USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.187 (180deg=-0.187) USER MOD Single : A 7 SER OG : rot 22:sc= 0.39 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.13 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -164:sc= -0.0264 (180deg=-0.196) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.673 K(o=-0.67,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.518 8.469 -0.574 1.00 0.00 N ATOM 2 CA GLY A 1 5.699 9.486 -1.226 1.00 0.00 C ATOM 3 C GLY A 1 5.345 9.145 -2.669 1.00 0.00 C ATOM 4 O GLY A 1 4.981 10.027 -3.445 1.00 0.00 O ATOM 0 H2 GLY A 1 6.723 8.762 0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.780 9.621 -0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.230 10.438 -1.205 1.00 0.00 H new ATOM 8 N ILE A 2 5.447 7.872 -3.022 1.00 0.00 N ATOM 9 CA ILE A 2 5.145 7.403 -4.370 1.00 0.00 C ATOM 10 C ILE A 2 4.345 6.103 -4.278 1.00 0.00 C ATOM 11 O ILE A 2 4.656 5.251 -3.458 1.00 0.00 O ATOM 12 CB ILE A 2 6.450 7.152 -5.175 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.276 8.439 -5.277 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.145 6.609 -6.566 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.624 8.250 -5.944 1.00 0.00 C ATOM 0 H ILE A 2 5.741 7.133 -2.383 1.00 0.00 H new ATOM 0 HA ILE A 2 4.565 8.168 -4.886 1.00 0.00 H new ATOM 0 HB ILE A 2 7.032 6.402 -4.639 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.706 9.182 -5.835 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.430 8.841 -4.276 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.078 6.444 -7.105 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.605 5.666 -6.478 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.534 7.328 -7.111 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.149 9.204 -5.979 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.214 7.532 -5.375 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.479 7.878 -6.958 1.00 0.00 H new ATOM 27 N PRO A 3 3.295 5.930 -5.093 1.00 0.00 N ATOM 28 CA PRO A 3 2.476 4.715 -5.054 1.00 0.00 C ATOM 29 C PRO A 3 3.305 3.453 -5.281 1.00 0.00 C ATOM 30 O PRO A 3 4.267 3.464 -6.049 1.00 0.00 O ATOM 31 CB PRO A 3 1.465 4.911 -6.192 1.00 0.00 C ATOM 32 CG PRO A 3 2.018 6.017 -7.029 1.00 0.00 C ATOM 33 CD PRO A 3 2.811 6.887 -6.097 1.00 0.00 C ATOM 0 HA PRO A 3 2.006 4.577 -4.080 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.348 3.998 -6.775 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.480 5.168 -5.802 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.648 5.624 -7.827 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.218 6.584 -7.505 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.633 7.386 -6.610 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.195 7.667 -5.649 1.00 0.00 H new ATOM 41 N CYS A 4 2.943 2.372 -4.602 1.00 0.00 N ATOM 42 CA CYS A 4 3.687 1.120 -4.729 1.00 0.00 C ATOM 43 C CYS A 4 3.210 0.311 -5.930 1.00 0.00 C ATOM 44 O CYS A 4 4.019 -0.292 -6.631 1.00 0.00 O ATOM 45 CB CYS A 4 3.567 0.279 -3.456 1.00 0.00 C ATOM 46 SG CYS A 4 4.343 1.036 -1.995 1.00 0.00 S ATOM 0 H CYS A 4 2.148 2.333 -3.964 1.00 0.00 H new ATOM 0 HA CYS A 4 4.734 1.380 -4.881 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.512 0.105 -3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.022 -0.696 -3.632 1.00 0.00 H new ATOM 51 N GLY A 5 1.907 0.297 -6.179 1.00 0.00 N ATOM 52 CA GLY A 5 1.409 -0.445 -7.318 1.00 0.00 C ATOM 53 C GLY A 5 -0.059 -0.779 -7.221 1.00 0.00 C ATOM 54 O GLY A 5 -0.804 -0.604 -8.182 1.00 0.00 O ATOM 0 H GLY A 5 1.198 0.777 -5.624 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.583 0.135 -8.224 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.978 -1.369 -7.417 1.00 0.00 H new ATOM 77 N SER A 7 -3.816 -1.072 -4.621 1.00 0.00 N ATOM 78 CA SER A 7 -4.581 -0.466 -3.560 1.00 0.00 C ATOM 79 C SER A 7 -4.387 -1.252 -2.273 1.00 0.00 C ATOM 80 O SER A 7 -3.636 -2.222 -2.218 1.00 0.00 O ATOM 81 CB SER A 7 -6.060 -0.432 -3.937 1.00 0.00 C ATOM 82 OG SER A 7 -6.226 -0.079 -5.299 1.00 0.00 O ATOM 0 HA SER A 7 -4.234 0.556 -3.408 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.509 -1.408 -3.753 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.584 0.285 -3.305 1.00 0.00 H new ATOM 0 HG SER A 7 -5.397 -0.263 -5.788 1.00 0.00 H new ATOM 88 N CYS A 8 -5.073 -0.819 -1.253 1.00 0.00 N ATOM 89 CA CYS A 8 -5.007 -1.445 0.050 1.00 0.00 C ATOM 90 C CYS A 8 -6.413 -1.472 0.640 1.00 0.00 C ATOM 91 O CYS A 8 -6.661 -1.066 1.773 1.00 0.00 O ATOM 92 CB CYS A 8 -4.006 -0.673 0.921 1.00 0.00 C ATOM 93 SG CYS A 8 -3.898 -1.201 2.663 1.00 0.00 S ATOM 0 H CYS A 8 -5.700 -0.016 -1.296 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.653 -2.474 -0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.017 -0.763 0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.272 0.384 0.897 1.00 0.00 H new ATOM 98 N VAL A 9 -7.342 -1.939 -0.182 1.00 0.00 N ATOM 99 CA VAL A 9 -8.743 -2.026 0.198 1.00 0.00 C ATOM 100 C VAL A 9 -9.036 -3.362 0.868 1.00 0.00 C ATOM 101 O VAL A 9 -9.779 -3.430 1.844 1.00 0.00 O ATOM 102 CB VAL A 9 -9.667 -1.857 -1.030 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.134 -1.922 -0.627 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.368 -0.547 -1.746 1.00 0.00 C ATOM 0 H VAL A 9 -7.146 -2.267 -1.128 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.941 -1.217 0.901 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.470 -2.682 -1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.760 -1.800 -1.511 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.342 -2.887 -0.165 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.352 -1.125 0.084 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.028 -0.445 -2.608 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.531 0.287 -1.063 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.331 -0.544 -2.081 1.00 0.00 H new ATOM 114 N TRP A 10 -8.454 -4.413 0.320 1.00 0.00 N ATOM 115 CA TRP A 10 -8.651 -5.759 0.842 1.00 0.00 C ATOM 116 C TRP A 10 -7.553 -6.132 1.830 1.00 0.00 C ATOM 117 O TRP A 10 -7.829 -6.555 2.951 1.00 0.00 O ATOM 118 CB TRP A 10 -8.680 -6.781 -0.302 1.00 0.00 C ATOM 119 CG TRP A 10 -9.852 -6.631 -1.230 1.00 0.00 C ATOM 120 CD1 TRP A 10 -10.221 -5.513 -1.925 1.00 0.00 C ATOM 121 CD2 TRP A 10 -10.810 -7.642 -1.563 1.00 0.00 C ATOM 122 NE1 TRP A 10 -11.347 -5.769 -2.669 1.00 0.00 N ATOM 123 CE2 TRP A 10 -11.728 -7.069 -2.464 1.00 0.00 C ATOM 124 CE3 TRP A 10 -10.980 -8.979 -1.188 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -12.798 -7.786 -2.993 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -12.042 -9.689 -1.714 1.00 0.00 C ATOM 127 CH2 TRP A 10 -12.940 -9.092 -2.608 1.00 0.00 C ATOM 0 H TRP A 10 -7.837 -4.363 -0.491 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.608 -5.774 1.363 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.760 -6.690 -0.879 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.693 -7.785 0.122 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.703 -4.566 -1.894 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.822 -5.100 -3.275 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.293 -9.448 -0.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.491 -7.328 -3.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.182 -10.722 -1.431 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.761 -9.674 -3.001 1.00 0.00 H new ATOM 138 N ILE A 11 -6.304 -5.979 1.404 1.00 0.00 N ATOM 139 CA ILE A 11 -5.157 -6.308 2.242 1.00 0.00 C ATOM 140 C ILE A 11 -4.005 -5.344 1.987 1.00 0.00 C ATOM 141 O ILE A 11 -3.765 -4.936 0.850 1.00 0.00 O ATOM 142 CB ILE A 11 -4.655 -7.754 1.999 1.00 0.00 C ATOM 143 CG1 ILE A 11 -4.492 -8.025 0.500 1.00 0.00 C ATOM 144 CG2 ILE A 11 -5.593 -8.771 2.637 1.00 0.00 C ATOM 145 CD1 ILE A 11 -3.904 -9.384 0.185 1.00 0.00 C ATOM 0 H ILE A 11 -6.060 -5.627 0.478 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.494 -6.222 3.275 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.678 -7.858 2.471 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.465 -7.940 0.017 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.853 -7.254 0.068 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.218 -9.778 2.452 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.644 -8.595 3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.588 -8.669 2.205 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.819 -9.502 -0.895 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.916 -9.467 0.638 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.553 -10.163 0.585 1.00 0.00 H new ATOM 157 N PRO A 12 -3.280 -4.967 3.050 1.00 0.00 N ATOM 158 CA PRO A 12 -2.144 -4.053 2.949 1.00 0.00 C ATOM 159 C PRO A 12 -0.927 -4.721 2.314 1.00 0.00 C ATOM 160 O PRO A 12 -0.717 -5.927 2.464 1.00 0.00 O ATOM 161 CB PRO A 12 -1.854 -3.682 4.404 1.00 0.00 C ATOM 162 CG PRO A 12 -2.343 -4.846 5.195 1.00 0.00 C ATOM 163 CD PRO A 12 -3.515 -5.407 4.438 1.00 0.00 C ATOM 0 HA PRO A 12 -2.364 -3.194 2.316 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.789 -3.513 4.565 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.369 -2.765 4.689 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.559 -5.595 5.310 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.639 -4.538 6.198 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.556 -6.494 4.512 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.460 -5.026 4.824 1.00 0.00 H new ATOM 171 N CYS A 13 -0.126 -3.941 1.608 1.00 0.00 N ATOM 172 CA CYS A 13 1.064 -4.468 0.952 1.00 0.00 C ATOM 173 C CYS A 13 2.239 -4.469 1.914 1.00 0.00 C ATOM 174 O CYS A 13 3.257 -3.824 1.678 1.00 0.00 O ATOM 175 CB CYS A 13 1.412 -3.633 -0.283 1.00 0.00 C ATOM 176 SG CYS A 13 -0.026 -3.155 -1.293 1.00 0.00 S ATOM 0 H CYS A 13 -0.276 -2.941 1.473 1.00 0.00 H new ATOM 0 HA CYS A 13 0.856 -5.491 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.932 -2.730 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.107 -4.197 -0.905 1.00 0.00 H new ATOM 181 N ILE A 14 2.082 -5.196 3.004 1.00 0.00 N ATOM 182 CA ILE A 14 3.126 -5.287 4.012 1.00 0.00 C ATOM 183 C ILE A 14 3.953 -6.548 3.808 1.00 0.00 C ATOM 184 O ILE A 14 5.116 -6.488 3.400 1.00 0.00 O ATOM 185 CB ILE A 14 2.544 -5.277 5.446 1.00 0.00 C ATOM 186 CG1 ILE A 14 1.659 -4.043 5.665 1.00 0.00 C ATOM 187 CG2 ILE A 14 3.663 -5.318 6.479 1.00 0.00 C ATOM 188 CD1 ILE A 14 2.385 -2.723 5.492 1.00 0.00 C ATOM 0 H ILE A 14 1.241 -5.733 3.216 1.00 0.00 H new ATOM 0 HA ILE A 14 3.762 -4.409 3.897 1.00 0.00 H new ATOM 0 HB ILE A 14 1.927 -6.168 5.568 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.823 -4.080 4.967 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.237 -4.085 6.669 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.234 -5.310 7.481 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.251 -6.226 6.343 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.306 -4.447 6.353 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.690 -1.901 5.663 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.204 -2.662 6.209 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.783 -2.657 4.479 1.00 0.00 H new ATOM 200 N SER A 15 3.334 -7.684 4.081 1.00 0.00 N ATOM 201 CA SER A 15 3.978 -8.992 3.948 1.00 0.00 C ATOM 202 C SER A 15 4.210 -9.381 2.483 1.00 0.00 C ATOM 203 O SER A 15 4.358 -10.558 2.157 1.00 0.00 O ATOM 204 CB SER A 15 3.117 -10.051 4.637 1.00 0.00 C ATOM 205 OG SER A 15 2.710 -9.609 5.923 1.00 0.00 O ATOM 0 H SER A 15 2.367 -7.732 4.403 1.00 0.00 H new ATOM 0 HA SER A 15 4.957 -8.931 4.424 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.240 -10.267 4.027 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.679 -10.981 4.728 1.00 0.00 H new ATOM 0 HG SER A 15 2.159 -10.300 6.347 1.00 0.00 H new ATOM 211 N SER A 16 4.259 -8.387 1.611 1.00 0.00 N ATOM 212 CA SER A 16 4.489 -8.611 0.193 1.00 0.00 C ATOM 213 C SER A 16 5.106 -7.364 -0.435 1.00 0.00 C ATOM 214 O SER A 16 5.122 -7.217 -1.654 1.00 0.00 O ATOM 215 CB SER A 16 3.174 -8.961 -0.513 1.00 0.00 C ATOM 216 OG SER A 16 2.539 -10.068 0.104 1.00 0.00 O ATOM 0 H SER A 16 4.141 -7.406 1.865 1.00 0.00 H new ATOM 0 HA SER A 16 5.178 -9.448 0.077 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.507 -8.099 -0.494 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.370 -9.189 -1.561 1.00 0.00 H new ATOM 0 HG SER A 16 1.702 -10.268 -0.365 1.00 0.00 H new ATOM 222 N ALA A 17 5.616 -6.472 0.417 1.00 0.00 N ATOM 223 CA ALA A 17 6.238 -5.232 -0.032 1.00 0.00 C ATOM 224 C ALA A 17 6.801 -4.474 1.160 1.00 0.00 C ATOM 225 O ALA A 17 6.410 -3.337 1.426 1.00 0.00 O ATOM 226 CB ALA A 17 5.240 -4.364 -0.792 1.00 0.00 C ATOM 0 H ALA A 17 5.608 -6.591 1.430 1.00 0.00 H new ATOM 0 HA ALA A 17 7.052 -5.481 -0.712 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.729 -3.445 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.875 -4.907 -1.664 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.401 -4.118 -0.140 1.00 0.00 H new ATOM 232 N ILE A 18 7.707 -5.130 1.885 1.00 0.00 N ATOM 233 CA ILE A 18 8.332 -4.554 3.068 1.00 0.00 C ATOM 234 C ILE A 18 8.890 -3.169 2.768 1.00 0.00 C ATOM 235 O ILE A 18 9.894 -3.018 2.065 1.00 0.00 O ATOM 236 CB ILE A 18 9.461 -5.459 3.606 1.00 0.00 C ATOM 237 CG1 ILE A 18 8.924 -6.871 3.871 1.00 0.00 C ATOM 238 CG2 ILE A 18 10.059 -4.869 4.877 1.00 0.00 C ATOM 239 CD1 ILE A 18 9.989 -7.860 4.301 1.00 0.00 C ATOM 0 H ILE A 18 8.026 -6.074 1.666 1.00 0.00 H new ATOM 0 HA ILE A 18 7.559 -4.470 3.832 1.00 0.00 H new ATOM 0 HB ILE A 18 10.248 -5.519 2.854 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.157 -6.819 4.644 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.441 -7.242 2.967 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.853 -5.520 5.242 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.469 -3.882 4.662 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.283 -4.782 5.638 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.533 -8.835 4.470 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.745 -7.943 3.520 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.456 -7.514 5.223 1.00 0.00 H new ATOM 251 N GLY A 19 8.205 -2.171 3.285 1.00 0.00 N ATOM 252 CA GLY A 19 8.594 -0.797 3.070 1.00 0.00 C ATOM 253 C GLY A 19 7.403 0.067 2.728 1.00 0.00 C ATOM 254 O GLY A 19 7.367 1.251 3.057 1.00 0.00 O ATOM 0 H GLY A 19 7.371 -2.289 3.860 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.080 -0.411 3.966 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.325 -0.746 2.263 1.00 0.00 H new ATOM 258 N CYS A 20 6.424 -0.531 2.063 1.00 0.00 N ATOM 259 CA CYS A 20 5.222 0.174 1.680 1.00 0.00 C ATOM 260 C CYS A 20 4.309 0.370 2.873 1.00 0.00 C ATOM 261 O CYS A 20 4.322 -0.405 3.829 1.00 0.00 O ATOM 262 CB CYS A 20 4.469 -0.563 0.574 1.00 0.00 C ATOM 263 SG CYS A 20 5.283 -0.501 -1.055 1.00 0.00 S ATOM 0 H CYS A 20 6.445 -1.510 1.779 1.00 0.00 H new ATOM 0 HA CYS A 20 5.528 1.149 1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.346 -1.606 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.470 -0.137 0.485 1.00 0.00 H new ATOM 268 N SER A 21 3.524 1.415 2.799 1.00 0.00 N ATOM 269 CA SER A 21 2.586 1.762 3.847 1.00 0.00 C ATOM 270 C SER A 21 1.192 1.953 3.260 1.00 0.00 C ATOM 271 O SER A 21 1.042 2.453 2.142 1.00 0.00 O ATOM 272 CB SER A 21 3.044 3.037 4.556 1.00 0.00 C ATOM 273 OG SER A 21 4.380 2.906 5.013 1.00 0.00 O ATOM 0 H SER A 21 3.515 2.056 2.006 1.00 0.00 H new ATOM 0 HA SER A 21 2.549 0.951 4.574 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.969 3.884 3.875 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.385 3.247 5.399 1.00 0.00 H new ATOM 0 HG SER A 21 4.655 3.733 5.462 1.00 0.00 H new ATOM 279 N CYS A 22 0.182 1.543 4.008 1.00 0.00 N ATOM 280 CA CYS A 22 -1.197 1.670 3.561 1.00 0.00 C ATOM 281 C CYS A 22 -1.708 3.078 3.851 1.00 0.00 C ATOM 282 O CYS A 22 -1.650 3.544 4.988 1.00 0.00 O ATOM 283 CB CYS A 22 -2.068 0.624 4.264 1.00 0.00 C ATOM 284 SG CYS A 22 -3.793 0.554 3.682 1.00 0.00 S ATOM 0 H CYS A 22 0.290 1.119 4.929 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.247 1.498 2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.613 -0.357 4.129 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.068 0.831 5.334 1.00 0.00 H new ATOM 289 N LYS A 23 -2.200 3.752 2.822 1.00 0.00 N ATOM 290 CA LYS A 23 -2.714 5.105 2.966 1.00 0.00 C ATOM 291 C LYS A 23 -3.859 5.337 1.992 1.00 0.00 C ATOM 292 O LYS A 23 -3.737 5.042 0.806 1.00 0.00 O ATOM 293 CB LYS A 23 -1.603 6.130 2.718 1.00 0.00 C ATOM 294 CG LYS A 23 -2.071 7.572 2.839 1.00 0.00 C ATOM 295 CD LYS A 23 -0.975 8.555 2.465 1.00 0.00 C ATOM 296 CE LYS A 23 -1.473 9.989 2.539 1.00 0.00 C ATOM 297 NZ LYS A 23 -0.418 10.967 2.149 1.00 0.00 N ATOM 0 H LYS A 23 -2.254 3.381 1.873 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.082 5.228 3.985 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.795 5.958 3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.190 5.973 1.722 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.935 7.729 2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.397 7.763 3.861 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.125 8.428 3.135 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.621 8.342 1.456 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.337 10.107 1.885 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.810 10.204 3.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.799 11.933 2.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.396 10.873 2.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.114 10.779 1.172 1.00 0.00 H new ATOM 311 N SER A 24 -4.968 5.859 2.509 1.00 0.00 N ATOM 312 CA SER A 24 -6.156 6.138 1.702 1.00 0.00 C ATOM 313 C SER A 24 -6.592 4.900 0.929 1.00 0.00 C ATOM 314 O SER A 24 -6.997 4.974 -0.230 1.00 0.00 O ATOM 315 CB SER A 24 -5.892 7.311 0.753 1.00 0.00 C ATOM 316 OG SER A 24 -5.454 8.457 1.471 1.00 0.00 O ATOM 0 H SER A 24 -5.070 6.100 3.495 1.00 0.00 H new ATOM 0 HA SER A 24 -6.970 6.415 2.373 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.138 7.027 0.019 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.801 7.549 0.201 1.00 0.00 H new ATOM 0 HG SER A 24 -5.290 9.193 0.845 1.00 0.00 H new ATOM 322 N LYS A 25 -6.501 3.767 1.611 1.00 0.00 N ATOM 323 CA LYS A 25 -6.870 2.466 1.056 1.00 0.00 C ATOM 324 C LYS A 25 -6.061 2.134 -0.201 1.00 0.00 C ATOM 325 O LYS A 25 -6.545 1.446 -1.101 1.00 0.00 O ATOM 326 CB LYS A 25 -8.374 2.411 0.759 1.00 0.00 C ATOM 327 CG LYS A 25 -9.241 2.702 1.976 1.00 0.00 C ATOM 328 CD LYS A 25 -10.723 2.586 1.661 1.00 0.00 C ATOM 329 CE LYS A 25 -11.118 1.151 1.353 1.00 0.00 C ATOM 330 NZ LYS A 25 -12.575 1.023 1.075 1.00 0.00 N ATOM 0 H LYS A 25 -6.166 3.721 2.574 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.634 1.712 1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.609 3.130 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.625 1.424 0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.985 2.009 2.777 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.026 3.706 2.343 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.305 2.951 2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.966 3.222 0.809 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.552 0.796 0.492 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.852 0.513 2.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.854 0.023 1.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.112 1.577 1.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.779 1.380 0.120 1.00 0.00 H new ATOM 344 N VAL A 26 -4.817 2.613 -0.242 1.00 0.00 N ATOM 345 CA VAL A 26 -3.903 2.375 -1.359 1.00 0.00 C ATOM 346 C VAL A 26 -2.487 2.229 -0.801 1.00 0.00 C ATOM 347 O VAL A 26 -2.163 2.840 0.214 1.00 0.00 O ATOM 348 CB VAL A 26 -3.924 3.531 -2.396 1.00 0.00 C ATOM 349 CG1 VAL A 26 -3.021 3.218 -3.582 1.00 0.00 C ATOM 350 CG2 VAL A 26 -5.338 3.818 -2.883 1.00 0.00 C ATOM 0 H VAL A 26 -4.413 3.180 0.503 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.224 1.469 -1.873 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.547 4.421 -1.892 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.054 4.044 -4.293 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.997 3.080 -3.234 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.364 2.306 -4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.315 4.632 -3.607 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.749 2.925 -3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.964 4.103 -2.037 1.00 0.00 H new ATOM 360 N CYS A 27 -1.640 1.424 -1.431 1.00 0.00 N ATOM 361 CA CYS A 27 -0.286 1.261 -0.921 1.00 0.00 C ATOM 362 C CYS A 27 0.647 2.304 -1.512 1.00 0.00 C ATOM 363 O CYS A 27 0.661 2.541 -2.724 1.00 0.00 O ATOM 364 CB CYS A 27 0.257 -0.132 -1.187 1.00 0.00 C ATOM 365 SG CYS A 27 -0.704 -1.464 -0.398 1.00 0.00 S ATOM 0 H CYS A 27 -1.858 0.888 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.335 1.401 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.280 -0.303 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.287 -0.183 -0.834 1.00 0.00 H new ATOM 370 N TYR A 28 1.419 2.920 -0.639 1.00 0.00 N ATOM 371 CA TYR A 28 2.363 3.961 -1.022 1.00 0.00 C ATOM 372 C TYR A 28 3.695 3.794 -0.325 1.00 0.00 C ATOM 373 O TYR A 28 3.782 3.203 0.749 1.00 0.00 O ATOM 374 CB TYR A 28 1.818 5.345 -0.688 1.00 0.00 C ATOM 375 CG TYR A 28 1.057 5.997 -1.810 1.00 0.00 C ATOM 376 CD1 TYR A 28 -0.108 5.442 -2.312 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.523 7.173 -2.368 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.790 6.046 -3.345 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.851 7.783 -3.400 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.307 7.217 -3.889 1.00 0.00 C ATOM 381 OH TYR A 28 -0.981 7.823 -4.924 1.00 0.00 O ATOM 0 H TYR A 28 1.412 2.715 0.360 1.00 0.00 H new ATOM 0 HA TYR A 28 2.506 3.867 -2.098 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.165 5.266 0.181 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.649 5.991 -0.404 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.487 4.524 -1.888 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.430 7.619 -1.987 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.699 5.604 -3.727 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.228 8.701 -3.826 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.507 8.639 -5.190 1.00 0.00 H new ATOM 391 N ARG A 29 4.731 4.326 -0.948 1.00 0.00 N ATOM 392 CA ARG A 29 6.071 4.256 -0.410 1.00 0.00 C ATOM 393 C ARG A 29 6.887 5.437 -0.862 1.00 0.00 C ATOM 394 O ARG A 29 6.860 5.819 -2.024 1.00 0.00 O ATOM 395 CB ARG A 29 6.740 2.986 -0.849 1.00 0.00 C ATOM 396 CG ARG A 29 8.043 2.681 -0.137 1.00 0.00 C ATOM 397 CD ARG A 29 8.570 1.312 -0.526 1.00 0.00 C ATOM 398 NE ARG A 29 9.813 0.984 0.170 1.00 0.00 N ATOM 399 CZ ARG A 29 10.344 -0.238 0.202 1.00 0.00 C ATOM 400 NH1 ARG A 29 9.737 -1.244 -0.415 1.00 0.00 N ATOM 401 NH2 ARG A 29 11.480 -0.454 0.858 1.00 0.00 N ATOM 0 H ARG A 29 4.664 4.817 -1.839 1.00 0.00 H new ATOM 0 HA ARG A 29 6.002 4.271 0.678 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.052 2.155 -0.692 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.931 3.043 -1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.783 3.443 -0.384 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.890 2.722 0.941 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.818 0.556 -0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.739 1.281 -1.602 1.00 0.00 H new ATOM 0 HE ARG A 29 10.302 1.734 0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.863 -1.083 -0.915 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.145 -2.179 -0.389 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.946 0.316 1.338 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.885 -1.390 0.882 1.00 0.00 H new ATOM 415 N ASN A 30 7.613 5.985 0.077 1.00 0.00 N ATOM 416 CA ASN A 30 8.484 7.145 -0.153 1.00 0.00 C ATOM 417 C ASN A 30 7.767 8.238 -0.942 1.00 0.00 C ATOM 418 O ASN A 30 8.334 8.848 -1.845 1.00 0.00 O ATOM 419 CB ASN A 30 9.777 6.733 -0.870 1.00 0.00 C ATOM 420 CG ASN A 30 10.713 5.927 0.013 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.366 4.851 0.498 1.00 0.00 O ATOM 422 ND2 ASN A 30 11.914 6.445 0.225 1.00 0.00 N ATOM 0 H ASN A 30 7.628 5.647 1.039 1.00 0.00 H new ATOM 0 HA ASN A 30 8.744 7.550 0.825 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.525 6.147 -1.754 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.294 7.627 -1.218 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.588 5.949 0.808 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.165 7.340 -0.195 1.00 0.00 H new