*HEADER PROTEIN FIBRIL 03-SEP-08 SMS20045 *TITLE SOLUTION NMR STRUCTURE OF HUMAN IAPP-1-19 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ISLET AMYLOID POLYPEPTIDE; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 34-52; *COMPND 5 SYNONYM: IAPP, AMYLIN, DIABETES-ASSOCIATED PEPTIDE, DAP, INSULINOMA *COMPND 6 AMYLOID PEPTIDE; *COMPND 7 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: SOLID-PHASE SYNTHESIS USING FMOC CHEMISTRY *KEYWDS ISLET AMYLOID POLY PEPTIDE, AMYLIN, IAPP, TYPE II DIABETES, PROTEIN *KEYWDS 2 FIBRIL *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR R.P.R.NANGA, J.R.BRENDER, J.XU, G.VEGLIA, A.RAMAMOORTHY set message=off echo=off end restraints dihedral reset !! !! Phi restraints: minimum deviation = 30 degrees !! 2 assign (resid 1 and name c ) (resid 2 and name n ) (resid 2 and name ca) (resid 2 and name c ) 1.0 -62.43 15.58 2 !! 3 assign (resid 2 and name c ) (resid 3 and name n ) (resid 3 and name ca) (resid 3 and name c ) 1.0 -59.13 12.84 2 !! 4 assign (resid 3 and name c ) (resid 4 and name n ) (resid 4 and name ca) (resid 4 and name c ) 1.0 -63.86 06.96 2 !! 5 assign (resid 4 and name c ) (resid 5 and name n ) (resid 5 and name ca) (resid 5 and name c ) 1.0 -67.55 31.22 2 !! 6 assign (resid 5 and name c ) (resid 6 and name n ) (resid 6 and name ca) (resid 6 and name c ) 1.0 -69.75 25.96 2 !! 7 assign (resid 6 and name c ) (resid 7 and name n ) (resid 7 and name ca) (resid 7 and name c ) 1.0 -64.40 20.18 2 !! 8 assign (resid 7 and name c ) (resid 8 and name n ) (resid 8 and name ca) (resid 8 and name c ) 1.0 -64.63 10.38 2 !! 9 assign (resid 8 and name c ) (resid 9 and name n ) (resid 9 and name ca) (resid 9 and name c ) 1.0 -72.70 16.08 2 !! 10 assign (resid 9 and name c ) (resid 10 and name n ) (resid 10 and name ca) (resid 10 and name c ) 1.0 -61.41 7.06 2 !! 11 assign (resid 10 and name c ) (resid 11 and name n ) (resid 11 and name ca) (resid 11 and name c ) 1.0 -68.67 19.30 2 !! 12 assign (resid 11 and name c ) (resid 12 and name n ) (resid 12 and name ca) (resid 12 and name c ) 1.0 -62.09 5.66 2 !! 13 assign (resid 12 and name c ) (resid 13 and name n ) (resid 13 and name ca) (resid 13 and name c ) 1.0 -58.28 14.26 2 !! 14 assign (resid 13 and name c ) (resid 14 and name n ) (resid 14 and name ca) (resid 14 and name c ) 1.0 -68.22 19.18 2 !! 15 assign (resid 14 and name c ) (resid 15 and name n ) (resid 15 and name ca) (resid 15 and name c ) 1.0 -67.58 24.64 2 !! 16 assign (resid 15 and name c ) (resid 16 and name n ) (resid 16 and name ca) (resid 16 and name c ) 1.0 -70.49 32.38 2 !! 17 assign (resid 16 and name c ) (resid 17 and name n ) (resid 17 and name ca) (resid 17 and name c ) 1.0 -66.35 15.56 2 !! 18 assign (resid 17 and name c ) (resid 18 and name n ) (resid 18 and name ca) (resid 18 and name c ) 1.0 -66.59 19.90 2 !! Psi restraints !! 2 assign (resid 2 and name n ) (resid 2 and name ca) (resid 2 and name c ) (resid 3 and name n ) 1.0 -42.55 18.28 2 !! 3 assign (resid 3 and name n ) (resid 3 and name ca) (resid 3 and name c ) (resid 4 and name n ) 1.0 -41.60 12.64 2 !! 4 assign (resid 4 and name n ) (resid 4 and name ca) (resid 4 and name c ) (resid 5 and name n ) 1.0 -39.66 15.26 2 !! 5 assign (resid 5 and name n ) (resid 5 and name ca) (resid 5 and name c ) (resid 6 and name n ) 1.0 -26.89 41.58 2 !! 6 assign (resid 6 and name n ) (resid 6 and name ca) (resid 6 and name c ) (resid 7 and name n ) 1.0 -40.70 17.62 2 !! 7 assign (resid 7 and name n ) (resid 7 and name ca) (resid 7 and name c ) (resid 8 and name n ) 1.0 -36.36 26.54 2 !! 8 assign (resid 8 and name n ) (resid 8 and name ca) (resid 8 and name c ) (resid 9 and name n ) 1.0 -38.22 13.14 2 !! 9 assign (resid 9 and name n ) (resid 9 and name ca) (resid 9 and name c ) (resid 10 and name n ) 1.0 -39.20 17.26 2 !! 10 assign (resid 10 and name n ) (resid 10 and name ca) (resid 10 and name c ) (resid 11 and name n ) 1.0 -43.74 8.74 2 !! 11 assign (resid 11 and name n ) (resid 11 and name ca) (resid 11 and name c ) (resid 12 and name n ) 1.0 -33.14 25.68 2 !! 12 assign (resid 12 and name n ) (resid 12 and name ca) (resid 12 and name c ) (resid 13 and name n ) 1.0 -42.72 17.12 2 !! 13 assign (resid 13 and name n ) (resid 13 and name ca) (resid 13 and name c ) (resid 14 and name n ) 1.0 -46.93 10.34 2 !! 14 assign (resid 14 and name n ) (resid 14 and name ca) (resid 14 and name c ) (resid 15 and name n ) 1.0 -36.11 11.78 2 !! 15 assign (resid 15 and name n ) (resid 15 and name ca) (resid 15 and name c ) (resid 16 and name n ) 1.0 -35.69 44.12 2 !! 16 assign (resid 16 and name n ) (resid 16 and name ca) (resid 16 and name c ) (resid 17 and name n ) 1.0 -33.76 26.54 2 !! 17 assign (resid 17 and name n ) (resid 17 and name ca) (resid 17 and name c ) (resid 18 and name n ) 1.0 -38.83 11.06 2 !! 18 assign (resid 18 and name n ) (resid 18 and name ca) (resid 18 and name c ) (resid 19 and name n ) 1.0 -39.42 23.42 2 end set message=on echo=on end Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 HT1 LYS 1 2.197 12.404 -1.095 2 H2 LYS 1 HT2 LYS 1 3.760 12.052 -0.529 3 H3 LYS 1 HT3 LYS 1 2.911 13.387 0.089 4 HA LYS 1 HA LYS 1 3.037 11.145 1.410 5 HB2 LYS 1 HB2 LYS 1 0.500 12.777 1.078 6 HB3 LYS 1 HB1 LYS 1 0.903 11.768 2.469 7 HG2 LYS 1 HG2 LYS 1 2.990 13.160 2.764 8 HG3 LYS 1 HG1 LYS 1 2.366 14.246 1.522 9 HD2 LYS 1 HD2 LYS 1 0.270 14.489 2.915 10 HD3 LYS 1 HD1 LYS 1 1.098 13.602 4.196 11 HE2 LYS 1 HE2 LYS 1 1.437 15.926 4.669 12 HE3 LYS 1 HE1 LYS 1 2.963 15.326 4.020 13 HZ1 LYS 1 HZ1 LYS 1 2.706 16.464 2.096 14 HZ2 LYS 1 HZ2 LYS 1 1.814 17.500 3.105 15 HZ3 LYS 1 HZ3 LYS 1 1.012 16.374 2.118 16 H CYS 2 HN CYS 2 2.341 10.766 -1.603 17 HA CYS 2 HA CYS 2 -0.012 9.409 -2.002 18 HB2 CYS 2 HB2 CYS 2 0.979 9.238 -4.005 19 HB3 CYS 2 HB1 CYS 2 2.560 9.562 -3.296 20 H ASN 3 HN ASN 3 2.983 8.159 -0.572 21 HA ASN 3 HA ASN 3 2.098 5.476 -0.298 22 HB2 ASN 3 HB2 ASN 3 4.102 6.830 1.495 23 HB3 ASN 3 HB1 ASN 3 4.034 5.133 1.016 24 HD21 ASN 3 1HD2 ASN 3 6.375 5.631 0.312 25 HD22 ASN 3 2HD2 ASN 3 6.596 6.282 -1.250 26 H THR 4 HN THR 4 2.383 8.073 2.117 27 HA THR 4 HA THR 4 1.002 6.588 4.125 28 HB THR 4 HB THR 4 1.251 8.507 5.491 29 HG1 THR 4 HG1 THR 4 0.500 9.826 3.492 30 HG21 THR 4 3HG2 THR 4 3.373 7.394 4.887 31 HG22 THR 4 1HG2 THR 4 3.611 9.142 5.124 32 HG23 THR 4 2HG2 THR 4 3.529 8.471 3.478 33 H ALA 5 HN ALA 5 -0.078 8.687 1.549 34 HA ALA 5 HA ALA 5 -2.668 9.042 2.876 35 HB1 ALA 5 HB1 ALA 5 -3.148 10.642 1.062 36 HB2 ALA 5 HB2 ALA 5 -1.575 10.251 0.327 37 HB3 ALA 5 HB3 ALA 5 -1.641 11.030 1.925 38 H THR 6 HN THR 6 -1.903 8.450 -0.588 39 HA THR 6 HA THR 6 -4.374 6.873 -0.717 40 HB THR 6 HB THR 6 -2.613 7.926 -2.934 41 HG1 THR 6 HG1 THR 6 -5.186 8.790 -2.165 42 HG21 THR 6 3HG2 THR 6 -3.886 5.911 -3.580 43 HG22 THR 6 1HG2 THR 6 -4.532 7.362 -4.383 44 HG23 THR 6 2HG2 THR 6 -5.380 6.669 -2.980 45 H CYS 7 HN CYS 7 -1.106 6.539 -2.151 46 HA CYS 7 HA CYS 7 -1.444 3.862 -2.897 47 HB2 CYS 7 HB2 CYS 7 1.278 4.810 -2.147 48 HB3 CYS 7 HB1 CYS 7 0.749 3.912 -3.566 49 H ALA 8 HN ALA 8 -1.276 5.138 0.177 50 HA ALA 8 HA ALA 8 0.253 3.333 1.648 51 HB1 ALA 8 HB1 ALA 8 -1.212 3.892 3.554 52 HB2 ALA 8 HB2 ALA 8 -2.378 4.631 2.432 53 HB3 ALA 8 HB3 ALA 8 -0.762 5.347 2.634 54 H THR 9 HN THR 9 -2.751 2.852 -0.004 55 HA THR 9 HA THR 9 -3.344 0.378 1.426 56 HB THR 9 HB THR 9 -5.115 2.109 0.697 57 HG1 THR 9 HG1 THR 9 -6.003 -0.188 -0.396 58 HG21 THR 9 3HG2 THR 9 -4.248 2.416 -1.595 59 HG22 THR 9 1HG2 THR 9 -5.925 1.821 -1.618 60 HG23 THR 9 2HG2 THR 9 -4.580 0.703 -1.944 61 H GLN 10 HN GLN 10 -1.948 1.628 -1.370 62 HA GLN 10 HA GLN 10 -2.108 -0.639 -3.079 63 HB2 GLN 10 HB2 GLN 10 -1.785 1.420 -4.169 64 HB3 GLN 10 HB1 GLN 10 -0.505 1.907 -3.064 65 HG2 GLN 10 HG2 GLN 10 1.085 0.748 -4.172 66 HG3 GLN 10 HG1 GLN 10 -0.005 -0.592 -4.500 67 HE21 GLN 10 1HE2 GLN 10 0.691 2.769 -5.565 68 HE22 GLN 10 2HE2 GLN 10 0.145 2.531 -7.164 69 H ARG 11 HN ARG 11 0.485 0.772 -1.098 70 HA ARG 11 HA ARG 11 2.301 -1.392 -1.586 71 HB2 ARG 11 HB2 ARG 11 2.543 1.146 -0.532 72 HB3 ARG 11 HB1 ARG 11 2.709 0.122 0.895 73 HG2 ARG 11 HG2 ARG 11 4.524 -1.101 -0.085 74 HG3 ARG 11 HG1 ARG 11 4.245 -0.371 -1.666 75 HD2 ARG 11 HD2 ARG 11 4.832 1.389 0.692 76 HD3 ARG 11 HD1 ARG 11 6.156 0.562 -0.123 77 HE ARG 11 HE ARG 11 4.437 1.934 -1.971 78 HH11 ARG 11 1HH2 ARG 11 7.021 2.269 0.307 79 HH12 ARG 11 2HH2 ARG 11 7.687 3.679 -0.446 80 HH21 ARG 11 1HH1 ARG 11 5.302 3.788 -2.961 81 HH22 ARG 11 2HH1 ARG 11 6.715 4.538 -2.297 82 H LEU 12 HN LEU 12 -0.193 -0.640 0.700 83 HA LEU 12 HA LEU 12 0.459 -2.605 2.630 84 HB2 LEU 12 HB2 LEU 12 -0.992 -1.183 3.627 85 HB3 LEU 12 HB1 LEU 12 -1.743 -0.761 2.101 86 HG LEU 12 HG LEU 12 -3.027 -2.847 2.116 87 HD11 LEU 12 1HD1 LEU 12 -2.947 -4.323 4.094 88 HD12 LEU 12 2HD1 LEU 12 -1.661 -3.310 4.792 89 HD13 LEU 12 3HD1 LEU 12 -1.357 -4.231 3.300 90 HD21 LEU 12 3HD2 LEU 12 -3.194 -1.335 4.753 91 HD22 LEU 12 1HD2 LEU 12 -4.481 -2.348 4.056 92 HD23 LEU 12 2HD2 LEU 12 -3.981 -0.853 3.231 93 H ALA 13 HN ALA 13 -1.465 -2.536 -0.272 94 HA ALA 13 HA ALA 13 -2.606 -5.106 0.047 95 HB1 ALA 13 HB1 ALA 13 -3.387 -4.818 -2.272 96 HB2 ALA 13 HB2 ALA 13 -2.376 -3.360 -2.407 97 HB3 ALA 13 HB3 ALA 13 -3.756 -3.384 -1.284 98 H ASN 14 HN ASN 14 0.113 -3.707 -1.328 99 HA ASN 14 HA ASN 14 0.960 -5.643 -3.081 100 HB2 ASN 14 HB2 ASN 14 2.054 -3.457 -2.899 101 HB3 ASN 14 HB1 ASN 14 2.691 -3.906 -1.319 102 HD21 ASN 14 1HD2 ASN 14 4.856 -4.464 -1.503 103 HD22 ASN 14 2HD2 ASN 14 5.531 -5.347 -2.797 104 H PHE 15 HN PHE 15 0.941 -5.617 0.376 105 HA PHE 15 HA PHE 15 2.678 -7.979 0.538 106 HB2 PHE 15 HB2 PHE 15 3.210 -7.194 2.584 107 HB3 PHE 15 HB1 PHE 15 2.370 -5.719 2.118 108 HD1 PHE 15 HD1 PHE 15 1.584 -9.148 3.470 109 HD2 PHE 15 HD2 PHE 15 0.621 -4.964 3.477 110 HE1 PHE 15 HE1 PHE 15 -0.109 -9.543 5.226 111 HE2 PHE 15 HE2 PHE 15 -1.069 -5.367 5.248 112 HZ PHE 15 HZ PHE 15 -1.435 -7.653 6.117 113 H LEU 16 HN LEU 16 -0.540 -6.874 0.806 114 HA LEU 16 HA LEU 16 -1.531 -9.368 1.929 115 HB2 LEU 16 HB2 LEU 16 -2.350 -7.538 3.074 116 HB3 LEU 16 HB1 LEU 16 -2.428 -6.543 1.641 117 HG LEU 16 HG LEU 16 -4.206 -8.949 1.912 118 HD11 LEU 16 1HD1 LEU 16 -5.928 -7.437 2.857 119 HD12 LEU 16 2HD1 LEU 16 -4.733 -6.119 2.906 120 HD13 LEU 16 3HD1 LEU 16 -4.518 -7.555 3.936 121 HD21 LEU 16 3HD2 LEU 16 -4.419 -6.283 0.446 122 HD22 LEU 16 1HD2 LEU 16 -5.601 -7.610 0.355 123 HD23 LEU 16 2HD2 LEU 16 -3.961 -7.833 -0.299 124 H VAL 17 HN VAL 17 -1.001 -7.999 -1.077 125 HA VAL 17 HA VAL 17 -3.404 -8.902 -2.353 126 HB VAL 17 HB VAL 17 -2.156 -6.968 -3.231 127 HG11 VAL 17 1HG1 VAL 17 0.003 -7.344 -4.381 128 HG12 VAL 17 2HG1 VAL 17 -0.033 -9.051 -3.879 129 HG13 VAL 17 3HG1 VAL 17 0.115 -7.767 -2.656 130 HG21 VAL 17 3HG2 VAL 17 -2.188 -9.366 -5.108 131 HG22 VAL 17 1HG2 VAL 17 -2.149 -7.660 -5.610 132 HG23 VAL 17 2HG2 VAL 17 -3.573 -8.304 -4.760 133 H HIS 18 HN HIS 18 -0.132 -10.083 -1.897 134 HA HIS 18 HA HIS 18 -0.570 -12.391 -3.617 135 HB2 HIS 18 HB2 HIS 18 1.772 -11.674 -1.837 136 HB3 HIS 18 HB1 HIS 18 1.736 -12.987 -3.015 137 HD2 HIS 18 HD2 HIS 18 2.817 -9.373 -2.938 138 HE1 HIS 18 HE1 HIS 18 1.853 -10.132 -6.978 139 HE2 HIS 18 HE2 HIS 18 2.986 -8.503 -5.394 140 H SER 19 HN SER 19 -0.209 -11.671 -0.168 141 HA SER 19 HA SER 19 0.002 -13.962 1.140 142 HB2 SER 19 HB2 SER 19 -1.755 -13.213 2.738 143 HB3 SER 19 HB1 SER 19 -0.631 -11.930 2.305 144 HG SER 19 HG SER 19 -3.311 -12.139 1.866 145 HN1 NH2 20 H1 NH2 20 -2.490 -16.358 0.512 146 HN2 NH2 20 H2 NH2 20 -1.057 -15.963 1.335 Start of MODEL 2 1 H1 LYS 1 HT1 LYS 1 3.794 12.884 -0.582 2 H2 LYS 1 HT2 LYS 1 4.186 11.478 -1.451 3 H3 LYS 1 HT3 LYS 1 5.342 12.205 -0.440 4 HA LYS 1 HA LYS 1 4.589 10.389 0.787 5 HB2 LYS 1 HB2 LYS 1 2.764 12.597 1.739 6 HB3 LYS 1 HB1 LYS 1 3.656 11.419 2.702 7 HG2 LYS 1 HG2 LYS 1 4.968 13.548 0.991 8 HG3 LYS 1 HG1 LYS 1 4.687 13.710 2.723 9 HD2 LYS 1 HD2 LYS 1 5.973 11.534 3.017 10 HD3 LYS 1 HD1 LYS 1 6.441 11.682 1.323 11 HE2 LYS 1 HE2 LYS 1 8.204 12.844 2.204 12 HE3 LYS 1 HE1 LYS 1 7.047 14.175 2.187 13 HZ1 LYS 1 HZ1 LYS 1 6.410 13.538 4.467 14 HZ2 LYS 1 HZ2 LYS 1 8.033 14.026 4.346 15 HZ3 LYS 1 HZ3 LYS 1 7.646 12.375 4.470 16 H CYS 2 HN CYS 2 3.372 9.617 -1.369 17 HA CYS 2 HA CYS 2 0.498 9.739 -1.262 18 HB2 CYS 2 HB2 CYS 2 1.976 9.403 -3.341 19 HB3 CYS 2 HB1 CYS 2 2.113 7.725 -2.816 20 H ASN 3 HN ASN 3 2.837 7.068 -0.838 21 HA ASN 3 HA ASN 3 1.145 5.051 -0.055 22 HB2 ASN 3 HB2 ASN 3 3.669 5.436 1.499 23 HB3 ASN 3 HB1 ASN 3 3.007 3.967 0.782 24 HD21 ASN 3 1HD2 ASN 3 4.318 7.171 -0.251 25 HD22 ASN 3 2HD2 ASN 3 5.078 6.562 -1.653 26 H THR 4 HN THR 4 2.107 7.876 1.738 27 HA THR 4 HA THR 4 1.214 6.967 4.293 28 HB THR 4 HB THR 4 1.122 9.690 4.458 29 HG1 THR 4 HG1 THR 4 2.674 8.903 2.257 30 HG21 THR 4 3HG2 THR 4 2.437 8.145 5.871 31 HG22 THR 4 1HG2 THR 4 3.436 9.505 5.306 32 HG23 THR 4 2HG2 THR 4 3.586 7.909 4.533 33 H ALA 5 HN ALA 5 -0.289 8.929 1.718 34 HA ALA 5 HA ALA 5 -2.743 9.061 3.325 35 HB1 ALA 5 HB1 ALA 5 -3.490 10.735 1.675 36 HB2 ALA 5 HB2 ALA 5 -1.984 10.483 0.762 37 HB3 ALA 5 HB3 ALA 5 -1.924 11.165 2.404 38 H THR 6 HN THR 6 -2.264 8.736 -0.216 39 HA THR 6 HA THR 6 -4.627 6.998 -0.256 40 HB THR 6 HB THR 6 -5.103 7.989 -2.199 41 HG1 THR 6 HG1 THR 6 -3.389 6.503 -3.026 42 HG21 THR 6 3HG2 THR 6 -4.149 9.934 -1.013 43 HG22 THR 6 1HG2 THR 6 -3.855 10.047 -2.764 44 HG23 THR 6 2HG2 THR 6 -2.543 9.543 -1.673 45 H CYS 7 HN CYS 7 -1.475 7.005 -1.954 46 HA CYS 7 HA CYS 7 -1.605 4.443 -2.963 47 HB2 CYS 7 HB2 CYS 7 0.831 5.942 -1.992 48 HB3 CYS 7 HB1 CYS 7 0.883 4.488 -2.985 49 H ALA 8 HN ALA 8 -1.626 5.306 0.255 50 HA ALA 8 HA ALA 8 -0.098 3.377 1.561 51 HB1 ALA 8 HB1 ALA 8 -1.642 3.694 3.465 52 HB2 ALA 8 HB2 ALA 8 -2.778 4.541 2.388 53 HB3 ALA 8 HB3 ALA 8 -1.181 5.247 2.727 54 H THR 9 HN THR 9 -3.026 2.997 -0.240 55 HA THR 9 HA THR 9 -3.653 0.394 0.901 56 HB THR 9 HB THR 9 -5.454 0.524 -0.970 57 HG1 THR 9 HG1 THR 9 -4.224 3.032 -0.998 58 HG21 THR 9 3HG2 THR 9 -5.907 0.771 1.447 59 HG22 THR 9 1HG2 THR 9 -6.884 1.911 0.491 60 HG23 THR 9 2HG2 THR 9 -5.437 2.485 1.353 61 H GLN 10 HN GLN 10 -1.952 1.846 -1.573 62 HA GLN 10 HA GLN 10 -2.014 -0.120 -3.604 63 HB2 GLN 10 HB2 GLN 10 -1.330 2.398 -3.612 64 HB3 GLN 10 HB1 GLN 10 0.259 1.786 -3.174 65 HG2 GLN 10 HG2 GLN 10 -1.177 0.516 -5.469 66 HG3 GLN 10 HG1 GLN 10 -0.450 2.101 -5.704 67 HE21 GLN 10 1HE2 GLN 10 0.916 0.585 -7.257 68 HE22 GLN 10 2HE2 GLN 10 2.325 -0.084 -6.566 69 H ARG 11 HN ARG 11 0.435 0.702 -1.159 70 HA ARG 11 HA ARG 11 2.017 -1.635 -1.823 71 HB2 ARG 11 HB2 ARG 11 2.304 0.382 0.420 72 HB3 ARG 11 HB1 ARG 11 3.491 -0.852 -0.007 73 HG2 ARG 11 HG2 ARG 11 3.558 0.148 -2.330 74 HG3 ARG 11 HG1 ARG 11 2.574 1.477 -1.714 75 HD2 ARG 11 HD2 ARG 11 4.275 2.109 -0.136 76 HD3 ARG 11 HD1 ARG 11 5.211 0.657 -0.476 77 HE ARG 11 HE ARG 11 4.949 3.002 -2.238 78 HH11 ARG 11 1HH2 ARG 11 6.262 -0.125 -1.524 79 HH12 ARG 11 2HH2 ARG 11 7.505 -0.026 -2.723 80 HH21 ARG 11 1HH1 ARG 11 6.579 3.132 -3.813 81 HH22 ARG 11 2HH1 ARG 11 7.687 1.815 -4.016 82 H LEU 12 HN LEU 12 -0.460 -0.695 0.359 83 HA LEU 12 HA LEU 12 -0.041 -2.636 2.371 84 HB2 LEU 12 HB2 LEU 12 -1.436 -1.029 3.173 85 HB3 LEU 12 HB1 LEU 12 -2.142 -0.750 1.594 86 HG LEU 12 HG LEU 12 -3.481 -2.781 1.784 87 HD11 LEU 12 1HD1 LEU 12 -3.467 -4.075 3.890 88 HD12 LEU 12 2HD1 LEU 12 -2.168 -3.031 4.514 89 HD13 LEU 12 3HD1 LEU 12 -1.863 -4.092 3.119 90 HD21 LEU 12 3HD2 LEU 12 -3.644 -1.037 4.269 91 HD22 LEU 12 1HD2 LEU 12 -4.947 -2.077 3.647 92 HD23 LEU 12 2HD2 LEU 12 -4.398 -0.676 2.697 93 H ALA 13 HN ALA 13 -1.949 -2.570 -0.586 94 HA ALA 13 HA ALA 13 -3.100 -5.138 -0.204 95 HB1 ALA 13 HB1 ALA 13 -3.896 -4.893 -2.524 96 HB2 ALA 13 HB2 ALA 13 -2.881 -3.442 -2.700 97 HB3 ALA 13 HB3 ALA 13 -4.254 -3.436 -1.568 98 H ASN 14 HN ASN 14 -0.400 -3.737 -1.614 99 HA ASN 14 HA ASN 14 0.465 -5.797 -3.267 100 HB2 ASN 14 HB2 ASN 14 1.374 -3.498 -3.330 101 HB3 ASN 14 HB1 ASN 14 2.198 -3.812 -1.804 102 HD21 ASN 14 1HD2 ASN 14 4.299 -4.591 -2.016 103 HD22 ASN 14 2HD2 ASN 14 4.911 -5.378 -3.399 104 H PHE 15 HN PHE 15 0.566 -5.439 0.167 105 HA PHE 15 HA PHE 15 2.545 -7.583 0.486 106 HB2 PHE 15 HB2 PHE 15 2.941 -6.641 2.508 107 HB3 PHE 15 HB1 PHE 15 1.957 -5.294 1.949 108 HD1 PHE 15 HD2 PHE 15 1.543 -8.710 3.479 109 HD2 PHE 15 HD1 PHE 15 0.079 -4.682 3.222 110 HE1 PHE 15 HE2 PHE 15 -0.141 -9.211 5.215 111 HE2 PHE 15 HE1 PHE 15 -1.603 -5.192 4.972 112 HZ PHE 15 HZ PHE 15 -1.712 -7.454 5.966 113 H LEU 16 HN LEU 16 -0.753 -6.838 0.555 114 HA LEU 16 HA LEU 16 -1.538 -9.341 1.821 115 HB2 LEU 16 HB2 LEU 16 -2.607 -7.564 2.804 116 HB3 LEU 16 HB1 LEU 16 -2.683 -6.642 1.321 117 HG LEU 16 HG LEU 16 -4.255 -9.185 1.582 118 HD11 LEU 16 1HD1 LEU 16 -6.145 -7.819 2.419 119 HD12 LEU 16 2HD1 LEU 16 -5.075 -6.399 2.496 120 HD13 LEU 16 3HD1 LEU 16 -4.782 -7.793 3.563 121 HD21 LEU 16 3HD2 LEU 16 -4.629 -6.568 0.058 122 HD22 LEU 16 1HD2 LEU 16 -5.680 -7.998 -0.068 123 HD23 LEU 16 2HD2 LEU 16 -3.995 -8.080 -0.635 124 H VAL 17 HN VAL 17 -0.984 -8.112 -1.241 125 HA VAL 17 HA VAL 17 -3.198 -9.230 -2.629 126 HB VAL 17 HB VAL 17 -1.809 -7.443 -3.616 127 HG11 VAL 17 1HG1 VAL 17 0.446 -8.002 -4.465 128 HG12 VAL 17 2HG1 VAL 17 0.306 -9.627 -3.755 129 HG13 VAL 17 3HG1 VAL 17 0.366 -8.196 -2.698 130 HG21 VAL 17 3HG2 VAL 17 -1.709 -10.074 -5.143 131 HG22 VAL 17 1HG2 VAL 17 -1.576 -8.453 -5.864 132 HG23 VAL 17 2HG2 VAL 17 -3.096 -8.961 -5.091 133 H HIS 18 HN HIS 18 0.088 -10.308 -1.912 134 HA HIS 18 HA HIS 18 -0.367 -12.883 -3.206 135 HB2 HIS 18 HB2 HIS 18 2.001 -13.290 -2.193 136 HB3 HIS 18 HB1 HIS 18 1.827 -12.184 -3.556 137 HD2 HIS 18 HD2 HIS 18 2.306 -9.456 -2.946 138 HE1 HIS 18 HE1 HIS 18 3.365 -10.077 1.094 139 HE2 HIS 18 HE2 HIS 18 3.308 -8.378 -0.791 140 H SER 19 HN SER 19 0.429 -11.704 0.064 141 HA SER 19 HA SER 19 -0.281 -12.498 2.120 142 HB2 SER 19 HB2 SER 19 -2.335 -13.273 0.676 143 HB3 SER 19 HB1 SER 19 -1.603 -14.866 0.847 144 HG SER 19 HG SER 19 -3.138 -14.194 2.531 145 HN1 NH2 20 H1 NH2 20 1.874 -15.746 0.862 146 HN2 NH2 20 H2 NH2 20 0.873 -14.930 -0.240 Start of MODEL 3 1 H1 LYS 1 HT1 LYS 1 4.056 11.855 1.750 2 H2 LYS 1 HT2 LYS 1 2.377 11.645 1.903 3 H3 LYS 1 HT3 LYS 1 3.012 13.166 1.492 4 HA LYS 1 HA LYS 1 2.950 12.689 -0.651 5 HB2 LYS 1 HB2 LYS 1 4.180 9.977 -0.280 6 HB3 LYS 1 HB1 LYS 1 4.468 11.168 -1.548 7 HG2 LYS 1 HG2 LYS 1 5.443 12.646 0.343 8 HG3 LYS 1 HG1 LYS 1 5.511 11.154 1.282 9 HD2 LYS 1 HD2 LYS 1 6.945 10.104 -0.348 10 HD3 LYS 1 HD1 LYS 1 6.732 11.445 -1.474 11 HE2 LYS 1 HE2 LYS 1 7.939 12.948 -0.046 12 HE3 LYS 1 HE1 LYS 1 7.936 11.787 1.282 13 HZ1 LYS 1 HZ1 LYS 1 10.045 11.635 0.306 14 HZ2 LYS 1 HZ2 LYS 1 9.421 11.636 -1.274 15 HZ3 LYS 1 HZ3 LYS 1 9.202 10.282 -0.271 16 H CYS 2 HN CYS 2 2.650 10.132 -1.938 17 HA CYS 2 HA CYS 2 -0.181 9.785 -1.580 18 HB2 CYS 2 HB2 CYS 2 1.141 9.631 -3.771 19 HB3 CYS 2 HB1 CYS 2 1.634 8.028 -3.229 20 H ASN 3 HN ASN 3 2.623 7.600 -1.255 21 HA ASN 3 HA ASN 3 1.387 5.332 -0.302 22 HB2 ASN 3 HB2 ASN 3 4.004 6.481 0.685 23 HB3 ASN 3 HB1 ASN 3 3.492 4.801 0.820 24 HD21 ASN 3 1HD2 ASN 3 3.870 7.312 -1.757 25 HD22 ASN 3 2HD2 ASN 3 4.477 6.221 -2.920 26 H THR 4 HN THR 4 1.985 8.337 1.370 27 HA THR 4 HA THR 4 1.475 7.355 3.999 28 HB THR 4 HB THR 4 1.480 9.657 4.670 29 HG1 THR 4 HG1 THR 4 1.287 10.271 1.908 30 HG21 THR 4 3HG2 THR 4 3.663 8.715 3.998 31 HG22 THR 4 1HG2 THR 4 3.575 10.454 3.629 32 HG23 THR 4 2HG2 THR 4 3.376 9.257 2.327 33 H ALA 5 HN ALA 5 -0.554 9.041 1.588 34 HA ALA 5 HA ALA 5 -2.852 8.735 3.388 35 HB1 ALA 5 HB1 ALA 5 -4.004 10.277 1.846 36 HB2 ALA 5 HB2 ALA 5 -2.557 10.296 0.810 37 HB3 ALA 5 HB3 ALA 5 -2.478 10.956 2.461 38 H THR 6 HN THR 6 -2.582 8.497 -0.187 39 HA THR 6 HA THR 6 -4.679 6.452 -0.095 40 HB THR 6 HB THR 6 -3.480 7.843 -2.492 41 HG1 THR 6 HG1 THR 6 -4.805 8.941 -0.636 42 HG21 THR 6 3HG2 THR 6 -4.621 5.711 -2.995 43 HG22 THR 6 1HG2 THR 6 -5.557 7.097 -3.602 44 HG23 THR 6 2HG2 THR 6 -6.055 6.275 -2.105 45 H CYS 7 HN CYS 7 -1.639 6.828 -1.974 46 HA CYS 7 HA CYS 7 -1.537 4.230 -2.920 47 HB2 CYS 7 HB2 CYS 7 0.756 6.065 -2.216 48 HB3 CYS 7 HB1 CYS 7 0.926 4.575 -3.140 49 H ALA 8 HN ALA 8 -1.436 5.208 0.252 50 HA ALA 8 HA ALA 8 0.393 3.480 1.489 51 HB1 ALA 8 HB1 ALA 8 -0.997 3.758 3.511 52 HB2 ALA 8 HB2 ALA 8 -2.291 4.465 2.514 53 HB3 ALA 8 HB3 ALA 8 -0.734 5.311 2.682 54 H THR 9 HN THR 9 -2.607 2.843 -0.056 55 HA THR 9 HA THR 9 -3.025 0.255 1.203 56 HB THR 9 HB THR 9 -4.558 1.501 -1.078 57 HG1 THR 9 HG1 THR 9 -4.414 2.686 1.025 58 HG21 THR 9 3HG2 THR 9 -4.872 -0.928 -0.752 59 HG22 THR 9 1HG2 THR 9 -6.341 -0.027 -0.309 60 HG23 THR 9 2HG2 THR 9 -5.258 -0.642 0.961 61 H GLN 10 HN GLN 10 -1.506 1.688 -1.384 62 HA GLN 10 HA GLN 10 -1.581 -0.334 -3.358 63 HB2 GLN 10 HB2 GLN 10 -0.940 2.205 -3.440 64 HB3 GLN 10 HB1 GLN 10 0.671 1.615 -3.060 65 HG2 GLN 10 HG2 GLN 10 -0.891 0.338 -5.283 66 HG3 GLN 10 HG1 GLN 10 -0.077 1.874 -5.555 67 HE21 GLN 10 1HE2 GLN 10 1.957 1.559 -6.452 68 HE22 GLN 10 2HE2 GLN 10 3.000 0.264 -6.078 69 H ARG 11 HN ARG 11 0.938 0.647 -1.041 70 HA ARG 11 HA ARG 11 2.566 -1.661 -1.649 71 HB2 ARG 11 HB2 ARG 11 3.767 -0.816 0.513 72 HB3 ARG 11 HB1 ARG 11 3.865 0.157 -0.954 73 HG2 ARG 11 HG2 ARG 11 2.368 1.754 -0.156 74 HG3 ARG 11 HG1 ARG 11 1.603 0.624 0.963 75 HD2 ARG 11 HD2 ARG 11 4.325 1.916 1.231 76 HD3 ARG 11 HD1 ARG 11 2.932 2.133 2.283 77 HE ARG 11 HE ARG 11 4.839 0.009 2.424 78 HH11 ARG 11 1HH2 ARG 11 1.497 0.813 2.801 79 HH12 ARG 11 2HH2 ARG 11 1.182 -0.438 3.956 80 HH21 ARG 11 1HH1 ARG 11 4.436 -1.636 3.939 81 HH22 ARG 11 2HH1 ARG 11 2.846 -1.824 4.602 82 H LEU 12 HN LEU 12 0.149 -0.708 0.671 83 HA LEU 12 HA LEU 12 0.611 -2.799 2.519 84 HB2 LEU 12 HB2 LEU 12 -0.621 -1.184 3.544 85 HB3 LEU 12 HB1 LEU 12 -1.479 -0.781 2.071 86 HG LEU 12 HG LEU 12 -2.837 -2.821 2.278 87 HD11 LEU 12 1HD1 LEU 12 -2.658 -4.195 4.321 88 HD12 LEU 12 2HD1 LEU 12 -1.289 -3.196 4.864 89 HD13 LEU 12 3HD1 LEU 12 -1.131 -4.206 3.407 90 HD21 LEU 12 3HD2 LEU 12 -2.745 -1.176 4.835 91 HD22 LEU 12 1HD2 LEU 12 -4.119 -2.168 4.290 92 HD23 LEU 12 2HD2 LEU 12 -3.629 -0.736 3.354 93 H ALA 13 HN ALA 13 -1.434 -2.456 -0.304 94 HA ALA 13 HA ALA 13 -2.791 -4.915 -0.019 95 HB1 ALA 13 HB1 ALA 13 -3.597 -4.504 -2.308 96 HB2 ALA 13 HB2 ALA 13 -2.446 -3.153 -2.448 97 HB3 ALA 13 HB3 ALA 13 -3.793 -3.059 -1.288 98 H ASN 14 HN ASN 14 0.000 -3.740 -1.435 99 HA ASN 14 HA ASN 14 0.641 -5.743 -3.223 100 HB2 ASN 14 HB2 ASN 14 1.825 -3.573 -3.077 101 HB3 ASN 14 HB1 ASN 14 2.570 -4.111 -1.573 102 HD21 ASN 14 1HD2 ASN 14 4.242 -3.468 -3.744 103 HD22 ASN 14 2HD2 ASN 14 4.931 -4.899 -4.363 104 H PHE 15 HN PHE 15 0.966 -5.541 0.229 105 HA PHE 15 HA PHE 15 2.439 -8.075 0.374 106 HB2 PHE 15 HB2 PHE 15 3.301 -7.197 2.264 107 HB3 PHE 15 HB1 PHE 15 2.440 -5.704 1.896 108 HD1 PHE 15 HD1 PHE 15 2.001 -9.041 3.524 109 HD2 PHE 15 HD2 PHE 15 0.693 -4.960 3.298 110 HE1 PHE 15 HE1 PHE 15 0.536 -9.401 5.485 111 HE2 PHE 15 HE2 PHE 15 -0.771 -5.329 5.271 112 HZ PHE 15 HZ PHE 15 -0.848 -7.546 6.361 113 H LEU 16 HN LEU 16 -0.611 -6.886 0.197 114 HA LEU 16 HA LEU 16 -1.890 -8.941 1.841 115 HB2 LEU 16 HB2 LEU 16 -2.333 -6.280 1.554 116 HB3 LEU 16 HB1 LEU 16 -3.469 -6.927 0.383 117 HG LEU 16 HG LEU 16 -4.157 -8.528 2.326 118 HD11 LEU 16 1HD1 LEU 16 -3.788 -7.517 4.560 119 HD12 LEU 16 2HD1 LEU 16 -2.823 -6.224 3.810 120 HD13 LEU 16 3HD1 LEU 16 -2.237 -7.904 3.779 121 HD21 LEU 16 3HD2 LEU 16 -4.745 -5.537 2.417 122 HD22 LEU 16 1HD2 LEU 16 -5.757 -6.812 3.137 123 HD23 LEU 16 2HD2 LEU 16 -5.568 -6.718 1.370 124 H VAL 17 HN VAL 17 -0.997 -8.189 -1.345 125 HA VAL 17 HA VAL 17 -3.161 -9.575 -2.640 126 HB VAL 17 HB VAL 17 -1.827 -7.637 -3.624 127 HG11 VAL 17 1HG1 VAL 17 0.263 -8.271 -4.787 128 HG12 VAL 17 2HG1 VAL 17 0.144 -9.907 -4.096 129 HG13 VAL 17 3HG1 VAL 17 0.411 -8.508 -3.029 130 HG21 VAL 17 3HG2 VAL 17 -2.067 -10.223 -5.215 131 HG22 VAL 17 1HG2 VAL 17 -1.949 -8.589 -5.909 132 HG23 VAL 17 2HG2 VAL 17 -3.376 -9.047 -4.948 133 H HIS 18 HN HIS 18 0.230 -10.218 -1.862 134 HA HIS 18 HA HIS 18 0.584 -12.623 -3.216 135 HB2 HIS 18 HB2 HIS 18 1.760 -11.461 -0.718 136 HB3 HIS 18 HB1 HIS 18 2.140 -13.124 -1.163 137 HD2 HIS 18 HD2 HIS 18 2.483 -9.528 -2.835 138 HE1 HIS 18 HE1 HIS 18 5.288 -12.149 -4.593 139 HE2 HIS 18 HE2 HIS 18 4.466 -9.747 -4.520 140 H SER 19 HN SER 19 -0.611 -12.113 0.109 141 HA SER 19 HA SER 19 -2.243 -14.507 -0.099 142 HB2 SER 19 HB2 SER 19 -0.114 -15.467 0.610 143 HB3 SER 19 HB1 SER 19 -0.009 -14.311 1.935 144 HG SER 19 HG SER 19 -0.867 -16.306 2.626 145 HN1 NH2 20 H2 NH2 20 -4.149 -12.110 1.763 146 HN2 NH2 20 H1 NH2 20 -3.839 -12.665 0.189 Start of MODEL 4 1 H1 LYS 1 HT1 LYS 1 3.752 11.729 -0.866 2 H2 LYS 1 HT2 LYS 1 3.342 13.335 -0.493 3 H3 LYS 1 HT3 LYS 1 2.297 12.388 -1.441 4 HA LYS 1 HA LYS 1 3.002 11.559 1.299 5 HB2 LYS 1 HB2 LYS 1 1.525 13.925 0.524 6 HB3 LYS 1 HB1 LYS 1 0.457 12.782 1.341 7 HG2 LYS 1 HG2 LYS 1 2.057 12.611 3.209 8 HG3 LYS 1 HG1 LYS 1 3.129 13.752 2.398 9 HD2 LYS 1 HD2 LYS 1 0.408 14.780 2.587 10 HD3 LYS 1 HD1 LYS 1 1.078 14.403 4.175 11 HE2 LYS 1 HE2 LYS 1 3.163 15.679 3.465 12 HE3 LYS 1 HE1 LYS 1 2.239 16.237 2.070 13 HZ1 LYS 1 HZ1 LYS 1 0.575 16.670 4.178 14 HZ2 LYS 1 HZ2 LYS 1 1.521 17.849 3.400 15 HZ3 LYS 1 HZ3 LYS 1 2.098 17.080 4.801 16 H CYS 2 HN CYS 2 1.796 10.945 -1.707 17 HA CYS 2 HA CYS 2 -0.644 9.656 -1.324 18 HB2 CYS 2 HB2 CYS 2 0.021 9.957 -3.558 19 HB3 CYS 2 HB1 CYS 2 1.605 9.237 -3.280 20 H ASN 3 HN ASN 3 2.663 8.331 -1.050 21 HA ASN 3 HA ASN 3 2.146 5.668 -0.564 22 HB2 ASN 3 HB2 ASN 3 4.218 7.574 0.410 23 HB3 ASN 3 HB1 ASN 3 4.108 6.002 1.199 24 HD21 ASN 3 1HD2 ASN 3 5.223 4.331 0.176 25 HD22 ASN 3 2HD2 ASN 3 5.721 4.355 -1.455 26 H THR 4 HN THR 4 2.345 8.187 1.947 27 HA THR 4 HA THR 4 1.259 6.462 3.964 28 HB THR 4 HB THR 4 2.767 8.219 4.631 29 HG1 THR 4 HG1 THR 4 0.076 8.715 5.361 30 HG21 THR 4 3HG2 THR 4 2.322 9.760 2.751 31 HG22 THR 4 1HG2 THR 4 2.193 10.601 4.315 32 HG23 THR 4 2HG2 THR 4 0.720 10.124 3.436 33 H ALA 5 HN ALA 5 -0.082 8.660 1.621 34 HA ALA 5 HA ALA 5 -2.655 8.700 3.028 35 HB1 ALA 5 HB1 ALA 5 -3.284 10.440 1.400 36 HB2 ALA 5 HB2 ALA 5 -1.704 10.243 0.604 37 HB3 ALA 5 HB3 ALA 5 -1.789 10.845 2.277 38 H THR 6 HN THR 6 -1.847 8.481 -0.461 39 HA THR 6 HA THR 6 -4.276 6.911 -0.827 40 HB THR 6 HB THR 6 -2.784 7.373 -3.255 41 HG1 THR 6 HG1 THR 6 -2.556 9.529 -3.126 42 HG21 THR 6 3HG2 THR 6 -5.220 6.987 -3.097 43 HG22 THR 6 1HG2 THR 6 -4.865 8.554 -3.863 44 HG23 THR 6 2HG2 THR 6 -5.391 8.493 -2.164 45 H CYS 7 HN CYS 7 -0.910 6.534 -2.069 46 HA CYS 7 HA CYS 7 -1.436 3.875 -2.889 47 HB2 CYS 7 HB2 CYS 7 1.270 3.879 -2.729 48 HB3 CYS 7 HB1 CYS 7 0.354 4.503 -4.096 49 H ALA 8 HN ALA 8 -1.054 5.121 0.156 50 HA ALA 8 HA ALA 8 0.491 3.284 1.559 51 HB1 ALA 8 HB1 ALA 8 -0.892 3.858 3.522 52 HB2 ALA 8 HB2 ALA 8 -2.091 4.614 2.447 53 HB3 ALA 8 HB3 ALA 8 -0.458 5.309 2.588 54 H THR 9 HN THR 9 -2.567 2.841 0.010 55 HA THR 9 HA THR 9 -3.178 0.397 1.480 56 HB THR 9 HB THR 9 -4.641 1.560 -0.893 57 HG1 THR 9 HG1 THR 9 -4.478 2.368 1.716 58 HG21 THR 9 3HG2 THR 9 -5.157 -0.792 -0.330 59 HG22 THR 9 1HG2 THR 9 -6.535 0.273 0.035 60 HG23 THR 9 2HG2 THR 9 -5.489 -0.310 1.351 61 H GLN 10 HN GLN 10 -1.648 1.530 -1.266 62 HA GLN 10 HA GLN 10 -1.826 -0.722 -2.988 63 HB2 GLN 10 HB2 GLN 10 -1.184 1.799 -3.407 64 HB3 GLN 10 HB1 GLN 10 0.443 1.232 -3.056 65 HG2 GLN 10 HG2 GLN 10 -1.242 -0.307 -4.998 66 HG3 GLN 10 HG1 GLN 10 -0.506 1.203 -5.516 67 HE21 GLN 10 1HE2 GLN 10 1.930 1.010 -3.960 68 HE22 GLN 10 2HE2 GLN 10 2.845 -0.278 -4.602 69 H ARG 11 HN ARG 11 0.745 0.565 -0.898 70 HA ARG 11 HA ARG 11 2.487 -1.665 -1.261 71 HB2 ARG 11 HB2 ARG 11 3.402 -0.701 1.026 72 HB3 ARG 11 HB1 ARG 11 3.632 0.203 -0.472 73 HG2 ARG 11 HG2 ARG 11 2.141 1.832 0.122 74 HG3 ARG 11 HG1 ARG 11 1.080 0.698 0.958 75 HD2 ARG 11 HD2 ARG 11 2.218 2.299 2.508 76 HD3 ARG 11 HD1 ARG 11 2.581 0.613 2.863 77 HE ARG 11 HE ARG 11 4.590 1.436 1.159 78 HH11 ARG 11 1HH2 ARG 11 3.272 2.433 4.197 79 HH12 ARG 11 2HH2 ARG 11 4.769 3.059 4.800 80 HH21 ARG 11 1HH1 ARG 11 6.560 2.252 1.942 81 HH22 ARG 11 2HH1 ARG 11 6.633 2.955 3.522 82 H LEU 12 HN LEU 12 -0.096 -0.805 0.908 83 HA LEU 12 HA LEU 12 0.284 -2.923 2.750 84 HB2 LEU 12 HB2 LEU 12 -1.032 -1.414 3.790 85 HB3 LEU 12 HB1 LEU 12 -1.671 -0.808 2.274 86 HG LEU 12 HG LEU 12 -3.158 -2.803 2.127 87 HD11 LEU 12 1HD1 LEU 12 -3.380 -4.250 4.116 88 HD12 LEU 12 2HD1 LEU 12 -2.056 -3.361 4.907 89 HD13 LEU 12 3HD1 LEU 12 -1.730 -4.334 3.453 90 HD21 LEU 12 3HD2 LEU 12 -3.351 -1.244 4.732 91 HD22 LEU 12 1HD2 LEU 12 -4.685 -2.121 3.946 92 HD23 LEU 12 2HD2 LEU 12 -3.965 -0.701 3.152 93 H ALA 13 HN ALA 13 -1.527 -2.511 -0.204 94 HA ALA 13 HA ALA 13 -2.880 -5.003 -0.058 95 HB1 ALA 13 HB1 ALA 13 -3.552 -4.538 -2.385 96 HB2 ALA 13 HB2 ALA 13 -2.429 -3.157 -2.415 97 HB3 ALA 13 HB3 ALA 13 -3.849 -3.128 -1.342 98 H ASN 14 HN ASN 14 -0.024 -3.707 -1.241 99 HA ASN 14 HA ASN 14 0.781 -5.695 -3.005 100 HB2 ASN 14 HB2 ASN 14 1.893 -3.532 -2.926 101 HB3 ASN 14 HB1 ASN 14 2.512 -3.892 -1.317 102 HD21 ASN 14 1HD2 ASN 14 3.908 -5.984 -1.216 103 HD22 ASN 14 2HD2 ASN 14 4.914 -6.296 -2.558 104 H PHE 15 HN PHE 15 0.707 -5.611 0.445 105 HA PHE 15 HA PHE 15 2.489 -7.934 0.682 106 HB2 PHE 15 HB2 PHE 15 2.869 -7.167 2.782 107 HB3 PHE 15 HB1 PHE 15 1.998 -5.714 2.302 108 HD1 PHE 15 HD1 PHE 15 1.312 -9.204 3.539 109 HD2 PHE 15 HD2 PHE 15 0.093 -5.086 3.536 110 HE1 PHE 15 HE1 PHE 15 -0.478 -9.732 5.155 111 HE2 PHE 15 HE2 PHE 15 -1.696 -5.625 5.164 112 HZ PHE 15 HZ PHE 15 -1.982 -7.945 5.971 113 H LEU 16 HN LEU 16 -0.741 -6.931 0.629 114 HA LEU 16 HA LEU 16 -1.774 -9.447 1.674 115 HB2 LEU 16 HB2 LEU 16 -2.748 -7.690 2.767 116 HB3 LEU 16 HB1 LEU 16 -2.669 -6.631 1.380 117 HG LEU 16 HG LEU 16 -4.479 -9.036 1.377 118 HD11 LEU 16 1HD1 LEU 16 -6.299 -7.522 2.110 119 HD12 LEU 16 2HD1 LEU 16 -5.115 -6.211 2.322 120 HD13 LEU 16 3HD1 LEU 16 -5.040 -7.653 3.361 121 HD21 LEU 16 3HD2 LEU 16 -4.481 -6.356 -0.077 122 HD22 LEU 16 1HD2 LEU 16 -5.658 -7.668 -0.326 123 HD23 LEU 16 2HD2 LEU 16 -3.952 -7.906 -0.773 124 H VAL 17 HN VAL 17 -1.008 -8.031 -1.256 125 HA VAL 17 HA VAL 17 -3.260 -8.919 -2.780 126 HB VAL 17 HB VAL 17 -1.874 -7.051 -3.563 127 HG11 VAL 17 1HG1 VAL 17 0.408 -7.488 -4.406 128 HG12 VAL 17 2HG1 VAL 17 0.279 -9.178 -3.863 129 HG13 VAL 17 3HG1 VAL 17 0.286 -7.859 -2.669 130 HG21 VAL 17 3HG2 VAL 17 -1.698 -9.507 -5.353 131 HG22 VAL 17 1HG2 VAL 17 -1.566 -7.817 -5.897 132 HG23 VAL 17 2HG2 VAL 17 -3.100 -8.418 -5.223 133 H HIS 18 HN HIS 18 -0.035 -10.155 -2.065 134 HA HIS 18 HA HIS 18 -0.463 -12.528 -3.704 135 HB2 HIS 18 HB2 HIS 18 1.812 -13.155 -2.969 136 HB3 HIS 18 HB1 HIS 18 1.769 -11.540 -3.671 137 HD2 HIS 18 HD2 HIS 18 2.588 -9.503 -1.945 138 HE1 HIS 18 HE1 HIS 18 2.874 -11.855 1.552 139 HE2 HIS 18 HE2 HIS 18 3.324 -9.560 0.561 140 H SER 19 HN SER 19 0.208 -11.838 -0.265 141 HA SER 19 HA SER 19 -0.574 -14.532 0.495 142 HB2 SER 19 HB2 SER 19 -0.241 -13.471 2.851 143 HB3 SER 19 HB1 SER 19 1.171 -13.740 1.831 144 HG SER 19 HG SER 19 0.410 -11.488 2.876 145 HN1 NH2 20 H1 NH2 20 -3.991 -13.807 0.965 146 HN2 NH2 20 H2 NH2 20 -2.837 -14.776 0.181 Start of MODEL 5 1 H1 LYS 1 HT1 LYS 1 4.700 11.514 -0.116 2 H2 LYS 1 HT2 LYS 1 4.203 12.414 -1.469 3 H3 LYS 1 HT3 LYS 1 3.752 10.782 -1.317 4 HA LYS 1 HA LYS 1 2.895 12.098 0.989 5 HB2 LYS 1 HB2 LYS 1 1.749 13.389 -1.484 6 HB3 LYS 1 HB1 LYS 1 1.615 13.912 0.196 7 HG2 LYS 1 HG2 LYS 1 4.253 14.075 0.014 8 HG3 LYS 1 HG1 LYS 1 3.907 14.223 -1.708 9 HD2 LYS 1 HD2 LYS 1 2.477 16.137 -1.322 10 HD3 LYS 1 HD1 LYS 1 2.596 15.929 0.425 11 HE2 LYS 1 HE2 LYS 1 4.106 17.725 -0.576 12 HE3 LYS 1 HE1 LYS 1 4.910 16.525 0.436 13 HZ1 LYS 1 HZ1 LYS 1 4.711 15.761 -2.329 14 HZ2 LYS 1 HZ2 LYS 1 6.053 15.731 -1.286 15 HZ3 LYS 1 HZ3 LYS 1 5.627 17.167 -2.088 16 H CYS 2 HN CYS 2 2.677 10.223 -1.804 17 HA CYS 2 HA CYS 2 -0.144 9.633 -1.691 18 HB2 CYS 2 HB2 CYS 2 1.462 9.452 -3.724 19 HB3 CYS 2 HB1 CYS 2 1.912 7.895 -3.029 20 H ASN 3 HN ASN 3 2.767 7.643 -1.099 21 HA ASN 3 HA ASN 3 1.626 5.384 -0.049 22 HB2 ASN 3 HB2 ASN 3 3.709 5.171 1.336 23 HB3 ASN 3 HB1 ASN 3 4.012 5.518 -0.366 24 HD21 ASN 3 1HD2 ASN 3 5.653 6.202 2.123 25 HD22 ASN 3 2HD2 ASN 3 5.888 7.887 2.018 26 H THR 4 HN THR 4 1.939 8.515 1.438 27 HA THR 4 HA THR 4 1.352 7.676 4.101 28 HB THR 4 HB THR 4 1.030 10.418 2.872 29 HG1 THR 4 HG1 THR 4 3.156 9.165 2.850 30 HG21 THR 4 3HG2 THR 4 -0.076 10.125 5.063 31 HG22 THR 4 1HG2 THR 4 1.348 11.183 5.199 32 HG23 THR 4 2HG2 THR 4 1.443 9.490 5.738 33 H ALA 5 HN ALA 5 -0.644 9.060 1.478 34 HA ALA 5 HA ALA 5 -3.004 8.741 3.191 35 HB1 ALA 5 HB1 ALA 5 -4.169 10.100 1.494 36 HB2 ALA 5 HB2 ALA 5 -2.677 10.137 0.524 37 HB3 ALA 5 HB3 ALA 5 -2.717 10.912 2.126 38 H THR 6 HN THR 6 -2.586 8.288 -0.351 39 HA THR 6 HA THR 6 -4.536 6.104 -0.173 40 HB THR 6 HB THR 6 -4.772 6.343 -2.568 41 HG1 THR 6 HG1 THR 6 -3.447 8.188 -3.443 42 HG21 THR 6 3HG2 THR 6 -5.980 7.945 -1.127 43 HG22 THR 6 1HG2 THR 6 -5.508 8.700 -2.668 44 HG23 THR 6 2HG2 THR 6 -4.582 9.046 -1.188 45 H CYS 7 HN CYS 7 -1.487 6.590 -2.010 46 HA CYS 7 HA CYS 7 -1.134 3.996 -2.842 47 HB2 CYS 7 HB2 CYS 7 0.963 5.998 -2.004 48 HB3 CYS 7 HB1 CYS 7 1.330 4.483 -2.819 49 H ALA 8 HN ALA 8 -1.327 5.029 0.316 50 HA ALA 8 HA ALA 8 0.505 3.290 1.620 51 HB1 ALA 8 HB1 ALA 8 -0.816 3.770 3.649 52 HB2 ALA 8 HB2 ALA 8 -2.071 4.529 2.641 53 HB3 ALA 8 HB3 ALA 8 -0.449 5.256 2.740 54 H THR 9 HN THR 9 -2.613 2.799 0.198 55 HA THR 9 HA THR 9 -3.105 0.304 1.622 56 HB THR 9 HB THR 9 -4.677 1.601 -0.612 57 HG1 THR 9 HG1 THR 9 -4.436 2.159 2.028 58 HG21 THR 9 3HG2 THR 9 -5.088 -0.822 -0.336 59 HG22 THR 9 1HG2 THR 9 -6.498 0.132 0.183 60 HG23 THR 9 2HG2 THR 9 -5.399 -0.564 1.397 61 H GLN 10 HN GLN 10 -1.732 1.537 -1.162 62 HA GLN 10 HA GLN 10 -1.955 -0.673 -2.935 63 HB2 GLN 10 HB2 GLN 10 -1.374 1.882 -3.295 64 HB3 GLN 10 HB1 GLN 10 0.275 1.311 -3.078 65 HG2 GLN 10 HG2 GLN 10 -1.580 -0.109 -4.974 66 HG3 GLN 10 HG1 GLN 10 -0.762 1.366 -5.470 67 HE21 GLN 10 1HE2 GLN 10 -0.269 -2.028 -4.631 68 HE22 GLN 10 2HE2 GLN 10 1.369 -2.089 -5.102 69 H ARG 11 HN ARG 11 0.687 0.618 -0.942 70 HA ARG 11 HA ARG 11 2.450 -1.575 -1.432 71 HB2 ARG 11 HB2 ARG 11 3.193 0.689 -0.646 72 HB3 ARG 11 HB1 ARG 11 2.444 0.346 0.914 73 HG2 ARG 11 HG2 ARG 11 3.878 -1.720 1.062 74 HG3 ARG 11 HG1 ARG 11 4.720 -1.170 -0.387 75 HD2 ARG 11 HD2 ARG 11 4.881 1.086 1.054 76 HD3 ARG 11 HD1 ARG 11 4.792 -0.069 2.379 77 HE ARG 11 HE ARG 11 6.935 0.108 0.374 78 HH11 ARG 11 1HH2 ARG 11 5.514 -1.371 3.165 79 HH12 ARG 11 2HH2 ARG 11 6.969 -2.180 3.645 80 HH21 ARG 11 1HH1 ARG 11 8.841 -0.955 0.998 81 HH22 ARG 11 2HH1 ARG 11 8.851 -1.945 2.421 82 H LEU 12 HN LEU 12 0.008 -0.765 0.926 83 HA LEU 12 HA LEU 12 0.530 -2.919 2.689 84 HB2 LEU 12 HB2 LEU 12 -0.693 -1.381 3.825 85 HB3 LEU 12 HB1 LEU 12 -1.525 -0.849 2.377 86 HG LEU 12 HG LEU 12 -2.931 -2.886 2.440 87 HD11 LEU 12 1HD1 LEU 12 -2.850 -4.331 4.440 88 HD12 LEU 12 2HD1 LEU 12 -1.475 -3.387 5.060 89 HD13 LEU 12 3HD1 LEU 12 -1.294 -4.353 3.577 90 HD21 LEU 12 3HD2 LEU 12 -2.863 -1.322 5.046 91 HD22 LEU 12 1HD2 LEU 12 -4.249 -2.257 4.435 92 HD23 LEU 12 2HD2 LEU 12 -3.692 -0.814 3.555 93 H ALA 13 HN ALA 13 -1.463 -2.468 -0.129 94 HA ALA 13 HA ALA 13 -2.859 -4.920 0.043 95 HB1 ALA 13 HB1 ALA 13 -3.617 -4.413 -2.243 96 HB2 ALA 13 HB2 ALA 13 -2.454 -3.067 -2.306 97 HB3 ALA 13 HB3 ALA 13 -3.824 -3.007 -1.171 98 H ASN 14 HN ASN 14 -0.033 -3.698 -1.270 99 HA ASN 14 HA ASN 14 0.647 -5.647 -3.112 100 HB2 ASN 14 HB2 ASN 14 1.822 -3.472 -2.872 101 HB3 ASN 14 HB1 ASN 14 2.561 -4.073 -1.391 102 HD21 ASN 14 1HD2 ASN 14 2.357 -4.704 -4.912 103 HD22 ASN 14 2HD2 ASN 14 3.846 -5.533 -5.002 104 H PHE 15 HN PHE 15 0.873 -5.563 0.352 105 HA PHE 15 HA PHE 15 2.377 -8.083 0.440 106 HB2 PHE 15 HB2 PHE 15 3.144 -7.287 2.410 107 HB3 PHE 15 HB1 PHE 15 2.272 -5.791 2.084 108 HD1 PHE 15 HD2 PHE 15 1.796 -9.226 3.501 109 HD2 PHE 15 HD1 PHE 15 0.483 -5.141 3.462 110 HE1 PHE 15 HE2 PHE 15 0.248 -9.703 5.373 111 HE2 PHE 15 HE1 PHE 15 -1.067 -5.624 5.340 112 HZ PHE 15 HZ PHE 15 -1.181 -7.905 6.295 113 H LEU 16 HN LEU 16 -0.665 -6.904 0.190 114 HA LEU 16 HA LEU 16 -2.006 -9.065 1.642 115 HB2 LEU 16 HB2 LEU 16 -2.450 -6.388 1.508 116 HB3 LEU 16 HB1 LEU 16 -3.531 -6.966 0.249 117 HG LEU 16 HG LEU 16 -4.245 -8.706 2.097 118 HD11 LEU 16 1HD1 LEU 16 -4.065 -7.726 4.367 119 HD12 LEU 16 2HD1 LEU 16 -3.125 -6.369 3.702 120 HD13 LEU 16 3HD1 LEU 16 -2.452 -8.016 3.674 121 HD21 LEU 16 3HD2 LEU 16 -4.992 -5.753 2.207 122 HD22 LEU 16 1HD2 LEU 16 -5.977 -7.093 2.840 123 HD23 LEU 16 2HD2 LEU 16 -5.688 -6.950 1.089 124 H VAL 17 HN VAL 17 -1.021 -8.019 -1.453 125 HA VAL 17 HA VAL 17 -3.080 -9.340 -2.950 126 HB VAL 17 HB VAL 17 -1.688 -7.339 -3.719 127 HG11 VAL 17 1HG1 VAL 17 0.462 -7.903 -4.810 128 HG12 VAL 17 2HG1 VAL 17 0.300 -9.582 -4.244 129 HG13 VAL 17 3HG1 VAL 17 0.510 -8.263 -3.068 130 HG21 VAL 17 3HG2 VAL 17 -1.845 -9.795 -5.514 131 HG22 VAL 17 1HG2 VAL 17 -1.679 -8.113 -6.073 132 HG23 VAL 17 2HG2 VAL 17 -3.162 -8.631 -5.235 133 H HIS 18 HN HIS 18 0.232 -10.044 -1.966 134 HA HIS 18 HA HIS 18 0.382 -12.528 -3.414 135 HB2 HIS 18 HB2 HIS 18 2.093 -11.250 -1.281 136 HB3 HIS 18 HB1 HIS 18 2.439 -12.848 -1.941 137 HD2 HIS 18 HD2 HIS 18 3.042 -9.166 -2.851 138 HE1 HIS 18 HE1 HIS 18 3.836 -11.396 -6.347 139 HE2 HIS 18 HE2 HIS 18 4.046 -9.111 -5.261 140 H SER 19 HN SER 19 -0.612 -11.497 -0.234 141 HA SER 19 HA SER 19 -0.593 -14.113 0.955 142 HB2 SER 19 HB2 SER 19 -1.733 -13.046 2.818 143 HB3 SER 19 HB1 SER 19 -0.419 -12.007 2.272 144 HG SER 19 HG SER 19 -2.452 -11.320 0.823 145 HN1 NH2 20 H2 NH2 20 -3.653 -15.407 -0.155 146 HN2 NH2 20 H1 NH2 20 -2.029 -15.688 0.251 Start of MODEL 6 1 H1 LYS 1 HT1 LYS 1 5.143 10.998 -0.727 2 H2 LYS 1 HT2 LYS 1 4.211 9.674 -0.212 3 H3 LYS 1 HT3 LYS 1 4.926 10.711 0.930 4 HA LYS 1 HA LYS 1 3.164 12.023 0.930 5 HB2 LYS 1 HB2 LYS 1 4.394 12.884 -1.214 6 HB3 LYS 1 HB1 LYS 1 3.072 12.099 -2.074 7 HG2 LYS 1 HG2 LYS 1 1.979 14.067 -1.746 8 HG3 LYS 1 HG1 LYS 1 1.709 13.442 -0.118 9 HD2 LYS 1 HD2 LYS 1 3.595 14.635 0.752 10 HD3 LYS 1 HD1 LYS 1 4.167 15.040 -0.867 11 HE2 LYS 1 HE2 LYS 1 3.093 17.009 -0.023 12 HE3 LYS 1 HE1 LYS 1 1.981 16.300 -1.193 13 HZ1 LYS 1 HZ1 LYS 1 1.842 15.718 1.707 14 HZ2 LYS 1 HZ2 LYS 1 0.675 15.384 0.519 15 HZ3 LYS 1 HZ3 LYS 1 0.982 16.989 0.985 16 H CYS 2 HN CYS 2 2.740 10.049 -2.017 17 HA CYS 2 HA CYS 2 -0.038 9.669 -1.694 18 HB2 CYS 2 HB2 CYS 2 1.459 9.299 -3.773 19 HB3 CYS 2 HB1 CYS 2 1.752 7.699 -3.095 20 H ASN 3 HN ASN 3 2.622 7.341 -1.144 21 HA ASN 3 HA ASN 3 1.221 5.231 -0.092 22 HB2 ASN 3 HB2 ASN 3 3.683 5.936 1.395 23 HB3 ASN 3 HB1 ASN 3 3.241 4.431 0.589 24 HD21 ASN 3 1HD2 ASN 3 2.583 5.854 -1.976 25 HD22 ASN 3 2HD2 ASN 3 4.091 6.271 -2.656 26 H THR 4 HN THR 4 1.914 8.300 1.394 27 HA THR 4 HA THR 4 1.259 7.538 4.064 28 HB THR 4 HB THR 4 0.960 10.357 3.144 29 HG1 THR 4 HG1 THR 4 2.797 10.159 2.142 30 HG21 THR 4 3HG2 THR 4 0.741 9.745 5.527 31 HG22 THR 4 1HG2 THR 4 2.174 10.764 5.257 32 HG23 THR 4 2HG2 THR 4 2.361 9.009 5.481 33 H ALA 5 HN ALA 5 -0.589 9.084 1.431 34 HA ALA 5 HA ALA 5 -2.959 9.075 3.163 35 HB1 ALA 5 HB1 ALA 5 -3.977 10.504 1.428 36 HB2 ALA 5 HB2 ALA 5 -2.498 10.344 0.451 37 HB3 ALA 5 HB3 ALA 5 -2.439 11.170 2.026 38 H THR 6 HN THR 6 -2.616 8.497 -0.361 39 HA THR 6 HA THR 6 -4.755 6.504 -0.122 40 HB THR 6 HB THR 6 -5.010 6.738 -2.516 41 HG1 THR 6 HG1 THR 6 -3.575 8.378 -3.496 42 HG21 THR 6 3HG2 THR 6 -6.057 8.444 -1.069 43 HG22 THR 6 1HG2 THR 6 -5.550 9.146 -2.624 44 HG23 THR 6 2HG2 THR 6 -4.574 9.424 -1.163 45 H CYS 7 HN CYS 7 -1.713 6.723 -2.005 46 HA CYS 7 HA CYS 7 -1.593 4.100 -2.823 47 HB2 CYS 7 HB2 CYS 7 0.686 5.933 -2.084 48 HB3 CYS 7 HB1 CYS 7 0.886 4.405 -2.935 49 H ALA 8 HN ALA 8 -1.571 5.162 0.336 50 HA ALA 8 HA ALA 8 0.221 3.442 1.638 51 HB1 ALA 8 HB1 ALA 8 -1.180 3.796 3.639 52 HB2 ALA 8 HB2 ALA 8 -2.452 4.500 2.613 53 HB3 ALA 8 HB3 ALA 8 -0.881 5.320 2.770 54 H THR 9 HN THR 9 -2.826 2.780 0.127 55 HA THR 9 HA THR 9 -3.179 0.232 1.494 56 HB THR 9 HB THR 9 -4.838 1.201 -0.811 57 HG1 THR 9 HG1 THR 9 -4.498 2.796 0.977 58 HG21 THR 9 3HG2 THR 9 -5.186 -1.087 0.053 59 HG22 THR 9 1HG2 THR 9 -6.593 -0.052 0.393 60 HG23 THR 9 2HG2 THR 9 -5.430 -0.425 1.687 61 H GLN 10 HN GLN 10 -1.820 1.596 -1.229 62 HA GLN 10 HA GLN 10 -1.930 -0.545 -3.078 63 HB2 GLN 10 HB2 GLN 10 -1.435 2.014 -3.357 64 HB3 GLN 10 HB1 GLN 10 0.230 1.530 -3.063 65 HG2 GLN 10 HG2 GLN 10 -1.390 0.011 -5.073 66 HG3 GLN 10 HG1 GLN 10 -0.750 1.591 -5.507 67 HE21 GLN 10 1HE2 GLN 10 0.842 0.731 -7.000 68 HE22 GLN 10 2HE2 GLN 10 2.193 -0.155 -6.452 69 H ARG 11 HN ARG 11 0.659 0.701 -0.983 70 HA ARG 11 HA ARG 11 2.426 -1.490 -1.565 71 HB2 ARG 11 HB2 ARG 11 2.427 0.852 0.289 72 HB3 ARG 11 HB1 ARG 11 3.477 -0.508 0.683 73 HG2 ARG 11 HG2 ARG 11 3.453 0.574 -2.119 74 HG3 ARG 11 HG1 ARG 11 4.377 1.412 -0.871 75 HD2 ARG 11 HD2 ARG 11 5.540 -0.718 -0.338 76 HD3 ARG 11 HD1 ARG 11 4.658 -1.506 -1.644 77 HE ARG 11 HE ARG 11 6.273 0.851 -2.320 78 HH11 ARG 11 1HH2 ARG 11 5.806 -2.577 -2.298 79 HH12 ARG 11 2HH2 ARG 11 6.981 -2.885 -3.531 80 HH21 ARG 11 1HH1 ARG 11 7.814 0.457 -3.942 81 HH22 ARG 11 2HH1 ARG 11 8.115 -1.168 -4.465 82 H LEU 12 HN LEU 12 -0.004 -0.701 0.789 83 HA LEU 12 HA LEU 12 0.588 -2.786 2.615 84 HB2 LEU 12 HB2 LEU 12 -0.691 -1.237 3.678 85 HB3 LEU 12 HB1 LEU 12 -1.558 -0.822 2.214 86 HG LEU 12 HG LEU 12 -2.870 -2.901 2.384 87 HD11 LEU 12 1HD1 LEU 12 -2.671 -4.292 4.413 88 HD12 LEU 12 2HD1 LEU 12 -1.327 -3.271 4.975 89 HD13 LEU 12 3HD1 LEU 12 -1.139 -4.262 3.509 90 HD21 LEU 12 3HD2 LEU 12 -2.819 -1.275 4.954 91 HD22 LEU 12 1HD2 LEU 12 -4.170 -2.290 4.396 92 HD23 LEU 12 2HD2 LEU 12 -3.705 -0.842 3.472 93 H ALA 13 HN ALA 13 -1.445 -2.485 -0.208 94 HA ALA 13 HA ALA 13 -2.736 -4.986 0.038 95 HB1 ALA 13 HB1 ALA 13 -3.534 -4.567 -2.254 96 HB2 ALA 13 HB2 ALA 13 -2.424 -3.180 -2.363 97 HB3 ALA 13 HB3 ALA 13 -3.784 -3.143 -1.216 98 H ASN 14 HN ASN 14 0.034 -3.699 -1.343 99 HA ASN 14 HA ASN 14 0.755 -5.666 -3.144 100 HB2 ASN 14 HB2 ASN 14 1.893 -3.490 -3.019 101 HB3 ASN 14 HB1 ASN 14 2.601 -3.957 -1.475 102 HD21 ASN 14 1HD2 ASN 14 3.610 -3.565 -4.497 103 HD22 ASN 14 2HD2 ASN 14 4.671 -4.889 -4.668 104 H PHE 15 HN PHE 15 0.999 -5.516 0.311 105 HA PHE 15 HA PHE 15 2.570 -7.994 0.428 106 HB2 PHE 15 HB2 PHE 15 3.362 -7.133 2.357 107 HB3 PHE 15 HB1 PHE 15 2.459 -5.663 2.005 108 HD1 PHE 15 HD1 PHE 15 2.080 -9.056 3.548 109 HD2 PHE 15 HD2 PHE 15 0.688 -4.995 3.398 110 HE1 PHE 15 HE1 PHE 15 0.588 -9.493 5.474 111 HE2 PHE 15 HE2 PHE 15 -0.801 -5.441 5.334 112 HZ PHE 15 HZ PHE 15 -0.850 -7.688 6.371 113 H LEU 16 HN LEU 16 -0.512 -6.931 0.177 114 HA LEU 16 HA LEU 16 -1.752 -9.057 1.760 115 HB2 LEU 16 HB2 LEU 16 -2.271 -6.415 1.545 116 HB3 LEU 16 HB1 LEU 16 -3.343 -7.046 0.302 117 HG LEU 16 HG LEU 16 -3.988 -8.764 2.216 118 HD11 LEU 16 1HD1 LEU 16 -3.891 -7.658 4.433 119 HD12 LEU 16 2HD1 LEU 16 -3.012 -6.291 3.709 120 HD13 LEU 16 3HD1 LEU 16 -2.255 -7.900 3.777 121 HD21 LEU 16 3HD2 LEU 16 -4.886 -5.850 2.160 122 HD22 LEU 16 1HD2 LEU 16 -5.811 -7.204 2.851 123 HD23 LEU 16 2HD2 LEU 16 -5.503 -7.139 1.099 124 H VAL 17 HN VAL 17 -1.109 -7.962 -1.473 125 HA VAL 17 HA VAL 17 -3.120 -9.482 -2.776 126 HB VAL 17 HB VAL 17 -2.059 -7.547 -3.851 127 HG11 VAL 17 1HG1 VAL 17 0.260 -7.745 -4.691 128 HG12 VAL 17 2HG1 VAL 17 0.402 -9.335 -3.905 129 HG13 VAL 17 3HG1 VAL 17 0.206 -7.868 -2.916 130 HG21 VAL 17 3HG2 VAL 17 -1.503 -10.182 -5.273 131 HG22 VAL 17 1HG2 VAL 17 -1.648 -8.593 -6.060 132 HG23 VAL 17 2HG2 VAL 17 -3.061 -9.322 -5.260 133 H HIS 18 HN HIS 18 0.311 -10.029 -2.087 134 HA HIS 18 HA HIS 18 0.470 -12.544 -3.419 135 HB2 HIS 18 HB2 HIS 18 2.170 -11.116 -1.391 136 HB3 HIS 18 HB1 HIS 18 2.523 -12.784 -1.846 137 HD2 HIS 18 HD2 HIS 18 3.359 -9.314 -3.106 138 HE1 HIS 18 HE1 HIS 18 3.766 -11.841 -6.464 139 HE2 HIS 18 HE2 HIS 18 4.254 -9.522 -5.551 140 H SER 19 HN SER 19 -0.795 -11.531 -0.388 141 HA SER 19 HA SER 19 -1.182 -14.358 0.384 142 HB2 SER 19 HB2 SER 19 0.480 -13.492 1.889 143 HB3 SER 19 HB1 SER 19 -0.449 -12.021 2.157 144 HG SER 19 HG SER 19 -1.541 -14.567 2.692 145 HN1 NH2 20 H1 NH2 20 -4.501 -12.836 -0.062 146 HN2 NH2 20 H2 NH2 20 -3.217 -13.349 -1.047 Start of MODEL 7 1 H1 LYS 1 HT1 LYS 1 5.808 10.024 -0.321 2 H2 LYS 1 HT2 LYS 1 4.646 8.786 -0.369 3 H3 LYS 1 HT3 LYS 1 5.129 9.446 1.120 4 HA LYS 1 HA LYS 1 3.822 11.248 0.932 5 HB2 LYS 1 HB2 LYS 1 4.482 11.031 -2.007 6 HB3 LYS 1 HB1 LYS 1 3.257 12.155 -1.416 7 HG2 LYS 1 HG2 LYS 1 4.801 13.551 -0.500 8 HG3 LYS 1 HG1 LYS 1 5.790 12.217 0.093 9 HD2 LYS 1 HD2 LYS 1 6.976 12.026 -1.896 10 HD3 LYS 1 HD1 LYS 1 5.674 12.727 -2.858 11 HE2 LYS 1 HE2 LYS 1 7.821 14.157 -2.352 12 HE3 LYS 1 HE1 LYS 1 6.231 14.915 -2.263 13 HZ1 LYS 1 HZ1 LYS 1 7.832 13.855 0.001 14 HZ2 LYS 1 HZ2 LYS 1 6.227 14.397 0.140 15 HZ3 LYS 1 HZ3 LYS 1 7.455 15.480 -0.311 16 H CYS 2 HN CYS 2 2.844 9.881 -2.168 17 HA CYS 2 HA CYS 2 0.153 9.683 -1.670 18 HB2 CYS 2 HB2 CYS 2 1.350 9.257 -3.863 19 HB3 CYS 2 HB1 CYS 2 1.683 7.629 -3.275 20 H ASN 3 HN ASN 3 2.612 7.177 -1.085 21 HA ASN 3 HA ASN 3 1.013 5.116 -0.150 22 HB2 ASN 3 HB2 ASN 3 2.989 4.405 1.166 23 HB3 ASN 3 HB1 ASN 3 3.409 4.844 -0.487 24 HD21 ASN 3 1HD2 ASN 3 4.844 6.612 -0.798 25 HD22 ASN 3 2HD2 ASN 3 5.501 7.516 0.489 26 H THR 4 HN THR 4 2.035 8.046 1.487 27 HA THR 4 HA THR 4 1.186 7.233 4.088 28 HB THR 4 HB THR 4 1.410 10.093 3.192 29 HG1 THR 4 HG1 THR 4 3.513 9.893 3.054 30 HG21 THR 4 3HG2 THR 4 0.651 9.619 5.496 31 HG22 THR 4 1HG2 THR 4 2.265 10.367 5.494 32 HG23 THR 4 2HG2 THR 4 2.097 8.616 5.760 33 H ALA 5 HN ALA 5 -0.380 9.021 1.442 34 HA ALA 5 HA ALA 5 -2.759 9.353 3.132 35 HB1 ALA 5 HB1 ALA 5 -3.552 10.880 1.363 36 HB2 ALA 5 HB2 ALA 5 -2.090 10.515 0.416 37 HB3 ALA 5 HB3 ALA 5 -1.950 11.346 1.983 38 H THR 6 HN THR 6 -2.454 8.699 -0.381 39 HA THR 6 HA THR 6 -4.822 6.980 -0.143 40 HB THR 6 HB THR 6 -4.676 7.110 -2.715 41 HG1 THR 6 HG1 THR 6 -2.454 8.343 -2.035 42 HG21 THR 6 3HG2 THR 6 -6.329 8.326 -1.338 43 HG22 THR 6 1HG2 THR 6 -5.766 9.328 -2.696 44 HG23 THR 6 2HG2 THR 6 -5.137 9.616 -1.056 45 H CYS 7 HN CYS 7 -1.779 6.836 -2.014 46 HA CYS 7 HA CYS 7 -1.961 4.205 -2.808 47 HB2 CYS 7 HB2 CYS 7 0.525 5.778 -2.122 48 HB3 CYS 7 HB1 CYS 7 0.519 4.250 -3.000 49 H ALA 8 HN ALA 8 -1.772 5.293 0.341 50 HA ALA 8 HA ALA 8 -0.139 3.482 1.673 51 HB1 ALA 8 HB1 ALA 8 -1.577 3.875 3.642 52 HB2 ALA 8 HB2 ALA 8 -2.799 4.624 2.586 53 HB3 ALA 8 HB3 ALA 8 -1.205 5.390 2.786 54 H THR 9 HN THR 9 -3.180 2.908 0.097 55 HA THR 9 HA THR 9 -3.591 0.363 1.468 56 HB THR 9 HB THR 9 -5.182 1.978 -0.501 57 HG1 THR 9 HG1 THR 9 -5.936 0.721 1.913 58 HG21 THR 9 3HG2 THR 9 -5.223 -0.355 -1.314 59 HG22 THR 9 1HG2 THR 9 -6.799 0.114 -0.634 60 HG23 THR 9 2HG2 THR 9 -5.691 -0.907 0.312 61 H GLN 10 HN GLN 10 -2.250 1.713 -1.284 62 HA GLN 10 HA GLN 10 -2.330 -0.485 -3.083 63 HB2 GLN 10 HB2 GLN 10 -1.899 2.110 -3.387 64 HB3 GLN 10 HB1 GLN 10 -0.221 1.617 -3.207 65 HG2 GLN 10 HG2 GLN 10 -2.102 0.237 -5.124 66 HG3 GLN 10 HG1 GLN 10 -1.183 1.664 -5.581 67 HE21 GLN 10 1HE2 GLN 10 1.316 1.353 -4.699 68 HE22 GLN 10 2HE2 GLN 10 2.003 -0.134 -5.180 69 H ARG 11 HN ARG 11 0.222 0.916 -1.048 70 HA ARG 11 HA ARG 11 2.102 -1.176 -1.604 71 HB2 ARG 11 HB2 ARG 11 2.002 0.947 0.558 72 HB3 ARG 11 HB1 ARG 11 3.351 -0.168 0.336 73 HG2 ARG 11 HG2 ARG 11 3.278 0.681 -2.151 74 HG3 ARG 11 HG1 ARG 11 2.424 2.057 -1.456 75 HD2 ARG 11 HD2 ARG 11 4.893 2.414 -1.587 76 HD3 ARG 11 HD1 ARG 11 4.270 2.507 0.058 77 HE ARG 11 HE ARG 11 5.534 0.631 0.570 78 HH11 ARG 11 1HH2 ARG 11 5.122 0.943 -2.851 79 HH12 ARG 11 2HH2 ARG 11 6.194 -0.362 -3.238 80 HH21 ARG 11 1HH1 ARG 11 6.940 -1.079 0.074 81 HH22 ARG 11 2HH1 ARG 11 7.225 -1.507 -1.580 82 H LEU 12 HN LEU 12 -0.448 -0.597 0.657 83 HA LEU 12 HA LEU 12 0.289 -2.555 2.568 84 HB2 LEU 12 HB2 LEU 12 -1.274 -1.313 3.609 85 HB3 LEU 12 HB1 LEU 12 -1.947 -0.765 2.085 86 HG LEU 12 HG LEU 12 -3.168 -2.918 1.864 87 HD11 LEU 12 1HD1 LEU 12 -3.245 -4.441 3.806 88 HD12 LEU 12 2HD1 LEU 12 -2.056 -3.419 4.648 89 HD13 LEU 12 3HD1 LEU 12 -1.588 -4.298 3.174 90 HD21 LEU 12 3HD2 LEU 12 -3.612 -1.477 4.504 91 HD22 LEU 12 1HD2 LEU 12 -4.807 -2.494 3.666 92 HD23 LEU 12 2HD2 LEU 12 -4.260 -0.970 2.926 93 H ALA 13 HN ALA 13 -1.498 -2.553 -0.404 94 HA ALA 13 HA ALA 13 -2.537 -5.179 -0.167 95 HB1 ALA 13 HB1 ALA 13 -3.192 -4.903 -2.526 96 HB2 ALA 13 HB2 ALA 13 -2.246 -3.397 -2.592 97 HB3 ALA 13 HB3 ALA 13 -3.687 -3.499 -1.552 98 H ASN 14 HN ASN 14 0.183 -3.620 -1.368 99 HA ASN 14 HA ASN 14 1.237 -5.518 -3.065 100 HB2 ASN 14 HB2 ASN 14 2.147 -3.238 -2.825 101 HB3 ASN 14 HB1 ASN 14 2.792 -3.679 -1.247 102 HD21 ASN 14 1HD2 ASN 14 2.900 -6.348 -3.362 103 HD22 ASN 14 2HD2 ASN 14 4.531 -6.200 -3.840 104 H PHE 15 HN PHE 15 1.012 -5.483 0.378 105 HA PHE 15 HA PHE 15 2.926 -7.691 0.667 106 HB2 PHE 15 HB2 PHE 15 3.227 -6.882 2.760 107 HB3 PHE 15 HB1 PHE 15 2.303 -5.480 2.232 108 HD1 PHE 15 HD1 PHE 15 1.688 -8.985 3.483 109 HD2 PHE 15 HD2 PHE 15 0.414 -4.884 3.477 110 HE1 PHE 15 HE1 PHE 15 -0.102 -9.539 5.092 111 HE2 PHE 15 HE2 PHE 15 -1.378 -5.450 5.100 112 HZ PHE 15 HZ PHE 15 -1.635 -7.773 5.903 113 H LEU 16 HN LEU 16 -0.377 -6.844 0.719 114 HA LEU 16 HA LEU 16 -1.262 -9.413 1.748 115 HB2 LEU 16 HB2 LEU 16 -2.333 -7.664 2.803 116 HB3 LEU 16 HB1 LEU 16 -2.344 -6.666 1.371 117 HG LEU 16 HG LEU 16 -3.966 -9.194 1.482 118 HD11 LEU 16 1HD1 LEU 16 -5.867 -7.792 2.236 119 HD12 LEU 16 2HD1 LEU 16 -4.772 -6.397 2.379 120 HD13 LEU 16 3HD1 LEU 16 -4.563 -7.806 3.447 121 HD21 LEU 16 3HD2 LEU 16 -4.216 -6.558 -0.034 122 HD22 LEU 16 1HD2 LEU 16 -5.289 -7.964 -0.222 123 HD23 LEU 16 2HD2 LEU 16 -3.582 -8.077 -0.710 124 H VAL 17 HN VAL 17 -0.563 -8.016 -1.208 125 HA VAL 17 HA VAL 17 -2.759 -9.051 -2.713 126 HB VAL 17 HB VAL 17 -1.495 -7.110 -3.518 127 HG11 VAL 17 1HG1 VAL 17 0.804 -7.419 -4.376 128 HG12 VAL 17 2HG1 VAL 17 0.778 -9.109 -3.820 129 HG13 VAL 17 3HG1 VAL 17 0.717 -7.782 -2.636 130 HG21 VAL 17 3HG2 VAL 17 -1.185 -9.567 -5.288 131 HG22 VAL 17 1HG2 VAL 17 -1.158 -7.878 -5.847 132 HG23 VAL 17 2HG2 VAL 17 -2.649 -8.563 -5.157 133 H HIS 18 HN HIS 18 0.347 -10.220 -1.685 134 HA HIS 18 HA HIS 18 0.330 -12.493 -3.499 135 HB2 HIS 18 HB2 HIS 18 2.162 -11.733 -1.210 136 HB3 HIS 18 HB1 HIS 18 2.397 -13.135 -2.255 137 HD2 HIS 18 HD2 HIS 18 2.773 -9.231 -2.421 138 HE1 HIS 18 HE1 HIS 18 4.102 -10.830 -6.096 139 HE2 HIS 18 HE2 HIS 18 3.956 -8.719 -4.692 140 H SER 19 HN SER 19 -0.469 -11.763 -0.165 141 HA SER 19 HA SER 19 -1.320 -14.576 0.197 142 HB2 SER 19 HB2 SER 19 -0.277 -14.653 2.189 143 HB3 SER 19 HB1 SER 19 0.548 -13.173 1.710 144 HG SER 19 HG SER 19 -0.623 -12.114 3.092 145 HN1 NH2 20 H1 NH2 20 -4.588 -13.473 0.796 146 HN2 NH2 20 H2 NH2 20 -3.558 -14.654 0.143 Start of MODEL 8 1 H1 LYS 1 HT1 LYS 1 5.120 12.278 -1.627 2 H2 LYS 1 HT2 LYS 1 3.439 12.127 -1.827 3 H3 LYS 1 HT3 LYS 1 4.500 11.310 -2.873 4 HA LYS 1 HA LYS 1 4.778 9.604 -1.487 5 HB2 LYS 1 HB2 LYS 1 4.573 11.348 0.959 6 HB3 LYS 1 HB1 LYS 1 5.497 9.863 0.733 7 HG2 LYS 1 HG2 LYS 1 7.264 11.257 0.415 8 HG3 LYS 1 HG1 LYS 1 6.581 11.479 -1.198 9 HD2 LYS 1 HD2 LYS 1 5.152 13.347 -0.145 10 HD3 LYS 1 HD1 LYS 1 6.252 13.247 1.229 11 HE2 LYS 1 HE2 LYS 1 7.542 13.412 -1.440 12 HE3 LYS 1 HE1 LYS 1 6.692 14.861 -0.906 13 HZ1 LYS 1 HZ1 LYS 1 8.669 15.223 0.097 14 HZ2 LYS 1 HZ2 LYS 1 9.059 13.573 0.206 15 HZ3 LYS 1 HZ3 LYS 1 7.973 14.266 1.313 16 H CYS 2 HN CYS 2 2.497 9.527 -2.442 17 HA CYS 2 HA CYS 2 0.252 10.158 -0.832 18 HB2 CYS 2 HB2 CYS 2 -0.854 8.354 -2.364 19 HB3 CYS 2 HB1 CYS 2 -0.308 9.876 -3.066 20 H ASN 3 HN ASN 3 2.517 7.555 -0.738 21 HA ASN 3 HA ASN 3 1.154 5.402 0.258 22 HB2 ASN 3 HB2 ASN 3 3.760 5.955 0.046 23 HB3 ASN 3 HB1 ASN 3 3.579 6.208 1.783 24 HD21 ASN 3 1HD2 ASN 3 1.812 3.851 -0.270 25 HD22 ASN 3 2HD2 ASN 3 2.391 2.474 0.553 26 H THR 4 HN THR 4 1.671 8.479 1.784 27 HA THR 4 HA THR 4 0.941 7.668 4.425 28 HB THR 4 HB THR 4 0.427 10.469 3.668 29 HG1 THR 4 HG1 THR 4 3.072 10.135 3.803 30 HG21 THR 4 3HG2 THR 4 0.567 9.669 6.001 31 HG22 THR 4 1HG2 THR 4 1.855 10.845 5.650 32 HG23 THR 4 2HG2 THR 4 2.229 9.106 5.703 33 H ALA 5 HN ALA 5 -0.850 9.120 1.696 34 HA ALA 5 HA ALA 5 -3.315 8.929 3.282 35 HB1 ALA 5 HB1 ALA 5 -4.319 10.330 1.516 36 HB2 ALA 5 HB2 ALA 5 -2.776 10.293 0.631 37 HB3 ALA 5 HB3 ALA 5 -2.870 11.081 2.224 38 H THR 6 HN THR 6 -2.739 8.452 -0.232 39 HA THR 6 HA THR 6 -4.744 6.313 -0.141 40 HB THR 6 HB THR 6 -3.662 8.086 -2.286 41 HG1 THR 6 HG1 THR 6 -6.299 7.208 -1.912 42 HG21 THR 6 3HG2 THR 6 -3.445 5.800 -3.201 43 HG22 THR 6 1HG2 THR 6 -4.770 6.685 -3.994 44 HG23 THR 6 2HG2 THR 6 -5.134 5.466 -2.750 45 H CYS 7 HN CYS 7 -1.633 6.763 -1.878 46 HA CYS 7 HA CYS 7 -1.296 4.189 -2.755 47 HB2 CYS 7 HB2 CYS 7 0.844 6.055 -1.739 48 HB3 CYS 7 HB1 CYS 7 1.160 4.592 -2.661 49 H ALA 8 HN ALA 8 -1.573 5.134 0.435 50 HA ALA 8 HA ALA 8 0.179 3.386 1.783 51 HB1 ALA 8 HB1 ALA 8 -1.315 3.702 3.723 52 HB2 ALA 8 HB2 ALA 8 -2.531 4.443 2.655 53 HB3 ALA 8 HB3 ALA 8 -0.963 5.246 2.912 54 H THR 9 HN THR 9 -2.789 2.806 0.107 55 HA THR 9 HA THR 9 -3.246 0.224 1.376 56 HB THR 9 HB THR 9 -5.253 0.145 -0.052 57 HG1 THR 9 HG1 THR 9 -3.853 2.032 -1.364 58 HG21 THR 9 3HG2 THR 9 -5.366 1.291 2.132 59 HG22 THR 9 1HG2 THR 9 -6.429 2.076 0.940 60 HG23 THR 9 2HG2 THR 9 -4.862 2.811 1.355 61 H GLN 10 HN GLN 10 -1.755 1.641 -1.251 62 HA GLN 10 HA GLN 10 -1.836 -0.447 -3.162 63 HB2 GLN 10 HB2 GLN 10 -1.294 2.108 -3.352 64 HB3 GLN 10 HB1 GLN 10 0.353 1.589 -3.020 65 HG2 GLN 10 HG2 GLN 10 -1.264 0.198 -5.133 66 HG3 GLN 10 HG1 GLN 10 -0.489 1.736 -5.486 67 HE21 GLN 10 1HE2 GLN 10 1.895 1.380 -3.898 68 HE22 GLN 10 2HE2 GLN 10 2.810 0.127 -4.606 69 H ARG 11 HN ARG 11 0.716 0.688 -0.953 70 HA ARG 11 HA ARG 11 2.427 -1.551 -1.562 71 HB2 ARG 11 HB2 ARG 11 3.403 0.588 -0.849 72 HB3 ARG 11 HB1 ARG 11 2.549 0.477 0.690 73 HG2 ARG 11 HG2 ARG 11 3.840 -1.365 1.412 74 HG3 ARG 11 HG1 ARG 11 4.401 -1.723 -0.220 75 HD2 ARG 11 HD2 ARG 11 5.189 0.624 1.520 76 HD3 ARG 11 HD1 ARG 11 6.229 -0.672 0.937 77 HE ARG 11 HE ARG 11 5.147 1.539 -0.685 78 HH11 ARG 11 1HH2 ARG 11 7.153 -1.266 -0.318 79 HH12 ARG 11 2HH2 ARG 11 8.032 -0.993 -1.785 80 HH21 ARG 11 1HH1 ARG 11 6.297 1.895 -2.604 81 HH22 ARG 11 2HH1 ARG 11 7.551 0.795 -3.077 82 H LEU 12 HN LEU 12 -0.011 -0.711 0.755 83 HA LEU 12 HA LEU 12 0.513 -2.789 2.607 84 HB2 LEU 12 HB2 LEU 12 -0.778 -1.203 3.615 85 HB3 LEU 12 HB1 LEU 12 -1.633 -0.835 2.130 86 HG LEU 12 HG LEU 12 -2.938 -2.900 2.332 87 HD11 LEU 12 1HD1 LEU 12 -2.740 -4.276 4.375 88 HD12 LEU 12 2HD1 LEU 12 -1.398 -3.248 4.931 89 HD13 LEU 12 3HD1 LEU 12 -1.206 -4.250 3.473 90 HD21 LEU 12 3HD2 LEU 12 -2.901 -1.253 4.890 91 HD22 LEU 12 1HD2 LEU 12 -4.246 -2.279 4.338 92 HD23 LEU 12 2HD2 LEU 12 -3.785 -0.837 3.403 93 H ALA 13 HN ALA 13 -1.471 -2.472 -0.247 94 HA ALA 13 HA ALA 13 -2.795 -4.955 -0.034 95 HB1 ALA 13 HB1 ALA 13 -3.544 -4.520 -2.339 96 HB2 ALA 13 HB2 ALA 13 -2.416 -3.146 -2.423 97 HB3 ALA 13 HB3 ALA 13 -3.796 -3.097 -1.301 98 H ASN 14 HN ASN 14 0.024 -3.715 -1.354 99 HA ASN 14 HA ASN 14 0.732 -5.694 -3.147 100 HB2 ASN 14 HB2 ASN 14 1.927 -3.546 -2.980 101 HB3 ASN 14 HB1 ASN 14 2.588 -4.047 -1.425 102 HD21 ASN 14 1HD2 ASN 14 4.764 -3.809 -2.513 103 HD22 ASN 14 2HD2 ASN 14 5.334 -5.089 -3.488 104 H PHE 15 HN PHE 15 0.933 -5.537 0.314 105 HA PHE 15 HA PHE 15 2.400 -8.075 0.466 106 HB2 PHE 15 HB2 PHE 15 3.226 -7.222 2.381 107 HB3 PHE 15 HB1 PHE 15 2.371 -5.724 2.023 108 HD1 PHE 15 HD1 PHE 15 1.891 -9.096 3.578 109 HD2 PHE 15 HD2 PHE 15 0.617 -4.999 3.414 110 HE1 PHE 15 HE1 PHE 15 0.389 -9.481 5.510 111 HE2 PHE 15 HE2 PHE 15 -0.882 -5.391 5.355 112 HZ PHE 15 HZ PHE 15 -0.994 -7.633 6.402 113 H LEU 16 HN LEU 16 -0.649 -6.876 0.237 114 HA LEU 16 HA LEU 16 -1.953 -8.978 1.808 115 HB2 LEU 16 HB2 LEU 16 -2.388 -6.292 1.567 116 HB3 LEU 16 HB1 LEU 16 -3.537 -6.938 0.411 117 HG LEU 16 HG LEU 16 -4.288 -8.513 2.292 118 HD11 LEU 16 1HD1 LEU 16 -3.742 -7.737 4.581 119 HD12 LEU 16 2HD1 LEU 16 -2.692 -6.474 3.897 120 HD13 LEU 16 3HD1 LEU 16 -2.265 -8.190 3.697 121 HD21 LEU 16 3HD2 LEU 16 -4.612 -5.504 2.670 122 HD22 LEU 16 1HD2 LEU 16 -5.694 -6.753 3.333 123 HD23 LEU 16 2HD2 LEU 16 -5.584 -6.515 1.572 124 H VAL 17 HN VAL 17 -1.176 -7.932 -1.368 125 HA VAL 17 HA VAL 17 -3.245 -9.432 -2.689 126 HB VAL 17 HB VAL 17 -2.145 -7.277 -3.532 127 HG11 VAL 17 1HG1 VAL 17 -0.099 -7.613 -4.881 128 HG12 VAL 17 2HG1 VAL 17 -0.035 -9.311 -4.350 129 HG13 VAL 17 3HG1 VAL 17 0.190 -7.999 -3.168 130 HG21 VAL 17 3HG2 VAL 17 -2.292 -9.710 -5.358 131 HG22 VAL 17 1HG2 VAL 17 -2.350 -8.012 -5.889 132 HG23 VAL 17 2HG2 VAL 17 -3.666 -8.679 -4.894 133 H HIS 18 HN HIS 18 0.137 -9.852 -1.866 134 HA HIS 18 HA HIS 18 0.600 -12.143 -3.501 135 HB2 HIS 18 HB2 HIS 18 2.024 -10.684 -1.365 136 HB3 HIS 18 HB1 HIS 18 2.412 -12.400 -1.494 137 HD2 HIS 18 HD2 HIS 18 2.894 -9.102 -3.548 138 HE1 HIS 18 HE1 HIS 18 4.780 -12.232 -5.662 139 HE2 HIS 18 HE2 HIS 18 4.449 -9.717 -5.553 140 H SER 19 HN SER 19 -0.041 -11.759 -0.014 141 HA SER 19 HA SER 19 -0.443 -14.630 0.280 142 HB2 SER 19 HB2 SER 19 -0.933 -13.933 2.689 143 HB3 SER 19 HB1 SER 19 0.700 -13.633 2.101 144 HG SER 19 HG SER 19 -0.281 -11.826 3.192 145 HN1 NH2 20 H2 NH2 20 -3.896 -13.701 -0.711 146 HN2 NH2 20 H1 NH2 20 -2.384 -13.769 -1.480 Start of MODEL 9 1 H1 LYS 1 HT1 LYS 1 4.069 10.046 0.074 2 H2 LYS 1 HT2 LYS 1 4.823 11.418 0.733 3 H3 LYS 1 HT3 LYS 1 4.552 11.314 -0.942 4 HA LYS 1 HA LYS 1 2.741 12.066 1.193 5 HB2 LYS 1 HB2 LYS 1 1.694 13.076 -1.039 6 HB3 LYS 1 HB1 LYS 1 3.113 13.805 -0.287 7 HG2 LYS 1 HG2 LYS 1 3.497 11.596 -2.279 8 HG3 LYS 1 HG1 LYS 1 3.139 13.224 -2.860 9 HD2 LYS 1 HD2 LYS 1 5.130 14.097 -2.070 10 HD3 LYS 1 HD1 LYS 1 5.254 12.914 -0.769 11 HE2 LYS 1 HE2 LYS 1 5.432 11.985 -3.618 12 HE3 LYS 1 HE1 LYS 1 6.842 12.722 -2.858 13 HZ1 LYS 1 HZ1 LYS 1 7.235 10.808 -1.849 14 HZ2 LYS 1 HZ2 LYS 1 5.844 10.118 -2.537 15 HZ3 LYS 1 HZ3 LYS 1 5.748 10.917 -1.041 16 H CYS 2 HN CYS 2 2.656 10.187 -1.835 17 HA CYS 2 HA CYS 2 -0.079 9.505 -1.727 18 HB2 CYS 2 HB2 CYS 2 1.635 9.253 -3.663 19 HB3 CYS 2 HB1 CYS 2 2.000 7.694 -2.922 20 H ASN 3 HN ASN 3 2.747 7.457 -0.943 21 HA ASN 3 HA ASN 3 1.474 5.258 0.092 22 HB2 ASN 3 HB2 ASN 3 3.880 6.411 1.482 23 HB3 ASN 3 HB1 ASN 3 3.480 4.719 1.186 24 HD21 ASN 3 1HD2 ASN 3 2.921 4.668 -1.532 25 HD22 ASN 3 2HD2 ASN 3 4.291 5.167 -2.421 26 H THR 4 HN THR 4 2.051 8.354 1.656 27 HA THR 4 HA THR 4 1.135 7.548 4.235 28 HB THR 4 HB THR 4 1.449 9.771 4.867 29 HG1 THR 4 HG1 THR 4 1.441 10.826 2.307 30 HG21 THR 4 3HG2 THR 4 3.543 8.778 4.008 31 HG22 THR 4 1HG2 THR 4 3.497 10.533 3.713 32 HG23 THR 4 2HG2 THR 4 3.163 9.399 2.384 33 H ALA 5 HN ALA 5 -0.439 9.045 1.420 34 HA ALA 5 HA ALA 5 -2.943 9.187 2.950 35 HB1 ALA 5 HB1 ALA 5 -3.780 10.542 1.067 36 HB2 ALA 5 HB2 ALA 5 -2.231 10.298 0.224 37 HB3 ALA 5 HB3 ALA 5 -2.278 11.206 1.754 38 H THR 6 HN THR 6 -2.360 8.434 -0.509 39 HA THR 6 HA THR 6 -4.527 6.461 -0.316 40 HB THR 6 HB THR 6 -3.172 7.621 -2.753 41 HG1 THR 6 HG1 THR 6 -5.631 8.385 -2.605 42 HG21 THR 6 3HG2 THR 6 -4.166 5.392 -3.140 43 HG22 THR 6 1HG2 THR 6 -5.107 6.663 -3.957 44 HG23 THR 6 2HG2 THR 6 -5.698 5.959 -2.433 45 H CYS 7 HN CYS 7 -1.399 6.612 -2.045 46 HA CYS 7 HA CYS 7 -1.214 3.982 -2.779 47 HB2 CYS 7 HB2 CYS 7 0.996 5.850 -1.931 48 HB3 CYS 7 HB1 CYS 7 1.280 4.286 -2.686 49 H ALA 8 HN ALA 8 -1.451 5.076 0.354 50 HA ALA 8 HA ALA 8 0.249 3.339 1.778 51 HB1 ALA 8 HB1 ALA 8 -1.248 3.766 3.696 52 HB2 ALA 8 HB2 ALA 8 -2.440 4.491 2.590 53 HB3 ALA 8 HB3 ALA 8 -0.856 5.268 2.825 54 H THR 9 HN THR 9 -2.738 2.770 0.111 55 HA THR 9 HA THR 9 -3.214 0.222 1.456 56 HB THR 9 HB THR 9 -4.902 0.779 -0.840 57 HG1 THR 9 HG1 THR 9 -4.718 2.894 -0.476 58 HG21 THR 9 3HG2 THR 9 -5.444 -0.797 0.985 59 HG22 THR 9 1HG2 THR 9 -6.673 0.484 0.857 60 HG23 THR 9 2HG2 THR 9 -5.444 0.554 2.143 61 H GLN 10 HN GLN 10 -1.794 1.568 -1.258 62 HA GLN 10 HA GLN 10 -1.921 -0.593 -3.095 63 HB2 GLN 10 HB2 GLN 10 -1.535 1.464 -4.088 64 HB3 GLN 10 HB1 GLN 10 -0.419 1.974 -2.834 65 HG2 GLN 10 HG2 GLN 10 0.800 1.547 -4.862 66 HG3 GLN 10 HG1 GLN 10 1.247 0.335 -3.675 67 HE21 GLN 10 1HE2 GLN 10 0.805 0.484 -6.860 68 HE22 GLN 10 2HE2 GLN 10 0.029 -1.007 -7.159 69 H ARG 11 HN ARG 11 0.659 0.665 -0.995 70 HA ARG 11 HA ARG 11 2.440 -1.513 -1.537 71 HB2 ARG 11 HB2 ARG 11 3.322 0.631 -0.758 72 HB3 ARG 11 HB1 ARG 11 2.383 0.501 0.730 73 HG2 ARG 11 HG2 ARG 11 3.677 -1.317 1.524 74 HG3 ARG 11 HG1 ARG 11 4.361 -1.633 -0.070 75 HD2 ARG 11 HD2 ARG 11 5.756 0.271 0.020 76 HD3 ARG 11 HD1 ARG 11 4.835 0.990 1.338 77 HE ARG 11 HE ARG 11 5.911 -1.476 2.206 78 HH11 ARG 11 1HH2 ARG 11 6.838 1.730 1.293 79 HH12 ARG 11 2HH2 ARG 11 8.252 1.755 2.295 80 HH21 ARG 11 1HH1 ARG 11 7.759 -1.450 3.522 81 HH22 ARG 11 2HH1 ARG 11 8.773 -0.046 3.558 82 H LEU 12 HN LEU 12 -0.022 -0.751 0.808 83 HA LEU 12 HA LEU 12 0.496 -2.901 2.570 84 HB2 LEU 12 HB2 LEU 12 -0.769 -1.362 3.667 85 HB3 LEU 12 HB1 LEU 12 -1.613 -0.884 2.205 86 HG LEU 12 HG LEU 12 -2.960 -2.946 2.292 87 HD11 LEU 12 1HD1 LEU 12 -2.810 -4.406 4.278 88 HD12 LEU 12 2HD1 LEU 12 -1.455 -3.427 4.888 89 HD13 LEU 12 3HD1 LEU 12 -1.267 -4.372 3.392 90 HD21 LEU 12 3HD2 LEU 12 -2.917 -1.410 4.917 91 HD22 LEU 12 1HD2 LEU 12 -4.277 -2.383 4.308 92 HD23 LEU 12 2HD2 LEU 12 -3.777 -0.912 3.440 93 H ALA 13 HN ALA 13 -1.545 -2.467 -0.236 94 HA ALA 13 HA ALA 13 -2.863 -4.960 -0.071 95 HB1 ALA 13 HB1 ALA 13 -3.674 -4.446 -2.338 96 HB2 ALA 13 HB2 ALA 13 -2.550 -3.069 -2.407 97 HB3 ALA 13 HB3 ALA 13 -3.899 -3.060 -1.246 98 H ASN 14 HN ASN 14 -0.093 -3.654 -1.435 99 HA ASN 14 HA ASN 14 0.585 -5.580 -3.301 100 HB2 ASN 14 HB2 ASN 14 1.734 -3.406 -3.121 101 HB3 ASN 14 HB1 ASN 14 2.477 -3.940 -1.615 102 HD21 ASN 14 1HD2 ASN 14 2.715 -4.068 -5.079 103 HD22 ASN 14 2HD2 ASN 14 4.055 -5.122 -5.150 104 H PHE 15 HN PHE 15 0.881 -5.506 0.154 105 HA PHE 15 HA PHE 15 2.441 -7.992 0.202 106 HB2 PHE 15 HB2 PHE 15 3.246 -7.181 2.148 107 HB3 PHE 15 HB1 PHE 15 2.339 -5.702 1.842 108 HD1 PHE 15 HD1 PHE 15 1.966 -9.140 3.286 109 HD2 PHE 15 HD2 PHE 15 0.581 -5.076 3.272 110 HE1 PHE 15 HE1 PHE 15 0.483 -9.635 5.205 111 HE2 PHE 15 HE2 PHE 15 -0.901 -5.580 5.202 112 HZ PHE 15 HZ PHE 15 -0.946 -7.858 6.167 113 H LEU 16 HN LEU 16 -0.637 -6.896 0.018 114 HA LEU 16 HA LEU 16 -1.874 -9.080 1.528 115 HB2 LEU 16 HB2 LEU 16 -2.388 -6.417 1.395 116 HB3 LEU 16 HB1 LEU 16 -3.499 -7.027 0.180 117 HG LEU 16 HG LEU 16 -4.083 -8.782 2.071 118 HD11 LEU 16 1HD1 LEU 16 -3.872 -7.756 4.318 119 HD12 LEU 16 2HD1 LEU 16 -3.010 -6.374 3.601 120 HD13 LEU 16 3HD1 LEU 16 -2.271 -7.993 3.579 121 HD21 LEU 16 3HD2 LEU 16 -4.948 -5.860 2.157 122 HD22 LEU 16 1HD2 LEU 16 -5.856 -7.228 2.841 123 HD23 LEU 16 2HD2 LEU 16 -5.628 -7.103 1.081 124 H VAL 17 HN VAL 17 -1.174 -7.911 -1.644 125 HA VAL 17 HA VAL 17 -3.215 -9.236 -3.074 126 HB VAL 17 HB VAL 17 -1.589 -7.378 -3.863 127 HG11 VAL 17 1HG1 VAL 17 0.385 -8.243 -5.078 128 HG12 VAL 17 2HG1 VAL 17 0.011 -9.886 -4.506 129 HG13 VAL 17 3HG1 VAL 17 0.484 -8.625 -3.342 130 HG21 VAL 17 3HG2 VAL 17 -2.214 -9.774 -5.635 131 HG22 VAL 17 1HG2 VAL 17 -1.838 -8.132 -6.209 132 HG23 VAL 17 2HG2 VAL 17 -3.326 -8.431 -5.280 133 H HIS 18 HN HIS 18 0.014 -10.184 -2.029 134 HA HIS 18 HA HIS 18 -0.013 -12.696 -3.434 135 HB2 HIS 18 HB2 HIS 18 1.753 -11.587 -1.244 136 HB3 HIS 18 HB1 HIS 18 2.001 -13.167 -1.989 137 HD2 HIS 18 HD2 HIS 18 2.505 -9.387 -2.856 138 HE1 HIS 18 HE1 HIS 18 3.791 -11.646 -6.181 139 HE2 HIS 18 HE2 HIS 18 3.711 -9.319 -5.168 140 H SER 19 HN SER 19 0.003 -11.922 0.054 141 HA SER 19 HA SER 19 -2.184 -13.518 0.762 142 HB2 SER 19 HB2 SER 19 0.030 -15.094 1.784 143 HB3 SER 19 HB1 SER 19 -1.433 -15.622 0.956 144 HG SER 19 HG SER 19 1.089 -15.266 0.002 145 HN1 NH2 20 H2 NH2 20 -0.508 -13.192 4.198 146 HN2 NH2 20 H1 NH2 20 -0.777 -14.575 3.251 Start of MODEL 10 1 H1 LYS 1 HT1 LYS 1 4.042 10.942 -3.127 2 H2 LYS 1 HT2 LYS 1 4.398 12.375 -2.282 3 H3 LYS 1 HT3 LYS 1 2.791 11.841 -2.417 4 HA LYS 1 HA LYS 1 4.657 9.969 -1.208 5 HB2 LYS 1 HB2 LYS 1 4.462 11.136 0.990 6 HB3 LYS 1 HB1 LYS 1 5.404 12.057 -0.183 7 HG2 LYS 1 HG2 LYS 1 3.599 13.550 -0.618 8 HG3 LYS 1 HG1 LYS 1 2.437 12.497 0.189 9 HD2 LYS 1 HD2 LYS 1 2.765 13.875 1.968 10 HD3 LYS 1 HD1 LYS 1 4.238 12.936 2.203 11 HE2 LYS 1 HE2 LYS 1 5.418 14.578 0.684 12 HE3 LYS 1 HE1 LYS 1 3.960 15.569 0.733 13 HZ1 LYS 1 HZ1 LYS 1 5.925 15.858 2.459 14 HZ2 LYS 1 HZ2 LYS 1 5.042 14.665 3.285 15 HZ3 LYS 1 HZ3 LYS 1 4.306 16.141 2.878 16 H CYS 2 HN CYS 2 2.110 9.903 -2.597 17 HA CYS 2 HA CYS 2 -0.121 9.916 -0.935 18 HB2 CYS 2 HB2 CYS 2 -1.061 8.222 -2.555 19 HB3 CYS 2 HB1 CYS 2 -0.446 9.698 -3.287 20 H ASN 3 HN ASN 3 2.548 7.735 -0.997 21 HA ASN 3 HA ASN 3 1.620 5.326 -0.068 22 HB2 ASN 3 HB2 ASN 3 4.066 6.927 0.575 23 HB3 ASN 3 HB1 ASN 3 3.758 5.419 1.434 24 HD21 ASN 3 1HD2 ASN 3 5.323 6.624 -1.259 25 HD22 ASN 3 2HD2 ASN 3 5.331 5.213 -2.218 26 H THR 4 HN THR 4 2.367 8.149 1.967 27 HA THR 4 HA THR 4 1.410 6.924 4.356 28 HB THR 4 HB THR 4 1.605 9.893 3.979 29 HG1 THR 4 HG1 THR 4 3.912 8.729 4.743 30 HG21 THR 4 3HG2 THR 4 0.869 8.984 6.154 31 HG22 THR 4 1HG2 THR 4 2.466 9.757 6.291 32 HG23 THR 4 2HG2 THR 4 2.339 7.983 6.227 33 H ALA 5 HN ALA 5 -0.133 8.895 1.860 34 HA ALA 5 HA ALA 5 -2.511 9.150 3.569 35 HB1 ALA 5 HB1 ALA 5 -3.308 10.757 1.876 36 HB2 ALA 5 HB2 ALA 5 -1.846 10.440 0.912 37 HB3 ALA 5 HB3 ALA 5 -1.707 11.195 2.518 38 H THR 6 HN THR 6 -2.234 8.675 0.024 39 HA THR 6 HA THR 6 -4.600 6.945 0.194 40 HB THR 6 HB THR 6 -5.206 7.899 -1.733 41 HG1 THR 6 HG1 THR 6 -2.580 7.429 -2.693 42 HG21 THR 6 3HG2 THR 6 -4.140 9.865 -0.684 43 HG22 THR 6 1HG2 THR 6 -3.978 9.918 -2.455 44 HG23 THR 6 2HG2 THR 6 -2.593 9.430 -1.450 45 H CYS 7 HN CYS 7 -1.573 6.894 -1.719 46 HA CYS 7 HA CYS 7 -1.722 4.326 -2.671 47 HB2 CYS 7 HB2 CYS 7 0.689 5.902 -1.793 48 HB3 CYS 7 HB1 CYS 7 0.815 4.353 -2.616 49 H ALA 8 HN ALA 8 -1.674 5.236 0.535 50 HA ALA 8 HA ALA 8 -0.145 3.336 1.862 51 HB1 ALA 8 HB1 ALA 8 -1.686 3.662 3.764 52 HB2 ALA 8 HB2 ALA 8 -2.836 4.479 2.679 53 HB3 ALA 8 HB3 ALA 8 -1.246 5.210 3.003 54 H THR 9 HN THR 9 -3.061 2.905 0.064 55 HA THR 9 HA THR 9 -3.673 0.317 1.249 56 HB THR 9 HB THR 9 -5.448 1.993 0.515 57 HG1 THR 9 HG1 THR 9 -6.688 0.276 -0.469 58 HG21 THR 9 3HG2 THR 9 -4.360 2.650 -1.603 59 HG22 THR 9 1HG2 THR 9 -5.990 1.998 -1.895 60 HG23 THR 9 2HG2 THR 9 -4.559 0.990 -2.213 61 H GLN 10 HN GLN 10 -1.970 1.751 -1.238 62 HA GLN 10 HA GLN 10 -1.926 -0.311 -3.188 63 HB2 GLN 10 HB2 GLN 10 -1.330 2.263 -3.266 64 HB3 GLN 10 HB1 GLN 10 0.280 1.680 -2.865 65 HG2 GLN 10 HG2 GLN 10 -1.237 0.365 -5.095 66 HG3 GLN 10 HG1 GLN 10 -0.469 1.922 -5.376 67 HE21 GLN 10 1HE2 GLN 10 1.133 0.925 -6.827 68 HE22 GLN 10 2HE2 GLN 10 2.400 -0.026 -6.193 69 H ARG 11 HN ARG 11 0.416 0.783 -0.753 70 HA ARG 11 HA ARG 11 2.213 -1.406 -1.231 71 HB2 ARG 11 HB2 ARG 11 2.015 0.728 0.896 72 HB3 ARG 11 HB1 ARG 11 3.196 -0.577 1.005 73 HG2 ARG 11 HG2 ARG 11 3.261 0.488 -1.660 74 HG3 ARG 11 HG1 ARG 11 3.386 1.825 -0.516 75 HD2 ARG 11 HD2 ARG 11 5.300 0.879 0.540 76 HD3 ARG 11 HD1 ARG 11 5.050 -0.682 -0.239 77 HE ARG 11 HE ARG 11 5.454 1.395 -2.169 78 HH11 ARG 11 1HH2 ARG 11 7.030 -0.663 0.123 79 HH12 ARG 11 2HH2 ARG 11 8.551 -0.652 -0.703 80 HH21 ARG 11 1HH1 ARG 11 7.450 1.413 -3.260 81 HH22 ARG 11 2HH1 ARG 11 8.789 0.523 -2.618 82 H LEU 12 HN LEU 12 -0.511 -0.728 0.804 83 HA LEU 12 HA LEU 12 -0.126 -2.852 2.637 84 HB2 LEU 12 HB2 LEU 12 -1.643 -1.490 3.600 85 HB3 LEU 12 HB1 LEU 12 -2.179 -0.870 2.051 86 HG LEU 12 HG LEU 12 -3.491 -2.981 1.712 87 HD11 LEU 12 1HD1 LEU 12 -3.850 -4.435 3.674 88 HD12 LEU 12 2HD1 LEU 12 -2.689 -3.459 4.605 89 HD13 LEU 12 3HD1 LEU 12 -2.133 -4.412 3.208 90 HD21 LEU 12 3HD2 LEU 12 -4.095 -1.436 4.258 91 HD22 LEU 12 1HD2 LEU 12 -5.264 -2.403 3.329 92 HD23 LEU 12 2HD2 LEU 12 -4.553 -0.938 2.612 93 H ALA 13 HN ALA 13 -1.497 -2.541 -0.510 94 HA ALA 13 HA ALA 13 -2.847 -5.027 -0.599 95 HB1 ALA 13 HB1 ALA 13 -3.082 -4.573 -3.007 96 HB2 ALA 13 HB2 ALA 13 -1.966 -3.197 -2.836 97 HB3 ALA 13 HB3 ALA 13 -3.557 -3.156 -2.040 98 H ASN 14 HN ASN 14 0.164 -3.729 -1.283 99 HA ASN 14 HA ASN 14 1.303 -5.676 -2.883 100 HB2 ASN 14 HB2 ASN 14 2.281 -3.424 -2.326 101 HB3 ASN 14 HB1 ASN 14 2.783 -4.107 -0.784 102 HD21 ASN 14 1HD2 ASN 14 4.153 -3.307 -3.578 103 HD22 ASN 14 2HD2 ASN 14 5.252 -4.593 -3.791 104 H PHE 15 HN PHE 15 0.734 -5.556 0.540 105 HA PHE 15 HA PHE 15 2.245 -8.031 0.998 106 HB2 PHE 15 HB2 PHE 15 2.550 -7.182 3.067 107 HB3 PHE 15 HB1 PHE 15 1.714 -5.723 2.536 108 HD1 PHE 15 HD1 PHE 15 1.065 -9.162 3.878 109 HD2 PHE 15 HD2 PHE 15 -0.342 -5.129 3.488 110 HE1 PHE 15 HE1 PHE 15 -0.831 -9.675 5.386 111 HE2 PHE 15 HE2 PHE 15 -2.240 -5.646 5.005 112 HZ PHE 15 HZ PHE 15 -2.481 -7.921 5.953 113 H LEU 16 HN LEU 16 -0.703 -6.950 0.059 114 HA LEU 16 HA LEU 16 -2.268 -9.120 1.246 115 HB2 LEU 16 HB2 LEU 16 -2.731 -6.462 0.956 116 HB3 LEU 16 HB1 LEU 16 -3.509 -7.089 -0.488 117 HG LEU 16 HG LEU 16 -4.595 -8.799 1.170 118 HD11 LEU 16 1HD1 LEU 16 -4.865 -7.850 3.445 119 HD12 LEU 16 2HD1 LEU 16 -3.800 -6.495 3.001 120 HD13 LEU 16 3HD1 LEU 16 -3.148 -8.148 3.085 121 HD21 LEU 16 3HD2 LEU 16 -5.327 -5.839 1.169 122 HD22 LEU 16 1HD2 LEU 16 -6.429 -7.176 1.575 123 HD23 LEU 16 2HD2 LEU 16 -5.795 -7.017 -0.080 124 H VAL 17 HN VAL 17 -0.778 -8.030 -1.661 125 HA VAL 17 HA VAL 17 -2.433 -9.398 -3.515 126 HB VAL 17 HB VAL 17 -0.953 -7.517 -4.149 127 HG11 VAL 17 1HG1 VAL 17 1.471 -7.945 -4.401 128 HG12 VAL 17 2HG1 VAL 17 1.252 -9.564 -3.697 129 HG13 VAL 17 3HG1 VAL 17 0.963 -8.116 -2.704 130 HG21 VAL 17 3HG2 VAL 17 -0.329 -10.154 -5.538 131 HG22 VAL 17 1HG2 VAL 17 -0.109 -8.535 -6.244 132 HG23 VAL 17 2HG2 VAL 17 -1.744 -9.124 -5.861 133 H HIS 18 HN HIS 18 0.642 -10.192 -1.941 134 HA HIS 18 HA HIS 18 0.934 -12.722 -3.247 135 HB2 HIS 18 HB2 HIS 18 2.215 -11.614 -0.737 136 HB3 HIS 18 HB1 HIS 18 2.707 -13.101 -1.548 137 HD2 HIS 18 HD2 HIS 18 3.396 -9.333 -1.791 138 HE1 HIS 18 HE1 HIS 18 4.804 -11.026 -5.393 139 HE2 HIS 18 HE2 HIS 18 4.792 -8.929 -3.959 140 H SER 19 HN SER 19 0.171 -11.872 0.142 141 HA SER 19 HA SER 19 -1.039 -14.539 0.472 142 HB2 SER 19 HB2 SER 19 0.302 -12.613 2.279 143 HB3 SER 19 HB1 SER 19 -1.067 -13.487 2.961 144 HG SER 19 HG SER 19 1.224 -14.436 2.932 145 HN1 NH2 20 H2 NH2 20 -3.466 -11.368 1.469 146 HN2 NH2 20 H1 NH2 20 -1.786 -11.205 1.654 Start of MODEL 11 1 H1 LYS 1 HT1 LYS 1 4.816 9.471 -1.185 2 H2 LYS 1 HT2 LYS 1 5.239 9.282 0.450 3 H3 LYS 1 HT3 LYS 1 5.957 10.509 -0.480 4 HA LYS 1 HA LYS 1 4.054 11.108 1.135 5 HB2 LYS 1 HB2 LYS 1 4.930 12.109 -1.434 6 HB3 LYS 1 HB1 LYS 1 3.213 12.441 -1.208 7 HG2 LYS 1 HG2 LYS 1 3.754 13.379 1.058 8 HG3 LYS 1 HG1 LYS 1 5.466 13.187 0.677 9 HD2 LYS 1 HD2 LYS 1 3.526 14.792 -1.012 10 HD3 LYS 1 HD1 LYS 1 4.585 15.495 0.209 11 HE2 LYS 1 HE2 LYS 1 6.439 14.123 -1.130 12 HE3 LYS 1 HE1 LYS 1 5.279 14.311 -2.444 13 HZ1 LYS 1 HZ1 LYS 1 6.083 16.344 -2.713 14 HZ2 LYS 1 HZ2 LYS 1 7.019 16.240 -1.300 15 HZ3 LYS 1 HZ3 LYS 1 5.408 16.767 -1.216 16 H CYS 2 HN CYS 2 3.441 9.271 -1.782 17 HA CYS 2 HA CYS 2 0.589 9.483 -1.720 18 HB2 CYS 2 HB2 CYS 2 2.063 8.838 -3.712 19 HB3 CYS 2 HB1 CYS 2 2.162 7.238 -2.978 20 H ASN 3 HN ASN 3 2.829 6.843 -0.858 21 HA ASN 3 HA ASN 3 1.089 4.947 0.087 22 HB2 ASN 3 HB2 ASN 3 2.962 4.481 1.821 23 HB3 ASN 3 HB1 ASN 3 3.350 4.341 0.107 24 HD21 ASN 3 1HD2 ASN 3 5.561 4.792 1.556 25 HD22 ASN 3 2HD2 ASN 3 6.053 6.425 1.496 26 H THR 4 HN THR 4 1.968 7.977 1.574 27 HA THR 4 HA THR 4 0.944 7.378 4.167 28 HB THR 4 HB THR 4 1.244 9.725 4.626 29 HG1 THR 4 HG1 THR 4 0.770 9.894 1.965 30 HG21 THR 4 3HG2 THR 4 3.281 8.341 4.457 31 HG22 THR 4 1HG2 THR 4 3.593 10.008 3.916 32 HG23 THR 4 2HG2 THR 4 3.382 8.709 2.718 33 H ALA 5 HN ALA 5 -0.449 8.993 1.304 34 HA ALA 5 HA ALA 5 -2.953 9.340 2.797 35 HB1 ALA 5 HB1 ALA 5 -3.638 10.776 0.910 36 HB2 ALA 5 HB2 ALA 5 -2.103 10.402 0.090 37 HB3 ALA 5 HB3 ALA 5 -2.096 11.299 1.627 38 H THR 6 HN THR 6 -2.376 8.543 -0.653 39 HA THR 6 HA THR 6 -4.729 6.794 -0.518 40 HB THR 6 HB THR 6 -4.568 6.839 -3.014 41 HG1 THR 6 HG1 THR 6 -2.824 7.601 -3.854 42 HG21 THR 6 3HG2 THR 6 -5.992 8.431 -1.773 43 HG22 THR 6 1HG2 THR 6 -5.288 9.192 -3.220 44 HG23 THR 6 2HG2 THR 6 -4.606 9.536 -1.613 45 H CYS 7 HN CYS 7 -1.536 6.629 -2.117 46 HA CYS 7 HA CYS 7 -1.588 3.965 -2.806 47 HB2 CYS 7 HB2 CYS 7 0.790 5.611 -1.937 48 HB3 CYS 7 HB1 CYS 7 0.899 4.051 -2.743 49 H ALA 8 HN ALA 8 -1.747 5.176 0.298 50 HA ALA 8 HA ALA 8 -0.210 3.421 1.833 51 HB1 ALA 8 HB1 ALA 8 -1.786 3.921 3.667 52 HB2 ALA 8 HB2 ALA 8 -2.912 4.637 2.490 53 HB3 ALA 8 HB3 ALA 8 -1.326 5.392 2.776 54 H THR 9 HN THR 9 -3.163 2.823 0.080 55 HA THR 9 HA THR 9 -3.671 0.329 1.512 56 HB THR 9 HB THR 9 -5.798 0.485 0.763 57 HG1 THR 9 HG1 THR 9 -4.461 0.712 -1.593 58 HG21 THR 9 3HG2 THR 9 -5.335 2.786 1.530 59 HG22 THR 9 1HG2 THR 9 -6.510 2.781 0.193 60 HG23 THR 9 2HG2 THR 9 -4.813 3.223 -0.115 61 H GLN 10 HN GLN 10 -2.269 1.588 -1.264 62 HA GLN 10 HA GLN 10 -2.317 -0.684 -2.972 63 HB2 GLN 10 HB2 GLN 10 -2.032 1.365 -4.051 64 HB3 GLN 10 HB1 GLN 10 -0.861 1.930 -2.868 65 HG2 GLN 10 HG2 GLN 10 0.224 1.379 -4.970 66 HG3 GLN 10 HG1 GLN 10 0.785 0.310 -3.694 67 HE21 GLN 10 1HE2 GLN 10 -0.242 -1.913 -3.626 68 HE22 GLN 10 2HE2 GLN 10 -0.811 -2.594 -5.083 69 H ARG 11 HN ARG 11 0.198 0.827 -0.972 70 HA ARG 11 HA ARG 11 2.109 -1.254 -1.391 71 HB2 ARG 11 HB2 ARG 11 2.583 1.137 -0.612 72 HB3 ARG 11 HB1 ARG 11 2.018 0.621 0.976 73 HG2 ARG 11 HG2 ARG 11 3.711 -1.372 0.586 74 HG3 ARG 11 HG1 ARG 11 4.462 -0.234 -0.534 75 HD2 ARG 11 HD2 ARG 11 5.551 0.470 1.343 76 HD3 ARG 11 HD1 ARG 11 4.077 1.397 1.587 77 HE ARG 11 HE ARG 11 4.608 -1.228 2.859 78 HH11 ARG 11 1HH2 ARG 11 3.188 1.946 2.818 79 HH12 ARG 11 2HH2 ARG 11 2.527 1.806 4.409 80 HH21 ARG 11 1HH1 ARG 11 3.735 -1.395 4.937 81 HH22 ARG 11 2HH1 ARG 11 2.835 -0.076 5.607 82 H LEU 12 HN LEU 12 -0.459 -0.601 0.848 83 HA LEU 12 HA LEU 12 0.183 -2.602 2.743 84 HB2 LEU 12 HB2 LEU 12 -1.288 -1.190 3.732 85 HB3 LEU 12 HB1 LEU 12 -2.054 -0.788 2.205 86 HG LEU 12 HG LEU 12 -3.277 -2.908 2.222 87 HD11 LEU 12 1HD1 LEU 12 -3.128 -4.400 4.186 88 HD12 LEU 12 2HD1 LEU 12 -1.870 -3.350 4.880 89 HD13 LEU 12 3HD1 LEU 12 -1.551 -4.247 3.376 90 HD21 LEU 12 3HD2 LEU 12 -3.466 -1.433 4.877 91 HD22 LEU 12 1HD2 LEU 12 -4.727 -2.478 4.182 92 HD23 LEU 12 2HD2 LEU 12 -4.284 -0.959 3.369 93 H ALA 13 HN ALA 13 -1.847 -2.479 -0.119 94 HA ALA 13 HA ALA 13 -2.822 -5.131 0.136 95 HB1 ALA 13 HB1 ALA 13 -3.733 -4.791 -2.128 96 HB2 ALA 13 HB2 ALA 13 -2.816 -3.271 -2.249 97 HB3 ALA 13 HB3 ALA 13 -4.135 -3.422 -1.064 98 H ASN 14 HN ASN 14 -0.279 -3.478 -1.292 99 HA ASN 14 HA ASN 14 0.647 -5.310 -3.137 100 HB2 ASN 14 HB2 ASN 14 1.512 -3.008 -2.958 101 HB3 ASN 14 HB1 ASN 14 2.312 -3.442 -1.448 102 HD21 ASN 14 1HD2 ASN 14 2.182 -5.913 -3.906 103 HD22 ASN 14 2HD2 ASN 14 3.812 -5.787 -4.395 104 H PHE 15 HN PHE 15 0.806 -5.311 0.315 105 HA PHE 15 HA PHE 15 2.792 -7.469 0.369 106 HB2 PHE 15 HB2 PHE 15 3.299 -6.671 2.426 107 HB3 PHE 15 HB1 PHE 15 2.291 -5.289 2.016 108 HD1 PHE 15 HD2 PHE 15 1.942 -8.802 3.320 109 HD2 PHE 15 HD1 PHE 15 0.492 -4.762 3.436 110 HE1 PHE 15 HE2 PHE 15 0.350 -9.426 5.100 111 HE2 PHE 15 HE1 PHE 15 -1.100 -5.398 5.234 112 HZ PHE 15 HZ PHE 15 -1.170 -7.727 6.060 113 H LEU 16 HN LEU 16 -0.517 -6.760 0.677 114 HA LEU 16 HA LEU 16 -1.191 -9.365 1.798 115 HB2 LEU 16 HB2 LEU 16 -2.180 -7.678 3.010 116 HB3 LEU 16 HB1 LEU 16 -2.387 -6.649 1.613 117 HG LEU 16 HG LEU 16 -3.913 -9.228 1.856 118 HD11 LEU 16 1HD1 LEU 16 -5.745 -7.892 2.858 119 HD12 LEU 16 2HD1 LEU 16 -4.677 -6.470 2.898 120 HD13 LEU 16 3HD1 LEU 16 -4.306 -7.890 3.905 121 HD21 LEU 16 3HD2 LEU 16 -4.406 -6.574 0.433 122 HD22 LEU 16 1HD2 LEU 16 -5.454 -8.009 0.339 123 HD23 LEU 16 2HD2 LEU 16 -3.812 -8.061 -0.343 124 H VAL 17 HN VAL 17 -0.899 -7.896 -1.195 125 HA VAL 17 HA VAL 17 -3.231 -9.032 -2.423 126 HB VAL 17 HB VAL 17 -2.206 -6.961 -3.297 127 HG11 VAL 17 1HG1 VAL 17 -0.076 -7.118 -4.547 128 HG12 VAL 17 2HG1 VAL 17 0.067 -8.830 -4.081 129 HG13 VAL 17 3HG1 VAL 17 0.155 -7.559 -2.838 130 HG21 VAL 17 3HG2 VAL 17 -2.098 -9.326 -5.212 131 HG22 VAL 17 1HG2 VAL 17 -2.242 -7.616 -5.684 132 HG23 VAL 17 2HG2 VAL 17 -3.560 -8.404 -4.785 133 H HIS 18 HN HIS 18 0.152 -9.899 -2.063 134 HA HIS 18 HA HIS 18 0.004 -12.119 -3.908 135 HB2 HIS 18 HB2 HIS 18 2.093 -11.234 -1.910 136 HB3 HIS 18 HB1 HIS 18 2.274 -12.659 -2.934 137 HD2 HIS 18 HD2 HIS 18 2.631 -8.812 -3.200 138 HE1 HIS 18 HE1 HIS 18 3.016 -10.359 -7.109 139 HE2 HIS 18 HE2 HIS 18 3.265 -8.277 -5.676 140 H SER 19 HN SER 19 0.647 -11.949 -0.397 141 HA SER 19 HA SER 19 -0.736 -14.552 -0.126 142 HB2 SER 19 HB2 SER 19 1.929 -13.970 0.468 143 HB3 SER 19 HB1 SER 19 1.116 -13.953 2.030 144 HG SER 19 HG SER 19 0.619 -16.022 1.808 145 HN1 NH2 20 H2 NH2 20 -2.618 -11.872 1.713 146 HN2 NH2 20 H1 NH2 20 -2.163 -12.075 0.090 Start of MODEL 12 1 H1 LYS 1 HT1 LYS 1 4.260 10.276 -1.133 2 H2 LYS 1 HT2 LYS 1 5.504 10.663 -0.043 3 H3 LYS 1 HT3 LYS 1 4.904 11.846 -1.105 4 HA LYS 1 HA LYS 1 4.011 11.179 1.480 5 HB2 LYS 1 HB2 LYS 1 2.448 13.162 0.882 6 HB3 LYS 1 HB1 LYS 1 4.187 13.457 0.884 7 HG2 LYS 1 HG2 LYS 1 4.309 13.577 -1.427 8 HG3 LYS 1 HG1 LYS 1 2.909 12.530 -1.659 9 HD2 LYS 1 HD2 LYS 1 1.388 14.255 -1.303 10 HD3 LYS 1 HD1 LYS 1 2.528 15.198 -0.344 11 HE2 LYS 1 HE2 LYS 1 3.346 14.705 -3.145 12 HE3 LYS 1 HE1 LYS 1 1.936 15.747 -2.943 13 HZ1 LYS 1 HZ1 LYS 1 3.462 17.332 -2.619 14 HZ2 LYS 1 HZ2 LYS 1 4.702 16.227 -2.257 15 HZ3 LYS 1 HZ3 LYS 1 3.590 16.687 -1.057 16 H CYS 2 HN CYS 2 2.848 10.352 -1.670 17 HA CYS 2 HA CYS 2 0.094 10.024 -1.092 18 HB2 CYS 2 HB2 CYS 2 0.555 10.013 -3.372 19 HB3 CYS 2 HB1 CYS 2 1.959 8.963 -3.189 20 H ASN 3 HN ASN 3 2.898 7.919 -0.709 21 HA ASN 3 HA ASN 3 1.789 5.449 -0.261 22 HB2 ASN 3 HB2 ASN 3 4.265 6.545 0.122 23 HB3 ASN 3 HB1 ASN 3 3.768 6.211 1.779 24 HD21 ASN 3 1HD2 ASN 3 5.489 4.486 1.757 25 HD22 ASN 3 2HD2 ASN 3 5.138 2.982 1.031 26 H THR 4 HN THR 4 2.243 7.970 2.198 27 HA THR 4 HA THR 4 0.791 6.546 4.198 28 HB THR 4 HB THR 4 1.284 9.513 4.224 29 HG1 THR 4 HG1 THR 4 3.203 8.493 3.586 30 HG21 THR 4 3HG2 THR 4 -0.019 8.508 6.068 31 HG22 THR 4 1HG2 THR 4 1.565 9.082 6.641 32 HG23 THR 4 2HG2 THR 4 1.297 7.346 6.357 33 H ALA 5 HN ALA 5 -0.172 8.704 1.628 34 HA ALA 5 HA ALA 5 -2.743 9.195 2.950 35 HB1 ALA 5 HB1 ALA 5 -3.130 10.824 1.136 36 HB2 ALA 5 HB2 ALA 5 -1.578 10.350 0.404 37 HB3 ALA 5 HB3 ALA 5 -1.607 11.129 2.004 38 H THR 6 HN THR 6 -2.012 8.573 -0.517 39 HA THR 6 HA THR 6 -4.567 7.141 -0.647 40 HB THR 6 HB THR 6 -3.622 7.287 -3.227 41 HG1 THR 6 HG1 THR 6 -2.454 9.042 -3.428 42 HG21 THR 6 3HG2 THR 6 -5.885 7.868 -2.420 43 HG22 THR 6 1HG2 THR 6 -5.217 9.160 -3.445 44 HG23 THR 6 2HG2 THR 6 -5.233 9.347 -1.675 45 H CYS 7 HN CYS 7 -1.347 6.614 -2.135 46 HA CYS 7 HA CYS 7 -1.914 3.966 -2.873 47 HB2 CYS 7 HB2 CYS 7 0.720 3.811 -2.854 48 HB3 CYS 7 HB1 CYS 7 -0.129 4.761 -4.068 49 H ALA 8 HN ALA 8 -1.567 5.172 0.181 50 HA ALA 8 HA ALA 8 -0.037 3.333 1.586 51 HB1 ALA 8 HB1 ALA 8 -1.475 3.845 3.529 52 HB2 ALA 8 HB2 ALA 8 -2.663 4.599 2.439 53 HB3 ALA 8 HB3 ALA 8 -1.047 5.321 2.631 54 H THR 9 HN THR 9 -3.060 2.863 -0.035 55 HA THR 9 HA THR 9 -3.624 0.367 1.364 56 HB THR 9 HB THR 9 -5.137 1.621 -0.927 57 HG1 THR 9 HG1 THR 9 -5.986 2.920 0.472 58 HG21 THR 9 3HG2 THR 9 -5.591 -0.770 -0.514 59 HG22 THR 9 1HG2 THR 9 -6.990 0.234 -0.067 60 HG23 THR 9 2HG2 THR 9 -5.916 -0.408 1.198 61 H GLN 10 HN GLN 10 -2.304 1.642 -1.470 62 HA GLN 10 HA GLN 10 -2.455 -0.613 -3.191 63 HB2 GLN 10 HB2 GLN 10 -2.218 1.426 -4.277 64 HB3 GLN 10 HB1 GLN 10 -1.006 2.003 -3.144 65 HG2 GLN 10 HG2 GLN 10 0.019 1.490 -5.273 66 HG3 GLN 10 HG1 GLN 10 0.617 0.377 -4.054 67 HE21 GLN 10 1HE2 GLN 10 -2.184 0.531 -6.346 68 HE22 GLN 10 2HE2 GLN 10 -2.056 -1.102 -6.821 69 H ARG 11 HN ARG 11 0.168 0.813 -1.266 70 HA ARG 11 HA ARG 11 2.014 -1.311 -1.848 71 HB2 ARG 11 HB2 ARG 11 2.635 1.065 -1.163 72 HB3 ARG 11 HB1 ARG 11 2.147 0.624 0.475 73 HG2 ARG 11 HG2 ARG 11 4.542 0.282 0.265 74 HG3 ARG 11 HG1 ARG 11 3.759 -1.294 0.379 75 HD2 ARG 11 HD2 ARG 11 4.387 -1.881 -1.716 76 HD3 ARG 11 HD1 ARG 11 3.976 -0.301 -2.374 77 HE ARG 11 HE ARG 11 6.577 -1.130 -1.341 78 HH11 ARG 11 1HH2 ARG 11 4.458 1.407 -2.365 79 HH12 ARG 11 2HH2 ARG 11 5.734 2.536 -2.669 80 HH21 ARG 11 1HH1 ARG 11 8.257 0.348 -1.739 81 HH22 ARG 11 2HH1 ARG 11 7.884 1.937 -2.316 82 H LEU 12 HN LEU 12 -0.450 -0.637 0.444 83 HA LEU 12 HA LEU 12 0.286 -2.520 2.426 84 HB2 LEU 12 HB2 LEU 12 -1.194 -1.081 3.358 85 HB3 LEU 12 HB1 LEU 12 -1.984 -0.781 1.821 86 HG LEU 12 HG LEU 12 -3.171 -2.921 1.983 87 HD11 LEU 12 1HD1 LEU 12 -3.011 -4.249 4.062 88 HD12 LEU 12 2HD1 LEU 12 -1.770 -3.129 4.673 89 HD13 LEU 12 3HD1 LEU 12 -1.431 -4.142 3.250 90 HD21 LEU 12 3HD2 LEU 12 -3.384 -1.234 4.505 91 HD22 LEU 12 1HD2 LEU 12 -4.631 -2.348 3.897 92 HD23 LEU 12 2HD2 LEU 12 -4.202 -0.898 2.960 93 H ALA 13 HN ALA 13 -1.686 -2.613 -0.464 94 HA ALA 13 HA ALA 13 -2.688 -5.235 -0.039 95 HB1 ALA 13 HB1 ALA 13 -3.543 -5.052 -2.346 96 HB2 ALA 13 HB2 ALA 13 -2.617 -3.547 -2.548 97 HB3 ALA 13 HB3 ALA 13 -3.965 -3.613 -1.388 98 H ASN 14 HN ASN 14 -0.099 -3.707 -1.515 99 HA ASN 14 HA ASN 14 0.843 -5.681 -3.204 100 HB2 ASN 14 HB2 ASN 14 1.763 -3.456 -3.302 101 HB3 ASN 14 HB1 ASN 14 2.372 -3.594 -1.656 102 HD21 ASN 14 1HD2 ASN 14 2.642 -5.362 -4.795 103 HD22 ASN 14 2HD2 ASN 14 4.296 -5.733 -4.598 104 H PHE 15 HN PHE 15 0.929 -5.422 0.243 105 HA PHE 15 HA PHE 15 2.891 -7.593 0.493 106 HB2 PHE 15 HB2 PHE 15 3.391 -6.635 2.480 107 HB3 PHE 15 HB1 PHE 15 2.381 -5.286 1.972 108 HD1 PHE 15 HD1 PHE 15 2.061 -8.696 3.530 109 HD2 PHE 15 HD2 PHE 15 0.549 -4.682 3.320 110 HE1 PHE 15 HE1 PHE 15 0.463 -9.203 5.345 111 HE2 PHE 15 HE2 PHE 15 -1.045 -5.200 5.152 112 HZ PHE 15 HZ PHE 15 -1.086 -7.456 6.159 113 H LEU 16 HN LEU 16 -0.413 -6.806 0.715 114 HA LEU 16 HA LEU 16 -1.134 -9.301 2.033 115 HB2 LEU 16 HB2 LEU 16 -2.086 -7.498 3.108 116 HB3 LEU 16 HB1 LEU 16 -2.296 -6.590 1.627 117 HG LEU 16 HG LEU 16 -3.834 -9.128 2.087 118 HD11 LEU 16 1HD1 LEU 16 -5.651 -7.719 3.012 119 HD12 LEU 16 2HD1 LEU 16 -4.575 -6.303 2.944 120 HD13 LEU 16 3HD1 LEU 16 -4.200 -7.653 4.041 121 HD21 LEU 16 3HD2 LEU 16 -4.332 -6.581 0.485 122 HD22 LEU 16 1HD2 LEU 16 -5.390 -8.011 0.508 123 HD23 LEU 16 2HD2 LEU 16 -3.756 -8.124 -0.189 124 H VAL 17 HN VAL 17 -0.836 -8.082 -1.079 125 HA VAL 17 HA VAL 17 -3.199 -9.314 -2.157 126 HB VAL 17 HB VAL 17 -2.251 -7.308 -3.215 127 HG11 VAL 17 1HG1 VAL 17 -0.134 -7.496 -4.484 128 HG12 VAL 17 2HG1 VAL 17 0.068 -9.162 -3.890 129 HG13 VAL 17 3HG1 VAL 17 0.133 -7.797 -2.750 130 HG21 VAL 17 3HG2 VAL 17 -2.097 -9.810 -4.943 131 HG22 VAL 17 1HG2 VAL 17 -2.300 -8.147 -5.545 132 HG23 VAL 17 2HG2 VAL 17 -3.580 -8.901 -4.565 133 H HIS 18 HN HIS 18 0.162 -10.142 -1.712 134 HA HIS 18 HA HIS 18 0.009 -12.510 -3.384 135 HB2 HIS 18 HB2 HIS 18 2.144 -11.408 -1.549 136 HB3 HIS 18 HB1 HIS 18 2.316 -12.923 -2.437 137 HD2 HIS 18 HD2 HIS 18 2.345 -9.072 -3.139 138 HE1 HIS 18 HE1 HIS 18 3.085 -11.055 -6.792 139 HE2 HIS 18 HE2 HIS 18 3.032 -8.792 -5.642 140 H SER 19 HN SER 19 -0.663 -11.648 -0.139 141 HA SER 19 HA SER 19 -0.108 -13.816 1.411 142 HB2 SER 19 HB2 SER 19 -1.593 -12.912 2.859 143 HB3 SER 19 HB1 SER 19 -1.746 -11.630 1.660 144 HG SER 19 HG SER 19 -3.769 -12.564 2.260 145 HN1 NH2 20 H1 NH2 20 -2.767 -15.421 -1.182 146 HN2 NH2 20 H2 NH2 20 -2.176 -13.843 -1.389 Start of MODEL 13 1 H1 LYS 1 HT1 LYS 1 4.076 11.102 -2.048 2 H2 LYS 1 HT2 LYS 1 5.389 11.765 -1.197 3 H3 LYS 1 HT3 LYS 1 3.967 12.670 -1.411 4 HA LYS 1 HA LYS 1 4.509 10.450 0.426 5 HB2 LYS 1 HB2 LYS 1 3.434 13.224 0.483 6 HB3 LYS 1 HB1 LYS 1 2.736 12.084 1.634 7 HG2 LYS 1 HG2 LYS 1 4.986 11.512 2.451 8 HG3 LYS 1 HG1 LYS 1 5.697 12.634 1.292 9 HD2 LYS 1 HD2 LYS 1 5.590 13.890 3.289 10 HD3 LYS 1 HD1 LYS 1 4.171 14.419 2.382 11 HE2 LYS 1 HE2 LYS 1 3.339 12.143 3.819 12 HE3 LYS 1 HE1 LYS 1 4.294 13.097 4.954 13 HZ1 LYS 1 HZ1 LYS 1 2.962 15.021 4.441 14 HZ2 LYS 1 HZ2 LYS 1 1.952 13.746 4.932 15 HZ3 LYS 1 HZ3 LYS 1 2.076 14.151 3.287 16 H CYS 2 HN CYS 2 3.279 9.495 -1.820 17 HA CYS 2 HA CYS 2 0.417 9.584 -1.650 18 HB2 CYS 2 HB2 CYS 2 1.858 9.046 -3.711 19 HB3 CYS 2 HB1 CYS 2 2.026 7.433 -3.020 20 H ASN 3 HN ASN 3 2.802 7.003 -0.982 21 HA ASN 3 HA ASN 3 1.157 5.048 0.021 22 HB2 ASN 3 HB2 ASN 3 3.400 4.440 -0.098 23 HB3 ASN 3 HB1 ASN 3 3.944 5.897 0.731 24 HD21 ASN 3 1HD2 ASN 3 4.286 5.731 2.967 25 HD22 ASN 3 2HD2 ASN 3 3.793 4.402 3.914 26 H THR 4 HN THR 4 2.070 8.060 1.516 27 HA THR 4 HA THR 4 1.223 7.387 4.156 28 HB THR 4 HB THR 4 1.347 10.183 3.054 29 HG1 THR 4 HG1 THR 4 3.208 8.797 2.495 30 HG21 THR 4 3HG2 THR 4 0.545 9.861 5.368 31 HG22 THR 4 1HG2 THR 4 2.130 10.670 5.345 32 HG23 THR 4 2HG2 THR 4 2.020 8.940 5.745 33 H ALA 5 HN ALA 5 -0.371 9.039 1.417 34 HA ALA 5 HA ALA 5 -2.797 9.276 3.055 35 HB1 ALA 5 HB1 ALA 5 -3.629 10.740 1.252 36 HB2 ALA 5 HB2 ALA 5 -2.135 10.434 0.335 37 HB3 ALA 5 HB3 ALA 5 -2.063 11.293 1.893 38 H THR 6 HN THR 6 -2.382 8.586 -0.440 39 HA THR 6 HA THR 6 -4.682 6.776 -0.236 40 HB THR 6 HB THR 6 -4.360 6.861 -2.835 41 HG1 THR 6 HG1 THR 6 -2.555 8.680 -1.826 42 HG21 THR 6 3HG2 THR 6 -6.254 7.835 -1.587 43 HG22 THR 6 1HG2 THR 6 -5.724 8.919 -2.896 44 HG23 THR 6 2HG2 THR 6 -5.264 9.266 -1.212 45 H CYS 7 HN CYS 7 -1.569 6.719 -2.003 46 HA CYS 7 HA CYS 7 -1.614 4.079 -2.765 47 HB2 CYS 7 HB2 CYS 7 0.776 5.749 -1.984 48 HB3 CYS 7 HB1 CYS 7 0.874 4.204 -2.823 49 H ALA 8 HN ALA 8 -1.617 5.193 0.381 50 HA ALA 8 HA ALA 8 0.011 3.403 1.778 51 HB1 ALA 8 HB1 ALA 8 -1.467 3.836 3.705 52 HB2 ALA 8 HB2 ALA 8 -2.659 4.577 2.612 53 HB3 ALA 8 HB3 ALA 8 -1.065 5.337 2.839 54 H THR 9 HN THR 9 -2.998 2.846 0.138 55 HA THR 9 HA THR 9 -3.493 0.319 1.500 56 HB THR 9 HB THR 9 -5.423 0.258 -0.210 57 HG1 THR 9 HG1 THR 9 -5.446 1.837 -1.566 58 HG21 THR 9 3HG2 THR 9 -5.719 0.820 2.178 59 HG22 THR 9 1HG2 THR 9 -6.771 1.820 1.148 60 HG23 THR 9 2HG2 THR 9 -5.277 2.508 1.829 61 H GLN 10 HN GLN 10 -2.031 1.641 -1.204 62 HA GLN 10 HA GLN 10 -2.115 -0.553 -3.002 63 HB2 GLN 10 HB2 GLN 10 -1.623 2.003 -3.352 64 HB3 GLN 10 HB1 GLN 10 0.038 1.531 -3.019 65 HG2 GLN 10 HG2 GLN 10 -1.514 -0.092 -4.985 66 HG3 GLN 10 HG1 GLN 10 -0.964 1.504 -5.478 67 HE21 GLN 10 1HE2 GLN 10 1.255 1.762 -5.976 68 HE22 GLN 10 2HE2 GLN 10 2.407 0.514 -5.814 69 H ARG 11 HN ARG 11 0.419 0.785 -0.903 70 HA ARG 11 HA ARG 11 2.251 -1.362 -1.376 71 HB2 ARG 11 HB2 ARG 11 2.139 0.573 0.958 72 HB3 ARG 11 HB1 ARG 11 3.526 -0.404 0.475 73 HG2 ARG 11 HG2 ARG 11 2.817 0.917 -1.867 74 HG3 ARG 11 HG1 ARG 11 2.584 2.138 -0.616 75 HD2 ARG 11 HD2 ARG 11 5.088 0.454 -0.818 76 HD3 ARG 11 HD1 ARG 11 4.925 2.025 -1.600 77 HE ARG 11 HE ARG 11 4.229 2.349 1.096 78 HH11 ARG 11 1HH2 ARG 11 6.951 1.473 -0.850 79 HH12 ARG 11 2HH2 ARG 11 8.122 2.103 0.258 80 HH21 ARG 11 1HH1 ARG 11 5.759 3.173 2.558 81 HH22 ARG 11 2HH1 ARG 11 7.448 3.064 2.187 82 H LEU 12 HN LEU 12 -0.299 -0.650 0.869 83 HA LEU 12 HA LEU 12 0.230 -2.744 2.697 84 HB2 LEU 12 HB2 LEU 12 -1.112 -1.214 3.712 85 HB3 LEU 12 HB1 LEU 12 -1.927 -0.807 2.214 86 HG LEU 12 HG LEU 12 -3.204 -2.909 2.319 87 HD11 LEU 12 1HD1 LEU 12 -3.057 -4.315 4.349 88 HD12 LEU 12 2HD1 LEU 12 -1.760 -3.267 4.972 89 HD13 LEU 12 3HD1 LEU 12 -1.490 -4.244 3.509 90 HD21 LEU 12 3HD2 LEU 12 -3.296 -1.305 4.900 91 HD22 LEU 12 1HD2 LEU 12 -4.602 -2.342 4.279 92 HD23 LEU 12 2HD2 LEU 12 -4.128 -0.878 3.386 93 H ALA 13 HN ALA 13 -1.786 -2.431 -0.161 94 HA ALA 13 HA ALA 13 -3.011 -4.967 0.036 95 HB1 ALA 13 HB1 ALA 13 -3.811 -4.535 -2.252 96 HB2 ALA 13 HB2 ALA 13 -2.734 -3.121 -2.338 97 HB3 ALA 13 HB3 ALA 13 -4.097 -3.132 -1.194 98 H ASN 14 HN ASN 14 -0.276 -3.595 -1.300 99 HA ASN 14 HA ASN 14 0.524 -5.513 -3.122 100 HB2 ASN 14 HB2 ASN 14 1.564 -3.265 -2.874 101 HB3 ASN 14 HB1 ASN 14 2.331 -3.827 -1.389 102 HD21 ASN 14 1HD2 ASN 14 4.339 -3.237 -2.820 103 HD22 ASN 14 2HD2 ASN 14 4.959 -4.491 -3.795 104 H PHE 15 HN PHE 15 0.748 -5.370 0.341 105 HA PHE 15 HA PHE 15 2.371 -7.813 0.468 106 HB2 PHE 15 HB2 PHE 15 3.135 -6.931 2.399 107 HB3 PHE 15 HB1 PHE 15 2.193 -5.484 2.050 108 HD1 PHE 15 HD1 PHE 15 1.920 -8.888 3.579 109 HD2 PHE 15 HD2 PHE 15 0.377 -4.882 3.434 110 HE1 PHE 15 HE1 PHE 15 0.431 -9.386 5.494 111 HE2 PHE 15 HE2 PHE 15 -1.109 -5.390 5.356 112 HZ PHE 15 HZ PHE 15 -1.079 -7.642 6.385 113 H LEU 16 HN LEU 16 -0.741 -6.811 0.234 114 HA LEU 16 HA LEU 16 -1.921 -8.986 1.798 115 HB2 LEU 16 HB2 LEU 16 -2.522 -6.348 1.577 116 HB3 LEU 16 HB1 LEU 16 -3.592 -7.028 0.364 117 HG LEU 16 HG LEU 16 -4.169 -8.737 2.289 118 HD11 LEU 16 1HD1 LEU 16 -4.001 -7.666 4.518 119 HD12 LEU 16 2HD1 LEU 16 -3.152 -6.285 3.784 120 HD13 LEU 16 3HD1 LEU 16 -2.388 -7.892 3.800 121 HD21 LEU 16 3HD2 LEU 16 -5.084 -5.828 2.307 122 HD22 LEU 16 1HD2 LEU 16 -5.977 -7.197 3.012 123 HD23 LEU 16 2HD2 LEU 16 -5.733 -7.106 1.252 124 H VAL 17 HN VAL 17 -1.104 -7.979 -1.366 125 HA VAL 17 HA VAL 17 -3.080 -9.587 -2.713 126 HB VAL 17 HB VAL 17 -1.872 -7.398 -3.531 127 HG11 VAL 17 1HG1 VAL 17 0.043 -7.913 -5.015 128 HG12 VAL 17 2HG1 VAL 17 -0.012 -9.612 -4.488 129 HG13 VAL 17 3HG1 VAL 17 0.411 -8.333 -3.325 130 HG21 VAL 17 3HG2 VAL 17 -2.359 -9.801 -5.337 131 HG22 VAL 17 1HG2 VAL 17 -2.302 -8.103 -5.867 132 HG23 VAL 17 2HG2 VAL 17 -3.601 -8.653 -4.781 133 H HIS 18 HN HIS 18 0.317 -9.809 -1.835 134 HA HIS 18 HA HIS 18 1.004 -12.093 -3.338 135 HB2 HIS 18 HB2 HIS 18 2.104 -10.677 -0.971 136 HB3 HIS 18 HB1 HIS 18 2.604 -12.353 -1.188 137 HD2 HIS 18 HD2 HIS 18 2.529 -9.107 -3.512 138 HE1 HIS 18 HE1 HIS 18 5.789 -11.550 -4.621 139 HE2 HIS 18 HE2 HIS 18 4.602 -9.353 -5.081 140 H SER 19 HN SER 19 -0.681 -11.687 -0.301 141 HA SER 19 HA SER 19 -1.377 -13.267 1.273 142 HB2 SER 19 HB2 SER 19 -2.489 -14.901 -0.918 143 HB3 SER 19 HB1 SER 19 -3.301 -14.140 0.446 144 HG SER 19 HG SER 19 -2.811 -13.200 -2.101 145 HN1 NH2 20 H1 NH2 20 1.230 -15.727 1.236 146 HN2 NH2 20 H2 NH2 20 0.867 -14.145 1.733 Start of MODEL 14 1 H1 LYS 1 HT1 LYS 1 3.403 12.764 -1.056 2 H2 LYS 1 HT2 LYS 1 4.020 12.140 -2.512 3 H3 LYS 1 HT3 LYS 1 5.081 12.663 -1.290 4 HA LYS 1 HA LYS 1 4.598 10.141 -1.605 5 HB2 LYS 1 HB2 LYS 1 5.021 11.829 0.801 6 HB3 LYS 1 HB1 LYS 1 4.557 10.154 1.102 7 HG2 LYS 1 HG2 LYS 1 6.408 9.362 -0.296 8 HG3 LYS 1 HG1 LYS 1 6.856 11.025 -0.675 9 HD2 LYS 1 HD2 LYS 1 8.321 10.489 1.080 10 HD3 LYS 1 HD1 LYS 1 7.007 11.322 1.913 11 HE2 LYS 1 HE2 LYS 1 6.811 9.489 3.214 12 HE3 LYS 1 HE1 LYS 1 6.173 8.653 1.797 13 HZ1 LYS 1 HZ1 LYS 1 8.485 8.057 3.143 14 HZ2 LYS 1 HZ2 LYS 1 9.016 8.829 1.726 15 HZ3 LYS 1 HZ3 LYS 1 8.019 7.457 1.627 16 H CYS 2 HN CYS 2 2.595 9.443 -2.332 17 HA CYS 2 HA CYS 2 0.177 10.035 -0.882 18 HB2 CYS 2 HB2 CYS 2 -0.741 8.198 -2.469 19 HB3 CYS 2 HB1 CYS 2 -0.220 9.734 -3.160 20 H ASN 3 HN ASN 3 2.627 7.603 -0.720 21 HA ASN 3 HA ASN 3 1.385 5.352 0.245 22 HB2 ASN 3 HB2 ASN 3 3.917 5.915 0.027 23 HB3 ASN 3 HB1 ASN 3 3.771 6.461 1.694 24 HD21 ASN 3 1HD2 ASN 3 2.654 4.754 3.207 25 HD22 ASN 3 2HD2 ASN 3 3.082 3.126 2.939 26 H THR 4 HN THR 4 1.746 8.450 1.788 27 HA THR 4 HA THR 4 0.957 7.599 4.400 28 HB THR 4 HB THR 4 1.246 10.260 3.037 29 HG1 THR 4 HG1 THR 4 3.028 10.258 4.147 30 HG21 THR 4 3HG2 THR 4 -0.767 10.418 4.462 31 HG22 THR 4 1HG2 THR 4 0.585 11.344 5.157 32 HG23 THR 4 2HG2 THR 4 0.157 9.754 5.830 33 H ALA 5 HN ALA 5 -0.759 9.094 1.650 34 HA ALA 5 HA ALA 5 -3.271 8.870 3.153 35 HB1 ALA 5 HB1 ALA 5 -4.219 10.299 1.382 36 HB2 ALA 5 HB2 ALA 5 -2.649 10.274 0.543 37 HB3 ALA 5 HB3 ALA 5 -2.790 11.037 2.145 38 H THR 6 HN THR 6 -2.571 8.442 -0.345 39 HA THR 6 HA THR 6 -4.615 6.342 -0.366 40 HB THR 6 HB THR 6 -4.722 6.667 -2.731 41 HG1 THR 6 HG1 THR 6 -3.058 8.526 -3.312 42 HG21 THR 6 3HG2 THR 6 -5.806 8.403 -1.344 43 HG22 THR 6 1HG2 THR 6 -5.184 9.091 -2.863 44 HG23 THR 6 2HG2 THR 6 -4.292 9.338 -1.343 45 H CYS 7 HN CYS 7 -1.412 6.722 -1.959 46 HA CYS 7 HA CYS 7 -1.111 4.119 -2.794 47 HB2 CYS 7 HB2 CYS 7 1.034 5.970 -1.745 48 HB3 CYS 7 HB1 CYS 7 1.350 4.482 -2.627 49 H ALA 8 HN ALA 8 -1.498 5.148 0.350 50 HA ALA 8 HA ALA 8 0.161 3.369 1.799 51 HB1 ALA 8 HB1 ALA 8 -1.351 3.840 3.694 52 HB2 ALA 8 HB2 ALA 8 -2.500 4.609 2.574 53 HB3 ALA 8 HB3 ALA 8 -0.895 5.331 2.837 54 H THR 9 HN THR 9 -2.818 2.910 0.093 55 HA THR 9 HA THR 9 -3.408 0.389 1.429 56 HB THR 9 HB THR 9 -4.846 1.959 -0.713 57 HG1 THR 9 HG1 THR 9 -6.024 2.624 0.901 58 HG21 THR 9 3HG2 THR 9 -5.107 -0.467 -1.106 59 HG22 THR 9 1HG2 THR 9 -6.626 0.255 -0.524 60 HG23 THR 9 2HG2 THR 9 -5.603 -0.683 0.589 61 H GLN 10 HN GLN 10 -1.913 1.721 -1.257 62 HA GLN 10 HA GLN 10 -2.038 -0.454 -3.077 63 HB2 GLN 10 HB2 GLN 10 -1.618 1.641 -4.054 64 HB3 GLN 10 HB1 GLN 10 -0.398 2.056 -2.850 65 HG2 GLN 10 HG2 GLN 10 1.241 0.918 -3.923 66 HG3 GLN 10 HG1 GLN 10 0.147 -0.379 -4.386 67 HE21 GLN 10 1HE2 GLN 10 1.772 2.422 -5.540 68 HE22 GLN 10 2HE2 GLN 10 0.982 2.529 -7.047 69 H ARG 11 HN ARG 11 0.510 0.805 -0.943 70 HA ARG 11 HA ARG 11 2.298 -1.374 -1.445 71 HB2 ARG 11 HB2 ARG 11 2.469 1.120 -0.184 72 HB3 ARG 11 HB1 ARG 11 2.710 -0.052 1.112 73 HG2 ARG 11 HG2 ARG 11 4.873 0.396 0.157 74 HG3 ARG 11 HG1 ARG 11 4.392 -1.213 -0.382 75 HD2 ARG 11 HD2 ARG 11 4.582 -0.553 -2.519 76 HD3 ARG 11 HD1 ARG 11 3.349 0.675 -2.250 77 HE ARG 11 HE ARG 11 6.103 1.303 -1.447 78 HH11 ARG 11 1HH2 ARG 11 3.433 1.669 -3.622 79 HH12 ARG 11 2HH2 ARG 11 4.057 3.105 -4.363 80 HH21 ARG 11 1HH1 ARG 11 6.924 3.185 -2.415 81 HH22 ARG 11 2HH1 ARG 11 6.032 3.966 -3.678 82 H LEU 12 HN LEU 12 -0.259 -0.664 0.778 83 HA LEU 12 HA LEU 12 0.290 -2.694 2.661 84 HB2 LEU 12 HB2 LEU 12 -1.161 -1.270 3.645 85 HB3 LEU 12 HB1 LEU 12 -1.854 -0.794 2.105 86 HG LEU 12 HG LEU 12 -3.179 -2.856 2.030 87 HD11 LEU 12 1HD1 LEU 12 -3.173 -4.391 3.962 88 HD12 LEU 12 2HD1 LEU 12 -1.891 -3.418 4.721 89 HD13 LEU 12 3HD1 LEU 12 -1.563 -4.299 3.209 90 HD21 LEU 12 3HD2 LEU 12 -3.394 -1.424 4.708 91 HD22 LEU 12 1HD2 LEU 12 -4.679 -2.392 3.946 92 HD23 LEU 12 2HD2 LEU 12 -4.133 -0.879 3.183 93 H ALA 13 HN ALA 13 -1.626 -2.537 -0.268 94 HA ALA 13 HA ALA 13 -2.744 -5.132 -0.019 95 HB1 ALA 13 HB1 ALA 13 -3.528 -4.784 -2.330 96 HB2 ALA 13 HB2 ALA 13 -2.528 -3.315 -2.427 97 HB3 ALA 13 HB3 ALA 13 -3.907 -3.380 -1.304 98 H ASN 14 HN ASN 14 -0.045 -3.657 -1.354 99 HA ASN 14 HA ASN 14 0.833 -5.572 -3.137 100 HB2 ASN 14 HB2 ASN 14 1.807 -3.313 -2.970 101 HB3 ASN 14 HB1 ASN 14 2.548 -3.764 -1.436 102 HD21 ASN 14 1HD2 ASN 14 4.718 -3.459 -2.388 103 HD22 ASN 14 2HD2 ASN 14 5.355 -4.616 -3.467 104 H PHE 15 HN PHE 15 0.863 -5.533 0.315 105 HA PHE 15 HA PHE 15 2.749 -7.778 0.473 106 HB2 PHE 15 HB2 PHE 15 3.187 -7.002 2.556 107 HB3 PHE 15 HB1 PHE 15 2.286 -5.567 2.080 108 HD1 PHE 15 HD1 PHE 15 1.619 -9.048 3.365 109 HD2 PHE 15 HD2 PHE 15 0.489 -4.907 3.429 110 HE1 PHE 15 HE1 PHE 15 -0.095 -9.542 5.076 111 HE2 PHE 15 HE2 PHE 15 -1.225 -5.416 5.157 112 HZ PHE 15 HZ PHE 15 -1.514 -7.728 5.974 113 H LEU 16 HN LEU 16 -0.524 -6.869 0.758 114 HA LEU 16 HA LEU 16 -1.397 -9.412 1.844 115 HB2 LEU 16 HB2 LEU 16 -2.380 -7.637 2.935 116 HB3 LEU 16 HB1 LEU 16 -2.441 -6.648 1.495 117 HG LEU 16 HG LEU 16 -4.104 -9.143 1.698 118 HD11 LEU 16 1HD1 LEU 16 -5.936 -7.713 2.559 119 HD12 LEU 16 2HD1 LEU 16 -4.810 -6.338 2.651 120 HD13 LEU 16 3HD1 LEU 16 -4.569 -7.758 3.697 121 HD21 LEU 16 3HD2 LEU 16 -4.385 -6.494 0.208 122 HD22 LEU 16 1HD2 LEU 16 -5.492 -7.881 0.071 123 HD23 LEU 16 2HD2 LEU 16 -3.814 -8.021 -0.507 124 H VAL 17 HN VAL 17 -0.833 -8.063 -1.166 125 HA VAL 17 HA VAL 17 -3.133 -9.122 -2.505 126 HB VAL 17 HB VAL 17 -2.001 -7.163 -3.425 127 HG11 VAL 17 1HG1 VAL 17 0.250 -7.395 -4.427 128 HG12 VAL 17 2HG1 VAL 17 0.327 -9.078 -3.852 129 HG13 VAL 17 3HG1 VAL 17 0.291 -7.738 -2.682 130 HG21 VAL 17 3HG2 VAL 17 -1.708 -9.634 -5.180 131 HG22 VAL 17 1HG2 VAL 17 -1.787 -7.954 -5.762 132 HG23 VAL 17 2HG2 VAL 17 -3.200 -8.687 -4.966 133 H HIS 18 HN HIS 18 0.149 -10.172 -1.864 134 HA HIS 18 HA HIS 18 0.010 -12.443 -3.645 135 HB2 HIS 18 HB2 HIS 18 1.998 -11.617 -1.525 136 HB3 HIS 18 HB1 HIS 18 2.175 -13.063 -2.519 137 HD2 HIS 18 HD2 HIS 18 2.767 -9.249 -2.791 138 HE1 HIS 18 HE1 HIS 18 3.292 -10.847 -6.663 139 HE2 HIS 18 HE2 HIS 18 3.583 -8.775 -5.225 140 H SER 19 HN SER 19 -0.210 -11.903 -0.143 141 HA SER 19 HA SER 19 -0.285 -14.533 0.742 142 HB2 SER 19 HB2 SER 19 -2.098 -13.334 2.392 143 HB3 SER 19 HB1 SER 19 -0.351 -13.211 2.578 144 HG SER 19 HG SER 19 -0.641 -11.163 2.257 145 HN1 NH2 20 H1 NH2 20 -3.955 -15.285 0.730 146 HN2 NH2 20 H2 NH2 20 -2.823 -14.962 1.953 Start of MODEL 15 1 H1 LYS 1 HT1 LYS 1 4.258 10.489 1.266 2 H2 LYS 1 HT2 LYS 1 2.983 11.564 1.591 3 H3 LYS 1 HT3 LYS 1 4.530 12.161 1.220 4 HA LYS 1 HA LYS 1 3.354 12.447 -0.749 5 HB2 LYS 1 HB2 LYS 1 5.566 11.160 -0.887 6 HB3 LYS 1 HB1 LYS 1 4.586 9.706 -1.093 7 HG2 LYS 1 HG2 LYS 1 3.385 11.192 -2.941 8 HG3 LYS 1 HG1 LYS 1 4.934 12.034 -2.941 9 HD2 LYS 1 HD2 LYS 1 5.743 9.415 -2.953 10 HD3 LYS 1 HD1 LYS 1 4.266 9.331 -3.914 11 HE2 LYS 1 HE2 LYS 1 5.198 11.381 -5.180 12 HE3 LYS 1 HE1 LYS 1 6.741 10.977 -4.429 13 HZ1 LYS 1 HZ1 LYS 1 5.685 9.869 -6.708 14 HZ2 LYS 1 HZ2 LYS 1 5.486 8.671 -5.520 15 HZ3 LYS 1 HZ3 LYS 1 7.028 9.308 -5.838 16 H CYS 2 HN CYS 2 3.022 9.598 -2.114 17 HA CYS 2 HA CYS 2 0.151 9.568 -1.877 18 HB2 CYS 2 HB2 CYS 2 1.507 9.071 -3.981 19 HB3 CYS 2 HB1 CYS 2 1.876 7.508 -3.254 20 H ASN 3 HN ASN 3 2.733 7.210 -1.164 21 HA ASN 3 HA ASN 3 1.291 5.142 -0.082 22 HB2 ASN 3 HB2 ASN 3 3.362 5.050 1.577 23 HB3 ASN 3 HB1 ASN 3 3.540 4.670 -0.137 24 HD21 ASN 3 1HD2 ASN 3 5.260 5.746 -1.096 25 HD22 ASN 3 2HD2 ASN 3 5.854 7.268 -0.608 26 H THR 4 HN THR 4 1.879 8.284 1.302 27 HA THR 4 HA THR 4 1.151 7.603 3.976 28 HB THR 4 HB THR 4 1.411 10.210 2.492 29 HG1 THR 4 HG1 THR 4 3.362 9.731 3.106 30 HG21 THR 4 3HG2 THR 4 -0.414 10.446 4.140 31 HG22 THR 4 1HG2 THR 4 1.033 11.345 4.654 32 HG23 THR 4 2HG2 THR 4 0.647 9.778 5.402 33 H ALA 5 HN ALA 5 -0.667 8.973 1.220 34 HA ALA 5 HA ALA 5 -3.077 8.985 2.898 35 HB1 ALA 5 HB1 ALA 5 -4.095 10.290 1.070 36 HB2 ALA 5 HB2 ALA 5 -2.589 10.126 0.135 37 HB3 ALA 5 HB3 ALA 5 -2.592 11.032 1.667 38 H THR 6 HN THR 6 -2.657 8.239 -0.589 39 HA THR 6 HA THR 6 -4.727 6.183 -0.271 40 HB THR 6 HB THR 6 -3.538 7.423 -2.758 41 HG1 THR 6 HG1 THR 6 -6.151 7.801 -2.354 42 HG21 THR 6 3HG2 THR 6 -4.304 5.107 -3.143 43 HG22 THR 6 1HG2 THR 6 -5.386 6.278 -3.932 44 HG23 THR 6 2HG2 THR 6 -5.873 5.507 -2.404 45 H CYS 7 HN CYS 7 -1.673 6.434 -2.124 46 HA CYS 7 HA CYS 7 -1.411 3.783 -2.789 47 HB2 CYS 7 HB2 CYS 7 0.785 5.731 -2.080 48 HB3 CYS 7 HB1 CYS 7 1.043 4.186 -2.883 49 H ALA 8 HN ALA 8 -1.586 5.000 0.292 50 HA ALA 8 HA ALA 8 0.238 3.406 1.738 51 HB1 ALA 8 HB1 ALA 8 -1.201 3.886 3.687 52 HB2 ALA 8 HB2 ALA 8 -2.457 4.512 2.593 53 HB3 ALA 8 HB3 ALA 8 -0.893 5.351 2.725 54 H THR 9 HN THR 9 -2.806 2.646 0.238 55 HA THR 9 HA THR 9 -3.111 0.170 1.762 56 HB THR 9 HB THR 9 -5.246 0.936 1.437 57 HG1 THR 9 HG1 THR 9 -4.529 -0.468 -0.899 58 HG21 THR 9 3HG2 THR 9 -4.509 2.995 0.286 59 HG22 THR 9 1HG2 THR 9 -5.945 2.299 -0.502 60 HG23 THR 9 2HG2 THR 9 -4.336 2.079 -1.229 61 H GLN 10 HN GLN 10 -1.884 1.409 -1.093 62 HA GLN 10 HA GLN 10 -1.959 -0.878 -2.776 63 HB2 GLN 10 HB2 GLN 10 -1.705 1.103 -3.938 64 HB3 GLN 10 HB1 GLN 10 -0.617 1.784 -2.742 65 HG2 GLN 10 HG2 GLN 10 0.581 1.251 -4.788 66 HG3 GLN 10 HG1 GLN 10 1.169 0.263 -3.462 67 HE21 GLN 10 1HE2 GLN 10 1.827 -0.987 -5.657 68 HE22 GLN 10 2HE2 GLN 10 0.715 -2.186 -6.139 69 H ARG 11 HN ARG 11 0.612 0.685 -0.880 70 HA ARG 11 HA ARG 11 2.541 -1.360 -1.309 71 HB2 ARG 11 HB2 ARG 11 2.242 0.994 0.480 72 HB3 ARG 11 HB1 ARG 11 3.294 -0.293 1.070 73 HG2 ARG 11 HG2 ARG 11 3.607 0.581 -1.773 74 HG3 ARG 11 HG1 ARG 11 4.236 1.634 -0.507 75 HD2 ARG 11 HD2 ARG 11 5.734 0.004 0.277 76 HD3 ARG 11 HD1 ARG 11 4.852 -1.312 -0.488 77 HE ARG 11 HE ARG 11 5.655 -0.332 -2.663 78 HH11 ARG 11 1HH2 ARG 11 7.328 0.254 0.327 79 HH12 ARG 11 2HH2 ARG 11 8.853 0.543 -0.438 80 HH21 ARG 11 1HH1 ARG 11 7.655 0.048 -3.651 81 HH22 ARG 11 2HH1 ARG 11 9.039 0.426 -2.679 82 H LEU 12 HN LEU 12 0.072 -0.695 1.078 83 HA LEU 12 HA LEU 12 0.686 -2.872 2.781 84 HB2 LEU 12 HB2 LEU 12 -0.548 -1.375 3.968 85 HB3 LEU 12 HB1 LEU 12 -1.453 -0.862 2.554 86 HG LEU 12 HG LEU 12 -2.775 -2.949 2.638 87 HD11 LEU 12 1HD1 LEU 12 -2.535 -4.450 4.580 88 HD12 LEU 12 2HD1 LEU 12 -1.171 -3.469 5.165 89 HD13 LEU 12 3HD1 LEU 12 -1.025 -4.378 3.642 90 HD21 LEU 12 3HD2 LEU 12 -2.651 -1.469 5.292 91 HD22 LEU 12 1HD2 LEU 12 -4.022 -2.445 4.712 92 HD23 LEU 12 2HD2 LEU 12 -3.570 -0.949 3.860 93 H ALA 13 HN ALA 13 -1.470 -2.398 0.063 94 HA ALA 13 HA ALA 13 -2.743 -4.914 0.227 95 HB1 ALA 13 HB1 ALA 13 -3.659 -4.371 -1.992 96 HB2 ALA 13 HB2 ALA 13 -2.561 -2.973 -2.079 97 HB3 ALA 13 HB3 ALA 13 -3.860 -3.009 -0.863 98 H ASN 14 HN ASN 14 -0.050 -3.538 -1.214 99 HA ASN 14 HA ASN 14 0.585 -5.410 -3.149 100 HB2 ASN 14 HB2 ASN 14 1.731 -3.249 -2.998 101 HB3 ASN 14 HB1 ASN 14 2.487 -3.755 -1.488 102 HD21 ASN 14 1HD2 ASN 14 4.600 -4.430 -1.822 103 HD22 ASN 14 2HD2 ASN 14 5.156 -5.248 -3.212 104 H PHE 15 HN PHE 15 1.002 -5.417 0.294 105 HA PHE 15 HA PHE 15 2.585 -7.888 0.227 106 HB2 PHE 15 HB2 PHE 15 3.453 -7.113 2.161 107 HB3 PHE 15 HB1 PHE 15 2.521 -5.637 1.924 108 HD1 PHE 15 HD2 PHE 15 2.234 -9.113 3.291 109 HD2 PHE 15 HD1 PHE 15 0.817 -5.064 3.433 110 HE1 PHE 15 HE2 PHE 15 0.830 -9.668 5.256 111 HE2 PHE 15 HE1 PHE 15 -0.584 -5.626 5.406 112 HZ PHE 15 HZ PHE 15 -0.573 -7.928 6.316 113 H LEU 16 HN LEU 16 -0.509 -6.811 0.196 114 HA LEU 16 HA LEU 16 -1.668 -9.050 1.686 115 HB2 LEU 16 HB2 LEU 16 -2.208 -6.387 1.646 116 HB3 LEU 16 HB1 LEU 16 -3.363 -6.977 0.462 117 HG LEU 16 HG LEU 16 -3.824 -8.789 2.353 118 HD11 LEU 16 1HD1 LEU 16 -3.586 -7.754 4.595 119 HD12 LEU 16 2HD1 LEU 16 -2.796 -6.342 3.854 120 HD13 LEU 16 3HD1 LEU 16 -1.999 -7.933 3.810 121 HD21 LEU 16 3HD2 LEU 16 -4.792 -5.900 2.466 122 HD22 LEU 16 1HD2 LEU 16 -5.630 -7.301 3.176 123 HD23 LEU 16 2HD2 LEU 16 -5.456 -7.169 1.409 124 H VAL 17 HN VAL 17 -1.029 -7.830 -1.458 125 HA VAL 17 HA VAL 17 -3.123 -9.171 -2.843 126 HB VAL 17 HB VAL 17 -1.516 -7.184 -3.566 127 HG11 VAL 17 1HG1 VAL 17 0.208 -7.992 -5.146 128 HG12 VAL 17 2HG1 VAL 17 -0.173 -9.671 -4.697 129 HG13 VAL 17 3HG1 VAL 17 0.534 -8.566 -3.494 130 HG21 VAL 17 3HG2 VAL 17 -2.533 -9.338 -5.464 131 HG22 VAL 17 1HG2 VAL 17 -2.141 -7.662 -5.916 132 HG23 VAL 17 2HG2 VAL 17 -3.497 -7.992 -4.811 133 H HIS 18 HN HIS 18 0.286 -9.893 -2.199 134 HA HIS 18 HA HIS 18 0.350 -12.342 -3.649 135 HB2 HIS 18 HB2 HIS 18 2.081 -11.115 -1.513 136 HB3 HIS 18 HB1 HIS 18 2.370 -12.762 -2.076 137 HD2 HIS 18 HD2 HIS 18 2.774 -9.092 -3.362 138 HE1 HIS 18 HE1 HIS 18 4.174 -11.677 -6.391 139 HE2 HIS 18 HE2 HIS 18 4.014 -9.253 -5.655 140 H SER 19 HN SER 19 -0.727 -11.435 -0.469 141 HA SER 19 HA SER 19 -1.672 -14.173 -0.027 142 HB2 SER 19 HB2 SER 19 -0.872 -14.016 2.374 143 HB3 SER 19 HB1 SER 19 0.391 -14.248 1.170 144 HG SER 19 HG SER 19 -0.184 -12.069 2.779 145 HN1 NH2 20 H1 NH2 20 -3.309 -11.641 2.626 146 HN2 NH2 20 H2 NH2 20 -1.715 -12.204 2.774 Start of MODEL 16 1 H1 LYS 1 HT1 LYS 1 3.323 13.003 0.527 2 H2 LYS 1 HT2 LYS 1 2.485 12.729 -0.925 3 H3 LYS 1 HT3 LYS 1 4.150 13.062 -0.952 4 HA LYS 1 HA LYS 1 4.415 10.863 -1.064 5 HB2 LYS 1 HB2 LYS 1 4.138 11.703 1.699 6 HB3 LYS 1 HB1 LYS 1 3.659 10.016 1.512 7 HG2 LYS 1 HG2 LYS 1 5.792 9.600 0.270 8 HG3 LYS 1 HG1 LYS 1 6.279 11.259 0.626 9 HD2 LYS 1 HD2 LYS 1 6.583 10.832 2.880 10 HD3 LYS 1 HD1 LYS 1 5.396 9.527 2.901 11 HE2 LYS 1 HE2 LYS 1 8.163 9.414 1.665 12 HE3 LYS 1 HE1 LYS 1 7.638 8.584 3.131 13 HZ1 LYS 1 HZ1 LYS 1 7.114 6.913 1.779 14 HZ2 LYS 1 HZ2 LYS 1 7.233 7.875 0.383 15 HZ3 LYS 1 HZ3 LYS 1 5.792 7.852 1.283 16 H CYS 2 HN CYS 2 3.281 9.293 -2.018 17 HA CYS 2 HA CYS 2 0.415 9.255 -1.900 18 HB2 CYS 2 HB2 CYS 2 1.963 8.620 -3.878 19 HB3 CYS 2 HB1 CYS 2 2.099 7.056 -3.074 20 H ASN 3 HN ASN 3 2.870 6.792 -1.068 21 HA ASN 3 HA ASN 3 1.295 4.868 0.074 22 HB2 ASN 3 HB2 ASN 3 4.054 5.854 0.723 23 HB3 ASN 3 HB1 ASN 3 3.316 4.597 1.715 24 HD21 ASN 3 1HD2 ASN 3 5.447 4.826 -0.720 25 HD22 ASN 3 2HD2 ASN 3 5.057 3.427 -1.614 26 H THR 4 HN THR 4 2.124 7.993 1.384 27 HA THR 4 HA THR 4 1.303 7.464 4.065 28 HB THR 4 HB THR 4 1.644 10.067 2.563 29 HG1 THR 4 HG1 THR 4 3.551 8.923 2.813 30 HG21 THR 4 3HG2 THR 4 0.126 10.322 4.498 31 HG22 THR 4 1HG2 THR 4 1.693 11.107 4.805 32 HG23 THR 4 2HG2 THR 4 1.331 9.527 5.540 33 H ALA 5 HN ALA 5 -0.344 8.963 1.264 34 HA ALA 5 HA ALA 5 -2.769 9.213 2.901 35 HB1 ALA 5 HB1 ALA 5 -3.626 10.601 1.051 36 HB2 ALA 5 HB2 ALA 5 -2.130 10.284 0.141 37 HB3 ALA 5 HB3 ALA 5 -2.067 11.196 1.668 38 H THR 6 HN THR 6 -2.359 8.396 -0.571 39 HA THR 6 HA THR 6 -4.652 6.589 -0.289 40 HB THR 6 HB THR 6 -3.259 7.697 -2.728 41 HG1 THR 6 HG1 THR 6 -5.028 8.699 -1.096 42 HG21 THR 6 3HG2 THR 6 -4.157 5.437 -3.160 43 HG22 THR 6 1HG2 THR 6 -5.118 6.678 -3.999 44 HG23 THR 6 2HG2 THR 6 -5.731 5.941 -2.500 45 H CYS 7 HN CYS 7 -1.533 6.448 -2.051 46 HA CYS 7 HA CYS 7 -1.590 3.784 -2.689 47 HB2 CYS 7 HB2 CYS 7 0.799 5.468 -1.947 48 HB3 CYS 7 HB1 CYS 7 0.915 3.863 -2.661 49 H ALA 8 HN ALA 8 -1.653 5.046 0.391 50 HA ALA 8 HA ALA 8 -0.089 3.346 1.941 51 HB1 ALA 8 HB1 ALA 8 -1.676 3.824 3.772 52 HB2 ALA 8 HB2 ALA 8 -2.827 4.487 2.588 53 HB3 ALA 8 HB3 ALA 8 -1.265 5.295 2.859 54 H THR 9 HN THR 9 -3.016 2.652 0.193 55 HA THR 9 HA THR 9 -3.464 0.156 1.637 56 HB THR 9 HB THR 9 -4.987 1.143 -0.767 57 HG1 THR 9 HG1 THR 9 -5.156 1.860 1.951 58 HG21 THR 9 3HG2 THR 9 -5.335 -1.203 -0.069 59 HG22 THR 9 1HG2 THR 9 -6.788 -0.221 0.233 60 HG23 THR 9 2HG2 THR 9 -5.708 -0.650 1.581 61 H GLN 10 HN GLN 10 -1.988 1.426 -1.084 62 HA GLN 10 HA GLN 10 -1.963 -0.824 -2.814 63 HB2 GLN 10 HB2 GLN 10 -1.524 1.730 -3.215 64 HB3 GLN 10 HB1 GLN 10 0.138 1.306 -2.831 65 HG2 GLN 10 HG2 GLN 10 -1.454 -0.260 -4.851 66 HG3 GLN 10 HG1 GLN 10 -0.615 1.220 -5.294 67 HE21 GLN 10 1HE2 GLN 10 0.006 -1.594 -6.143 68 HE22 GLN 10 2HE2 GLN 10 1.617 -1.865 -5.651 69 H ARG 11 HN ARG 11 0.482 0.654 -0.699 70 HA ARG 11 HA ARG 11 2.403 -1.424 -1.032 71 HB2 ARG 11 HB2 ARG 11 2.290 1.064 0.297 72 HB3 ARG 11 HB1 ARG 11 2.584 -0.136 1.555 73 HG2 ARG 11 HG2 ARG 11 4.516 -0.991 0.386 74 HG3 ARG 11 HG1 ARG 11 4.165 0.010 -1.023 75 HD2 ARG 11 HD2 ARG 11 4.246 1.890 0.961 76 HD3 ARG 11 HD1 ARG 11 5.448 0.737 1.530 77 HE ARG 11 HE ARG 11 5.601 1.702 -1.251 78 HH11 ARG 11 1HH2 ARG 11 6.841 1.535 1.981 79 HH12 ARG 11 2HH2 ARG 11 8.396 2.168 1.561 80 HH21 ARG 11 1HH1 ARG 11 7.638 2.533 -1.800 81 HH22 ARG 11 2HH1 ARG 11 8.847 2.733 -0.577 82 H LEU 12 HN LEU 12 -0.229 -0.751 1.149 83 HA LEU 12 HA LEU 12 0.229 -2.927 2.901 84 HB2 LEU 12 HB2 LEU 12 -1.116 -1.425 3.957 85 HB3 LEU 12 HB1 LEU 12 -1.882 -0.923 2.463 86 HG LEU 12 HG LEU 12 -3.198 -3.017 2.431 87 HD11 LEU 12 1HD1 LEU 12 -3.139 -4.495 4.409 88 HD12 LEU 12 2HD1 LEU 12 -1.846 -3.495 5.113 89 HD13 LEU 12 3HD1 LEU 12 -1.544 -4.422 3.624 90 HD21 LEU 12 3HD2 LEU 12 -3.338 -1.508 5.069 91 HD22 LEU 12 1HD2 LEU 12 -4.643 -2.495 4.368 92 HD23 LEU 12 2HD2 LEU 12 -4.114 -1.007 3.548 93 H ALA 13 HN ALA 13 -1.674 -2.415 0.017 94 HA ALA 13 HA ALA 13 -2.921 -4.949 -0.011 95 HB1 ALA 13 HB1 ALA 13 -3.632 -4.340 -2.289 96 HB2 ALA 13 HB2 ALA 13 -2.552 -2.928 -2.227 97 HB3 ALA 13 HB3 ALA 13 -3.958 -3.021 -1.140 98 H ASN 14 HN ASN 14 -0.123 -3.486 -1.148 99 HA ASN 14 HA ASN 14 0.720 -5.307 -3.062 100 HB2 ASN 14 HB2 ASN 14 1.799 -3.119 -2.760 101 HB3 ASN 14 HB1 ASN 14 2.445 -3.658 -1.211 102 HD21 ASN 14 1HD2 ASN 14 3.822 -5.777 -1.386 103 HD22 ASN 14 2HD2 ASN 14 4.828 -5.904 -2.757 104 H PHE 15 HN PHE 15 0.800 -5.380 0.404 105 HA PHE 15 HA PHE 15 2.435 -7.820 0.434 106 HB2 PHE 15 HB2 PHE 15 3.112 -7.084 2.455 107 HB3 PHE 15 HB1 PHE 15 2.194 -5.609 2.161 108 HD1 PHE 15 HD2 PHE 15 1.825 -9.108 3.450 109 HD2 PHE 15 HD1 PHE 15 0.336 -5.079 3.513 110 HE1 PHE 15 HE2 PHE 15 0.251 -9.714 5.261 111 HE2 PHE 15 HE1 PHE 15 -1.234 -5.695 5.334 112 HZ PHE 15 HZ PHE 15 -1.274 -8.009 6.207 113 H LEU 16 HN LEU 16 -0.668 -6.813 0.125 114 HA LEU 16 HA LEU 16 -1.905 -9.091 1.487 115 HB2 LEU 16 HB2 LEU 16 -2.505 -6.450 1.438 116 HB3 LEU 16 HB1 LEU 16 -3.519 -7.033 0.128 117 HG LEU 16 HG LEU 16 -4.220 -8.873 1.849 118 HD11 LEU 16 1HD1 LEU 16 -4.076 -8.071 4.189 119 HD12 LEU 16 2HD1 LEU 16 -3.157 -6.648 3.640 120 HD13 LEU 16 3HD1 LEU 16 -2.452 -8.276 3.490 121 HD21 LEU 16 3HD2 LEU 16 -5.027 -5.952 2.185 122 HD22 LEU 16 1HD2 LEU 16 -5.989 -7.358 2.701 123 HD23 LEU 16 2HD2 LEU 16 -5.691 -7.071 0.970 124 H VAL 17 HN VAL 17 -1.214 -7.685 -1.611 125 HA VAL 17 HA VAL 17 -3.101 -9.065 -3.165 126 HB VAL 17 HB VAL 17 -1.845 -7.118 -3.994 127 HG11 VAL 17 1HG1 VAL 17 0.514 -7.403 -4.673 128 HG12 VAL 17 2HG1 VAL 17 0.500 -9.055 -4.012 129 HG13 VAL 17 3HG1 VAL 17 0.318 -7.659 -2.923 130 HG21 VAL 17 3HG2 VAL 17 -1.341 -9.670 -5.576 131 HG22 VAL 17 1HG2 VAL 17 -1.330 -8.019 -6.241 132 HG23 VAL 17 2HG2 VAL 17 -2.841 -8.713 -5.607 133 H HIS 18 HN HIS 18 0.283 -9.819 -2.382 134 HA HIS 18 HA HIS 18 0.305 -12.291 -3.822 135 HB2 HIS 18 HB2 HIS 18 2.124 -11.142 -1.699 136 HB3 HIS 18 HB1 HIS 18 2.418 -12.690 -2.491 137 HD2 HIS 18 HD2 HIS 18 3.012 -8.952 -3.159 138 HE1 HIS 18 HE1 HIS 18 3.656 -10.934 -6.831 139 HE2 HIS 18 HE2 HIS 18 3.921 -8.732 -5.598 140 H SER 19 HN SER 19 0.265 -11.556 -0.323 141 HA SER 19 HA SER 19 -1.223 -14.066 0.096 142 HB2 SER 19 HB2 SER 19 0.152 -14.627 2.014 143 HB3 SER 19 HB1 SER 19 1.190 -14.430 0.605 144 HG SER 19 HG SER 19 1.318 -13.159 2.913 145 HN1 NH2 20 H2 NH2 20 -1.857 -12.055 3.392 146 HN2 NH2 20 H1 NH2 20 -0.614 -13.178 3.118 Start of MODEL 17 1 H1 LYS 1 HT1 LYS 1 3.756 13.167 -0.085 2 H2 LYS 1 HT2 LYS 1 3.005 12.264 -1.313 3 H3 LYS 1 HT3 LYS 1 4.701 12.301 -1.195 4 HA LYS 1 HA LYS 1 4.607 10.463 0.009 5 HB2 LYS 1 HB2 LYS 1 4.250 12.580 1.731 6 HB3 LYS 1 HB1 LYS 1 2.899 11.530 2.157 7 HG2 LYS 1 HG2 LYS 1 4.431 9.638 2.461 8 HG3 LYS 1 HG1 LYS 1 5.794 10.646 1.972 9 HD2 LYS 1 HD2 LYS 1 5.446 12.114 3.894 10 HD3 LYS 1 HD1 LYS 1 4.013 11.197 4.365 11 HE2 LYS 1 HE2 LYS 1 5.377 9.196 4.727 12 HE3 LYS 1 HE1 LYS 1 6.817 10.060 4.187 13 HZ1 LYS 1 HZ1 LYS 1 6.326 11.685 6.021 14 HZ2 LYS 1 HZ2 LYS 1 6.838 10.144 6.521 15 HZ3 LYS 1 HZ3 LYS 1 5.194 10.568 6.611 16 H CYS 2 HN CYS 2 2.934 10.077 -1.909 17 HA CYS 2 HA CYS 2 0.204 9.839 -1.499 18 HB2 CYS 2 HB2 CYS 2 1.523 9.451 -3.641 19 HB3 CYS 2 HB1 CYS 2 1.850 7.828 -3.037 20 H ASN 3 HN ASN 3 2.688 7.332 -0.963 21 HA ASN 3 HA ASN 3 1.160 5.242 -0.058 22 HB2 ASN 3 HB2 ASN 3 3.142 4.712 1.447 23 HB3 ASN 3 HB1 ASN 3 3.500 4.917 -0.268 24 HD21 ASN 3 1HD2 ASN 3 3.861 6.400 2.928 25 HD22 ASN 3 2HD2 ASN 3 4.970 7.599 2.435 26 H THR 4 HN THR 4 1.856 8.232 1.594 27 HA THR 4 HA THR 4 1.081 7.349 4.190 28 HB THR 4 HB THR 4 2.367 9.551 3.238 29 HG1 THR 4 HG1 THR 4 2.712 9.257 5.289 30 HG21 THR 4 3HG2 THR 4 0.261 10.573 2.439 31 HG22 THR 4 1HG2 THR 4 0.968 11.515 3.773 32 HG23 THR 4 2HG2 THR 4 -0.417 10.441 4.080 33 H ALA 5 HN ALA 5 -0.675 9.020 1.569 34 HA ALA 5 HA ALA 5 -3.092 8.963 3.236 35 HB1 ALA 5 HB1 ALA 5 -4.059 10.459 1.530 36 HB2 ALA 5 HB2 ALA 5 -2.556 10.329 0.586 37 HB3 ALA 5 HB3 ALA 5 -2.535 11.095 2.192 38 H THR 6 HN THR 6 -2.665 8.508 -0.298 39 HA THR 6 HA THR 6 -4.815 6.513 -0.179 40 HB THR 6 HB THR 6 -3.527 7.848 -2.565 41 HG1 THR 6 HG1 THR 6 -6.021 8.286 -1.292 42 HG21 THR 6 3HG2 THR 6 -4.515 5.644 -3.083 43 HG22 THR 6 1HG2 THR 6 -5.484 6.961 -3.786 44 HG23 THR 6 2HG2 THR 6 -6.033 6.147 -2.301 45 H CYS 7 HN CYS 7 -1.722 6.790 -1.966 46 HA CYS 7 HA CYS 7 -1.569 4.195 -2.856 47 HB2 CYS 7 HB2 CYS 7 0.690 5.999 -1.990 48 HB3 CYS 7 HB1 CYS 7 0.905 4.512 -2.908 49 H ALA 8 HN ALA 8 -1.649 5.159 0.335 50 HA ALA 8 HA ALA 8 0.081 3.413 1.667 51 HB1 ALA 8 HB1 ALA 8 -1.447 3.647 3.594 52 HB2 ALA 8 HB2 ALA 8 -2.675 4.362 2.522 53 HB3 ALA 8 HB3 ALA 8 -1.140 5.215 2.811 54 H THR 9 HN THR 9 -2.808 2.778 -0.087 55 HA THR 9 HA THR 9 -3.266 0.165 1.115 56 HB THR 9 HB THR 9 -4.886 0.473 -1.160 57 HG1 THR 9 HG1 THR 9 -5.034 2.540 -1.383 58 HG21 THR 9 3HG2 THR 9 -5.524 -0.556 0.993 59 HG22 THR 9 1HG2 THR 9 -6.687 0.703 0.513 60 HG23 THR 9 2HG2 THR 9 -5.471 1.046 1.767 61 H GLN 10 HN GLN 10 -1.623 1.657 -1.355 62 HA GLN 10 HA GLN 10 -1.544 -0.340 -3.356 63 HB2 GLN 10 HB2 GLN 10 -0.978 2.196 -3.412 64 HB3 GLN 10 HB1 GLN 10 0.621 1.682 -2.882 65 HG2 GLN 10 HG2 GLN 10 -0.681 0.325 -5.217 66 HG3 GLN 10 HG1 GLN 10 0.092 1.891 -5.432 67 HE21 GLN 10 1HE2 GLN 10 1.434 0.122 -6.858 68 HE22 GLN 10 2HE2 GLN 10 2.819 -0.481 -6.064 69 H ARG 11 HN ARG 11 0.824 0.664 -0.897 70 HA ARG 11 HA ARG 11 2.550 -1.582 -1.457 71 HB2 ARG 11 HB2 ARG 11 2.604 0.253 0.953 72 HB3 ARG 11 HB1 ARG 11 3.929 -0.727 0.322 73 HG2 ARG 11 HG2 ARG 11 3.489 0.652 -1.888 74 HG3 ARG 11 HG1 ARG 11 2.762 1.810 -0.772 75 HD2 ARG 11 HD2 ARG 11 4.889 1.662 0.600 76 HD3 ARG 11 HD1 ARG 11 5.596 0.746 -0.728 77 HE ARG 11 HE ARG 11 4.865 3.591 -0.778 78 HH11 ARG 11 1HH2 ARG 11 6.083 0.758 -2.350 79 HH12 ARG 11 2HH2 ARG 11 6.824 1.631 -3.650 80 HH21 ARG 11 1HH1 ARG 11 5.835 4.739 -2.481 81 HH22 ARG 11 2HH1 ARG 11 6.680 3.881 -3.725 82 H LEU 12 HN LEU 12 -0.039 -0.763 0.694 83 HA LEU 12 HA LEU 12 0.366 -2.833 2.582 84 HB2 LEU 12 HB2 LEU 12 -1.019 -1.297 3.511 85 HB3 LEU 12 HB1 LEU 12 -1.718 -0.870 1.963 86 HG LEU 12 HG LEU 12 -3.072 -2.925 1.977 87 HD11 LEU 12 1HD1 LEU 12 -3.095 -4.344 3.998 88 HD12 LEU 12 2HD1 LEU 12 -1.803 -3.348 4.708 89 HD13 LEU 12 3HD1 LEU 12 -1.479 -4.322 3.254 90 HD21 LEU 12 3HD2 LEU 12 -3.267 -1.335 4.564 91 HD22 LEU 12 1HD2 LEU 12 -4.564 -2.325 3.855 92 HD23 LEU 12 2HD2 LEU 12 -3.990 -0.870 3.005 93 H ALA 13 HN ALA 13 -1.497 -2.566 -0.386 94 HA ALA 13 HA ALA 13 -2.710 -5.118 -0.146 95 HB1 ALA 13 HB1 ALA 13 -3.476 -4.742 -2.460 96 HB2 ALA 13 HB2 ALA 13 -2.426 -3.308 -2.552 97 HB3 ALA 13 HB3 ALA 13 -3.810 -3.327 -1.434 98 H ASN 14 HN ASN 14 0.035 -3.733 -1.484 99 HA ASN 14 HA ASN 14 0.851 -5.722 -3.229 100 HB2 ASN 14 HB2 ASN 14 1.894 -3.517 -3.192 101 HB3 ASN 14 HB1 ASN 14 2.572 -3.854 -1.602 102 HD21 ASN 14 1HD2 ASN 14 2.374 -5.976 -4.508 103 HD22 ASN 14 2HD2 ASN 14 4.057 -6.227 -4.614 104 H PHE 15 HN PHE 15 0.898 -5.570 0.223 105 HA PHE 15 HA PHE 15 2.724 -7.856 0.444 106 HB2 PHE 15 HB2 PHE 15 3.215 -7.006 2.482 107 HB3 PHE 15 HB1 PHE 15 2.280 -5.589 2.011 108 HD1 PHE 15 HD1 PHE 15 1.763 -9.051 3.399 109 HD2 PHE 15 HD2 PHE 15 0.438 -4.967 3.334 110 HE1 PHE 15 HE1 PHE 15 0.087 -9.565 5.140 111 HE2 PHE 15 HE2 PHE 15 -1.235 -5.494 5.092 112 HZ PHE 15 HZ PHE 15 -1.409 -7.788 5.990 113 H LEU 16 HN LEU 16 -0.532 -6.904 0.565 114 HA LEU 16 HA LEU 16 -1.443 -9.405 1.757 115 HB2 LEU 16 HB2 LEU 16 -2.351 -7.609 2.859 116 HB3 LEU 16 HB1 LEU 16 -2.423 -6.618 1.422 117 HG LEU 16 HG LEU 16 -4.151 -9.066 1.681 118 HD11 LEU 16 1HD1 LEU 16 -5.913 -7.568 2.569 119 HD12 LEU 16 2HD1 LEU 16 -4.743 -6.228 2.614 120 HD13 LEU 16 3HD1 LEU 16 -4.520 -7.641 3.673 121 HD21 LEU 16 3HD2 LEU 16 -4.386 -6.426 0.167 122 HD22 LEU 16 1HD2 LEU 16 -5.536 -7.780 0.070 123 HD23 LEU 16 2HD2 LEU 16 -3.877 -7.976 -0.543 124 H VAL 17 HN VAL 17 -0.945 -8.071 -1.280 125 HA VAL 17 HA VAL 17 -3.306 -9.003 -2.576 126 HB VAL 17 HB VAL 17 -1.926 -7.209 -3.546 127 HG11 VAL 17 1HG1 VAL 17 0.247 -7.779 -4.584 128 HG12 VAL 17 2HG1 VAL 17 0.102 -9.440 -3.961 129 HG13 VAL 17 3HG1 VAL 17 0.280 -8.078 -2.830 130 HG21 VAL 17 3HG2 VAL 17 -2.028 -9.738 -5.235 131 HG22 VAL 17 1HG2 VAL 17 -1.883 -8.079 -5.863 132 HG23 VAL 17 2HG2 VAL 17 -3.365 -8.583 -5.016 133 H HIS 18 HN HIS 18 -0.052 -10.267 -2.087 134 HA HIS 18 HA HIS 18 -0.672 -12.716 -3.542 135 HB2 HIS 18 HB2 HIS 18 1.676 -13.339 -2.882 136 HB3 HIS 18 HB1 HIS 18 1.551 -11.872 -3.850 137 HD2 HIS 18 HD2 HIS 18 2.370 -9.512 -2.532 138 HE1 HIS 18 HE1 HIS 18 3.319 -11.338 1.157 139 HE2 HIS 18 HE2 HIS 18 3.485 -9.194 -0.193 140 H SER 19 HN SER 19 -0.074 -11.659 -0.215 141 HA SER 19 HA SER 19 -0.758 -14.361 0.744 142 HB2 SER 19 HB2 SER 19 1.293 -12.761 1.506 143 HB3 SER 19 HB1 SER 19 0.070 -12.282 2.679 144 HG SER 19 HG SER 19 1.280 -14.086 3.393 145 HN1 NH2 20 H2 NH2 20 -3.862 -13.455 2.080 146 HN2 NH2 20 H1 NH2 20 -2.837 -14.677 1.497 Start of MODEL 18 1 H1 LYS 1 HT1 LYS 1 4.786 10.435 -0.569 2 H2 LYS 1 HT2 LYS 1 3.988 9.670 0.722 3 H3 LYS 1 HT3 LYS 1 4.810 11.136 0.976 4 HA LYS 1 HA LYS 1 2.732 11.977 0.810 5 HB2 LYS 1 HB2 LYS 1 4.297 12.277 -1.449 6 HB3 LYS 1 HB1 LYS 1 2.753 11.750 -2.119 7 HG2 LYS 1 HG2 LYS 1 3.082 14.026 -0.143 8 HG3 LYS 1 HG1 LYS 1 2.893 14.229 -1.886 9 HD2 LYS 1 HD2 LYS 1 0.715 13.047 -1.770 10 HD3 LYS 1 HD1 LYS 1 0.898 12.910 -0.021 11 HE2 LYS 1 HE2 LYS 1 -0.429 14.841 -0.274 12 HE3 LYS 1 HE1 LYS 1 1.198 15.490 -0.069 13 HZ1 LYS 1 HZ1 LYS 1 1.274 16.207 -2.178 14 HZ2 LYS 1 HZ2 LYS 1 -0.422 16.132 -2.090 15 HZ3 LYS 1 HZ3 LYS 1 0.452 14.855 -2.794 16 H CYS 2 HN CYS 2 2.515 10.037 -2.145 17 HA CYS 2 HA CYS 2 -0.163 9.337 -1.855 18 HB2 CYS 2 HB2 CYS 2 1.449 9.069 -3.882 19 HB3 CYS 2 HB1 CYS 2 1.798 7.488 -3.183 20 H ASN 3 HN ASN 3 2.650 7.214 -1.258 21 HA ASN 3 HA ASN 3 1.383 5.032 -0.176 22 HB2 ASN 3 HB2 ASN 3 3.475 4.731 1.210 23 HB3 ASN 3 HB1 ASN 3 3.754 4.966 -0.515 24 HD21 ASN 3 1HD2 ASN 3 5.400 5.693 2.026 25 HD22 ASN 3 2HD2 ASN 3 5.801 7.331 1.771 26 H THR 4 HN THR 4 2.114 8.102 1.370 27 HA THR 4 HA THR 4 1.347 7.294 3.997 28 HB THR 4 HB THR 4 1.393 10.111 2.918 29 HG1 THR 4 HG1 THR 4 3.609 9.973 3.769 30 HG21 THR 4 3HG2 THR 4 0.428 9.800 5.169 31 HG22 THR 4 1HG2 THR 4 1.988 10.651 5.255 32 HG23 THR 4 2HG2 THR 4 1.893 8.923 5.671 33 H ALA 5 HN ALA 5 -0.355 8.956 1.340 34 HA ALA 5 HA ALA 5 -2.766 9.052 3.011 35 HB1 ALA 5 HB1 ALA 5 -3.670 10.542 1.265 36 HB2 ALA 5 HB2 ALA 5 -2.175 10.320 0.326 37 HB3 ALA 5 HB3 ALA 5 -2.118 11.128 1.911 38 H THR 6 HN THR 6 -2.364 8.468 -0.511 39 HA THR 6 HA THR 6 -4.628 6.614 -0.331 40 HB THR 6 HB THR 6 -4.760 6.829 -2.753 41 HG1 THR 6 HG1 THR 6 -2.762 8.744 -2.808 42 HG21 THR 6 3HG2 THR 6 -5.819 8.563 -1.348 43 HG22 THR 6 1HG2 THR 6 -5.217 9.254 -2.873 44 HG23 THR 6 2HG2 THR 6 -4.304 9.496 -1.364 45 H CYS 7 HN CYS 7 -1.511 6.599 -2.120 46 HA CYS 7 HA CYS 7 -1.568 3.937 -2.857 47 HB2 CYS 7 HB2 CYS 7 0.820 5.652 -2.174 48 HB3 CYS 7 HB1 CYS 7 0.932 4.074 -2.945 49 H ALA 8 HN ALA 8 -1.524 5.153 0.234 50 HA ALA 8 HA ALA 8 0.122 3.412 1.680 51 HB1 ALA 8 HB1 ALA 8 -1.321 3.947 3.610 52 HB2 ALA 8 HB2 ALA 8 -2.524 4.652 2.503 53 HB3 ALA 8 HB3 ALA 8 -0.919 5.404 2.670 54 H THR 9 HN THR 9 -2.924 2.834 0.115 55 HA THR 9 HA THR 9 -3.403 0.368 1.602 56 HB THR 9 HB THR 9 -5.459 0.219 0.272 57 HG1 THR 9 HG1 THR 9 -4.134 1.577 -1.447 58 HG21 THR 9 3HG2 THR 9 -5.465 1.612 2.314 59 HG22 THR 9 1HG2 THR 9 -6.549 2.287 1.074 60 HG23 THR 9 2HG2 THR 9 -4.950 3.017 1.349 61 H GLN 10 HN GLN 10 -2.010 1.565 -1.195 62 HA GLN 10 HA GLN 10 -2.092 -0.731 -2.873 63 HB2 GLN 10 HB2 GLN 10 -1.631 1.834 -3.340 64 HB3 GLN 10 HB1 GLN 10 0.039 1.351 -3.078 65 HG2 GLN 10 HG2 GLN 10 -1.736 -0.220 -4.934 66 HG3 GLN 10 HG1 GLN 10 -0.947 1.254 -5.480 67 HE21 GLN 10 1HE2 GLN 10 -0.423 -1.653 -6.234 68 HE22 GLN 10 2HE2 GLN 10 1.240 -1.878 -5.927 69 H ARG 11 HN ARG 11 0.432 0.789 -0.891 70 HA ARG 11 HA ARG 11 2.348 -1.286 -1.257 71 HB2 ARG 11 HB2 ARG 11 3.156 0.843 -0.510 72 HB3 ARG 11 HB1 ARG 11 2.022 0.871 0.840 73 HG2 ARG 11 HG2 ARG 11 3.184 -0.853 1.993 74 HG3 ARG 11 HG1 ARG 11 4.114 -1.291 0.558 75 HD2 ARG 11 HD2 ARG 11 4.342 1.501 1.613 76 HD3 ARG 11 HD1 ARG 11 5.190 0.212 2.460 77 HE ARG 11 HE ARG 11 5.720 0.017 -0.317 78 HH11 ARG 11 1HH2 ARG 11 6.343 1.986 2.459 79 HH12 ARG 11 2HH2 ARG 11 7.873 2.557 1.884 80 HH21 ARG 11 1HH1 ARG 11 7.728 0.761 -1.079 81 HH22 ARG 11 2HH1 ARG 11 8.658 1.862 -0.120 82 H LEU 12 HN LEU 12 -0.264 -0.642 0.955 83 HA LEU 12 HA LEU 12 0.320 -2.715 2.793 84 HB2 LEU 12 HB2 LEU 12 -1.133 -1.349 3.851 85 HB3 LEU 12 HB1 LEU 12 -1.819 -0.782 2.339 86 HG LEU 12 HG LEU 12 -3.137 -2.878 2.158 87 HD11 LEU 12 1HD1 LEU 12 -3.214 -4.403 4.101 88 HD12 LEU 12 2HD1 LEU 12 -1.960 -3.430 4.908 89 HD13 LEU 12 3HD1 LEU 12 -1.572 -4.324 3.419 90 HD21 LEU 12 3HD2 LEU 12 -3.439 -1.430 4.816 91 HD22 LEU 12 1HD2 LEU 12 -4.700 -2.393 4.010 92 HD23 LEU 12 2HD2 LEU 12 -4.114 -0.890 3.260 93 H ALA 13 HN ALA 13 -1.531 -2.469 -0.152 94 HA ALA 13 HA ALA 13 -2.672 -5.064 -0.002 95 HB1 ALA 13 HB1 ALA 13 -3.388 -4.658 -2.324 96 HB2 ALA 13 HB2 ALA 13 -2.384 -3.189 -2.357 97 HB3 ALA 13 HB3 ALA 13 -3.797 -3.276 -1.279 98 H ASN 14 HN ASN 14 0.054 -3.538 -1.216 99 HA ASN 14 HA ASN 14 1.012 -5.406 -3.011 100 HB2 ASN 14 HB2 ASN 14 1.942 -3.122 -2.720 101 HB3 ASN 14 HB1 ASN 14 2.683 -3.652 -1.214 102 HD21 ASN 14 1HD2 ASN 14 4.515 -5.119 -1.342 103 HD22 ASN 14 2HD2 ASN 14 5.303 -5.432 -2.823 104 H PHE 15 HN PHE 15 0.918 -5.443 0.441 105 HA PHE 15 HA PHE 15 2.817 -7.675 0.611 106 HB2 PHE 15 HB2 PHE 15 3.185 -6.931 2.717 107 HB3 PHE 15 HB1 PHE 15 2.250 -5.509 2.265 108 HD1 PHE 15 HD1 PHE 15 1.681 -9.048 3.431 109 HD2 PHE 15 HD2 PHE 15 0.379 -4.959 3.564 110 HE1 PHE 15 HE1 PHE 15 -0.066 -9.657 5.069 111 HE2 PHE 15 HE2 PHE 15 -1.368 -5.580 5.216 112 HZ PHE 15 HZ PHE 15 -1.588 -7.926 5.964 113 H LEU 16 HN LEU 16 -0.472 -6.816 0.721 114 HA LEU 16 HA LEU 16 -1.353 -9.403 1.712 115 HB2 LEU 16 HB2 LEU 16 -2.401 -7.694 2.841 116 HB3 LEU 16 HB1 LEU 16 -2.413 -6.638 1.449 117 HG LEU 16 HG LEU 16 -4.064 -9.149 1.473 118 HD11 LEU 16 1HD1 LEU 16 -5.940 -7.758 2.301 119 HD12 LEU 16 2HD1 LEU 16 -4.826 -6.383 2.494 120 HD13 LEU 16 3HD1 LEU 16 -4.626 -7.839 3.498 121 HD21 LEU 16 3HD2 LEU 16 -4.289 -6.449 0.068 122 HD22 LEU 16 1HD2 LEU 16 -5.382 -7.834 -0.169 123 HD23 LEU 16 2HD2 LEU 16 -3.680 -7.948 -0.674 124 H VAL 17 HN VAL 17 -0.711 -7.915 -1.216 125 HA VAL 17 HA VAL 17 -2.941 -8.927 -2.698 126 HB VAL 17 HB VAL 17 -1.703 -6.936 -3.458 127 HG11 VAL 17 1HG1 VAL 17 0.559 -7.214 -4.419 128 HG12 VAL 17 2HG1 VAL 17 0.552 -8.924 -3.929 129 HG13 VAL 17 3HG1 VAL 17 0.541 -7.644 -2.693 130 HG21 VAL 17 3HG2 VAL 17 -1.474 -9.315 -5.344 131 HG22 VAL 17 1HG2 VAL 17 -1.462 -7.602 -5.829 132 HG23 VAL 17 2HG2 VAL 17 -2.927 -8.314 -5.111 133 H HIS 18 HN HIS 18 0.274 -10.024 -1.875 134 HA HIS 18 HA HIS 18 0.305 -12.211 -3.745 135 HB2 HIS 18 HB2 HIS 18 2.014 -11.502 -1.357 136 HB3 HIS 18 HB1 HIS 18 2.274 -12.955 -2.321 137 HD2 HIS 18 HD2 HIS 18 2.769 -9.079 -2.630 138 HE1 HIS 18 HE1 HIS 18 4.219 -10.857 -6.175 139 HE2 HIS 18 HE2 HIS 18 4.067 -8.689 -4.860 140 H SER 19 HN SER 19 -0.793 -11.699 -0.475 141 HA SER 19 HA SER 19 -2.254 -14.158 -0.464 142 HB2 SER 19 HB2 SER 19 -0.607 -15.488 0.316 143 HB3 SER 19 HB1 SER 19 0.429 -14.120 0.708 144 HG SER 19 HG SER 19 -1.822 -14.971 2.220 145 HN1 NH2 20 H2 NH2 20 -2.202 -11.637 2.786 146 HN2 NH2 20 H1 NH2 20 -0.727 -12.080 2.071 Start of MODEL 19 1 H1 LYS 1 HT1 LYS 1 2.638 12.359 1.559 2 H2 LYS 1 HT2 LYS 1 1.961 12.912 0.103 3 H3 LYS 1 HT3 LYS 1 3.572 13.286 0.489 4 HA LYS 1 HA LYS 1 3.727 11.574 -1.076 5 HB2 LYS 1 HB2 LYS 1 3.993 10.632 1.781 6 HB3 LYS 1 HB1 LYS 1 4.408 9.576 0.431 7 HG2 LYS 1 HG2 LYS 1 6.434 10.561 0.392 8 HG3 LYS 1 HG1 LYS 1 5.638 12.030 -0.169 9 HD2 LYS 1 HD2 LYS 1 5.136 12.459 2.343 10 HD3 LYS 1 HD1 LYS 1 6.398 11.262 2.642 11 HE2 LYS 1 HE2 LYS 1 7.485 12.944 0.688 12 HE3 LYS 1 HE1 LYS 1 6.660 14.036 1.801 13 HZ1 LYS 1 HZ1 LYS 1 7.803 12.821 3.634 14 HZ2 LYS 1 HZ2 LYS 1 8.843 13.698 2.618 15 HZ3 LYS 1 HZ3 LYS 1 8.722 12.009 2.464 16 H CYS 2 HN CYS 2 2.775 9.928 -2.178 17 HA CYS 2 HA CYS 2 0.038 9.445 -1.922 18 HB2 CYS 2 HB2 CYS 2 1.593 9.019 -3.925 19 HB3 CYS 2 HB1 CYS 2 1.956 7.476 -3.155 20 H ASN 3 HN ASN 3 2.739 7.262 -1.078 21 HA ASN 3 HA ASN 3 1.330 5.147 -0.005 22 HB2 ASN 3 HB2 ASN 3 4.005 6.341 0.617 23 HB3 ASN 3 HB1 ASN 3 3.389 5.020 1.609 24 HD21 ASN 3 1HD2 ASN 3 3.627 2.922 0.780 25 HD22 ASN 3 2HD2 ASN 3 4.098 2.573 -0.822 26 H THR 4 HN THR 4 2.037 8.260 1.450 27 HA THR 4 HA THR 4 1.182 7.547 4.080 28 HB THR 4 HB THR 4 1.676 10.168 2.683 29 HG1 THR 4 HG1 THR 4 3.070 8.403 4.152 30 HG21 THR 4 3HG2 THR 4 -0.206 10.494 4.251 31 HG22 THR 4 1HG2 THR 4 1.272 11.280 4.853 32 HG23 THR 4 2HG2 THR 4 0.746 9.728 5.545 33 H ALA 5 HN ALA 5 -0.437 9.053 1.292 34 HA ALA 5 HA ALA 5 -2.908 9.227 2.867 35 HB1 ALA 5 HB1 ALA 5 -3.759 10.592 0.998 36 HB2 ALA 5 HB2 ALA 5 -2.230 10.327 0.128 37 HB3 ALA 5 HB3 ALA 5 -2.237 11.237 1.657 38 H THR 6 HN THR 6 -2.362 8.448 -0.587 39 HA THR 6 HA THR 6 -4.586 6.549 -0.397 40 HB THR 6 HB THR 6 -3.242 7.239 -2.972 41 HG1 THR 6 HG1 THR 6 -3.533 9.201 -1.825 42 HG21 THR 6 3HG2 THR 6 -5.088 5.599 -2.911 43 HG22 THR 6 1HG2 THR 6 -5.569 7.073 -3.785 44 HG23 THR 6 2HG2 THR 6 -6.126 6.806 -2.116 45 H CYS 7 HN CYS 7 -1.415 6.555 -2.074 46 HA CYS 7 HA CYS 7 -1.374 3.874 -2.722 47 HB2 CYS 7 HB2 CYS 7 0.940 5.684 -2.047 48 HB3 CYS 7 HB1 CYS 7 1.120 4.086 -2.761 49 H ALA 8 HN ALA 8 -1.455 5.134 0.358 50 HA ALA 8 HA ALA 8 0.244 3.489 1.847 51 HB1 ALA 8 HB1 ALA 8 -1.290 3.914 3.734 52 HB2 ALA 8 HB2 ALA 8 -2.504 4.539 2.594 53 HB3 ALA 8 HB3 ALA 8 -0.962 5.401 2.813 54 H THR 9 HN THR 9 -2.709 2.736 0.186 55 HA THR 9 HA THR 9 -3.070 0.216 1.625 56 HB THR 9 HB THR 9 -5.183 0.075 0.607 57 HG1 THR 9 HG1 THR 9 -3.927 0.954 -1.471 58 HG21 THR 9 3HG2 THR 9 -5.041 1.949 2.212 59 HG22 THR 9 1HG2 THR 9 -6.194 2.310 0.905 60 HG23 THR 9 2HG2 THR 9 -4.571 3.040 0.886 61 H GLN 10 HN GLN 10 -1.737 1.526 -1.150 62 HA GLN 10 HA GLN 10 -1.810 -0.693 -2.914 63 HB2 GLN 10 HB2 GLN 10 -1.480 1.305 -4.010 64 HB3 GLN 10 HB1 GLN 10 -0.430 1.938 -2.761 65 HG2 GLN 10 HG2 GLN 10 0.818 1.446 -4.793 66 HG3 GLN 10 HG1 GLN 10 1.372 0.444 -3.461 67 HE21 GLN 10 1HE2 GLN 10 1.183 0.041 -6.572 68 HE22 GLN 10 2HE2 GLN 10 0.474 -1.506 -6.706 69 H ARG 11 HN ARG 11 0.746 0.708 -0.877 70 HA ARG 11 HA ARG 11 2.609 -1.400 -1.377 71 HB2 ARG 11 HB2 ARG 11 3.039 0.989 -0.421 72 HB3 ARG 11 HB1 ARG 11 2.589 0.277 1.128 73 HG2 ARG 11 HG2 ARG 11 4.385 -1.542 -0.099 74 HG3 ARG 11 HG1 ARG 11 5.089 0.064 -0.291 75 HD2 ARG 11 HD2 ARG 11 4.152 -1.184 2.308 76 HD3 ARG 11 HD1 ARG 11 5.824 -0.902 1.828 77 HE ARG 11 HE ARG 11 4.443 1.553 1.738 78 HH11 ARG 11 1HH2 ARG 11 5.512 -0.860 3.975 79 HH12 ARG 11 2HH2 ARG 11 5.713 0.248 5.291 80 HH21 ARG 11 1HH1 ARG 11 4.704 3.017 3.462 81 HH22 ARG 11 2HH1 ARG 11 5.256 2.442 5.000 82 H LEU 12 HN LEU 12 0.138 -0.691 0.987 83 HA LEU 12 HA LEU 12 0.667 -2.884 2.696 84 HB2 LEU 12 HB2 LEU 12 -0.574 -1.385 3.862 85 HB3 LEU 12 HB1 LEU 12 -1.404 -0.820 2.421 86 HG LEU 12 HG LEU 12 -2.793 -2.881 2.426 87 HD11 LEU 12 1HD1 LEU 12 -2.707 -4.368 4.389 88 HD12 LEU 12 2HD1 LEU 12 -1.348 -3.423 5.042 89 HD13 LEU 12 3HD1 LEU 12 -1.144 -4.352 3.538 90 HD21 LEU 12 3HD2 LEU 12 -2.765 -1.376 5.067 91 HD22 LEU 12 1HD2 LEU 12 -4.132 -2.315 4.422 92 HD23 LEU 12 2HD2 LEU 12 -3.587 -0.844 3.581 93 H ALA 13 HN ALA 13 -1.253 -2.395 -0.147 94 HA ALA 13 HA ALA 13 -2.727 -4.798 -0.016 95 HB1 ALA 13 HB1 ALA 13 -3.410 -4.254 -2.318 96 HB2 ALA 13 HB2 ALA 13 -2.199 -2.951 -2.345 97 HB3 ALA 13 HB3 ALA 13 -3.592 -2.850 -1.241 98 H ASN 14 HN ASN 14 0.177 -3.702 -1.263 99 HA ASN 14 HA ASN 14 0.806 -5.634 -3.121 100 HB2 ASN 14 HB2 ASN 14 2.102 -3.551 -2.764 101 HB3 ASN 14 HB1 ASN 14 2.736 -4.237 -1.270 102 HD21 ASN 14 1HD2 ASN 14 4.109 -6.223 -1.483 103 HD22 ASN 14 2HD2 ASN 14 4.932 -6.514 -2.948 104 H PHE 15 HN PHE 15 0.959 -5.663 0.352 105 HA PHE 15 HA PHE 15 2.262 -8.294 0.387 106 HB2 PHE 15 HB2 PHE 15 3.114 -7.584 2.347 107 HB3 PHE 15 HB1 PHE 15 2.360 -6.021 2.045 108 HD1 PHE 15 HD2 PHE 15 1.658 -9.411 3.471 109 HD2 PHE 15 HD1 PHE 15 0.626 -5.245 3.430 110 HE1 PHE 15 HE2 PHE 15 0.108 -9.774 5.368 111 HE2 PHE 15 HE1 PHE 15 -0.922 -5.615 5.336 112 HZ PHE 15 HZ PHE 15 -1.178 -7.877 6.304 113 H LEU 16 HN LEU 16 -0.696 -6.917 0.148 114 HA LEU 16 HA LEU 16 -2.155 -8.962 1.652 115 HB2 LEU 16 HB2 LEU 16 -2.413 -6.267 1.499 116 HB3 LEU 16 HB1 LEU 16 -3.544 -6.774 0.259 117 HG LEU 16 HG LEU 16 -4.307 -8.467 2.168 118 HD11 LEU 16 1HD1 LEU 16 -4.140 -7.362 4.383 119 HD12 LEU 16 2HD1 LEU 16 -3.165 -6.063 3.657 120 HD13 LEU 16 3HD1 LEU 16 -2.523 -7.721 3.732 121 HD21 LEU 16 3HD2 LEU 16 -5.005 -5.500 2.095 122 HD22 LEU 16 1HD2 LEU 16 -6.020 -6.784 2.794 123 HD23 LEU 16 2HD2 LEU 16 -5.708 -6.752 1.043 124 H VAL 17 HN VAL 17 -1.302 -7.900 -1.518 125 HA VAL 17 HA VAL 17 -3.467 -9.190 -2.870 126 HB VAL 17 HB VAL 17 -2.143 -7.209 -3.744 127 HG11 VAL 17 1HG1 VAL 17 -0.052 -7.752 -4.952 128 HG12 VAL 17 2HG1 VAL 17 -0.160 -9.431 -4.372 129 HG13 VAL 17 3HG1 VAL 17 0.101 -8.105 -3.214 130 HG21 VAL 17 3HG2 VAL 17 -2.372 -9.681 -5.508 131 HG22 VAL 17 1HG2 VAL 17 -2.261 -8.002 -6.088 132 HG23 VAL 17 2HG2 VAL 17 -3.685 -8.531 -5.161 133 H HIS 18 HN HIS 18 -0.128 -9.993 -2.088 134 HA HIS 18 HA HIS 18 -0.228 -12.501 -3.552 135 HB2 HIS 18 HB2 HIS 18 1.852 -11.263 -1.740 136 HB3 HIS 18 HB1 HIS 18 2.045 -12.831 -2.523 137 HD2 HIS 18 HD2 HIS 18 2.649 -9.153 -3.338 138 HE1 HIS 18 HE1 HIS 18 2.558 -11.153 -7.054 139 HE2 HIS 18 HE2 HIS 18 3.137 -8.969 -5.896 140 H SER 19 HN SER 19 -0.844 -11.344 -0.351 141 HA SER 19 HA SER 19 -1.004 -12.518 1.687 142 HB2 SER 19 HB2 SER 19 -3.263 -12.348 0.983 143 HB3 SER 19 HB1 SER 19 -3.057 -13.594 -0.245 144 HG SER 19 HG SER 19 -2.368 -14.780 1.916 145 HN1 NH2 20 H1 NH2 20 1.188 -15.369 0.711 146 HN2 NH2 20 H2 NH2 20 1.247 -13.686 0.504 Start of MODEL 20 1 H1 LYS 1 HT1 LYS 1 4.795 10.332 -3.101 2 H2 LYS 1 HT2 LYS 1 4.735 11.973 -2.665 3 H3 LYS 1 HT3 LYS 1 3.296 11.109 -2.927 4 HA LYS 1 HA LYS 1 4.907 9.836 -0.958 5 HB2 LYS 1 HB2 LYS 1 3.861 12.552 -0.165 6 HB3 LYS 1 HB1 LYS 1 4.993 11.512 0.701 7 HG2 LYS 1 HG2 LYS 1 6.588 12.849 -0.216 8 HG3 LYS 1 HG1 LYS 1 6.312 11.890 -1.671 9 HD2 LYS 1 HD2 LYS 1 4.369 13.616 -2.093 10 HD3 LYS 1 HD1 LYS 1 5.293 14.635 -0.989 11 HE2 LYS 1 HE2 LYS 1 6.657 13.277 -3.308 12 HE3 LYS 1 HE1 LYS 1 5.794 14.796 -3.543 13 HZ1 LYS 1 HZ1 LYS 1 8.336 14.355 -2.379 14 HZ2 LYS 1 HZ2 LYS 1 7.313 15.124 -1.262 15 HZ3 LYS 1 HZ3 LYS 1 7.588 15.821 -2.788 16 H CYS 2 HN CYS 2 2.479 9.586 -2.598 17 HA CYS 2 HA CYS 2 0.149 10.115 -1.104 18 HB2 CYS 2 HB2 CYS 2 -0.766 8.130 -2.523 19 HB3 CYS 2 HB1 CYS 2 -0.280 9.616 -3.334 20 H ASN 3 HN ASN 3 2.593 7.704 -0.737 21 HA ASN 3 HA ASN 3 1.357 5.541 0.400 22 HB2 ASN 3 HB2 ASN 3 3.614 5.217 0.437 23 HB3 ASN 3 HB1 ASN 3 3.956 6.902 0.821 24 HD21 ASN 3 1HD2 ASN 3 4.540 7.332 2.960 25 HD22 ASN 3 2HD2 ASN 3 4.304 6.256 4.261 26 H THR 4 HN THR 4 1.628 8.759 1.664 27 HA THR 4 HA THR 4 0.890 8.141 4.350 28 HB THR 4 HB THR 4 0.429 10.802 3.029 29 HG1 THR 4 HG1 THR 4 2.885 9.739 3.970 30 HG21 THR 4 3HG2 THR 4 -0.278 10.490 5.373 31 HG22 THR 4 1HG2 THR 4 1.093 11.620 5.263 32 HG23 THR 4 2HG2 THR 4 1.362 9.942 5.791 33 H ALA 5 HN ALA 5 -0.937 9.296 1.500 34 HA ALA 5 HA ALA 5 -3.405 9.063 3.072 35 HB1 ALA 5 HB1 ALA 5 -4.464 10.304 1.221 36 HB2 ALA 5 HB2 ALA 5 -2.909 10.303 0.355 37 HB3 ALA 5 HB3 ALA 5 -3.066 11.169 1.902 38 H THR 6 HN THR 6 -2.760 8.405 -0.403 39 HA THR 6 HA THR 6 -4.690 6.207 -0.216 40 HB THR 6 HB THR 6 -4.006 6.393 -2.866 41 HG1 THR 6 HG1 THR 6 -2.731 8.276 -2.134 42 HG21 THR 6 3HG2 THR 6 -6.281 6.324 -1.905 43 HG22 THR 6 1HG2 THR 6 -6.122 7.648 -3.083 44 HG23 THR 6 2HG2 THR 6 -6.087 8.000 -1.339 45 H CYS 7 HN CYS 7 -1.543 6.635 -1.897 46 HA CYS 7 HA CYS 7 -1.093 4.046 -2.632 47 HB2 CYS 7 HB2 CYS 7 0.893 6.061 -1.604 48 HB3 CYS 7 HB1 CYS 7 1.369 4.526 -2.314 49 H ALA 8 HN ALA 8 -1.590 5.088 0.501 50 HA ALA 8 HA ALA 8 0.121 3.383 1.979 51 HB1 ALA 8 HB1 ALA 8 -1.425 3.811 3.857 52 HB2 ALA 8 HB2 ALA 8 -2.588 4.535 2.721 53 HB3 ALA 8 HB3 ALA 8 -1.010 5.311 2.995 54 H THR 9 HN THR 9 -2.812 2.798 0.225 55 HA THR 9 HA THR 9 -3.329 0.261 1.581 56 HB THR 9 HB THR 9 -4.765 1.582 -0.731 57 HG1 THR 9 HG1 THR 9 -5.482 1.373 2.001 58 HG21 THR 9 3HG2 THR 9 -5.051 -0.870 -0.670 59 HG22 THR 9 1HG2 THR 9 -6.558 -0.038 -0.221 60 HG23 THR 9 2HG2 THR 9 -5.535 -0.766 1.039 61 H GLN 10 HN GLN 10 -1.796 1.589 -1.079 62 HA GLN 10 HA GLN 10 -1.786 -0.604 -2.884 63 HB2 GLN 10 HB2 GLN 10 -1.403 1.449 -3.891 64 HB3 GLN 10 HB1 GLN 10 -0.355 2.002 -2.597 65 HG2 GLN 10 HG2 GLN 10 0.947 1.555 -4.581 66 HG3 GLN 10 HG1 GLN 10 1.386 0.405 -3.331 67 HE21 GLN 10 1HE2 GLN 10 1.956 -0.341 -5.946 68 HE22 GLN 10 2HE2 GLN 10 0.865 -1.547 -6.465 69 H ARG 11 HN ARG 11 0.631 0.756 -0.663 70 HA ARG 11 HA ARG 11 2.526 -1.344 -1.067 71 HB2 ARG 11 HB2 ARG 11 2.723 1.100 0.038 72 HB3 ARG 11 HB1 ARG 11 2.484 0.156 1.507 73 HG2 ARG 11 HG2 ARG 11 4.373 -1.277 0.950 74 HG3 ARG 11 HG1 ARG 11 4.571 -0.464 -0.603 75 HD2 ARG 11 HD2 ARG 11 4.579 1.263 1.818 76 HD3 ARG 11 HD1 ARG 11 5.985 0.228 1.580 77 HE ARG 11 HE ARG 11 5.158 1.795 -0.736 78 HH11 ARG 11 1HH2 ARG 11 7.162 1.476 2.065 79 HH12 ARG 11 2HH2 ARG 11 8.359 2.595 1.507 80 HH21 ARG 11 1HH1 ARG 11 6.723 3.266 -1.474 81 HH22 ARG 11 2HH1 ARG 11 8.112 3.608 -0.499 82 H LEU 12 HN LEU 12 -0.140 -0.714 1.086 83 HA LEU 12 HA LEU 12 0.339 -2.855 2.868 84 HB2 LEU 12 HB2 LEU 12 -1.086 -1.459 3.923 85 HB3 LEU 12 HB1 LEU 12 -1.756 -0.869 2.412 86 HG LEU 12 HG LEU 12 -3.112 -2.928 2.205 87 HD11 LEU 12 1HD1 LEU 12 -3.198 -4.507 4.100 88 HD12 LEU 12 2HD1 LEU 12 -1.922 -3.580 4.924 89 HD13 LEU 12 3HD1 LEU 12 -1.562 -4.434 3.405 90 HD21 LEU 12 3HD2 LEU 12 -3.369 -1.554 4.907 91 HD22 LEU 12 1HD2 LEU 12 -4.653 -2.473 4.086 92 HD23 LEU 12 2HD2 LEU 12 -4.050 -0.957 3.375 93 H ALA 13 HN ALA 13 -1.444 -2.510 -0.117 94 HA ALA 13 HA ALA 13 -2.677 -5.060 -0.019 95 HB1 ALA 13 HB1 ALA 13 -3.326 -4.604 -2.351 96 HB2 ALA 13 HB2 ALA 13 -2.265 -3.174 -2.345 97 HB3 ALA 13 HB3 ALA 13 -3.703 -3.221 -1.296 98 H ASN 14 HN ASN 14 0.142 -3.654 -1.166 99 HA ASN 14 HA ASN 14 1.044 -5.516 -2.983 100 HB2 ASN 14 HB2 ASN 14 2.127 -3.339 -2.659 101 HB3 ASN 14 HB1 ASN 14 2.713 -3.869 -1.083 102 HD21 ASN 14 1HD2 ASN 14 4.690 -4.976 -1.048 103 HD22 ASN 14 2HD2 ASN 14 5.484 -5.564 -2.439 104 H PHE 15 HN PHE 15 0.884 -5.655 0.466 105 HA PHE 15 HA PHE 15 2.635 -8.005 0.596 106 HB2 PHE 15 HB2 PHE 15 3.027 -7.331 2.717 107 HB3 PHE 15 HB1 PHE 15 2.188 -5.845 2.286 108 HD1 PHE 15 HD1 PHE 15 1.393 -9.364 3.386 109 HD2 PHE 15 HD2 PHE 15 0.339 -5.205 3.574 110 HE1 PHE 15 HE1 PHE 15 -0.401 -9.891 5.003 111 HE2 PHE 15 HE2 PHE 15 -1.450 -5.743 5.206 112 HZ PHE 15 HZ PHE 15 -1.820 -8.081 5.915 113 H LEU 16 HN LEU 16 -0.595 -6.960 0.664 114 HA LEU 16 HA LEU 16 -1.635 -9.509 1.604 115 HB2 LEU 16 HB2 LEU 16 -2.589 -7.761 2.757 116 HB3 LEU 16 HB1 LEU 16 -2.532 -6.684 1.387 117 HG LEU 16 HG LEU 16 -4.320 -9.097 1.353 118 HD11 LEU 16 1HD1 LEU 16 -6.120 -7.625 2.207 119 HD12 LEU 16 2HD1 LEU 16 -4.934 -6.318 2.435 120 HD13 LEU 16 3HD1 LEU 16 -4.817 -7.806 3.405 121 HD21 LEU 16 3HD2 LEU 16 -4.394 -6.359 0.009 122 HD22 LEU 16 1HD2 LEU 16 -5.559 -7.677 -0.262 123 HD23 LEU 16 2HD2 LEU 16 -3.863 -7.871 -0.765 124 H VAL 17 HN VAL 17 -0.878 -8.014 -1.299 125 HA VAL 17 HA VAL 17 -3.161 -8.919 -2.785 126 HB VAL 17 HB VAL 17 -1.825 -6.929 -3.476 127 HG11 VAL 17 1HG1 VAL 17 0.335 -7.320 -4.617 128 HG12 VAL 17 2HG1 VAL 17 0.231 -9.049 -4.209 129 HG13 VAL 17 3HG1 VAL 17 0.409 -7.839 -2.916 130 HG21 VAL 17 3HG2 VAL 17 -1.916 -9.226 -5.471 131 HG22 VAL 17 1HG2 VAL 17 -1.810 -7.499 -5.886 132 HG23 VAL 17 2HG2 VAL 17 -3.268 -8.133 -5.086 133 H HIS 18 HN HIS 18 0.067 -10.076 -2.071 134 HA HIS 18 HA HIS 18 -0.050 -12.258 -3.961 135 HB2 HIS 18 HB2 HIS 18 1.861 -11.516 -1.746 136 HB3 HIS 18 HB1 HIS 18 2.029 -13.001 -2.683 137 HD2 HIS 18 HD2 HIS 18 2.465 -9.134 -3.176 138 HE1 HIS 18 HE1 HIS 18 3.677 -11.048 -6.738 139 HE2 HIS 18 HE2 HIS 18 3.581 -8.824 -5.516 140 H SER 19 HN SER 19 0.189 -12.178 -0.394 141 HA SER 19 HA SER 19 -0.672 -14.893 -0.122 142 HB2 SER 19 HB2 SER 19 0.755 -13.934 1.577 143 HB3 SER 19 HB1 SER 19 -0.404 -12.644 1.884 144 HG SER 19 HG SER 19 -0.345 -14.705 3.252 145 HN1 NH2 20 H1 NH2 20 -4.132 -14.063 -0.652 146 HN2 NH2 20 H2 NH2 20 -2.742 -14.597 -1.468