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=-0.00187 X(o=-0.0019,f=-0.0019) USER MOD Single : A 231 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0788) USER MOD Single : A 232 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0137) USER MOD Single : A 240 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 250 GLN : amide:sc= 0.817 K(o=0.82,f=-0.0011) USER MOD Single : A 251 ASN : amide:sc= 1.09 K(o=1.1,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -14.714 -3.766 4.730 1.00 0.00 N ATOM 31 CA PRO A 222 -14.271 -2.504 4.149 1.00 0.00 C ATOM 32 C PRO A 222 -14.491 -2.467 2.641 1.00 0.00 C ATOM 33 O PRO A 222 -14.973 -3.420 2.031 1.00 0.00 O ATOM 34 CB PRO A 222 -12.784 -2.381 4.484 1.00 0.00 C ATOM 35 CG PRO A 222 -12.335 -3.829 4.721 1.00 0.00 C ATOM 36 CD PRO A 222 -13.585 -4.558 5.195 1.00 0.00 C ATOM 0 HA PRO A 222 -14.845 -1.671 4.556 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -12.228 -1.919 3.668 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.624 -1.764 5.368 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -11.941 -4.274 3.807 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.542 -3.879 5.467 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -13.624 -5.569 4.789 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -13.594 -4.650 6.281 1.00 0.00 H new ATOM 44 N GLU A 223 -14.099 -1.349 2.043 1.00 0.00 N ATOM 45 CA GLU A 223 -14.147 -1.117 0.606 1.00 0.00 C ATOM 46 C GLU A 223 -12.942 -1.753 -0.089 1.00 0.00 C ATOM 47 O GLU A 223 -13.094 -2.381 -1.136 1.00 0.00 O ATOM 48 CB GLU A 223 -14.199 0.388 0.358 1.00 0.00 C ATOM 49 CG GLU A 223 -15.504 0.982 0.908 1.00 0.00 C ATOM 50 CD GLU A 223 -15.556 2.493 0.759 1.00 0.00 C ATOM 51 OE1 GLU A 223 -14.611 3.178 1.198 1.00 0.00 O ATOM 52 OE2 GLU A 223 -16.594 3.011 0.274 1.00 0.00 O ATOM 0 H GLU A 223 -13.727 -0.554 2.562 1.00 0.00 H new ATOM 0 HA GLU A 223 -15.039 -1.583 0.187 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -13.345 0.870 0.834 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.124 0.589 -0.711 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -16.351 0.538 0.386 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -15.605 0.719 1.961 1.00 0.00 H new ATOM 59 N HIS A 224 -11.755 -1.635 0.508 1.00 0.00 N ATOM 60 CA HIS A 224 -10.505 -2.211 0.025 1.00 0.00 C ATOM 61 C HIS A 224 -9.846 -2.936 1.196 1.00 0.00 C ATOM 62 O HIS A 224 -10.355 -2.891 2.320 1.00 0.00 O ATOM 63 CB HIS A 224 -9.604 -1.121 -0.578 1.00 0.00 C ATOM 64 CG HIS A 224 -10.323 -0.281 -1.606 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.639 1.056 -1.501 1.00 0.00 N ATOM 66 CD2 HIS A 224 -10.865 -0.740 -2.774 1.00 0.00 C ATOM 67 CE1 HIS A 224 -11.358 1.398 -2.583 1.00 0.00 C ATOM 68 NE2 HIS A 224 -11.523 0.333 -3.389 1.00 0.00 N ATOM 0 H HIS A 224 -11.637 -1.114 1.377 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.688 -2.926 -0.777 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -9.235 -0.476 0.220 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.733 -1.588 -1.039 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -10.798 -1.749 -3.154 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -11.748 2.386 -2.778 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -12.028 0.311 -4.275 1.00 0.00 H new ATOM 76 N ILE A 225 -8.755 -3.648 0.945 1.00 0.00 N ATOM 77 CA ILE A 225 -7.916 -4.282 1.956 1.00 0.00 C ATOM 78 C ILE A 225 -6.498 -3.773 1.672 1.00 0.00 C ATOM 79 O ILE A 225 -6.203 -3.467 0.517 1.00 0.00 O ATOM 80 CB ILE A 225 -8.157 -5.803 1.898 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.569 -6.014 2.487 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.107 -6.657 2.629 1.00 0.00 C ATOM 83 CD1 ILE A 225 -9.877 -7.452 2.834 1.00 0.00 C ATOM 0 H ILE A 225 -8.417 -3.806 -0.004 1.00 0.00 H new ATOM 0 HA ILE A 225 -8.135 -4.032 2.994 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.070 -6.144 0.866 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -9.673 -5.403 3.384 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.308 -5.657 1.770 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.364 -7.712 2.531 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.125 -6.480 2.190 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.087 -6.385 3.684 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -10.886 -7.520 3.242 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -9.806 -8.066 1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.161 -7.809 3.575 1.00 0.00 H new ATOM 95 N PRO A 226 -5.634 -3.573 2.674 1.00 0.00 N ATOM 96 CA PRO A 226 -4.276 -3.133 2.418 1.00 0.00 C ATOM 97 C PRO A 226 -3.441 -4.303 1.922 1.00 0.00 C ATOM 98 O PRO A 226 -3.838 -5.461 2.022 1.00 0.00 O ATOM 99 CB PRO A 226 -3.781 -2.577 3.739 1.00 0.00 C ATOM 100 CG PRO A 226 -4.529 -3.415 4.775 1.00 0.00 C ATOM 101 CD PRO A 226 -5.796 -3.918 4.075 1.00 0.00 C ATOM 0 HA PRO A 226 -4.210 -2.372 1.640 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.701 -2.682 3.840 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -4.009 -1.516 3.840 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -3.916 -4.248 5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -4.778 -2.819 5.653 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -5.913 -4.994 4.202 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.687 -3.449 4.493 1.00 0.00 H new ATOM 109 N ASP A 227 -2.256 -3.999 1.412 1.00 0.00 N ATOM 110 CA ASP A 227 -1.319 -5.038 1.021 1.00 0.00 C ATOM 111 C ASP A 227 -0.527 -5.424 2.277 1.00 0.00 C ATOM 112 O ASP A 227 0.082 -4.534 2.888 1.00 0.00 O ATOM 113 CB ASP A 227 -0.433 -4.562 -0.125 1.00 0.00 C ATOM 114 CG ASP A 227 0.395 -5.711 -0.719 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.751 -6.670 0.010 1.00 0.00 O ATOM 116 OD2 ASP A 227 0.649 -5.694 -1.940 1.00 0.00 O ATOM 0 H ASP A 227 -1.924 -3.047 1.261 1.00 0.00 H new ATOM 0 HA ASP A 227 -1.833 -5.920 0.639 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.053 -4.120 -0.905 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.236 -3.779 0.233 1.00 0.00 H new ATOM 121 N PRO A 228 -0.600 -6.687 2.738 1.00 0.00 N ATOM 122 CA PRO A 228 0.080 -7.139 3.944 1.00 0.00 C ATOM 123 C PRO A 228 1.534 -7.539 3.676 1.00 0.00 C ATOM 124 O PRO A 228 2.371 -7.518 4.584 1.00 0.00 O ATOM 125 CB PRO A 228 -0.706 -8.380 4.356 1.00 0.00 C ATOM 126 CG PRO A 228 -1.110 -8.996 3.020 1.00 0.00 C ATOM 127 CD PRO A 228 -1.411 -7.763 2.179 1.00 0.00 C ATOM 0 HA PRO A 228 0.114 -6.353 4.698 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.097 -9.064 4.947 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.576 -8.123 4.961 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.309 -9.597 2.590 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -1.980 -9.646 3.117 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.163 -7.935 1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.471 -7.513 2.218 1.00 0.00 H new ATOM 135 N ASP A 229 1.823 -7.973 2.451 1.00 0.00 N ATOM 136 CA ASP A 229 3.083 -8.590 2.059 1.00 0.00 C ATOM 137 C ASP A 229 4.056 -7.507 1.623 1.00 0.00 C ATOM 138 O ASP A 229 5.232 -7.550 1.982 1.00 0.00 O ATOM 139 CB ASP A 229 2.832 -9.566 0.912 1.00 0.00 C ATOM 140 CG ASP A 229 4.054 -10.414 0.554 1.00 0.00 C ATOM 141 OD1 ASP A 229 5.032 -10.513 1.335 1.00 0.00 O ATOM 142 OD2 ASP A 229 3.997 -11.081 -0.501 1.00 0.00 O ATOM 0 H ASP A 229 1.161 -7.901 1.678 1.00 0.00 H new ATOM 0 HA ASP A 229 3.509 -9.134 2.902 1.00 0.00 H new ATOM 0 HB2 ASP A 229 2.008 -10.226 1.181 1.00 0.00 H new ATOM 0 HB3 ASP A 229 2.517 -9.006 0.031 1.00 0.00 H new ATOM 147 N ALA A 230 3.539 -6.486 0.933 1.00 0.00 N ATOM 148 CA ALA A 230 4.270 -5.282 0.593 1.00 0.00 C ATOM 149 C ALA A 230 4.867 -4.669 1.859 1.00 0.00 C ATOM 150 O ALA A 230 4.152 -4.240 2.772 1.00 0.00 O ATOM 151 CB ALA A 230 3.341 -4.290 -0.104 1.00 0.00 C ATOM 0 H ALA A 230 2.578 -6.483 0.592 1.00 0.00 H new ATOM 0 HA ALA A 230 5.083 -5.529 -0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 230 3.897 -3.387 -0.357 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.946 -4.740 -1.015 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.517 -4.034 0.562 1.00 0.00 H new ATOM 157 N LYS A 231 6.192 -4.604 1.899 1.00 0.00 N ATOM 158 CA LYS A 231 7.005 -3.981 2.930 1.00 0.00 C ATOM 159 C LYS A 231 7.930 -3.001 2.207 1.00 0.00 C ATOM 160 O LYS A 231 8.148 -3.153 1.002 1.00 0.00 O ATOM 161 CB LYS A 231 7.779 -5.097 3.657 1.00 0.00 C ATOM 162 CG LYS A 231 7.856 -5.009 5.192 1.00 0.00 C ATOM 163 CD LYS A 231 9.062 -4.250 5.775 1.00 0.00 C ATOM 164 CE LYS A 231 8.844 -2.789 6.177 1.00 0.00 C ATOM 165 NZ LYS A 231 7.849 -2.618 7.252 1.00 0.00 N ATOM 0 H LYS A 231 6.764 -5.014 1.160 1.00 0.00 H new ATOM 0 HA LYS A 231 6.427 -3.440 3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 231 7.323 -6.052 3.395 1.00 0.00 H new ATOM 0 HB3 LYS A 231 8.797 -5.113 3.267 1.00 0.00 H new ATOM 0 HG2 LYS A 231 6.945 -4.531 5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 231 7.865 -6.023 5.592 1.00 0.00 H new ATOM 0 HD2 LYS A 231 9.410 -4.793 6.654 1.00 0.00 H new ATOM 0 HD3 LYS A 231 9.867 -4.281 5.041 1.00 0.00 H new ATOM 0 HE2 LYS A 231 9.794 -2.364 6.501 1.00 0.00 H new ATOM 0 HE3 LYS A 231 8.523 -2.223 5.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 7.883 -1.640 7.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 6.899 -2.820 6.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 8.063 -3.274 8.030 1.00 0.00 H new ATOM 179 N LYS A 232 8.447 -1.999 2.930 1.00 0.00 N ATOM 180 CA LYS A 232 9.349 -0.974 2.429 1.00 0.00 C ATOM 181 C LYS A 232 10.324 -1.520 1.391 1.00 0.00 C ATOM 182 O LYS A 232 10.994 -2.510 1.706 1.00 0.00 O ATOM 183 CB LYS A 232 10.172 -0.382 3.563 1.00 0.00 C ATOM 184 CG LYS A 232 9.482 0.740 4.322 1.00 0.00 C ATOM 185 CD LYS A 232 10.523 1.658 4.976 1.00 0.00 C ATOM 186 CE LYS A 232 10.029 2.206 6.309 1.00 0.00 C ATOM 187 NZ LYS A 232 8.776 2.979 6.206 1.00 0.00 N ATOM 0 H LYS A 232 8.234 -1.883 3.921 1.00 0.00 H new ATOM 0 HA LYS A 232 8.718 -0.215 1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 232 10.425 -1.177 4.265 1.00 0.00 H new ATOM 0 HB3 LYS A 232 11.110 -0.005 3.156 1.00 0.00 H new ATOM 0 HG2 LYS A 232 8.855 1.316 3.642 1.00 0.00 H new ATOM 0 HG3 LYS A 232 8.825 0.322 5.085 1.00 0.00 H new ATOM 0 HD2 LYS A 232 11.450 1.106 5.130 1.00 0.00 H new ATOM 0 HD3 LYS A 232 10.752 2.485 4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 232 9.878 1.376 6.999 1.00 0.00 H new ATOM 0 HE3 LYS A 232 10.803 2.841 6.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 8.536 3.377 7.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 8.900 3.751 5.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 8.008 2.354 5.888 1.00 0.00 H new ATOM 201 N PRO A 233 10.433 -0.871 0.219 1.00 0.00 N ATOM 202 CA PRO A 233 11.352 -1.303 -0.804 1.00 0.00 C ATOM 203 C PRO A 233 12.768 -1.395 -0.245 1.00 0.00 C ATOM 204 O PRO A 233 13.236 -0.535 0.503 1.00 0.00 O ATOM 205 CB PRO A 233 11.266 -0.293 -1.952 1.00 0.00 C ATOM 206 CG PRO A 233 10.082 0.621 -1.630 1.00 0.00 C ATOM 207 CD PRO A 233 9.671 0.295 -0.198 1.00 0.00 C ATOM 0 HA PRO A 233 11.092 -2.298 -1.166 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.189 0.281 -2.035 1.00 0.00 H new ATOM 0 HB3 PRO A 233 11.118 -0.800 -2.906 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.363 1.670 -1.725 1.00 0.00 H new ATOM 0 HG3 PRO A 233 9.257 0.448 -2.321 1.00 0.00 H new ATOM 0 HD2 PRO A 233 9.872 1.140 0.461 1.00 0.00 H new ATOM 0 HD3 PRO A 233 8.601 0.094 -0.142 1.00 0.00 H new ATOM 215 N GLU A 234 13.502 -2.391 -0.719 1.00 0.00 N ATOM 216 CA GLU A 234 14.924 -2.591 -0.499 1.00 0.00 C ATOM 217 C GLU A 234 15.727 -1.383 -0.996 1.00 0.00 C ATOM 218 O GLU A 234 16.875 -1.182 -0.601 1.00 0.00 O ATOM 219 CB GLU A 234 15.333 -3.852 -1.279 1.00 0.00 C ATOM 220 CG GLU A 234 16.560 -4.546 -0.691 1.00 0.00 C ATOM 221 CD GLU A 234 16.868 -5.895 -1.365 1.00 0.00 C ATOM 222 OE1 GLU A 234 16.136 -6.359 -2.274 1.00 0.00 O ATOM 223 OE2 GLU A 234 17.876 -6.532 -0.967 1.00 0.00 O ATOM 0 H GLU A 234 13.096 -3.123 -1.301 1.00 0.00 H new ATOM 0 HA GLU A 234 15.129 -2.705 0.565 1.00 0.00 H new ATOM 0 HB2 GLU A 234 14.498 -4.552 -1.291 1.00 0.00 H new ATOM 0 HB3 GLU A 234 15.537 -3.581 -2.315 1.00 0.00 H new ATOM 0 HG2 GLU A 234 17.425 -3.890 -0.791 1.00 0.00 H new ATOM 0 HG3 GLU A 234 16.404 -4.706 0.376 1.00 0.00 H new ATOM 230 N ASP A 235 15.108 -0.584 -1.861 1.00 0.00 N ATOM 231 CA ASP A 235 15.646 0.528 -2.628 1.00 0.00 C ATOM 232 C ASP A 235 14.900 1.831 -2.282 1.00 0.00 C ATOM 233 O ASP A 235 14.867 2.770 -3.076 1.00 0.00 O ATOM 234 CB ASP A 235 15.507 0.127 -4.106 1.00 0.00 C ATOM 235 CG ASP A 235 16.356 0.951 -5.066 1.00 0.00 C ATOM 236 OD1 ASP A 235 17.244 1.719 -4.642 1.00 0.00 O ATOM 237 OD2 ASP A 235 16.198 0.751 -6.296 1.00 0.00 O ATOM 0 H ASP A 235 14.116 -0.716 -2.060 1.00 0.00 H new ATOM 0 HA ASP A 235 16.692 0.727 -2.396 1.00 0.00 H new ATOM 0 HB2 ASP A 235 15.778 -0.924 -4.211 1.00 0.00 H new ATOM 0 HB3 ASP A 235 14.460 0.217 -4.397 1.00 0.00 H new ATOM 242 N TRP A 236 14.208 1.863 -1.132 1.00 0.00 N ATOM 243 CA TRP A 236 13.600 3.069 -0.579 1.00 0.00 C ATOM 244 C TRP A 236 14.692 3.997 -0.041 1.00 0.00 C ATOM 245 O TRP A 236 15.743 3.515 0.395 1.00 0.00 O ATOM 246 CB TRP A 236 12.621 2.672 0.542 1.00 0.00 C ATOM 247 CG TRP A 236 11.732 3.776 1.023 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.648 4.294 2.274 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.797 4.533 0.203 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.727 5.323 2.268 1.00 0.00 N ATOM 251 CE2 TRP A 236 10.168 5.512 1.022 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.450 4.510 -1.167 1.00 0.00 C ATOM 253 CZ2 TRP A 236 9.219 6.411 0.520 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.546 5.452 -1.695 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.920 6.386 -0.852 1.00 0.00 C ATOM 0 H TRP A 236 14.057 1.035 -0.556 1.00 0.00 H new ATOM 0 HA TRP A 236 13.051 3.600 -1.357 1.00 0.00 H new ATOM 0 HB2 TRP A 236 11.997 1.852 0.186 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.194 2.292 1.388 1.00 0.00 H new ATOM 0 HD1 TRP A 236 12.209 3.957 3.133 1.00 0.00 H new ATOM 0 HE1 TRP A 236 10.488 5.878 3.090 1.00 0.00 H new ATOM 0 HE3 TRP A 236 10.882 3.762 -1.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.725 7.112 1.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.333 5.457 -2.754 1.00 0.00 H new ATOM 0 HH2 TRP A 236 8.207 7.087 -1.260 1.00 0.00 H new ATOM 266 N ASP A 237 14.409 5.300 0.055 1.00 0.00 N ATOM 267 CA ASP A 237 15.398 6.349 0.308 1.00 0.00 C ATOM 268 C ASP A 237 14.900 7.266 1.433 1.00 0.00 C ATOM 269 O ASP A 237 14.378 8.345 1.147 1.00 0.00 O ATOM 270 CB ASP A 237 15.653 7.183 -0.970 1.00 0.00 C ATOM 271 CG ASP A 237 16.049 6.386 -2.206 1.00 0.00 C ATOM 272 OD1 ASP A 237 17.063 5.665 -2.170 1.00 0.00 O ATOM 273 OD2 ASP A 237 15.353 6.539 -3.247 1.00 0.00 O ATOM 0 H ASP A 237 13.461 5.662 -0.044 1.00 0.00 H new ATOM 0 HA ASP A 237 16.335 5.878 0.606 1.00 0.00 H new ATOM 0 HB2 ASP A 237 14.751 7.750 -1.199 1.00 0.00 H new ATOM 0 HB3 ASP A 237 16.440 7.907 -0.759 1.00 0.00 H new ATOM 278 N GLU A 238 14.967 6.852 2.708 1.00 0.00 N ATOM 279 CA GLU A 238 14.372 7.568 3.862 1.00 0.00 C ATOM 280 C GLU A 238 14.870 9.020 4.000 1.00 0.00 C ATOM 281 O GLU A 238 14.227 9.852 4.641 1.00 0.00 O ATOM 282 CB GLU A 238 14.553 6.737 5.157 1.00 0.00 C ATOM 283 CG GLU A 238 13.774 7.293 6.373 1.00 0.00 C ATOM 284 CD GLU A 238 14.016 6.541 7.691 1.00 0.00 C ATOM 285 OE1 GLU A 238 15.001 6.820 8.420 1.00 0.00 O ATOM 286 OE2 GLU A 238 13.202 5.651 8.024 1.00 0.00 O ATOM 0 H GLU A 238 15.445 5.992 2.978 1.00 0.00 H new ATOM 0 HA GLU A 238 13.303 7.666 3.675 1.00 0.00 H new ATOM 0 HB2 GLU A 238 14.230 5.713 4.968 1.00 0.00 H new ATOM 0 HB3 GLU A 238 15.614 6.696 5.405 1.00 0.00 H new ATOM 0 HG2 GLU A 238 14.045 8.339 6.513 1.00 0.00 H new ATOM 0 HG3 GLU A 238 12.708 7.267 6.147 1.00 0.00 H new ATOM 293 N GLU A 239 15.992 9.380 3.380 1.00 0.00 N ATOM 294 CA GLU A 239 16.537 10.727 3.423 1.00 0.00 C ATOM 295 C GLU A 239 15.792 11.686 2.488 1.00 0.00 C ATOM 296 O GLU A 239 15.956 12.905 2.587 1.00 0.00 O ATOM 297 CB GLU A 239 18.014 10.629 3.021 1.00 0.00 C ATOM 298 CG GLU A 239 18.848 11.771 3.603 1.00 0.00 C ATOM 299 CD GLU A 239 20.350 11.547 3.394 1.00 0.00 C ATOM 300 OE1 GLU A 239 20.896 10.603 4.012 1.00 0.00 O ATOM 301 OE2 GLU A 239 21.004 12.263 2.603 1.00 0.00 O ATOM 0 H GLU A 239 16.553 8.732 2.827 1.00 0.00 H new ATOM 0 HA GLU A 239 16.423 11.134 4.428 1.00 0.00 H new ATOM 0 HB2 GLU A 239 18.419 9.676 3.361 1.00 0.00 H new ATOM 0 HB3 GLU A 239 18.094 10.640 1.934 1.00 0.00 H new ATOM 0 HG2 GLU A 239 18.553 12.711 3.136 1.00 0.00 H new ATOM 0 HG3 GLU A 239 18.640 11.866 4.669 1.00 0.00 H new ATOM 308 N MET A 240 14.996 11.139 1.572 1.00 0.00 N ATOM 309 CA MET A 240 14.616 11.787 0.334 1.00 0.00 C ATOM 310 C MET A 240 13.111 11.960 0.278 1.00 0.00 C ATOM 311 O MET A 240 12.631 13.082 0.116 1.00 0.00 O ATOM 312 CB MET A 240 15.152 10.956 -0.845 1.00 0.00 C ATOM 313 CG MET A 240 15.706 11.872 -1.930 1.00 0.00 C ATOM 314 SD MET A 240 14.484 12.859 -2.839 1.00 0.00 S ATOM 315 CE MET A 240 13.838 11.585 -3.960 1.00 0.00 C ATOM 0 H MET A 240 14.591 10.209 1.680 1.00 0.00 H new ATOM 0 HA MET A 240 15.052 12.784 0.275 1.00 0.00 H new ATOM 0 HB2 MET A 240 15.933 10.280 -0.497 1.00 0.00 H new ATOM 0 HB3 MET A 240 14.354 10.337 -1.255 1.00 0.00 H new ATOM 0 HG2 MET A 240 16.424 12.552 -1.472 1.00 0.00 H new ATOM 0 HG3 MET A 240 16.256 11.262 -2.646 1.00 0.00 H new ATOM 0 HE1 MET A 240 13.069 12.019 -4.599 1.00 0.00 H new ATOM 0 HE2 MET A 240 14.649 11.200 -4.578 1.00 0.00 H new ATOM 0 HE3 MET A 240 13.408 10.771 -3.376 1.00 0.00 H new ATOM 325 N ASP A 241 12.362 10.866 0.441 1.00 0.00 N ATOM 326 CA ASP A 241 10.910 10.916 0.251 1.00 0.00 C ATOM 327 C ASP A 241 10.223 11.175 1.590 1.00 0.00 C ATOM 328 O ASP A 241 9.659 12.247 1.804 1.00 0.00 O ATOM 329 CB ASP A 241 10.350 9.680 -0.467 1.00 0.00 C ATOM 330 CG ASP A 241 9.009 10.013 -1.117 1.00 0.00 C ATOM 331 OD1 ASP A 241 7.951 9.894 -0.466 1.00 0.00 O ATOM 332 OD2 ASP A 241 9.010 10.360 -2.323 1.00 0.00 O ATOM 0 H ASP A 241 12.729 9.950 0.700 1.00 0.00 H new ATOM 0 HA ASP A 241 10.691 11.748 -0.418 1.00 0.00 H new ATOM 0 HB2 ASP A 241 11.056 9.339 -1.225 1.00 0.00 H new ATOM 0 HB3 ASP A 241 10.226 8.863 0.243 1.00 0.00 H new ATOM 337 N GLY A 242 10.355 10.254 2.545 1.00 0.00 N ATOM 338 CA GLY A 242 9.599 10.242 3.793 1.00 0.00 C ATOM 339 C GLY A 242 8.971 8.878 4.073 1.00 0.00 C ATOM 340 O GLY A 242 9.454 7.849 3.599 1.00 0.00 O ATOM 0 H GLY A 242 11.009 9.475 2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 242 10.258 10.513 4.618 1.00 0.00 H new ATOM 0 HA3 GLY A 242 8.816 10.999 3.749 1.00 0.00 H new ATOM 344 N GLU A 243 7.926 8.865 4.905 1.00 0.00 N ATOM 345 CA GLU A 243 7.185 7.671 5.262 1.00 0.00 C ATOM 346 C GLU A 243 6.619 7.003 4.013 1.00 0.00 C ATOM 347 O GLU A 243 5.664 7.486 3.399 1.00 0.00 O ATOM 348 CB GLU A 243 6.070 7.989 6.273 1.00 0.00 C ATOM 349 CG GLU A 243 6.274 7.180 7.551 1.00 0.00 C ATOM 350 CD GLU A 243 5.152 7.409 8.564 1.00 0.00 C ATOM 351 OE1 GLU A 243 5.306 8.347 9.383 1.00 0.00 O ATOM 352 OE2 GLU A 243 4.183 6.614 8.590 1.00 0.00 O ATOM 0 H GLU A 243 7.570 9.708 5.355 1.00 0.00 H new ATOM 0 HA GLU A 243 7.873 6.974 5.742 1.00 0.00 H new ATOM 0 HB2 GLU A 243 6.071 9.054 6.504 1.00 0.00 H new ATOM 0 HB3 GLU A 243 5.098 7.758 5.838 1.00 0.00 H new ATOM 0 HG2 GLU A 243 6.327 6.120 7.303 1.00 0.00 H new ATOM 0 HG3 GLU A 243 7.229 7.450 8.002 1.00 0.00 H new ATOM 359 N TRP A 244 7.195 5.860 3.662 1.00 0.00 N ATOM 360 CA TRP A 244 6.615 4.968 2.679 1.00 0.00 C ATOM 361 C TRP A 244 5.214 4.562 3.138 1.00 0.00 C ATOM 362 O TRP A 244 4.980 4.379 4.336 1.00 0.00 O ATOM 363 CB TRP A 244 7.491 3.723 2.546 1.00 0.00 C ATOM 364 CG TRP A 244 7.079 2.800 1.448 1.00 0.00 C ATOM 365 CD1 TRP A 244 7.160 3.065 0.126 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.501 1.469 1.559 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.659 1.991 -0.581 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.257 0.971 0.249 1.00 0.00 C ATOM 369 CE3 TRP A 244 6.203 0.622 2.643 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.759 -0.318 0.021 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.735 -0.684 2.429 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.504 -1.148 1.122 1.00 0.00 C ATOM 0 H TRP A 244 8.077 5.530 4.054 1.00 0.00 H new ATOM 0 HA TRP A 244 6.553 5.471 1.714 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.522 4.034 2.376 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.474 3.178 3.490 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.554 3.972 -0.308 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.595 1.958 -1.598 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.336 0.982 3.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.575 -0.666 -0.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.552 -1.335 3.271 1.00 0.00 H new ATOM 0 HH2 TRP A 244 5.128 -2.148 0.965 1.00 0.00 H new ATOM 383 N GLU A 245 4.314 4.301 2.191 1.00 0.00 N ATOM 384 CA GLU A 245 3.073 3.594 2.465 1.00 0.00 C ATOM 385 C GLU A 245 2.962 2.428 1.480 1.00 0.00 C ATOM 386 O GLU A 245 3.394 2.568 0.335 1.00 0.00 O ATOM 387 CB GLU A 245 1.853 4.532 2.446 1.00 0.00 C ATOM 388 CG GLU A 245 1.421 5.001 1.057 1.00 0.00 C ATOM 389 CD GLU A 245 0.075 5.733 1.052 1.00 0.00 C ATOM 390 OE1 GLU A 245 -0.980 5.049 1.074 1.00 0.00 O ATOM 391 OE2 GLU A 245 0.030 6.966 0.849 1.00 0.00 O ATOM 0 H GLU A 245 4.428 4.575 1.215 1.00 0.00 H new ATOM 0 HA GLU A 245 3.087 3.193 3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 245 1.014 4.021 2.918 1.00 0.00 H new ATOM 0 HB3 GLU A 245 2.077 5.408 3.055 1.00 0.00 H new ATOM 0 HG2 GLU A 245 2.187 5.662 0.651 1.00 0.00 H new ATOM 0 HG3 GLU A 245 1.359 4.138 0.393 1.00 0.00 H new ATOM 398 N PRO A 246 2.403 1.282 1.897 1.00 0.00 N ATOM 399 CA PRO A 246 2.196 0.141 1.021 1.00 0.00 C ATOM 400 C PRO A 246 1.004 0.381 0.085 1.00 0.00 C ATOM 401 O PRO A 246 0.192 1.278 0.340 1.00 0.00 O ATOM 402 CB PRO A 246 1.943 -1.044 1.956 1.00 0.00 C ATOM 403 CG PRO A 246 1.350 -0.408 3.211 1.00 0.00 C ATOM 404 CD PRO A 246 1.875 1.026 3.217 1.00 0.00 C ATOM 0 HA PRO A 246 3.054 -0.038 0.373 1.00 0.00 H new ATOM 0 HB2 PRO A 246 1.256 -1.763 1.511 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.866 -1.580 2.179 1.00 0.00 H new ATOM 0 HG2 PRO A 246 0.260 -0.429 3.186 1.00 0.00 H new ATOM 0 HG3 PRO A 246 1.659 -0.944 4.108 1.00 0.00 H new ATOM 0 HD2 PRO A 246 1.077 1.729 3.457 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.649 1.151 3.974 1.00 0.00 H new ATOM 412 N PRO A 247 0.850 -0.441 -0.961 1.00 0.00 N ATOM 413 CA PRO A 247 -0.351 -0.482 -1.771 1.00 0.00 C ATOM 414 C PRO A 247 -1.543 -1.081 -1.003 1.00 0.00 C ATOM 415 O PRO A 247 -1.519 -1.281 0.222 1.00 0.00 O ATOM 416 CB PRO A 247 0.021 -1.310 -3.005 1.00 0.00 C ATOM 417 CG PRO A 247 1.284 -2.093 -2.648 1.00 0.00 C ATOM 418 CD PRO A 247 1.759 -1.518 -1.318 1.00 0.00 C ATOM 0 HA PRO A 247 -0.681 0.518 -2.051 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.790 -1.987 -3.275 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.197 -0.664 -3.865 1.00 0.00 H new ATOM 0 HG2 PRO A 247 1.073 -3.159 -2.562 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.046 -1.980 -3.419 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.764 -2.288 -0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.780 -1.146 -1.403 1.00 0.00 H new ATOM 426 N VAL A 248 -2.621 -1.335 -1.739 1.00 0.00 N ATOM 427 CA VAL A 248 -3.809 -2.026 -1.324 1.00 0.00 C ATOM 428 C VAL A 248 -4.096 -3.171 -2.285 1.00 0.00 C ATOM 429 O VAL A 248 -3.369 -3.396 -3.250 1.00 0.00 O ATOM 430 CB VAL A 248 -4.955 -1.015 -1.301 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.745 0.041 -0.210 1.00 0.00 C ATOM 432 CG2 VAL A 248 -5.216 -0.299 -2.639 1.00 0.00 C ATOM 0 H VAL A 248 -2.678 -1.035 -2.712 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.687 -2.455 -0.329 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.837 -1.620 -1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.577 0.745 -0.220 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.694 -0.447 0.763 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.814 0.577 -0.397 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -6.046 0.398 -2.523 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -4.322 0.248 -2.939 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.464 -1.035 -3.403 1.00 0.00 H new ATOM 442 N ILE A 249 -5.174 -3.895 -2.026 1.00 0.00 N ATOM 443 CA ILE A 249 -5.673 -4.994 -2.814 1.00 0.00 C ATOM 444 C ILE A 249 -7.191 -4.817 -2.849 1.00 0.00 C ATOM 445 O ILE A 249 -7.798 -4.350 -1.876 1.00 0.00 O ATOM 446 CB ILE A 249 -5.176 -6.327 -2.207 1.00 0.00 C ATOM 447 CG1 ILE A 249 -5.780 -6.669 -0.825 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.643 -6.298 -2.059 1.00 0.00 C ATOM 449 CD1 ILE A 249 -6.662 -7.920 -0.890 1.00 0.00 C ATOM 0 H ILE A 249 -5.755 -3.713 -1.207 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.308 -5.012 -3.841 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.507 -7.097 -2.904 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -4.977 -6.826 -0.105 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -6.370 -5.825 -0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.301 -7.240 -1.631 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.186 -6.157 -3.038 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.356 -5.476 -1.403 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -7.069 -8.130 0.099 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -7.480 -7.753 -1.591 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -6.065 -8.769 -1.224 1.00 0.00 H new ATOM 461 N GLN A 250 -7.792 -5.101 -4.000 1.00 0.00 N ATOM 462 CA GLN A 250 -9.233 -5.010 -4.173 1.00 0.00 C ATOM 463 C GLN A 250 -9.880 -5.940 -3.144 1.00 0.00 C ATOM 464 O GLN A 250 -9.536 -7.122 -3.129 1.00 0.00 O ATOM 465 CB GLN A 250 -9.576 -5.331 -5.637 1.00 0.00 C ATOM 466 CG GLN A 250 -9.160 -6.718 -6.163 1.00 0.00 C ATOM 467 CD GLN A 250 -10.364 -7.622 -6.375 1.00 0.00 C ATOM 468 OE1 GLN A 250 -10.793 -7.862 -7.497 1.00 0.00 O ATOM 469 NE2 GLN A 250 -10.961 -8.118 -5.309 1.00 0.00 N ATOM 0 H GLN A 250 -7.292 -5.400 -4.837 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.626 -4.010 -3.990 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -10.654 -5.230 -5.763 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -9.109 -4.575 -6.268 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -8.620 -6.604 -7.103 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -8.474 -7.185 -5.456 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -10.597 -7.913 -4.379 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -11.787 -8.707 -5.415 1.00 0.00 H new ATOM 478 N ASN A 251 -10.760 -5.446 -2.260 1.00 0.00 N ATOM 479 CA ASN A 251 -11.326 -6.290 -1.202 1.00 0.00 C ATOM 480 C ASN A 251 -12.137 -7.417 -1.851 1.00 0.00 C ATOM 481 O ASN A 251 -13.222 -7.148 -2.365 1.00 0.00 O ATOM 482 CB ASN A 251 -12.228 -5.515 -0.232 1.00 0.00 C ATOM 483 CG ASN A 251 -12.873 -6.406 0.835 1.00 0.00 C ATOM 484 OD1 ASN A 251 -12.696 -7.616 0.886 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.658 -5.848 1.732 1.00 0.00 N ATOM 0 H ASN A 251 -11.090 -4.481 -2.257 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.494 -6.683 -0.618 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.641 -4.739 0.259 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -13.012 -5.012 -0.798 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -14.103 -6.422 2.448 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -13.822 -4.841 1.711 1.00 0.00 H new ATOM 492 N PRO A 252 -11.680 -8.676 -1.801 1.00 0.00 N ATOM 493 CA PRO A 252 -12.326 -9.777 -2.496 1.00 0.00 C ATOM 494 C PRO A 252 -13.700 -10.111 -1.912 1.00 0.00 C ATOM 495 O PRO A 252 -14.460 -10.858 -2.533 1.00 0.00 O ATOM 496 CB PRO A 252 -11.338 -10.933 -2.347 1.00 0.00 C ATOM 497 CG PRO A 252 -10.672 -10.664 -1.000 1.00 0.00 C ATOM 498 CD PRO A 252 -10.570 -9.147 -0.989 1.00 0.00 C ATOM 0 HA PRO A 252 -12.536 -9.540 -3.539 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -11.845 -11.898 -2.358 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -10.611 -10.946 -3.159 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -11.270 -11.038 -0.169 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -9.693 -11.138 -0.928 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.634 -8.757 0.027 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -9.616 -8.815 -1.398 1.00 0.00 H new ATOM 506 N GLU A 253 -14.040 -9.593 -0.730 1.00 0.00 N ATOM 507 CA GLU A 253 -15.305 -9.812 -0.049 1.00 0.00 C ATOM 508 C GLU A 253 -16.204 -8.564 -0.100 1.00 0.00 C ATOM 509 O GLU A 253 -17.373 -8.648 0.294 1.00 0.00 O ATOM 510 CB GLU A 253 -15.038 -10.277 1.390 1.00 0.00 C ATOM 511 CG GLU A 253 -14.179 -11.548 1.486 1.00 0.00 C ATOM 512 CD GLU A 253 -14.158 -12.101 2.912 1.00 0.00 C ATOM 513 OE1 GLU A 253 -15.211 -12.574 3.392 1.00 0.00 O ATOM 514 OE2 GLU A 253 -13.087 -12.085 3.572 1.00 0.00 O ATOM 0 H GLU A 253 -13.411 -8.985 -0.205 1.00 0.00 H new ATOM 0 HA GLU A 253 -15.854 -10.598 -0.568 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -14.542 -9.474 1.935 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -15.992 -10.457 1.886 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -14.570 -12.305 0.806 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -13.161 -11.326 1.165 1.00 0.00 H new