USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 397 CYS SG : rot -142:sc= -1.19 USER MOD Set 1.2: A 400 CYS SG : rot -108:sc= -0.496 USER MOD Set 1.3: A 413 HIS : no HD1:sc= 0.104 K(o=-1,f=-6.2!) USER MOD Set 1.4: A 417 CYS SG : rot -23:sc= 0.538 USER MOD Single : A 396 CYS SG : rot 180:sc= 0 USER MOD Single : A 399 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 401 GLN : amide:sc=-0.00841 X(o=-0.0084,f=-0.014) USER MOD Single : A 402 TYR OH : rot 180:sc= 0 USER MOD Single : A 403 GLN : amide:sc= -0.0303 K(o=-0.03,f=-0.75) USER MOD Single : A 407 MET CE :methyl 167:sc= -0.645 (180deg=-1.03) USER MOD Single : A 409 THR OG1 : rot 180:sc= 0 USER MOD Single : A 411 GLN : amide:sc= -0.107 K(o=-0.11,f=-1.2!) USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -4.894 4.661 4.123 1.00 0.00 N ATOM 55 CA PHE A 395 -4.826 3.926 2.861 1.00 0.00 C ATOM 56 C PHE A 395 -3.651 4.400 2.009 1.00 0.00 C ATOM 57 O PHE A 395 -3.690 4.315 0.781 1.00 0.00 O ATOM 58 CB PHE A 395 -6.133 4.089 2.082 1.00 0.00 C ATOM 59 CG PHE A 395 -7.328 3.513 2.785 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.849 4.130 3.911 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.930 2.355 2.320 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.950 3.603 4.560 1.00 0.00 C ATOM 63 CE2 PHE A 395 -9.030 1.823 2.965 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.541 2.448 4.086 1.00 0.00 C ATOM 0 HA PHE A 395 -4.676 2.872 3.095 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.307 5.149 1.898 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -6.028 3.609 1.109 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.390 5.033 4.286 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.535 1.863 1.444 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.347 4.094 5.436 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.490 0.919 2.593 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.401 2.034 4.591 1.00 0.00 H new ATOM 74 N CYS A 396 -2.610 4.902 2.665 1.00 0.00 N ATOM 75 CA CYS A 396 -1.429 5.390 1.963 1.00 0.00 C ATOM 76 C CYS A 396 -0.205 4.542 2.291 1.00 0.00 C ATOM 77 O CYS A 396 0.065 4.245 3.455 1.00 0.00 O ATOM 78 CB CYS A 396 -1.163 6.853 2.325 1.00 0.00 C ATOM 79 SG CYS A 396 -0.601 7.866 0.937 1.00 0.00 S ATOM 0 H CYS A 396 -2.560 4.981 3.681 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.620 5.315 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -2.076 7.287 2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -0.413 6.890 3.115 1.00 0.00 H new ATOM 0 HG CYS A 396 -0.405 9.086 1.341 1.00 0.00 H new ATOM 85 N CYS A 397 0.535 4.160 1.256 1.00 0.00 N ATOM 86 CA CYS A 397 1.735 3.350 1.427 1.00 0.00 C ATOM 87 C CYS A 397 2.854 4.175 2.067 1.00 0.00 C ATOM 88 O CYS A 397 3.172 5.268 1.597 1.00 0.00 O ATOM 89 CB CYS A 397 2.187 2.799 0.072 1.00 0.00 C ATOM 90 SG CYS A 397 3.658 1.754 0.139 1.00 0.00 S ATOM 0 H CYS A 397 0.324 4.399 0.287 1.00 0.00 H new ATOM 0 HA CYS A 397 1.504 2.516 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.369 2.225 -0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.382 3.636 -0.599 1.00 0.00 H new ATOM 0 HG CYS A 397 4.401 1.984 -0.903 1.00 0.00 H new ATOM 95 N PRO A 398 3.460 3.670 3.159 1.00 0.00 N ATOM 96 CA PRO A 398 4.533 4.376 3.866 1.00 0.00 C ATOM 97 C PRO A 398 5.907 4.182 3.227 1.00 0.00 C ATOM 98 O PRO A 398 6.929 4.518 3.827 1.00 0.00 O ATOM 99 CB PRO A 398 4.498 3.735 5.250 1.00 0.00 C ATOM 100 CG PRO A 398 4.059 2.332 4.998 1.00 0.00 C ATOM 101 CD PRO A 398 3.138 2.381 3.804 1.00 0.00 C ATOM 0 HA PRO A 398 4.381 5.455 3.859 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.478 3.765 5.727 1.00 0.00 H new ATOM 0 HB3 PRO A 398 3.805 4.255 5.912 1.00 0.00 H new ATOM 0 HG2 PRO A 398 4.915 1.687 4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.545 1.924 5.868 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.313 1.542 3.130 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.091 2.335 4.105 1.00 0.00 H new ATOM 109 N LYS A 399 5.934 3.642 2.013 1.00 0.00 N ATOM 110 CA LYS A 399 7.189 3.412 1.308 1.00 0.00 C ATOM 111 C LYS A 399 7.314 4.336 0.101 1.00 0.00 C ATOM 112 O LYS A 399 8.395 4.849 -0.190 1.00 0.00 O ATOM 113 CB LYS A 399 7.292 1.949 0.866 1.00 0.00 C ATOM 114 CG LYS A 399 8.166 1.101 1.774 1.00 0.00 C ATOM 115 CD LYS A 399 9.603 1.599 1.790 1.00 0.00 C ATOM 116 CE LYS A 399 10.495 0.759 0.890 1.00 0.00 C ATOM 117 NZ LYS A 399 11.492 1.592 0.162 1.00 0.00 N ATOM 0 H LYS A 399 5.102 3.356 1.498 1.00 0.00 H new ATOM 0 HA LYS A 399 8.007 3.632 1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.292 1.517 0.831 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.691 1.911 -0.148 1.00 0.00 H new ATOM 0 HG2 LYS A 399 7.763 1.117 2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.143 0.064 1.438 1.00 0.00 H new ATOM 0 HD2 LYS A 399 9.632 2.639 1.464 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.986 1.573 2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 399 11.015 0.012 1.490 1.00 0.00 H new ATOM 0 HE3 LYS A 399 9.879 0.219 0.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 12.080 0.982 -0.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 10.996 2.289 -0.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 12.097 2.088 0.848 1.00 0.00 H new ATOM 131 N CYS A 400 6.204 4.545 -0.602 1.00 0.00 N ATOM 132 CA CYS A 400 6.197 5.408 -1.779 1.00 0.00 C ATOM 133 C CYS A 400 4.975 6.328 -1.796 1.00 0.00 C ATOM 134 O CYS A 400 4.714 7.001 -2.794 1.00 0.00 O ATOM 135 CB CYS A 400 6.231 4.563 -3.053 1.00 0.00 C ATOM 136 SG CYS A 400 4.818 3.452 -3.238 1.00 0.00 S ATOM 0 H CYS A 400 5.300 4.130 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 400 7.088 6.034 -1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.273 5.227 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.147 3.973 -3.061 1.00 0.00 H new ATOM 0 HG CYS A 400 5.203 2.225 -3.047 1.00 0.00 H new ATOM 141 N GLN A 401 4.229 6.358 -0.694 1.00 0.00 N ATOM 142 CA GLN A 401 3.042 7.202 -0.595 1.00 0.00 C ATOM 143 C GLN A 401 1.968 6.774 -1.594 1.00 0.00 C ATOM 144 O GLN A 401 1.034 7.528 -1.871 1.00 0.00 O ATOM 145 CB GLN A 401 3.412 8.668 -0.828 1.00 0.00 C ATOM 146 CG GLN A 401 4.572 9.147 0.030 1.00 0.00 C ATOM 147 CD GLN A 401 4.267 9.076 1.513 1.00 0.00 C ATOM 148 OE1 GLN A 401 3.254 9.598 1.977 1.00 0.00 O ATOM 149 NE2 GLN A 401 5.148 8.427 2.267 1.00 0.00 N ATOM 0 H GLN A 401 4.426 5.808 0.142 1.00 0.00 H new ATOM 0 HA GLN A 401 2.637 7.087 0.410 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.667 8.807 -1.879 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.540 9.291 -0.626 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.453 8.542 -0.186 1.00 0.00 H new ATOM 0 HG3 GLN A 401 4.818 10.175 -0.238 1.00 0.00 H new ATOM 0 HE21 GLN A 401 5.975 8.009 1.840 1.00 0.00 H new ATOM 0 HE22 GLN A 401 4.997 8.347 3.273 1.00 0.00 H new ATOM 158 N TYR A 402 2.100 5.564 -2.130 1.00 0.00 N ATOM 159 CA TYR A 402 1.134 5.046 -3.093 1.00 0.00 C ATOM 160 C TYR A 402 -0.267 5.002 -2.487 1.00 0.00 C ATOM 161 O TYR A 402 -0.460 4.494 -1.382 1.00 0.00 O ATOM 162 CB TYR A 402 1.556 3.648 -3.563 1.00 0.00 C ATOM 163 CG TYR A 402 0.456 2.863 -4.247 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.127 3.104 -5.575 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.252 1.883 -3.563 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.876 2.390 -6.202 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.256 1.165 -4.182 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.566 1.422 -5.502 1.00 0.00 C ATOM 169 OH TYR A 402 -2.565 0.709 -6.123 1.00 0.00 O ATOM 0 H TYR A 402 2.865 4.925 -1.914 1.00 0.00 H new ATOM 0 HA TYR A 402 1.111 5.716 -3.952 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.397 3.747 -4.249 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.911 3.080 -2.703 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.664 3.862 -6.126 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.013 1.679 -2.530 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.119 2.589 -7.235 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.796 0.406 -3.636 1.00 0.00 H new ATOM 0 HH TYR A 402 -2.949 0.066 -5.491 1.00 0.00 H new ATOM 179 N GLN A 403 -1.240 5.537 -3.220 1.00 0.00 N ATOM 180 CA GLN A 403 -2.623 5.556 -2.756 1.00 0.00 C ATOM 181 C GLN A 403 -3.257 4.176 -2.892 1.00 0.00 C ATOM 182 O GLN A 403 -2.933 3.422 -3.809 1.00 0.00 O ATOM 183 CB GLN A 403 -3.434 6.586 -3.546 1.00 0.00 C ATOM 184 CG GLN A 403 -4.371 7.413 -2.682 1.00 0.00 C ATOM 185 CD GLN A 403 -5.666 6.690 -2.370 1.00 0.00 C ATOM 186 OE1 GLN A 403 -6.229 6.004 -3.223 1.00 0.00 O ATOM 187 NE2 GLN A 403 -6.147 6.840 -1.142 1.00 0.00 N ATOM 0 H GLN A 403 -1.096 5.962 -4.136 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.626 5.836 -1.702 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -2.748 7.254 -4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.017 6.070 -4.309 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -3.868 7.669 -1.749 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -4.596 8.350 -3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -5.648 7.418 -0.466 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -7.016 6.377 -0.874 1.00 0.00 H new ATOM 196 N ALA A 404 -4.157 3.848 -1.970 1.00 0.00 N ATOM 197 CA ALA A 404 -4.829 2.555 -1.988 1.00 0.00 C ATOM 198 C ALA A 404 -6.345 2.714 -1.883 1.00 0.00 C ATOM 199 O ALA A 404 -6.845 3.356 -0.960 1.00 0.00 O ATOM 200 CB ALA A 404 -4.313 1.684 -0.856 1.00 0.00 C ATOM 0 H ALA A 404 -4.437 4.459 -1.203 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.608 2.073 -2.941 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -4.821 0.720 -0.878 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.240 1.531 -0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.507 2.175 0.098 1.00 0.00 H new ATOM 206 N PRO A 405 -7.102 2.124 -2.827 1.00 0.00 N ATOM 207 CA PRO A 405 -8.566 2.203 -2.824 1.00 0.00 C ATOM 208 C PRO A 405 -9.193 1.299 -1.767 1.00 0.00 C ATOM 209 O PRO A 405 -10.369 1.441 -1.434 1.00 0.00 O ATOM 210 CB PRO A 405 -8.942 1.728 -4.226 1.00 0.00 C ATOM 211 CG PRO A 405 -7.845 0.798 -4.613 1.00 0.00 C ATOM 212 CD PRO A 405 -6.595 1.331 -3.965 1.00 0.00 C ATOM 0 HA PRO A 405 -8.923 3.205 -2.586 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -9.908 1.224 -4.228 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.017 2.564 -4.921 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.057 -0.216 -4.275 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -7.734 0.756 -5.697 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -5.942 0.525 -3.632 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.017 1.945 -4.655 1.00 0.00 H new ATOM 220 N ASP A 406 -8.399 0.369 -1.242 1.00 0.00 N ATOM 221 CA ASP A 406 -8.871 -0.558 -0.223 1.00 0.00 C ATOM 222 C ASP A 406 -7.727 -0.954 0.703 1.00 0.00 C ATOM 223 O ASP A 406 -6.584 -1.089 0.269 1.00 0.00 O ATOM 224 CB ASP A 406 -9.477 -1.804 -0.875 1.00 0.00 C ATOM 225 CG ASP A 406 -10.878 -2.096 -0.375 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.674 -1.141 -0.249 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.179 -3.277 -0.108 1.00 0.00 O ATOM 0 H ASP A 406 -7.423 0.239 -1.508 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.642 -0.062 0.366 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.501 -1.669 -1.956 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -8.837 -2.663 -0.675 1.00 0.00 H new ATOM 232 N MET A 407 -8.039 -1.132 1.981 1.00 0.00 N ATOM 233 CA MET A 407 -7.030 -1.504 2.963 1.00 0.00 C ATOM 234 C MET A 407 -6.366 -2.828 2.594 1.00 0.00 C ATOM 235 O MET A 407 -5.186 -3.039 2.873 1.00 0.00 O ATOM 236 CB MET A 407 -7.652 -1.602 4.357 1.00 0.00 C ATOM 237 CG MET A 407 -6.735 -1.116 5.468 1.00 0.00 C ATOM 238 SD MET A 407 -7.120 0.563 6.002 1.00 0.00 S ATOM 239 CE MET A 407 -8.783 0.345 6.631 1.00 0.00 C ATOM 0 H MET A 407 -8.980 -1.025 2.360 1.00 0.00 H new ATOM 0 HA MET A 407 -6.266 -0.727 2.968 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.573 -1.019 4.377 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.926 -2.639 4.551 1.00 0.00 H new ATOM 0 HG2 MET A 407 -6.814 -1.791 6.320 1.00 0.00 H new ATOM 0 HG3 MET A 407 -5.701 -1.156 5.124 1.00 0.00 H new ATOM 0 HE1 MET A 407 -9.074 1.226 7.203 1.00 0.00 H new ATOM 0 HE2 MET A 407 -9.472 0.209 5.798 1.00 0.00 H new ATOM 0 HE3 MET A 407 -8.816 -0.533 7.276 1.00 0.00 H new ATOM 249 N ASP A 408 -7.130 -3.715 1.965 1.00 0.00 N ATOM 250 CA ASP A 408 -6.609 -5.017 1.562 1.00 0.00 C ATOM 251 C ASP A 408 -5.540 -4.862 0.485 1.00 0.00 C ATOM 252 O ASP A 408 -4.411 -5.325 0.649 1.00 0.00 O ATOM 253 CB ASP A 408 -7.741 -5.909 1.050 1.00 0.00 C ATOM 254 CG ASP A 408 -8.729 -6.273 2.141 1.00 0.00 C ATOM 255 OD1 ASP A 408 -9.356 -5.353 2.706 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.873 -7.479 2.431 1.00 0.00 O ATOM 0 H ASP A 408 -8.108 -3.557 1.724 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.156 -5.486 2.435 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.267 -5.397 0.244 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.319 -6.821 0.627 1.00 0.00 H new ATOM 261 N THR A 409 -5.900 -4.203 -0.611 1.00 0.00 N ATOM 262 CA THR A 409 -4.965 -3.982 -1.709 1.00 0.00 C ATOM 263 C THR A 409 -3.713 -3.273 -1.209 1.00 0.00 C ATOM 264 O THR A 409 -2.604 -3.550 -1.665 1.00 0.00 O ATOM 265 CB THR A 409 -5.627 -3.158 -2.815 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.821 -3.780 -3.257 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.740 -2.957 -4.024 1.00 0.00 C ATOM 0 H THR A 409 -6.830 -3.813 -0.763 1.00 0.00 H new ATOM 0 HA THR A 409 -4.679 -4.952 -2.116 1.00 0.00 H new ATOM 0 HB THR A 409 -5.830 -2.185 -2.368 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.231 -3.237 -3.963 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.270 -2.365 -4.770 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.831 -2.435 -3.726 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.479 -3.926 -4.449 1.00 0.00 H new ATOM 275 N LEU A 410 -3.902 -2.360 -0.264 1.00 0.00 N ATOM 276 CA LEU A 410 -2.793 -1.610 0.310 1.00 0.00 C ATOM 277 C LEU A 410 -1.793 -2.549 0.974 1.00 0.00 C ATOM 278 O LEU A 410 -0.585 -2.430 0.769 1.00 0.00 O ATOM 279 CB LEU A 410 -3.310 -0.596 1.331 1.00 0.00 C ATOM 280 CG LEU A 410 -2.240 0.300 1.956 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.762 1.340 0.954 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.775 0.971 3.211 1.00 0.00 C ATOM 0 H LEU A 410 -4.816 -2.121 0.122 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.289 -1.078 -0.497 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -4.054 0.037 0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -3.821 -1.135 2.129 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.389 -0.322 2.235 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -1.001 1.968 1.417 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.339 0.839 0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.603 1.959 0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.001 1.605 3.643 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.642 1.580 2.956 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.066 0.210 3.935 1.00 0.00 H new ATOM 294 N GLN A 411 -2.303 -3.483 1.773 1.00 0.00 N ATOM 295 CA GLN A 411 -1.450 -4.440 2.467 1.00 0.00 C ATOM 296 C GLN A 411 -0.694 -5.312 1.472 1.00 0.00 C ATOM 297 O GLN A 411 0.427 -5.743 1.736 1.00 0.00 O ATOM 298 CB GLN A 411 -2.280 -5.314 3.408 1.00 0.00 C ATOM 299 CG GLN A 411 -2.394 -4.754 4.816 1.00 0.00 C ATOM 300 CD GLN A 411 -1.299 -5.260 5.734 1.00 0.00 C ATOM 301 OE1 GLN A 411 -0.871 -6.410 5.634 1.00 0.00 O ATOM 302 NE2 GLN A 411 -0.840 -4.401 6.638 1.00 0.00 N ATOM 0 H GLN A 411 -3.300 -3.596 1.955 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.724 -3.880 3.057 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.280 -5.434 2.992 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -1.834 -6.307 3.456 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -2.354 -3.666 4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -3.365 -5.022 5.232 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -1.224 -3.457 6.686 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -0.104 -4.686 7.284 1.00 0.00 H new ATOM 311 N ILE A 412 -1.312 -5.561 0.324 1.00 0.00 N ATOM 312 CA ILE A 412 -0.686 -6.370 -0.711 1.00 0.00 C ATOM 313 C ILE A 412 0.422 -5.583 -1.397 1.00 0.00 C ATOM 314 O ILE A 412 1.464 -6.134 -1.753 1.00 0.00 O ATOM 315 CB ILE A 412 -1.713 -6.835 -1.762 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.895 -7.527 -1.081 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.057 -7.768 -2.770 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.133 -7.602 -1.947 1.00 0.00 C ATOM 0 H ILE A 412 -2.242 -5.215 0.088 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.264 -7.252 -0.229 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.085 -5.960 -2.295 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.599 -8.537 -0.796 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.137 -6.994 -0.161 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.796 -8.087 -3.505 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.245 -7.245 -3.275 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.660 -8.641 -2.253 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.930 -8.105 -1.400 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.454 -6.594 -2.211 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -3.908 -8.161 -2.855 1.00 0.00 H new ATOM 330 N HIS A 413 0.190 -4.287 -1.571 1.00 0.00 N ATOM 331 CA HIS A 413 1.167 -3.412 -2.204 1.00 0.00 C ATOM 332 C HIS A 413 2.408 -3.267 -1.326 1.00 0.00 C ATOM 333 O HIS A 413 3.534 -3.393 -1.804 1.00 0.00 O ATOM 334 CB HIS A 413 0.551 -2.037 -2.477 1.00 0.00 C ATOM 335 CG HIS A 413 1.526 -1.034 -3.013 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.910 -0.963 -4.333 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.200 -0.042 -2.374 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.786 0.044 -4.453 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.995 0.636 -3.293 1.00 0.00 N ATOM 0 H HIS A 413 -0.669 -3.819 -1.281 1.00 0.00 H new ATOM 0 HA HIS A 413 1.464 -3.859 -3.152 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.267 -2.150 -3.188 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.119 -1.653 -1.553 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.130 0.184 -1.320 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.260 0.333 -5.380 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.612 1.427 -3.108 1.00 0.00 H new ATOM 347 N VAL A 414 2.193 -2.999 -0.040 1.00 0.00 N ATOM 348 CA VAL A 414 3.301 -2.835 0.898 1.00 0.00 C ATOM 349 C VAL A 414 4.021 -4.154 1.144 1.00 0.00 C ATOM 350 O VAL A 414 5.234 -4.183 1.350 1.00 0.00 O ATOM 351 CB VAL A 414 2.832 -2.272 2.255 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.731 -0.755 2.200 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.506 -2.889 2.676 1.00 0.00 C ATOM 0 H VAL A 414 1.267 -2.891 0.375 1.00 0.00 H new ATOM 0 HA VAL A 414 3.985 -2.124 0.435 1.00 0.00 H new ATOM 0 HB VAL A 414 3.576 -2.538 3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.399 -0.377 3.167 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.708 -0.334 1.962 1.00 0.00 H new ATOM 0 HG13 VAL A 414 2.014 -0.466 1.432 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.200 -2.473 3.636 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.747 -2.667 1.926 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.620 -3.969 2.768 1.00 0.00 H new ATOM 363 N MET A 415 3.264 -5.244 1.132 1.00 0.00 N ATOM 364 CA MET A 415 3.824 -6.570 1.363 1.00 0.00 C ATOM 365 C MET A 415 4.999 -6.850 0.427 1.00 0.00 C ATOM 366 O MET A 415 5.904 -7.612 0.768 1.00 0.00 O ATOM 367 CB MET A 415 2.746 -7.640 1.179 1.00 0.00 C ATOM 368 CG MET A 415 1.942 -7.917 2.440 1.00 0.00 C ATOM 369 SD MET A 415 2.330 -9.516 3.176 1.00 0.00 S ATOM 370 CE MET A 415 2.555 -9.052 4.892 1.00 0.00 C ATOM 0 H MET A 415 2.258 -5.236 0.964 1.00 0.00 H new ATOM 0 HA MET A 415 4.192 -6.601 2.389 1.00 0.00 H new ATOM 0 HB2 MET A 415 2.067 -7.327 0.386 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.217 -8.565 0.848 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.135 -7.130 3.169 1.00 0.00 H new ATOM 0 HG3 MET A 415 0.879 -7.879 2.204 1.00 0.00 H new ATOM 0 HE1 MET A 415 2.801 -9.937 5.479 1.00 0.00 H new ATOM 0 HE2 MET A 415 3.366 -8.328 4.970 1.00 0.00 H new ATOM 0 HE3 MET A 415 1.635 -8.609 5.273 1.00 0.00 H new ATOM 380 N GLU A 416 4.980 -6.237 -0.753 1.00 0.00 N ATOM 381 CA GLU A 416 6.049 -6.436 -1.727 1.00 0.00 C ATOM 382 C GLU A 416 6.749 -5.124 -2.076 1.00 0.00 C ATOM 383 O GLU A 416 7.922 -5.120 -2.447 1.00 0.00 O ATOM 384 CB GLU A 416 5.496 -7.083 -2.998 1.00 0.00 C ATOM 385 CG GLU A 416 6.451 -8.077 -3.640 1.00 0.00 C ATOM 386 CD GLU A 416 6.332 -9.466 -3.044 1.00 0.00 C ATOM 387 OE1 GLU A 416 6.270 -9.576 -1.801 1.00 0.00 O ATOM 388 OE2 GLU A 416 6.302 -10.444 -3.820 1.00 0.00 O ATOM 0 H GLU A 416 4.242 -5.602 -1.057 1.00 0.00 H new ATOM 0 HA GLU A 416 6.785 -7.099 -1.273 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.562 -7.591 -2.760 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.259 -6.302 -3.720 1.00 0.00 H new ATOM 0 HG2 GLU A 416 6.253 -8.127 -4.711 1.00 0.00 H new ATOM 0 HG3 GLU A 416 7.474 -7.721 -3.521 1.00 0.00 H new ATOM 395 N CYS A 417 6.030 -4.011 -1.957 1.00 0.00 N ATOM 396 CA CYS A 417 6.603 -2.703 -2.265 1.00 0.00 C ATOM 397 C CYS A 417 7.839 -2.438 -1.413 1.00 0.00 C ATOM 398 O CYS A 417 8.719 -1.671 -1.800 1.00 0.00 O ATOM 399 CB CYS A 417 5.574 -1.594 -2.041 1.00 0.00 C ATOM 400 SG CYS A 417 6.200 0.068 -2.380 1.00 0.00 S ATOM 0 H CYS A 417 5.057 -3.987 -1.652 1.00 0.00 H new ATOM 0 HA CYS A 417 6.894 -2.707 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.708 -1.782 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.227 -1.637 -1.009 1.00 0.00 H new ATOM 0 HG CYS A 417 7.497 0.071 -2.287 1.00 0.00 H new