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= -0.248 X(o=-0.25,f=0) USER MOD Single : A 231 LYS NZ :NH3+ -143:sc= 0.214 (180deg=-0.012) USER MOD Single : A 232 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 240 MET CE :methyl -176:sc=-0.000272 (180deg=-0.0211) USER MOD Single : A 250 GLN : amide:sc= -0.34 X(o=-0.34,f=-0.7) USER MOD Single : A 251 ASN : amide:sc= 1.21 K(o=1.2,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -14.345 -1.989 4.435 1.00 0.00 N ATOM 31 CA PRO A 222 -14.023 -0.976 3.445 1.00 0.00 C ATOM 32 C PRO A 222 -14.071 -1.565 2.039 1.00 0.00 C ATOM 33 O PRO A 222 -14.320 -2.760 1.847 1.00 0.00 O ATOM 34 CB PRO A 222 -12.629 -0.451 3.786 1.00 0.00 C ATOM 35 CG PRO A 222 -12.039 -1.471 4.753 1.00 0.00 C ATOM 36 CD PRO A 222 -13.135 -2.478 5.064 1.00 0.00 C ATOM 0 HA PRO A 222 -14.748 -0.162 3.464 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -12.015 -0.357 2.891 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.682 0.538 4.242 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -11.175 -1.967 4.310 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.694 -0.983 5.665 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -12.873 -3.465 4.682 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -13.273 -2.579 6.141 1.00 0.00 H new ATOM 44 N GLU A 223 -13.799 -0.724 1.049 1.00 0.00 N ATOM 45 CA GLU A 223 -13.875 -1.085 -0.344 1.00 0.00 C ATOM 46 C GLU A 223 -12.672 -1.926 -0.770 1.00 0.00 C ATOM 47 O GLU A 223 -12.802 -2.814 -1.613 1.00 0.00 O ATOM 48 CB GLU A 223 -14.009 0.202 -1.162 1.00 0.00 C ATOM 49 CG GLU A 223 -12.935 1.270 -0.910 1.00 0.00 C ATOM 50 CD GLU A 223 -13.239 2.172 0.279 1.00 0.00 C ATOM 51 OE1 GLU A 223 -14.089 3.079 0.154 1.00 0.00 O ATOM 52 OE2 GLU A 223 -12.619 1.950 1.345 1.00 0.00 O ATOM 0 H GLU A 223 -13.515 0.243 1.204 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.748 -1.713 -0.522 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -13.993 -0.059 -2.220 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.986 0.640 -0.957 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -11.976 0.778 -0.746 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -12.829 1.885 -1.804 1.00 0.00 H new ATOM 59 N HIS A 224 -11.512 -1.693 -0.152 1.00 0.00 N ATOM 60 CA HIS A 224 -10.247 -2.339 -0.451 1.00 0.00 C ATOM 61 C HIS A 224 -9.656 -2.852 0.861 1.00 0.00 C ATOM 62 O HIS A 224 -10.129 -2.537 1.961 1.00 0.00 O ATOM 63 CB HIS A 224 -9.282 -1.370 -1.166 1.00 0.00 C ATOM 64 CG HIS A 224 -9.865 -0.635 -2.353 1.00 0.00 C ATOM 65 ND1 HIS A 224 -9.631 0.679 -2.682 1.00 0.00 N ATOM 66 CD2 HIS A 224 -10.745 -1.129 -3.274 1.00 0.00 C ATOM 67 CE1 HIS A 224 -10.386 0.985 -3.747 1.00 0.00 C ATOM 68 NE2 HIS A 224 -11.093 -0.088 -4.145 1.00 0.00 N ATOM 0 H HIS A 224 -11.433 -1.015 0.606 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.406 -3.174 -1.133 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -8.929 -0.635 -0.442 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.410 -1.932 -1.500 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -11.109 -2.145 -3.322 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -10.421 1.956 -4.219 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -11.750 -0.134 -4.924 1.00 0.00 H new ATOM 76 N ILE A 225 -8.630 -3.680 0.739 1.00 0.00 N ATOM 77 CA ILE A 225 -7.795 -4.165 1.825 1.00 0.00 C ATOM 78 C ILE A 225 -6.367 -3.750 1.438 1.00 0.00 C ATOM 79 O ILE A 225 -6.092 -3.646 0.243 1.00 0.00 O ATOM 80 CB ILE A 225 -8.103 -5.658 2.025 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.508 -5.705 2.665 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.070 -6.434 2.853 1.00 0.00 C ATOM 83 CD1 ILE A 225 -9.864 -7.062 3.237 1.00 0.00 C ATOM 0 H ILE A 225 -8.343 -4.050 -0.167 1.00 0.00 H new ATOM 0 HA ILE A 225 -7.971 -3.746 2.816 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.061 -6.167 1.062 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.563 -4.959 3.458 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.250 -5.429 1.916 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.379 -7.476 2.936 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.098 -6.381 2.363 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -6.999 -5.996 3.849 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -10.863 -7.023 3.670 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -9.841 -7.809 2.443 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.144 -7.332 4.010 1.00 0.00 H new ATOM 95 N PRO A 226 -5.468 -3.434 2.380 1.00 0.00 N ATOM 96 CA PRO A 226 -4.105 -3.081 2.027 1.00 0.00 C ATOM 97 C PRO A 226 -3.347 -4.337 1.615 1.00 0.00 C ATOM 98 O PRO A 226 -3.859 -5.447 1.732 1.00 0.00 O ATOM 99 CB PRO A 226 -3.537 -2.393 3.257 1.00 0.00 C ATOM 100 CG PRO A 226 -4.337 -2.980 4.422 1.00 0.00 C ATOM 101 CD PRO A 226 -5.615 -3.555 3.818 1.00 0.00 C ATOM 0 HA PRO A 226 -4.031 -2.409 1.172 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.471 -2.591 3.367 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -3.656 -1.311 3.198 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -3.766 -3.755 4.934 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -4.567 -2.213 5.161 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -5.750 -4.596 4.110 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.491 -3.010 4.168 1.00 0.00 H new ATOM 109 N ASP A 227 -2.120 -4.171 1.140 1.00 0.00 N ATOM 110 CA ASP A 227 -1.224 -5.286 0.873 1.00 0.00 C ATOM 111 C ASP A 227 -0.264 -5.375 2.065 1.00 0.00 C ATOM 112 O ASP A 227 0.662 -4.567 2.170 1.00 0.00 O ATOM 113 CB ASP A 227 -0.508 -5.109 -0.469 1.00 0.00 C ATOM 114 CG ASP A 227 0.333 -6.348 -0.819 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.568 -7.231 0.037 1.00 0.00 O ATOM 116 OD2 ASP A 227 0.759 -6.479 -1.996 1.00 0.00 O ATOM 0 H ASP A 227 -1.718 -3.258 0.929 1.00 0.00 H new ATOM 0 HA ASP A 227 -1.769 -6.225 0.777 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.242 -4.931 -1.255 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.135 -4.230 -0.428 1.00 0.00 H new ATOM 121 N PRO A 228 -0.510 -6.277 3.029 1.00 0.00 N ATOM 122 CA PRO A 228 0.294 -6.388 4.234 1.00 0.00 C ATOM 123 C PRO A 228 1.628 -7.080 3.966 1.00 0.00 C ATOM 124 O PRO A 228 2.596 -6.832 4.689 1.00 0.00 O ATOM 125 CB PRO A 228 -0.545 -7.235 5.189 1.00 0.00 C ATOM 126 CG PRO A 228 -1.308 -8.158 4.244 1.00 0.00 C ATOM 127 CD PRO A 228 -1.573 -7.266 3.037 1.00 0.00 C ATOM 0 HA PRO A 228 0.536 -5.404 4.635 1.00 0.00 H new ATOM 0 HB2 PRO A 228 0.078 -7.796 5.886 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.219 -6.622 5.787 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.721 -9.036 3.976 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.234 -8.518 4.691 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.572 -7.847 2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.550 -6.788 3.112 1.00 0.00 H new ATOM 135 N ASP A 229 1.671 -7.996 2.998 1.00 0.00 N ATOM 136 CA ASP A 229 2.872 -8.762 2.690 1.00 0.00 C ATOM 137 C ASP A 229 3.861 -7.888 1.929 1.00 0.00 C ATOM 138 O ASP A 229 5.073 -8.044 2.100 1.00 0.00 O ATOM 139 CB ASP A 229 2.531 -10.036 1.903 1.00 0.00 C ATOM 140 CG ASP A 229 3.184 -11.246 2.566 1.00 0.00 C ATOM 141 OD1 ASP A 229 4.354 -11.539 2.266 1.00 0.00 O ATOM 142 OD2 ASP A 229 2.522 -11.868 3.440 1.00 0.00 O ATOM 0 H ASP A 229 0.872 -8.226 2.407 1.00 0.00 H new ATOM 0 HA ASP A 229 3.336 -9.077 3.625 1.00 0.00 H new ATOM 0 HB2 ASP A 229 1.450 -10.171 1.863 1.00 0.00 H new ATOM 0 HB3 ASP A 229 2.878 -9.942 0.874 1.00 0.00 H new ATOM 147 N ALA A 230 3.349 -6.932 1.139 1.00 0.00 N ATOM 148 CA ALA A 230 4.163 -5.899 0.526 1.00 0.00 C ATOM 149 C ALA A 230 4.931 -5.145 1.606 1.00 0.00 C ATOM 150 O ALA A 230 4.345 -4.586 2.542 1.00 0.00 O ATOM 151 CB ALA A 230 3.313 -4.935 -0.302 1.00 0.00 C ATOM 0 H ALA A 230 2.357 -6.863 0.914 1.00 0.00 H new ATOM 0 HA ALA A 230 4.870 -6.375 -0.153 1.00 0.00 H new ATOM 0 HB1 ALA A 230 3.955 -4.174 -0.747 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.803 -5.486 -1.092 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.575 -4.456 0.341 1.00 0.00 H new ATOM 157 N LYS A 231 6.255 -5.135 1.478 1.00 0.00 N ATOM 158 CA LYS A 231 7.145 -4.490 2.426 1.00 0.00 C ATOM 159 C LYS A 231 7.734 -3.249 1.799 1.00 0.00 C ATOM 160 O LYS A 231 7.989 -3.219 0.593 1.00 0.00 O ATOM 161 CB LYS A 231 8.244 -5.453 2.896 1.00 0.00 C ATOM 162 CG LYS A 231 9.087 -6.046 1.755 1.00 0.00 C ATOM 163 CD LYS A 231 10.279 -6.836 2.296 1.00 0.00 C ATOM 164 CE LYS A 231 11.408 -5.950 2.834 1.00 0.00 C ATOM 165 NZ LYS A 231 12.147 -5.266 1.755 1.00 0.00 N ATOM 0 H LYS A 231 6.742 -5.582 0.701 1.00 0.00 H new ATOM 0 HA LYS A 231 6.574 -4.201 3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 231 8.904 -4.926 3.585 1.00 0.00 H new ATOM 0 HB3 LYS A 231 7.784 -6.268 3.455 1.00 0.00 H new ATOM 0 HG2 LYS A 231 8.465 -6.698 1.141 1.00 0.00 H new ATOM 0 HG3 LYS A 231 9.443 -5.244 1.109 1.00 0.00 H new ATOM 0 HD2 LYS A 231 9.936 -7.496 3.092 1.00 0.00 H new ATOM 0 HD3 LYS A 231 10.673 -7.471 1.503 1.00 0.00 H new ATOM 0 HE2 LYS A 231 10.991 -5.207 3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 231 12.100 -6.560 3.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 13.157 -5.221 2.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 12.030 -5.793 0.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 11.776 -4.302 1.637 1.00 0.00 H new ATOM 179 N LYS A 232 8.017 -2.257 2.640 1.00 0.00 N ATOM 180 CA LYS A 232 8.747 -1.078 2.216 1.00 0.00 C ATOM 181 C LYS A 232 10.046 -1.450 1.485 1.00 0.00 C ATOM 182 O LYS A 232 10.670 -2.471 1.822 1.00 0.00 O ATOM 183 CB LYS A 232 8.987 -0.148 3.411 1.00 0.00 C ATOM 184 CG LYS A 232 9.899 -0.779 4.463 1.00 0.00 C ATOM 185 CD LYS A 232 10.289 0.204 5.563 1.00 0.00 C ATOM 186 CE LYS A 232 9.124 0.934 6.242 1.00 0.00 C ATOM 187 NZ LYS A 232 8.188 0.037 6.951 1.00 0.00 N ATOM 0 H LYS A 232 7.747 -2.252 3.624 1.00 0.00 H new ATOM 0 HA LYS A 232 8.141 -0.533 1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.431 0.784 3.060 1.00 0.00 H new ATOM 0 HB3 LYS A 232 8.031 0.107 3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 232 9.395 -1.637 4.909 1.00 0.00 H new ATOM 0 HG3 LYS A 232 10.801 -1.155 3.979 1.00 0.00 H new ATOM 0 HD2 LYS A 232 10.850 -0.336 6.326 1.00 0.00 H new ATOM 0 HD3 LYS A 232 10.963 0.948 5.138 1.00 0.00 H new ATOM 0 HE2 LYS A 232 9.525 1.658 6.951 1.00 0.00 H new ATOM 0 HE3 LYS A 232 8.572 1.497 5.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 7.428 0.600 7.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 7.776 -0.639 6.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 8.700 -0.483 7.693 1.00 0.00 H new ATOM 201 N PRO A 233 10.480 -0.618 0.526 1.00 0.00 N ATOM 202 CA PRO A 233 11.691 -0.839 -0.244 1.00 0.00 C ATOM 203 C PRO A 233 12.901 -0.904 0.678 1.00 0.00 C ATOM 204 O PRO A 233 13.021 -0.154 1.648 1.00 0.00 O ATOM 205 CB PRO A 233 11.813 0.327 -1.230 1.00 0.00 C ATOM 206 CG PRO A 233 10.454 1.019 -1.163 1.00 0.00 C ATOM 207 CD PRO A 233 9.911 0.677 0.215 1.00 0.00 C ATOM 0 HA PRO A 233 11.647 -1.787 -0.780 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.619 1.004 -0.948 1.00 0.00 H new ATOM 0 HB3 PRO A 233 12.031 -0.025 -2.238 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.552 2.097 -1.293 1.00 0.00 H new ATOM 0 HG3 PRO A 233 9.789 0.662 -1.950 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.203 1.425 0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 233 8.822 0.640 0.213 1.00 0.00 H new ATOM 215 N GLU A 234 13.853 -1.759 0.338 1.00 0.00 N ATOM 216 CA GLU A 234 15.152 -1.800 0.998 1.00 0.00 C ATOM 217 C GLU A 234 16.012 -0.599 0.577 1.00 0.00 C ATOM 218 O GLU A 234 16.963 -0.221 1.260 1.00 0.00 O ATOM 219 CB GLU A 234 15.832 -3.123 0.627 1.00 0.00 C ATOM 220 CG GLU A 234 16.320 -3.854 1.875 1.00 0.00 C ATOM 221 CD GLU A 234 17.229 -5.004 1.470 1.00 0.00 C ATOM 222 OE1 GLU A 234 16.737 -6.067 1.028 1.00 0.00 O ATOM 223 OE2 GLU A 234 18.467 -4.866 1.554 1.00 0.00 O ATOM 0 H GLU A 234 13.747 -2.448 -0.407 1.00 0.00 H new ATOM 0 HA GLU A 234 15.027 -1.741 2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 234 15.132 -3.755 0.081 1.00 0.00 H new ATOM 0 HB3 GLU A 234 16.673 -2.930 -0.038 1.00 0.00 H new ATOM 0 HG2 GLU A 234 16.857 -3.164 2.526 1.00 0.00 H new ATOM 0 HG3 GLU A 234 15.470 -4.232 2.443 1.00 0.00 H new ATOM 230 N ASP A 235 15.653 0.029 -0.540 1.00 0.00 N ATOM 231 CA ASP A 235 16.344 1.154 -1.169 1.00 0.00 C ATOM 232 C ASP A 235 15.625 2.479 -0.860 1.00 0.00 C ATOM 233 O ASP A 235 15.877 3.500 -1.505 1.00 0.00 O ATOM 234 CB ASP A 235 16.403 0.870 -2.677 1.00 0.00 C ATOM 235 CG ASP A 235 17.706 1.301 -3.344 1.00 0.00 C ATOM 236 OD1 ASP A 235 18.780 0.795 -2.943 1.00 0.00 O ATOM 237 OD2 ASP A 235 17.631 1.916 -4.432 1.00 0.00 O ATOM 0 H ASP A 235 14.822 -0.250 -1.062 1.00 0.00 H new ATOM 0 HA ASP A 235 17.355 1.259 -0.775 1.00 0.00 H new ATOM 0 HB2 ASP A 235 16.260 -0.198 -2.840 1.00 0.00 H new ATOM 0 HB3 ASP A 235 15.572 1.380 -3.164 1.00 0.00 H new ATOM 242 N TRP A 236 14.660 2.446 0.073 1.00 0.00 N ATOM 243 CA TRP A 236 13.783 3.556 0.410 1.00 0.00 C ATOM 244 C TRP A 236 14.571 4.700 1.020 1.00 0.00 C ATOM 245 O TRP A 236 15.534 4.484 1.767 1.00 0.00 O ATOM 246 CB TRP A 236 12.680 3.123 1.385 1.00 0.00 C ATOM 247 CG TRP A 236 11.632 4.171 1.609 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.368 4.819 2.766 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.761 4.777 0.608 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.379 5.755 2.543 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.942 5.750 1.241 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.614 4.637 -0.787 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.973 6.484 0.547 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.624 5.337 -1.499 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.793 6.249 -0.825 1.00 0.00 C ATOM 0 H TRP A 236 14.470 1.611 0.628 1.00 0.00 H new ATOM 0 HA TRP A 236 13.318 3.891 -0.517 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.203 2.220 1.003 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.133 2.864 2.342 1.00 0.00 H new ATOM 0 HD1 TRP A 236 11.853 4.634 3.713 1.00 0.00 H new ATOM 0 HE1 TRP A 236 10.014 6.379 3.263 1.00 0.00 H new ATOM 0 HE3 TRP A 236 11.279 3.975 -1.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.372 7.221 1.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.502 5.175 -2.560 1.00 0.00 H new ATOM 0 HH2 TRP A 236 8.015 6.770 -1.364 1.00 0.00 H new ATOM 266 N ASP A 237 14.102 5.913 0.746 1.00 0.00 N ATOM 267 CA ASP A 237 14.752 7.144 1.130 1.00 0.00 C ATOM 268 C ASP A 237 13.781 8.012 1.926 1.00 0.00 C ATOM 269 O ASP A 237 12.869 8.625 1.364 1.00 0.00 O ATOM 270 CB ASP A 237 15.205 7.910 -0.107 1.00 0.00 C ATOM 271 CG ASP A 237 16.323 8.872 0.266 1.00 0.00 C ATOM 272 OD1 ASP A 237 16.170 9.608 1.261 1.00 0.00 O ATOM 273 OD2 ASP A 237 17.337 8.891 -0.470 1.00 0.00 O ATOM 0 H ASP A 237 13.232 6.062 0.235 1.00 0.00 H new ATOM 0 HA ASP A 237 15.621 6.903 1.742 1.00 0.00 H new ATOM 0 HB2 ASP A 237 15.551 7.214 -0.871 1.00 0.00 H new ATOM 0 HB3 ASP A 237 14.366 8.460 -0.533 1.00 0.00 H new ATOM 278 N GLU A 238 13.939 8.046 3.244 1.00 0.00 N ATOM 279 CA GLU A 238 13.063 8.841 4.094 1.00 0.00 C ATOM 280 C GLU A 238 13.474 10.326 4.109 1.00 0.00 C ATOM 281 O GLU A 238 12.788 11.154 4.718 1.00 0.00 O ATOM 282 CB GLU A 238 13.031 8.218 5.493 1.00 0.00 C ATOM 283 CG GLU A 238 12.314 6.865 5.461 1.00 0.00 C ATOM 284 CD GLU A 238 11.936 6.394 6.857 1.00 0.00 C ATOM 285 OE1 GLU A 238 11.042 7.019 7.476 1.00 0.00 O ATOM 286 OE2 GLU A 238 12.505 5.380 7.310 1.00 0.00 O ATOM 0 H GLU A 238 14.664 7.533 3.746 1.00 0.00 H new ATOM 0 HA GLU A 238 12.051 8.828 3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 238 14.048 8.089 5.863 1.00 0.00 H new ATOM 0 HB3 GLU A 238 12.523 8.889 6.185 1.00 0.00 H new ATOM 0 HG2 GLU A 238 11.416 6.944 4.848 1.00 0.00 H new ATOM 0 HG3 GLU A 238 12.958 6.123 4.989 1.00 0.00 H new ATOM 293 N GLU A 239 14.589 10.691 3.467 1.00 0.00 N ATOM 294 CA GLU A 239 15.033 12.061 3.263 1.00 0.00 C ATOM 295 C GLU A 239 14.469 12.608 1.946 1.00 0.00 C ATOM 296 O GLU A 239 14.055 13.768 1.862 1.00 0.00 O ATOM 297 CB GLU A 239 16.571 12.066 3.249 1.00 0.00 C ATOM 298 CG GLU A 239 17.121 13.329 3.909 1.00 0.00 C ATOM 299 CD GLU A 239 18.650 13.386 3.906 1.00 0.00 C ATOM 300 OE1 GLU A 239 19.328 12.389 3.575 1.00 0.00 O ATOM 301 OE2 GLU A 239 19.211 14.470 4.197 1.00 0.00 O ATOM 0 H GLU A 239 15.228 10.007 3.061 1.00 0.00 H new ATOM 0 HA GLU A 239 14.672 12.703 4.066 1.00 0.00 H new ATOM 0 HB2 GLU A 239 16.946 11.186 3.771 1.00 0.00 H new ATOM 0 HB3 GLU A 239 16.929 12.003 2.221 1.00 0.00 H new ATOM 0 HG2 GLU A 239 16.729 14.204 3.390 1.00 0.00 H new ATOM 0 HG3 GLU A 239 16.763 13.381 4.937 1.00 0.00 H new ATOM 308 N MET A 240 14.455 11.772 0.910 1.00 0.00 N ATOM 309 CA MET A 240 13.984 12.110 -0.423 1.00 0.00 C ATOM 310 C MET A 240 12.469 11.983 -0.491 1.00 0.00 C ATOM 311 O MET A 240 11.784 12.986 -0.718 1.00 0.00 O ATOM 312 CB MET A 240 14.691 11.244 -1.483 1.00 0.00 C ATOM 313 CG MET A 240 16.175 11.625 -1.586 1.00 0.00 C ATOM 314 SD MET A 240 16.535 13.010 -2.671 1.00 0.00 S ATOM 315 CE MET A 240 16.467 12.088 -4.224 1.00 0.00 C ATOM 0 H MET A 240 14.783 10.809 0.982 1.00 0.00 H new ATOM 0 HA MET A 240 14.235 13.148 -0.641 1.00 0.00 H new ATOM 0 HB2 MET A 240 14.597 10.190 -1.221 1.00 0.00 H new ATOM 0 HB3 MET A 240 14.207 11.376 -2.451 1.00 0.00 H new ATOM 0 HG2 MET A 240 16.543 11.861 -0.588 1.00 0.00 H new ATOM 0 HG3 MET A 240 16.733 10.756 -1.935 1.00 0.00 H new ATOM 0 HE1 MET A 240 16.735 12.747 -5.050 1.00 0.00 H new ATOM 0 HE2 MET A 240 17.167 11.254 -4.183 1.00 0.00 H new ATOM 0 HE3 MET A 240 15.457 11.707 -4.377 1.00 0.00 H new ATOM 325 N ASP A 241 11.965 10.756 -0.320 1.00 0.00 N ATOM 326 CA ASP A 241 10.606 10.391 -0.719 1.00 0.00 C ATOM 327 C ASP A 241 9.620 10.317 0.461 1.00 0.00 C ATOM 328 O ASP A 241 8.404 10.334 0.257 1.00 0.00 O ATOM 329 CB ASP A 241 10.613 9.053 -1.470 1.00 0.00 C ATOM 330 CG ASP A 241 9.784 9.104 -2.755 1.00 0.00 C ATOM 331 OD1 ASP A 241 8.538 9.107 -2.693 1.00 0.00 O ATOM 332 OD2 ASP A 241 10.384 9.144 -3.859 1.00 0.00 O ATOM 0 H ASP A 241 12.490 9.989 0.100 1.00 0.00 H new ATOM 0 HA ASP A 241 10.257 11.189 -1.374 1.00 0.00 H new ATOM 0 HB2 ASP A 241 11.640 8.781 -1.713 1.00 0.00 H new ATOM 0 HB3 ASP A 241 10.222 8.271 -0.819 1.00 0.00 H new ATOM 337 N GLY A 242 10.104 10.276 1.704 1.00 0.00 N ATOM 338 CA GLY A 242 9.293 10.472 2.903 1.00 0.00 C ATOM 339 C GLY A 242 8.670 9.182 3.428 1.00 0.00 C ATOM 340 O GLY A 242 9.359 8.172 3.579 1.00 0.00 O ATOM 0 H GLY A 242 11.088 10.102 1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 242 9.913 10.912 3.684 1.00 0.00 H new ATOM 0 HA3 GLY A 242 8.500 11.187 2.684 1.00 0.00 H new ATOM 344 N GLU A 243 7.403 9.226 3.842 1.00 0.00 N ATOM 345 CA GLU A 243 6.660 8.081 4.361 1.00 0.00 C ATOM 346 C GLU A 243 6.289 7.143 3.211 1.00 0.00 C ATOM 347 O GLU A 243 5.660 7.585 2.240 1.00 0.00 O ATOM 348 CB GLU A 243 5.374 8.579 5.042 1.00 0.00 C ATOM 349 CG GLU A 243 5.376 8.379 6.555 1.00 0.00 C ATOM 350 CD GLU A 243 4.194 9.123 7.176 1.00 0.00 C ATOM 351 OE1 GLU A 243 4.336 10.352 7.364 1.00 0.00 O ATOM 352 OE2 GLU A 243 3.119 8.502 7.378 1.00 0.00 O ATOM 0 H GLU A 243 6.852 10.084 3.824 1.00 0.00 H new ATOM 0 HA GLU A 243 7.278 7.545 5.081 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.242 9.638 4.823 1.00 0.00 H new ATOM 0 HB3 GLU A 243 4.519 8.056 4.614 1.00 0.00 H new ATOM 0 HG2 GLU A 243 5.314 7.317 6.791 1.00 0.00 H new ATOM 0 HG3 GLU A 243 6.311 8.745 6.978 1.00 0.00 H new ATOM 359 N TRP A 244 6.612 5.853 3.314 1.00 0.00 N ATOM 360 CA TRP A 244 6.075 4.849 2.402 1.00 0.00 C ATOM 361 C TRP A 244 4.715 4.361 2.920 1.00 0.00 C ATOM 362 O TRP A 244 4.544 4.167 4.130 1.00 0.00 O ATOM 363 CB TRP A 244 7.031 3.661 2.279 1.00 0.00 C ATOM 364 CG TRP A 244 6.700 2.730 1.156 1.00 0.00 C ATOM 365 CD1 TRP A 244 6.872 2.997 -0.157 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.147 1.383 1.218 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.453 1.915 -0.903 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.045 0.871 -0.107 1.00 0.00 C ATOM 369 CE3 TRP A 244 5.782 0.519 2.267 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.639 -0.444 -0.377 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.412 -0.814 2.014 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.340 -1.298 0.695 1.00 0.00 C ATOM 0 H TRP A 244 7.244 5.481 4.022 1.00 0.00 H new ATOM 0 HA TRP A 244 5.956 5.302 1.418 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.045 4.036 2.140 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.023 3.103 3.215 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.275 3.915 -0.560 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.447 1.892 -1.923 1.00 0.00 H new ATOM 0 HE3 TRP A 244 5.786 0.886 3.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.558 -0.794 -1.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.181 -1.472 2.839 1.00 0.00 H new ATOM 0 HH2 TRP A 244 5.056 -2.323 0.508 1.00 0.00 H new ATOM 383 N GLU A 245 3.778 4.076 2.015 1.00 0.00 N ATOM 384 CA GLU A 245 2.579 3.287 2.278 1.00 0.00 C ATOM 385 C GLU A 245 2.471 2.214 1.185 1.00 0.00 C ATOM 386 O GLU A 245 2.682 2.544 0.012 1.00 0.00 O ATOM 387 CB GLU A 245 1.327 4.186 2.412 1.00 0.00 C ATOM 388 CG GLU A 245 -0.012 3.557 1.967 1.00 0.00 C ATOM 389 CD GLU A 245 -1.213 3.996 2.803 1.00 0.00 C ATOM 390 OE1 GLU A 245 -1.883 4.999 2.478 1.00 0.00 O ATOM 391 OE2 GLU A 245 -1.547 3.280 3.780 1.00 0.00 O ATOM 0 H GLU A 245 3.837 4.399 1.049 1.00 0.00 H new ATOM 0 HA GLU A 245 2.648 2.781 3.241 1.00 0.00 H new ATOM 0 HB2 GLU A 245 1.233 4.491 3.454 1.00 0.00 H new ATOM 0 HB3 GLU A 245 1.491 5.092 1.829 1.00 0.00 H new ATOM 0 HG2 GLU A 245 -0.194 3.816 0.924 1.00 0.00 H new ATOM 0 HG3 GLU A 245 0.074 2.472 2.016 1.00 0.00 H new ATOM 398 N PRO A 246 2.137 0.960 1.556 1.00 0.00 N ATOM 399 CA PRO A 246 2.006 -0.149 0.618 1.00 0.00 C ATOM 400 C PRO A 246 0.812 0.007 -0.334 1.00 0.00 C ATOM 401 O PRO A 246 -0.033 0.891 -0.137 1.00 0.00 O ATOM 402 CB PRO A 246 1.870 -1.412 1.479 1.00 0.00 C ATOM 403 CG PRO A 246 1.415 -0.924 2.848 1.00 0.00 C ATOM 404 CD PRO A 246 1.902 0.518 2.927 1.00 0.00 C ATOM 0 HA PRO A 246 2.876 -0.193 -0.037 1.00 0.00 H new ATOM 0 HB2 PRO A 246 1.146 -2.104 1.049 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.819 -1.944 1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 246 0.331 -0.982 2.949 1.00 0.00 H new ATOM 0 HG3 PRO A 246 1.842 -1.530 3.647 1.00 0.00 H new ATOM 0 HD2 PRO A 246 1.160 1.150 3.415 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.816 0.585 3.517 1.00 0.00 H new ATOM 412 N PRO A 247 0.712 -0.867 -1.351 1.00 0.00 N ATOM 413 CA PRO A 247 -0.465 -0.960 -2.201 1.00 0.00 C ATOM 414 C PRO A 247 -1.673 -1.538 -1.459 1.00 0.00 C ATOM 415 O PRO A 247 -1.650 -1.753 -0.243 1.00 0.00 O ATOM 416 CB PRO A 247 -0.053 -1.824 -3.396 1.00 0.00 C ATOM 417 CG PRO A 247 1.170 -2.615 -2.932 1.00 0.00 C ATOM 418 CD PRO A 247 1.723 -1.846 -1.734 1.00 0.00 C ATOM 0 HA PRO A 247 -0.790 0.028 -2.526 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.861 -2.492 -3.694 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.185 -1.206 -4.262 1.00 0.00 H new ATOM 0 HG2 PRO A 247 0.896 -3.633 -2.653 1.00 0.00 H new ATOM 0 HG3 PRO A 247 1.913 -2.691 -3.726 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.937 -2.523 -0.907 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.660 -1.352 -1.992 1.00 0.00 H new ATOM 426 N VAL A 248 -2.742 -1.778 -2.218 1.00 0.00 N ATOM 427 CA VAL A 248 -3.986 -2.362 -1.799 1.00 0.00 C ATOM 428 C VAL A 248 -4.355 -3.526 -2.717 1.00 0.00 C ATOM 429 O VAL A 248 -3.715 -3.765 -3.745 1.00 0.00 O ATOM 430 CB VAL A 248 -5.052 -1.257 -1.808 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.740 -0.127 -0.813 1.00 0.00 C ATOM 432 CG2 VAL A 248 -5.314 -0.634 -3.191 1.00 0.00 C ATOM 0 H VAL A 248 -2.747 -1.547 -3.212 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.908 -2.770 -0.791 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.958 -1.780 -1.502 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.526 0.627 -0.861 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.689 -0.535 0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.783 0.329 -1.068 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -6.080 0.136 -3.104 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -4.394 -0.189 -3.570 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.654 -1.407 -3.880 1.00 0.00 H new ATOM 442 N ILE A 249 -5.394 -4.250 -2.328 1.00 0.00 N ATOM 443 CA ILE A 249 -5.862 -5.498 -2.876 1.00 0.00 C ATOM 444 C ILE A 249 -7.396 -5.369 -2.900 1.00 0.00 C ATOM 445 O ILE A 249 -8.010 -4.888 -1.941 1.00 0.00 O ATOM 446 CB ILE A 249 -5.280 -6.678 -2.037 1.00 0.00 C ATOM 447 CG1 ILE A 249 -5.946 -6.890 -0.658 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.765 -6.516 -1.765 1.00 0.00 C ATOM 449 CD1 ILE A 249 -6.930 -8.063 -0.635 1.00 0.00 C ATOM 0 H ILE A 249 -5.978 -3.944 -1.550 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.526 -5.716 -3.890 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.489 -7.541 -2.669 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -5.171 -7.060 0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -6.471 -5.979 -0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.408 -7.362 -1.178 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.227 -6.479 -2.712 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.591 -5.592 -1.213 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -7.362 -8.156 0.362 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -7.725 -7.885 -1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -6.405 -8.983 -0.891 1.00 0.00 H new ATOM 461 N GLN A 250 -8.036 -5.738 -4.012 1.00 0.00 N ATOM 462 CA GLN A 250 -9.493 -5.737 -4.122 1.00 0.00 C ATOM 463 C GLN A 250 -10.064 -6.652 -3.039 1.00 0.00 C ATOM 464 O GLN A 250 -9.678 -7.827 -2.954 1.00 0.00 O ATOM 465 CB GLN A 250 -9.950 -6.181 -5.525 1.00 0.00 C ATOM 466 CG GLN A 250 -10.424 -4.987 -6.364 1.00 0.00 C ATOM 467 CD GLN A 250 -11.640 -4.286 -5.746 1.00 0.00 C ATOM 468 OE1 GLN A 250 -12.474 -4.898 -5.088 1.00 0.00 O ATOM 469 NE2 GLN A 250 -11.748 -2.980 -5.897 1.00 0.00 N ATOM 0 H GLN A 250 -7.558 -6.045 -4.859 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.867 -4.723 -3.977 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -9.128 -6.682 -6.035 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -10.758 -6.907 -5.433 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -9.608 -4.271 -6.466 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -10.676 -5.329 -7.368 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -11.054 -2.471 -6.444 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -12.525 -2.479 -5.466 1.00 0.00 H new ATOM 478 N ASN A 251 -10.929 -6.093 -2.191 1.00 0.00 N ATOM 479 CA ASN A 251 -11.409 -6.727 -0.970 1.00 0.00 C ATOM 480 C ASN A 251 -12.284 -7.942 -1.319 1.00 0.00 C ATOM 481 O ASN A 251 -13.349 -7.749 -1.907 1.00 0.00 O ATOM 482 CB ASN A 251 -12.198 -5.698 -0.143 1.00 0.00 C ATOM 483 CG ASN A 251 -12.779 -6.240 1.160 1.00 0.00 C ATOM 484 OD1 ASN A 251 -12.716 -7.425 1.462 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.345 -5.391 1.997 1.00 0.00 N ATOM 0 H ASN A 251 -11.323 -5.164 -2.341 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.564 -7.079 -0.378 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.543 -4.858 0.088 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -13.012 -5.308 -0.754 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -13.724 -5.725 2.883 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -13.404 -4.401 1.757 1.00 0.00 H new ATOM 492 N PRO A 252 -11.907 -9.181 -0.941 1.00 0.00 N ATOM 493 CA PRO A 252 -12.686 -10.386 -1.236 1.00 0.00 C ATOM 494 C PRO A 252 -14.085 -10.377 -0.603 1.00 0.00 C ATOM 495 O PRO A 252 -14.943 -11.171 -0.992 1.00 0.00 O ATOM 496 CB PRO A 252 -11.841 -11.542 -0.690 1.00 0.00 C ATOM 497 CG PRO A 252 -10.998 -10.911 0.411 1.00 0.00 C ATOM 498 CD PRO A 252 -10.761 -9.500 -0.104 1.00 0.00 C ATOM 0 HA PRO A 252 -12.876 -10.468 -2.306 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -12.469 -12.343 -0.300 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -11.215 -11.978 -1.468 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -11.520 -10.909 1.368 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -10.062 -11.449 0.560 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.672 -8.793 0.721 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -9.834 -9.443 -0.674 1.00 0.00 H new ATOM 506 N GLU A 253 -14.328 -9.480 0.352 1.00 0.00 N ATOM 507 CA GLU A 253 -15.509 -9.412 1.186 1.00 0.00 C ATOM 508 C GLU A 253 -16.183 -8.031 1.090 1.00 0.00 C ATOM 509 O GLU A 253 -17.036 -7.709 1.926 1.00 0.00 O ATOM 510 CB GLU A 253 -15.099 -9.749 2.622 1.00 0.00 C ATOM 511 CG GLU A 253 -14.547 -11.159 2.826 1.00 0.00 C ATOM 512 CD GLU A 253 -14.388 -11.435 4.317 1.00 0.00 C ATOM 513 OE1 GLU A 253 -15.416 -11.693 4.985 1.00 0.00 O ATOM 514 OE2 GLU A 253 -13.268 -11.396 4.872 1.00 0.00 O ATOM 0 H GLU A 253 -13.660 -8.741 0.571 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.250 -10.134 0.843 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -14.346 -9.031 2.946 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -15.965 -9.618 3.271 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -15.219 -11.892 2.380 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -13.586 -11.260 2.322 1.00 0.00 H new