USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 218 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 Set 1.1: A 22 THR OG1 : rot -28:sc= 1.44 USER MOD Set 1.2: A 24 SER OG : rot 89:sc= 1.21 USER MOD Single : A 1 PHE N :NH3+ -176:sc= 1.16 (180deg=1.14) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.787 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0863 USER MOD Single : A 16 THR OG1 : rot 44:sc= 1.34 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=0.68) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0.948 K(o=0.95,f=-5.3!) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 32 ASN : amide:sc= 0.913 K(o=0.91,f=-0.28) USER MOD Single : A 33 GLN : amide:sc= 1.24 K(o=1.2,f=-0.28) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.572 0.133 8.880 1.00 0.00 N ATOM 2 CA PHE A 1 -1.715 -0.458 9.898 1.00 0.00 C ATOM 3 C PHE A 1 -0.265 -0.473 9.418 1.00 0.00 C ATOM 4 O PHE A 1 0.645 0.008 10.091 1.00 0.00 O ATOM 5 CB PHE A 1 -2.223 -1.864 10.247 1.00 0.00 C ATOM 6 CG PHE A 1 -1.946 -2.308 11.672 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.710 -2.887 12.015 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.948 -2.174 12.653 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.485 -3.345 13.326 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.723 -2.635 13.963 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.493 -3.224 14.298 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.545 0.201 9.242 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.224 1.084 8.642 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.561 -0.463 8.028 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.749 0.143 10.807 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.299 -1.899 10.073 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.766 -2.580 9.564 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.067 -2.980 11.271 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.892 -1.716 12.399 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.464 -3.790 13.586 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.496 -2.536 14.711 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.322 -3.584 15.302 1.00 0.00 H new ATOM 20 N GLY A 2 -0.085 -1.023 8.219 1.00 0.00 N ATOM 21 CA GLY A 2 1.181 -1.141 7.518 1.00 0.00 C ATOM 22 C GLY A 2 1.882 0.207 7.362 1.00 0.00 C ATOM 23 O GLY A 2 1.247 1.260 7.435 1.00 0.00 O ATOM 0 H GLY A 2 -0.861 -1.417 7.687 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.832 -1.827 8.060 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.010 -1.576 6.533 1.00 0.00 H new ATOM 27 N LEU A 3 3.180 0.172 7.064 1.00 0.00 N ATOM 28 CA LEU A 3 3.868 1.261 6.406 1.00 0.00 C ATOM 29 C LEU A 3 4.978 0.665 5.554 1.00 0.00 C ATOM 30 O LEU A 3 5.705 -0.214 6.014 1.00 0.00 O ATOM 31 CB LEU A 3 4.322 2.363 7.373 1.00 0.00 C ATOM 32 CG LEU A 3 5.390 1.930 8.386 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.068 3.182 8.962 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.823 1.101 9.547 1.00 0.00 C ATOM 0 H LEU A 3 3.781 -0.624 7.278 1.00 0.00 H new ATOM 0 HA LEU A 3 3.180 1.795 5.750 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.710 3.199 6.792 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.452 2.730 7.918 1.00 0.00 H new ATOM 0 HG LEU A 3 6.098 1.297 7.851 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.829 2.884 9.683 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.534 3.747 8.155 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.323 3.804 9.457 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.630 0.827 10.227 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.079 1.689 10.085 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.357 0.197 9.155 1.00 0.00 H new ATOM 45 N ILE A 4 5.026 1.058 4.282 1.00 0.00 N ATOM 46 CA ILE A 4 5.940 0.551 3.293 1.00 0.00 C ATOM 47 C ILE A 4 6.571 1.771 2.615 1.00 0.00 C ATOM 48 O ILE A 4 6.118 2.892 2.859 1.00 0.00 O ATOM 49 CB ILE A 4 5.113 -0.327 2.336 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.388 0.469 1.248 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.073 -1.177 3.101 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.710 -0.082 -0.125 1.00 0.00 C ATOM 0 H ILE A 4 4.397 1.769 3.910 1.00 0.00 H new ATOM 0 HA ILE A 4 6.747 -0.063 3.693 1.00 0.00 H new ATOM 0 HB ILE A 4 5.843 -0.974 1.850 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.312 0.429 1.418 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.681 1.518 1.302 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.508 -1.784 2.394 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.585 -1.828 3.809 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.391 -0.519 3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.184 0.499 -0.883 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.784 -0.018 -0.300 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.394 -1.124 -0.182 1.00 0.00 H new ATOM 63 N ASP A 5 7.546 1.572 1.726 1.00 0.00 N ATOM 64 CA ASP A 5 8.140 2.670 0.973 1.00 0.00 C ATOM 65 C ASP A 5 8.228 2.322 -0.501 1.00 0.00 C ATOM 66 O ASP A 5 9.299 2.066 -1.051 1.00 0.00 O ATOM 67 CB ASP A 5 9.480 3.054 1.587 1.00 0.00 C ATOM 68 CG ASP A 5 10.090 4.277 0.918 1.00 0.00 C ATOM 69 OD1 ASP A 5 9.314 5.232 0.687 1.00 0.00 O ATOM 70 OD2 ASP A 5 11.317 4.266 0.703 1.00 0.00 O ATOM 0 H ASP A 5 7.940 0.656 1.512 1.00 0.00 H new ATOM 0 HA ASP A 5 7.501 3.551 1.036 1.00 0.00 H new ATOM 0 HB2 ASP A 5 9.347 3.252 2.650 1.00 0.00 H new ATOM 0 HB3 ASP A 5 10.170 2.214 1.503 1.00 0.00 H new ATOM 74 N VAL A 6 7.056 2.298 -1.130 1.00 0.00 N ATOM 75 CA VAL A 6 6.923 2.256 -2.581 1.00 0.00 C ATOM 76 C VAL A 6 5.918 3.326 -3.022 1.00 0.00 C ATOM 77 O VAL A 6 4.873 3.493 -2.398 1.00 0.00 O ATOM 78 CB VAL A 6 6.538 0.847 -3.082 1.00 0.00 C ATOM 79 CG1 VAL A 6 6.397 0.819 -4.609 1.00 0.00 C ATOM 80 CG2 VAL A 6 7.599 -0.188 -2.681 1.00 0.00 C ATOM 0 H VAL A 6 6.162 2.307 -0.639 1.00 0.00 H new ATOM 0 HA VAL A 6 7.889 2.476 -3.036 1.00 0.00 H new ATOM 0 HB VAL A 6 5.582 0.599 -2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.125 -0.186 -4.931 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.621 1.520 -4.916 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.344 1.103 -5.067 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.304 -1.172 -3.046 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.559 0.088 -3.117 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.688 -0.216 -1.595 1.00 0.00 H new ATOM 90 N LYS A 7 6.273 4.045 -4.096 1.00 0.00 N ATOM 91 CA LYS A 7 5.494 5.110 -4.713 1.00 0.00 C ATOM 92 C LYS A 7 4.020 4.732 -4.896 1.00 0.00 C ATOM 93 O LYS A 7 3.697 3.868 -5.707 1.00 0.00 O ATOM 94 CB LYS A 7 6.164 5.537 -6.030 1.00 0.00 C ATOM 95 CG LYS A 7 6.366 4.410 -7.055 1.00 0.00 C ATOM 96 CD LYS A 7 7.119 4.945 -8.278 1.00 0.00 C ATOM 97 CE LYS A 7 7.253 3.844 -9.341 1.00 0.00 C ATOM 98 NZ LYS A 7 7.965 4.320 -10.546 1.00 0.00 N ATOM 0 H LYS A 7 7.158 3.886 -4.577 1.00 0.00 H new ATOM 0 HA LYS A 7 5.483 5.966 -4.038 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.561 6.320 -6.489 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.135 5.976 -5.800 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.925 3.591 -6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.400 4.006 -7.360 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.589 5.801 -8.695 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.107 5.296 -7.981 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.787 2.994 -8.917 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.261 3.489 -9.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.033 3.546 -11.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.443 5.115 -10.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.921 4.635 -10.283 1.00 0.00 H new ATOM 108 N CYS A 8 3.109 5.406 -4.184 1.00 0.00 N ATOM 109 CA CYS A 8 1.686 5.242 -4.472 1.00 0.00 C ATOM 110 C CYS A 8 1.334 5.965 -5.757 1.00 0.00 C ATOM 111 O CYS A 8 1.728 7.110 -5.944 1.00 0.00 O ATOM 112 CB CYS A 8 0.806 5.730 -3.336 1.00 0.00 C ATOM 113 SG CYS A 8 -0.442 7.008 -3.634 1.00 0.00 S ATOM 0 H CYS A 8 3.326 6.052 -3.425 1.00 0.00 H new ATOM 0 HA CYS A 8 1.496 4.175 -4.587 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.288 4.860 -2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.466 6.100 -2.552 1.00 0.00 H new ATOM 117 N PHE A 9 0.538 5.331 -6.611 1.00 0.00 N ATOM 118 CA PHE A 9 -0.186 6.043 -7.652 1.00 0.00 C ATOM 119 C PHE A 9 -1.648 6.246 -7.220 1.00 0.00 C ATOM 120 O PHE A 9 -2.396 6.950 -7.888 1.00 0.00 O ATOM 121 CB PHE A 9 -0.074 5.257 -8.967 1.00 0.00 C ATOM 122 CG PHE A 9 -0.184 6.114 -10.212 1.00 0.00 C ATOM 123 CD1 PHE A 9 0.968 6.724 -10.745 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.431 6.320 -10.834 1.00 0.00 C ATOM 125 CE1 PHE A 9 0.879 7.518 -11.901 1.00 0.00 C ATOM 126 CE2 PHE A 9 -1.520 7.114 -11.987 1.00 0.00 C ATOM 127 CZ PHE A 9 -0.365 7.709 -12.526 1.00 0.00 C ATOM 0 H PHE A 9 0.379 4.324 -6.601 1.00 0.00 H new ATOM 0 HA PHE A 9 0.246 7.031 -7.812 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.881 4.732 -8.984 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.856 4.498 -8.992 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.924 6.581 -10.263 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.320 5.866 -10.422 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.766 7.981 -12.309 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.478 7.269 -12.462 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.434 8.312 -13.419 1.00 0.00 H new ATOM 136 N ALA A 10 -2.050 5.622 -6.105 1.00 0.00 N ATOM 137 CA ALA A 10 -3.395 5.595 -5.556 1.00 0.00 C ATOM 138 C ALA A 10 -3.359 4.635 -4.371 1.00 0.00 C ATOM 139 O ALA A 10 -2.424 3.849 -4.248 1.00 0.00 O ATOM 140 CB ALA A 10 -4.410 5.094 -6.593 1.00 0.00 C ATOM 0 H ALA A 10 -1.395 5.091 -5.532 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.703 6.598 -5.260 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.407 5.085 -6.152 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.402 5.756 -7.459 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.143 4.085 -6.905 1.00 0.00 H new ATOM 146 N SER A 11 -4.380 4.661 -3.515 1.00 0.00 N ATOM 147 CA SER A 11 -4.557 3.661 -2.468 1.00 0.00 C ATOM 148 C SER A 11 -4.756 2.262 -3.043 1.00 0.00 C ATOM 149 O SER A 11 -4.303 1.285 -2.458 1.00 0.00 O ATOM 150 CB SER A 11 -5.772 4.055 -1.629 1.00 0.00 C ATOM 151 OG SER A 11 -5.419 5.132 -0.778 1.00 0.00 O ATOM 0 H SER A 11 -5.107 5.377 -3.530 1.00 0.00 H new ATOM 0 HA SER A 11 -3.655 3.631 -1.856 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.599 4.344 -2.278 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.112 3.205 -1.038 1.00 0.00 H new ATOM 0 HG SER A 11 -6.195 5.390 -0.238 1.00 0.00 H new ATOM 156 N SER A 12 -5.453 2.151 -4.175 1.00 0.00 N ATOM 157 CA SER A 12 -5.708 0.867 -4.799 1.00 0.00 C ATOM 158 C SER A 12 -4.391 0.162 -5.143 1.00 0.00 C ATOM 159 O SER A 12 -4.270 -1.044 -4.964 1.00 0.00 O ATOM 160 CB SER A 12 -6.589 1.099 -6.028 1.00 0.00 C ATOM 161 OG SER A 12 -6.258 2.353 -6.608 1.00 0.00 O ATOM 0 H SER A 12 -5.850 2.946 -4.676 1.00 0.00 H new ATOM 0 HA SER A 12 -6.235 0.204 -4.113 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.441 0.299 -6.753 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.641 1.082 -5.745 1.00 0.00 H new ATOM 0 HG SER A 12 -6.818 2.506 -7.397 1.00 0.00 H new ATOM 166 N GLU A 13 -3.393 0.929 -5.580 1.00 0.00 N ATOM 167 CA GLU A 13 -2.028 0.463 -5.772 1.00 0.00 C ATOM 168 C GLU A 13 -1.593 -0.429 -4.605 1.00 0.00 C ATOM 169 O GLU A 13 -1.207 -1.572 -4.812 1.00 0.00 O ATOM 170 CB GLU A 13 -1.123 1.688 -5.799 1.00 0.00 C ATOM 171 CG GLU A 13 0.242 1.451 -6.467 1.00 0.00 C ATOM 172 CD GLU A 13 1.119 0.464 -5.710 1.00 0.00 C ATOM 173 OE1 GLU A 13 1.264 0.672 -4.486 1.00 0.00 O ATOM 174 OE2 GLU A 13 1.600 -0.487 -6.362 1.00 0.00 O ATOM 0 H GLU A 13 -3.518 1.914 -5.815 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.965 -0.110 -6.697 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.637 2.493 -6.324 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.960 2.028 -4.776 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.084 1.083 -7.481 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.767 2.402 -6.552 1.00 0.00 H new ATOM 179 N CYS A 14 -1.695 0.095 -3.378 1.00 0.00 N ATOM 180 CA CYS A 14 -1.240 -0.490 -2.139 1.00 0.00 C ATOM 181 C CYS A 14 -1.870 -1.847 -1.957 1.00 0.00 C ATOM 182 O CYS A 14 -1.298 -2.731 -1.321 1.00 0.00 O ATOM 183 CB CYS A 14 -1.704 0.369 -0.964 1.00 0.00 C ATOM 184 SG CYS A 14 -1.429 2.127 -1.015 1.00 0.00 S ATOM 0 H CYS A 14 -2.131 1.005 -3.229 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.153 -0.560 -2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.775 0.207 -0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.219 -0.013 -0.066 1.00 0.00 H new ATOM 188 N TRP A 15 -3.084 -1.978 -2.486 1.00 0.00 N ATOM 189 CA TRP A 15 -3.815 -3.225 -2.371 1.00 0.00 C ATOM 190 C TRP A 15 -3.043 -4.269 -3.167 1.00 0.00 C ATOM 191 O TRP A 15 -2.496 -5.220 -2.605 1.00 0.00 O ATOM 192 CB TRP A 15 -5.259 -3.088 -2.864 1.00 0.00 C ATOM 193 CG TRP A 15 -6.151 -2.087 -2.206 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.810 -1.275 -1.186 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.532 -1.752 -2.536 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.876 -0.470 -0.857 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.967 -0.711 -1.660 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.458 -2.208 -3.497 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.254 -0.160 -1.727 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.751 -1.656 -3.578 1.00 0.00 C ATOM 201 CH2 TRP A 15 -10.152 -0.638 -2.694 1.00 0.00 C ATOM 0 H TRP A 15 -3.574 -1.241 -2.993 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.892 -3.524 -1.326 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -5.224 -2.850 -3.927 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.734 -4.065 -2.771 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.846 -1.259 -0.700 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.860 0.222 -0.108 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -8.171 -2.993 -4.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.551 0.622 -1.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.441 -2.018 -4.326 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.148 -0.225 -2.759 1.00 0.00 H new ATOM 211 N THR A 16 -2.943 -4.056 -4.478 1.00 0.00 N ATOM 212 CA THR A 16 -2.131 -4.878 -5.352 1.00 0.00 C ATOM 213 C THR A 16 -0.701 -5.010 -4.812 1.00 0.00 C ATOM 214 O THR A 16 -0.127 -6.089 -4.922 1.00 0.00 O ATOM 215 CB THR A 16 -2.191 -4.313 -6.779 1.00 0.00 C ATOM 216 OG1 THR A 16 -2.491 -2.934 -6.763 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.305 -4.997 -7.576 1.00 0.00 C ATOM 0 H THR A 16 -3.430 -3.300 -4.960 1.00 0.00 H new ATOM 0 HA THR A 16 -2.528 -5.893 -5.383 1.00 0.00 H new ATOM 0 HB THR A 16 -1.216 -4.489 -7.233 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.961 -2.492 -6.067 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.335 -4.586 -8.585 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.111 -6.068 -7.626 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.263 -4.824 -7.085 1.00 0.00 H new ATOM 225 N ALA A 17 -0.125 -3.967 -4.202 1.00 0.00 N ATOM 226 CA ALA A 17 1.238 -4.041 -3.703 1.00 0.00 C ATOM 227 C ALA A 17 1.360 -5.098 -2.613 1.00 0.00 C ATOM 228 O ALA A 17 2.134 -6.047 -2.756 1.00 0.00 O ATOM 229 CB ALA A 17 1.725 -2.671 -3.224 1.00 0.00 C ATOM 0 H ALA A 17 -0.585 -3.070 -4.046 1.00 0.00 H new ATOM 0 HA ALA A 17 1.886 -4.343 -4.526 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.747 -2.757 -2.856 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.696 -1.964 -4.053 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.079 -2.316 -2.421 1.00 0.00 H new ATOM 235 N CYS A 18 0.576 -4.972 -1.539 1.00 0.00 N ATOM 236 CA CYS A 18 0.617 -5.964 -0.474 1.00 0.00 C ATOM 237 C CYS A 18 0.268 -7.346 -1.016 1.00 0.00 C ATOM 238 O CYS A 18 0.801 -8.362 -0.571 1.00 0.00 O ATOM 239 CB CYS A 18 -0.270 -5.608 0.723 1.00 0.00 C ATOM 240 SG CYS A 18 0.743 -5.279 2.185 1.00 0.00 S ATOM 0 H CYS A 18 -0.081 -4.207 -1.389 1.00 0.00 H new ATOM 0 HA CYS A 18 1.641 -5.973 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.875 -4.732 0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.960 -6.426 0.928 1.00 0.00 H new ATOM 244 N LYS A 19 -0.647 -7.386 -1.983 1.00 0.00 N ATOM 245 CA LYS A 19 -1.036 -8.632 -2.593 1.00 0.00 C ATOM 246 C LYS A 19 0.114 -9.324 -3.315 1.00 0.00 C ATOM 247 O LYS A 19 0.299 -10.529 -3.172 1.00 0.00 O ATOM 248 CB LYS A 19 -2.229 -8.366 -3.491 1.00 0.00 C ATOM 249 CG LYS A 19 -3.454 -8.260 -2.615 1.00 0.00 C ATOM 250 CD LYS A 19 -4.596 -9.213 -2.976 1.00 0.00 C ATOM 251 CE LYS A 19 -5.253 -8.837 -4.312 1.00 0.00 C ATOM 252 NZ LYS A 19 -6.367 -9.745 -4.658 1.00 0.00 N ATOM 0 H LYS A 19 -1.126 -6.565 -2.353 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.324 -9.341 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.083 -7.446 -4.056 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.347 -9.171 -4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.160 -8.445 -1.582 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.827 -7.237 -2.661 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.214 -10.232 -3.033 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.346 -9.197 -2.185 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.624 -7.813 -4.258 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.505 -8.864 -5.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.782 -9.455 -5.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.010 -10.719 -4.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.094 -9.701 -3.916 1.00 0.00 H new ATOM 262 N LYS A 20 0.869 -8.557 -4.091 1.00 0.00 N ATOM 263 CA LYS A 20 2.048 -9.053 -4.790 1.00 0.00 C ATOM 264 C LYS A 20 3.034 -9.710 -3.818 1.00 0.00 C ATOM 265 O LYS A 20 3.458 -10.835 -4.065 1.00 0.00 O ATOM 266 CB LYS A 20 2.719 -7.939 -5.606 1.00 0.00 C ATOM 267 CG LYS A 20 1.945 -7.569 -6.884 1.00 0.00 C ATOM 268 CD LYS A 20 1.976 -8.627 -7.996 1.00 0.00 C ATOM 269 CE LYS A 20 3.387 -8.845 -8.565 1.00 0.00 C ATOM 270 NZ LYS A 20 3.389 -9.780 -9.708 1.00 0.00 N ATOM 0 H LYS A 20 0.680 -7.568 -4.254 1.00 0.00 H new ATOM 0 HA LYS A 20 1.721 -9.821 -5.491 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.820 -7.052 -4.981 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.726 -8.254 -5.878 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.906 -7.376 -6.617 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.351 -6.638 -7.279 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.596 -9.571 -7.605 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.307 -8.323 -8.801 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.802 -7.888 -8.880 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.038 -9.231 -7.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.361 -9.897 -10.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.018 -10.702 -9.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.790 -9.400 -10.468 1.00 0.00 H new ATOM 280 N VAL A 21 3.422 -9.020 -2.740 1.00 0.00 N ATOM 281 CA VAL A 21 4.333 -9.594 -1.764 1.00 0.00 C ATOM 282 C VAL A 21 3.697 -10.759 -0.997 1.00 0.00 C ATOM 283 O VAL A 21 4.193 -11.879 -1.072 1.00 0.00 O ATOM 284 CB VAL A 21 4.887 -8.528 -0.797 1.00 0.00 C ATOM 285 CG1 VAL A 21 6.366 -8.292 -1.099 1.00 0.00 C ATOM 286 CG2 VAL A 21 4.199 -7.167 -0.827 1.00 0.00 C ATOM 0 H VAL A 21 3.118 -8.070 -2.529 1.00 0.00 H new ATOM 0 HA VAL A 21 5.175 -9.997 -2.327 1.00 0.00 H new ATOM 0 HB VAL A 21 4.702 -8.945 0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.761 -7.539 -0.417 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.917 -9.224 -0.969 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.477 -7.945 -2.126 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.675 -6.503 -0.106 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.283 -6.739 -1.826 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.146 -7.286 -0.571 1.00 0.00 H new ATOM 296 N THR A 22 2.659 -10.491 -0.200 1.00 0.00 N ATOM 297 CA THR A 22 2.106 -11.472 0.722 1.00 0.00 C ATOM 298 C THR A 22 0.785 -12.017 0.199 1.00 0.00 C ATOM 299 O THR A 22 0.549 -13.223 0.221 1.00 0.00 O ATOM 300 CB THR A 22 1.883 -10.836 2.103 1.00 0.00 C ATOM 301 OG1 THR A 22 1.041 -9.702 2.003 1.00 0.00 O ATOM 302 CG2 THR A 22 3.202 -10.418 2.754 1.00 0.00 C ATOM 0 H THR A 22 2.183 -9.589 -0.180 1.00 0.00 H new ATOM 0 HA THR A 22 2.818 -12.293 0.810 1.00 0.00 H new ATOM 0 HB THR A 22 1.409 -11.594 2.727 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.135 -9.303 1.113 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.002 -9.973 3.729 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.839 -11.293 2.879 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.706 -9.690 2.119 1.00 0.00 H new ATOM 310 N GLY A 23 -0.103 -11.100 -0.179 1.00 0.00 N ATOM 311 CA GLY A 23 -1.525 -11.387 -0.334 1.00 0.00 C ATOM 312 C GLY A 23 -2.402 -10.421 0.469 1.00 0.00 C ATOM 313 O GLY A 23 -3.620 -10.419 0.290 1.00 0.00 O ATOM 0 H GLY A 23 0.146 -10.133 -0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.793 -11.327 -1.389 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.725 -12.409 -0.012 1.00 0.00 H new ATOM 317 N SER A 24 -1.815 -9.603 1.352 1.00 0.00 N ATOM 318 CA SER A 24 -2.542 -8.856 2.385 1.00 0.00 C ATOM 319 C SER A 24 -3.229 -7.605 1.825 1.00 0.00 C ATOM 320 O SER A 24 -2.969 -6.493 2.279 1.00 0.00 O ATOM 321 CB SER A 24 -1.575 -8.485 3.521 1.00 0.00 C ATOM 322 OG SER A 24 -0.859 -9.629 3.955 1.00 0.00 O ATOM 0 H SER A 24 -0.808 -9.440 1.369 1.00 0.00 H new ATOM 0 HA SER A 24 -3.334 -9.498 2.772 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.878 -7.720 3.178 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.131 -8.058 4.356 1.00 0.00 H new ATOM 0 HG SER A 24 -0.045 -9.728 3.418 1.00 0.00 H new ATOM 327 N GLY A 25 -4.100 -7.778 0.832 1.00 0.00 N ATOM 328 CA GLY A 25 -4.434 -6.767 -0.162 1.00 0.00 C ATOM 329 C GLY A 25 -5.325 -5.606 0.295 1.00 0.00 C ATOM 330 O GLY A 25 -6.115 -5.119 -0.510 1.00 0.00 O ATOM 0 H GLY A 25 -4.606 -8.653 0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.503 -6.349 -0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.928 -7.264 -0.997 1.00 0.00 H new ATOM 334 N GLN A 26 -5.268 -5.192 1.560 1.00 0.00 N ATOM 335 CA GLN A 26 -6.160 -4.220 2.156 1.00 0.00 C ATOM 336 C GLN A 26 -5.314 -3.077 2.707 1.00 0.00 C ATOM 337 O GLN A 26 -4.412 -3.340 3.500 1.00 0.00 O ATOM 338 CB GLN A 26 -6.939 -4.910 3.277 1.00 0.00 C ATOM 339 CG GLN A 26 -7.516 -6.242 2.792 1.00 0.00 C ATOM 340 CD GLN A 26 -8.420 -6.891 3.833 1.00 0.00 C ATOM 341 OE1 GLN A 26 -7.997 -7.779 4.561 1.00 0.00 O ATOM 342 NE2 GLN A 26 -9.678 -6.462 3.904 1.00 0.00 N ATOM 0 H GLN A 26 -4.570 -5.543 2.216 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.866 -3.822 1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.283 -5.081 4.131 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.745 -4.261 3.619 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.081 -6.079 1.874 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.700 -6.922 2.547 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.000 -5.720 3.283 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.320 -6.875 4.580 1.00 0.00 H new ATOM 349 N GLY A 27 -5.562 -1.831 2.292 1.00 0.00 N ATOM 350 CA GLY A 27 -4.720 -0.720 2.703 1.00 0.00 C ATOM 351 C GLY A 27 -5.189 0.617 2.136 1.00 0.00 C ATOM 352 O GLY A 27 -6.259 0.694 1.531 1.00 0.00 O ATOM 0 H GLY A 27 -6.334 -1.575 1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.706 -0.663 3.791 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.696 -0.907 2.381 1.00 0.00 H new ATOM 356 N LYS A 28 -4.374 1.661 2.304 1.00 0.00 N ATOM 357 CA LYS A 28 -4.485 2.939 1.618 1.00 0.00 C ATOM 358 C LYS A 28 -3.083 3.501 1.422 1.00 0.00 C ATOM 359 O LYS A 28 -2.149 3.088 2.108 1.00 0.00 O ATOM 360 CB LYS A 28 -5.348 3.936 2.405 1.00 0.00 C ATOM 361 CG LYS A 28 -6.850 3.664 2.271 1.00 0.00 C ATOM 362 CD LYS A 28 -7.641 4.858 2.825 1.00 0.00 C ATOM 363 CE LYS A 28 -9.145 4.689 2.553 1.00 0.00 C ATOM 364 NZ LYS A 28 -9.928 5.838 3.048 1.00 0.00 N ATOM 0 H LYS A 28 -3.586 1.632 2.951 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.974 2.782 0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.070 3.897 3.458 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.135 4.947 2.057 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.108 3.498 1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.115 2.756 2.813 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.469 4.948 3.897 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.285 5.780 2.366 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.309 4.573 1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.500 3.776 3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.936 5.684 2.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.792 5.934 4.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.608 6.706 2.574 1.00 0.00 H new ATOM 374 N CYS A 29 -2.940 4.425 0.466 1.00 0.00 N ATOM 375 CA CYS A 29 -1.659 5.052 0.204 1.00 0.00 C ATOM 376 C CYS A 29 -1.512 6.278 1.095 1.00 0.00 C ATOM 377 O CYS A 29 -2.475 7.011 1.315 1.00 0.00 O ATOM 378 CB CYS A 29 -1.415 5.406 -1.266 1.00 0.00 C ATOM 379 SG CYS A 29 -1.393 7.137 -1.777 1.00 0.00 S ATOM 0 H CYS A 29 -3.699 4.749 -0.133 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.892 4.314 0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.458 4.970 -1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.182 4.903 -1.854 1.00 0.00 H new ATOM 383 N GLN A 30 -0.301 6.493 1.602 1.00 0.00 N ATOM 384 CA GLN A 30 0.085 7.687 2.318 1.00 0.00 C ATOM 385 C GLN A 30 0.897 8.514 1.328 1.00 0.00 C ATOM 386 O GLN A 30 2.077 8.236 1.149 1.00 0.00 O ATOM 387 CB GLN A 30 0.957 7.278 3.518 1.00 0.00 C ATOM 388 CG GLN A 30 1.087 8.366 4.589 1.00 0.00 C ATOM 389 CD GLN A 30 -0.066 8.314 5.591 1.00 0.00 C ATOM 390 OE1 GLN A 30 -0.045 7.522 6.534 1.00 0.00 O ATOM 391 NE2 GLN A 30 -1.083 9.147 5.401 1.00 0.00 N ATOM 0 H GLN A 30 0.456 5.815 1.519 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.769 8.251 2.693 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.535 6.382 3.973 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.952 7.014 3.159 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.033 8.246 5.117 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.110 9.346 4.112 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.073 9.792 4.611 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.874 9.142 6.045 1.00 0.00 H new ATOM 398 N ASN A 31 0.307 9.526 0.687 1.00 0.00 N ATOM 399 CA ASN A 31 1.061 10.543 -0.047 1.00 0.00 C ATOM 400 C ASN A 31 1.717 9.979 -1.320 1.00 0.00 C ATOM 401 O ASN A 31 1.227 10.196 -2.426 1.00 0.00 O ATOM 402 CB ASN A 31 2.079 11.217 0.901 1.00 0.00 C ATOM 403 CG ASN A 31 1.412 12.012 2.023 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.217 12.290 1.991 1.00 0.00 O ATOM 405 ND2 ASN A 31 2.178 12.365 3.053 1.00 0.00 N ATOM 0 H ASN A 31 -0.704 9.663 0.663 1.00 0.00 H new ATOM 0 HA ASN A 31 0.366 11.306 -0.398 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.723 10.453 1.337 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.721 11.882 0.323 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.774 12.877 3.837 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.169 12.123 3.058 1.00 0.00 H new ATOM 411 N ASN A 32 2.829 9.261 -1.163 1.00 0.00 N ATOM 412 CA ASN A 32 3.515 8.434 -2.139 1.00 0.00 C ATOM 413 C ASN A 32 4.314 7.328 -1.452 1.00 0.00 C ATOM 414 O ASN A 32 5.404 6.966 -1.876 1.00 0.00 O ATOM 415 CB ASN A 32 4.362 9.298 -3.083 1.00 0.00 C ATOM 416 CG ASN A 32 3.891 9.005 -4.476 1.00 0.00 C ATOM 417 OD1 ASN A 32 4.573 8.374 -5.277 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.633 9.356 -4.688 1.00 0.00 N ATOM 0 H ASN A 32 3.312 9.247 -0.265 1.00 0.00 H new ATOM 0 HA ASN A 32 2.775 7.932 -2.762 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.244 10.356 -2.849 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.421 9.064 -2.976 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.173 9.101 -5.562 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.123 9.881 -3.978 1.00 0.00 H new ATOM 424 N GLN A 33 3.725 6.769 -0.402 1.00 0.00 N ATOM 425 CA GLN A 33 4.092 5.550 0.277 1.00 0.00 C ATOM 426 C GLN A 33 2.760 4.841 0.522 1.00 0.00 C ATOM 427 O GLN A 33 1.720 5.357 0.112 1.00 0.00 O ATOM 428 CB GLN A 33 4.787 5.909 1.593 1.00 0.00 C ATOM 429 CG GLN A 33 6.151 6.564 1.353 1.00 0.00 C ATOM 430 CD GLN A 33 6.873 6.843 2.669 1.00 0.00 C ATOM 431 OE1 GLN A 33 6.277 7.346 3.616 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.162 6.533 2.743 1.00 0.00 N ATOM 0 H GLN A 33 2.907 7.202 0.027 1.00 0.00 H new ATOM 0 HA GLN A 33 4.780 4.919 -0.286 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.154 6.586 2.166 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.916 5.009 2.194 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.765 5.913 0.730 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.017 7.496 0.805 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.633 6.116 1.940 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.681 6.712 3.603 1.00 0.00 H new ATOM 439 N CYS A 34 2.736 3.681 1.183 1.00 0.00 N ATOM 440 CA CYS A 34 1.541 2.853 1.201 1.00 0.00 C ATOM 441 C CYS A 34 1.473 2.040 2.480 1.00 0.00 C ATOM 442 O CYS A 34 2.492 1.844 3.147 1.00 0.00 O ATOM 443 CB CYS A 34 1.514 1.995 -0.064 1.00 0.00 C ATOM 444 SG CYS A 34 0.541 2.369 -1.533 1.00 0.00 S ATOM 0 H CYS A 34 3.525 3.302 1.706 1.00 0.00 H new ATOM 0 HA CYS A 34 0.646 3.475 1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.548 1.919 -0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.208 0.998 0.254 1.00 0.00 H new ATOM 448 N ARG A 35 0.249 1.682 2.882 1.00 0.00 N ATOM 449 CA ARG A 35 -0.053 1.211 4.224 1.00 0.00 C ATOM 450 C ARG A 35 -1.124 0.153 4.156 1.00 0.00 C ATOM 451 O ARG A 35 -2.274 0.441 3.838 1.00 0.00 O ATOM 452 CB ARG A 35 -0.533 2.364 5.106 1.00 0.00 C ATOM 453 CG ARG A 35 0.623 3.347 5.161 1.00 0.00 C ATOM 454 CD ARG A 35 0.420 4.487 6.143 1.00 0.00 C ATOM 455 NE ARG A 35 0.531 3.885 7.456 1.00 0.00 N ATOM 456 CZ ARG A 35 0.393 4.489 8.638 1.00 0.00 C ATOM 457 NH1 ARG A 35 0.139 5.804 8.686 1.00 0.00 N ATOM 458 NH2 ARG A 35 0.512 3.759 9.756 1.00 0.00 N ATOM 0 H ARG A 35 -0.567 1.714 2.270 1.00 0.00 H new ATOM 0 HA ARG A 35 0.855 0.793 4.659 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.425 2.831 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.795 2.011 6.104 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.532 2.808 5.429 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.780 3.763 4.166 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.170 5.265 6.003 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.555 4.955 6.006 1.00 0.00 H new ATOM 0 HE ARG A 35 0.738 2.887 7.480 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.052 6.338 7.822 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.033 6.270 9.587 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.705 2.759 9.694 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.410 4.203 10.668 1.00 0.00 H new ATOM 469 N CYS A 36 -0.714 -1.068 4.456 1.00 0.00 N ATOM 470 CA CYS A 36 -1.568 -2.229 4.430 1.00 0.00 C ATOM 471 C CYS A 36 -2.205 -2.454 5.798 1.00 0.00 C ATOM 472 O CYS A 36 -2.328 -1.518 6.590 1.00 0.00 O ATOM 473 CB CYS A 36 -0.783 -3.440 3.935 1.00 0.00 C ATOM 474 SG CYS A 36 0.364 -3.272 2.560 1.00 0.00 S ATOM 0 H CYS A 36 0.246 -1.277 4.730 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.387 -2.068 3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.218 -3.827 4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.509 -4.205 3.659 1.00 0.00 H new ATOM 478 N TYR A 37 -2.584 -3.695 6.099 1.00 0.00 N ATOM 479 CA TYR A 37 -3.280 -4.078 7.313 1.00 0.00 C ATOM 480 C TYR A 37 -2.543 -5.243 7.978 1.00 0.00 C ATOM 481 O TYR A 37 -1.721 -5.896 7.333 1.00 0.00 O ATOM 482 CB TYR A 37 -4.738 -4.407 6.967 1.00 0.00 C ATOM 483 CG TYR A 37 -5.048 -5.884 6.792 1.00 0.00 C ATOM 484 CD1 TYR A 37 -4.639 -6.563 5.630 1.00 0.00 C ATOM 485 CD2 TYR A 37 -5.686 -6.592 7.827 1.00 0.00 C ATOM 486 CE1 TYR A 37 -4.931 -7.930 5.473 1.00 0.00 C ATOM 487 CE2 TYR A 37 -5.943 -7.966 7.685 1.00 0.00 C ATOM 488 CZ TYR A 37 -5.596 -8.626 6.499 1.00 0.00 C ATOM 489 OH TYR A 37 -5.860 -9.957 6.367 1.00 0.00 O ATOM 0 H TYR A 37 -2.406 -4.485 5.478 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.293 -3.261 8.034 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.379 -4.009 7.754 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.002 -3.886 6.047 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.100 -6.034 4.858 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.978 -6.079 8.731 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.645 -8.444 4.567 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -6.409 -8.514 8.491 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.323 -10.280 7.168 1.00 0.00 H new TER 498 TYR A 37