USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 157:sc= 0.532 (180deg=0.207) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -79:sc= -0.207 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.185 K(o=-0.18,f=-2!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.054 X(o=-0.054,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.936 3.073 -3.307 1.00 0.00 N ATOM 2 CA CYS A 1 4.421 1.706 -3.341 1.00 0.00 C ATOM 3 C CYS A 1 3.667 0.915 -4.405 1.00 0.00 C ATOM 4 O CYS A 1 2.555 1.282 -4.782 1.00 0.00 O ATOM 5 CB CYS A 1 4.273 1.075 -1.963 1.00 0.00 C ATOM 6 SG CYS A 1 4.969 2.108 -0.624 1.00 0.00 S ATOM 0 H3 CYS A 1 4.140 3.491 -2.377 1.00 0.00 H new ATOM 0 HA CYS A 1 5.479 1.695 -3.605 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.217 0.895 -1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.768 0.104 -1.959 1.00 0.00 H new ATOM 11 N ALA A 2 4.276 -0.153 -4.911 1.00 0.00 N ATOM 12 CA ALA A 2 3.653 -0.949 -5.958 1.00 0.00 C ATOM 13 C ALA A 2 2.735 -2.020 -5.391 1.00 0.00 C ATOM 14 O ALA A 2 2.738 -3.157 -5.856 1.00 0.00 O ATOM 15 CB ALA A 2 4.718 -1.572 -6.848 1.00 0.00 C ATOM 0 H ALA A 2 5.194 -0.484 -4.614 1.00 0.00 H new ATOM 0 HA ALA A 2 3.035 -0.280 -6.557 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.240 -2.165 -7.627 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.315 -0.784 -7.307 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.363 -2.214 -6.248 1.00 0.00 H new ATOM 21 N GLU A 3 1.941 -1.650 -4.396 1.00 0.00 N ATOM 22 CA GLU A 3 1.015 -2.581 -3.774 1.00 0.00 C ATOM 23 C GLU A 3 -0.208 -1.859 -3.231 1.00 0.00 C ATOM 24 O GLU A 3 -0.093 -0.849 -2.532 1.00 0.00 O ATOM 25 CB GLU A 3 1.691 -3.350 -2.633 1.00 0.00 C ATOM 26 CG GLU A 3 2.650 -4.433 -3.098 1.00 0.00 C ATOM 27 CD GLU A 3 3.170 -5.284 -1.957 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.140 -4.822 -0.799 1.00 0.00 O ATOM 29 OE2 GLU A 3 3.648 -6.400 -2.212 1.00 0.00 O ATOM 0 H GLU A 3 1.921 -0.709 -4.003 1.00 0.00 H new ATOM 0 HA GLU A 3 0.701 -3.284 -4.545 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.234 -2.644 -2.005 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.921 -3.805 -2.009 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.145 -5.073 -3.822 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.492 -3.970 -3.613 1.00 0.00 H new ATOM 36 N SER A 4 -1.372 -2.402 -3.531 1.00 0.00 N ATOM 37 CA SER A 4 -2.620 -1.852 -3.049 1.00 0.00 C ATOM 38 C SER A 4 -3.150 -2.755 -1.948 1.00 0.00 C ATOM 39 O SER A 4 -3.231 -3.970 -2.118 1.00 0.00 O ATOM 40 CB SER A 4 -3.624 -1.723 -4.193 1.00 0.00 C ATOM 41 OG SER A 4 -3.463 -2.772 -5.134 1.00 0.00 O ATOM 0 H SER A 4 -1.477 -3.233 -4.113 1.00 0.00 H new ATOM 0 HA SER A 4 -2.459 -0.852 -2.647 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.638 -1.740 -3.794 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.493 -0.762 -4.689 1.00 0.00 H new ATOM 0 HG SER A 4 -4.118 -2.668 -5.855 1.00 0.00 H new ATOM 47 N CYS A 5 -3.475 -2.173 -0.814 1.00 0.00 N ATOM 48 CA CYS A 5 -3.953 -2.955 0.316 1.00 0.00 C ATOM 49 C CYS A 5 -5.464 -3.139 0.295 1.00 0.00 C ATOM 50 O CYS A 5 -6.027 -3.740 1.209 1.00 0.00 O ATOM 51 CB CYS A 5 -3.490 -2.323 1.630 1.00 0.00 C ATOM 52 SG CYS A 5 -3.777 -0.528 1.749 1.00 0.00 S ATOM 0 H CYS A 5 -3.419 -1.168 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.519 -3.951 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.003 -2.816 2.456 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.425 -2.517 1.756 1.00 0.00 H new ATOM 57 N VAL A 6 -6.097 -2.624 -0.763 1.00 0.00 N ATOM 58 CA VAL A 6 -7.554 -2.695 -0.958 1.00 0.00 C ATOM 59 C VAL A 6 -8.164 -4.011 -0.467 1.00 0.00 C ATOM 60 O VAL A 6 -9.209 -4.012 0.183 1.00 0.00 O ATOM 61 CB VAL A 6 -7.937 -2.525 -2.448 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.429 -2.271 -2.597 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.140 -1.407 -3.101 1.00 0.00 C ATOM 0 H VAL A 6 -5.610 -2.140 -1.518 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.956 -1.875 -0.363 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.691 -3.456 -2.959 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.675 -2.155 -3.653 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.984 -3.114 -2.186 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.699 -1.362 -2.059 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.433 -1.314 -4.147 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.339 -0.468 -2.584 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.076 -1.636 -3.041 1.00 0.00 H new ATOM 73 N TYR A 7 -7.523 -5.126 -0.795 1.00 0.00 N ATOM 74 CA TYR A 7 -8.030 -6.434 -0.394 1.00 0.00 C ATOM 75 C TYR A 7 -7.036 -7.206 0.468 1.00 0.00 C ATOM 76 O TYR A 7 -7.375 -8.259 1.002 1.00 0.00 O ATOM 77 CB TYR A 7 -8.362 -7.278 -1.627 1.00 0.00 C ATOM 78 CG TYR A 7 -9.719 -6.995 -2.238 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.039 -5.738 -2.733 1.00 0.00 C ATOM 80 CD2 TYR A 7 -10.681 -7.995 -2.321 1.00 0.00 C ATOM 81 CE1 TYR A 7 -11.277 -5.484 -3.290 1.00 0.00 C ATOM 82 CE2 TYR A 7 -11.921 -7.749 -2.877 1.00 0.00 C ATOM 83 CZ TYR A 7 -12.214 -6.492 -3.361 1.00 0.00 C ATOM 84 OH TYR A 7 -13.448 -6.243 -3.917 1.00 0.00 O ATOM 0 H TYR A 7 -6.657 -5.152 -1.334 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.927 -6.249 0.197 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.595 -7.110 -2.383 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.314 -8.332 -1.353 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.307 -4.945 -2.682 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.455 -8.981 -1.944 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.510 -4.500 -3.668 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.657 -8.537 -2.932 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.989 -7.059 -3.891 1.00 0.00 H new ATOM 94 N ILE A 8 -5.812 -6.698 0.592 1.00 0.00 N ATOM 95 CA ILE A 8 -4.774 -7.381 1.376 1.00 0.00 C ATOM 96 C ILE A 8 -3.684 -6.416 1.822 1.00 0.00 C ATOM 97 O ILE A 8 -3.288 -5.535 1.071 1.00 0.00 O ATOM 98 CB ILE A 8 -4.085 -8.523 0.580 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.851 -8.102 -0.877 1.00 0.00 C ATOM 100 CG2 ILE A 8 -4.885 -9.818 0.655 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.086 -9.122 -1.692 1.00 0.00 C ATOM 0 H ILE A 8 -5.511 -5.822 0.165 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.293 -7.798 2.239 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.116 -8.713 1.041 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.815 -7.920 -1.352 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.306 -7.158 -0.890 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.374 -10.595 0.087 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.976 -10.130 1.696 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.878 -9.657 0.236 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.960 -8.754 -2.710 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.107 -9.287 -1.242 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.639 -10.061 -1.712 1.00 0.00 H new ATOM 113 N PRO A 9 -3.177 -6.585 3.052 1.00 0.00 N ATOM 114 CA PRO A 9 -2.114 -5.737 3.599 1.00 0.00 C ATOM 115 C PRO A 9 -0.827 -5.811 2.776 1.00 0.00 C ATOM 116 O PRO A 9 -0.555 -6.821 2.123 1.00 0.00 O ATOM 117 CB PRO A 9 -1.878 -6.303 5.006 1.00 0.00 C ATOM 118 CG PRO A 9 -3.101 -7.096 5.317 1.00 0.00 C ATOM 119 CD PRO A 9 -3.589 -7.628 4.003 1.00 0.00 C ATOM 0 HA PRO A 9 -2.399 -4.685 3.593 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.985 -6.928 5.035 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.731 -5.504 5.733 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.875 -7.908 6.008 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.859 -6.474 5.793 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.139 -8.592 3.765 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.669 -7.772 4.002 1.00 0.00 H new ATOM 127 N CYS A 10 -0.050 -4.732 2.817 1.00 0.00 N ATOM 128 CA CYS A 10 1.214 -4.637 2.088 1.00 0.00 C ATOM 129 C CYS A 10 2.103 -5.842 2.379 1.00 0.00 C ATOM 130 O CYS A 10 2.232 -6.262 3.530 1.00 0.00 O ATOM 131 CB CYS A 10 1.932 -3.348 2.493 1.00 0.00 C ATOM 132 SG CYS A 10 0.830 -1.898 2.596 1.00 0.00 S ATOM 0 H CYS A 10 -0.278 -3.897 3.357 1.00 0.00 H new ATOM 0 HA CYS A 10 1.004 -4.623 1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.412 -3.498 3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.724 -3.142 1.773 1.00 0.00 H new ATOM 137 N THR A 11 2.706 -6.394 1.339 1.00 0.00 N ATOM 138 CA THR A 11 3.572 -7.546 1.492 1.00 0.00 C ATOM 139 C THR A 11 5.016 -7.196 1.136 1.00 0.00 C ATOM 140 O THR A 11 5.858 -7.040 2.020 1.00 0.00 O ATOM 141 CB THR A 11 3.085 -8.719 0.618 1.00 0.00 C ATOM 142 OG1 THR A 11 1.694 -8.964 0.869 1.00 0.00 O ATOM 143 CG2 THR A 11 3.882 -9.985 0.907 1.00 0.00 C ATOM 0 H THR A 11 2.610 -6.061 0.380 1.00 0.00 H new ATOM 0 HA THR A 11 3.535 -7.850 2.538 1.00 0.00 H new ATOM 0 HB THR A 11 3.232 -8.449 -0.428 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.387 -9.709 0.311 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.518 -10.796 0.277 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.936 -9.807 0.696 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.763 -10.259 1.955 1.00 0.00 H new ATOM 151 N VAL A 12 5.298 -7.039 -0.152 1.00 0.00 N ATOM 152 CA VAL A 12 6.643 -6.686 -0.592 1.00 0.00 C ATOM 153 C VAL A 12 7.001 -5.308 -0.073 1.00 0.00 C ATOM 154 O VAL A 12 8.070 -5.090 0.505 1.00 0.00 O ATOM 155 CB VAL A 12 6.776 -6.676 -2.131 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.222 -6.448 -2.547 1.00 0.00 C ATOM 157 CG2 VAL A 12 6.243 -7.961 -2.739 1.00 0.00 C ATOM 0 H VAL A 12 4.619 -7.149 -0.905 1.00 0.00 H new ATOM 0 HA VAL A 12 7.318 -7.444 -0.196 1.00 0.00 H new ATOM 0 HB VAL A 12 6.174 -5.850 -2.510 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.291 -6.445 -3.635 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.565 -5.489 -2.159 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.846 -7.246 -2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.351 -7.923 -3.823 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.805 -8.809 -2.348 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.190 -8.075 -2.483 1.00 0.00 H new ATOM 167 N THR A 13 6.082 -4.380 -0.275 1.00 0.00 N ATOM 168 CA THR A 13 6.276 -3.016 0.161 1.00 0.00 C ATOM 169 C THR A 13 6.313 -2.922 1.683 1.00 0.00 C ATOM 170 O THR A 13 6.764 -1.921 2.234 1.00 0.00 O ATOM 171 CB THR A 13 5.192 -2.087 -0.410 1.00 0.00 C ATOM 172 OG1 THR A 13 3.905 -2.428 0.114 1.00 0.00 O ATOM 173 CG2 THR A 13 5.170 -2.173 -1.929 1.00 0.00 C ATOM 0 H THR A 13 5.191 -4.552 -0.741 1.00 0.00 H new ATOM 0 HA THR A 13 7.241 -2.687 -0.224 1.00 0.00 H new ATOM 0 HB THR A 13 5.429 -1.065 -0.114 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.557 -3.213 -0.358 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.398 -1.510 -2.320 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.140 -1.873 -2.325 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.956 -3.198 -2.232 1.00 0.00 H new ATOM 181 N ALA A 14 5.874 -3.978 2.362 1.00 0.00 N ATOM 182 CA ALA A 14 5.901 -3.994 3.815 1.00 0.00 C ATOM 183 C ALA A 14 7.344 -3.981 4.286 1.00 0.00 C ATOM 184 O ALA A 14 7.683 -3.339 5.277 1.00 0.00 O ATOM 185 CB ALA A 14 5.164 -5.202 4.370 1.00 0.00 C ATOM 0 H ALA A 14 5.500 -4.824 1.932 1.00 0.00 H new ATOM 0 HA ALA A 14 5.389 -3.106 4.186 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.203 -5.183 5.459 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.124 -5.175 4.044 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.635 -6.115 4.006 1.00 0.00 H new ATOM 191 N LEU A 15 8.202 -4.672 3.534 1.00 0.00 N ATOM 192 CA LEU A 15 9.625 -4.718 3.844 1.00 0.00 C ATOM 193 C LEU A 15 10.242 -3.348 3.605 1.00 0.00 C ATOM 194 O LEU A 15 11.254 -2.988 4.203 1.00 0.00 O ATOM 195 CB LEU A 15 10.347 -5.776 2.999 1.00 0.00 C ATOM 196 CG LEU A 15 10.187 -7.230 3.464 1.00 0.00 C ATOM 197 CD1 LEU A 15 8.761 -7.720 3.263 1.00 0.00 C ATOM 198 CD2 LEU A 15 11.167 -8.130 2.729 1.00 0.00 C ATOM 0 H LEU A 15 7.933 -5.206 2.707 1.00 0.00 H new ATOM 0 HA LEU A 15 9.739 -4.994 4.892 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.986 -5.701 1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.410 -5.535 2.982 1.00 0.00 H new ATOM 0 HG LEU A 15 10.406 -7.268 4.531 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.680 -8.753 3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.077 -7.095 3.837 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.503 -7.664 2.206 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.042 -9.158 3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.977 -8.077 1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.186 -7.802 2.933 1.00 0.00 H new ATOM 210 N LEU A 16 9.604 -2.589 2.725 1.00 0.00 N ATOM 211 CA LEU A 16 10.057 -1.243 2.391 1.00 0.00 C ATOM 212 C LEU A 16 9.537 -0.235 3.411 1.00 0.00 C ATOM 213 O LEU A 16 9.928 0.931 3.404 1.00 0.00 O ATOM 214 CB LEU A 16 9.583 -0.854 0.988 1.00 0.00 C ATOM 215 CG LEU A 16 9.997 -1.812 -0.131 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.397 -1.372 -1.457 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.513 -1.893 -0.234 1.00 0.00 C ATOM 0 H LEU A 16 8.765 -2.884 2.226 1.00 0.00 H new ATOM 0 HA LEU A 16 11.147 -1.234 2.412 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.496 -0.781 0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.968 0.139 0.755 1.00 0.00 H new ATOM 0 HG LEU A 16 9.616 -2.805 0.109 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.702 -2.064 -2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.310 -1.366 -1.380 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.749 -0.370 -1.701 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.787 -2.579 -1.035 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.916 -0.904 -0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.923 -2.254 0.709 1.00 0.00 H new ATOM 229 N GLY A 17 8.646 -0.699 4.280 1.00 0.00 N ATOM 230 CA GLY A 17 8.067 0.158 5.296 1.00 0.00 C ATOM 231 C GLY A 17 6.835 0.887 4.801 1.00 0.00 C ATOM 232 O GLY A 17 6.473 1.938 5.323 1.00 0.00 O ATOM 0 H GLY A 17 8.312 -1.663 4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.806 -0.442 6.168 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.811 0.886 5.621 1.00 0.00 H new ATOM 236 N CYS A 18 6.184 0.320 3.795 1.00 0.00 N ATOM 237 CA CYS A 18 4.982 0.914 3.231 1.00 0.00 C ATOM 238 C CYS A 18 3.776 0.663 4.122 1.00 0.00 C ATOM 239 O CYS A 18 3.511 -0.470 4.525 1.00 0.00 O ATOM 240 CB CYS A 18 4.714 0.356 1.836 1.00 0.00 C ATOM 241 SG CYS A 18 5.960 0.817 0.587 1.00 0.00 S ATOM 0 H CYS A 18 6.470 -0.553 3.352 1.00 0.00 H new ATOM 0 HA CYS A 18 5.145 1.990 3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.663 -0.731 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.736 0.703 1.501 1.00 0.00 H new ATOM 246 N SER A 19 3.045 1.723 4.422 1.00 0.00 N ATOM 247 CA SER A 19 1.864 1.622 5.256 1.00 0.00 C ATOM 248 C SER A 19 0.604 1.740 4.406 1.00 0.00 C ATOM 249 O SER A 19 0.575 2.485 3.422 1.00 0.00 O ATOM 250 CB SER A 19 1.883 2.703 6.340 1.00 0.00 C ATOM 251 OG SER A 19 0.806 2.540 7.248 1.00 0.00 O ATOM 0 H SER A 19 3.252 2.668 4.097 1.00 0.00 H new ATOM 0 HA SER A 19 1.863 0.646 5.742 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.828 2.661 6.882 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.825 3.688 5.876 1.00 0.00 H new ATOM 0 HG SER A 19 0.844 3.243 7.930 1.00 0.00 H new ATOM 257 N CYS A 20 -0.429 1.002 4.787 1.00 0.00 N ATOM 258 CA CYS A 20 -1.696 1.019 4.072 1.00 0.00 C ATOM 259 C CYS A 20 -2.437 2.328 4.327 1.00 0.00 C ATOM 260 O CYS A 20 -2.716 2.680 5.472 1.00 0.00 O ATOM 261 CB CYS A 20 -2.563 -0.165 4.509 1.00 0.00 C ATOM 262 SG CYS A 20 -4.202 -0.234 3.711 1.00 0.00 S ATOM 0 H CYS A 20 -0.413 0.379 5.595 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.491 0.936 3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.028 -1.090 4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.700 -0.120 5.589 1.00 0.00 H new ATOM 267 N SER A 21 -2.756 3.042 3.258 1.00 0.00 N ATOM 268 CA SER A 21 -3.469 4.302 3.362 1.00 0.00 C ATOM 269 C SER A 21 -4.303 4.513 2.106 1.00 0.00 C ATOM 270 O SER A 21 -3.787 4.437 0.997 1.00 0.00 O ATOM 271 CB SER A 21 -2.482 5.460 3.551 1.00 0.00 C ATOM 272 OG SER A 21 -3.161 6.676 3.816 1.00 0.00 O ATOM 0 H SER A 21 -2.529 2.766 2.303 1.00 0.00 H new ATOM 0 HA SER A 21 -4.128 4.273 4.230 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.804 5.233 4.374 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.871 5.570 2.655 1.00 0.00 H new ATOM 0 HG SER A 21 -2.507 7.397 3.934 1.00 0.00 H new ATOM 278 N ASN A 22 -5.598 4.757 2.287 1.00 0.00 N ATOM 279 CA ASN A 22 -6.515 4.961 1.163 1.00 0.00 C ATOM 280 C ASN A 22 -6.508 3.743 0.241 1.00 0.00 C ATOM 281 O ASN A 22 -6.620 3.847 -0.981 1.00 0.00 O ATOM 282 CB ASN A 22 -6.153 6.238 0.402 1.00 0.00 C ATOM 283 CG ASN A 22 -7.182 6.620 -0.651 1.00 0.00 C ATOM 284 OD1 ASN A 22 -8.385 6.671 -0.380 1.00 0.00 O ATOM 285 ND2 ASN A 22 -6.714 6.897 -1.858 1.00 0.00 N ATOM 0 H ASN A 22 -6.040 4.819 3.204 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.526 5.080 1.552 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.047 7.059 1.112 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -5.184 6.105 -0.078 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.355 7.164 -2.605 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.712 6.843 -2.041 1.00 0.00 H new ATOM 292 N ARG A 23 -6.385 2.583 0.873 1.00 0.00 N ATOM 293 CA ARG A 23 -6.370 1.282 0.192 1.00 0.00 C ATOM 294 C ARG A 23 -5.120 1.079 -0.671 1.00 0.00 C ATOM 295 O ARG A 23 -5.076 0.179 -1.508 1.00 0.00 O ATOM 296 CB ARG A 23 -7.628 1.116 -0.665 1.00 0.00 C ATOM 297 CG ARG A 23 -8.924 1.212 0.124 1.00 0.00 C ATOM 298 CD ARG A 23 -10.127 1.371 -0.796 1.00 0.00 C ATOM 299 NE ARG A 23 -9.984 2.520 -1.701 1.00 0.00 N ATOM 300 CZ ARG A 23 -9.933 3.798 -1.306 1.00 0.00 C ATOM 301 NH1 ARG A 23 -10.107 4.121 -0.027 1.00 0.00 N ATOM 302 NH2 ARG A 23 -9.730 4.761 -2.199 1.00 0.00 N ATOM 0 H ARG A 23 -6.291 2.512 1.886 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.351 0.520 0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.630 1.879 -1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.590 0.149 -1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.047 0.317 0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.873 2.059 0.808 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.256 0.462 -1.383 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.028 1.493 -0.195 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.919 2.330 -2.701 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.281 3.391 0.664 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.066 5.098 0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.613 4.526 -3.185 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.691 5.735 -1.899 1.00 0.00 H new ATOM 316 N VAL A 24 -4.097 1.883 -0.451 1.00 0.00 N ATOM 317 CA VAL A 24 -2.858 1.750 -1.201 1.00 0.00 C ATOM 318 C VAL A 24 -1.660 1.965 -0.280 1.00 0.00 C ATOM 319 O VAL A 24 -1.697 2.801 0.621 1.00 0.00 O ATOM 320 CB VAL A 24 -2.810 2.719 -2.411 1.00 0.00 C ATOM 321 CG1 VAL A 24 -2.914 4.170 -1.967 1.00 0.00 C ATOM 322 CG2 VAL A 24 -1.553 2.495 -3.240 1.00 0.00 C ATOM 0 H VAL A 24 -4.097 2.634 0.239 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.815 0.737 -1.601 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.674 2.502 -3.039 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.877 4.821 -2.840 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.856 4.323 -1.440 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.084 4.407 -1.302 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.544 3.187 -4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.673 2.667 -2.620 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.540 1.471 -3.612 1.00 0.00 H new ATOM 332 N CYS A 25 -0.615 1.186 -0.481 1.00 0.00 N ATOM 333 CA CYS A 25 0.570 1.286 0.354 1.00 0.00 C ATOM 334 C CYS A 25 1.428 2.479 -0.059 1.00 0.00 C ATOM 335 O CYS A 25 1.788 2.627 -1.230 1.00 0.00 O ATOM 336 CB CYS A 25 1.368 -0.014 0.273 1.00 0.00 C ATOM 337 SG CYS A 25 0.377 -1.496 0.660 1.00 0.00 S ATOM 0 H CYS A 25 -0.561 0.478 -1.213 1.00 0.00 H new ATOM 0 HA CYS A 25 0.261 1.445 1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.783 -0.115 -0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.210 0.041 0.963 1.00 0.00 H new ATOM 342 N TYR A 26 1.750 3.325 0.911 1.00 0.00 N ATOM 343 CA TYR A 26 2.564 4.511 0.671 1.00 0.00 C ATOM 344 C TYR A 26 3.629 4.654 1.743 1.00 0.00 C ATOM 345 O TYR A 26 3.436 4.234 2.886 1.00 0.00 O ATOM 346 CB TYR A 26 1.706 5.781 0.648 1.00 0.00 C ATOM 347 CG TYR A 26 1.257 6.216 -0.733 1.00 0.00 C ATOM 348 CD1 TYR A 26 0.541 5.363 -1.562 1.00 0.00 C ATOM 349 CD2 TYR A 26 1.554 7.488 -1.204 1.00 0.00 C ATOM 350 CE1 TYR A 26 0.134 5.764 -2.820 1.00 0.00 C ATOM 351 CE2 TYR A 26 1.150 7.898 -2.461 1.00 0.00 C ATOM 352 CZ TYR A 26 0.441 7.031 -3.264 1.00 0.00 C ATOM 353 OH TYR A 26 0.038 7.433 -4.517 1.00 0.00 O ATOM 0 H TYR A 26 1.457 3.210 1.881 1.00 0.00 H new ATOM 0 HA TYR A 26 3.038 4.386 -0.303 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.824 5.619 1.268 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.271 6.594 1.104 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.298 4.369 -1.218 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.110 8.169 -0.577 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.422 5.087 -3.452 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.389 8.891 -2.811 1.00 0.00 H new ATOM 0 HH TYR A 26 0.334 8.354 -4.676 1.00 0.00 H new ATOM 363 N ASN A 27 4.744 5.253 1.361 1.00 0.00 N ATOM 364 CA ASN A 27 5.864 5.478 2.273 1.00 0.00 C ATOM 365 C ASN A 27 6.739 6.580 1.707 1.00 0.00 C ATOM 366 O ASN A 27 7.846 6.340 1.225 1.00 0.00 O ATOM 367 CB ASN A 27 6.668 4.189 2.476 1.00 0.00 C ATOM 368 CG ASN A 27 7.822 4.361 3.447 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.684 4.995 4.492 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.961 3.774 3.117 1.00 0.00 N ATOM 0 H ASN A 27 4.903 5.598 0.414 1.00 0.00 H new ATOM 0 HA ASN A 27 5.485 5.781 3.249 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.004 3.406 2.843 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.056 3.853 1.514 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.767 3.838 3.739 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.033 3.257 2.240 1.00 0.00 H new ATOM 377 N GLY A 28 6.193 7.790 1.700 1.00 0.00 N ATOM 378 CA GLY A 28 6.890 8.925 1.124 1.00 0.00 C ATOM 379 C GLY A 28 6.677 8.939 -0.371 1.00 0.00 C ATOM 380 O GLY A 28 6.323 9.956 -0.962 1.00 0.00 O ATOM 0 H GLY A 28 5.274 8.006 2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.523 9.852 1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.955 8.865 1.350 1.00 0.00 H new ATOM 384 N ILE A 29 6.849 7.769 -0.956 1.00 0.00 N ATOM 385 CA ILE A 29 6.644 7.551 -2.368 1.00 0.00 C ATOM 386 C ILE A 29 5.591 6.461 -2.533 1.00 0.00 C ATOM 387 O ILE A 29 5.371 5.666 -1.606 1.00 0.00 O ATOM 388 CB ILE A 29 7.949 7.126 -3.083 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.546 5.880 -2.419 1.00 0.00 C ATOM 390 CG2 ILE A 29 8.952 8.273 -3.081 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.766 5.334 -3.129 1.00 0.00 C ATOM 0 H ILE A 29 7.140 6.932 -0.451 1.00 0.00 H new ATOM 0 HA ILE A 29 6.316 8.486 -2.823 1.00 0.00 H new ATOM 0 HB ILE A 29 7.713 6.878 -4.118 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.814 6.121 -1.390 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.784 5.102 -2.376 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.865 7.959 -3.587 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.525 9.131 -3.601 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.185 8.551 -2.053 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.131 4.453 -2.600 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.501 5.060 -4.150 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.546 6.095 -3.149 1.00 0.00 H new ATOM 403 N PRO A 30 4.907 6.413 -3.683 1.00 0.00 N ATOM 404 CA PRO A 30 3.875 5.410 -3.935 1.00 0.00 C ATOM 405 C PRO A 30 4.471 4.013 -4.066 1.00 0.00 C ATOM 406 O PRO A 30 5.404 3.796 -4.840 1.00 0.00 O ATOM 407 CB PRO A 30 3.244 5.849 -5.266 1.00 0.00 C ATOM 408 CG PRO A 30 3.742 7.237 -5.506 1.00 0.00 C ATOM 409 CD PRO A 30 5.073 7.324 -4.821 1.00 0.00 C ATOM 0 HA PRO A 30 3.155 5.352 -3.118 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.535 5.182 -6.077 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.156 5.827 -5.210 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.839 7.438 -6.573 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.048 7.975 -5.105 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.887 7.011 -5.475 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.297 8.341 -4.497 1.00 0.00 H new