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= -0.2 K(o=-0.2,f=-0.82) 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 148:sc= -0.324 (180deg=-1.96!) USER MOD Single : A 250 GLN : amide:sc=-0.00325 X(o=-0.0033,f=-0.0033) USER MOD Single : A 251 ASN : amide:sc= 1.46 K(o=1.5,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -14.717 -2.118 4.074 1.00 0.00 N ATOM 31 CA PRO A 222 -14.302 -1.101 3.132 1.00 0.00 C ATOM 32 C PRO A 222 -14.274 -1.607 1.702 1.00 0.00 C ATOM 33 O PRO A 222 -14.379 -2.796 1.419 1.00 0.00 O ATOM 34 CB PRO A 222 -12.912 -0.660 3.579 1.00 0.00 C ATOM 35 CG PRO A 222 -12.365 -1.850 4.372 1.00 0.00 C ATOM 36 CD PRO A 222 -13.581 -2.670 4.779 1.00 0.00 C ATOM 0 HA PRO A 222 -15.013 -0.275 3.130 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -12.276 -0.427 2.725 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.960 0.238 4.195 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -11.679 -2.442 3.766 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.809 -1.514 5.247 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -13.441 -3.720 4.523 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -13.735 -2.622 5.857 1.00 0.00 H new ATOM 44 N GLU A 223 -13.988 -0.665 0.819 1.00 0.00 N ATOM 45 CA GLU A 223 -13.819 -0.873 -0.614 1.00 0.00 C ATOM 46 C GLU A 223 -12.594 -1.749 -0.927 1.00 0.00 C ATOM 47 O GLU A 223 -12.658 -2.684 -1.722 1.00 0.00 O ATOM 48 CB GLU A 223 -13.687 0.497 -1.294 1.00 0.00 C ATOM 49 CG GLU A 223 -14.767 1.518 -0.893 1.00 0.00 C ATOM 50 CD GLU A 223 -14.587 2.847 -1.634 1.00 0.00 C ATOM 51 OE1 GLU A 223 -13.489 3.448 -1.555 1.00 0.00 O ATOM 52 OE2 GLU A 223 -15.561 3.292 -2.293 1.00 0.00 O ATOM 0 H GLU A 223 -13.861 0.310 1.091 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.691 -1.403 -0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -12.707 0.912 -1.058 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -13.722 0.357 -2.374 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -15.754 1.110 -1.111 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -14.724 1.691 0.182 1.00 0.00 H new ATOM 59 N HIS A 224 -11.467 -1.471 -0.266 1.00 0.00 N ATOM 60 CA HIS A 224 -10.175 -2.092 -0.521 1.00 0.00 C ATOM 61 C HIS A 224 -9.554 -2.541 0.804 1.00 0.00 C ATOM 62 O HIS A 224 -9.948 -2.085 1.889 1.00 0.00 O ATOM 63 CB HIS A 224 -9.260 -1.105 -1.276 1.00 0.00 C ATOM 64 CG HIS A 224 -9.936 -0.421 -2.443 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.519 0.832 -2.427 1.00 0.00 N ATOM 66 CD2 HIS A 224 -10.200 -0.985 -3.662 1.00 0.00 C ATOM 67 CE1 HIS A 224 -11.158 1.002 -3.593 1.00 0.00 C ATOM 68 NE2 HIS A 224 -10.960 -0.062 -4.392 1.00 0.00 N ATOM 0 H HIS A 224 -11.433 -0.783 0.486 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.302 -2.973 -1.150 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -8.904 -0.347 -0.578 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.383 -1.641 -1.639 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -9.881 -1.961 -3.999 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -11.747 1.869 -3.854 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -11.299 -0.175 -5.347 1.00 0.00 H new ATOM 76 N ILE A 225 -8.560 -3.416 0.722 1.00 0.00 N ATOM 77 CA ILE A 225 -7.774 -3.930 1.834 1.00 0.00 C ATOM 78 C ILE A 225 -6.307 -3.654 1.503 1.00 0.00 C ATOM 79 O ILE A 225 -5.958 -3.638 0.324 1.00 0.00 O ATOM 80 CB ILE A 225 -8.167 -5.404 2.055 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.542 -5.331 2.746 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.179 -6.267 2.862 1.00 0.00 C ATOM 83 CD1 ILE A 225 -9.994 -6.628 3.367 1.00 0.00 C ATOM 0 H ILE A 225 -8.265 -3.807 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 225 -7.962 -3.446 2.792 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.172 -5.918 1.094 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.506 -4.564 3.520 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.286 -5.013 2.016 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.568 -7.281 2.948 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.216 -6.290 2.352 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.053 -5.841 3.857 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -10.970 -6.488 3.831 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -10.065 -7.395 2.596 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.274 -6.940 4.123 1.00 0.00 H new ATOM 95 N PRO A 226 -5.456 -3.365 2.498 1.00 0.00 N ATOM 96 CA PRO A 226 -4.051 -3.101 2.249 1.00 0.00 C ATOM 97 C PRO A 226 -3.307 -4.411 2.014 1.00 0.00 C ATOM 98 O PRO A 226 -3.856 -5.500 2.185 1.00 0.00 O ATOM 99 CB PRO A 226 -3.571 -2.352 3.485 1.00 0.00 C ATOM 100 CG PRO A 226 -4.430 -2.929 4.608 1.00 0.00 C ATOM 101 CD PRO A 226 -5.728 -3.362 3.928 1.00 0.00 C ATOM 0 HA PRO A 226 -3.873 -2.507 1.353 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.509 -2.517 3.667 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -3.714 -1.276 3.383 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -3.936 -3.773 5.090 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -4.619 -2.186 5.383 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -6.034 -4.351 4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.541 -2.677 4.168 1.00 0.00 H new ATOM 109 N ASP A 227 -2.033 -4.318 1.664 1.00 0.00 N ATOM 110 CA ASP A 227 -1.158 -5.471 1.496 1.00 0.00 C ATOM 111 C ASP A 227 -0.228 -5.524 2.712 1.00 0.00 C ATOM 112 O ASP A 227 0.704 -4.722 2.802 1.00 0.00 O ATOM 113 CB ASP A 227 -0.404 -5.402 0.167 1.00 0.00 C ATOM 114 CG ASP A 227 0.320 -6.715 -0.142 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.565 -7.509 0.795 1.00 0.00 O ATOM 116 OD2 ASP A 227 0.592 -6.982 -1.340 1.00 0.00 O ATOM 0 H ASP A 227 -1.570 -3.427 1.486 1.00 0.00 H new ATOM 0 HA ASP A 227 -1.734 -6.395 1.450 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.104 -5.174 -0.637 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.319 -4.587 0.201 1.00 0.00 H new ATOM 121 N PRO A 228 -0.527 -6.339 3.735 1.00 0.00 N ATOM 122 CA PRO A 228 0.260 -6.427 4.958 1.00 0.00 C ATOM 123 C PRO A 228 1.509 -7.283 4.758 1.00 0.00 C ATOM 124 O PRO A 228 2.432 -7.214 5.572 1.00 0.00 O ATOM 125 CB PRO A 228 -0.681 -7.077 5.974 1.00 0.00 C ATOM 126 CG PRO A 228 -1.506 -8.024 5.106 1.00 0.00 C ATOM 127 CD PRO A 228 -1.661 -7.235 3.813 1.00 0.00 C ATOM 0 HA PRO A 228 0.617 -5.449 5.282 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.133 -7.612 6.750 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.307 -6.339 6.477 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.996 -8.973 4.943 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.470 -8.254 5.559 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.686 -7.903 2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.597 -6.676 3.810 1.00 0.00 H new ATOM 135 N ASP A 229 1.529 -8.121 3.717 1.00 0.00 N ATOM 136 CA ASP A 229 2.699 -8.947 3.418 1.00 0.00 C ATOM 137 C ASP A 229 3.760 -8.166 2.646 1.00 0.00 C ATOM 138 O ASP A 229 4.958 -8.410 2.814 1.00 0.00 O ATOM 139 CB ASP A 229 2.325 -10.214 2.654 1.00 0.00 C ATOM 140 CG ASP A 229 3.548 -11.125 2.551 1.00 0.00 C ATOM 141 OD1 ASP A 229 4.088 -11.539 3.606 1.00 0.00 O ATOM 142 OD2 ASP A 229 3.968 -11.474 1.427 1.00 0.00 O ATOM 0 H ASP A 229 0.750 -8.244 3.070 1.00 0.00 H new ATOM 0 HA ASP A 229 3.119 -9.242 4.380 1.00 0.00 H new ATOM 0 HB2 ASP A 229 1.513 -10.733 3.164 1.00 0.00 H new ATOM 0 HB3 ASP A 229 1.964 -9.958 1.658 1.00 0.00 H new ATOM 147 N ALA A 230 3.339 -7.186 1.846 1.00 0.00 N ATOM 148 CA ALA A 230 4.233 -6.227 1.228 1.00 0.00 C ATOM 149 C ALA A 230 5.075 -5.517 2.291 1.00 0.00 C ATOM 150 O ALA A 230 4.557 -5.073 3.318 1.00 0.00 O ATOM 151 CB ALA A 230 3.417 -5.199 0.448 1.00 0.00 C ATOM 0 H ALA A 230 2.357 -7.041 1.611 1.00 0.00 H new ATOM 0 HA ALA A 230 4.902 -6.756 0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 230 4.089 -4.478 -0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.837 -5.705 -0.324 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.741 -4.680 1.127 1.00 0.00 H new ATOM 157 N LYS A 231 6.364 -5.340 2.004 1.00 0.00 N ATOM 158 CA LYS A 231 7.325 -4.623 2.835 1.00 0.00 C ATOM 159 C LYS A 231 8.129 -3.644 1.986 1.00 0.00 C ATOM 160 O LYS A 231 8.288 -3.898 0.789 1.00 0.00 O ATOM 161 CB LYS A 231 8.190 -5.640 3.589 1.00 0.00 C ATOM 162 CG LYS A 231 8.991 -6.669 2.770 1.00 0.00 C ATOM 163 CD LYS A 231 10.315 -6.165 2.181 1.00 0.00 C ATOM 164 CE LYS A 231 11.128 -7.390 1.743 1.00 0.00 C ATOM 165 NZ LYS A 231 12.359 -7.011 1.032 1.00 0.00 N ATOM 0 H LYS A 231 6.783 -5.708 1.150 1.00 0.00 H new ATOM 0 HA LYS A 231 6.814 -4.018 3.584 1.00 0.00 H new ATOM 0 HB2 LYS A 231 8.896 -5.083 4.205 1.00 0.00 H new ATOM 0 HB3 LYS A 231 7.539 -6.190 4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 231 9.202 -7.528 3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 231 8.363 -7.024 1.953 1.00 0.00 H new ATOM 0 HD2 LYS A 231 10.130 -5.506 1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 231 10.866 -5.585 2.921 1.00 0.00 H new ATOM 0 HE2 LYS A 231 11.384 -7.986 2.619 1.00 0.00 H new ATOM 0 HE3 LYS A 231 10.516 -8.019 1.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 12.878 -7.869 0.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 12.115 -6.464 0.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 12.956 -6.432 1.656 1.00 0.00 H new ATOM 179 N LYS A 232 8.544 -2.530 2.596 1.00 0.00 N ATOM 180 CA LYS A 232 9.223 -1.401 1.947 1.00 0.00 C ATOM 181 C LYS A 232 10.527 -1.776 1.203 1.00 0.00 C ATOM 182 O LYS A 232 11.077 -2.859 1.444 1.00 0.00 O ATOM 183 CB LYS A 232 9.422 -0.273 2.981 1.00 0.00 C ATOM 184 CG LYS A 232 10.530 -0.550 3.994 1.00 0.00 C ATOM 185 CD LYS A 232 10.878 0.687 4.838 1.00 0.00 C ATOM 186 CE LYS A 232 9.728 1.266 5.674 1.00 0.00 C ATOM 187 NZ LYS A 232 9.238 0.308 6.678 1.00 0.00 N ATOM 0 H LYS A 232 8.411 -2.383 3.597 1.00 0.00 H new ATOM 0 HA LYS A 232 8.576 -1.045 1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.649 0.654 2.454 1.00 0.00 H new ATOM 0 HB3 LYS A 232 8.486 -0.115 3.516 1.00 0.00 H new ATOM 0 HG2 LYS A 232 10.221 -1.361 4.654 1.00 0.00 H new ATOM 0 HG3 LYS A 232 11.422 -0.890 3.468 1.00 0.00 H new ATOM 0 HD2 LYS A 232 11.696 0.428 5.510 1.00 0.00 H new ATOM 0 HD3 LYS A 232 11.247 1.467 4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 232 10.065 2.174 6.174 1.00 0.00 H new ATOM 0 HE3 LYS A 232 8.908 1.551 5.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 8.462 0.739 7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 8.892 -0.549 6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 10.013 0.055 7.324 1.00 0.00 H new ATOM 201 N PRO A 233 11.052 -0.879 0.341 1.00 0.00 N ATOM 202 CA PRO A 233 12.287 -1.101 -0.402 1.00 0.00 C ATOM 203 C PRO A 233 13.533 -1.129 0.475 1.00 0.00 C ATOM 204 O PRO A 233 13.573 -0.706 1.632 1.00 0.00 O ATOM 205 CB PRO A 233 12.386 0.041 -1.422 1.00 0.00 C ATOM 206 CG PRO A 233 11.028 0.723 -1.422 1.00 0.00 C ATOM 207 CD PRO A 233 10.423 0.374 -0.072 1.00 0.00 C ATOM 0 HA PRO A 233 12.248 -2.084 -0.872 1.00 0.00 H new ATOM 0 HB2 PRO A 233 13.174 0.742 -1.147 1.00 0.00 H new ATOM 0 HB3 PRO A 233 12.630 -0.341 -2.413 1.00 0.00 H new ATOM 0 HG2 PRO A 233 11.126 1.802 -1.545 1.00 0.00 H new ATOM 0 HG3 PRO A 233 10.404 0.364 -2.241 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.612 1.163 0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 233 9.341 0.261 -0.147 1.00 0.00 H new ATOM 215 N GLU A 234 14.608 -1.562 -0.172 1.00 0.00 N ATOM 216 CA GLU A 234 15.979 -1.217 0.149 1.00 0.00 C ATOM 217 C GLU A 234 16.291 0.179 -0.391 1.00 0.00 C ATOM 218 O GLU A 234 16.815 1.009 0.344 1.00 0.00 O ATOM 219 CB GLU A 234 16.869 -2.308 -0.457 1.00 0.00 C ATOM 220 CG GLU A 234 17.052 -3.423 0.579 1.00 0.00 C ATOM 221 CD GLU A 234 17.700 -4.700 0.055 1.00 0.00 C ATOM 222 OE1 GLU A 234 17.025 -5.434 -0.706 1.00 0.00 O ATOM 223 OE2 GLU A 234 18.805 -5.070 0.507 1.00 0.00 O ATOM 0 H GLU A 234 14.540 -2.192 -0.971 1.00 0.00 H new ATOM 0 HA GLU A 234 16.157 -1.176 1.224 1.00 0.00 H new ATOM 0 HB2 GLU A 234 16.415 -2.706 -1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 234 17.836 -1.893 -0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 234 17.658 -3.038 1.399 1.00 0.00 H new ATOM 0 HG3 GLU A 234 16.076 -3.674 0.994 1.00 0.00 H new ATOM 230 N ASP A 235 15.872 0.495 -1.619 1.00 0.00 N ATOM 231 CA ASP A 235 16.112 1.777 -2.274 1.00 0.00 C ATOM 232 C ASP A 235 14.938 2.724 -1.992 1.00 0.00 C ATOM 233 O ASP A 235 14.259 3.206 -2.904 1.00 0.00 O ATOM 234 CB ASP A 235 16.312 1.545 -3.780 1.00 0.00 C ATOM 235 CG ASP A 235 17.561 0.727 -4.094 1.00 0.00 C ATOM 236 OD1 ASP A 235 18.693 1.231 -3.923 1.00 0.00 O ATOM 237 OD2 ASP A 235 17.382 -0.429 -4.554 1.00 0.00 O ATOM 0 H ASP A 235 15.341 -0.155 -2.199 1.00 0.00 H new ATOM 0 HA ASP A 235 17.016 2.243 -1.881 1.00 0.00 H new ATOM 0 HB2 ASP A 235 15.438 1.033 -4.183 1.00 0.00 H new ATOM 0 HB3 ASP A 235 16.378 2.509 -4.285 1.00 0.00 H new ATOM 242 N TRP A 236 14.610 2.895 -0.712 1.00 0.00 N ATOM 243 CA TRP A 236 13.738 3.926 -0.203 1.00 0.00 C ATOM 244 C TRP A 236 14.573 5.108 0.269 1.00 0.00 C ATOM 245 O TRP A 236 15.700 4.928 0.737 1.00 0.00 O ATOM 246 CB TRP A 236 12.867 3.361 0.926 1.00 0.00 C ATOM 247 CG TRP A 236 11.700 4.240 1.238 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.381 4.784 2.433 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.702 4.718 0.301 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.279 5.609 2.283 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.808 5.585 0.988 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.522 4.542 -1.085 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.768 6.245 0.329 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.489 5.220 -1.760 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.608 6.056 -1.053 1.00 0.00 C ATOM 0 H TRP A 236 14.967 2.285 0.023 1.00 0.00 H new ATOM 0 HA TRP A 236 13.072 4.275 -0.992 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.508 2.371 0.644 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.474 3.236 1.822 1.00 0.00 H new ATOM 0 HD1 TRP A 236 11.904 4.604 3.361 1.00 0.00 H new ATOM 0 HE1 TRP A 236 9.869 6.163 3.034 1.00 0.00 H new ATOM 0 HE3 TRP A 236 11.180 3.884 -1.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.097 6.891 0.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.373 5.097 -2.827 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.805 6.555 -1.575 1.00 0.00 H new ATOM 266 N ASP A 237 13.999 6.306 0.176 1.00 0.00 N ATOM 267 CA ASP A 237 14.672 7.563 0.446 1.00 0.00 C ATOM 268 C ASP A 237 13.760 8.380 1.347 1.00 0.00 C ATOM 269 O ASP A 237 12.974 9.200 0.871 1.00 0.00 O ATOM 270 CB ASP A 237 14.956 8.336 -0.852 1.00 0.00 C ATOM 271 CG ASP A 237 15.884 7.673 -1.855 1.00 0.00 C ATOM 272 OD1 ASP A 237 17.023 7.328 -1.482 1.00 0.00 O ATOM 273 OD2 ASP A 237 15.505 7.608 -3.045 1.00 0.00 O ATOM 0 H ASP A 237 13.024 6.426 -0.098 1.00 0.00 H new ATOM 0 HA ASP A 237 15.633 7.373 0.924 1.00 0.00 H new ATOM 0 HB2 ASP A 237 14.004 8.530 -1.347 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.380 9.304 -0.585 1.00 0.00 H new ATOM 278 N GLU A 238 13.804 8.135 2.654 1.00 0.00 N ATOM 279 CA GLU A 238 12.908 8.815 3.586 1.00 0.00 C ATOM 280 C GLU A 238 13.121 10.329 3.583 1.00 0.00 C ATOM 281 O GLU A 238 12.202 11.082 3.900 1.00 0.00 O ATOM 282 CB GLU A 238 13.117 8.273 5.000 1.00 0.00 C ATOM 283 CG GLU A 238 12.684 6.813 5.135 1.00 0.00 C ATOM 284 CD GLU A 238 12.981 6.248 6.525 1.00 0.00 C ATOM 285 OE1 GLU A 238 14.150 6.299 6.983 1.00 0.00 O ATOM 286 OE2 GLU A 238 12.046 5.708 7.162 1.00 0.00 O ATOM 0 H GLU A 238 14.447 7.474 3.090 1.00 0.00 H new ATOM 0 HA GLU A 238 11.887 8.620 3.259 1.00 0.00 H new ATOM 0 HB2 GLU A 238 14.169 8.363 5.269 1.00 0.00 H new ATOM 0 HB3 GLU A 238 12.554 8.883 5.707 1.00 0.00 H new ATOM 0 HG2 GLU A 238 11.616 6.732 4.933 1.00 0.00 H new ATOM 0 HG3 GLU A 238 13.197 6.213 4.384 1.00 0.00 H new ATOM 293 N GLU A 239 14.321 10.794 3.238 1.00 0.00 N ATOM 294 CA GLU A 239 14.658 12.207 3.219 1.00 0.00 C ATOM 295 C GLU A 239 14.214 12.877 1.907 1.00 0.00 C ATOM 296 O GLU A 239 14.132 14.105 1.824 1.00 0.00 O ATOM 297 CB GLU A 239 16.169 12.322 3.427 1.00 0.00 C ATOM 298 CG GLU A 239 16.571 13.647 4.072 1.00 0.00 C ATOM 299 CD GLU A 239 18.026 13.649 4.529 1.00 0.00 C ATOM 300 OE1 GLU A 239 18.938 13.810 3.686 1.00 0.00 O ATOM 301 OE2 GLU A 239 18.288 13.574 5.750 1.00 0.00 O ATOM 0 H GLU A 239 15.093 10.188 2.961 1.00 0.00 H new ATOM 0 HA GLU A 239 14.129 12.730 4.016 1.00 0.00 H new ATOM 0 HB2 GLU A 239 16.510 11.498 4.054 1.00 0.00 H new ATOM 0 HB3 GLU A 239 16.674 12.221 2.466 1.00 0.00 H new ATOM 0 HG2 GLU A 239 16.415 14.457 3.360 1.00 0.00 H new ATOM 0 HG3 GLU A 239 15.924 13.844 4.926 1.00 0.00 H new ATOM 308 N MET A 240 13.908 12.076 0.886 1.00 0.00 N ATOM 309 CA MET A 240 13.315 12.538 -0.364 1.00 0.00 C ATOM 310 C MET A 240 11.801 12.454 -0.225 1.00 0.00 C ATOM 311 O MET A 240 11.114 13.475 -0.259 1.00 0.00 O ATOM 312 CB MET A 240 13.782 11.684 -1.554 1.00 0.00 C ATOM 313 CG MET A 240 15.280 11.749 -1.892 1.00 0.00 C ATOM 314 SD MET A 240 15.850 13.082 -2.994 1.00 0.00 S ATOM 315 CE MET A 240 15.764 14.506 -1.895 1.00 0.00 C ATOM 0 H MET A 240 14.069 11.069 0.908 1.00 0.00 H new ATOM 0 HA MET A 240 13.629 13.564 -0.557 1.00 0.00 H new ATOM 0 HB2 MET A 240 13.521 10.645 -1.353 1.00 0.00 H new ATOM 0 HB3 MET A 240 13.219 11.989 -2.436 1.00 0.00 H new ATOM 0 HG2 MET A 240 15.831 11.832 -0.955 1.00 0.00 H new ATOM 0 HG3 MET A 240 15.562 10.798 -2.344 1.00 0.00 H new ATOM 0 HE1 MET A 240 16.547 15.217 -2.159 1.00 0.00 H new ATOM 0 HE2 MET A 240 14.790 14.985 -1.995 1.00 0.00 H new ATOM 0 HE3 MET A 240 15.904 14.179 -0.865 1.00 0.00 H new ATOM 325 N ASP A 241 11.286 11.233 -0.086 1.00 0.00 N ATOM 326 CA ASP A 241 9.873 10.937 -0.196 1.00 0.00 C ATOM 327 C ASP A 241 9.188 11.138 1.154 1.00 0.00 C ATOM 328 O ASP A 241 8.408 12.078 1.305 1.00 0.00 O ATOM 329 CB ASP A 241 9.631 9.524 -0.735 1.00 0.00 C ATOM 330 CG ASP A 241 8.155 9.434 -1.109 1.00 0.00 C ATOM 331 OD1 ASP A 241 7.315 9.159 -0.225 1.00 0.00 O ATOM 332 OD2 ASP A 241 7.827 9.766 -2.270 1.00 0.00 O ATOM 0 H ASP A 241 11.857 10.411 0.110 1.00 0.00 H new ATOM 0 HA ASP A 241 9.436 11.630 -0.915 1.00 0.00 H new ATOM 0 HB2 ASP A 241 10.261 9.330 -1.603 1.00 0.00 H new ATOM 0 HB3 ASP A 241 9.884 8.776 0.017 1.00 0.00 H new ATOM 337 N GLY A 242 9.519 10.323 2.157 1.00 0.00 N ATOM 338 CA GLY A 242 8.899 10.348 3.478 1.00 0.00 C ATOM 339 C GLY A 242 8.482 8.942 3.890 1.00 0.00 C ATOM 340 O GLY A 242 9.256 7.985 3.763 1.00 0.00 O ATOM 0 H GLY A 242 10.244 9.611 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 242 9.598 10.757 4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 242 8.029 11.005 3.467 1.00 0.00 H new ATOM 344 N GLU A 243 7.277 8.819 4.443 1.00 0.00 N ATOM 345 CA GLU A 243 6.664 7.548 4.764 1.00 0.00 C ATOM 346 C GLU A 243 6.269 6.834 3.471 1.00 0.00 C ATOM 347 O GLU A 243 5.550 7.393 2.634 1.00 0.00 O ATOM 348 CB GLU A 243 5.437 7.770 5.665 1.00 0.00 C ATOM 349 CG GLU A 243 5.726 7.396 7.127 1.00 0.00 C ATOM 350 CD GLU A 243 4.459 6.953 7.867 1.00 0.00 C ATOM 351 OE1 GLU A 243 4.040 5.785 7.671 1.00 0.00 O ATOM 352 OE2 GLU A 243 3.911 7.721 8.689 1.00 0.00 O ATOM 0 H GLU A 243 6.694 9.621 4.682 1.00 0.00 H new ATOM 0 HA GLU A 243 7.375 6.924 5.305 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.131 8.815 5.611 1.00 0.00 H new ATOM 0 HB3 GLU A 243 4.603 7.174 5.296 1.00 0.00 H new ATOM 0 HG2 GLU A 243 6.463 6.593 7.157 1.00 0.00 H new ATOM 0 HG3 GLU A 243 6.165 8.251 7.640 1.00 0.00 H new ATOM 359 N TRP A 244 6.727 5.588 3.338 1.00 0.00 N ATOM 360 CA TRP A 244 6.220 4.647 2.354 1.00 0.00 C ATOM 361 C TRP A 244 4.765 4.308 2.695 1.00 0.00 C ATOM 362 O TRP A 244 4.350 4.430 3.853 1.00 0.00 O ATOM 363 CB TRP A 244 7.103 3.389 2.384 1.00 0.00 C ATOM 364 CG TRP A 244 6.801 2.334 1.363 1.00 0.00 C ATOM 365 CD1 TRP A 244 6.938 2.476 0.027 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.350 0.960 1.572 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.594 1.295 -0.598 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.238 0.319 0.305 1.00 0.00 C ATOM 369 CE3 TRP A 244 6.071 0.174 2.708 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.851 -1.024 0.175 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.763 -1.193 2.599 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.618 -1.782 1.331 1.00 0.00 C ATOM 0 H TRP A 244 7.471 5.205 3.922 1.00 0.00 H new ATOM 0 HA TRP A 244 6.248 5.074 1.352 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.141 3.698 2.258 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.022 2.939 3.373 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.266 3.375 -0.474 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.602 1.161 -1.609 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.094 0.633 3.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.734 -1.468 -0.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.638 -1.791 3.490 1.00 0.00 H new ATOM 0 HH2 TRP A 244 5.327 -2.819 1.247 1.00 0.00 H new ATOM 383 N GLU A 245 4.013 3.804 1.721 1.00 0.00 N ATOM 384 CA GLU A 245 2.767 3.098 1.948 1.00 0.00 C ATOM 385 C GLU A 245 2.830 1.764 1.197 1.00 0.00 C ATOM 386 O GLU A 245 3.182 1.743 0.008 1.00 0.00 O ATOM 387 CB GLU A 245 1.549 3.889 1.463 1.00 0.00 C ATOM 388 CG GLU A 245 1.290 5.180 2.250 1.00 0.00 C ATOM 389 CD GLU A 245 -0.199 5.536 2.220 1.00 0.00 C ATOM 390 OE1 GLU A 245 -0.789 5.657 1.110 1.00 0.00 O ATOM 391 OE2 GLU A 245 -0.828 5.630 3.295 1.00 0.00 O ATOM 0 H GLU A 245 4.262 3.879 0.735 1.00 0.00 H new ATOM 0 HA GLU A 245 2.650 2.950 3.022 1.00 0.00 H new ATOM 0 HB2 GLU A 245 1.686 4.138 0.411 1.00 0.00 H new ATOM 0 HB3 GLU A 245 0.666 3.253 1.528 1.00 0.00 H new ATOM 0 HG2 GLU A 245 1.620 5.057 3.282 1.00 0.00 H new ATOM 0 HG3 GLU A 245 1.874 5.996 1.824 1.00 0.00 H new ATOM 398 N PRO A 246 2.462 0.645 1.838 1.00 0.00 N ATOM 399 CA PRO A 246 2.256 -0.609 1.139 1.00 0.00 C ATOM 400 C PRO A 246 1.094 -0.505 0.135 1.00 0.00 C ATOM 401 O PRO A 246 0.258 0.400 0.240 1.00 0.00 O ATOM 402 CB PRO A 246 2.011 -1.666 2.219 1.00 0.00 C ATOM 403 CG PRO A 246 1.682 -0.891 3.495 1.00 0.00 C ATOM 404 CD PRO A 246 2.176 0.528 3.255 1.00 0.00 C ATOM 0 HA PRO A 246 3.124 -0.880 0.538 1.00 0.00 H new ATOM 0 HB2 PRO A 246 1.190 -2.327 1.940 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.891 -2.293 2.359 1.00 0.00 H new ATOM 0 HG2 PRO A 246 0.611 -0.904 3.695 1.00 0.00 H new ATOM 0 HG3 PRO A 246 2.173 -1.335 4.360 1.00 0.00 H new ATOM 0 HD2 PRO A 246 1.422 1.255 3.557 1.00 0.00 H new ATOM 0 HD3 PRO A 246 3.069 0.730 3.846 1.00 0.00 H new ATOM 412 N PRO A 247 1.038 -1.411 -0.854 1.00 0.00 N ATOM 413 CA PRO A 247 -0.026 -1.449 -1.842 1.00 0.00 C ATOM 414 C PRO A 247 -1.345 -1.926 -1.249 1.00 0.00 C ATOM 415 O PRO A 247 -1.451 -2.191 -0.052 1.00 0.00 O ATOM 416 CB PRO A 247 0.441 -2.406 -2.935 1.00 0.00 C ATOM 417 CG PRO A 247 1.487 -3.292 -2.256 1.00 0.00 C ATOM 418 CD PRO A 247 1.965 -2.507 -1.041 1.00 0.00 C ATOM 0 HA PRO A 247 -0.215 -0.448 -2.229 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.388 -2.998 -3.323 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.869 -1.865 -3.779 1.00 0.00 H new ATOM 0 HG2 PRO A 247 1.057 -4.249 -1.960 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.314 -3.510 -2.932 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.993 -3.144 -0.157 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.977 -2.134 -1.197 1.00 0.00 H new ATOM 426 N VAL A 248 -2.345 -2.067 -2.112 1.00 0.00 N ATOM 427 CA VAL A 248 -3.665 -2.513 -1.774 1.00 0.00 C ATOM 428 C VAL A 248 -4.087 -3.680 -2.658 1.00 0.00 C ATOM 429 O VAL A 248 -3.466 -3.983 -3.679 1.00 0.00 O ATOM 430 CB VAL A 248 -4.617 -1.323 -1.897 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.339 -0.293 -0.800 1.00 0.00 C ATOM 432 CG2 VAL A 248 -4.603 -0.601 -3.254 1.00 0.00 C ATOM 0 H VAL A 248 -2.239 -1.861 -3.105 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.689 -2.883 -0.749 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.607 -1.767 -1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.027 0.546 -0.906 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.478 -0.756 0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.314 0.066 -0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.313 0.226 -3.234 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -3.603 -0.215 -3.451 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -4.883 -1.301 -4.041 1.00 0.00 H new ATOM 442 N ILE A 249 -5.175 -4.319 -2.248 1.00 0.00 N ATOM 443 CA ILE A 249 -5.786 -5.492 -2.810 1.00 0.00 C ATOM 444 C ILE A 249 -7.286 -5.151 -2.880 1.00 0.00 C ATOM 445 O ILE A 249 -7.803 -4.342 -2.091 1.00 0.00 O ATOM 446 CB ILE A 249 -5.418 -6.749 -1.954 1.00 0.00 C ATOM 447 CG1 ILE A 249 -6.304 -6.988 -0.707 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.947 -6.722 -1.462 1.00 0.00 C ATOM 449 CD1 ILE A 249 -6.391 -8.467 -0.308 1.00 0.00 C ATOM 0 H ILE A 249 -5.693 -3.988 -1.434 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.435 -5.754 -3.808 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.590 -7.564 -2.657 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -5.906 -6.414 0.130 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -7.308 -6.611 -0.903 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.744 -7.616 -0.873 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.277 -6.693 -2.321 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.786 -5.838 -0.846 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -7.026 -8.570 0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -6.816 -9.041 -1.131 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -5.393 -8.842 -0.081 1.00 0.00 H new ATOM 461 N GLN A 250 -8.010 -5.787 -3.799 1.00 0.00 N ATOM 462 CA GLN A 250 -9.471 -5.758 -3.772 1.00 0.00 C ATOM 463 C GLN A 250 -9.906 -6.411 -2.462 1.00 0.00 C ATOM 464 O GLN A 250 -9.406 -7.492 -2.135 1.00 0.00 O ATOM 465 CB GLN A 250 -10.058 -6.530 -4.965 1.00 0.00 C ATOM 466 CG GLN A 250 -9.971 -5.763 -6.289 1.00 0.00 C ATOM 467 CD GLN A 250 -11.065 -4.703 -6.385 1.00 0.00 C ATOM 468 OE1 GLN A 250 -10.837 -3.527 -6.115 1.00 0.00 O ATOM 469 NE2 GLN A 250 -12.269 -5.100 -6.755 1.00 0.00 N ATOM 0 H GLN A 250 -7.611 -6.326 -4.568 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.831 -4.731 -3.841 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -9.532 -7.479 -5.068 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -11.102 -6.765 -4.758 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -8.993 -5.289 -6.374 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -10.061 -6.459 -7.123 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -12.437 -6.082 -6.975 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -13.031 -4.425 -6.821 1.00 0.00 H new ATOM 478 N ASN A 251 -10.822 -5.784 -1.720 1.00 0.00 N ATOM 479 CA ASN A 251 -11.404 -6.425 -0.548 1.00 0.00 C ATOM 480 C ASN A 251 -12.227 -7.634 -1.014 1.00 0.00 C ATOM 481 O ASN A 251 -13.210 -7.432 -1.726 1.00 0.00 O ATOM 482 CB ASN A 251 -12.309 -5.457 0.218 1.00 0.00 C ATOM 483 CG ASN A 251 -13.067 -6.140 1.368 1.00 0.00 C ATOM 484 OD1 ASN A 251 -12.801 -7.262 1.791 1.00 0.00 O ATOM 485 ND2 ASN A 251 -14.066 -5.482 1.910 1.00 0.00 N ATOM 0 H ASN A 251 -11.171 -4.844 -1.910 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.602 -6.738 0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.706 -4.642 0.619 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -13.027 -5.013 -0.472 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -14.604 -5.904 2.667 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -14.304 -4.549 1.574 1.00 0.00 H new ATOM 492 N PRO A 252 -11.894 -8.872 -0.620 1.00 0.00 N ATOM 493 CA PRO A 252 -12.625 -10.057 -1.041 1.00 0.00 C ATOM 494 C PRO A 252 -14.087 -10.075 -0.593 1.00 0.00 C ATOM 495 O PRO A 252 -14.886 -10.746 -1.246 1.00 0.00 O ATOM 496 CB PRO A 252 -11.853 -11.243 -0.462 1.00 0.00 C ATOM 497 CG PRO A 252 -11.059 -10.654 0.699 1.00 0.00 C ATOM 498 CD PRO A 252 -10.793 -9.227 0.251 1.00 0.00 C ATOM 0 HA PRO A 252 -12.683 -10.088 -2.129 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -12.528 -12.028 -0.123 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -11.194 -11.689 -1.207 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -11.625 -10.685 1.630 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -10.132 -11.201 0.871 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.739 -8.553 1.106 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -9.841 -9.154 -0.274 1.00 0.00 H new ATOM 506 N GLU A 253 -14.437 -9.367 0.483 1.00 0.00 N ATOM 507 CA GLU A 253 -15.788 -9.330 1.030 1.00 0.00 C ATOM 508 C GLU A 253 -16.613 -8.198 0.401 1.00 0.00 C ATOM 509 O GLU A 253 -17.841 -8.217 0.481 1.00 0.00 O ATOM 510 CB GLU A 253 -15.672 -9.143 2.555 1.00 0.00 C ATOM 511 CG GLU A 253 -16.649 -9.988 3.386 1.00 0.00 C ATOM 512 CD GLU A 253 -18.120 -9.626 3.202 1.00 0.00 C ATOM 513 OE1 GLU A 253 -18.504 -8.483 3.513 1.00 0.00 O ATOM 514 OE2 GLU A 253 -18.918 -10.507 2.790 1.00 0.00 O ATOM 0 H GLU A 253 -13.775 -8.794 1.006 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.307 -10.261 0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -14.654 -9.386 2.860 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -15.833 -8.091 2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -16.512 -11.038 3.126 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -16.392 -9.884 4.440 1.00 0.00 H new