ARG 4 1.637 -24.019 1.785 40 HB2 ARG 4 HB2 ARG 4 3.890 -24.797 2.994 41 HB3 ARG 4 HB1 ARG 4 2.394 -25.724 3.099 42 HG2 ARG 4 HG2 ARG 4 3.096 -27.212 1.347 43 HG3 ARG 4 HG1 ARG 4 4.482 -26.191 0.958 44 HD2 ARG 4 HD2 ARG 4 5.480 -26.657 3.138 45 HD3 ARG 4 HD1 ARG 4 4.068 -27.597 3.611 46 HE ARG 4 HE ARG 4 5.337 -28.557 1.197 47 HH11 ARG 4 HH21 ARG 4 5.280 -28.601 4.656 48 HH12 ARG 4 HH22 ARG 4 6.039 -30.153 4.787 49 HH21 ARG 4 HH11 ARG 4 6.331 -30.593 1.360 50 HH22 ARG 4 HH12 ARG 4 6.633 -31.281 2.920 51 H GLN 5 HN GLN 5 2.024 -22.022 0.882 52 HA GLN 5 HA GLN 5 4.749 -21.383 -0.005 53 HB2 GLN 5 HB2 GLN 5 2.049 -20.284 -0.501 54 HB3 GLN 5 HB1 GLN 5 3.349 -19.096 -0.394 55 HG2 GLN 5 HG2 GLN 5 4.633 -20.304 -2.091 56 HG3 GLN 5 HG1 GLN 5 3.395 -21.556 -2.165 57 HE21 GLN 5 HE21 GLN 5 2.171 -18.345 -1.712 58 HE22 GLN 5 HE22 GLN 5 1.666 -18.089 -3.313 59 H ARG 6 HN ARG 6 2.913 -21.281 2.769 60 HA ARG 6 HA ARG 6 2.941 -19.160 4.245 61 HB2 ARG 6 HB2 ARG 6 4.506 -21.626 5.010 62 HB3 ARG 6 HB1 ARG 6 3.997 -20.375 6.144 63 HG2 ARG 6 HG2 ARG 6 1.641 -20.763 5.521 64 HG3 ARG 6 HG1 ARG 6 2.147 -22.015 4.387 65 HD2 ARG 6 HD2 ARG 6 3.355 -22.547 6.930 66 HD3 ARG 6 HD1 ARG 6 1.630 -22.288 7.173 67 HE ARG 6 HE ARG 6 2.847 -24.535 5.867 68 HH11 ARG 6 HH21 ARG 6 0.089 -22.447 5.945 69 HH12 ARG 6 HH22 ARG 6 -0.993 -23.622 5.275 70 HH21 ARG 6 HH11 ARG 6 1.435 -26.081 4.985 71 HH22 ARG 6 HH12 ARG 6 -0.231 -25.679 4.732 72 HA PRO 7 HA PRO 7 7.167 -17.599 3.337 73 HB2 PRO 7 HB2 PRO 7 6.496 -15.044 2.741 74 HB3 PRO 7 HB1 PRO 7 6.354 -16.361 1.561 75 HG2 PRO 7 HG2 PRO 7 4.249 -14.972 3.105 76 HG3 PRO 7 HG1 PRO 7 4.180 -15.702 1.494 77 HD2 PRO 7 HD2 PRO 7 3.231 -16.861 3.891 78 HD3 PRO 7 HD1 PRO 7 3.441 -17.690 2.336 79 H ARG 8 HN ARG 8 5.549 -17.723 5.929 80 HA ARG 8 HA ARG 8 6.456 -15.262 7.253 81 HB2 ARG 8 HB2 ARG 8 4.602 -17.491 8.091 82 HB3 ARG 8 HB1 ARG 8 5.158 -16.244 9.208 83 HG2 ARG 8 HG2 ARG 8 4.218 -14.496 7.772 84 HG3 ARG 8 HG1 ARG 8 3.718 -15.708 6.593 85 HD2 ARG 8 HD2 ARG 8 2.206 -14.775 8.754 86 HD3 ARG 8 HD1 ARG 8 1.849 -16.182 7.755 87 HE ARG 8 HE ARG 8 3.563 -17.219 9.550 88 HH11 ARG 8 HH21 ARG 8 0.820 -15.134 9.868 89 HH12 ARG 8 HH22 ARG 8 0.396 -15.705 11.447 90 HH21 ARG 8 HH11 ARG 8 3.014 -17.972 11.621 91 HH22 ARG 8 HH12 ARG 8 1.639 -17.311 12.440 92 H LEU 9 HN LEU 9 8.533 -16.897 6.440 93 HA LEU 9 HA LEU 9 9.347 -18.451 8.788 94 HB2 LEU 9 HB2 LEU 9 10.098 -18.368 5.934 95 HB3 LEU 9 HB1 LEU 9 11.445 -18.617 7.041 96 HG LEU 9 HG LEU 9 10.350 -20.747 6.267 97 HD11 LEU 9 HD11 LEU 9 11.120 -19.973 8.898 98 HD12 LEU 9 HD12 LEU 9 11.145 -21.588 8.193 99 HD13 LEU 9 HD13 LEU 9 9.713 -21.023 9.050 100 HD21 LEU 9 HD21 LEU 9 8.129 -21.175 6.599 101 HD22 LEU 9 HD22 LEU 9 8.007 -19.417 6.617 102 HD23 LEU 9 HD23 LEU 9 8.087 -20.311 8.136 103 H SER 10 HN SER 10 11.478 -16.641 6.689 104 HA SER 10 HA SER 10 12.518 -14.524 7.147 105 HB2 SER 10 HB2 SER 10 12.928 -13.723 9.341 106 HB3 SER 10 HB1 SER 10 11.262 -14.283 9.332 107 HG SER 10 HG SER 10 13.088 -14.993 10.997 108 H HIS 11 HN HIS 11 14.696 -14.363 6.939 109 HA HIS 11 HA HIS 11 16.490 -16.214 8.246 110 HB2 HIS 11 HB2 HIS 11 15.422 -16.982 5.762 111 HB3 HIS 11 HB1 HIS 11 17.056 -16.414 5.423 112 HD2 HIS 11 HD2 HIS 11 19.114 -18.049 6.444 113 HE1 HIS 11 HE1 HIS 11 16.604 -20.901 8.284 114 HE2 HIS 11 HE2 HIS 11 19.004 -20.359 7.655 115 H LYS 12 HN LYS 12 15.738 -13.373 6.657 116 HA LYS 12 HA LYS 12 17.011 -11.379 6.912 117 HB2 LYS 12 HB2 LYS 12 18.891 -12.729 8.011 118 HB3 LYS 12 HB1 LYS 12 19.535 -12.933 6.376 119 HG2 LYS 12 HG2 LYS 12 19.373 -10.403 6.137 120 HG3 LYS 12 HG1 LYS 12 19.064 -10.349 7.873 121 HD2 LYS 12 HD2 LYS 12 21.238 -11.927 7.895 122 HD3 LYS 12 HD1 LYS 12 21.571 -11.027 6.415 123 HE2 LYS 12 HE2 LYS 12 22.557 -9.687 8.078 124 HE3 LYS 12 HE1 LYS 12 20.986 -8.923 7.832 125 HZ1 LYS 12 HZ1 LYS 12 21.702 -9.392 10.209 126 HZ2 LYS 12 HZ2 LYS 12 21.383 -11.025 9.871 127 HZ3 LYS 12 HZ3 LYS 12 20.139 -9.874 9.765 128 H GLY 13 HN GLY 13 17.532 -9.995 5.235 129 HA2 GLY 13 HA2 GLY 13 18.334 -9.513 3.029 130 HA3 GLY 13 HA1 GLY 13 18.010 -11.185 2.581 131 HA PRO 14 HA PRO 14 14.383 -8.285 1.544 132 HB2 PRO 14 HB2 PRO 14 14.759 -8.093 -1.159 133 HB3 PRO 14 HB1 PRO 14 15.444 -6.942 0.003 134 HG2 PRO 14 HG2 PRO 14 16.746 -9.227 -1.390 135 HG3 PRO 14 HG1 PRO 14 17.385 -7.617 -1.017 136 HD2 PRO 14 HD2 PRO 14 18.007 -9.847 0.452 137 HD3 PRO 14 HD1 PRO 14 17.988 -8.204 1.132 138 H MET 15 HN MET 15 12.720 -9.673 1.701 139 HA MET 15 HA MET 15 12.299 -12.207 1.192 140 HB2 MET 15 HB2 MET 15 10.554 -9.871 0.950 141 HB3 MET 15 HB1 MET 15 9.987 -11.280 0.048 142 HG2 MET 15 HG2 MET 15 10.109 -12.668 2.035 143 HG3 MET 15 HG1 MET 15 10.851 -11.356 2.951 144 HE1 MET 15 HE1 MET 15 7.096 -12.079 4.180 145 HE2 MET 15 HE2 MET 15 8.788 -12.150 4.664 146 HE3 MET 15 HE3 MET 15 8.200 -13.211 3.386 147 HA PRO 16 HA PRO 16 11.432 -11.957 -3.554 148 HB2 PRO 16 HB2 PRO 16 12.193 -9.621 -4.814 149 HB3 PRO 16 HB1 PRO 16 10.545 -9.971 -4.264 150 HG2 PRO 16 HG2 PRO 16 12.667 -8.332 -2.971 151 HG3 PRO 16 HG1 PRO 16 10.922 -8.039 -3.082 152 HD2 PRO 16 HD2 PRO 16 12.055 -8.977 -0.818 153 HD3 PRO 16 HD1 PRO 16 10.426 -9.468 -1.327 154 H PHE 17 HN PHE 17 13.974 -12.002 -1.843 155 HA PHE 17 HA PHE 17 16.336 -11.781 -2.207 156 HB2 PHE 17 HB2 PHE 17 14.967 -14.221 -3.110 157 HB3 PHE 17 HB1 PHE 17 16.614 -14.043 -3.713 158 HD1 PHE 17 HD2 PHE 17 14.533 -14.119 -0.632 159 HD2 PHE 17 HD1 PHE 17 18.501 -14.273 -2.269 160 HE1 PHE 17 HE2 PHE 17 15.419 -14.806 1.581 161 HE2 PHE 17 HE1 PHE 17 19.387 -14.960 -0.056 162 HZ PHE 17 HZ PHE 17 17.847 -15.225 1.868 Start of MODEL 17 1 H1 LYS 1 HT1 LYS 1 22.248 -16.252 -15.086 2 H2 LYS 1 HT2 LYS 1 21.693 -16.128 -13.485 3 H3 LYS 1 HT3 LYS 1 22.265 -14.750 -14.299 4 HA LYS 1 HA LYS 1 20.247 -15.813 -15.880 5 HB2 LYS 1 HB2 LYS 1 19.451 -15.501 -12.968 6 HB3 LYS 1 HB1 LYS 1 18.353 -15.808 -14.316 7 HG2 LYS 1 HG2 LYS 1 19.874 -17.883 -14.764 8 HG3 LYS 1 HG1 LYS 1 20.403 -17.645 -13.098 9 HD2 LYS 1 HD2 LYS 1 17.825 -17.513 -12.596 10 HD3 LYS 1 HD1 LYS 1 17.678 -18.370 -14.132 11 HE2 LYS 1 HE2 LYS 1 17.887 -20.177 -12.707 12 HE3 LYS 1 HE1 LYS 1 19.589 -19.884 -13.058 13 HZ1 LYS 1 HZ1 LYS 1 18.203 -19.657 -10.590 14 HZ2 LYS 1 HZ2 LYS 1 18.966 -18.192 -10.985 15 HZ3 LYS 1 HZ3 LYS 1 19.872 -19.625 -10.889 16 H PHE 2 HN PHE 2 21.811 -13.676 -16.128 17 HA PHE 2 HA PHE 2 21.867 -11.390 -16.371 18 HB2 PHE 2 HB2 PHE 2 19.860 -11.876 -17.709 19 HB3 PHE 2 HB1 PHE 2 18.862 -11.745 -16.261 20 HD1 PHE 2 HD1 PHE 2 21.334 -9.829 -18.317 21 HD2 PHE 2 HD2 PHE 2 18.025 -9.656 -15.583 22 HE1 PHE 2 HE1 PHE 2 21.212 -7.371 -18.621 23 HE2 PHE 2 HE2 PHE 2 17.904 -7.198 -15.887 24 HZ PHE 2 HZ PHE 2 19.497 -6.055 -17.406 25 H ARG 3 HN ARG 3 21.257 -12.779 -13.590 26 HA ARG 3 HA ARG 3 19.934 -11.416 -11.749 27 HB2 ARG 3 HB2 ARG 3 22.376 -11.457 -10.489 28 HB3 ARG 3 HB1 ARG 3 21.259 -12.818 -10.590 29 HG2 ARG 3 HG2 ARG 3 22.388 -13.735 -12.482 30 HG3 ARG 3 HG1 ARG 3 23.312 -12.254 -12.738 31 HD2 ARG 3 HD2 ARG 3 23.682 -13.345 -10.052 32 HD3 ARG 3 HD1 ARG 3 24.168 -14.479 -11.309 33 HE ARG 3 HE ARG 3 25.166 -11.771 -11.657 34 HH11 ARG 3 HH21 ARG 3 25.652 -14.934 -10.339 35 HH12 ARG 3 HH22 ARG 3 27.377 -14.791 -10.270 36 HH21 ARG 3 HH11 ARG 3 27.428 -11.578 -11.574 37 HH22 ARG 3 HH12 ARG 3 28.382 -12.891 -10.971 38 H ARG 4 HN ARG 4 19.442 -9.291 -12.199 39 HA ARG 4 HA ARG 4 20.642 -7.135 -13.062 40 HB2 ARG 4 HB2 ARG 4 18.506 -6.974 -11.947 41 HB3 ARG 4 HB1 ARG 4 19.259 -7.266 -10.380 42 HG2 ARG 4 HG2 ARG 4 20.015 -5.128 -10.204 43 HG3 ARG 4 HG1 ARG 4 20.451 -5.043 -11.911 44 HD2 ARG 4 HD2 ARG 4 18.164 -4.627 -12.549 45 HD3 ARG 4 HD1 ARG 4 17.595 -4.947 -10.913 46 HE ARG 4 HE ARG 4 18.847 -2.503 -11.867 47 HH11 ARG 4 HH21 ARG 4 17.969 -4.505 -9.185 48 HH12 ARG 4 HH22 ARG 4 17.986 -3.209 -8.034 49 HH21 ARG 4 HH11 ARG 4 18.874 -0.799 -10.364 50 HH22 ARG 4 HH12 ARG 4 18.499 -1.112 -8.702 51 H GLN 5 HN GLN 5 20.841 -6.799 -9.632 52 HA GLN 5 HA GLN 5 23.687 -6.130 -9.878 53 HB2 GLN 5 HB2 GLN 5 23.383 -5.065 -7.666 54 HB3 GLN 5 HB1 GLN 5 22.247 -4.441 -8.862 55 HG2 GLN 5 HG2 GLN 5 20.623 -4.927 -7.371 56 HG3 GLN 5 HG1 GLN 5 20.903 -6.617 -7.786 57 HE21 GLN 5 HE21 GLN 5 20.832 -7.688 -5.789 58 HE22 GLN 5 HE22 GLN 5 21.754 -7.245 -4.434 59 H ARG 6 HN ARG 6 24.844 -7.963 -9.734 60 HA ARG 6 HA ARG 6 24.705 -10.356 -8.769 61 HB2 ARG 6 HB2 ARG 6 26.933 -8.622 -7.709 62 HB3 ARG 6 HB1 ARG 6 26.990 -10.342 -8.094 63 HG2 ARG 6 HG2 ARG 6 26.430 -9.727 -10.487 64 HG3 ARG 6 HG1 ARG 6 26.668 -8.039 -10.033 65 HD2 ARG 6 HD2 ARG 6 28.936 -9.164 -9.023 66 HD3 ARG 6 HD1 ARG 6 28.663 -10.184 -10.432 67 HE ARG 6 HE ARG 6 29.144 -8.355 -11.796 68 HH11 ARG 6 HH21 ARG 6 28.669 -7.403 -8.502 69 HH12 ARG 6 HH22 ARG 6 29.225 -5.780 -8.747 70 HH21 ARG 6 HH11 ARG 6 29.873 -6.229 -12.124 71 HH22 ARG 6 HH12 ARG 6 29.907 -5.116 -10.797 72 HA PRO 7 HA PRO 7 23.262 -9.423 -4.505 73 HB2 PRO 7 HB2 PRO 7 21.213 -11.193 -4.416 74 HB3 PRO 7 HB1 PRO 7 21.060 -9.603 -5.185 75 HG2 PRO 7 HG2 PRO 7 21.343 -12.276 -6.415 76 HG3 PRO 7 HG1 PRO 7 20.497 -10.839 -7.007 77 HD2 PRO 7 HD2 PRO 7 23.054 -11.723 -7.825 78 HD3 PRO 7 HD1 PRO 7 22.327 -10.141 -8.176 79 H ARG 8 HN ARG 8 25.245 -11.513 -5.665 80 HA ARG 8 HA ARG 8 24.906 -13.667 -3.697 81 HB2 ARG 8 HB2 ARG 8 26.263 -13.386 -6.298 82 HB3 ARG 8 HB1 ARG 8 27.167 -14.298 -5.089 83 HG2 ARG 8 HG2 ARG 8 25.397 -15.867 -4.799 84 HG3 ARG 8 HG1 ARG 8 24.250 -14.843 -5.662 85 HD2 ARG 8 HD2 ARG 8 25.259 -15.277 -7.756 86 HD3 ARG 8 HD1 ARG 8 26.733 -15.891 -7.013 87 HE ARG 8 HE ARG 8 25.689 -17.960 -6.753 88 HH11 ARG 8 HH21 ARG 8 23.422 -15.480 -7.585 89 HH12 ARG 8 HH22 ARG 8 22.114 -16.579 -7.870 90 HH21 ARG 8 HH11 ARG 8 23.978 -19.407 -7.127 91 HH22 ARG 8 HH12 ARG 8 22.429 -18.803 -7.611 92 H LEU 9 HN LEU 9 25.988 -10.721 -3.431 93 HA LEU 9 HA LEU 9 28.612 -11.306 -2.261 94 HB2 LEU 9 HB2 LEU 9 27.342 -8.988 -3.444 95 HB3 LEU 9 HB1 LEU 9 27.994 -8.604 -1.851 96 HG LEU 9 HG LEU 9 30.170 -9.567 -2.506 97 HD11 LEU 9 HD11 LEU 9 28.555 -10.577 -4.700 98 HD12 LEU 9 HD12 LEU 9 30.169 -11.070 -4.188 99 HD13 LEU 9 HD13 LEU 9 29.972 -9.716 -5.302 100 HD21 LEU 9 HD21 LEU 9 28.899 -7.246 -3.734 101 HD22 LEU 9 HD22 LEU 9 30.198 -7.886 -4.741 102 HD23 LEU 9 HD23 LEU 9 30.527 -7.408 -3.076 103 H SER 10 HN SER 10 25.573 -9.720 -1.354 104 HA SER 10 HA SER 10 24.556 -10.601 0.787 105 HB2 SER 10 HB2 SER 10 25.884 -9.938 2.838 106 HB3 SER 10 HB1 SER 10 26.535 -11.307 1.948 107 HG SER 10 HG SER 10 27.758 -9.079 2.573 108 H HIS 11 HN HIS 11 24.064 -8.549 -0.909 109 HA HIS 11 HA HIS 11 24.401 -5.979 0.320 110 HB2 HIS 11 HB2 HIS 11 23.599 -6.926 -2.187 111 HB3 HIS 11 HB1 HIS 11 22.170 -6.132 -1.526 112 HD2 HIS 11 HD2 HIS 11 25.220 -5.094 -3.446 113 HE1 HIS 11 HE1 HIS 11 24.194 -1.690 -1.170 114 HE2 HIS 11 HE2 HIS 11 25.607 -2.534 -3.104 115 H LYS 12 HN LYS 12 22.533 -8.585 1.082 116 HA LYS 12 HA LYS 12 21.256 -8.106 3.255 117 HB2 LYS 12 HB2 LYS 12 19.832 -6.366 1.242 118 HB3 LYS 12 HB1 LYS 12 18.937 -7.098 2.562 119 HG2 LYS 12 HG2 LYS 12 21.457 -5.808 3.403 120 HG3 LYS 12 HG1 LYS 12 20.240 -4.703 2.762 121 HD2 LYS 12 HD2 LYS 12 18.636 -5.350 4.379 122 HD3 LYS 12 HD1 LYS 12 19.539 -6.801 4.814 123 HE2 LYS 12 HE2 LYS 12 19.774 -4.993 6.514 124 HE3 LYS 12 HE1 LYS 12 21.319 -5.444 5.793 125 HZ1 LYS 12 HZ1 LYS 12 21.563 -3.319 5.264 126 HZ2 LYS 12 HZ2 LYS 12 19.974 -2.942 5.736 127 HZ3 LYS 12 HZ3 LYS 12 20.287 -3.489 4.159 128 H GLY 13 HN GLY 13 18.767 -8.899 3.311 129 HA2 GLY 13 HA2 GLY 13 18.497 -11.082 1.335 130 HA3 GLY 13 HA1 GLY 13 18.365 -11.407 3.059 131 HA PRO 14 HA PRO 14 14.505 -8.767 2.110 132 HB2 PRO 14 HB2 PRO 14 14.154 -7.744 -0.381 133 HB3 PRO 14 HB1 PRO 14 15.127 -6.926 0.857 134 HG2 PRO 14 HG2 PRO 14 16.008 -8.558 -1.468 135 HG3 PRO 14 HG1 PRO 14 16.716 -7.082 -0.787 136 HD2 PRO 14 HD2 PRO 14 17.686 -9.627 -0.306 137 HD3 PRO 14 HD1 PRO 14 17.943 -8.239 0.773 138 H MET 15 HN MET 15 12.585 -9.776 1.814 139 HA MET 15 HA MET 15 12.070 -12.235 1.096 140 HB2 MET 15 HB2 MET 15 10.191 -11.098 1.789 141 HB3 MET 15 HB1 MET 15 10.382 -9.816 0.602 142 HG2 MET 15 HG2 MET 15 9.579 -11.177 -1.165 143 HG3 MET 15 HG1 MET 15 9.840 -12.659 -0.248 144 HE1 MET 15 HE1 MET 15 7.565 -12.709 -1.632 145 HE2 MET 15 HE2 MET 15 6.935 -11.066 -1.728 146 HE3 MET 15 HE3 MET 15 6.006 -12.311 -0.896 147 HA PRO 16 HA PRO 16 11.410 -11.482 -3.706 148 HB2 PRO 16 HB2 PRO 16 13.088 -9.377 -4.565 149 HB3 PRO 16 HB1 PRO 16 11.317 -9.352 -4.496 150 HG2 PRO 16 HG2 PRO 16 13.302 -8.267 -2.580 151 HG3 PRO 16 HG1 PRO 16 11.695 -7.660 -3.016 152 HD2 PRO 16 HD2 PRO 16 12.105 -8.899 -0.675 153 HD3 PRO 16 HD1 PRO 16 10.597 -9.132 -1.583 154 H PHE 17 HN PHE 17 14.556 -10.197 -2.584 155 HA PHE 17 HA PHE 17 16.694 -11.014 -2.771 156 HB2 PHE 17 HB2 PHE 17 15.390 -13.080 -1.827 157 HB3 PHE 17 HB1 PHE 17 15.615 -13.729 -3.451 158 HD1 PHE 17 HD1 PHE 17 17.311 -12.630 -0.369 159 HD2 PHE 17 HD2 PHE 17 17.836 -14.258 -4.309 160 HE1 PHE 17 HE1 PHE 17 19.648 -13.238 0.194 161 HE2 PHE 17 HE2 PHE 17 20.173 -14.865 -3.747 162 HZ PHE 17 HZ PHE 17 21.080 -14.355 -1.495 Start of MODEL 18 1 H1 LYS 1 HT1 LYS 1 8.361 -16.388 -5.063 2 H2 LYS 1 HT2 LYS 1 7.991 -15.648 -6.547 3 H3 LYS 1 HT3 LYS 1 7.929 -14.749 -5.107 4 HA LYS 1 HA LYS 1 10.352 -15.151 -4.824 5 HB2 LYS 1 HB2 LYS 1 10.602 -17.099 -6.233 6 HB3 LYS 1 HB1 LYS 1 9.957 -16.232 -7.628 7 HG2 LYS 1 HG2 LYS 1 11.874 -14.820 -7.764 8 HG3 LYS 1 HG1 LYS 1 12.441 -15.315 -6.168 9 HD2 LYS 1 HD2 LYS 1 12.950 -17.537 -6.956 10 HD3 LYS 1 HD1 LYS 1 12.171 -17.219 -8.507 11 HE2 LYS 1 HE2 LYS 1 13.856 -15.406 -8.917 12 HE3 LYS 1 HE1 LYS 1 14.682 -15.899 -7.439 13 HZ1 LYS 1 HZ1 LYS 1 14.112 -17.747 -9.687 14 HZ2 LYS 1 HZ2 LYS 1 15.110 -18.031 -8.341 15 HZ3 LYS 1 HZ3 LYS 1 15.572 -16.901 -9.523 16 H PHE 2 HN PHE 2 8.027 -13.800 -6.927 17 HA PHE 2 HA PHE 2 7.815 -11.729 -7.897 18 HB2 PHE 2 HB2 PHE 2 8.636 -11.111 -5.538 19 HB3 PHE 2 HB1 PHE 2 10.210 -10.857 -6.291 20 HD1 PHE 2 HD2 PHE 2 10.449 -9.179 -8.146 21 HD2 PHE 2 HD1 PHE 2 6.849 -9.550 -5.833 22 HE1 PHE 2 HE2 PHE 2 9.713 -6.945 -8.932 23 HE2 PHE 2 HE1 PHE 2 6.114 -7.316 -6.618 24 HZ PHE 2 HZ PHE 2 7.546 -6.013 -8.168 25 H ARG 3 HN ARG 3 8.325 -12.054 -9.995 26 HA ARG 3 HA ARG 3 10.453 -12.867 -11.339 27 HB2 ARG 3 HB2 ARG 3 9.195 -10.255 -12.167 28 HB3 ARG 3 HB1 ARG 3 9.814 -11.548 -13.195 29 HG2 ARG 3 HG2 ARG 3 8.029 -13.033 -12.033 30 HG3 ARG 3 HG1 ARG 3 7.297 -11.506 -11.538 31 HD2 ARG 3 HD2 ARG 3 6.233 -11.671 -13.550 32 HD3 ARG 3 HD1 ARG 3 7.737 -10.992 -14.164 33 HE ARG 3 HE ARG 3 8.267 -13.632 -14.222 34 HH11 ARG 3 HH21 ARG 3 5.540 -11.757 -15.231 35 HH12 ARG 3 HH22 ARG 3 5.104 -12.830 -16.519 36 HH21 ARG 3 HH11 ARG 3 7.703 -15.043 -15.910 37 HH22 ARG 3 HH12 ARG 3 6.329 -14.690 -16.904 38 H ARG 4 HN ARG 4 10.198 -9.357 -10.981 39 HA ARG 4 HA ARG 4 11.824 -7.936 -9.925 40 HB2 ARG 4 HB2 ARG 4 13.304 -9.911 -9.357 41 HB3 ARG 4 HB1 ARG 4 13.976 -9.767 -10.987 42 HG2 ARG 4 HG2 ARG 4 15.407 -8.272 -10.076 43 HG3 ARG 4 HG1 ARG 4 14.035 -7.162 -10.067 44 HD2 ARG 4 HD2 ARG 4 13.422 -7.970 -7.802 45 HD3 ARG 4 HD1 ARG 4 14.835 -9.021 -7.809 46 HE ARG 4 HE ARG 4 15.539 -6.286 -8.317 47 HH11 ARG 4 HH21 ARG 4 14.670 -8.589 -5.884 48 HH12 ARG 4 HH22 ARG 4 15.500 -7.761 -4.608 49 HH21 ARG 4 HH11 ARG 4 16.627 -5.194 -6.649 50 HH22 ARG 4 HH12 ARG 4 16.608 -5.839 -5.042 51 H GLN 5 HN GLN 5 12.485 -6.145 -11.010 52 HA GLN 5 HA GLN 5 12.413 -6.293 -13.941 53 HB2 GLN 5 HB2 GLN 5 12.164 -4.026 -11.969 54 HB3 GLN 5 HB1 GLN 5 12.382 -3.744 -13.697 55 HG2 GLN 5 HG2 GLN 5 10.290 -4.516 -14.229 56 HG3 GLN 5 HG1 GLN 5 10.284 -5.706 -12.929 57 HE21 GLN 5 HE21 GLN 5 10.719 -4.116 -10.666 58 HE22 GLN 5 HE22 GLN 5 9.450 -3.003 -10.497 59 H ARG 6 HN ARG 6 14.027 -3.634 -12.513 60 HA ARG 6 HA ARG 6 16.562 -4.537 -13.702 61 HB2 ARG 6 HB2 ARG 6 15.231 -1.928 -13.304 62 HB3 ARG 6 HB1 ARG 6 16.974 -1.926 -13.040 63 HG2 ARG 6 HG2 ARG 6 17.335 -2.926 -15.251 64 HG3 ARG 6 HG1 ARG 6 15.594 -3.014 -15.512 65 HD2 ARG 6 HD2 ARG 6 15.438 -0.813 -16.032 66 HD3 ARG 6 HD1 ARG 6 16.535 -0.339 -14.740 67 HE ARG 6 HE ARG 6 17.225 -0.629 -17.472 68 HH11 ARG 6 HH21 ARG 6 18.336 -1.377 -14.282 69 HH12 ARG 6 HH22 ARG 6 20.015 -1.307 -14.702 70 HH21 ARG 6 HH11 ARG 6 19.424 -0.528 -18.028 71 HH22 ARG 6 HH12 ARG 6 20.631 -0.826 -16.823 72 HA PRO 7 HA PRO 7 18.452 -5.000 -9.742 73 HB2 PRO 7 HB2 PRO 7 20.998 -4.079 -10.193 74 HB3 PRO 7 HB1 PRO 7 20.404 -5.648 -10.769 75 HG2 PRO 7 HG2 PRO 7 20.742 -3.093 -12.246 76 HG3 PRO 7 HG1 PRO 7 21.019 -4.757 -12.785 77 HD2 PRO 7 HD2 PRO 7 18.786 -3.315 -13.456 78 HD3 PRO 7 HD1 PRO 7 18.804 -5.088 -13.342 79 H ARG 8 HN ARG 8 20.022 -3.720 -8.195 80 HA ARG 8 HA ARG 8 20.736 -1.612 -7.293 81 HB2 ARG 8 HB2 ARG 8 18.144 -0.464 -8.367 82 HB3 ARG 8 HB1 ARG 8 19.379 0.391 -7.462 83 HG2 ARG 8 HG2 ARG 8 20.580 -0.971 -9.723 84 HG3 ARG 8 HG1 ARG 8 19.283 0.103 -10.255 85 HD2 ARG 8 HD2 ARG 8 21.560 0.893 -8.419 86 HD3 ARG 8 HD1 ARG 8 21.455 1.284 -10.133 87 HE ARG 8 HE ARG 8 19.173 2.156 -8.569 88 HH11 ARG 8 HH21 ARG 8 22.341 2.875 -9.762 89 HH12 ARG 8 HH22 ARG 8 22.138 4.592 -9.667 90 HH21 ARG 8 HH11 ARG 8 18.898 4.407 -8.443 91 HH22 ARG 8 HH12 ARG 8 20.189 5.460 -8.920 92 H LEU 9 HN LEU 9 20.092 -3.544 -5.833 93 HA LEU 9 HA LEU 9 17.939 -4.155 -4.469 94 HB2 LEU 9 HB2 LEU 9 20.666 -4.067 -3.809 95 HB3 LEU 9 HB1 LEU 9 19.820 -3.334 -2.446 96 HG LEU 9 HG LEU 9 18.252 -5.304 -2.452 97 HD11 LEU 9 HD11 LEU 9 18.321 -6.798 -4.134 98 HD12 LEU 9 HD12 LEU 9 20.031 -7.108 -3.828 99 HD13 LEU 9 HD13 LEU 9 19.552 -5.807 -4.918 100 HD21 LEU 9 HD21 LEU 9 19.808 -6.786 -1.321 101 HD22 LEU 9 HD22 LEU 9 20.272 -5.123 -0.960 102 HD23 LEU 9 HD23 LEU 9 21.177 -6.050 -2.155 103 H SER 10 HN SER 10 16.213 -3.108 -3.727 104 HA SER 10 HA SER 10 16.473 -0.306 -2.886 105 HB2 SER 10 HB2 SER 10 13.812 -0.815 -2.781 106 HB3 SER 10 HB1 SER 10 14.644 -0.265 -4.233 107 HG SER 10 HG SER 10 13.742 -2.066 -4.948 108 H HIS 11 HN HIS 11 14.970 0.319 -1.023 109 HA HIS 11 HA HIS 11 15.843 -0.680 1.367 110 HB2 HIS 11 HB2 HIS 11 13.228 0.610 0.612 111 HB3 HIS 11 HB1 HIS 11 13.569 0.137 2.277 112 HD2 HIS 11 HD2 HIS 11 16.362 1.712 -0.033 113 HE1 HIS 11 HE1 HIS 11 15.521 4.420 3.096 114 HE2 HIS 11 HE2 HIS 11 17.048 3.951 1.121 115 H LYS 12 HN LYS 12 12.804 -1.598 -0.240 116 HA LYS 12 HA LYS 12 11.499 -3.330 1.177 117 HB2 LYS 12 HB2 LYS 12 12.601 -4.049 -1.541 118 HB3 LYS 12 HB1 LYS 12 11.256 -4.870 -0.749 119 HG2 LYS 12 HG2 LYS 12 10.088 -2.641 -0.593 120 HG3 LYS 12 HG1 LYS 12 11.375 -1.963 -1.590 121 HD2 LYS 12 HD2 LYS 12 9.556 -4.257 -2.380 122 HD3 LYS 12 HD1 LYS 12 9.439 -2.602 -2.977 123 HE2 LYS 12 HE2 LYS 12 11.980 -2.988 -3.610 124 HE3 LYS 12 HE1 LYS 12 11.508 -4.687 -3.569 125 HZ1 LYS 12 HZ1 LYS 12 10.781 -4.352 -5.630 126 HZ2 LYS 12 HZ2 LYS 12 10.867 -2.660 -5.491 127 HZ3 LYS 12 HZ3 LYS 12 9.492 -3.492 -4.941 128 H GLY 13 HN GLY 13 11.614 -5.276 2.199 129 HA2 GLY 13 HA2 GLY 13 13.965 -6.226 3.268 130 HA3 GLY 13 HA1 GLY 13 12.512 -7.203 3.086 131 HA PRO 14 HA PRO 14 15.987 -8.732 0.276 132 HB2 PRO 14 HB2 PRO 14 16.607 -11.027 1.612 133 HB3 PRO 14 HB1 PRO 14 17.387 -9.470 1.954 134 HG2 PRO 14 HG2 PRO 14 15.211 -10.861 3.429 135 HG3 PRO 14 HG1 PRO 14 16.586 -9.934 4.052 136 HD2 PRO 14 HD2 PRO 14 14.035 -8.918 3.867 137 HD3 PRO 14 HD1 PRO 14 15.499 -7.914 3.821 138 H MET 15 HN MET 15 13.282 -10.256 1.898 139 HA MET 15 HA MET 15 12.725 -12.605 0.888 140 HB2 MET 15 HB2 MET 15 11.041 -10.252 1.339 141 HB3 MET 15 HB1 MET 15 10.345 -11.429 0.220 142 HG2 MET 15 HG2 MET 15 10.521 -13.194 1.825 143 HG3 MET 15 HG1 MET 15 11.529 -12.214 2.890 144 HE1 MET 15 HE1 MET 15 10.945 -10.039 3.694 145 HE2 MET 15 HE2 MET 15 10.355 -10.996 5.051 146 HE3 MET 15 HE3 MET 15 9.391 -9.651 4.446 147 HA PRO 16 HA PRO 16 11.115 -10.855 -3.543 148 HB2 PRO 16 HB2 PRO 16 13.361 -8.888 -3.643 149 HB3 PRO 16 HB1 PRO 16 11.741 -8.786 -4.354 150 HG2 PRO 16 HG2 PRO 16 12.527 -7.542 -2.033 151 HG3 PRO 16 HG1 PRO 16 10.854 -7.894 -2.487 152 HD2 PRO 16 HD2 PRO 16 12.365 -9.024 -0.313 153 HD3 PRO 16 HD1 PRO 16 10.687 -9.365 -0.773 154 H PHE 17 HN PHE 17 14.592 -10.373 -2.856 155 HA PHE 17 HA PHE 17 15.196 -12.738 -4.521 156 HB2 PHE 17 HB2 PHE 17 15.608 -10.560 -5.734 157 HB3 PHE 17 HB1 PHE 17 16.831 -10.196 -4.517 158 HD1 PHE 17 HD1 PHE 17 15.852 -12.634 -7.152 159 HD2 PHE 17 HD2 PHE 17 18.983 -11.221 -4.574 160 HE1 PHE 17 HE1 PHE 17 17.494 -14.027 -8.383 161 HE2 PHE 17 HE2 PHE 17 20.624 -12.612 -5.804 162 HZ PHE 17 HZ PHE 17 19.880 -14.016 -7.709 Start of MODEL 19 1 H1 LYS 1 HT1 LYS 1 41.485 -11.007 -12.705 2 H2 LYS 1 HT2 LYS 1 41.560 -12.657 -13.101 3 H3 LYS 1 HT3 LYS 1 42.357 -12.076 -11.718 4 HA LYS 1 HA LYS 1 39.473 -12.483 -12.165 5 HB2 LYS 1 HB2 LYS 1 41.605 -13.421 -10.307 6 HB3 LYS 1 HB1 LYS 1 39.988 -13.220 -9.631 7 HG2 LYS 1 HG2 LYS 1 40.353 -15.515 -10.523 8 HG3 LYS 1 HG1 LYS 1 39.051 -14.673 -11.364 9 HD2 LYS 1 HD2 LYS 1 40.275 -14.427 -13.308 10 HD3 LYS 1 HD1 LYS 1 41.820 -14.410 -12.457 11 HE2 LYS 1 HE2 LYS 1 40.059 -16.853 -12.805 12 HE3 LYS 1 HE1 LYS 1 41.503 -16.504 -13.756 13 HZ1 LYS 1 HZ1 LYS 1 42.714 -17.416 -12.165 14 HZ2 LYS 1 HZ2 LYS 1 41.327 -17.711 -11.229 15 HZ3 LYS 1 HZ3 LYS 1 42.172 -16.247 -11.062 16 H PHE 2 HN PHE 2 38.349 -11.875 -9.914 17 HA PHE 2 HA PHE 2 39.241 -9.212 -9.041 18 HB2 PHE 2 HB2 PHE 2 37.683 -8.558 -10.676 19 HB3 PHE 2 HB1 PHE 2 36.594 -9.893 -10.301 20 HD1 PHE 2 HD1 PHE 2 37.974 -6.690 -9.000 21 HD2 PHE 2 HD2 PHE 2 34.938 -9.701 -8.598 22 HE1 PHE 2 HE1 PHE 2 36.752 -5.244 -7.397 23 HE2 PHE 2 HE2 PHE 2 33.715 -8.256 -6.996 24 HZ PHE 2 HZ PHE 2 34.623 -6.027 -6.396 25 H ARG 3 HN ARG 3 39.749 -9.978 -7.018 26 HA ARG 3 HA ARG 3 38.727 -11.765 -5.353 27 HB2 ARG 3 HB2 ARG 3 39.203 -8.907 -4.487 28 HB3 ARG 3 HB1 ARG 3 39.257 -10.337 -3.456 29 HG2 ARG 3 HG2 ARG 3 41.082 -9.806 -5.823 30 HG3 ARG 3 HG1 ARG 3 41.530 -9.634 -4.127 31 HD2 ARG 3 HD2 ARG 3 40.653 -12.136 -3.992 32 HD3 ARG 3 HD1 ARG 3 41.028 -12.122 -5.712 33 HE ARG 3 HE ARG 3 42.932 -12.032 -3.524 34 HH11 ARG 3 HH21 ARG 3 42.281 -11.380 -6.859 35 HH12 ARG 3 HH22 ARG 3 43.942 -11.460 -7.342 36 HH21 ARG 3 HH11 ARG 3 45.112 -12.143 -4.150 37 HH22 ARG 3 HH12 ARG 3 45.545 -11.892 -5.809 38 H ARG 4 HN ARG 4 36.555 -12.259 -5.737 39 HA ARG 4 HA ARG 4 34.277 -11.000 -5.979 40 HB2 ARG 4 HB2 ARG 4 33.274 -12.544 -4.164 41 HB3 ARG 4 HB1 ARG 4 34.082 -13.288 -5.545 42 HG2 ARG 4 HG2 ARG 4 36.005 -13.814 -4.295 43 HG3 ARG 4 HG1 ARG 4 35.617 -12.642 -3.034 44 HD2 ARG 4 HD2 ARG 4 35.176 -14.950 -2.272 45 HD3 ARG 4 HD1 ARG 4 33.692 -14.004 -2.342 46 HE ARG 4 HE ARG 4 33.760 -15.201 -4.780 47 HH11 ARG 4 HH21 ARG 4 34.135 -16.320 -1.527 48 HH12 ARG 4 HH22 ARG 4 33.486 -17.894 -1.848 49 HH21 ARG 4 HH11 ARG 4 32.909 -17.263 -5.208 50 HH22 ARG 4 HH12 ARG 4 32.792 -18.428 -3.931 51 H GLN 5 HN GLN 5 33.028 -9.473 -5.054 52 HA GLN 5 HA GLN 5 33.995 -8.248 -2.568 53 HB2 GLN 5 HB2 GLN 5 32.690 -7.289 -4.984 54 HB3 GLN 5 HB1 GLN 5 31.861 -6.734 -3.529 55 HG2 GLN 5 HG2 GLN 5 34.854 -6.517 -3.935 56 HG3 GLN 5 HG1 GLN 5 33.723 -5.216 -4.301 57 HE21 GLN 5 HE21 GLN 5 31.967 -5.240 -2.172 58 HE22 GLN 5 HE22 GLN 5 32.796 -4.992 -0.711 59 H ARG 6 HN ARG 6 33.216 -9.428 -0.908 60 HA ARG 6 HA ARG 6 31.231 -10.965 -0.292 61 HB2 ARG 6 HB2 ARG 6 31.548 -8.429 1.312 62 HB3 ARG 6 HB1 ARG 6 31.014 -10.006 1.894 63 HG2 ARG 6 HG2 ARG 6 33.460 -10.517 0.631 64 HG3 ARG 6 HG1 ARG 6 33.721 -9.013 1.515 65 HD2 ARG 6 HD2 ARG 6 32.826 -10.072 3.564 66 HD3 ARG 6 HD1 ARG 6 32.597 -11.577 2.680 67 HE ARG 6 HE ARG 6 35.060 -10.615 3.769 68 HH11 ARG 6 HH21 ARG 6 33.636 -12.312 1.109 69 HH12 ARG 6 HH22 ARG 6 35.055 -13.244 0.765 70 HH21 ARG 6 HH11 ARG 6 36.924 -11.834 3.323 71 HH22 ARG 6 HH12 ARG 6 36.916 -12.973 2.019 72 HA PRO 7 HA PRO 7 27.733 -8.426 -1.855 73 HB2 PRO 7 HB2 PRO 7 26.453 -10.374 -3.237 74 HB3 PRO 7 HB1 PRO 7 27.837 -9.489 -3.905 75 HG2 PRO 7 HG2 PRO 7 27.697 -12.236 -2.823 76 HG3 PRO 7 HG1 PRO 7 28.732 -11.570 -4.094 77 HD2 PRO 7 HD2 PRO 7 29.486 -12.042 -1.414 78 HD3 PRO 7 HD1 PRO 7 30.399 -11.098 -2.609 79 H ARG 8 HN ARG 8 28.079 -9.998 0.702 80 HA ARG 8 HA ARG 8 25.361 -11.032 1.113 81 HB2 ARG 8 HB2 ARG 8 26.234 -11.949 3.191 82 HB3 ARG 8 HB1 ARG 8 27.294 -12.395 1.855 83 HG2 ARG 8 HG2 ARG 8 28.700 -10.363 2.435 84 HG3 ARG 8 HG1 ARG 8 27.738 -10.215 3.906 85 HD2 ARG 8 HD2 ARG 8 28.419 -12.887 3.909 86 HD3 ARG 8 HD1 ARG 8 29.865 -12.130 3.245 87 HE ARG 8 HE ARG 8 29.151 -10.615 5.462 88 HH11 ARG 8 HH21 ARG 8 30.007 -13.887 4.730 89 HH12 ARG 8 HH22 ARG 8 30.731 -14.189 6.274 90 HH21 ARG 8 HH11 ARG 8 30.099 -11.004 7.489 91 HH22 ARG 8 HH12 ARG 8 30.783 -12.556 7.836 92 H LEU 9 HN LEU 9 26.081 -8.144 0.830 93 HA LEU 9 HA LEU 9 25.519 -7.098 3.509 94 HB2 LEU 9 HB2 LEU 9 27.263 -6.130 1.843 95 HB3 LEU 9 HB1 LEU 9 25.862 -5.422 1.038 96 HG LEU 9 HG LEU 9 25.290 -4.752 3.591 97 HD11 LEU 9 HD11 LEU 9 27.391 -5.800 4.417 98 HD12 LEU 9 HD12 LEU 9 27.345 -4.066 4.733 99 HD13 LEU 9 HD13 LEU 9 28.318 -4.694 3.403 100 HD21 LEU 9 HD21 LEU 9 26.942 -3.383 1.476 101 HD22 LEU 9 HD22 LEU 9 26.624 -2.574 3.010 102 HD23 LEU 9 HD23 LEU 9 25.282 -3.051 1.970 103 H SER 10 HN SER 10 24.360 -4.728 1.972 104 HA SER 10 HA SER 10 22.321 -4.226 0.792 105 HB2 SER 10 HB2 SER 10 21.669 -6.660 0.635 106 HB3 SER 10 HB1 SER 10 21.047 -6.527 2.282 107 HG SER 10 HG SER 10 19.500 -6.126 0.560 108 H HIS 11 HN HIS 11 23.286 -4.661 3.978 109 HA HIS 11 HA HIS 11 22.911 -3.372 5.852 110 HB2 HIS 11 HB2 HIS 11 22.399 -1.612 3.933 111 HB3 HIS 11 HB1 HIS 11 20.746 -1.808 4.517 112 HD2 HIS 11 HD2 HIS 11 24.117 -0.227 5.692 113 HE1 HIS 11 HE1 HIS 11 21.277 0.400 8.753 114 HE2 HIS 11 HE2 HIS 11 23.614 0.983 7.951 115 H LYS 12 HN LYS 12 20.927 -5.460 4.454 116 HA LYS 12 HA LYS 12 19.530 -6.939 5.678 117 HB2 LYS 12 HB2 LYS 12 18.333 -6.393 7.558 118 HB3 LYS 12 HB1 LYS 12 19.699 -5.306 7.728 119 HG2 LYS 12 HG2 LYS 12 18.114 -3.659 6.331 120 HG3 LYS 12 HG1 LYS 12 16.857 -4.708 6.978 121 HD2 LYS 12 HD2 LYS 12 17.647 -4.296 9.263 122 HD3 LYS 12 HD1 LYS 12 18.949 -3.280 8.644 123 HE2 LYS 12 HE2 LYS 12 16.152 -2.628 7.817 124 HE3 LYS 12 HE1 LYS 12 16.647 -2.217 9.459 125 HZ1 LYS 12 HZ1 LYS 12 18.699 -1.486 7.699 126 HZ2 LYS 12 HZ2 LYS 12 17.731 -0.479 8.667 127 HZ3 LYS 12 HZ3 LYS 12 17.244 -0.866 7.086 128 H GLY 13 HN GLY 13 17.215 -7.359 5.416 129 HA2 GLY 13 HA2 GLY 13 15.248 -5.826 4.376 130 HA3 GLY 13 HA1 GLY 13 16.250 -6.148 2.965 131 HA PRO 14 HA PRO 14 13.289 -9.725 3.854 132 HB2 PRO 14 HB2 PRO 14 11.562 -9.342 1.772 133 HB3 PRO 14 HB1 PRO 14 11.336 -8.599 3.366 134 HG2 PRO 14 HG2 PRO 14 12.413 -7.411 0.861 135 HG3 PRO 14 HG1 PRO 14 11.351 -6.697 2.086 136 HD2 PRO 14 HD2 PRO 14 14.049 -6.187 1.944 137 HD3 PRO 14 HD1 PRO 14 13.110 -6.091 3.449 138 H MET 15 HN MET 15 12.331 -11.110 1.681 139 HA MET 15 HA MET 15 14.814 -11.932 0.365 140 HB2 MET 15 HB2 MET 15 12.102 -13.259 0.509 141 HB3 MET 15 HB1 MET 15 13.533 -13.951 -0.256 142 HG2 MET 15 HG2 MET 15 14.203 -14.743 1.738 143 HG3 MET 15 HG1 MET 15 14.296 -13.090 2.349 144 HE1 MET 15 HE1 MET 15 13.131 -13.765 5.127 145 HE2 MET 15 HE2 MET 15 14.155 -14.834 4.172 146 HE3 MET 15 HE3 MET 15 12.671 -15.456 4.890 147 HA PRO 16 HA PRO 16 12.932 -9.784 -3.198 148 HB2 PRO 16 HB2 PRO 16 15.183 -9.477 -4.682 149 HB3 PRO 16 HB1 PRO 16 14.802 -8.436 -3.297 150 HG2 PRO 16 HG2 PRO 16 16.728 -10.678 -3.507 151 HG3 PRO 16 HG1 PRO 16 16.829 -9.180 -2.568 152 HD2 PRO 16 HD2 PRO 16 16.124 -11.681 -1.538 153 HD3 PRO 16 HD1 PRO 16 15.804 -10.119 -0.753 154 H PHE 17 HN PHE 17 15.516 -12.177 -3.841 155 HA PHE 17 HA PHE 17 15.614 -13.982 -5.255 156 HB2 PHE 17 HB2 PHE 17 13.917 -15.348 -4.754 157 HB3 PHE 17 HB1 PHE 17 12.963 -13.983 -4.181 158 HD1 PHE 17 HD1 PHE 17 13.976 -15.773 -7.306 159 HD2 PHE 17 HD2 PHE 17 11.069 -13.266 -5.380 160 HE1 PHE 17 HE1 PHE 17 12.487 -15.985 -9.278 161 HE2 PHE 17 HE2 PHE 17 9.580 -13.477 -7.351 162 HZ PHE 17 HZ PHE 17 10.288 -14.837 -9.301 Start of MODEL 20 1 H1 LYS 1 HT1 LYS 1 14.344 -9.918 -18.249 2 H2 LYS 1 HT2 LYS 1 13.636 -11.152 -17.321 3 H3 LYS 1 HT3 LYS 1 14.711 -11.540 -18.577 4 HA LYS 1 HA LYS 1 15.385 -10.126 -16.056 5 HB2 LYS 1 HB2 LYS 1 16.551 -12.728 -17.005 6 HB3 LYS 1 HB1 LYS 1 16.411 -12.107 -15.360 7 HG2 LYS 1 HG2 LYS 1 13.881 -12.304 -15.645 8 HG3 LYS 1 HG1 LYS 1 14.213 -13.229 -17.109 9 HD2 LYS 1 HD2 LYS 1 15.892 -14.405 -15.252 10 HD3 LYS 1 HD1 LYS 1 14.453 -14.039 -14.300 11 HE2 LYS 1 HE2 LYS 1 14.637 -15.696 -16.822 12 HE3 LYS 1 HE1 LYS 1 14.072 -16.204 -15.232 13 HZ1 LYS 1 HZ1 LYS 1 12.149 -15.831 -16.485 14 HZ2 LYS 1 HZ2 LYS 1 12.746 -14.386 -17.151 15 HZ3 LYS 1 HZ3 LYS 1 12.296 -14.447 -15.514 16 H PHE 2 HN PHE 2 18.064 -11.393 -16.450 17 HA PHE 2 HA PHE 2 19.199 -10.377 -18.860 18 HB2 PHE 2 HB2 PHE 2 20.445 -8.497 -17.916 19 HB3 PHE 2 HB1 PHE 2 18.709 -8.229 -17.751 20 HD1 PHE 2 HD2 PHE 2 17.586 -8.573 -15.556 21 HD2 PHE 2 HD1 PHE 2 21.853 -8.803 -15.990 22 HE1 PHE 2 HE2 PHE 2 17.847 -8.355 -13.099 23 HE2 PHE 2 HE1 PHE 2 22.114 -8.582 -13.533 24 HZ PHE 2 HZ PHE 2 20.112 -8.359 -12.088 25 H ARG 3 HN ARG 3 20.788 -11.764 -19.186 26 HA ARG 3 HA ARG 3 21.857 -13.689 -17.716 27 HB2 ARG 3 HB2 ARG 3 22.941 -11.988 -19.846 28 HB3 ARG 3 HB1 ARG 3 24.173 -12.780 -18.864 29 HG2 ARG 3 HG2 ARG 3 23.489 -14.193 -20.784 30 HG3 ARG 3 HG1 ARG 3 23.106 -14.959 -19.242 31 HD2 ARG 3 HD2 ARG 3 20.956 -13.227 -20.229 32 HD3 ARG 3 HD1 ARG 3 21.323 -14.561 -21.319 33 HE ARG 3 HE ARG 3 21.029 -15.297 -18.519 34 HH11 ARG 3 HH21 ARG 3 19.562 -14.870 -21.624 35 HH12 ARG 3 HH22 ARG 3 18.241 -15.944 -21.302 36 HH21 ARG 3 HH11 ARG 3 19.299 -16.707 -18.089 37 HH22 ARG 3 HH12 ARG 3 18.092 -16.983 -19.301 38 H ARG 4 HN ARG 4 21.827 -13.129 -15.495 39 HA ARG 4 HA ARG 4 22.774 -11.253 -13.942 40 HB2 ARG 4 HB2 ARG 4 23.984 -13.139 -12.564 41 HB3 ARG 4 HB1 ARG 4 22.230 -13.154 -12.757 42 HG2 ARG 4 HG2 ARG 4 22.268 -14.919 -14.252 43 HG3 ARG 4 HG1 ARG 4 23.884 -14.521 -14.840 44 HD2 ARG 4 HD2 ARG 4 23.411 -15.510 -12.027 45 HD3 ARG 4 HD1 ARG 4 23.673 -16.618 -13.371 46 HE ARG 4 HE ARG 4 25.659 -14.913 -12.119 47 HH11 ARG 4 HH21 ARG 4 24.700 -16.714 -14.915 48 HH12 ARG 4 HH22 ARG 4 26.315 -16.923 -15.505 49 HH21 ARG 4 HH11 ARG 4 27.780 -15.184 -12.886 50 HH22 ARG 4 HH12 ARG 4 28.059 -16.057 -14.356 51 H GLN 5 HN GLN 5 24.509 -9.986 -13.730 52 HA GLN 5 HA GLN 5 26.988 -10.738 -15.113 53 HB2 GLN 5 HB2 GLN 5 26.330 -8.091 -13.810 54 HB3 GLN 5 HB1 GLN 5 27.587 -8.425 -15.002 55 HG2 GLN 5 HG2 GLN 5 25.218 -9.331 -16.194 56 HG3 GLN 5 HG1 GLN 5 24.778 -7.808 -15.423 57 HE21 GLN 5 HE21 GLN 5 27.690 -9.008 -17.207 58 HE22 GLN 5 HE22 GLN 5 27.797 -7.651 -18.219 59 H ARG 6 HN ARG 6 28.179 -8.606 -13.205 60 HA ARG 6 HA ARG 6 29.971 -9.771 -11.756 61 HB2 ARG 6 HB2 ARG 6 28.064 -7.702 -10.681 62 HB3 ARG 6 HB1 ARG 6 29.539 -8.182 -9.840 63 HG2 ARG 6 HG2 ARG 6 30.856 -7.598 -11.868 64 HG3 ARG 6 HG1 ARG 6 29.373 -7.042 -12.644 65 HD2 ARG 6 HD2 ARG 6 29.531 -5.832 -10.060 66 HD3 ARG 6 HD1 ARG 6 31.078 -5.596 -10.869 67 HE ARG 6 HE ARG 6 29.286 -4.927 -12.796 68 HH11 ARG 6 HH21 ARG 6 29.685 -4.065 -9.469 69 HH12 ARG 6 HH22 ARG 6 29.020 -2.476 -9.658 70 HH21 ARG 6 HH11 ARG 6 28.414 -2.845 -13.052 71 HH22 ARG 6 HH12 ARG 6 28.302 -1.786 -11.687 72 HA PRO 7 HA PRO 7 28.184 -12.856 -9.073 73 HB2 PRO 7 HB2 PRO 7 30.119 -13.019 -7.140 74 HB3 PRO 7 HB1 PRO 7 30.286 -13.729 -8.756 75 HG2 PRO 7 HG2 PRO 7 31.405 -11.194 -7.676 76 HG3 PRO 7 HG1 PRO 7 32.137 -12.378 -8.772 77 HD2 PRO 7 HD2 PRO 7 31.071 -10.010 -9.638 78 HD3 PRO 7 HD1 PRO 7 31.128 -11.475 -10.643 79 H ARG 8 HN ARG 8 27.685 -9.869 -8.582 80 HA ARG 8 HA ARG 8 27.307 -9.867 -5.668 81 HB2 ARG 8 HB2 ARG 8 26.918 -7.657 -7.702 82 HB3 ARG 8 HB1 ARG 8 26.781 -7.482 -5.952 83 HG2 ARG 8 HG2 ARG 8 29.142 -8.221 -5.714 84 HG3 ARG 8 HG1 ARG 8 29.272 -8.308 -7.471 85 HD2 ARG 8 HD2 ARG 8 30.130 -6.174 -6.970 86 HD3 ARG 8 HD1 ARG 8 28.467 -5.845 -7.444 87 HE ARG 8 HE ARG 8 28.247 -6.142 -4.765 88 HH11 ARG 8 HH21 ARG 8 30.410 -4.361 -6.795 89 HH12 ARG 8 HH22 ARG 8 30.664 -3.091 -5.645 90 HH21 ARG 8 HH11 ARG 8 28.574 -4.481 -3.252 91 HH22 ARG 8 HH12 ARG 8 29.625 -3.158 -3.639 92 H LEU 9 HN LEU 9 25.631 -11.585 -6.000 93 HA LEU 9 HA LEU 9 23.090 -10.601 -7.083 94 HB2 LEU 9 HB2 LEU 9 24.244 -13.260 -6.446 95 HB3 LEU 9 HB1 LEU 9 22.504 -13.082 -6.215 96 HG LEU 9 HG LEU 9 22.251 -12.273 -8.512 97 HD11 LEU 9 HD11 LEU 9 24.125 -11.146 -9.206 98 HD12 LEU 9 HD12 LEU 9 24.532 -12.722 -9.883 99 HD13 LEU 9 HD13 LEU 9 25.220 -12.222 -8.338 100 HD21 LEU 9 HD21 LEU 9 24.010 -14.728 -8.631 101 HD22 LEU 9 HD22 LEU 9 22.600 -14.348 -9.618 102 HD23 LEU 9 HD23 LEU 9 22.397 -14.782 -7.921 103 H SER 10 HN SER 10 24.724 -10.436 -4.261 104 HA SER 10 HA SER 10 23.784 -9.275 -2.372 105 HB2 SER 10 HB2 SER 10 21.421 -11.148 -2.558 106 HB3 SER 10 HB1 SER 10 21.621 -9.762 -1.496 107 HG SER 10 HG SER 10 20.819 -9.869 -4.100 108 H HIS 11 HN HIS 11 22.298 -11.147 -0.532 109 HA HIS 11 HA HIS 11 23.987 -13.445 -0.185 110 HB2 HIS 11 HB2 HIS 11 24.509 -10.943 1.363 111 HB3 HIS 11 HB1 HIS 11 24.664 -12.493 2.190 112 HD2 HIS 11 HD2 HIS 11 26.705 -14.224 1.083 113 HE1 HIS 11 HE1 HIS 11 28.513 -11.187 -1.226 114 HE2 HIS 11 HE2 HIS 11 28.784 -13.554 -0.348 115 H LYS 12 HN LYS 12 21.164 -12.012 0.010 116 HA LYS 12 HA LYS 12 19.193 -13.110 0.767 117 HB2 LYS 12 HB2 LYS 12 20.637 -14.900 1.902 118 HB3 LYS 12 HB1 LYS 12 20.599 -13.851 3.324 119 HG2 LYS 12 HG2 LYS 12 18.676 -14.967 3.798 120 HG3 LYS 12 HG1 LYS 12 17.965 -13.859 2.626 121 HD2 LYS 12 HD2 LYS 12 17.266 -15.970 1.856 122 HD3 LYS 12 HD1 LYS 12 18.675 -15.625 0.854 123 HE2 LYS 12 HE2 LYS 12 19.358 -17.689 1.543 124 HE3 LYS 12 HE1 LYS 12 19.863 -16.824 2.993 125 HZ1 LYS 12 HZ1 LYS 12 17.234 -18.148 2.596 126 HZ2 LYS 12 HZ2 LYS 12 17.722 -17.312 3.993 127 HZ3 LYS 12 HZ3 LYS 12 18.509 -18.747 3.539 128 H GLY 13 HN GLY 13 17.587 -12.062 1.885 129 HA2 GLY 13 HA2 GLY 13 17.557 -10.654 4.182 130 HA3 GLY 13 HA1 GLY 13 18.316 -9.515 3.074 131 HA PRO 14 HA PRO 14 14.396 -8.283 1.535 132 HB2 PRO 14 HB2 PRO 14 14.784 -8.109 -1.170 133 HB3 PRO 14 HB1 PRO 14 15.461 -6.952 -0.010 134 HG2 PRO 14 HG2 PRO 14 16.774 -9.239 -1.385 135 HG3 PRO 14 HG1 PRO 14 17.410 -7.629 -1.007 136 HD2 PRO 14 HD2 PRO 14 18.019 -9.860 0.467 137 HD3 PRO 14 HD1 PRO 14 17.997 -8.218 1.148 138 H MET 15 HN MET 15 12.720 -9.651 1.688 139 HA MET 15 HA MET 15 12.283 -12.185 1.200 140 HB2 MET 15 HB2 MET 15 10.554 -9.841 0.941 141 HB3 MET 15 HB1 MET 15 9.980 -11.249 0.043 142 HG2 MET 15 HG2 MET 15 10.143 -12.634 2.052 143 HG3 MET 15 HG1 MET 15 10.801 -11.273 2.961 144 HE1 MET 15 HE1 MET 15 9.519 -8.875 2.870 145 HE2 MET 15 HE2 MET 15 9.485 -9.825 4.353 146 HE3 MET 15 HE3 MET 15 8.022 -9.013 3.802 147 HA PRO 16 HA PRO 16 11.439 -11.991 -3.544 148 HB2 PRO 16 HB2 PRO 16 12.159 -9.671 -4.844 149 HB3 PRO 16 HB1 PRO 16 10.522 -10.014 -4.256 150 HG2 PRO 16 HG2 PRO 16 12.672 -8.361 -3.025 151 HG3 PRO 16 HG1 PRO 16 10.928 -8.057 -3.121 152 HD2 PRO 16 HD2 PRO 16 12.083 -8.968 -0.855 153 HD3 PRO 16 HD1 PRO 16 10.444 -9.452 -1.337 154 H PHE 17 HN PHE 17 13.983 -11.990 -1.840 155 HA PHE 17 HA PHE 17 16.343 -11.735 -2.210 156 HB2 PHE 17 HB2 PHE 17 15.623 -14.161 -3.842 157 HB3 PHE 17 HB1 PHE 17 17.015 -13.923 -2.787 158 HD1 PHE 17 HD1 PHE 17 16.620 -13.667 -0.280 159 HD2 PHE 17 HD2 PHE 17 13.587 -15.031 -2.999 160 HE1 PHE 17 HE1 PHE 17 15.342 -14.618 1.621 161 HE2 PHE 17 HE2 PHE 17 12.309 -15.982 -1.098 162 HZ PHE 17 HZ PHE 17 13.188 -15.775 1.212 Start of MODEL 21 1 H1 LYS 1 HT1 LYS 1 20.567 -31.068 -13.360 2 H2 LYS 1 HT2 LYS 1 20.665 -29.436 -13.824 3 H3 LYS 1 HT3 LYS 1 19.565 -30.477 -14.594 4 HA LYS 1 HA LYS 1 18.635 -28.890 -12.861 5 HB2 LYS 1 HB2 LYS 1 17.746 -31.232 -13.812 6 HB3 LYS 1 HB1 LYS 1 17.974 -31.706 -12.128 7 HG2 LYS 1 HG2 LYS 1 15.797 -30.886 -12.066 8 HG3 LYS 1 HG1 LYS 1 16.712 -29.441 -11.635 9 HD2 LYS 1 HD2 LYS 1 16.767 -29.137 -14.287 10 HD3 LYS 1 HD1 LYS 1 15.292 -30.098 -14.179 11 HE2 LYS 1 HE2 LYS 1 14.509 -27.884 -13.980 12 HE3 LYS 1 HE1 LYS 1 14.604 -28.433 -12.307 13 HZ1 LYS 1 HZ1 LYS 1 15.652 -26.180 -12.991 14 HZ2 LYS 1 HZ2 LYS 1 16.938 -27.143 -13.543 15 HZ3 LYS 1 HZ3 LYS 1 16.475 -27.193 -11.909 16 H PHE 2 HN PHE 2 18.199 -28.727 -10.569 17 HA PHE 2 HA PHE 2 19.917 -30.223 -8.752 18 HB2 PHE 2 HB2 PHE 2 21.469 -28.509 -9.261 19 HB3 PHE 2 HB1 PHE 2 20.216 -27.270 -9.268 20 HD1 PHE 2 HD1 PHE 2 21.270 -29.975 -6.877 21 HD2 PHE 2 HD2 PHE 2 20.379 -25.813 -7.460 22 HE1 PHE 2 HE1 PHE 2 21.676 -29.551 -4.469 23 HE2 PHE 2 HE2 PHE 2 20.786 -25.389 -5.053 24 HZ PHE 2 HZ PHE 2 21.435 -27.257 -3.557 25 H ARG 3 HN ARG 3 17.706 -30.897 -8.196 26 HA ARG 3 HA ARG 3 16.056 -28.902 -6.840 27 HB2 ARG 3 HB2 ARG 3 15.198 -30.820 -8.366 28 HB3 ARG 3 HB1 ARG 3 15.463 -31.849 -6.958 29 HG2 ARG 3 HG2 ARG 3 14.147 -29.844 -5.750 30 HG3 ARG 3 HG1 ARG 3 13.465 -29.674 -7.368 31 HD2 ARG 3 HD2 ARG 3 12.971 -32.152 -7.319 32 HD3 ARG 3 HD1 ARG 3 13.443 -32.147 -5.622 33 HE ARG 3 HE ARG 3 11.525 -30.136 -5.961 34 HH11 ARG 3 HH21 ARG 3 11.836 -33.571 -6.229 35 HH12 ARG 3 HH22 ARG 3 10.183 -33.892 -5.824 36 HH21 ARG 3 HH11 ARG 3 9.355 -30.547 -5.429 37 HH22 ARG 3 HH12 ARG 3 8.778 -32.179 -5.371 38 H ARG 4 HN ARG 4 17.131 -28.369 -4.966 39 HA ARG 4 HA ARG 4 17.959 -30.531 -3.160 40 HB2 ARG 4 HB2 ARG 4 19.641 -28.924 -3.195 41 HB3 ARG 4 HB1 ARG 4 18.499 -27.583 -3.309 42 HG2 ARG 4 HG2 ARG 4 17.944 -27.702 -1.021 43 HG3 ARG 4 HG1 ARG 4 18.574 -29.343 -0.862 44 HD2 ARG 4 HD2 ARG 4 20.858 -28.528 -1.168 45 HD3 ARG 4 HD1 ARG 4 20.264 -26.890 -1.427 46 HE ARG 4 HE ARG 4 19.266 -27.572 1.030 47 HH11 ARG 4 HH21 ARG 4 22.387 -27.580 -0.465 48 HH12 ARG 4 HH22 ARG 4 23.246 -27.279 1.009 49 HH21 ARG 4 HH11 ARG 4 20.386 -27.177 2.967 50 HH22 ARG 4 HH12 ARG 4 22.113 -27.052 2.952 51 H GLN 5 HN GLN 5 15.801 -27.760 -3.322 52 HA GLN 5 HA GLN 5 13.566 -27.804 -2.453 53 HB2 GLN 5 HB2 GLN 5 14.689 -29.281 -0.055 54 HB3 GLN 5 HB1 GLN 5 13.018 -28.823 -0.327 55 HG2 GLN 5 HG2 GLN 5 14.008 -30.282 -2.619 56 HG3 GLN 5 HG1 GLN 5 14.226 -31.224 -1.143 57 HE21 GLN 5 HE21 GLN 5 12.073 -30.937 -3.558 58 HE22 GLN 5 HE22 GLN 5 10.621 -31.185 -2.715 59 H ARG 6 HN ARG 6 13.284 -27.271 0.393 60 HA ARG 6 HA ARG 6 14.653 -25.708 1.911 61 HB2 ARG 6 HB2 ARG 6 14.352 -24.127 -0.636 62 HB3 ARG 6 HB1 ARG 6 14.320 -23.291 0.906 63 HG2 ARG 6 HG2 ARG 6 16.517 -25.257 0.637 64 HG3 ARG 6 HG1 ARG 6 16.619 -23.870 -0.446 65 HD2 ARG 6 HD2 ARG 6 16.027 -23.491 2.483 66 HD3 ARG 6 HD1 ARG 6 17.684 -23.669 1.914 67 HE ARG 6 HE ARG 6 15.986 -21.365 1.554 68 HH11 ARG 6 HH21 ARG 6 18.617 -23.229 0.295 69 HH12 ARG 6 HH22 ARG 6 19.339 -21.897 -0.545 70 HH21 ARG 6 HH11 ARG 6 16.931 -19.613 0.457 71 HH22 ARG 6 HH12 ARG 6 18.385 -19.850 -0.453 72 HA PRO 7 HA PRO 7 10.103 -25.197 2.335 73 HB2 PRO 7 HB2 PRO 7 9.689 -26.980 4.323 74 HB3 PRO 7 HB1 PRO 7 9.789 -27.474 2.622 75 HG2 PRO 7 HG2 PRO 7 11.784 -27.754 4.791 76 HG3 PRO 7 HG1 PRO 7 11.466 -28.804 3.402 77 HD2 PRO 7 HD2 PRO 7 13.545 -26.902 3.602 78 HD3 PRO 7 HD1 PRO 7 13.014 -27.722 2.119 79 H ARG 8 HN ARG 8 12.564 -23.902 3.644 80 HA ARG 8 HA ARG 8 11.519 -23.376 6.339 81 HB2 ARG 8 HB2 ARG 8 14.115 -22.455 5.086 82 HB3 ARG 8 HB1 ARG 8 13.668 -22.349 6.789 83 HG2 ARG 8 HG2 ARG 8 13.351 -24.925 6.639 84 HG3 ARG 8 HG1 ARG 8 14.310 -24.803 5.163 85 HD2 ARG 8 HD2 ARG 8 15.754 -25.271 7.101 86 HD3 ARG 8 HD1 ARG 8 16.113 -23.688 6.419 87 HE ARG 8 HE ARG 8 15.282 -22.702 8.368 88 HH11 ARG 8 HH21 ARG 8 14.548 -26.080 8.215 89 HH12 ARG 8 HH22 ARG 8 14.003 -26.176 9.857 90 HH21 ARG 8 HH11 ARG 8 14.571 -22.821 10.522 91 HH22 ARG 8 HH12 ARG 8 14.016 -24.332 11.162 92 H LEU 9 HN LEU 9 11.395 -22.106 3.232 93 HA LEU 9 HA LEU 9 11.624 -19.498 3.052 94 HB2 LEU 9 HB2 LEU 9 9.015 -20.933 2.527 95 HB3 LEU 9 HB1 LEU 9 9.442 -19.345 1.892 96 HG LEU 9 HG LEU 9 11.605 -21.156 1.368 97 HD11 LEU 9 HD11 LEU 9 10.455 -22.758 -0.099 98 HD12 LEU 9 HD12 LEU 9 8.894 -22.073 0.358 99 HD13 LEU 9 HD13 LEU 9 9.870 -22.921 1.557 100 HD21 LEU 9 HD21 LEU 9 11.116 -19.116 0.098 101 HD22 LEU 9 HD22 LEU 9 9.566 -19.785 -0.416 102 HD23 LEU 9 HD23 LEU 9 11.072 -20.511 -0.978 103 H SER 10 HN SER 10 11.533 -17.968 4.586 104 HA SER 10 HA SER 10 9.352 -18.016 6.553 105 HB2 SER 10 HB2 SER 10 10.679 -16.539 7.866 106 HB3 SER 10 HB1 SER 10 11.791 -17.749 7.232 107 HG SER 10 HG SER 10 12.769 -16.232 6.162 108 H HIS 11 HN HIS 11 8.094 -16.139 6.976 109 HA HIS 11 HA HIS 11 7.402 -14.675 4.581 110 HB2 HIS 11 HB2 HIS 11 6.079 -15.426 6.958 111 HB3 HIS 11 HB1 HIS 11 6.115 -13.664 6.950 112 HD2 HIS 11 HD2 HIS 11 4.785 -16.579 4.614 113 HE1 HIS 11 HE1 HIS 11 2.905 -12.969 3.493 114 HE2 HIS 11 HE2 HIS 11 2.975 -15.475 3.089 115 H LYS 12 HN LYS 12 9.049 -14.037 7.621 116 HA LYS 12 HA LYS 12 9.373 -11.206 6.887 117 HB2 LYS 12 HB2 LYS 12 9.604 -12.756 9.439 118 HB3 LYS 12 HB1 LYS 12 10.501 -11.247 9.267 119 HG2 LYS 12 HG2 LYS 12 8.257 -10.878 10.265 120 HG3 LYS 12 HG1 LYS 12 8.432 -10.050 8.716 121 HD2 LYS 12 HD2 LYS 12 7.074 -11.598 7.589 122 HD3 LYS 12 HD1 LYS 12 7.297 -12.836 8.825 123 HE2 LYS 12 HE2 LYS 12 5.038 -11.821 8.947 124 HE3 LYS 12 HE1 LYS 12 5.968 -11.518 10.414 125 HZ1 LYS 12 HZ1 LYS 12 4.827 -9.650 8.680 126 HZ2 LYS 12 HZ2 LYS 12 6.514 -9.480 8.572 127 HZ3 LYS 12 HZ3 LYS 12 5.739 -9.358 10.080 128 H GLY 13 HN GLY 13 11.158 -10.614 5.854 129 HA2 GLY 13 HA2 GLY 13 13.767 -11.046 6.588 130 HA3 GLY 13 HA1 GLY 13 13.389 -12.390 5.514 131 HA PRO 14 HA PRO 14 15.020 -8.677 3.094 132 HB2 PRO 14 HB2 PRO 14 16.153 -11.002 1.607 133 HB3 PRO 14 HB1 PRO 14 16.921 -9.469 2.061 134 HG2 PRO 14 HG2 PRO 14 17.471 -11.744 3.338 135 HG3 PRO 14 HG1 PRO 14 17.412 -10.186 4.181 136 HD2 PRO 14 HD2 PRO 14 15.445 -12.429 4.234 137 HD3 PRO 14 HD1 PRO 14 15.842 -11.244 5.498 138 H MET 15 HN MET 15 15.151 -8.965 0.404 139 HA MET 15 HA MET 15 12.370 -9.502 -0.325 140 HB2 MET 15 HB2 MET 15 14.598 -7.942 -1.616 141 HB3 MET 15 HB1 MET 15 13.085 -8.294 -2.452 142 HG2 MET 15 HG2 MET 15 12.806 -7.220 0.296 143 HG3 MET 15 HG1 MET 15 13.453 -6.095 -0.899 144 HE1 MET 15 HE1 MET 15 9.552 -5.446 -0.287 145 HE2 MET 15 HE2 MET 15 11.183 -4.959 0.167 146 HE3 MET 15 HE3 MET 15 10.493 -6.435 0.838 147 HA PRO 16 HA PRO 16 14.031 -13.496 -1.889 148 HB2 PRO 16 HB2 PRO 16 11.368 -13.354 -3.246 149 HB3 PRO 16 HB1 PRO 16 12.142 -14.722 -2.426 150 HG2 PRO 16 HG2 PRO 16 10.199 -13.338 -1.260 151 HG3 PRO 16 HG1 PRO 16 11.574 -13.964 -0.334 152 HD2 PRO 16 HD2 PRO 16 10.961 -11.164 -1.122 153 HD3 PRO 16 HD1 PRO 16 11.890 -11.770 0.266 154 H PHE 17 HN PHE 17 12.033 -11.482 -4.047 155 HA PHE 17 HA PHE 17 12.255 -11.469 -6.447 156 HB2 PHE 17 HB2 PHE 17 13.762 -9.498 -4.854 157 HB3 PHE 17 HB1 PHE 17 14.212 -9.579 -6.556 158 HD1 PHE 17 HD2 PHE 17 10.903 -10.173 -4.912 159 HD2 PHE 17 HD1 PHE 17 13.206 -7.717 -7.580 160 HE1 PHE 17 HE2 PHE 17 8.857 -8.909 -5.516 161 HE2 PHE 17 HE1 PHE 17 11.159 -6.453 -8.183 162 HZ PHE 17 HZ PHE 17 8.985 -7.050 -7.151 Start of MODEL 22 1 H1 LYS 1 HT1 LYS 1 2.996 -26.156 12.243 2 H2 LYS 1 HT2 LYS 1 2.512 -25.226 13.581 3 H3 LYS 1 HT3 LYS 1 3.703 -26.424 13.762 4 HA LYS 1 HA LYS 1 4.769 -24.894 11.822 5 HB2 LYS 1 HB2 LYS 1 2.690 -23.370 12.921 6 HB3 LYS 1 HB1 LYS 1 4.152 -22.755 13.692 7 HG2 LYS 1 HG2 LYS 1 5.203 -22.578 11.418 8 HG3 LYS 1 HG1 LYS 1 3.646 -23.017 10.716 9 HD2 LYS 1 HD2 LYS 1 3.094 -20.963 12.568 10 HD3 LYS 1 HD1 LYS 1 4.534 -20.444 11.691 11 HE2 LYS 1 HE2 LYS 1 1.931 -21.369 10.438 12 HE3 LYS 1 HE1 LYS 1 2.509 -19.704 10.512 13 HZ1 LYS 1 HZ1 LYS 1 2.956 -20.941 8.383 14 HZ2 LYS 1 HZ2 LYS 1 4.074 -21.880 9.251 15 HZ3 LYS 1 HZ3 LYS 1 4.302 -20.203 9.102 16 H PHE 2 HN PHE 2 6.344 -23.136 13.130 17 HA PHE 2 HA PHE 2 7.283 -24.449 15.588 18 HB2 PHE 2 HB2 PHE 2 8.738 -25.522 14.128 19 HB3 PHE 2 HB1 PHE 2 8.801 -24.151 13.021 20 HD1 PHE 2 HD2 PHE 2 9.346 -24.514 16.717 21 HD2 PHE 2 HD1 PHE 2 10.956 -23.256 12.938 22 HE1 PHE 2 HE2 PHE 2 11.387 -23.688 17.861 23 HE2 PHE 2 HE1 PHE 2 12.996 -22.430 14.081 24 HZ PHE 2 HZ PHE 2 13.211 -22.646 16.543 25 H ARG 3 HN ARG 3 6.564 -22.631 16.720 26 HA ARG 3 HA ARG 3 6.666 -20.009 16.380 27 HB2 ARG 3 HB2 ARG 3 7.086 -21.727 18.691 28 HB3 ARG 3 HB1 ARG 3 7.890 -20.168 18.864 29 HG2 ARG 3 HG2 ARG 3 5.572 -20.063 19.706 30 HG3 ARG 3 HG1 ARG 3 5.783 -19.013 18.305 31 HD2 ARG 3 HD2 ARG 3 4.296 -20.192 17.084 32 HD3 ARG 3 HD1 ARG 3 5.037 -21.725 17.534 33 HE ARG 3 HE ARG 3 3.556 -20.678 19.723 34 HH11 ARG 3 HH21 ARG 3 3.220 -22.139 16.604 35 HH12 ARG 3 HH22 ARG 3 1.691 -22.871 16.958 36 HH21 ARG 3 HH11 ARG 3 1.552 -21.635 20.195 37 HH22 ARG 3 HH12 ARG 3 0.746 -22.586 18.992 38 H ARG 4 HN ARG 4 8.186 -19.290 14.891 39 HA ARG 4 HA ARG 4 10.742 -19.561 14.414 40 HB2 ARG 4 HB2 ARG 4 8.997 -17.433 14.122 41 HB3 ARG 4 HB1 ARG 4 10.360 -16.735 14.999 42 HG2 ARG 4 HG2 ARG 4 11.910 -17.709 13.313 43 HG3 ARG 4 HG1 ARG 4 10.517 -18.314 12.414 44 HD2 ARG 4 HD2 ARG 4 9.758 -16.126 11.904 45 HD3 ARG 4 HD1 ARG 4 10.799 -15.394 13.123 46 HE ARG 4 HE ARG 4 12.482 -15.355 11.540 47 HH11 ARG 4 HH21 ARG 4 10.096 -17.723 10.716 48 HH12 ARG 4 HH22 ARG 4 10.827 -18.132 9.200 49 HH21 ARG 4 HH11 ARG 4 13.447 -15.889 9.553 50 HH22 ARG 4 HH12 ARG 4 12.724 -17.095 8.542 51 H GLN 5 HN GLN 5 12.767 -19.208 15.258 52 HA GLN 5 HA GLN 5 12.877 -18.765 18.158 53 HB2 GLN 5 HB2 GLN 5 15.354 -19.472 17.694 54 HB3 GLN 5 HB1 GLN 5 14.082 -20.693 17.673 55 HG2 GLN 5 HG2 GLN 5 15.616 -20.872 15.714 56 HG3 GLN 5 HG1 GLN 5 13.945 -20.571 15.242 57 HE21 GLN 5 HE21 GLN 5 14.097 -19.244 13.408 58 HE22 GLN 5 HE22 GLN 5 15.023 -17.824 13.329 59 H ARG 6 HN ARG 6 14.640 -17.464 19.029 60 HA ARG 6 HA ARG 6 14.720 -14.894 18.778 61 HB2 ARG 6 HB2 ARG 6 16.998 -16.773 19.078 62 HB3 ARG 6 HB1 ARG 6 17.378 -15.069 18.825 63 HG2 ARG 6 HG2 ARG 6 15.973 -14.435 20.719 64 HG3 ARG 6 HG1 ARG 6 15.475 -16.113 20.943 65 HD2 ARG 6 HD2 ARG 6 17.494 -16.740 21.850 66 HD3 ARG 6 HD1 ARG 6 18.402 -15.557 20.913 67 HE ARG 6 HE ARG 6 16.903 -14.045 22.648 68 HH11 ARG 6 HH21 ARG 6 19.132 -16.678 22.912 69 HH12 ARG 6 HH22 ARG 6 19.722 -16.204 24.471 70 HH21 ARG 6 HH11 ARG 6 17.671 -13.417 24.692 71 HH22 ARG 6 HH12 ARG 6 18.894 -14.358 25.478 72 HA PRO 7 HA PRO 7 15.735 -14.563 14.304 73 HB2 PRO 7 HB2 PRO 7 13.856 -12.722 13.642 74 HB3 PRO 7 HB1 PRO 7 13.493 -14.453 13.764 75 HG2 PRO 7 HG2 PRO 7 12.839 -12.250 15.623 76 HG3 PRO 7 HG1 PRO 7 11.960 -13.750 15.287 77 HD2 PRO 7 HD2 PRO 7 13.631 -13.265 17.509 78 HD3 PRO 7 HD1 PRO 7 13.005 -14.845 16.994 79 H ARG 8 HN ARG 8 16.675 -12.989 16.795 80 HA ARG 8 HA ARG 8 17.162 -10.358 15.581 81 HB2 ARG 8 HB2 ARG 8 17.556 -11.445 18.372 82 HB3 ARG 8 HB1 ARG 8 18.162 -9.866 17.867 83 HG2 ARG 8 HG2 ARG 8 15.904 -9.147 17.275 84 HG3 ARG 8 HG1 ARG 8 15.267 -10.746 17.663 85 HD2 ARG 8 HD2 ARG 8 14.965 -9.026 19.490 86 HD3 ARG 8 HD1 ARG 8 15.809 -10.488 19.990 87 HE ARG 8 HE ARG 8 17.742 -9.218 20.288 88 HH11 ARG 8 HH21 ARG 8 15.316 -7.461 18.557 89 HH12 ARG 8 HH22 ARG 8 16.154 -5.947 18.643 90 HH21 ARG 8 HH11 ARG 8 18.847 -7.237 20.405 91 HH22 ARG 8 HH12 ARG 8 18.154 -5.821 19.690 92 H LEU 9 HN LEU 9 18.470 -13.143 15.049 93 HA LEU 9 HA LEU 9 21.273 -12.469 15.573 94 HB2 LEU 9 HB2 LEU 9 19.743 -14.922 15.047 95 HB3 LEU 9 HB1 LEU 9 21.273 -14.848 14.177 96 HG LEU 9 HG LEU 9 21.450 -15.896 16.457 97 HD11 LEU 9 HD11 LEU 9 23.586 -15.213 16.327 98 HD12 LEU 9 HD12 LEU 9 23.134 -13.651 17.007 99 HD13 LEU 9 HD13 LEU 9 23.102 -13.894 15.261 100 HD21 LEU 9 HD21 LEU 9 20.762 -14.822 18.342 101 HD22 LEU 9 HD22 LEU 9 19.793 -13.852 17.232 102 HD23 LEU 9 HD23 LEU 9 21.360 -13.260 17.783 103 H SER 10 HN SER 10 19.351 -11.218 13.565 104 HA SER 10 HA SER 10 20.585 -9.986 11.723 105 HB2 SER 10 HB2 SER 10 20.858 -12.854 10.792 106 HB3 SER 10 HB1 SER 10 20.973 -11.484 9.697 107 HG SER 10 HG SER 10 22.869 -12.479 11.214 108 H HIS 11 HN HIS 11 19.601 -9.987 9.380 109 HA HIS 11 HA HIS 11 16.698 -10.461 9.697 110 HB2 HIS 11 HB2 HIS 11 17.919 -8.482 7.785 111 HB3 HIS 11 HB1 HIS 11 16.280 -8.521 8.439 112 HD2 HIS 11 HD2 HIS 11 19.904 -8.065 10.066 113 HE1 HIS 11 HE1 HIS 11 17.117 -5.674 12.147 114 HE2 HIS 11 HE2 HIS 11 19.562 -6.344 11.998 115 H LYS 12 HN LYS 12 19.181 -10.149 7.183 116 HA LYS 12 HA LYS 12 19.743 -11.817 5.584 117 HB2 LYS 12 HB2 LYS 12 16.837 -12.665 5.594 118 HB3 LYS 12 HB1 LYS 12 18.165 -13.410 4.725 119 HG2 LYS 12 HG2 LYS 12 18.859 -13.218 7.518 120 HG3 LYS 12 HG1 LYS 12 17.309 -14.042 7.340 121 HD2 LYS 12 HD2 LYS 12 19.793 -14.747 5.756 122 HD3 LYS 12 HD1 LYS 12 19.283 -15.586 7.222 123 HE2 LYS 12 HE2 LYS 12 17.803 -16.817 6.057 124 HE3 LYS 12 HE1 LYS 12 17.050 -15.359 5.411 125 HZ1 LYS 12 HZ1 LYS 12 18.719 -15.272 3.692 126 HZ2 LYS 12 HZ2 LYS 12 17.956 -16.789 3.667 127 HZ3 LYS 12 HZ3 LYS 12 19.510 -16.628 4.335 128 H GLY 13 HN GLY 13 19.055 -12.008 3.215 129 HA2 GLY 13 HA2 GLY 13 18.803 -9.455 2.107 130 HA3 GLY 13 HA1 GLY 13 18.547 -10.960 1.230 131 HA PRO 14 HA PRO 14 14.510 -8.566 1.855 132 HB2 PRO 14 HB2 PRO 14 14.126 -7.803 -0.745 133 HB3 PRO 14 HB1 PRO 14 14.990 -6.811 0.446 134 HG2 PRO 14 HG2 PRO 14 16.072 -8.558 -1.704 135 HG3 PRO 14 HG1 PRO 14 16.643 -6.982 -1.132 136 HD2 PRO 14 HD2 PRO 14 17.821 -9.356 -0.418 137 HD3 PRO 14 HD1 PRO 14 17.858 -7.901 0.602 138 H MET 15 HN MET 15 12.661 -9.698 1.721 139 HA MET 15 HA MET 15 12.223 -12.221 1.185 140 HB2 MET 15 HB2 MET 15 10.507 -9.866 0.931 141 HB3 MET 15 HB1 MET 15 9.942 -11.262 0.007 142 HG2 MET 15 HG2 MET 15 9.070 -11.248 2.341 143 HG3 MET 15 HG1 MET 15 10.056 -12.669 1.997 144 HE1 MET 15 HE1 MET 15 9.158 -11.368 4.756 145 HE2 MET 15 HE2 MET 15 9.435 -9.702 4.255 146 HE3 MET 15 HE3 MET 15 10.358 -10.377 5.595 147 HA PRO 16 HA PRO 16 11.459 -11.947 -3.571 148 HB2 PRO 16 HB2 PRO 16 12.221 -9.609 -4.817 149 HB3 PRO 16 HB1 PRO 16 10.570 -9.954 -4.271 150 HG2 PRO 16 HG2 PRO 16 12.696 -8.330 -2.966 151 HG3 PRO 16 HG1 PRO 16 10.956 -8.021 -3.092 152 HD2 PRO 16 HD2 PRO 16 12.064 -8.974 -0.819 153 HD3 PRO 16 HD1 PRO 16 10.433 -9.445 -1.341 154 H PHE 17 HN PHE 17 13.958 -12.039 -1.832 155 HA PHE 17 HA PHE 17 16.327 -11.807 -2.137 156 HB2 PHE 17 HB2 PHE 17 15.544 -14.161 -3.854 157 HB3 PHE 17 HB1 PHE 17 16.988 -13.980 -2.858 158 HD1 PHE 17 HD1 PHE 17 16.723 -13.816 -0.331 159 HD2 PHE 17 HD2 PHE 17 13.525 -15.008 -2.941 160 HE1 PHE 17 HE1 PHE 17 15.520 -14.811 1.595 161 HE2 PHE 17 HE2 PHE 17 12.323 -16.002 -1.014 162 HZ PHE 17 HZ PHE 17 13.321 -15.904 1.255 Start of MODEL 23 1 H1 LYS 1 HT1 LYS 1 39.730 10.181 12.794 2 H2 LYS 1 HT2 LYS 1 38.704 11.534 12.816 3 H3 LYS 1 HT3 LYS 1 39.985 11.453 11.702 4 HA LYS 1 HA LYS 1 37.990 10.972 10.527 5 HB2 LYS 1 HB2 LYS 1 39.816 9.647 9.754 6 HB3 LYS 1 HB1 LYS 1 39.727 8.578 11.155 7 HG2 LYS 1 HG2 LYS 1 37.862 7.455 10.355 8 HG3 LYS 1 HG1 LYS 1 37.316 8.831 9.397 9 HD2 LYS 1 HD2 LYS 1 39.177 8.482 7.819 10 HD3 LYS 1 HD1 LYS 1 39.736 7.111 8.779 11 HE2 LYS 1 HE2 LYS 1 37.716 5.874 8.320 12 HE3 LYS 1 HE1 LYS 1 36.968 7.278 7.559 13 HZ1 LYS 1 HZ1 LYS 1 37.907 6.737 5.646 14 HZ2 LYS 1 HZ2 LYS 1 38.535 5.327 6.355 15 HZ3 LYS 1 HZ3 LYS 1 39.454 6.756 6.341 16 H PHE 2 HN PHE 2 35.893 10.432 10.689 17 HA PHE 2 HA PHE 2 34.931 8.236 12.243 18 HB2 PHE 2 HB2 PHE 2 34.918 9.307 14.240 19 HB3 PHE 2 HB1 PHE 2 35.069 10.900 13.496 20 HD1 PHE 2 HD1 PHE 2 32.652 8.139 14.169 21 HD2 PHE 2 HD2 PHE 2 33.175 12.285 13.176 22 HE1 PHE 2 HE1 PHE 2 30.223 8.521 14.488 23 HE2 PHE 2 HE2 PHE 2 30.745 12.668 13.495 24 HZ PHE 2 HZ PHE 2 29.269 10.785 14.151 25 H ARG 3 HN ARG 3 34.587 10.841 10.105 26 HA ARG 3 HA ARG 3 32.069 11.530 9.673 27 HB2 ARG 3 HB2 ARG 3 34.037 10.459 7.665 28 HB3 ARG 3 HB1 ARG 3 32.463 11.084 7.171 29 HG2 ARG 3 HG2 ARG 3 33.957 12.797 9.067 30 HG3 ARG 3 HG1 ARG 3 34.678 12.642 7.465 31 HD2 ARG 3 HD2 ARG 3 31.796 13.411 8.004 32 HD3 ARG 3 HD1 ARG 3 33.082 14.543 7.592 33 HE ARG 3 HE ARG 3 33.153 12.726 5.554 34 HH11 ARG 3 HH21 ARG 3 30.692 14.646 7.048 35 HH12 ARG 3 HH22 ARG 3 29.750 14.810 5.605 36 HH21 ARG 3 HH11 ARG 3 31.922 12.936 3.657 37 HH22 ARG 3 HH12 ARG 3 30.446 13.842 3.684 38 H ARG 4 HN ARG 4 30.541 10.142 10.559 39 HA ARG 4 HA ARG 4 29.957 7.595 10.538 40 HB2 ARG 4 HB2 ARG 4 27.538 8.273 9.716 41 HB3 ARG 4 HB1 ARG 4 28.170 8.844 11.261 42 HG2 ARG 4 HG2 ARG 4 28.763 10.972 10.335 43 HG3 ARG 4 HG1 ARG 4 28.487 10.404 8.688 44 HD2 ARG 4 HD2 ARG 4 26.223 10.255 10.638 45 HD3 ARG 4 HD1 ARG 4 26.644 11.828 9.966 46 HE ARG 4 HE ARG 4 25.345 9.677 8.581 47 HH11 ARG 4 HH21 ARG 4 27.542 12.333 8.271 48 HH12 ARG 4 HH22 ARG 4 27.208 12.592 6.592 49 HH21 ARG 4 HH11 ARG 4 24.902 10.012 6.378 50 HH22 ARG 4 HH12 ARG 4 25.714 11.279 5.519 51 H GLN 5 HN GLN 5 30.897 6.287 8.988 52 HA GLN 5 HA GLN 5 30.095 6.636 6.185 53 HB2 GLN 5 HB2 GLN 5 31.729 4.537 6.058 54 HB3 GLN 5 HB1 GLN 5 32.349 6.186 6.138 55 HG2 GLN 5 HG2 GLN 5 32.837 6.014 8.447 56 HG3 GLN 5 HG1 GLN 5 31.818 4.588 8.641 57 HE21 GLN 5 HE21 GLN 5 35.038 5.626 8.085 58 HE22 GLN 5 HE22 GLN 5 35.690 4.118 7.659 59 H ARG 6 HN ARG 6 28.897 5.197 8.855 60 HA ARG 6 HA ARG 6 28.209 2.707 8.840 61 HB2 ARG 6 HB2 ARG 6 26.045 4.792 8.548 62 HB3 ARG 6 HB1 ARG 6 25.892 3.219 9.332 63 HG2 ARG 6 HG2 ARG 6 27.822 3.972 10.852 64 HG3 ARG 6 HG1 ARG 6 27.529 5.595 10.226 65 HD2 ARG 6 HD2 ARG 6 26.000 5.760 11.890 66 HD3 ARG 6 HD1 ARG 6 24.986 4.761 10.853 67 HE ARG 6 HE ARG 6 25.267 3.034 12.368 68 HH11 ARG 6 HH21 ARG 6 27.765 5.400 12.736 69 HH12 ARG 6 HH22 ARG 6 28.459 4.652 14.135 70 HH21 ARG 6 HH11 ARG 6 26.172 2.046 14.202 71 HH22 ARG 6 HH12 ARG 6 27.558 2.753 14.965 72 HA PRO 7 HA PRO 7 27.093 2.185 4.414 73 HB2 PRO 7 HB2 PRO 7 28.555 -0.039 3.924 74 HB3 PRO 7 HB1 PRO 7 29.270 1.584 3.915 75 HG2 PRO 7 HG2 PRO 7 29.463 -0.553 5.948 76 HG3 PRO 7 HG1 PRO 7 30.632 0.700 5.505 77 HD2 PRO 7 HD2 PRO 7 28.893 0.753 7.736 78 HD3 PRO 7 HD1 PRO 7 29.851 2.114 7.117 79 H ARG 8 HN ARG 8 26.101 0.889 7.147 80 HA ARG 8 HA ARG 8 24.933 -1.573 6.049 81 HB2 ARG 8 HB2 ARG 8 25.029 -0.453 8.858 82 HB3 ARG 8 HB1 ARG 8 24.187 -1.939 8.416 83 HG2 ARG 8 HG2 ARG 8 26.239 -2.975 7.688 84 HG3 ARG 8 HG1 ARG 8 27.124 -1.458 7.854 85 HD2 ARG 8 HD2 ARG 8 25.861 -3.056 10.097 86 HD3 ARG 8 HD1 ARG 8 27.584 -2.876 9.785 87 HE ARG 8 HE ARG 8 26.736 -0.305 10.075 88 HH11 ARG 8 HH21 ARG 8 26.366 -3.212 11.914 89 HH12 ARG 8 HH22 ARG 8 26.283 -2.399 13.441 90 HH21 ARG 8 HH11 ARG 8 26.626 0.769 12.073 91 HH22 ARG 8 HH12 ARG 8 26.430 -0.145 13.530 92 H LEU 9 HN LEU 9 23.641 -0.061 4.606 93 HA LEU 9 HA LEU 9 21.376 1.206 5.972 94 HB2 LEU 9 HB2 LEU 9 22.320 1.223 3.101 95 HB3 LEU 9 HB1 LEU 9 20.806 1.962 3.624 96 HG LEU 9 HG LEU 9 23.171 2.684 5.246 97 HD11 LEU 9 HD11 LEU 9 23.873 4.383 3.506 98 HD12 LEU 9 HD12 LEU 9 22.885 3.502 2.342 99 HD13 LEU 9 HD13 LEU 9 24.269 2.715 3.099 100 HD21 LEU 9 HD21 LEU 9 20.751 3.599 5.320 101 HD22 LEU 9 HD22 LEU 9 21.180 4.481 3.854 102 HD23 LEU 9 HD23 LEU 9 22.063 4.777 5.352 103 H SER 10 HN SER 10 20.896 -1.142 6.600 104 HA SER 10 HA SER 10 18.832 -2.382 6.457 105 HB2 SER 10 HB2 SER 10 17.905 -3.106 4.379 106 HB3 SER 10 HB1 SER 10 18.228 -1.385 4.228 107 HG SER 10 HG SER 10 19.077 -2.313 2.425 108 H HIS 11 HN HIS 11 19.085 -4.505 4.257 109 HA HIS 11 HA HIS 11 21.319 -6.010 5.492 110 HB2 HIS 11 HB2 HIS 11 18.498 -6.677 5.144 111 HB3 HIS 11 HB1 HIS 11 19.573 -7.901 4.469 112 HD2 HIS 11 HD2 HIS 11 21.519 -8.922 6.431 113 HE1 HIS 11 HE1 HIS 11 19.190 -7.713 9.739 114 HE2 HIS 11 HE2 HIS 11 21.162 -9.137 9.010 115 H LYS 12 HN LYS 12 19.198 -6.082 2.650 116 HA LYS 12 HA LYS 12 19.907 -5.776 0.394 117 HB2 LYS 12 HB2 LYS 12 22.486 -7.174 1.152 118 HB3 LYS 12 HB1 LYS 12 22.064 -6.512 -0.412 119 HG2 LYS 12 HG2 LYS 12 21.712 -4.494 1.645 120 HG3 LYS 12 HG1 LYS 12 23.350 -5.140 1.687 121 HD2 LYS 12 HD2 LYS 12 23.365 -3.288 0.160 122 HD3 LYS 12 HD1 LYS 12 23.460 -4.747 -0.821 123 HE2 LYS 12 HE2 LYS 12 21.815 -3.081 -1.705 124 HE3 LYS 12 HE1 LYS 12 21.065 -4.624 -1.304 125 HZ1 LYS 12 HZ1 LYS 12 21.141 -2.848 0.931 126 HZ2 LYS 12 HZ2 LYS 12 19.820 -3.671 0.248 127 HZ3 LYS 12 HZ3 LYS 12 20.306 -2.169 -0.381 128 H GLY 13 HN GLY 13 18.511 -7.089 -0.555 129 HA2 GLY 13 HA2 GLY 13 17.989 -9.076 -1.720 130 HA3 GLY 13 HA1 GLY 13 19.128 -9.949 -0.700 131 HA PRO 14 HA PRO 14 15.302 -9.476 2.123 132 HB2 PRO 14 HB2 PRO 14 13.180 -8.006 1.249 133 HB3 PRO 14 HB1 PRO 14 14.562 -7.289 2.101 134 HG2 PRO 14 HG2 PRO 14 13.946 -7.325 -0.810 135 HG3 PRO 14 HG1 PRO 14 14.631 -6.030 0.185 136 HD2 PRO 14 HD2 PRO 14 16.145 -7.652 -1.443 137 HD3 PRO 14 HD1 PRO 14 16.777 -6.852 0.013 138 H MET 15 HN MET 15 12.665 -9.869 1.835 139 HA MET 15 HA MET 15 12.098 -12.327 1.134 140 HB2 MET 15 HB2 MET 15 10.529 -9.863 0.979 141 HB3 MET 15 HB1 MET 15 9.912 -11.167 -0.040 142 HG2 MET 15 HG2 MET 15 9.843 -12.686 1.847 143 HG3 MET 15 HG1 MET 15 10.632 -11.498 2.884 144 HE1 MET 15 HE1 MET 15 7.874 -13.198 3.030 145 HE2 MET 15 HE2 MET 15 6.742 -12.091 3.803 146 HE3 MET 15 HE3 MET 15 8.373 -12.262 4.445 147 HA PRO 16 HA PRO 16 11.480 -11.711 -3.616 148 HB2 PRO 16 HB2 PRO 16 12.445 -9.354 -4.681 149 HB3 PRO 16 HB1 PRO 16 10.754 -9.626 -4.221 150 HG2 PRO 16 HG2 PRO 16 12.922 -8.227 -2.736 151 HG3 PRO 16 HG1 PRO 16 11.209 -7.804 -2.900 152 HD2 PRO 16 HD2 PRO 16 12.169 -8.964 -0.660 153 HD3 PRO 16 HD1 PRO 16 10.536 -9.306 -1.268 154 H PHE 17 HN PHE 17 13.903 -12.102 -1.826 155 HA PHE 17 HA PHE 17 16.289 -12.034 -2.036 156 HB2 PHE 17 HB2 PHE 17 16.815 -14.182 -3.063 157 HB3 PHE 17 HB1 PHE 17 15.327 -14.314 -2.124 158 HD1 PHE 17 HD1 PHE 17 13.092 -13.954 -3.396 159 HD2 PHE 17 HD2 PHE 17 16.833 -14.789 -5.334 160 HE1 PHE 17 HE1 PHE 17 11.875 -14.692 -5.427 161 HE2 PHE 17 HE2 PHE 17 15.617 -15.527 -7.365 162 HZ PHE 17 HZ PHE 17 13.138 -15.478 -7.413 Start of MODEL 24 1 H1 LYS 1 HT1 LYS 1 22.720 6.016 14.116 2 H2 LYS 1 HT2 LYS 1 22.104 4.767 15.090 3 H3 LYS 1 HT3 LYS 1 21.174 5.389 13.811 4 HA LYS 1 HA LYS 1 23.437 4.629 12.548 5 HB2 LYS 1 HB2 LYS 1 23.031 3.039 15.019 6 HB3 LYS 1 HB1 LYS 1 23.322 2.110 13.549 7 HG2 LYS 1 HG2 LYS 1 25.412 3.172 13.162 8 HG3 LYS 1 HG1 LYS 1 25.063 4.456 14.322 9 HD2 LYS 1 HD2 LYS 1 26.637 2.828 15.287 10 HD3 LYS 1 HD1 LYS 1 25.103 2.797 16.158 11 HE2 LYS 1 HE2 LYS 1 24.447 0.761 15.186 12 HE3 LYS 1 HE1 LYS 1 25.580 0.929 13.845 13 HZ1 LYS 1 HZ1 LYS 1 25.980 -0.410 16.242 14 HZ2 LYS 1 HZ2 LYS 1 26.986 0.959 16.289 15 HZ3 LYS 1 HZ3 LYS 1 27.109 -0.147 15.004 16 H PHE 2 HN PHE 2 22.733 3.666 10.712 17 HA PHE 2 HA PHE 2 20.318 2.033 10.719 18 HB2 PHE 2 HB2 PHE 2 18.924 3.468 9.661 19 HB3 PHE 2 HB1 PHE 2 19.995 4.718 10.293 20 HD1 PHE 2 HD2 PHE 2 21.915 5.541 8.872 21 HD2 PHE 2 HD1 PHE 2 18.817 2.998 7.327 22 HE1 PHE 2 HE2 PHE 2 22.557 6.164 6.558 23 HE2 PHE 2 HE1 PHE 2 19.459 3.622 5.013 24 HZ PHE 2 HZ PHE 2 21.328 5.205 4.629 25 H ARG 3 HN ARG 3 23.337 2.786 9.645 26 HA ARG 3 HA ARG 3 24.528 1.070 8.364 27 HB2 ARG 3 HB2 ARG 3 22.491 0.031 7.404 28 HB3 ARG 3 HB1 ARG 3 22.301 1.431 6.340 29 HG2 ARG 3 HG2 ARG 3 23.783 0.563 4.893 30 HG3 ARG 3 HG1 ARG 3 25.003 0.449 6.162 31 HD2 ARG 3 HD2 ARG 3 24.053 -1.694 6.899 32 HD3 ARG 3 HD1 ARG 3 22.811 -1.583 5.657 33 HE ARG 3 HE ARG 3 25.630 -2.233 5.251 34 HH11 ARG 3 HH21 ARG 3 22.573 -1.328 3.905 35 HH12 ARG 3 HH22 ARG 3 22.932 -1.942 2.327 36 HH21 ARG 3 HH11 ARG 3 26.104 -3.049 3.186 37 HH22 ARG 3 HH12 ARG 3 24.930 -2.915 1.919 38 H ARG 4 HN ARG 4 24.712 3.817 8.859 39 HA ARG 4 HA ARG 4 24.840 5.775 7.140 40 HB2 ARG 4 HB2 ARG 4 26.052 5.793 9.279 41 HB3 ARG 4 HB1 ARG 4 27.323 4.805 8.570 42 HG2 ARG 4 HG2 ARG 4 27.969 7.182 8.566 43 HG3 ARG 4 HG1 ARG 4 27.786 6.596 6.916 44 HD2 ARG 4 HD2 ARG 4 25.852 7.811 6.552 45 HD3 ARG 4 HD1 ARG 4 25.393 7.789 8.251 46 HE ARG 4 HE ARG 4 27.778 9.333 7.749 47 HH11 ARG 4 HH21 ARG 4 24.318 9.287 7.739 48 HH12 ARG 4 HH22 ARG 4 24.157 10.999 7.947 49 HH21 ARG 4 HH11 ARG 4 27.574 11.580 8.020 50 HH22 ARG 4 HH12 ARG 4 25.999 12.297 8.107 51 H GLN 5 HN GLN 5 27.989 4.285 7.017 52 HA GLN 5 HA GLN 5 27.902 4.455 4.093 53 HB2 GLN 5 HB2 GLN 5 29.920 4.840 6.144 54 HB3 GLN 5 HB1 GLN 5 30.484 3.757 4.870 55 HG2 GLN 5 HG2 GLN 5 29.155 6.420 4.315 56 HG3 GLN 5 HG1 GLN 5 30.903 6.220 4.435 57 HE21 GLN 5 HE21 GLN 5 30.742 6.973 2.049 58 HE22 GLN 5 HE22 GLN 5 30.487 5.772 0.878 59 H ARG 6 HN ARG 6 28.864 2.204 6.666 60 HA ARG 6 HA ARG 6 29.807 -0.013 5.727 61 HB2 ARG 6 HB2 ARG 6 27.108 -0.210 7.049 62 HB3 ARG 6 HB1 ARG 6 28.464 -1.331 7.169 63 HG2 ARG 6 HG2 ARG 6 29.749 0.783 8.076 64 HG3 ARG 6 HG1 ARG 6 28.124 1.370 8.431 65 HD2 ARG 6 HD2 ARG 6 28.510 0.229 10.390 66 HD3 ARG 6 HD1 ARG 6 27.871 -1.101 9.428 67 HE ARG 6 HE ARG 6 30.506 -1.267 8.899 68 HH11 ARG 6 HH21 ARG 6 28.720 -0.850 11.835 69 HH12 ARG 6 HH22 ARG 6 29.890 -1.660 12.822 70 HH21 ARG 6 HH11 ARG 6 32.045 -2.327 10.189 71 HH22 ARG 6 HH12 ARG 6 31.773 -2.496 11.892 72 HA PRO 7 HA PRO 7 26.982 -0.621 2.149 73 HB2 PRO 7 HB2 PRO 7 28.870 -1.144 0.276 74 HB3 PRO 7 HB1 PRO 7 28.447 0.508 0.764 75 HG2 PRO 7 HG2 PRO 7 30.819 -1.118 1.455 76 HG3 PRO 7 HG1 PRO 7 30.662 0.635 1.262 77 HD2 PRO 7 HD2 PRO 7 30.714 -0.768 3.710 78 HD3 PRO 7 HD1 PRO 7 30.238 0.929 3.485 79 H ARG 8 HN ARG 8 29.429 -2.550 3.609 80 HA ARG 8 HA ARG 8 29.797 -4.892 2.530 81 HB2 ARG 8 HB2 ARG 8 28.552 -4.537 5.259 82 HB3 ARG 8 HB1 ARG 8 29.299 -6.033 4.694 83 HG2 ARG 8 HG2 ARG 8 31.436 -4.918 4.395 84 HG3 ARG 8 HG1 ARG 8 30.716 -3.355 4.783 85 HD2 ARG 8 HD2 ARG 8 30.972 -3.719 6.987 86 HD3 ARG 8 HD1 ARG 8 30.129 -5.261 6.873 87 HE ARG 8 HE ARG 8 32.992 -4.863 6.930 88 HH11 ARG 8 HH21 ARG 8 30.368 -6.893 5.948 89 HH12 ARG 8 HH22 ARG 8 31.317 -8.343 5.925 90 HH21 ARG 8 HH11 ARG 8 34.243 -6.759 6.902 91 HH22 ARG 8 HH12 ARG 8 33.510 -8.266 6.465 92 H LEU 9 HN LEU 9 28.640 -5.994 1.096 93 HA LEU 9 HA LEU 9 26.138 -6.086 0.315 94 HB2 LEU 9 HB2 LEU 9 28.200 -8.110 0.507 95 HB3 LEU 9 HB1 LEU 9 26.591 -8.824 0.605 96 HG LEU 9 HG LEU 9 25.926 -7.629 -1.444 97 HD11 LEU 9 HD11 LEU 9 27.082 -5.711 -1.823 98 HD12 LEU 9 HD12 LEU 9 28.261 -6.759 -2.613 99 HD13 LEU 9 HD13 LEU 9 28.493 -6.280 -0.931 100 HD21 LEU 9 HD21 LEU 9 27.566 -8.794 -3.014 101 HD22 LEU 9 HD22 LEU 9 26.810 -9.829 -1.803 102 HD23 LEU 9 HD23 LEU 9 28.467 -9.270 -1.574 103 H SER 10 HN SER 10 27.011 -8.448 2.827 104 HA SER 10 HA SER 10 24.815 -9.538 3.709 105 HB2 SER 10 HB2 SER 10 26.667 -8.054 5.578 106 HB3 SER 10 HB1 SER 10 25.561 -9.344 6.044 107 HG SER 10 HG SER 10 27.358 -9.760 3.930 108 H HIS 11 HN HIS 11 22.808 -8.673 3.480 109 HA HIS 11 HA HIS 11 22.088 -6.509 5.320 110 HB2 HIS 11 HB2 HIS 11 22.556 -5.429 3.132 111 HB3 HIS 11 HB1 HIS 11 21.337 -6.464 2.388 112 HD2 HIS 11 HD2 HIS 11 20.930 -4.478 5.813 113 HE1 HIS 11 HE1 HIS 11 17.875 -3.290 3.153 114 HE2 HIS 11 HE2 HIS 11 18.777 -3.031 5.513 115 H LYS 12 HN LYS 12 21.664 -9.435 5.091 116 HA LYS 12 HA LYS 12 19.507 -10.638 4.306 117 HB2 LYS 12 HB2 LYS 12 20.119 -10.337 7.250 118 HB3 LYS 12 HB1 LYS 12 19.109 -11.600 6.545 119 HG2 LYS 12 HG2 LYS 12 20.996 -12.407 5.209 120 HG3 LYS 12 HG1 LYS 12 22.015 -11.107 5.830 121 HD2 LYS 12 HD2 LYS 12 20.665 -12.789 7.871 122 HD3 LYS 12 HD1 LYS 12 21.939 -13.576 6.939 123 HE2 LYS 12 HE2 LYS 12 23.548 -11.901 7.575 124 HE3 LYS 12 HE1 LYS 12 22.294 -10.893 8.297 125 HZ1 LYS 12 HZ1 LYS 12 22.145 -13.441 9.442 126 HZ2 LYS 12 HZ2 LYS 12 22.562 -11.973 10.191 127 HZ3 LYS 12 HZ3 LYS 12 23.767 -12.948 9.495 128 H GLY 13 HN GLY 13 17.626 -9.761 3.648 129 HA2 GLY 13 HA2 GLY 13 15.647 -8.987 5.522 130 HA3 GLY 13 HA1 GLY 13 16.307 -7.555 4.737 131 HA PRO 14 HA PRO 14 14.150 -7.961 0.928 132 HB2 PRO 14 HB2 PRO 14 16.429 -9.347 -0.424 133 HB3 PRO 14 HB1 PRO 14 15.512 -7.918 -0.939 134 HG2 PRO 14 HG2 PRO 14 17.962 -7.708 0.081 135 HG3 PRO 14 HG1 PRO 14 16.710 -6.498 0.408 136 HD2 PRO 14 HD2 PRO 14 17.819 -8.590 2.216 137 HD3 PRO 14 HD1 PRO 14 17.132 -7.000 2.615 138 H MET 15 HN MET 15 12.548 -9.359 0.483 139 HA MET 15 HA MET 15 12.961 -12.212 1.006 140 HB2 MET 15 HB2 MET 15 10.816 -10.416 1.429 141 HB3 MET 15 HB1 MET 15 10.274 -11.581 0.219 142 HG2 MET 15 HG2 MET 15 11.021 -13.432 1.693 143 HG3 MET 15 HG1 MET 15 11.499 -12.251 2.913 144 HE1 MET 15 HE1 MET 15 9.429 -12.772 5.073 145 HE2 MET 15 HE2 MET 15 10.320 -13.948 4.111 146 HE3 MET 15 HE3 MET 15 8.579 -14.123 4.311 147 HA PRO 16 HA PRO 16 11.551 -12.295 -3.512 148 HB2 PRO 16 HB2 PRO 16 11.128 -9.981 -4.864 149 HB3 PRO 16 HB1 PRO 16 9.911 -10.693 -3.791 150 HG2 PRO 16 HG2 PRO 16 11.623 -8.334 -3.385 151 HG3 PRO 16 HG1 PRO 16 10.042 -8.720 -2.693 152 HD2 PRO 16 HD2 PRO 16 12.596 -9.027 -1.445 153 HD3 PRO 16 HD1 PRO 16 11.017 -9.524 -0.800 154 H PHE 17 HN PHE 17 14.021 -12.704 -3.083 155 HA PHE 17 HA PHE 17 15.448 -12.112 -5.412 156 HB2 PHE 17 HB2 PHE 17 15.804 -9.880 -4.853 157 HB3 PHE 17 HB1 PHE 17 15.912 -10.225 -3.127 158 HD1 PHE 17 HD1 PHE 17 17.682 -10.540 -6.376 159 HD2 PHE 17 HD2 PHE 17 17.985 -10.855 -2.104 160 HE1 PHE 17 HE1 PHE 17 20.148 -10.725 -6.565 161 HE2 PHE 17 HE2 PHE 17 20.451 -11.039 -2.292 162 HZ PHE 17 HZ PHE 17 21.533 -10.974 -4.523 Start of MODEL 25 1 H1 LYS 1 HT1 LYS 1 -4.050 -11.358 -14.716 2 H2 LYS 1 HT2 LYS 1 -2.725 -11.056 -13.695 3 H3 LYS 1 HT3 LYS 1 -3.035 -12.633 -14.247 4 HA LYS 1 HA LYS 1 -1.702 -12.291 -15.958 5 HB2 LYS 1 HB2 LYS 1 -3.935 -11.566 -16.949 6 HB3 LYS 1 HB1 LYS 1 -3.417 -9.902 -16.674 7 HG2 LYS 1 HG2 LYS 1 -2.636 -10.197 -18.830 8 HG3 LYS 1 HG1 LYS 1 -1.226 -10.750 -17.926 9 HD2 LYS 1 HD2 LYS 1 -1.506 -12.534 -19.380 10 HD3 LYS 1 HD1 LYS 1 -2.491 -13.079 -18.022 11 HE2 LYS 1 HE2 LYS 1 -3.947 -13.384 -19.828 12 HE3 LYS 1 HE1 LYS 1 -4.417 -11.789 -19.241 13 HZ1 LYS 1 HZ1 LYS 1 -2.251 -11.680 -21.106 14 HZ2 LYS 1 HZ2 LYS 1 -3.725 -10.835 -21.109 15 HZ3 LYS 1 HZ3 LYS 1 -3.635 -12.395 -21.778 16 H PHE 2 HN PHE 2 0.127 -11.707 -14.753 17 HA PHE 2 HA PHE 2 1.798 -10.343 -13.936 18 HB2 PHE 2 HB2 PHE 2 1.889 -10.066 -16.473 19 HB3 PHE 2 HB1 PHE 2 1.054 -8.531 -16.232 20 HD1 PHE 2 HD1 PHE 2 4.086 -10.463 -15.241 21 HD2 PHE 2 HD2 PHE 2 2.228 -6.600 -15.514 22 HE1 PHE 2 HE1 PHE 2 6.238 -9.386 -14.639 23 HE2 PHE 2 HE2 PHE 2 4.379 -5.523 -14.911 24 HZ PHE 2 HZ PHE 2 6.384 -6.916 -14.474 25 H ARG 3 HN ARG 3 -0.828 -9.888 -12.818 26 HA ARG 3 HA ARG 3 -1.943 -7.507 -12.539 27 HB2 ARG 3 HB2 ARG 3 -2.103 -9.588 -10.997 28 HB3 ARG 3 HB1 ARG 3 -0.901 -8.751 -10.013 29 HG2 ARG 3 HG2 ARG 3 -2.486 -6.706 -10.191 30 HG3 ARG 3 HG1 ARG 3 -3.703 -7.877 -10.700 31 HD2 ARG 3 HD2 ARG 3 -2.148 -7.893 -8.102 32 HD3 ARG 3 HD1 ARG 3 -3.872 -7.588 -8.297 33 HE ARG 3 HE ARG 3 -2.593 -10.159 -8.217 34 HH11 ARG 3 HH21 ARG 3 -5.208 -8.324 -9.549 35 HH12 ARG 3 HH22 ARG 3 -6.239 -9.698 -9.773 36 HH21 ARG 3 HH11 ARG 3 -3.940 -11.964 -8.510 37 HH22 ARG 3 HH12 ARG 3 -5.521 -11.758 -9.185 38 H ARG 4 HN ARG 4 1.206 -8.269 -11.130 39 HA ARG 4 HA ARG 4 3.052 -6.739 -11.217 40 HB2 ARG 4 HB2 ARG 4 1.613 -4.866 -12.075 41 HB3 ARG 4 HB1 ARG 4 1.101 -4.579 -10.407 42 HG2 ARG 4 HG2 ARG 4 3.305 -4.014 -9.721 43 HG3 ARG 4 HG1 ARG 4 4.017 -4.653 -11.203 44 HD2 ARG 4 HD2 ARG 4 2.804 -2.918 -12.498 45 HD3 ARG 4 HD1 ARG 4 2.199 -2.247 -10.987 46 HE ARG 4 HE ARG 4 4.315 -1.337 -10.595 47 HH11 ARG 4 HH21 ARG 4 4.360 -3.630 -13.187 48 HH12 ARG 4 HH22 ARG 4 5.974 -3.245 -13.684 49 HH21 ARG 4 HH11 ARG 4 6.434 -0.829 -11.239 50 HH22 ARG 4 HH12 ARG 4 7.148 -1.660 -12.581 51 H GLN 5 HN GLN 5 4.281 -6.026 -9.390 52 HA GLN 5 HA GLN 5 3.214 -7.086 -6.868 53 HB2 GLN 5 HB2 GLN 5 5.546 -7.073 -6.114 54 HB3 GLN 5 HB1 GLN 5 5.399 -7.927 -7.651 55 HG2 GLN 5 HG2 GLN 5 5.944 -5.651 -8.746 56 HG3 GLN 5 HG1 GLN 5 6.489 -5.161 -7.144 57 HE21 GLN 5 HE21 GLN 5 8.710 -5.422 -6.950 58 HE22 GLN 5 HE22 GLN 5 9.608 -6.685 -7.643 59 H ARG 6 HN ARG 6 4.343 -5.843 -4.906 60 HA ARG 6 HA ARG 6 3.438 -3.055 -5.157 61 HB2 ARG 6 HB2 ARG 6 3.473 -5.070 -2.996 62 HB3 ARG 6 HB1 ARG 6 3.858 -3.426 -2.494 63 HG2 ARG 6 HG2 ARG 6 1.789 -2.605 -3.550 64 HG3 ARG 6 HG1 ARG 6 1.407 -4.243 -4.083 65 HD2 ARG 6 HD2 ARG 6 0.941 -4.982 -1.926 66 HD3 ARG 6 HD1 ARG 6 1.939 -3.741 -1.175 67 HE ARG 6 HE ARG 6 -0.365 -2.687 -2.571 68 HH11 ARG 6 HH21 ARG 6 0.887 -4.031 0.362 69 HH12 ARG 6 HH22 ARG 6 -0.325 -3.315 1.371 70 HH21 ARG 6 HH11 ARG 6 -1.961 -1.747 -1.254 71 HH22 ARG 6 HH12 ARG 6 -1.937 -2.022 0.456 72 HA PRO 7 HA PRO 7 7.551 -1.504 -4.766 73 HB2 PRO 7 HB2 PRO 7 7.190 0.744 -3.235 74 HB3 PRO 7 HB1 PRO 7 6.725 0.633 -4.942 75 HG2 PRO 7 HG2 PRO 7 5.037 0.405 -2.504 76 HG3 PRO 7 HG1 PRO 7 4.686 1.187 -4.055 77 HD2 PRO 7 HD2 PRO 7 3.707 -1.276 -3.380 78 HD3 PRO 7 HD1 PRO 7 4.028 -0.789 -5.059 79 H ARG 8 HN ARG 8 6.597 -0.197 -1.694 80 HA ARG 8 HA ARG 8 6.884 -1.117 0.497 81 HB2 ARG 8 HB2 ARG 8 9.250 -2.649 -0.613 82 HB3 ARG 8 HB1 ARG 8 8.638 -2.692 1.030 83 HG2 ARG 8 HG2 ARG 8 6.476 -3.229 -0.810 84 HG3 ARG 8 HG1 ARG 8 7.813 -4.342 -1.102 85 HD2 ARG 8 HD2 ARG 8 6.152 -5.119 0.636 86 HD3 ARG 8 HD1 ARG 8 7.826 -5.066 1.178 87 HE ARG 8 HE ARG 8 7.253 -3.342 2.641 88 HH11 ARG 8 HH21 ARG 8 4.743 -3.938 0.335 89 HH12 ARG 8 HH22 ARG 8 3.564 -2.977 1.163 90 HH21 ARG 8 HH11 ARG 8 5.709 -2.093 3.741 91 HH22 ARG 8 HH12 ARG 8 4.111 -1.932 3.092 92 H LEU 9 HN LEU 9 7.268 1.153 0.650 93 HA LEU 9 HA LEU 9 9.224 2.815 0.116 94 HB2 LEU 9 HB2 LEU 9 7.430 2.595 2.260 95 HB3 LEU 9 HB1 LEU 9 9.005 2.907 2.991 96 HG LEU 9 HG LEU 9 7.755 4.529 0.751 97 HD11 LEU 9 HD11 LEU 9 6.731 5.693 2.381 98 HD12 LEU 9 HD12 LEU 9 8.300 6.041 3.108 99 HD13 LEU 9 HD13 LEU 9 7.401 4.602 3.594 100 HD21 LEU 9 HD21 LEU 9 9.849 5.939 1.973 101 HD22 LEU 9 HD22 LEU 9 9.887 5.183 0.380 102 HD23 LEU 9 HD23 LEU 9 10.467 4.297 1.791 103 H SER 10 HN SER 10 9.633 0.757 3.011 104 HA SER 10 HA SER 10 12.543 1.079 2.769 105 HB2 SER 10 HB2 SER 10 11.454 1.533 4.960 106 HB3 SER 10 HB1 SER 10 10.922 -0.145 5.013 107 HG SER 10 HG SER 10 13.567 0.878 5.001 108 H HIS 11 HN HIS 11 13.945 -0.661 2.611 109 HA HIS 11 HA HIS 11 13.133 -2.868 1.087 110 HB2 HIS 11 HB2 HIS 11 15.535 -1.816 1.767 111 HB3 HIS 11 HB1 HIS 11 15.515 -3.246 2.798 112 HD2 HIS 11 HD2 HIS 11 14.625 -2.689 -1.062 113 HE1 HIS 11 HE1 HIS 11 16.750 -6.308 -0.611 114 HE2 HIS 11 HE2 HIS 11 15.632 -4.763 -2.288 115 H LYS 12 HN LYS 12 12.476 -2.234 4.267 116 HA LYS 12 HA LYS 12 12.736 -4.122 6.021 117 HB2 LYS 12 HB2 LYS 12 10.533 -2.493 5.305 118 HB3 LYS 12 HB1 LYS 12 9.899 -4.097 5.670 119 HG2 LYS 12 HG2 LYS 12 11.203 -4.088 7.799 120 HG3 LYS 12 HG1 LYS 12 11.706 -2.434 7.447 121 HD2 LYS 12 HD2 LYS 12 9.350 -1.714 7.419 122 HD3 LYS 12 HD1 LYS 12 8.836 -3.366 7.756 123 HE2 LYS 12 HE2 LYS 12 10.071 -3.322 9.891 124 HE3 LYS 12 HE1 LYS 12 10.594 -1.671 9.555 125 HZ1 LYS 12 HZ1 LYS 12 7.745 -2.106 9.349 126 HZ2 LYS 12 HZ2 LYS 12 8.603 -0.842 10.093 127 HZ3 LYS 12 HZ3 LYS 12 8.372 -2.313 10.912 128 H GLY 13 HN GLY 13 12.860 -6.270 6.137 129 HA2 GLY 13 HA2 GLY 13 11.915 -8.455 5.901 130 HA3 GLY 13 HA1 GLY 13 11.108 -7.913 4.433 131 HA PRO 14 HA PRO 14 15.146 -10.155 3.459 132 HB2 PRO 14 HB2 PRO 14 14.030 -12.293 2.157 133 HB3 PRO 14 HB1 PRO 14 14.383 -12.279 3.896 134 HG2 PRO 14 HG2 PRO 14 11.797 -11.880 2.486 135 HG3 PRO 14 HG1 PRO 14 12.140 -12.724 4.005 136 HD2 PRO 14 HD2 PRO 14 11.079 -10.194 3.897 137 HD3 PRO 14 HD1 PRO 14 12.060 -10.786 5.255 138 H MET 15 HN MET 15 15.427 -11.303 1.046 139 HA MET 15 HA MET 15 14.763 -9.138 -0.809 140 HB2 MET 15 HB2 MET 15 16.727 -11.424 -1.030 141 HB3 MET 15 HB1 MET 15 16.521 -10.136 -2.217 142 HG2 MET 15 HG2 MET 15 17.630 -8.612 -0.940 143 HG3 MET 15 HG1 MET 15 16.912 -9.200 0.558 144 HE1 MET 15 HE1 MET 15 19.313 -9.436 2.169 145 HE2 MET 15 HE2 MET 15 19.266 -8.206 0.908 146 HE3 MET 15 HE3 MET 15 20.697 -9.215 1.090 147 HA PRO 16 HA PRO 16 11.443 -12.019 -2.188 148 HB2 PRO 16 HB2 PRO 16 11.453 -10.013 -4.403 149 HB3 PRO 16 HB1 PRO 16 10.082 -10.713 -3.523 150 HG2 PRO 16 HG2 PRO 16 10.936 -8.244 -3.028 151 HG3 PRO 16 HG1 PRO 16 10.334 -9.298 -1.736 152 HD2 PRO 16 HD2 PRO 16 13.128 -8.465 -2.330 153 HD3 PRO 16 HD1 PRO 16 12.390 -8.931 -0.784 154 H PHE 17 HN PHE 17 13.822 -10.562 -4.408 155 HA PHE 17 HA PHE 17 14.217 -13.221 -5.635 156 HB2 PHE 17 HB2 PHE 17 14.236 -10.609 -7.158 157 HB3 PHE 17 HB1 PHE 17 14.360 -12.236 -7.825 158 HD1 PHE 17 HD2 PHE 17 12.390 -13.864 -7.319 159 HD2 PHE 17 HD1 PHE 17 12.130 -9.594 -6.938 160 HE1 PHE 17 HE2 PHE 17 9.917 -14.004 -7.454 161 HE2 PHE 17 HE1 PHE 17 9.657 -9.733 -7.073 162 HZ PHE 17 HZ PHE 17 8.551 -11.937 -7.330 Start of MODEL 26 1 H1 LYS 1 HT1 LYS 1 32.072 16.008 8.722 2 H2 LYS 1 HT2 LYS 1 33.191 16.998 7.913 3 H3 LYS 1 HT3 LYS 1 33.496 15.336 8.093 4 HA LYS 1 HA LYS 1 32.159 16.646 6.007 5 HB2 LYS 1 HB2 LYS 1 32.599 13.705 6.613 6 HB3 LYS 1 HB1 LYS 1 32.208 14.382 5.031 7 HG2 LYS 1 HG2 LYS 1 34.356 14.954 4.660 8 HG3 LYS 1 HG1 LYS 1 34.474 15.755 6.227 9 HD2 LYS 1 HD2 LYS 1 34.860 13.584 7.322 10 HD3 LYS 1 HD1 LYS 1 34.722 12.768 5.764 11 HE2 LYS 1 HE2 LYS 1 36.617 14.919 5.535 12 HE3 LYS 1 HE1 LYS 1 37.050 13.910 6.916 13 HZ1 LYS 1 HZ1 LYS 1 36.853 13.192 4.076 14 HZ2 LYS 1 HZ2 LYS 1 36.551 11.998 5.247 15 HZ3 LYS 1 HZ3 LYS 1 38.052 12.793 5.208 16 H PHE 2 HN PHE 2 30.144 15.845 4.994 17 HA PHE 2 HA PHE 2 28.165 14.754 6.868 18 HB2 PHE 2 HB2 PHE 2 28.277 17.426 6.628 19 HB3 PHE 2 HB1 PHE 2 27.263 17.063 5.232 20 HD1 PHE 2 HD2 PHE 2 27.610 16.419 8.896 21 HD2 PHE 2 HD1 PHE 2 24.979 16.534 5.503 22 HE1 PHE 2 HE2 PHE 2 25.663 16.083 10.395 23 HE2 PHE 2 HE1 PHE 2 23.032 16.198 7.001 24 HZ PHE 2 HZ PHE 2 23.374 15.973 9.447 25 H ARG 3 HN ARG 3 27.540 12.974 5.811 26 HA ARG 3 HA ARG 3 27.330 12.983 2.896 27 HB2 ARG 3 HB2 ARG 3 27.788 10.998 4.944 28 HB3 ARG 3 HB1 ARG 3 26.449 10.512 3.904 29 HG2 ARG 3 HG2 ARG 3 27.843 10.887 1.911 30 HG3 ARG 3 HG1 ARG 3 29.184 11.398 2.937 31 HD2 ARG 3 HD2 ARG 3 29.782 9.266 3.332 32 HD3 ARG 3 HD1 ARG 3 28.145 8.847 3.828 33 HE ARG 3 HE ARG 3 27.828 7.915 1.733 34 HH11 ARG 3 HH21 ARG 3 30.468 10.153 1.689 35 HH12 ARG 3 HH22 ARG 3 30.921 9.798 0.056 36 HH21 ARG 3 HH11 ARG 3 28.417 7.446 -0.409 37 HH22 ARG 3 HH12 ARG 3 29.761 8.266 -1.133 38 H ARG 4 HN ARG 4 25.327 12.707 5.756 39 HA ARG 4 HA ARG 4 23.096 13.630 5.818 40 HB2 ARG 4 HB2 ARG 4 23.054 13.997 3.321 41 HB3 ARG 4 HB1 ARG 4 22.613 12.294 3.151 42 HG2 ARG 4 HG2 ARG 4 20.482 13.039 3.362 43 HG3 ARG 4 HG1 ARG 4 20.853 13.151 5.083 44 HD2 ARG 4 HD2 ARG 4 19.950 15.279 4.388 45 HD3 ARG 4 HD1 ARG 4 21.673 15.492 4.682 46 HE ARG 4 HE ARG 4 21.087 14.862 1.934 47 HH11 ARG 4 HH21 ARG 4 21.219 17.343 4.342 48 HH12 ARG 4 HH22 ARG 4 21.465 18.626 3.205 49 HH21 ARG 4 HH11 ARG 4 21.406 16.540 0.436 50 HH22 ARG 4 HH12 ARG 4 21.571 18.172 0.994 51 H GLN 5 HN GLN 5 22.532 12.366 7.484 52 HA GLN 5 HA GLN 5 22.238 9.475 7.074 53 HB2 GLN 5 HB2 GLN 5 22.831 11.220 9.352 54 HB3 GLN 5 HB1 GLN 5 21.643 9.967 9.719 55 HG2 GLN 5 HG2 GLN 5 23.131 8.226 9.029 56 HG3 GLN 5 HG1 GLN 5 24.252 9.378 8.305 57 HE21 GLN 5 HE21 GLN 5 25.551 10.728 9.795 58 HE22 GLN 5 HE22 GLN 5 25.773 10.249 11.409 59 H ARG 6 HN ARG 6 20.318 9.266 5.973 60 HA ARG 6 HA ARG 6 17.915 10.459 7.169 61 HB2 ARG 6 HB2 ARG 6 18.768 9.802 4.471 62 HB3 ARG 6 HB1 ARG 6 17.186 9.115 4.827 63 HG2 ARG 6 HG2 ARG 6 16.413 11.344 5.610 64 HG3 ARG 6 HG1 ARG 6 17.992 12.016 5.198 65 HD2 ARG 6 HD2 ARG 6 17.665 11.677 2.886 66 HD3 ARG 6 HD1 ARG 6 16.355 10.530 3.150 67 HE ARG 6 HE ARG 6 16.127 13.400 3.053 68 HH11 ARG 6 HH21 ARG 6 14.846 10.466 4.368 69 HH12 ARG 6 HH22 ARG 6 13.246 11.095 4.576 70 HH21 ARG 6 HH11 ARG 6 14.028 14.230 3.316 71 HH22 ARG 6 HH12 ARG 6 12.783 13.226 3.981 72 HA PRO 7 HA PRO 7 16.621 6.389 8.450 73 HB2 PRO 7 HB2 PRO 7 13.968 6.601 8.603 74 HB3 PRO 7 HB1 PRO 7 15.004 7.670 9.572 75 HG2 PRO 7 HG2 PRO 7 13.524 8.238 7.059 76 HG3 PRO 7 HG1 PRO 7 13.780 9.271 8.475 77 HD2 PRO 7 HD2 PRO 7 15.267 9.363 6.086 78 HD3 PRO 7 HD1 PRO 7 15.733 10.105 7.634 79 H ARG 8 HN ARG 8 15.501 4.439 7.864 80 HA ARG 8 HA ARG 8 13.888 3.485 6.120 81 HB2 ARG 8 HB2 ARG 8 14.988 3.247 3.861 82 HB3 ARG 8 HB1 ARG 8 14.466 4.882 4.223 83 HG2 ARG 8 HG2 ARG 8 16.594 5.613 3.917 84 HG3 ARG 8 HG1 ARG 8 17.141 4.558 5.220 85 HD2 ARG 8 HD2 ARG 8 17.225 2.678 3.544 86 HD3 ARG 8 HD1 ARG 8 16.864 3.857 2.288 87 HE ARG 8 HE ARG 8 19.385 3.520 3.676 88 HH11 ARG 8 HH21 ARG 8 17.316 5.608 1.851 89 HH12 ARG 8 HH22 ARG 8 18.602 6.631 1.303 90 HH21 ARG 8 HH11 ARG 8 21.076 4.860 2.968 91 HH22 ARG 8 HH12 ARG 8 20.730 6.208 1.935 92 H LEU 9 HN LEU 9 15.628 2.716 8.189 93 HA LEU 9 HA LEU 9 17.701 1.126 8.023 94 HB2 LEU 9 HB2 LEU 9 15.402 1.123 9.636 95 HB3 LEU 9 HB1 LEU 9 15.643 -0.553 9.141 96 HG LEU 9 HG LEU 9 18.055 -0.335 9.823 97 HD11 LEU 9 HD11 LEU 9 18.898 1.681 10.370 98 HD12 LEU 9 HD12 LEU 9 17.668 1.891 11.616 99 HD13 LEU 9 HD13 LEU 9 17.343 2.404 9.960 100 HD21 LEU 9 HD21 LEU 9 16.062 0.287 12.025 101 HD22 LEU 9 HD22 LEU 9 17.600 -0.555 12.206 102 HD23 LEU 9 HD23 LEU 9 16.284 -1.308 11.307 103 H SER 10 HN SER 10 18.470 -0.618 6.973 104 HA SER 10 HA SER 10 16.730 -1.876 4.967 105 HB2 SER 10 HB2 SER 10 19.600 -2.583 5.086 106 HB3 SER 10 HB1 SER 10 18.590 -2.190 3.697 107 HG SER 10 HG SER 10 18.625 0.026 4.728 108 H HIS 11 HN HIS 11 17.152 -4.255 4.583 109 HA HIS 11 HA HIS 11 17.763 -5.731 7.049 110 HB2 HIS 11 HB2 HIS 11 15.242 -5.242 6.782 111 HB3 HIS 11 HB1 HIS 11 15.300 -6.401 5.453 112 HD2 HIS 11 HD2 HIS 11 15.026 -9.012 6.311 113 HE1 HIS 11 HE1 HIS 11 16.106 -8.433 10.351 114 HE2 HIS 11 HE2 HIS 11 15.289 -10.135 8.653 115 H LYS 12 HN LYS 12 19.649 -5.892 5.442 116 HA LYS 12 HA LYS 12 20.079 -7.007 3.145 117 HB2 LYS 12 HB2 LYS 12 21.547 -6.997 5.417 118 HB3 LYS 12 HB1 LYS 12 21.298 -8.730 5.207 119 HG2 LYS 12 HG2 LYS 12 22.066 -8.487 2.826 120 HG3 LYS 12 HG1 LYS 12 22.468 -6.806 3.180 121 HD2 LYS 12 HD2 LYS 12 24.510 -7.706 3.689 122 HD3 LYS 12 HD1 LYS 12 23.732 -8.016 5.241 123 HE2 LYS 12 HE2 LYS 12 24.708 -10.095 4.586 124 HE3 LYS 12 HE1 LYS 12 22.981 -10.254 4.264 125 HZ1 LYS 12 HZ1 LYS 12 23.377 -10.516 2.113 126 HZ2 LYS 12 HZ2 LYS 12 25.037 -10.600 2.468 127 HZ3 LYS 12 HZ3 LYS 12 24.330 -9.115 2.041 128 H GLY 13 HN GLY 13 19.194 -8.508 1.885 129 HA2 GLY 13 HA2 GLY 13 18.632 -10.730 1.300 130 HA3 GLY 13 HA1 GLY 13 18.464 -11.114 3.010 131 HA PRO 14 HA PRO 14 14.417 -8.746 2.057 132 HB2 PRO 14 HB2 PRO 14 14.073 -7.721 -0.459 133 HB3 PRO 14 HB1 PRO 14 14.824 -6.818 0.870 134 HG2 PRO 14 HG2 PRO 14 16.096 -8.236 -1.413 135 HG3 PRO 14 HG1 PRO 14 16.543 -6.705 -0.642 136 HD2 PRO 14 HD2 PRO 14 17.846 -9.070 -0.152 137 HD3 PRO 14 HD1 PRO 14 17.751 -7.742 1.027 138 H MET 15 HN MET 15 12.766 -10.121 1.855 139 HA MET 15 HA MET 15 12.560 -12.552 0.909 140 HB2 MET 15 HB2 MET 15 10.596 -10.393 1.123 141 HB3 MET 15 HB1 MET 15 10.127 -11.678 0.005 142 HG2 MET 15 HG2 MET 15 11.164 -12.224 2.795 143 HG3 MET 15 HG1 MET 15 9.448 -12.046 2.428 144 HE1 MET 15 HE1 MET 15 11.199 -15.187 3.405 145 HE2 MET 15 HE2 MET 15 9.525 -15.629 3.078 146 HE3 MET 15 HE3 MET 15 9.889 -14.076 3.825 147 HA PRO 16 HA PRO 16 11.130 -11.141 -3.709 148 HB2 PRO 16 HB2 PRO 16 13.175 -8.958 -3.698 149 HB3 PRO 16 HB1 PRO 16 11.630 -9.050 -4.562 150 HG2 PRO 16 HG2 PRO 16 12.043 -7.646 -2.244 151 HG3 PRO 16 HG1 PRO 16 10.470 -8.215 -2.820 152 HD2 PRO 16 HD2 PRO 16 11.913 -9.078 -0.478 153 HD3 PRO 16 HD1 PRO 16 10.324 -9.620 -1.049 154 H PHE 17 HN PHE 17 14.481 -10.252 -2.828 155 HA PHE 17 HA PHE 17 15.440 -12.634 -4.292 156 HB2 PHE 17 HB2 PHE 17 16.286 -9.770 -4.583 157 HB3 PHE 17 HB1 PHE 17 17.447 -11.065 -4.874 158 HD1 PHE 17 HD1 PHE 17 17.046 -12.742 -6.659 159 HD2 PHE 17 HD2 PHE 17 14.434 -9.381 -6.083 160 HE1 PHE 17 HE1 PHE 17 16.069 -13.115 -8.907 161 HE2 PHE 17 HE2 PHE 17 13.458 -9.754 -8.331 162 HZ PHE 17 HZ PHE 17 14.275 -11.622 -9.744 Start of MODEL 27 1 H1 LYS 1 HT1 LYS 1 36.455 6.584 2.732 2 H2 LYS 1 HT2 LYS 1 36.148 7.418 1.285 3 H3 LYS 1 HT3 LYS 1 35.469 5.883 1.544 4 HA LYS 1 HA LYS 1 34.664 8.484 2.602 5 HB2 LYS 1 HB2 LYS 1 33.464 7.223 0.772 6 HB3 LYS 1 HB1 LYS 1 33.099 5.969 1.957 7 HG2 LYS 1 HG2 LYS 1 31.302 7.162 2.598 8 HG3 LYS 1 HG1 LYS 1 32.393 8.424 3.171 9 HD2 LYS 1 HD2 LYS 1 32.433 9.390 0.875 10 HD3 LYS 1 HD1 LYS 1 31.265 8.170 0.367 11 HE2 LYS 1 HE2 LYS 1 30.793 10.150 2.614 12 HE3 LYS 1 HE1 LYS 1 30.203 10.359 0.966 13 HZ1 LYS 1 HZ1 LYS 1 29.077 8.847 3.047 14 HZ2 LYS 1 HZ2 LYS 1 29.512 7.790 1.789 15 HZ3 LYS 1 HZ3 LYS 1 28.476 9.101 1.481 16 H PHE 2 HN PHE 2 36.105 7.887 4.555 17 HA PHE 2 HA PHE 2 36.270 7.317 6.769 18 HB2 PHE 2 HB2 PHE 2 34.340 8.614 7.176 19 HB3 PHE 2 HB1 PHE 2 33.281 7.438 6.403 20 HD1 PHE 2 HD1 PHE 2 35.429 8.059 9.369 21 HD2 PHE 2 HD2 PHE 2 32.424 5.551 7.598 22 HE1 PHE 2 HE1 PHE 2 35.078 6.937 11.553 23 HE2 PHE 2 HE2 PHE 2 32.074 4.430 9.783 24 HZ PHE 2 HZ PHE 2 33.400 5.124 11.760 25 H ARG 3 HN ARG 3 36.296 5.561 8.206 26 HA ARG 3 HA ARG 3 36.857 3.096 7.420 27 HB2 ARG 3 HB2 ARG 3 35.447 4.076 9.849 28 HB3 ARG 3 HB1 ARG 3 35.506 2.333 9.587 29 HG2 ARG 3 HG2 ARG 3 37.900 2.331 9.520 30 HG3 ARG 3 HG1 ARG 3 37.962 4.093 9.433 31 HD2 ARG 3 HD2 ARG 3 37.761 4.315 11.674 32 HD3 ARG 3 HD1 ARG 3 36.462 3.128 11.753 33 HE ARG 3 HE ARG 3 39.074 1.960 11.326 34 HH11 ARG 3 HH21 ARG 3 36.768 3.147 13.618 35 HH12 ARG 3 HH22 ARG 3 37.367 2.183 14.927 36 HH21 ARG 3 HH11 ARG 3 39.863 0.692 13.037 37 HH22 ARG 3 HH12 ARG 3 39.119 0.794 14.598 38 H ARG 4 HN ARG 4 33.718 3.176 8.916 39 HA ARG 4 HA ARG 4 31.585 2.790 7.855 40 HB2 ARG 4 HB2 ARG 4 31.277 1.489 5.950 41 HB3 ARG 4 HB1 ARG 4 32.738 2.389 5.581 42 HG2 ARG 4 HG2 ARG 4 33.881 0.243 6.742 43 HG3 ARG 4 HG1 ARG 4 32.379 -0.515 6.230 44 HD2 ARG 4 HD2 ARG 4 33.027 0.807 3.948 45 HD3 ARG 4 HD1 ARG 4 34.636 0.485 4.590 46 HE ARG 4 HE ARG 4 32.805 -1.785 4.540 47 HH11 ARG 4 HH21 ARG 4 35.342 0.006 3.012 48 HH12 ARG 4 HH22 ARG 4 35.857 -1.311 2.015 49 HH21 ARG 4 HH11 ARG 4 33.471 -3.513 3.231 50 HH22 ARG 4 HH12 ARG 4 34.798 -3.304 2.138 51 H GLN 5 HN GLN 5 30.269 0.702 7.937 52 HA GLN 5 HA GLN 5 31.273 -0.866 10.207 53 HB2 GLN 5 HB2 GLN 5 28.505 -0.604 9.008 54 HB3 GLN 5 HB1 GLN 5 28.905 -1.625 10.391 55 HG2 GLN 5 HG2 GLN 5 29.757 1.233 10.494 56 HG3 GLN 5 HG1 GLN 5 28.042 0.885 10.709 57 HE21 GLN 5 HE21 GLN 5 28.012 1.352 12.997 58 HE22 GLN 5 HE22 GLN 5 28.824 0.378 14.126 59 H ARG 6 HN ARG 6 28.794 -2.357 8.456 60 HA ARG 6 HA ARG 6 30.670 -4.422 7.528 61 HB2 ARG 6 HB2 ARG 6 27.963 -5.245 7.183 62 HB3 ARG 6 HB1 ARG 6 29.154 -5.869 8.320 63 HG2 ARG 6 HG2 ARG 6 27.268 -5.140 9.613 64 HG3 ARG 6 HG1 ARG 6 28.535 -3.943 9.865 65 HD2 ARG 6 HD2 ARG 6 27.001 -2.400 9.231 66 HD3 ARG 6 HD1 ARG 6 27.210 -3.024 7.596 67 HE ARG 6 HE ARG 6 25.181 -4.178 7.809 68 HH11 ARG 6 HH21 ARG 6 26.183 -2.720 10.784 69 HH12 ARG 6 HH22 ARG 6 24.667 -2.978 11.579 70 HH21 ARG 6 HH11 ARG 6 23.193 -4.524 8.848 71 HH22 ARG 6 HH12 ARG 6 22.975 -3.999 10.485 72 HA PRO 7 HA PRO 7 29.895 -3.562 3.285 73 HB2 PRO 7 HB2 PRO 7 29.616 -6.050 2.159 74 HB3 PRO 7 HB1 PRO 7 31.170 -5.374 2.680 75 HG2 PRO 7 HG2 PRO 7 29.445 -7.387 4.001 76 HG3 PRO 7 HG1 PRO 7 31.209 -7.246 3.975 77 HD2 PRO 7 HD2 PRO 7 29.618 -6.496 6.110 78 HD3 PRO 7 HD1 PRO 7 31.251 -5.865 5.806 79 H ARG 8 HN ARG 8 27.985 -6.500 3.422 80 HA ARG 8 HA ARG 8 25.609 -6.675 3.703 81 HB2 ARG 8 HB2 ARG 8 25.448 -4.003 2.275 82 HB3 ARG 8 HB1 ARG 8 24.088 -5.010 2.722 83 HG2 ARG 8 HG2 ARG 8 24.277 -4.576 4.972 84 HG3 ARG 8 HG1 ARG 8 26.014 -4.305 4.900 85 HD2 ARG 8 HD2 ARG 8 25.764 -2.108 4.112 86 HD3 ARG 8 HD1 ARG 8 24.142 -2.413 3.499 87 HE ARG 8 HE ARG 8 24.870 -1.730 6.234 88 HH11 ARG 8 HH21 ARG 8 22.523 -3.030 4.051 89 HH12 ARG 8 HH22 ARG 8 21.170 -2.665 5.070 90 HH21 ARG 8 HH11 ARG 8 23.101 -1.233 7.568 91 HH22 ARG 8 HH12 ARG 8 21.498 -1.647 7.061 92 H LEU 9 HN LEU 9 27.581 -7.600 1.841 93 HA LEU 9 HA LEU 9 27.389 -7.574 -0.776 94 HB2 LEU 9 HB2 LEU 9 26.957 -10.149 0.752 95 HB3 LEU 9 HB1 LEU 9 27.603 -9.999 -0.881 96 HG LEU 9 HG LEU 9 28.872 -8.834 1.618 97 HD11 LEU 9 HD11 LEU 9 29.021 -11.448 0.339 98 HD12 LEU 9 HD12 LEU 9 29.675 -10.925 1.891 99 HD13 LEU 9 HD13 LEU 9 30.599 -10.666 0.411 100 HD21 LEU 9 HD21 LEU 9 30.823 -8.719 -0.174 101 HD22 LEU 9 HD22 LEU 9 29.624 -7.430 -0.079 102 HD23 LEU 9 HD23 LEU 9 29.480 -8.678 -1.317 103 H SER 10 HN SER 10 25.051 -9.706 0.872 104 HA SER 10 HA SER 10 23.187 -9.301 -1.362 105 HB2 SER 10 HB2 SER 10 23.571 -11.414 0.711 106 HB3 SER 10 HB1 SER 10 21.955 -11.178 0.052 107 HG SER 10 HG SER 10 23.364 -11.137 -2.042 108 H HIS 11 HN HIS 11 23.791 -8.100 1.702 109 HA HIS 11 HA HIS 11 22.596 -6.795 3.163 110 HB2 HIS 11 HB2 HIS 11 22.098 -5.630 0.955 111 HB3 HIS 11 HB1 HIS 11 20.562 -6.498 0.953 112 HD2 HIS 11 HD2 HIS 11 20.571 -3.190 1.439 113 HE1 HIS 11 HE1 HIS 11 19.627 -4.207 5.426 114 HE2 HIS 11 HE2 HIS 11 19.628 -2.330 3.717 115 H LYS 12 HN LYS 12 22.223 -9.506 3.445 116 HA LYS 12 HA LYS 12 20.066 -10.944 3.459 117 HB2 LYS 12 HB2 LYS 12 22.120 -10.786 5.227 118 HB3 LYS 12 HB1 LYS 12 20.752 -10.391 6.270 119 HG2 LYS 12 HG2 LYS 12 19.578 -12.433 5.348 120 HG3 LYS 12 HG1 LYS 12 21.094 -12.864 4.556 121 HD2 LYS 12 HD2 LYS 12 22.131 -12.562 6.938 122 HD3 LYS 12 HD1 LYS 12 20.468 -12.745 7.497 123 HE2 LYS 12 HE2 LYS 12 22.185 -14.727 6.013 124 HE3 LYS 12 HE1 LYS 12 21.274 -14.955 7.506 125 HZ1 LYS 12 HZ1 LYS 12 19.724 -15.842 6.199 126 HZ2 LYS 12 HZ2 LYS 12 20.414 -15.213 4.779 127 HZ3 LYS 12 HZ3 LYS 12 19.368 -14.256 5.716 128 H GLY 13 HN GLY 13 17.992 -10.304 3.230 129 HA2 GLY 13 HA2 GLY 13 16.357 -9.579 5.310 130 HA3 GLY 13 HA1 GLY 13 16.890 -8.047 4.626 131 HA PRO 14 HA PRO 14 14.222 -8.038 1.133 132 HB2 PRO 14 HB2 PRO 14 16.292 -9.181 -0.693 133 HB3 PRO 14 HB1 PRO 14 15.307 -7.717 -0.879 134 HG2 PRO 14 HG2 PRO 14 17.879 -7.591 -0.197 135 HG3 PRO 14 HG1 PRO 14 16.683 -6.457 0.452 136 HD2 PRO 14 HD2 PRO 14 18.041 -8.734 1.809 137 HD3 PRO 14 HD1 PRO 14 17.411 -7.223 2.497 138 H MET 15 HN MET 15 12.612 -9.388 0.534 139 HA MET 15 HA MET 15 13.063 -12.272 0.775 140 HB2 MET 15 HB2 MET 15 10.901 -10.520 1.395 141 HB3 MET 15 HB1 MET 15 10.344 -11.670 0.180 142 HG2 MET 15 HG2 MET 15 11.171 -13.538 1.554 143 HG3 MET 15 HG1 MET 15 11.752 -12.397 2.766 144 HE1 MET 15 HE1 MET 15 10.530 -11.916 4.765 145 HE2 MET 15 HE2 MET 15 10.462 -13.667 4.581 146 HE3 MET 15 HE3 MET 15 9.037 -12.792 5.134 147 HA PRO 16 HA PRO 16 11.035 -11.677 -3.661 148 HB2 PRO 16 HB2 PRO 16 12.330 -9.093 -4.357 149 HB3 PRO 16 HB1 PRO 16 10.689 -9.666 -4.710 150 HG2 PRO 16 HG2 PRO 16 11.154 -7.804 -2.860 151 HG3 PRO 16 HG1 PRO 16 9.877 -9.017 -2.667 152 HD2 PRO 16 HD2 PRO 16 12.559 -8.877 -1.347 153 HD3 PRO 16 HD1 PRO 16 11.009 -9.457 -0.694 154 H PHE 17 HN PHE 17 14.210 -10.735 -2.589 155 HA PHE 17 HA PHE 17 15.402 -12.297 -4.797 156 HB2 PHE 17 HB2 PHE 17 15.633 -9.657 -4.824 157 HB3 PHE 17 HB1 PHE 17 16.905 -9.986 -3.646 158 HD1 PHE 17 HD1 PHE 17 15.798 -10.489 -7.127 159 HD2 PHE 17 HD2 PHE 17 18.914 -11.221 -4.262 160 HE1 PHE 17 HE1 PHE 17 17.326 -11.164 -8.961 161 HE2 PHE 17 HE2 PHE 17 20.442 -11.895 -6.096 162 HZ PHE 17 HZ PHE 17 19.648 -11.866 -8.445 Start of MODEL 28 1 H1 LYS 1 HT1 LYS 1 16.702 -6.608 19.321 2 H2 LYS 1 HT2 LYS 1 17.764 -6.509 17.998 3 H3 LYS 1 HT3 LYS 1 16.519 -5.366 18.181 4 HA LYS 1 HA LYS 1 17.831 -5.127 20.522 5 HB2 LYS 1 HB2 LYS 1 19.544 -6.655 19.108 6 HB3 LYS 1 HB1 LYS 1 20.050 -5.064 18.538 7 HG2 LYS 1 HG2 LYS 1 21.377 -5.332 20.443 8 HG3 LYS 1 HG1 LYS 1 20.002 -4.436 21.086 9 HD2 LYS 1 HD2 LYS 1 20.033 -6.140 22.629 10 HD3 LYS 1 HD1 LYS 1 19.051 -6.932 21.397 11 HE2 LYS 1 HE2 LYS 1 20.862 -8.423 22.128 12 HE3 LYS 1 HE1 LYS 1 21.093 -7.959 20.442 13 HZ1 LYS 1 HZ1 LYS 1 22.815 -7.543 22.621 14 HZ2 LYS 1 HZ2 LYS 1 22.327 -6.028 22.027 15 HZ3 LYS 1 HZ3 LYS 1 23.064 -7.153 20.990 16 H PHE 2 HN PHE 2 18.473 -2.956 20.798 17 HA PHE 2 HA PHE 2 17.660 -1.194 18.580 18 HB2 PHE 2 HB2 PHE 2 16.495 -1.015 20.805 19 HB3 PHE 2 HB1 PHE 2 18.026 -0.476 21.495 20 HD1 PHE 2 HD2 PHE 2 15.588 0.287 18.762 21 HD2 PHE 2 HD1 PHE 2 18.669 1.782 21.354 22 HE1 PHE 2 HE2 PHE 2 15.139 2.592 17.965 23 HE2 PHE 2 HE1 PHE 2 18.218 4.088 20.559 24 HZ PHE 2 HZ PHE 2 16.453 4.493 18.864 25 H ARG 3 HN ARG 3 20.285 -2.499 18.783 26 HA ARG 3 HA ARG 3 22.451 -1.289 19.699 27 HB2 ARG 3 HB2 ARG 3 21.870 -2.245 16.920 28 HB3 ARG 3 HB1 ARG 3 23.435 -1.519 17.288 29 HG2 ARG 3 HG2 ARG 3 22.403 -3.585 19.178 30 HG3 ARG 3 HG1 ARG 3 22.995 -4.138 17.611 31 HD2 ARG 3 HD2 ARG 3 24.545 -2.365 19.518 32 HD3 ARG 3 HD1 ARG 3 24.787 -4.101 19.338 33 HE ARG 3 HE ARG 3 25.041 -3.061 16.790 34 HH11 ARG 3 HH21 ARG 3 26.503 -2.592 19.891 35 HH12 ARG 3 HH22 ARG 3 28.050 -2.149 19.248 36 HH21 ARG 3 HH11 ARG 3 27.066 -2.481 15.940 37 HH22 ARG 3 HH12 ARG 3 28.368 -2.086 17.011 38 H ARG 4 HN ARG 4 22.135 0.869 20.261 39 HA ARG 4 HA ARG 4 21.241 3.069 19.169 40 HB2 ARG 4 HB2 ARG 4 22.685 3.066 21.153 41 HB3 ARG 4 HB1 ARG 4 24.102 2.862 20.123 42 HG2 ARG 4 HG2 ARG 4 22.394 5.096 19.287 43 HG3 ARG 4 HG1 ARG 4 23.042 5.292 20.916 44 HD2 ARG 4 HD2 ARG 4 25.312 4.911 20.092 45 HD3 ARG 4 HD1 ARG 4 24.698 4.613 18.469 46 HE ARG 4 HE ARG 4 23.756 7.095 18.991 47 HH11 ARG 4 HH21 ARG 4 26.856 5.597 19.345 48 HH12 ARG 4 HH22 ARG 4 27.746 7.058 19.078 49 HH21 ARG 4 HH11 ARG 4 24.918 9.015 18.640 50 HH22 ARG 4 HH12 ARG 4 26.649 8.994 18.679 51 H GLN 5 HN GLN 5 21.638 4.557 17.599 52 HA GLN 5 HA GLN 5 23.295 5.471 15.950 53 HB2 GLN 5 HB2 GLN 5 23.924 4.009 14.081 54 HB3 GLN 5 HB1 GLN 5 24.574 3.389 15.590 55 HG2 GLN 5 HG2 GLN 5 23.570 1.421 15.072 56 HG3 GLN 5 HG1 GLN 5 22.027 2.219 15.371 57 HE21 GLN 5 HE21 GLN 5 20.642 1.848 13.645 58 HE22 GLN 5 HE22 GLN 5 21.103 1.833 12.012 59 H ARG 6 HN ARG 6 22.695 5.827 13.636 60 HA ARG 6 HA ARG 6 20.434 6.956 13.120 61 HB2 ARG 6 HB2 ARG 6 21.978 5.113 11.364 62 HB3 ARG 6 HB1 ARG 6 20.454 5.772 10.766 63 HG2 ARG 6 HG2 ARG 6 21.228 8.048 11.195 64 HG3 ARG 6 HG1 ARG 6 22.723 7.433 11.901 65 HD2 ARG 6 HD2 ARG 6 23.584 6.773 9.850 66 HD3 ARG 6 HD1 ARG 6 21.990 6.571 9.130 67 HE ARG 6 HE ARG 6 22.481 9.310 9.769 68 HH11 ARG 6 HH21 ARG 6 23.249 6.769 7.549 69 HH12 ARG 6 HH22 ARG 6 23.570 7.837 6.223 70 HH21 ARG 6 HH11 ARG 6 22.899 10.717 8.035 71 HH22 ARG 6 HH12 ARG 6 23.370 10.071 6.498 72 HA PRO 7 HA PRO 7 16.983 4.193 13.700 73 HB2 PRO 7 HB2 PRO 7 15.103 5.367 12.103 74 HB3 PRO 7 HB1 PRO 7 15.615 6.047 13.660 75 HG2 PRO 7 HG2 PRO 7 16.431 6.813 10.901 76 HG3 PRO 7 HG1 PRO 7 16.083 7.839 12.302 77 HD2 PRO 7 HD2 PRO 7 18.631 7.232 11.504 78 HD3 PRO 7 HD1 PRO 7 18.196 7.576 13.194 79 H ARG 8 HN ARG 8 18.957 3.634 11.475 80 HA ARG 8 HA ARG 8 17.212 2.395 9.461 81 HB2 ARG 8 HB2 ARG 8 19.332 1.981 8.234 82 HB3 ARG 8 HB1 ARG 8 19.085 3.691 8.593 83 HG2 ARG 8 HG2 ARG 8 20.530 3.441 10.607 84 HG3 ARG 8 HG1 ARG 8 20.841 1.768 10.144 85 HD2 ARG 8 HD2 ARG 8 21.608 2.727 7.880 86 HD3 ARG 8 HD1 ARG 8 21.646 4.289 8.693 87 HE ARG 8 HE ARG 8 23.557 3.596 9.821 88 HH11 ARG 8 HH21 ARG 8 21.915 0.915 8.376 89 HH12 ARG 8 HH22 ARG 8 23.177 -0.220 8.718 90 HH21 ARG 8 HH11 ARG 8 25.216 2.113 10.274 91 HH22 ARG 8 HH12 ARG 8 25.047 0.458 9.793 92 H LEU 9 HN LEU 9 17.676 1.471 12.307 93 HA LEU 9 HA LEU 9 19.139 -0.615 12.927 94 HB2 LEU 9 HB2 LEU 9 16.333 -0.003 13.351 95 HB3 LEU 9 HB1 LEU 9 16.635 -1.741 13.364 96 HG LEU 9 HG LEU 9 18.435 -1.429 15.013 97 HD11 LEU 9 HD11 LEU 9 19.432 0.597 15.045 98 HD12 LEU 9 HD12 LEU 9 18.040 1.166 15.965 99 HD13 LEU 9 HD13 LEU 9 18.073 1.352 14.212 100 HD21 LEU 9 HD21 LEU 9 15.630 -0.842 15.436 101 HD22 LEU 9 HD22 LEU 9 16.620 0.031 16.606 102 HD23 LEU 9 HD23 LEU 9 16.747 -1.722 16.480 103 H SER 10 HN SER 10 16.396 -0.971 10.708 104 HA SER 10 HA SER 10 16.944 -2.249 8.597 105 HB2 SER 10 HB2 SER 10 17.323 -4.715 9.019 106 HB3 SER 10 HB1 SER 10 18.694 -3.682 9.400 107 HG SER 10 HG SER 10 17.721 -5.386 10.986 108 H HIS 11 HN HIS 11 15.836 -4.744 10.744 109 HA HIS 11 HA HIS 11 13.769 -5.661 11.123 110 HB2 HIS 11 HB2 HIS 11 13.311 -3.204 11.802 111 HB3 HIS 11 HB1 HIS 11 12.495 -3.077 10.245 112 HD2 HIS 11 HD2 HIS 11 11.272 -3.639 13.617 113 HE1 HIS 11 HE1 HIS 11 9.111 -6.514 11.407 114 HE2 HIS 11 HE2 HIS 11 9.235 -5.271 13.618 115 H LYS 12 HN LYS 12 14.206 -7.012 9.330 116 HA LYS 12 HA LYS 12 13.009 -8.176 7.632 117 HB2 LYS 12 HB2 LYS 12 11.278 -6.280 7.586 118 HB3 LYS 12 HB1 LYS 12 12.306 -5.545 6.350 119 HG2 LYS 12 HG2 LYS 12 12.134 -7.572 4.979 120 HG3 LYS 12 HG1 LYS 12 11.150 -8.346 6.221 121 HD2 LYS 12 HD2 LYS 12 10.157 -5.702 5.393 122 HD3 LYS 12 HD1 LYS 12 10.146 -6.906 4.105 123 HE2 LYS 12 HE2 LYS 12 8.950 -7.309 6.862 124 HE3 LYS 12 HE1 LYS 12 8.028 -6.916 5.411 125 HZ1 LYS 12 HZ1 LYS 12 9.832 -9.174 5.178 126 HZ2 LYS 12 HZ2 LYS 12 8.246 -8.983 4.601 127 HZ3 LYS 12 HZ3 LYS 12 8.517 -9.404 6.225 128 H GLY 13 HN GLY 13 13.738 -8.687 5.499 129 HA2 GLY 13 HA2 GLY 13 15.944 -7.051 4.453 130 HA3 GLY 13 HA1 GLY 13 16.260 -8.741 4.836 131 HA PRO 14 HA PRO 14 15.082 -8.308 0.305 132 HB2 PRO 14 HB2 PRO 14 16.863 -10.706 0.365 133 HB3 PRO 14 HB1 PRO 14 16.812 -9.368 -0.799 134 HG2 PRO 14 HG2 PRO 14 18.730 -9.544 1.040 135 HG3 PRO 14 HG1 PRO 14 18.062 -7.982 0.533 136 HD2 PRO 14 HD2 PRO 14 17.630 -9.473 3.078 137 HD3 PRO 14 HD1 PRO 14 17.602 -7.722 2.775 138 H MET 15 HN MET 15 13.029 -9.038 0.115 139 HA MET 15 HA MET 15 12.326 -11.695 1.128 140 HB2 MET 15 HB2 MET 15 10.959 -9.238 0.982 141 HB3 MET 15 HB1 MET 15 10.146 -10.313 -0.156 142 HG2 MET 15 HG2 MET 15 10.762 -10.958 2.743 143 HG3 MET 15 HG1 MET 15 9.176 -10.535 2.099 144 HE1 MET 15 HE1 MET 15 10.754 -13.655 3.435 145 HE2 MET 15 HE2 MET 15 9.141 -14.283 3.106 146 HE3 MET 15 HE3 MET 15 9.330 -12.657 3.757 147 HA PRO 16 HA PRO 16 11.376 -12.183 -3.487 148 HB2 PRO 16 HB2 PRO 16 11.970 -10.182 -5.224 149 HB3 PRO 16 HB1 PRO 16 10.466 -10.220 -4.283 150 HG2 PRO 16 HG2 PRO 16 12.846 -8.526 -3.954 151 HG3 PRO 16 HG1 PRO 16 11.171 -8.233 -3.467 152 HD2 PRO 16 HD2 PRO 16 13.331 -9.112 -1.807 153 HD3 PRO 16 HD1 PRO 16 11.626 -8.920 -1.347 154 H PHE 17 HN PHE 17 14.352 -10.824 -2.449 155 HA PHE 17 HA PHE 17 16.544 -11.333 -2.908 156 HB2 PHE 17 HB2 PHE 17 15.751 -13.616 -4.662 157 HB3 PHE 17 HB1 PHE 17 17.033 -13.519 -3.454 158 HD1 PHE 17 HD2 PHE 17 15.733 -12.590 -1.055 159 HD2 PHE 17 HD1 PHE 17 14.260 -15.311 -4.034 160 HE1 PHE 17 HE2 PHE 17 14.232 -13.619 0.629 161 HE2 PHE 17 HE1 PHE 17 12.759 -16.341 -2.350 162 HZ PHE 17 HZ PHE 17 12.745 -15.496 -0.019 Start of MODEL 29 1 H1 LYS 1 HT1 LYS 1 38.270 -11.017 24.715 2 H2 LYS 1 HT2 LYS 1 37.324 -10.227 23.545 3 H3 LYS 1 HT3 LYS 1 37.418 -11.924 23.562 4 HA LYS 1 HA LYS 1 36.095 -12.135 25.428 5 HB2 LYS 1 HB2 LYS 1 36.164 -9.183 25.978 6 HB3 LYS 1 HB1 LYS 1 35.866 -10.516 27.094 7 HG2 LYS 1 HG2 LYS 1 38.285 -11.226 26.668 8 HG3 LYS 1 HG1 LYS 1 38.504 -9.656 25.894 9 HD2 LYS 1 HD2 LYS 1 37.650 -10.162 28.758 10 HD3 LYS 1 HD1 LYS 1 39.175 -9.458 28.218 11 HE2 LYS 1 HE2 LYS 1 37.688 -7.674 27.056 12 HE3 LYS 1 HE1 LYS 1 36.412 -8.257 28.124 13 HZ1 LYS 1 HZ1 LYS 1 37.524 -6.453 29.185 14 HZ2 LYS 1 HZ2 LYS 1 39.049 -7.156 28.925 15 HZ3 LYS 1 HZ3 LYS 1 37.952 -7.876 30.004 16 H PHE 2 HN PHE 2 33.867 -10.836 25.972 17 HA PHE 2 HA PHE 2 32.802 -9.615 23.532 18 HB2 PHE 2 HB2 PHE 2 31.093 -11.187 23.188 19 HB3 PHE 2 HB1 PHE 2 32.510 -12.184 23.514 20 HD1 PHE 2 HD1 PHE 2 32.933 -12.740 26.067 21 HD2 PHE 2 HD2 PHE 2 29.142 -11.575 24.418 22 HE1 PHE 2 HE1 PHE 2 31.775 -13.766 28.005 23 HE2 PHE 2 HE2 PHE 2 27.983 -12.602 26.355 24 HZ PHE 2 HZ PHE 2 29.299 -13.696 28.150 25 H ARG 3 HN ARG 3 31.461 -7.990 24.008 26 HA ARG 3 HA ARG 3 30.706 -7.577 26.801 27 HB2 ARG 3 HB2 ARG 3 31.615 -5.846 24.921 28 HB3 ARG 3 HB1 ARG 3 29.874 -5.614 24.752 29 HG2 ARG 3 HG2 ARG 3 29.701 -5.242 27.199 30 HG3 ARG 3 HG1 ARG 3 31.452 -5.416 27.335 31 HD2 ARG 3 HD2 ARG 3 31.709 -3.249 26.807 32 HD3 ARG 3 HD1 ARG 3 30.932 -3.539 25.254 33 HE ARG 3 HE ARG 3 28.813 -3.317 26.921 34 HH11 ARG 3 HH21 ARG 3 31.684 -1.442 26.453 35 HH12 ARG 3 HH22 ARG 3 30.942 0.059 26.898 36 HH21 ARG 3 HH11 ARG 3 27.833 -1.352 27.502 37 HH22 ARG 3 HH12 ARG 3 28.762 0.111 27.491 38 H ARG 4 HN ARG 4 29.457 -9.578 24.932 39 HA ARG 4 HA ARG 4 27.267 -10.498 25.332 40 HB2 ARG 4 HB2 ARG 4 26.506 -8.399 26.523 41 HB3 ARG 4 HB1 ARG 4 26.140 -7.728 24.929 42 HG2 ARG 4 HG2 ARG 4 24.119 -8.720 25.214 43 HG3 ARG 4 HG1 ARG 4 24.968 -10.206 24.783 44 HD2 ARG 4 HD2 ARG 4 25.479 -10.574 27.191 45 HD3 ARG 4 HD1 ARG 4 24.535 -9.141 27.587 46 HE ARG 4 HE ARG 4 22.741 -10.593 26.209 47 HH11 ARG 4 HH21 ARG 4 24.993 -11.423 28.702 48 HH12 ARG 4 HH22 ARG 4 24.006 -12.684 29.363 49 HH21 ARG 4 HH11 ARG 4 21.441 -12.242 27.072 50 HH22 ARG 4 HH12 ARG 4 21.995 -13.147 28.441 51 H GLN 5 HN GLN 5 25.397 -8.600 23.534 52 HA GLN 5 HA GLN 5 26.144 -9.984 21.056 53 HB2 GLN 5 HB2 GLN 5 23.636 -8.604 21.998 54 HB3 GLN 5 HB1 GLN 5 23.868 -9.067 20.312 55 HG2 GLN 5 HG2 GLN 5 24.469 -11.155 22.335 56 HG3 GLN 5 HG1 GLN 5 22.771 -10.718 22.153 57 HE21 GLN 5 HE21 GLN 5 21.855 -12.282 20.807 58 HE22 GLN 5 HE22 GLN 5 22.537 -12.816 19.346 59 H ARG 6 HN ARG 6 25.322 -6.760 22.245 60 HA ARG 6 HA ARG 6 26.469 -4.770 21.710 61 HB2 ARG 6 HB2 ARG 6 27.003 -5.889 18.950 62 HB3 ARG 6 HB1 ARG 6 27.624 -4.404 19.644 63 HG2 ARG 6 HG2 ARG 6 28.257 -6.564 21.430 64 HG3 ARG 6 HG1 ARG 6 28.803 -6.981 19.804 65 HD2 ARG 6 HD2 ARG 6 29.932 -4.770 19.651 66 HD3 ARG 6 HD1 ARG 6 29.447 -4.431 21.310 67 HE ARG 6 HE ARG 6 31.170 -5.809 22.019 68 HH11 ARG 6 HH21 ARG 6 30.372 -6.438 18.711 69 HH12 ARG 6 HH22 ARG 6 31.675 -7.552 18.464 70 HH21 ARG 6 HH11 ARG 6 32.881 -7.270 21.703 71 HH22 ARG 6 HH12 ARG 6 33.095 -8.023 20.158 72 HA PRO 7 HA PRO 7 22.669 -3.269 19.933 73 HB2 PRO 7 HB2 PRO 7 23.269 -0.636 19.571 74 HB3 PRO 7 HB1 PRO 7 22.975 -1.346 21.170 75 HG2 PRO 7 HG2 PRO 7 25.554 -0.685 19.838 76 HG3 PRO 7 HG1 PRO 7 25.072 -0.481 21.530 77 HD2 PRO 7 HD2 PRO 7 26.637 -2.558 20.663 78 HD3 PRO 7 HD1 PRO 7 25.568 -2.665 22.078 79 H ARG 8 HN ARG 8 22.020 -1.643 18.067 80 HA ARG 8 HA ARG 8 22.467 -0.772 15.873 81 HB2 ARG 8 HB2 ARG 8 24.183 -3.234 15.441 82 HB3 ARG 8 HB1 ARG 8 23.845 -1.974 14.269 83 HG2 ARG 8 HG2 ARG 8 24.821 -0.809 16.742 84 HG3 ARG 8 HG1 ARG 8 25.969 -1.984 16.096 85 HD2 ARG 8 HD2 ARG 8 24.705 0.209 14.437 86 HD3 ARG 8 HD1 ARG 8 26.276 0.358 15.220 87 HE ARG 8 HE ARG 8 25.929 -1.953 13.468 88 HH11 ARG 8 HH21 ARG 8 27.039 1.296 13.911 89 HH12 ARG 8 HH22 ARG 8 28.152 1.240 12.586 90 HH21 ARG 8 HH11 ARG 8 27.389 -2.032 11.733 91 HH22 ARG 8 HH12 ARG 8 28.350 -0.642 11.353 92 H LEU 9 HN LEU 9 20.529 -2.515 17.200 93 HA LEU 9 HA LEU 9 19.478 -4.681 16.161 94 HB2 LEU 9 HB2 LEU 9 18.295 -2.159 17.018 95 HB3 LEU 9 HB1 LEU 9 17.270 -3.039 15.884 96 HG LEU 9 HG LEU 9 17.443 -5.062 17.268 97 HD11 LEU 9 HD11 LEU 9 18.483 -4.136 19.692 98 HD12 LEU 9 HD12 LEU 9 19.597 -3.514 18.475 99 HD13 LEU 9 HD13 LEU 9 19.275 -5.245 18.573 100 HD21 LEU 9 HD21 LEU 9 16.660 -3.544 19.504 101 HD22 LEU 9 HD22 LEU 9 15.607 -4.183 18.243 102 HD23 LEU 9 HD23 LEU 9 16.254 -2.549 18.106 103 H SER 10 HN SER 10 20.212 -5.227 14.090 104 HA SER 10 HA SER 10 19.288 -3.580 11.839 105 HB2 SER 10 HB2 SER 10 20.673 -5.429 10.581 106 HB3 SER 10 HB1 SER 10 21.501 -4.128 11.432 107 HG SER 10 HG SER 10 21.643 -5.560 13.238 108 H HIS 11 HN HIS 11 18.254 -4.626 10.006 109 HA HIS 11 HA HIS 11 17.014 -7.220 10.437 110 HB2 HIS 11 HB2 HIS 11 15.449 -4.645 10.441 111 HB3 HIS 11 HB1 HIS 11 14.714 -6.175 9.965 112 HD2 HIS 11 HD2 HIS 11 14.334 -8.027 12.091 113 HE1 HIS 11 HE1 HIS 11 15.632 -5.441 15.164 114 HE2 HIS 11 HE2 HIS 11 14.511 -7.665 14.671 115 H LYS 12 HN LYS 12 18.798 -6.796 8.560 116 HA LYS 12 HA LYS 12 18.699 -5.746 6.194 117 HB2 LYS 12 HB2 LYS 12 18.865 -8.693 6.754 118 HB3 LYS 12 HB1 LYS 12 19.066 -8.049 5.125 119 HG2 LYS 12 HG2 LYS 12 20.879 -6.577 5.926 120 HG3 LYS 12 HG1 LYS 12 20.684 -7.227 7.555 121 HD2 LYS 12 HD2 LYS 12 22.196 -8.800 6.974 122 HD3 LYS 12 HD1 LYS 12 20.930 -9.499 5.964 123 HE2 LYS 12 HE2 LYS 12 22.901 -9.130 4.588 124 HE3 LYS 12 HE1 LYS 12 21.650 -7.986 4.102 125 HZ1 LYS 12 HZ1 LYS 12 22.744 -6.236 5.062 126 HZ2 LYS 12 HZ2 LYS 12 24.062 -7.176 4.547 127 HZ3 LYS 12 HZ3 LYS 12 23.578 -7.207 6.175 128 H GLY 13 HN GLY 13 17.509 -5.569 4.351 129 HA2 GLY 13 HA2 GLY 13 14.768 -5.708 4.348 130 HA3 GLY 13 HA1 GLY 13 15.743 -5.792 2.883 131 HA PRO 14 HA PRO 14 13.508 -9.885 3.843 132 HB2 PRO 14 HB2 PRO 14 11.591 -9.737 1.888 133 HB3 PRO 14 HB1 PRO 14 11.343 -9.171 3.551 134 HG2 PRO 14 HG2 PRO 14 11.965 -7.614 1.094 135 HG3 PRO 14 HG1 PRO 14 10.888 -7.216 2.445 136 HD2 PRO 14 HD2 PRO 14 13.395 -6.148 2.177 137 HD3 PRO 14 HD1 PRO 14 12.607 -6.393 3.750 138 H MET 15 HN MET 15 12.705 -11.405 1.756 139 HA MET 15 HA MET 15 15.146 -11.629 0.151 140 HB2 MET 15 HB2 MET 15 12.855 -13.579 0.406 141 HB3 MET 15 HB1 MET 15 14.447 -13.893 -0.286 142 HG2 MET 15 HG2 MET 15 14.846 -14.691 1.833 143 HG3 MET 15 HG1 MET 15 15.216 -12.992 2.127 144 HE1 MET 15 HE1 MET 15 13.503 -13.560 5.417 145 HE2 MET 15 HE2 MET 15 14.913 -13.025 4.505 146 HE3 MET 15 HE3 MET 15 14.532 -14.743 4.597 147 HA PRO 16 HA PRO 16 12.397 -10.023 -3.130 148 HB2 PRO 16 HB2 PRO 16 14.307 -9.089 -4.805 149 HB3 PRO 16 HB1 PRO 16 13.831 -8.218 -3.334 150 HG2 PRO 16 HG2 PRO 16 16.231 -9.882 -3.857 151 HG3 PRO 16 HG1 PRO 16 16.058 -8.418 -2.875 152 HD2 PRO 16 HD2 PRO 16 16.131 -11.027 -1.873 153 HD3 PRO 16 HD1 PRO 16 15.519 -9.608 -1.000 154 H PHE 17 HN PHE 17 15.066 -12.257 -3.411 155 HA PHE 17 HA PHE 17 15.414 -14.087 -4.755 156 HB2 PHE 17 HB2 PHE 17 12.759 -14.131 -4.230 157 HB3 PHE 17 HB1 PHE 17 12.725 -13.983 -5.988 158 HD1 PHE 17 HD2 PHE 17 13.828 -16.067 -3.146 159 HD2 PHE 17 HD1 PHE 17 13.587 -15.742 -7.423 160 HE1 PHE 17 HE2 PHE 17 14.401 -18.471 -3.361 161 HE2 PHE 17 HE1 PHE 17 14.160 -18.145 -7.638 162 HZ PHE 17 HZ PHE 17 14.567 -19.510 -5.607 Start of MODEL 30 1 H1 LYS 1 HT1 LYS 1 33.818 -15.079 -14.284 2 H2 LYS 1 HT2 LYS 1 33.225 -13.870 -13.248 3 H3 LYS 1 HT3 LYS 1 34.685 -13.636 -14.084 4 HA LYS 1 HA LYS 1 33.676 -13.194 -16.064 5 HB2 LYS 1 HB2 LYS 1 31.917 -15.303 -15.133 6 HB3 LYS 1 HB1 LYS 1 30.985 -13.981 -15.838 7 HG2 LYS 1 HG2 LYS 1 32.420 -14.053 -17.853 8 HG3 LYS 1 HG1 LYS 1 33.322 -15.397 -17.154 9 HD2 LYS 1 HD2 LYS 1 31.319 -16.786 -17.125 10 HD3 LYS 1 HD1 LYS 1 30.340 -15.435 -17.700 11 HE2 LYS 1 HE2 LYS 1 32.678 -15.980 -19.391 12 HE3 LYS 1 HE1 LYS 1 31.536 -17.321 -19.321 13 HZ1 LYS 1 HZ1 LYS 1 31.148 -14.596 -20.328 14 HZ2 LYS 1 HZ2 LYS 1 29.817 -15.400 -19.645 15 HZ3 LYS 1 HZ3 LYS 1 30.626 -16.072 -20.980 16 H PHE 2 HN PHE 2 32.993 -12.448 -12.947 17 HA PHE 2 HA PHE 2 32.177 -10.576 -11.909 18 HB2 PHE 2 HB2 PHE 2 32.813 -8.774 -13.070 19 HB3 PHE 2 HB1 PHE 2 32.773 -9.674 -14.582 20 HD1 PHE 2 HD2 PHE 2 30.593 -7.881 -12.137 21 HD2 PHE 2 HD1 PHE 2 31.051 -9.298 -16.166 22 HE1 PHE 2 HE2 PHE 2 28.526 -6.677 -12.796 23 HE2 PHE 2 HE1 PHE 2 28.987 -8.094 -16.825 24 HZ PHE 2 HZ PHE 2 27.726 -6.781 -15.141 25 H ARG 3 HN ARG 3 30.315 -12.101 -14.412 26 HA ARG 3 HA ARG 3 27.883 -11.111 -14.570 27 HB2 ARG 3 HB2 ARG 3 28.864 -13.852 -14.256 28 HB3 ARG 3 HB1 ARG 3 27.176 -13.656 -13.779 29 HG2 ARG 3 HG2 ARG 3 26.661 -12.601 -15.930 30 HG3 ARG 3 HG1 ARG 3 28.353 -12.719 -16.412 31 HD2 ARG 3 HD2 ARG 3 26.926 -14.552 -17.351 32 HD3 ARG 3 HD1 ARG 3 28.260 -15.140 -16.362 33 HE ARG 3 HE ARG 3 26.166 -14.923 -14.605 34 HH11 ARG 3 HH21 ARG 3 26.702 -16.460 -17.658 35 HH12 ARG 3 HH22 ARG 3 25.622 -17.776 -17.342 36 HH21 ARG 3 HH11 ARG 3 24.751 -16.648 -14.180 37 HH22 ARG 3 HH12 ARG 3 24.517 -17.882 -15.373 38 H ARG 4 HN ARG 4 27.454 -9.649 -12.965 39 HA ARG 4 HA ARG 4 25.712 -9.266 -11.346 40 HB2 ARG 4 HB2 ARG 4 25.363 -10.591 -9.457 41 HB3 ARG 4 HB1 ARG 4 25.672 -11.759 -10.731 42 HG2 ARG 4 HG2 ARG 4 28.210 -11.402 -9.895 43 HG3 ARG 4 HG1 ARG 4 27.388 -10.940 -8.412 44 HD2 ARG 4 HD2 ARG 4 27.346 -13.138 -7.926 45 HD3 ARG 4 HD1 ARG 4 26.069 -13.272 -9.123 46 HE ARG 4 HE ARG 4 28.385 -13.461 -10.583 47 HH11 ARG 4 HH21 ARG 4 27.028 -15.054 -7.828 48 HH12 ARG 4 HH22 ARG 4 27.821 -16.563 -8.136 49 HH21 ARG 4 HH11 ARG 4 29.437 -15.434 -10.987 50 HH22 ARG 4 HH12 ARG 4 29.185 -16.777 -9.925 51 H GLN 5 HN GLN 5 26.139 -8.769 -8.792 52 HA GLN 5 HA GLN 5 28.539 -7.079 -8.842 53 HB2 GLN 5 HB2 GLN 5 26.278 -7.060 -6.835 54 HB3 GLN 5 HB1 GLN 5 27.500 -5.813 -7.086 55 HG2 GLN 5 HG2 GLN 5 26.580 -5.793 -9.544 56 HG3 GLN 5 HG1 GLN 5 25.157 -6.539 -8.820 57 HE21 GLN 5 HE21 GLN 5 25.127 -5.177 -6.311 58 HE22 GLN 5 HE22 GLN 5 24.830 -3.530 -6.596 59 H ARG 6 HN ARG 6 27.996 -7.081 -5.757 60 HA ARG 6 HA ARG 6 29.896 -9.257 -5.213 61 HB2 ARG 6 HB2 ARG 6 29.384 -6.585 -4.069 62 HB3 ARG 6 HB1 ARG 6 29.756 -7.843 -2.890 63 HG2 ARG 6 HG2 ARG 6 31.829 -8.374 -3.998 64 HG3 ARG 6 HG1 ARG 6 31.421 -7.345 -5.370 65 HD2 ARG 6 HD2 ARG 6 31.555 -5.356 -3.995 66 HD3 ARG 6 HD1 ARG 6 31.764 -6.324 -2.540 67 HE ARG 6 HE ARG 6 34.000 -6.651 -3.126 68 HH11 ARG 6 HH21 ARG 6 32.179 -5.253 -5.715 69 HH12 ARG 6 HH22 ARG 6 33.569 -4.913 -6.692 70 HH21 ARG 6 HH11 ARG 6 35.826 -6.214 -4.405 71 HH22 ARG 6 HH12 ARG 6 35.634 -5.457 -5.951 72 HA PRO 7 HA PRO 7 26.828 -11.546 -2.999 73 HB2 PRO 7 HB2 PRO 7 28.287 -12.733 -1.019 74 HB3 PRO 7 HB1 PRO 7 28.400 -13.212 -2.723 75 HG2 PRO 7 HG2 PRO 7 30.224 -11.497 -1.116 76 HG3 PRO 7 HG1 PRO 7 30.606 -12.713 -2.346 77 HD2 PRO 7 HD2 PRO 7 30.617 -10.009 -2.841 78 HD3 PRO 7 HD1 PRO 7 30.312 -11.237 -4.089 79 H ARG 8 HN ARG 8 28.746 -11.121 -0.150 80 HA ARG 8 HA ARG 8 28.562 -9.411 1.537 81 HB2 ARG 8 HB2 ARG 8 25.619 -9.319 0.800 82 HB3 ARG 8 HB1 ARG 8 26.357 -8.496 2.156 83 HG2 ARG 8 HG2 ARG 8 27.445 -6.944 0.852 84 HG3 ARG 8 HG1 ARG 8 27.565 -8.014 -0.539 85 HD2 ARG 8 HD2 ARG 8 25.355 -7.600 -1.207 86 HD3 ARG 8 HD1 ARG 8 24.867 -7.082 0.403 87 HE ARG 8 HE ARG 8 26.770 -5.248 -0.494 88 HH11 ARG 8 HH21 ARG 8 23.645 -6.443 -1.377 89 HH12 ARG 8 HH22 ARG 8 23.133 -4.963 -2.117 90 HH21 ARG 8 HH11 ARG 8 26.107 -3.301 -1.468 91 HH22 ARG 8 HH12 ARG 8 24.527 -3.185 -2.169 92 H LEU 9 HN LEU 9 29.190 -11.052 2.868 93 HA LEU 9 HA LEU 9 28.295 -13.402 3.609 94 HB2 LEU 9 HB2 LEU 9 29.990 -11.801 4.806 95 HB3 LEU 9 HB1 LEU 9 28.637 -11.503 5.897 96 HG LEU 9 HG LEU 9 28.460 -14.155 5.846 97 HD11 LEU 9 HD11 LEU 9 31.440 -13.890 5.651 98 HD12 LEU 9 HD12 LEU 9 30.501 -14.014 4.163 99 HD13 LEU 9 HD13 LEU 9 30.424 -15.302 5.366 100 HD21 LEU 9 HD21 LEU 9 30.201 -12.315 7.450 101 HD22 LEU 9 HD22 LEU 9 30.328 -14.051 7.735 102 HD23 LEU 9 HD23 LEU 9 28.782 -13.232 7.954 103 H SER 10 HN SER 10 26.978 -10.689 5.519 104 HA SER 10 HA SER 10 24.515 -12.241 5.920 105 HB2 SER 10 HB2 SER 10 24.636 -9.714 7.333 106 HB3 SER 10 HB1 SER 10 24.477 -11.346 7.975 107 HG SER 10 HG SER 10 26.913 -11.239 7.149 108 H HIS 11 HN HIS 11 22.597 -11.640 5.058 109 HA HIS 11 HA HIS 11 22.286 -8.927 3.989 110 HB2 HIS 11 HB2 HIS 11 21.262 -10.009 1.888 111 HB3 HIS 11 HB1 HIS 11 23.021 -9.981 2.015 112 HD2 HIS 11 HD2 HIS 11 20.245 -12.652 3.100 113 HE1 HIS 11 HE1 HIS 11 23.620 -14.667 1.557 114 HE2 HIS 11 HE2 HIS 11 21.291 -14.974 2.523 115 H LYS 12 HN LYS 12 21.054 -11.746 5.419 116 HA LYS 12 HA LYS 12 18.527 -12.224 5.106 117 HB2 LYS 12 HB2 LYS 12 18.173 -11.760 7.672 118 HB3 LYS 12 HB1 LYS 12 19.280 -13.023 7.132 119 HG2 LYS 12 HG2 LYS 12 21.159 -11.818 7.707 120 HG3 LYS 12 HG1 LYS 12 20.377 -10.263 7.422 121 HD2 LYS 12 HD2 LYS 12 19.095 -10.475 9.478 122 HD3 LYS 12 HD1 LYS 12 19.724 -12.102 9.742 123 HE2 LYS 12 HE2 LYS 12 21.388 -9.567 9.655 124 HE3 LYS 12 HE1 LYS 12 20.944 -10.452 11.115 125 HZ1 LYS 12 HZ1 LYS 12 22.843 -11.544 10.770 126 HZ2 LYS 12 HZ2 LYS 12 22.968 -11.038 9.153 127 HZ3 LYS 12 HZ3 LYS 12 22.003 -12.378 9.555 128 H GLY 13 HN GLY 13 17.438 -10.655 3.845 129 HA2 GLY 13 HA2 GLY 13 15.821 -8.842 5.343 130 HA3 GLY 13 HA1 GLY 13 17.037 -7.975 4.411 131 HA PRO 14 HA PRO 14 15.032 -8.251 0.508 132 HB2 PRO 14 HB2 PRO 14 16.633 -10.628 -0.343 133 HB3 PRO 14 HB1 PRO 14 16.377 -9.083 -1.178 134 HG2 PRO 14 HG2 PRO 14 18.668 -9.639 0.063 135 HG3 PRO 14 HG1 PRO 14 17.989 -8.003 0.044 136 HD2 PRO 14 HD2 PRO 14 18.107 -9.961 2.285 137 HD3 PRO 14 HD1 PRO 14 18.086 -8.185 2.336 138 H MET 15 HN MET 15 13.049 -9.028 0.039 139 HA MET 15 HA MET 15 12.272 -11.636 1.121 140 HB2 MET 15 HB2 MET 15 10.972 -9.125 0.845 141 HB3 MET 15 HB1 MET 15 10.096 -10.289 -0.152 142 HG2 MET 15 HG2 MET 15 9.196 -10.324 2.121 143 HG3 MET 15 HG1 MET 15 10.020 -11.848 1.789 144 HE1 MET 15 HE1 MET 15 9.348 -11.094 4.685 145 HE2 MET 15 HE2 MET 15 10.860 -11.514 5.487 146 HE3 MET 15 HE3 MET 15 10.258 -12.524 4.174 147 HA PRO 16 HA PRO 16 11.272 -12.209 -3.472 148 HB2 PRO 16 HB2 PRO 16 11.919 -10.277 -5.266 149 HB3 PRO 16 HB1 PRO 16 10.426 -10.235 -4.311 150 HG2 PRO 16 HG2 PRO 16 12.872 -8.625 -4.044 151 HG3 PRO 16 HG1 PRO 16 11.212 -8.253 -3.559 152 HD2 PRO 16 HD2 PRO 16 13.340 -9.164 -1.881 153 HD3 PRO 16 HD1 PRO 16 11.643 -8.903 -1.422 154 H PHE 17 HN PHE 17 14.124 -10.076 -3.797 155 HA PHE 17 HA PHE 17 15.736 -12.432 -4.563 156 HB2 PHE 17 HB2 PHE 17 15.217 -9.945 -6.080 157 HB3 PHE 17 HB1 PHE 17 16.897 -10.477 -6.032 158 HD1 PHE 17 HD1 PHE 17 17.315 -13.023 -6.496 159 HD2 PHE 17 HD2 PHE 17 13.744 -10.919 -7.623 160 HE1 PHE 17 HE1 PHE 17 16.812 -14.777 -8.176 161 HE2 PHE 17 HE2 PHE 17 13.242 -12.672 -9.303 162 HZ PHE 17 HZ PHE 17 14.775 -14.601 -9.580 Start of MODEL 31 1 H1 LYS 1 HT1 LYS 1 -4.833 4.112 2.306 2 H2 LYS 1 HT2 LYS 1 -4.392 4.403 0.691 3 H3 LYS 1 HT3 LYS 1 -4.413 5.679 1.812 4 HA LYS 1 HA LYS 1 -2.536 3.387 1.715 5 HB2 LYS 1 HB2 LYS 1 -1.636 6.201 1.952 6 HB3 LYS 1 HB1 LYS 1 -0.989 4.891 0.964 7 HG2 LYS 1 HG2 LYS 1 -3.139 5.133 -0.442 8 HG3 LYS 1 HG1 LYS 1 -3.353 6.678 0.385 9 HD2 LYS 1 HD2 LYS 1 -1.047 7.329 -0.348 10 HD3 LYS 1 HD1 LYS 1 -0.967 5.838 -1.287 11 HE2 LYS 1 HE2 LYS 1 -3.424 7.018 -1.979 12 HE3 LYS 1 HE1 LYS 1 -2.260 8.343 -1.956 13 HZ1 LYS 1 HZ1 LYS 1 -1.956 7.543 -4.055 14 HZ2 LYS 1 HZ2 LYS 1 -2.309 5.937 -3.629 15 HZ3 LYS 1 HZ3 LYS 1 -0.804 6.612 -3.228 16 H PHE 2 HN PHE 2 -0.604 4.518 3.309 17 HA PHE 2 HA PHE 2 -1.872 5.160 5.873 18 HB2 PHE 2 HB2 PHE 2 -1.751 2.865 6.232 19 HB3 PHE 2 HB1 PHE 2 -0.280 2.691 5.276 20 HD1 PHE 2 HD2 PHE 2 -1.185 5.005 8.092 21 HD2 PHE 2 HD1 PHE 2 1.426 1.904 6.669 22 HE1 PHE 2 HE2 PHE 2 0.176 5.206 10.152 23 HE2 PHE 2 HE1 PHE 2 2.788 2.106 8.731 24 HZ PHE 2 HZ PHE 2 2.163 3.757 10.474 25 H ARG 3 HN ARG 3 -0.711 6.533 7.084 26 HA ARG 3 HA ARG 3 1.109 8.282 6.290 27 HB2 ARG 3 HB2 ARG 3 0.319 7.276 8.826 28 HB3 ARG 3 HB1 ARG 3 2.072 7.463 8.850 29 HG2 ARG 3 HG2 ARG 3 0.121 9.605 7.953 30 HG3 ARG 3 HG1 ARG 3 0.889 9.545 9.538 31 HD2 ARG 3 HD2 ARG 3 2.725 10.540 8.714 32 HD3 ARG 3 HD1 ARG 3 2.916 9.252 7.530 33 HE ARG 3 HE ARG 3 0.906 10.950 6.584 34 HH11 ARG 3 HH21 ARG 3 4.274 11.035 7.370 35 HH12 ARG 3 HH22 ARG 3 4.656 12.261 6.209 36 HH21 ARG 3 HH11 ARG 3 1.399 12.559 5.059 37 HH22 ARG 3 HH12 ARG 3 3.028 13.123 4.899 38 H ARG 4 HN ARG 4 2.270 5.435 8.050 39 HA ARG 4 HA ARG 4 3.921 3.912 7.126 40 HB2 ARG 4 HB2 ARG 4 4.465 5.337 5.163 41 HB3 ARG 4 HB1 ARG 4 5.355 6.428 6.233 42 HG2 ARG 4 HG2 ARG 4 7.083 4.946 6.531 43 HG3 ARG 4 HG1 ARG 4 6.049 3.528 6.352 44 HD2 ARG 4 HD2 ARG 4 6.043 3.666 4.017 45 HD3 ARG 4 HD1 ARG 4 6.525 5.359 4.023 46 HE ARG 4 HE ARG 4 8.476 3.480 5.108 47 HH11 ARG 4 HH21 ARG 4 7.302 5.295 2.405 48 HH12 ARG 4 HH22 ARG 4 8.814 5.271 1.559 49 HH21 ARG 4 HH11 ARG 4 10.460 3.449 4.006 50 HH22 ARG 4 HH12 ARG 4 10.601 4.225 2.464 51 H GLN 5 HN GLN 5 5.977 3.415 8.158 52 HA GLN 5 HA GLN 5 6.197 4.779 10.748 53 HB2 GLN 5 HB2 GLN 5 7.375 2.164 9.779 54 HB3 GLN 5 HB1 GLN 5 7.520 2.806 11.415 55 HG2 GLN 5 HG2 GLN 5 5.135 2.659 11.759 56 HG3 GLN 5 HG1 GLN 5 4.866 2.251 10.064 57 HE21 GLN 5 HE21 GLN 5 6.615 1.021 12.967 58 HE22 GLN 5 HE22 GLN 5 6.435 -0.617 12.558 59 H ARG 6 HN ARG 6 8.950 3.030 9.935 60 HA ARG 6 HA ARG 6 10.484 5.515 9.588 61 HB2 ARG 6 HB2 ARG 6 10.989 2.881 10.831 62 HB3 ARG 6 HB1 ARG 6 12.353 3.563 9.950 63 HG2 ARG 6 HG2 ARG 6 12.338 5.554 11.279 64 HG3 ARG 6 HG1 ARG 6 10.763 5.160 11.968 65 HD2 ARG 6 HD2 ARG 6 11.631 3.588 13.414 66 HD3 ARG 6 HD1 ARG 6 12.965 3.182 12.340 67 HE ARG 6 HE ARG 6 13.444 5.781 13.151 68 HH11 ARG 6 HH21 ARG 6 12.954 2.694 14.637 69 HH12 ARG 6 HH22 ARG 6 13.961 3.038 16.003 70 HH21 ARG 6 HH11 ARG 6 14.767 6.239 14.939 71 HH22 ARG 6 HH12 ARG 6 14.989 5.044 16.175 72 HA PRO 7 HA PRO 7 11.456 4.526 5.394 73 HB2 PRO 7 HB2 PRO 7 14.057 5.377 5.177 74 HB3 PRO 7 HB1 PRO 7 12.666 6.476 5.232 75 HG2 PRO 7 HG2 PRO 7 14.582 5.738 7.378 76 HG3 PRO 7 HG1 PRO 7 13.808 7.294 7.035 77 HD2 PRO 7 HD2 PRO 7 12.978 5.605 9.032 78 HD3 PRO 7 HD1 PRO 7 11.903 6.758 8.215 79 H ARG 8 HN ARG 8 14.727 4.130 6.527 80 HA ARG 8 HA ARG 8 15.840 2.106 7.177 81 HB2 ARG 8 HB2 ARG 8 13.963 0.691 5.259 82 HB3 ARG 8 HB1 ARG 8 15.303 -0.040 6.114 83 HG2 ARG 8 HG2 ARG 8 14.255 -0.005 8.153 84 HG3 ARG 8 HG1 ARG 8 13.317 1.436 7.785 85 HD2 ARG 8 HD2 ARG 8 11.681 0.233 6.633 86 HD3 ARG 8 HD1 ARG 8 12.783 -1.079 6.238 87 HE ARG 8 HE ARG 8 12.092 -2.106 8.185 88 HH11 ARG 8 HH21 ARG 8 11.650 1.318 8.421 89 HH12 ARG 8 HH22 ARG 8 10.825 1.245 9.941 90 HH21 ARG 8 HH11 ARG 8 10.986 -2.210 10.166 91 HH22 ARG 8 HH12 ARG 8 10.447 -0.752 10.928 92 H LEU 9 HN LEU 9 17.139 3.778 5.969 93 HA LEU 9 HA LEU 9 17.752 4.190 3.452 94 HB2 LEU 9 HB2 LEU 9 19.897 3.212 5.341 95 HB3 LEU 9 HB1 LEU 9 20.099 4.309 3.976 96 HG LEU 9 HG LEU 9 18.071 5.483 5.489 97 HD11 LEU 9 HD11 LEU 9 18.876 5.550 7.761 98 HD12 LEU 9 HD12 LEU 9 20.316 4.625 7.334 99 HD13 LEU 9 HD13 LEU 9 18.730 3.852 7.308 100 HD21 LEU 9 HD21 LEU 9 19.846 6.690 4.336 101 HD22 LEU 9 HD22 LEU 9 21.060 6.003 5.416 102 HD23 LEU 9 HD23 LEU 9 19.867 7.142 6.040 103 H SER 10 HN SER 10 19.394 1.392 4.937 104 HA SER 10 HA SER 10 19.514 0.119 2.291 105 HB2 SER 10 HB2 SER 10 21.004 -1.516 3.731 106 HB3 SER 10 HB1 SER 10 21.646 0.028 3.180 107 HG SER 10 HG SER 10 21.802 0.598 5.189 108 H HIS 11 HN HIS 11 19.501 -2.449 2.599 109 HA HIS 11 HA HIS 11 17.863 -3.665 4.503 110 HB2 HIS 11 HB2 HIS 11 15.829 -3.936 2.844 111 HB3 HIS 11 HB1 HIS 11 15.930 -2.542 3.919 112 HD2 HIS 11 HD2 HIS 11 18.224 -2.531 0.751 113 HE1 HIS 11 HE1 HIS 11 15.087 0.213 0.076 114 HE2 HIS 11 HE2 HIS 11 17.297 -0.662 -0.819 115 H LYS 12 HN LYS 12 19.826 -4.917 3.847 116 HA LYS 12 HA LYS 12 20.681 -6.185 1.753 117 HB2 LYS 12 HB2 LYS 12 19.837 -7.428 4.346 118 HB3 LYS 12 HB1 LYS 12 20.527 -8.426 3.066 119 HG2 LYS 12 HG2 LYS 12 22.283 -7.625 4.606 120 HG3 LYS 12 HG1 LYS 12 22.512 -6.966 2.987 121 HD2 LYS 12 HD2 LYS 12 21.638 -4.838 3.620 122 HD3 LYS 12 HD1 LYS 12 20.999 -5.473 5.137 123 HE2 LYS 12 HE2 LYS 12 23.207 -4.136 5.247 124 HE3 LYS 12 HE1 LYS 12 23.156 -5.686 6.088 125 HZ1 LYS 12 HZ1 LYS 12 24.126 -5.388 3.303 126 HZ2 LYS 12 HZ2 LYS 12 24.295 -6.735 4.325 127 HZ3 LYS 12 HZ3 LYS 12 25.152 -5.305 4.650 128 H GLY 13 HN GLY 13 20.129 -7.591 0.156 129 HA2 GLY 13 HA2 GLY 13 17.825 -7.796 -1.114 130 HA3 GLY 13 HA1 GLY 13 18.864 -9.201 -0.980 131 HA PRO 14 HA PRO 14 15.372 -9.737 2.247 132 HB2 PRO 14 HB2 PRO 14 13.049 -8.411 1.821 133 HB3 PRO 14 HB1 PRO 14 14.408 -7.689 2.704 134 HG2 PRO 14 HG2 PRO 14 13.482 -7.203 -0.064 135 HG3 PRO 14 HG1 PRO 14 14.216 -6.090 1.099 136 HD2 PRO 14 HD2 PRO 14 15.550 -7.344 -1.024 137 HD3 PRO 14 HD1 PRO 14 16.325 -6.556 0.365 138 H MET 15 HN MET 15 12.767 -10.355 1.959 139 HA MET 15 HA MET 15 12.445 -12.689 0.825 140 HB2 MET 15 HB2 MET 15 10.605 -10.446 1.177 141 HB3 MET 15 HB1 MET 15 10.091 -11.598 -0.059 142 HG2 MET 15 HG2 MET 15 11.027 -12.457 2.686 143 HG3 MET 15 HG1 MET 15 9.334 -12.132 2.311 144 HE1 MET 15 HE1 MET 15 8.139 -13.007 0.404 145 HE2 MET 15 HE2 MET 15 7.776 -14.187 1.661 146 HE3 MET 15 HE3 MET 15 8.129 -14.736 0.024 147 HA PRO 16 HA PRO 16 11.208 -10.864 -3.700 148 HB2 PRO 16 HB2 PRO 16 13.393 -8.826 -3.465 149 HB3 PRO 16 HB1 PRO 16 11.894 -8.765 -4.410 150 HG2 PRO 16 HG2 PRO 16 12.231 -7.521 -2.013 151 HG3 PRO 16 HG1 PRO 16 10.667 -8.037 -2.656 152 HD2 PRO 16 HD2 PRO 16 12.077 -9.067 -0.341 153 HD3 PRO 16 HD1 PRO 16 10.456 -9.486 -0.928 154 H PHE 17 HN PHE 17 14.593 -10.329 -2.657 155 HA PHE 17 HA PHE 17 15.405 -12.634 -4.321 156 HB2 PHE 17 HB2 PHE 17 16.644 -9.883 -4.215 157 HB3 PHE 17 HB1 PHE 17 17.512 -11.294 -4.821 158 HD1 PHE 17 HD1 PHE 17 16.659 -12.534 -6.812 159 HD2 PHE 17 HD2 PHE 17 14.885 -8.854 -5.487 160 HE1 PHE 17 HE1 PHE 17 15.521 -12.294 -9.002 161 HE2 PHE 17 HE2 PHE 17 13.747 -8.614 -7.677 162 HZ PHE 17 HZ PHE 17 14.065 -10.334 -9.434 Start of MODEL 32 1 H1 LYS 1 HT1 LYS 1 14.986 13.448 3.526 2 H2 LYS 1 HT2 LYS 1 14.219 12.426 2.405 3 H3 LYS 1 HT3 LYS 1 14.951 11.773 3.792 4 HA LYS 1 HA LYS 1 12.778 13.741 4.060 5 HB2 LYS 1 HB2 LYS 1 12.569 10.807 3.388 6 HB3 LYS 1 HB1 LYS 1 11.295 11.633 4.285 7 HG2 LYS 1 HG2 LYS 1 12.321 12.899 1.771 8 HG3 LYS 1 HG1 LYS 1 11.227 11.522 1.634 9 HD2 LYS 1 HD2 LYS 1 10.489 13.703 3.540 10 HD3 LYS 1 HD1 LYS 1 10.292 14.012 1.815 11 HE2 LYS 1 HE2 LYS 1 9.272 11.428 2.942 12 HE3 LYS 1 HE1 LYS 1 8.333 12.899 3.198 13 HZ1 LYS 1 HZ1 LYS 1 9.280 12.622 0.505 14 HZ2 LYS 1 HZ2 LYS 1 7.713 12.948 1.076 15 HZ3 LYS 1 HZ3 LYS 1 8.266 11.345 0.973 16 H PHE 2 HN PHE 2 14.540 14.030 5.822 17 HA PHE 2 HA PHE 2 15.178 13.804 8.020 18 HB2 PHE 2 HB2 PHE 2 12.951 14.305 8.624 19 HB3 PHE 2 HB1 PHE 2 12.358 12.743 8.057 20 HD1 PHE 2 HD2 PHE 2 14.361 14.429 10.690 21 HD2 PHE 2 HD1 PHE 2 12.473 10.782 9.429 22 HE1 PHE 2 HE2 PHE 2 14.718 13.464 12.946 23 HE2 PHE 2 HE1 PHE 2 12.830 9.817 11.686 24 HZ PHE 2 HZ PHE 2 13.954 11.158 13.445 25 H ARG 3 HN ARG 3 16.847 12.434 8.206 26 HA ARG 3 HA ARG 3 17.324 9.923 7.513 27 HB2 ARG 3 HB2 ARG 3 18.790 11.404 8.946 28 HB3 ARG 3 HB1 ARG 3 17.908 10.788 10.345 29 HG2 ARG 3 HG2 ARG 3 18.533 8.485 9.738 30 HG3 ARG 3 HG1 ARG 3 19.404 9.087 8.328 31 HD2 ARG 3 HD2 ARG 3 20.417 10.604 10.433 32 HD3 ARG 3 HD1 ARG 3 20.245 8.993 11.122 33 HE ARG 3 HE ARG 3 21.887 8.221 9.642 34 HH11 ARG 3 HH21 ARG 3 20.889 11.453 8.913 35 HH12 ARG 3 HH22 ARG 3 22.175 11.744 7.790 36 HH21 ARG 3 HH11 ARG 3 23.573 8.593 8.167 37 HH22 ARG 3 HH12 ARG 3 23.694 10.125 7.367 38 H ARG 4 HN ARG 4 15.535 8.555 7.384 39 HA ARG 4 HA ARG 4 14.148 7.846 9.870 40 HB2 ARG 4 HB2 ARG 4 12.793 8.293 7.848 41 HB3 ARG 4 HB1 ARG 4 13.609 6.966 7.021 42 HG2 ARG 4 HG2 ARG 4 12.252 5.455 7.988 43 HG3 ARG 4 HG1 ARG 4 12.631 6.078 9.593 44 HD2 ARG 4 HD2 ARG 4 10.945 7.828 9.350 45 HD3 ARG 4 HD1 ARG 4 10.611 7.312 7.699 46 HE ARG 4 HE ARG 4 9.723 6.003 10.142 47 HH11 ARG 4 HH21 ARG 4 10.289 5.809 6.734 48 HH12 ARG 4 HH22 ARG 4 9.179 4.504 6.483 49 HH21 ARG 4 HH11 ARG 4 8.266 4.290 9.821 50 HH22 ARG 4 HH12 ARG 4 8.033 3.643 8.232 51 H GLN 5 HN GLN 5 15.660 6.171 7.133 52 HA GLN 5 HA GLN 5 17.408 4.535 7.381 53 HB2 GLN 5 HB2 GLN 5 15.895 3.551 9.816 54 HB3 GLN 5 HB1 GLN 5 17.366 2.868 9.147 55 HG2 GLN 5 HG2 GLN 5 17.702 5.714 9.574 56 HG3 GLN 5 HG1 GLN 5 17.217 4.912 11.067 57 HE21 GLN 5 HE21 GLN 5 18.971 4.190 12.245 58 HE22 GLN 5 HE22 GLN 5 20.438 3.651 11.584 59 H ARG 6 HN ARG 6 14.454 3.097 8.696 60 HA ARG 6 HA ARG 6 14.012 0.834 7.531 61 HB2 ARG 6 HB2 ARG 6 11.899 2.932 7.088 62 HB3 ARG 6 HB1 ARG 6 11.682 1.214 7.425 63 HG2 ARG 6 HG2 ARG 6 13.126 1.908 9.597 64 HG3 ARG 6 HG1 ARG 6 12.313 3.442 9.287 65 HD2 ARG 6 HD2 ARG 6 10.138 2.183 9.179 66 HD3 ARG 6 HD1 ARG 6 11.006 0.740 9.694 67 HE ARG 6 HE ARG 6 10.190 2.920 11.367 68 HH11 ARG 6 HH21 ARG 6 12.640 0.536 10.824 69 HH12 ARG 6 HH22 ARG 6 13.117 0.449 12.486 70 HH21 ARG 6 HH11 ARG 6 10.809 2.807 13.550 71 HH22 ARG 6 HH12 ARG 6 12.081 1.734 14.030 72 HA PRO 7 HA PRO 7 14.654 2.017 3.136 73 HB2 PRO 7 HB2 PRO 7 16.351 0.021 2.459 74 HB3 PRO 7 HB1 PRO 7 16.898 1.482 3.302 75 HG2 PRO 7 HG2 PRO 7 16.471 -1.252 4.345 76 HG3 PRO 7 HG1 PRO 7 17.635 -0.017 4.847 77 HD2 PRO 7 HD2 PRO 7 15.199 -0.634 6.141 78 HD3 PRO 7 HD1 PRO 7 16.219 0.787 6.445 79 H ARG 8 HN ARG 8 13.634 -0.882 4.706 80 HA ARG 8 HA ARG 8 12.997 -2.839 3.112 81 HB2 ARG 8 HB2 ARG 8 11.052 -1.336 4.848 82 HB3 ARG 8 HB1 ARG 8 10.618 -2.842 4.040 83 HG2 ARG 8 HG2 ARG 8 12.318 -4.063 5.200 84 HG3 ARG 8 HG1 ARG 8 13.070 -2.581 5.793 85 HD2 ARG 8 HD2 ARG 8 11.124 -2.095 7.173 86 HD3 ARG 8 HD1 ARG 8 10.268 -3.484 6.511 87 HE ARG 8 HE ARG 8 11.559 -4.882 7.876 88 HH11 ARG 8 HH21 ARG 8 12.723 -1.624 7.880 89 HH12 ARG 8 HH22 ARG 8 13.777 -1.857 9.234 90 HH21 ARG 8 HH11 ARG 8 12.933 -5.193 9.656 91 HH22 ARG 8 HH12 ARG 8 13.896 -3.877 10.240 92 H LEU 9 HN LEU 9 11.225 0.221 2.901 93 HA LEU 9 HA LEU 9 9.290 0.004 1.148 94 HB2 LEU 9 HB2 LEU 9 11.415 1.989 1.484 95 HB3 LEU 9 HB1 LEU 9 10.670 2.027 -0.113 96 HG LEU 9 HG LEU 9 9.529 3.507 1.572 97 HD11 LEU 9 HD11 LEU 9 7.319 1.737 1.154 98 HD12 LEU 9 HD12 LEU 9 8.375 1.640 -0.255 99 HD13 LEU 9 HD13 LEU 9 7.731 3.199 0.259 100 HD21 LEU 9 HD21 LEU 9 9.885 1.385 3.279 101 HD22 LEU 9 HD22 LEU 9 8.185 1.210 2.844 102 HD23 LEU 9 HD23 LEU 9 8.762 2.715 3.560 103 H SER 10 HN SER 10 8.841 -0.835 -0.746 104 HA SER 10 HA SER 10 9.241 -1.092 -3.111 105 HB2 SER 10 HB2 SER 10 12.058 -1.920 -2.398 106 HB3 SER 10 HB1 SER 10 11.377 -1.693 -4.001 107 HG SER 10 HG SER 10 12.617 0.117 -3.199 108 H HIS 11 HN HIS 11 7.716 -2.661 -1.929 109 HA HIS 11 HA HIS 11 6.946 -4.804 -1.631 110 HB2 HIS 11 HB2 HIS 11 9.065 -5.228 -3.740 111 HB3 HIS 11 HB1 HIS 11 8.003 -6.519 -3.181 112 HD2 HIS 11 HD2 HIS 11 5.237 -6.175 -3.887 113 HE1 HIS 11 HE1 HIS 11 5.919 -2.954 -6.530 114 HE2 HIS 11 HE2 HIS 11 4.201 -4.645 -5.732 115 H LYS 12 HN LYS 12 9.393 -3.731 -0.151 116 HA LYS 12 HA LYS 12 10.243 -4.627 1.874 117 HB2 LYS 12 HB2 LYS 12 9.024 -6.836 1.320 118 HB3 LYS 12 HB1 LYS 12 10.554 -7.324 0.590 119 HG2 LYS 12 HG2 LYS 12 11.149 -7.983 2.672 120 HG3 LYS 12 HG1 LYS 12 11.358 -6.271 3.025 121 HD2 LYS 12 HD2 LYS 12 8.752 -7.785 3.398 122 HD3 LYS 12 HD1 LYS 12 9.905 -7.449 4.687 123 HE2 LYS 12 HE2 LYS 12 9.688 -4.993 4.121 124 HE3 LYS 12 HE1 LYS 12 8.356 -5.426 3.049 125 HZ1 LYS 12 HZ1 LYS 12 6.994 -5.834 4.764 126 HZ2 LYS 12 HZ2 LYS 12 8.066 -4.847 5.638 127 HZ3 LYS 12 HZ3 LYS 12 8.208 -6.539 5.717 128 H GLY 13 HN GLY 13 12.364 -6.667 1.631 129 HA2 GLY 13 HA2 GLY 13 14.238 -5.349 -0.216 130 HA3 GLY 13 HA1 GLY 13 14.660 -5.475 1.488 131 HA PRO 14 HA PRO 14 16.297 -9.504 0.979 132 HB2 PRO 14 HB2 PRO 14 15.077 -10.975 2.977 133 HB3 PRO 14 HB1 PRO 14 16.417 -9.845 3.239 134 HG2 PRO 14 HG2 PRO 14 13.506 -9.466 3.694 135 HG3 PRO 14 HG1 PRO 14 14.886 -8.873 4.633 136 HD2 PRO 14 HD2 PRO 14 13.478 -7.278 2.926 137 HD3 PRO 14 HD1 PRO 14 15.207 -7.038 3.258 138 H MET 15 HN MET 15 12.953 -10.188 2.004 139 HA MET 15 HA MET 15 12.274 -12.479 0.938 140 HB2 MET 15 HB2 MET 15 10.821 -9.946 1.152 141 HB3 MET 15 HB1 MET 15 10.147 -11.061 -0.039 142 HG2 MET 15 HG2 MET 15 9.949 -12.812 1.594 143 HG3 MET 15 HG1 MET 15 10.874 -11.890 2.778 144 HE1 MET 15 HE1 MET 15 7.164 -12.310 3.951 145 HE2 MET 15 HE2 MET 15 8.580 -13.251 3.489 146 HE3 MET 15 HE3 MET 15 7.279 -13.004 2.327 147 HA PRO 16 HA PRO 16 11.458 -10.652 -3.676 148 HB2 PRO 16 HB2 PRO 16 13.912 -8.954 -3.483 149 HB3 PRO 16 HB1 PRO 16 12.428 -8.688 -4.415 150 HG2 PRO 16 HG2 PRO 16 13.011 -7.477 -2.026 151 HG3 PRO 16 HG1 PRO 16 11.386 -7.676 -2.694 152 HD2 PRO 16 HD2 PRO 16 12.489 -8.902 -0.328 153 HD3 PRO 16 HD1 PRO 16 10.850 -9.067 -0.990 154 H PHE 17 HN PHE 17 14.778 -10.735 -2.345 155 HA PHE 17 HA PHE 17 16.569 -12.104 -2.785 156 HB2 PHE 17 HB2 PHE 17 14.338 -13.774 -2.753 157 HB3 PHE 17 HB1 PHE 17 15.174 -14.195 -4.248 158 HD1 PHE 17 HD1 PHE 17 15.520 -13.919 -0.570 159 HD2 PHE 17 HD2 PHE 17 17.344 -15.241 -4.227 160 HE1 PHE 17 HE1 PHE 17 17.225 -15.163 0.731 161 HE2 PHE 17 HE2 PHE 17 19.049 -16.486 -2.926 162 HZ PHE 17 HZ PHE 17 18.990 -16.447 -0.447 Start of MODEL 33 1 H1 LYS 1 HT1 LYS 1 33.128 -14.164 3.269 2 H2 LYS 1 HT2 LYS 1 33.270 -15.414 2.126 3 H3 LYS 1 HT3 LYS 1 33.118 -15.782 3.778 4 HA LYS 1 HA LYS 1 31.048 -16.120 2.472 5 HB2 LYS 1 HB2 LYS 1 31.177 -14.153 4.764 6 HB3 LYS 1 HB1 LYS 1 29.646 -14.748 4.123 7 HG2 LYS 1 HG2 LYS 1 31.667 -16.836 4.680 8 HG3 LYS 1 HG1 LYS 1 31.043 -15.999 6.102 9 HD2 LYS 1 HD2 LYS 1 28.756 -16.532 5.482 10 HD3 LYS 1 HD1 LYS 1 29.293 -17.225 3.952 11 HE2 LYS 1 HE2 LYS 1 30.134 -19.134 4.950 12 HE3 LYS 1 HE1 LYS 1 30.468 -18.315 6.476 13 HZ1 LYS 1 HZ1 LYS 1 28.019 -19.560 5.535 14 HZ2 LYS 1 HZ2 LYS 1 27.826 -18.095 6.373 15 HZ3 LYS 1 HZ3 LYS 1 28.621 -19.401 7.113 16 H PHE 2 HN PHE 2 29.028 -14.757 1.930 17 HA PHE 2 HA PHE 2 29.676 -12.150 0.764 18 HB2 PHE 2 HB2 PHE 2 29.833 -12.931 -1.329 19 HB3 PHE 2 HB1 PHE 2 29.487 -14.571 -0.779 20 HD1 PHE 2 HD1 PHE 2 27.844 -11.332 -1.662 21 HD2 PHE 2 HD2 PHE 2 27.412 -15.586 -1.251 22 HE1 PHE 2 HE1 PHE 2 25.590 -11.203 -2.688 23 HE2 PHE 2 HE2 PHE 2 25.158 -15.456 -2.278 24 HZ PHE 2 HZ PHE 2 24.247 -13.265 -2.996 25 H ARG 3 HN ARG 3 27.399 -14.593 1.702 26 HA ARG 3 HA ARG 3 25.469 -13.938 3.047 27 HB2 ARG 3 HB2 ARG 3 25.594 -11.529 2.414 28 HB3 ARG 3 HB1 ARG 3 24.901 -11.944 0.841 29 HG2 ARG 3 HG2 ARG 3 22.852 -11.815 1.759 30 HG3 ARG 3 HG1 ARG 3 23.265 -13.166 2.814 31 HD2 ARG 3 HD2 ARG 3 24.335 -11.545 4.390 32 HD3 ARG 3 HD1 ARG 3 23.760 -10.230 3.370 33 HE ARG 3 HE ARG 3 21.681 -10.497 4.344 34 HH11 ARG 3 HH21 ARG 3 23.546 -13.397 4.657 35 HH12 ARG 3 HH22 ARG 3 22.381 -14.201 5.656 36 HH21 ARG 3 HH11 ARG 3 20.155 -11.543 5.662 37 HH22 ARG 3 HH12 ARG 3 20.462 -13.151 6.226 38 H ARG 4 HN ARG 4 25.846 -16.130 1.731 39 HA ARG 4 HA ARG 4 24.849 -17.069 -0.494 40 HB2 ARG 4 HB2 ARG 4 25.439 -18.455 1.504 41 HB3 ARG 4 HB1 ARG 4 23.826 -18.146 2.139 42 HG2 ARG 4 HG2 ARG 4 23.824 -20.294 0.989 43 HG3 ARG 4 HG1 ARG 4 22.852 -19.150 0.069 44 HD2 ARG 4 HD2 ARG 4 24.357 -19.057 -1.667 45 HD3 ARG 4 HD1 ARG 4 25.749 -19.320 -0.622 46 HE ARG 4 HE ARG 4 24.145 -21.361 -1.911 47 HH11 ARG 4 HH21 ARG 4 26.318 -20.543 0.654 48 HH12 ARG 4 HH22 ARG 4 26.876 -22.166 0.885 49 HH21 ARG 4 HH11 ARG 4 24.869 -23.493 -1.611 50 HH22 ARG 4 HH12 ARG 4 26.055 -23.837 -0.397 51 H GLN 5 HN GLN 5 23.328 -16.044 -1.681 52 HA GLN 5 HA GLN 5 21.158 -14.639 -1.296 53 HB2 GLN 5 HB2 GLN 5 21.140 -17.111 -3.036 54 HB3 GLN 5 HB1 GLN 5 20.024 -15.752 -3.177 55 HG2 GLN 5 HG2 GLN 5 21.838 -14.238 -3.705 56 HG3 GLN 5 HG1 GLN 5 23.035 -15.492 -3.382 57 HE21 GLN 5 HE21 GLN 5 22.999 -17.419 -4.891 58 HE22 GLN 5 HE22 GLN 5 22.452 -17.195 -6.483 59 H ARG 6 HN ARG 6 19.321 -14.639 -0.219 60 HA ARG 6 HA ARG 6 17.269 -15.507 0.556 61 HB2 ARG 6 HB2 ARG 6 18.625 -18.174 1.009 62 HB3 ARG 6 HB1 ARG 6 16.916 -17.803 1.123 63 HG2 ARG 6 HG2 ARG 6 17.818 -16.964 -1.462 64 HG3 ARG 6 HG1 ARG 6 18.340 -18.629 -1.198 65 HD2 ARG 6 HD2 ARG 6 16.067 -18.498 -2.192 66 HD3 ARG 6 HD1 ARG 6 16.073 -19.296 -0.622 67 HE ARG 6 HE ARG 6 15.553 -16.658 -0.049 68 HH11 ARG 6 HH21 ARG 6 14.210 -19.086 -2.117 69 HH12 ARG 6 HH22 ARG 6 12.592 -18.477 -2.014 70 HH21 ARG 6 HH11 ARG 6 13.431 -15.854 0.093 71 HH22 ARG 6 HH12 ARG 6 12.151 -16.647 -0.762 72 HA PRO 7 HA PRO 7 18.614 -14.551 4.688 73 HB2 PRO 7 HB2 PRO 7 16.316 -15.012 6.100 74 HB3 PRO 7 HB1 PRO 7 16.565 -13.584 5.078 75 HG2 PRO 7 HG2 PRO 7 15.046 -16.077 4.511 76 HG3 PRO 7 HG1 PRO 7 14.667 -14.400 4.085 77 HD2 PRO 7 HD2 PRO 7 15.722 -16.194 2.301 78 HD3 PRO 7 HD1 PRO 7 15.987 -14.440 2.192 79 H ARG 8 HN ARG 8 18.269 -17.541 3.576 80 HA ARG 8 HA ARG 8 17.770 -19.525 5.188 81 HB2 ARG 8 HB2 ARG 8 20.383 -18.998 3.808 82 HB3 ARG 8 HB1 ARG 8 20.107 -20.496 4.698 83 HG2 ARG 8 HG2 ARG 8 17.999 -19.611 2.774 84 HG3 ARG 8 HG1 ARG 8 19.486 -20.290 2.111 85 HD2 ARG 8 HD2 ARG 8 19.146 -22.367 3.128 86 HD3 ARG 8 HD1 ARG 8 18.078 -21.701 4.358 87 HE ARG 8 HE ARG 8 16.305 -21.995 2.891 88 HH11 ARG 8 HH21 ARG 8 19.330 -22.090 1.213 89 HH12 ARG 8 HH22 ARG 8 18.634 -22.561 -0.301 90 HH21 ARG 8 HH11 ARG 8 15.384 -22.615 0.909 91 HH22 ARG 8 HH12 ARG 8 16.399 -22.858 -0.473 92 H LEU 9 HN LEU 9 20.449 -17.321 5.853 93 HA LEU 9 HA LEU 9 20.909 -18.604 8.448 94 HB2 LEU 9 HB2 LEU 9 22.753 -17.920 6.802 95 HB3 LEU 9 HB1 LEU 9 22.417 -16.264 7.307 96 HG LEU 9 HG LEU 9 22.572 -17.491 9.730 97 HD11 LEU 9 HD11 LEU 9 24.787 -18.783 8.144 98 HD12 LEU 9 HD12 LEU 9 23.241 -19.601 8.375 99 HD13 LEU 9 HD13 LEU 9 24.227 -19.169 9.772 100 HD21 LEU 9 HD21 LEU 9 23.793 -15.505 9.360 101 HD22 LEU 9 HD22 LEU 9 24.663 -16.190 7.987 102 HD23 LEU 9 HD23 LEU 9 25.052 -16.710 9.627 103 H SER 10 HN SER 10 22.026 -15.768 9.093 104 HA SER 10 HA SER 10 20.643 -14.838 11.094 105 HB2 SER 10 HB2 SER 10 21.544 -13.151 8.763 106 HB3 SER 10 HB1 SER 10 20.999 -12.474 10.296 107 HG SER 10 HG SER 10 23.390 -13.417 9.678 108 H HIS 11 HN HIS 11 19.728 -12.885 8.348 109 HA HIS 11 HA HIS 11 17.135 -13.668 7.840 110 HB2 HIS 11 HB2 HIS 11 16.248 -13.438 9.942 111 HB3 HIS 11 HB1 HIS 11 17.421 -12.211 10.420 112 HD2 HIS 11 HD2 HIS 11 15.794 -10.023 10.935 113 HE1 HIS 11 HE1 HIS 11 13.531 -10.141 7.373 114 HE2 HIS 11 HE2 HIS 11 13.971 -8.825 9.500 115 H LYS 12 HN LYS 12 18.082 -10.484 9.073 116 HA LYS 12 HA LYS 12 17.116 -8.672 7.493 117 HB2 LYS 12 HB2 LYS 12 19.788 -8.974 8.623 118 HB3 LYS 12 HB1 LYS 12 19.750 -7.901 7.223 119 HG2 LYS 12 HG2 LYS 12 17.942 -6.596 8.239 120 HG3 LYS 12 HG1 LYS 12 17.903 -7.694 9.620 121 HD2 LYS 12 HD2 LYS 12 20.255 -7.100 10.140 122 HD3 LYS 12 HD1 LYS 12 20.252 -5.963 8.791 123 HE2 LYS 12 HE2 LYS 12 17.953 -5.328 10.265 124 HE3 LYS 12 HE1 LYS 12 19.202 -5.617 11.476 125 HZ1 LYS 12 HZ1 LYS 12 18.911 -3.299 10.252 126 HZ2 LYS 12 HZ2 LYS 12 19.966 -4.042 9.148 127 HZ3 LYS 12 HZ3 LYS 12 20.421 -3.868 10.776 128 H GLY 13 HN GLY 13 16.711 -8.356 5.401 129 HA2 GLY 13 HA2 GLY 13 18.286 -8.162 3.260 130 HA3 GLY 13 HA1 GLY 13 18.145 -9.912 3.389 131 HA PRO 14 HA PRO 14 14.466 -8.018 1.099 132 HB2 PRO 14 HB2 PRO 14 15.054 -8.958 -1.401 133 HB3 PRO 14 HB1 PRO 14 15.603 -7.382 -0.798 134 HG2 PRO 14 HG2 PRO 14 17.092 -9.945 -1.021 135 HG3 PRO 14 HG1 PRO 14 17.644 -8.287 -1.311 136 HD2 PRO 14 HD2 PRO 14 18.200 -9.682 0.992 137 HD3 PRO 14 HD1 PRO 14 18.104 -7.909 0.918 138 H MET 15 HN MET 15 12.667 -9.211 0.240 139 HA MET 15 HA MET 15 12.714 -12.034 1.021 140 HB2 MET 15 HB2 MET 15 10.808 -9.963 1.245 141 HB3 MET 15 HB1 MET 15 10.138 -11.139 0.115 142 HG2 MET 15 HG2 MET 15 10.632 -12.951 1.746 143 HG3 MET 15 HG1 MET 15 11.216 -11.738 2.885 144 HE1 MET 15 HE1 MET 15 9.972 -10.227 4.202 145 HE2 MET 15 HE2 MET 15 9.653 -11.824 4.874 146 HE3 MET 15 HE3 MET 15 8.347 -10.648 4.759 147 HA PRO 16 HA PRO 16 11.345 -12.358 -3.503 148 HB2 PRO 16 HB2 PRO 16 11.253 -10.146 -5.072 149 HB3 PRO 16 HB1 PRO 16 9.926 -10.604 -3.987 150 HG2 PRO 16 HG2 PRO 16 11.908 -8.443 -3.726 151 HG3 PRO 16 HG1 PRO 16 10.273 -8.568 -3.065 152 HD2 PRO 16 HD2 PRO 16 12.725 -9.050 -1.689 153 HD3 PRO 16 HD1 PRO 16 11.080 -9.318 -1.073 154 H PHE 17 HN PHE 17 14.125 -11.717 -2.358 155 HA PHE 17 HA PHE 17 15.678 -12.575 -4.517 156 HB2 PHE 17 HB2 PHE 17 15.125 -9.732 -4.544 157 HB3 PHE 17 HB1 PHE 17 16.853 -10.036 -4.366 158 HD1 PHE 17 HD2 PHE 17 17.754 -12.047 -5.901 159 HD2 PHE 17 HD1 PHE 17 14.270 -9.670 -6.717 160 HE1 PHE 17 HE2 PHE 17 17.904 -12.650 -8.302 161 HE2 PHE 17 HE1 PHE 17 14.421 -10.272 -9.117 162 HZ PHE 17 HZ PHE 17 16.238 -11.762 -9.910 Start of MODEL 34 1 H1 LYS 1 HT1 LYS 1 18.388 -19.134 17.749 2 H2 LYS 1 HT2 LYS 1 18.686 -20.288 16.539 3 H3 LYS 1 HT3 LYS 1 18.054 -18.766 16.127 4 HA LYS 1 HA LYS 1 20.531 -19.186 15.724 5 HB2 LYS 1 HB2 LYS 1 21.030 -16.825 16.451 6 HB3 LYS 1 HB1 LYS 1 19.559 -16.983 15.491 7 HG2 LYS 1 HG2 LYS 1 18.961 -17.385 18.290 8 HG3 LYS 1 HG1 LYS 1 19.795 -15.847 18.063 9 HD2 LYS 1 HD2 LYS 1 17.416 -16.725 16.405 10 HD3 LYS 1 HD1 LYS 1 17.287 -15.701 17.834 11 HE2 LYS 1 HE2 LYS 1 17.924 -13.879 16.672 12 HE3 LYS 1 HE1 LYS 1 19.345 -14.712 16.044 13 HZ1 LYS 1 HZ1 LYS 1 18.307 -15.237 14.143 14 HZ2 LYS 1 HZ2 LYS 1 17.277 -13.946 14.542 15 HZ3 LYS 1 HZ3 LYS 1 16.819 -15.543 14.899 16 H PHE 2 HN PHE 2 22.547 -19.324 16.698 17 HA PHE 2 HA PHE 2 22.500 -20.005 19.567 18 HB2 PHE 2 HB2 PHE 2 23.949 -21.656 19.081 19 HB3 PHE 2 HB1 PHE 2 23.591 -21.338 17.384 20 HD1 PHE 2 HD2 PHE 2 25.004 -19.643 16.127 21 HD2 PHE 2 HD1 PHE 2 26.073 -21.138 20.009 22 HE1 PHE 2 HE2 PHE 2 27.336 -18.871 15.781 23 HE2 PHE 2 HE1 PHE 2 28.404 -20.365 19.664 24 HZ PHE 2 HZ PHE 2 29.036 -19.232 17.550 25 H ARG 3 HN ARG 3 22.984 -17.403 17.767 26 HA ARG 3 HA ARG 3 23.737 -15.385 18.978 27 HB2 ARG 3 HB2 ARG 3 25.166 -16.534 20.618 28 HB3 ARG 3 HB1 ARG 3 26.287 -16.993 19.331 29 HG2 ARG 3 HG2 ARG 3 25.681 -14.116 19.405 30 HG3 ARG 3 HG1 ARG 3 26.476 -14.712 20.858 31 HD2 ARG 3 HD2 ARG 3 28.315 -15.594 19.610 32 HD3 ARG 3 HD1 ARG 3 27.478 -15.359 18.080 33 HE ARG 3 HE ARG 3 27.711 -12.850 19.306 34 HH11 ARG 3 HH21 ARG 3 29.691 -15.376 18.012 35 HH12 ARG 3 HH22 ARG 3 30.973 -14.315 17.533 36 HH21 ARG 3 HH11 ARG 3 29.390 -11.452 18.681 37 HH22 ARG 3 HH12 ARG 3 30.802 -12.093 17.911 38 H ARG 4 HN ARG 4 24.865 -17.501 16.551 39 HA ARG 4 HA ARG 4 26.726 -16.513 15.005 40 HB2 ARG 4 HB2 ARG 4 25.024 -18.193 14.280 41 HB3 ARG 4 HB1 ARG 4 23.935 -16.864 13.899 42 HG2 ARG 4 HG2 ARG 4 25.082 -17.558 11.863 43 HG3 ARG 4 HG1 ARG 4 25.643 -15.953 12.323 44 HD2 ARG 4 HD2 ARG 4 27.167 -18.283 13.397 45 HD3 ARG 4 HD1 ARG 4 27.340 -17.931 11.681 46 HE ARG 4 HE ARG 4 27.651 -15.514 13.052 47 HH11 ARG 4 HH21 ARG 4 29.160 -18.617 12.792 48 HH12 ARG 4 HH22 ARG 4 30.749 -18.028 13.149 49 HH21 ARG 4 HH11 ARG 4 29.731 -14.734 13.524 50 HH22 ARG 4 HH12 ARG 4 31.073 -15.830 13.563 51 H GLN 5 HN GLN 5 27.351 -14.407 15.232 52 HA GLN 5 HA GLN 5 26.262 -12.048 15.485 53 HB2 GLN 5 HB2 GLN 5 28.347 -12.905 13.521 54 HB3 GLN 5 HB1 GLN 5 27.790 -11.231 13.505 55 HG2 GLN 5 HG2 GLN 5 28.471 -12.446 16.149 56 HG3 GLN 5 HG1 GLN 5 29.800 -12.010 15.078 57 HE21 GLN 5 HE21 GLN 5 26.769 -10.584 16.426 58 HE22 GLN 5 HE22 GLN 5 27.393 -9.010 16.533 59 H ARG 6 HN ARG 6 26.810 -12.648 12.080 60 HA ARG 6 HA ARG 6 24.673 -12.996 10.675 61 HB2 ARG 6 HB2 ARG 6 24.147 -10.418 12.145 62 HB3 ARG 6 HB1 ARG 6 23.566 -10.608 10.500 63 HG2 ARG 6 HG2 ARG 6 22.986 -12.929 12.230 64 HG3 ARG 6 HG1 ARG 6 22.182 -11.437 12.714 65 HD2 ARG 6 HD2 ARG 6 21.235 -11.158 10.500 66 HD3 ARG 6 HD1 ARG 6 22.151 -12.533 9.892 67 HE ARG 6 HE ARG 6 20.494 -13.900 10.741 68 HH11 ARG 6 HH21 ARG 6 20.504 -10.854 12.384 69 HH12 ARG 6 HH22 ARG 6 19.080 -11.193 13.310 70 HH21 ARG 6 HH11 ARG 6 18.621 -14.346 11.944 71 HH22 ARG 6 HH12 ARG 6 18.013 -13.170 13.060 72 HA PRO 7 HA PRO 7 27.985 -10.645 8.512 73 HB2 PRO 7 HB2 PRO 7 29.128 -12.731 7.205 74 HB3 PRO 7 HB1 PRO 7 29.556 -12.299 8.870 75 HG2 PRO 7 HG2 PRO 7 27.889 -14.524 7.866 76 HG3 PRO 7 HG1 PRO 7 28.918 -14.438 9.303 77 HD2 PRO 7 HD2 PRO 7 26.112 -14.158 9.256 78 HD3 PRO 7 HD1 PRO 7 27.181 -13.751 10.615 79 H ARG 8 HN ARG 8 25.115 -11.426 7.831 80 HA ARG 8 HA ARG 8 25.324 -11.837 4.928 81 HB2 ARG 8 HB2 ARG 8 23.349 -12.454 6.975 82 HB3 ARG 8 HB1 ARG 8 22.627 -11.618 5.601 83 HG2 ARG 8 HG2 ARG 8 24.486 -13.983 5.267 84 HG3 ARG 8 HG1 ARG 8 22.739 -14.161 5.416 85 HD2 ARG 8 HD2 ARG 8 22.376 -13.447 3.304 86 HD3 ARG 8 HD1 ARG 8 23.503 -12.105 3.478 87 HE ARG 8 HE ARG 8 25.108 -14.327 3.275 88 HH11 ARG 8 HH21 ARG 8 22.545 -12.912 1.431 89 HH12 ARG 8 HH22 ARG 8 23.143 -13.479 -0.093 90 HH21 ARG 8 HH11 ARG 8 25.899 -15.072 1.280 91 HH22 ARG 8 HH12 ARG 8 25.041 -14.702 -0.178 92 H LEU 9 HN LEU 9 25.070 -9.356 7.187 93 HA LEU 9 HA LEU 9 23.425 -7.411 6.566 94 HB2 LEU 9 HB2 LEU 9 26.428 -7.160 6.687 95 HB3 LEU 9 HB1 LEU 9 25.352 -5.763 6.635 96 HG LEU 9 HG LEU 9 24.695 -7.873 8.627 97 HD11 LEU 9 HD11 LEU 9 26.343 -6.903 10.234 98 HD12 LEU 9 HD12 LEU 9 27.052 -5.983 8.907 99 HD13 LEU 9 HD13 LEU 9 27.119 -7.746 8.893 100 HD21 LEU 9 HD21 LEU 9 24.873 -4.860 8.888 101 HD22 LEU 9 HD22 LEU 9 23.957 -5.977 9.901 102 HD23 LEU 9 HD23 LEU 9 23.454 -5.681 8.237 103 H SER 10 HN SER 10 26.379 -7.668 4.594 104 HA SER 10 HA SER 10 26.200 -5.990 2.608 105 HB2 SER 10 HB2 SER 10 27.794 -7.806 2.531 106 HB3 SER 10 HB1 SER 10 26.514 -8.965 2.182 107 HG SER 10 HG SER 10 26.504 -6.834 0.484 108 H HIS 11 HN HIS 11 24.856 -9.010 1.459 109 HA HIS 11 HA HIS 11 23.154 -8.008 -0.428 110 HB2 HIS 11 HB2 HIS 11 23.644 -10.520 0.678 111 HB3 HIS 11 HB1 HIS 11 21.916 -10.265 0.922 112 HD2 HIS 11 HD2 HIS 11 20.771 -11.529 -1.262 113 HE1 HIS 11 HE1 HIS 11 23.289 -9.929 -4.249 114 HE2 HIS 11 HE2 HIS 11 21.244 -11.374 -3.825 115 H LYS 12 HN LYS 12 22.465 -8.568 2.985 116 HA LYS 12 HA LYS 12 21.089 -7.176 4.331 117 HB2 LYS 12 HB2 LYS 12 20.683 -5.704 2.247 118 HB3 LYS 12 HB1 LYS 12 19.239 -6.694 2.017 119 HG2 LYS 12 HG2 LYS 12 18.258 -5.201 3.422 120 HG3 LYS 12 HG1 LYS 12 19.080 -6.099 4.697 121 HD2 LYS 12 HD2 LYS 12 19.709 -3.859 5.095 122 HD3 LYS 12 HD1 LYS 12 21.090 -4.534 4.230 123 HE2 LYS 12 HE2 LYS 12 20.830 -2.740 2.856 124 HE3 LYS 12 HE1 LYS 12 19.514 -3.681 2.153 125 HZ1 LYS 12 HZ1 LYS 12 19.151 -1.856 4.460 126 HZ2 LYS 12 HZ2 LYS 12 17.945 -2.590 3.516 127 HZ3 LYS 12 HZ3 LYS 12 18.923 -1.370 2.851 128 H GLY 13 HN GLY 13 18.180 -7.296 3.739 129 HA2 GLY 13 HA2 GLY 13 17.725 -10.204 3.983 130 HA3 GLY 13 HA1 GLY 13 17.027 -9.082 5.144 131 HA PRO 14 HA PRO 14 14.732 -8.064 1.081 132 HB2 PRO 14 HB2 PRO 14 15.428 -9.355 -1.207 133 HB3 PRO 14 HB1 PRO 14 16.252 -7.888 -0.647 134 HG2 PRO 14 HG2 PRO 14 17.106 -10.729 -0.448 135 HG3 PRO 14 HG1 PRO 14 18.067 -9.282 -0.788 136 HD2 PRO 14 HD2 PRO 14 17.957 -10.504 1.683 137 HD3 PRO 14 HD1 PRO 14 18.350 -8.788 1.442 138 H MET 15 HN MET 15 12.850 -9.008 0.096 139 HA MET 15 HA MET 15 12.254 -11.684 1.126 140 HB2 MET 15 HB2 MET 15 10.764 -9.288 0.856 141 HB3 MET 15 HB1 MET 15 10.022 -10.483 -0.207 142 HG2 MET 15 HG2 MET 15 10.017 -12.106 1.696 143 HG3 MET 15 HG1 MET 15 10.626 -10.825 2.744 144 HE1 MET 15 HE1 MET 15 9.357 -8.290 2.473 145 HE2 MET 15 HE2 MET 15 9.345 -9.261 3.943 146 HE3 MET 15 HE3 MET 15 7.863 -8.476 3.401 147 HA PRO 16 HA PRO 16 11.420 -12.275 -3.501 148 HB2 PRO 16 HB2 PRO 16 11.974 -10.278 -5.257 149 HB3 PRO 16 HB1 PRO 16 10.451 -10.364 -4.354 150 HG2 PRO 16 HG2 PRO 16 12.756 -8.573 -3.986 151 HG3 PRO 16 HG1 PRO 16 11.054 -8.333 -3.564 152 HD2 PRO 16 HD2 PRO 16 13.176 -9.082 -1.808 153 HD3 PRO 16 HD1 PRO 16 11.446 -8.981 -1.417 154 H PHE 17 HN PHE 17 14.320 -10.766 -2.433 155 HA PHE 17 HA PHE 17 16.540 -11.194 -2.841 156 HB2 PHE 17 HB2 PHE 17 15.297 -13.633 -3.019 157 HB3 PHE 17 HB1 PHE 17 16.102 -13.520 -4.585 158 HD1 PHE 17 HD1 PHE 17 16.587 -13.620 -0.932 159 HD2 PHE 17 HD2 PHE 17 18.532 -13.401 -4.756 160 HE1 PHE 17 HE1 PHE 17 18.759 -14.147 0.142 161 HE2 PHE 17 HE2 PHE 17 20.704 -13.927 -3.682 162 HZ PHE 17 HZ PHE 17 20.817 -14.301 -1.233 Start of MODEL 35 1 H1 LYS 1 HT1 LYS 1 23.249 -32.139 10.690 2 H2 LYS 1 HT2 LYS 1 22.044 -32.965 11.557 3 H3 LYS 1 HT3 LYS 1 23.497 -32.529 12.322 4 HA LYS 1 HA LYS 1 22.075 -30.913 13.094 5 HB2 LYS 1 HB2 LYS 1 24.059 -29.891 12.067 6 HB3 LYS 1 HB1 LYS 1 23.240 -29.840 10.506 7 HG2 LYS 1 HG2 LYS 1 21.747 -28.175 11.193 8 HG3 LYS 1 HG1 LYS 1 21.968 -28.548 12.904 9 HD2 LYS 1 HD2 LYS 1 24.230 -27.630 12.851 10 HD3 LYS 1 HD1 LYS 1 24.100 -27.342 11.115 11 HE2 LYS 1 HE2 LYS 1 23.677 -25.294 12.516 12 HE3 LYS 1 HE1 LYS 1 22.335 -25.720 11.453 13 HZ1 LYS 1 HZ1 LYS 1 22.560 -26.393 14.337 14 HZ2 LYS 1 HZ2 LYS 1 21.282 -26.858 13.317 15 HZ3 LYS 1 HZ3 LYS 1 21.542 -25.215 13.664 16 H PHE 2 HN PHE 2 20.162 -29.716 12.922 17 HA PHE 2 HA PHE 2 18.367 -30.631 10.779 18 HB2 PHE 2 HB2 PHE 2 16.623 -30.416 12.263 19 HB3 PHE 2 HB1 PHE 2 17.935 -30.741 13.397 20 HD1 PHE 2 HD1 PHE 2 19.267 -28.634 14.240 21 HD2 PHE 2 HD2 PHE 2 15.318 -28.493 12.554 22 HE1 PHE 2 HE1 PHE 2 18.880 -26.438 15.327 23 HE2 PHE 2 HE2 PHE 2 14.933 -26.297 13.640 24 HZ PHE 2 HZ PHE 2 16.713 -25.271 15.027 25 H ARG 3 HN ARG 3 16.492 -28.794 10.585 26 HA ARG 3 HA ARG 3 17.120 -26.957 8.786 27 HB2 ARG 3 HB2 ARG 3 15.247 -26.650 11.119 28 HB3 ARG 3 HB1 ARG 3 15.399 -25.395 9.891 29 HG2 ARG 3 HG2 ARG 3 15.046 -28.199 8.938 30 HG3 ARG 3 HG1 ARG 3 13.641 -27.400 9.644 31 HD2 ARG 3 HD2 ARG 3 13.851 -25.547 8.080 32 HD3 ARG 3 HD1 ARG 3 15.345 -26.219 7.434 33 HE ARG 3 HE ARG 3 13.028 -27.968 7.245 34 HH11 ARG 3 HH21 ARG 3 14.997 -25.522 5.791 35 HH12 ARG 3 HH22 ARG 3 14.511 -25.898 4.171 36 HH21 ARG 3 HH11 ARG 3 12.385 -28.466 5.124 37 HH22 ARG 3 HH12 ARG 3 13.032 -27.565 3.794 38 H ARG 4 HN ARG 4 16.838 -25.753 12.089 39 HA ARG 4 HA ARG 4 18.770 -24.742 13.250 40 HB2 ARG 4 HB2 ARG 4 20.085 -23.041 12.207 41 HB3 ARG 4 HB1 ARG 4 20.138 -24.433 11.143 42 HG2 ARG 4 HG2 ARG 4 18.004 -23.206 10.063 43 HG3 ARG 4 HG1 ARG 4 18.768 -21.796 10.788 44 HD2 ARG 4 HD2 ARG 4 19.765 -23.552 8.583 45 HD3 ARG 4 HD1 ARG 4 19.819 -21.802 8.729 46 HE ARG 4 HE ARG 4 21.732 -23.702 9.854 47 HH11 ARG 4 HH21 ARG 4 20.494 -20.473 9.694 48 HH12 ARG 4 HH22 ARG 4 21.946 -19.742 10.288 49 HH21 ARG 4 HH11 ARG 4 23.640 -22.747 10.631 50 HH22 ARG 4 HH12 ARG 4 23.725 -21.028 10.820 51 H GLN 5 HN GLN 5 18.211 -23.176 14.615 52 HA GLN 5 HA GLN 5 15.858 -22.175 15.138 53 HB2 GLN 5 HB2 GLN 5 17.064 -19.882 15.673 54 HB3 GLN 5 HB1 GLN 5 17.423 -21.340 16.595 55 HG2 GLN 5 HG2 GLN 5 19.003 -20.868 14.108 56 HG3 GLN 5 HG1 GLN 5 19.360 -19.852 15.502 57 HE21 GLN 5 HE21 GLN 5 18.149 -23.075 16.129 58 HE22 GLN 5 HE22 GLN 5 19.628 -23.741 16.629 59 H ARG 6 HN ARG 6 17.730 -19.614 13.702 60 HA ARG 6 HA ARG 6 17.071 -18.957 11.299 61 HB2 ARG 6 HB2 ARG 6 14.450 -18.922 12.779 62 HB3 ARG 6 HB1 ARG 6 14.747 -17.726 11.531 63 HG2 ARG 6 HG2 ARG 6 15.448 -20.501 10.761 64 HG3 ARG 6 HG1 ARG 6 13.729 -20.196 11.008 65 HD2 ARG 6 HD2 ARG 6 13.823 -18.295 9.462 66 HD3 ARG 6 HD1 ARG 6 15.552 -18.540 9.241 67 HE ARG 6 HE ARG 6 14.582 -20.932 8.498 68 HH11 ARG 6 HH21 ARG 6 13.598 -17.691 7.788 69 HH12 ARG 6 HH22 ARG 6 12.965 -18.079 6.223 70 HH21 ARG 6 HH11 ARG 6 13.753 -21.448 6.447 71 HH22 ARG 6 HH12 ARG 6 13.054 -20.205 5.463 72 HA PRO 7 HA PRO 7 18.577 -15.579 14.139 73 HB2 PRO 7 HB2 PRO 7 20.514 -15.377 11.891 74 HB3 PRO 7 HB1 PRO 7 20.812 -15.392 13.638 75 HG2 PRO 7 HG2 PRO 7 21.373 -17.496 12.090 76 HG3 PRO 7 HG1 PRO 7 20.804 -17.678 13.758 77 HD2 PRO 7 HD2 PRO 7 19.313 -18.114 11.204 78 HD3 PRO 7 HD1 PRO 7 19.147 -18.946 12.767 79 H ARG 8 HN ARG 8 19.706 -13.442 12.729 80 HA ARG 8 HA ARG 8 19.302 -11.883 10.953 81 HB2 ARG 8 HB2 ARG 8 16.406 -12.770 11.038 82 HB3 ARG 8 HB1 ARG 8 17.108 -11.560 9.982 83 HG2 ARG 8 HG2 ARG 8 18.639 -14.001 9.784 84 HG3 ARG 8 HG1 ARG 8 16.934 -14.327 9.466 85 HD2 ARG 8 HD2 ARG 8 18.513 -12.098 8.156 86 HD3 ARG 8 HD1 ARG 8 18.202 -13.668 7.417 87 HE ARG 8 HE ARG 8 15.850 -12.194 8.318 88 HH11 ARG 8 HH21 ARG 8 18.019 -13.022 5.752 89 HH12 ARG 8 HH22 ARG 8 16.888 -12.654 4.495 90 HH21 ARG 8 HH11 ARG 8 14.361 -11.715 6.675 91 HH22 ARG 8 HH12 ARG 8 14.817 -11.913 5.015 92 H LEU 9 HN LEU 9 19.862 -11.109 13.279 93 HA LEU 9 HA LEU 9 18.430 -10.164 15.265 94 HB2 LEU 9 HB2 LEU 9 20.635 -8.993 13.729 95 HB3 LEU 9 HB1 LEU 9 19.691 -7.802 14.620 96 HG LEU 9 HG LEU 9 21.609 -8.766 15.932 97 HD11 LEU 9 HD11 LEU 9 19.531 -9.776 17.619 98 HD12 LEU 9 HD12 LEU 9 18.891 -8.395 16.728 99 HD13 LEU 9 HD13 LEU 9 20.347 -8.215 17.708 100 HD21 LEU 9 HD21 LEU 9 21.860 -11.004 16.247 101 HD22 LEU 9 HD22 LEU 9 20.805 -11.154 14.841 102 HD23 LEU 9 HD23 LEU 9 20.129 -11.260 16.467 103 H SER 10 HN SER 10 18.673 -8.052 12.401 104 HA SER 10 HA SER 10 16.079 -6.865 13.106 105 HB2 SER 10 HB2 SER 10 16.719 -4.989 11.874 106 HB3 SER 10 HB1 SER 10 18.254 -5.535 12.543 107 HG SER 10 HG SER 10 17.213 -6.193 9.979 108 H HIS 11 HN HIS 11 14.339 -7.742 12.184 109 HA HIS 11 HA HIS 11 14.147 -9.650 10.269 110 HB2 HIS 11 HB2 HIS 11 12.354 -7.779 11.457 111 HB3 HIS 11 HB1 HIS 11 12.026 -7.825 9.724 112 HD2 HIS 11 HD2 HIS 11 11.785 -10.191 12.839 113 HE1 HIS 11 HE1 HIS 11 10.265 -12.285 9.502 114 HE2 HIS 11 HE2 HIS 11 10.552 -12.345 12.024 115 H LYS 12 HN LYS 12 13.740 -6.191 9.514 116 HA LYS 12 HA LYS 12 13.484 -5.874 6.955 117 HB2 LYS 12 HB2 LYS 12 14.889 -4.420 8.892 118 HB3 LYS 12 HB1 LYS 12 15.977 -4.530 7.507 119 HG2 LYS 12 HG2 LYS 12 14.165 -3.730 6.025 120 HG3 LYS 12 HG1 LYS 12 13.093 -3.595 7.419 121 HD2 LYS 12 HD2 LYS 12 13.993 -1.619 8.033 122 HD3 LYS 12 HD1 LYS 12 15.636 -2.241 7.873 123 HE2 LYS 12 HE2 LYS 12 15.613 -1.844 5.478 124 HE3 LYS 12 HE1 LYS 12 13.912 -1.382 5.533 125 HZ1 LYS 12 HZ1 LYS 12 14.732 0.674 5.734 126 HZ2 LYS 12 HZ2 LYS 12 16.262 0.140 6.245 127 HZ3 LYS 12 HZ3 LYS 12 14.985 0.258 7.359 128 H GLY 13 HN GLY 13 13.973 -7.360 5.414 129 HA2 GLY 13 HA2 GLY 13 16.747 -7.599 4.594 130 HA3 GLY 13 HA1 GLY 13 16.011 -9.106 5.133 131 HA PRO 14 HA PRO 14 14.999 -8.267 0.615 132 HB2 PRO 14 HB2 PRO 14 16.393 -10.351 -0.464 133 HB3 PRO 14 HB1 PRO 14 17.104 -8.749 -0.188 134 HG2 PRO 14 HG2 PRO 14 17.375 -11.239 1.413 135 HG3 PRO 14 HG1 PRO 14 18.583 -10.000 1.034 136 HD2 PRO 14 HD2 PRO 14 17.268 -10.152 3.449 137 HD3 PRO 14 HD1 PRO 14 17.936 -8.646 2.782 138 H MET 15 HN MET 15 13.013 -9.016 0.158 139 HA MET 15 HA MET 15 12.195 -11.649 1.147 140 HB2 MET 15 HB2 MET 15 10.898 -9.160 0.914 141 HB3 MET 15 HB1 MET 15 10.119 -10.226 -0.257 142 HG2 MET 15 HG2 MET 15 10.581 -10.885 2.667 143 HG3 MET 15 HG1 MET 15 9.041 -10.386 1.968 144 HE1 MET 15 HE1 MET 15 9.948 -14.437 2.818 145 HE2 MET 15 HE2 MET 15 9.749 -12.910 3.674 146 HE3 MET 15 HE3 MET 15 11.286 -13.284 2.898 147 HA PRO 16 HA PRO 16 11.464 -12.147 -3.508 148 HB2 PRO 16 HB2 PRO 16 12.178 -10.175 -5.228 149 HB3 PRO 16 HB1 PRO 16 10.641 -10.158 -4.343 150 HG2 PRO 16 HG2 PRO 16 13.069 -8.548 -3.924 151 HG3 PRO 16 HG1 PRO 16 11.384 -8.182 -3.528 152 HD2 PRO 16 HD2 PRO 16 13.412 -9.113 -1.744 153 HD3 PRO 16 HD1 PRO 16 11.689 -8.873 -1.382 154 H PHE 17 HN PHE 17 14.392 -10.118 -3.222 155 HA PHE 17 HA PHE 17 16.591 -10.513 -3.740 156 HB2 PHE 17 HB2 PHE 17 17.226 -12.380 -2.685 157 HB3 PHE 17 HB1 PHE 17 15.578 -13.002 -2.744 158 HD1 PHE 17 HD2 PHE 17 18.673 -12.637 -4.817 159 HD2 PHE 17 HD1 PHE 17 15.047 -14.835 -4.121 160 HE1 PHE 17 HE2 PHE 17 19.368 -14.319 -6.502 161 HE2 PHE 17 HE1 PHE 17 15.743 -16.516 -5.806 162 HZ PHE 17 HZ PHE 17 17.903 -16.259 -6.996 Start of MODEL 36 1 H1 LYS 1 HT1 LYS 1 5.809 -24.476 9.489 2 H2 LYS 1 HT2 LYS 1 5.061 -25.995 9.614 3 H3 LYS 1 HT3 LYS 1 5.491 -25.379 8.090 4 HA LYS 1 HA LYS 1 7.302 -26.651 8.310 5 HB2 LYS 1 HB2 LYS 1 7.750 -24.155 9.890 6 HB3 LYS 1 HB1 LYS 1 8.986 -25.406 9.976 7 HG2 LYS 1 HG2 LYS 1 9.497 -23.843 8.153 8 HG3 LYS 1 HG1 LYS 1 9.124 -25.436 7.502 9 HD2 LYS 1 HD2 LYS 1 7.983 -23.700 6.195 10 HD3 LYS 1 HD1 LYS 1 6.800 -24.691 7.042 11 HE2 LYS 1 HE2 LYS 1 6.238 -22.998 8.522 12 HE3 LYS 1 HE1 LYS 1 7.824 -22.233 8.412 13 HZ1 LYS 1 HZ1 LYS 1 5.489 -21.922 6.706 14 HZ2 LYS 1 HZ2 LYS 1 6.991 -21.955 5.913 15 HZ3 LYS 1 HZ3 LYS 1 6.689 -20.798 7.121 16 H PHE 2 HN PHE 2 8.187 -28.368 9.397 17 HA PHE 2 HA PHE 2 7.489 -28.696 12.249 18 HB2 PHE 2 HB2 PHE 2 5.961 -30.207 11.476 19 HB3 PHE 2 HB1 PHE 2 6.813 -30.446 9.949 20 HD1 PHE 2 HD1 PHE 2 7.027 -31.174 13.608 21 HD2 PHE 2 HD2 PHE 2 8.243 -32.299 9.644 22 HE1 PHE 2 HE1 PHE 2 8.083 -33.226 14.514 23 HE2 PHE 2 HE2 PHE 2 9.296 -34.352 10.551 24 HZ PHE 2 HZ PHE 2 9.216 -34.817 12.985 25 H ARG 3 HN ARG 3 9.760 -28.903 9.723 26 HA ARG 3 HA ARG 3 11.588 -30.774 10.114 27 HB2 ARG 3 HB2 ARG 3 11.846 -28.642 8.762 28 HB3 ARG 3 HB1 ARG 3 12.447 -27.885 10.237 29 HG2 ARG 3 HG2 ARG 3 14.091 -29.880 10.360 30 HG3 ARG 3 HG1 ARG 3 13.659 -30.162 8.672 31 HD2 ARG 3 HD2 ARG 3 14.204 -27.689 8.281 32 HD3 ARG 3 HD1 ARG 3 14.945 -27.708 9.878 33 HE ARG 3 HE ARG 3 16.160 -29.798 8.688 34 HH11 ARG 3 HH21 ARG 3 15.483 -26.566 7.653 35 HH12 ARG 3 HH22 ARG 3 16.882 -26.448 6.640 36 HH21 ARG 3 HH11 ARG 3 18.000 -29.651 7.362 37 HH22 ARG 3 HH12 ARG 3 18.308 -28.195 6.475 38 H ARG 4 HN ARG 4 11.508 -31.740 12.145 39 HA ARG 4 HA ARG 4 11.550 -31.028 14.659 40 HB2 ARG 4 HB2 ARG 4 12.346 -33.266 13.504 41 HB3 ARG 4 HB1 ARG 4 13.945 -32.648 13.922 42 HG2 ARG 4 HG2 ARG 4 12.909 -32.227 16.276 43 HG3 ARG 4 HG1 ARG 4 11.666 -33.365 15.754 44 HD2 ARG 4 HD2 ARG 4 14.565 -33.838 16.292 45 HD3 ARG 4 HD1 ARG 4 13.175 -34.848 16.676 46 HE ARG 4 HE ARG 4 13.217 -34.975 13.985 47 HH11 ARG 4 HH21 ARG 4 15.678 -35.277 16.398 48 HH12 ARG 4 HH22 ARG 4 16.648 -36.371 15.470 49 HH21 ARG 4 HH11 ARG 4 14.484 -36.408 12.760 50 HH22 ARG 4 HH12 ARG 4 15.972 -37.012 13.411 51 H GLN 5 HN GLN 5 12.445 -29.601 15.937 52 HA GLN 5 HA GLN 5 14.351 -28.627 17.040 53 HB2 GLN 5 HB2 GLN 5 15.539 -28.274 14.272 54 HB3 GLN 5 HB1 GLN 5 16.246 -27.756 15.791 55 HG2 GLN 5 HG2 GLN 5 15.523 -30.553 15.954 56 HG3 GLN 5 HG1 GLN 5 16.587 -30.268 14.577 57 HE21 GLN 5 HE21 GLN 5 18.767 -30.271 15.070 58 HE22 GLN 5 HE22 GLN 5 19.421 -29.953 16.605 59 H ARG 6 HN ARG 6 14.464 -26.453 17.505 60 HA ARG 6 HA ARG 6 12.568 -24.700 17.366 61 HB2 ARG 6 HB2 ARG 6 15.444 -24.061 16.729 62 HB3 ARG 6 HB1 ARG 6 14.229 -22.823 17.051 63 HG2 ARG 6 HG2 ARG 6 13.759 -23.854 19.245 64 HG3 ARG 6 HG1 ARG 6 14.985 -25.082 18.928 65 HD2 ARG 6 HD2 ARG 6 16.747 -23.538 19.058 66 HD3 ARG 6 HD1 ARG 6 15.687 -22.162 18.771 67 HE ARG 6 HE ARG 6 15.351 -22.062 21.054 68 HH11 ARG 6 HH21 ARG 6 16.345 -25.241 20.118 69 HH12 ARG 6 HH22 ARG 6 16.409 -25.848 21.738 70 HH21 ARG 6 HH11 ARG 6 15.432 -22.851 23.182 71 HH22 ARG 6 HH12 ARG 6 15.891 -24.495 23.473 72 HA PRO 7 HA PRO 7 12.090 -24.396 12.803 73 HB2 PRO 7 HB2 PRO 7 9.409 -24.729 12.686 74 HB3 PRO 7 HB1 PRO 7 10.524 -26.098 12.847 75 HG2 PRO 7 HG2 PRO 7 8.783 -24.832 14.876 76 HG3 PRO 7 HG1 PRO 7 9.299 -26.517 14.717 77 HD2 PRO 7 HD2 PRO 7 10.402 -24.599 16.472 78 HD3 PRO 7 HD1 PRO 7 11.100 -26.184 16.079 79 H ARG 8 HN ARG 8 12.065 -22.253 14.964 80 HA ARG 8 HA ARG 8 10.032 -20.416 13.902 81 HB2 ARG 8 HB2 ARG 8 11.724 -20.480 16.378 82 HB3 ARG 8 HB1 ARG 8 11.052 -18.948 15.817 83 HG2 ARG 8 HG2 ARG 8 8.792 -19.908 15.840 84 HG3 ARG 8 HG1 ARG 8 9.446 -21.463 16.355 85 HD2 ARG 8 HD2 ARG 8 8.502 -19.983 18.209 86 HD3 ARG 8 HD1 ARG 8 10.136 -20.590 18.460 87 HE ARG 8 HE ARG 8 10.054 -18.000 17.181 88 HH11 ARG 8 HH21 ARG 8 9.999 -19.759 20.160 89 HH12 ARG 8 HH22 ARG 8 10.618 -18.447 21.106 90 HH21 ARG 8 HH11 ARG 8 10.868 -16.276 18.415 91 HH22 ARG 8 HH12 ARG 8 11.110 -16.475 20.119 92 H LEU 9 HN LEU 9 11.201 -20.264 11.836 93 HA LEU 9 HA LEU 9 13.723 -18.771 11.929 94 HB2 LEU 9 HB2 LEU 9 12.345 -20.479 9.963 95 HB3 LEU 9 HB1 LEU 9 13.138 -19.060 9.278 96 HG LEU 9 HG LEU 9 15.245 -19.671 10.347 97 HD11 LEU 9 HD11 LEU 9 14.938 -20.753 12.334 98 HD12 LEU 9 HD12 LEU 9 15.020 -22.200 11.331 99 HD13 LEU 9 HD13 LEU 9 13.453 -21.535 11.792 100 HD21 LEU 9 HD21 LEU 9 14.688 -22.338 9.324 101 HD22 LEU 9 HD22 LEU 9 15.710 -21.074 8.639 102 HD23 LEU 9 HD23 LEU 9 13.982 -21.098 8.288 103 H SER 10 HN SER 10 13.990 -16.916 10.530 104 HA SER 10 HA SER 10 13.094 -15.102 9.218 105 HB2 SER 10 HB2 SER 10 10.681 -15.167 11.037 106 HB3 SER 10 HB1 SER 10 10.925 -14.175 9.607 107 HG SER 10 HG SER 10 11.235 -16.363 8.553 108 H HIS 11 HN HIS 11 14.905 -14.145 10.165 109 HA HIS 11 HA HIS 11 14.470 -12.797 12.756 110 HB2 HIS 11 HB2 HIS 11 16.631 -14.291 11.799 111 HB3 HIS 11 HB1 HIS 11 17.166 -12.612 11.706 112 HD2 HIS 11 HD2 HIS 11 16.239 -15.268 14.429 113 HE1 HIS 11 HE1 HIS 11 17.415 -11.736 16.419 114 HE2 HIS 11 HE2 HIS 11 16.815 -14.183 16.733 115 H LYS 12 HN LYS 12 14.016 -12.194 9.648 116 HA LYS 12 HA LYS 12 13.334 -10.069 8.832 117 HB2 LYS 12 HB2 LYS 12 14.149 -8.041 9.546 118 HB3 LYS 12 HB1 LYS 12 14.280 -8.984 11.020 119 HG2 LYS 12 HG2 LYS 12 16.717 -9.523 10.017 120 HG3 LYS 12 HG1 LYS 12 16.428 -8.006 9.172 121 HD2 LYS 12 HD2 LYS 12 15.682 -7.200 11.596 122 HD3 LYS 12 HD1 LYS 12 16.756 -8.505 12.100 123 HE2 LYS 12 HE2 LYS 12 18.494 -7.501 10.522 124 HE3 LYS 12 HE1 LYS 12 17.437 -6.094 10.407 125 HZ1 LYS 12 HZ1 LYS 12 19.249 -6.073 12.176 126 HZ2 LYS 12 HZ2 LYS 12 18.275 -7.178 13.023 127 HZ3 LYS 12 HZ3 LYS 12 17.685 -5.628 12.656 128 H GLY 13 HN GLY 13 14.077 -9.035 6.940 129 HA2 GLY 13 HA2 GLY 13 16.173 -8.555 5.590 130 HA3 GLY 13 HA1 GLY 13 16.518 -10.267 5.808 131 HA PRO 14 HA PRO 14 12.387 -9.789 3.100 132 HB2 PRO 14 HB2 PRO 14 13.272 -7.230 1.836 133 HB3 PRO 14 HB1 PRO 14 11.635 -7.780 2.244 134 HG2 PRO 14 HG2 PRO 14 12.897 -5.948 3.709 135 HG3 PRO 14 HG1 PRO 14 11.827 -7.155 4.443 136 HD2 PRO 14 HD2 PRO 14 14.804 -7.003 4.493 137 HD3 PRO 14 HD1 PRO 14 13.687 -7.688 5.694 138 H MET 15 HN MET 15 13.058 -11.437 1.816 139 HA MET 15 HA MET 15 15.336 -11.058 0.017 140 HB2 MET 15 HB2 MET 15 14.768 -13.577 -0.427 141 HB3 MET 15 HB1 MET 15 15.568 -13.107 1.074 142 HG2 MET 15 HG2 MET 15 13.639 -13.381 2.348 143 HG3 MET 15 HG1 MET 15 12.570 -13.137 0.967 144 HE1 MET 15 HE1 MET 15 12.230 -16.832 2.560 145 HE2 MET 15 HE2 MET 15 11.474 -15.243 2.469 146 HE3 MET 15 HE3 MET 15 12.951 -15.455 3.405 147 HA PRO 16 HA PRO 16 12.039 -10.480 -3.088 148 HB2 PRO 16 HB2 PRO 16 13.499 -9.195 -4.966 149 HB3 PRO 16 HB1 PRO 16 12.922 -8.381 -3.500 150 HG2 PRO 16 HG2 PRO 16 15.630 -9.398 -4.157 151 HG3 PRO 16 HG1 PRO 16 15.152 -7.960 -3.240 152 HD2 PRO 16 HD2 PRO 16 15.986 -10.376 -2.114 153 HD3 PRO 16 HD1 PRO 16 15.077 -9.110 -1.262 154 H PHE 17 HN PHE 17 15.313 -11.635 -3.823 155 HA PHE 17 HA PHE 17 16.086 -13.322 -5.172 156 HB2 PHE 17 HB2 PHE 17 14.962 -15.180 -4.647 157 HB3 PHE 17 HB1 PHE 17 13.549 -14.234 -4.186 158 HD1 PHE 17 HD1 PHE 17 15.320 -15.663 -7.151 159 HD2 PHE 17 HD2 PHE 17 11.605 -14.250 -5.522 160 HE1 PHE 17 HE1 PHE 17 14.129 -16.458 -9.176 161 HE2 PHE 17 HE2 PHE 17 10.414 -15.045 -7.546 162 HZ PHE 17 HZ PHE 17 11.676 -16.149 -9.373 Start of MODEL 37 1 H1 LYS 1 HT1 LYS 1 2.068 -1.384 -16.090 2 H2 LYS 1 HT2 LYS 1 0.637 -1.853 -15.301 3 H3 LYS 1 HT3 LYS 1 2.148 -2.208 -14.610 4 HA LYS 1 HA LYS 1 0.980 0.494 -14.991 5 HB2 LYS 1 HB2 LYS 1 0.177 -1.141 -13.110 6 HB3 LYS 1 HB1 LYS 1 1.739 -0.781 -12.375 7 HG2 LYS 1 HG2 LYS 1 0.452 0.911 -11.447 8 HG3 LYS 1 HG1 LYS 1 1.034 1.722 -12.901 9 HD2 LYS 1 HD2 LYS 1 -1.132 0.619 -13.972 10 HD3 LYS 1 HD1 LYS 1 -1.689 0.638 -12.298 11 HE2 LYS 1 HE2 LYS 1 -1.165 3.063 -12.173 12 HE3 LYS 1 HE1 LYS 1 -0.684 3.030 -13.870 13 HZ1 LYS 1 HZ1 LYS 1 -2.908 3.742 -13.833 14 HZ2 LYS 1 HZ2 LYS 1 -3.372 2.537 -12.729 15 HZ3 LYS 1 HZ3 LYS 1 -2.968 2.120 -14.325 16 H PHE 2 HN PHE 2 3.640 -0.929 -15.734 17 HA PHE 2 HA PHE 2 5.866 -0.373 -15.800 18 HB2 PHE 2 HB2 PHE 2 4.832 1.861 -16.379 19 HB3 PHE 2 HB1 PHE 2 5.009 2.298 -14.679 20 HD1 PHE 2 HD2 PHE 2 7.318 2.237 -13.626 21 HD2 PHE 2 HD1 PHE 2 6.685 1.939 -17.864 22 HE1 PHE 2 HE2 PHE 2 9.694 2.829 -14.023 23 HE2 PHE 2 HE1 PHE 2 9.061 2.531 -18.260 24 HZ PHE 2 HZ PHE 2 10.564 2.976 -16.340 25 H ARG 3 HN ARG 3 7.398 -1.080 -14.473 26 HA ARG 3 HA ARG 3 6.957 -0.976 -11.586 27 HB2 ARG 3 HB2 ARG 3 8.576 -2.615 -13.445 28 HB3 ARG 3 HB1 ARG 3 9.303 -2.300 -11.870 29 HG2 ARG 3 HG2 ARG 3 7.902 -4.374 -11.899 30 HG3 ARG 3 HG1 ARG 3 7.338 -3.177 -10.732 31 HD2 ARG 3 HD2 ARG 3 5.426 -2.729 -11.910 32 HD3 ARG 3 HD1 ARG 3 6.206 -2.972 -13.469 33 HE ARG 3 HE ARG 3 5.554 -5.199 -13.386 34 HH11 ARG 3 HH21 ARG 3 5.344 -3.728 -10.261 35 HH12 ARG 3 HH22 ARG 3 4.534 -5.073 -9.530 36 HH21 ARG 3 HH11 ARG 3 4.487 -6.964 -12.436 37 HH22 ARG 3 HH12 ARG 3 4.050 -6.905 -10.761 38 H ARG 4 HN ARG 4 7.679 0.752 -10.515 39 HA ARG 4 HA ARG 4 9.985 2.241 -11.556 40 HB2 ARG 4 HB2 ARG 4 8.180 3.680 -11.037 41 HB3 ARG 4 HB1 ARG 4 7.864 2.863 -9.504 42 HG2 ARG 4 HG2 ARG 4 9.648 3.879 -8.433 43 HG3 ARG 4 HG1 ARG 4 10.566 4.078 -9.926 44 HD2 ARG 4 HD2 ARG 4 9.461 6.017 -10.515 45 HD3 ARG 4 HD1 ARG 4 7.985 5.561 -9.669 46 HE ARG 4 HE ARG 4 9.662 5.928 -7.611 47 HH11 ARG 4 HH21 ARG 4 9.089 7.773 -10.484 48 HH12 ARG 4 HH22 ARG 4 9.468 9.293 -9.747 49 HH21 ARG 4 HH11 ARG 4 10.158 7.919 -6.640 50 HH22 ARG 4 HH12 ARG 4 10.073 9.377 -7.572 51 H GLN 5 HN GLN 5 8.949 0.297 -8.871 52 HA GLN 5 HA GLN 5 10.516 -1.080 -7.660 53 HB2 GLN 5 HB2 GLN 5 12.284 1.381 -7.556 54 HB3 GLN 5 HB1 GLN 5 12.601 -0.163 -6.787 55 HG2 GLN 5 HG2 GLN 5 11.993 -0.530 -9.605 56 HG3 GLN 5 HG1 GLN 5 13.364 0.555 -9.379 57 HE21 GLN 5 HE21 GLN 5 14.703 -0.455 -7.212 58 HE22 GLN 5 HE22 GLN 5 15.166 -2.066 -7.482 59 H ARG 6 HN ARG 6 8.198 0.391 -7.064 60 HA ARG 6 HA ARG 6 7.776 2.126 -5.202 61 HB2 ARG 6 HB2 ARG 6 6.816 -0.721 -5.116 62 HB3 ARG 6 HB1 ARG 6 6.233 0.494 -3.977 63 HG2 ARG 6 HG2 ARG 6 6.244 1.261 -6.853 64 HG3 ARG 6 HG1 ARG 6 5.047 0.064 -6.357 65 HD2 ARG 6 HD2 ARG 6 4.201 1.560 -4.632 66 HD3 ARG 6 HD1 ARG 6 5.465 2.734 -4.986 67 HE ARG 6 HE ARG 6 3.801 2.082 -7.265 68 HH11 ARG 6 HH21 ARG 6 4.235 4.046 -4.449 69 HH12 ARG 6 HH22 ARG 6 3.248 5.343 -5.033 70 HH21 ARG 6 HH11 ARG 6 2.506 3.780 -8.037 71 HH22 ARG 6 HH12 ARG 6 2.270 5.193 -7.065 72 HA PRO 7 HA PRO 7 10.486 1.426 -1.717 73 HB2 PRO 7 HB2 PRO 7 9.176 2.847 0.216 74 HB3 PRO 7 HB1 PRO 7 10.108 3.609 -1.086 75 HG2 PRO 7 HG2 PRO 7 7.168 3.231 -0.834 76 HG3 PRO 7 HG1 PRO 7 8.081 4.616 -1.457 77 HD2 PRO 7 HD2 PRO 7 6.870 2.775 -3.086 78 HD3 PRO 7 HD1 PRO 7 8.322 3.688 -3.557 79 H ARG 8 HN ARG 8 7.286 0.339 -1.883 80 HA ARG 8 HA ARG 8 6.258 -0.638 0.299 81 HB2 ARG 8 HB2 ARG 8 6.888 -2.090 -2.231 82 HB3 ARG 8 HB1 ARG 8 6.185 -2.991 -0.888 83 HG2 ARG 8 HG2 ARG 8 4.287 -1.487 -0.792 84 HG3 ARG 8 HG1 ARG 8 5.019 -0.421 -1.991 85 HD2 ARG 8 HD2 ARG 8 3.354 -1.822 -3.085 86 HD3 ARG 8 HD1 ARG 8 4.959 -2.289 -3.639 87 HE ARG 8 HE ARG 8 4.296 -3.892 -1.427 88 HH11 ARG 8 HH21 ARG 8 3.309 -3.276 -4.685 89 HH12 ARG 8 HH22 ARG 8 2.726 -4.884 -4.959 90 HH21 ARG 8 HH11 ARG 8 3.533 -6.003 -1.778 91 HH22 ARG 8 HH12 ARG 8 2.854 -6.428 -3.313 92 H LEU 9 HN LEU 9 9.270 -1.970 -0.993 93 HA LEU 9 HA LEU 9 9.983 -4.086 0.381 94 HB2 LEU 9 HB2 LEU 9 11.401 -1.911 -0.691 95 HB3 LEU 9 HB1 LEU 9 12.072 -2.178 0.918 96 HG LEU 9 HG LEU 9 11.700 -4.318 -1.201 97 HD11 LEU 9 HD11 LEU 9 13.687 -3.622 -1.996 98 HD12 LEU 9 HD12 LEU 9 14.408 -3.999 -0.432 99 HD13 LEU 9 HD13 LEU 9 13.785 -2.380 -0.748 100 HD21 LEU 9 HD21 LEU 9 13.494 -5.125 0.817 101 HD22 LEU 9 HD22 LEU 9 11.867 -5.745 0.540 102 HD23 LEU 9 HD23 LEU 9 12.123 -4.412 1.665 103 H SER 10 HN SER 10 10.622 -0.944 1.897 104 HA SER 10 HA SER 10 9.856 -0.302 4.088 105 HB2 SER 10 HB2 SER 10 8.788 -2.554 4.501 106 HB3 SER 10 HB1 SER 10 10.386 -3.143 4.970 107 HG SER 10 HG SER 10 9.875 -0.796 6.161 108 H HIS 11 HN HIS 11 11.343 -1.449 6.332 109 HA HIS 11 HA HIS 11 13.971 -0.336 5.643 110 HB2 HIS 11 HB2 HIS 11 12.847 0.625 7.593 111 HB3 HIS 11 HB1 HIS 11 12.728 -0.973 8.329 112 HD2 HIS 11 HD2 HIS 11 16.001 0.571 6.674 113 HE1 HIS 11 HE1 HIS 11 16.811 -0.393 10.704 114 HE2 HIS 11 HE2 HIS 11 17.825 0.464 8.540 115 H LYS 12 HN LYS 12 14.096 -2.502 4.411 116 HA LYS 12 HA LYS 12 15.769 -4.192 4.306 117 HB2 LYS 12 HB2 LYS 12 16.393 -3.706 6.746 118 HB3 LYS 12 HB1 LYS 12 15.191 -4.934 7.166 119 HG2 LYS 12 HG2 LYS 12 16.445 -6.370 5.365 120 HG3 LYS 12 HG1 LYS 12 17.769 -5.244 5.658 121 HD2 LYS 12 HD2 LYS 12 16.361 -6.944 7.737 122 HD3 LYS 12 HD1 LYS 12 18.009 -7.162 7.145 123 HE2 LYS 12 HE2 LYS 12 16.925 -4.853 8.774 124 HE3 LYS 12 HE1 LYS 12 18.195 -5.991 9.228 125 HZ1 LYS 12 HZ1 LYS 12 19.055 -3.828 8.477 126 HZ2 LYS 12 HZ2 LYS 12 18.365 -4.096 6.948 127 HZ3 LYS 12 HZ3 LYS 12 19.600 -5.114 7.515 128 H GLY 13 HN GLY 13 15.324 -6.236 3.586 129 HA2 GLY 13 HA2 GLY 13 13.624 -8.155 4.420 130 HA3 GLY 13 HA1 GLY 13 12.532 -7.032 3.618 131 HA PRO 14 HA PRO 14 15.717 -8.664 0.277 132 HB2 PRO 14 HB2 PRO 14 16.481 -11.238 1.519 133 HB3 PRO 14 HB1 PRO 14 17.497 -10.030 0.711 134 HG2 PRO 14 HG2 PRO 14 17.544 -10.397 3.365 135 HG3 PRO 14 HG1 PRO 14 17.799 -8.810 2.620 136 HD2 PRO 14 HD2 PRO 14 15.368 -9.868 4.012 137 HD3 PRO 14 HD1 PRO 14 16.029 -8.218 3.989 138 H MET 15 HN MET 15 13.077 -9.816 1.804 139 HA MET 15 HA MET 15 12.173 -12.180 1.137 140 HB2 MET 15 HB2 MET 15 10.920 -9.530 0.984 141 HB3 MET 15 HB1 MET 15 10.104 -10.779 0.040 142 HG2 MET 15 HG2 MET 15 10.926 -11.153 2.929 143 HG3 MET 15 HG1 MET 15 9.325 -10.596 2.441 144 HE1 MET 15 HE1 MET 15 8.629 -12.715 3.996 145 HE2 MET 15 HE2 MET 15 10.313 -13.216 4.136 146 HE3 MET 15 HE3 MET 15 9.094 -14.383 3.632 147 HA PRO 16 HA PRO 16 11.375 -11.443 -3.590 148 HB2 PRO 16 HB2 PRO 16 12.844 -9.304 -4.634 149 HB3 PRO 16 HB1 PRO 16 11.107 -9.288 -4.283 150 HG2 PRO 16 HG2 PRO 16 13.371 -8.223 -2.688 151 HG3 PRO 16 HG1 PRO 16 11.728 -7.591 -2.887 152 HD2 PRO 16 HD2 PRO 16 12.484 -8.874 -0.636 153 HD3 PRO 16 HD1 PRO 16 10.836 -9.016 -1.285 154 H PHE 17 HN PHE 17 14.502 -9.810 -3.212 155 HA PHE 17 HA PHE 17 16.450 -10.449 -4.477 156 HB2 PHE 17 HB2 PHE 17 16.813 -10.429 -2.047 157 HB3 PHE 17 HB1 PHE 17 16.313 -12.119 -1.958 158 HD1 PHE 17 HD1 PHE 17 18.754 -9.882 -3.715 159 HD2 PHE 17 HD2 PHE 17 17.912 -13.816 -2.207 160 HE1 PHE 17 HE1 PHE 17 21.062 -10.593 -4.280 161 HE2 PHE 17 HE2 PHE 17 20.219 -14.526 -2.771 162 HZ PHE 17 HZ PHE 17 21.794 -12.915 -3.808 Start of MODEL 38 1 H1 LYS 1 HT1 LYS 1 16.498 1.184 -16.917 2 H2 LYS 1 HT2 LYS 1 16.688 1.644 -18.541 3 H3 LYS 1 HT3 LYS 1 15.155 1.707 -17.811 4 HA LYS 1 HA LYS 1 16.733 3.827 -18.088 5 HB2 LYS 1 HB2 LYS 1 14.876 3.260 -15.756 6 HB3 LYS 1 HB1 LYS 1 15.343 4.859 -16.337 7 HG2 LYS 1 HG2 LYS 1 14.433 3.450 -18.607 8 HG3 LYS 1 HG1 LYS 1 13.267 3.111 -17.328 9 HD2 LYS 1 HD2 LYS 1 13.122 5.563 -16.866 10 HD3 LYS 1 HD1 LYS 1 14.187 5.851 -18.243 11 HE2 LYS 1 HE2 LYS 1 11.499 4.450 -18.367 12 HE3 LYS 1 HE1 LYS 1 11.812 6.109 -18.882 13 HZ1 LYS 1 HZ1 LYS 1 13.695 4.389 -20.070 14 HZ2 LYS 1 HZ2 LYS 1 12.524 5.365 -20.822 15 HZ3 LYS 1 HZ3 LYS 1 12.141 3.776 -20.359 16 H PHE 2 HN PHE 2 18.859 2.560 -17.550 17 HA PHE 2 HA PHE 2 20.733 2.359 -16.233 18 HB2 PHE 2 HB2 PHE 2 20.934 4.664 -16.073 19 HB3 PHE 2 HB1 PHE 2 19.396 4.843 -15.228 20 HD1 PHE 2 HD2 PHE 2 22.395 2.677 -14.606 21 HD2 PHE 2 HD1 PHE 2 19.776 5.731 -13.097 22 HE1 PHE 2 HE2 PHE 2 23.578 2.616 -12.428 23 HE2 PHE 2 HE1 PHE 2 20.960 5.668 -10.919 24 HZ PHE 2 HZ PHE 2 22.861 4.112 -10.584 25 H ARG 3 HN ARG 3 20.319 0.353 -15.321 26 HA ARG 3 HA ARG 3 18.665 -0.607 -13.491 27 HB2 ARG 3 HB2 ARG 3 20.777 -1.706 -14.395 28 HB3 ARG 3 HB1 ARG 3 21.626 -0.955 -13.043 29 HG2 ARG 3 HG2 ARG 3 21.048 -2.924 -12.010 30 HG3 ARG 3 HG1 ARG 3 19.562 -2.028 -11.693 31 HD2 ARG 3 HD2 ARG 3 18.794 -2.957 -14.005 32 HD3 ARG 3 HD1 ARG 3 20.085 -4.134 -13.778 33 HE ARG 3 HE ARG 3 18.769 -5.172 -12.177 34 HH11 ARG 3 HH21 ARG 3 17.685 -1.937 -12.752 35 HH12 ARG 3 HH22 ARG 3 16.269 -2.088 -11.767 36 HH21 ARG 3 HH11 ARG 3 16.912 -5.379 -10.885 37 HH22 ARG 3 HH12 ARG 3 15.831 -4.037 -10.709 38 H ARG 4 HN ARG 4 17.768 0.908 -12.079 39 HA ARG 4 HA ARG 4 19.533 2.180 -10.110 40 HB2 ARG 4 HB2 ARG 4 17.730 3.492 -11.284 41 HB3 ARG 4 HB1 ARG 4 16.543 2.504 -10.431 42 HG2 ARG 4 HG2 ARG 4 18.316 3.326 -8.433 43 HG3 ARG 4 HG1 ARG 4 18.110 4.754 -9.449 44 HD2 ARG 4 HD2 ARG 4 15.909 3.116 -8.165 45 HD3 ARG 4 HD1 ARG 4 16.383 4.759 -7.740 46 HE ARG 4 HE ARG 4 15.634 4.526 -10.505 47 HH11 ARG 4 HH21 ARG 4 14.480 4.811 -7.255 48 HH12 ARG 4 HH22 ARG 4 12.985 5.562 -7.705 49 HH21 ARG 4 HH11 ARG 4 13.676 5.511 -11.103 50 HH22 ARG 4 HH12 ARG 4 12.531 5.959 -9.883 51 H GLN 5 HN GLN 5 16.295 0.796 -9.829 52 HA GLN 5 HA GLN 5 16.100 -1.399 -8.599 53 HB2 GLN 5 HB2 GLN 5 17.714 0.214 -6.615 54 HB3 GLN 5 HB1 GLN 5 16.645 -1.075 -6.092 55 HG2 GLN 5 HG2 GLN 5 17.978 -2.722 -6.904 56 HG3 GLN 5 HG1 GLN 5 18.406 -1.804 -8.347 57 HE21 GLN 5 HE21 GLN 5 18.884 -1.168 -4.818 58 HE22 GLN 5 HE22 GLN 5 20.553 -0.894 -4.953 59 H ARG 6 HN ARG 6 14.022 -0.751 -9.117 60 HA ARG 6 HA ARG 6 12.357 1.149 -8.581 61 HB2 ARG 6 HB2 ARG 6 11.870 -1.742 -7.903 62 HB3 ARG 6 HB1 ARG 6 10.587 -0.532 -7.890 63 HG2 ARG 6 HG2 ARG 6 12.259 -0.440 -10.306 64 HG3 ARG 6 HG1 ARG 6 11.382 -1.959 -10.110 65 HD2 ARG 6 HD2 ARG 6 9.277 -0.849 -10.019 66 HD3 ARG 6 HD1 ARG 6 10.033 0.726 -9.795 67 HE ARG 6 HE ARG 6 10.367 0.842 -12.097 68 HH11 ARG 6 HH21 ARG 6 9.517 -2.361 -11.101 69 HH12 ARG 6 HH22 ARG 6 9.302 -2.954 -12.714 70 HH21 ARG 6 HH11 ARG 6 10.082 0.072 -14.215 71 HH22 ARG 6 HH12 ARG 6 9.621 -1.576 -14.477 72 HA PRO 7 HA PRO 7 12.378 2.252 -4.263 73 HB2 PRO 7 HB2 PRO 7 9.859 3.316 -4.005 74 HB3 PRO 7 HB1 PRO 7 11.216 4.166 -4.766 75 HG2 PRO 7 HG2 PRO 7 8.942 2.724 -6.022 76 HG3 PRO 7 HG1 PRO 7 9.752 4.217 -6.524 77 HD2 PRO 7 HD2 PRO 7 10.225 1.795 -7.711 78 HD3 PRO 7 HD1 PRO 7 11.440 3.090 -7.629 79 H ARG 8 HN ARG 8 9.197 0.956 -5.215 80 HA ARG 8 HA ARG 8 7.974 0.025 -3.112 81 HB2 ARG 8 HB2 ARG 8 7.881 -2.319 -4.431 82 HB3 ARG 8 HB1 ARG 8 6.991 -0.884 -4.941 83 HG2 ARG 8 HG2 ARG 8 8.656 -0.304 -6.553 84 HG3 ARG 8 HG1 ARG 8 9.804 -1.464 -5.886 85 HD2 ARG 8 HD2 ARG 8 7.278 -2.712 -6.662 86 HD3 ARG 8 HD1 ARG 8 8.084 -1.926 -8.016 87 HE ARG 8 HE ARG 8 9.873 -3.544 -6.443 88 HH11 ARG 8 HH21 ARG 8 7.481 -3.518 -8.943 89 HH12 ARG 8 HH22 ARG 8 8.071 -4.952 -9.713 90 HH21 ARG 8 HH11 ARG 8 10.654 -5.425 -7.449 91 HH22 ARG 8 HH12 ARG 8 9.868 -6.032 -8.868 92 H LEU 9 HN LEU 9 10.963 -1.472 -4.261 93 HA LEU 9 HA LEU 9 11.428 -3.709 -2.977 94 HB2 LEU 9 HB2 LEU 9 13.069 -1.611 -3.816 95 HB3 LEU 9 HB1 LEU 9 13.563 -1.934 -2.154 96 HG LEU 9 HG LEU 9 13.663 -4.388 -2.754 97 HD11 LEU 9 HD11 LEU 9 14.014 -3.947 -5.590 98 HD12 LEU 9 HD12 LEU 9 12.395 -3.453 -5.097 99 HD13 LEU 9 HD13 LEU 9 12.953 -5.093 -4.771 100 HD21 LEU 9 HD21 LEU 9 15.832 -4.204 -3.843 101 HD22 LEU 9 HD22 LEU 9 15.665 -2.876 -2.696 102 HD23 LEU 9 HD23 LEU 9 15.444 -2.585 -4.421 103 H SER 10 HN SER 10 11.446 -0.606 -1.287 104 HA SER 10 HA SER 10 10.426 -0.304 0.869 105 HB2 SER 10 HB2 SER 10 10.004 -2.779 1.144 106 HB3 SER 10 HB1 SER 10 11.676 -2.928 1.697 107 HG SER 10 HG SER 10 11.055 -1.175 3.209 108 H HIS 11 HN HIS 11 13.374 -2.244 1.332 109 HA HIS 11 HA HIS 11 14.944 0.181 1.769 110 HB2 HIS 11 HB2 HIS 11 13.803 -0.579 3.964 111 HB3 HIS 11 HB1 HIS 11 14.940 -1.927 3.918 112 HD2 HIS 11 HD2 HIS 11 14.977 1.176 5.759 113 HE1 HIS 11 HE1 HIS 11 18.896 1.078 4.191 114 HE2 HIS 11 HE2 HIS 11 17.387 2.166 5.921 115 H LYS 12 HN LYS 12 15.010 -3.335 2.247 116 HA LYS 12 HA LYS 12 16.387 -4.524 0.445 117 HB2 LYS 12 HB2 LYS 12 18.850 -4.243 0.779 118 HB3 LYS 12 HB1 LYS 12 18.089 -2.821 0.087 119 HG2 LYS 12 HG2 LYS 12 18.951 -1.608 1.798 120 HG3 LYS 12 HG1 LYS 12 17.940 -2.530 2.912 121 HD2 LYS 12 HD2 LYS 12 19.699 -4.289 3.003 122 HD3 LYS 12 HD1 LYS 12 20.721 -3.283 1.975 123 HE2 LYS 12 HE2 LYS 12 19.829 -1.600 4.059 124 HE3 LYS 12 HE1 LYS 12 20.306 -3.114 4.829 125 HZ1 LYS 12 HZ1 LYS 12 21.968 -1.108 3.899 126 HZ2 LYS 12 HZ2 LYS 12 22.169 -2.409 2.824 127 HZ3 LYS 12 HZ3 LYS 12 22.425 -2.632 4.488 128 H GLY 13 HN GLY 13 16.605 -6.547 1.102 129 HA2 GLY 13 HA2 GLY 13 17.969 -7.871 2.864 130 HA3 GLY 13 HA1 GLY 13 16.895 -7.048 3.991 131 HA PRO 14 HA PRO 14 13.447 -9.736 3.492 132 HB2 PRO 14 HB2 PRO 14 12.086 -7.962 1.513 133 HB3 PRO 14 HB1 PRO 14 11.471 -8.636 3.034 134 HG2 PRO 14 HG2 PRO 14 12.187 -6.077 2.824 135 HG3 PRO 14 HG1 PRO 14 12.451 -7.005 4.311 136 HD2 PRO 14 HD2 PRO 14 14.436 -6.118 2.271 137 HD3 PRO 14 HD1 PRO 14 14.651 -6.397 4.013 138 H MET 15 HN MET 15 13.733 -11.598 2.442 139 HA MET 15 HA MET 15 14.982 -12.381 0.275 140 HB2 MET 15 HB2 MET 15 12.160 -13.370 0.547 141 HB3 MET 15 HB1 MET 15 13.613 -14.271 0.115 142 HG2 MET 15 HG2 MET 15 12.882 -13.148 2.830 143 HG3 MET 15 HG1 MET 15 13.099 -14.842 2.391 144 HE1 MET 15 HE1 MET 15 16.321 -15.374 3.913 145 HE2 MET 15 HE2 MET 15 15.313 -16.103 2.667 146 HE3 MET 15 HE3 MET 15 14.566 -15.450 4.123 147 HA PRO 16 HA PRO 16 12.704 -9.903 -2.844 148 HB2 PRO 16 HB2 PRO 16 14.835 -9.096 -4.303 149 HB3 PRO 16 HB1 PRO 16 14.380 -8.310 -2.780 150 HG2 PRO 16 HG2 PRO 16 16.589 -10.195 -3.346 151 HG3 PRO 16 HG1 PRO 16 16.504 -8.864 -2.181 152 HD2 PRO 16 HD2 PRO 16 16.156 -11.606 -1.602 153 HD3 PRO 16 HD1 PRO 16 15.766 -10.250 -0.525 154 H PHE 17 HN PHE 17 15.082 -12.440 -3.215 155 HA PHE 17 HA PHE 17 15.302 -14.153 -4.725 156 HB2 PHE 17 HB2 PHE 17 13.306 -15.135 -4.949 157 HB3 PHE 17 HB1 PHE 17 12.491 -13.620 -4.572 158 HD1 PHE 17 HD1 PHE 17 14.159 -15.458 -7.372 159 HD2 PHE 17 HD2 PHE 17 11.298 -12.462 -6.238 160 HE1 PHE 17 HE1 PHE 17 13.429 -15.261 -9.733 161 HE2 PHE 17 HE2 PHE 17 10.567 -12.265 -8.599 162 HZ PHE 17 HZ PHE 17 11.633 -13.665 -10.347 Start of MODEL 39 1 H1 LYS 1 HT1 LYS 1 1.874 -9.025 19.410 2 H2 LYS 1 HT2 LYS 1 1.680 -10.058 18.075 3 H3 LYS 1 HT3 LYS 1 0.481 -8.912 18.448 4 HA LYS 1 HA LYS 1 2.964 -7.608 18.134 5 HB2 LYS 1 HB2 LYS 1 3.227 -8.090 15.692 6 HB3 LYS 1 HB1 LYS 1 3.589 -9.482 16.711 7 HG2 LYS 1 HG2 LYS 1 0.785 -9.498 16.145 8 HG3 LYS 1 HG1 LYS 1 1.655 -9.298 14.624 9 HD2 LYS 1 HD2 LYS 1 3.030 -11.260 15.110 10 HD3 LYS 1 HD1 LYS 1 2.258 -11.437 16.686 11 HE2 LYS 1 HE2 LYS 1 0.750 -11.527 14.061 12 HE3 LYS 1 HE1 LYS 1 1.321 -12.962 14.912 13 HZ1 LYS 1 HZ1 LYS 1 0.069 -11.650 16.872 14 HZ2 LYS 1 HZ2 LYS 1 -0.671 -12.834 15.904 15 HZ3 LYS 1 HZ3 LYS 1 -0.878 -11.186 15.543 16 H PHE 2 HN PHE 2 2.645 -5.800 16.610 17 HA PHE 2 HA PHE 2 -0.156 -5.286 15.878 18 HB2 PHE 2 HB2 PHE 2 -0.222 -4.112 17.870 19 HB3 PHE 2 HB1 PHE 2 1.499 -3.731 17.825 20 HD1 PHE 2 HD1 PHE 2 -1.821 -2.875 16.418 21 HD2 PHE 2 HD2 PHE 2 2.331 -1.799 16.649 22 HE1 PHE 2 HE1 PHE 2 -2.331 -0.682 15.378 23 HE2 PHE 2 HE2 PHE 2 1.820 0.394 15.611 24 HZ PHE 2 HZ PHE 2 -0.511 0.953 14.975 25 H ARG 3 HN ARG 3 0.018 -5.055 13.742 26 HA ARG 3 HA ARG 3 2.005 -4.579 12.059 27 HB2 ARG 3 HB2 ARG 3 -0.540 -4.646 11.602 28 HB3 ARG 3 HB1 ARG 3 -0.451 -2.887 11.703 29 HG2 ARG 3 HG2 ARG 3 1.621 -3.253 10.071 30 HG3 ARG 3 HG1 ARG 3 0.748 -4.733 9.679 31 HD2 ARG 3 HD2 ARG 3 -1.324 -3.143 9.475 32 HD3 ARG 3 HD1 ARG 3 -0.111 -1.878 9.303 33 HE ARG 3 HE ARG 3 0.472 -2.767 7.217 34 HH11 ARG 3 HH21 ARG 3 -1.688 -4.834 8.962 35 HH12 ARG 3 HH22 ARG 3 -1.986 -5.885 7.619 36 HH21 ARG 3 HH11 ARG 3 0.092 -4.148 5.454 37 HH22 ARG 3 HH12 ARG 3 -0.979 -5.497 5.632 38 H ARG 4 HN ARG 4 3.686 -3.389 13.027 39 HA ARG 4 HA ARG 4 4.006 -1.094 14.237 40 HB2 ARG 4 HB2 ARG 4 5.788 -0.533 12.315 41 HB3 ARG 4 HB1 ARG 4 6.032 -1.819 13.498 42 HG2 ARG 4 HG2 ARG 4 5.280 -3.497 11.971 43 HG3 ARG 4 HG1 ARG 4 4.654 -2.292 10.846 44 HD2 ARG 4 HD2 ARG 4 6.776 -3.130 10.000 45 HD3 ARG 4 HD1 ARG 4 6.982 -1.457 10.509 46 HE ARG 4 HE ARG 4 7.622 -3.374 12.574 47 HH11 ARG 4 HH21 ARG 4 8.732 -1.637 9.795 48 HH12 ARG 4 HH22 ARG 4 10.403 -1.715 10.242 49 HH21 ARG 4 HH11 ARG 4 9.812 -3.481 13.167 50 HH22 ARG 4 HH12 ARG 4 11.015 -2.759 12.151 51 H GLN 5 HN GLN 5 2.947 -1.271 10.888 52 HA GLN 5 HA GLN 5 1.156 0.434 10.341 53 HB2 GLN 5 HB2 GLN 5 3.440 2.230 11.181 54 HB3 GLN 5 HB1 GLN 5 2.243 2.764 10.015 55 HG2 GLN 5 HG2 GLN 5 1.069 1.513 12.408 56 HG3 GLN 5 HG1 GLN 5 1.948 3.007 12.729 57 HE21 GLN 5 HE21 GLN 5 -0.406 1.756 10.285 58 HE22 GLN 5 HE22 GLN 5 -1.296 3.199 10.202 59 H ARG 6 HN ARG 6 1.471 1.952 8.340 60 HA ARG 6 HA ARG 6 1.843 0.742 6.091 61 HB2 ARG 6 HB2 ARG 6 3.088 2.855 5.190 62 HB3 ARG 6 HB1 ARG 6 1.445 2.997 5.817 63 HG2 ARG 6 HG2 ARG 6 2.230 3.820 7.928 64 HG3 ARG 6 HG1 ARG 6 3.903 3.429 7.528 65 HD2 ARG 6 HD2 ARG 6 3.614 5.803 7.207 66 HD3 ARG 6 HD1 ARG 6 3.745 5.062 5.617 67 HE ARG 6 HE ARG 6 1.017 5.202 6.344 68 HH11 ARG 6 HH21 ARG 6 3.714 7.197 5.497 69 HH12 ARG 6 HH22 ARG 6 2.743 8.453 4.802 70 HH21 ARG 6 HH11 ARG 6 -0.262 6.845 5.435 71 HH22 ARG 6 HH12 ARG 6 0.493 8.253 4.768 72 HA PRO 7 HA PRO 7 5.906 -1.029 5.715 73 HB2 PRO 7 HB2 PRO 7 6.224 -0.994 2.982 74 HB3 PRO 7 HB1 PRO 7 5.224 -2.175 3.849 75 HG2 PRO 7 HG2 PRO 7 4.411 0.270 2.368 76 HG3 PRO 7 HG1 PRO 7 3.613 -1.309 2.472 77 HD2 PRO 7 HD2 PRO 7 2.775 0.872 3.895 78 HD3 PRO 7 HD1 PRO 7 2.562 -0.797 4.468 79 H ARG 8 HN ARG 8 5.326 1.817 3.666 80 HA ARG 8 HA ARG 8 7.567 2.799 2.777 81 HB2 ARG 8 HB2 ARG 8 5.747 4.330 4.638 82 HB3 ARG 8 HB1 ARG 8 6.974 5.079 3.614 83 HG2 ARG 8 HG2 ARG 8 5.891 3.997 1.625 84 HG3 ARG 8 HG1 ARG 8 4.602 3.434 2.690 85 HD2 ARG 8 HD2 ARG 8 3.770 5.455 1.780 86 HD3 ARG 8 HD1 ARG 8 4.336 5.894 3.389 87 HE ARG 8 HE ARG 8 6.481 6.305 1.663 88 HH11 ARG 8 HH21 ARG 8 3.236 7.424 2.098 89 HH12 ARG 8 HH22 ARG 8 3.542 8.997 1.442 90 HH21 ARG 8 HH11 ARG 8 6.891 8.366 0.800 91 HH22 ARG 8 HH12 ARG 8 5.612 9.531 0.707 92 H LEU 9 HN LEU 9 6.898 2.799 6.254 93 HA LEU 9 HA LEU 9 8.796 4.078 7.531 94 HB2 LEU 9 HB2 LEU 9 7.239 2.139 8.339 95 HB3 LEU 9 HB1 LEU 9 8.690 1.155 8.155 96 HG LEU 9 HG LEU 9 9.785 3.209 9.476 97 HD11 LEU 9 HD11 LEU 9 7.604 4.432 9.542 98 HD12 LEU 9 HD12 LEU 9 8.248 4.097 11.149 99 HD13 LEU 9 HD13 LEU 9 6.931 3.116 10.504 100 HD21 LEU 9 HD21 LEU 9 9.872 0.890 10.224 101 HD22 LEU 9 HD22 LEU 9 8.176 0.946 10.700 102 HD23 LEU 9 HD23 LEU 9 9.368 1.903 11.576 103 H SER 10 HN SER 10 9.517 0.849 6.245 104 HA SER 10 HA SER 10 11.437 0.349 4.883 105 HB2 SER 10 HB2 SER 10 13.028 2.202 6.659 106 HB3 SER 10 HB1 SER 10 13.554 1.398 5.188 107 HG SER 10 HG SER 10 11.890 2.607 4.093 108 H HIS 11 HN HIS 11 12.014 -1.643 5.385 109 HA HIS 11 HA HIS 11 13.024 -2.205 8.100 110 HB2 HIS 11 HB2 HIS 11 11.551 -4.436 6.943 111 HB3 HIS 11 HB1 HIS 11 11.414 -3.710 8.545 112 HD2 HIS 11 HD2 HIS 11 9.880 -3.179 4.935 113 HE1 HIS 11 HE1 HIS 11 7.545 -1.038 7.727 114 HE2 HIS 11 HE2 HIS 11 7.722 -1.753 5.296 115 H LYS 12 HN LYS 12 13.967 -1.914 5.156 116 HA LYS 12 HA LYS 12 16.065 -2.668 4.339 117 HB2 LYS 12 HB2 LYS 12 16.218 -4.220 6.403 118 HB3 LYS 12 HB1 LYS 12 15.515 -5.443 5.341 119 HG2 LYS 12 HG2 LYS 12 17.482 -4.392 3.738 120 HG3 LYS 12 HG1 LYS 12 18.217 -4.257 5.333 121 HD2 LYS 12 HD2 LYS 12 17.547 -6.684 5.716 122 HD3 LYS 12 HD1 LYS 12 17.162 -6.755 3.996 123 HE2 LYS 12 HE2 LYS 12 19.455 -6.132 3.421 124 HE3 LYS 12 HE1 LYS 12 19.857 -5.950 5.129 125 HZ1 LYS 12 HZ1 LYS 12 20.586 -8.073 4.610 126 HZ2 LYS 12 HZ2 LYS 12 19.242 -8.416 3.629 127 HZ3 LYS 12 HZ3 LYS 12 19.073 -8.359 5.319 128 H GLY 13 HN GLY 13 16.133 -5.441 3.306 129 HA2 GLY 13 HA2 GLY 13 13.870 -5.405 1.420 130 HA3 GLY 13 HA1 GLY 13 15.516 -5.427 0.796 131 HA PRO 14 HA PRO 14 14.722 -9.587 3.375 132 HB2 PRO 14 HB2 PRO 14 11.806 -9.691 2.739 133 HB3 PRO 14 HB1 PRO 14 12.662 -10.218 4.201 134 HG2 PRO 14 HG2 PRO 14 11.228 -7.973 4.156 135 HG3 PRO 14 HG1 PRO 14 12.729 -8.104 5.087 136 HD2 PRO 14 HD2 PRO 14 12.225 -6.655 2.529 137 HD3 PRO 14 HD1 PRO 14 13.376 -6.282 3.831 138 H MET 15 HN MET 15 13.580 -11.744 2.423 139 HA MET 15 HA MET 15 14.711 -12.690 0.256 140 HB2 MET 15 HB2 MET 15 11.779 -12.989 0.900 141 HB3 MET 15 HB1 MET 15 12.630 -13.987 -0.279 142 HG2 MET 15 HG2 MET 15 13.597 -15.233 1.337 143 HG3 MET 15 HG1 MET 15 14.080 -13.802 2.248 144 HE1 MET 15 HE1 MET 15 11.664 -16.624 1.678 145 HE2 MET 15 HE2 MET 15 11.032 -16.792 3.314 146 HE3 MET 15 HE3 MET 15 12.772 -16.843 3.041 147 HA PRO 16 HA PRO 16 13.115 -9.672 -2.812 148 HB2 PRO 16 HB2 PRO 16 15.416 -9.296 -4.189 149 HB3 PRO 16 HB1 PRO 16 15.090 -8.478 -2.649 150 HG2 PRO 16 HG2 PRO 16 16.863 -10.774 -3.231 151 HG3 PRO 16 HG1 PRO 16 17.025 -9.494 -2.020 152 HD2 PRO 16 HD2 PRO 16 16.084 -12.114 -1.551 153 HD3 PRO 16 HD1 PRO 16 15.955 -10.739 -0.435 154 H PHE 17 HN PHE 17 14.642 -12.745 -3.097 155 HA PHE 17 HA PHE 17 14.462 -14.436 -4.640 156 HB2 PHE 17 HB2 PHE 17 11.993 -13.296 -4.576 157 HB3 PHE 17 HB1 PHE 17 12.409 -13.090 -6.277 158 HD1 PHE 17 HD2 PHE 17 12.145 -15.604 -3.542 159 HD2 PHE 17 HD1 PHE 17 12.436 -14.938 -7.775 160 HE1 PHE 17 HE2 PHE 17 11.664 -18.002 -3.952 161 HE2 PHE 17 HE1 PHE 17 11.954 -17.336 -8.186 162 HZ PHE 17 HZ PHE 17 11.568 -18.868 -6.274 Start of MODEL 40 1 H1 LYS 1 HT1 LYS 1 28.221 -10.969 9.677 2 H2 LYS 1 HT2 LYS 1 29.525 -11.297 10.714 3 H3 LYS 1 HT3 LYS 1 28.813 -9.756 10.703 4 HA LYS 1 HA LYS 1 27.653 -10.465 12.456 5 HB2 LYS 1 HB2 LYS 1 26.234 -12.280 10.502 6 HB3 LYS 1 HB1 LYS 1 25.548 -11.390 11.862 7 HG2 LYS 1 HG2 LYS 1 26.611 -10.239 9.269 8 HG3 LYS 1 HG1 LYS 1 24.948 -10.195 9.857 9 HD2 LYS 1 HD2 LYS 1 25.902 -8.935 11.899 10 HD3 LYS 1 HD1 LYS 1 27.347 -8.701 10.915 11 HE2 LYS 1 HE2 LYS 1 25.885 -6.775 10.630 12 HE3 LYS 1 HE1 LYS 1 25.911 -7.699 9.129 13 HZ1 LYS 1 HZ1 LYS 1 23.751 -8.108 9.298 14 HZ2 LYS 1 HZ2 LYS 1 23.693 -6.982 10.569 15 HZ3 LYS 1 HZ3 LYS 1 23.892 -8.635 10.905 16 H PHE 2 HN PHE 2 28.140 -11.765 14.101 17 HA PHE 2 HA PHE 2 29.748 -14.037 13.907 18 HB2 PHE 2 HB2 PHE 2 29.808 -13.633 16.108 19 HB3 PHE 2 HB1 PHE 2 28.401 -12.577 15.981 20 HD1 PHE 2 HD1 PHE 2 29.432 -16.150 16.288 21 HD2 PHE 2 HD2 PHE 2 26.273 -13.277 16.752 22 HE1 PHE 2 HE1 PHE 2 28.042 -17.862 17.421 23 HE2 PHE 2 HE2 PHE 2 24.883 -14.989 17.886 24 HZ PHE 2 HZ PHE 2 25.766 -17.281 18.221 25 H ARG 3 HN ARG 3 26.340 -13.640 13.614 26 HA ARG 3 HA ARG 3 25.103 -15.276 12.285 27 HB2 ARG 3 HB2 ARG 3 26.369 -17.280 14.175 28 HB3 ARG 3 HB1 ARG 3 25.057 -17.632 13.065 29 HG2 ARG 3 HG2 ARG 3 27.279 -16.265 11.741 30 HG3 ARG 3 HG1 ARG 3 27.748 -17.817 12.438 31 HD2 ARG 3 HD2 ARG 3 26.844 -17.897 10.057 32 HD3 ARG 3 HD1 ARG 3 26.080 -18.987 11.208 33 HE ARG 3 HE ARG 3 24.753 -16.426 10.955 34 HH11 ARG 3 HH21 ARG 3 25.097 -19.653 9.757 35 HH12 ARG 3 HH22 ARG 3 23.510 -19.713 9.066 36 HH21 ARG 3 HH11 ARG 3 22.672 -16.496 10.051 37 HH22 ARG 3 HH12 ARG 3 22.137 -17.925 9.232 38 H ARG 4 HN ARG 4 24.532 -13.410 14.246 39 HA ARG 4 HA ARG 4 23.381 -13.758 16.566 40 HB2 ARG 4 HB2 ARG 4 21.593 -12.244 15.999 41 HB3 ARG 4 HB1 ARG 4 23.042 -11.763 15.116 42 HG2 ARG 4 HG2 ARG 4 22.165 -13.165 13.172 43 HG3 ARG 4 HG1 ARG 4 20.639 -13.261 14.052 44 HD2 ARG 4 HD2 ARG 4 21.947 -10.889 12.779 45 HD3 ARG 4 HD1 ARG 4 20.255 -11.374 12.762 46 HE ARG 4 HE ARG 4 20.791 -10.750 15.394 47 HH11 ARG 4 HH21 ARG 4 21.029 -9.178 12.321 48 HH12 ARG 4 HH22 ARG 4 20.752 -7.591 12.957 49 HH21 ARG 4 HH11 ARG 4 20.430 -8.674 16.235 50 HH22 ARG 4 HH12 ARG 4 20.413 -7.306 15.173 51 H GLN 5 HN GLN 5 21.919 -14.947 17.612 52 HA GLN 5 HA GLN 5 21.013 -17.353 17.160 53 HB2 GLN 5 HB2 GLN 5 19.022 -15.294 18.106 54 HB3 GLN 5 HB1 GLN 5 19.132 -16.992 18.571 55 HG2 GLN 5 HG2 GLN 5 20.320 -16.218 20.343 56 HG3 GLN 5 HG1 GLN 5 21.647 -16.090 19.189 57 HE21 GLN 5 HE21 GLN 5 22.644 -14.089 19.416 58 HE22 GLN 5 HE22 GLN 5 21.834 -12.623 19.694 59 H ARG 6 HN ARG 6 18.742 -14.761 16.328 60 HA ARG 6 HA ARG 6 18.091 -14.765 13.831 61 HB2 ARG 6 HB2 ARG 6 17.395 -17.547 14.752 62 HB3 ARG 6 HB1 ARG 6 16.367 -16.749 13.575 63 HG2 ARG 6 HG2 ARG 6 19.257 -16.552 12.976 64 HG3 ARG 6 HG1 ARG 6 18.592 -18.184 12.906 65 HD2 ARG 6 HD2 ARG 6 16.977 -17.576 11.281 66 HD3 ARG 6 HD1 ARG 6 17.213 -15.856 11.571 67 HE ARG 6 HE ARG 6 18.965 -15.921 10.062 68 HH11 ARG 6 HH21 ARG 6 18.302 -19.088 11.292 69 HH12 ARG 6 HH22 ARG 6 19.404 -19.885 10.219 70 HH21 ARG 6 HH11 ARG 6 20.403 -16.961 8.645 71 HH22 ARG 6 HH12 ARG 6 20.593 -18.681 8.720 72 HA PRO 7 HA PRO 7 14.724 -13.383 16.643 73 HB2 PRO 7 HB2 PRO 7 15.229 -10.723 16.567 74 HB3 PRO 7 HB1 PRO 7 16.086 -11.818 17.669 75 HG2 PRO 7 HG2 PRO 7 17.013 -10.557 15.158 76 HG3 PRO 7 HG1 PRO 7 17.924 -10.993 16.611 77 HD2 PRO 7 HD2 PRO 7 17.829 -12.473 14.211 78 HD3 PRO 7 HD1 PRO 7 18.456 -13.048 15.770 79 H ARG 8 HN ARG 8 15.167 -13.641 13.557 80 HA ARG 8 HA ARG 8 14.214 -11.931 11.840 81 HB2 ARG 8 HB2 ARG 8 13.036 -14.671 12.295 82 HB3 ARG 8 HB1 ARG 8 12.683 -13.688 10.873 83 HG2 ARG 8 HG2 ARG 8 15.546 -13.818 11.430 84 HG3 ARG 8 HG1 ARG 8 14.848 -15.415 11.163 85 HD2 ARG 8 HD2 ARG 8 14.466 -13.039 9.321 86 HD3 ARG 8 HD1 ARG 8 15.617 -14.344 9.048 87 HE ARG 8 HE ARG 8 13.010 -15.409 9.437 88 HH11 ARG 8 HH21 ARG 8 14.968 -13.648 7.193 89 HH12 ARG 8 HH22 ARG 8 14.120 -14.214 5.794 90 HH21 ARG 8 HH11 ARG 8 11.893 -16.158 7.607 91 HH22 ARG 8 HH12 ARG 8 12.378 -15.635 6.028 92 H LEU 9 HN LEU 9 12.102 -13.344 14.302 93 HA LEU 9 HA LEU 9 9.610 -12.655 13.861 94 HB2 LEU 9 HB2 LEU 9 11.171 -12.866 16.186 95 HB3 LEU 9 HB1 LEU 9 10.247 -11.374 16.361 96 HG LEU 9 HG LEU 9 9.079 -14.080 15.644 97 HD11 LEU 9 HD11 LEU 9 7.930 -13.479 17.974 98 HD12 LEU 9 HD12 LEU 9 9.427 -12.575 18.204 99 HD13 LEU 9 HD13 LEU 9 9.482 -14.313 17.909 100 HD21 LEU 9 HD21 LEU 9 8.096 -11.363 15.411 101 HD22 LEU 9 HD22 LEU 9 7.109 -12.280 16.548 102 HD23 LEU 9 HD23 LEU 9 7.328 -12.865 14.900 103 H SER 10 HN SER 10 12.045 -10.221 14.716 104 HA SER 10 HA SER 10 10.945 -7.885 15.063 105 HB2 SER 10 HB2 SER 10 13.161 -8.706 13.318 106 HB3 SER 10 HB1 SER 10 12.496 -7.115 12.958 107 HG SER 10 HG SER 10 12.604 -7.100 15.499 108 H HIS 11 HN HIS 11 11.461 -8.521 11.611 109 HA HIS 11 HA HIS 11 8.700 -8.146 10.907 110 HB2 HIS 11 HB2 HIS 11 9.381 -5.813 11.456 111 HB3 HIS 11 HB1 HIS 11 10.632 -5.921 10.216 112 HD2 HIS 11 HD2 HIS 11 6.722 -6.758 10.054 113 HE1 HIS 11 HE1 HIS 11 7.817 -4.464 6.684 114 HE2 HIS 11 HE2 HIS 11 5.892 -5.650 7.841 115 H LYS 12 HN LYS 12 10.323 -10.209 10.319 116 HA LYS 12 HA LYS 12 11.998 -10.627 8.387 117 HB2 LYS 12 HB2 LYS 12 9.442 -11.941 7.687 118 HB3 LYS 12 HB1 LYS 12 11.030 -12.643 7.999 119 HG2 LYS 12 HG2 LYS 12 10.689 -12.048 10.445 120 HG3 LYS 12 HG1 LYS 12 9.016 -11.665 10.035 121 HD2 LYS 12 HD2 LYS 12 10.380 -14.340 9.605 122 HD3 LYS 12 HD1 LYS 12 9.186 -13.978 10.852 123 HE2 LYS 12 HE2 LYS 12 7.739 -13.190 8.776 124 HE3 LYS 12 HE1 LYS 12 8.806 -14.286 7.897 125 HZ1 LYS 12 HZ1 LYS 12 6.887 -15.481 8.648 126 HZ2 LYS 12 HZ2 LYS 12 7.121 -14.958 10.247 127 HZ3 LYS 12 HZ3 LYS 12 8.233 -16.020 9.525 128 H GLY 13 HN GLY 13 12.482 -9.259 6.752 129 HA2 GLY 13 HA2 GLY 13 10.548 -9.032 4.563 130 HA3 GLY 13 HA1 GLY 13 11.152 -7.533 5.261 131 HA PRO 14 HA PRO 14 15.120 -9.529 3.469 132 HB2 PRO 14 HB2 PRO 14 14.906 -12.004 2.307 133 HB3 PRO 14 HB1 PRO 14 15.286 -11.754 4.022 134 HG2 PRO 14 HG2 PRO 14 12.704 -12.488 2.742 135 HG3 PRO 14 HG1 PRO 14 13.412 -13.048 4.267 136 HD2 PRO 14 HD2 PRO 14 11.427 -11.161 4.145 137 HD3 PRO 14 HD1 PRO 14 12.626 -11.230 5.455 138 H MET 15 HN MET 15 15.720 -10.674 1.078 139 HA MET 15 HA MET 15 14.237 -8.995 -0.807 140 HB2 MET 15 HB2 MET 15 16.891 -10.419 -0.981 141 HB3 MET 15 HB1 MET 15 16.161 -9.549 -2.331 142 HG2 MET 15 HG2 MET 15 16.597 -8.255 0.366 143 HG3 MET 15 HG1 MET 15 17.827 -8.228 -0.898 144 HE1 MET 15 HE1 MET 15 18.105 -6.086 -2.027 145 HE2 MET 15 HE2 MET 15 16.926 -5.632 -3.256 146 HE3 MET 15 HE3 MET 15 17.551 -7.279 -3.211 147 HA PRO 16 HA PRO 16 12.515 -13.023 -2.107 148 HB2 PRO 16 HB2 PRO 16 10.270 -12.111 -3.309 149 HB3 PRO 16 HB1 PRO 16 10.423 -12.204 -1.545 150 HG2 PRO 16 HG2 PRO 16 10.611 -9.849 -3.339 151 HG3 PRO 16 HG1 PRO 16 9.937 -9.979 -1.708 152 HD2 PRO 16 HD2 PRO 16 12.467 -8.964 -2.325 153 HD3 PRO 16 HD1 PRO 16 11.951 -9.525 -0.722 154 H PHE 17 HN PHE 17 14.528 -11.433 -3.620 155 HA PHE 17 HA PHE 17 13.768 -12.301 -6.342 156 HB2 PHE 17 HB2 PHE 17 15.095 -9.717 -5.512 157 HB3 PHE 17 HB1 PHE 17 15.129 -10.327 -7.167 158 HD1 PHE 17 HD2 PHE 17 12.909 -10.817 -8.332 159 HD2 PHE 17 HD1 PHE 17 13.194 -8.578 -4.677 160 HE1 PHE 17 HE2 PHE 17 10.645 -9.883 -8.727 161 HE2 PHE 17 HE1 PHE 17 10.931 -7.645 -5.072 162 HZ PHE 17 HZ PHE 17 9.656 -8.297 -7.096