USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 244 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 Single : A 9 GLN : amide:sc= -0.0815 X(o=-0.081,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.378 X(o=-0.38,f=-0.13) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -9.71! C(o=-9.7!,f=-14!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 0.458 4.734 -3.436 1.00 0.00 N ATOM 54 CA CYS A 5 -0.406 3.579 -3.611 1.00 0.00 C ATOM 55 C CYS A 5 -0.964 3.183 -2.243 1.00 0.00 C ATOM 56 O CYS A 5 -0.518 2.205 -1.645 1.00 0.00 O ATOM 57 CB CYS A 5 0.331 2.418 -4.284 1.00 0.00 C ATOM 58 SG CYS A 5 -0.605 0.847 -4.345 1.00 0.00 S ATOM 0 HA CYS A 5 -1.230 3.836 -4.277 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.589 2.711 -5.302 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.268 2.246 -3.755 1.00 0.00 H new ATOM 63 N PRO A 6 -1.958 3.985 -1.774 1.00 0.00 N ATOM 64 CA PRO A 6 -2.581 3.729 -0.487 1.00 0.00 C ATOM 65 C PRO A 6 -3.535 2.535 -0.568 1.00 0.00 C ATOM 66 O PRO A 6 -3.810 2.028 -1.654 1.00 0.00 O ATOM 67 CB PRO A 6 -3.284 5.027 -0.125 1.00 0.00 C ATOM 68 CG PRO A 6 -3.419 5.804 -1.424 1.00 0.00 C ATOM 69 CD PRO A 6 -2.511 5.152 -2.454 1.00 0.00 C ATOM 0 HA PRO A 6 -1.860 3.454 0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.261 4.832 0.317 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.709 5.591 0.609 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.453 5.796 -1.768 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.140 6.847 -1.275 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.067 4.864 -3.346 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.723 5.833 -2.775 1.00 0.00 H new ATOM 77 N PRO A 7 -4.027 2.111 0.627 1.00 0.00 N ATOM 78 CA PRO A 7 -4.944 0.986 0.702 1.00 0.00 C ATOM 79 C PRO A 7 -6.343 1.388 0.230 1.00 0.00 C ATOM 80 O PRO A 7 -6.802 2.494 0.508 1.00 0.00 O ATOM 81 CB PRO A 7 -4.911 0.548 2.157 1.00 0.00 C ATOM 82 CG PRO A 7 -4.340 1.723 2.934 1.00 0.00 C ATOM 83 CD PRO A 7 -3.723 2.687 1.934 1.00 0.00 C ATOM 0 HA PRO A 7 -4.657 0.164 0.046 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.910 0.294 2.511 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.293 -0.341 2.283 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.123 2.218 3.508 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.590 1.381 3.647 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.146 3.686 2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.648 2.780 2.085 1.00 0.00 H new ATOM 91 N GLY A 8 -6.981 0.466 -0.476 1.00 0.00 N ATOM 92 CA GLY A 8 -8.319 0.710 -0.989 1.00 0.00 C ATOM 93 C GLY A 8 -8.824 -0.488 -1.795 1.00 0.00 C ATOM 94 O GLY A 8 -8.744 -0.493 -3.023 1.00 0.00 O ATOM 0 H GLY A 8 -6.597 -0.451 -0.705 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.999 0.908 -0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.314 1.600 -1.618 1.00 0.00 H new ATOM 98 N GLN A 9 -9.332 -1.475 -1.072 1.00 0.00 N ATOM 99 CA GLN A 9 -9.850 -2.677 -1.705 1.00 0.00 C ATOM 100 C GLN A 9 -11.271 -2.963 -1.216 1.00 0.00 C ATOM 101 O GLN A 9 -11.683 -4.120 -1.137 1.00 0.00 O ATOM 102 CB GLN A 9 -8.930 -3.872 -1.447 1.00 0.00 C ATOM 103 CG GLN A 9 -8.770 -4.127 0.053 1.00 0.00 C ATOM 104 CD GLN A 9 -7.349 -3.801 0.516 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.427 -4.587 0.376 1.00 0.00 O ATOM 106 NE2 GLN A 9 -7.224 -2.600 1.074 1.00 0.00 N ATOM 0 H GLN A 9 -9.396 -1.467 -0.054 1.00 0.00 H new ATOM 0 HA GLN A 9 -9.883 -2.512 -2.782 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.338 -4.760 -1.929 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -7.953 -3.687 -1.894 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.485 -3.519 0.607 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.998 -5.170 0.275 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -8.037 -1.991 1.160 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.315 -2.288 1.415 1.00 0.00 H new ATOM 115 N PHE A 10 -11.982 -1.890 -0.901 1.00 0.00 N ATOM 116 CA PHE A 10 -13.348 -2.012 -0.423 1.00 0.00 C ATOM 117 C PHE A 10 -14.264 -2.568 -1.515 1.00 0.00 C ATOM 118 O PHE A 10 -13.798 -3.214 -2.452 1.00 0.00 O ATOM 119 CB PHE A 10 -13.818 -0.605 -0.048 1.00 0.00 C ATOM 120 CG PHE A 10 -13.881 0.365 -1.229 1.00 0.00 C ATOM 121 CD1 PHE A 10 -13.295 0.037 -2.411 1.00 0.00 C ATOM 122 CD2 PHE A 10 -14.523 1.557 -1.096 1.00 0.00 C ATOM 123 CE1 PHE A 10 -13.353 0.937 -3.507 1.00 0.00 C ATOM 124 CE2 PHE A 10 -14.582 2.457 -2.193 1.00 0.00 C ATOM 125 CZ PHE A 10 -13.996 2.129 -3.375 1.00 0.00 C ATOM 0 H PHE A 10 -11.637 -0.932 -0.968 1.00 0.00 H new ATOM 0 HA PHE A 10 -13.385 -2.694 0.427 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -14.806 -0.672 0.407 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -13.146 -0.198 0.708 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.785 -0.909 -2.516 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -14.988 1.819 -0.157 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -12.887 0.676 -4.446 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -15.093 3.403 -2.088 1.00 0.00 H new ATOM 0 HZ PHE A 10 -14.041 2.814 -4.209 1.00 0.00 H new ATOM 135 N ARG A 11 -15.552 -2.298 -1.357 1.00 0.00 N ATOM 136 CA ARG A 11 -16.537 -2.763 -2.318 1.00 0.00 C ATOM 137 C ARG A 11 -17.167 -1.576 -3.049 1.00 0.00 C ATOM 138 O ARG A 11 -18.238 -1.705 -3.641 1.00 0.00 O ATOM 139 CB ARG A 11 -17.639 -3.572 -1.630 1.00 0.00 C ATOM 140 CG ARG A 11 -17.676 -5.008 -2.158 1.00 0.00 C ATOM 141 CD ARG A 11 -18.642 -5.133 -3.338 1.00 0.00 C ATOM 142 NE ARG A 11 -18.341 -6.359 -4.110 1.00 0.00 N ATOM 143 CZ ARG A 11 -18.619 -7.609 -3.684 1.00 0.00 C ATOM 144 NH1 ARG A 11 -19.208 -7.810 -2.486 1.00 0.00 N ATOM 145 NH2 ARG A 11 -18.306 -8.633 -4.457 1.00 0.00 N ATOM 0 H ARG A 11 -15.936 -1.763 -0.578 1.00 0.00 H new ATOM 0 HA ARG A 11 -16.024 -3.405 -3.034 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -17.470 -3.581 -0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -18.604 -3.094 -1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -16.676 -5.311 -2.468 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -17.981 -5.685 -1.360 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -19.670 -5.164 -2.976 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -18.558 -4.258 -3.982 1.00 0.00 H new ATOM 0 HE ARG A 11 -17.895 -6.253 -5.021 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -19.447 -7.014 -1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -19.415 -8.758 -2.172 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.861 -8.473 -5.361 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.509 -9.584 -4.150 1.00 0.00 H new ATOM 158 N CYS A 12 -16.476 -0.448 -2.984 1.00 0.00 N ATOM 159 CA CYS A 12 -16.955 0.761 -3.633 1.00 0.00 C ATOM 160 C CYS A 12 -18.089 1.343 -2.788 1.00 0.00 C ATOM 161 O CYS A 12 -19.176 1.610 -3.299 1.00 0.00 O ATOM 162 CB CYS A 12 -17.396 0.493 -5.073 1.00 0.00 C ATOM 163 SG CYS A 12 -17.401 1.965 -6.161 1.00 0.00 S ATOM 0 H CYS A 12 -15.588 -0.345 -2.492 1.00 0.00 H new ATOM 0 HA CYS A 12 -16.144 1.486 -3.700 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -16.737 -0.259 -5.506 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -18.399 0.067 -5.058 1.00 0.00 H new ATOM 168 N SER A 13 -17.798 1.524 -1.508 1.00 0.00 N ATOM 169 CA SER A 13 -18.780 2.070 -0.586 1.00 0.00 C ATOM 170 C SER A 13 -18.116 3.088 0.343 1.00 0.00 C ATOM 171 O SER A 13 -18.733 3.556 1.298 1.00 0.00 O ATOM 172 CB SER A 13 -19.444 0.960 0.231 1.00 0.00 C ATOM 173 OG SER A 13 -18.495 0.020 0.726 1.00 0.00 O ATOM 0 H SER A 13 -16.896 1.302 -1.087 1.00 0.00 H new ATOM 0 HA SER A 13 -19.555 2.570 -1.167 1.00 0.00 H new ATOM 0 HB2 SER A 13 -19.987 1.401 1.067 1.00 0.00 H new ATOM 0 HB3 SER A 13 -20.177 0.443 -0.388 1.00 0.00 H new ATOM 0 HG SER A 13 -18.959 -0.671 1.243 1.00 0.00 H new ATOM 179 N GLU A 14 -16.868 3.402 0.029 1.00 0.00 N ATOM 180 CA GLU A 14 -16.114 4.357 0.823 1.00 0.00 C ATOM 181 C GLU A 14 -14.678 4.461 0.307 1.00 0.00 C ATOM 182 O GLU A 14 -13.912 3.503 0.395 1.00 0.00 O ATOM 183 CB GLU A 14 -16.138 3.977 2.305 1.00 0.00 C ATOM 184 CG GLU A 14 -15.888 2.479 2.491 1.00 0.00 C ATOM 185 CD GLU A 14 -16.032 2.077 3.960 1.00 0.00 C ATOM 186 OE1 GLU A 14 -15.140 2.366 4.772 1.00 0.00 O ATOM 187 OE2 GLU A 14 -17.118 1.443 4.249 1.00 0.00 O ATOM 0 H GLU A 14 -16.360 3.012 -0.765 1.00 0.00 H new ATOM 0 HA GLU A 14 -16.586 5.335 0.724 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -15.379 4.545 2.842 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -17.102 4.245 2.737 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -16.593 1.911 1.884 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -14.888 2.227 2.138 1.00 0.00 H new ATOM 195 N PRO A 15 -14.347 5.664 -0.235 1.00 0.00 N ATOM 196 CA PRO A 15 -13.017 5.906 -0.766 1.00 0.00 C ATOM 197 C PRO A 15 -12.002 6.096 0.364 1.00 0.00 C ATOM 198 O PRO A 15 -12.043 7.098 1.077 1.00 0.00 O ATOM 199 CB PRO A 15 -13.162 7.135 -1.647 1.00 0.00 C ATOM 200 CG PRO A 15 -14.454 7.808 -1.214 1.00 0.00 C ATOM 201 CD PRO A 15 -15.229 6.822 -0.356 1.00 0.00 C ATOM 0 HA PRO A 15 -12.634 5.063 -1.342 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.312 7.806 -1.524 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -13.200 6.858 -2.701 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.241 8.717 -0.652 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.042 8.101 -2.084 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -15.463 7.245 0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -16.177 6.551 -0.822 1.00 0.00 H new ATOM 209 N PRO A 16 -11.093 5.094 0.495 1.00 0.00 N ATOM 210 CA PRO A 16 -10.069 5.142 1.525 1.00 0.00 C ATOM 211 C PRO A 16 -8.969 6.139 1.159 1.00 0.00 C ATOM 212 O PRO A 16 -8.740 7.109 1.880 1.00 0.00 O ATOM 213 CB PRO A 16 -9.562 3.714 1.642 1.00 0.00 C ATOM 214 CG PRO A 16 -9.985 3.015 0.360 1.00 0.00 C ATOM 215 CD PRO A 16 -11.014 3.893 -0.331 1.00 0.00 C ATOM 0 HA PRO A 16 -10.452 5.494 2.483 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.479 3.693 1.759 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.987 3.219 2.515 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.124 2.853 -0.289 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.406 2.034 0.581 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.709 4.133 -1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -11.981 3.393 -0.396 1.00 0.00 H new ATOM 223 N GLY A 17 -8.316 5.866 0.039 1.00 0.00 N ATOM 224 CA GLY A 17 -7.244 6.728 -0.431 1.00 0.00 C ATOM 225 C GLY A 17 -7.317 6.914 -1.948 1.00 0.00 C ATOM 226 O GLY A 17 -6.792 6.098 -2.704 1.00 0.00 O ATOM 0 H GLY A 17 -8.508 5.061 -0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.310 7.698 0.062 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.280 6.297 -0.160 1.00 0.00 H new ATOM 230 N ALA A 18 -7.972 7.994 -2.349 1.00 0.00 N ATOM 231 CA ALA A 18 -8.121 8.298 -3.762 1.00 0.00 C ATOM 232 C ALA A 18 -6.757 8.676 -4.344 1.00 0.00 C ATOM 233 O ALA A 18 -6.115 9.614 -3.873 1.00 0.00 O ATOM 234 CB ALA A 18 -9.158 9.409 -3.939 1.00 0.00 C ATOM 0 H ALA A 18 -8.406 8.669 -1.720 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.482 7.425 -4.306 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.270 9.637 -4.999 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.116 9.080 -3.536 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.828 10.302 -3.409 1.00 0.00 H new ATOM 240 N HIS A 19 -6.354 7.925 -5.359 1.00 0.00 N ATOM 241 CA HIS A 19 -5.078 8.169 -6.010 1.00 0.00 C ATOM 242 C HIS A 19 -4.863 7.139 -7.120 1.00 0.00 C ATOM 243 O HIS A 19 -4.247 6.098 -6.896 1.00 0.00 O ATOM 244 CB HIS A 19 -3.941 8.184 -4.987 1.00 0.00 C ATOM 245 CG HIS A 19 -3.145 9.468 -4.972 1.00 0.00 C ATOM 246 ND1 HIS A 19 -1.794 9.509 -4.676 1.00 0.00 N ATOM 247 CD2 HIS A 19 -3.524 10.754 -5.221 1.00 0.00 C ATOM 248 CE1 HIS A 19 -1.389 10.768 -4.745 1.00 0.00 C ATOM 249 NE2 HIS A 19 -2.463 11.539 -5.082 1.00 0.00 N ATOM 0 H HIS A 19 -6.889 7.147 -5.746 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.085 9.155 -6.474 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.357 8.015 -3.994 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.267 7.353 -5.196 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.519 11.079 -5.486 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.385 11.122 -4.566 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.452 12.551 -5.207 1.00 0.00 H new ATOM 257 N GLY A 20 -5.384 7.464 -8.294 1.00 0.00 N ATOM 258 CA GLY A 20 -5.257 6.580 -9.440 1.00 0.00 C ATOM 259 C GLY A 20 -3.850 5.983 -9.519 1.00 0.00 C ATOM 260 O GLY A 20 -3.655 4.922 -10.108 1.00 0.00 O ATOM 0 H GLY A 20 -5.895 8.328 -8.476 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.992 5.779 -9.369 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.474 7.131 -10.355 1.00 0.00 H new ATOM 264 N GLU A 21 -2.907 6.692 -8.917 1.00 0.00 N ATOM 265 CA GLU A 21 -1.524 6.246 -8.911 1.00 0.00 C ATOM 266 C GLU A 21 -1.455 4.734 -8.687 1.00 0.00 C ATOM 267 O GLU A 21 -0.525 4.076 -9.150 1.00 0.00 O ATOM 268 CB GLU A 21 -0.710 6.995 -7.854 1.00 0.00 C ATOM 269 CG GLU A 21 0.686 7.336 -8.377 1.00 0.00 C ATOM 270 CD GLU A 21 0.604 8.119 -9.690 1.00 0.00 C ATOM 271 OE1 GLU A 21 -0.277 8.977 -9.846 1.00 0.00 O ATOM 272 OE2 GLU A 21 1.499 7.809 -10.566 1.00 0.00 O ATOM 0 H GLU A 21 -3.073 7.573 -8.430 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.087 6.470 -9.884 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.230 7.910 -7.571 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.626 6.385 -6.955 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.224 7.923 -7.632 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.254 6.419 -8.531 1.00 0.00 H new ATOM 280 N CYS A 22 -2.452 4.228 -7.976 1.00 0.00 N ATOM 281 CA CYS A 22 -2.516 2.806 -7.684 1.00 0.00 C ATOM 282 C CYS A 22 -3.914 2.303 -8.049 1.00 0.00 C ATOM 283 O CYS A 22 -4.117 1.752 -9.130 1.00 0.00 O ATOM 284 CB CYS A 22 -2.166 2.511 -6.224 1.00 0.00 C ATOM 285 SG CYS A 22 -2.024 0.734 -5.813 1.00 0.00 S ATOM 0 H CYS A 22 -3.222 4.777 -7.594 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.773 2.276 -8.280 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.222 3.001 -5.985 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.928 2.958 -5.585 1.00 0.00 H new ATOM 290 N TYR A 23 -4.842 2.511 -7.126 1.00 0.00 N ATOM 291 CA TYR A 23 -6.215 2.086 -7.337 1.00 0.00 C ATOM 292 C TYR A 23 -7.027 3.180 -8.034 1.00 0.00 C ATOM 293 O TYR A 23 -6.654 4.352 -8.001 1.00 0.00 O ATOM 294 CB TYR A 23 -6.800 1.843 -5.944 1.00 0.00 C ATOM 295 CG TYR A 23 -7.202 0.390 -5.683 1.00 0.00 C ATOM 296 CD1 TYR A 23 -6.230 -0.570 -5.487 1.00 0.00 C ATOM 297 CD2 TYR A 23 -8.536 0.039 -5.644 1.00 0.00 C ATOM 298 CE1 TYR A 23 -6.608 -1.938 -5.241 1.00 0.00 C ATOM 299 CE2 TYR A 23 -8.914 -1.328 -5.399 1.00 0.00 C ATOM 300 CZ TYR A 23 -7.932 -2.249 -5.209 1.00 0.00 C ATOM 301 OH TYR A 23 -8.289 -3.541 -4.977 1.00 0.00 O ATOM 0 H TYR A 23 -4.670 2.968 -6.231 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.249 1.196 -7.966 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.068 2.147 -5.196 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -7.674 2.480 -5.812 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.186 -0.296 -5.518 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.297 0.790 -5.797 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.858 -2.699 -5.086 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.954 -1.616 -5.367 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.266 -3.616 -4.981 1.00 0.00 H new ATOM 311 N PRO A 24 -8.152 2.748 -8.664 1.00 0.00 N ATOM 312 CA PRO A 24 -9.020 3.677 -9.367 1.00 0.00 C ATOM 313 C PRO A 24 -9.848 4.506 -8.383 1.00 0.00 C ATOM 314 O PRO A 24 -10.809 5.166 -8.777 1.00 0.00 O ATOM 315 CB PRO A 24 -9.873 2.807 -10.276 1.00 0.00 C ATOM 316 CG PRO A 24 -9.778 1.398 -9.714 1.00 0.00 C ATOM 317 CD PRO A 24 -8.626 1.368 -8.723 1.00 0.00 C ATOM 0 HA PRO A 24 -8.465 4.413 -9.948 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.907 3.153 -10.290 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.511 2.843 -11.303 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.711 1.119 -9.224 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.611 0.678 -10.515 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.955 1.020 -7.744 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.837 0.692 -9.053 1.00 0.00 H new ATOM 325 N GLN A 25 -9.446 4.445 -7.123 1.00 0.00 N ATOM 326 CA GLN A 25 -10.139 5.181 -6.079 1.00 0.00 C ATOM 327 C GLN A 25 -10.504 6.583 -6.572 1.00 0.00 C ATOM 328 O GLN A 25 -11.471 7.179 -6.100 1.00 0.00 O ATOM 329 CB GLN A 25 -9.295 5.251 -4.805 1.00 0.00 C ATOM 330 CG GLN A 25 -9.232 3.887 -4.114 1.00 0.00 C ATOM 331 CD GLN A 25 -7.999 3.785 -3.214 1.00 0.00 C ATOM 332 OE1 GLN A 25 -8.090 3.674 -2.003 1.00 0.00 O ATOM 333 NE2 GLN A 25 -6.844 3.828 -3.872 1.00 0.00 N ATOM 0 H GLN A 25 -8.648 3.897 -6.801 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.060 4.650 -5.837 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -8.287 5.586 -5.050 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -9.719 5.989 -4.124 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -10.133 3.734 -3.521 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -9.206 3.096 -4.864 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.839 3.922 -4.888 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.963 3.767 -3.361 1.00 0.00 H new ATOM 342 N ASP A 26 -9.711 7.069 -7.516 1.00 0.00 N ATOM 343 CA ASP A 26 -9.939 8.389 -8.078 1.00 0.00 C ATOM 344 C ASP A 26 -11.420 8.540 -8.431 1.00 0.00 C ATOM 345 O ASP A 26 -12.041 9.547 -8.097 1.00 0.00 O ATOM 346 CB ASP A 26 -9.124 8.591 -9.358 1.00 0.00 C ATOM 347 CG ASP A 26 -9.798 9.458 -10.423 1.00 0.00 C ATOM 348 OD1 ASP A 26 -10.820 9.071 -11.009 1.00 0.00 O ATOM 349 OD2 ASP A 26 -9.224 10.592 -10.646 1.00 0.00 O ATOM 0 H ASP A 26 -8.910 6.572 -7.906 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.635 9.128 -7.337 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.168 9.043 -9.095 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.906 7.614 -9.790 1.00 0.00 H new ATOM 355 N TRP A 27 -11.942 7.524 -9.102 1.00 0.00 N ATOM 356 CA TRP A 27 -13.338 7.530 -9.504 1.00 0.00 C ATOM 357 C TRP A 27 -14.159 8.109 -8.350 1.00 0.00 C ATOM 358 O TRP A 27 -15.042 8.938 -8.566 1.00 0.00 O ATOM 359 CB TRP A 27 -13.795 6.131 -9.920 1.00 0.00 C ATOM 360 CG TRP A 27 -13.244 5.673 -11.272 1.00 0.00 C ATOM 361 CD1 TRP A 27 -12.071 5.992 -11.836 1.00 0.00 C ATOM 362 CD2 TRP A 27 -13.896 4.793 -12.213 1.00 0.00 C ATOM 363 NE1 TRP A 27 -11.920 5.385 -13.066 1.00 0.00 N ATOM 364 CE2 TRP A 27 -13.065 4.633 -13.302 1.00 0.00 C ATOM 365 CE3 TRP A 27 -15.146 4.155 -12.145 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -13.393 3.838 -14.407 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -15.460 3.363 -13.256 1.00 0.00 C ATOM 368 CH2 TRP A 27 -14.634 3.191 -14.361 1.00 0.00 C ATOM 0 H TRP A 27 -11.423 6.690 -9.378 1.00 0.00 H new ATOM 0 HA TRP A 27 -13.484 8.157 -10.384 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -13.490 5.418 -9.154 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -14.884 6.112 -9.958 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -11.336 6.642 -11.385 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -11.116 5.472 -13.688 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -15.812 4.267 -11.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -12.725 3.730 -15.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -16.410 2.850 -13.255 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -14.948 2.561 -15.180 1.00 0.00 H new ATOM 379 N LEU A 28 -13.840 7.649 -7.149 1.00 0.00 N ATOM 380 CA LEU A 28 -14.537 8.111 -5.961 1.00 0.00 C ATOM 381 C LEU A 28 -14.286 9.609 -5.777 1.00 0.00 C ATOM 382 O LEU A 28 -13.213 10.108 -6.115 1.00 0.00 O ATOM 383 CB LEU A 28 -14.142 7.268 -4.747 1.00 0.00 C ATOM 384 CG LEU A 28 -14.582 5.802 -4.776 1.00 0.00 C ATOM 385 CD1 LEU A 28 -13.437 4.896 -5.232 1.00 0.00 C ATOM 386 CD2 LEU A 28 -15.149 5.373 -3.422 1.00 0.00 C ATOM 0 H LEU A 28 -13.108 6.961 -6.973 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.613 7.980 -6.076 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -13.057 7.299 -4.645 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -14.559 7.734 -3.854 1.00 0.00 H new ATOM 0 HG LEU A 28 -15.384 5.700 -5.507 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -13.775 3.860 -5.244 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.121 5.186 -6.234 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -12.598 4.996 -4.543 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -15.454 4.328 -3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -14.386 5.493 -2.653 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -16.012 5.992 -3.176 1.00 0.00 H new ATOM 398 N CYS A 29 -15.293 10.284 -5.243 1.00 0.00 N ATOM 399 CA CYS A 29 -15.194 11.715 -5.010 1.00 0.00 C ATOM 400 C CYS A 29 -14.560 12.360 -6.244 1.00 0.00 C ATOM 401 O CYS A 29 -13.387 12.729 -6.221 1.00 0.00 O ATOM 402 CB CYS A 29 -14.409 12.028 -3.735 1.00 0.00 C ATOM 403 SG CYS A 29 -14.235 13.811 -3.359 1.00 0.00 S ATOM 0 H CYS A 29 -16.181 9.867 -4.965 1.00 0.00 H new ATOM 0 HA CYS A 29 -16.190 12.130 -4.855 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -14.901 11.540 -2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -13.414 11.590 -3.821 1.00 0.00 H new ATOM 408 N ASP A 30 -15.363 12.475 -7.291 1.00 0.00 N ATOM 409 CA ASP A 30 -14.894 13.069 -8.532 1.00 0.00 C ATOM 410 C ASP A 30 -15.943 14.057 -9.047 1.00 0.00 C ATOM 411 O ASP A 30 -15.626 15.211 -9.332 1.00 0.00 O ATOM 412 CB ASP A 30 -14.681 12.002 -9.607 1.00 0.00 C ATOM 413 CG ASP A 30 -15.863 11.797 -10.558 1.00 0.00 C ATOM 414 OD1 ASP A 30 -16.124 12.730 -11.348 1.00 0.00 O ATOM 415 OD2 ASP A 30 -16.478 10.713 -10.473 1.00 0.00 O ATOM 0 H ASP A 30 -16.335 12.167 -7.306 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.948 13.571 -8.330 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -13.803 12.270 -10.195 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -14.459 11.054 -9.118 1.00 0.00 H new ATOM 420 N GLY A 31 -17.170 13.568 -9.150 1.00 0.00 N ATOM 421 CA GLY A 31 -18.267 14.394 -9.626 1.00 0.00 C ATOM 422 C GLY A 31 -19.567 13.591 -9.696 1.00 0.00 C ATOM 423 O GLY A 31 -20.614 14.057 -9.250 1.00 0.00 O ATOM 0 H GLY A 31 -17.429 12.611 -8.912 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -18.398 15.248 -8.962 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -18.027 14.791 -10.612 1.00 0.00 H new ATOM 427 N HIS A 32 -19.458 12.397 -10.260 1.00 0.00 N ATOM 428 CA HIS A 32 -20.612 11.524 -10.395 1.00 0.00 C ATOM 429 C HIS A 32 -20.313 10.174 -9.741 1.00 0.00 C ATOM 430 O HIS A 32 -19.217 9.636 -9.892 1.00 0.00 O ATOM 431 CB HIS A 32 -21.027 11.394 -11.862 1.00 0.00 C ATOM 432 CG HIS A 32 -22.296 12.136 -12.209 1.00 0.00 C ATOM 433 ND1 HIS A 32 -22.394 13.516 -12.163 1.00 0.00 N ATOM 434 CD2 HIS A 32 -23.516 11.676 -12.609 1.00 0.00 C ATOM 435 CE1 HIS A 32 -23.623 13.859 -12.521 1.00 0.00 C ATOM 436 NE2 HIS A 32 -24.317 12.718 -12.796 1.00 0.00 N ATOM 0 H HIS A 32 -18.588 12.013 -10.629 1.00 0.00 H new ATOM 0 HA HIS A 32 -21.465 11.960 -9.875 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -20.218 11.764 -12.492 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -21.159 10.338 -12.100 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -23.785 10.640 -12.750 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -24.008 14.866 -12.584 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -25.291 12.673 -13.096 1.00 0.00 H new ATOM 444 N PRO A 33 -21.334 9.650 -9.011 1.00 0.00 N ATOM 445 CA PRO A 33 -21.192 8.373 -8.333 1.00 0.00 C ATOM 446 C PRO A 33 -21.264 7.213 -9.329 1.00 0.00 C ATOM 447 O PRO A 33 -22.003 7.279 -10.311 1.00 0.00 O ATOM 448 CB PRO A 33 -22.312 8.345 -7.307 1.00 0.00 C ATOM 449 CG PRO A 33 -23.317 9.392 -7.757 1.00 0.00 C ATOM 450 CD PRO A 33 -22.646 10.259 -8.811 1.00 0.00 C ATOM 0 HA PRO A 33 -20.223 8.260 -7.847 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -22.772 7.358 -7.258 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -21.934 8.570 -6.310 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -24.208 8.915 -8.165 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -23.640 10.000 -6.912 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -23.221 10.273 -9.737 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -22.556 11.292 -8.475 1.00 0.00 H new ATOM 458 N ASP A 34 -20.488 6.179 -9.042 1.00 0.00 N ATOM 459 CA ASP A 34 -20.455 5.007 -9.900 1.00 0.00 C ATOM 460 C ASP A 34 -20.272 3.755 -9.039 1.00 0.00 C ATOM 461 O ASP A 34 -19.741 2.749 -9.506 1.00 0.00 O ATOM 462 CB ASP A 34 -19.286 5.078 -10.885 1.00 0.00 C ATOM 463 CG ASP A 34 -18.009 5.710 -10.328 1.00 0.00 C ATOM 464 OD1 ASP A 34 -17.233 4.961 -9.698 1.00 0.00 O ATOM 465 OD2 ASP A 34 -17.838 6.929 -10.546 1.00 0.00 O ATOM 0 H ASP A 34 -19.877 6.128 -8.227 1.00 0.00 H new ATOM 0 HA ASP A 34 -21.392 4.969 -10.455 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -19.055 4.068 -11.225 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -19.602 5.645 -11.761 1.00 0.00 H new ATOM 470 N CYS A 35 -20.723 3.859 -7.797 1.00 0.00 N ATOM 471 CA CYS A 35 -20.615 2.748 -6.867 1.00 0.00 C ATOM 472 C CYS A 35 -21.958 2.013 -6.839 1.00 0.00 C ATOM 473 O CYS A 35 -22.854 2.321 -7.623 1.00 0.00 O ATOM 474 CB CYS A 35 -20.192 3.215 -5.473 1.00 0.00 C ATOM 475 SG CYS A 35 -18.388 3.424 -5.250 1.00 0.00 S ATOM 0 H CYS A 35 -21.164 4.695 -7.414 1.00 0.00 H new ATOM 0 HA CYS A 35 -19.834 2.065 -7.202 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -20.683 4.164 -5.258 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -20.554 2.496 -4.739 1.00 0.00 H new ATOM 480 N ASP A 36 -22.054 1.057 -5.928 1.00 0.00 N ATOM 481 CA ASP A 36 -23.271 0.276 -5.787 1.00 0.00 C ATOM 482 C ASP A 36 -24.483 1.194 -5.960 1.00 0.00 C ATOM 483 O ASP A 36 -25.374 0.908 -6.758 1.00 0.00 O ATOM 484 CB ASP A 36 -23.357 -0.365 -4.401 1.00 0.00 C ATOM 485 CG ASP A 36 -23.451 -1.892 -4.399 1.00 0.00 C ATOM 486 OD1 ASP A 36 -24.266 -2.481 -3.674 1.00 0.00 O ATOM 487 OD2 ASP A 36 -22.631 -2.489 -5.196 1.00 0.00 O ATOM 0 H ASP A 36 -21.308 0.805 -5.279 1.00 0.00 H new ATOM 0 HA ASP A 36 -23.259 -0.507 -6.545 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -22.480 -0.069 -3.826 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -24.228 0.038 -3.884 1.00 0.00 H new ATOM 493 N ASP A 37 -24.477 2.279 -5.198 1.00 0.00 N ATOM 494 CA ASP A 37 -25.565 3.240 -5.257 1.00 0.00 C ATOM 495 C ASP A 37 -25.005 4.615 -5.628 1.00 0.00 C ATOM 496 O ASP A 37 -25.488 5.256 -6.560 1.00 0.00 O ATOM 497 CB ASP A 37 -26.264 3.364 -3.902 1.00 0.00 C ATOM 498 CG ASP A 37 -27.791 3.426 -3.966 1.00 0.00 C ATOM 499 OD1 ASP A 37 -28.427 2.711 -4.755 1.00 0.00 O ATOM 500 OD2 ASP A 37 -28.338 4.262 -3.150 1.00 0.00 O ATOM 0 H ASP A 37 -23.736 2.513 -4.537 1.00 0.00 H new ATOM 0 HA ASP A 37 -26.281 2.894 -6.002 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -25.975 2.515 -3.282 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -25.899 4.262 -3.403 1.00 0.00 H new ATOM 506 N GLY A 38 -23.993 5.028 -4.878 1.00 0.00 N ATOM 507 CA GLY A 38 -23.362 6.315 -5.116 1.00 0.00 C ATOM 508 C GLY A 38 -23.051 7.026 -3.797 1.00 0.00 C ATOM 509 O GLY A 38 -23.730 7.983 -3.429 1.00 0.00 O ATOM 0 H GLY A 38 -23.595 4.494 -4.106 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -22.442 6.173 -5.683 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -24.018 6.939 -5.724 1.00 0.00 H new ATOM 513 N ARG A 39 -22.024 6.529 -3.123 1.00 0.00 N ATOM 514 CA ARG A 39 -21.615 7.105 -1.853 1.00 0.00 C ATOM 515 C ARG A 39 -20.102 7.329 -1.835 1.00 0.00 C ATOM 516 O ARG A 39 -19.535 7.683 -0.802 1.00 0.00 O ATOM 517 CB ARG A 39 -22.003 6.195 -0.686 1.00 0.00 C ATOM 518 CG ARG A 39 -21.498 4.768 -0.911 1.00 0.00 C ATOM 519 CD ARG A 39 -22.074 3.811 0.134 1.00 0.00 C ATOM 520 NE ARG A 39 -21.504 4.112 1.466 1.00 0.00 N ATOM 521 CZ ARG A 39 -22.095 3.784 2.634 1.00 0.00 C ATOM 522 NH1 ARG A 39 -23.282 3.141 2.645 1.00 0.00 N ATOM 523 NH2 ARG A 39 -21.496 4.102 3.767 1.00 0.00 N ATOM 0 H ARG A 39 -21.464 5.735 -3.432 1.00 0.00 H new ATOM 0 HA ARG A 39 -22.128 8.060 -1.741 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -21.587 6.590 0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -23.087 6.187 -0.571 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -21.778 4.433 -1.910 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -20.409 4.752 -0.863 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -23.160 3.904 0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -21.850 2.781 -0.142 1.00 0.00 H new ATOM 0 HE ARG A 39 -20.608 4.598 1.504 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -23.739 2.899 1.766 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -23.722 2.897 3.532 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -20.600 4.589 3.751 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -21.930 3.861 4.658 1.00 0.00 H new ATOM 536 N ASP A 40 -19.490 7.114 -2.990 1.00 0.00 N ATOM 537 CA ASP A 40 -18.053 7.288 -3.120 1.00 0.00 C ATOM 538 C ASP A 40 -17.729 8.782 -3.183 1.00 0.00 C ATOM 539 O ASP A 40 -16.562 9.165 -3.257 1.00 0.00 O ATOM 540 CB ASP A 40 -17.533 6.637 -4.403 1.00 0.00 C ATOM 541 CG ASP A 40 -18.437 6.805 -5.626 1.00 0.00 C ATOM 542 OD1 ASP A 40 -19.422 6.040 -5.714 1.00 0.00 O ATOM 543 OD2 ASP A 40 -18.124 7.696 -6.446 1.00 0.00 O ATOM 0 H ASP A 40 -19.963 6.821 -3.845 1.00 0.00 H new ATOM 0 HA ASP A 40 -17.577 6.818 -2.259 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -16.553 7.056 -4.634 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -17.389 5.572 -4.220 1.00 0.00 H new ATOM 548 N GLU A 41 -18.782 9.586 -3.151 1.00 0.00 N ATOM 549 CA GLU A 41 -18.623 11.029 -3.203 1.00 0.00 C ATOM 550 C GLU A 41 -19.783 11.717 -2.480 1.00 0.00 C ATOM 551 O GLU A 41 -20.107 12.867 -2.772 1.00 0.00 O ATOM 552 CB GLU A 41 -18.513 11.517 -4.649 1.00 0.00 C ATOM 553 CG GLU A 41 -19.851 11.380 -5.378 1.00 0.00 C ATOM 554 CD GLU A 41 -19.641 11.205 -6.883 1.00 0.00 C ATOM 555 OE1 GLU A 41 -18.569 10.675 -7.249 1.00 0.00 O ATOM 556 OE2 GLU A 41 -20.556 11.607 -7.634 1.00 0.00 O ATOM 0 H GLU A 41 -19.748 9.265 -3.090 1.00 0.00 H new ATOM 0 HA GLU A 41 -17.696 11.291 -2.694 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.193 12.559 -4.661 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -17.749 10.943 -5.173 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -20.399 10.525 -4.982 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -20.462 12.264 -5.193 1.00 0.00 H new ATOM 563 N TRP A 42 -20.376 10.984 -1.549 1.00 0.00 N ATOM 564 CA TRP A 42 -21.492 11.509 -0.781 1.00 0.00 C ATOM 565 C TRP A 42 -21.085 12.877 -0.231 1.00 0.00 C ATOM 566 O TRP A 42 -21.412 13.908 -0.817 1.00 0.00 O ATOM 567 CB TRP A 42 -21.916 10.526 0.312 1.00 0.00 C ATOM 568 CG TRP A 42 -22.517 11.195 1.550 1.00 0.00 C ATOM 569 CD1 TRP A 42 -23.715 11.783 1.670 1.00 0.00 C ATOM 570 CD2 TRP A 42 -21.896 11.319 2.847 1.00 0.00 C ATOM 571 NE1 TRP A 42 -23.911 12.277 2.944 1.00 0.00 N ATOM 572 CE2 TRP A 42 -22.770 11.985 3.683 1.00 0.00 C ATOM 573 CE3 TRP A 42 -20.638 10.884 3.300 1.00 0.00 C ATOM 574 CZ2 TRP A 42 -22.480 12.275 5.021 1.00 0.00 C ATOM 575 CZ3 TRP A 42 -20.364 11.181 4.640 1.00 0.00 C ATOM 576 CH2 TRP A 42 -21.232 11.851 5.494 1.00 0.00 C ATOM 0 H TRP A 42 -20.104 10.031 -1.309 1.00 0.00 H new ATOM 0 HA TRP A 42 -22.370 11.636 -1.414 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -22.645 9.830 -0.102 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -21.049 9.938 0.614 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -24.437 11.861 0.870 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -24.740 12.766 3.281 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -19.938 10.362 2.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -23.181 12.798 5.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -19.411 10.867 5.039 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -20.945 12.044 6.517 1.00 0.00 H new ATOM 587 N GLY A 43 -20.378 12.843 0.889 1.00 0.00 N ATOM 588 CA GLY A 43 -19.924 14.067 1.525 1.00 0.00 C ATOM 589 C GLY A 43 -18.700 14.638 0.805 1.00 0.00 C ATOM 590 O GLY A 43 -17.705 14.982 1.440 1.00 0.00 O ATOM 0 H GLY A 43 -20.109 11.986 1.372 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -20.728 14.803 1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -19.677 13.869 2.568 1.00 0.00 H new ATOM 594 N CYS A 44 -18.815 14.721 -0.513 1.00 0.00 N ATOM 595 CA CYS A 44 -17.731 15.244 -1.327 1.00 0.00 C ATOM 596 C CYS A 44 -18.263 16.433 -2.129 1.00 0.00 C ATOM 597 O CYS A 44 -17.590 17.456 -2.251 1.00 0.00 O ATOM 598 CB CYS A 44 -17.133 14.166 -2.232 1.00 0.00 C ATOM 599 SG CYS A 44 -15.938 14.783 -3.474 1.00 0.00 S ATOM 0 H CYS A 44 -19.642 14.435 -1.037 1.00 0.00 H new ATOM 0 HA CYS A 44 -16.917 15.577 -0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -16.636 13.422 -1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -17.944 13.656 -2.751 1.00 0.00 H new