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+ 152:sc= 0.561 (180deg=0.198) USER MOD Single : A 4 SER OG : rot 180:sc= 0.015 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 180:sc= -0.602 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0132 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot -112:sc= 0.495 USER MOD Single : A 27 ASN : amide:sc= -0.0486 X(o=-0.049,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.806 3.052 -3.271 1.00 0.00 N ATOM 2 CA CYS A 1 4.260 1.676 -3.337 1.00 0.00 C ATOM 3 C CYS A 1 3.484 0.924 -4.408 1.00 0.00 C ATOM 4 O CYS A 1 2.352 1.287 -4.730 1.00 0.00 O ATOM 5 CB CYS A 1 4.106 1.012 -1.976 1.00 0.00 C ATOM 6 SG CYS A 1 4.791 2.012 -0.606 1.00 0.00 S ATOM 0 H3 CYS A 1 3.949 3.419 -2.309 1.00 0.00 H new ATOM 0 HA CYS A 1 5.316 1.655 -3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.049 0.825 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.603 0.042 -1.994 1.00 0.00 H new ATOM 11 N ALA A 2 4.094 -0.106 -4.978 1.00 0.00 N ATOM 12 CA ALA A 2 3.454 -0.873 -6.035 1.00 0.00 C ATOM 13 C ALA A 2 2.533 -1.953 -5.483 1.00 0.00 C ATOM 14 O ALA A 2 2.552 -3.090 -5.950 1.00 0.00 O ATOM 15 CB ALA A 2 4.507 -1.483 -6.951 1.00 0.00 C ATOM 0 H ALA A 2 5.028 -0.428 -4.726 1.00 0.00 H new ATOM 0 HA ALA A 2 2.833 -0.186 -6.610 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.017 -2.055 -7.739 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.105 -0.689 -7.398 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.154 -2.143 -6.373 1.00 0.00 H new ATOM 21 N GLU A 3 1.719 -1.590 -4.501 1.00 0.00 N ATOM 22 CA GLU A 3 0.787 -2.531 -3.897 1.00 0.00 C ATOM 23 C GLU A 3 -0.456 -1.828 -3.380 1.00 0.00 C ATOM 24 O GLU A 3 -0.372 -0.788 -2.720 1.00 0.00 O ATOM 25 CB GLU A 3 1.437 -3.281 -2.729 1.00 0.00 C ATOM 26 CG GLU A 3 2.459 -4.324 -3.140 1.00 0.00 C ATOM 27 CD GLU A 3 2.939 -5.151 -1.968 1.00 0.00 C ATOM 28 OE1 GLU A 3 2.114 -5.811 -1.312 1.00 0.00 O ATOM 29 OE2 GLU A 3 4.148 -5.127 -1.685 1.00 0.00 O ATOM 0 H GLU A 3 1.686 -0.650 -4.106 1.00 0.00 H new ATOM 0 HA GLU A 3 0.507 -3.237 -4.679 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.920 -2.557 -2.073 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.655 -3.767 -2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.022 -4.982 -3.891 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.311 -3.830 -3.607 1.00 0.00 H new ATOM 36 N SER A 4 -1.602 -2.428 -3.641 1.00 0.00 N ATOM 37 CA SER A 4 -2.863 -1.910 -3.159 1.00 0.00 C ATOM 38 C SER A 4 -3.306 -2.781 -1.999 1.00 0.00 C ATOM 39 O SER A 4 -3.378 -4.002 -2.123 1.00 0.00 O ATOM 40 CB SER A 4 -3.904 -1.891 -4.274 1.00 0.00 C ATOM 41 OG SER A 4 -3.672 -2.932 -5.209 1.00 0.00 O ATOM 0 H SER A 4 -1.682 -3.284 -4.190 1.00 0.00 H new ATOM 0 HA SER A 4 -2.748 -0.879 -2.824 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.901 -1.998 -3.846 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.877 -0.928 -4.784 1.00 0.00 H new ATOM 0 HG SER A 4 -4.354 -2.898 -5.912 1.00 0.00 H new ATOM 47 N CYS A 5 -3.560 -2.167 -0.864 1.00 0.00 N ATOM 48 CA CYS A 5 -3.943 -2.920 0.320 1.00 0.00 C ATOM 49 C CYS A 5 -5.441 -3.183 0.376 1.00 0.00 C ATOM 50 O CYS A 5 -5.920 -3.851 1.289 1.00 0.00 O ATOM 51 CB CYS A 5 -3.456 -2.203 1.581 1.00 0.00 C ATOM 52 SG CYS A 5 -3.848 -0.424 1.632 1.00 0.00 S ATOM 0 H CYS A 5 -3.510 -1.157 -0.732 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.460 -3.896 0.264 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.898 -2.686 2.453 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.376 -2.327 1.661 1.00 0.00 H new ATOM 57 N VAL A 6 -6.157 -2.654 -0.619 1.00 0.00 N ATOM 58 CA VAL A 6 -7.616 -2.791 -0.739 1.00 0.00 C ATOM 59 C VAL A 6 -8.141 -4.157 -0.284 1.00 0.00 C ATOM 60 O VAL A 6 -9.157 -4.235 0.405 1.00 0.00 O ATOM 61 CB VAL A 6 -8.075 -2.571 -2.197 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.592 -2.519 -2.281 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.463 -1.308 -2.781 1.00 0.00 C ATOM 0 H VAL A 6 -5.738 -2.112 -1.374 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.027 -2.027 -0.080 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.726 -3.418 -2.788 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.894 -2.363 -3.317 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.009 -3.459 -1.919 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.962 -1.698 -1.668 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.804 -1.180 -3.808 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.769 -0.447 -2.187 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.376 -1.390 -2.768 1.00 0.00 H new ATOM 73 N TYR A 7 -7.470 -5.226 -0.691 1.00 0.00 N ATOM 74 CA TYR A 7 -7.907 -6.570 -0.335 1.00 0.00 C ATOM 75 C TYR A 7 -6.930 -7.279 0.596 1.00 0.00 C ATOM 76 O TYR A 7 -7.284 -8.287 1.206 1.00 0.00 O ATOM 77 CB TYR A 7 -8.093 -7.422 -1.592 1.00 0.00 C ATOM 78 CG TYR A 7 -9.283 -7.032 -2.442 1.00 0.00 C ATOM 79 CD1 TYR A 7 -9.243 -5.911 -3.261 1.00 0.00 C ATOM 80 CD2 TYR A 7 -10.445 -7.793 -2.432 1.00 0.00 C ATOM 81 CE1 TYR A 7 -10.326 -5.558 -4.042 1.00 0.00 C ATOM 82 CE2 TYR A 7 -11.532 -7.448 -3.212 1.00 0.00 C ATOM 83 CZ TYR A 7 -11.467 -6.328 -4.014 1.00 0.00 C ATOM 84 OH TYR A 7 -12.547 -5.977 -4.790 1.00 0.00 O ATOM 0 H TYR A 7 -6.627 -5.190 -1.264 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.854 -6.455 0.191 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.190 -7.354 -2.199 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.200 -8.466 -1.296 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.350 -5.305 -3.288 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.500 -8.670 -1.804 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.278 -4.682 -4.672 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.427 -8.052 -3.194 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.271 -6.624 -4.656 1.00 0.00 H new ATOM 94 N ILE A 8 -5.705 -6.774 0.691 1.00 0.00 N ATOM 95 CA ILE A 8 -4.676 -7.396 1.532 1.00 0.00 C ATOM 96 C ILE A 8 -3.587 -6.403 1.905 1.00 0.00 C ATOM 97 O ILE A 8 -3.231 -5.538 1.112 1.00 0.00 O ATOM 98 CB ILE A 8 -3.989 -8.599 0.831 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.735 -8.288 -0.650 1.00 0.00 C ATOM 100 CG2 ILE A 8 -4.800 -9.879 0.992 1.00 0.00 C ATOM 101 CD1 ILE A 8 -2.968 -9.370 -1.380 1.00 0.00 C ATOM 0 H ILE A 8 -5.396 -5.936 0.198 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.199 -7.742 2.423 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.027 -8.763 1.316 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.692 -8.135 -1.149 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.183 -7.351 -0.725 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.289 -10.699 0.489 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.905 -10.112 2.052 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.787 -9.742 0.551 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.828 -9.078 -2.421 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.995 -9.508 -0.908 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.528 -10.304 -1.338 1.00 0.00 H new ATOM 113 N PRO A 9 -3.034 -6.531 3.119 1.00 0.00 N ATOM 114 CA PRO A 9 -1.965 -5.655 3.598 1.00 0.00 C ATOM 115 C PRO A 9 -0.701 -5.764 2.747 1.00 0.00 C ATOM 116 O PRO A 9 -0.449 -6.797 2.122 1.00 0.00 O ATOM 117 CB PRO A 9 -1.691 -6.148 5.022 1.00 0.00 C ATOM 118 CG PRO A 9 -2.245 -7.531 5.072 1.00 0.00 C ATOM 119 CD PRO A 9 -3.400 -7.551 4.114 1.00 0.00 C ATOM 0 HA PRO A 9 -2.256 -4.606 3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.623 -6.144 5.241 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.171 -5.505 5.760 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.490 -8.264 4.788 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.571 -7.784 6.081 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.526 -8.532 3.656 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.339 -7.309 4.611 1.00 0.00 H new ATOM 127 N CYS A 10 0.074 -4.687 2.730 1.00 0.00 N ATOM 128 CA CYS A 10 1.316 -4.621 1.963 1.00 0.00 C ATOM 129 C CYS A 10 2.232 -5.791 2.313 1.00 0.00 C ATOM 130 O CYS A 10 2.440 -6.089 3.489 1.00 0.00 O ATOM 131 CB CYS A 10 2.021 -3.302 2.271 1.00 0.00 C ATOM 132 SG CYS A 10 0.882 -1.882 2.357 1.00 0.00 S ATOM 0 H CYS A 10 -0.139 -3.834 3.247 1.00 0.00 H new ATOM 0 HA CYS A 10 1.081 -4.679 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.550 -3.393 3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.772 -3.111 1.504 1.00 0.00 H new ATOM 137 N THR A 11 2.761 -6.462 1.298 1.00 0.00 N ATOM 138 CA THR A 11 3.630 -7.602 1.528 1.00 0.00 C ATOM 139 C THR A 11 5.089 -7.299 1.170 1.00 0.00 C ATOM 140 O THR A 11 5.941 -7.186 2.053 1.00 0.00 O ATOM 141 CB THR A 11 3.145 -8.828 0.729 1.00 0.00 C ATOM 142 OG1 THR A 11 1.756 -9.059 0.994 1.00 0.00 O ATOM 143 CG2 THR A 11 3.944 -10.071 1.095 1.00 0.00 C ATOM 0 H THR A 11 2.604 -6.237 0.316 1.00 0.00 H new ATOM 0 HA THR A 11 3.584 -7.822 2.595 1.00 0.00 H new ATOM 0 HB THR A 11 3.291 -8.623 -0.332 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.451 -9.838 0.483 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.581 -10.920 0.517 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.998 -9.905 0.872 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.826 -10.279 2.158 1.00 0.00 H new ATOM 151 N VAL A 12 5.378 -7.151 -0.118 1.00 0.00 N ATOM 152 CA VAL A 12 6.740 -6.863 -0.563 1.00 0.00 C ATOM 153 C VAL A 12 7.187 -5.522 -0.016 1.00 0.00 C ATOM 154 O VAL A 12 8.228 -5.394 0.635 1.00 0.00 O ATOM 155 CB VAL A 12 6.843 -6.815 -2.103 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.297 -6.865 -2.549 1.00 0.00 C ATOM 157 CG2 VAL A 12 6.037 -7.934 -2.744 1.00 0.00 C ATOM 0 H VAL A 12 4.693 -7.225 -0.870 1.00 0.00 H new ATOM 0 HA VAL A 12 7.377 -7.666 -0.192 1.00 0.00 H new ATOM 0 HB VAL A 12 6.418 -5.869 -2.438 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.345 -6.830 -3.637 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.834 -6.012 -2.134 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.755 -7.789 -2.195 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.129 -7.874 -3.828 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.415 -8.897 -2.401 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.989 -7.834 -2.463 1.00 0.00 H new ATOM 167 N THR A 13 6.364 -4.534 -0.283 1.00 0.00 N ATOM 168 CA THR A 13 6.591 -3.177 0.146 1.00 0.00 C ATOM 169 C THR A 13 6.567 -3.049 1.667 1.00 0.00 C ATOM 170 O THR A 13 6.930 -2.010 2.213 1.00 0.00 O ATOM 171 CB THR A 13 5.544 -2.246 -0.485 1.00 0.00 C ATOM 172 OG1 THR A 13 4.228 -2.765 -0.261 1.00 0.00 O ATOM 173 CG2 THR A 13 5.789 -2.099 -1.980 1.00 0.00 C ATOM 0 H THR A 13 5.502 -4.656 -0.815 1.00 0.00 H new ATOM 0 HA THR A 13 7.586 -2.884 -0.189 1.00 0.00 H new ATOM 0 HB THR A 13 5.630 -1.265 -0.018 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.567 -2.165 -0.665 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.037 -1.436 -2.408 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.781 -1.679 -2.147 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.725 -3.077 -2.457 1.00 0.00 H new ATOM 181 N ALA A 14 6.171 -4.115 2.356 1.00 0.00 N ATOM 182 CA ALA A 14 6.145 -4.097 3.810 1.00 0.00 C ATOM 183 C ALA A 14 7.568 -4.051 4.337 1.00 0.00 C ATOM 184 O ALA A 14 7.840 -3.453 5.375 1.00 0.00 O ATOM 185 CB ALA A 14 5.406 -5.302 4.367 1.00 0.00 C ATOM 0 H ALA A 14 5.867 -4.992 1.934 1.00 0.00 H new ATOM 0 HA ALA A 14 5.607 -3.208 4.138 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.405 -5.257 5.456 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.379 -5.299 4.003 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.903 -6.216 4.042 1.00 0.00 H new ATOM 191 N LEU A 15 8.485 -4.657 3.582 1.00 0.00 N ATOM 192 CA LEU A 15 9.894 -4.665 3.950 1.00 0.00 C ATOM 193 C LEU A 15 10.461 -3.271 3.754 1.00 0.00 C ATOM 194 O LEU A 15 11.450 -2.882 4.368 1.00 0.00 O ATOM 195 CB LEU A 15 10.667 -5.677 3.102 1.00 0.00 C ATOM 196 CG LEU A 15 10.171 -7.123 3.200 1.00 0.00 C ATOM 197 CD1 LEU A 15 10.959 -8.020 2.258 1.00 0.00 C ATOM 198 CD2 LEU A 15 10.276 -7.629 4.630 1.00 0.00 C ATOM 0 H LEU A 15 8.274 -5.147 2.713 1.00 0.00 H new ATOM 0 HA LEU A 15 9.993 -4.958 4.995 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.621 -5.364 2.059 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.716 -5.649 3.397 1.00 0.00 H new ATOM 0 HG LEU A 15 9.122 -7.148 2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.594 -9.044 2.340 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.833 -7.671 1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.015 -7.989 2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.919 -8.658 4.679 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.316 -7.590 4.954 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.668 -7.003 5.283 1.00 0.00 H new ATOM 210 N LEU A 16 9.795 -2.534 2.883 1.00 0.00 N ATOM 211 CA LEU A 16 10.173 -1.169 2.559 1.00 0.00 C ATOM 212 C LEU A 16 9.571 -0.206 3.577 1.00 0.00 C ATOM 213 O LEU A 16 9.961 0.958 3.655 1.00 0.00 O ATOM 214 CB LEU A 16 9.692 -0.803 1.147 1.00 0.00 C ATOM 215 CG LEU A 16 10.432 -1.474 -0.024 1.00 0.00 C ATOM 216 CD1 LEU A 16 11.893 -1.053 -0.049 1.00 0.00 C ATOM 217 CD2 LEU A 16 10.320 -2.991 0.023 1.00 0.00 C ATOM 0 H LEU A 16 8.973 -2.866 2.378 1.00 0.00 H new ATOM 0 HA LEU A 16 11.260 -1.091 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.634 -1.054 1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.773 0.277 1.028 1.00 0.00 H new ATOM 0 HG LEU A 16 9.951 -1.138 -0.942 1.00 0.00 H new ATOM 0 HD11 LEU A 16 12.397 -1.539 -0.884 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.958 0.029 -0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.372 -1.347 0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.857 -3.422 -0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.752 -3.359 0.953 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.270 -3.280 -0.029 1.00 0.00 H new ATOM 229 N GLY A 17 8.613 -0.709 4.348 1.00 0.00 N ATOM 230 CA GLY A 17 7.952 0.101 5.352 1.00 0.00 C ATOM 231 C GLY A 17 6.707 0.782 4.818 1.00 0.00 C ATOM 232 O GLY A 17 6.276 1.805 5.344 1.00 0.00 O ATOM 0 H GLY A 17 8.281 -1.672 4.294 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.683 -0.526 6.202 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.646 0.856 5.720 1.00 0.00 H new ATOM 236 N CYS A 18 6.121 0.205 3.776 1.00 0.00 N ATOM 237 CA CYS A 18 4.912 0.757 3.182 1.00 0.00 C ATOM 238 C CYS A 18 3.702 0.497 4.065 1.00 0.00 C ATOM 239 O CYS A 18 3.433 -0.642 4.451 1.00 0.00 O ATOM 240 CB CYS A 18 4.674 0.165 1.794 1.00 0.00 C ATOM 241 SG CYS A 18 5.864 0.715 0.527 1.00 0.00 S ATOM 0 H CYS A 18 6.464 -0.644 3.326 1.00 0.00 H new ATOM 0 HA CYS A 18 5.051 1.834 3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.713 -0.922 1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.668 0.427 1.468 1.00 0.00 H new ATOM 246 N SER A 19 2.972 1.555 4.375 1.00 0.00 N ATOM 247 CA SER A 19 1.789 1.447 5.203 1.00 0.00 C ATOM 248 C SER A 19 0.538 1.637 4.354 1.00 0.00 C ATOM 249 O SER A 19 0.549 2.386 3.376 1.00 0.00 O ATOM 250 CB SER A 19 1.837 2.481 6.331 1.00 0.00 C ATOM 251 OG SER A 19 0.753 2.313 7.230 1.00 0.00 O ATOM 0 H SER A 19 3.182 2.503 4.062 1.00 0.00 H new ATOM 0 HA SER A 19 1.758 0.453 5.649 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.779 2.389 6.872 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.809 3.485 5.908 1.00 0.00 H new ATOM 0 HG SER A 19 0.810 2.985 7.941 1.00 0.00 H new ATOM 257 N CYS A 20 -0.535 0.957 4.726 1.00 0.00 N ATOM 258 CA CYS A 20 -1.791 1.055 4.000 1.00 0.00 C ATOM 259 C CYS A 20 -2.435 2.418 4.239 1.00 0.00 C ATOM 260 O CYS A 20 -2.708 2.795 5.378 1.00 0.00 O ATOM 261 CB CYS A 20 -2.742 -0.062 4.439 1.00 0.00 C ATOM 262 SG CYS A 20 -4.345 -0.082 3.570 1.00 0.00 S ATOM 0 H CYS A 20 -0.561 0.329 5.529 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.588 0.946 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.249 -1.022 4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.925 0.035 5.509 1.00 0.00 H new ATOM 267 N SER A 21 -2.667 3.154 3.165 1.00 0.00 N ATOM 268 CA SER A 21 -3.273 4.471 3.255 1.00 0.00 C ATOM 269 C SER A 21 -4.070 4.759 1.989 1.00 0.00 C ATOM 270 O SER A 21 -3.542 4.683 0.886 1.00 0.00 O ATOM 271 CB SER A 21 -2.195 5.540 3.457 1.00 0.00 C ATOM 272 OG SER A 21 -1.451 5.294 4.639 1.00 0.00 O ATOM 0 H SER A 21 -2.443 2.859 2.215 1.00 0.00 H new ATOM 0 HA SER A 21 -3.946 4.493 4.112 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.525 5.553 2.597 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.660 6.524 3.514 1.00 0.00 H new ATOM 0 HG SER A 21 -0.768 5.988 4.746 1.00 0.00 H new ATOM 278 N ASN A 22 -5.347 5.076 2.159 1.00 0.00 N ATOM 279 CA ASN A 22 -6.233 5.365 1.029 1.00 0.00 C ATOM 280 C ASN A 22 -6.327 4.164 0.091 1.00 0.00 C ATOM 281 O ASN A 22 -6.395 4.319 -1.127 1.00 0.00 O ATOM 282 CB ASN A 22 -5.760 6.594 0.250 1.00 0.00 C ATOM 283 CG ASN A 22 -5.761 7.857 1.088 1.00 0.00 C ATOM 284 OD1 ASN A 22 -6.781 8.239 1.654 1.00 0.00 O ATOM 285 ND2 ASN A 22 -4.613 8.514 1.171 1.00 0.00 N ATOM 0 H ASN A 22 -5.798 5.141 3.072 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.222 5.575 1.437 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.753 6.414 -0.127 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.404 6.739 -0.618 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.555 9.371 1.721 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.788 8.163 0.685 1.00 0.00 H new ATOM 292 N ARG A 23 -6.341 2.972 0.689 1.00 0.00 N ATOM 293 CA ARG A 23 -6.442 1.700 -0.044 1.00 0.00 C ATOM 294 C ARG A 23 -5.159 1.356 -0.811 1.00 0.00 C ATOM 295 O ARG A 23 -5.094 0.326 -1.487 1.00 0.00 O ATOM 296 CB ARG A 23 -7.635 1.729 -1.007 1.00 0.00 C ATOM 297 CG ARG A 23 -8.972 1.962 -0.319 1.00 0.00 C ATOM 298 CD ARG A 23 -9.974 2.639 -1.247 1.00 0.00 C ATOM 299 NE ARG A 23 -10.306 1.826 -2.422 1.00 0.00 N ATOM 300 CZ ARG A 23 -11.070 0.730 -2.393 1.00 0.00 C ATOM 301 NH1 ARG A 23 -11.592 0.304 -1.245 1.00 0.00 N ATOM 302 NH2 ARG A 23 -11.317 0.063 -3.517 1.00 0.00 N ATOM 0 H ARG A 23 -6.282 2.856 1.701 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.593 0.920 0.702 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.475 2.514 -1.746 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.676 0.784 -1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.377 1.009 0.021 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.823 2.579 0.567 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.887 2.855 -0.692 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.567 3.595 -1.577 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.928 2.117 -3.323 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.410 0.815 -0.381 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.174 -0.533 -1.229 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.923 0.388 -4.400 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.900 -0.774 -3.496 1.00 0.00 H new ATOM 316 N VAL A 24 -4.138 2.193 -0.703 1.00 0.00 N ATOM 317 CA VAL A 24 -2.882 1.939 -1.391 1.00 0.00 C ATOM 318 C VAL A 24 -1.712 2.016 -0.415 1.00 0.00 C ATOM 319 O VAL A 24 -1.740 2.781 0.545 1.00 0.00 O ATOM 320 CB VAL A 24 -2.661 2.932 -2.565 1.00 0.00 C ATOM 321 CG1 VAL A 24 -2.466 4.356 -2.062 1.00 0.00 C ATOM 322 CG2 VAL A 24 -1.483 2.502 -3.430 1.00 0.00 C ATOM 0 H VAL A 24 -4.154 3.049 -0.149 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.935 0.933 -1.807 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.561 2.916 -3.180 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.314 5.024 -2.910 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.350 4.670 -1.507 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.594 4.395 -1.409 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.350 3.214 -4.244 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.578 2.472 -2.823 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.677 1.512 -3.842 1.00 0.00 H new ATOM 332 N CYS A 25 -0.688 1.221 -0.654 1.00 0.00 N ATOM 333 CA CYS A 25 0.477 1.231 0.209 1.00 0.00 C ATOM 334 C CYS A 25 1.303 2.476 -0.077 1.00 0.00 C ATOM 335 O CYS A 25 1.614 2.774 -1.233 1.00 0.00 O ATOM 336 CB CYS A 25 1.297 -0.037 0.000 1.00 0.00 C ATOM 337 SG CYS A 25 0.386 -1.555 0.419 1.00 0.00 S ATOM 0 H CYS A 25 -0.638 0.564 -1.433 1.00 0.00 H new ATOM 0 HA CYS A 25 0.163 1.254 1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.617 -0.088 -1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.200 0.017 0.608 1.00 0.00 H new ATOM 342 N TYR A 26 1.629 3.221 0.965 1.00 0.00 N ATOM 343 CA TYR A 26 2.383 4.449 0.803 1.00 0.00 C ATOM 344 C TYR A 26 3.470 4.568 1.858 1.00 0.00 C ATOM 345 O TYR A 26 3.306 4.116 2.992 1.00 0.00 O ATOM 346 CB TYR A 26 1.442 5.650 0.896 1.00 0.00 C ATOM 347 CG TYR A 26 1.949 6.883 0.188 1.00 0.00 C ATOM 348 CD1 TYR A 26 1.963 6.945 -1.197 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.400 7.986 0.901 1.00 0.00 C ATOM 350 CE1 TYR A 26 2.417 8.069 -1.855 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.857 9.115 0.251 1.00 0.00 C ATOM 352 CZ TYR A 26 2.864 9.152 -1.128 1.00 0.00 C ATOM 353 OH TYR A 26 3.323 10.272 -1.779 1.00 0.00 O ATOM 0 H TYR A 26 1.384 2.997 1.929 1.00 0.00 H new ATOM 0 HA TYR A 26 2.858 4.430 -0.178 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.475 5.374 0.476 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.277 5.889 1.947 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.613 6.099 -1.770 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.393 7.960 1.981 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.422 8.101 -2.935 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.207 9.964 0.819 1.00 0.00 H new ATOM 0 HH TYR A 26 4.288 10.362 -1.634 1.00 0.00 H new ATOM 363 N ASN A 27 4.571 5.185 1.467 1.00 0.00 N ATOM 364 CA ASN A 27 5.711 5.393 2.360 1.00 0.00 C ATOM 365 C ASN A 27 6.574 6.507 1.794 1.00 0.00 C ATOM 366 O ASN A 27 7.670 6.274 1.285 1.00 0.00 O ATOM 367 CB ASN A 27 6.517 4.100 2.524 1.00 0.00 C ATOM 368 CG ASN A 27 7.696 4.251 3.467 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.590 4.873 4.523 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.821 3.656 3.101 1.00 0.00 N ATOM 0 H ASN A 27 4.706 5.557 0.527 1.00 0.00 H new ATOM 0 HA ASN A 27 5.355 5.678 3.350 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.860 3.314 2.896 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.879 3.778 1.548 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.643 3.703 3.704 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.866 3.150 2.216 1.00 0.00 H new ATOM 377 N GLY A 28 6.027 7.719 1.815 1.00 0.00 N ATOM 378 CA GLY A 28 6.712 8.861 1.237 1.00 0.00 C ATOM 379 C GLY A 28 6.505 8.862 -0.261 1.00 0.00 C ATOM 380 O GLY A 28 6.073 9.851 -0.853 1.00 0.00 O ATOM 0 H GLY A 28 5.117 7.931 2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.330 9.786 1.669 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.776 8.817 1.469 1.00 0.00 H new ATOM 384 N ILE A 29 6.765 7.709 -0.845 1.00 0.00 N ATOM 385 CA ILE A 29 6.578 7.474 -2.257 1.00 0.00 C ATOM 386 C ILE A 29 5.512 6.402 -2.425 1.00 0.00 C ATOM 387 O ILE A 29 5.269 5.611 -1.501 1.00 0.00 O ATOM 388 CB ILE A 29 7.887 7.022 -2.946 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.451 5.769 -2.264 1.00 0.00 C ATOM 390 CG2 ILE A 29 8.908 8.151 -2.935 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.677 5.202 -2.948 1.00 0.00 C ATOM 0 H ILE A 29 7.118 6.897 -0.339 1.00 0.00 H new ATOM 0 HA ILE A 29 6.270 8.407 -2.729 1.00 0.00 H new ATOM 0 HB ILE A 29 7.665 6.771 -3.983 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.701 6.010 -1.231 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.676 5.003 -2.234 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.824 7.818 -3.423 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.505 9.012 -3.469 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.128 8.433 -1.905 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.018 4.318 -2.409 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.428 4.928 -3.973 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.469 5.951 -2.955 1.00 0.00 H new ATOM 403 N PRO A 30 4.843 6.378 -3.580 1.00 0.00 N ATOM 404 CA PRO A 30 3.791 5.403 -3.849 1.00 0.00 C ATOM 405 C PRO A 30 4.357 3.996 -4.015 1.00 0.00 C ATOM 406 O PRO A 30 5.280 3.773 -4.800 1.00 0.00 O ATOM 407 CB PRO A 30 3.167 5.896 -5.155 1.00 0.00 C ATOM 408 CG PRO A 30 4.229 6.709 -5.814 1.00 0.00 C ATOM 409 CD PRO A 30 5.048 7.307 -4.706 1.00 0.00 C ATOM 0 HA PRO A 30 3.073 5.331 -3.032 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.862 5.061 -5.786 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.275 6.493 -4.964 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.847 6.089 -6.464 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.792 7.488 -6.439 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.101 7.378 -4.980 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.714 8.315 -4.460 1.00 0.00 H new TER 417 PRO A 30