USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 106:sc= 1.19 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.0449 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 38 HIS : no HD1:sc= 0.868 K(o=0.87,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -10.065 -4.958 1.602 1.00 0.00 N ATOM 23 CA PRO A 12 -10.169 -6.412 1.527 1.00 0.00 C ATOM 24 C PRO A 12 -8.888 -7.103 2.042 1.00 0.00 C ATOM 25 O PRO A 12 -7.843 -6.452 2.169 1.00 0.00 O ATOM 26 CB PRO A 12 -10.443 -6.739 0.049 1.00 0.00 C ATOM 27 CG PRO A 12 -10.849 -5.405 -0.576 1.00 0.00 C ATOM 28 CD PRO A 12 -10.088 -4.388 0.266 1.00 0.00 C ATOM 0 HA PRO A 12 -10.970 -6.784 2.165 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.558 -7.150 -0.436 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.235 -7.481 -0.052 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.568 -5.350 -1.628 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.926 -5.246 -0.525 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.079 -4.234 -0.116 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.584 -3.417 0.258 1.00 0.00 H new ATOM 36 N PRO A 13 -8.912 -8.420 2.322 1.00 0.00 N ATOM 37 CA PRO A 13 -7.715 -9.132 2.746 1.00 0.00 C ATOM 38 C PRO A 13 -6.676 -9.168 1.625 1.00 0.00 C ATOM 39 O PRO A 13 -6.982 -9.223 0.429 1.00 0.00 O ATOM 40 CB PRO A 13 -8.186 -10.520 3.182 1.00 0.00 C ATOM 41 CG PRO A 13 -9.417 -10.740 2.309 1.00 0.00 C ATOM 42 CD PRO A 13 -10.031 -9.342 2.201 1.00 0.00 C ATOM 0 HA PRO A 13 -7.210 -8.636 3.575 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.424 -11.280 3.008 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.431 -10.551 4.244 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.149 -11.138 1.330 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.110 -11.449 2.763 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.547 -9.212 1.250 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.766 -9.174 2.988 1.00 0.00 H new ATOM 50 N GLY A 14 -5.422 -9.095 2.051 1.00 0.00 N ATOM 51 CA GLY A 14 -4.259 -8.933 1.189 1.00 0.00 C ATOM 52 C GLY A 14 -4.163 -7.581 0.461 1.00 0.00 C ATOM 53 O GLY A 14 -3.486 -7.513 -0.564 1.00 0.00 O ATOM 0 H GLY A 14 -5.178 -9.149 3.040 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.360 -9.068 1.790 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.266 -9.728 0.444 1.00 0.00 H new ATOM 57 N GLN A 15 -4.811 -6.512 0.948 1.00 0.00 N ATOM 58 CA GLN A 15 -4.760 -5.146 0.420 1.00 0.00 C ATOM 59 C GLN A 15 -4.530 -4.142 1.561 1.00 0.00 C ATOM 60 O GLN A 15 -5.292 -4.093 2.529 1.00 0.00 O ATOM 61 CB GLN A 15 -6.028 -4.819 -0.383 1.00 0.00 C ATOM 62 CG GLN A 15 -5.808 -5.158 -1.863 1.00 0.00 C ATOM 63 CD GLN A 15 -7.116 -5.366 -2.601 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.643 -4.494 -3.278 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.670 -6.552 -2.503 1.00 0.00 N ATOM 0 H GLN A 15 -5.417 -6.585 1.765 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.918 -5.068 -0.267 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.873 -5.386 0.008 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.275 -3.763 -0.275 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.248 -4.354 -2.339 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.201 -6.060 -1.942 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.227 -7.276 -1.938 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.543 -6.749 -2.992 1.00 0.00 H new ATOM 74 N PHE A 16 -3.475 -3.337 1.435 1.00 0.00 N ATOM 75 CA PHE A 16 -3.090 -2.272 2.386 1.00 0.00 C ATOM 76 C PHE A 16 -3.075 -0.877 1.725 1.00 0.00 C ATOM 77 O PHE A 16 -3.077 -0.781 0.498 1.00 0.00 O ATOM 78 CB PHE A 16 -1.721 -2.604 3.014 1.00 0.00 C ATOM 79 CG PHE A 16 -0.530 -2.244 2.143 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.238 -3.018 1.013 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.250 -1.102 2.415 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.806 -2.658 0.152 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.279 -0.717 1.534 1.00 0.00 C ATOM 84 CZ PHE A 16 1.556 -1.502 0.397 1.00 0.00 C ATOM 0 H PHE A 16 -2.836 -3.404 0.642 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.844 -2.234 3.172 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.633 -2.078 3.965 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.685 -3.671 3.236 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.824 -3.901 0.804 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.058 -0.519 3.304 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.033 -3.275 -0.705 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.854 0.176 1.729 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.344 -1.213 -0.283 1.00 0.00 H new ATOM 94 N ARG A 17 -3.019 0.213 2.507 1.00 0.00 N ATOM 95 CA ARG A 17 -2.831 1.586 1.993 1.00 0.00 C ATOM 96 C ARG A 17 -1.423 2.136 2.229 1.00 0.00 C ATOM 97 O ARG A 17 -0.795 1.865 3.253 1.00 0.00 O ATOM 98 CB ARG A 17 -3.916 2.534 2.520 1.00 0.00 C ATOM 99 CG ARG A 17 -3.887 2.812 4.036 1.00 0.00 C ATOM 100 CD ARG A 17 -4.990 3.797 4.453 1.00 0.00 C ATOM 101 NE ARG A 17 -6.343 3.255 4.230 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.063 2.487 5.021 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.668 2.108 6.200 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.226 2.066 4.627 1.00 0.00 N ATOM 0 H ARG A 17 -3.103 0.169 3.523 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.941 1.524 0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.828 3.485 1.994 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.891 2.118 2.265 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.010 1.876 4.580 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.914 3.216 4.314 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.871 4.046 5.507 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.876 4.724 3.892 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.780 3.509 3.344 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.759 2.407 6.554 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.267 1.512 6.771 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.579 2.330 3.707 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.786 1.471 5.237 1.00 0.00 H new ATOM 118 N CYS A 18 -0.955 2.923 1.266 1.00 0.00 N ATOM 119 CA CYS A 18 0.416 3.420 1.180 1.00 0.00 C ATOM 120 C CYS A 18 0.653 4.728 1.948 1.00 0.00 C ATOM 121 O CYS A 18 1.028 4.724 3.121 1.00 0.00 O ATOM 122 CB CYS A 18 0.771 3.552 -0.309 1.00 0.00 C ATOM 123 SG CYS A 18 1.427 2.036 -1.013 1.00 0.00 S ATOM 0 H CYS A 18 -1.540 3.245 0.495 1.00 0.00 H new ATOM 0 HA CYS A 18 1.077 2.705 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.119 3.848 -0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.503 4.350 -0.433 1.00 0.00 H new ATOM 128 N SER A 19 0.454 5.847 1.253 1.00 0.00 N ATOM 129 CA SER A 19 0.988 7.181 1.599 1.00 0.00 C ATOM 130 C SER A 19 -0.097 8.208 1.917 1.00 0.00 C ATOM 131 O SER A 19 0.049 9.417 1.729 1.00 0.00 O ATOM 132 CB SER A 19 1.985 7.663 0.536 1.00 0.00 C ATOM 133 OG SER A 19 3.036 6.722 0.386 1.00 0.00 O ATOM 0 H SER A 19 -0.104 5.859 0.399 1.00 0.00 H new ATOM 0 HA SER A 19 1.537 7.072 2.534 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.473 7.802 -0.416 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.393 8.632 0.823 1.00 0.00 H new ATOM 0 HG SER A 19 2.918 6.231 -0.454 1.00 0.00 H new ATOM 139 N GLU A 20 -1.189 7.682 2.452 1.00 0.00 N ATOM 140 CA GLU A 20 -2.344 8.383 3.008 1.00 0.00 C ATOM 141 C GLU A 20 -2.804 7.669 4.301 1.00 0.00 C ATOM 142 O GLU A 20 -3.068 6.461 4.260 1.00 0.00 O ATOM 143 CB GLU A 20 -3.431 8.440 1.929 1.00 0.00 C ATOM 144 CG GLU A 20 -4.662 9.247 2.365 1.00 0.00 C ATOM 145 CD GLU A 20 -5.600 9.520 1.172 1.00 0.00 C ATOM 146 OE1 GLU A 20 -6.162 8.559 0.592 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.782 10.706 0.800 1.00 0.00 O ATOM 0 H GLU A 20 -1.302 6.670 2.515 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.099 9.407 3.290 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.015 8.882 1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.739 7.425 1.676 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.202 8.702 3.139 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.344 10.192 2.805 1.00 0.00 H new ATOM 154 N PRO A 21 -2.835 8.353 5.463 1.00 0.00 N ATOM 155 CA PRO A 21 -3.115 7.739 6.766 1.00 0.00 C ATOM 156 C PRO A 21 -4.604 7.391 6.974 1.00 0.00 C ATOM 157 O PRO A 21 -5.463 7.849 6.211 1.00 0.00 O ATOM 158 CB PRO A 21 -2.655 8.788 7.788 1.00 0.00 C ATOM 159 CG PRO A 21 -2.936 10.106 7.069 1.00 0.00 C ATOM 160 CD PRO A 21 -2.546 9.770 5.632 1.00 0.00 C ATOM 0 HA PRO A 21 -2.598 6.784 6.861 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.209 8.711 8.724 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.599 8.678 8.033 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -3.982 10.400 7.150 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.342 10.926 7.472 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.113 10.372 4.922 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.491 9.978 5.455 1.00 0.00 H new ATOM 224 N GLU A 27 -7.681 4.680 -1.247 1.00 0.00 N ATOM 225 CA GLU A 27 -7.516 3.587 -2.206 1.00 0.00 C ATOM 226 C GLU A 27 -6.174 2.884 -2.009 1.00 0.00 C ATOM 227 O GLU A 27 -5.087 3.465 -2.057 1.00 0.00 O ATOM 228 CB GLU A 27 -7.713 4.103 -3.643 1.00 0.00 C ATOM 229 CG GLU A 27 -7.693 3.003 -4.714 1.00 0.00 C ATOM 230 CD GLU A 27 -8.889 2.038 -4.582 1.00 0.00 C ATOM 231 OE1 GLU A 27 -8.814 1.082 -3.772 1.00 0.00 O ATOM 232 OE2 GLU A 27 -9.910 2.230 -5.287 1.00 0.00 O ATOM 0 HA GLU A 27 -8.286 2.836 -2.026 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.664 4.633 -3.700 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.930 4.828 -3.868 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.706 3.461 -5.703 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.763 2.439 -4.636 1.00 0.00 H new ATOM 239 N CYS A 28 -6.325 1.606 -1.707 1.00 0.00 N ATOM 240 CA CYS A 28 -5.345 0.627 -1.318 1.00 0.00 C ATOM 241 C CYS A 28 -4.571 0.047 -2.521 1.00 0.00 C ATOM 242 O CYS A 28 -4.824 0.380 -3.683 1.00 0.00 O ATOM 243 CB CYS A 28 -6.182 -0.459 -0.641 1.00 0.00 C ATOM 244 SG CYS A 28 -7.404 0.099 0.579 1.00 0.00 S ATOM 0 H CYS A 28 -7.255 1.188 -1.735 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.576 1.056 -0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.706 -1.018 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.503 -1.155 -0.149 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.035 -0.930 1.063 1.00 0.00 H new ATOM 249 N TYR A 29 -3.661 -0.882 -2.233 1.00 0.00 N ATOM 250 CA TYR A 29 -2.876 -1.661 -3.192 1.00 0.00 C ATOM 251 C TYR A 29 -2.671 -3.080 -2.631 1.00 0.00 C ATOM 252 O TYR A 29 -2.751 -3.264 -1.409 1.00 0.00 O ATOM 253 CB TYR A 29 -1.519 -0.966 -3.432 1.00 0.00 C ATOM 254 CG TYR A 29 -1.567 0.463 -3.958 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.662 0.722 -5.341 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.490 1.543 -3.054 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.704 2.048 -5.817 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.537 2.870 -3.524 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.646 3.127 -4.907 1.00 0.00 C ATOM 260 OH TYR A 29 -1.687 4.413 -5.355 1.00 0.00 O ATOM 0 H TYR A 29 -3.438 -1.126 -1.268 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.401 -1.728 -4.145 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.966 -0.965 -2.493 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.947 -1.569 -4.137 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.703 -0.101 -6.040 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.394 1.351 -1.995 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.781 2.239 -6.877 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.490 3.692 -2.825 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.638 5.027 -4.593 1.00 0.00 H new ATOM 270 N PRO A 30 -2.424 -4.106 -3.467 1.00 0.00 N ATOM 271 CA PRO A 30 -2.167 -5.456 -2.966 1.00 0.00 C ATOM 272 C PRO A 30 -0.937 -5.504 -2.060 1.00 0.00 C ATOM 273 O PRO A 30 0.049 -4.821 -2.304 1.00 0.00 O ATOM 274 CB PRO A 30 -1.948 -6.334 -4.198 1.00 0.00 C ATOM 275 CG PRO A 30 -2.531 -5.523 -5.357 1.00 0.00 C ATOM 276 CD PRO A 30 -2.315 -4.076 -4.919 1.00 0.00 C ATOM 0 HA PRO A 30 -3.006 -5.801 -2.362 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.890 -6.543 -4.353 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.451 -7.296 -4.094 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.021 -5.739 -6.296 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.587 -5.743 -5.510 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.338 -3.709 -5.235 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.062 -3.414 -5.358 1.00 0.00 H new ATOM 284 N GLN A 31 -0.933 -6.402 -1.081 1.00 0.00 N ATOM 285 CA GLN A 31 0.262 -6.758 -0.298 1.00 0.00 C ATOM 286 C GLN A 31 1.232 -7.668 -1.073 1.00 0.00 C ATOM 287 O GLN A 31 2.322 -7.985 -0.603 1.00 0.00 O ATOM 288 CB GLN A 31 -0.157 -7.422 1.024 1.00 0.00 C ATOM 289 CG GLN A 31 -0.942 -6.477 1.950 1.00 0.00 C ATOM 290 CD GLN A 31 -1.584 -7.180 3.147 1.00 0.00 C ATOM 291 OE1 GLN A 31 -2.740 -6.955 3.479 1.00 0.00 O ATOM 292 NE2 GLN A 31 -0.886 -8.053 3.844 1.00 0.00 N ATOM 0 H GLN A 31 -1.768 -6.915 -0.799 1.00 0.00 H new ATOM 0 HA GLN A 31 0.800 -5.833 -0.090 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.768 -8.298 0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.733 -7.775 1.545 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.271 -5.699 2.314 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.721 -5.980 1.371 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.080 -8.257 3.586 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.311 -8.525 4.642 1.00 0.00 H new ATOM 301 N ASP A 32 0.879 -8.036 -2.303 1.00 0.00 N ATOM 302 CA ASP A 32 1.833 -8.450 -3.329 1.00 0.00 C ATOM 303 C ASP A 32 2.808 -7.323 -3.682 1.00 0.00 C ATOM 304 O ASP A 32 3.999 -7.533 -3.900 1.00 0.00 O ATOM 305 CB ASP A 32 1.036 -8.868 -4.567 1.00 0.00 C ATOM 306 CG ASP A 32 1.856 -9.752 -5.521 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.234 -10.881 -5.127 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.099 -9.331 -6.677 1.00 0.00 O ATOM 0 H ASP A 32 -0.091 -8.055 -2.619 1.00 0.00 H new ATOM 0 HA ASP A 32 2.431 -9.281 -2.954 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.142 -9.407 -4.255 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.702 -7.977 -5.099 1.00 0.00 H new ATOM 313 N TRP A 33 2.272 -6.105 -3.650 1.00 0.00 N ATOM 314 CA TRP A 33 2.948 -4.818 -3.733 1.00 0.00 C ATOM 315 C TRP A 33 3.296 -4.273 -2.350 1.00 0.00 C ATOM 316 O TRP A 33 3.143 -3.091 -2.055 1.00 0.00 O ATOM 317 CB TRP A 33 2.155 -3.805 -4.563 1.00 0.00 C ATOM 318 CG TRP A 33 1.649 -4.170 -5.934 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.715 -5.379 -6.544 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.936 -3.301 -6.869 1.00 0.00 C ATOM 321 NE1 TRP A 33 1.046 -5.334 -7.752 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.520 -4.084 -7.989 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.590 -1.932 -6.881 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.254 -3.555 -9.033 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.165 -1.386 -7.938 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.609 -2.198 -8.996 1.00 0.00 C ATOM 0 H TRP A 33 1.263 -5.986 -3.557 1.00 0.00 H new ATOM 0 HA TRP A 33 3.889 -4.986 -4.258 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.290 -3.509 -3.969 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.782 -2.921 -4.676 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.216 -6.248 -6.145 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.954 -6.126 -8.388 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.908 -1.295 -6.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.572 -4.183 -9.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.405 -0.333 -7.935 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.223 -1.778 -9.779 1.00 0.00 H new ATOM 337 N LEU A 34 3.795 -5.177 -1.518 1.00 0.00 N ATOM 338 CA LEU A 34 4.512 -4.958 -0.268 1.00 0.00 C ATOM 339 C LEU A 34 5.763 -5.859 -0.278 1.00 0.00 C ATOM 340 O LEU A 34 5.665 -7.082 -0.163 1.00 0.00 O ATOM 341 CB LEU A 34 3.543 -5.227 0.901 1.00 0.00 C ATOM 342 CG LEU A 34 4.083 -4.793 2.273 1.00 0.00 C ATOM 343 CD1 LEU A 34 4.044 -3.277 2.447 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.230 -5.408 3.385 1.00 0.00 C ATOM 0 H LEU A 34 3.700 -6.173 -1.719 1.00 0.00 H new ATOM 0 HA LEU A 34 4.861 -3.932 -0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.605 -4.705 0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.315 -6.292 0.932 1.00 0.00 H new ATOM 0 HG LEU A 34 5.116 -5.135 2.331 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.434 -3.013 3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.654 -2.806 1.676 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.015 -2.927 2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.618 -5.097 4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.199 -5.071 3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.265 -6.495 3.312 1.00 0.00 H new ATOM 356 N CYS A 35 6.934 -5.252 -0.495 1.00 0.00 N ATOM 357 CA CYS A 35 8.201 -5.853 -0.889 1.00 0.00 C ATOM 358 C CYS A 35 8.056 -6.727 -2.146 1.00 0.00 C ATOM 359 O CYS A 35 8.202 -7.953 -2.125 1.00 0.00 O ATOM 360 CB CYS A 35 8.816 -6.505 0.326 1.00 0.00 C ATOM 361 SG CYS A 35 10.415 -7.315 0.158 1.00 0.00 S ATOM 0 H CYS A 35 7.021 -4.241 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 35 8.915 -5.099 -1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.912 -5.741 1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.108 -7.246 0.697 1.00 0.00 H new ATOM 366 N ASP A 36 7.753 -6.062 -3.263 1.00 0.00 N ATOM 367 CA ASP A 36 7.741 -6.682 -4.597 1.00 0.00 C ATOM 368 C ASP A 36 9.157 -6.738 -5.207 1.00 0.00 C ATOM 369 O ASP A 36 9.390 -7.420 -6.208 1.00 0.00 O ATOM 370 CB ASP A 36 6.782 -5.896 -5.507 1.00 0.00 C ATOM 371 CG ASP A 36 6.535 -6.582 -6.866 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.217 -7.796 -6.899 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.625 -5.895 -7.910 1.00 0.00 O ATOM 0 H ASP A 36 7.507 -5.072 -3.271 1.00 0.00 H new ATOM 0 HA ASP A 36 7.394 -7.711 -4.505 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.829 -5.767 -4.994 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.189 -4.900 -5.679 1.00 0.00 H new ATOM 378 N GLY A 37 10.112 -6.011 -4.612 1.00 0.00 N ATOM 379 CA GLY A 37 11.436 -5.738 -5.185 1.00 0.00 C ATOM 380 C GLY A 37 11.471 -4.523 -6.119 1.00 0.00 C ATOM 381 O GLY A 37 12.466 -4.257 -6.800 1.00 0.00 O ATOM 0 H GLY A 37 9.981 -5.585 -3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.147 -5.581 -4.374 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.771 -6.617 -5.736 1.00 0.00 H new ATOM 385 N HIS A 38 10.340 -3.825 -6.173 1.00 0.00 N ATOM 386 CA HIS A 38 9.970 -2.690 -7.001 1.00 0.00 C ATOM 387 C HIS A 38 9.026 -1.781 -6.193 1.00 0.00 C ATOM 388 O HIS A 38 7.992 -2.285 -5.746 1.00 0.00 O ATOM 389 CB HIS A 38 9.279 -3.267 -8.242 1.00 0.00 C ATOM 390 CG HIS A 38 8.461 -2.257 -9.009 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.923 -1.292 -9.886 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.130 -2.041 -8.795 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.875 -0.489 -10.181 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.772 -0.941 -9.548 1.00 0.00 N ATOM 0 H HIS A 38 9.567 -4.078 -5.558 1.00 0.00 H new ATOM 0 HA HIS A 38 10.828 -2.089 -7.303 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.035 -3.687 -8.905 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.631 -4.089 -7.937 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.480 -2.621 -8.157 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.915 0.379 -10.823 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.837 -0.540 -9.614 1.00 0.00 H new ATOM 403 N PRO A 39 9.340 -0.490 -5.967 1.00 0.00 N ATOM 404 CA PRO A 39 8.452 0.400 -5.229 1.00 0.00 C ATOM 405 C PRO A 39 7.217 0.754 -6.047 1.00 0.00 C ATOM 406 O PRO A 39 7.282 0.871 -7.272 1.00 0.00 O ATOM 407 CB PRO A 39 9.222 1.677 -4.947 1.00 0.00 C ATOM 408 CG PRO A 39 10.547 1.555 -5.710 1.00 0.00 C ATOM 409 CD PRO A 39 10.438 0.268 -6.535 1.00 0.00 C ATOM 0 HA PRO A 39 8.126 -0.094 -4.314 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.661 2.551 -5.278 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.398 1.797 -3.878 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.708 2.420 -6.354 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.391 1.508 -5.022 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.252 0.494 -7.585 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.367 -0.301 -6.491 1.00 0.00 H new ATOM 417 N ASP A 40 6.121 1.056 -5.365 1.00 0.00 N ATOM 418 CA ASP A 40 4.894 1.520 -6.017 1.00 0.00 C ATOM 419 C ASP A 40 4.086 2.454 -5.105 1.00 0.00 C ATOM 420 O ASP A 40 2.988 2.873 -5.471 1.00 0.00 O ATOM 421 CB ASP A 40 4.065 0.313 -6.510 1.00 0.00 C ATOM 422 CG ASP A 40 3.561 0.538 -7.948 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.464 1.115 -8.140 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.275 0.143 -8.904 1.00 0.00 O ATOM 0 H ASP A 40 6.052 0.988 -4.350 1.00 0.00 H new ATOM 0 HA ASP A 40 5.167 2.113 -6.890 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.674 -0.590 -6.472 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.217 0.154 -5.844 1.00 0.00 H new ATOM 429 N CYS A 41 4.610 2.803 -3.915 1.00 0.00 N ATOM 430 CA CYS A 41 3.773 3.406 -2.858 1.00 0.00 C ATOM 431 C CYS A 41 3.367 4.880 -3.052 1.00 0.00 C ATOM 432 O CYS A 41 2.962 5.567 -2.116 1.00 0.00 O ATOM 433 CB CYS A 41 4.338 3.133 -1.465 1.00 0.00 C ATOM 434 SG CYS A 41 3.343 2.103 -0.332 1.00 0.00 S ATOM 0 H CYS A 41 5.591 2.681 -3.663 1.00 0.00 H new ATOM 0 HA CYS A 41 2.821 2.884 -2.957 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.311 2.656 -1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.512 4.093 -0.980 1.00 0.00 H new ATOM 439 N ASP A 42 3.636 5.403 -4.240 1.00 0.00 N ATOM 440 CA ASP A 42 3.929 6.801 -4.605 1.00 0.00 C ATOM 441 C ASP A 42 5.026 7.507 -3.773 1.00 0.00 C ATOM 442 O ASP A 42 5.469 8.612 -4.089 1.00 0.00 O ATOM 443 CB ASP A 42 2.620 7.600 -4.722 1.00 0.00 C ATOM 444 CG ASP A 42 2.793 8.942 -5.457 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.198 8.934 -6.646 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.476 10.005 -4.871 1.00 0.00 O ATOM 0 H ASP A 42 3.659 4.804 -5.065 1.00 0.00 H new ATOM 0 HA ASP A 42 4.401 6.763 -5.587 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.880 6.997 -5.248 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.226 7.788 -3.723 1.00 0.00 H new ATOM 451 N ASP A 43 5.550 6.800 -2.776 1.00 0.00 N ATOM 452 CA ASP A 43 6.763 7.067 -2.008 1.00 0.00 C ATOM 453 C ASP A 43 7.730 5.878 -1.998 1.00 0.00 C ATOM 454 O ASP A 43 8.833 5.952 -1.459 1.00 0.00 O ATOM 455 CB ASP A 43 6.372 7.500 -0.597 1.00 0.00 C ATOM 456 CG ASP A 43 7.381 8.410 0.124 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.243 9.053 -0.522 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.248 8.533 1.364 1.00 0.00 O ATOM 0 H ASP A 43 5.094 5.946 -2.455 1.00 0.00 H new ATOM 0 HA ASP A 43 7.309 7.876 -2.493 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.415 8.018 -0.648 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.219 6.607 0.008 1.00 0.00 H new ATOM 463 N GLY A 44 7.305 4.761 -2.596 1.00 0.00 N ATOM 464 CA GLY A 44 8.054 3.498 -2.527 1.00 0.00 C ATOM 465 C GLY A 44 8.130 2.864 -1.146 1.00 0.00 C ATOM 466 O GLY A 44 8.922 1.953 -0.930 1.00 0.00 O ATOM 0 H GLY A 44 6.442 4.704 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.596 2.785 -3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.068 3.676 -2.884 1.00 0.00 H new ATOM 470 N ARG A 45 7.280 3.310 -0.221 1.00 0.00 N ATOM 471 CA ARG A 45 7.227 2.845 1.175 1.00 0.00 C ATOM 472 C ARG A 45 6.558 1.484 1.317 1.00 0.00 C ATOM 473 O ARG A 45 6.386 0.988 2.430 1.00 0.00 O ATOM 474 CB ARG A 45 6.670 3.928 2.122 1.00 0.00 C ATOM 475 CG ARG A 45 5.176 4.249 1.966 1.00 0.00 C ATOM 476 CD ARG A 45 4.661 5.180 3.071 1.00 0.00 C ATOM 477 NE ARG A 45 5.303 6.508 3.031 1.00 0.00 N ATOM 478 CZ ARG A 45 5.300 7.426 3.978 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.667 7.269 5.107 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.946 8.540 3.801 1.00 0.00 N ATOM 0 H ARG A 45 6.585 4.028 -0.424 1.00 0.00 H new ATOM 0 HA ARG A 45 8.254 2.678 1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.849 3.612 3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.237 4.846 1.967 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.006 4.713 0.995 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.604 3.321 1.980 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.582 5.298 2.970 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.842 4.721 4.043 1.00 0.00 H new ATOM 0 HE ARG A 45 5.806 6.742 2.175 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.147 6.410 5.285 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.691 8.006 5.812 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.454 8.703 2.931 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.945 9.252 4.532 1.00 0.00 H new ATOM 494 N ASP A 46 6.230 0.858 0.187 1.00 0.00 N ATOM 495 CA ASP A 46 5.870 -0.535 0.116 1.00 0.00 C ATOM 496 C ASP A 46 7.097 -1.428 0.181 1.00 0.00 C ATOM 497 O ASP A 46 7.042 -2.559 0.665 1.00 0.00 O ATOM 498 CB ASP A 46 5.123 -0.844 -1.178 1.00 0.00 C ATOM 499 CG ASP A 46 5.875 -0.471 -2.461 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.336 0.691 -2.581 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.978 -1.333 -3.359 1.00 0.00 O ATOM 0 H ASP A 46 6.211 1.327 -0.719 1.00 0.00 H new ATOM 0 HA ASP A 46 5.226 -0.735 0.973 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.896 -1.910 -1.204 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.170 -0.315 -1.166 1.00 0.00 H new ATOM 506 N GLU A 47 8.216 -0.909 -0.313 1.00 0.00 N ATOM 507 CA GLU A 47 9.475 -1.630 -0.277 1.00 0.00 C ATOM 508 C GLU A 47 10.137 -1.583 1.099 1.00 0.00 C ATOM 509 O GLU A 47 10.837 -2.511 1.511 1.00 0.00 O ATOM 510 CB GLU A 47 10.419 -1.013 -1.301 1.00 0.00 C ATOM 511 CG GLU A 47 9.964 -1.349 -2.711 1.00 0.00 C ATOM 512 CD GLU A 47 10.487 -2.729 -3.126 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.677 -2.836 -3.507 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.710 -3.709 -3.060 1.00 0.00 O ATOM 0 H GLU A 47 8.272 0.014 -0.744 1.00 0.00 H new ATOM 0 HA GLU A 47 9.267 -2.675 -0.505 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.451 0.069 -1.170 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.432 -1.383 -1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.875 -1.335 -2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.325 -0.592 -3.407 1.00 0.00 H new ATOM 521 N TRP A 48 9.932 -0.461 1.786 1.00 0.00 N ATOM 522 CA TRP A 48 10.710 -0.032 2.938 1.00 0.00 C ATOM 523 C TRP A 48 10.602 -0.996 4.111 1.00 0.00 C ATOM 524 O TRP A 48 9.567 -1.153 4.765 1.00 0.00 O ATOM 525 CB TRP A 48 10.335 1.370 3.396 1.00 0.00 C ATOM 526 CG TRP A 48 10.536 2.518 2.459 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.956 2.496 1.174 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.218 3.901 2.752 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.813 3.760 0.626 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.374 4.676 1.567 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.746 4.541 3.911 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.061 6.045 1.542 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.458 5.919 3.906 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.616 6.669 2.724 1.00 0.00 C ATOM 0 H TRP A 48 9.191 0.196 1.543 1.00 0.00 H new ATOM 0 HA TRP A 48 11.746 -0.024 2.598 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.281 1.354 3.675 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.902 1.582 4.303 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.342 1.630 0.657 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.007 3.988 -0.349 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.603 3.969 4.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.160 6.612 0.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.116 6.402 4.809 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.395 7.726 2.724 1.00 0.00 H new ATOM 545 N GLY A 49 11.729 -1.646 4.346 1.00 0.00 N ATOM 546 CA GLY A 49 11.949 -2.618 5.410 1.00 0.00 C ATOM 547 C GLY A 49 11.334 -3.997 5.142 1.00 0.00 C ATOM 548 O GLY A 49 11.535 -4.904 5.952 1.00 0.00 O ATOM 0 H GLY A 49 12.560 -1.505 3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.022 -2.735 5.563 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.536 -2.223 6.338 1.00 0.00 H new ATOM 552 N CYS A 50 10.608 -4.179 4.024 1.00 0.00 N ATOM 553 CA CYS A 50 9.942 -5.403 3.578 1.00 0.00 C ATOM 554 C CYS A 50 9.105 -6.163 4.644 1.00 0.00 C ATOM 555 O CYS A 50 8.795 -7.349 4.494 1.00 0.00 O ATOM 556 CB CYS A 50 11.054 -6.192 2.869 1.00 0.00 C ATOM 557 SG CYS A 50 10.736 -7.804 2.098 1.00 0.00 S ATOM 0 H CYS A 50 10.465 -3.414 3.364 1.00 0.00 H new ATOM 0 HA CYS A 50 9.118 -5.190 2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.455 -5.543 2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.849 -6.342 3.599 1.00 0.00 H new ATOM 562 N GLY A 51 8.694 -5.465 5.710 1.00 0.00 N ATOM 563 CA GLY A 51 7.913 -5.974 6.851 1.00 0.00 C ATOM 564 C GLY A 51 8.175 -5.199 8.142 1.00 0.00 C ATOM 565 O GLY A 51 8.626 -5.822 9.128 1.00 0.00 O ATOM 0 H GLY A 51 8.908 -4.473 5.808 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.851 -5.922 6.611 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.153 -7.026 7.009 1.00 0.00 H new