*HEADER TOXIN 13-AUG-08 SMS20033 *TITLE SOLUTION STRUCTURE OF DICARBA-IMI: AN ALPHA-CONOTOXIN WITH A NON- *TITLE 2 REDUCIBLE CYSTINE ANALOGUE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ALPHA-CONOTOXIN IMI; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: DICARBA-IMI, ALPHA-CTX IMI; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: (2,8)-DICARBA-(3,12)-CYSTINO A-IMI *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: CONUS IMPERIALIS; *SOURCE 4 ORGANISM_COMMON: IMPERIAL CONE; *SOURCE 5 ORGANISM_TAXID: 35631; *SOURCE 6 OTHER_DETAILS: FMOC SOLID-PHASE PEPTIDE SYNTHESIS *KEYWDS CONOTOXIN, DICARBA BRIDGE, TOXIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR C.A.MACRAILD, J.ILLESINGHE, B.VAN LIEROP, A.J.ROBINSON, R.S.NORTON assign (resid 2 and name HN ) (resid 3 and name HN ) 4.11 2.31 0 assign (resid 2 and name HA ) (resid 3 and name HN ) 3.27 1.47 0 !assign (resid 2 and name HA ) (resid 8 and name HA ) 5.5 3.7 0 assign (resid 2 and name HA ) (resid 8 and name HG ) 5.5 3.7 0 assign (resid 2 and name HB* ) (resid 5 and name HB2 ) 6.37 4.57 0 assign (resid 2 and name HB* ) (resid 8 and name HG ) 4.28 2.48 0 assign (resid 2 and name HG ) (resid 5 and name HB1 ) 5.22 3.42 0 assign (resid 2 and name HG ) (resid 8 and name HA ) 5.41 3.61 0 assign (resid 2 and name HG ) (resid 8 and name HB* ) 4.48 2.68 0 !assign (resid 2 and name HG ) (resid 8 and name HG ) 2.4 0.6 0 assign (resid 2 and name HG ) ((resid 9 and name HN) or (resid 5 and name HN)) 5.5 3.7 0 !assign (resid 2 and name HG ) (resid 10 and name HB2 ) 5.5 3.7 0 assign (resid 3 and name HN ) (resid 3 and name HB2 ) 3.08 1.28 0 assign (resid 3 and name HN ) (resid 3 and name HB1 ) 3.73 1.93 0 assign (resid 3 and name HN ) (resid 4 and name HN ) 3.98 2.18 0 !assign (resid 3 and name HA ) (resid 3 and name HB2 ) 2.8 1 0 !assign (resid 3 and name HA ) (resid 3 and name HB1 ) 2.68 0.88 0 assign (resid 3 and name HA ) (resid 8 and name HB* ) 4.76 2.96 0 assign (resid 3 and name HA ) (resid 9 and name HA ) 3.3 1.5 0 assign (resid 3 and name HA ) (resid 9 and name HB* ) 6.53 4.73 0 assign (resid 3 and name HA ) (resid 12 and name HB2 ) 4.79 2.99 0 assign (resid 3 and name HA ) (resid 12 and name HB1 ) 4.79 2.99 0 assign (resid 3 and name HB2 ) (resid 4 and name HN ) 4.11 2.31 0 assign (resid 3 and name HB2 ) (resid 10 and name HD1 ) 5.41 3.61 0 assign (resid 3 and name HB2 ) (resid 10 and name HZ2 ) 6.38 4.58 0 assign (resid 3 and name HB2 ) (resid 12 and name HA ) 4.97 3.17 0 assign (resid 3 and name HB1 ) (resid 12 and name HA ) 4.35 2.55 0 assign (resid 4 and name HN ) (resid 5 and name HN ) 3.11 1.31 0 assign (resid 4 and name HN ) (resid 5 and name HB1 ) 4.48 2.68 0 assign ((resid 4 and name HA ) or (resid 6 and name HA )) ((resid 5 and name HN ) or (resid 9 and name HN )) 3.27 1.47 0 assign ((resid 4 and name HB* ) or (resid 6 and name HD* )) (resid 5 and name HB1 ) 5.45 3.65 0 assign ((resid 4 and name HB* ) or (resid 6 and name HD* )) (resid 5 and name HB2 ) 4.8 3 0 assign ((resid 5 and name HN ) or (resid 9 and name HN )) (resid 5 and name HB1 ) 2.83 1.03 0 assign ((resid 5 and name HN ) or (resid 9 and name HN )) (resid 5 and name HB2 ) 3.02 1.22 0 assign (resid 5 and name HN ) (resid 6 and name HD* ) 6.38 4.58 0 assign (resid 5 and name HA ) (resid 7 and name HN ) 3.8 2 0 assign (resid 5 and name HB1 ) (resid 8 and name HN ) 3.7 1.9 0 assign (resid 5 and name HB1 ) (resid 8 and name HB* ) 3.58 1.78 0 assign (resid 5 and name HB1 ) (resid 8 and name HG ) 5.03 3.23 0 assign (resid 5 and name HB2 ) (resid 6 and name HD* ) 5.07 3.27 0 assign (resid 6 and name HA ) (resid 8 and name HN ) 4.54 2.74 0 assign (resid 6 and name HB* ) (resid 7 and name HN ) 4.1 2.3 0 assign (resid 7 and name HN ) (resid 7 and name HB2 ) 3.3 1.5 0 assign (resid 7 and name HN ) (resid 7 and name HB1 ) 3.3 1.5 0 assign (resid 7 and name HN ) (resid 7 and name HB* ) 2.89 1.09 0 assign (resid 7 and name HN ) (resid 7 and name HG* ) 4.33 2.53 0 assign (resid 7 and name HN ) (resid 8 and name HN ) 2.68 0.88 0 assign (resid 7 and name HA ) (resid 7 and name HB* ) 2.76 0.96 0 assign (resid 7 and name HA ) (resid 7 and name HD* ) 6.38 4.58 0 assign (resid 7 and name HB2 ) (resid 7 and name HD2 ) 3.67 1.87 0 assign (resid 7 and name HB2 ) (resid 7 and name HD1 ) 3.67 1.87 0 assign (resid 7 and name HB2 ) (resid 8 and name HN ) 3.98 2.18 0 assign (resid 7 and name HB1 ) (resid 7 and name HD2 ) 3.67 1.87 0 assign (resid 7 and name HB1 ) (resid 7 and name HD1 ) 3.67 1.87 0 assign (resid 7 and name HB1 ) (resid 8 and name HN ) 3.98 2.18 0 assign (resid 7 and name HB* ) (resid 7 and name HD* ) 3.15 1.35 0 assign (resid 7 and name HB* ) (resid 7 and name HE ) 5.91 4.11 0 assign (resid 7 and name HB* ) (resid 8 and name HN ) 3.62 1.82 0 assign (resid 7 and name HG* ) (resid 8 and name HN ) 6.38 4.58 0 assign (resid 8 and name HN ) (resid 8 and name HB2 ) 3.39 1.59 0 assign (resid 8 and name HN ) (resid 8 and name HB1 ) 3.39 1.59 0 assign (resid 8 and name HN ) (resid 8 and name HB* ) 2.98 1.18 0 assign (resid 8 and name HN ) (resid 8 and name HG ) 4.35 2.55 0 assign (resid 8 and name HN ) (resid 9 and name HN ) 2.62 0.82 0 assign (resid 8 and name HN ) (resid 9 and name HB* ) 6.09 4.29 0 assign (resid 8 and name HA ) (resid 8 and name HB* ) 2.77 0.97 0 assign (resid 8 and name HA ) (resid 8 and name HG ) 3.61 1.81 0 assign (resid 8 and name HA ) (resid 10 and name HD1 ) 4.23 2.43 0 assign (resid 8 and name HB* ) (resid 9 and name HN ) 4.23 2.43 0 assign (resid 8 and name HG ) ((resid 9 and name HN) or (resid 5 and name NH)) 4.51 2.71 0 assign (resid 8 and name HG ) (resid 10 and name HN ) 5.5 3.7 0 assign (resid 8 and name HG ) (resid 10 and name HZ2 ) 4.88 3.08 0 assign (resid 8 and name HG ) (resid 11 and name HB* ) 6.38 4.58 0 assign ((resid 9 and name HN ) or (resid 5 and name HN )) (resid 9 and name HA ) 2.93 1.13 0 assign (resid 9 and name HN ) (resid 10 and name HN ) 3.21 1.41 0 assign (resid 9 and name HA ) (resid 10 and name HN ) 3.39 1.59 0 assign (resid 9 and name HA ) (resid 12 and name HB2 ) 4.26 2.46 0 assign (resid 9 and name HA ) (resid 12 and name HB1 ) 4.26 2.46 0 assign (resid 9 and name HA ) (resid 12 and name HB* ) 4.11 2.31 0 assign (resid 9 and name HB* ) (resid 10 and name HD1 ) 6.53 4.73 0 assign (resid 10 and name HN ) (resid 10 and name HB2 ) 3.49 1.69 0 assign (resid 10 and name HN ) (resid 10 and name HB1 ) 3.24 1.44 0 assign (resid 10 and name HN ) (resid 10 and name HD1 ) 3.83 2.03 0 assign (resid 10 and name HN ) (resid 11 and name HN ) 5.5 3.7 0 assign (resid 10 and name HA ) (resid 10 and name HB1 ) 2.83 1.03 0 assign (resid 10 and name HA ) (resid 10 and name HD1 ) 4.41 2.61 0 assign (resid 10 and name HA ) (resid 10 and name HE3 ) 4.36 2.56 0 assign (resid 10 and name HA ) (resid 11 and name HN ) 2.99 1.19 0 assign (resid 10 and name HB2 ) (resid 10 and name HD1 ) 4.3 2.5 0 assign (resid 10 and name HB2 ) (resid 10 and name HE3 ) 2.93 1.13 0 assign (resid 10 and name HB2 ) (resid 11 and name HN ) 3.95 2.15 0 assign (resid 10 and name HB1 ) (resid 10 and name HD1 ) 3.3 1.5 0 assign (resid 10 and name HB1 ) (resid 10 and name HE3 ) 4.02 2.22 0 assign (resid 10 and name HB1 ) (resid 11 and name HN ) 3.98 2.18 0 assign (resid 10 and name HD1 ) (resid 11 and name HG* ) 6.38 4.58 0 assign (resid 10 and name HE3 ) (resid 11 and name HA ) 4.97 3.17 0 assign (resid 10 and name HE3 ) (resid 12 and name HN ) 5.38 3.58 0 assign (resid 10 and name HZ2 ) (resid 11 and name HG* ) 6.38 4.58 0 assign (resid 11 and name HN ) (resid 11 and name HG* ) 6.38 4.58 0 assign (resid 11 and name HN ) (resid 12 and name HN ) 3.05 1.25 0 assign (resid 11 and name HA ) (resid 11 and name HD* ) 6.38 4.58 0 assign (resid 11 and name HA ) (resid 12 and name HN ) 2.93 1.13 0 assign (resid 11 and name HD* ) (resid 12 and name HA ) 6.38 4.58 0 assign (resid 12 and name HN ) (resid 12 and name HB2 ) 3.18 1.38 0 assign (resid 12 and name HN ) (resid 12 and name HB1 ) 3.18 1.38 0 assign (resid 12 and name HA ) (resid 12 and name HB2 ) 2.99 1.19 0 assign (resid 12 and name HA ) (resid 12 and name HB1 ) 2.99 1.19 0 ! H-bonds: assign (resid 7 and name N ) (resid 5 and name OD* ) 3.30 1.50 0 assign (resid 7 and name HN ) (resid 5 and name OD* ) 2.40 0.60 0 assign (resid 8 and name N ) (resid 5 and name O ) 3.30 1.50 0 assign (resid 8 and name HN ) (resid 5 and name O ) 2.40 0.60 0 assign (resid 2 and name C ) (resid 3 and name N ) (resid 3 and name CA) (resid 3 and name C ) 40.0 -60 30 2 assign (resid 3 and name C ) (resid 4 and name N ) (resid 4 and name CA) (resid 4 and name C ) 40.0 -120 40 2 assign (resid 7 and name C ) (resid 8 and name N ) (resid 8 and name CA) (resid 8 and name C ) 40.0 -120 40 2 assign (resid 8 and name C ) (resid 9 and name N ) (resid 9 and name CA) (resid 9 and name C ) 40.0 -60 30 2 assign (resid 9 and name C ) (resid 10 and name N ) (resid 10 and name CA) (resid 10 and name C ) 40.0 -60 30 2 assign (resid 3 and name N ) (resid 3 and name CA) (resid 3 and name CB) (resid 3 and name SG) 40.0 -60 60 2 assign (resid 5 and name N ) (resid 5 and name CA) (resid 5 and name CB) (resid 5 and name CG) 40.0 180 60 2 assign (resid 10 and name N ) (resid 10 and name CA) (resid 10 and name CB) (resid 10 and name CG) 20.0 60 60 2 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 1HT GLY 1 -4.953 5.027 0.915 2 H2 GLY 1 2HT GLY 1 -3.553 4.241 0.362 3 H3 GLY 1 3HT GLY 1 -4.385 5.315 -0.657 4 HA2 GLY 1 2HA GLY 1 -3.625 7.178 0.411 5 HA3 GLY 1 1HA GLY 1 -3.340 6.292 1.909 6 H1E 2AG 2 HG 2AG 2 -0.840 3.453 3.155 7 HB2 2AG 2 2HB 2AG 2 1.894 3.840 1.836 8 HB3 2AG 2 1HB 2AG 2 1.076 4.992 2.878 9 HA 2AG 2 HA 2AG 2 0.789 5.812 0.673 10 H 2AG 2 H 2AG 2 -1.559 4.737 1.939 11 H CYS 3 H CYS 3 -1.583 4.012 -0.571 12 HA CYS 3 HA CYS 3 -0.746 1.738 -1.769 13 HB2 CYS 3 2HB CYS 3 -2.688 3.732 -2.296 14 HB3 CYS 3 1HB CYS 3 -1.919 3.345 -3.835 15 H SER 4 H SER 4 0.795 4.775 -2.130 16 HA SER 4 HA SER 4 2.108 4.033 -4.643 17 HB2 SER 4 2HB SER 4 3.315 6.351 -3.839 18 HB3 SER 4 1HB SER 4 1.860 6.283 -4.828 19 HG SER 4 HG SER 4 0.635 6.657 -3.065 20 H ASP 5 H ASP 5 2.475 2.893 -1.727 21 HA ASP 5 HA ASP 5 5.433 2.918 -1.810 22 HB2 ASP 5 2HB ASP 5 4.520 4.214 0.100 23 HB3 ASP 5 1HB ASP 5 3.699 2.758 0.655 24 HA PRO 6 HA PRO 6 4.933 -1.467 -2.442 25 HB2 PRO 6 2HB PRO 6 7.611 -1.476 -1.081 26 HB3 PRO 6 1HB PRO 6 7.088 -2.340 -2.542 27 HG2 PRO 6 2HG PRO 6 8.553 -0.115 -2.682 28 HG3 PRO 6 1HG PRO 6 7.302 -0.489 -3.880 29 HD2 PRO 6 2HD PRO 6 7.297 1.587 -1.765 30 HD3 PRO 6 1HD PRO 6 6.352 1.503 -3.268 31 H ARG 7 H ARG 7 5.828 -0.051 0.647 32 HA ARG 7 HA ARG 7 5.123 -2.484 2.120 33 HB2 ARG 7 2HB ARG 7 6.709 -0.128 2.636 34 HB3 ARG 7 1HB ARG 7 5.507 -0.321 3.910 35 HG2 ARG 7 2HG ARG 7 6.223 -2.686 4.195 36 HG3 ARG 7 1HG ARG 7 7.468 -2.437 2.970 37 HD2 ARG 7 2HD ARG 7 8.203 -0.435 4.479 38 HD3 ARG 7 1HD ARG 7 7.276 -1.258 5.731 39 HE ARG 7 HE ARG 7 9.824 -2.074 4.674 40 HH11 ARG 7 1HH2 ARG 7 6.833 -3.131 6.055 41 HH12 ARG 7 2HH2 ARG 7 7.492 -4.593 6.710 42 HH21 ARG 7 1HH1 ARG 7 10.696 -3.989 5.530 43 HH22 ARG 7 2HH1 ARG 7 9.679 -5.079 6.412 44 H1E 2AG 8 HG 2AG 8 -0.312 1.128 2.855 45 HB2 2AG 8 2HB 2AG 8 2.421 1.756 2.314 46 HB3 2AG 8 1HB 2AG 8 1.573 1.904 0.776 47 HA 2AG 8 HA 2AG 8 1.129 -0.523 2.491 48 H 2AG 8 H 2AG 8 3.320 -0.468 0.559 49 H ALA 9 H ALA 9 1.453 -2.339 0.494 50 HA ALA 9 HA ALA 9 0.088 -1.474 -1.920 51 HB1 ALA 9 1HB ALA 9 0.481 -3.701 -2.729 52 HB2 ALA 9 2HB ALA 9 0.850 -4.284 -1.106 53 HB3 ALA 9 3HB ALA 9 1.949 -3.163 -1.913 54 H TRP 10 H TRP 10 -1.430 -1.225 0.509 55 HA TRP 10 HA TRP 10 -3.420 -3.351 0.444 56 HB2 TRP 10 2HB TRP 10 -4.341 -2.281 2.365 57 HB3 TRP 10 1HB TRP 10 -2.595 -2.293 2.572 58 HD1 TRP 10 HD TRP 10 -1.365 0.077 1.636 59 HE1 TRP 10 1HE TRP 10 -2.141 2.489 2.047 60 HE3 TRP 10 3HE TRP 10 -6.249 -0.788 2.715 61 HZ2 TRP 10 2HZ TRP 10 -4.520 3.871 2.745 62 HZ3 TRP 10 3HZ TRP 10 -7.774 1.105 3.256 63 HH2 TRP 10 HH TRP 10 -6.916 3.435 3.264 64 H ARG 11 H ARG 11 -5.690 -2.873 0.125 65 HA ARG 11 HA ARG 11 -7.317 -2.140 -1.355 66 HB2 ARG 11 2HB ARG 11 -6.337 0.229 0.181 67 HB3 ARG 11 1HB ARG 11 -7.453 0.522 -1.151 68 HG2 ARG 11 2HG ARG 11 -8.112 -1.656 0.806 69 HG3 ARG 11 1HG ARG 11 -8.366 0.019 1.294 70 HD2 ARG 11 2HD ARG 11 -9.410 -1.034 -1.335 71 HD3 ARG 11 1HD ARG 11 -10.339 -1.183 0.155 72 HE ARG 11 HE ARG 11 -9.564 1.487 -0.033 73 HH11 ARG 11 1HH2 ARG 11 -11.416 -0.824 -1.825 74 HH12 ARG 11 2HH2 ARG 11 -12.496 0.355 -2.493 75 HH21 ARG 11 1HH1 ARG 11 -10.975 3.037 -0.905 76 HH22 ARG 11 2HH1 ARG 11 -12.245 2.541 -1.973 77 H CYS 12 H CYS 12 -4.442 -2.250 -2.251 78 HA CYS 12 HA CYS 12 -4.388 -0.271 -4.410 79 HB2 CYS 12 2HB CYS 12 -2.437 -1.715 -2.867 80 HB3 CYS 12 1HB CYS 12 -2.176 -2.038 -4.572 81 HN1 NH2 13 HN1 NH2 13 -4.551 -0.866 -6.628 82 HN2 NH2 13 HN2 NH2 13 -4.972 -2.430 -7.138 Start of MODEL 2 1 H1 GLY 1 1HT GLY 1 -5.100 6.709 -0.319 2 H2 GLY 1 2HT GLY 1 -3.613 6.951 -1.104 3 H3 GLY 1 3HT GLY 1 -4.040 7.912 0.232 4 HA2 GLY 1 2HA GLY 1 -3.511 6.339 1.745 5 HA3 GLY 1 1HA GLY 1 -3.971 5.028 0.658 6 H1E 2AG 2 HG 2AG 2 -0.935 3.364 3.143 7 HB2 2AG 2 2HB 2AG 2 1.796 3.806 1.828 8 HB3 2AG 2 1HB 2AG 2 0.950 4.945 2.865 9 HA 2AG 2 HA 2AG 2 0.642 5.758 0.665 10 H 2AG 2 H 2AG 2 -1.656 4.688 1.968 11 H CYS 3 H CYS 3 -1.663 3.917 -0.612 12 HA CYS 3 HA CYS 3 -0.811 1.662 -1.816 13 HB2 CYS 3 2HB CYS 3 -2.713 3.691 -2.383 14 HB3 CYS 3 1HB CYS 3 -1.907 3.298 -3.902 15 H SER 4 H SER 4 0.701 4.742 -2.190 16 HA SER 4 HA SER 4 2.073 4.002 -4.657 17 HB2 SER 4 2HB SER 4 1.258 6.384 -3.903 18 HB3 SER 4 1HB SER 4 2.785 6.411 -3.025 19 HG SER 4 HG SER 4 2.559 7.085 -5.430 20 H ASP 5 H ASP 5 2.432 2.919 -1.678 21 HA ASP 5 HA ASP 5 5.391 2.932 -1.775 22 HB2 ASP 5 2HB ASP 5 4.530 4.199 0.143 23 HB3 ASP 5 1HB ASP 5 3.584 2.806 0.648 24 HA PRO 6 HA PRO 6 4.920 -1.440 -2.380 25 HB2 PRO 6 2HB PRO 6 7.365 -2.279 -1.425 26 HB3 PRO 6 1HB PRO 6 7.116 -1.588 -3.040 27 HG2 PRO 6 2HG PRO 6 8.154 -0.295 -0.569 28 HG3 PRO 6 1HG PRO 6 8.677 -0.101 -2.251 29 HD2 PRO 6 2HD PRO 6 7.106 1.731 -0.998 30 HD3 PRO 6 1HD PRO 6 6.995 1.420 -2.744 31 H ARG 7 H ARG 7 5.789 -0.016 0.689 32 HA ARG 7 HA ARG 7 5.151 -2.462 2.173 33 HB2 ARG 7 2HB ARG 7 6.703 -0.093 2.680 34 HB3 ARG 7 1HB ARG 7 5.477 -0.248 3.935 35 HG2 ARG 7 2HG ARG 7 6.187 -2.571 4.350 36 HG3 ARG 7 1HG ARG 7 7.411 -2.423 3.088 37 HD2 ARG 7 2HD ARG 7 8.436 -2.045 5.271 38 HD3 ARG 7 1HD ARG 7 8.448 -0.549 4.343 39 HE ARG 7 HE ARG 7 6.102 -0.594 5.889 40 HH11 ARG 7 1HH2 ARG 7 9.544 -0.479 6.251 41 HH12 ARG 7 2HH2 ARG 7 9.496 0.409 7.737 42 HH21 ARG 7 1HH1 ARG 7 6.034 0.570 7.838 43 HH22 ARG 7 2HH1 ARG 7 7.510 1.003 8.636 44 H1E 2AG 8 HG 2AG 8 -0.350 1.048 2.853 45 HB2 2AG 8 2HB 2AG 8 2.370 1.733 2.326 46 HB3 2AG 8 1HB 2AG 8 1.529 1.874 0.784 47 HA 2AG 8 HA 2AG 8 1.106 -0.574 2.469 48 H 2AG 8 H 2AG 8 3.336 -0.458 0.582 49 H ALA 9 H ALA 9 1.515 -2.357 0.454 50 HA ALA 9 HA ALA 9 0.234 -1.500 -1.995 51 HB1 ALA 9 1HB ALA 9 0.482 -3.879 -2.654 52 HB2 ALA 9 2HB ALA 9 1.087 -4.241 -1.037 53 HB3 ALA 9 3HB ALA 9 2.000 -3.171 -2.101 54 H TRP 10 H TRP 10 -1.275 -1.382 0.566 55 HA TRP 10 HA TRP 10 -3.359 -3.387 0.295 56 HB2 TRP 10 2HB TRP 10 -4.233 -2.479 2.288 57 HB3 TRP 10 1HB TRP 10 -2.486 -2.418 2.489 58 HD1 TRP 10 HD TRP 10 -1.406 0.055 1.543 59 HE1 TRP 10 1HE TRP 10 -2.271 2.405 2.115 60 HE3 TRP 10 3HE TRP 10 -6.167 -1.104 2.863 61 HZ2 TRP 10 2HZ TRP 10 -4.668 3.631 3.011 62 HZ3 TRP 10 3HZ TRP 10 -7.748 0.681 3.574 63 HH2 TRP 10 HH TRP 10 -7.006 3.051 3.643 64 H ARG 11 H ARG 11 -5.664 -2.642 0.208 65 HA ARG 11 HA ARG 11 -7.282 -1.743 -1.186 66 HB2 ARG 11 2HB ARG 11 -7.253 -0.120 0.624 67 HB3 ARG 11 1HB ARG 11 -5.894 0.726 -0.112 68 HG2 ARG 11 2HG ARG 11 -7.200 1.721 -1.724 69 HG3 ARG 11 1HG ARG 11 -8.314 0.357 -1.816 70 HD2 ARG 11 2HD ARG 11 -9.272 1.008 0.373 71 HD3 ARG 11 1HD ARG 11 -8.177 2.388 0.432 72 HE ARG 11 HE ARG 11 -10.609 2.200 -1.088 73 HH11 ARG 11 1HH2 ARG 11 -7.420 3.540 -0.968 74 HH12 ARG 11 2HH2 ARG 11 -7.807 4.904 -1.961 75 HH21 ARG 11 1HH1 ARG 11 -11.124 3.987 -2.391 76 HH22 ARG 11 2HH1 ARG 11 -9.903 5.158 -2.767 77 H CYS 12 H CYS 12 -4.486 -2.184 -2.250 78 HA CYS 12 HA CYS 12 -4.430 -0.289 -4.496 79 HB2 CYS 12 2HB CYS 12 -2.463 -1.767 -2.966 80 HB3 CYS 12 1HB CYS 12 -2.268 -2.070 -4.681 81 HN1 NH2 13 HN1 NH2 13 -5.577 -0.960 -6.303 82 HN2 NH2 13 HN2 NH2 13 -5.690 -2.564 -6.847 Start of MODEL 3 1 H1 GLY 1 1HT GLY 1 -4.057 4.881 -0.436 2 H2 GLY 1 2HT GLY 1 -5.049 5.090 0.928 3 H3 GLY 1 3HT GLY 1 -3.621 4.178 1.044 4 HA2 GLY 1 2HA GLY 1 -3.732 7.082 0.436 5 HA3 GLY 1 1HA GLY 1 -3.375 6.398 2.023 6 H1E 2AG 2 HG 2AG 2 -0.838 3.431 3.187 7 HB2 2AG 2 2HB 2AG 2 1.876 3.838 1.830 8 HB3 2AG 2 1HB 2AG 2 1.057 4.990 2.875 9 HA 2AG 2 HA 2AG 2 0.721 5.800 0.678 10 H 2AG 2 H 2AG 2 -1.628 4.569 1.871 11 H CYS 3 H CYS 3 -1.608 3.962 -0.571 12 HA CYS 3 HA CYS 3 -0.743 1.702 -1.770 13 HB2 CYS 3 2HB CYS 3 -2.693 3.687 -2.313 14 HB3 CYS 3 1HB CYS 3 -1.907 3.306 -3.845 15 H SER 4 H SER 4 0.755 4.771 -2.135 16 HA SER 4 HA SER 4 2.088 4.061 -4.639 17 HB2 SER 4 2HB SER 4 1.450 6.369 -4.423 18 HB3 SER 4 1HB SER 4 2.234 6.496 -2.851 19 HG SER 4 HG SER 4 4.033 6.868 -3.854 20 H ASP 5 H ASP 5 2.466 2.924 -1.696 21 HA ASP 5 HA ASP 5 5.422 2.920 -1.815 22 HB2 ASP 5 2HB ASP 5 4.579 4.208 0.108 23 HB3 ASP 5 1HB ASP 5 3.678 2.796 0.647 24 HA PRO 6 HA PRO 6 4.879 -1.460 -2.458 25 HB2 PRO 6 2HB PRO 6 7.580 -1.492 -1.144 26 HB3 PRO 6 1HB PRO 6 7.027 -2.349 -2.598 27 HG2 PRO 6 2HG PRO 6 8.505 -0.136 -2.759 28 HG3 PRO 6 1HG PRO 6 7.227 -0.496 -3.933 29 HD2 PRO 6 2HD PRO 6 7.280 1.572 -1.811 30 HD3 PRO 6 1HD PRO 6 6.309 1.504 -3.298 31 H ARG 7 H ARG 7 5.835 -0.055 0.616 32 HA ARG 7 HA ARG 7 5.148 -2.480 2.104 33 HB2 ARG 7 2HB ARG 7 6.742 -0.127 2.588 34 HB3 ARG 7 1HB ARG 7 5.549 -0.300 3.875 35 HG2 ARG 7 2HG ARG 7 6.256 -2.637 4.226 36 HG3 ARG 7 1HG ARG 7 7.444 -2.476 2.934 37 HD2 ARG 7 2HD ARG 7 8.926 -1.519 4.343 38 HD3 ARG 7 1HD ARG 7 7.743 -0.313 4.843 39 HE ARG 7 HE ARG 7 7.432 -1.546 6.771 40 HH11 ARG 7 1HH2 ARG 7 8.730 -3.540 4.258 41 HH12 ARG 7 2HH2 ARG 7 8.897 -4.940 5.264 42 HH21 ARG 7 1HH1 ARG 7 7.647 -3.378 8.097 43 HH22 ARG 7 2HH1 ARG 7 8.285 -4.848 7.437 44 H1E 2AG 8 HG 2AG 8 -0.288 1.110 2.895 45 HB2 2AG 8 2HB 2AG 8 2.432 1.755 2.316 46 HB3 2AG 8 1HB 2AG 8 1.565 1.896 0.789 47 HA 2AG 8 HA 2AG 8 1.150 -0.533 2.508 48 H 2AG 8 H 2AG 8 3.324 -0.472 0.557 49 H ALA 9 H ALA 9 1.468 -2.351 0.517 50 HA ALA 9 HA ALA 9 0.114 -1.506 -1.905 51 HB1 ALA 9 1HB ALA 9 0.886 -4.295 -1.021 52 HB2 ALA 9 2HB ALA 9 1.941 -3.200 -1.913 53 HB3 ALA 9 3HB ALA 9 0.451 -3.786 -2.653 54 H TRP 10 H TRP 10 -1.415 -1.224 0.528 55 HA TRP 10 HA TRP 10 -3.440 -3.317 0.435 56 HB2 TRP 10 2HB TRP 10 -4.359 -2.251 2.355 57 HB3 TRP 10 1HB TRP 10 -2.615 -2.283 2.577 58 HD1 TRP 10 HD TRP 10 -1.353 0.078 1.655 59 HE1 TRP 10 1HE TRP 10 -2.104 2.496 2.080 60 HE3 TRP 10 3HE TRP 10 -6.250 -0.739 2.713 61 HZ2 TRP 10 2HZ TRP 10 -4.469 3.900 2.778 62 HZ3 TRP 10 3HZ TRP 10 -7.755 1.167 3.262 63 HH2 TRP 10 HH TRP 10 -6.872 3.487 3.287 64 H ARG 11 H ARG 11 -5.712 -2.773 0.124 65 HA ARG 11 HA ARG 11 -7.315 -1.995 -1.357 66 HB2 ARG 11 2HB ARG 11 -6.253 0.327 0.176 67 HB3 ARG 11 1HB ARG 11 -7.280 0.700 -1.206 68 HG2 ARG 11 2HG ARG 11 -8.201 -1.425 0.699 69 HG3 ARG 11 1HG ARG 11 -8.330 0.258 1.202 70 HD2 ARG 11 2HD ARG 11 -9.326 -0.584 -1.509 71 HD3 ARG 11 1HD ARG 11 -10.329 -0.823 -0.081 72 HE ARG 11 HE ARG 11 -9.342 1.842 -0.141 73 HH11 ARG 11 1HH2 ARG 11 -11.578 -0.312 -1.669 74 HH12 ARG 11 2HH2 ARG 11 -12.682 0.941 -2.129 75 HH21 ARG 11 1HH1 ARG 11 -10.787 3.488 -0.739 76 HH22 ARG 11 2HH1 ARG 11 -12.235 3.092 -1.601 77 H CYS 12 H CYS 12 -4.438 -2.232 -2.244 78 HA CYS 12 HA CYS 12 -4.337 -0.323 -4.467 79 HB2 CYS 12 2HB CYS 12 -2.417 -1.768 -2.867 80 HB3 CYS 12 1HB CYS 12 -2.140 -2.088 -4.569 81 HN1 NH2 13 HN1 NH2 13 -5.964 -3.113 -4.072 82 HN2 NH2 13 HN2 NH2 13 -5.777 -3.805 -5.611 Start of MODEL 4 1 H1 GLY 1 1HT GLY 1 -4.242 7.866 -0.917 2 H2 GLY 1 2HT GLY 1 -2.578 8.064 -1.198 3 H3 GLY 1 3HT GLY 1 -3.302 8.771 0.166 4 HA2 GLY 1 2HA GLY 1 -3.159 6.921 1.375 5 HA3 GLY 1 1HA GLY 1 -3.707 5.930 0.021 6 H1E 2AG 2 HG 2AG 2 -1.182 3.435 2.827 7 HB2 2AG 2 2HB 2AG 2 1.733 3.857 1.984 8 HB3 2AG 2 1HB 2AG 2 0.749 4.987 2.898 9 HA 2AG 2 HA 2AG 2 0.940 5.752 0.602 10 H 2AG 2 H 2AG 2 -1.620 5.120 1.713 11 H CYS 3 H CYS 3 -1.582 4.131 -0.706 12 HA CYS 3 HA CYS 3 -0.849 1.750 -1.781 13 HB2 CYS 3 2HB CYS 3 -2.656 3.826 -2.444 14 HB3 CYS 3 1HB CYS 3 -1.863 3.338 -3.943 15 H SER 4 H SER 4 0.857 4.695 -2.212 16 HA SER 4 HA SER 4 2.158 3.927 -4.683 17 HB2 SER 4 2HB SER 4 3.075 6.075 -2.781 18 HB3 SER 4 1HB SER 4 3.339 5.971 -4.519 19 HG SER 4 HG SER 4 1.568 7.390 -3.614 20 H ASP 5 H ASP 5 2.847 3.870 -1.243 21 HA ASP 5 HA ASP 5 5.578 3.035 -1.509 22 HB2 ASP 5 2HB ASP 5 5.082 4.144 0.506 23 HB3 ASP 5 1HB ASP 5 3.620 3.198 0.770 24 HA PRO 6 HA PRO 6 4.746 -1.226 -2.434 25 HB2 PRO 6 2HB PRO 6 7.105 -2.335 -1.617 26 HB3 PRO 6 1HB PRO 6 6.944 -1.409 -3.122 27 HG2 PRO 6 2HG PRO 6 8.019 -0.550 -0.479 28 HG3 PRO 6 1HG PRO 6 8.611 -0.189 -2.110 29 HD2 PRO 6 2HD PRO 6 7.129 1.583 -0.645 30 HD3 PRO 6 1HD PRO 6 7.105 1.541 -2.421 31 H ARG 7 H ARG 7 5.740 -0.119 0.728 32 HA ARG 7 HA ARG 7 5.020 -2.614 2.048 33 HB2 ARG 7 2HB ARG 7 6.446 -0.167 2.743 34 HB3 ARG 7 1HB ARG 7 5.299 -0.626 3.998 35 HG2 ARG 7 2HG ARG 7 6.281 -2.805 4.218 36 HG3 ARG 7 1HG ARG 7 7.264 -2.573 2.771 37 HD2 ARG 7 2HD ARG 7 8.465 -2.247 4.999 38 HD3 ARG 7 1HD ARG 7 8.627 -0.936 3.836 39 HE ARG 7 HE ARG 7 6.419 -0.314 5.406 40 HH11 ARG 7 1HH2 ARG 7 9.804 -0.911 5.810 41 HH12 ARG 7 2HH2 ARG 7 9.965 0.131 7.183 42 HH21 ARG 7 1HH1 ARG 7 6.623 1.056 7.207 43 HH22 ARG 7 2HH1 ARG 7 8.164 1.245 7.975 44 H1E 2AG 8 HG 2AG 8 -0.575 1.116 2.617 45 HB2 2AG 8 2HB 2AG 8 2.200 1.737 2.582 46 HB3 2AG 8 1HB 2AG 8 1.657 1.966 0.922 47 HA 2AG 8 HA 2AG 8 1.030 -0.542 2.480 48 H 2AG 8 H 2AG 8 3.321 -0.227 0.662 49 H ALA 9 H ALA 9 1.579 -2.185 0.309 50 HA ALA 9 HA ALA 9 0.193 -1.239 -2.049 51 HB1 ALA 9 1HB ALA 9 0.778 -3.314 -3.031 52 HB2 ALA 9 2HB ALA 9 0.982 -4.090 -1.461 53 HB3 ALA 9 3HB ALA 9 2.149 -2.886 -2.008 54 H TRP 10 H TRP 10 -1.253 -1.422 0.548 55 HA TRP 10 HA TRP 10 -3.192 -3.553 0.208 56 HB2 TRP 10 2HB TRP 10 -4.065 -2.825 2.263 57 HB3 TRP 10 1HB TRP 10 -2.328 -2.573 2.416 58 HD1 TRP 10 HD TRP 10 -1.584 0.041 1.462 59 HE1 TRP 10 1HE TRP 10 -2.678 2.257 2.163 60 HE3 TRP 10 3HE TRP 10 -6.090 -1.704 3.005 61 HZ2 TRP 10 2HZ TRP 10 -5.142 3.168 3.233 62 HZ3 TRP 10 3HZ TRP 10 -7.824 -0.137 3.865 63 HH2 TRP 10 HH TRP 10 -7.359 2.301 3.972 64 H ARG 11 H ARG 11 -5.553 -2.986 0.228 65 HA ARG 11 HA ARG 11 -7.271 -2.182 -1.117 66 HB2 ARG 11 2HB ARG 11 -7.312 -0.698 0.842 67 HB3 ARG 11 1HB ARG 11 -6.152 0.375 0.061 68 HG2 ARG 11 2HG ARG 11 -7.713 1.234 -1.396 69 HG3 ARG 11 1HG ARG 11 -8.615 -0.278 -1.490 70 HD2 ARG 11 2HD ARG 11 -9.567 0.109 0.723 71 HD3 ARG 11 1HD ARG 11 -8.591 1.561 0.920 72 HE ARG 11 HE ARG 11 -10.173 2.693 -0.329 73 HH11 ARG 11 1HH2 ARG 11 -10.336 -0.706 -0.957 74 HH12 ARG 11 2HH2 ARG 11 -11.724 -0.589 -1.987 75 HH21 ARG 11 1HH1 ARG 11 -11.994 2.854 -1.678 76 HH22 ARG 11 2HH1 ARG 11 -12.662 1.426 -2.395 77 H CYS 12 H CYS 12 -4.494 -2.282 -2.251 78 HA CYS 12 HA CYS 12 -4.593 -0.182 -4.302 79 HB2 CYS 12 2HB CYS 12 -2.521 -1.595 -2.945 80 HB3 CYS 12 1HB CYS 12 -2.386 -1.967 -4.654 81 HN1 NH2 13 HN1 NH2 13 -3.968 -1.051 -6.626 82 HN2 NH2 13 HN2 NH2 13 -4.803 -2.438 -7.138 Start of MODEL 5 1 H1 GLY 1 1HT GLY 1 -2.877 8.136 -0.029 2 H2 GLY 1 2HT GLY 1 -4.163 8.116 1.082 3 H3 GLY 1 3HT GLY 1 -4.373 7.475 -0.478 4 HA2 GLY 1 2HA GLY 1 -3.355 6.224 1.872 5 HA3 GLY 1 1HA GLY 1 -3.872 5.493 0.352 6 H1E 2AG 2 HG 2AG 2 -0.848 3.471 3.157 7 HB2 2AG 2 2HB 2AG 2 1.895 3.850 1.854 8 HB3 2AG 2 1HB 2AG 2 1.071 5.005 2.889 9 HA 2AG 2 HA 2AG 2 0.802 5.822 0.680 10 H 2AG 2 H 2AG 2 -1.556 4.768 1.939 11 H CYS 3 H CYS 3 -1.571 4.005 -0.561 12 HA CYS 3 HA CYS 3 -0.717 1.734 -1.751 13 HB2 CYS 3 2HB CYS 3 -2.669 3.716 -2.292 14 HB3 CYS 3 1HB CYS 3 -1.892 3.325 -3.827 15 H SER 4 H SER 4 0.787 4.794 -2.133 16 HA SER 4 HA SER 4 2.110 4.069 -4.640 17 HB2 SER 4 2HB SER 4 3.044 6.281 -4.584 18 HB3 SER 4 1HB SER 4 1.343 6.416 -4.151 19 HG SER 4 HG SER 4 2.348 7.531 -2.588 20 H ASP 5 H ASP 5 2.479 2.929 -1.708 21 HA ASP 5 HA ASP 5 5.436 2.945 -1.798 22 HB2 ASP 5 2HB ASP 5 4.541 4.208 0.128 23 HB3 ASP 5 1HB ASP 5 3.682 2.764 0.652 24 HA PRO 6 HA PRO 6 4.953 -1.430 -2.495 25 HB2 PRO 6 2HB PRO 6 7.634 -1.448 -1.140 26 HB3 PRO 6 1HB PRO 6 7.113 -2.292 -2.613 27 HG2 PRO 6 2HG PRO 6 8.565 -0.057 -2.720 28 HG3 PRO 6 1HG PRO 6 7.313 -0.419 -3.920 29 HD2 PRO 6 2HD PRO 6 7.304 1.624 -1.775 30 HD3 PRO 6 1HD PRO 6 6.353 1.557 -3.276 31 H ARG 7 H ARG 7 5.780 -0.047 0.621 32 HA ARG 7 HA ARG 7 5.098 -2.526 2.035 33 HB2 ARG 7 2HB ARG 7 6.681 -0.168 2.613 34 HB3 ARG 7 1HB ARG 7 5.511 -0.448 3.898 35 HG2 ARG 7 2HG ARG 7 7.220 -2.690 2.810 36 HG3 ARG 7 1HG ARG 7 7.800 -1.631 4.094 37 HD2 ARG 7 2HD ARG 7 6.022 -2.272 5.557 38 HD3 ARG 7 1HD ARG 7 5.152 -3.080 4.259 39 HE ARG 7 HE ARG 7 7.388 -4.145 5.769 40 HH11 ARG 7 1HH2 ARG 7 5.491 -4.267 2.877 41 HH12 ARG 7 2HH2 ARG 7 5.897 -5.912 2.515 42 HH21 ARG 7 1HH1 ARG 7 7.927 -6.302 5.300 43 HH22 ARG 7 2HH1 ARG 7 7.277 -7.063 3.886 44 H1E 2AG 8 HG 2AG 8 -0.328 1.145 2.853 45 HB2 2AG 8 2HB 2AG 8 2.412 1.767 2.321 46 HB3 2AG 8 1HB 2AG 8 1.567 1.907 0.782 47 HA 2AG 8 HA 2AG 8 1.136 -0.512 2.517 48 H 2AG 8 H 2AG 8 3.300 -0.436 0.547 49 H ALA 9 H ALA 9 1.445 -2.332 0.521 50 HA ALA 9 HA ALA 9 0.051 -1.500 -1.880 51 HB1 ALA 9 1HB ALA 9 0.798 -4.303 -1.031 52 HB2 ALA 9 2HB ALA 9 1.901 -3.201 -1.855 53 HB3 ALA 9 3HB ALA 9 0.428 -3.739 -2.661 54 H TRP 10 H TRP 10 -1.473 -1.193 0.535 55 HA TRP 10 HA TRP 10 -3.468 -3.318 0.500 56 HB2 TRP 10 2HB TRP 10 -4.413 -2.199 2.386 57 HB3 TRP 10 1HB TRP 10 -2.672 -2.235 2.620 58 HD1 TRP 10 HD TRP 10 -1.390 0.091 1.676 59 HE1 TRP 10 1HE TRP 10 -2.127 2.525 2.025 60 HE3 TRP 10 3HE TRP 10 -6.303 -0.665 2.671 61 HZ2 TRP 10 2HZ TRP 10 -4.494 3.962 2.647 62 HZ3 TRP 10 3HZ TRP 10 -7.807 1.262 3.143 63 HH2 TRP 10 HH TRP 10 -6.909 3.579 3.125 64 H ARG 11 H ARG 11 -5.714 -2.874 0.097 65 HA ARG 11 HA ARG 11 -7.327 -2.143 -1.395 66 HB2 ARG 11 2HB ARG 11 -6.345 0.226 0.121 67 HB3 ARG 11 1HB ARG 11 -7.363 0.552 -1.278 68 HG2 ARG 11 2HG ARG 11 -8.978 -1.201 -0.287 69 HG3 ARG 11 1HG ARG 11 -8.043 -1.031 1.200 70 HD2 ARG 11 2HD ARG 11 -9.656 0.601 1.538 71 HD3 ARG 11 1HD ARG 11 -8.402 1.553 0.744 72 HE ARG 11 HE ARG 11 -9.790 1.748 -1.114 73 HH11 ARG 11 1HH2 ARG 11 -10.931 -0.688 1.063 74 HH12 ARG 11 2HH2 ARG 11 -12.439 -0.911 0.241 75 HH21 ARG 11 1HH1 ARG 11 -11.764 1.461 -2.197 76 HH22 ARG 11 2HH1 ARG 11 -12.910 0.306 -1.605 77 H CYS 12 H CYS 12 -4.389 -2.224 -2.214 78 HA CYS 12 HA CYS 12 -4.337 -0.305 -4.409 79 HB2 CYS 12 2HB CYS 12 -2.395 -1.731 -2.839 80 HB3 CYS 12 1HB CYS 12 -2.117 -2.064 -4.538 81 HN1 NH2 13 HN1 NH2 13 -4.027 -1.057 -6.673 82 HN2 NH2 13 HN2 NH2 13 -4.628 -2.572 -7.150 Start of MODEL 6 1 H1 GLY 1 1HT GLY 1 -4.325 5.926 -1.154 2 H2 GLY 1 2HT GLY 1 -3.208 7.150 -1.530 3 H3 GLY 1 3HT GLY 1 -4.625 7.524 -0.671 4 HA2 GLY 1 2HA GLY 1 -3.214 7.440 1.079 5 HA3 GLY 1 1HA GLY 1 -3.647 5.732 0.983 6 H1E 2AG 2 HG 2AG 2 -1.133 3.417 2.917 7 HB2 2AG 2 2HB 2AG 2 1.734 3.859 1.930 8 HB3 2AG 2 1HB 2AG 2 0.781 4.990 2.877 9 HA 2AG 2 HA 2AG 2 0.824 5.763 0.595 10 H 2AG 2 H 2AG 2 -1.688 4.928 1.724 11 H CYS 3 H CYS 3 -1.625 4.053 -0.694 12 HA CYS 3 HA CYS 3 -0.867 1.704 -1.790 13 HB2 CYS 3 2HB CYS 3 -2.666 3.785 -2.463 14 HB3 CYS 3 1HB CYS 3 -1.856 3.303 -3.954 15 H SER 4 H SER 4 0.819 4.673 -2.221 16 HA SER 4 HA SER 4 2.142 3.909 -4.678 17 HB2 SER 4 2HB SER 4 1.708 6.312 -3.534 18 HB3 SER 4 1HB SER 4 3.335 6.001 -2.938 19 HG SER 4 HG SER 4 3.932 5.586 -5.130 20 H ASP 5 H ASP 5 2.861 3.894 -1.233 21 HA ASP 5 HA ASP 5 5.581 3.040 -1.503 22 HB2 ASP 5 2HB ASP 5 4.997 4.180 0.507 23 HB3 ASP 5 1HB ASP 5 3.637 3.101 0.806 24 HA PRO 6 HA PRO 6 4.734 -1.218 -2.431 25 HB2 PRO 6 2HB PRO 6 7.094 -2.336 -1.615 26 HB3 PRO 6 1HB PRO 6 6.925 -1.423 -3.128 27 HG2 PRO 6 2HG PRO 6 8.025 -0.545 -0.503 28 HG3 PRO 6 1HG PRO 6 8.605 -0.201 -2.143 29 HD2 PRO 6 2HD PRO 6 7.147 1.592 -0.682 30 HD3 PRO 6 1HD PRO 6 7.099 1.530 -2.457 31 H ARG 7 H ARG 7 5.782 -0.119 0.717 32 HA ARG 7 HA ARG 7 5.052 -2.593 2.061 33 HB2 ARG 7 2HB ARG 7 6.608 -0.279 2.693 34 HB3 ARG 7 1HB ARG 7 5.326 -0.398 3.893 35 HG2 ARG 7 2HG ARG 7 7.101 -1.707 4.770 36 HG3 ARG 7 1HG ARG 7 5.974 -2.883 4.096 37 HD2 ARG 7 2HD ARG 7 7.361 -2.720 1.936 38 HD3 ARG 7 1HD ARG 7 8.569 -1.894 2.914 39 HE ARG 7 HE ARG 7 7.735 -4.383 4.086 40 HH11 ARG 7 1HH2 ARG 7 9.751 -2.883 1.705 41 HH12 ARG 7 2HH2 ARG 7 10.918 -4.163 1.688 42 HH21 ARG 7 1HH1 ARG 7 9.261 -6.064 4.067 43 HH22 ARG 7 2HH1 ARG 7 10.641 -5.963 3.026 44 H1E 2AG 8 HG 2AG 8 -0.515 1.101 2.685 45 HB2 2AG 8 2HB 2AG 8 2.246 1.756 2.503 46 HB3 2AG 8 1HB 2AG 8 1.614 1.960 0.872 47 HA 2AG 8 HA 2AG 8 1.051 -0.537 2.466 48 H 2AG 8 H 2AG 8 3.344 -0.233 0.650 49 H ALA 9 H ALA 9 1.594 -2.209 0.332 50 HA ALA 9 HA ALA 9 0.245 -1.302 -2.059 51 HB1 ALA 9 1HB ALA 9 2.126 -2.896 -2.163 52 HB2 ALA 9 2HB ALA 9 0.663 -3.566 -2.886 53 HB3 ALA 9 3HB ALA 9 1.163 -4.077 -1.273 54 H TRP 10 H TRP 10 -1.229 -1.421 0.542 55 HA TRP 10 HA TRP 10 -3.208 -3.514 0.194 56 HB2 TRP 10 2HB TRP 10 -4.074 -2.775 2.246 57 HB3 TRP 10 1HB TRP 10 -2.334 -2.558 2.408 58 HD1 TRP 10 HD TRP 10 -1.538 0.047 1.457 59 HE1 TRP 10 1HE TRP 10 -2.594 2.280 2.164 60 HE3 TRP 10 3HE TRP 10 -6.072 -1.622 3.001 61 HZ2 TRP 10 2HZ TRP 10 -5.043 3.231 3.239 62 HZ3 TRP 10 3HZ TRP 10 -7.778 -0.030 3.868 63 HH2 TRP 10 HH TRP 10 -7.272 2.400 3.980 64 H ARG 11 H ARG 11 -5.569 -2.856 0.263 65 HA ARG 11 HA ARG 11 -7.270 -2.030 -1.092 66 HB2 ARG 11 2HB ARG 11 -7.263 -0.499 0.828 67 HB3 ARG 11 1HB ARG 11 -6.058 0.512 0.031 68 HG2 ARG 11 2HG ARG 11 -7.585 1.437 -1.409 69 HG3 ARG 11 1HG ARG 11 -8.501 -0.062 -1.562 70 HD2 ARG 11 2HD ARG 11 -8.525 1.610 0.958 71 HD3 ARG 11 1HD ARG 11 -9.684 1.844 -0.347 72 HE ARG 11 HE ARG 11 -9.736 -0.247 1.594 73 HH11 ARG 11 1HH2 ARG 11 -10.340 0.508 -1.730 74 HH12 ARG 11 2HH2 ARG 11 -11.513 -0.748 -1.946 75 HH21 ARG 11 1HH1 ARG 11 -11.272 -1.897 1.316 76 HH22 ARG 11 2HH1 ARG 11 -12.040 -2.109 -0.221 77 H CYS 12 H CYS 12 -4.526 -2.267 -2.258 78 HA CYS 12 HA CYS 12 -4.583 -0.213 -4.362 79 HB2 CYS 12 2HB CYS 12 -2.533 -1.646 -2.967 80 HB3 CYS 12 1HB CYS 12 -2.397 -2.010 -4.678 81 HN1 NH2 13 HN1 NH2 13 -4.098 -3.802 -4.267 82 HN2 NH2 13 HN2 NH2 13 -4.899 -4.084 -5.738 Start of MODEL 7 1 H1 GLY 1 1HT GLY 1 -3.808 6.971 -1.167 2 H2 GLY 1 2HT GLY 1 -2.318 7.656 -1.613 3 H3 GLY 1 3HT GLY 1 -3.504 8.612 -0.862 4 HA2 GLY 1 2HA GLY 1 -2.482 8.196 1.053 5 HA3 GLY 1 1HA GLY 1 -3.138 6.565 0.899 6 H1E 2AG 2 HG 2AG 2 -1.145 3.596 2.760 7 HB2 2AG 2 2HB 2AG 2 1.831 3.921 2.124 8 HB3 2AG 2 1HB 2AG 2 0.825 5.076 2.984 9 HA 2AG 2 HA 2AG 2 1.237 5.810 0.680 10 H 2AG 2 H 2AG 2 -1.496 5.266 1.539 11 H CYS 3 H CYS 3 -1.401 4.331 -0.637 12 HA CYS 3 HA CYS 3 -0.668 1.902 -1.691 13 HB2 CYS 3 2HB CYS 3 -2.594 3.900 -2.237 14 HB3 CYS 3 1HB CYS 3 -1.882 3.440 -3.786 15 H SER 4 H SER 4 1.026 4.798 -2.094 16 HA SER 4 HA SER 4 2.183 4.085 -4.682 17 HB2 SER 4 2HB SER 4 2.490 6.415 -2.801 18 HB3 SER 4 1HB SER 4 3.632 6.157 -4.117 19 HG SER 4 HG SER 4 1.483 5.891 -5.350 20 H ASP 5 H ASP 5 2.672 3.444 -1.407 21 HA ASP 5 HA ASP 5 5.541 2.884 -1.703 22 HB2 ASP 5 2HB ASP 5 5.085 4.108 0.279 23 HB3 ASP 5 1HB ASP 5 3.694 3.100 0.675 24 HA PRO 6 HA PRO 6 4.550 -1.404 -2.467 25 HB2 PRO 6 2HB PRO 6 7.289 -1.734 -1.276 26 HB3 PRO 6 1HB PRO 6 6.595 -2.491 -2.725 27 HG2 PRO 6 2HG PRO 6 8.267 -0.419 -2.896 28 HG3 PRO 6 1HG PRO 6 6.910 -0.622 -4.017 29 HD2 PRO 6 2HD PRO 6 7.252 1.367 -1.848 30 HD3 PRO 6 1HD PRO 6 6.207 1.432 -3.285 31 H ARG 7 H ARG 7 5.711 -0.177 0.600 32 HA ARG 7 HA ARG 7 5.013 -2.575 2.081 33 HB2 ARG 7 2HB ARG 7 6.737 -0.464 2.540 34 HB3 ARG 7 1HB ARG 7 5.397 -0.101 3.626 35 HG2 ARG 7 2HG ARG 7 5.543 -2.414 4.535 36 HG3 ARG 7 1HG ARG 7 6.936 -2.713 3.493 37 HD2 ARG 7 2HD ARG 7 8.218 -0.992 4.602 38 HD3 ARG 7 1HD ARG 7 6.811 -0.468 5.522 39 HE ARG 7 HE ARG 7 7.207 -3.165 6.120 40 HH11 ARG 7 1HH2 ARG 7 8.878 -0.146 6.391 41 HH12 ARG 7 2HH2 ARG 7 9.746 -0.597 7.819 42 HH21 ARG 7 1HH1 ARG 7 8.343 -3.764 7.994 43 HH22 ARG 7 2HH1 ARG 7 9.443 -2.645 8.728 44 H1E 2AG 8 HG 2AG 8 -0.616 1.263 2.555 45 HB2 2AG 8 2HB 2AG 8 2.179 1.792 2.711 46 HB3 2AG 8 1HB 2AG 8 1.747 2.038 1.023 47 HA 2AG 8 HA 2AG 8 1.040 -0.457 2.572 48 H 2AG 8 H 2AG 8 3.282 -0.159 0.688 49 H ALA 9 H ALA 9 1.520 -2.094 0.351 50 HA ALA 9 HA ALA 9 -0.033 -1.095 -1.898 51 HB1 ALA 9 1HB ALA 9 1.966 -2.495 -2.275 52 HB2 ALA 9 2HB ALA 9 0.512 -3.233 -2.946 53 HB3 ALA 9 3HB ALA 9 1.180 -3.826 -1.426 54 H TRP 10 H TRP 10 -1.501 -1.229 0.502 55 HA TRP 10 HA TRP 10 -3.199 -3.590 0.360 56 HB2 TRP 10 2HB TRP 10 -4.198 -2.748 2.350 57 HB3 TRP 10 1HB TRP 10 -2.463 -2.524 2.521 58 HD1 TRP 10 HD TRP 10 -1.601 0.039 1.661 59 HE1 TRP 10 1HE TRP 10 -2.696 2.294 2.197 60 HE3 TRP 10 3HE TRP 10 -6.286 -1.551 2.807 61 HZ2 TRP 10 2HZ TRP 10 -5.219 3.298 3.002 62 HZ3 TRP 10 3HZ TRP 10 -8.045 0.085 3.459 63 HH2 TRP 10 HH TRP 10 -7.519 2.511 3.551 64 H ARG 11 H ARG 11 -5.484 -3.441 0.031 65 HA ARG 11 HA ARG 11 -7.203 -2.853 -1.419 66 HB2 ARG 11 2HB ARG 11 -6.646 -0.473 0.326 67 HB3 ARG 11 1HB ARG 11 -7.879 -0.353 -0.926 68 HG2 ARG 11 2HG ARG 11 -7.802 -2.555 1.157 69 HG3 ARG 11 1HG ARG 11 -8.765 -1.088 1.318 70 HD2 ARG 11 2HD ARG 11 -9.439 -1.981 -1.220 71 HD3 ARG 11 1HD ARG 11 -9.271 -3.479 -0.310 72 HE ARG 11 HE ARG 11 -11.204 -2.919 0.833 73 HH11 ARG 11 1HH2 ARG 11 -9.805 -0.124 -0.653 74 HH12 ARG 11 2HH2 ARG 11 -11.123 0.923 -0.246 75 HH21 ARG 11 1HH1 ARG 11 -12.937 -1.550 1.370 76 HH22 ARG 11 2HH1 ARG 11 -12.896 0.116 0.899 77 H CYS 12 H CYS 12 -4.361 -2.370 -2.262 78 HA CYS 12 HA CYS 12 -4.534 -0.122 -4.103 79 HB2 CYS 12 2HB CYS 12 -2.457 -1.486 -2.803 80 HB3 CYS 12 1HB CYS 12 -2.246 -1.863 -4.505 81 HN1 NH2 13 HN1 NH2 13 -3.307 -1.015 -6.411 82 HN2 NH2 13 HN2 NH2 13 -4.258 -2.197 -7.170 Start of MODEL 8 1 H1 GLY 1 1HT GLY 1 -4.083 6.372 -1.244 2 H2 GLY 1 2HT GLY 1 -5.478 6.035 -0.336 3 H3 GLY 1 3HT GLY 1 -4.615 4.771 -1.072 4 HA2 GLY 1 2HA GLY 1 -3.862 6.397 1.278 5 HA3 GLY 1 1HA GLY 1 -3.973 4.641 1.146 6 H1E 2AG 2 HG 2AG 2 -0.995 3.276 3.137 7 HB2 2AG 2 2HB 2AG 2 1.695 3.786 1.769 8 HB3 2AG 2 1HB 2AG 2 0.826 4.912 2.801 9 HA 2AG 2 HA 2AG 2 0.419 5.710 0.631 10 H 2AG 2 H 2AG 2 -1.789 4.481 1.920 11 H CYS 3 H CYS 3 -1.709 3.798 -0.755 12 HA CYS 3 HA CYS 3 -0.751 1.601 -1.979 13 HB2 CYS 3 2HB CYS 3 -2.611 3.688 -2.629 14 HB3 CYS 3 1HB CYS 3 -1.780 3.183 -4.098 15 H SER 4 H SER 4 0.714 4.723 -2.203 16 HA SER 4 HA SER 4 2.188 4.096 -4.638 17 HB2 SER 4 2HB SER 4 1.362 6.458 -3.470 18 HB3 SER 4 1HB SER 4 3.083 6.424 -3.097 19 HG SER 4 HG SER 4 1.764 6.453 -5.577 20 H ASP 5 H ASP 5 2.462 2.979 -1.622 21 HA ASP 5 HA ASP 5 5.421 2.978 -1.664 22 HB2 ASP 5 2HB ASP 5 4.562 4.200 0.258 23 HB3 ASP 5 1HB ASP 5 3.559 2.826 0.705 24 HA PRO 6 HA PRO 6 5.002 -1.398 -2.385 25 HB2 PRO 6 2HB PRO 6 7.647 -1.397 -0.960 26 HB3 PRO 6 1HB PRO 6 7.176 -2.232 -2.454 27 HG2 PRO 6 2HG PRO 6 8.609 0.025 -2.492 28 HG3 PRO 6 1HG PRO 6 7.412 -0.353 -3.743 29 HD2 PRO 6 2HD PRO 6 7.291 1.693 -1.611 30 HD3 PRO 6 1HD PRO 6 6.383 1.596 -3.135 31 H ARG 7 H ARG 7 5.845 -0.021 0.734 32 HA ARG 7 HA ARG 7 5.151 -2.452 2.197 33 HB2 ARG 7 2HB ARG 7 6.689 -0.105 2.729 34 HB3 ARG 7 1HB ARG 7 5.394 -0.169 3.919 35 HG2 ARG 7 2HG ARG 7 6.021 -2.504 4.454 36 HG3 ARG 7 1HG ARG 7 7.340 -2.406 3.286 37 HD2 ARG 7 2HD ARG 7 7.043 -0.508 5.624 38 HD3 ARG 7 1HD ARG 7 8.017 -1.969 5.679 39 HE ARG 7 HE ARG 7 9.551 -0.979 4.178 40 HH11 ARG 7 1HH2 ARG 7 6.797 1.023 4.837 41 HH12 ARG 7 2HH2 ARG 7 7.525 2.463 4.208 42 HH21 ARG 7 1HH1 ARG 7 10.503 0.906 3.355 43 HH22 ARG 7 2HH1 ARG 7 9.621 2.396 3.370 44 H1E 2AG 8 HG 2AG 8 -0.351 0.975 2.857 45 HB2 2AG 8 2HB 2AG 8 2.337 1.712 2.277 46 HB3 2AG 8 1HB 2AG 8 1.470 1.848 0.747 47 HA 2AG 8 HA 2AG 8 1.089 -0.612 2.417 48 H 2AG 8 H 2AG 8 3.345 -0.461 0.568 49 H ALA 9 H ALA 9 1.528 -2.396 0.427 50 HA ALA 9 HA ALA 9 0.283 -1.574 -2.051 51 HB1 ALA 9 1HB ALA 9 2.072 -3.320 -1.928 52 HB2 ALA 9 2HB ALA 9 0.613 -3.864 -2.755 53 HB3 ALA 9 3HB ALA 9 0.927 -4.374 -1.096 54 H TRP 10 H TRP 10 -1.209 -1.435 0.544 55 HA TRP 10 HA TRP 10 -3.342 -3.385 0.266 56 HB2 TRP 10 2HB TRP 10 -4.152 -2.512 2.286 57 HB3 TRP 10 1HB TRP 10 -2.401 -2.424 2.451 58 HD1 TRP 10 HD TRP 10 -1.418 0.087 1.394 59 HE1 TRP 10 1HE TRP 10 -2.296 2.413 2.041 60 HE3 TRP 10 3HE TRP 10 -6.040 -1.197 3.030 61 HZ2 TRP 10 2HZ TRP 10 -4.657 3.574 3.113 62 HZ3 TRP 10 3HZ TRP 10 -7.616 0.541 3.865 63 HH2 TRP 10 HH TRP 10 -6.932 2.929 3.899 64 H ARG 11 H ARG 11 -5.643 -2.500 0.330 65 HA ARG 11 HA ARG 11 -7.271 -1.576 -1.046 66 HB2 ARG 11 2HB ARG 11 -6.994 0.065 0.795 67 HB3 ARG 11 1HB ARG 11 -5.791 0.921 -0.170 68 HG2 ARG 11 2HG ARG 11 -7.363 1.765 -1.640 69 HG3 ARG 11 1HG ARG 11 -8.448 0.388 -1.437 70 HD2 ARG 11 2HD ARG 11 -9.287 1.204 0.614 71 HD3 ARG 11 1HD ARG 11 -7.942 2.323 0.820 72 HE ARG 11 HE ARG 11 -9.438 2.927 -1.541 73 HH11 ARG 11 1HH2 ARG 11 -9.417 3.143 1.910 74 HH12 ARG 11 2HH2 ARG 11 -10.417 4.557 1.969 75 HH21 ARG 11 1HH1 ARG 11 -10.751 4.785 -1.475 76 HH22 ARG 11 2HH1 ARG 11 -11.171 5.486 0.051 77 H CYS 12 H CYS 12 -4.574 -2.176 -2.212 78 HA CYS 12 HA CYS 12 -4.501 -0.300 -4.480 79 HB2 CYS 12 2HB CYS 12 -2.536 -1.787 -2.970 80 HB3 CYS 12 1HB CYS 12 -2.406 -2.177 -4.675 81 HN1 NH2 13 HN1 NH2 13 -6.509 -2.623 -4.074 82 HN2 NH2 13 HN2 NH2 13 -6.363 -3.526 -5.504 Start of MODEL 9 1 H1 GLY 1 1HT GLY 1 -3.472 8.594 1.583 2 H2 GLY 1 2HT GLY 1 -1.833 8.958 1.324 3 H3 GLY 1 3HT GLY 1 -2.269 7.641 2.305 4 HA2 GLY 1 2HA GLY 1 -3.246 6.516 0.396 5 HA3 GLY 1 1HA GLY 1 -2.750 7.874 -0.615 6 H1E 2AG 2 HG 2AG 2 -1.265 3.491 2.648 7 HB2 2AG 2 2HB 2AG 2 1.730 3.860 2.128 8 HB3 2AG 2 1HB 2AG 2 0.676 4.998 2.950 9 HA 2AG 2 HA 2AG 2 1.202 5.712 0.644 10 H 2AG 2 H 2AG 2 -1.532 5.319 1.519 11 H CYS 3 H CYS 3 -1.464 4.311 -0.711 12 HA CYS 3 HA CYS 3 -0.787 1.862 -1.752 13 HB2 CYS 3 2HB CYS 3 -2.635 3.921 -2.354 14 HB3 CYS 3 1HB CYS 3 -1.898 3.429 -3.881 15 H SER 4 H SER 4 0.978 4.730 -2.148 16 HA SER 4 HA SER 4 2.180 3.974 -4.696 17 HB2 SER 4 2HB SER 4 3.132 6.149 -2.834 18 HB3 SER 4 1HB SER 4 3.364 6.024 -4.575 19 HG SER 4 HG SER 4 0.855 5.975 -4.417 20 H ASP 5 H ASP 5 2.791 3.743 -1.283 21 HA ASP 5 HA ASP 5 5.561 2.942 -1.567 22 HB2 ASP 5 2HB ASP 5 5.006 4.175 0.405 23 HB3 ASP 5 1HB ASP 5 3.665 3.092 0.781 24 HA PRO 6 HA PRO 6 4.540 -1.330 -2.404 25 HB2 PRO 6 2HB PRO 6 7.256 -1.700 -1.174 26 HB3 PRO 6 1HB PRO 6 6.582 -2.427 -2.647 27 HG2 PRO 6 2HG PRO 6 8.278 -0.372 -2.756 28 HG3 PRO 6 1HG PRO 6 6.940 -0.541 -3.905 29 HD2 PRO 6 2HD PRO 6 7.262 1.405 -1.691 30 HD3 PRO 6 1HD PRO 6 6.254 1.512 -3.153 31 H ARG 7 H ARG 7 5.758 -0.179 0.681 32 HA ARG 7 HA ARG 7 5.033 -2.549 2.164 33 HB2 ARG 7 2HB ARG 7 6.770 -0.575 2.677 34 HB3 ARG 7 1HB ARG 7 5.375 0.091 3.521 35 HG2 ARG 7 2HG ARG 7 5.157 -1.945 4.851 36 HG3 ARG 7 1HG ARG 7 6.471 -2.706 3.954 37 HD2 ARG 7 2HD ARG 7 8.085 -1.194 4.836 38 HD3 ARG 7 1HD ARG 7 6.843 -0.106 5.447 39 HE ARG 7 HE ARG 7 6.487 -2.596 6.693 40 HH11 ARG 7 1HH2 ARG 7 8.794 -0.026 6.481 41 HH12 ARG 7 2HH2 ARG 7 9.416 -0.266 8.079 42 HH21 ARG 7 1HH1 ARG 7 7.297 -2.918 8.790 43 HH22 ARG 7 2HH1 ARG 7 8.569 -1.904 9.388 44 H1E 2AG 8 HG 2AG 8 -0.689 1.163 2.465 45 HB2 2AG 8 2HB 2AG 8 2.083 1.724 2.735 46 HB3 2AG 8 1HB 2AG 8 1.725 1.998 1.033 47 HA 2AG 8 HA 2AG 8 0.986 -0.537 2.503 48 H 2AG 8 H 2AG 8 3.295 -0.176 0.714 49 H ALA 9 H ALA 9 1.568 -2.128 0.280 50 HA ALA 9 HA ALA 9 0.150 -1.113 -2.040 51 HB1 ALA 9 1HB ALA 9 0.580 -3.458 -2.905 52 HB2 ALA 9 2HB ALA 9 1.447 -3.763 -1.399 53 HB3 ALA 9 3HB ALA 9 2.019 -2.519 -2.509 54 H TRP 10 H TRP 10 -1.257 -1.479 0.553 55 HA TRP 10 HA TRP 10 -3.103 -3.675 0.169 56 HB2 TRP 10 2HB TRP 10 -4.000 -3.021 2.238 57 HB3 TRP 10 1HB TRP 10 -2.276 -2.688 2.387 58 HD1 TRP 10 HD TRP 10 -1.668 -0.025 1.440 59 HE1 TRP 10 1HE TRP 10 -2.865 2.126 2.174 60 HE3 TRP 10 3HE TRP 10 -6.061 -2.007 3.018 61 HZ2 TRP 10 2HZ TRP 10 -5.359 2.904 3.277 62 HZ3 TRP 10 3HZ TRP 10 -7.864 -0.539 3.910 63 HH2 TRP 10 HH TRP 10 -7.521 1.920 4.033 64 H ARG 11 H ARG 11 -5.470 -3.267 0.158 65 HA ARG 11 HA ARG 11 -7.227 -2.531 -1.179 66 HB2 ARG 11 2HB ARG 11 -7.414 -1.183 0.865 67 HB3 ARG 11 1HB ARG 11 -6.330 0.026 0.178 68 HG2 ARG 11 2HG ARG 11 -7.927 0.846 -1.263 69 HG3 ARG 11 1HG ARG 11 -8.718 -0.719 -1.451 70 HD2 ARG 11 2HD ARG 11 -10.158 0.825 -0.195 71 HD3 ARG 11 1HD ARG 11 -9.652 -0.515 0.828 72 HE ARG 11 HE ARG 11 -8.571 1.026 2.171 73 HH11 ARG 11 1HH2 ARG 11 -9.063 2.313 -1.003 74 HH12 ARG 11 2HH2 ARG 11 -8.446 3.885 -0.612 75 HH21 ARG 11 1HH1 ARG 11 -7.762 3.085 2.691 76 HH22 ARG 11 2HH1 ARG 11 -7.709 4.321 1.479 77 H CYS 12 H CYS 12 -4.435 -2.323 -2.263 78 HA CYS 12 HA CYS 12 -4.638 -0.099 -4.161 79 HB2 CYS 12 2HB CYS 12 -2.515 -1.474 -2.906 80 HB3 CYS 12 1HB CYS 12 -2.384 -1.846 -4.617 81 HN1 NH2 13 HN1 NH2 13 -5.443 -3.460 -4.062 82 HN2 NH2 13 HN2 NH2 13 -5.632 -3.682 -5.733 Start of MODEL 10 1 H1 GLY 1 1HT GLY 1 -2.197 8.583 -1.614 2 H2 GLY 1 2HT GLY 1 -3.776 8.194 -1.123 3 H3 GLY 1 3HT GLY 1 -2.773 6.996 -1.792 4 HA2 GLY 1 2HA GLY 1 -2.211 8.415 0.756 5 HA3 GLY 1 1HA GLY 1 -2.977 6.829 0.650 6 H1E 2AG 2 HG 2AG 2 -1.233 3.708 2.612 7 HB2 2AG 2 2HB 2AG 2 1.786 3.988 2.230 8 HB3 2AG 2 1HB 2AG 2 0.726 5.149 3.014 9 HA 2AG 2 HA 2AG 2 1.387 5.860 0.734 10 H 2AG 2 H 2AG 2 -1.368 5.596 1.545 11 H CYS 3 H CYS 3 -1.324 4.433 -0.589 12 HA CYS 3 HA CYS 3 -0.620 2.001 -1.646 13 HB2 CYS 3 2HB CYS 3 -2.545 4.004 -2.175 14 HB3 CYS 3 1HB CYS 3 -1.858 3.532 -3.732 15 H SER 4 H SER 4 1.082 4.896 -2.109 16 HA SER 4 HA SER 4 2.219 4.096 -4.689 17 HB2 SER 4 2HB SER 4 2.420 6.524 -2.941 18 HB3 SER 4 1HB SER 4 3.693 6.204 -4.116 19 HG SER 4 HG SER 4 2.244 6.366 -5.741 20 H ASP 5 H ASP 5 2.602 3.251 -1.558 21 HA ASP 5 HA ASP 5 5.511 2.802 -1.764 22 HB2 ASP 5 2HB ASP 5 5.007 4.096 0.172 23 HB3 ASP 5 1HB ASP 5 3.658 3.052 0.609 24 HA PRO 6 HA PRO 6 4.500 -1.494 -2.468 25 HB2 PRO 6 2HB PRO 6 7.209 -1.818 -1.205 26 HB3 PRO 6 1HB PRO 6 6.543 -2.604 -2.651 27 HG2 PRO 6 2HG PRO 6 8.233 -0.553 -2.840 28 HG3 PRO 6 1HG PRO 6 6.891 -0.764 -3.978 29 HD2 PRO 6 2HD PRO 6 7.215 1.259 -1.834 30 HD3 PRO 6 1HD PRO 6 6.212 1.317 -3.300 31 H ARG 7 H ARG 7 5.624 -0.233 0.612 32 HA ARG 7 HA ARG 7 4.880 -2.603 2.109 33 HB2 ARG 7 2HB ARG 7 6.698 -0.767 2.650 34 HB3 ARG 7 1HB ARG 7 5.337 0.066 3.396 35 HG2 ARG 7 2HG ARG 7 6.091 -1.209 5.190 36 HG3 ARG 7 1HG ARG 7 4.889 -2.299 4.500 37 HD2 ARG 7 2HD ARG 7 6.895 -3.183 3.065 38 HD3 ARG 7 1HD ARG 7 7.887 -2.425 4.305 39 HE ARG 7 HE ARG 7 6.280 -4.812 4.602 40 HH11 ARG 7 1HH2 ARG 7 7.787 -2.110 6.146 41 HH12 ARG 7 2HH2 ARG 7 7.924 -2.887 7.687 42 HH21 ARG 7 1HH1 ARG 7 6.455 -5.844 6.616 43 HH22 ARG 7 2HH1 ARG 7 7.169 -5.006 7.954 44 H1E 2AG 8 HG 2AG 8 -0.744 1.369 2.374 45 HB2 2AG 8 2HB 2AG 8 2.052 1.867 2.734 46 HB3 2AG 8 1HB 2AG 8 1.729 2.106 1.020 47 HA 2AG 8 HA 2AG 8 0.949 -0.370 2.568 48 H 2AG 8 H 2AG 8 3.251 -0.017 0.758 49 H ALA 9 H ALA 9 1.526 -1.991 0.332 50 HA ALA 9 HA ALA 9 -0.051 -1.050 -1.919 51 HB1 ALA 9 1HB ALA 9 1.327 -3.690 -1.390 52 HB2 ALA 9 2HB ALA 9 1.948 -2.359 -2.365 53 HB3 ALA 9 3HB ALA 9 0.527 -3.255 -2.900 54 H TRP 10 H TRP 10 -1.462 -1.310 0.566 55 HA TRP 10 HA TRP 10 -3.103 -3.695 0.390 56 HB2 TRP 10 2HB TRP 10 -4.134 -2.883 2.371 57 HB3 TRP 10 1HB TRP 10 -2.410 -2.579 2.540 58 HD1 TRP 10 HD TRP 10 -1.663 0.016 1.644 59 HE1 TRP 10 1HE TRP 10 -2.864 2.225 2.149 60 HE3 TRP 10 3HE TRP 10 -6.266 -1.779 2.832 61 HZ2 TRP 10 2HZ TRP 10 -5.429 3.118 2.946 62 HZ3 TRP 10 3HZ TRP 10 -8.098 -0.216 3.468 63 HH2 TRP 10 HH TRP 10 -7.684 2.233 3.519 64 H ARG 11 H ARG 11 -5.346 -3.671 -0.009 65 HA ARG 11 HA ARG 11 -7.069 -3.163 -1.483 66 HB2 ARG 11 2HB ARG 11 -6.739 -0.827 0.375 67 HB3 ARG 11 1HB ARG 11 -7.981 -0.776 -0.874 68 HG2 ARG 11 2HG ARG 11 -7.749 -3.204 0.889 69 HG3 ARG 11 1HG ARG 11 -8.570 -1.765 1.490 70 HD2 ARG 11 2HD ARG 11 -10.313 -1.962 -0.007 71 HD3 ARG 11 1HD ARG 11 -9.311 -2.716 -1.243 72 HE ARG 11 HE ARG 11 -9.875 -4.781 -0.351 73 HH11 ARG 11 1HH2 ARG 11 -10.508 -2.248 1.921 74 HH12 ARG 11 2HH2 ARG 11 -11.316 -3.279 3.054 75 HH21 ARG 11 1HH1 ARG 11 -10.933 -6.137 1.124 76 HH22 ARG 11 2HH1 ARG 11 -11.558 -5.484 2.602 77 H CYS 12 H CYS 12 -4.262 -2.375 -2.246 78 HA CYS 12 HA CYS 12 -4.554 -0.042 -3.939 79 HB2 CYS 12 2HB CYS 12 -2.423 -1.362 -2.755 80 HB3 CYS 12 1HB CYS 12 -2.235 -1.748 -4.458 81 HN1 NH2 13 HN1 NH2 13 -5.149 -3.446 -4.309 82 HN2 NH2 13 HN2 NH2 13 -5.319 -3.439 -5.998 Start of MODEL 11 1 H1 GLY 1 1HT GLY 1 -1.967 9.555 0.665 2 H2 GLY 1 2HT GLY 1 -1.324 8.558 1.881 3 H3 GLY 1 3HT GLY 1 -3.002 8.809 1.784 4 HA2 GLY 1 2HA GLY 1 -2.957 6.817 0.752 5 HA3 GLY 1 1HA GLY 1 -2.592 7.841 -0.639 6 H1E 2AG 2 HG 2AG 2 -1.185 3.583 2.665 7 HB2 2AG 2 2HB 2AG 2 1.821 3.888 2.180 8 HB3 2AG 2 1HB 2AG 2 0.780 5.048 2.989 9 HA 2AG 2 HA 2AG 2 1.367 5.735 0.680 10 H 2AG 2 H 2AG 2 -1.409 5.423 1.498 11 H CYS 3 H CYS 3 -1.363 4.395 -0.647 12 HA CYS 3 HA CYS 3 -0.696 1.930 -1.689 13 HB2 CYS 3 2HB CYS 3 -2.606 3.945 -2.214 14 HB3 CYS 3 1HB CYS 3 -1.923 3.473 -3.772 15 H SER 4 H SER 4 1.078 4.753 -2.082 16 HA SER 4 HA SER 4 2.181 4.018 -4.694 17 HB2 SER 4 2HB SER 4 3.206 6.233 -2.932 18 HB3 SER 4 1HB SER 4 3.255 6.106 -4.688 19 HG SER 4 HG SER 4 1.594 7.523 -3.664 20 H ASP 5 H ASP 5 2.751 3.598 -1.350 21 HA ASP 5 HA ASP 5 5.578 2.933 -1.647 22 HB2 ASP 5 2HB ASP 5 5.083 4.149 0.334 23 HB3 ASP 5 1HB ASP 5 3.700 3.120 0.709 24 HA PRO 6 HA PRO 6 4.600 -1.352 -2.449 25 HB2 PRO 6 2HB PRO 6 7.323 -1.694 -1.224 26 HB3 PRO 6 1HB PRO 6 6.650 -2.433 -2.692 27 HG2 PRO 6 2HG PRO 6 8.326 -0.361 -2.813 28 HG3 PRO 6 1HG PRO 6 6.990 -0.552 -3.959 29 HD2 PRO 6 2HD PRO 6 7.294 1.413 -1.762 30 HD3 PRO 6 1HD PRO 6 6.278 1.495 -3.218 31 H ARG 7 H ARG 7 5.723 -0.144 0.642 32 HA ARG 7 HA ARG 7 5.002 -2.555 2.095 33 HB2 ARG 7 2HB ARG 7 6.628 -0.289 2.591 34 HB3 ARG 7 1HB ARG 7 5.340 -0.239 3.792 35 HG2 ARG 7 2HG ARG 7 5.823 -2.646 4.322 36 HG3 ARG 7 1HG ARG 7 7.205 -2.563 3.231 37 HD2 ARG 7 2HD ARG 7 8.394 -1.863 5.029 38 HD3 ARG 7 1HD ARG 7 7.544 -0.331 4.858 39 HE ARG 7 HE ARG 7 6.299 -0.875 6.743 40 HH11 ARG 7 1HH2 ARG 7 7.906 -3.658 5.460 41 HH12 ARG 7 2HH2 ARG 7 7.500 -4.681 6.797 42 HH21 ARG 7 1HH1 ARG 7 5.760 -2.211 8.500 43 HH22 ARG 7 2HH1 ARG 7 6.284 -3.862 8.517 44 H1E 2AG 8 HG 2AG 8 -0.665 1.249 2.460 45 HB2 2AG 8 2HB 2AG 8 2.122 1.749 2.750 46 HB3 2AG 8 1HB 2AG 8 1.774 2.021 1.047 47 HA 2AG 8 HA 2AG 8 1.014 -0.491 2.548 48 H 2AG 8 H 2AG 8 3.256 -0.204 0.665 49 H ALA 9 H ALA 9 1.491 -2.116 0.322 50 HA ALA 9 HA ALA 9 -0.059 -1.090 -1.923 51 HB1 ALA 9 1HB ALA 9 0.624 -3.030 -3.090 52 HB2 ALA 9 2HB ALA 9 0.982 -3.900 -1.598 53 HB3 ALA 9 3HB ALA 9 2.021 -2.571 -2.115 54 H TRP 10 H TRP 10 -1.512 -1.270 0.481 55 HA TRP 10 HA TRP 10 -3.194 -3.641 0.327 56 HB2 TRP 10 2HB TRP 10 -4.178 -2.830 2.334 57 HB3 TRP 10 1HB TRP 10 -2.444 -2.576 2.488 58 HD1 TRP 10 HD TRP 10 -1.636 0.008 1.619 59 HE1 TRP 10 1HE TRP 10 -2.764 2.242 2.179 60 HE3 TRP 10 3HE TRP 10 -6.274 -1.668 2.832 61 HZ2 TRP 10 2HZ TRP 10 -5.293 3.198 3.024 62 HZ3 TRP 10 3HZ TRP 10 -8.052 -0.067 3.515 63 HH2 TRP 10 HH TRP 10 -7.571 2.369 3.606 64 H ARG 11 H ARG 11 -5.482 -3.509 0.023 65 HA ARG 11 HA ARG 11 -7.215 -2.923 -1.416 66 HB2 ARG 11 2HB ARG 11 -6.691 -0.546 0.352 67 HB3 ARG 11 1HB ARG 11 -7.974 -0.485 -0.855 68 HG2 ARG 11 2HG ARG 11 -7.801 -2.850 0.995 69 HG3 ARG 11 1HG ARG 11 -8.513 -1.345 1.577 70 HD2 ARG 11 2HD ARG 11 -9.435 -2.329 -1.085 71 HD3 ARG 11 1HD ARG 11 -9.973 -3.229 0.330 72 HE ARG 11 HE ARG 11 -10.753 -0.531 -0.405 73 HH11 ARG 11 1HH2 ARG 11 -10.462 -2.925 2.077 74 HH12 ARG 11 2HH2 ARG 11 -11.684 -2.227 3.087 75 HH21 ARG 11 1HH1 ARG 11 -12.358 0.391 0.915 76 HH22 ARG 11 2HH1 ARG 11 -12.756 -0.349 2.429 77 H CYS 12 H CYS 12 -4.398 -2.379 -2.276 78 HA CYS 12 HA CYS 12 -4.613 -0.082 -4.050 79 HB2 CYS 12 2HB CYS 12 -2.514 -1.429 -2.792 80 HB3 CYS 12 1HB CYS 12 -2.312 -1.810 -4.495 81 HN1 NH2 13 HN1 NH2 13 -3.310 -0.984 -6.363 82 HN2 NH2 13 HN2 NH2 13 -4.287 -2.119 -7.160 Start of MODEL 12 1 H1 GLY 1 1HT GLY 1 -3.003 9.042 -0.996 2 H2 GLY 1 2HT GLY 1 -3.230 7.443 -1.525 3 H3 GLY 1 3HT GLY 1 -1.718 8.195 -1.708 4 HA2 GLY 1 2HA GLY 1 -2.056 8.439 0.929 5 HA3 GLY 1 1HA GLY 1 -2.884 6.913 0.612 6 H1E 2AG 2 HG 2AG 2 -1.223 3.618 2.606 7 HB2 2AG 2 2HB 2AG 2 1.799 3.902 2.217 8 HB3 2AG 2 1HB 2AG 2 0.740 5.067 2.995 9 HA 2AG 2 HA 2AG 2 1.425 5.742 0.699 10 H 2AG 2 H 2AG 2 -1.367 5.524 1.473 11 H CYS 3 H CYS 3 -1.332 4.441 -0.637 12 HA CYS 3 HA CYS 3 -0.688 1.973 -1.684 13 HB2 CYS 3 2HB CYS 3 -2.591 3.999 -2.185 14 HB3 CYS 3 1HB CYS 3 -1.928 3.527 -3.753 15 H SER 4 H SER 4 1.112 4.775 -2.093 16 HA SER 4 HA SER 4 2.191 3.996 -4.710 17 HB2 SER 4 2HB SER 4 3.158 6.110 -4.810 18 HB3 SER 4 1HB SER 4 1.709 6.440 -3.863 19 HG SER 4 HG SER 4 4.339 6.570 -3.159 20 H ASP 5 H ASP 5 2.694 3.480 -1.424 21 HA ASP 5 HA ASP 5 5.560 2.915 -1.672 22 HB2 ASP 5 2HB ASP 5 5.100 4.123 0.297 23 HB3 ASP 5 1HB ASP 5 3.644 3.191 0.637 24 HA PRO 6 HA PRO 6 4.669 -1.375 -2.421 25 HB2 PRO 6 2HB PRO 6 7.025 -2.479 -1.581 26 HB3 PRO 6 1HB PRO 6 6.854 -1.617 -3.123 27 HG2 PRO 6 2HG PRO 6 7.984 -0.662 -0.538 28 HG3 PRO 6 1HG PRO 6 8.546 -0.370 -2.193 29 HD2 PRO 6 2HD PRO 6 7.102 1.468 -0.761 30 HD3 PRO 6 1HD PRO 6 7.064 1.370 -2.535 31 H ARG 7 H ARG 7 5.658 -0.130 0.679 32 HA ARG 7 HA ARG 7 4.942 -2.567 2.115 33 HB2 ARG 7 2HB ARG 7 6.445 -0.154 2.681 34 HB3 ARG 7 1HB ARG 7 5.254 -0.441 3.947 35 HG2 ARG 7 2HG ARG 7 6.079 -2.788 4.141 36 HG3 ARG 7 1HG ARG 7 7.326 -2.420 2.950 37 HD2 ARG 7 2HD ARG 7 8.636 -1.589 4.585 38 HD3 ARG 7 1HD ARG 7 7.410 -0.378 4.952 39 HE ARG 7 HE ARG 7 6.969 -1.591 6.862 40 HH11 ARG 7 1HH2 ARG 7 8.185 -3.672 4.380 41 HH12 ARG 7 2HH2 ARG 7 8.144 -5.097 5.363 42 HH21 ARG 7 1HH1 ARG 7 6.910 -3.456 8.157 43 HH22 ARG 7 2HH1 ARG 7 7.420 -4.975 7.500 44 H1E 2AG 8 HG 2AG 8 -0.716 1.281 2.379 45 HB2 2AG 8 2HB 2AG 8 2.070 1.769 2.747 46 HB3 2AG 8 1HB 2AG 8 1.760 2.039 1.036 47 HA 2AG 8 HA 2AG 8 0.970 -0.467 2.531 48 H 2AG 8 H 2AG 8 3.234 -0.189 0.672 49 H ALA 9 H ALA 9 1.477 -2.092 0.300 50 HA ALA 9 HA ALA 9 -0.084 -1.067 -1.941 51 HB1 ALA 9 1HB ALA 9 0.416 -3.374 -2.887 52 HB2 ALA 9 2HB ALA 9 1.402 -3.650 -1.451 53 HB3 ALA 9 3HB ALA 9 1.819 -2.353 -2.570 54 H TRP 10 H TRP 10 -1.504 -1.303 0.492 55 HA TRP 10 HA TRP 10 -3.158 -3.689 0.336 56 HB2 TRP 10 2HB TRP 10 -4.148 -2.888 2.343 57 HB3 TRP 10 1HB TRP 10 -2.419 -2.603 2.490 58 HD1 TRP 10 HD TRP 10 -1.665 -0.005 1.600 59 HE1 TRP 10 1HE TRP 10 -2.833 2.209 2.160 60 HE3 TRP 10 3HE TRP 10 -6.258 -1.768 2.853 61 HZ2 TRP 10 2HZ TRP 10 -5.374 3.118 3.020 62 HZ3 TRP 10 3HZ TRP 10 -8.064 -0.200 3.544 63 HH2 TRP 10 HH TRP 10 -7.629 2.245 3.622 64 H ARG 11 H ARG 11 -5.424 -3.623 -0.003 65 HA ARG 11 HA ARG 11 -7.166 -3.074 -1.448 66 HB2 ARG 11 2HB ARG 11 -6.757 -0.733 0.395 67 HB3 ARG 11 1HB ARG 11 -8.039 -0.693 -0.815 68 HG2 ARG 11 2HG ARG 11 -7.787 -3.126 0.925 69 HG3 ARG 11 1HG ARG 11 -8.504 -1.669 1.611 70 HD2 ARG 11 2HD ARG 11 -10.247 -1.636 -0.003 71 HD3 ARG 11 1HD ARG 11 -9.419 -2.795 -1.038 72 HE ARG 11 HE ARG 11 -10.276 -4.508 0.279 73 HH11 ARG 11 1HH2 ARG 11 -10.574 -1.443 1.858 74 HH12 ARG 11 2HH2 ARG 11 -11.555 -2.049 3.151 75 HH21 ARG 11 1HH1 ARG 11 -11.560 -5.310 1.974 76 HH22 ARG 11 2HH1 ARG 11 -12.111 -4.237 3.217 77 H CYS 12 H CYS 12 -4.372 -2.376 -2.274 78 HA CYS 12 HA CYS 12 -4.647 -0.015 -3.939 79 HB2 CYS 12 2HB CYS 12 -2.520 -1.366 -2.781 80 HB3 CYS 12 1HB CYS 12 -2.354 -1.746 -4.489 81 HN1 NH2 13 HN1 NH2 13 -4.873 -0.033 -6.237 82 HN2 NH2 13 HN2 NH2 13 -5.237 -1.438 -7.115 Start of MODEL 13 1 H1 GLY 1 1HT GLY 1 -3.143 6.276 1.395 2 H2 GLY 1 2HT GLY 1 -2.835 6.206 -0.274 3 H3 GLY 1 3HT GLY 1 -3.971 7.312 0.337 4 HA2 GLY 1 2HA GLY 1 -2.060 8.578 -0.122 5 HA3 GLY 1 1HA GLY 1 -2.098 8.354 1.628 6 H1E 2AG 2 HG 2AG 2 -1.226 3.654 2.579 7 HB2 2AG 2 2HB 2AG 2 1.803 3.926 2.231 8 HB3 2AG 2 1HB 2AG 2 0.742 5.092 3.005 9 HA 2AG 2 HA 2AG 2 1.449 5.772 0.715 10 H 2AG 2 H 2AG 2 -1.458 5.410 1.108 11 H CYS 3 H CYS 3 -1.328 4.439 -0.600 12 HA CYS 3 HA CYS 3 -0.647 1.988 -1.663 13 HB2 CYS 3 2HB CYS 3 -2.589 3.982 -2.167 14 HB3 CYS 3 1HB CYS 3 -1.916 3.517 -3.733 15 H SER 4 H SER 4 1.104 4.821 -2.063 16 HA SER 4 HA SER 4 2.191 4.083 -4.684 17 HB2 SER 4 2HB SER 4 2.553 6.450 -2.853 18 HB3 SER 4 1HB SER 4 3.637 6.166 -4.212 19 HG SER 4 HG SER 4 1.456 5.885 -5.363 20 H ASP 5 H ASP 5 2.666 3.415 -1.447 21 HA ASP 5 HA ASP 5 5.543 2.864 -1.714 22 HB2 ASP 5 2HB ASP 5 5.076 4.107 0.257 23 HB3 ASP 5 1HB ASP 5 3.684 3.098 0.657 24 HA PRO 6 HA PRO 6 4.500 -1.420 -2.462 25 HB2 PRO 6 2HB PRO 6 7.231 -1.792 -1.267 26 HB3 PRO 6 1HB PRO 6 6.528 -2.533 -2.719 27 HG2 PRO 6 2HG PRO 6 8.236 -0.490 -2.880 28 HG3 PRO 6 1HG PRO 6 6.883 -0.671 -4.009 29 HD2 PRO 6 2HD PRO 6 7.243 1.313 -1.836 30 HD3 PRO 6 1HD PRO 6 6.209 1.395 -3.280 31 H ARG 7 H ARG 7 5.659 -0.191 0.602 32 HA ARG 7 HA ARG 7 4.953 -2.583 2.087 33 HB2 ARG 7 2HB ARG 7 6.548 -0.279 2.554 34 HB3 ARG 7 1HB ARG 7 5.272 -0.265 3.770 35 HG2 ARG 7 2HG ARG 7 5.815 -2.622 4.338 36 HG3 ARG 7 1HG ARG 7 7.126 -2.587 3.159 37 HD2 ARG 7 2HD ARG 7 8.342 -0.968 4.400 38 HD3 ARG 7 1HD ARG 7 6.948 -0.575 5.402 39 HE ARG 7 HE ARG 7 7.433 -2.431 6.726 40 HH11 ARG 7 1HH2 ARG 7 9.192 -2.503 3.748 41 HH12 ARG 7 2HH2 ARG 7 10.208 -3.825 4.220 42 HH21 ARG 7 1HH1 ARG 7 8.758 -4.170 7.351 43 HH22 ARG 7 2HH1 ARG 7 9.962 -4.767 6.259 44 H1E 2AG 8 HG 2AG 8 -0.726 1.315 2.381 45 HB2 2AG 8 2HB 2AG 8 2.059 1.799 2.790 46 HB3 2AG 8 1HB 2AG 8 1.778 2.065 1.073 47 HA 2AG 8 HA 2AG 8 0.987 -0.439 2.575 48 H 2AG 8 H 2AG 8 3.250 -0.096 0.718 49 H ALA 9 H ALA 9 1.501 -2.057 0.342 50 HA ALA 9 HA ALA 9 -0.085 -1.072 -1.896 51 HB1 ALA 9 1HB ALA 9 1.857 -2.372 -2.462 52 HB2 ALA 9 2HB ALA 9 0.435 -3.335 -2.862 53 HB3 ALA 9 3HB ALA 9 1.352 -3.686 -1.397 54 H TRP 10 H TRP 10 -1.537 -1.258 0.501 55 HA TRP 10 HA TRP 10 -3.161 -3.671 0.368 56 HB2 TRP 10 2HB TRP 10 -4.194 -2.851 2.350 57 HB3 TRP 10 1HB TRP 10 -2.466 -2.579 2.527 58 HD1 TRP 10 HD TRP 10 -1.673 0.009 1.659 59 HE1 TRP 10 1HE TRP 10 -2.835 2.233 2.188 60 HE3 TRP 10 3HE TRP 10 -6.312 -1.714 2.805 61 HZ2 TRP 10 2HZ TRP 10 -5.389 3.165 2.982 62 HZ3 TRP 10 3HZ TRP 10 -8.120 -0.129 3.447 63 HH2 TRP 10 HH TRP 10 -7.667 2.313 3.532 64 H ARG 11 H ARG 11 -5.415 -3.628 -0.020 65 HA ARG 11 HA ARG 11 -7.135 -3.095 -1.493 66 HB2 ARG 11 2HB ARG 11 -6.760 -0.741 0.339 67 HB3 ARG 11 1HB ARG 11 -8.007 -0.694 -0.908 68 HG2 ARG 11 2HG ARG 11 -7.824 -3.117 0.859 69 HG3 ARG 11 1HG ARG 11 -8.560 -1.649 1.502 70 HD2 ARG 11 2HD ARG 11 -10.193 -1.605 -0.274 71 HD3 ARG 11 1HD ARG 11 -9.385 -2.917 -1.123 72 HE ARG 11 HE ARG 11 -11.083 -3.158 1.244 73 HH11 ARG 11 1HH2 ARG 11 -8.811 -4.590 -0.944 74 HH12 ARG 11 2HH2 ARG 11 -9.256 -6.218 -0.554 75 HH21 ARG 11 1HH1 ARG 11 -11.672 -5.285 1.754 76 HH22 ARG 11 2HH1 ARG 11 -10.877 -6.611 0.973 77 H CYS 12 H CYS 12 -4.318 -2.393 -2.254 78 HA CYS 12 HA CYS 12 -4.562 -0.070 -3.977 79 HB2 CYS 12 2HB CYS 12 -2.462 -1.392 -2.729 80 HB3 CYS 12 1HB CYS 12 -2.239 -1.782 -4.428 81 HN1 NH2 13 HN1 NH2 13 -4.585 -3.620 -4.380 82 HN2 NH2 13 HN2 NH2 13 -4.970 -3.589 -6.032 Start of MODEL 14 1 H1 GLY 1 1HT GLY 1 -4.747 4.168 -0.089 2 H2 GLY 1 2HT GLY 1 -5.502 4.282 1.429 3 H3 GLY 1 3HT GLY 1 -4.323 3.091 1.152 4 HA2 GLY 1 2HA GLY 1 -3.653 5.946 0.864 5 HA3 GLY 1 1HA GLY 1 -3.657 5.184 2.454 6 H1E 2AG 2 HG 2AG 2 -1.002 3.356 3.044 7 HB2 2AG 2 2HB 2AG 2 1.791 3.801 1.880 8 HB3 2AG 2 1HB 2AG 2 0.897 4.932 2.882 9 HA 2AG 2 HA 2AG 2 0.805 5.714 0.616 10 H 2AG 2 H 2AG 2 -1.336 6.218 1.275 11 H CYS 3 H CYS 3 -1.646 4.134 -0.731 12 HA CYS 3 HA CYS 3 -0.849 1.756 -1.843 13 HB2 CYS 3 2HB CYS 3 -2.771 3.769 -2.394 14 HB3 CYS 3 1HB CYS 3 -2.004 3.355 -3.928 15 H SER 4 H SER 4 0.819 4.688 -2.098 16 HA SER 4 HA SER 4 2.124 3.947 -4.630 17 HB2 SER 4 2HB SER 4 1.445 6.423 -3.411 18 HB3 SER 4 1HB SER 4 3.204 6.342 -3.476 19 HG SER 4 HG SER 4 2.744 5.546 -5.741 20 H ASP 5 H ASP 5 2.450 2.841 -1.703 21 HA ASP 5 HA ASP 5 5.410 2.897 -1.731 22 HB2 ASP 5 2HB ASP 5 4.407 4.182 0.169 23 HB3 ASP 5 1HB ASP 5 3.666 2.685 0.727 24 HA PRO 6 HA PRO 6 4.971 -1.493 -2.343 25 HB2 PRO 6 2HB PRO 6 7.623 -1.476 -0.932 26 HB3 PRO 6 1HB PRO 6 7.137 -2.346 -2.401 27 HG2 PRO 6 2HG PRO 6 8.586 -0.107 -2.512 28 HG3 PRO 6 1HG PRO 6 7.368 -0.499 -3.738 29 HD2 PRO 6 2HD PRO 6 7.294 1.589 -1.638 30 HD3 PRO 6 1HD PRO 6 6.380 1.484 -3.159 31 H ARG 7 H ARG 7 5.824 -0.053 0.745 32 HA ARG 7 HA ARG 7 5.117 -2.463 2.242 33 HB2 ARG 7 2HB ARG 7 6.685 -0.118 2.739 34 HB3 ARG 7 1HB ARG 7 5.415 -0.193 3.957 35 HG2 ARG 7 2HG ARG 7 6.045 -2.544 4.443 36 HG3 ARG 7 1HG ARG 7 7.354 -2.419 3.266 37 HD2 ARG 7 2HD ARG 7 7.035 -0.816 5.815 38 HD3 ARG 7 1HD ARG 7 8.283 -2.005 5.458 39 HE ARG 7 HE ARG 7 8.308 0.739 4.684 40 HH11 ARG 7 1HH2 ARG 7 9.113 -2.464 3.650 41 HH12 ARG 7 2HH2 ARG 7 10.388 -1.952 2.595 42 HH21 ARG 7 1HH1 ARG 7 9.974 1.418 3.300 43 HH22 ARG 7 2HH1 ARG 7 10.876 0.246 2.398 44 H1E 2AG 8 HG 2AG 8 -0.413 1.040 2.768 45 HB2 2AG 8 2HB 2AG 8 2.332 1.703 2.398 46 HB3 2AG 8 1HB 2AG 8 1.582 1.888 0.817 47 HA 2AG 8 HA 2AG 8 1.065 -0.589 2.432 48 H 2AG 8 H 2AG 8 3.332 -0.478 0.597 49 H ALA 9 H ALA 9 1.528 -2.322 0.363 50 HA ALA 9 HA ALA 9 0.242 -1.383 -2.064 51 HB1 ALA 9 1HB ALA 9 2.134 -3.102 -1.939 52 HB2 ALA 9 2HB ALA 9 0.768 -3.504 -2.979 53 HB3 ALA 9 3HB ALA 9 0.912 -4.245 -1.385 54 H TRP 10 H TRP 10 -1.237 -1.429 0.510 55 HA TRP 10 HA TRP 10 -3.265 -3.482 0.179 56 HB2 TRP 10 2HB TRP 10 -4.094 -2.732 2.242 57 HB3 TRP 10 1HB TRP 10 -2.347 -2.574 2.390 58 HD1 TRP 10 HD TRP 10 -1.473 0.025 1.463 59 HE1 TRP 10 1HE TRP 10 -2.458 2.276 2.220 60 HE3 TRP 10 3HE TRP 10 -6.038 -1.539 3.034 61 HZ2 TRP 10 2HZ TRP 10 -4.868 3.280 3.340 62 HZ3 TRP 10 3HZ TRP 10 -7.687 0.086 3.949 63 HH2 TRP 10 HH TRP 10 -7.110 2.499 4.094 64 H ARG 11 H ARG 11 -5.601 -2.785 0.219 65 HA ARG 11 HA ARG 11 -7.284 -1.891 -1.101 66 HB2 ARG 11 2HB ARG 11 -6.115 0.143 0.625 67 HB3 ARG 11 1HB ARG 11 -6.822 0.867 -0.817 68 HG2 ARG 11 2HG ARG 11 -8.922 -0.427 -0.373 69 HG3 ARG 11 1HG ARG 11 -8.211 -0.989 1.139 70 HD2 ARG 11 2HD ARG 11 -8.895 0.908 2.146 71 HD3 ARG 11 1HD ARG 11 -7.881 1.845 1.052 72 HE ARG 11 HE ARG 11 -10.753 1.418 0.826 73 HH11 ARG 11 1HH2 ARG 11 -7.784 2.369 -0.678 74 HH12 ARG 11 2HH2 ARG 11 -8.552 3.299 -1.920 75 HH21 ARG 11 1HH1 ARG 11 -11.765 2.635 -0.801 76 HH22 ARG 11 2HH1 ARG 11 -10.806 3.450 -1.990 77 H CYS 12 H CYS 12 -4.515 -2.216 -2.239 78 HA CYS 12 HA CYS 12 -4.555 -0.242 -4.417 79 HB2 CYS 12 2HB CYS 12 -2.515 -1.673 -2.965 80 HB3 CYS 12 1HB CYS 12 -2.355 -1.996 -4.681 81 HN1 NH2 13 HN1 NH2 13 -4.432 -1.029 -6.680 82 HN2 NH2 13 HN2 NH2 13 -5.064 -2.552 -7.086 Start of MODEL 15 1 H1 GLY 1 1HT GLY 1 -2.573 6.623 -1.652 2 H2 GLY 1 2HT GLY 1 -3.657 7.877 -1.280 3 H3 GLY 1 3HT GLY 1 -3.730 6.406 -0.431 4 HA2 GLY 1 2HA GLY 1 -1.977 8.681 -0.060 5 HA3 GLY 1 1HA GLY 1 -2.540 7.489 1.112 6 H1E 2AG 2 HG 2AG 2 -1.245 3.668 2.558 7 HB2 2AG 2 2HB 2AG 2 1.781 3.928 2.215 8 HB3 2AG 2 1HB 2AG 2 0.724 5.094 2.993 9 HA 2AG 2 HA 2AG 2 1.450 5.784 0.708 10 H 2AG 2 H 2AG 2 -1.310 5.672 1.522 11 H CYS 3 H CYS 3 -1.316 4.508 -0.652 12 HA CYS 3 HA CYS 3 -0.668 2.039 -1.699 13 HB2 CYS 3 2HB CYS 3 -2.574 4.061 -2.207 14 HB3 CYS 3 1HB CYS 3 -1.906 3.589 -3.771 15 H SER 4 H SER 4 1.154 4.811 -2.069 16 HA SER 4 HA SER 4 2.243 4.045 -4.691 17 HB2 SER 4 2HB SER 4 2.332 6.485 -2.984 18 HB3 SER 4 1HB SER 4 3.737 6.163 -3.996 19 HG SER 4 HG SER 4 2.582 6.882 -5.584 20 H ASP 5 H ASP 5 2.662 3.346 -1.478 21 HA ASP 5 HA ASP 5 5.559 2.857 -1.694 22 HB2 ASP 5 2HB ASP 5 5.037 4.110 0.261 23 HB3 ASP 5 1HB ASP 5 3.670 3.066 0.655 24 HA PRO 6 HA PRO 6 4.583 -1.438 -2.432 25 HB2 PRO 6 2HB PRO 6 7.287 -1.786 -1.170 26 HB3 PRO 6 1HB PRO 6 6.627 -2.530 -2.641 27 HG2 PRO 6 2HG PRO 6 8.323 -0.471 -2.748 28 HG3 PRO 6 1HG PRO 6 7.008 -0.667 -3.919 29 HD2 PRO 6 2HD PRO 6 7.282 1.324 -1.742 30 HD3 PRO 6 1HD PRO 6 6.290 1.391 -3.215 31 H ARG 7 H ARG 7 5.622 -0.167 0.651 32 HA ARG 7 HA ARG 7 4.879 -2.563 2.127 33 HB2 ARG 7 2HB ARG 7 6.499 -0.277 2.623 34 HB3 ARG 7 1HB ARG 7 5.209 -0.258 3.824 35 HG2 ARG 7 2HG ARG 7 5.730 -2.690 4.287 36 HG3 ARG 7 1HG ARG 7 7.147 -2.517 3.252 37 HD2 ARG 7 2HD ARG 7 7.761 -0.505 4.744 38 HD3 ARG 7 1HD ARG 7 6.562 -1.134 5.870 39 HE ARG 7 HE ARG 7 7.990 -2.931 6.332 40 HH11 ARG 7 1HH2 ARG 7 9.095 -1.037 3.655 41 HH12 ARG 7 2HH2 ARG 7 10.649 -1.798 3.581 42 HH21 ARG 7 1HH1 ARG 7 10.022 -3.939 6.237 43 HH22 ARG 7 2HH1 ARG 7 11.175 -3.442 5.042 44 H1E 2AG 8 HG 2AG 8 -0.766 1.329 2.306 45 HB2 2AG 8 2HB 2AG 8 2.030 1.803 2.705 46 HB3 2AG 8 1HB 2AG 8 1.727 2.061 0.990 47 HA 2AG 8 HA 2AG 8 0.918 -0.428 2.504 48 H 2AG 8 H 2AG 8 3.198 -0.170 0.660 49 H ALA 9 H ALA 9 1.428 -2.080 0.299 50 HA ALA 9 HA ALA 9 -0.090 -1.077 -1.976 51 HB1 ALA 9 1HB ALA 9 0.508 -3.146 -3.057 52 HB2 ALA 9 2HB ALA 9 1.031 -3.850 -1.527 53 HB3 ALA 9 3HB ALA 9 1.942 -2.520 -2.244 54 H TRP 10 H TRP 10 -1.392 -1.446 0.645 55 HA TRP 10 HA TRP 10 -3.132 -3.727 0.460 56 HB2 TRP 10 2HB TRP 10 -4.150 -2.847 2.417 57 HB3 TRP 10 1HB TRP 10 -2.425 -2.538 2.574 58 HD1 TRP 10 HD TRP 10 -1.685 0.015 1.546 59 HE1 TRP 10 1HE TRP 10 -2.873 2.247 1.990 60 HE3 TRP 10 3HE TRP 10 -6.267 -1.719 2.863 61 HZ2 TRP 10 2HZ TRP 10 -5.428 3.176 2.790 62 HZ3 TRP 10 3HZ TRP 10 -8.092 -0.135 3.463 63 HH2 TRP 10 HH TRP 10 -7.680 2.315 3.420 64 H ARG 11 H ARG 11 -5.343 -3.716 0.012 65 HA ARG 11 HA ARG 11 -7.053 -3.228 -1.496 66 HB2 ARG 11 2HB ARG 11 -6.785 -0.885 0.370 67 HB3 ARG 11 1HB ARG 11 -8.040 -0.898 -0.871 68 HG2 ARG 11 2HG ARG 11 -8.699 -3.207 0.031 69 HG3 ARG 11 1HG ARG 11 -7.665 -2.844 1.414 70 HD2 ARG 11 2HD ARG 11 -9.483 -1.820 2.300 71 HD3 ARG 11 1HD ARG 11 -9.168 -0.530 1.144 72 HE ARG 11 HE ARG 11 -10.710 -2.611 -0.054 73 HH11 ARG 11 1HH2 ARG 11 -10.841 0.051 2.154 74 HH12 ARG 11 2HH2 ARG 11 -12.518 0.379 1.871 75 HH21 ARG 11 1HH1 ARG 11 -12.905 -2.186 -0.430 76 HH22 ARG 11 2HH1 ARG 11 -13.688 -0.887 0.407 77 H CYS 12 H CYS 12 -4.265 -2.365 -2.243 78 HA CYS 12 HA CYS 12 -4.608 0.016 -3.835 79 HB2 CYS 12 2HB CYS 12 -2.444 -1.306 -2.769 80 HB3 CYS 12 1HB CYS 12 -2.308 -1.698 -4.476 81 HN1 NH2 13 HN1 NH2 13 -4.728 0.098 -6.162 82 HN2 NH2 13 HN2 NH2 13 -5.160 -1.260 -7.086 Start of MODEL 16 1 H1 GLY 1 1HT GLY 1 -3.608 6.912 -0.843 2 H2 GLY 1 2HT GLY 1 -2.207 6.842 -1.802 3 H3 GLY 1 3HT GLY 1 -3.025 8.317 -1.594 4 HA2 GLY 1 2HA GLY 1 -1.682 8.773 0.090 5 HA3 GLY 1 1HA GLY 1 -2.459 7.447 0.958 6 H1E 2AG 2 HG 2AG 2 -1.281 3.628 2.478 7 HB2 2AG 2 2HB 2AG 2 1.761 3.880 2.293 8 HB3 2AG 2 1HB 2AG 2 0.666 5.049 3.011 9 HA 2AG 2 HA 2AG 2 1.542 5.695 0.747 10 H 2AG 2 H 2AG 2 -1.244 5.716 1.479 11 H CYS 3 H CYS 3 -1.270 4.483 -0.626 12 HA CYS 3 HA CYS 3 -0.634 2.009 -1.684 13 HB2 CYS 3 2HB CYS 3 -2.555 4.029 -2.158 14 HB3 CYS 3 1HB CYS 3 -1.906 3.565 -3.732 15 H SER 4 H SER 4 1.140 4.821 -2.080 16 HA SER 4 HA SER 4 2.227 4.057 -4.702 17 HB2 SER 4 2HB SER 4 2.229 6.512 -3.037 18 HB3 SER 4 1HB SER 4 3.699 6.210 -3.958 19 HG SER 4 HG SER 4 1.939 5.706 -5.682 20 H ASP 5 H ASP 5 2.651 3.349 -1.508 21 HA ASP 5 HA ASP 5 5.552 2.883 -1.714 22 HB2 ASP 5 2HB ASP 5 5.011 4.165 0.228 23 HB3 ASP 5 1HB ASP 5 3.667 3.101 0.641 24 HA PRO 6 HA PRO 6 4.531 -1.411 -2.428 25 HB2 PRO 6 2HB PRO 6 7.257 -1.761 -1.216 26 HB3 PRO 6 1HB PRO 6 6.565 -2.516 -2.665 27 HG2 PRO 6 2HG PRO 6 8.268 -0.464 -2.827 28 HG3 PRO 6 1HG PRO 6 6.931 -0.668 -3.970 29 HD2 PRO 6 2HD PRO 6 7.252 1.348 -1.826 30 HD3 PRO 6 1HD PRO 6 6.227 1.397 -3.276 31 H ARG 7 H ARG 7 5.665 -0.136 0.630 32 HA ARG 7 HA ARG 7 4.958 -2.507 2.149 33 HB2 ARG 7 2HB ARG 7 6.683 -0.422 2.594 34 HB3 ARG 7 1HB ARG 7 5.317 0.037 3.607 35 HG2 ARG 7 2HG ARG 7 5.363 -2.200 4.668 36 HG3 ARG 7 1HG ARG 7 6.750 -2.636 3.671 37 HD2 ARG 7 2HD ARG 7 7.236 -0.104 4.993 38 HD3 ARG 7 1HD ARG 7 6.804 -1.335 6.175 39 HE ARG 7 HE ARG 7 8.684 -2.455 4.416 40 HH11 ARG 7 1HH2 ARG 7 8.402 0.050 6.787 41 HH12 ARG 7 2HH2 ARG 7 10.063 -0.030 7.272 42 HH21 ARG 7 1HH1 ARG 7 10.865 -2.566 5.048 43 HH22 ARG 7 2HH1 ARG 7 11.456 -1.511 6.288 44 H1E 2AG 8 HG 2AG 8 -0.791 1.290 2.244 45 HB2 2AG 8 2HB 2AG 8 1.978 1.756 2.786 46 HB3 2AG 8 1HB 2AG 8 1.766 2.027 1.060 47 HA 2AG 8 HA 2AG 8 0.938 -0.478 2.538 48 H 2AG 8 H 2AG 8 3.190 -0.201 0.666 49 H ALA 9 H ALA 9 1.431 -2.121 0.336 50 HA ALA 9 HA ALA 9 -0.101 -1.122 -1.932 51 HB1 ALA 9 1HB ALA 9 0.569 -3.107 -3.057 52 HB2 ALA 9 2HB ALA 9 0.968 -3.917 -1.543 53 HB3 ALA 9 3HB ALA 9 1.972 -2.589 -2.124 54 H TRP 10 H TRP 10 -1.491 -1.379 0.574 55 HA TRP 10 HA TRP 10 -3.182 -3.723 0.425 56 HB2 TRP 10 2HB TRP 10 -4.212 -2.855 2.384 57 HB3 TRP 10 1HB TRP 10 -2.486 -2.572 2.555 58 HD1 TRP 10 HD TRP 10 -1.704 -0.014 1.586 59 HE1 TRP 10 1HE TRP 10 -2.864 2.227 2.052 60 HE3 TRP 10 3HE TRP 10 -6.323 -1.705 2.827 61 HZ2 TRP 10 2HZ TRP 10 -5.417 3.181 2.844 62 HZ3 TRP 10 3HZ TRP 10 -8.130 -0.105 3.441 63 HH2 TRP 10 HH TRP 10 -7.685 2.338 3.442 64 H ARG 11 H ARG 11 -5.394 -3.714 -0.027 65 HA ARG 11 HA ARG 11 -7.101 -3.212 -1.534 66 HB2 ARG 11 2HB ARG 11 -6.842 -0.866 0.337 67 HB3 ARG 11 1HB ARG 11 -8.108 -0.906 -0.892 68 HG2 ARG 11 2HG ARG 11 -8.781 -3.176 0.005 69 HG3 ARG 11 1HG ARG 11 -7.659 -2.907 1.337 70 HD2 ARG 11 2HD ARG 11 -9.060 -0.563 1.374 71 HD3 ARG 11 1HD ARG 11 -10.302 -1.682 0.822 72 HE ARG 11 HE ARG 11 -8.774 -2.549 3.149 73 HH11 ARG 11 1HH2 ARG 11 -11.579 -0.968 1.876 74 HH12 ARG 11 2HH2 ARG 11 -12.522 -1.189 3.311 75 HH21 ARG 11 1HH1 ARG 11 -10.007 -2.842 5.032 76 HH22 ARG 11 2HH1 ARG 11 -11.633 -2.249 5.098 77 H CYS 12 H CYS 12 -4.311 -2.382 -2.262 78 HA CYS 12 HA CYS 12 -4.604 0.007 -3.863 79 HB2 CYS 12 2HB CYS 12 -2.475 -1.342 -2.746 80 HB3 CYS 12 1HB CYS 12 -2.308 -1.725 -4.453 81 HN1 NH2 13 HN1 NH2 13 -3.895 -0.204 -6.315 82 HN2 NH2 13 HN2 NH2 13 -4.650 -1.451 -7.185 Start of MODEL 17 1 H1 GLY 1 1HT GLY 1 -3.041 8.733 -1.387 2 H2 GLY 1 2HT GLY 1 -3.043 7.041 -1.543 3 H3 GLY 1 3HT GLY 1 -1.684 7.941 -2.025 4 HA2 GLY 1 2HA GLY 1 -1.677 8.732 0.434 5 HA3 GLY 1 1HA GLY 1 -2.596 7.246 0.679 6 H1E 2AG 2 HG 2AG 2 -1.288 3.652 2.471 7 HB2 2AG 2 2HB 2AG 2 1.755 3.907 2.309 8 HB3 2AG 2 1HB 2AG 2 0.650 5.081 3.003 9 HA 2AG 2 HA 2AG 2 1.552 5.699 0.737 10 H 2AG 2 H 2AG 2 -1.244 5.730 1.444 11 H CYS 3 H CYS 3 -1.265 4.499 -0.631 12 HA CYS 3 HA CYS 3 -0.639 2.013 -1.675 13 HB2 CYS 3 2HB CYS 3 -2.559 4.034 -2.147 14 HB3 CYS 3 1HB CYS 3 -1.917 3.564 -3.724 15 H SER 4 H SER 4 1.154 4.801 -2.069 16 HA SER 4 HA SER 4 2.219 4.047 -4.704 17 HB2 SER 4 2HB SER 4 3.353 6.152 -4.684 18 HB3 SER 4 1HB SER 4 1.730 6.465 -4.077 19 HG SER 4 HG SER 4 4.162 6.645 -2.822 20 H ASP 5 H ASP 5 2.669 3.409 -1.473 21 HA ASP 5 HA ASP 5 5.554 2.879 -1.697 22 HB2 ASP 5 2HB ASP 5 5.043 4.142 0.254 23 HB3 ASP 5 1HB ASP 5 3.665 3.115 0.649 24 HA PRO 6 HA PRO 6 4.552 -1.417 -2.427 25 HB2 PRO 6 2HB PRO 6 7.264 -1.757 -1.179 26 HB3 PRO 6 1HB PRO 6 6.594 -2.516 -2.639 27 HG2 PRO 6 2HG PRO 6 8.289 -0.461 -2.785 28 HG3 PRO 6 1HG PRO 6 6.957 -0.660 -3.936 29 HD2 PRO 6 2HD PRO 6 7.265 1.338 -1.769 30 HD3 PRO 6 1HD PRO 6 6.262 1.408 -3.235 31 H ARG 7 H ARG 7 5.642 -0.151 0.649 32 HA ARG 7 HA ARG 7 4.923 -2.537 2.141 33 HB2 ARG 7 2HB ARG 7 6.559 -0.299 2.608 34 HB3 ARG 7 1HB ARG 7 5.234 -0.141 3.759 35 HG2 ARG 7 2HG ARG 7 5.620 -2.482 4.495 36 HG3 ARG 7 1HG ARG 7 6.982 -2.593 3.380 37 HD2 ARG 7 2HD ARG 7 7.709 -0.355 4.672 38 HD3 ARG 7 1HD ARG 7 6.753 -1.097 5.952 39 HE ARG 7 HE ARG 7 8.389 -2.746 6.156 40 HH11 ARG 7 1HH2 ARG 7 8.816 -0.872 3.278 41 HH12 ARG 7 2HH2 ARG 7 10.374 -1.534 2.912 42 HH21 ARG 7 1HH1 ARG 7 10.435 -3.617 5.683 43 HH22 ARG 7 2HH1 ARG 7 11.291 -3.087 4.274 44 H1E 2AG 8 HG 2AG 8 -0.797 1.313 2.260 45 HB2 2AG 8 2HB 2AG 8 1.964 1.766 2.822 46 HB3 2AG 8 1HB 2AG 8 1.775 2.056 1.097 47 HA 2AG 8 HA 2AG 8 0.928 -0.461 2.542 48 H 2AG 8 H 2AG 8 3.198 -0.144 0.695 49 H ALA 9 H ALA 9 1.456 -2.068 0.301 50 HA ALA 9 HA ALA 9 -0.106 -1.047 -1.940 51 HB1 ALA 9 1HB ALA 9 1.396 -3.620 -1.452 52 HB2 ALA 9 2HB ALA 9 1.812 -2.315 -2.562 53 HB3 ALA 9 3HB ALA 9 0.417 -3.343 -2.893 54 H TRP 10 H TRP 10 -1.490 -1.357 0.543 55 HA TRP 10 HA TRP 10 -3.127 -3.740 0.364 56 HB2 TRP 10 2HB TRP 10 -4.145 -2.944 2.359 57 HB3 TRP 10 1HB TRP 10 -2.422 -2.627 2.514 58 HD1 TRP 10 HD TRP 10 -1.711 -0.023 1.597 59 HE1 TRP 10 1HE TRP 10 -2.918 2.175 2.136 60 HE3 TRP 10 3HE TRP 10 -6.270 -1.856 2.863 61 HZ2 TRP 10 2HZ TRP 10 -5.477 3.047 2.987 62 HZ3 TRP 10 3HZ TRP 10 -8.105 -0.315 3.541 63 HH2 TRP 10 HH TRP 10 -7.716 2.138 3.596 64 H ARG 11 H ARG 11 -5.365 -3.744 -0.034 65 HA ARG 11 HA ARG 11 -7.097 -3.235 -1.510 66 HB2 ARG 11 2HB ARG 11 -6.822 -0.921 0.394 67 HB3 ARG 11 1HB ARG 11 -8.084 -0.914 -0.838 68 HG2 ARG 11 2HG ARG 11 -8.770 -3.213 0.010 69 HG3 ARG 11 1HG ARG 11 -7.676 -2.949 1.366 70 HD2 ARG 11 2HD ARG 11 -9.054 -0.619 1.437 71 HD3 ARG 11 1HD ARG 11 -10.294 -1.675 0.769 72 HE ARG 11 HE ARG 11 -8.974 -2.796 3.078 73 HH11 ARG 11 1HH2 ARG 11 -11.455 -0.681 1.918 74 HH12 ARG 11 2HH2 ARG 11 -12.430 -0.818 3.342 75 HH21 ARG 11 1HH1 ARG 11 -10.246 -2.980 4.950 76 HH22 ARG 11 2HH1 ARG 11 -11.745 -2.120 5.060 77 H CYS 12 H CYS 12 -4.318 -2.388 -2.260 78 HA CYS 12 HA CYS 12 -4.635 0.010 -3.846 79 HB2 CYS 12 2HB CYS 12 -2.491 -1.324 -2.747 80 HB3 CYS 12 1HB CYS 12 -2.332 -1.709 -4.454 81 HN1 NH2 13 HN1 NH2 13 -5.640 -0.015 -5.846 82 HN2 NH2 13 HN2 NH2 13 -5.672 -1.337 -6.910 Start of MODEL 18 1 H1 GLY 1 1HT GLY 1 -2.789 6.504 -1.507 2 H2 GLY 1 2HT GLY 1 -2.618 8.175 -1.756 3 H3 GLY 1 3HT GLY 1 -3.983 7.569 -0.945 4 HA2 GLY 1 2HA GLY 1 -2.086 8.610 0.426 5 HA3 GLY 1 1HA GLY 1 -2.828 7.109 0.982 6 H1E 2AG 2 HG 2AG 2 -1.320 3.551 2.551 7 HB2 2AG 2 2HB 2AG 2 1.702 3.888 2.223 8 HB3 2AG 2 1HB 2AG 2 0.612 5.029 2.990 9 HA 2AG 2 HA 2AG 2 1.330 5.726 0.706 10 H 2AG 2 H 2AG 2 -1.468 5.488 1.445 11 H CYS 3 H CYS 3 -1.394 4.424 -0.687 12 HA CYS 3 HA CYS 3 -0.709 1.960 -1.738 13 HB2 CYS 3 2HB CYS 3 -2.632 3.969 -2.250 14 HB3 CYS 3 1HB CYS 3 -1.943 3.514 -3.810 15 H SER 4 H SER 4 1.080 4.759 -2.061 16 HA SER 4 HA SER 4 2.198 4.047 -4.684 17 HB2 SER 4 2HB SER 4 1.970 6.364 -4.607 18 HB3 SER 4 1HB SER 4 2.346 6.446 -2.888 19 HG SER 4 HG SER 4 4.141 5.823 -5.002 20 H ASP 5 H ASP 5 2.601 3.304 -1.481 21 HA ASP 5 HA ASP 5 5.505 2.852 -1.691 22 HB2 ASP 5 2HB ASP 5 4.966 4.125 0.250 23 HB3 ASP 5 1HB ASP 5 3.620 3.064 0.662 24 HA PRO 6 HA PRO 6 4.565 -1.462 -2.392 25 HB2 PRO 6 2HB PRO 6 7.278 -1.753 -1.132 26 HB3 PRO 6 1HB PRO 6 6.624 -2.535 -2.587 27 HG2 PRO 6 2HG PRO 6 8.289 -0.454 -2.744 28 HG3 PRO 6 1HG PRO 6 6.967 -0.685 -3.900 29 HD2 PRO 6 2HD PRO 6 7.232 1.341 -1.756 30 HD3 PRO 6 1HD PRO 6 6.227 1.374 -3.221 31 H ARG 7 H ARG 7 5.668 -0.171 0.669 32 HA ARG 7 HA ARG 7 4.967 -2.535 2.196 33 HB2 ARG 7 2HB ARG 7 6.464 -0.135 2.634 34 HB3 ARG 7 1HB ARG 7 5.204 -0.218 3.864 35 HG2 ARG 7 2HG ARG 7 5.917 -2.604 4.307 36 HG3 ARG 7 1HG ARG 7 7.289 -2.324 3.234 37 HD2 ARG 7 2HD ARG 7 7.684 -0.216 4.758 38 HD3 ARG 7 1HD ARG 7 6.706 -1.110 5.918 39 HE ARG 7 HE ARG 7 8.824 -2.707 4.803 40 HH11 ARG 7 1HH2 ARG 7 7.976 -0.310 7.149 41 HH12 ARG 7 2HH2 ARG 7 9.276 -0.703 8.225 42 HH21 ARG 7 1HH1 ARG 7 10.533 -3.227 6.205 43 HH22 ARG 7 2HH1 ARG 7 10.726 -2.355 7.689 44 H1E 2AG 8 HG 2AG 8 -0.771 1.224 2.350 45 HB2 2AG 8 2HB 2AG 8 1.995 1.748 2.777 46 HB3 2AG 8 1HB 2AG 8 1.725 2.029 1.061 47 HA 2AG 8 HA 2AG 8 0.934 -0.501 2.513 48 H 2AG 8 H 2AG 8 3.238 -0.155 0.715 49 H ALA 9 H ALA 9 1.531 -2.090 0.280 50 HA ALA 9 HA ALA 9 0.073 -1.080 -2.021 51 HB1 ALA 9 1HB ALA 9 2.129 -2.589 -2.120 52 HB2 ALA 9 2HB ALA 9 0.759 -3.063 -3.128 53 HB3 ALA 9 3HB ALA 9 1.066 -3.897 -1.604 54 H TRP 10 H TRP 10 -1.291 -1.499 0.587 55 HA TRP 10 HA TRP 10 -3.081 -3.740 0.229 56 HB2 TRP 10 2HB TRP 10 -3.999 -3.075 2.292 57 HB3 TRP 10 1HB TRP 10 -2.281 -2.706 2.433 58 HD1 TRP 10 HD TRP 10 -1.707 -0.051 1.491 59 HE1 TRP 10 1HE TRP 10 -2.948 2.089 2.178 60 HE3 TRP 10 3HE TRP 10 -6.105 -2.081 2.998 61 HZ2 TRP 10 2HZ TRP 10 -5.474 2.842 3.221 62 HZ3 TRP 10 3HZ TRP 10 -7.946 -0.627 3.835 63 HH2 TRP 10 HH TRP 10 -7.639 1.837 3.939 64 H ARG 11 H ARG 11 -5.419 -3.474 0.080 65 HA ARG 11 HA ARG 11 -7.173 -2.790 -1.285 66 HB2 ARG 11 2HB ARG 11 -7.579 -1.562 0.772 67 HB3 ARG 11 1HB ARG 11 -6.475 -0.284 0.267 68 HG2 ARG 11 2HG ARG 11 -7.968 0.607 -1.247 69 HG3 ARG 11 1HG ARG 11 -8.713 -0.953 -1.594 70 HD2 ARG 11 2HD ARG 11 -9.066 0.169 1.156 71 HD3 ARG 11 1HD ARG 11 -9.973 0.914 -0.154 72 HE ARG 11 HE ARG 11 -11.119 -1.147 -0.495 73 HH11 ARG 11 1HH2 ARG 11 -8.849 -1.206 2.128 74 HH12 ARG 11 2HH2 ARG 11 -9.500 -2.647 2.833 75 HH21 ARG 11 1HH1 ARG 11 -11.965 -3.033 0.430 76 HH22 ARG 11 2HH1 ARG 11 -11.260 -3.681 1.872 77 H CYS 12 H CYS 12 -4.358 -2.351 -2.253 78 HA CYS 12 HA CYS 12 -4.603 -0.054 -4.039 79 HB2 CYS 12 2HB CYS 12 -2.467 -1.415 -2.842 80 HB3 CYS 12 1HB CYS 12 -2.323 -1.779 -4.553 81 HN1 NH2 13 HN1 NH2 13 -5.067 -3.534 -4.195 82 HN2 NH2 13 HN2 NH2 13 -5.364 -3.605 -5.865 Start of MODEL 19 1 H1 GLY 1 1HT GLY 1 -3.219 6.436 -1.878 2 H2 GLY 1 2HT GLY 1 -2.520 7.980 -1.979 3 H3 GLY 1 3HT GLY 1 -4.059 7.783 -1.285 4 HA2 GLY 1 2HA GLY 1 -2.299 8.119 0.386 5 HA3 GLY 1 1HA GLY 1 -3.156 6.588 0.565 6 H1E 2AG 2 HG 2AG 2 -1.199 3.597 2.716 7 HB2 2AG 2 2HB 2AG 2 1.796 4.011 2.227 8 HB3 2AG 2 1HB 2AG 2 0.693 5.178 2.939 9 HA 2AG 2 HA 2AG 2 1.308 5.654 0.544 10 H 2AG 2 H 2AG 2 -1.260 5.782 1.676 11 H CYS 3 H CYS 3 -1.522 4.263 -0.509 12 HA CYS 3 HA CYS 3 -1.021 1.713 -1.339 13 HB2 CYS 3 2HB CYS 3 -2.804 3.785 -2.058 14 HB3 CYS 3 1HB CYS 3 -2.179 3.105 -3.561 15 H SER 4 H SER 4 0.773 4.471 -2.195 16 HA SER 4 HA SER 4 1.801 3.380 -4.691 17 HB2 SER 4 2HB SER 4 2.594 5.819 -3.085 18 HB3 SER 4 1HB SER 4 3.269 5.386 -4.654 19 HG SER 4 HG SER 4 0.893 5.306 -5.256 20 H ASP 5 H ASP 5 2.782 3.741 -1.334 21 HA ASP 5 HA ASP 5 5.474 2.872 -1.688 22 HB2 ASP 5 2HB ASP 5 5.100 4.115 0.260 23 HB3 ASP 5 1HB ASP 5 3.651 3.204 0.678 24 HA PRO 6 HA PRO 6 4.623 -1.456 -2.374 25 HB2 PRO 6 2HB PRO 6 7.357 -1.672 -1.147 26 HB3 PRO 6 1HB PRO 6 6.705 -2.480 -2.587 27 HG2 PRO 6 2HG PRO 6 8.314 -0.363 -2.784 28 HG3 PRO 6 1HG PRO 6 6.976 -0.629 -3.915 29 HD2 PRO 6 2HD PRO 6 7.233 1.408 -1.778 30 HD3 PRO 6 1HD PRO 6 6.209 1.420 -3.230 31 H ARG 7 H ARG 7 5.778 -0.160 0.680 32 HA ARG 7 HA ARG 7 5.122 -2.540 2.199 33 HB2 ARG 7 2HB ARG 7 6.879 -0.623 2.706 34 HB3 ARG 7 1HB ARG 7 5.495 0.137 3.488 35 HG2 ARG 7 2HG ARG 7 5.136 -1.967 4.791 36 HG3 ARG 7 1HG ARG 7 6.617 -2.614 4.082 37 HD2 ARG 7 2HD ARG 7 6.355 -0.168 5.848 38 HD3 ARG 7 1HD ARG 7 7.181 -1.674 6.230 39 HE ARG 7 HE ARG 7 8.240 -0.408 3.875 40 HH11 ARG 7 1HH2 ARG 7 8.239 -0.470 7.335 41 HH12 ARG 7 2HH2 ARG 7 9.829 0.202 7.484 42 HH21 ARG 7 1HH1 ARG 7 10.324 0.472 4.062 43 HH22 ARG 7 2HH1 ARG 7 11.009 0.735 5.632 44 H1E 2AG 8 HG 2AG 8 -0.560 1.277 2.706 45 HB2 2AG 8 2HB 2AG 8 2.167 1.798 3.044 46 HB3 2AG 8 1HB 2AG 8 1.905 2.168 1.342 47 HA 2AG 8 HA 2AG 8 1.106 -0.435 2.649 48 H 2AG 8 H 2AG 8 3.434 0.069 0.912 49 H ALA 9 H ALA 9 1.739 -1.832 0.246 50 HA ALA 9 HA ALA 9 0.200 -0.638 -1.913 51 HB1 ALA 9 1HB ALA 9 2.266 -1.935 -2.361 52 HB2 ALA 9 2HB ALA 9 0.859 -2.596 -3.194 53 HB3 ALA 9 3HB ALA 9 1.468 -3.378 -1.736 54 H TRP 10 H TRP 10 -1.281 -1.161 0.469 55 HA TRP 10 HA TRP 10 -2.886 -3.536 -0.016 56 HB2 TRP 10 2HB TRP 10 -3.876 -3.056 2.085 57 HB3 TRP 10 1HB TRP 10 -2.153 -2.748 2.263 58 HD1 TRP 10 HD TRP 10 -1.479 -0.031 1.747 59 HE1 TRP 10 1HE TRP 10 -2.696 2.047 2.638 60 HE3 TRP 10 3HE TRP 10 -6.002 -2.087 2.791 61 HZ2 TRP 10 2HZ TRP 10 -5.252 2.747 3.661 62 HZ3 TRP 10 3HZ TRP 10 -7.835 -0.691 3.734 63 HH2 TRP 10 HH TRP 10 -7.468 1.727 4.162 64 H ARG 11 H ARG 11 -5.197 -3.453 -0.183 65 HA ARG 11 HA ARG 11 -7.052 -2.813 -1.384 66 HB2 ARG 11 2HB ARG 11 -6.392 -0.624 0.513 67 HB3 ARG 11 1HB ARG 11 -7.600 -0.258 -0.716 68 HG2 ARG 11 2HG ARG 11 -7.811 -2.831 0.827 69 HG3 ARG 11 1HG ARG 11 -8.349 -1.327 1.574 70 HD2 ARG 11 2HD ARG 11 -9.256 -1.983 -1.212 71 HD3 ARG 11 1HD ARG 11 -10.042 -2.763 0.157 72 HE ARG 11 HE ARG 11 -10.166 -0.207 0.917 73 HH11 ARG 11 1HH2 ARG 11 -10.740 -1.702 -2.153 74 HH12 ARG 11 2HH2 ARG 11 -11.914 -0.533 -2.656 75 HH21 ARG 11 1HH1 ARG 11 -11.704 1.326 0.264 76 HH22 ARG 11 2HH1 ARG 11 -12.461 1.181 -1.288 77 H CYS 12 H CYS 12 -4.250 -2.051 -2.430 78 HA CYS 12 HA CYS 12 -4.737 0.201 -4.136 79 HB2 CYS 12 2HB CYS 12 -2.550 -1.876 -4.214 80 HB3 CYS 12 1HB CYS 12 -2.543 -0.315 -4.997 81 HN1 NH2 13 HN1 NH2 13 -3.254 -1.450 -6.354 82 HN2 NH2 13 HN2 NH2 13 -4.532 -2.221 -7.162 Start of MODEL 20 1 H1 GLY 1 1HT GLY 1 -2.451 7.016 -1.846 2 H2 GLY 1 2HT GLY 1 -1.577 8.469 -1.950 3 H3 GLY 1 3HT GLY 1 -3.170 8.472 -1.355 4 HA2 GLY 1 2HA GLY 1 -1.527 8.683 0.432 5 HA3 GLY 1 1HA GLY 1 -2.512 7.226 0.581 6 H1E 2AG 2 HG 2AG 2 -1.268 3.595 2.435 7 HB2 2AG 2 2HB 2AG 2 1.780 3.828 2.325 8 HB3 2AG 2 1HB 2AG 2 0.672 5.007 3.007 9 HA 2AG 2 HA 2AG 2 1.629 5.607 0.746 10 H 2AG 2 H 2AG 2 -1.143 5.762 1.477 11 H CYS 3 H CYS 3 -1.227 4.476 -0.620 12 HA CYS 3 HA CYS 3 -0.634 1.983 -1.678 13 HB2 CYS 3 2HB CYS 3 -2.546 4.016 -2.122 14 HB3 CYS 3 1HB CYS 3 -1.922 3.550 -3.707 15 H SER 4 H SER 4 1.163 4.766 -2.075 16 HA SER 4 HA SER 4 2.214 4.006 -4.714 17 HB2 SER 4 2HB SER 4 2.844 6.373 -2.929 18 HB3 SER 4 1HB SER 4 3.507 6.106 -4.539 19 HG SER 4 HG SER 4 1.630 7.482 -4.485 20 H ASP 5 H ASP 5 2.707 3.495 -1.440 21 HA ASP 5 HA ASP 5 5.583 2.958 -1.672 22 HB2 ASP 5 2HB ASP 5 5.002 4.230 0.272 23 HB3 ASP 5 1HB ASP 5 3.689 3.124 0.681 24 HA PRO 6 HA PRO 6 4.644 -1.354 -2.419 25 HB2 PRO 6 2HB PRO 6 7.351 -1.650 -1.152 26 HB3 PRO 6 1HB PRO 6 6.705 -2.417 -2.616 27 HG2 PRO 6 2HG PRO 6 8.369 -0.336 -2.743 28 HG3 PRO 6 1HG PRO 6 7.054 -0.556 -3.910 29 HD2 PRO 6 2HD PRO 6 7.306 1.448 -1.742 30 HD3 PRO 6 1HD PRO 6 6.316 1.498 -3.217 31 H ARG 7 H ARG 7 5.693 -0.065 0.662 32 HA ARG 7 HA ARG 7 4.955 -2.461 2.145 33 HB2 ARG 7 2HB ARG 7 6.563 -0.140 2.621 34 HB3 ARG 7 1HB ARG 7 5.325 -0.211 3.872 35 HG2 ARG 7 2HG ARG 7 5.950 -2.508 4.418 36 HG3 ARG 7 1HG ARG 7 7.119 -2.532 3.098 37 HD2 ARG 7 2HD ARG 7 8.679 -1.432 4.325 38 HD3 ARG 7 1HD ARG 7 7.506 -0.257 4.913 39 HE ARG 7 HE ARG 7 8.426 -2.563 6.318 40 HH11 ARG 7 1HH2 ARG 7 5.647 -0.603 5.678 41 HH12 ARG 7 2HH2 ARG 7 4.872 -0.968 7.182 42 HH21 ARG 7 1HH1 ARG 7 7.414 -3.047 8.293 43 HH22 ARG 7 2HH1 ARG 7 5.872 -2.353 8.663 44 H1E 2AG 8 HG 2AG 8 -0.788 1.256 2.203 45 HB2 2AG 8 2HB 2AG 8 1.967 1.681 2.815 46 HB3 2AG 8 1HB 2AG 8 1.806 1.983 1.089 47 HA 2AG 8 HA 2AG 8 0.937 -0.537 2.522 48 H 2AG 8 H 2AG 8 3.132 -0.381 0.593 49 H ALA 9 H ALA 9 1.396 -2.157 0.298 50 HA ALA 9 HA ALA 9 -0.167 -1.118 -1.937 51 HB1 ALA 9 1HB ALA 9 1.924 -2.573 -2.162 52 HB2 ALA 9 2HB ALA 9 0.522 -3.048 -3.122 53 HB3 ALA 9 3HB ALA 9 0.910 -3.918 -1.637 54 H TRP 10 H TRP 10 -1.563 -1.373 0.523 55 HA TRP 10 HA TRP 10 -3.227 -3.745 0.378 56 HB2 TRP 10 2HB TRP 10 -4.237 -2.907 2.365 57 HB3 TRP 10 1HB TRP 10 -2.506 -2.635 2.520 58 HD1 TRP 10 HD TRP 10 -1.715 -0.062 1.612 59 HE1 TRP 10 1HE TRP 10 -2.867 2.175 2.113 60 HE3 TRP 10 3HE TRP 10 -6.347 -1.751 2.823 61 HZ2 TRP 10 2HZ TRP 10 -5.412 3.128 2.914 62 HZ3 TRP 10 3HZ TRP 10 -8.146 -0.151 3.454 63 HH2 TRP 10 HH TRP 10 -7.686 2.291 3.495 64 H ARG 11 H ARG 11 -5.446 -3.730 -0.064 65 HA ARG 11 HA ARG 11 -7.175 -3.191 -1.530 66 HB2 ARG 11 2HB ARG 11 -6.856 -0.876 0.362 67 HB3 ARG 11 1HB ARG 11 -8.105 -0.838 -0.881 68 HG2 ARG 11 2HG ARG 11 -8.869 -3.109 -0.030 69 HG3 ARG 11 1HG ARG 11 -7.779 -2.871 1.336 70 HD2 ARG 11 2HD ARG 11 -9.483 -1.771 2.335 71 HD3 ARG 11 1HD ARG 11 -9.182 -0.467 1.189 72 HE ARG 11 HE ARG 11 -11.324 -2.459 1.044 73 HH11 ARG 11 1HH2 ARG 11 -9.542 0.124 -0.424 74 HH12 ARG 11 2HH2 ARG 11 -10.760 0.477 -1.601 75 HH21 ARG 11 1HH1 ARG 11 -12.922 -1.999 -0.500 76 HH22 ARG 11 2HH1 ARG 11 -12.673 -0.725 -1.645 77 H CYS 12 H CYS 12 -4.369 -2.370 -2.256 78 HA CYS 12 HA CYS 12 -4.661 0.017 -3.848 79 HB2 CYS 12 2HB CYS 12 -2.534 -1.341 -2.744 80 HB3 CYS 12 1HB CYS 12 -2.372 -1.721 -4.451 81 HN1 NH2 13 HN1 NH2 13 -4.104 -3.452 -4.712 82 HN2 NH2 13 HN2 NH2 13 -4.804 -3.324 -6.253