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= -0.155 X(o=-0.16,f=-0.0075) 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 179:sc= 0 (180deg=-0.000763) USER MOD Single : A 250 GLN : amide:sc= -0.321 X(o=-0.32,f=-0.042) USER MOD Single : A 251 ASN : amide:sc= 0.708 K(o=0.71,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -14.361 -2.274 4.786 1.00 0.00 N ATOM 31 CA PRO A 222 -13.958 -1.104 4.025 1.00 0.00 C ATOM 32 C PRO A 222 -14.367 -1.271 2.562 1.00 0.00 C ATOM 33 O PRO A 222 -14.748 -2.360 2.123 1.00 0.00 O ATOM 34 CB PRO A 222 -12.429 -1.011 4.134 1.00 0.00 C ATOM 35 CG PRO A 222 -11.973 -2.267 4.874 1.00 0.00 C ATOM 36 CD PRO A 222 -13.222 -3.091 5.162 1.00 0.00 C ATOM 0 HA PRO A 222 -14.434 -0.201 4.408 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -11.972 -0.955 3.146 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.132 -0.112 4.674 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -11.266 -2.836 4.270 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.462 -2.005 5.800 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -13.210 -4.022 4.595 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -13.272 -3.361 6.217 1.00 0.00 H new ATOM 44 N GLU A 223 -14.117 -0.231 1.778 1.00 0.00 N ATOM 45 CA GLU A 223 -13.913 -0.286 0.345 1.00 0.00 C ATOM 46 C GLU A 223 -12.759 -1.240 -0.012 1.00 0.00 C ATOM 47 O GLU A 223 -13.009 -2.330 -0.524 1.00 0.00 O ATOM 48 CB GLU A 223 -13.745 1.132 -0.229 1.00 0.00 C ATOM 49 CG GLU A 223 -12.958 2.110 0.646 1.00 0.00 C ATOM 50 CD GLU A 223 -13.875 2.831 1.631 1.00 0.00 C ATOM 51 OE1 GLU A 223 -14.604 3.757 1.204 1.00 0.00 O ATOM 52 OE2 GLU A 223 -13.889 2.435 2.818 1.00 0.00 O ATOM 0 H GLU A 223 -14.049 0.718 2.146 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.800 -0.705 -0.130 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -13.248 1.057 -1.196 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.735 1.551 -0.411 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -12.184 1.571 1.193 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -12.452 2.840 0.015 1.00 0.00 H new ATOM 59 N HIS A 224 -11.505 -0.927 0.329 1.00 0.00 N ATOM 60 CA HIS A 224 -10.331 -1.668 -0.136 1.00 0.00 C ATOM 61 C HIS A 224 -9.560 -2.259 1.044 1.00 0.00 C ATOM 62 O HIS A 224 -9.654 -1.771 2.175 1.00 0.00 O ATOM 63 CB HIS A 224 -9.438 -0.770 -1.008 1.00 0.00 C ATOM 64 CG HIS A 224 -10.203 -0.060 -2.099 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.565 1.271 -2.105 1.00 0.00 N ATOM 66 CD2 HIS A 224 -10.780 -0.655 -3.188 1.00 0.00 C ATOM 67 CE1 HIS A 224 -11.374 1.459 -3.163 1.00 0.00 C ATOM 68 NE2 HIS A 224 -11.494 0.327 -3.878 1.00 0.00 N ATOM 0 H HIS A 224 -11.275 -0.144 0.942 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.666 -2.501 -0.754 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -8.947 -0.030 -0.375 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.652 -1.376 -1.458 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -10.698 -1.696 -3.464 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -11.861 2.392 -3.405 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -12.006 0.209 -4.752 1.00 0.00 H new ATOM 76 N ILE A 225 -8.786 -3.311 0.777 1.00 0.00 N ATOM 77 CA ILE A 225 -7.931 -3.968 1.758 1.00 0.00 C ATOM 78 C ILE A 225 -6.491 -3.516 1.457 1.00 0.00 C ATOM 79 O ILE A 225 -6.153 -3.362 0.284 1.00 0.00 O ATOM 80 CB ILE A 225 -8.182 -5.491 1.711 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.587 -5.753 2.303 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.109 -6.305 2.451 1.00 0.00 C ATOM 83 CD1 ILE A 225 -9.797 -7.176 2.816 1.00 0.00 C ATOM 0 H ILE A 225 -8.737 -3.737 -0.148 1.00 0.00 H new ATOM 0 HA ILE A 225 -8.145 -3.690 2.790 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.127 -5.824 0.674 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.759 -5.055 3.122 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.336 -5.540 1.540 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.344 -7.367 2.380 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.135 -6.118 1.999 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.086 -6.008 3.499 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -10.807 -7.274 3.214 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -9.660 -7.882 1.997 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.074 -7.389 3.604 1.00 0.00 H new ATOM 95 N PRO A 226 -5.653 -3.252 2.471 1.00 0.00 N ATOM 96 CA PRO A 226 -4.264 -2.870 2.279 1.00 0.00 C ATOM 97 C PRO A 226 -3.399 -4.102 2.021 1.00 0.00 C ATOM 98 O PRO A 226 -3.862 -5.238 2.117 1.00 0.00 O ATOM 99 CB PRO A 226 -3.890 -2.160 3.572 1.00 0.00 C ATOM 100 CG PRO A 226 -4.749 -2.827 4.640 1.00 0.00 C ATOM 101 CD PRO A 226 -5.930 -3.423 3.886 1.00 0.00 C ATOM 0 HA PRO A 226 -4.111 -2.227 1.412 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.828 -2.270 3.792 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -4.094 -1.091 3.510 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -4.190 -3.598 5.170 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -5.082 -2.105 5.386 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -6.053 -4.478 4.131 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.858 -2.922 4.162 1.00 0.00 H new ATOM 109 N ASP A 227 -2.125 -3.897 1.710 1.00 0.00 N ATOM 110 CA ASP A 227 -1.233 -4.983 1.320 1.00 0.00 C ATOM 111 C ASP A 227 -0.172 -5.189 2.407 1.00 0.00 C ATOM 112 O ASP A 227 0.656 -4.297 2.620 1.00 0.00 O ATOM 113 CB ASP A 227 -0.627 -4.710 -0.054 1.00 0.00 C ATOM 114 CG ASP A 227 -0.017 -5.989 -0.623 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.659 -6.717 0.131 1.00 0.00 O ATOM 116 OD2 ASP A 227 -0.259 -6.256 -1.821 1.00 0.00 O ATOM 0 H ASP A 227 -1.682 -2.978 1.721 1.00 0.00 H new ATOM 0 HA ASP A 227 -1.795 -5.912 1.230 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.394 -4.332 -0.730 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.137 -3.937 0.024 1.00 0.00 H new ATOM 121 N PRO A 228 -0.235 -6.270 3.204 1.00 0.00 N ATOM 122 CA PRO A 228 0.749 -6.569 4.241 1.00 0.00 C ATOM 123 C PRO A 228 1.949 -7.350 3.711 1.00 0.00 C ATOM 124 O PRO A 228 2.957 -7.479 4.412 1.00 0.00 O ATOM 125 CB PRO A 228 -0.002 -7.447 5.239 1.00 0.00 C ATOM 126 CG PRO A 228 -0.941 -8.245 4.340 1.00 0.00 C ATOM 127 CD PRO A 228 -1.298 -7.261 3.224 1.00 0.00 C ATOM 0 HA PRO A 228 1.146 -5.646 4.663 1.00 0.00 H new ATOM 0 HB2 PRO A 228 0.674 -8.096 5.797 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -0.549 -6.852 5.970 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.456 -9.138 3.946 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -1.828 -8.576 4.881 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.373 -7.771 2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.264 -6.792 3.412 1.00 0.00 H new ATOM 135 N ASP A 229 1.822 -7.952 2.533 1.00 0.00 N ATOM 136 CA ASP A 229 2.844 -8.831 1.972 1.00 0.00 C ATOM 137 C ASP A 229 3.877 -8.022 1.192 1.00 0.00 C ATOM 138 O ASP A 229 5.082 -8.297 1.237 1.00 0.00 O ATOM 139 CB ASP A 229 2.201 -9.900 1.090 1.00 0.00 C ATOM 140 CG ASP A 229 3.172 -11.063 0.950 1.00 0.00 C ATOM 141 OD1 ASP A 229 3.438 -11.708 1.990 1.00 0.00 O ATOM 142 OD2 ASP A 229 3.624 -11.344 -0.186 1.00 0.00 O ATOM 0 H ASP A 229 1.002 -7.843 1.936 1.00 0.00 H new ATOM 0 HA ASP A 229 3.360 -9.333 2.790 1.00 0.00 H new ATOM 0 HB2 ASP A 229 1.264 -10.241 1.531 1.00 0.00 H new ATOM 0 HB3 ASP A 229 1.961 -9.488 0.110 1.00 0.00 H new ATOM 147 N ALA A 230 3.418 -6.935 0.572 1.00 0.00 N ATOM 148 CA ALA A 230 4.247 -5.814 0.194 1.00 0.00 C ATOM 149 C ALA A 230 4.995 -5.314 1.431 1.00 0.00 C ATOM 150 O ALA A 230 4.427 -5.204 2.518 1.00 0.00 O ATOM 151 CB ALA A 230 3.364 -4.705 -0.383 1.00 0.00 C ATOM 0 H ALA A 230 2.437 -6.817 0.318 1.00 0.00 H new ATOM 0 HA ALA A 230 4.970 -6.115 -0.564 1.00 0.00 H new ATOM 0 HB1 ALA A 230 3.986 -3.857 -0.670 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.835 -5.080 -1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.641 -4.387 0.369 1.00 0.00 H new ATOM 157 N LYS A 231 6.264 -4.963 1.265 1.00 0.00 N ATOM 158 CA LYS A 231 7.148 -4.452 2.292 1.00 0.00 C ATOM 159 C LYS A 231 7.929 -3.308 1.656 1.00 0.00 C ATOM 160 O LYS A 231 8.160 -3.349 0.444 1.00 0.00 O ATOM 161 CB LYS A 231 8.057 -5.619 2.704 1.00 0.00 C ATOM 162 CG LYS A 231 8.528 -5.570 4.148 1.00 0.00 C ATOM 163 CD LYS A 231 9.665 -4.566 4.379 1.00 0.00 C ATOM 164 CE LYS A 231 10.542 -4.909 5.583 1.00 0.00 C ATOM 165 NZ LYS A 231 9.810 -4.863 6.861 1.00 0.00 N ATOM 0 H LYS A 231 6.725 -5.033 0.358 1.00 0.00 H new ATOM 0 HA LYS A 231 6.637 -4.077 3.179 1.00 0.00 H new ATOM 0 HB2 LYS A 231 7.522 -6.555 2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 231 8.929 -5.632 2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 231 7.686 -5.310 4.789 1.00 0.00 H new ATOM 0 HG3 LYS A 231 8.862 -6.563 4.448 1.00 0.00 H new ATOM 0 HD2 LYS A 231 10.288 -4.522 3.486 1.00 0.00 H new ATOM 0 HD3 LYS A 231 9.239 -3.572 4.520 1.00 0.00 H new ATOM 0 HE2 LYS A 231 10.962 -5.906 5.447 1.00 0.00 H new ATOM 0 HE3 LYS A 231 11.380 -4.213 5.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 10.456 -5.104 7.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 9.431 -3.906 7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 9.026 -5.546 6.837 1.00 0.00 H new ATOM 179 N LYS A 232 8.317 -2.304 2.442 1.00 0.00 N ATOM 180 CA LYS A 232 9.072 -1.156 1.946 1.00 0.00 C ATOM 181 C LYS A 232 10.300 -1.571 1.119 1.00 0.00 C ATOM 182 O LYS A 232 10.858 -2.647 1.362 1.00 0.00 O ATOM 183 CB LYS A 232 9.460 -0.220 3.104 1.00 0.00 C ATOM 184 CG LYS A 232 10.623 -0.745 3.962 1.00 0.00 C ATOM 185 CD LYS A 232 10.970 0.202 5.116 1.00 0.00 C ATOM 186 CE LYS A 232 12.467 0.525 5.194 1.00 0.00 C ATOM 187 NZ LYS A 232 13.260 -0.623 5.665 1.00 0.00 N ATOM 0 H LYS A 232 8.116 -2.265 3.441 1.00 0.00 H new ATOM 0 HA LYS A 232 8.418 -0.608 1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.732 0.754 2.697 1.00 0.00 H new ATOM 0 HB3 LYS A 232 8.590 -0.067 3.742 1.00 0.00 H new ATOM 0 HG2 LYS A 232 10.361 -1.724 4.365 1.00 0.00 H new ATOM 0 HG3 LYS A 232 11.502 -0.884 3.332 1.00 0.00 H new ATOM 0 HD2 LYS A 232 10.409 1.129 4.999 1.00 0.00 H new ATOM 0 HD3 LYS A 232 10.651 -0.247 6.056 1.00 0.00 H new ATOM 0 HE2 LYS A 232 12.823 0.831 4.210 1.00 0.00 H new ATOM 0 HE3 LYS A 232 12.620 1.370 5.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 14.265 -0.359 5.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 12.940 -0.900 6.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 13.136 -1.422 5.011 1.00 0.00 H new ATOM 201 N PRO A 233 10.757 -0.725 0.180 1.00 0.00 N ATOM 202 CA PRO A 233 12.009 -0.943 -0.533 1.00 0.00 C ATOM 203 C PRO A 233 13.209 -0.851 0.403 1.00 0.00 C ATOM 204 O PRO A 233 13.166 -0.381 1.541 1.00 0.00 O ATOM 205 CB PRO A 233 12.076 0.128 -1.632 1.00 0.00 C ATOM 206 CG PRO A 233 10.752 0.885 -1.552 1.00 0.00 C ATOM 207 CD PRO A 233 10.196 0.573 -0.169 1.00 0.00 C ATOM 0 HA PRO A 233 12.040 -1.945 -0.961 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.921 0.799 -1.474 1.00 0.00 H new ATOM 0 HB3 PRO A 233 12.209 -0.326 -2.614 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.903 1.957 -1.683 1.00 0.00 H new ATOM 0 HG3 PRO A 233 10.066 0.561 -2.334 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.486 1.335 0.554 1.00 0.00 H new ATOM 0 HD3 PRO A 233 9.106 0.542 -0.180 1.00 0.00 H new ATOM 215 N GLU A 234 14.326 -1.311 -0.126 1.00 0.00 N ATOM 216 CA GLU A 234 15.660 -1.082 0.378 1.00 0.00 C ATOM 217 C GLU A 234 16.125 0.292 -0.104 1.00 0.00 C ATOM 218 O GLU A 234 16.568 1.126 0.677 1.00 0.00 O ATOM 219 CB GLU A 234 16.499 -2.208 -0.221 1.00 0.00 C ATOM 220 CG GLU A 234 16.160 -3.555 0.422 1.00 0.00 C ATOM 221 CD GLU A 234 17.374 -4.464 0.582 1.00 0.00 C ATOM 222 OE1 GLU A 234 17.739 -5.162 -0.392 1.00 0.00 O ATOM 223 OE2 GLU A 234 17.938 -4.514 1.701 1.00 0.00 O ATOM 0 H GLU A 234 14.323 -1.887 -0.967 1.00 0.00 H new ATOM 0 HA GLU A 234 15.732 -1.085 1.466 1.00 0.00 H new ATOM 0 HB2 GLU A 234 16.326 -2.262 -1.296 1.00 0.00 H new ATOM 0 HB3 GLU A 234 17.558 -1.991 -0.079 1.00 0.00 H new ATOM 0 HG2 GLU A 234 15.712 -3.381 1.400 1.00 0.00 H new ATOM 0 HG3 GLU A 234 15.411 -4.063 -0.186 1.00 0.00 H new ATOM 230 N ASP A 235 15.927 0.543 -1.394 1.00 0.00 N ATOM 231 CA ASP A 235 16.265 1.730 -2.178 1.00 0.00 C ATOM 232 C ASP A 235 15.186 2.811 -2.003 1.00 0.00 C ATOM 233 O ASP A 235 14.856 3.555 -2.928 1.00 0.00 O ATOM 234 CB ASP A 235 16.496 1.313 -3.651 1.00 0.00 C ATOM 235 CG ASP A 235 15.512 0.248 -4.146 1.00 0.00 C ATOM 236 OD1 ASP A 235 14.286 0.389 -3.934 1.00 0.00 O ATOM 237 OD2 ASP A 235 15.969 -0.837 -4.577 1.00 0.00 O ATOM 0 H ASP A 235 15.476 -0.157 -1.982 1.00 0.00 H new ATOM 0 HA ASP A 235 17.193 2.177 -1.821 1.00 0.00 H new ATOM 0 HB2 ASP A 235 16.415 2.195 -4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 235 17.513 0.935 -3.758 1.00 0.00 H new ATOM 242 N TRP A 236 14.599 2.875 -0.807 1.00 0.00 N ATOM 243 CA TRP A 236 13.763 3.941 -0.320 1.00 0.00 C ATOM 244 C TRP A 236 14.621 5.029 0.314 1.00 0.00 C ATOM 245 O TRP A 236 15.242 4.815 1.359 1.00 0.00 O ATOM 246 CB TRP A 236 12.780 3.374 0.702 1.00 0.00 C ATOM 247 CG TRP A 236 11.675 4.325 0.990 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.455 4.970 2.152 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.694 4.836 0.051 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.359 5.801 2.006 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.826 5.726 0.738 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.495 4.657 -1.329 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.739 6.341 0.104 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.443 5.318 -1.991 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.555 6.141 -1.274 1.00 0.00 C ATOM 0 H TRP A 236 14.710 2.130 -0.119 1.00 0.00 H new ATOM 0 HA TRP A 236 13.208 4.382 -1.148 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.366 2.438 0.328 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.310 3.141 1.626 1.00 0.00 H new ATOM 0 HD1 TRP A 236 12.040 4.857 3.053 1.00 0.00 H new ATOM 0 HE1 TRP A 236 9.990 6.397 2.747 1.00 0.00 H new ATOM 0 HE3 TRP A 236 11.154 4.007 -1.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.054 6.959 0.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.317 5.193 -3.056 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.732 6.619 -1.784 1.00 0.00 H new ATOM 266 N ASP A 237 14.654 6.200 -0.311 1.00 0.00 N ATOM 267 CA ASP A 237 15.291 7.382 0.207 1.00 0.00 C ATOM 268 C ASP A 237 14.265 8.107 1.069 1.00 0.00 C ATOM 269 O ASP A 237 13.475 8.906 0.561 1.00 0.00 O ATOM 270 CB ASP A 237 15.762 8.225 -0.983 1.00 0.00 C ATOM 271 CG ASP A 237 17.258 8.059 -1.194 1.00 0.00 C ATOM 272 OD1 ASP A 237 18.026 8.643 -0.406 1.00 0.00 O ATOM 273 OD2 ASP A 237 17.642 7.402 -2.192 1.00 0.00 O ATOM 0 H ASP A 237 14.220 6.347 -1.222 1.00 0.00 H new ATOM 0 HA ASP A 237 16.163 7.161 0.822 1.00 0.00 H new ATOM 0 HB2 ASP A 237 15.226 7.925 -1.884 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.528 9.275 -0.808 1.00 0.00 H new ATOM 278 N GLU A 238 14.224 7.800 2.366 1.00 0.00 N ATOM 279 CA GLU A 238 13.281 8.418 3.298 1.00 0.00 C ATOM 280 C GLU A 238 13.615 9.897 3.541 1.00 0.00 C ATOM 281 O GLU A 238 12.759 10.665 3.989 1.00 0.00 O ATOM 282 CB GLU A 238 13.254 7.632 4.622 1.00 0.00 C ATOM 283 CG GLU A 238 11.915 7.802 5.365 1.00 0.00 C ATOM 284 CD GLU A 238 12.047 8.003 6.877 1.00 0.00 C ATOM 285 OE1 GLU A 238 12.848 7.316 7.551 1.00 0.00 O ATOM 286 OE2 GLU A 238 11.299 8.847 7.430 1.00 0.00 O ATOM 0 H GLU A 238 14.844 7.116 2.800 1.00 0.00 H new ATOM 0 HA GLU A 238 12.288 8.382 2.850 1.00 0.00 H new ATOM 0 HB2 GLU A 238 13.425 6.575 4.420 1.00 0.00 H new ATOM 0 HB3 GLU A 238 14.069 7.970 5.261 1.00 0.00 H new ATOM 0 HG2 GLU A 238 11.386 8.656 4.943 1.00 0.00 H new ATOM 0 HG3 GLU A 238 11.298 6.922 5.181 1.00 0.00 H new ATOM 293 N GLU A 239 14.840 10.325 3.222 1.00 0.00 N ATOM 294 CA GLU A 239 15.244 11.714 3.319 1.00 0.00 C ATOM 295 C GLU A 239 14.691 12.532 2.150 1.00 0.00 C ATOM 296 O GLU A 239 14.637 13.766 2.201 1.00 0.00 O ATOM 297 CB GLU A 239 16.775 11.769 3.361 1.00 0.00 C ATOM 298 CG GLU A 239 17.232 13.126 3.891 1.00 0.00 C ATOM 299 CD GLU A 239 18.638 13.149 4.490 1.00 0.00 C ATOM 300 OE1 GLU A 239 19.529 12.384 4.054 1.00 0.00 O ATOM 301 OE2 GLU A 239 18.851 13.944 5.435 1.00 0.00 O ATOM 0 H GLU A 239 15.578 9.706 2.888 1.00 0.00 H new ATOM 0 HA GLU A 239 14.837 12.153 4.230 1.00 0.00 H new ATOM 0 HB2 GLU A 239 17.159 10.972 3.998 1.00 0.00 H new ATOM 0 HB3 GLU A 239 17.181 11.603 2.363 1.00 0.00 H new ATOM 0 HG2 GLU A 239 17.189 13.850 3.077 1.00 0.00 H new ATOM 0 HG3 GLU A 239 16.525 13.459 4.651 1.00 0.00 H new ATOM 308 N MET A 240 14.280 11.839 1.090 1.00 0.00 N ATOM 309 CA MET A 240 13.687 12.425 -0.094 1.00 0.00 C ATOM 310 C MET A 240 12.179 12.265 -0.033 1.00 0.00 C ATOM 311 O MET A 240 11.462 13.270 0.019 1.00 0.00 O ATOM 312 CB MET A 240 14.301 11.829 -1.366 1.00 0.00 C ATOM 313 CG MET A 240 15.735 12.344 -1.552 1.00 0.00 C ATOM 314 SD MET A 240 16.297 12.433 -3.272 1.00 0.00 S ATOM 315 CE MET A 240 16.738 10.700 -3.514 1.00 0.00 C ATOM 0 H MET A 240 14.356 10.823 1.037 1.00 0.00 H new ATOM 0 HA MET A 240 13.905 13.492 -0.127 1.00 0.00 H new ATOM 0 HB2 MET A 240 14.303 10.741 -1.303 1.00 0.00 H new ATOM 0 HB3 MET A 240 13.695 12.097 -2.232 1.00 0.00 H new ATOM 0 HG2 MET A 240 15.809 13.337 -1.109 1.00 0.00 H new ATOM 0 HG3 MET A 240 16.413 11.696 -0.997 1.00 0.00 H new ATOM 0 HE1 MET A 240 17.093 10.554 -4.534 1.00 0.00 H new ATOM 0 HE2 MET A 240 17.525 10.423 -2.813 1.00 0.00 H new ATOM 0 HE3 MET A 240 15.862 10.074 -3.342 1.00 0.00 H new ATOM 325 N ASP A 241 11.700 11.025 -0.090 1.00 0.00 N ATOM 326 CA ASP A 241 10.296 10.761 -0.376 1.00 0.00 C ATOM 327 C ASP A 241 9.458 10.912 0.887 1.00 0.00 C ATOM 328 O ASP A 241 8.575 11.767 0.940 1.00 0.00 O ATOM 329 CB ASP A 241 10.083 9.389 -1.033 1.00 0.00 C ATOM 330 CG ASP A 241 9.115 9.535 -2.206 1.00 0.00 C ATOM 331 OD1 ASP A 241 8.031 10.131 -2.044 1.00 0.00 O ATOM 332 OD2 ASP A 241 9.506 9.171 -3.347 1.00 0.00 O ATOM 0 H ASP A 241 12.265 10.189 0.058 1.00 0.00 H new ATOM 0 HA ASP A 241 9.963 11.504 -1.101 1.00 0.00 H new ATOM 0 HB2 ASP A 241 11.035 8.988 -1.380 1.00 0.00 H new ATOM 0 HB3 ASP A 241 9.686 8.682 -0.305 1.00 0.00 H new ATOM 337 N GLY A 242 9.771 10.151 1.938 1.00 0.00 N ATOM 338 CA GLY A 242 9.096 10.233 3.225 1.00 0.00 C ATOM 339 C GLY A 242 8.531 8.887 3.651 1.00 0.00 C ATOM 340 O GLY A 242 9.199 7.853 3.531 1.00 0.00 O ATOM 0 H GLY A 242 10.513 9.451 1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 242 9.796 10.589 3.981 1.00 0.00 H new ATOM 0 HA3 GLY A 242 8.290 10.964 3.167 1.00 0.00 H new ATOM 344 N GLU A 243 7.328 8.897 4.223 1.00 0.00 N ATOM 345 CA GLU A 243 6.654 7.698 4.660 1.00 0.00 C ATOM 346 C GLU A 243 6.136 6.936 3.441 1.00 0.00 C ATOM 347 O GLU A 243 5.293 7.421 2.680 1.00 0.00 O ATOM 348 CB GLU A 243 5.587 8.035 5.714 1.00 0.00 C ATOM 349 CG GLU A 243 6.120 7.551 7.073 1.00 0.00 C ATOM 350 CD GLU A 243 5.235 7.807 8.294 1.00 0.00 C ATOM 351 OE1 GLU A 243 4.068 8.246 8.173 1.00 0.00 O ATOM 352 OE2 GLU A 243 5.707 7.527 9.421 1.00 0.00 O ATOM 0 H GLU A 243 6.797 9.751 4.393 1.00 0.00 H new ATOM 0 HA GLU A 243 7.345 7.025 5.167 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.394 9.108 5.737 1.00 0.00 H new ATOM 0 HB3 GLU A 243 4.643 7.546 5.475 1.00 0.00 H new ATOM 0 HG2 GLU A 243 6.301 6.478 7.004 1.00 0.00 H new ATOM 0 HG3 GLU A 243 7.085 8.026 7.248 1.00 0.00 H new ATOM 359 N TRP A 244 6.684 5.738 3.236 1.00 0.00 N ATOM 360 CA TRP A 244 6.138 4.789 2.284 1.00 0.00 C ATOM 361 C TRP A 244 4.772 4.358 2.817 1.00 0.00 C ATOM 362 O TRP A 244 4.578 4.241 4.034 1.00 0.00 O ATOM 363 CB TRP A 244 7.087 3.594 2.136 1.00 0.00 C ATOM 364 CG TRP A 244 6.689 2.561 1.127 1.00 0.00 C ATOM 365 CD1 TRP A 244 6.738 2.701 -0.218 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.206 1.206 1.365 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.313 1.533 -0.822 1.00 0.00 N ATOM 368 CE2 TRP A 244 5.959 0.578 0.110 1.00 0.00 C ATOM 369 CE3 TRP A 244 5.994 0.429 2.522 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.487 -0.742 0.017 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.568 -0.909 2.438 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.281 -1.484 1.190 1.00 0.00 C ATOM 0 H TRP A 244 7.515 5.406 3.726 1.00 0.00 H new ATOM 0 HA TRP A 244 6.027 5.233 1.295 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.075 3.971 1.871 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.181 3.108 3.107 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.060 3.590 -0.740 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.267 1.394 -1.831 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.162 0.870 3.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.285 -1.182 -0.948 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.461 -1.497 3.338 1.00 0.00 H new ATOM 0 HH2 TRP A 244 4.903 -2.494 1.133 1.00 0.00 H new ATOM 383 N GLU A 245 3.841 4.072 1.911 1.00 0.00 N ATOM 384 CA GLU A 245 2.605 3.387 2.242 1.00 0.00 C ATOM 385 C GLU A 245 2.447 2.235 1.247 1.00 0.00 C ATOM 386 O GLU A 245 2.713 2.427 0.051 1.00 0.00 O ATOM 387 CB GLU A 245 1.397 4.334 2.224 1.00 0.00 C ATOM 388 CG GLU A 245 1.447 5.340 3.379 1.00 0.00 C ATOM 389 CD GLU A 245 0.103 6.040 3.575 1.00 0.00 C ATOM 390 OE1 GLU A 245 -0.194 7.056 2.899 1.00 0.00 O ATOM 391 OE2 GLU A 245 -0.677 5.589 4.447 1.00 0.00 O ATOM 0 H GLU A 245 3.928 4.312 0.923 1.00 0.00 H new ATOM 0 HA GLU A 245 2.649 3.002 3.261 1.00 0.00 H new ATOM 0 HB2 GLU A 245 1.369 4.870 1.275 1.00 0.00 H new ATOM 0 HB3 GLU A 245 0.478 3.752 2.288 1.00 0.00 H new ATOM 0 HG2 GLU A 245 1.727 4.826 4.298 1.00 0.00 H new ATOM 0 HG3 GLU A 245 2.219 6.083 3.181 1.00 0.00 H new ATOM 398 N PRO A 246 2.042 1.038 1.704 1.00 0.00 N ATOM 399 CA PRO A 246 1.876 -0.113 0.832 1.00 0.00 C ATOM 400 C PRO A 246 0.759 0.090 -0.209 1.00 0.00 C ATOM 401 O PRO A 246 -0.076 0.994 -0.073 1.00 0.00 O ATOM 402 CB PRO A 246 1.553 -1.307 1.736 1.00 0.00 C ATOM 403 CG PRO A 246 1.610 -0.799 3.174 1.00 0.00 C ATOM 404 CD PRO A 246 1.724 0.716 3.085 1.00 0.00 C ATOM 0 HA PRO A 246 2.790 -0.273 0.260 1.00 0.00 H new ATOM 0 HB2 PRO A 246 0.566 -1.710 1.507 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.270 -2.114 1.582 1.00 0.00 H new ATOM 0 HG2 PRO A 246 0.716 -1.090 3.725 1.00 0.00 H new ATOM 0 HG3 PRO A 246 2.463 -1.223 3.703 1.00 0.00 H new ATOM 0 HD2 PRO A 246 0.791 1.191 3.387 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.500 1.084 3.755 1.00 0.00 H new ATOM 412 N PRO A 247 0.688 -0.791 -1.222 1.00 0.00 N ATOM 413 CA PRO A 247 -0.441 -0.859 -2.130 1.00 0.00 C ATOM 414 C PRO A 247 -1.694 -1.389 -1.433 1.00 0.00 C ATOM 415 O PRO A 247 -1.723 -1.596 -0.216 1.00 0.00 O ATOM 416 CB PRO A 247 -0.015 -1.775 -3.272 1.00 0.00 C ATOM 417 CG PRO A 247 1.092 -2.649 -2.684 1.00 0.00 C ATOM 418 CD PRO A 247 1.647 -1.844 -1.512 1.00 0.00 C ATOM 0 HA PRO A 247 -0.703 0.133 -2.497 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.850 -2.380 -3.626 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.346 -1.201 -4.125 1.00 0.00 H new ATOM 0 HG2 PRO A 247 0.702 -3.611 -2.353 1.00 0.00 H new ATOM 0 HG3 PRO A 247 1.866 -2.856 -3.423 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.792 -2.483 -0.641 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.620 -1.420 -1.762 1.00 0.00 H new ATOM 426 N VAL A 248 -2.737 -1.606 -2.228 1.00 0.00 N ATOM 427 CA VAL A 248 -4.012 -2.134 -1.833 1.00 0.00 C ATOM 428 C VAL A 248 -4.422 -3.273 -2.762 1.00 0.00 C ATOM 429 O VAL A 248 -3.844 -3.470 -3.839 1.00 0.00 O ATOM 430 CB VAL A 248 -5.029 -0.993 -1.855 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.783 -0.044 -0.682 1.00 0.00 C ATOM 432 CG2 VAL A 248 -5.054 -0.159 -3.147 1.00 0.00 C ATOM 0 H VAL A 248 -2.698 -1.400 -3.226 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.961 -2.547 -0.825 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.996 -1.491 -1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.514 0.764 -0.709 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.881 -0.591 0.256 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.778 0.372 -0.755 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.808 0.623 -3.061 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -4.076 0.296 -3.305 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.295 -0.804 -3.992 1.00 0.00 H new ATOM 442 N ILE A 249 -5.444 -4.012 -2.345 1.00 0.00 N ATOM 443 CA ILE A 249 -5.990 -5.183 -2.985 1.00 0.00 C ATOM 444 C ILE A 249 -7.511 -4.998 -2.944 1.00 0.00 C ATOM 445 O ILE A 249 -8.064 -4.391 -2.014 1.00 0.00 O ATOM 446 CB ILE A 249 -5.466 -6.486 -2.304 1.00 0.00 C ATOM 447 CG1 ILE A 249 -6.307 -6.978 -1.105 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.999 -6.334 -1.832 1.00 0.00 C ATOM 449 CD1 ILE A 249 -6.078 -8.456 -0.774 1.00 0.00 C ATOM 0 H ILE A 249 -5.943 -3.783 -1.486 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.672 -5.295 -4.022 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.548 -7.236 -3.091 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -6.067 -6.375 -0.229 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -7.364 -6.820 -1.321 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.670 -7.261 -1.363 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.362 -6.115 -2.689 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.931 -5.519 -1.111 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -6.698 -8.739 0.077 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -6.345 -9.067 -1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -5.028 -8.615 -0.527 1.00 0.00 H new ATOM 461 N GLN A 250 -8.201 -5.515 -3.952 1.00 0.00 N ATOM 462 CA GLN A 250 -9.650 -5.580 -3.942 1.00 0.00 C ATOM 463 C GLN A 250 -10.075 -6.519 -2.814 1.00 0.00 C ATOM 464 O GLN A 250 -9.547 -7.626 -2.669 1.00 0.00 O ATOM 465 CB GLN A 250 -10.195 -5.944 -5.336 1.00 0.00 C ATOM 466 CG GLN A 250 -10.167 -7.423 -5.764 1.00 0.00 C ATOM 467 CD GLN A 250 -11.466 -8.196 -5.502 1.00 0.00 C ATOM 468 OE1 GLN A 250 -11.450 -9.334 -5.050 1.00 0.00 O ATOM 469 NE2 GLN A 250 -12.621 -7.646 -5.851 1.00 0.00 N ATOM 0 H GLN A 250 -7.771 -5.898 -4.794 1.00 0.00 H new ATOM 0 HA GLN A 250 -10.093 -4.607 -3.732 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -11.228 -5.601 -5.390 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -9.631 -5.373 -6.074 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -9.940 -7.474 -6.829 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -9.352 -7.922 -5.240 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -12.641 -6.698 -6.228 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -13.489 -8.170 -5.742 1.00 0.00 H new ATOM 478 N ASN A 251 -11.014 -6.057 -1.990 1.00 0.00 N ATOM 479 CA ASN A 251 -11.591 -6.894 -0.950 1.00 0.00 C ATOM 480 C ASN A 251 -12.318 -8.043 -1.645 1.00 0.00 C ATOM 481 O ASN A 251 -13.110 -7.757 -2.547 1.00 0.00 O ATOM 482 CB ASN A 251 -12.580 -6.078 -0.118 1.00 0.00 C ATOM 483 CG ASN A 251 -13.116 -6.833 1.100 1.00 0.00 C ATOM 484 OD1 ASN A 251 -13.627 -7.933 0.987 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.043 -6.290 2.294 1.00 0.00 N ATOM 0 H ASN A 251 -11.388 -5.109 -2.025 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.817 -7.274 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -12.093 -5.162 0.217 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -13.417 -5.781 -0.750 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -13.410 -6.789 3.104 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -12.619 -5.370 2.411 1.00 0.00 H new ATOM 492 N PRO A 252 -12.133 -9.304 -1.231 1.00 0.00 N ATOM 493 CA PRO A 252 -12.807 -10.440 -1.847 1.00 0.00 C ATOM 494 C PRO A 252 -14.340 -10.393 -1.700 1.00 0.00 C ATOM 495 O PRO A 252 -15.035 -11.165 -2.362 1.00 0.00 O ATOM 496 CB PRO A 252 -12.178 -11.672 -1.181 1.00 0.00 C ATOM 497 CG PRO A 252 -11.682 -11.153 0.168 1.00 0.00 C ATOM 498 CD PRO A 252 -11.251 -9.734 -0.158 1.00 0.00 C ATOM 0 HA PRO A 252 -12.668 -10.448 -2.928 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -12.906 -12.473 -1.057 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -11.360 -12.074 -1.779 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -12.467 -11.174 0.924 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -10.854 -11.749 0.552 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -11.344 -9.084 0.712 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -10.207 -9.701 -0.470 1.00 0.00 H new ATOM 506 N GLU A 253 -14.892 -9.502 -0.871 1.00 0.00 N ATOM 507 CA GLU A 253 -16.290 -9.410 -0.472 1.00 0.00 C ATOM 508 C GLU A 253 -16.733 -7.963 -0.147 1.00 0.00 C ATOM 509 O GLU A 253 -17.629 -7.804 0.687 1.00 0.00 O ATOM 510 CB GLU A 253 -16.494 -10.263 0.790 1.00 0.00 C ATOM 511 CG GLU A 253 -16.244 -11.762 0.664 1.00 0.00 C ATOM 512 CD GLU A 253 -16.973 -12.444 1.818 1.00 0.00 C ATOM 513 OE1 GLU A 253 -16.559 -12.250 2.987 1.00 0.00 O ATOM 514 OE2 GLU A 253 -18.059 -13.021 1.568 1.00 0.00 O ATOM 0 H GLU A 253 -14.327 -8.775 -0.432 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.890 -9.761 -1.312 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -15.838 -9.875 1.570 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -17.518 -10.119 1.134 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -16.609 -12.133 -0.294 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -15.176 -11.978 0.703 1.00 0.00 H new