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 X(o=0,f=0) 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 -117:sc= 0 (180deg=-0.0087) USER MOD Single : A 250 GLN :FLIP amide:sc= 0 F(o=-0.69,f=0) USER MOD Single : A 251 ASN : amide:sc= 0.267 K(o=0.27,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -13.809 -1.691 4.161 1.00 0.00 N ATOM 31 CA PRO A 222 -13.771 -0.765 3.034 1.00 0.00 C ATOM 32 C PRO A 222 -13.858 -1.494 1.688 1.00 0.00 C ATOM 33 O PRO A 222 -13.770 -2.721 1.635 1.00 0.00 O ATOM 34 CB PRO A 222 -12.456 0.013 3.157 1.00 0.00 C ATOM 35 CG PRO A 222 -11.690 -0.610 4.325 1.00 0.00 C ATOM 36 CD PRO A 222 -12.493 -1.830 4.757 1.00 0.00 C ATOM 0 HA PRO A 222 -14.631 -0.096 3.062 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -11.878 -0.053 2.235 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.647 1.071 3.338 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -10.682 -0.894 4.022 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.588 0.099 5.146 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -12.011 -2.749 4.423 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -12.563 -1.883 5.843 1.00 0.00 H new ATOM 44 N GLU A 223 -13.965 -0.720 0.600 1.00 0.00 N ATOM 45 CA GLU A 223 -13.929 -1.211 -0.786 1.00 0.00 C ATOM 46 C GLU A 223 -12.627 -1.984 -1.067 1.00 0.00 C ATOM 47 O GLU A 223 -12.590 -2.905 -1.877 1.00 0.00 O ATOM 48 CB GLU A 223 -14.054 -0.063 -1.822 1.00 0.00 C ATOM 49 CG GLU A 223 -14.551 1.319 -1.361 1.00 0.00 C ATOM 50 CD GLU A 223 -15.996 1.384 -0.851 1.00 0.00 C ATOM 51 OE1 GLU A 223 -16.958 1.147 -1.610 1.00 0.00 O ATOM 52 OE2 GLU A 223 -16.174 1.822 0.313 1.00 0.00 O ATOM 0 H GLU A 223 -14.082 0.291 0.660 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.787 -1.874 -0.893 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -13.073 0.077 -2.276 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.724 -0.405 -2.611 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -13.892 1.673 -0.568 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -14.450 2.015 -2.194 1.00 0.00 H new ATOM 59 N HIS A 224 -11.540 -1.608 -0.390 1.00 0.00 N ATOM 60 CA HIS A 224 -10.210 -2.165 -0.563 1.00 0.00 C ATOM 61 C HIS A 224 -9.681 -2.588 0.810 1.00 0.00 C ATOM 62 O HIS A 224 -10.286 -2.282 1.840 1.00 0.00 O ATOM 63 CB HIS A 224 -9.297 -1.128 -1.240 1.00 0.00 C ATOM 64 CG HIS A 224 -9.914 -0.378 -2.399 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.002 0.990 -2.514 1.00 0.00 N ATOM 66 CD2 HIS A 224 -10.482 -0.917 -3.520 1.00 0.00 C ATOM 67 CE1 HIS A 224 -10.608 1.274 -3.677 1.00 0.00 C ATOM 68 NE2 HIS A 224 -10.928 0.140 -4.328 1.00 0.00 N ATOM 0 H HIS A 224 -11.571 -0.877 0.321 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.236 -3.042 -1.210 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -8.979 -0.404 -0.489 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.400 -1.635 -1.594 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -10.571 -1.970 -3.744 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -10.810 2.271 -4.039 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -11.400 0.064 -5.229 1.00 0.00 H new ATOM 76 N ILE A 225 -8.557 -3.293 0.821 1.00 0.00 N ATOM 77 CA ILE A 225 -7.830 -3.780 1.992 1.00 0.00 C ATOM 78 C ILE A 225 -6.365 -3.350 1.755 1.00 0.00 C ATOM 79 O ILE A 225 -5.998 -3.132 0.596 1.00 0.00 O ATOM 80 CB ILE A 225 -8.128 -5.290 2.116 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.583 -5.389 2.622 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.166 -6.097 3.000 1.00 0.00 C ATOM 83 CD1 ILE A 225 -9.965 -6.765 3.127 1.00 0.00 C ATOM 0 H ILE A 225 -8.095 -3.560 -0.048 1.00 0.00 H new ATOM 0 HA ILE A 225 -8.116 -3.373 2.962 1.00 0.00 H new ATOM 0 HB ILE A 225 -7.982 -5.751 1.139 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.728 -4.665 3.424 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.258 -5.109 1.813 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.474 -7.143 3.012 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.155 -6.021 2.601 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.186 -5.701 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -11.001 -6.754 3.465 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -9.853 -7.492 2.322 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.315 -7.041 3.958 1.00 0.00 H new ATOM 95 N PRO A 226 -5.531 -3.118 2.784 1.00 0.00 N ATOM 96 CA PRO A 226 -4.122 -2.795 2.574 1.00 0.00 C ATOM 97 C PRO A 226 -3.350 -4.060 2.202 1.00 0.00 C ATOM 98 O PRO A 226 -3.911 -5.152 2.200 1.00 0.00 O ATOM 99 CB PRO A 226 -3.652 -2.182 3.891 1.00 0.00 C ATOM 100 CG PRO A 226 -4.547 -2.825 4.954 1.00 0.00 C ATOM 101 CD PRO A 226 -5.788 -3.317 4.205 1.00 0.00 C ATOM 0 HA PRO A 226 -3.959 -2.098 1.752 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.599 -2.397 4.076 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -3.760 -1.097 3.885 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -4.036 -3.650 5.450 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -4.816 -2.106 5.728 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -5.977 -4.369 4.420 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.673 -2.764 4.519 1.00 0.00 H new ATOM 109 N ASP A 227 -2.060 -3.926 1.909 1.00 0.00 N ATOM 110 CA ASP A 227 -1.193 -5.072 1.684 1.00 0.00 C ATOM 111 C ASP A 227 -0.215 -5.191 2.858 1.00 0.00 C ATOM 112 O ASP A 227 0.871 -4.605 2.822 1.00 0.00 O ATOM 113 CB ASP A 227 -0.496 -4.975 0.330 1.00 0.00 C ATOM 114 CG ASP A 227 0.254 -6.273 0.004 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.145 -7.277 0.746 1.00 0.00 O ATOM 116 OD2 ASP A 227 0.889 -6.314 -1.077 1.00 0.00 O ATOM 0 H ASP A 227 -1.591 -3.025 1.822 1.00 0.00 H new ATOM 0 HA ASP A 227 -1.783 -5.988 1.644 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.232 -4.771 -0.448 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.203 -4.139 0.336 1.00 0.00 H new ATOM 121 N PRO A 228 -0.590 -5.898 3.940 1.00 0.00 N ATOM 122 CA PRO A 228 0.235 -6.038 5.134 1.00 0.00 C ATOM 123 C PRO A 228 1.442 -6.937 4.869 1.00 0.00 C ATOM 124 O PRO A 228 2.400 -6.946 5.649 1.00 0.00 O ATOM 125 CB PRO A 228 -0.689 -6.672 6.175 1.00 0.00 C ATOM 126 CG PRO A 228 -1.660 -7.508 5.349 1.00 0.00 C ATOM 127 CD PRO A 228 -1.797 -6.695 4.069 1.00 0.00 C ATOM 0 HA PRO A 228 0.637 -5.080 5.463 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.132 -7.289 6.880 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.212 -5.914 6.758 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -1.270 -8.507 5.154 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.618 -7.633 5.854 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.920 -7.351 3.207 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.679 -6.055 4.111 1.00 0.00 H new ATOM 135 N ASP A 229 1.392 -7.710 3.784 1.00 0.00 N ATOM 136 CA ASP A 229 2.463 -8.624 3.390 1.00 0.00 C ATOM 137 C ASP A 229 3.575 -7.925 2.602 1.00 0.00 C ATOM 138 O ASP A 229 4.645 -8.507 2.387 1.00 0.00 O ATOM 139 CB ASP A 229 1.889 -9.803 2.598 1.00 0.00 C ATOM 140 CG ASP A 229 2.875 -10.967 2.542 1.00 0.00 C ATOM 141 OD1 ASP A 229 3.398 -11.352 3.612 1.00 0.00 O ATOM 142 OD2 ASP A 229 3.087 -11.515 1.427 1.00 0.00 O ATOM 0 H ASP A 229 0.596 -7.719 3.146 1.00 0.00 H new ATOM 0 HA ASP A 229 2.921 -8.999 4.305 1.00 0.00 H new ATOM 0 HB2 ASP A 229 0.958 -10.134 3.058 1.00 0.00 H new ATOM 0 HB3 ASP A 229 1.647 -9.480 1.586 1.00 0.00 H new ATOM 147 N ALA A 230 3.346 -6.672 2.194 1.00 0.00 N ATOM 148 CA ALA A 230 4.286 -5.852 1.445 1.00 0.00 C ATOM 149 C ALA A 230 5.495 -5.444 2.299 1.00 0.00 C ATOM 150 O ALA A 230 5.430 -5.476 3.533 1.00 0.00 O ATOM 151 CB ALA A 230 3.543 -4.613 0.930 1.00 0.00 C ATOM 0 H ALA A 230 2.468 -6.190 2.386 1.00 0.00 H new ATOM 0 HA ALA A 230 4.676 -6.432 0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 230 4.231 -3.985 0.365 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.722 -4.924 0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 230 3.147 -4.049 1.775 1.00 0.00 H new ATOM 157 N LYS A 231 6.591 -5.027 1.658 1.00 0.00 N ATOM 158 CA LYS A 231 7.792 -4.500 2.314 1.00 0.00 C ATOM 159 C LYS A 231 8.300 -3.283 1.557 1.00 0.00 C ATOM 160 O LYS A 231 8.334 -3.308 0.325 1.00 0.00 O ATOM 161 CB LYS A 231 8.919 -5.550 2.345 1.00 0.00 C ATOM 162 CG LYS A 231 8.962 -6.392 3.604 1.00 0.00 C ATOM 163 CD LYS A 231 8.092 -7.636 3.544 1.00 0.00 C ATOM 164 CE LYS A 231 8.339 -8.281 4.895 1.00 0.00 C ATOM 165 NZ LYS A 231 7.246 -9.187 5.271 1.00 0.00 N ATOM 0 H LYS A 231 6.670 -5.047 0.641 1.00 0.00 H new ATOM 0 HA LYS A 231 7.520 -4.234 3.335 1.00 0.00 H new ATOM 0 HB2 LYS A 231 8.806 -6.211 1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 231 9.876 -5.040 2.232 1.00 0.00 H new ATOM 0 HG2 LYS A 231 9.993 -6.691 3.794 1.00 0.00 H new ATOM 0 HG3 LYS A 231 8.646 -5.780 4.449 1.00 0.00 H new ATOM 0 HD2 LYS A 231 7.040 -7.388 3.400 1.00 0.00 H new ATOM 0 HD3 LYS A 231 8.380 -8.293 2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 231 9.278 -8.834 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 231 8.447 -7.506 5.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 7.449 -9.609 6.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 6.355 -8.654 5.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 7.159 -9.940 4.559 1.00 0.00 H new ATOM 179 N LYS A 232 8.712 -2.244 2.293 1.00 0.00 N ATOM 180 CA LYS A 232 9.327 -1.051 1.715 1.00 0.00 C ATOM 181 C LYS A 232 10.506 -1.377 0.786 1.00 0.00 C ATOM 182 O LYS A 232 11.146 -2.417 0.967 1.00 0.00 O ATOM 183 CB LYS A 232 9.718 -0.041 2.808 1.00 0.00 C ATOM 184 CG LYS A 232 10.928 -0.450 3.652 1.00 0.00 C ATOM 185 CD LYS A 232 11.345 0.673 4.614 1.00 0.00 C ATOM 186 CE LYS A 232 10.266 1.087 5.625 1.00 0.00 C ATOM 187 NZ LYS A 232 9.996 0.035 6.626 1.00 0.00 N ATOM 0 H LYS A 232 8.626 -2.210 3.309 1.00 0.00 H new ATOM 0 HA LYS A 232 8.571 -0.583 1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.928 0.920 2.338 1.00 0.00 H new ATOM 0 HB3 LYS A 232 8.864 0.107 3.469 1.00 0.00 H new ATOM 0 HG2 LYS A 232 10.690 -1.349 4.221 1.00 0.00 H new ATOM 0 HG3 LYS A 232 11.763 -0.699 2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 232 12.232 0.353 5.161 1.00 0.00 H new ATOM 0 HD3 LYS A 232 11.629 1.547 4.028 1.00 0.00 H new ATOM 0 HE2 LYS A 232 10.581 1.997 6.135 1.00 0.00 H new ATOM 0 HE3 LYS A 232 9.345 1.322 5.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 9.261 0.363 7.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 9.669 -0.827 6.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 10.867 -0.173 7.155 1.00 0.00 H new ATOM 201 N PRO A 233 10.819 -0.496 -0.180 1.00 0.00 N ATOM 202 CA PRO A 233 11.939 -0.704 -1.082 1.00 0.00 C ATOM 203 C PRO A 233 13.278 -0.667 -0.346 1.00 0.00 C ATOM 204 O PRO A 233 13.495 0.131 0.568 1.00 0.00 O ATOM 205 CB PRO A 233 11.863 0.395 -2.144 1.00 0.00 C ATOM 206 CG PRO A 233 10.537 1.111 -1.908 1.00 0.00 C ATOM 207 CD PRO A 233 10.104 0.729 -0.500 1.00 0.00 C ATOM 0 HA PRO A 233 11.877 -1.692 -1.538 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.702 1.085 -2.053 1.00 0.00 H new ATOM 0 HB3 PRO A 233 11.906 -0.028 -3.148 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.654 2.191 -2.002 1.00 0.00 H new ATOM 0 HG3 PRO A 233 9.792 0.806 -2.643 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.346 1.519 0.211 1.00 0.00 H new ATOM 0 HD3 PRO A 233 9.026 0.576 -0.451 1.00 0.00 H new ATOM 215 N GLU A 234 14.229 -1.466 -0.822 1.00 0.00 N ATOM 216 CA GLU A 234 15.623 -1.417 -0.387 1.00 0.00 C ATOM 217 C GLU A 234 16.335 -0.166 -0.931 1.00 0.00 C ATOM 218 O GLU A 234 17.443 0.143 -0.498 1.00 0.00 O ATOM 219 CB GLU A 234 16.345 -2.688 -0.864 1.00 0.00 C ATOM 220 CG GLU A 234 17.036 -3.497 0.253 1.00 0.00 C ATOM 221 CD GLU A 234 18.529 -3.720 -0.011 1.00 0.00 C ATOM 222 OE1 GLU A 234 18.919 -4.015 -1.160 1.00 0.00 O ATOM 223 OE2 GLU A 234 19.336 -3.593 0.945 1.00 0.00 O ATOM 0 H GLU A 234 14.051 -2.177 -1.532 1.00 0.00 H new ATOM 0 HA GLU A 234 15.648 -1.364 0.701 1.00 0.00 H new ATOM 0 HB2 GLU A 234 15.623 -3.332 -1.366 1.00 0.00 H new ATOM 0 HB3 GLU A 234 17.093 -2.408 -1.606 1.00 0.00 H new ATOM 0 HG2 GLU A 234 16.914 -2.975 1.202 1.00 0.00 H new ATOM 0 HG3 GLU A 234 16.542 -4.463 0.355 1.00 0.00 H new ATOM 230 N ASP A 235 15.711 0.545 -1.875 1.00 0.00 N ATOM 231 CA ASP A 235 16.163 1.783 -2.506 1.00 0.00 C ATOM 232 C ASP A 235 15.139 2.894 -2.202 1.00 0.00 C ATOM 233 O ASP A 235 14.892 3.781 -3.019 1.00 0.00 O ATOM 234 CB ASP A 235 16.361 1.549 -4.018 1.00 0.00 C ATOM 235 CG ASP A 235 17.702 0.914 -4.384 1.00 0.00 C ATOM 236 OD1 ASP A 235 17.930 -0.261 -4.017 1.00 0.00 O ATOM 237 OD2 ASP A 235 18.478 1.513 -5.167 1.00 0.00 O ATOM 0 H ASP A 235 14.809 0.245 -2.244 1.00 0.00 H new ATOM 0 HA ASP A 235 17.126 2.100 -2.106 1.00 0.00 H new ATOM 0 HB2 ASP A 235 15.557 0.910 -4.383 1.00 0.00 H new ATOM 0 HB3 ASP A 235 16.270 2.503 -4.537 1.00 0.00 H new ATOM 242 N TRP A 236 14.426 2.793 -1.073 1.00 0.00 N ATOM 243 CA TRP A 236 13.622 3.869 -0.526 1.00 0.00 C ATOM 244 C TRP A 236 14.541 4.963 0.007 1.00 0.00 C ATOM 245 O TRP A 236 15.599 4.662 0.567 1.00 0.00 O ATOM 246 CB TRP A 236 12.733 3.315 0.592 1.00 0.00 C ATOM 247 CG TRP A 236 11.692 4.277 1.063 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.566 4.769 2.314 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.669 4.938 0.271 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.577 5.736 2.332 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.963 5.852 1.104 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.314 4.879 -1.090 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.930 6.659 0.610 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.283 5.693 -1.598 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.587 6.571 -0.748 1.00 0.00 C ATOM 0 H TRP A 236 14.398 1.942 -0.512 1.00 0.00 H new ATOM 0 HA TRP A 236 12.985 4.295 -1.301 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.243 2.407 0.239 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.361 3.031 1.436 1.00 0.00 H new ATOM 0 HD1 TRP A 236 12.147 4.456 3.169 1.00 0.00 H new ATOM 0 HE1 TRP A 236 10.333 6.293 3.151 1.00 0.00 H new ATOM 0 HE3 TRP A 236 10.837 4.203 -1.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.405 7.339 1.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.026 5.643 -2.646 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.786 7.179 -1.141 1.00 0.00 H new ATOM 266 N ASP A 237 14.114 6.217 -0.117 1.00 0.00 N ATOM 267 CA ASP A 237 14.968 7.374 0.093 1.00 0.00 C ATOM 268 C ASP A 237 14.226 8.317 1.032 1.00 0.00 C ATOM 269 O ASP A 237 13.556 9.248 0.593 1.00 0.00 O ATOM 270 CB ASP A 237 15.325 8.037 -1.252 1.00 0.00 C ATOM 271 CG ASP A 237 16.090 7.157 -2.244 1.00 0.00 C ATOM 272 OD1 ASP A 237 16.910 6.303 -1.838 1.00 0.00 O ATOM 273 OD2 ASP A 237 15.930 7.399 -3.462 1.00 0.00 O ATOM 0 H ASP A 237 13.155 6.457 -0.369 1.00 0.00 H new ATOM 0 HA ASP A 237 15.918 7.089 0.545 1.00 0.00 H new ATOM 0 HB2 ASP A 237 14.403 8.371 -1.727 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.920 8.927 -1.050 1.00 0.00 H new ATOM 278 N GLU A 238 14.279 8.044 2.336 1.00 0.00 N ATOM 279 CA GLU A 238 13.447 8.724 3.332 1.00 0.00 C ATOM 280 C GLU A 238 13.714 10.234 3.361 1.00 0.00 C ATOM 281 O GLU A 238 12.786 11.024 3.544 1.00 0.00 O ATOM 282 CB GLU A 238 13.676 8.087 4.712 1.00 0.00 C ATOM 283 CG GLU A 238 13.275 6.599 4.748 1.00 0.00 C ATOM 284 CD GLU A 238 13.556 5.922 6.094 1.00 0.00 C ATOM 285 OE1 GLU A 238 14.657 6.135 6.645 1.00 0.00 O ATOM 286 OE2 GLU A 238 12.686 5.134 6.550 1.00 0.00 O ATOM 0 H GLU A 238 14.903 7.342 2.734 1.00 0.00 H new ATOM 0 HA GLU A 238 12.401 8.599 3.054 1.00 0.00 H new ATOM 0 HB2 GLU A 238 14.727 8.184 4.983 1.00 0.00 H new ATOM 0 HB3 GLU A 238 13.102 8.633 5.461 1.00 0.00 H new ATOM 0 HG2 GLU A 238 12.212 6.512 4.521 1.00 0.00 H new ATOM 0 HG3 GLU A 238 13.813 6.067 3.963 1.00 0.00 H new ATOM 293 N GLU A 239 14.961 10.654 3.127 1.00 0.00 N ATOM 294 CA GLU A 239 15.342 12.064 3.113 1.00 0.00 C ATOM 295 C GLU A 239 14.819 12.795 1.866 1.00 0.00 C ATOM 296 O GLU A 239 14.965 14.013 1.751 1.00 0.00 O ATOM 297 CB GLU A 239 16.870 12.184 3.175 1.00 0.00 C ATOM 298 CG GLU A 239 17.320 13.434 3.947 1.00 0.00 C ATOM 299 CD GLU A 239 18.697 13.946 3.507 1.00 0.00 C ATOM 300 OE1 GLU A 239 18.866 14.304 2.317 1.00 0.00 O ATOM 301 OE2 GLU A 239 19.614 14.040 4.346 1.00 0.00 O ATOM 0 H GLU A 239 15.737 10.019 2.941 1.00 0.00 H new ATOM 0 HA GLU A 239 14.889 12.536 3.985 1.00 0.00 H new ATOM 0 HB2 GLU A 239 17.284 11.295 3.651 1.00 0.00 H new ATOM 0 HB3 GLU A 239 17.272 12.219 2.162 1.00 0.00 H new ATOM 0 HG2 GLU A 239 16.583 14.225 3.808 1.00 0.00 H new ATOM 0 HG3 GLU A 239 17.347 13.206 5.013 1.00 0.00 H new ATOM 308 N MET A 240 14.219 12.058 0.937 1.00 0.00 N ATOM 309 CA MET A 240 13.683 12.547 -0.326 1.00 0.00 C ATOM 310 C MET A 240 12.177 12.348 -0.425 1.00 0.00 C ATOM 311 O MET A 240 11.512 13.175 -1.054 1.00 0.00 O ATOM 312 CB MET A 240 14.352 11.808 -1.489 1.00 0.00 C ATOM 313 CG MET A 240 15.423 12.683 -2.142 1.00 0.00 C ATOM 314 SD MET A 240 14.773 13.927 -3.293 1.00 0.00 S ATOM 315 CE MET A 240 14.494 12.860 -4.730 1.00 0.00 C ATOM 0 H MET A 240 14.087 11.053 1.052 1.00 0.00 H new ATOM 0 HA MET A 240 13.891 13.616 -0.374 1.00 0.00 H new ATOM 0 HB2 MET A 240 14.802 10.883 -1.128 1.00 0.00 H new ATOM 0 HB3 MET A 240 13.602 11.530 -2.229 1.00 0.00 H new ATOM 0 HG2 MET A 240 15.988 13.189 -1.360 1.00 0.00 H new ATOM 0 HG3 MET A 240 16.123 12.041 -2.677 1.00 0.00 H new ATOM 0 HE1 MET A 240 15.130 13.185 -5.553 1.00 0.00 H new ATOM 0 HE2 MET A 240 14.735 11.829 -4.470 1.00 0.00 H new ATOM 0 HE3 MET A 240 13.449 12.923 -5.032 1.00 0.00 H new ATOM 325 N ASP A 241 11.638 11.261 0.132 1.00 0.00 N ATOM 326 CA ASP A 241 10.261 10.838 -0.137 1.00 0.00 C ATOM 327 C ASP A 241 9.425 10.630 1.135 1.00 0.00 C ATOM 328 O ASP A 241 8.195 10.722 1.092 1.00 0.00 O ATOM 329 CB ASP A 241 10.243 9.577 -1.017 1.00 0.00 C ATOM 330 CG ASP A 241 9.078 9.556 -2.015 1.00 0.00 C ATOM 331 OD1 ASP A 241 8.124 10.353 -1.881 1.00 0.00 O ATOM 332 OD2 ASP A 241 9.198 8.825 -3.027 1.00 0.00 O ATOM 0 H ASP A 241 12.140 10.652 0.778 1.00 0.00 H new ATOM 0 HA ASP A 241 9.789 11.658 -0.678 1.00 0.00 H new ATOM 0 HB2 ASP A 241 11.183 9.510 -1.564 1.00 0.00 H new ATOM 0 HB3 ASP A 241 10.182 8.696 -0.378 1.00 0.00 H new ATOM 337 N GLY A 242 10.073 10.454 2.294 1.00 0.00 N ATOM 338 CA GLY A 242 9.412 10.418 3.595 1.00 0.00 C ATOM 339 C GLY A 242 9.155 8.994 4.090 1.00 0.00 C ATOM 340 O GLY A 242 9.995 8.101 3.934 1.00 0.00 O ATOM 0 H GLY A 242 11.084 10.332 2.350 1.00 0.00 H new ATOM 0 HA2 GLY A 242 10.026 10.946 4.324 1.00 0.00 H new ATOM 0 HA3 GLY A 242 8.464 10.952 3.531 1.00 0.00 H new ATOM 344 N GLU A 243 8.025 8.800 4.773 1.00 0.00 N ATOM 345 CA GLU A 243 7.538 7.501 5.188 1.00 0.00 C ATOM 346 C GLU A 243 7.127 6.744 3.928 1.00 0.00 C ATOM 347 O GLU A 243 6.446 7.292 3.061 1.00 0.00 O ATOM 348 CB GLU A 243 6.337 7.679 6.137 1.00 0.00 C ATOM 349 CG GLU A 243 6.742 7.452 7.598 1.00 0.00 C ATOM 350 CD GLU A 243 5.552 7.552 8.555 1.00 0.00 C ATOM 351 OE1 GLU A 243 4.798 6.563 8.712 1.00 0.00 O ATOM 352 OE2 GLU A 243 5.384 8.607 9.209 1.00 0.00 O ATOM 0 H GLU A 243 7.415 9.567 5.055 1.00 0.00 H new ATOM 0 HA GLU A 243 8.307 6.944 5.723 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.927 8.682 6.023 1.00 0.00 H new ATOM 0 HB3 GLU A 243 5.548 6.979 5.863 1.00 0.00 H new ATOM 0 HG2 GLU A 243 7.202 6.469 7.696 1.00 0.00 H new ATOM 0 HG3 GLU A 243 7.496 8.186 7.882 1.00 0.00 H new ATOM 359 N TRP A 244 7.527 5.477 3.822 1.00 0.00 N ATOM 360 CA TRP A 244 6.937 4.615 2.812 1.00 0.00 C ATOM 361 C TRP A 244 5.522 4.251 3.258 1.00 0.00 C ATOM 362 O TRP A 244 5.304 3.946 4.435 1.00 0.00 O ATOM 363 CB TRP A 244 7.773 3.349 2.618 1.00 0.00 C ATOM 364 CG TRP A 244 7.208 2.423 1.590 1.00 0.00 C ATOM 365 CD1 TRP A 244 7.152 2.666 0.260 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.599 1.113 1.787 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.548 1.596 -0.371 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.244 0.587 0.513 1.00 0.00 C ATOM 369 CE3 TRP A 244 6.389 0.281 2.906 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.748 -0.712 0.350 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.958 -1.047 2.753 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.618 -1.535 1.480 1.00 0.00 C ATOM 0 H TRP A 244 8.238 5.039 4.408 1.00 0.00 H new ATOM 0 HA TRP A 244 6.908 5.140 1.857 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.785 3.631 2.327 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.850 2.822 3.569 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.521 3.555 -0.230 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.351 1.559 -1.371 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.563 0.672 3.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.470 -1.075 -0.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.888 -1.694 3.615 1.00 0.00 H new ATOM 0 HH2 TRP A 244 5.255 -2.546 1.370 1.00 0.00 H new ATOM 383 N GLU A 245 4.588 4.197 2.314 1.00 0.00 N ATOM 384 CA GLU A 245 3.227 3.734 2.529 1.00 0.00 C ATOM 385 C GLU A 245 3.028 2.511 1.635 1.00 0.00 C ATOM 386 O GLU A 245 3.367 2.584 0.451 1.00 0.00 O ATOM 387 CB GLU A 245 2.228 4.824 2.141 1.00 0.00 C ATOM 388 CG GLU A 245 2.265 6.033 3.083 1.00 0.00 C ATOM 389 CD GLU A 245 1.391 7.155 2.530 1.00 0.00 C ATOM 390 OE1 GLU A 245 0.156 7.107 2.739 1.00 0.00 O ATOM 391 OE2 GLU A 245 1.935 8.059 1.849 1.00 0.00 O ATOM 0 H GLU A 245 4.765 4.483 1.351 1.00 0.00 H new ATOM 0 HA GLU A 245 3.065 3.488 3.578 1.00 0.00 H new ATOM 0 HB2 GLU A 245 2.438 5.156 1.124 1.00 0.00 H new ATOM 0 HB3 GLU A 245 1.222 4.403 2.138 1.00 0.00 H new ATOM 0 HG2 GLU A 245 1.915 5.743 4.074 1.00 0.00 H new ATOM 0 HG3 GLU A 245 3.291 6.383 3.198 1.00 0.00 H new ATOM 398 N PRO A 246 2.496 1.392 2.147 1.00 0.00 N ATOM 399 CA PRO A 246 2.317 0.195 1.348 1.00 0.00 C ATOM 400 C PRO A 246 1.167 0.312 0.341 1.00 0.00 C ATOM 401 O PRO A 246 0.304 1.195 0.453 1.00 0.00 O ATOM 402 CB PRO A 246 2.064 -0.937 2.341 1.00 0.00 C ATOM 403 CG PRO A 246 1.486 -0.230 3.562 1.00 0.00 C ATOM 404 CD PRO A 246 2.101 1.172 3.523 1.00 0.00 C ATOM 0 HA PRO A 246 3.203 0.016 0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 246 1.368 -1.673 1.939 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.984 -1.468 2.585 1.00 0.00 H new ATOM 0 HG2 PRO A 246 0.398 -0.187 3.517 1.00 0.00 H new ATOM 0 HG3 PRO A 246 1.747 -0.752 4.483 1.00 0.00 H new ATOM 0 HD2 PRO A 246 1.382 1.924 3.848 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.959 1.241 4.192 1.00 0.00 H new ATOM 412 N PRO A 247 1.114 -0.630 -0.615 1.00 0.00 N ATOM 413 CA PRO A 247 -0.001 -0.774 -1.530 1.00 0.00 C ATOM 414 C PRO A 247 -1.230 -1.385 -0.856 1.00 0.00 C ATOM 415 O PRO A 247 -1.287 -1.581 0.364 1.00 0.00 O ATOM 416 CB PRO A 247 0.523 -1.630 -2.686 1.00 0.00 C ATOM 417 CG PRO A 247 1.701 -2.415 -2.105 1.00 0.00 C ATOM 418 CD PRO A 247 2.128 -1.645 -0.861 1.00 0.00 C ATOM 0 HA PRO A 247 -0.348 0.195 -1.887 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.250 -2.301 -3.061 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.839 -1.009 -3.524 1.00 0.00 H new ATOM 0 HG2 PRO A 247 1.408 -3.435 -1.854 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.518 -2.485 -2.823 1.00 0.00 H new ATOM 0 HD2 PRO A 247 2.218 -2.315 -0.006 1.00 0.00 H new ATOM 0 HD3 PRO A 247 3.105 -1.185 -1.009 1.00 0.00 H new ATOM 426 N VAL A 248 -2.237 -1.670 -1.677 1.00 0.00 N ATOM 427 CA VAL A 248 -3.517 -2.227 -1.320 1.00 0.00 C ATOM 428 C VAL A 248 -3.814 -3.462 -2.168 1.00 0.00 C ATOM 429 O VAL A 248 -3.010 -3.849 -3.027 1.00 0.00 O ATOM 430 CB VAL A 248 -4.577 -1.136 -1.496 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.343 0.045 -0.549 1.00 0.00 C ATOM 432 CG2 VAL A 248 -4.724 -0.612 -2.926 1.00 0.00 C ATOM 0 H VAL A 248 -2.163 -1.501 -2.680 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.519 -2.556 -0.281 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.512 -1.637 -1.245 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.117 0.796 -0.706 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.380 -0.303 0.483 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.365 0.484 -0.749 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.496 0.157 -2.954 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -3.777 -0.187 -3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.004 -1.432 -3.587 1.00 0.00 H new ATOM 442 N ILE A 249 -4.983 -4.061 -1.947 1.00 0.00 N ATOM 443 CA ILE A 249 -5.483 -5.264 -2.586 1.00 0.00 C ATOM 444 C ILE A 249 -6.998 -5.077 -2.767 1.00 0.00 C ATOM 445 O ILE A 249 -7.632 -4.312 -2.028 1.00 0.00 O ATOM 446 CB ILE A 249 -5.101 -6.505 -1.729 1.00 0.00 C ATOM 447 CG1 ILE A 249 -5.835 -6.626 -0.375 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.590 -6.512 -1.432 1.00 0.00 C ATOM 449 CD1 ILE A 249 -6.753 -7.852 -0.334 1.00 0.00 C ATOM 0 H ILE A 249 -5.647 -3.688 -1.269 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.039 -5.436 -3.567 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.409 -7.351 -2.343 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -5.104 -6.692 0.430 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -6.423 -5.725 -0.198 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.341 -7.387 -0.832 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.035 -6.545 -2.370 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.323 -5.608 -0.884 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -7.251 -7.902 0.634 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -7.501 -7.773 -1.123 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -6.161 -8.755 -0.484 1.00 0.00 H new ATOM 461 N GLN A 250 -7.578 -5.697 -3.788 1.00 0.00 N ATOM 462 CA GLN A 250 -9.017 -5.739 -4.025 1.00 0.00 C ATOM 463 C GLN A 250 -9.642 -6.581 -2.920 1.00 0.00 C ATOM 464 O GLN A 250 -9.340 -7.770 -2.800 1.00 0.00 O ATOM 465 CB GLN A 250 -9.338 -6.319 -5.415 1.00 0.00 C ATOM 466 CG GLN A 250 -9.562 -5.233 -6.479 1.00 0.00 C ATOM 467 CD GLN A 250 -11.011 -4.746 -6.529 1.00 0.00 C ATOM 468 OE1 GLN A 250 -11.493 -4.042 -5.516 1.00 0.00 O flip ATOM 469 NE2 GLN A 250 -11.720 -5.025 -7.488 1.00 0.00 N flip ATOM 0 H GLN A 250 -7.043 -6.200 -4.496 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.429 -4.730 -4.008 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -8.520 -6.967 -5.731 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -10.230 -6.942 -5.346 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -8.906 -4.387 -6.273 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -9.281 -5.624 -7.457 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -11.339 -5.568 -8.263 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -12.691 -4.715 -7.512 1.00 0.00 H new ATOM 478 N ASN A 251 -10.491 -5.957 -2.097 1.00 0.00 N ATOM 479 CA ASN A 251 -11.158 -6.626 -0.987 1.00 0.00 C ATOM 480 C ASN A 251 -11.960 -7.810 -1.539 1.00 0.00 C ATOM 481 O ASN A 251 -12.845 -7.577 -2.366 1.00 0.00 O ATOM 482 CB ASN A 251 -12.094 -5.648 -0.271 1.00 0.00 C ATOM 483 CG ASN A 251 -12.663 -6.228 1.018 1.00 0.00 C ATOM 484 OD1 ASN A 251 -12.844 -7.429 1.185 1.00 0.00 O ATOM 485 ND2 ASN A 251 -12.956 -5.385 1.992 1.00 0.00 N ATOM 0 H ASN A 251 -10.732 -4.970 -2.187 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.417 -6.982 -0.271 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.552 -4.730 -0.045 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -12.913 -5.379 -0.938 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -13.330 -5.735 2.874 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -12.809 -4.384 1.862 1.00 0.00 H new ATOM 492 N PRO A 252 -11.671 -9.059 -1.138 1.00 0.00 N ATOM 493 CA PRO A 252 -12.270 -10.233 -1.754 1.00 0.00 C ATOM 494 C PRO A 252 -13.792 -10.284 -1.565 1.00 0.00 C ATOM 495 O PRO A 252 -14.513 -10.690 -2.482 1.00 0.00 O ATOM 496 CB PRO A 252 -11.541 -11.420 -1.117 1.00 0.00 C ATOM 497 CG PRO A 252 -11.065 -10.892 0.231 1.00 0.00 C ATOM 498 CD PRO A 252 -10.714 -9.451 -0.114 1.00 0.00 C ATOM 0 HA PRO A 252 -12.153 -10.232 -2.838 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -12.205 -12.276 -0.997 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -10.704 -11.750 -1.733 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -11.842 -10.954 0.993 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -10.204 -11.445 0.607 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.789 -8.807 0.762 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -9.691 -9.372 -0.481 1.00 0.00 H new ATOM 506 N GLU A 253 -14.307 -9.821 -0.424 1.00 0.00 N ATOM 507 CA GLU A 253 -15.726 -9.755 -0.104 1.00 0.00 C ATOM 508 C GLU A 253 -15.924 -8.492 0.716 1.00 0.00 C ATOM 509 O GLU A 253 -16.101 -8.511 1.938 1.00 0.00 O ATOM 510 CB GLU A 253 -16.215 -11.024 0.606 1.00 0.00 C ATOM 511 CG GLU A 253 -16.398 -12.178 -0.389 1.00 0.00 C ATOM 512 CD GLU A 253 -17.614 -13.015 -0.026 1.00 0.00 C ATOM 513 OE1 GLU A 253 -17.479 -13.964 0.778 1.00 0.00 O ATOM 514 OE2 GLU A 253 -18.718 -12.695 -0.519 1.00 0.00 O ATOM 0 H GLU A 253 -13.718 -9.468 0.331 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.333 -9.708 -1.008 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -15.499 -11.313 1.375 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -17.160 -10.821 1.110 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -16.512 -11.780 -1.397 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -15.507 -12.806 -0.393 1.00 0.00 H new