USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=1 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= -0.11 X(o=-0.11,f=-0.41) USER MOD Single : A 231 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 232 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 240 MET CE :methyl 166:sc= -0.114 (180deg=-0.452) USER MOD Single : A 250 GLN : amide:sc= -0.0304 X(o=-0.03,f=0) USER MOD Single : A 251 ASN : amide:sc= 1.61 K(o=1.6,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -13.622 -1.990 4.350 1.00 0.00 N ATOM 31 CA PRO A 222 -13.696 -0.863 3.428 1.00 0.00 C ATOM 32 C PRO A 222 -13.638 -1.279 1.969 1.00 0.00 C ATOM 33 O PRO A 222 -13.414 -2.440 1.641 1.00 0.00 O ATOM 34 CB PRO A 222 -12.490 0.029 3.737 1.00 0.00 C ATOM 35 CG PRO A 222 -11.491 -0.918 4.398 1.00 0.00 C ATOM 36 CD PRO A 222 -12.333 -2.021 5.012 1.00 0.00 C ATOM 0 HA PRO A 222 -14.651 -0.357 3.566 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -12.079 0.473 2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.760 0.851 4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -10.788 -1.320 3.669 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -10.903 -0.402 5.157 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -11.854 -2.991 4.878 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -12.447 -1.867 6.085 1.00 0.00 H new ATOM 44 N GLU A 223 -13.750 -0.281 1.101 1.00 0.00 N ATOM 45 CA GLU A 223 -13.759 -0.436 -0.350 1.00 0.00 C ATOM 46 C GLU A 223 -12.498 -1.158 -0.850 1.00 0.00 C ATOM 47 O GLU A 223 -12.584 -1.982 -1.758 1.00 0.00 O ATOM 48 CB GLU A 223 -13.947 0.933 -1.029 1.00 0.00 C ATOM 49 CG GLU A 223 -15.007 1.815 -0.342 1.00 0.00 C ATOM 50 CD GLU A 223 -15.784 2.721 -1.298 1.00 0.00 C ATOM 51 OE1 GLU A 223 -15.190 3.380 -2.180 1.00 0.00 O ATOM 52 OE2 GLU A 223 -17.030 2.768 -1.174 1.00 0.00 O ATOM 0 H GLU A 223 -13.840 0.691 1.397 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.605 -1.067 -0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -12.994 1.461 -1.035 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.232 0.778 -2.070 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -15.712 1.172 0.185 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -14.517 2.434 0.409 1.00 0.00 H new ATOM 59 N HIS A 224 -11.337 -0.922 -0.220 1.00 0.00 N ATOM 60 CA HIS A 224 -10.053 -1.505 -0.617 1.00 0.00 C ATOM 61 C HIS A 224 -9.286 -1.887 0.640 1.00 0.00 C ATOM 62 O HIS A 224 -9.335 -1.150 1.632 1.00 0.00 O ATOM 63 CB HIS A 224 -9.230 -0.510 -1.455 1.00 0.00 C ATOM 64 CG HIS A 224 -10.044 0.158 -2.531 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.673 1.376 -2.405 1.00 0.00 N ATOM 66 CD2 HIS A 224 -10.425 -0.397 -3.723 1.00 0.00 C ATOM 67 CE1 HIS A 224 -11.463 1.532 -3.478 1.00 0.00 C ATOM 68 NE2 HIS A 224 -11.312 0.503 -4.330 1.00 0.00 N ATOM 0 H HIS A 224 -11.266 -0.310 0.593 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.234 -2.387 -1.232 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -8.810 0.251 -0.798 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.391 -1.034 -1.913 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -10.103 -1.348 -4.121 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -12.128 2.368 -3.636 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -11.757 0.398 -5.242 1.00 0.00 H new ATOM 76 N ILE A 225 -8.562 -3.003 0.606 1.00 0.00 N ATOM 77 CA ILE A 225 -7.797 -3.527 1.737 1.00 0.00 C ATOM 78 C ILE A 225 -6.325 -3.187 1.493 1.00 0.00 C ATOM 79 O ILE A 225 -5.927 -3.142 0.336 1.00 0.00 O ATOM 80 CB ILE A 225 -8.085 -5.038 1.842 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.568 -5.167 2.252 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.136 -5.793 2.790 1.00 0.00 C ATOM 83 CD1 ILE A 225 -9.904 -6.503 2.886 1.00 0.00 C ATOM 0 H ILE A 225 -8.489 -3.583 -0.230 1.00 0.00 H new ATOM 0 HA ILE A 225 -8.076 -3.085 2.694 1.00 0.00 H new ATOM 0 HB ILE A 225 -7.899 -5.518 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.814 -4.369 2.952 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.194 -5.023 1.372 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.405 -6.849 2.808 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.110 -5.686 2.439 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.221 -5.380 3.795 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -10.961 -6.525 3.149 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -9.689 -7.305 2.180 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.303 -6.640 3.785 1.00 0.00 H new ATOM 95 N PRO A 226 -5.505 -2.925 2.520 1.00 0.00 N ATOM 96 CA PRO A 226 -4.081 -2.730 2.330 1.00 0.00 C ATOM 97 C PRO A 226 -3.341 -4.062 2.379 1.00 0.00 C ATOM 98 O PRO A 226 -3.777 -5.019 3.018 1.00 0.00 O ATOM 99 CB PRO A 226 -3.640 -1.845 3.469 1.00 0.00 C ATOM 100 CG PRO A 226 -4.590 -2.256 4.607 1.00 0.00 C ATOM 101 CD PRO A 226 -5.818 -2.890 3.936 1.00 0.00 C ATOM 0 HA PRO A 226 -3.865 -2.284 1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.596 -2.015 3.732 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -3.739 -0.788 3.222 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -4.106 -2.963 5.281 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -4.877 -1.391 5.205 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -6.004 -3.892 4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.717 -2.303 4.126 1.00 0.00 H new ATOM 109 N ASP A 227 -2.169 -4.091 1.767 1.00 0.00 N ATOM 110 CA ASP A 227 -1.445 -5.343 1.515 1.00 0.00 C ATOM 111 C ASP A 227 -0.673 -5.751 2.771 1.00 0.00 C ATOM 112 O ASP A 227 0.201 -4.986 3.194 1.00 0.00 O ATOM 113 CB ASP A 227 -0.488 -5.213 0.326 1.00 0.00 C ATOM 114 CG ASP A 227 0.097 -6.559 -0.135 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.267 -7.485 0.691 1.00 0.00 O ATOM 116 OD2 ASP A 227 0.380 -6.688 -1.350 1.00 0.00 O ATOM 0 H ASP A 227 -1.688 -3.257 1.429 1.00 0.00 H new ATOM 0 HA ASP A 227 -2.175 -6.113 1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.016 -4.750 -0.507 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.329 -4.544 0.597 1.00 0.00 H new ATOM 121 N PRO A 228 -0.986 -6.886 3.420 1.00 0.00 N ATOM 122 CA PRO A 228 -0.306 -7.282 4.644 1.00 0.00 C ATOM 123 C PRO A 228 1.106 -7.823 4.382 1.00 0.00 C ATOM 124 O PRO A 228 1.957 -7.701 5.269 1.00 0.00 O ATOM 125 CB PRO A 228 -1.202 -8.355 5.267 1.00 0.00 C ATOM 126 CG PRO A 228 -1.872 -9.005 4.057 1.00 0.00 C ATOM 127 CD PRO A 228 -2.015 -7.854 3.061 1.00 0.00 C ATOM 0 HA PRO A 228 -0.161 -6.428 5.305 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.623 -9.078 5.842 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.935 -7.921 5.947 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -1.265 -9.814 3.650 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.840 -9.432 4.317 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.882 -8.204 2.037 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -3.008 -7.408 3.119 1.00 0.00 H new ATOM 135 N ASP A 229 1.368 -8.428 3.218 1.00 0.00 N ATOM 136 CA ASP A 229 2.624 -9.129 2.937 1.00 0.00 C ATOM 137 C ASP A 229 3.653 -8.193 2.302 1.00 0.00 C ATOM 138 O ASP A 229 4.855 -8.474 2.330 1.00 0.00 O ATOM 139 CB ASP A 229 2.380 -10.348 2.036 1.00 0.00 C ATOM 140 CG ASP A 229 3.619 -11.250 1.963 1.00 0.00 C ATOM 141 OD1 ASP A 229 4.196 -11.565 3.029 1.00 0.00 O ATOM 142 OD2 ASP A 229 3.963 -11.728 0.854 1.00 0.00 O ATOM 0 H ASP A 229 0.709 -8.445 2.440 1.00 0.00 H new ATOM 0 HA ASP A 229 3.027 -9.477 3.888 1.00 0.00 H new ATOM 0 HB2 ASP A 229 1.534 -10.920 2.417 1.00 0.00 H new ATOM 0 HB3 ASP A 229 2.113 -10.013 1.034 1.00 0.00 H new ATOM 147 N ALA A 230 3.215 -7.049 1.772 1.00 0.00 N ATOM 148 CA ALA A 230 4.102 -5.993 1.308 1.00 0.00 C ATOM 149 C ALA A 230 4.906 -5.405 2.472 1.00 0.00 C ATOM 150 O ALA A 230 4.435 -5.332 3.608 1.00 0.00 O ATOM 151 CB ALA A 230 3.279 -4.897 0.637 1.00 0.00 C ATOM 0 H ALA A 230 2.225 -6.833 1.654 1.00 0.00 H new ATOM 0 HA ALA A 230 4.804 -6.416 0.589 1.00 0.00 H new ATOM 0 HB1 ALA A 230 3.942 -4.105 0.289 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.738 -5.316 -0.211 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.568 -4.486 1.353 1.00 0.00 H new ATOM 157 N LYS A 231 6.105 -4.912 2.169 1.00 0.00 N ATOM 158 CA LYS A 231 7.033 -4.264 3.097 1.00 0.00 C ATOM 159 C LYS A 231 7.748 -3.136 2.359 1.00 0.00 C ATOM 160 O LYS A 231 7.879 -3.226 1.135 1.00 0.00 O ATOM 161 CB LYS A 231 8.032 -5.322 3.597 1.00 0.00 C ATOM 162 CG LYS A 231 8.987 -5.821 2.502 1.00 0.00 C ATOM 163 CD LYS A 231 9.691 -7.121 2.888 1.00 0.00 C ATOM 164 CE LYS A 231 10.730 -7.393 1.797 1.00 0.00 C ATOM 165 NZ LYS A 231 11.337 -8.731 1.902 1.00 0.00 N ATOM 0 H LYS A 231 6.476 -4.955 1.220 1.00 0.00 H new ATOM 0 HA LYS A 231 6.510 -3.841 3.954 1.00 0.00 H new ATOM 0 HB2 LYS A 231 8.617 -4.902 4.415 1.00 0.00 H new ATOM 0 HB3 LYS A 231 7.480 -6.170 4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 231 8.428 -5.975 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 231 9.734 -5.054 2.298 1.00 0.00 H new ATOM 0 HD2 LYS A 231 10.168 -7.029 3.864 1.00 0.00 H new ATOM 0 HD3 LYS A 231 8.978 -7.942 2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 231 10.258 -7.290 0.820 1.00 0.00 H new ATOM 0 HE3 LYS A 231 11.515 -6.638 1.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 12.031 -8.858 1.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 11.813 -8.825 2.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 10.596 -9.456 1.820 1.00 0.00 H new ATOM 179 N LYS A 232 8.211 -2.090 3.048 1.00 0.00 N ATOM 180 CA LYS A 232 8.967 -1.028 2.383 1.00 0.00 C ATOM 181 C LYS A 232 10.159 -1.548 1.558 1.00 0.00 C ATOM 182 O LYS A 232 10.712 -2.606 1.882 1.00 0.00 O ATOM 183 CB LYS A 232 9.362 0.070 3.380 1.00 0.00 C ATOM 184 CG LYS A 232 10.399 -0.352 4.422 1.00 0.00 C ATOM 185 CD LYS A 232 10.904 0.845 5.246 1.00 0.00 C ATOM 186 CE LYS A 232 9.798 1.768 5.780 1.00 0.00 C ATOM 187 NZ LYS A 232 8.865 1.109 6.712 1.00 0.00 N ATOM 0 H LYS A 232 8.078 -1.957 4.051 1.00 0.00 H new ATOM 0 HA LYS A 232 8.301 -0.578 1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.752 0.922 2.824 1.00 0.00 H new ATOM 0 HB3 LYS A 232 8.465 0.411 3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 232 9.961 -1.094 5.090 1.00 0.00 H new ATOM 0 HG3 LYS A 232 11.242 -0.830 3.923 1.00 0.00 H new ATOM 0 HD2 LYS A 232 11.484 0.470 6.089 1.00 0.00 H new ATOM 0 HD3 LYS A 232 11.583 1.433 4.629 1.00 0.00 H new ATOM 0 HE2 LYS A 232 10.260 2.617 6.284 1.00 0.00 H new ATOM 0 HE3 LYS A 232 9.233 2.166 4.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 8.149 1.794 7.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 8.396 0.315 6.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 9.391 0.752 7.535 1.00 0.00 H new ATOM 201 N PRO A 233 10.584 -0.813 0.512 1.00 0.00 N ATOM 202 CA PRO A 233 11.795 -1.134 -0.220 1.00 0.00 C ATOM 203 C PRO A 233 13.007 -1.043 0.695 1.00 0.00 C ATOM 204 O PRO A 233 13.002 -0.399 1.752 1.00 0.00 O ATOM 205 CB PRO A 233 11.907 -0.109 -1.362 1.00 0.00 C ATOM 206 CG PRO A 233 10.601 0.682 -1.338 1.00 0.00 C ATOM 207 CD PRO A 233 10.027 0.448 0.055 1.00 0.00 C ATOM 0 HA PRO A 233 11.758 -2.151 -0.610 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.765 0.547 -1.216 1.00 0.00 H new ATOM 0 HB3 PRO A 233 12.046 -0.606 -2.322 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.778 1.742 -1.520 1.00 0.00 H new ATOM 0 HG3 PRO A 233 9.915 0.336 -2.111 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.297 1.261 0.729 1.00 0.00 H new ATOM 0 HD3 PRO A 233 8.938 0.406 0.026 1.00 0.00 H new ATOM 215 N GLU A 234 14.092 -1.649 0.230 1.00 0.00 N ATOM 216 CA GLU A 234 15.394 -1.435 0.819 1.00 0.00 C ATOM 217 C GLU A 234 16.035 -0.170 0.246 1.00 0.00 C ATOM 218 O GLU A 234 16.677 0.576 0.977 1.00 0.00 O ATOM 219 CB GLU A 234 16.208 -2.707 0.587 1.00 0.00 C ATOM 220 CG GLU A 234 17.095 -2.961 1.804 1.00 0.00 C ATOM 221 CD GLU A 234 17.826 -4.299 1.791 1.00 0.00 C ATOM 222 OE1 GLU A 234 17.636 -5.107 0.855 1.00 0.00 O ATOM 223 OE2 GLU A 234 18.546 -4.600 2.774 1.00 0.00 O ATOM 0 H GLU A 234 14.088 -2.296 -0.559 1.00 0.00 H new ATOM 0 HA GLU A 234 15.336 -1.258 1.893 1.00 0.00 H new ATOM 0 HB2 GLU A 234 15.543 -3.555 0.423 1.00 0.00 H new ATOM 0 HB3 GLU A 234 16.820 -2.604 -0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 234 17.832 -2.161 1.873 1.00 0.00 H new ATOM 0 HG3 GLU A 234 16.480 -2.907 2.702 1.00 0.00 H new ATOM 230 N ASP A 235 15.779 0.102 -1.038 1.00 0.00 N ATOM 231 CA ASP A 235 16.360 1.216 -1.802 1.00 0.00 C ATOM 232 C ASP A 235 15.689 2.560 -1.499 1.00 0.00 C ATOM 233 O ASP A 235 15.996 3.563 -2.137 1.00 0.00 O ATOM 234 CB ASP A 235 16.271 0.916 -3.310 1.00 0.00 C ATOM 235 CG ASP A 235 17.627 0.737 -3.979 1.00 0.00 C ATOM 236 OD1 ASP A 235 18.541 1.540 -3.702 1.00 0.00 O ATOM 237 OD2 ASP A 235 17.753 -0.225 -4.774 1.00 0.00 O ATOM 0 H ASP A 235 15.140 -0.466 -1.595 1.00 0.00 H new ATOM 0 HA ASP A 235 17.402 1.304 -1.496 1.00 0.00 H new ATOM 0 HB2 ASP A 235 15.681 0.012 -3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 235 15.737 1.729 -3.802 1.00 0.00 H new ATOM 242 N TRP A 236 14.726 2.566 -0.574 1.00 0.00 N ATOM 243 CA TRP A 236 13.850 3.682 -0.267 1.00 0.00 C ATOM 244 C TRP A 236 14.643 4.884 0.246 1.00 0.00 C ATOM 245 O TRP A 236 15.664 4.737 0.923 1.00 0.00 O ATOM 246 CB TRP A 236 12.819 3.223 0.772 1.00 0.00 C ATOM 247 CG TRP A 236 11.712 4.199 1.014 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.474 4.852 2.173 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.729 4.700 0.063 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.418 5.728 2.002 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.886 5.628 0.737 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.493 4.493 -1.311 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.805 6.253 0.105 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.456 5.181 -1.972 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.597 6.040 -1.265 1.00 0.00 C ATOM 0 H TRP A 236 14.533 1.749 0.005 1.00 0.00 H new ATOM 0 HA TRP A 236 13.340 4.001 -1.176 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.388 2.277 0.445 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.331 3.032 1.715 1.00 0.00 H new ATOM 0 HD1 TRP A 236 12.024 4.711 3.092 1.00 0.00 H new ATOM 0 HE1 TRP A 236 10.077 6.366 2.721 1.00 0.00 H new ATOM 0 HE3 TRP A 236 11.112 3.801 -1.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.139 6.892 0.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.320 5.047 -3.035 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.782 6.533 -1.774 1.00 0.00 H new ATOM 266 N ASP A 237 14.129 6.079 -0.034 1.00 0.00 N ATOM 267 CA ASP A 237 14.856 7.329 0.095 1.00 0.00 C ATOM 268 C ASP A 237 14.106 8.205 1.101 1.00 0.00 C ATOM 269 O ASP A 237 13.427 9.141 0.695 1.00 0.00 O ATOM 270 CB ASP A 237 14.966 8.028 -1.281 1.00 0.00 C ATOM 271 CG ASP A 237 15.680 7.262 -2.394 1.00 0.00 C ATOM 272 OD1 ASP A 237 16.932 7.164 -2.381 1.00 0.00 O ATOM 273 OD2 ASP A 237 15.016 6.918 -3.393 1.00 0.00 O ATOM 0 H ASP A 237 13.172 6.203 -0.364 1.00 0.00 H new ATOM 0 HA ASP A 237 15.871 7.149 0.449 1.00 0.00 H new ATOM 0 HB2 ASP A 237 13.958 8.262 -1.624 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.482 8.977 -1.138 1.00 0.00 H new ATOM 278 N GLU A 238 14.162 7.927 2.411 1.00 0.00 N ATOM 279 CA GLU A 238 13.385 8.717 3.384 1.00 0.00 C ATOM 280 C GLU A 238 13.854 10.183 3.492 1.00 0.00 C ATOM 281 O GLU A 238 13.164 10.997 4.102 1.00 0.00 O ATOM 282 CB GLU A 238 13.355 8.079 4.789 1.00 0.00 C ATOM 283 CG GLU A 238 12.461 6.835 4.914 1.00 0.00 C ATOM 284 CD GLU A 238 11.788 6.707 6.293 1.00 0.00 C ATOM 285 OE1 GLU A 238 12.349 7.155 7.321 1.00 0.00 O ATOM 286 OE2 GLU A 238 10.650 6.189 6.360 1.00 0.00 O ATOM 0 H GLU A 238 14.723 7.179 2.818 1.00 0.00 H new ATOM 0 HA GLU A 238 12.371 8.716 2.984 1.00 0.00 H new ATOM 0 HB2 GLU A 238 14.372 7.808 5.071 1.00 0.00 H new ATOM 0 HB3 GLU A 238 13.015 8.827 5.505 1.00 0.00 H new ATOM 0 HG2 GLU A 238 11.691 6.870 4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 238 13.061 5.944 4.726 1.00 0.00 H new ATOM 293 N GLU A 239 15.015 10.563 2.945 1.00 0.00 N ATOM 294 CA GLU A 239 15.486 11.943 2.899 1.00 0.00 C ATOM 295 C GLU A 239 14.921 12.663 1.652 1.00 0.00 C ATOM 296 O GLU A 239 14.997 13.892 1.560 1.00 0.00 O ATOM 297 CB GLU A 239 17.028 11.889 2.922 1.00 0.00 C ATOM 298 CG GLU A 239 17.689 12.405 4.209 1.00 0.00 C ATOM 299 CD GLU A 239 17.840 13.919 4.313 1.00 0.00 C ATOM 300 OE1 GLU A 239 16.939 14.583 4.882 1.00 0.00 O ATOM 301 OE2 GLU A 239 18.925 14.448 3.994 1.00 0.00 O ATOM 0 H GLU A 239 15.663 9.903 2.515 1.00 0.00 H new ATOM 0 HA GLU A 239 15.136 12.523 3.753 1.00 0.00 H new ATOM 0 HB2 GLU A 239 17.340 10.857 2.763 1.00 0.00 H new ATOM 0 HB3 GLU A 239 17.407 12.470 2.081 1.00 0.00 H new ATOM 0 HG2 GLU A 239 17.104 12.057 5.061 1.00 0.00 H new ATOM 0 HG3 GLU A 239 18.677 11.953 4.295 1.00 0.00 H new ATOM 308 N MET A 240 14.307 11.922 0.720 1.00 0.00 N ATOM 309 CA MET A 240 13.688 12.407 -0.511 1.00 0.00 C ATOM 310 C MET A 240 12.170 12.275 -0.390 1.00 0.00 C ATOM 311 O MET A 240 11.455 13.278 -0.399 1.00 0.00 O ATOM 312 CB MET A 240 14.198 11.602 -1.724 1.00 0.00 C ATOM 313 CG MET A 240 15.680 11.815 -2.066 1.00 0.00 C ATOM 314 SD MET A 240 16.029 12.971 -3.421 1.00 0.00 S ATOM 315 CE MET A 240 15.460 14.532 -2.709 1.00 0.00 C ATOM 0 H MET A 240 14.227 10.910 0.815 1.00 0.00 H new ATOM 0 HA MET A 240 13.954 13.453 -0.662 1.00 0.00 H new ATOM 0 HB2 MET A 240 14.033 10.542 -1.533 1.00 0.00 H new ATOM 0 HB3 MET A 240 13.598 11.866 -2.595 1.00 0.00 H new ATOM 0 HG2 MET A 240 16.191 12.171 -1.171 1.00 0.00 H new ATOM 0 HG3 MET A 240 16.116 10.849 -2.319 1.00 0.00 H new ATOM 0 HE1 MET A 240 15.830 15.362 -3.310 1.00 0.00 H new ATOM 0 HE2 MET A 240 14.370 14.551 -2.697 1.00 0.00 H new ATOM 0 HE3 MET A 240 15.836 14.626 -1.690 1.00 0.00 H new ATOM 325 N ASP A 241 11.677 11.037 -0.299 1.00 0.00 N ATOM 326 CA ASP A 241 10.279 10.697 -0.505 1.00 0.00 C ATOM 327 C ASP A 241 9.485 10.854 0.787 1.00 0.00 C ATOM 328 O ASP A 241 8.485 11.571 0.801 1.00 0.00 O ATOM 329 CB ASP A 241 10.120 9.277 -1.080 1.00 0.00 C ATOM 330 CG ASP A 241 9.173 9.273 -2.278 1.00 0.00 C ATOM 331 OD1 ASP A 241 8.137 9.974 -2.241 1.00 0.00 O ATOM 332 OD2 ASP A 241 9.541 8.668 -3.314 1.00 0.00 O ATOM 0 H ASP A 241 12.258 10.229 -0.075 1.00 0.00 H new ATOM 0 HA ASP A 241 9.876 11.395 -1.239 1.00 0.00 H new ATOM 0 HB2 ASP A 241 11.094 8.892 -1.381 1.00 0.00 H new ATOM 0 HB3 ASP A 241 9.738 8.609 -0.308 1.00 0.00 H new ATOM 337 N GLY A 242 9.937 10.247 1.888 1.00 0.00 N ATOM 338 CA GLY A 242 9.297 10.336 3.202 1.00 0.00 C ATOM 339 C GLY A 242 8.815 8.970 3.683 1.00 0.00 C ATOM 340 O GLY A 242 9.426 7.955 3.344 1.00 0.00 O ATOM 0 H GLY A 242 10.776 9.668 1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 242 10.002 10.749 3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 242 8.453 11.024 3.151 1.00 0.00 H new ATOM 344 N GLU A 243 7.766 8.924 4.514 1.00 0.00 N ATOM 345 CA GLU A 243 7.116 7.679 4.899 1.00 0.00 C ATOM 346 C GLU A 243 6.575 6.984 3.651 1.00 0.00 C ATOM 347 O GLU A 243 5.757 7.559 2.924 1.00 0.00 O ATOM 348 CB GLU A 243 5.955 7.946 5.880 1.00 0.00 C ATOM 349 CG GLU A 243 6.225 7.302 7.239 1.00 0.00 C ATOM 350 CD GLU A 243 4.954 7.228 8.100 1.00 0.00 C ATOM 351 OE1 GLU A 243 4.220 6.219 7.984 1.00 0.00 O ATOM 352 OE2 GLU A 243 4.720 8.133 8.940 1.00 0.00 O ATOM 0 H GLU A 243 7.349 9.754 4.935 1.00 0.00 H new ATOM 0 HA GLU A 243 7.849 7.043 5.394 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.819 9.020 6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 243 5.027 7.553 5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 243 6.623 6.298 7.092 1.00 0.00 H new ATOM 0 HG3 GLU A 243 6.988 7.874 7.767 1.00 0.00 H new ATOM 359 N TRP A 244 7.012 5.749 3.424 1.00 0.00 N ATOM 360 CA TRP A 244 6.414 4.825 2.473 1.00 0.00 C ATOM 361 C TRP A 244 4.994 4.459 2.929 1.00 0.00 C ATOM 362 O TRP A 244 4.621 4.692 4.083 1.00 0.00 O ATOM 363 CB TRP A 244 7.318 3.588 2.395 1.00 0.00 C ATOM 364 CG TRP A 244 6.902 2.506 1.452 1.00 0.00 C ATOM 365 CD1 TRP A 244 7.041 2.522 0.107 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.300 1.222 1.781 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.574 1.329 -0.413 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.122 0.483 0.579 1.00 0.00 C ATOM 369 CE3 TRP A 244 5.948 0.582 2.986 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.613 -0.824 0.584 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.477 -0.744 3.003 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.269 -1.435 1.800 1.00 0.00 C ATOM 0 H TRP A 244 7.816 5.354 3.912 1.00 0.00 H new ATOM 0 HA TRP A 244 6.331 5.275 1.484 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.319 3.916 2.115 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.392 3.158 3.394 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.452 3.338 -0.470 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.565 1.102 -1.407 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.042 1.121 3.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.486 -1.359 -0.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.275 -1.231 3.945 1.00 0.00 H new ATOM 0 HH2 TRP A 244 4.847 -2.429 1.809 1.00 0.00 H new ATOM 383 N GLU A 245 4.214 3.827 2.052 1.00 0.00 N ATOM 384 CA GLU A 245 2.929 3.230 2.383 1.00 0.00 C ATOM 385 C GLU A 245 2.827 1.883 1.646 1.00 0.00 C ATOM 386 O GLU A 245 3.346 1.750 0.531 1.00 0.00 O ATOM 387 CB GLU A 245 1.791 4.206 2.017 1.00 0.00 C ATOM 388 CG GLU A 245 1.477 4.229 0.513 1.00 0.00 C ATOM 389 CD GLU A 245 0.911 5.561 0.040 1.00 0.00 C ATOM 390 OE1 GLU A 245 -0.308 5.789 0.196 1.00 0.00 O ATOM 391 OE2 GLU A 245 1.693 6.357 -0.533 1.00 0.00 O ATOM 0 H GLU A 245 4.468 3.716 1.070 1.00 0.00 H new ATOM 0 HA GLU A 245 2.839 3.040 3.453 1.00 0.00 H new ATOM 0 HB2 GLU A 245 0.891 3.928 2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 245 2.064 5.210 2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 245 2.387 4.009 -0.045 1.00 0.00 H new ATOM 0 HG3 GLU A 245 0.764 3.437 0.285 1.00 0.00 H new ATOM 398 N PRO A 246 2.152 0.869 2.206 1.00 0.00 N ATOM 399 CA PRO A 246 1.925 -0.369 1.482 1.00 0.00 C ATOM 400 C PRO A 246 0.977 -0.147 0.291 1.00 0.00 C ATOM 401 O PRO A 246 0.335 0.904 0.188 1.00 0.00 O ATOM 402 CB PRO A 246 1.385 -1.365 2.510 1.00 0.00 C ATOM 403 CG PRO A 246 0.805 -0.494 3.626 1.00 0.00 C ATOM 404 CD PRO A 246 1.510 0.858 3.506 1.00 0.00 C ATOM 0 HA PRO A 246 2.840 -0.758 1.036 1.00 0.00 H new ATOM 0 HB2 PRO A 246 0.622 -2.010 2.074 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.176 -2.015 2.885 1.00 0.00 H new ATOM 0 HG2 PRO A 246 -0.274 -0.384 3.516 1.00 0.00 H new ATOM 0 HG3 PRO A 246 0.982 -0.942 4.604 1.00 0.00 H new ATOM 0 HD2 PRO A 246 0.797 1.677 3.594 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.243 0.986 4.303 1.00 0.00 H new ATOM 412 N PRO A 247 0.893 -1.116 -0.632 1.00 0.00 N ATOM 413 CA PRO A 247 -0.158 -1.171 -1.634 1.00 0.00 C ATOM 414 C PRO A 247 -1.543 -1.271 -1.006 1.00 0.00 C ATOM 415 O PRO A 247 -1.696 -1.425 0.211 1.00 0.00 O ATOM 416 CB PRO A 247 0.059 -2.452 -2.437 1.00 0.00 C ATOM 417 CG PRO A 247 1.451 -2.938 -2.053 1.00 0.00 C ATOM 418 CD PRO A 247 1.739 -2.287 -0.706 1.00 0.00 C ATOM 0 HA PRO A 247 -0.113 -0.264 -2.237 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.698 -3.199 -2.198 1.00 0.00 H new ATOM 0 HB3 PRO A 247 -0.009 -2.261 -3.508 1.00 0.00 H new ATOM 0 HG2 PRO A 247 1.483 -4.025 -1.981 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.191 -2.646 -2.799 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.524 -2.974 0.112 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.791 -2.013 -0.624 1.00 0.00 H new ATOM 426 N VAL A 248 -2.541 -1.355 -1.881 1.00 0.00 N ATOM 427 CA VAL A 248 -3.802 -1.955 -1.590 1.00 0.00 C ATOM 428 C VAL A 248 -4.037 -3.115 -2.539 1.00 0.00 C ATOM 429 O VAL A 248 -3.318 -3.300 -3.520 1.00 0.00 O ATOM 430 CB VAL A 248 -4.888 -0.889 -1.663 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.749 0.024 -0.446 1.00 0.00 C ATOM 432 CG2 VAL A 248 -4.912 -0.042 -2.943 1.00 0.00 C ATOM 0 H VAL A 248 -2.475 -0.993 -2.832 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.821 -2.364 -0.580 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.835 -1.429 -1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.519 0.795 -0.480 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.864 -0.564 0.465 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.765 0.493 -0.453 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.724 0.683 -2.885 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -3.963 0.484 -3.049 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.066 -0.690 -3.806 1.00 0.00 H new ATOM 442 N ILE A 249 -5.034 -3.908 -2.183 1.00 0.00 N ATOM 443 CA ILE A 249 -5.391 -5.186 -2.743 1.00 0.00 C ATOM 444 C ILE A 249 -6.917 -5.131 -2.809 1.00 0.00 C ATOM 445 O ILE A 249 -7.569 -4.627 -1.882 1.00 0.00 O ATOM 446 CB ILE A 249 -4.788 -6.326 -1.871 1.00 0.00 C ATOM 447 CG1 ILE A 249 -5.438 -6.532 -0.481 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.292 -6.064 -1.612 1.00 0.00 C ATOM 449 CD1 ILE A 249 -6.418 -7.705 -0.459 1.00 0.00 C ATOM 0 H ILE A 249 -5.666 -3.643 -1.427 1.00 0.00 H new ATOM 0 HA ILE A 249 -4.993 -5.395 -3.736 1.00 0.00 H new ATOM 0 HB ILE A 249 -4.979 -7.223 -2.461 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -4.657 -6.702 0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -5.961 -5.621 -0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -2.882 -6.868 -1.001 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -2.760 -6.023 -2.562 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.174 -5.115 -1.089 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -6.844 -7.804 0.539 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -7.217 -7.525 -1.179 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -5.893 -8.623 -0.722 1.00 0.00 H new ATOM 461 N GLN A 250 -7.493 -5.558 -3.932 1.00 0.00 N ATOM 462 CA GLN A 250 -8.934 -5.530 -4.111 1.00 0.00 C ATOM 463 C GLN A 250 -9.583 -6.300 -2.967 1.00 0.00 C ATOM 464 O GLN A 250 -9.202 -7.435 -2.683 1.00 0.00 O ATOM 465 CB GLN A 250 -9.328 -6.050 -5.497 1.00 0.00 C ATOM 466 CG GLN A 250 -9.057 -7.539 -5.801 1.00 0.00 C ATOM 467 CD GLN A 250 -10.343 -8.327 -6.061 1.00 0.00 C ATOM 468 OE1 GLN A 250 -10.505 -8.964 -7.094 1.00 0.00 O ATOM 469 NE2 GLN A 250 -11.310 -8.330 -5.160 1.00 0.00 N ATOM 0 H GLN A 250 -6.977 -5.928 -4.731 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.301 -4.504 -4.074 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -10.394 -5.867 -5.635 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -8.803 -5.453 -6.242 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -8.405 -7.616 -6.671 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -8.524 -7.987 -4.962 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -11.199 -7.807 -4.291 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -12.167 -8.855 -5.333 1.00 0.00 H new ATOM 478 N ASN A 251 -10.536 -5.677 -2.276 1.00 0.00 N ATOM 479 CA ASN A 251 -11.217 -6.323 -1.166 1.00 0.00 C ATOM 480 C ASN A 251 -11.908 -7.570 -1.728 1.00 0.00 C ATOM 481 O ASN A 251 -12.675 -7.431 -2.682 1.00 0.00 O ATOM 482 CB ASN A 251 -12.231 -5.369 -0.531 1.00 0.00 C ATOM 483 CG ASN A 251 -12.876 -5.963 0.716 1.00 0.00 C ATOM 484 OD1 ASN A 251 -13.117 -7.158 0.852 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.199 -5.143 1.693 1.00 0.00 N ATOM 0 H ASN A 251 -10.851 -4.726 -2.469 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.511 -6.601 -0.383 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.735 -4.434 -0.271 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -13.006 -5.127 -1.259 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -13.639 -5.506 2.539 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -13.009 -4.145 1.605 1.00 0.00 H new ATOM 492 N PRO A 252 -11.639 -8.778 -1.216 1.00 0.00 N ATOM 493 CA PRO A 252 -12.196 -9.989 -1.799 1.00 0.00 C ATOM 494 C PRO A 252 -13.714 -10.102 -1.609 1.00 0.00 C ATOM 495 O PRO A 252 -14.337 -10.894 -2.316 1.00 0.00 O ATOM 496 CB PRO A 252 -11.441 -11.147 -1.144 1.00 0.00 C ATOM 497 CG PRO A 252 -10.923 -10.559 0.165 1.00 0.00 C ATOM 498 CD PRO A 252 -10.713 -9.084 -0.140 1.00 0.00 C ATOM 0 HA PRO A 252 -12.067 -9.991 -2.881 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -12.096 -12.000 -0.966 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -10.624 -11.498 -1.775 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -11.639 -10.699 0.975 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -9.994 -11.037 0.475 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.913 -8.469 0.737 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -9.684 -8.887 -0.439 1.00 0.00 H new ATOM 506 N GLU A 253 -14.313 -9.333 -0.687 1.00 0.00 N ATOM 507 CA GLU A 253 -15.721 -9.410 -0.316 1.00 0.00 C ATOM 508 C GLU A 253 -16.255 -8.078 0.272 1.00 0.00 C ATOM 509 O GLU A 253 -16.845 -8.073 1.357 1.00 0.00 O ATOM 510 CB GLU A 253 -15.910 -10.637 0.595 1.00 0.00 C ATOM 511 CG GLU A 253 -15.192 -10.521 1.949 1.00 0.00 C ATOM 512 CD GLU A 253 -13.948 -11.389 2.186 1.00 0.00 C ATOM 513 OE1 GLU A 253 -13.654 -12.323 1.410 1.00 0.00 O ATOM 514 OE2 GLU A 253 -13.259 -11.144 3.208 1.00 0.00 O ATOM 0 H GLU A 253 -13.807 -8.618 -0.165 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.338 -9.552 -1.203 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -16.975 -10.787 0.771 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -15.545 -11.523 0.076 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -14.902 -9.479 2.084 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -15.915 -10.754 2.731 1.00 0.00 H new