*HEADER CHAPERONE 03-AUG-12 SMS21025 *TITLE MDCSGCSRPG+ZN FROM ACIDIC CONDITIONS *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: HEAD-TO-TAIL CYCLIC PEPTIDE; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: SYNTHETIC PEPTIDE *KEYWDS METALLOCHAPERONES, ZINC(II), PEPTIDE MODEL, CHAPERONE *EXPDTA SOLUTION NMR *NUMMDL 13 *AUTHOR M.S.SHOSHAN, D.E.SHALEV, E.Y.TSHUVA !NOE constraints used to generate structures of the peptide with ZnCl2 from acidic conditions (Xplor format) !i+1.HN assign (resid 1 and name HN) (resid 2 and name HN) 3.0 1.2 1.1 assign (resid 3 and name HN) (resid 2 and name HN) 3.0 1.2 1.1 assign (resid 3 and name HN) (resid 4 and name HN) 3.5 1.7 1.1 assign (resid 7 and name HN) (resid 6 and name HN) 4.0 2.2 1.1 !i+2.HN assign (resid 7 and name HN) (resid 5 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HN) (resid 6 and name HN) 2.5 0.7 1.1 !i+3.HN assign (resid 7 and name HN) (resid 4 and name HN) 4.5 2.7 1.1 !i-lr.HN assign (resid 1 and name HN) (resid 10 and name HN) 2.5 0.7 1.1 assign (resid 3 and name HN) (resid 10 and name HN) 4.5 2.7 1.1 !i.FP assign (resid 1 and name HA) (resid 1 and name HN) 3.0 1.2 1.1 assign (resid 1 and name HB#) (resid 1 and name HN) 3.0 1.2 1.1 assign (resid 1 and name HB#) (resid 1 and name HN) 2.5 0.7 1.1 assign (resid 1 and name HG*) (resid 1 and name HN) 3.0 1.2 1.1 assign (resid 2 and name HA) (resid 2 and name HN) 2.5 0.7 1.1 assign (resid 2 and name HB#) (resid 2 and name HN) 2.5 0.7 1.1 assign (resid 2 and name HB#) (resid 2 and name HN) 2.5 0.7 1.1 assign (resid 3 and name HA) (resid 3 and name HN) 2.5 0.7 1.1 assign (resid 3 and name HB*) (resid 3 and name HN) 3.0 1.2 1.1 assign (resid 4 and name HA) (resid 4 and name HN) 3.0 1.2 1.1 assign (resid 4 and name HB#) (resid 4 and name HN) 4.0 2.2 1.1 assign (resid 4 and name HB#) (resid 4 and name HN) 3.5 1.7 1.1 assign (resid 5 and name HA#) (resid 5 and name HN) 3.0 1.2 1.1 assign (resid 5 and name HA#) (resid 5 and name HN) 3.0 1.2 1.1 assign (resid 6 and name HA) (resid 6 and name HN) 3.0 1.2 1.1 assign (resid 6 and name HB#) (resid 6 and name HN) 3.5 1.7 1.1 assign (resid 6 and name HB#) (resid 6 and name HN) 3.0 1.2 1.1 assign (resid 7 and name HA) (resid 7 and name HN) 2.5 0.7 1.1 assign (resid 7 and name HB*) (resid 7 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HA) (resid 8 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HB*) (resid 8 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HD*) (resid 8 and name HN) 3.5 1.7 1.1 assign (resid 8 and name HG*) (resid 8 and name HN) 2.5 0.7 1.1 assign (resid 10 and name HA#) (resid 10 and name HN) 3.0 1.2 1.1 assign (resid 10 and name HA#) (resid 10 and name HN) 3.0 1.2 1.1 !i+1.FP assign (resid 1 and name HA) (resid 2 and name HN) 3.0 1.2 1.1 assign (resid 1 and name HB#) (resid 2 and name HN) 3.0 1.2 1.1 assign (resid 1 and name HB#) (resid 2 and name HN) 4.0 2.2 1.1 assign (resid 2 and name HA) (resid 3 and name HN) 2.5 0.7 1.1 assign (resid 2 and name HB#) (resid 3 and name HN) 3.5 1.7 1.1 assign (resid 2 and name HB#) (resid 3 and name HN) 4.0 2.2 1.1 assign (resid 3 and name HA) (resid 2 and name HN) 4.5 2.7 1.1 assign (resid 3 and name HA) (resid 4 and name HN) 2.5 0.7 1.1 assign (resid 3 and name HB*) (resid 2 and name HN) 4.0 2.2 1.1 assign (resid 3 and name HB*) (resid 4 and name HN) 3.0 1.2 1.1 assign (resid 4 and name HA) (resid 3 and name HN) 4.0 2.2 1.1 assign (resid 4 and name HA) (resid 5 and name HN) 3.0 1.2 1.1 assign (resid 7 and name HA) (resid 6 and name HN) 3.0 1.2 1.1 assign (resid 7 and name HA) (resid 8 and name HN) 3.0 1.2 1.1 assign (resid 7 and name HB*) (resid 6 and name HN) 2.5 0.7 1.1 assign (resid 7 and name HB*) (resid 8 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HD*) (resid 7 and name HN) 4.0 2.2 1.1 assign (resid 9 and name HA) (resid 10 and name HN) 2.5 0.7 1.1 assign (resid 9 and name HA) (resid 8 and name HN) 4.5 2.7 1.1 assign (resid 9 and name HB#) (resid 10 and name HN) 3.0 1.2 1.1 assign (resid 9 and name HB#) (resid 10 and name HN) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 8 and name HN) 3.5 1.7 1.1 assign (resid 9 and name HG#) (resid 10 and name HN) 5.0 3.2 1.1 !i+2.FP assign (resid 1 and name HA) (resid 3 and name HN) 3.5 1.7 1.1 assign (resid 1 and name HB#) (resid 3 and name HN) 3.0 1.2 1.1 assign (resid 3 and name HA) (resid 5 and name HN) 4.5 2.7 1.1 assign (resid 3 and name HB*) (resid 1 and name HN) 5.0 3.2 1.1 assign (resid 3 and name HB*) (resid 5 and name HN) 4.0 2.2 1.1 assign (resid 5 and name HA#) (resid 7 and name HN) 3.0 1.2 1.1 assign (resid 5 and name HA#) (resid 7 and name HN) 3.0 1.2 1.1 assign (resid 6 and name HA) (resid 8 and name HN) 3.0 1.2 1.1 assign (resid 6 and name HB#) (resid 8 and name HN) 3.0 1.2 1.5 assign (resid 6 and name HB#) (resid 8 and name HN) 3.0 1.2 1.5 assign (resid 7 and name HB*) (resid 5 and name HN) 4.0 2.2 1.1 assign (resid 8 and name HA) (resid 6 and name HN) 4.5 2.7 1.1 assign (resid 8 and name HB*) (resid 6 and name HN) 4.0 2.2 1.1 assign (resid 8 and name HD*) (resid 10 and name HN) 4.0 2.2 1.1 assign (resid 8 and name HD*) (resid 6 and name HN) 5.0 3.2 1.1 assign (resid 8 and name HG*) (resid 10 and name HN) 5.0 3.2 1.1 assign (resid 8 and name HG*) (resid 6 and name HN) 3.5 1.7 1.1 !i+3.FP assign (resid 4 and name HA) (resid 7 and name HN) 3.0 1.2 1.1 assign (resid 7 and name HB*) (resid 10 and name HN) 5.0 3.2 1.1 !i-lr.FP assign (resid 10 and name HA#) (resid 1 and name HN) 2.5 0.7 1.1 assign (resid 10 and name HA#) (resid 1 and name HN) 2.5 0.7 1.1 assign (resid 10 and name HA#) (resid 2 and name HN) 4.5 2.7 1.1 assign (resid 10 and name HA#) (resid 2 and name HN) 5.0 3.2 1.1 assign (resid 1 and name HB#) (resid 10 and name HN) 4.5 2.7 1.1 assign (resid 1 and name HB#) (resid 6 and name HN) 4.0 2.2 1.1 assign (resid 1 and name HB#) (resid 7 and name HN) 5.0 3.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HN) 3.0 1.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HN) 4.5 2.7 1.1 assign (resid 1 and name HG*) (resid 8 and name HN) 4.0 2.2 1.1 assign (resid 3 and name HA) (resid 7 and name HN) 4.5 2.7 1.1 assign (resid 7 and name HB*) (resid 1 and name HN) 4.5 2.7 1.1 assign (resid 7 and name HB*) (resid 2 and name HN) 5.0 3.2 1.1 assign (resid 7 and name HB*) (resid 3 and name HN) 2.5 0.7 1.1 assign (resid 8 and name HB*) (resid 1 and name HN) 4.5 2.7 1.1 assign (resid 8 and name HG*) (resid 1 and name HN) 4.0 2.2 1.1 assign (resid 9 and name HA) (resid 1 and name HN) 3.0 1.2 1.1 !i.AL assign (resid 1 and name HA) (resid 1 and name HB#) 3.5 1.7 1.1 assign (resid 1 and name HA) (resid 1 and name HB#) 2.5 0.7 1.1 assign (resid 1 and name HA) (resid 1 and name HG*) 4.5 2.7 1.1 assign (resid 1 and name HB1) (resid 1 and name HB2) 3.5 1.7 1.1 assign (resid 1 and name HG*) (resid 1 and name HB#) 2.5 0.7 1.1 assign (resid 1 and name HG*) (resid 1 and name HB#) 3.0 1.2 1.1 assign (resid 2 and name HA) (resid 2 and name HB#) 3.0 1.2 1.1 assign (resid 2 and name HA) (resid 2 and name HB#) 3.0 1.2 1.1 assign (resid 2 and name HB1) (resid 2 and name HB2) 2.5 0.7 1.1 assign (resid 3 and name HA) (resid 3 and name HB*) 3.5 1.7 1.1 assign (resid 7 and name HA) (resid 7 and name HB*) 4.0 2.2 1.1 assign (resid 8 and name HA) (resid 8 and name HB*) 3.0 1.2 1.1 assign (resid 8 and name HA) (resid 8 and name HE) 4.0 2.2 1.1 assign (resid 8 and name HA) (resid 8 and name HG*) 2.5 0.7 1.1 assign (resid 8 and name HB*) (resid 8 and name HE) 3.0 1.2 1.1 assign (resid 8 and name HB*) (resid 8 and name HG*) 3.5 1.7 1.1 assign (resid 8 and name HD*) (resid 8 and name HB*) 3.0 1.2 1.1 assign (resid 8 and name HD*) (resid 8 and name HE) 3.0 1.2 1.1 assign (resid 8 and name HD*) (resid 8 and name HG*) 2.5 0.7 1.1 assign (resid 8 and name HG*) (resid 8 and name HE) 3.0 1.2 1.1 assign (resid 9 and name HA) (resid 9 and name HB#) 3.0 1.2 1.1 assign (resid 9 and name HA) (resid 9 and name HB#) 2.5 0.7 1.1 assign (resid 9 and name HA) (resid 9 and name HG#) 4.0 2.2 1.1 assign (resid 9 and name HA) (resid 9 and name HG#) 3.5 1.7 1.1 assign (resid 9 and name HB1) (resid 9 and name HB2) 2.5 0.7 1.1 assign (resid 9 and name HB#) (resid 9 and name HG#) 4.0 2.2 1.1 assign (resid 9 and name HB#) (resid 9 and name HG#) 4.5 2.7 1.1 assign (resid 9 and name HD#) (resid 9 and name HB#) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 9 and name HB#) 4.0 2.2 1.1 assign (resid 9 and name HD#) (resid 9 and name HG#) 2.5 0.7 1.1 assign (resid 9 and name HD#) (resid 9 and name HG#) 2.5 0.7 1.1 assign (resid 9 and name HD#) (resid 9 and name HB#) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 9 and name HB#) 4.0 2.2 1.1 assign (resid 9 and name HD#) (resid 9 and name HG#) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 9 and name HG#) 3.0 1.2 1.1 assign (resid 9 and name HG#) (resid 9 and name HB#) 4.0 2.2 1.1 assign (resid 9 and name HG1) (resid 9 and name HG2) 5.0 3.2 1.1 assign (resid 9 and name HG#) (resid 9 and name HB#) 4.0 2.2 1.1 !i+1.AL assign (resid 7 and name HB*) (resid 8 and name HG*) 3.5 1.7 1.1 assign (resid 8 and name HA) (resid 9 and name HG#) 4.0 2.2 1.5 assign (resid 8 and name HA) (resid 9 and name HG#) 4.0 2.2 1.5 assign (resid 9 and name HB#) (resid 8 and name HB*) 4.0 2.2 1.1 assign (resid 9 and name HD#) (resid 8 and name HA) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 8 and name HA) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 8 and name HB*) 3.0 1.2 1.1 assign (resid 9 and name HD#) (resid 8 and name HB*) 3.5 1.7 1.1 assign (resid 9 and name HD#) (resid 8 and name HE) 4.5 2.7 1.1 assign (resid 9 and name HD#) (resid 8 and name HG*) 2.5 0.7 1.5 assign (resid 9 and name HD#) (resid 8 and name HG*) 3.0 1.2 1.5 !i+2.AL assign (resid 3 and name HB*) (resid 1 and name HB#) 3.5 1.7 1.1 assign (resid 6 and name HA) (resid 8 and name HG*) 5.0 3.2 1.1 assign (resid 6 and name HB#) (resid 8 and name HG*) 4.5 2.7 1.1 !i-lr.AL assign (resid 1 and name HB#) (resid 8 and name HB*) 4.0 2.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HB*) 4.0 2.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HE) 5.0 3.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HE) 5.0 3.2 1.1 assign (resid 1 and name HB#) (resid 8 and name HG*) 3.5 1.7 1.1 assign (resid 1 and name HB#) (resid 8 and name HG*) 4.0 2.2 1.1 assign (resid 1 and name HG*) (resid 8 and name HB*) 3.0 1.2 1.1 assign (resid 1 and name HG*) (resid 8 and name HE) 5.0 3.2 1.1 assign (resid 1 and name HG*) (resid 8 and name HG*) 3.0 1.2 1.1 assign (resid 7 and name HB*) (resid 1 and name HB#) 3.0 1.2 1.1 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 MET 1 H MET 1 2.580 -0.225 1.878 2 HA MET 1 HA MET 1 3.408 2.493 0.863 3 HB2 MET 1 2HB MET 1 1.061 0.812 0.257 4 HB3 MET 1 1HB MET 1 0.809 2.548 0.290 5 HG2 MET 1 2HG MET 1 2.872 1.053 -1.360 6 HG3 MET 1 1HG MET 1 1.377 1.753 -1.978 7 HE1 MET 1 3HE MET 1 2.386 3.657 -3.740 8 HE2 MET 1 1HE MET 1 2.021 5.134 -2.837 9 HE3 MET 1 2HE MET 1 0.968 3.728 -2.697 10 H ASP 2 H ASP 2 1.129 0.721 2.989 11 HA ASP 2 HA ASP 2 0.311 1.364 5.129 12 HB2 ASP 2 2HB ASP 2 2.738 2.533 4.955 13 HB3 ASP 2 1HB ASP 2 1.731 3.984 4.985 14 H CYS 3 H CYS 3 -0.413 2.587 2.252 15 HA CYS 3 HA CYS 3 -2.133 4.848 3.164 16 HB2 CYS 3 2HB CYS 3 -0.588 4.139 0.857 17 HB3 CYS 3 1HB CYS 3 -2.268 4.358 0.367 18 HG CYS 3 HG CYS 3 -0.672 6.655 0.597 19 H SER 4 H SER 4 -2.916 2.056 3.806 20 HA SER 4 HA SER 4 -4.869 0.727 3.757 21 HB2 SER 4 2HB SER 4 -6.133 2.599 4.275 22 HB3 SER 4 1HB SER 4 -5.655 3.455 2.812 23 HG SER 4 HG SER 4 -7.698 2.808 2.420 24 H GLY 5 H GLY 5 -6.155 2.264 0.926 25 HA2 GLY 5 2HA GLY 5 -5.919 -0.249 -0.601 26 HA3 GLY 5 1HA GLY 5 -6.826 1.187 -1.101 27 H CYS 6 H CYS 6 -3.574 -0.047 -0.611 28 HA CYS 6 HA CYS 6 -2.172 0.501 -2.876 29 HB2 CYS 6 2HB CYS 6 -3.081 2.951 -1.491 30 HB3 CYS 6 1HB CYS 6 -1.370 2.908 -1.898 31 HG CYS 6 HG CYS 6 -2.408 3.812 -4.057 32 H SER 7 H SER 7 -2.639 0.958 0.489 33 HA SER 7 HA SER 7 -0.165 1.254 1.673 34 HB2 SER 7 2HB SER 7 -2.740 0.513 2.287 35 HB3 SER 7 1HB SER 7 -1.806 -0.912 2.697 36 HG SER 7 HG SER 7 -1.933 0.513 4.465 37 H ARG 8 H ARG 8 -1.721 -1.438 0.269 38 HA ARG 8 HA ARG 8 -0.958 -3.687 -0.084 39 HB2 ARG 8 2HB ARG 8 1.293 -1.883 -1.044 40 HB3 ARG 8 1HB ARG 8 0.774 -3.400 -1.774 41 HG2 ARG 8 2HG ARG 8 -1.257 -1.298 -1.442 42 HG3 ARG 8 1HG ARG 8 -0.076 -1.106 -2.727 43 HD2 ARG 8 2HD ARG 8 -0.806 -3.772 -2.804 44 HD3 ARG 8 1HD ARG 8 -2.320 -2.897 -2.506 45 HE ARG 8 HE ARG 8 -0.608 -1.697 -4.574 46 HH11 ARG 8 1HH2 ARG 8 -3.664 -1.568 -4.279 47 HH12 ARG 8 2HH2 ARG 8 -4.159 -2.510 -5.647 48 HH21 ARG 8 1HH1 ARG 8 -1.025 -3.907 -6.153 49 HH22 ARG 8 2HH1 ARG 8 -2.664 -3.833 -6.707 50 HA PRO 9 HA PRO 9 2.407 -4.539 2.675 51 HB2 PRO 9 2HB PRO 9 4.357 -5.866 1.312 52 HB3 PRO 9 1HB PRO 9 2.766 -6.583 1.640 53 HG2 PRO 9 2HG PRO 9 3.892 -5.619 -0.880 54 HG3 PRO 9 1HG PRO 9 2.528 -6.716 -0.598 55 HD2 PRO 9 2HD PRO 9 2.449 -3.905 -1.229 56 HD3 PRO 9 1HD PRO 9 1.084 -5.020 -0.982 57 H GLY 10 H GLY 10 2.764 -2.129 0.623 58 HA2 GLY 10 2HA GLY 10 5.360 -1.355 1.853 59 HA3 GLY 10 1HA GLY 10 5.387 -1.517 0.104 Start of MODEL 2 1 H1 MET 1 H MET 1 2.275 -0.530 1.394 2 HA MET 1 HA MET 1 3.396 2.170 0.671 3 HB2 MET 1 2HB MET 1 0.860 0.703 0.233 4 HB3 MET 1 1HB MET 1 0.772 2.450 0.245 5 HG2 MET 1 2HG MET 1 2.450 0.676 -1.560 6 HG3 MET 1 1HG MET 1 1.085 1.679 -2.041 7 HE1 MET 1 3HE MET 1 2.796 4.475 -3.504 8 HE2 MET 1 1HE MET 1 1.249 4.178 -2.700 9 HE3 MET 1 2HE MET 1 1.944 2.953 -3.758 10 H ASP 2 H ASP 2 1.553 0.452 3.128 11 HA ASP 2 HA ASP 2 1.114 1.101 5.360 12 HB2 ASP 2 2HB ASP 2 2.591 2.625 6.174 13 HB3 ASP 2 1HB ASP 2 3.238 2.644 4.533 14 H CYS 3 H CYS 3 -0.157 2.598 2.613 15 HA CYS 3 HA CYS 3 -1.994 4.456 3.962 16 HB2 CYS 3 2HB CYS 3 -0.962 4.536 1.589 17 HB3 CYS 3 1HB CYS 3 -2.195 3.350 1.160 18 HG CYS 3 HG CYS 3 -3.836 5.347 2.350 19 H SER 4 H SER 4 -3.955 3.094 1.767 20 HA SER 4 HA SER 4 -4.958 0.913 3.547 21 HB2 SER 4 2HB SER 4 -6.079 3.530 3.088 22 HB3 SER 4 1HB SER 4 -7.163 2.321 2.408 23 HG SER 4 HG SER 4 -6.755 1.213 4.533 24 H GLY 5 H GLY 5 -6.218 2.507 0.637 25 HA2 GLY 5 2HA GLY 5 -6.214 -0.115 -0.790 26 HA3 GLY 5 1HA GLY 5 -7.075 1.343 -1.323 27 H CYS 6 H CYS 6 -3.812 0.132 -0.665 28 HA CYS 6 HA CYS 6 -2.386 0.681 -2.950 29 HB2 CYS 6 2HB CYS 6 -3.356 3.075 -1.540 30 HB3 CYS 6 1HB CYS 6 -1.616 3.062 -1.817 31 HG CYS 6 HG CYS 6 -2.083 3.665 -4.177 32 H SER 7 H SER 7 -2.860 1.130 0.450 33 HA SER 7 HA SER 7 -0.378 1.282 1.619 34 HB2 SER 7 2HB SER 7 -2.940 0.719 2.277 35 HB3 SER 7 1HB SER 7 -2.179 -0.842 2.523 36 HG SER 7 HG SER 7 -2.040 0.359 4.427 37 H ARG 8 H ARG 8 -1.981 -1.363 0.093 38 HA ARG 8 HA ARG 8 -1.317 -3.651 -0.179 39 HB2 ARG 8 2HB ARG 8 1.060 -2.067 -1.187 40 HB3 ARG 8 1HB ARG 8 0.382 -3.534 -1.881 41 HG2 ARG 8 2HG ARG 8 -1.460 -2.457 -2.721 42 HG3 ARG 8 1HG ARG 8 -1.323 -1.130 -1.616 43 HD2 ARG 8 2HD ARG 8 -0.563 -0.214 -3.676 44 HD3 ARG 8 1HD ARG 8 0.938 -0.638 -2.827 45 HE ARG 8 HE ARG 8 1.265 -2.388 -4.385 46 HH11 ARG 8 1HH2 ARG 8 -1.180 -0.518 -5.554 47 HH12 ARG 8 2HH2 ARG 8 -2.004 -1.772 -6.420 48 HH21 ARG 8 1HH1 ARG 8 -0.138 -4.334 -5.015 49 HH22 ARG 8 2HH1 ARG 8 -1.415 -3.932 -6.115 50 HA PRO 9 HA PRO 9 1.916 -4.728 2.636 51 HB2 PRO 9 2HB PRO 9 3.842 -6.143 1.344 52 HB3 PRO 9 1HB PRO 9 2.195 -6.757 1.591 53 HG2 PRO 9 2HG PRO 9 3.488 -5.809 -0.858 54 HG3 PRO 9 1HG PRO 9 2.075 -6.858 -0.660 55 HD2 PRO 9 2HD PRO 9 2.111 -4.055 -1.273 56 HD3 PRO 9 1HD PRO 9 0.700 -5.114 -1.042 57 H GLY 10 H GLY 10 2.599 -2.226 0.906 58 HA2 GLY 10 2HA GLY 10 5.146 -1.727 2.259 59 HA3 GLY 10 1HA GLY 10 5.312 -1.870 0.514 Start of MODEL 3 1 H1 MET 1 H MET 1 2.501 -0.060 1.615 2 HA MET 1 HA MET 1 3.227 2.704 0.660 3 HB2 MET 1 2HB MET 1 0.811 1.034 0.239 4 HB3 MET 1 1HB MET 1 0.595 2.772 0.312 5 HG2 MET 1 2HG MET 1 2.486 1.271 -1.533 6 HG3 MET 1 1HG MET 1 0.953 1.998 -2.011 7 HE1 MET 1 3HE MET 1 4.031 2.031 -2.618 8 HE2 MET 1 1HE MET 1 4.895 2.941 -1.371 9 HE3 MET 1 2HE MET 1 4.589 3.670 -2.946 10 H ASP 2 H ASP 2 1.440 0.739 3.019 11 HA ASP 2 HA ASP 2 0.913 1.263 5.276 12 HB2 ASP 2 2HB ASP 2 3.024 2.961 4.533 13 HB3 ASP 2 1HB ASP 2 1.816 4.030 5.254 14 H CYS 3 H CYS 3 -0.274 2.713 2.545 15 HA CYS 3 HA CYS 3 -2.099 4.667 3.787 16 HB2 CYS 3 2HB CYS 3 -0.991 4.672 1.448 17 HB3 CYS 3 1HB CYS 3 -2.228 3.497 1.007 18 HG CYS 3 HG CYS 3 -2.979 6.087 0.607 19 H SER 4 H SER 4 -4.009 3.264 1.549 20 HA SER 4 HA SER 4 -5.119 1.183 3.387 21 HB2 SER 4 2HB SER 4 -6.184 3.783 2.678 22 HB3 SER 4 1HB SER 4 -7.274 2.513 2.129 23 HG SER 4 HG SER 4 -7.605 3.216 4.334 24 H GLY 5 H GLY 5 -6.175 2.635 0.313 25 HA2 GLY 5 2HA GLY 5 -6.255 -0.087 -0.918 26 HA3 GLY 5 1HA GLY 5 -7.034 1.360 -1.581 27 H CYS 6 H CYS 6 -3.865 0.034 -0.777 28 HA CYS 6 HA CYS 6 -2.306 0.212 -2.984 29 HB2 CYS 6 2HB CYS 6 -3.194 2.875 -2.051 30 HB3 CYS 6 1HB CYS 6 -1.471 2.713 -2.370 31 HG CYS 6 HG CYS 6 -3.563 2.966 -4.510 32 H SER 7 H SER 7 -2.928 0.988 0.283 33 HA SER 7 HA SER 7 -0.537 1.522 1.524 34 HB2 SER 7 2HB SER 7 -3.037 0.894 2.217 35 HB3 SER 7 1HB SER 7 -2.279 -0.659 2.509 36 HG SER 7 HG SER 7 -2.258 0.713 4.367 37 H ARG 8 H ARG 8 -1.910 -1.316 0.260 38 HA ARG 8 HA ARG 8 -1.072 -3.552 0.056 39 HB2 ARG 8 2HB ARG 8 1.046 -1.683 -1.063 40 HB3 ARG 8 1HB ARG 8 0.613 -3.268 -1.690 41 HG2 ARG 8 2HG ARG 8 -1.615 -1.396 -1.437 42 HG3 ARG 8 1HG ARG 8 -0.419 -1.005 -2.667 43 HD2 ARG 8 2HD ARG 8 -0.821 -3.760 -2.798 44 HD3 ARG 8 1HD ARG 8 -2.431 -3.032 -2.646 45 HE ARG 8 HE ARG 8 -1.278 -1.384 -4.480 46 HH11 ARG 8 1HH2 ARG 8 -0.040 -4.464 -4.414 47 HH12 ARG 8 2HH2 ARG 8 -0.536 -4.908 -6.011 48 HH21 ARG 8 1HH1 ARG 8 -2.514 -2.095 -6.464 49 HH22 ARG 8 2HH1 ARG 8 -1.938 -3.567 -7.173 50 HA PRO 9 HA PRO 9 2.416 -4.175 2.719 51 HB2 PRO 9 2HB PRO 9 4.282 -5.598 1.334 52 HB3 PRO 9 1HB PRO 9 2.712 -6.283 1.803 53 HG2 PRO 9 2HG PRO 9 3.690 -5.515 -0.836 54 HG3 PRO 9 1HG PRO 9 2.327 -6.558 -0.397 55 HD2 PRO 9 2HD PRO 9 2.273 -3.787 -1.204 56 HD3 PRO 9 1HD PRO 9 0.901 -4.863 -0.845 57 H GLY 10 H GLY 10 2.658 -1.939 0.434 58 HA2 GLY 10 2HA GLY 10 5.378 -1.128 1.374 59 HA3 GLY 10 1HA GLY 10 5.145 -1.286 -0.361 Start of MODEL 4 1 H1 MET 1 H MET 1 2.181 -0.494 1.444 2 HA MET 1 HA MET 1 3.328 2.027 0.243 3 HB2 MET 1 2HB MET 1 0.835 0.486 -0.015 4 HB3 MET 1 1HB MET 1 0.673 2.224 -0.174 5 HG2 MET 1 2HG MET 1 2.483 0.384 -1.772 6 HG3 MET 1 1HG MET 1 1.034 1.191 -2.363 7 HE1 MET 1 3HE MET 1 0.721 3.761 -1.725 8 HE2 MET 1 1HE MET 1 2.028 4.954 -1.734 9 HE3 MET 1 2HE MET 1 1.777 3.927 -0.324 10 H ASP 2 H ASP 2 1.153 0.853 2.823 11 HA ASP 2 HA ASP 2 0.655 1.889 4.906 12 HB2 ASP 2 2HB ASP 2 3.056 2.910 4.181 13 HB3 ASP 2 1HB ASP 2 2.086 4.388 4.168 14 H CYS 3 H CYS 3 -0.822 2.377 2.304 15 HA CYS 3 HA CYS 3 -2.258 4.890 3.068 16 HB2 CYS 3 2HB CYS 3 -0.961 4.023 0.668 17 HB3 CYS 3 1HB CYS 3 -2.690 4.145 0.347 18 HG CYS 3 HG CYS 3 -2.627 6.642 1.068 19 H SER 4 H SER 4 -2.853 2.111 3.987 20 HA SER 4 HA SER 4 -4.744 0.723 4.263 21 HB2 SER 4 2HB SER 4 -6.015 2.584 4.826 22 HB3 SER 4 1HB SER 4 -5.754 3.362 3.267 23 HG SER 4 HG SER 4 -7.901 2.317 3.790 24 H GLY 5 H GLY 5 -6.430 2.033 1.542 25 HA2 GLY 5 2HA GLY 5 -6.168 -0.523 0.080 26 HA3 GLY 5 1HA GLY 5 -7.271 0.800 -0.336 27 H CYS 6 H CYS 6 -3.893 -0.149 -0.275 28 HA CYS 6 HA CYS 6 -2.897 0.600 -2.718 29 HB2 CYS 6 2HB CYS 6 -3.746 2.874 -1.039 30 HB3 CYS 6 1HB CYS 6 -2.089 2.980 -1.623 31 HG CYS 6 HG CYS 6 -3.728 2.280 -3.989 32 H SER 7 H SER 7 -2.878 0.933 0.721 33 HA SER 7 HA SER 7 -0.185 1.152 1.440 34 HB2 SER 7 2HB SER 7 -2.683 0.559 2.501 35 HB3 SER 7 1HB SER 7 -1.686 -0.827 2.899 36 HG SER 7 HG SER 7 -1.516 0.777 4.509 37 H ARG 8 H ARG 8 -2.070 -1.510 0.308 38 HA ARG 8 HA ARG 8 -1.479 -3.823 0.051 39 HB2 ARG 8 2HB ARG 8 0.920 -2.433 -1.167 40 HB3 ARG 8 1HB ARG 8 0.043 -3.829 -1.790 41 HG2 ARG 8 2HG ARG 8 -1.714 -2.569 -2.541 42 HG3 ARG 8 1HG ARG 8 -1.397 -1.275 -1.430 43 HD2 ARG 8 2HD ARG 8 -0.661 -0.389 -3.506 44 HD3 ARG 8 1HD ARG 8 0.836 -0.978 -2.758 45 HE ARG 8 HE ARG 8 -0.098 -3.207 -4.066 46 HH11 ARG 8 1HH2 ARG 8 0.440 0.084 -4.966 47 HH12 ARG 8 2HH2 ARG 8 0.807 -0.293 -6.616 48 HH21 ARG 8 1HH1 ARG 8 0.381 -3.709 -6.214 49 HH22 ARG 8 2HH1 ARG 8 0.774 -2.437 -7.322 50 HA PRO 9 HA PRO 9 1.921 -4.801 2.715 51 HB2 PRO 9 2HB PRO 9 3.839 -6.191 1.393 52 HB3 PRO 9 1HB PRO 9 2.219 -6.843 1.714 53 HG2 PRO 9 2HG PRO 9 3.398 -5.921 -0.806 54 HG3 PRO 9 1HG PRO 9 2.021 -7.002 -0.532 55 HD2 PRO 9 2HD PRO 9 1.957 -4.212 -1.209 56 HD3 PRO 9 1HD PRO 9 0.585 -5.302 -0.903 57 H GLY 10 H GLY 10 2.458 -2.255 1.146 58 HA2 GLY 10 2HA GLY 10 4.937 -1.609 2.424 59 HA3 GLY 10 1HA GLY 10 5.264 -1.983 0.736 Start of MODEL 5 1 H1 MET 1 H MET 1 2.169 -0.444 1.478 2 HA MET 1 HA MET 1 3.274 2.111 0.308 3 HB2 MET 1 2HB MET 1 0.846 0.486 0.015 4 HB3 MET 1 1HB MET 1 0.597 2.218 -0.101 5 HG2 MET 1 2HG MET 1 2.478 0.502 -1.752 6 HG3 MET 1 1HG MET 1 1.001 1.281 -2.315 7 HE1 MET 1 3HE MET 1 4.146 2.125 -3.828 8 HE2 MET 1 1HE MET 1 4.243 1.028 -2.443 9 HE3 MET 1 2HE MET 1 5.114 2.560 -2.422 10 H ASP 2 H ASP 2 1.179 0.867 2.904 11 HA ASP 2 HA ASP 2 0.643 1.904 4.979 12 HB2 ASP 2 2HB ASP 2 2.888 3.219 4.091 13 HB3 ASP 2 1HB ASP 2 1.727 4.544 4.236 14 H CYS 3 H CYS 3 -0.533 2.622 2.017 15 HA CYS 3 HA CYS 3 -2.366 4.808 2.890 16 HB2 CYS 3 2HB CYS 3 -1.059 3.907 0.467 17 HB3 CYS 3 1HB CYS 3 -2.792 4.097 0.213 18 HG CYS 3 HG CYS 3 -1.050 6.383 0.143 19 H SER 4 H SER 4 -2.940 2.314 4.079 20 HA SER 4 HA SER 4 -4.586 0.598 4.230 21 HB2 SER 4 2HB SER 4 -5.751 2.651 4.843 22 HB3 SER 4 1HB SER 4 -6.054 3.022 3.149 23 HG SER 4 HG SER 4 -7.815 1.977 4.328 24 H GLY 5 H GLY 5 -6.453 1.956 1.637 25 HA2 GLY 5 2HA GLY 5 -6.201 -0.530 0.074 26 HA3 GLY 5 1HA GLY 5 -7.287 0.822 -0.295 27 H CYS 6 H CYS 6 -3.895 -0.118 -0.221 28 HA CYS 6 HA CYS 6 -2.895 0.652 -2.657 29 HB2 CYS 6 2HB CYS 6 -3.778 2.904 -0.971 30 HB3 CYS 6 1HB CYS 6 -2.115 3.032 -1.535 31 HG CYS 6 HG CYS 6 -2.928 3.485 -3.846 32 H SER 7 H SER 7 -2.886 0.964 0.783 33 HA SER 7 HA SER 7 -0.205 1.181 1.537 34 HB2 SER 7 2HB SER 7 -2.710 0.528 2.551 35 HB3 SER 7 1HB SER 7 -1.689 -0.841 2.941 36 HG SER 7 HG SER 7 -1.637 0.809 4.557 37 H ARG 8 H ARG 8 -2.042 -1.471 0.318 38 HA ARG 8 HA ARG 8 -1.429 -3.773 0.036 39 HB2 ARG 8 2HB ARG 8 0.937 -2.312 -1.167 40 HB3 ARG 8 1HB ARG 8 0.104 -3.729 -1.802 41 HG2 ARG 8 2HG ARG 8 -1.705 -2.521 -2.523 42 HG3 ARG 8 1HG ARG 8 -1.414 -1.223 -1.412 43 HD2 ARG 8 2HD ARG 8 -0.672 -0.235 -3.397 44 HD3 ARG 8 1HD ARG 8 0.837 -0.967 -2.817 45 HE ARG 8 HE ARG 8 -0.198 -3.045 -4.189 46 HH11 ARG 8 1HH1 ARG 8 -2.060 -1.403 -5.749 47 HH12 ARG 8 2HH1 ARG 8 -1.107 -0.897 -7.106 48 HH21 ARG 8 1HH2 ARG 8 1.923 -1.658 -5.602 49 HH22 ARG 8 2HH2 ARG 8 1.146 -1.041 -7.022 50 HA PRO 9 HA PRO 9 1.965 -4.798 2.678 51 HB2 PRO 9 2HB PRO 9 3.964 -6.054 1.339 52 HB3 PRO 9 1HB PRO 9 2.361 -6.775 1.584 53 HG2 PRO 9 2HG PRO 9 3.565 -5.671 -0.852 54 HG3 PRO 9 1HG PRO 9 2.235 -6.827 -0.672 55 HD2 PRO 9 2HD PRO 9 2.048 -4.021 -1.219 56 HD3 PRO 9 1HD PRO 9 0.724 -5.182 -0.973 57 H GLY 10 H GLY 10 2.521 -2.184 1.102 58 HA2 GLY 10 2HA GLY 10 4.880 -1.488 2.581 59 HA3 GLY 10 1HA GLY 10 5.330 -1.828 0.915 Start of MODEL 6 1 H1 MET 1 H MET 1 2.469 -0.038 1.602 2 HA MET 1 HA MET 1 3.183 2.739 0.679 3 HB2 MET 1 2HB MET 1 0.759 1.061 0.324 4 HB3 MET 1 1HB MET 1 0.543 2.799 0.404 5 HG2 MET 1 2HG MET 1 2.377 1.299 -1.499 6 HG3 MET 1 1HG MET 1 0.831 2.030 -1.931 7 HE1 MET 1 3HE MET 1 4.122 2.162 -2.447 8 HE2 MET 1 1HE MET 1 4.531 3.838 -2.836 9 HE3 MET 1 2HE MET 1 3.253 3.010 -3.723 10 H ASP 2 H ASP 2 1.385 0.761 3.029 11 HA ASP 2 HA ASP 2 0.906 1.245 5.312 12 HB2 ASP 2 2HB ASP 2 3.039 2.923 4.599 13 HB3 ASP 2 1HB ASP 2 1.837 4.013 5.301 14 H CYS 3 H CYS 3 -0.254 2.681 2.601 15 HA CYS 3 HA CYS 3 -2.065 4.680 3.753 16 HB2 CYS 3 2HB CYS 3 -1.586 3.378 1.066 17 HB3 CYS 3 1HB CYS 3 -2.852 4.581 1.309 18 HG CYS 3 HG CYS 3 -0.002 5.415 2.172 19 H SER 4 H SER 4 -3.954 3.188 1.542 20 HA SER 4 HA SER 4 -5.098 1.166 3.416 21 HB2 SER 4 2HB SER 4 -6.689 2.724 3.903 22 HB3 SER 4 1HB SER 4 -6.165 3.772 2.587 23 HG SER 4 HG SER 4 -8.209 3.043 2.103 24 H GLY 5 H GLY 5 -6.197 2.625 0.364 25 HA2 GLY 5 2HA GLY 5 -6.316 -0.088 -0.875 26 HA3 GLY 5 1HA GLY 5 -7.062 1.378 -1.538 27 H CYS 6 H CYS 6 -3.912 0.029 -0.691 28 HA CYS 6 HA CYS 6 -2.338 0.149 -2.890 29 HB2 CYS 6 2HB CYS 6 -3.215 2.837 -2.023 30 HB3 CYS 6 1HB CYS 6 -1.490 2.659 -2.320 31 HG CYS 6 HG CYS 6 -2.637 1.484 -4.706 32 H SER 7 H SER 7 -2.967 0.955 0.369 33 HA SER 7 HA SER 7 -0.580 1.511 1.604 34 HB2 SER 7 2HB SER 7 -3.074 0.836 2.309 35 HB3 SER 7 1HB SER 7 -2.270 -0.691 2.619 36 HG SER 7 HG SER 7 -1.100 0.214 4.182 37 H ARG 8 H ARG 8 -1.921 -1.333 0.335 38 HA ARG 8 HA ARG 8 -1.070 -3.562 0.125 39 HB2 ARG 8 2HB ARG 8 0.999 -1.665 -1.038 40 HB3 ARG 8 1HB ARG 8 0.579 -3.256 -1.655 41 HG2 ARG 8 2HG ARG 8 -1.683 -1.437 -1.357 42 HG3 ARG 8 1HG ARG 8 -0.515 -0.998 -2.598 43 HD2 ARG 8 2HD ARG 8 -0.828 -3.749 -2.787 44 HD3 ARG 8 1HD ARG 8 -2.462 -3.098 -2.556 45 HE ARG 8 HE ARG 8 -1.364 -1.353 -4.382 46 HH11 ARG 8 1HH2 ARG 8 -3.472 -3.503 -5.009 47 HH12 ARG 8 2HH2 ARG 8 -2.730 -4.295 -6.359 48 HH21 ARG 8 1HH1 ARG 8 0.401 -2.921 -5.782 49 HH22 ARG 8 2HH1 ARG 8 -0.537 -3.966 -6.796 50 HA PRO 9 HA PRO 9 2.472 -4.163 2.714 51 HB2 PRO 9 2HB PRO 9 4.338 -5.547 1.288 52 HB3 PRO 9 1HB PRO 9 2.786 -6.259 1.773 53 HG2 PRO 9 2HG PRO 9 3.713 -5.446 -0.873 54 HG3 PRO 9 1HG PRO 9 2.376 -6.519 -0.425 55 HD2 PRO 9 2HD PRO 9 2.258 -3.743 -1.205 56 HD3 PRO 9 1HD PRO 9 0.912 -4.846 -0.827 57 H GLY 10 H GLY 10 2.665 -1.914 0.423 58 HA2 GLY 10 2HA GLY 10 5.385 -1.080 1.349 59 HA3 GLY 10 1HA GLY 10 5.127 -1.214 -0.384 Start of MODEL 7 1 H1 MET 1 H MET 1 2.402 -0.365 1.533 2 HA MET 1 HA MET 1 3.425 2.177 0.308 3 HB2 MET 1 2HB MET 1 0.838 0.748 -0.133 4 HB3 MET 1 1HB MET 1 0.888 2.491 -0.326 5 HG2 MET 1 2HG MET 1 2.778 0.551 -1.692 6 HG3 MET 1 1HG MET 1 1.291 1.146 -2.432 7 HE1 MET 1 3HE MET 1 1.383 2.604 -4.043 8 HE2 MET 1 1HE MET 1 2.154 4.194 -4.088 9 HE3 MET 1 2HE MET 1 0.866 3.869 -2.931 10 H ASP 2 H ASP 2 1.457 0.625 2.801 11 HA ASP 2 HA ASP 2 1.028 1.381 5.007 12 HB2 ASP 2 2HB ASP 2 3.267 2.593 4.354 13 HB3 ASP 2 1HB ASP 2 2.241 4.031 4.311 14 H CYS 3 H CYS 3 -0.438 2.637 2.315 15 HA CYS 3 HA CYS 3 -1.905 4.862 3.590 16 HB2 CYS 3 2HB CYS 3 -1.308 4.804 1.199 17 HB3 CYS 3 1HB CYS 3 -2.286 3.352 0.987 18 HG CYS 3 HG CYS 3 -3.802 5.800 2.103 19 H SER 4 H SER 4 -3.919 2.817 1.726 20 HA SER 4 HA SER 4 -5.070 1.307 3.989 21 HB2 SER 4 2HB SER 4 -6.001 3.879 3.263 22 HB3 SER 4 1HB SER 4 -7.165 2.749 2.577 23 HG SER 4 HG SER 4 -7.736 3.218 4.699 24 H GLY 5 H GLY 5 -6.279 2.452 0.867 25 HA2 GLY 5 2HA GLY 5 -6.313 -0.371 -0.163 26 HA3 GLY 5 1HA GLY 5 -7.441 0.891 -0.708 27 H CYS 6 H CYS 6 -4.033 0.021 -0.540 28 HA CYS 6 HA CYS 6 -2.948 0.576 -2.969 29 HB2 CYS 6 2HB CYS 6 -3.975 3.001 -1.628 30 HB3 CYS 6 1HB CYS 6 -2.325 3.113 -2.225 31 HG CYS 6 HG CYS 6 -4.108 3.776 -4.141 32 H SER 7 H SER 7 -3.017 0.852 0.432 33 HA SER 7 HA SER 7 -0.319 1.516 1.019 34 HB2 SER 7 2HB SER 7 -2.256 1.629 2.529 35 HB3 SER 7 1HB SER 7 -2.378 -0.110 2.490 36 HG SER 7 HG SER 7 -1.192 0.475 4.293 37 H ARG 8 H ARG 8 -2.135 -1.207 0.062 38 HA ARG 8 HA ARG 8 -1.568 -3.535 -0.093 39 HB2 ARG 8 2HB ARG 8 1.017 -2.710 -1.205 40 HB3 ARG 8 1HB ARG 8 -0.367 -3.411 -2.042 41 HG2 ARG 8 2HG ARG 8 -1.408 -1.104 -1.814 42 HG3 ARG 8 1HG ARG 8 0.207 -0.565 -1.357 43 HD2 ARG 8 2HD ARG 8 -0.733 -1.658 -3.985 44 HD3 ARG 8 1HD ARG 8 0.183 -0.177 -3.653 45 HE ARG 8 HE ARG 8 1.934 -2.004 -2.742 46 HH11 ARG 8 1HH2 ARG 8 0.116 -3.876 -4.501 47 HH12 ARG 8 2HH2 ARG 8 1.130 -4.021 -5.898 48 HH21 ARG 8 1HH1 ARG 8 3.190 -1.379 -5.007 49 HH22 ARG 8 2HH1 ARG 8 2.870 -2.608 -6.185 50 HA PRO 9 HA PRO 9 1.762 -4.476 2.683 51 HB2 PRO 9 2HB PRO 9 3.443 -6.194 1.402 52 HB3 PRO 9 1HB PRO 9 1.794 -6.636 1.883 53 HG2 PRO 9 2HG PRO 9 2.885 -6.181 -0.780 54 HG3 PRO 9 1HG PRO 9 1.366 -6.959 -0.305 55 HD2 PRO 9 2HD PRO 9 1.795 -4.255 -1.247 56 HD3 PRO 9 1HD PRO 9 0.254 -5.080 -0.920 57 H GLY 10 H GLY 10 2.347 -2.254 0.592 58 HA2 GLY 10 2HA GLY 10 5.067 -1.738 1.567 59 HA3 GLY 10 1HA GLY 10 4.999 -2.072 -0.160 Start of MODEL 8 1 H1 MET 1 H MET 1 2.394 -0.317 1.536 2 HA MET 1 HA MET 1 3.394 2.251 0.343 3 HB2 MET 1 2HB MET 1 0.828 0.792 -0.129 4 HB3 MET 1 1HB MET 1 0.856 2.538 -0.303 5 HG2 MET 1 2HG MET 1 2.776 0.634 -1.678 6 HG3 MET 1 1HG MET 1 1.288 1.224 -2.421 7 HE1 MET 1 3HE MET 1 0.918 3.794 -3.234 8 HE2 MET 1 1HE MET 1 1.657 2.495 -4.181 9 HE3 MET 1 2HE MET 1 2.338 4.119 -4.224 10 H ASP 2 H ASP 2 1.432 0.648 2.809 11 HA ASP 2 HA ASP 2 0.983 1.377 5.020 12 HB2 ASP 2 2HB ASP 2 3.186 2.718 4.266 13 HB3 ASP 2 1HB ASP 2 2.085 4.083 4.486 14 H CYS 3 H CYS 3 -0.489 2.641 2.333 15 HA CYS 3 HA CYS 3 -1.995 4.830 3.622 16 HB2 CYS 3 2HB CYS 3 -1.390 4.806 1.234 17 HB3 CYS 3 1HB CYS 3 -2.339 3.338 1.004 18 HG CYS 3 HG CYS 3 -3.600 5.817 0.563 19 H SER 4 H SER 4 -3.966 2.766 1.730 20 HA SER 4 HA SER 4 -5.104 1.218 3.972 21 HB2 SER 4 2HB SER 4 -6.262 3.686 2.779 22 HB3 SER 4 1HB SER 4 -7.386 2.345 2.985 23 HG SER 4 HG SER 4 -7.082 2.405 5.128 24 H GLY 5 H GLY 5 -6.317 2.379 0.858 25 HA2 GLY 5 2HA GLY 5 -6.304 -0.432 -0.204 26 HA3 GLY 5 1HA GLY 5 -7.448 0.819 -0.741 27 H CYS 6 H CYS 6 -4.028 0.001 -0.567 28 HA CYS 6 HA CYS 6 -2.942 0.601 -2.985 29 HB2 CYS 6 2HB CYS 6 -4.011 2.992 -1.617 30 HB3 CYS 6 1HB CYS 6 -2.360 3.137 -2.203 31 HG CYS 6 HG CYS 6 -4.791 3.249 -3.965 32 H SER 7 H SER 7 -3.030 0.840 0.419 33 HA SER 7 HA SER 7 -0.343 1.533 1.028 34 HB2 SER 7 2HB SER 7 -2.290 1.602 2.527 35 HB3 SER 7 1HB SER 7 -2.389 -0.137 2.470 36 HG SER 7 HG SER 7 -1.079 0.015 4.121 37 H ARG 8 H ARG 8 -2.120 -1.206 0.035 38 HA ARG 8 HA ARG 8 -1.519 -3.524 -0.142 39 HB2 ARG 8 2HB ARG 8 1.063 -2.654 -1.230 40 HB3 ARG 8 1HB ARG 8 -0.307 -3.364 -2.082 41 HG2 ARG 8 2HG ARG 8 -1.379 -1.073 -1.836 42 HG3 ARG 8 1HG ARG 8 0.227 -0.518 -1.367 43 HD2 ARG 8 2HD ARG 8 -0.696 -1.587 -4.010 44 HD3 ARG 8 1HD ARG 8 0.216 -0.108 -3.657 45 HE ARG 8 HE ARG 8 2.036 -1.818 -2.828 46 HH11 ARG 8 1HH1 ARG 8 0.338 -4.101 -3.965 47 HH12 ARG 8 2HH1 ARG 8 1.130 -4.371 -5.483 48 HH21 ARG 8 1HH2 ARG 8 2.850 -1.361 -5.423 49 HH22 ARG 8 2HH2 ARG 8 2.552 -2.820 -6.307 50 HA PRO 9 HA PRO 9 1.807 -4.447 2.644 51 HB2 PRO 9 2HB PRO 9 3.518 -6.132 1.357 52 HB3 PRO 9 1HB PRO 9 1.871 -6.599 1.823 53 HG2 PRO 9 2HG PRO 9 2.972 -6.104 -0.827 54 HG3 PRO 9 1HG PRO 9 1.461 -6.907 -0.369 55 HD2 PRO 9 2HD PRO 9 1.858 -4.188 -1.284 56 HD3 PRO 9 1HD PRO 9 0.327 -5.037 -0.973 57 H GLY 10 H GLY 10 2.373 -2.197 0.581 58 HA2 GLY 10 2HA GLY 10 5.080 -1.655 1.578 59 HA3 GLY 10 1HA GLY 10 5.027 -1.972 -0.153 Start of MODEL 9 1 H1 MET 1 H MET 1 2.401 -0.340 1.528 2 HA MET 1 HA MET 1 3.408 2.205 0.293 3 HB2 MET 1 2HB MET 1 0.830 0.757 -0.141 4 HB3 MET 1 1HB MET 1 0.868 2.499 -0.341 5 HG2 MET 1 2HG MET 1 2.763 0.561 -1.702 6 HG3 MET 1 1HG MET 1 1.278 1.156 -2.443 7 HE1 MET 1 3HE MET 1 1.157 4.504 -2.362 8 HE2 MET 1 1HE MET 1 0.718 2.996 -3.176 9 HE3 MET 1 2HE MET 1 1.801 4.143 -3.961 10 H ASP 2 H ASP 2 1.449 0.649 2.792 11 HA ASP 2 HA ASP 2 1.016 1.411 4.996 12 HB2 ASP 2 2HB ASP 2 3.229 2.719 4.217 13 HB3 ASP 2 1HB ASP 2 2.143 4.098 4.416 14 H CYS 3 H CYS 3 -0.457 2.649 2.300 15 HA CYS 3 HA CYS 3 -1.937 4.871 3.564 16 HB2 CYS 3 2HB CYS 3 -1.347 4.807 1.174 17 HB3 CYS 3 1HB CYS 3 -2.307 3.342 0.971 18 HG CYS 3 HG CYS 3 -3.456 6.194 1.402 19 H SER 4 H SER 4 -3.934 2.793 1.715 20 HA SER 4 HA SER 4 -5.075 1.292 3.987 21 HB2 SER 4 2HB SER 4 -6.007 3.850 3.348 22 HB3 SER 4 1HB SER 4 -7.132 2.783 2.515 23 HG SER 4 HG SER 4 -7.014 3.367 5.098 24 H GLY 5 H GLY 5 -6.296 2.416 0.860 25 HA2 GLY 5 2HA GLY 5 -6.313 -0.412 -0.157 26 HA3 GLY 5 1HA GLY 5 -7.450 0.840 -0.707 27 H CYS 6 H CYS 6 -4.036 -0.005 -0.538 28 HA CYS 6 HA CYS 6 -2.958 0.547 -2.971 29 HB2 CYS 6 2HB CYS 6 -3.999 2.969 -1.639 30 HB3 CYS 6 1HB CYS 6 -2.350 3.090 -2.237 31 HG CYS 6 HG CYS 6 -4.818 3.124 -3.985 32 H SER 7 H SER 7 -3.025 0.838 0.429 33 HA SER 7 HA SER 7 -0.330 1.522 1.011 34 HB2 SER 7 2HB SER 7 -2.266 1.628 2.521 35 HB3 SER 7 1HB SER 7 -2.380 -0.111 2.490 36 HG SER 7 HG SER 7 -1.195 0.749 4.306 37 H ARG 8 H ARG 8 -2.130 -1.218 0.068 38 HA ARG 8 HA ARG 8 -1.546 -3.543 -0.077 39 HB2 ARG 8 2HB ARG 8 1.033 -2.706 -1.195 40 HB3 ARG 8 1HB ARG 8 -0.347 -3.419 -2.028 41 HG2 ARG 8 2HG ARG 8 -1.403 -1.119 -1.808 42 HG3 ARG 8 1HG ARG 8 0.210 -0.567 -1.357 43 HD2 ARG 8 2HD ARG 8 -0.733 -1.672 -3.978 44 HD3 ARG 8 1HD ARG 8 0.185 -0.190 -3.654 45 HE ARG 8 HE ARG 8 1.908 -2.071 -2.726 46 HH11 ARG 8 1HH2 ARG 8 2.316 -0.785 -5.426 47 HH12 ARG 8 2HH2 ARG 8 2.431 -2.170 -6.460 48 HH21 ARG 8 1HH1 ARG 8 1.069 -4.351 -4.134 49 HH22 ARG 8 2HH1 ARG 8 1.724 -4.189 -5.728 50 HA PRO 9 HA PRO 9 1.792 -4.448 2.699 51 HB2 PRO 9 2HB PRO 9 3.483 -6.163 1.425 52 HB3 PRO 9 1HB PRO 9 1.837 -6.613 1.910 53 HG2 PRO 9 2HG PRO 9 2.922 -6.163 -0.755 54 HG3 PRO 9 1HG PRO 9 1.409 -6.949 -0.275 55 HD2 PRO 9 2HD PRO 9 1.819 -4.246 -1.231 56 HD3 PRO 9 1HD PRO 9 0.284 -5.081 -0.898 57 H GLY 10 H GLY 10 2.360 -2.232 0.600 58 HA2 GLY 10 2HA GLY 10 5.078 -1.694 1.569 59 HA3 GLY 10 1HA GLY 10 5.010 -2.036 -0.157 Start of MODEL 10 1 H1 MET 1 H MET 1 2.386 -0.347 1.523 2 HA MET 1 HA MET 1 3.371 2.168 0.210 3 HB2 MET 1 2HB MET 1 0.782 0.717 -0.133 4 HB3 MET 1 1HB MET 1 0.814 2.455 -0.364 5 HG2 MET 1 2HG MET 1 2.693 0.508 -1.734 6 HG3 MET 1 1HG MET 1 1.175 1.053 -2.447 7 HE1 MET 1 3HE MET 1 0.783 2.546 -3.629 8 HE2 MET 1 1HE MET 1 2.136 3.062 -4.646 9 HE3 MET 1 2HE MET 1 1.310 4.227 -3.614 10 H ASP 2 H ASP 2 1.455 0.673 2.781 11 HA ASP 2 HA ASP 2 1.078 1.480 4.979 12 HB2 ASP 2 2HB ASP 2 3.213 2.925 3.958 13 HB3 ASP 2 1HB ASP 2 2.107 4.175 4.541 14 H CYS 3 H CYS 3 -0.455 2.658 2.293 15 HA CYS 3 HA CYS 3 -1.905 4.910 3.541 16 HB2 CYS 3 2HB CYS 3 -1.368 4.800 1.142 17 HB3 CYS 3 1HB CYS 3 -2.326 3.327 0.988 18 HG CYS 3 HG CYS 3 -3.767 5.500 0.350 19 H SER 4 H SER 4 -3.944 2.799 1.779 20 HA SER 4 HA SER 4 -5.037 1.346 4.106 21 HB2 SER 4 2HB SER 4 -6.492 3.079 4.488 22 HB3 SER 4 1HB SER 4 -6.145 3.820 2.928 23 HG SER 4 HG SER 4 -8.067 3.077 2.468 24 H GLY 5 H GLY 5 -6.324 2.401 0.983 25 HA2 GLY 5 2HA GLY 5 -6.358 -0.447 0.026 26 HA3 GLY 5 1HA GLY 5 -7.508 0.793 -0.527 27 H CYS 6 H CYS 6 -4.092 -0.049 -0.414 28 HA CYS 6 HA CYS 6 -3.064 0.455 -2.878 29 HB2 CYS 6 2HB CYS 6 -4.078 2.904 -1.571 30 HB3 CYS 6 1HB CYS 6 -2.442 3.012 -2.208 31 HG CYS 6 HG CYS 6 -3.581 2.080 -4.544 32 H SER 7 H SER 7 -3.061 0.809 0.514 33 HA SER 7 HA SER 7 -0.355 1.505 1.028 34 HB2 SER 7 2HB SER 7 -2.259 1.645 2.576 35 HB3 SER 7 1HB SER 7 -2.373 -0.095 2.584 36 HG SER 7 HG SER 7 -1.147 0.838 4.352 37 H ARG 8 H ARG 8 -2.176 -1.250 0.178 38 HA ARG 8 HA ARG 8 -1.594 -3.579 0.061 39 HB2 ARG 8 2HB ARG 8 0.966 -2.761 -1.109 40 HB3 ARG 8 1HB ARG 8 -0.425 -3.488 -1.910 41 HG2 ARG 8 2HG ARG 8 -1.477 -1.180 -1.703 42 HG3 ARG 8 1HG ARG 8 0.150 -0.625 -1.309 43 HD2 ARG 8 2HD ARG 8 -0.763 -1.955 -3.854 44 HD3 ARG 8 1HD ARG 8 -0.134 -0.309 -3.656 45 HE ARG 8 HE ARG 8 1.805 -2.086 -2.600 46 HH11 ARG 8 1HH2 ARG 8 0.976 -3.667 -5.035 47 HH12 ARG 8 2HH2 ARG 8 2.055 -3.046 -6.239 48 HH21 ARG 8 1HH1 ARG 8 2.925 -0.242 -4.392 49 HH22 ARG 8 2HH1 ARG 8 3.159 -1.107 -5.875 50 HA PRO 9 HA PRO 9 1.796 -4.429 2.795 51 HB2 PRO 9 2HB PRO 9 3.460 -6.173 1.522 52 HB3 PRO 9 1HB PRO 9 1.822 -6.610 2.049 53 HG2 PRO 9 2HG PRO 9 2.854 -6.219 -0.646 54 HG3 PRO 9 1HG PRO 9 1.349 -6.989 -0.119 55 HD2 PRO 9 2HD PRO 9 1.747 -4.307 -1.138 56 HD3 PRO 9 1HD PRO 9 0.217 -5.130 -0.761 57 H GLY 10 H GLY 10 2.322 -2.262 0.630 58 HA2 GLY 10 2HA GLY 10 5.061 -1.706 1.534 59 HA3 GLY 10 1HA GLY 10 4.957 -2.084 -0.181 Start of MODEL 11 1 H1 MET 1 H MET 1 2.349 -0.337 1.742 2 HA MET 1 HA MET 1 3.400 2.137 0.383 3 HB2 MET 1 2HB MET 1 0.824 0.698 -0.013 4 HB3 MET 1 1HB MET 1 0.873 2.433 -0.271 5 HG2 MET 1 2HG MET 1 2.662 0.369 -1.595 6 HG3 MET 1 1HG MET 1 1.293 1.178 -2.359 7 HE1 MET 1 3HE MET 1 1.690 2.244 -3.918 8 HE2 MET 1 1HE MET 1 3.281 2.801 -4.454 9 HE3 MET 1 2HE MET 1 2.112 3.950 -3.808 10 H ASP 2 H ASP 2 1.279 0.800 2.899 11 HA ASP 2 HA ASP 2 0.734 1.777 5.004 12 HB2 ASP 2 2HB ASP 2 2.979 3.011 4.417 13 HB3 ASP 2 1HB ASP 2 1.916 4.376 4.058 14 H CYS 3 H CYS 3 -0.318 2.739 1.993 15 HA CYS 3 HA CYS 3 -2.271 4.780 2.915 16 HB2 CYS 3 2HB CYS 3 -0.989 3.851 0.473 17 HB3 CYS 3 1HB CYS 3 -2.722 4.100 0.260 18 HG CYS 3 HG CYS 3 -2.381 6.577 1.159 19 H SER 4 H SER 4 -2.844 2.329 4.137 20 HA SER 4 HA SER 4 -4.382 0.499 4.227 21 HB2 SER 4 2HB SER 4 -5.531 2.476 5.058 22 HB3 SER 4 1HB SER 4 -5.960 2.957 3.418 23 HG SER 4 HG SER 4 -6.724 0.504 4.628 24 H GLY 5 H GLY 5 -6.424 2.003 1.849 25 HA2 GLY 5 2HA GLY 5 -6.283 -0.396 0.133 26 HA3 GLY 5 1HA GLY 5 -7.391 0.972 -0.087 27 H CYS 6 H CYS 6 -3.992 0.089 -0.200 28 HA CYS 6 HA CYS 6 -3.060 0.980 -2.617 29 HB2 CYS 6 2HB CYS 6 -3.993 3.157 -0.860 30 HB3 CYS 6 1HB CYS 6 -2.360 3.363 -1.481 31 HG CYS 6 HG CYS 6 -4.425 2.655 -3.649 32 H SER 7 H SER 7 -2.961 0.926 0.808 33 HA SER 7 HA SER 7 -0.205 1.348 1.355 34 HB2 SER 7 2HB SER 7 -1.514 1.406 3.243 35 HB3 SER 7 1HB SER 7 -2.651 0.260 2.586 36 HG SER 7 HG SER 7 -0.618 -0.145 4.278 37 H ARG 8 H ARG 8 -2.192 -1.225 0.282 38 HA ARG 8 HA ARG 8 -1.683 -3.550 -0.078 39 HB2 ARG 8 2HB ARG 8 0.898 -2.720 -1.197 40 HB3 ARG 8 1HB ARG 8 -0.522 -3.325 -2.049 41 HG2 ARG 8 2HG ARG 8 -1.482 -0.991 -1.601 42 HG3 ARG 8 1HG ARG 8 0.178 -0.550 -1.208 43 HD2 ARG 8 2HD ARG 8 -0.964 -1.418 -3.836 44 HD3 ARG 8 1HD ARG 8 0.051 -0.013 -3.464 45 HE ARG 8 HE ARG 8 1.694 -2.080 -2.764 46 HH11 ARG 8 1HH1 ARG 8 -0.220 -1.386 -5.555 47 HH12 ARG 8 2HH1 ARG 8 0.805 -2.268 -6.635 48 HH21 ARG 8 1HH2 ARG 8 3.021 -3.256 -4.161 49 HH22 ARG 8 2HH2 ARG 8 2.637 -3.326 -5.847 50 HA PRO 9 HA PRO 9 1.665 -4.660 2.613 51 HB2 PRO 9 2HB PRO 9 3.404 -6.260 1.252 52 HB3 PRO 9 1HB PRO 9 1.757 -6.764 1.679 53 HG2 PRO 9 2HG PRO 9 2.873 -6.116 -0.932 54 HG3 PRO 9 1HG PRO 9 1.364 -6.951 -0.529 55 HD2 PRO 9 2HD PRO 9 1.752 -4.184 -1.288 56 HD3 PRO 9 1HD PRO 9 0.222 -5.057 -1.039 57 H GLY 10 H GLY 10 2.289 -2.309 0.635 58 HA2 GLY 10 2HA GLY 10 4.894 -1.757 1.837 59 HA3 GLY 10 1HA GLY 10 5.016 -2.100 0.116 Start of MODEL 12 1 H1 MET 1 H MET 1 2.322 -0.293 1.743 2 HA MET 1 HA MET 1 3.341 2.244 0.485 3 HB2 MET 1 2HB MET 1 0.811 0.753 -0.033 4 HB3 MET 1 1HB MET 1 0.841 2.492 -0.264 5 HG2 MET 1 2HG MET 1 2.714 0.479 -1.548 6 HG3 MET 1 1HG MET 1 1.353 1.262 -2.351 7 HE1 MET 1 3HE MET 1 3.700 2.313 -4.266 8 HE2 MET 1 1HE MET 1 2.793 3.825 -4.115 9 HE3 MET 1 2HE MET 1 1.961 2.278 -3.989 10 H ASP 2 H ASP 2 1.155 0.765 2.867 11 HA ASP 2 HA ASP 2 0.494 1.647 4.978 12 HB2 ASP 2 2HB ASP 2 2.737 3.061 4.304 13 HB3 ASP 2 1HB ASP 2 1.541 4.356 4.430 14 H CYS 3 H CYS 3 -0.411 2.765 1.968 15 HA CYS 3 HA CYS 3 -2.386 4.787 2.854 16 HB2 CYS 3 2HB CYS 3 -1.070 3.830 0.439 17 HB3 CYS 3 1HB CYS 3 -2.795 4.097 0.194 18 HG CYS 3 HG CYS 3 -2.055 6.475 -0.064 19 H SER 4 H SER 4 -3.050 2.425 4.108 20 HA SER 4 HA SER 4 -4.588 0.609 4.209 21 HB2 SER 4 2HB SER 4 -6.098 3.045 3.236 22 HB3 SER 4 1HB SER 4 -6.892 1.609 3.876 23 HG SER 4 HG SER 4 -5.561 3.619 5.168 24 H GLY 5 H GLY 5 -6.530 1.947 1.671 25 HA2 GLY 5 2HA GLY 5 -6.207 -0.503 0.046 26 HA3 GLY 5 1HA GLY 5 -7.389 0.789 -0.248 27 H CYS 6 H CYS 6 -3.976 0.025 -0.314 28 HA CYS 6 HA CYS 6 -3.024 0.960 -2.698 29 HB2 CYS 6 2HB CYS 6 -4.032 3.111 -0.941 30 HB3 CYS 6 1HB CYS 6 -2.401 3.357 -1.552 31 HG CYS 6 HG CYS 6 -4.584 2.665 -3.653 32 H SER 7 H SER 7 -2.991 0.893 0.735 33 HA SER 7 HA SER 7 -0.246 1.383 1.312 34 HB2 SER 7 2HB SER 7 -1.844 1.450 3.058 35 HB3 SER 7 1HB SER 7 -2.539 -0.073 2.570 36 HG SER 7 HG SER 7 -1.237 -0.420 4.353 37 H ARG 8 H ARG 8 -2.155 -1.229 0.198 38 HA ARG 8 HA ARG 8 -1.593 -3.541 -0.165 39 HB2 ARG 8 2HB ARG 8 0.992 -2.647 -1.233 40 HB3 ARG 8 1HB ARG 8 -0.398 -3.284 -2.113 41 HG2 ARG 8 2HG ARG 8 -1.422 -0.975 -1.673 42 HG3 ARG 8 1HG ARG 8 0.219 -0.497 -1.249 43 HD2 ARG 8 2HD ARG 8 -0.868 -1.346 -3.899 44 HD3 ARG 8 1HD ARG 8 0.151 0.047 -3.495 45 HE ARG 8 HE ARG 8 1.901 -1.820 -2.885 46 HH11 ARG 8 1HH1 ARG 8 0.183 -1.231 -5.737 47 HH12 ARG 8 2HH1 ARG 8 0.801 -2.608 -6.589 48 HH21 ARG 8 1HH2 ARG 8 2.428 -3.921 -3.823 49 HH22 ARG 8 2HH2 ARG 8 2.072 -4.130 -5.505 50 HA PRO 9 HA PRO 9 1.730 -4.616 2.569 51 HB2 PRO 9 2HB PRO 9 3.518 -6.170 1.218 52 HB3 PRO 9 1HB PRO 9 1.874 -6.708 1.618 53 HG2 PRO 9 2HG PRO 9 3.014 -6.014 -0.972 54 HG3 PRO 9 1HG PRO 9 1.518 -6.885 -0.598 55 HD2 PRO 9 2HD PRO 9 1.854 -4.106 -1.331 56 HD3 PRO 9 1HD PRO 9 0.341 -5.011 -1.102 57 H GLY 10 H GLY 10 2.328 -2.232 0.628 58 HA2 GLY 10 2HA GLY 10 4.917 -1.648 1.856 59 HA3 GLY 10 1HA GLY 10 5.051 -1.957 0.128 Start of MODEL 13 1 H1 MET 1 H MET 1 2.326 -0.519 1.811 2 HA MET 1 HA MET 1 3.385 2.084 0.742 3 HB2 MET 1 2HB MET 1 0.842 0.662 0.098 4 HB3 MET 1 1HB MET 1 0.908 2.410 -0.037 5 HG2 MET 1 2HG MET 1 2.754 0.427 -1.404 6 HG3 MET 1 1HG MET 1 1.426 1.288 -2.181 7 HE1 MET 1 3HE MET 1 1.966 2.663 -3.712 8 HE2 MET 1 1HE MET 1 3.637 2.155 -3.993 9 HE3 MET 1 2HE MET 1 3.249 3.865 -3.826 10 H ASP 2 H ASP 2 1.112 0.468 2.956 11 HA ASP 2 HA ASP 2 0.420 1.183 5.110 12 HB2 ASP 2 2HB ASP 2 1.860 2.626 6.116 13 HB3 ASP 2 1HB ASP 2 2.738 2.578 4.587 14 H CYS 3 H CYS 3 -0.388 2.599 2.200 15 HA CYS 3 HA CYS 3 -2.294 4.620 3.202 16 HB2 CYS 3 2HB CYS 3 -1.006 3.759 0.750 17 HB3 CYS 3 1HB CYS 3 -2.730 4.032 0.504 18 HG CYS 3 HG CYS 3 -1.668 6.368 0.234 19 H SER 4 H SER 4 -3.027 2.232 4.351 20 HA SER 4 HA SER 4 -4.638 0.493 4.416 21 HB2 SER 4 2HB SER 4 -6.909 1.572 4.050 22 HB3 SER 4 1HB SER 4 -5.835 2.456 5.130 23 HG SER 4 HG SER 4 -6.689 3.885 3.635 24 H GLY 5 H GLY 5 -6.499 1.916 1.868 25 HA2 GLY 5 2HA GLY 5 -6.172 -0.505 0.194 26 HA3 GLY 5 1HA GLY 5 -7.357 0.790 -0.075 27 H CYS 6 H CYS 6 -3.952 0.010 -0.173 28 HA CYS 6 HA CYS 6 -3.000 1.038 -2.516 29 HB2 CYS 6 2HB CYS 6 -3.976 3.123 -0.665 30 HB3 CYS 6 1HB CYS 6 -2.345 3.376 -1.272 31 HG CYS 6 HG CYS 6 -4.014 4.439 -3.014 32 H SER 7 H SER 7 -2.947 0.809 0.914 33 HA SER 7 HA SER 7 -0.184 1.242 1.474 34 HB2 SER 7 2HB SER 7 -1.927 1.229 3.166 35 HB3 SER 7 1HB SER 7 -2.343 -0.412 2.749 36 HG SER 7 HG SER 7 -0.655 -1.112 3.818 37 H ARG 8 H ARG 8 -2.140 -1.283 0.255 38 HA ARG 8 HA ARG 8 -1.620 -3.580 -0.233 39 HB2 ARG 8 2HB ARG 8 0.976 -2.672 -1.264 40 HB3 ARG 8 1HB ARG 8 -0.424 -3.247 -2.169 41 HG2 ARG 8 2HG ARG 8 -1.416 -0.948 -1.608 42 HG3 ARG 8 1HG ARG 8 0.236 -0.515 -1.176 43 HD2 ARG 8 2HD ARG 8 -0.886 -1.223 -3.854 44 HD3 ARG 8 1HD ARG 8 0.151 0.139 -3.392 45 HE ARG 8 HE ARG 8 1.762 -1.985 -2.818 46 HH11 ARG 8 1HH2 ARG 8 0.958 -0.288 -5.549 47 HH12 ARG 8 2HH2 ARG 8 1.475 -1.487 -6.686 48 HH21 ARG 8 1HH1 ARG 8 1.949 -3.942 -4.282 49 HH22 ARG 8 2HH1 ARG 8 2.036 -3.556 -5.969 50 HA PRO 9 HA PRO 9 1.695 -4.857 2.422 51 HB2 PRO 9 2HB PRO 9 3.452 -6.361 0.979 52 HB3 PRO 9 1HB PRO 9 1.803 -6.896 1.360 53 HG2 PRO 9 2HG PRO 9 2.940 -6.079 -1.195 54 HG3 PRO 9 1HG PRO 9 1.436 -6.954 -0.861 55 HD2 PRO 9 2HD PRO 9 1.796 -4.146 -1.451 56 HD3 PRO 9 1HD PRO 9 0.274 -5.044 -1.249 57 H GLY 10 H GLY 10 2.312 -2.376 0.617 58 HA2 GLY 10 2HA GLY 10 4.925 -1.906 1.844 59 HA3 GLY 10 1HA GLY 10 5.033 -2.111 0.100