USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 226 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 224 HIS : no HD1:sc= -0.416 K(o=-0.42,f=-1.2) USER MOD Single : A 231 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 232 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0182) USER MOD Single : A 240 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 250 GLN :FLIP amide:sc= 0 F(o=-0.61,f=0) USER MOD Single : A 251 ASN : amide:sc= 0.303 K(o=0.3,f=-8.7!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -14.147 -1.687 3.652 1.00 0.00 N ATOM 31 CA PRO A 222 -13.833 -0.648 2.683 1.00 0.00 C ATOM 32 C PRO A 222 -13.751 -1.179 1.265 1.00 0.00 C ATOM 33 O PRO A 222 -13.886 -2.373 1.011 1.00 0.00 O ATOM 34 CB PRO A 222 -12.480 -0.077 3.098 1.00 0.00 C ATOM 35 CG PRO A 222 -11.824 -1.194 3.904 1.00 0.00 C ATOM 36 CD PRO A 222 -12.978 -2.019 4.443 1.00 0.00 C ATOM 0 HA PRO A 222 -14.622 0.104 2.680 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -11.879 0.191 2.229 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.597 0.827 3.695 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -11.166 -1.797 3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.215 -0.791 4.713 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -12.756 -3.084 4.373 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -13.150 -1.798 5.496 1.00 0.00 H new ATOM 44 N GLU A 223 -13.478 -0.272 0.339 1.00 0.00 N ATOM 45 CA GLU A 223 -13.411 -0.549 -1.076 1.00 0.00 C ATOM 46 C GLU A 223 -12.111 -1.292 -1.446 1.00 0.00 C ATOM 47 O GLU A 223 -12.140 -2.161 -2.313 1.00 0.00 O ATOM 48 CB GLU A 223 -13.609 0.787 -1.806 1.00 0.00 C ATOM 49 CG GLU A 223 -12.615 1.887 -1.420 1.00 0.00 C ATOM 50 CD GLU A 223 -12.967 2.688 -0.167 1.00 0.00 C ATOM 51 OE1 GLU A 223 -13.954 3.461 -0.176 1.00 0.00 O ATOM 52 OE2 GLU A 223 -12.237 2.518 0.835 1.00 0.00 O ATOM 0 H GLU A 223 -13.292 0.705 0.565 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.199 -1.234 -1.389 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -13.536 0.612 -2.879 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.619 1.145 -1.609 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -11.636 1.431 -1.274 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -12.524 2.579 -2.257 1.00 0.00 H new ATOM 59 N HIS A 224 -11.001 -1.050 -0.735 1.00 0.00 N ATOM 60 CA HIS A 224 -9.720 -1.736 -0.899 1.00 0.00 C ATOM 61 C HIS A 224 -9.223 -2.186 0.472 1.00 0.00 C ATOM 62 O HIS A 224 -9.526 -1.544 1.485 1.00 0.00 O ATOM 63 CB HIS A 224 -8.639 -0.833 -1.526 1.00 0.00 C ATOM 64 CG HIS A 224 -9.086 0.165 -2.558 1.00 0.00 C ATOM 65 ND1 HIS A 224 -9.358 1.491 -2.316 1.00 0.00 N ATOM 66 CD2 HIS A 224 -9.208 -0.045 -3.903 1.00 0.00 C ATOM 67 CE1 HIS A 224 -9.708 2.067 -3.474 1.00 0.00 C ATOM 68 NE2 HIS A 224 -9.574 1.182 -4.476 1.00 0.00 N ATOM 0 H HIS A 224 -10.974 -0.342 -0.001 1.00 0.00 H new ATOM 0 HA HIS A 224 -9.887 -2.579 -1.569 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -8.147 -0.288 -0.721 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -7.886 -1.476 -1.982 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -9.052 -0.978 -4.425 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -10.046 3.087 -3.585 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -9.713 1.368 -5.469 1.00 0.00 H new ATOM 76 N ILE A 225 -8.381 -3.217 0.510 1.00 0.00 N ATOM 77 CA ILE A 225 -7.725 -3.732 1.715 1.00 0.00 C ATOM 78 C ILE A 225 -6.221 -3.554 1.504 1.00 0.00 C ATOM 79 O ILE A 225 -5.795 -3.601 0.355 1.00 0.00 O ATOM 80 CB ILE A 225 -8.215 -5.178 1.943 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.641 -5.016 2.510 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.325 -6.066 2.833 1.00 0.00 C ATOM 83 CD1 ILE A 225 -10.200 -6.263 3.163 1.00 0.00 C ATOM 0 H ILE A 225 -8.126 -3.738 -0.329 1.00 0.00 H new ATOM 0 HA ILE A 225 -7.972 -3.201 2.634 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.181 -5.727 1.002 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.638 -4.208 3.241 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.308 -4.713 1.703 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.771 -7.057 2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.334 -6.152 2.387 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.239 -5.619 3.823 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -11.205 -6.060 3.534 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -10.239 -7.070 2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.559 -6.557 3.994 1.00 0.00 H new ATOM 95 N PRO A 226 -5.407 -3.295 2.540 1.00 0.00 N ATOM 96 CA PRO A 226 -3.984 -3.115 2.333 1.00 0.00 C ATOM 97 C PRO A 226 -3.300 -4.463 2.136 1.00 0.00 C ATOM 98 O PRO A 226 -3.838 -5.513 2.491 1.00 0.00 O ATOM 99 CB PRO A 226 -3.470 -2.395 3.564 1.00 0.00 C ATOM 100 CG PRO A 226 -4.421 -2.858 4.672 1.00 0.00 C ATOM 101 CD PRO A 226 -5.721 -3.248 3.959 1.00 0.00 C ATOM 0 HA PRO A 226 -3.773 -2.535 1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.437 -2.663 3.784 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -3.498 -1.313 3.437 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -4.004 -3.704 5.219 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -4.594 -2.063 5.398 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -6.083 -4.215 4.310 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.508 -2.521 4.160 1.00 0.00 H new ATOM 109 N ASP A 227 -2.073 -4.415 1.631 1.00 0.00 N ATOM 110 CA ASP A 227 -1.224 -5.597 1.488 1.00 0.00 C ATOM 111 C ASP A 227 -0.467 -5.786 2.809 1.00 0.00 C ATOM 112 O ASP A 227 0.362 -4.932 3.150 1.00 0.00 O ATOM 113 CB ASP A 227 -0.254 -5.465 0.302 1.00 0.00 C ATOM 114 CG ASP A 227 0.618 -6.719 0.118 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.435 -7.701 0.873 1.00 0.00 O ATOM 116 OD2 ASP A 227 1.512 -6.705 -0.762 1.00 0.00 O ATOM 0 H ASP A 227 -1.635 -3.553 1.307 1.00 0.00 H new ATOM 0 HA ASP A 227 -1.840 -6.471 1.275 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -0.822 -5.283 -0.610 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.388 -4.598 0.456 1.00 0.00 H new ATOM 121 N PRO A 228 -0.766 -6.819 3.619 1.00 0.00 N ATOM 122 CA PRO A 228 -0.040 -7.081 4.854 1.00 0.00 C ATOM 123 C PRO A 228 1.359 -7.648 4.586 1.00 0.00 C ATOM 124 O PRO A 228 2.203 -7.634 5.484 1.00 0.00 O ATOM 125 CB PRO A 228 -0.907 -8.084 5.615 1.00 0.00 C ATOM 126 CG PRO A 228 -1.543 -8.897 4.491 1.00 0.00 C ATOM 127 CD PRO A 228 -1.757 -7.863 3.388 1.00 0.00 C ATOM 0 HA PRO A 228 0.126 -6.166 5.422 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.313 -8.710 6.281 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.657 -7.587 6.230 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.892 -9.707 4.162 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.483 -9.351 4.805 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.629 -8.311 2.403 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.768 -7.457 3.425 1.00 0.00 H new ATOM 135 N ASP A 229 1.631 -8.155 3.384 1.00 0.00 N ATOM 136 CA ASP A 229 2.882 -8.824 3.039 1.00 0.00 C ATOM 137 C ASP A 229 3.928 -7.837 2.499 1.00 0.00 C ATOM 138 O ASP A 229 5.106 -8.174 2.358 1.00 0.00 O ATOM 139 CB ASP A 229 2.584 -9.937 2.022 1.00 0.00 C ATOM 140 CG ASP A 229 3.724 -10.948 1.916 1.00 0.00 C ATOM 141 OD1 ASP A 229 4.378 -11.256 2.938 1.00 0.00 O ATOM 142 OD2 ASP A 229 3.917 -11.526 0.820 1.00 0.00 O ATOM 0 H ASP A 229 0.972 -8.110 2.607 1.00 0.00 H new ATOM 0 HA ASP A 229 3.311 -9.261 3.941 1.00 0.00 H new ATOM 0 HB2 ASP A 229 1.669 -10.454 2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 229 2.404 -9.493 1.043 1.00 0.00 H new ATOM 147 N ALA A 230 3.512 -6.593 2.237 1.00 0.00 N ATOM 148 CA ALA A 230 4.343 -5.538 1.683 1.00 0.00 C ATOM 149 C ALA A 230 5.307 -4.954 2.718 1.00 0.00 C ATOM 150 O ALA A 230 4.922 -4.172 3.591 1.00 0.00 O ATOM 151 CB ALA A 230 3.459 -4.442 1.098 1.00 0.00 C ATOM 0 H ALA A 230 2.554 -6.291 2.414 1.00 0.00 H new ATOM 0 HA ALA A 230 4.954 -5.976 0.894 1.00 0.00 H new ATOM 0 HB1 ALA A 230 4.085 -3.652 0.683 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.834 -4.861 0.310 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.825 -4.028 1.882 1.00 0.00 H new ATOM 157 N LYS A 231 6.581 -5.293 2.560 1.00 0.00 N ATOM 158 CA LYS A 231 7.724 -4.582 3.116 1.00 0.00 C ATOM 159 C LYS A 231 7.904 -3.238 2.399 1.00 0.00 C ATOM 160 O LYS A 231 7.648 -3.175 1.194 1.00 0.00 O ATOM 161 CB LYS A 231 8.988 -5.448 2.919 1.00 0.00 C ATOM 162 CG LYS A 231 9.272 -5.933 1.473 1.00 0.00 C ATOM 163 CD LYS A 231 8.643 -7.276 1.061 1.00 0.00 C ATOM 164 CE LYS A 231 9.341 -8.454 1.741 1.00 0.00 C ATOM 165 NZ LYS A 231 8.784 -9.743 1.295 1.00 0.00 N ATOM 0 H LYS A 231 6.857 -6.110 2.015 1.00 0.00 H new ATOM 0 HA LYS A 231 7.560 -4.395 4.177 1.00 0.00 H new ATOM 0 HB2 LYS A 231 9.850 -4.877 3.264 1.00 0.00 H new ATOM 0 HB3 LYS A 231 8.907 -6.323 3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 231 8.922 -5.166 0.782 1.00 0.00 H new ATOM 0 HG3 LYS A 231 10.352 -6.009 1.345 1.00 0.00 H new ATOM 0 HD2 LYS A 231 7.585 -7.279 1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 231 8.704 -7.391 -0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 231 10.408 -8.422 1.521 1.00 0.00 H new ATOM 0 HE3 LYS A 231 9.236 -8.366 2.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 9.280 -10.520 1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 7.771 -9.782 1.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 8.907 -9.837 0.267 1.00 0.00 H new ATOM 179 N LYS A 232 8.389 -2.188 3.077 1.00 0.00 N ATOM 180 CA LYS A 232 9.040 -1.065 2.389 1.00 0.00 C ATOM 181 C LYS A 232 10.194 -1.526 1.476 1.00 0.00 C ATOM 182 O LYS A 232 10.713 -2.631 1.670 1.00 0.00 O ATOM 183 CB LYS A 232 9.507 0.005 3.393 1.00 0.00 C ATOM 184 CG LYS A 232 10.695 -0.440 4.253 1.00 0.00 C ATOM 185 CD LYS A 232 11.337 0.724 5.025 1.00 0.00 C ATOM 186 CE LYS A 232 10.401 1.432 6.010 1.00 0.00 C ATOM 187 NZ LYS A 232 9.846 0.502 7.010 1.00 0.00 N ATOM 0 H LYS A 232 8.344 -2.093 4.092 1.00 0.00 H new ATOM 0 HA LYS A 232 8.291 -0.612 1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.782 0.908 2.848 1.00 0.00 H new ATOM 0 HB3 LYS A 232 8.674 0.267 4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 232 10.362 -1.200 4.960 1.00 0.00 H new ATOM 0 HG3 LYS A 232 11.446 -0.906 3.615 1.00 0.00 H new ATOM 0 HD2 LYS A 232 12.200 0.346 5.573 1.00 0.00 H new ATOM 0 HD3 LYS A 232 11.709 1.456 4.308 1.00 0.00 H new ATOM 0 HE2 LYS A 232 10.945 2.228 6.518 1.00 0.00 H new ATOM 0 HE3 LYS A 232 9.586 1.903 5.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 9.287 1.035 7.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 9.236 -0.194 6.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 10.623 0.009 7.494 1.00 0.00 H new ATOM 201 N PRO A 233 10.653 -0.684 0.529 1.00 0.00 N ATOM 202 CA PRO A 233 11.858 -0.956 -0.245 1.00 0.00 C ATOM 203 C PRO A 233 13.124 -0.973 0.623 1.00 0.00 C ATOM 204 O PRO A 233 13.180 -0.396 1.712 1.00 0.00 O ATOM 205 CB PRO A 233 11.941 0.147 -1.314 1.00 0.00 C ATOM 206 CG PRO A 233 10.574 0.830 -1.296 1.00 0.00 C ATOM 207 CD PRO A 233 10.052 0.575 0.113 1.00 0.00 C ATOM 0 HA PRO A 233 11.800 -1.949 -0.691 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.738 0.855 -1.087 1.00 0.00 H new ATOM 0 HB3 PRO A 233 12.158 -0.273 -2.296 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.658 1.897 -1.503 1.00 0.00 H new ATOM 0 HG3 PRO A 233 9.908 0.410 -2.050 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.331 1.385 0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 233 8.964 0.513 0.123 1.00 0.00 H new ATOM 215 N GLU A 234 14.195 -1.572 0.105 1.00 0.00 N ATOM 216 CA GLU A 234 15.533 -1.504 0.660 1.00 0.00 C ATOM 217 C GLU A 234 16.285 -0.263 0.165 1.00 0.00 C ATOM 218 O GLU A 234 17.291 0.131 0.753 1.00 0.00 O ATOM 219 CB GLU A 234 16.198 -2.845 0.340 1.00 0.00 C ATOM 220 CG GLU A 234 17.045 -2.974 -0.928 1.00 0.00 C ATOM 221 CD GLU A 234 17.388 -4.442 -1.192 1.00 0.00 C ATOM 222 OE1 GLU A 234 16.511 -5.192 -1.670 1.00 0.00 O ATOM 223 OE2 GLU A 234 18.520 -4.887 -0.871 1.00 0.00 O ATOM 0 H GLU A 234 14.146 -2.137 -0.743 1.00 0.00 H new ATOM 0 HA GLU A 234 15.530 -1.370 1.742 1.00 0.00 H new ATOM 0 HB2 GLU A 234 16.833 -3.107 1.187 1.00 0.00 H new ATOM 0 HB3 GLU A 234 15.411 -3.597 0.287 1.00 0.00 H new ATOM 0 HG2 GLU A 234 16.503 -2.562 -1.779 1.00 0.00 H new ATOM 0 HG3 GLU A 234 17.961 -2.393 -0.822 1.00 0.00 H new ATOM 230 N ASP A 235 15.759 0.378 -0.881 1.00 0.00 N ATOM 231 CA ASP A 235 16.351 1.516 -1.593 1.00 0.00 C ATOM 232 C ASP A 235 15.673 2.858 -1.294 1.00 0.00 C ATOM 233 O ASP A 235 16.051 3.872 -1.878 1.00 0.00 O ATOM 234 CB ASP A 235 16.285 1.223 -3.097 1.00 0.00 C ATOM 235 CG ASP A 235 17.308 0.168 -3.503 1.00 0.00 C ATOM 236 OD1 ASP A 235 18.515 0.512 -3.649 1.00 0.00 O ATOM 237 OD2 ASP A 235 16.916 -1.002 -3.646 1.00 0.00 O ATOM 0 H ASP A 235 14.860 0.103 -1.277 1.00 0.00 H new ATOM 0 HA ASP A 235 17.379 1.622 -1.246 1.00 0.00 H new ATOM 0 HB2 ASP A 235 15.284 0.881 -3.359 1.00 0.00 H new ATOM 0 HB3 ASP A 235 16.465 2.141 -3.656 1.00 0.00 H new ATOM 242 N TRP A 236 14.650 2.866 -0.433 1.00 0.00 N ATOM 243 CA TRP A 236 13.767 4.004 -0.194 1.00 0.00 C ATOM 244 C TRP A 236 14.512 5.240 0.340 1.00 0.00 C ATOM 245 O TRP A 236 15.489 5.108 1.082 1.00 0.00 O ATOM 246 CB TRP A 236 12.678 3.542 0.785 1.00 0.00 C ATOM 247 CG TRP A 236 11.546 4.497 0.993 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.278 5.149 2.142 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.527 4.930 0.046 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.201 5.995 1.961 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.654 5.842 0.708 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.260 4.646 -1.309 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.541 6.406 0.076 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.178 5.255 -1.973 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.325 6.135 -1.284 1.00 0.00 C ATOM 0 H TRP A 236 14.409 2.052 0.133 1.00 0.00 H new ATOM 0 HA TRP A 236 13.329 4.323 -1.140 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.271 2.597 0.427 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.144 3.343 1.750 1.00 0.00 H new ATOM 0 HD1 TRP A 236 11.824 5.028 3.066 1.00 0.00 H new ATOM 0 HE1 TRP A 236 9.856 6.648 2.665 1.00 0.00 H new ATOM 0 HE3 TRP A 236 10.893 3.953 -1.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 7.860 7.039 0.625 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.002 5.045 -3.018 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.502 6.604 -1.803 1.00 0.00 H new ATOM 266 N ASP A 237 14.002 6.439 0.030 1.00 0.00 N ATOM 267 CA ASP A 237 14.613 7.728 0.356 1.00 0.00 C ATOM 268 C ASP A 237 13.687 8.476 1.321 1.00 0.00 C ATOM 269 O ASP A 237 12.945 9.367 0.907 1.00 0.00 O ATOM 270 CB ASP A 237 14.855 8.605 -0.897 1.00 0.00 C ATOM 271 CG ASP A 237 15.710 7.999 -1.999 1.00 0.00 C ATOM 272 OD1 ASP A 237 16.956 7.940 -1.847 1.00 0.00 O ATOM 273 OD2 ASP A 237 15.143 7.690 -3.064 1.00 0.00 O ATOM 0 H ASP A 237 13.120 6.538 -0.473 1.00 0.00 H new ATOM 0 HA ASP A 237 15.586 7.533 0.808 1.00 0.00 H new ATOM 0 HB2 ASP A 237 13.886 8.866 -1.322 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.323 9.536 -0.576 1.00 0.00 H new ATOM 278 N GLU A 238 13.699 8.158 2.618 1.00 0.00 N ATOM 279 CA GLU A 238 12.749 8.761 3.563 1.00 0.00 C ATOM 280 C GLU A 238 12.889 10.285 3.665 1.00 0.00 C ATOM 281 O GLU A 238 11.943 10.962 4.077 1.00 0.00 O ATOM 282 CB GLU A 238 12.898 8.171 4.971 1.00 0.00 C ATOM 283 CG GLU A 238 12.479 6.705 5.049 1.00 0.00 C ATOM 284 CD GLU A 238 12.482 6.223 6.496 1.00 0.00 C ATOM 285 OE1 GLU A 238 13.587 6.006 7.056 1.00 0.00 O ATOM 286 OE2 GLU A 238 11.392 6.045 7.082 1.00 0.00 O ATOM 0 H GLU A 238 14.349 7.493 3.037 1.00 0.00 H new ATOM 0 HA GLU A 238 11.764 8.527 3.160 1.00 0.00 H new ATOM 0 HB2 GLU A 238 13.936 8.264 5.290 1.00 0.00 H new ATOM 0 HB3 GLU A 238 12.296 8.753 5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 238 11.484 6.582 4.621 1.00 0.00 H new ATOM 0 HG3 GLU A 238 13.159 6.094 4.455 1.00 0.00 H new ATOM 293 N GLU A 239 14.046 10.852 3.314 1.00 0.00 N ATOM 294 CA GLU A 239 14.298 12.286 3.393 1.00 0.00 C ATOM 295 C GLU A 239 13.835 13.025 2.130 1.00 0.00 C ATOM 296 O GLU A 239 13.912 14.258 2.056 1.00 0.00 O ATOM 297 CB GLU A 239 15.791 12.491 3.652 1.00 0.00 C ATOM 298 CG GLU A 239 16.007 13.521 4.753 1.00 0.00 C ATOM 299 CD GLU A 239 17.481 13.591 5.145 1.00 0.00 C ATOM 300 OE1 GLU A 239 18.338 13.854 4.263 1.00 0.00 O ATOM 301 OE2 GLU A 239 17.793 13.362 6.333 1.00 0.00 O ATOM 0 H GLU A 239 14.841 10.318 2.963 1.00 0.00 H new ATOM 0 HA GLU A 239 13.717 12.712 4.212 1.00 0.00 H new ATOM 0 HB2 GLU A 239 16.250 11.544 3.937 1.00 0.00 H new ATOM 0 HB3 GLU A 239 16.283 12.820 2.737 1.00 0.00 H new ATOM 0 HG2 GLU A 239 15.669 14.500 4.413 1.00 0.00 H new ATOM 0 HG3 GLU A 239 15.406 13.261 5.624 1.00 0.00 H new ATOM 308 N MET A 240 13.356 12.272 1.139 1.00 0.00 N ATOM 309 CA MET A 240 12.854 12.752 -0.137 1.00 0.00 C ATOM 310 C MET A 240 11.403 12.338 -0.298 1.00 0.00 C ATOM 311 O MET A 240 10.522 13.198 -0.303 1.00 0.00 O ATOM 312 CB MET A 240 13.735 12.247 -1.288 1.00 0.00 C ATOM 313 CG MET A 240 15.092 12.967 -1.311 1.00 0.00 C ATOM 314 SD MET A 240 15.661 13.530 -2.934 1.00 0.00 S ATOM 315 CE MET A 240 16.169 11.952 -3.664 1.00 0.00 C ATOM 0 H MET A 240 13.308 11.256 1.215 1.00 0.00 H new ATOM 0 HA MET A 240 12.897 13.841 -0.163 1.00 0.00 H new ATOM 0 HB2 MET A 240 13.892 11.173 -1.184 1.00 0.00 H new ATOM 0 HB3 MET A 240 13.222 12.403 -2.237 1.00 0.00 H new ATOM 0 HG2 MET A 240 15.035 13.830 -0.648 1.00 0.00 H new ATOM 0 HG3 MET A 240 15.844 12.296 -0.896 1.00 0.00 H new ATOM 0 HE1 MET A 240 16.547 12.122 -4.672 1.00 0.00 H new ATOM 0 HE2 MET A 240 16.953 11.504 -3.053 1.00 0.00 H new ATOM 0 HE3 MET A 240 15.313 11.278 -3.707 1.00 0.00 H new ATOM 325 N ASP A 241 11.136 11.039 -0.413 1.00 0.00 N ATOM 326 CA ASP A 241 9.804 10.558 -0.762 1.00 0.00 C ATOM 327 C ASP A 241 8.884 10.424 0.461 1.00 0.00 C ATOM 328 O ASP A 241 7.688 10.183 0.306 1.00 0.00 O ATOM 329 CB ASP A 241 9.873 9.230 -1.530 1.00 0.00 C ATOM 330 CG ASP A 241 9.131 9.261 -2.865 1.00 0.00 C ATOM 331 OD1 ASP A 241 8.142 10.010 -3.036 1.00 0.00 O ATOM 332 OD2 ASP A 241 9.634 8.612 -3.814 1.00 0.00 O ATOM 0 H ASP A 241 11.826 10.301 -0.269 1.00 0.00 H new ATOM 0 HA ASP A 241 9.367 11.315 -1.413 1.00 0.00 H new ATOM 0 HB2 ASP A 241 10.918 8.977 -1.709 1.00 0.00 H new ATOM 0 HB3 ASP A 241 9.455 8.438 -0.909 1.00 0.00 H new ATOM 337 N GLY A 242 9.407 10.614 1.679 1.00 0.00 N ATOM 338 CA GLY A 242 8.617 10.679 2.904 1.00 0.00 C ATOM 339 C GLY A 242 8.459 9.313 3.566 1.00 0.00 C ATOM 340 O GLY A 242 9.238 8.386 3.317 1.00 0.00 O ATOM 0 H GLY A 242 10.408 10.728 1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 242 9.092 11.366 3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 242 7.632 11.086 2.677 1.00 0.00 H new ATOM 344 N GLU A 243 7.478 9.186 4.465 1.00 0.00 N ATOM 345 CA GLU A 243 7.046 7.889 4.937 1.00 0.00 C ATOM 346 C GLU A 243 6.448 7.129 3.758 1.00 0.00 C ATOM 347 O GLU A 243 5.533 7.622 3.096 1.00 0.00 O ATOM 348 CB GLU A 243 6.018 8.035 6.067 1.00 0.00 C ATOM 349 CG GLU A 243 6.621 7.663 7.423 1.00 0.00 C ATOM 350 CD GLU A 243 5.522 7.423 8.457 1.00 0.00 C ATOM 351 OE1 GLU A 243 5.040 6.265 8.563 1.00 0.00 O ATOM 352 OE2 GLU A 243 5.135 8.380 9.160 1.00 0.00 O ATOM 0 H GLU A 243 6.974 9.973 4.874 1.00 0.00 H new ATOM 0 HA GLU A 243 7.896 7.339 5.341 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.654 9.062 6.099 1.00 0.00 H new ATOM 0 HB3 GLU A 243 5.158 7.398 5.863 1.00 0.00 H new ATOM 0 HG2 GLU A 243 7.233 6.767 7.321 1.00 0.00 H new ATOM 0 HG3 GLU A 243 7.280 8.461 7.764 1.00 0.00 H new ATOM 359 N TRP A 244 6.969 5.928 3.523 1.00 0.00 N ATOM 360 CA TRP A 244 6.410 4.980 2.579 1.00 0.00 C ATOM 361 C TRP A 244 4.996 4.572 3.018 1.00 0.00 C ATOM 362 O TRP A 244 4.647 4.657 4.198 1.00 0.00 O ATOM 363 CB TRP A 244 7.347 3.770 2.538 1.00 0.00 C ATOM 364 CG TRP A 244 6.949 2.695 1.591 1.00 0.00 C ATOM 365 CD1 TRP A 244 7.016 2.763 0.244 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.408 1.384 1.909 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.554 1.578 -0.290 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.144 0.701 0.690 1.00 0.00 C ATOM 369 CE3 TRP A 244 6.176 0.687 3.111 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.637 -0.605 0.667 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.754 -0.652 3.101 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.439 -1.276 1.884 1.00 0.00 C ATOM 0 H TRP A 244 7.806 5.585 3.994 1.00 0.00 H new ATOM 0 HA TRP A 244 6.326 5.419 1.585 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.347 4.113 2.274 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.410 3.345 3.540 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.374 3.609 -0.324 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.520 1.376 -1.289 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.325 1.190 4.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.403 -1.087 -0.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.672 -1.201 4.028 1.00 0.00 H new ATOM 0 HH2 TRP A 244 5.041 -2.280 1.884 1.00 0.00 H new ATOM 383 N GLU A 245 4.196 4.071 2.080 1.00 0.00 N ATOM 384 CA GLU A 245 2.863 3.535 2.307 1.00 0.00 C ATOM 385 C GLU A 245 2.762 2.206 1.552 1.00 0.00 C ATOM 386 O GLU A 245 3.110 2.167 0.367 1.00 0.00 O ATOM 387 CB GLU A 245 1.797 4.497 1.769 1.00 0.00 C ATOM 388 CG GLU A 245 1.703 5.826 2.528 1.00 0.00 C ATOM 389 CD GLU A 245 1.086 6.930 1.663 1.00 0.00 C ATOM 390 OE1 GLU A 245 -0.078 6.804 1.204 1.00 0.00 O ATOM 391 OE2 GLU A 245 1.737 7.976 1.450 1.00 0.00 O ATOM 0 H GLU A 245 4.474 4.027 1.100 1.00 0.00 H new ATOM 0 HA GLU A 245 2.697 3.398 3.376 1.00 0.00 H new ATOM 0 HB2 GLU A 245 2.009 4.706 0.720 1.00 0.00 H new ATOM 0 HB3 GLU A 245 0.827 4.002 1.806 1.00 0.00 H new ATOM 0 HG2 GLU A 245 1.102 5.690 3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 245 2.698 6.131 2.852 1.00 0.00 H new ATOM 398 N PRO A 246 2.267 1.121 2.172 1.00 0.00 N ATOM 399 CA PRO A 246 2.109 -0.154 1.492 1.00 0.00 C ATOM 400 C PRO A 246 1.010 -0.098 0.417 1.00 0.00 C ATOM 401 O PRO A 246 0.169 0.809 0.425 1.00 0.00 O ATOM 402 CB PRO A 246 1.814 -1.177 2.591 1.00 0.00 C ATOM 403 CG PRO A 246 1.194 -0.347 3.709 1.00 0.00 C ATOM 404 CD PRO A 246 1.821 1.037 3.548 1.00 0.00 C ATOM 0 HA PRO A 246 3.009 -0.430 0.943 1.00 0.00 H new ATOM 0 HB2 PRO A 246 1.131 -1.952 2.243 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.722 -1.679 2.923 1.00 0.00 H new ATOM 0 HG2 PRO A 246 0.109 -0.305 3.617 1.00 0.00 H new ATOM 0 HG3 PRO A 246 1.415 -0.772 4.688 1.00 0.00 H new ATOM 0 HD2 PRO A 246 1.097 1.821 3.771 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.656 1.169 4.237 1.00 0.00 H new ATOM 412 N PRO A 247 1.004 -1.037 -0.542 1.00 0.00 N ATOM 413 CA PRO A 247 -0.052 -1.173 -1.533 1.00 0.00 C ATOM 414 C PRO A 247 -1.384 -1.622 -0.934 1.00 0.00 C ATOM 415 O PRO A 247 -1.500 -1.864 0.272 1.00 0.00 O ATOM 416 CB PRO A 247 0.402 -2.256 -2.504 1.00 0.00 C ATOM 417 CG PRO A 247 1.819 -2.645 -2.099 1.00 0.00 C ATOM 418 CD PRO A 247 1.963 -2.112 -0.684 1.00 0.00 C ATOM 0 HA PRO A 247 -0.214 -0.201 -1.998 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.263 -3.118 -2.460 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.380 -1.889 -3.530 1.00 0.00 H new ATOM 0 HG2 PRO A 247 1.961 -3.725 -2.134 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.559 -2.205 -2.767 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.773 -2.898 0.046 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.977 -1.752 -0.508 1.00 0.00 H new ATOM 426 N VAL A 248 -2.359 -1.822 -1.823 1.00 0.00 N ATOM 427 CA VAL A 248 -3.638 -2.419 -1.551 1.00 0.00 C ATOM 428 C VAL A 248 -3.906 -3.596 -2.490 1.00 0.00 C ATOM 429 O VAL A 248 -3.130 -3.890 -3.408 1.00 0.00 O ATOM 430 CB VAL A 248 -4.706 -1.320 -1.632 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.598 -0.425 -0.399 1.00 0.00 C ATOM 432 CG2 VAL A 248 -4.643 -0.435 -2.885 1.00 0.00 C ATOM 0 H VAL A 248 -2.257 -1.552 -2.801 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.660 -2.843 -0.547 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.659 -1.847 -1.684 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.354 0.358 -0.451 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.755 -1.022 0.499 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.608 0.029 -0.364 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.439 0.309 -2.846 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -3.677 0.069 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -4.768 -1.053 -3.774 1.00 0.00 H new ATOM 442 N ILE A 249 -5.008 -4.282 -2.204 1.00 0.00 N ATOM 443 CA ILE A 249 -5.525 -5.493 -2.802 1.00 0.00 C ATOM 444 C ILE A 249 -7.039 -5.252 -2.933 1.00 0.00 C ATOM 445 O ILE A 249 -7.643 -4.606 -2.066 1.00 0.00 O ATOM 446 CB ILE A 249 -5.147 -6.732 -1.927 1.00 0.00 C ATOM 447 CG1 ILE A 249 -6.091 -6.973 -0.722 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.695 -6.634 -1.404 1.00 0.00 C ATOM 449 CD1 ILE A 249 -5.743 -8.196 0.141 1.00 0.00 C ATOM 0 H ILE A 249 -5.626 -3.958 -1.460 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.101 -5.715 -3.781 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.254 -7.582 -2.601 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -6.081 -6.086 -0.089 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -7.109 -7.088 -1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.466 -7.512 -0.800 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.007 -6.585 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.587 -5.736 -0.795 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -6.460 -8.281 0.958 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -5.783 -9.097 -0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -4.739 -8.079 0.550 1.00 0.00 H new ATOM 461 N GLN A 250 -7.665 -5.758 -3.998 1.00 0.00 N ATOM 462 CA GLN A 250 -9.113 -5.734 -4.171 1.00 0.00 C ATOM 463 C GLN A 250 -9.772 -6.381 -2.955 1.00 0.00 C ATOM 464 O GLN A 250 -9.436 -7.512 -2.600 1.00 0.00 O ATOM 465 CB GLN A 250 -9.525 -6.381 -5.509 1.00 0.00 C ATOM 466 CG GLN A 250 -9.142 -7.860 -5.734 1.00 0.00 C ATOM 467 CD GLN A 250 -10.302 -8.866 -5.650 1.00 0.00 C ATOM 468 OE1 GLN A 250 -11.089 -8.900 -4.588 1.00 0.00 O flip ATOM 469 NE2 GLN A 250 -10.484 -9.690 -6.539 1.00 0.00 N flip ATOM 0 H GLN A 250 -7.171 -6.201 -4.773 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.465 -4.704 -4.228 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -10.607 -6.296 -5.605 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -9.086 -5.794 -6.316 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -8.676 -7.951 -6.715 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -8.389 -8.138 -4.996 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -9.890 -9.685 -7.368 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -11.229 -10.381 -6.449 1.00 0.00 H new ATOM 478 N ASN A 251 -10.686 -5.682 -2.285 1.00 0.00 N ATOM 479 CA ASN A 251 -11.354 -6.216 -1.101 1.00 0.00 C ATOM 480 C ASN A 251 -12.222 -7.409 -1.524 1.00 0.00 C ATOM 481 O ASN A 251 -13.146 -7.216 -2.313 1.00 0.00 O ATOM 482 CB ASN A 251 -12.214 -5.140 -0.434 1.00 0.00 C ATOM 483 CG ASN A 251 -12.846 -5.644 0.864 1.00 0.00 C ATOM 484 OD1 ASN A 251 -13.213 -6.801 1.031 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.001 -4.790 1.849 1.00 0.00 N ATOM 0 H ASN A 251 -10.982 -4.741 -2.544 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.607 -6.541 -0.376 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.601 -4.263 -0.224 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -12.998 -4.823 -1.121 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -13.419 -5.096 2.728 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -12.704 -3.821 1.735 1.00 0.00 H new ATOM 492 N PRO A 252 -11.984 -8.633 -1.027 1.00 0.00 N ATOM 493 CA PRO A 252 -12.680 -9.826 -1.496 1.00 0.00 C ATOM 494 C PRO A 252 -14.159 -9.888 -1.082 1.00 0.00 C ATOM 495 O PRO A 252 -14.863 -10.789 -1.528 1.00 0.00 O ATOM 496 CB PRO A 252 -11.872 -10.996 -0.921 1.00 0.00 C ATOM 497 CG PRO A 252 -11.337 -10.425 0.388 1.00 0.00 C ATOM 498 CD PRO A 252 -11.025 -8.980 0.010 1.00 0.00 C ATOM 0 HA PRO A 252 -12.727 -9.843 -2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -12.495 -11.875 -0.754 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -11.066 -11.299 -1.590 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -12.074 -10.486 1.189 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -10.449 -10.956 0.731 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -11.123 -8.319 0.871 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -10.002 -8.882 -0.353 1.00 0.00 H new ATOM 506 N GLU A 253 -14.651 -8.955 -0.261 1.00 0.00 N ATOM 507 CA GLU A 253 -15.975 -9.012 0.354 1.00 0.00 C ATOM 508 C GLU A 253 -16.712 -7.681 0.235 1.00 0.00 C ATOM 509 O GLU A 253 -17.894 -7.696 -0.089 1.00 0.00 O ATOM 510 CB GLU A 253 -15.784 -9.391 1.821 1.00 0.00 C ATOM 511 CG GLU A 253 -17.104 -9.609 2.576 1.00 0.00 C ATOM 512 CD GLU A 253 -16.880 -9.884 4.060 1.00 0.00 C ATOM 513 OE1 GLU A 253 -15.718 -9.960 4.518 1.00 0.00 O ATOM 514 OE2 GLU A 253 -17.872 -9.907 4.826 1.00 0.00 O ATOM 0 H GLU A 253 -14.125 -8.121 -0.001 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.587 -9.752 -0.161 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -15.188 -10.302 1.878 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -15.215 -8.606 2.319 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -17.735 -8.728 2.463 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -17.642 -10.446 2.130 1.00 0.00 H new