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 114:sc= 1.1 USER MOD Single : A 28 CYS SG : rot 63:sc= 0.0952 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 38 HIS : no HD1:sc= 0.865 K(o=0.86,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -9.971 -4.647 1.833 1.00 0.00 N ATOM 23 CA PRO A 12 -10.136 -6.088 1.633 1.00 0.00 C ATOM 24 C PRO A 12 -8.896 -6.874 2.113 1.00 0.00 C ATOM 25 O PRO A 12 -7.826 -6.281 2.306 1.00 0.00 O ATOM 26 CB PRO A 12 -10.384 -6.285 0.130 1.00 0.00 C ATOM 27 CG PRO A 12 -10.710 -4.890 -0.398 1.00 0.00 C ATOM 28 CD PRO A 12 -9.943 -3.973 0.548 1.00 0.00 C ATOM 0 HA PRO A 12 -10.970 -6.472 2.220 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.506 -6.700 -0.365 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.207 -6.977 -0.048 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.386 -4.765 -1.431 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.781 -4.690 -0.373 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.920 -3.820 0.205 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.409 -2.990 0.608 1.00 0.00 H new ATOM 36 N PRO A 13 -8.979 -8.206 2.282 1.00 0.00 N ATOM 37 CA PRO A 13 -7.816 -9.005 2.647 1.00 0.00 C ATOM 38 C PRO A 13 -6.780 -9.011 1.524 1.00 0.00 C ATOM 39 O PRO A 13 -7.086 -8.930 0.330 1.00 0.00 O ATOM 40 CB PRO A 13 -8.358 -10.398 2.979 1.00 0.00 C ATOM 41 CG PRO A 13 -9.596 -10.494 2.092 1.00 0.00 C ATOM 42 CD PRO A 13 -10.138 -9.063 2.084 1.00 0.00 C ATOM 0 HA PRO A 13 -7.286 -8.596 3.507 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.634 -11.180 2.750 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.608 -10.494 4.036 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.345 -10.834 1.087 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.325 -11.198 2.494 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.636 -8.837 1.141 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.873 -8.918 2.876 1.00 0.00 H new ATOM 50 N GLY A 14 -5.522 -9.074 1.948 1.00 0.00 N ATOM 51 CA GLY A 14 -4.349 -8.929 1.095 1.00 0.00 C ATOM 52 C GLY A 14 -4.208 -7.561 0.408 1.00 0.00 C ATOM 53 O GLY A 14 -3.547 -7.484 -0.625 1.00 0.00 O ATOM 0 H GLY A 14 -5.284 -9.233 2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.458 -9.110 1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.379 -9.702 0.327 1.00 0.00 H new ATOM 57 N GLN A 15 -4.800 -6.487 0.949 1.00 0.00 N ATOM 58 CA GLN A 15 -4.716 -5.109 0.468 1.00 0.00 C ATOM 59 C GLN A 15 -4.424 -4.161 1.640 1.00 0.00 C ATOM 60 O GLN A 15 -5.066 -4.226 2.690 1.00 0.00 O ATOM 61 CB GLN A 15 -5.999 -4.714 -0.281 1.00 0.00 C ATOM 62 CG GLN A 15 -5.816 -4.953 -1.787 1.00 0.00 C ATOM 63 CD GLN A 15 -7.137 -5.106 -2.513 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.630 -4.216 -3.194 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.740 -6.267 -2.404 1.00 0.00 N ATOM 0 H GLN A 15 -5.383 -6.566 1.782 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.893 -5.029 -0.242 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.842 -5.298 0.089 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.231 -3.665 -0.095 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.261 -4.120 -2.219 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.215 -5.849 -1.939 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.326 -7.006 -1.836 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.623 -6.431 -2.888 1.00 0.00 H new ATOM 74 N PHE A 16 -3.434 -3.292 1.459 1.00 0.00 N ATOM 75 CA PHE A 16 -3.046 -2.224 2.408 1.00 0.00 C ATOM 76 C PHE A 16 -2.984 -0.836 1.738 1.00 0.00 C ATOM 77 O PHE A 16 -2.909 -0.746 0.513 1.00 0.00 O ATOM 78 CB PHE A 16 -1.693 -2.576 3.060 1.00 0.00 C ATOM 79 CG PHE A 16 -0.495 -2.232 2.194 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.224 -3.005 1.058 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.285 -1.090 2.453 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.801 -2.644 0.178 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.294 -0.701 1.551 1.00 0.00 C ATOM 84 CZ PHE A 16 1.550 -1.483 0.407 1.00 0.00 C ATOM 0 H PHE A 16 -2.852 -3.303 0.621 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.817 -2.165 3.176 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.608 -2.048 4.010 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.674 -3.642 3.285 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.812 -3.889 0.860 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.109 -0.510 3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.016 -3.262 -0.681 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.870 0.194 1.735 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.320 -1.188 -0.290 1.00 0.00 H new ATOM 94 N ARG A 17 -2.969 0.256 2.520 1.00 0.00 N ATOM 95 CA ARG A 17 -2.766 1.630 2.018 1.00 0.00 C ATOM 96 C ARG A 17 -1.375 2.192 2.312 1.00 0.00 C ATOM 97 O ARG A 17 -0.760 1.884 3.332 1.00 0.00 O ATOM 98 CB ARG A 17 -3.880 2.565 2.507 1.00 0.00 C ATOM 99 CG ARG A 17 -3.949 2.776 4.032 1.00 0.00 C ATOM 100 CD ARG A 17 -5.108 3.701 4.441 1.00 0.00 C ATOM 101 NE ARG A 17 -6.425 3.191 4.008 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.134 2.200 4.513 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.788 1.548 5.583 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.237 1.833 3.935 1.00 0.00 N ATOM 0 H ARG A 17 -3.099 0.212 3.531 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.825 1.570 0.931 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.751 3.536 2.029 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.837 2.168 2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.066 1.811 4.525 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.008 3.201 4.381 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.107 3.820 5.524 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.947 4.690 4.012 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.843 3.670 3.210 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.930 1.795 6.076 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.375 0.789 5.930 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.554 2.311 3.092 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.786 1.067 4.324 1.00 0.00 H new ATOM 118 N CYS A 18 -0.906 3.034 1.395 1.00 0.00 N ATOM 119 CA CYS A 18 0.467 3.526 1.321 1.00 0.00 C ATOM 120 C CYS A 18 0.703 4.833 2.092 1.00 0.00 C ATOM 121 O CYS A 18 1.069 4.826 3.269 1.00 0.00 O ATOM 122 CB CYS A 18 0.832 3.654 -0.164 1.00 0.00 C ATOM 123 SG CYS A 18 1.461 2.125 -0.868 1.00 0.00 S ATOM 0 H CYS A 18 -1.497 3.408 0.652 1.00 0.00 H new ATOM 0 HA CYS A 18 1.123 2.811 1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.049 3.969 -0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.581 4.437 -0.282 1.00 0.00 H new ATOM 128 N SER A 19 0.515 5.951 1.396 1.00 0.00 N ATOM 129 CA SER A 19 1.033 7.287 1.755 1.00 0.00 C ATOM 130 C SER A 19 -0.068 8.302 2.062 1.00 0.00 C ATOM 131 O SER A 19 0.063 9.512 1.868 1.00 0.00 O ATOM 132 CB SER A 19 2.037 7.782 0.704 1.00 0.00 C ATOM 133 OG SER A 19 3.095 6.847 0.553 1.00 0.00 O ATOM 0 H SER A 19 -0.023 5.961 0.530 1.00 0.00 H new ATOM 0 HA SER A 19 1.573 7.181 2.696 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.532 7.927 -0.251 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.438 8.750 1.003 1.00 0.00 H new ATOM 0 HG SER A 19 3.059 6.454 -0.344 1.00 0.00 H new ATOM 139 N GLU A 20 -1.163 7.765 2.583 1.00 0.00 N ATOM 140 CA GLU A 20 -2.347 8.456 3.092 1.00 0.00 C ATOM 141 C GLU A 20 -2.851 7.753 4.379 1.00 0.00 C ATOM 142 O GLU A 20 -3.078 6.536 4.351 1.00 0.00 O ATOM 143 CB GLU A 20 -3.397 8.486 1.976 1.00 0.00 C ATOM 144 CG GLU A 20 -4.657 9.278 2.353 1.00 0.00 C ATOM 145 CD GLU A 20 -5.575 9.500 1.132 1.00 0.00 C ATOM 146 OE1 GLU A 20 -5.950 8.518 0.445 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.924 10.670 0.841 1.00 0.00 O ATOM 0 H GLU A 20 -1.257 6.753 2.669 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.119 9.485 3.372 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.955 8.924 1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.680 7.464 1.724 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.205 8.743 3.129 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.370 10.242 2.773 1.00 0.00 H new ATOM 154 N PRO A 21 -2.975 8.464 5.519 1.00 0.00 N ATOM 155 CA PRO A 21 -3.327 7.877 6.818 1.00 0.00 C ATOM 156 C PRO A 21 -4.804 7.432 6.911 1.00 0.00 C ATOM 157 O PRO A 21 -5.626 7.824 6.074 1.00 0.00 O ATOM 158 CB PRO A 21 -3.009 8.981 7.839 1.00 0.00 C ATOM 159 CG PRO A 21 -3.233 10.269 7.053 1.00 0.00 C ATOM 160 CD PRO A 21 -2.728 9.892 5.663 1.00 0.00 C ATOM 0 HA PRO A 21 -2.765 6.960 6.995 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.663 8.923 8.709 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.985 8.907 8.204 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.283 10.560 7.039 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.676 11.105 7.475 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.250 10.458 4.892 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.666 10.117 5.559 1.00 0.00 H new ATOM 224 N GLU A 27 -7.832 4.568 -1.600 1.00 0.00 N ATOM 225 CA GLU A 27 -7.590 3.396 -2.451 1.00 0.00 C ATOM 226 C GLU A 27 -6.216 2.793 -2.176 1.00 0.00 C ATOM 227 O GLU A 27 -5.156 3.339 -2.494 1.00 0.00 O ATOM 228 CB GLU A 27 -7.775 3.739 -3.939 1.00 0.00 C ATOM 229 CG GLU A 27 -9.225 4.097 -4.290 1.00 0.00 C ATOM 230 CD GLU A 27 -9.376 4.369 -5.799 1.00 0.00 C ATOM 231 OE1 GLU A 27 -9.633 3.414 -6.574 1.00 0.00 O ATOM 232 OE2 GLU A 27 -9.245 5.542 -6.229 1.00 0.00 O ATOM 0 HA GLU A 27 -8.334 2.640 -2.200 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -7.126 4.576 -4.198 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.458 2.890 -4.545 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.886 3.282 -3.996 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.533 4.977 -3.725 1.00 0.00 H new ATOM 239 N CYS A 28 -6.297 1.637 -1.532 1.00 0.00 N ATOM 240 CA CYS A 28 -5.263 0.687 -1.213 1.00 0.00 C ATOM 241 C CYS A 28 -4.586 0.067 -2.455 1.00 0.00 C ATOM 242 O CYS A 28 -4.936 0.346 -3.607 1.00 0.00 O ATOM 243 CB CYS A 28 -6.003 -0.389 -0.423 1.00 0.00 C ATOM 244 SG CYS A 28 -6.925 0.187 1.029 1.00 0.00 S ATOM 0 H CYS A 28 -7.200 1.314 -1.184 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.447 1.164 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.699 -0.892 -1.095 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.279 -1.136 -0.097 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.866 1.000 0.651 1.00 0.00 H new ATOM 249 N TYR A 29 -3.647 -0.842 -2.200 1.00 0.00 N ATOM 250 CA TYR A 29 -2.894 -1.630 -3.175 1.00 0.00 C ATOM 251 C TYR A 29 -2.685 -3.048 -2.613 1.00 0.00 C ATOM 252 O TYR A 29 -2.755 -3.231 -1.391 1.00 0.00 O ATOM 253 CB TYR A 29 -1.536 -0.948 -3.449 1.00 0.00 C ATOM 254 CG TYR A 29 -1.581 0.486 -3.963 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.745 0.760 -5.338 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.419 1.554 -3.057 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.778 2.091 -5.798 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.454 2.886 -3.513 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.638 3.159 -4.884 1.00 0.00 C ATOM 260 OH TYR A 29 -1.666 4.450 -5.319 1.00 0.00 O ATOM 0 H TYR A 29 -3.373 -1.063 -1.242 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.444 -1.695 -4.114 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.957 -0.960 -2.526 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.992 -1.553 -4.175 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.846 -0.054 -6.040 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.267 1.350 -2.007 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.910 2.295 -6.850 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.340 3.699 -2.812 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.556 5.055 -4.556 1.00 0.00 H new ATOM 270 N PRO A 30 -2.449 -4.077 -3.450 1.00 0.00 N ATOM 271 CA PRO A 30 -2.198 -5.427 -2.952 1.00 0.00 C ATOM 272 C PRO A 30 -0.973 -5.485 -2.038 1.00 0.00 C ATOM 273 O PRO A 30 0.016 -4.799 -2.271 1.00 0.00 O ATOM 274 CB PRO A 30 -1.980 -6.303 -4.187 1.00 0.00 C ATOM 275 CG PRO A 30 -2.577 -5.496 -5.339 1.00 0.00 C ATOM 276 CD PRO A 30 -2.359 -4.049 -4.903 1.00 0.00 C ATOM 0 HA PRO A 30 -3.040 -5.769 -2.351 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.921 -6.503 -4.350 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.474 -7.269 -4.081 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.077 -5.712 -6.283 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.635 -5.719 -5.481 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.387 -3.680 -5.231 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.113 -3.389 -5.333 1.00 0.00 H new ATOM 284 N GLN A 31 -0.975 -6.386 -1.063 1.00 0.00 N ATOM 285 CA GLN A 31 0.217 -6.748 -0.279 1.00 0.00 C ATOM 286 C GLN A 31 1.182 -7.661 -1.057 1.00 0.00 C ATOM 287 O GLN A 31 2.274 -7.977 -0.592 1.00 0.00 O ATOM 288 CB GLN A 31 -0.205 -7.415 1.042 1.00 0.00 C ATOM 289 CG GLN A 31 -0.997 -6.483 1.976 1.00 0.00 C ATOM 290 CD GLN A 31 -1.531 -7.192 3.222 1.00 0.00 C ATOM 291 OE1 GLN A 31 -0.956 -8.140 3.745 1.00 0.00 O ATOM 292 NE2 GLN A 31 -2.658 -6.767 3.756 1.00 0.00 N ATOM 0 H GLN A 31 -1.813 -6.897 -0.785 1.00 0.00 H new ATOM 0 HA GLN A 31 0.757 -5.825 -0.067 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.811 -8.293 0.819 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.686 -7.767 1.563 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.356 -5.656 2.283 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.833 -6.051 1.425 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.155 -5.980 3.339 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.034 -7.225 4.586 1.00 0.00 H new ATOM 301 N ASP A 32 0.826 -8.029 -2.288 1.00 0.00 N ATOM 302 CA ASP A 32 1.778 -8.445 -3.315 1.00 0.00 C ATOM 303 C ASP A 32 2.752 -7.318 -3.671 1.00 0.00 C ATOM 304 O ASP A 32 3.941 -7.528 -3.896 1.00 0.00 O ATOM 305 CB ASP A 32 0.979 -8.861 -4.552 1.00 0.00 C ATOM 306 CG ASP A 32 1.795 -9.744 -5.510 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.182 -10.871 -5.114 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.026 -9.326 -6.669 1.00 0.00 O ATOM 0 H ASP A 32 -0.144 -8.046 -2.603 1.00 0.00 H new ATOM 0 HA ASP A 32 2.375 -9.276 -2.940 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.085 -9.400 -4.239 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.644 -7.969 -5.081 1.00 0.00 H new ATOM 313 N TRP A 33 2.217 -6.099 -3.635 1.00 0.00 N ATOM 314 CA TRP A 33 2.894 -4.814 -3.727 1.00 0.00 C ATOM 315 C TRP A 33 3.261 -4.265 -2.348 1.00 0.00 C ATOM 316 O TRP A 33 3.126 -3.080 -2.061 1.00 0.00 O ATOM 317 CB TRP A 33 2.095 -3.801 -4.549 1.00 0.00 C ATOM 318 CG TRP A 33 1.568 -4.162 -5.914 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.602 -5.374 -6.523 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.862 -3.282 -6.841 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.927 -5.314 -7.727 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.426 -4.052 -7.962 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.534 -1.907 -6.844 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.340 -3.507 -9.002 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.215 -1.344 -7.896 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.673 -2.142 -8.958 1.00 0.00 C ATOM 0 H TRP A 33 1.209 -5.979 -3.531 1.00 0.00 H new ATOM 0 HA TRP A 33 3.828 -4.987 -4.262 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.239 -3.501 -3.944 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.724 -2.919 -4.671 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.085 -6.255 -6.126 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.814 -6.104 -8.362 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.862 -1.279 -6.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.669 -4.126 -9.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.440 -0.288 -7.886 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.280 -1.708 -9.739 1.00 0.00 H new ATOM 337 N LEU A 34 3.754 -5.171 -1.514 1.00 0.00 N ATOM 338 CA LEU A 34 4.473 -4.955 -0.263 1.00 0.00 C ATOM 339 C LEU A 34 5.716 -5.868 -0.272 1.00 0.00 C ATOM 340 O LEU A 34 5.605 -7.090 -0.161 1.00 0.00 O ATOM 341 CB LEU A 34 3.502 -5.214 0.905 1.00 0.00 C ATOM 342 CG LEU A 34 4.048 -4.783 2.276 1.00 0.00 C ATOM 343 CD1 LEU A 34 4.025 -3.266 2.447 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.192 -5.385 3.391 1.00 0.00 C ATOM 0 H LEU A 34 3.652 -6.166 -1.713 1.00 0.00 H new ATOM 0 HA LEU A 34 4.830 -3.932 -0.144 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.569 -4.684 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.264 -6.277 0.938 1.00 0.00 H new ATOM 0 HG LEU A 34 5.077 -5.137 2.332 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.419 -3.005 3.429 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.639 -2.803 1.675 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.000 -2.905 2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.585 -5.075 4.359 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.164 -5.037 3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.216 -6.472 3.321 1.00 0.00 H new ATOM 356 N CYS A 35 6.893 -5.275 -0.487 1.00 0.00 N ATOM 357 CA CYS A 35 8.149 -5.892 -0.894 1.00 0.00 C ATOM 358 C CYS A 35 7.980 -6.763 -2.151 1.00 0.00 C ATOM 359 O CYS A 35 8.105 -7.991 -2.133 1.00 0.00 O ATOM 360 CB CYS A 35 8.772 -6.551 0.315 1.00 0.00 C ATOM 361 SG CYS A 35 10.346 -7.401 0.119 1.00 0.00 S ATOM 0 H CYS A 35 6.996 -4.267 -0.370 1.00 0.00 H new ATOM 0 HA CYS A 35 8.869 -5.147 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.903 -5.784 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.054 -7.271 0.706 1.00 0.00 H new ATOM 366 N ASP A 36 7.681 -6.092 -3.265 1.00 0.00 N ATOM 367 CA ASP A 36 7.659 -6.706 -4.601 1.00 0.00 C ATOM 368 C ASP A 36 9.070 -6.762 -5.225 1.00 0.00 C ATOM 369 O ASP A 36 9.292 -7.441 -6.229 1.00 0.00 O ATOM 370 CB ASP A 36 6.695 -5.915 -5.501 1.00 0.00 C ATOM 371 CG ASP A 36 6.434 -6.596 -6.860 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.120 -7.810 -6.895 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.506 -5.904 -7.903 1.00 0.00 O ATOM 0 H ASP A 36 7.445 -5.100 -3.269 1.00 0.00 H new ATOM 0 HA ASP A 36 7.312 -7.735 -4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.747 -5.784 -4.980 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.104 -4.919 -5.674 1.00 0.00 H new ATOM 378 N GLY A 37 10.030 -6.036 -4.637 1.00 0.00 N ATOM 379 CA GLY A 37 11.347 -5.759 -5.226 1.00 0.00 C ATOM 380 C GLY A 37 11.366 -4.542 -6.158 1.00 0.00 C ATOM 381 O GLY A 37 12.349 -4.280 -6.860 1.00 0.00 O ATOM 0 H GLY A 37 9.909 -5.615 -3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.067 -5.601 -4.423 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.677 -6.636 -5.783 1.00 0.00 H new ATOM 385 N HIS A 38 10.238 -3.840 -6.190 1.00 0.00 N ATOM 386 CA HIS A 38 9.855 -2.703 -7.011 1.00 0.00 C ATOM 387 C HIS A 38 8.925 -1.791 -6.186 1.00 0.00 C ATOM 388 O HIS A 38 7.909 -2.298 -5.705 1.00 0.00 O ATOM 389 CB HIS A 38 9.143 -3.281 -8.238 1.00 0.00 C ATOM 390 CG HIS A 38 8.301 -2.278 -8.987 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.735 -1.311 -9.876 1.00 0.00 N ATOM 392 CD2 HIS A 38 6.975 -2.070 -8.742 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.676 -0.517 -10.149 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.590 -0.976 -9.490 1.00 0.00 N ATOM 0 H HIS A 38 9.476 -4.090 -5.559 1.00 0.00 H new ATOM 0 HA HIS A 38 10.707 -2.101 -7.327 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.889 -3.694 -8.917 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.508 -4.108 -7.921 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.345 -2.652 -8.086 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.695 0.349 -10.794 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.650 -0.583 -9.537 1.00 0.00 H new ATOM 403 N PRO A 39 9.235 -0.494 -5.988 1.00 0.00 N ATOM 404 CA PRO A 39 8.366 0.400 -5.233 1.00 0.00 C ATOM 405 C PRO A 39 7.106 0.744 -6.015 1.00 0.00 C ATOM 406 O PRO A 39 7.132 0.842 -7.243 1.00 0.00 O ATOM 407 CB PRO A 39 9.138 1.687 -4.995 1.00 0.00 C ATOM 408 CG PRO A 39 10.393 1.600 -5.871 1.00 0.00 C ATOM 409 CD PRO A 39 10.310 0.257 -6.607 1.00 0.00 C ATOM 0 HA PRO A 39 8.072 -0.088 -4.304 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.537 2.557 -5.261 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.404 1.793 -3.943 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.433 2.429 -6.578 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.296 1.656 -5.263 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.114 0.409 -7.668 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.253 -0.284 -6.531 1.00 0.00 H new ATOM 417 N ASP A 40 6.034 1.064 -5.302 1.00 0.00 N ATOM 418 CA ASP A 40 4.801 1.554 -5.921 1.00 0.00 C ATOM 419 C ASP A 40 4.038 2.508 -4.991 1.00 0.00 C ATOM 420 O ASP A 40 2.940 2.950 -5.330 1.00 0.00 O ATOM 421 CB ASP A 40 3.934 0.363 -6.390 1.00 0.00 C ATOM 422 CG ASP A 40 3.432 0.575 -7.831 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.382 1.229 -8.033 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.105 0.097 -8.779 1.00 0.00 O ATOM 0 H ASP A 40 5.990 0.993 -4.285 1.00 0.00 H new ATOM 0 HA ASP A 40 5.063 2.141 -6.801 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.515 -0.557 -6.336 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.083 0.242 -5.719 1.00 0.00 H new ATOM 429 N CYS A 41 4.599 2.848 -3.816 1.00 0.00 N ATOM 430 CA CYS A 41 3.798 3.462 -2.739 1.00 0.00 C ATOM 431 C CYS A 41 3.422 4.947 -2.916 1.00 0.00 C ATOM 432 O CYS A 41 3.054 5.637 -1.967 1.00 0.00 O ATOM 433 CB CYS A 41 4.385 3.166 -1.360 1.00 0.00 C ATOM 434 SG CYS A 41 3.383 2.168 -0.205 1.00 0.00 S ATOM 0 H CYS A 41 5.584 2.712 -3.590 1.00 0.00 H new ATOM 0 HA CYS A 41 2.833 2.963 -2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.338 2.656 -1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.603 4.119 -0.877 1.00 0.00 H new ATOM 439 N ASP A 42 3.676 5.469 -4.108 1.00 0.00 N ATOM 440 CA ASP A 42 3.994 6.862 -4.477 1.00 0.00 C ATOM 441 C ASP A 42 5.120 7.541 -3.662 1.00 0.00 C ATOM 442 O ASP A 42 5.583 8.636 -3.983 1.00 0.00 O ATOM 443 CB ASP A 42 2.700 7.689 -4.568 1.00 0.00 C ATOM 444 CG ASP A 42 2.892 9.029 -5.303 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.275 9.017 -6.499 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.609 10.098 -4.707 1.00 0.00 O ATOM 0 H ASP A 42 3.666 4.872 -4.935 1.00 0.00 H new ATOM 0 HA ASP A 42 4.448 6.817 -5.467 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.937 7.105 -5.083 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.328 7.883 -3.562 1.00 0.00 H new ATOM 451 N ASP A 43 5.643 6.820 -2.675 1.00 0.00 N ATOM 452 CA ASP A 43 6.864 7.060 -1.914 1.00 0.00 C ATOM 453 C ASP A 43 7.812 5.856 -1.927 1.00 0.00 C ATOM 454 O ASP A 43 8.923 5.906 -1.400 1.00 0.00 O ATOM 455 CB ASP A 43 6.484 7.480 -0.495 1.00 0.00 C ATOM 456 CG ASP A 43 7.511 8.357 0.239 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.382 8.999 -0.397 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.382 8.462 1.482 1.00 0.00 O ATOM 0 H ASP A 43 5.177 5.970 -2.357 1.00 0.00 H new ATOM 0 HA ASP A 43 7.422 7.866 -2.390 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.537 8.019 -0.537 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.313 6.581 0.097 1.00 0.00 H new ATOM 463 N GLY A 44 7.363 4.752 -2.531 1.00 0.00 N ATOM 464 CA GLY A 44 8.087 3.474 -2.483 1.00 0.00 C ATOM 465 C GLY A 44 8.168 2.832 -1.105 1.00 0.00 C ATOM 466 O GLY A 44 8.944 1.905 -0.903 1.00 0.00 O ATOM 0 H GLY A 44 6.494 4.716 -3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.604 2.774 -3.165 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.100 3.633 -2.853 1.00 0.00 H new ATOM 470 N ARG A 45 7.341 3.289 -0.164 1.00 0.00 N ATOM 471 CA ARG A 45 7.302 2.817 1.230 1.00 0.00 C ATOM 472 C ARG A 45 6.620 1.463 1.374 1.00 0.00 C ATOM 473 O ARG A 45 6.462 0.961 2.486 1.00 0.00 O ATOM 474 CB ARG A 45 6.769 3.901 2.191 1.00 0.00 C ATOM 475 CG ARG A 45 5.270 4.223 2.074 1.00 0.00 C ATOM 476 CD ARG A 45 4.779 5.145 3.196 1.00 0.00 C ATOM 477 NE ARG A 45 5.418 6.473 3.150 1.00 0.00 N ATOM 478 CZ ARG A 45 5.423 7.392 4.098 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.796 7.235 5.230 1.00 0.00 N ATOM 480 NH2 ARG A 45 6.073 8.502 3.918 1.00 0.00 N ATOM 0 H ARG A 45 6.656 4.021 -0.352 1.00 0.00 H new ATOM 0 HA ARG A 45 8.332 2.637 1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.974 3.585 3.214 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.332 4.819 2.021 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.077 4.694 1.110 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.699 3.295 2.095 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.698 5.262 3.120 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.982 4.680 4.161 1.00 0.00 H new ATOM 0 HE ARG A 45 5.912 6.708 2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.276 6.376 5.410 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.826 7.971 5.936 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.578 8.662 3.046 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.079 9.214 4.648 1.00 0.00 H new ATOM 494 N ASP A 46 6.261 0.851 0.246 1.00 0.00 N ATOM 495 CA ASP A 46 5.878 -0.535 0.171 1.00 0.00 C ATOM 496 C ASP A 46 7.093 -1.449 0.207 1.00 0.00 C ATOM 497 O ASP A 46 7.028 -2.584 0.678 1.00 0.00 O ATOM 498 CB ASP A 46 5.103 -0.817 -1.113 1.00 0.00 C ATOM 499 CG ASP A 46 5.856 -0.469 -2.400 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.326 0.689 -2.530 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.952 -1.342 -3.289 1.00 0.00 O ATOM 0 H ASP A 46 6.232 1.327 -0.655 1.00 0.00 H new ATOM 0 HA ASP A 46 5.248 -0.735 1.037 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.837 -1.874 -1.137 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.170 -0.254 -1.090 1.00 0.00 H new ATOM 506 N GLU A 47 8.211 -0.941 -0.299 1.00 0.00 N ATOM 507 CA GLU A 47 9.464 -1.675 -0.293 1.00 0.00 C ATOM 508 C GLU A 47 10.158 -1.640 1.065 1.00 0.00 C ATOM 509 O GLU A 47 10.861 -2.576 1.452 1.00 0.00 O ATOM 510 CB GLU A 47 10.393 -1.060 -1.332 1.00 0.00 C ATOM 511 CG GLU A 47 9.910 -1.385 -2.735 1.00 0.00 C ATOM 512 CD GLU A 47 10.417 -2.767 -3.158 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.601 -2.882 -3.553 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.636 -3.744 -3.080 1.00 0.00 O ATOM 0 H GLU A 47 8.271 -0.015 -0.722 1.00 0.00 H new ATOM 0 HA GLU A 47 9.238 -2.717 -0.521 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.435 0.021 -1.197 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.406 -1.438 -1.193 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.821 -1.363 -2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.265 -0.629 -3.435 1.00 0.00 H new ATOM 521 N TRP A 48 9.982 -0.519 1.763 1.00 0.00 N ATOM 522 CA TRP A 48 10.809 -0.098 2.883 1.00 0.00 C ATOM 523 C TRP A 48 10.752 -1.069 4.053 1.00 0.00 C ATOM 524 O TRP A 48 9.751 -1.226 4.758 1.00 0.00 O ATOM 525 CB TRP A 48 10.458 1.301 3.364 1.00 0.00 C ATOM 526 CG TRP A 48 10.641 2.455 2.434 1.00 0.00 C ATOM 527 CD1 TRP A 48 11.024 2.445 1.136 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.348 3.840 2.751 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.884 3.718 0.608 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.486 4.628 1.573 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.917 4.471 3.931 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.196 6.003 1.576 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.650 5.853 3.952 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.792 6.615 2.777 1.00 0.00 C ATOM 0 H TRP A 48 9.233 0.141 1.554 1.00 0.00 H new ATOM 0 HA TRP A 48 11.829 -0.089 2.499 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.413 1.290 3.672 1.00 0.00 H new ATOM 0 HB3 TRP A 48 11.052 1.500 4.256 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.382 1.581 0.597 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.053 3.955 -0.369 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.789 3.889 4.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.282 6.582 0.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.336 6.329 4.869 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.590 7.676 2.797 1.00 0.00 H new ATOM 545 N GLY A 49 11.887 -1.725 4.229 1.00 0.00 N ATOM 546 CA GLY A 49 12.152 -2.705 5.272 1.00 0.00 C ATOM 547 C GLY A 49 11.494 -4.071 5.035 1.00 0.00 C ATOM 548 O GLY A 49 11.698 -4.974 5.850 1.00 0.00 O ATOM 0 H GLY A 49 12.690 -1.582 3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.230 -2.844 5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.804 -2.307 6.225 1.00 0.00 H new ATOM 552 N CYS A 50 10.729 -4.245 3.943 1.00 0.00 N ATOM 553 CA CYS A 50 10.014 -5.460 3.544 1.00 0.00 C ATOM 554 C CYS A 50 9.236 -6.184 4.680 1.00 0.00 C ATOM 555 O CYS A 50 9.016 -7.398 4.643 1.00 0.00 O ATOM 556 CB CYS A 50 11.077 -6.281 2.800 1.00 0.00 C ATOM 557 SG CYS A 50 10.687 -7.889 2.054 1.00 0.00 S ATOM 0 H CYS A 50 10.587 -3.488 3.275 1.00 0.00 H new ATOM 0 HA CYS A 50 9.164 -5.246 2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.464 -5.648 2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.895 -6.447 3.500 1.00 0.00 H new ATOM 562 N GLY A 51 8.797 -5.420 5.690 1.00 0.00 N ATOM 563 CA GLY A 51 8.098 -5.872 6.907 1.00 0.00 C ATOM 564 C GLY A 51 6.648 -5.396 6.979 1.00 0.00 C ATOM 565 O GLY A 51 5.737 -6.237 6.814 1.00 0.00 O ATOM 0 H GLY A 51 8.927 -4.408 5.681 1.00 0.00 H new ATOM 0 HA2 GLY A 51 8.119 -6.961 6.947 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.636 -5.511 7.783 1.00 0.00 H new