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= 0.00111 X(o=0.0011,f=0) USER MOD Single : A 19 SER OG : rot 113:sc= 1.17 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.0198 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 38 HIS : no HD1:sc= 0.848 K(o=0.85,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -9.815 -4.784 2.102 1.00 0.00 N ATOM 23 CA PRO A 12 -10.073 -6.213 1.947 1.00 0.00 C ATOM 24 C PRO A 12 -8.799 -7.055 2.156 1.00 0.00 C ATOM 25 O PRO A 12 -7.687 -6.513 2.112 1.00 0.00 O ATOM 26 CB PRO A 12 -10.638 -6.402 0.531 1.00 0.00 C ATOM 27 CG PRO A 12 -11.025 -4.994 0.084 1.00 0.00 C ATOM 28 CD PRO A 12 -10.038 -4.107 0.838 1.00 0.00 C ATOM 0 HA PRO A 12 -10.779 -6.557 2.703 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.897 -6.841 -0.137 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.500 -7.069 0.533 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.931 -4.874 -0.995 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.057 -4.759 0.343 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.107 -3.991 0.283 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.444 -3.107 0.992 1.00 0.00 H new ATOM 36 N PRO A 13 -8.917 -8.379 2.363 1.00 0.00 N ATOM 37 CA PRO A 13 -7.763 -9.260 2.500 1.00 0.00 C ATOM 38 C PRO A 13 -6.748 -9.142 1.370 1.00 0.00 C ATOM 39 O PRO A 13 -7.075 -8.982 0.188 1.00 0.00 O ATOM 40 CB PRO A 13 -8.326 -10.678 2.620 1.00 0.00 C ATOM 41 CG PRO A 13 -9.692 -10.434 3.252 1.00 0.00 C ATOM 42 CD PRO A 13 -10.142 -9.126 2.602 1.00 0.00 C ATOM 0 HA PRO A 13 -7.189 -8.975 3.382 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.409 -11.166 1.649 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.697 -11.314 3.244 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.385 -11.249 3.042 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.625 -10.344 4.336 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.678 -9.313 1.671 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.819 -8.574 3.254 1.00 0.00 H new ATOM 50 N GLY A 14 -5.487 -9.206 1.784 1.00 0.00 N ATOM 51 CA GLY A 14 -4.321 -9.039 0.928 1.00 0.00 C ATOM 52 C GLY A 14 -4.188 -7.657 0.282 1.00 0.00 C ATOM 53 O GLY A 14 -3.501 -7.549 -0.731 1.00 0.00 O ATOM 0 H GLY A 14 -5.242 -9.382 2.758 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.425 -9.237 1.517 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.357 -9.791 0.139 1.00 0.00 H new ATOM 57 N GLN A 15 -4.812 -6.603 0.831 1.00 0.00 N ATOM 58 CA GLN A 15 -4.695 -5.209 0.400 1.00 0.00 C ATOM 59 C GLN A 15 -4.389 -4.308 1.603 1.00 0.00 C ATOM 60 O GLN A 15 -4.970 -4.451 2.680 1.00 0.00 O ATOM 61 CB GLN A 15 -5.957 -4.756 -0.351 1.00 0.00 C ATOM 62 CG GLN A 15 -5.867 -5.151 -1.834 1.00 0.00 C ATOM 63 CD GLN A 15 -7.217 -5.477 -2.443 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.751 -4.771 -3.288 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.792 -6.593 -2.061 1.00 0.00 N ATOM 0 H GLN A 15 -5.442 -6.710 1.626 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.863 -5.126 -0.300 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.839 -5.210 0.100 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.073 -3.676 -0.262 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.409 -4.336 -2.394 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.211 -6.015 -1.935 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.347 -7.181 -1.357 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.684 -6.872 -2.468 1.00 0.00 H new ATOM 74 N PHE A 16 -3.457 -3.382 1.408 1.00 0.00 N ATOM 75 CA PHE A 16 -3.092 -2.304 2.353 1.00 0.00 C ATOM 76 C PHE A 16 -3.069 -0.918 1.673 1.00 0.00 C ATOM 77 O PHE A 16 -3.021 -0.838 0.446 1.00 0.00 O ATOM 78 CB PHE A 16 -1.727 -2.621 3.000 1.00 0.00 C ATOM 79 CG PHE A 16 -0.535 -2.257 2.134 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.251 -3.023 0.997 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.240 -1.112 2.404 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.777 -2.654 0.124 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.256 -0.717 1.511 1.00 0.00 C ATOM 84 CZ PHE A 16 1.521 -1.494 0.366 1.00 0.00 C ATOM 0 H PHE A 16 -2.904 -3.351 0.552 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.858 -2.261 3.128 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.652 -2.086 3.947 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.684 -3.685 3.231 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.833 -3.909 0.792 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.055 -0.535 3.298 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.997 -3.265 -0.739 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.829 0.178 1.704 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.297 -1.195 -0.323 1.00 0.00 H new ATOM 94 N ARG A 17 -3.055 0.185 2.441 1.00 0.00 N ATOM 95 CA ARG A 17 -2.846 1.551 1.916 1.00 0.00 C ATOM 96 C ARG A 17 -1.459 2.115 2.221 1.00 0.00 C ATOM 97 O ARG A 17 -0.866 1.833 3.263 1.00 0.00 O ATOM 98 CB ARG A 17 -3.966 2.496 2.367 1.00 0.00 C ATOM 99 CG ARG A 17 -4.046 2.763 3.882 1.00 0.00 C ATOM 100 CD ARG A 17 -5.184 3.735 4.241 1.00 0.00 C ATOM 101 NE ARG A 17 -6.509 3.247 3.807 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.244 2.287 4.333 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.924 1.668 5.431 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.347 1.919 3.755 1.00 0.00 N ATOM 0 H ARG A 17 -3.189 0.156 3.452 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.892 1.472 0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.839 3.450 1.855 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.919 2.082 2.039 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.196 1.820 4.408 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.097 3.173 4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.195 3.893 5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.989 4.703 3.779 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.908 3.714 2.993 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.069 1.919 5.927 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.528 0.932 5.796 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.647 2.373 2.892 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.914 1.176 4.164 1.00 0.00 H new ATOM 118 N CYS A 18 -0.965 2.927 1.291 1.00 0.00 N ATOM 119 CA CYS A 18 0.410 3.422 1.245 1.00 0.00 C ATOM 120 C CYS A 18 0.633 4.716 2.038 1.00 0.00 C ATOM 121 O CYS A 18 0.980 4.695 3.221 1.00 0.00 O ATOM 122 CB CYS A 18 0.794 3.580 -0.232 1.00 0.00 C ATOM 123 SG CYS A 18 1.422 2.066 -0.968 1.00 0.00 S ATOM 0 H CYS A 18 -1.533 3.273 0.517 1.00 0.00 H new ATOM 0 HA CYS A 18 1.059 2.698 1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.078 3.914 -0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.549 4.361 -0.322 1.00 0.00 H new ATOM 128 N SER A 19 0.460 5.845 1.353 1.00 0.00 N ATOM 129 CA SER A 19 1.001 7.168 1.727 1.00 0.00 C ATOM 130 C SER A 19 -0.081 8.194 2.059 1.00 0.00 C ATOM 131 O SER A 19 0.065 9.405 1.884 1.00 0.00 O ATOM 132 CB SER A 19 2.000 7.664 0.672 1.00 0.00 C ATOM 133 OG SER A 19 3.039 6.713 0.494 1.00 0.00 O ATOM 0 H SER A 19 -0.080 5.874 0.488 1.00 0.00 H new ATOM 0 HA SER A 19 1.548 7.040 2.661 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.486 7.833 -0.274 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.422 8.620 0.981 1.00 0.00 H new ATOM 0 HG SER A 19 2.976 6.324 -0.403 1.00 0.00 H new ATOM 139 N GLU A 20 -1.178 7.664 2.584 1.00 0.00 N ATOM 140 CA GLU A 20 -2.349 8.365 3.109 1.00 0.00 C ATOM 141 C GLU A 20 -2.848 7.664 4.397 1.00 0.00 C ATOM 142 O GLU A 20 -3.137 6.461 4.357 1.00 0.00 O ATOM 143 CB GLU A 20 -3.409 8.417 2.003 1.00 0.00 C ATOM 144 CG GLU A 20 -4.652 9.221 2.407 1.00 0.00 C ATOM 145 CD GLU A 20 -5.550 9.526 1.189 1.00 0.00 C ATOM 146 OE1 GLU A 20 -5.962 8.585 0.466 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.844 10.721 0.937 1.00 0.00 O ATOM 0 H GLU A 20 -1.283 6.652 2.661 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.106 9.389 3.393 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.972 8.859 1.108 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.707 7.401 1.744 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.222 8.663 3.150 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.345 10.155 2.877 1.00 0.00 H new ATOM 154 N PRO A 21 -2.891 8.357 5.555 1.00 0.00 N ATOM 155 CA PRO A 21 -3.213 7.757 6.857 1.00 0.00 C ATOM 156 C PRO A 21 -4.710 7.409 7.024 1.00 0.00 C ATOM 157 O PRO A 21 -5.542 7.825 6.208 1.00 0.00 O ATOM 158 CB PRO A 21 -2.767 8.807 7.885 1.00 0.00 C ATOM 159 CG PRO A 21 -2.972 10.127 7.148 1.00 0.00 C ATOM 160 CD PRO A 21 -2.565 9.766 5.722 1.00 0.00 C ATOM 0 HA PRO A 21 -2.706 6.799 6.977 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.364 8.758 8.796 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.726 8.667 8.178 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.006 10.468 7.203 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.352 10.924 7.559 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.100 10.379 4.997 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.501 9.941 5.564 1.00 0.00 H new ATOM 224 N GLU A 27 -7.890 4.643 -1.536 1.00 0.00 N ATOM 225 CA GLU A 27 -7.735 3.427 -2.337 1.00 0.00 C ATOM 226 C GLU A 27 -6.351 2.811 -2.133 1.00 0.00 C ATOM 227 O GLU A 27 -5.298 3.426 -2.320 1.00 0.00 O ATOM 228 CB GLU A 27 -8.037 3.732 -3.816 1.00 0.00 C ATOM 229 CG GLU A 27 -8.020 2.500 -4.734 1.00 0.00 C ATOM 230 CD GLU A 27 -9.147 1.503 -4.395 1.00 0.00 C ATOM 231 OE1 GLU A 27 -8.969 0.673 -3.470 1.00 0.00 O ATOM 232 OE2 GLU A 27 -10.216 1.543 -5.052 1.00 0.00 O ATOM 0 HA GLU A 27 -8.455 2.680 -2.003 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.016 4.207 -3.884 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.306 4.453 -4.182 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.121 2.821 -5.771 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.056 1.999 -4.648 1.00 0.00 H new ATOM 239 N CYS A 28 -6.422 1.572 -1.674 1.00 0.00 N ATOM 240 CA CYS A 28 -5.373 0.652 -1.313 1.00 0.00 C ATOM 241 C CYS A 28 -4.654 0.042 -2.536 1.00 0.00 C ATOM 242 O CYS A 28 -4.937 0.364 -3.695 1.00 0.00 O ATOM 243 CB CYS A 28 -6.119 -0.424 -0.526 1.00 0.00 C ATOM 244 SG CYS A 28 -7.060 0.161 0.908 1.00 0.00 S ATOM 0 H CYS A 28 -7.335 1.141 -1.531 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.576 1.141 -0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.804 -0.934 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.396 -1.165 -0.185 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.645 -0.847 1.484 1.00 0.00 H new ATOM 249 N TYR A 29 -3.742 -0.889 -2.264 1.00 0.00 N ATOM 250 CA TYR A 29 -2.967 -1.666 -3.231 1.00 0.00 C ATOM 251 C TYR A 29 -2.762 -3.088 -2.678 1.00 0.00 C ATOM 252 O TYR A 29 -2.831 -3.276 -1.457 1.00 0.00 O ATOM 253 CB TYR A 29 -1.604 -0.978 -3.465 1.00 0.00 C ATOM 254 CG TYR A 29 -1.637 0.462 -3.961 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.779 0.757 -5.334 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.493 1.519 -3.038 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.801 2.094 -5.777 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.520 2.857 -3.475 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.678 3.150 -4.847 1.00 0.00 C ATOM 260 OH TYR A 29 -1.698 4.446 -5.264 1.00 0.00 O ATOM 0 H TYR A 29 -3.509 -1.137 -1.302 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.498 -1.724 -4.181 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.046 -1.002 -2.529 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.043 -1.573 -4.186 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.871 -0.047 -6.049 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.361 1.300 -1.989 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.912 2.312 -6.829 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.420 3.660 -2.760 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.602 5.040 -4.490 1.00 0.00 H new ATOM 270 N PRO A 30 -2.524 -4.113 -3.519 1.00 0.00 N ATOM 271 CA PRO A 30 -2.247 -5.461 -3.026 1.00 0.00 C ATOM 272 C PRO A 30 -1.005 -5.501 -2.131 1.00 0.00 C ATOM 273 O PRO A 30 -0.034 -4.794 -2.370 1.00 0.00 O ATOM 274 CB PRO A 30 -2.042 -6.330 -4.267 1.00 0.00 C ATOM 275 CG PRO A 30 -2.712 -5.538 -5.389 1.00 0.00 C ATOM 276 CD PRO A 30 -2.467 -4.088 -4.974 1.00 0.00 C ATOM 0 HA PRO A 30 -3.072 -5.819 -2.410 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.983 -6.492 -4.470 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.497 -7.313 -4.145 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.271 -5.761 -6.360 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.776 -5.763 -5.463 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.500 -3.732 -5.328 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.223 -3.422 -5.390 1.00 0.00 H new ATOM 284 N GLN A 31 -0.980 -6.411 -1.163 1.00 0.00 N ATOM 285 CA GLN A 31 0.215 -6.760 -0.382 1.00 0.00 C ATOM 286 C GLN A 31 1.190 -7.654 -1.170 1.00 0.00 C ATOM 287 O GLN A 31 2.284 -7.967 -0.707 1.00 0.00 O ATOM 288 CB GLN A 31 -0.201 -7.449 0.930 1.00 0.00 C ATOM 289 CG GLN A 31 -1.019 -6.546 1.870 1.00 0.00 C ATOM 290 CD GLN A 31 -1.547 -7.280 3.105 1.00 0.00 C ATOM 291 OE1 GLN A 31 -0.962 -8.228 3.613 1.00 0.00 O ATOM 292 NE2 GLN A 31 -2.680 -6.878 3.644 1.00 0.00 N ATOM 0 H GLN A 31 -1.806 -6.942 -0.889 1.00 0.00 H new ATOM 0 HA GLN A 31 0.743 -5.833 -0.158 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.786 -8.338 0.694 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.694 -7.787 1.453 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.398 -5.710 2.191 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.860 -6.126 1.318 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.186 -6.090 3.239 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.051 -7.354 4.466 1.00 0.00 H new ATOM 301 N ASP A 32 0.836 -8.013 -2.404 1.00 0.00 N ATOM 302 CA ASP A 32 1.789 -8.413 -3.435 1.00 0.00 C ATOM 303 C ASP A 32 2.764 -7.280 -3.768 1.00 0.00 C ATOM 304 O ASP A 32 3.955 -7.487 -3.990 1.00 0.00 O ATOM 305 CB ASP A 32 0.991 -8.805 -4.681 1.00 0.00 C ATOM 306 CG ASP A 32 1.811 -9.660 -5.658 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.196 -10.798 -5.295 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.049 -9.208 -6.804 1.00 0.00 O ATOM 0 H ASP A 32 -0.134 -8.034 -2.718 1.00 0.00 H new ATOM 0 HA ASP A 32 2.384 -9.252 -3.075 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.100 -9.356 -4.380 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.651 -7.903 -5.190 1.00 0.00 H new ATOM 313 N TRP A 33 2.229 -6.063 -3.716 1.00 0.00 N ATOM 314 CA TRP A 33 2.907 -4.777 -3.780 1.00 0.00 C ATOM 315 C TRP A 33 3.256 -4.249 -2.390 1.00 0.00 C ATOM 316 O TRP A 33 3.112 -3.070 -2.085 1.00 0.00 O ATOM 317 CB TRP A 33 2.116 -3.752 -4.595 1.00 0.00 C ATOM 318 CG TRP A 33 1.594 -4.096 -5.966 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.646 -5.295 -6.595 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.875 -3.209 -6.877 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.960 -5.226 -7.793 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.437 -3.971 -8.002 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.541 -1.836 -6.863 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.347 -3.421 -9.027 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.226 -1.269 -7.899 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.694 -2.061 -8.962 1.00 0.00 C ATOM 0 H TRP A 33 1.221 -5.944 -3.619 1.00 0.00 H new ATOM 0 HA TRP A 33 3.848 -4.942 -4.305 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.259 -3.455 -3.991 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.749 -2.872 -4.705 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.148 -6.173 -6.217 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.855 -6.007 -8.440 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.878 -1.214 -6.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.679 -4.033 -9.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.457 -0.214 -7.877 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.319 -1.625 -9.727 1.00 0.00 H new ATOM 337 N LEU A 34 3.742 -5.167 -1.564 1.00 0.00 N ATOM 338 CA LEU A 34 4.451 -4.963 -0.306 1.00 0.00 C ATOM 339 C LEU A 34 5.696 -5.873 -0.316 1.00 0.00 C ATOM 340 O LEU A 34 5.586 -7.096 -0.213 1.00 0.00 O ATOM 341 CB LEU A 34 3.474 -5.232 0.856 1.00 0.00 C ATOM 342 CG LEU A 34 4.010 -4.812 2.234 1.00 0.00 C ATOM 343 CD1 LEU A 34 3.995 -3.297 2.415 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.138 -5.415 3.338 1.00 0.00 C ATOM 0 H LEU A 34 3.642 -6.160 -1.775 1.00 0.00 H new ATOM 0 HA LEU A 34 4.804 -3.940 -0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.542 -4.701 0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.237 -6.296 0.879 1.00 0.00 H new ATOM 0 HG LEU A 34 5.037 -5.172 2.297 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.382 -3.045 3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.619 -2.833 1.651 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.973 -2.929 2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.524 -5.113 4.312 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.114 -5.060 3.227 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.155 -6.502 3.262 1.00 0.00 H new ATOM 356 N CYS A 35 6.872 -5.274 -0.519 1.00 0.00 N ATOM 357 CA CYS A 35 8.136 -5.887 -0.906 1.00 0.00 C ATOM 358 C CYS A 35 7.993 -6.745 -2.173 1.00 0.00 C ATOM 359 O CYS A 35 8.128 -7.972 -2.167 1.00 0.00 O ATOM 360 CB CYS A 35 8.726 -6.559 0.312 1.00 0.00 C ATOM 361 SG CYS A 35 10.306 -7.408 0.165 1.00 0.00 S ATOM 0 H CYS A 35 6.968 -4.265 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 35 8.866 -5.142 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.832 -5.800 1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.996 -7.284 0.673 1.00 0.00 H new ATOM 366 N ASP A 36 7.702 -6.066 -3.285 1.00 0.00 N ATOM 367 CA ASP A 36 7.695 -6.669 -4.627 1.00 0.00 C ATOM 368 C ASP A 36 9.116 -6.730 -5.228 1.00 0.00 C ATOM 369 O ASP A 36 9.351 -7.400 -6.235 1.00 0.00 O ATOM 370 CB ASP A 36 6.749 -5.865 -5.534 1.00 0.00 C ATOM 371 CG ASP A 36 6.507 -6.530 -6.904 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.184 -7.742 -6.957 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.606 -5.829 -7.939 1.00 0.00 O ATOM 0 H ASP A 36 7.462 -5.075 -3.283 1.00 0.00 H new ATOM 0 HA ASP A 36 7.339 -7.696 -4.550 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.793 -5.736 -5.027 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.165 -4.869 -5.689 1.00 0.00 H new ATOM 378 N GLY A 37 10.072 -6.019 -4.616 1.00 0.00 N ATOM 379 CA GLY A 37 11.402 -5.748 -5.176 1.00 0.00 C ATOM 380 C GLY A 37 11.452 -4.523 -6.098 1.00 0.00 C ATOM 381 O GLY A 37 12.452 -4.261 -6.772 1.00 0.00 O ATOM 0 H GLY A 37 9.938 -5.606 -3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.107 -5.603 -4.358 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.736 -6.623 -5.733 1.00 0.00 H new ATOM 385 N HIS A 38 10.328 -3.816 -6.152 1.00 0.00 N ATOM 386 CA HIS A 38 9.971 -2.670 -6.971 1.00 0.00 C ATOM 387 C HIS A 38 9.023 -1.763 -6.162 1.00 0.00 C ATOM 388 O HIS A 38 7.989 -2.270 -5.719 1.00 0.00 O ATOM 389 CB HIS A 38 9.288 -3.231 -8.223 1.00 0.00 C ATOM 390 CG HIS A 38 8.472 -2.215 -8.983 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.936 -1.238 -9.846 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.141 -2.005 -8.774 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.889 -0.436 -10.139 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.782 -0.898 -9.517 1.00 0.00 N ATOM 0 H HIS A 38 9.549 -4.069 -5.543 1.00 0.00 H new ATOM 0 HA HIS A 38 10.834 -2.070 -7.259 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.049 -3.641 -8.887 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.640 -4.058 -7.932 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.490 -2.594 -8.145 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.930 0.438 -10.772 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.846 -0.499 -9.584 1.00 0.00 H new ATOM 403 N PRO A 39 9.337 -0.472 -5.933 1.00 0.00 N ATOM 404 CA PRO A 39 8.449 0.415 -5.193 1.00 0.00 C ATOM 405 C PRO A 39 7.214 0.775 -6.007 1.00 0.00 C ATOM 406 O PRO A 39 7.278 0.899 -7.231 1.00 0.00 O ATOM 407 CB PRO A 39 9.219 1.692 -4.906 1.00 0.00 C ATOM 408 CG PRO A 39 10.527 1.588 -5.699 1.00 0.00 C ATOM 409 CD PRO A 39 10.436 0.284 -6.499 1.00 0.00 C ATOM 0 HA PRO A 39 8.123 -0.086 -4.281 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.647 2.569 -5.211 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.417 1.796 -3.839 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.650 2.444 -6.362 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.388 1.576 -5.031 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.262 0.489 -7.555 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.368 -0.278 -6.432 1.00 0.00 H new ATOM 417 N ASP A 40 6.119 1.076 -5.323 1.00 0.00 N ATOM 418 CA ASP A 40 4.895 1.551 -5.969 1.00 0.00 C ATOM 419 C ASP A 40 4.092 2.482 -5.050 1.00 0.00 C ATOM 420 O ASP A 40 2.995 2.910 -5.412 1.00 0.00 O ATOM 421 CB ASP A 40 4.060 0.351 -6.471 1.00 0.00 C ATOM 422 CG ASP A 40 3.567 0.582 -7.912 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.483 1.180 -8.110 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.279 0.173 -8.864 1.00 0.00 O ATOM 0 H ASP A 40 6.050 1.000 -4.308 1.00 0.00 H new ATOM 0 HA ASP A 40 5.170 2.151 -6.837 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.662 -0.557 -6.430 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.206 0.197 -5.811 1.00 0.00 H new ATOM 429 N CYS A 41 4.619 2.820 -3.857 1.00 0.00 N ATOM 430 CA CYS A 41 3.786 3.421 -2.797 1.00 0.00 C ATOM 431 C CYS A 41 3.392 4.901 -2.981 1.00 0.00 C ATOM 432 O CYS A 41 2.985 5.581 -2.040 1.00 0.00 O ATOM 433 CB CYS A 41 4.343 3.131 -1.405 1.00 0.00 C ATOM 434 SG CYS A 41 3.339 2.086 -0.292 1.00 0.00 S ATOM 0 H CYS A 41 5.599 2.690 -3.606 1.00 0.00 H new ATOM 0 HA CYS A 41 2.831 2.907 -2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.316 2.655 -1.525 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.514 4.085 -0.906 1.00 0.00 H new ATOM 439 N ASP A 42 3.672 5.432 -4.161 1.00 0.00 N ATOM 440 CA ASP A 42 3.977 6.831 -4.514 1.00 0.00 C ATOM 441 C ASP A 42 5.073 7.522 -3.667 1.00 0.00 C ATOM 442 O ASP A 42 5.527 8.626 -3.969 1.00 0.00 O ATOM 443 CB ASP A 42 2.673 7.639 -4.631 1.00 0.00 C ATOM 444 CG ASP A 42 2.862 8.989 -5.346 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.276 8.997 -6.531 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.548 10.047 -4.747 1.00 0.00 O ATOM 0 H ASP A 42 3.697 4.839 -4.991 1.00 0.00 H new ATOM 0 HA ASP A 42 4.454 6.799 -5.493 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.934 7.048 -5.172 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.271 7.816 -3.633 1.00 0.00 H new ATOM 451 N ASP A 43 5.584 6.801 -2.673 1.00 0.00 N ATOM 452 CA ASP A 43 6.787 7.051 -1.886 1.00 0.00 C ATOM 453 C ASP A 43 7.751 5.858 -1.888 1.00 0.00 C ATOM 454 O ASP A 43 8.850 5.921 -1.341 1.00 0.00 O ATOM 455 CB ASP A 43 6.376 7.456 -0.472 1.00 0.00 C ATOM 456 CG ASP A 43 7.381 8.336 0.289 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.258 8.991 -0.325 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.230 8.425 1.531 1.00 0.00 O ATOM 0 H ASP A 43 5.121 5.944 -2.370 1.00 0.00 H new ATOM 0 HA ASP A 43 7.343 7.868 -2.346 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.426 7.987 -0.528 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.201 6.550 0.109 1.00 0.00 H new ATOM 463 N GLY A 44 7.327 4.752 -2.506 1.00 0.00 N ATOM 464 CA GLY A 44 8.068 3.484 -2.450 1.00 0.00 C ATOM 465 C GLY A 44 8.133 2.834 -1.076 1.00 0.00 C ATOM 466 O GLY A 44 8.918 1.916 -0.866 1.00 0.00 O ATOM 0 H GLY A 44 6.469 4.707 -3.055 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.609 2.782 -3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.085 3.660 -2.800 1.00 0.00 H new ATOM 470 N ARG A 45 7.283 3.275 -0.148 1.00 0.00 N ATOM 471 CA ARG A 45 7.222 2.794 1.241 1.00 0.00 C ATOM 472 C ARG A 45 6.546 1.435 1.366 1.00 0.00 C ATOM 473 O ARG A 45 6.367 0.926 2.471 1.00 0.00 O ATOM 474 CB ARG A 45 6.665 3.869 2.199 1.00 0.00 C ATOM 475 CG ARG A 45 5.170 4.188 2.044 1.00 0.00 C ATOM 476 CD ARG A 45 4.644 5.101 3.159 1.00 0.00 C ATOM 477 NE ARG A 45 5.254 6.444 3.127 1.00 0.00 N ATOM 478 CZ ARG A 45 5.130 7.398 4.030 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.399 7.257 5.101 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.750 8.526 3.866 1.00 0.00 N ATOM 0 H ARG A 45 6.594 4.001 -0.345 1.00 0.00 H new ATOM 0 HA ARG A 45 8.248 2.618 1.566 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.844 3.544 3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.231 4.789 2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.002 4.666 1.079 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.602 3.258 2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.562 5.195 3.067 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.842 4.639 4.126 1.00 0.00 H new ATOM 0 HE ARG A 45 5.836 6.659 2.317 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.897 6.384 5.264 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.330 8.019 5.775 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.331 8.673 3.041 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.656 9.265 4.562 1.00 0.00 H new ATOM 494 N ASP A 46 6.218 0.825 0.227 1.00 0.00 N ATOM 495 CA ASP A 46 5.851 -0.565 0.138 1.00 0.00 C ATOM 496 C ASP A 46 7.075 -1.465 0.201 1.00 0.00 C ATOM 497 O ASP A 46 7.013 -2.600 0.674 1.00 0.00 O ATOM 498 CB ASP A 46 5.110 -0.855 -1.165 1.00 0.00 C ATOM 499 CG ASP A 46 5.873 -0.474 -2.438 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.337 0.688 -2.543 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.979 -1.328 -3.343 1.00 0.00 O ATOM 0 H ASP A 46 6.204 1.305 -0.673 1.00 0.00 H new ATOM 0 HA ASP A 46 5.200 -0.772 0.988 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.875 -1.919 -1.204 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.161 -0.319 -1.153 1.00 0.00 H new ATOM 506 N GLU A 47 8.196 -0.946 -0.286 1.00 0.00 N ATOM 507 CA GLU A 47 9.454 -1.672 -0.254 1.00 0.00 C ATOM 508 C GLU A 47 10.115 -1.640 1.121 1.00 0.00 C ATOM 509 O GLU A 47 10.816 -2.573 1.521 1.00 0.00 O ATOM 510 CB GLU A 47 10.401 -1.048 -1.270 1.00 0.00 C ATOM 511 CG GLU A 47 9.948 -1.371 -2.685 1.00 0.00 C ATOM 512 CD GLU A 47 10.467 -2.751 -3.104 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.657 -2.861 -3.480 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.686 -3.730 -3.043 1.00 0.00 O ATOM 0 H GLU A 47 8.256 -0.020 -0.709 1.00 0.00 H new ATOM 0 HA GLU A 47 9.242 -2.715 -0.491 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.434 0.032 -1.130 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.413 -1.421 -1.111 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.860 -1.352 -2.740 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.315 -0.611 -3.375 1.00 0.00 H new ATOM 521 N TRP A 48 9.914 -0.526 1.821 1.00 0.00 N ATOM 522 CA TRP A 48 10.697 -0.109 2.973 1.00 0.00 C ATOM 523 C TRP A 48 10.593 -1.087 4.135 1.00 0.00 C ATOM 524 O TRP A 48 9.561 -1.250 4.792 1.00 0.00 O ATOM 525 CB TRP A 48 10.326 1.287 3.449 1.00 0.00 C ATOM 526 CG TRP A 48 10.529 2.445 2.527 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.946 2.439 1.240 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.217 3.826 2.838 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.808 3.712 0.710 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.376 4.617 1.665 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.750 4.452 4.007 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.068 5.988 1.660 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.468 5.831 4.022 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.628 6.595 2.851 1.00 0.00 C ATOM 0 H TRP A 48 9.172 0.134 1.589 1.00 0.00 H new ATOM 0 HA TRP A 48 11.731 -0.095 2.628 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.273 1.270 3.729 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.894 1.486 4.358 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.326 1.578 0.710 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.001 3.952 -0.262 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.606 3.868 4.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.168 6.568 0.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.129 6.303 4.932 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.412 7.653 2.866 1.00 0.00 H new ATOM 545 N GLY A 49 11.720 -1.741 4.359 1.00 0.00 N ATOM 546 CA GLY A 49 11.936 -2.728 5.409 1.00 0.00 C ATOM 547 C GLY A 49 11.279 -4.088 5.140 1.00 0.00 C ATOM 548 O GLY A 49 11.425 -4.991 5.967 1.00 0.00 O ATOM 0 H GLY A 49 12.551 -1.592 3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.008 -2.875 5.539 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.552 -2.332 6.349 1.00 0.00 H new ATOM 552 N CYS A 50 10.575 -4.257 4.006 1.00 0.00 N ATOM 553 CA CYS A 50 9.869 -5.464 3.575 1.00 0.00 C ATOM 554 C CYS A 50 9.028 -6.172 4.672 1.00 0.00 C ATOM 555 O CYS A 50 8.833 -7.391 4.661 1.00 0.00 O ATOM 556 CB CYS A 50 10.952 -6.296 2.873 1.00 0.00 C ATOM 557 SG CYS A 50 10.578 -7.900 2.110 1.00 0.00 S ATOM 0 H CYS A 50 10.482 -3.502 3.327 1.00 0.00 H new ATOM 0 HA CYS A 50 9.052 -5.245 2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.377 -5.666 2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.740 -6.471 3.605 1.00 0.00 H new ATOM 562 N GLY A 51 8.500 -5.386 5.619 1.00 0.00 N ATOM 563 CA GLY A 51 7.697 -5.827 6.772 1.00 0.00 C ATOM 564 C GLY A 51 7.375 -4.690 7.741 1.00 0.00 C ATOM 565 O GLY A 51 6.422 -3.929 7.466 1.00 0.00 O ATOM 0 H GLY A 51 8.626 -4.374 5.603 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.766 -6.267 6.413 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.235 -6.611 7.305 1.00 0.00 H new