USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 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 HE2:sc= 0.982 K(o=0.98,f=-3.6!) USER MOD Single : A 231 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 232 LYS NZ :NH3+ -139:sc= 0.016 (180deg=0) USER MOD Single : A 240 MET CE :methyl 165:sc= -0.0118 (180deg=-0.295) USER MOD Single : A 250 GLN : amide:sc= -0.133 X(o=-0.13,f=0) USER MOD Single : A 251 ASN : amide:sc= 0.85 K(o=0.85,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -14.885 -2.761 3.764 1.00 0.00 N ATOM 31 CA PRO A 222 -14.415 -1.622 3.008 1.00 0.00 C ATOM 32 C PRO A 222 -14.326 -1.947 1.524 1.00 0.00 C ATOM 33 O PRO A 222 -14.302 -3.105 1.111 1.00 0.00 O ATOM 34 CB PRO A 222 -13.044 -1.251 3.576 1.00 0.00 C ATOM 35 CG PRO A 222 -12.619 -2.428 4.463 1.00 0.00 C ATOM 36 CD PRO A 222 -13.816 -3.374 4.519 1.00 0.00 C ATOM 0 HA PRO A 222 -15.109 -0.786 3.097 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -12.322 -1.085 2.776 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -13.098 -0.328 4.153 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -11.745 -2.931 4.050 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -12.347 -2.085 5.461 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -13.557 -4.346 4.099 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -14.123 -3.544 5.551 1.00 0.00 H new ATOM 44 N GLU A 223 -14.206 -0.882 0.747 1.00 0.00 N ATOM 45 CA GLU A 223 -13.942 -0.833 -0.690 1.00 0.00 C ATOM 46 C GLU A 223 -12.693 -1.629 -1.104 1.00 0.00 C ATOM 47 O GLU A 223 -12.683 -2.235 -2.177 1.00 0.00 O ATOM 48 CB GLU A 223 -13.825 0.653 -1.097 1.00 0.00 C ATOM 49 CG GLU A 223 -13.064 1.486 -0.044 1.00 0.00 C ATOM 50 CD GLU A 223 -12.409 2.762 -0.575 1.00 0.00 C ATOM 51 OE1 GLU A 223 -13.137 3.717 -0.921 1.00 0.00 O ATOM 52 OE2 GLU A 223 -11.157 2.823 -0.532 1.00 0.00 O ATOM 0 H GLU A 223 -14.299 0.056 1.137 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.768 -1.312 -1.216 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -13.312 0.726 -2.056 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.823 1.070 -1.236 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -13.757 1.756 0.753 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -12.293 0.860 0.404 1.00 0.00 H new ATOM 59 N HIS A 224 -11.654 -1.640 -0.265 1.00 0.00 N ATOM 60 CA HIS A 224 -10.367 -2.276 -0.507 1.00 0.00 C ATOM 61 C HIS A 224 -9.889 -2.893 0.804 1.00 0.00 C ATOM 62 O HIS A 224 -10.441 -2.611 1.873 1.00 0.00 O ATOM 63 CB HIS A 224 -9.347 -1.246 -1.027 1.00 0.00 C ATOM 64 CG HIS A 224 -9.834 -0.477 -2.227 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.389 0.781 -2.201 1.00 0.00 N ATOM 66 CD2 HIS A 224 -9.931 -0.942 -3.510 1.00 0.00 C ATOM 67 CE1 HIS A 224 -10.846 1.062 -3.426 1.00 0.00 C ATOM 68 NE2 HIS A 224 -10.573 0.048 -4.264 1.00 0.00 N ATOM 0 H HIS A 224 -11.695 -1.181 0.645 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.468 -3.051 -1.267 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -9.109 -0.545 -0.227 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.421 -1.760 -1.285 1.00 0.00 H new ATOM 0 HD1 HIS A 224 -10.443 1.394 -1.388 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -9.578 -1.896 -3.874 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -11.360 1.971 -3.701 1.00 0.00 H new ATOM 76 N ILE A 225 -8.845 -3.708 0.742 1.00 0.00 N ATOM 77 CA ILE A 225 -8.129 -4.249 1.886 1.00 0.00 C ATOM 78 C ILE A 225 -6.665 -3.833 1.692 1.00 0.00 C ATOM 79 O ILE A 225 -6.228 -3.712 0.545 1.00 0.00 O ATOM 80 CB ILE A 225 -8.425 -5.757 1.963 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.881 -5.864 2.467 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.451 -6.563 2.836 1.00 0.00 C ATOM 83 CD1 ILE A 225 -10.260 -7.252 2.936 1.00 0.00 C ATOM 0 H ILE A 225 -8.458 -4.023 -0.147 1.00 0.00 H new ATOM 0 HA ILE A 225 -8.433 -3.869 2.861 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.289 -6.207 0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -10.025 -5.161 3.287 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.557 -5.563 1.666 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.740 -7.614 2.829 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.440 -6.462 2.441 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.481 -6.186 3.858 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -11.296 -7.251 3.275 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -10.149 -7.957 2.113 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.609 -7.549 3.758 1.00 0.00 H new ATOM 95 N PRO A 226 -5.910 -3.541 2.762 1.00 0.00 N ATOM 96 CA PRO A 226 -4.518 -3.163 2.613 1.00 0.00 C ATOM 97 C PRO A 226 -3.663 -4.399 2.340 1.00 0.00 C ATOM 98 O PRO A 226 -4.108 -5.532 2.536 1.00 0.00 O ATOM 99 CB PRO A 226 -4.149 -2.498 3.929 1.00 0.00 C ATOM 100 CG PRO A 226 -5.053 -3.168 4.967 1.00 0.00 C ATOM 101 CD PRO A 226 -6.252 -3.693 4.169 1.00 0.00 C ATOM 0 HA PRO A 226 -4.350 -2.490 1.772 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -3.095 -2.646 4.166 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -4.319 -1.422 3.891 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -4.534 -3.979 5.478 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -5.368 -2.459 5.732 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -6.451 -4.737 4.409 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -7.155 -3.133 4.412 1.00 0.00 H new ATOM 109 N ASP A 227 -2.412 -4.185 1.943 1.00 0.00 N ATOM 110 CA ASP A 227 -1.496 -5.282 1.629 1.00 0.00 C ATOM 111 C ASP A 227 -0.584 -5.531 2.840 1.00 0.00 C ATOM 112 O ASP A 227 0.258 -4.677 3.157 1.00 0.00 O ATOM 113 CB ASP A 227 -0.720 -5.022 0.332 1.00 0.00 C ATOM 114 CG ASP A 227 0.128 -6.231 -0.087 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.316 -7.173 0.711 1.00 0.00 O ATOM 116 OD2 ASP A 227 0.577 -6.253 -1.253 1.00 0.00 O ATOM 0 H ASP A 227 -2.005 -3.256 1.830 1.00 0.00 H new ATOM 0 HA ASP A 227 -2.065 -6.192 1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.421 -4.777 -0.466 1.00 0.00 H new ATOM 0 HB3 ASP A 227 -0.073 -4.155 0.465 1.00 0.00 H new ATOM 121 N PRO A 228 -0.768 -6.636 3.587 1.00 0.00 N ATOM 122 CA PRO A 228 0.039 -6.962 4.758 1.00 0.00 C ATOM 123 C PRO A 228 1.367 -7.636 4.373 1.00 0.00 C ATOM 124 O PRO A 228 2.235 -7.805 5.234 1.00 0.00 O ATOM 125 CB PRO A 228 -0.844 -7.936 5.540 1.00 0.00 C ATOM 126 CG PRO A 228 -1.517 -8.747 4.433 1.00 0.00 C ATOM 127 CD PRO A 228 -1.730 -7.705 3.337 1.00 0.00 C ATOM 0 HA PRO A 228 0.318 -6.073 5.324 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.257 -8.569 6.205 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.573 -7.413 6.159 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.887 -9.569 4.093 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.459 -9.183 4.766 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.576 -8.143 2.351 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.750 -7.322 3.359 1.00 0.00 H new ATOM 135 N ASP A 229 1.514 -8.048 3.114 1.00 0.00 N ATOM 136 CA ASP A 229 2.633 -8.844 2.630 1.00 0.00 C ATOM 137 C ASP A 229 3.724 -7.960 2.039 1.00 0.00 C ATOM 138 O ASP A 229 4.904 -8.236 2.237 1.00 0.00 O ATOM 139 CB ASP A 229 2.130 -9.837 1.582 1.00 0.00 C ATOM 140 CG ASP A 229 3.241 -10.819 1.241 1.00 0.00 C ATOM 141 OD1 ASP A 229 3.325 -11.860 1.934 1.00 0.00 O ATOM 142 OD2 ASP A 229 4.015 -10.565 0.291 1.00 0.00 O ATOM 0 H ASP A 229 0.836 -7.829 2.384 1.00 0.00 H new ATOM 0 HA ASP A 229 3.066 -9.386 3.471 1.00 0.00 H new ATOM 0 HB2 ASP A 229 1.260 -10.373 1.961 1.00 0.00 H new ATOM 0 HB3 ASP A 229 1.811 -9.306 0.685 1.00 0.00 H new ATOM 147 N ALA A 230 3.342 -6.880 1.352 1.00 0.00 N ATOM 148 CA ALA A 230 4.263 -5.879 0.837 1.00 0.00 C ATOM 149 C ALA A 230 5.094 -5.273 1.969 1.00 0.00 C ATOM 150 O ALA A 230 4.612 -5.127 3.094 1.00 0.00 O ATOM 151 CB ALA A 230 3.460 -4.781 0.147 1.00 0.00 C ATOM 0 H ALA A 230 2.365 -6.679 1.138 1.00 0.00 H new ATOM 0 HA ALA A 230 4.943 -6.351 0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 230 4.140 -4.024 -0.244 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.886 -5.211 -0.674 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.780 -4.322 0.864 1.00 0.00 H new ATOM 157 N LYS A 231 6.309 -4.824 1.651 1.00 0.00 N ATOM 158 CA LYS A 231 7.291 -4.304 2.610 1.00 0.00 C ATOM 159 C LYS A 231 8.078 -3.142 1.998 1.00 0.00 C ATOM 160 O LYS A 231 8.267 -3.140 0.777 1.00 0.00 O ATOM 161 CB LYS A 231 8.273 -5.431 2.961 1.00 0.00 C ATOM 162 CG LYS A 231 7.694 -6.476 3.923 1.00 0.00 C ATOM 163 CD LYS A 231 8.715 -7.588 4.190 1.00 0.00 C ATOM 164 CE LYS A 231 9.865 -7.162 5.101 1.00 0.00 C ATOM 165 NZ LYS A 231 9.668 -7.603 6.489 1.00 0.00 N ATOM 0 H LYS A 231 6.650 -4.811 0.690 1.00 0.00 H new ATOM 0 HA LYS A 231 6.769 -3.949 3.499 1.00 0.00 H new ATOM 0 HB2 LYS A 231 8.584 -5.929 2.043 1.00 0.00 H new ATOM 0 HB3 LYS A 231 9.167 -4.996 3.407 1.00 0.00 H new ATOM 0 HG2 LYS A 231 7.415 -5.998 4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 231 6.785 -6.903 3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 231 8.203 -8.438 4.640 1.00 0.00 H new ATOM 0 HD3 LYS A 231 9.124 -7.929 3.239 1.00 0.00 H new ATOM 0 HE2 LYS A 231 10.799 -7.574 4.720 1.00 0.00 H new ATOM 0 HE3 LYS A 231 9.962 -6.077 5.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 10.473 -7.291 7.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 8.790 -7.190 6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 9.602 -8.640 6.518 1.00 0.00 H new ATOM 179 N LYS A 232 8.552 -2.186 2.817 1.00 0.00 N ATOM 180 CA LYS A 232 9.343 -1.057 2.330 1.00 0.00 C ATOM 181 C LYS A 232 10.551 -1.509 1.498 1.00 0.00 C ATOM 182 O LYS A 232 11.123 -2.566 1.789 1.00 0.00 O ATOM 183 CB LYS A 232 9.741 -0.078 3.455 1.00 0.00 C ATOM 184 CG LYS A 232 10.954 -0.519 4.279 1.00 0.00 C ATOM 185 CD LYS A 232 11.453 0.582 5.234 1.00 0.00 C ATOM 186 CE LYS A 232 12.746 1.286 4.782 1.00 0.00 C ATOM 187 NZ LYS A 232 13.939 0.407 4.888 1.00 0.00 N ATOM 0 H LYS A 232 8.396 -2.179 3.825 1.00 0.00 H new ATOM 0 HA LYS A 232 8.692 -0.498 1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.952 0.896 3.014 1.00 0.00 H new ATOM 0 HB3 LYS A 232 8.891 0.052 4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 232 10.693 -1.405 4.857 1.00 0.00 H new ATOM 0 HG3 LYS A 232 11.762 -0.804 3.605 1.00 0.00 H new ATOM 0 HD2 LYS A 232 10.668 1.330 5.347 1.00 0.00 H new ATOM 0 HD3 LYS A 232 11.619 0.143 6.218 1.00 0.00 H new ATOM 0 HE2 LYS A 232 12.634 1.618 3.750 1.00 0.00 H new ATOM 0 HE3 LYS A 232 12.901 2.178 5.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 14.742 0.955 5.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 13.732 -0.382 5.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 14.179 0.032 3.948 1.00 0.00 H new ATOM 201 N PRO A 233 10.990 -0.710 0.514 1.00 0.00 N ATOM 202 CA PRO A 233 12.274 -0.898 -0.154 1.00 0.00 C ATOM 203 C PRO A 233 13.448 -0.682 0.799 1.00 0.00 C ATOM 204 O PRO A 233 13.386 0.085 1.761 1.00 0.00 O ATOM 205 CB PRO A 233 12.315 0.122 -1.303 1.00 0.00 C ATOM 206 CG PRO A 233 10.910 0.720 -1.377 1.00 0.00 C ATOM 207 CD PRO A 233 10.316 0.477 0.008 1.00 0.00 C ATOM 0 HA PRO A 233 12.366 -1.921 -0.520 1.00 0.00 H new ATOM 0 HB2 PRO A 233 13.060 0.895 -1.114 1.00 0.00 H new ATOM 0 HB3 PRO A 233 12.586 -0.358 -2.243 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.944 1.784 -1.613 1.00 0.00 H new ATOM 0 HG3 PRO A 233 10.315 0.240 -2.154 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.482 1.333 0.663 1.00 0.00 H new ATOM 0 HD3 PRO A 233 9.238 0.323 -0.048 1.00 0.00 H new ATOM 215 N GLU A 234 14.573 -1.287 0.434 1.00 0.00 N ATOM 216 CA GLU A 234 15.911 -0.870 0.822 1.00 0.00 C ATOM 217 C GLU A 234 16.202 0.506 0.208 1.00 0.00 C ATOM 218 O GLU A 234 16.674 1.431 0.873 1.00 0.00 O ATOM 219 CB GLU A 234 16.871 -1.899 0.216 1.00 0.00 C ATOM 220 CG GLU A 234 16.875 -3.227 0.974 1.00 0.00 C ATOM 221 CD GLU A 234 18.004 -4.143 0.499 1.00 0.00 C ATOM 222 OE1 GLU A 234 17.789 -4.901 -0.473 1.00 0.00 O ATOM 223 OE2 GLU A 234 19.094 -4.148 1.120 1.00 0.00 O ATOM 0 H GLU A 234 14.575 -2.114 -0.164 1.00 0.00 H new ATOM 0 HA GLU A 234 16.017 -0.807 1.905 1.00 0.00 H new ATOM 0 HB2 GLU A 234 16.594 -2.080 -0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 234 17.880 -1.487 0.209 1.00 0.00 H new ATOM 0 HG2 GLU A 234 16.985 -3.037 2.042 1.00 0.00 H new ATOM 0 HG3 GLU A 234 15.917 -3.728 0.836 1.00 0.00 H new ATOM 230 N ASP A 235 15.871 0.648 -1.079 1.00 0.00 N ATOM 231 CA ASP A 235 16.279 1.746 -1.957 1.00 0.00 C ATOM 232 C ASP A 235 15.301 2.918 -1.833 1.00 0.00 C ATOM 233 O ASP A 235 15.179 3.755 -2.722 1.00 0.00 O ATOM 234 CB ASP A 235 16.407 1.226 -3.397 1.00 0.00 C ATOM 235 CG ASP A 235 17.471 0.131 -3.515 1.00 0.00 C ATOM 236 OD1 ASP A 235 18.506 0.173 -2.812 1.00 0.00 O ATOM 237 OD2 ASP A 235 17.237 -0.827 -4.287 1.00 0.00 O ATOM 0 H ASP A 235 15.283 -0.033 -1.559 1.00 0.00 H new ATOM 0 HA ASP A 235 17.256 2.125 -1.656 1.00 0.00 H new ATOM 0 HB2 ASP A 235 15.445 0.835 -3.729 1.00 0.00 H new ATOM 0 HB3 ASP A 235 16.661 2.053 -4.060 1.00 0.00 H new ATOM 242 N TRP A 236 14.538 2.955 -0.742 1.00 0.00 N ATOM 243 CA TRP A 236 13.610 4.004 -0.394 1.00 0.00 C ATOM 244 C TRP A 236 14.394 5.238 0.038 1.00 0.00 C ATOM 245 O TRP A 236 15.331 5.129 0.840 1.00 0.00 O ATOM 246 CB TRP A 236 12.711 3.510 0.743 1.00 0.00 C ATOM 247 CG TRP A 236 11.549 4.404 0.990 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.291 5.058 2.138 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.521 4.810 0.044 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.190 5.875 1.959 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.640 5.711 0.705 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.277 4.530 -1.314 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.516 6.253 0.068 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.181 5.108 -1.979 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.290 5.938 -1.280 1.00 0.00 C ATOM 0 H TRP A 236 14.560 2.209 -0.047 1.00 0.00 H new ATOM 0 HA TRP A 236 12.988 4.266 -1.250 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.350 2.510 0.505 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.300 3.427 1.656 1.00 0.00 H new ATOM 0 HD1 TRP A 236 11.855 4.960 3.054 1.00 0.00 H new ATOM 0 HE1 TRP A 236 9.830 6.517 2.665 1.00 0.00 H new ATOM 0 HE3 TRP A 236 10.938 3.865 -1.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 7.837 6.900 0.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.024 4.913 -3.030 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.423 6.337 -1.785 1.00 0.00 H new ATOM 266 N ASP A 237 14.013 6.399 -0.485 1.00 0.00 N ATOM 267 CA ASP A 237 14.682 7.660 -0.219 1.00 0.00 C ATOM 268 C ASP A 237 13.787 8.464 0.713 1.00 0.00 C ATOM 269 O ASP A 237 12.914 9.210 0.276 1.00 0.00 O ATOM 270 CB ASP A 237 15.018 8.414 -1.518 1.00 0.00 C ATOM 271 CG ASP A 237 16.265 7.914 -2.247 1.00 0.00 C ATOM 272 OD1 ASP A 237 17.239 7.496 -1.589 1.00 0.00 O ATOM 273 OD2 ASP A 237 16.303 7.993 -3.499 1.00 0.00 O ATOM 0 H ASP A 237 13.217 6.488 -1.116 1.00 0.00 H new ATOM 0 HA ASP A 237 15.645 7.486 0.262 1.00 0.00 H new ATOM 0 HB2 ASP A 237 14.166 8.342 -2.194 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.150 9.470 -1.284 1.00 0.00 H new ATOM 278 N GLU A 238 13.958 8.248 2.014 1.00 0.00 N ATOM 279 CA GLU A 238 13.143 8.820 3.083 1.00 0.00 C ATOM 280 C GLU A 238 13.276 10.349 3.152 1.00 0.00 C ATOM 281 O GLU A 238 12.441 11.031 3.753 1.00 0.00 O ATOM 282 CB GLU A 238 13.597 8.198 4.414 1.00 0.00 C ATOM 283 CG GLU A 238 13.441 6.666 4.465 1.00 0.00 C ATOM 284 CD GLU A 238 14.423 6.019 5.440 1.00 0.00 C ATOM 285 OE1 GLU A 238 15.649 6.150 5.214 1.00 0.00 O ATOM 286 OE2 GLU A 238 13.981 5.352 6.400 1.00 0.00 O ATOM 0 H GLU A 238 14.700 7.644 2.368 1.00 0.00 H new ATOM 0 HA GLU A 238 12.095 8.598 2.884 1.00 0.00 H new ATOM 0 HB2 GLU A 238 14.642 8.454 4.587 1.00 0.00 H new ATOM 0 HB3 GLU A 238 13.021 8.641 5.227 1.00 0.00 H new ATOM 0 HG2 GLU A 238 12.422 6.416 4.759 1.00 0.00 H new ATOM 0 HG3 GLU A 238 13.596 6.253 3.468 1.00 0.00 H new ATOM 293 N GLU A 239 14.343 10.916 2.587 1.00 0.00 N ATOM 294 CA GLU A 239 14.595 12.348 2.534 1.00 0.00 C ATOM 295 C GLU A 239 13.994 12.968 1.263 1.00 0.00 C ATOM 296 O GLU A 239 13.808 14.186 1.185 1.00 0.00 O ATOM 297 CB GLU A 239 16.116 12.546 2.640 1.00 0.00 C ATOM 298 CG GLU A 239 16.502 13.830 3.371 1.00 0.00 C ATOM 299 CD GLU A 239 16.632 15.028 2.439 1.00 0.00 C ATOM 300 OE1 GLU A 239 17.643 15.076 1.700 1.00 0.00 O ATOM 301 OE2 GLU A 239 15.764 15.936 2.493 1.00 0.00 O ATOM 0 H GLU A 239 15.078 10.368 2.140 1.00 0.00 H new ATOM 0 HA GLU A 239 14.108 12.866 3.361 1.00 0.00 H new ATOM 0 HB2 GLU A 239 16.552 11.693 3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 239 16.545 12.562 1.638 1.00 0.00 H new ATOM 0 HG2 GLU A 239 15.753 14.048 4.132 1.00 0.00 H new ATOM 0 HG3 GLU A 239 17.448 13.676 3.890 1.00 0.00 H new ATOM 308 N MET A 240 13.670 12.137 0.271 1.00 0.00 N ATOM 309 CA MET A 240 12.967 12.522 -0.943 1.00 0.00 C ATOM 310 C MET A 240 11.473 12.369 -0.702 1.00 0.00 C ATOM 311 O MET A 240 10.736 13.358 -0.682 1.00 0.00 O ATOM 312 CB MET A 240 13.423 11.666 -2.136 1.00 0.00 C ATOM 313 CG MET A 240 14.741 12.125 -2.773 1.00 0.00 C ATOM 314 SD MET A 240 16.268 11.993 -1.787 1.00 0.00 S ATOM 315 CE MET A 240 16.463 13.705 -1.232 1.00 0.00 C ATOM 0 H MET A 240 13.900 11.144 0.297 1.00 0.00 H new ATOM 0 HA MET A 240 13.195 13.560 -1.187 1.00 0.00 H new ATOM 0 HB2 MET A 240 13.532 10.633 -1.806 1.00 0.00 H new ATOM 0 HB3 MET A 240 12.642 11.677 -2.896 1.00 0.00 H new ATOM 0 HG2 MET A 240 14.886 11.551 -3.688 1.00 0.00 H new ATOM 0 HG3 MET A 240 14.623 13.168 -3.066 1.00 0.00 H new ATOM 0 HE1 MET A 240 17.184 13.743 -0.415 1.00 0.00 H new ATOM 0 HE2 MET A 240 16.820 14.317 -2.060 1.00 0.00 H new ATOM 0 HE3 MET A 240 15.503 14.087 -0.886 1.00 0.00 H new ATOM 325 N ASP A 241 11.029 11.123 -0.542 1.00 0.00 N ATOM 326 CA ASP A 241 9.628 10.760 -0.642 1.00 0.00 C ATOM 327 C ASP A 241 8.916 10.990 0.688 1.00 0.00 C ATOM 328 O ASP A 241 7.938 11.737 0.728 1.00 0.00 O ATOM 329 CB ASP A 241 9.484 9.310 -1.114 1.00 0.00 C ATOM 330 CG ASP A 241 8.137 9.170 -1.812 1.00 0.00 C ATOM 331 OD1 ASP A 241 7.096 9.038 -1.132 1.00 0.00 O ATOM 332 OD2 ASP A 241 8.114 9.304 -3.059 1.00 0.00 O ATOM 0 H ASP A 241 11.643 10.334 -0.338 1.00 0.00 H new ATOM 0 HA ASP A 241 9.152 11.401 -1.384 1.00 0.00 H new ATOM 0 HB2 ASP A 241 10.294 9.049 -1.795 1.00 0.00 H new ATOM 0 HB3 ASP A 241 9.547 8.626 -0.267 1.00 0.00 H new ATOM 337 N GLY A 242 9.434 10.433 1.785 1.00 0.00 N ATOM 338 CA GLY A 242 8.829 10.506 3.110 1.00 0.00 C ATOM 339 C GLY A 242 8.580 9.097 3.633 1.00 0.00 C ATOM 340 O GLY A 242 9.385 8.192 3.389 1.00 0.00 O ATOM 0 H GLY A 242 10.307 9.906 1.772 1.00 0.00 H new ATOM 0 HA2 GLY A 242 9.485 11.048 3.792 1.00 0.00 H new ATOM 0 HA3 GLY A 242 7.891 11.059 3.063 1.00 0.00 H new ATOM 344 N GLU A 243 7.490 8.904 4.373 1.00 0.00 N ATOM 345 CA GLU A 243 7.053 7.606 4.813 1.00 0.00 C ATOM 346 C GLU A 243 6.579 6.819 3.594 1.00 0.00 C ATOM 347 O GLU A 243 5.770 7.305 2.798 1.00 0.00 O ATOM 348 CB GLU A 243 5.936 7.801 5.846 1.00 0.00 C ATOM 349 CG GLU A 243 6.515 7.865 7.266 1.00 0.00 C ATOM 350 CD GLU A 243 5.472 8.000 8.380 1.00 0.00 C ATOM 351 OE1 GLU A 243 4.321 7.522 8.235 1.00 0.00 O ATOM 352 OE2 GLU A 243 5.846 8.525 9.454 1.00 0.00 O ATOM 0 H GLU A 243 6.885 9.665 4.682 1.00 0.00 H new ATOM 0 HA GLU A 243 7.858 7.043 5.285 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.390 8.719 5.629 1.00 0.00 H new ATOM 0 HB3 GLU A 243 5.222 6.981 5.776 1.00 0.00 H new ATOM 0 HG2 GLU A 243 7.102 6.964 7.445 1.00 0.00 H new ATOM 0 HG3 GLU A 243 7.201 8.710 7.326 1.00 0.00 H new ATOM 359 N TRP A 244 7.079 5.592 3.448 1.00 0.00 N ATOM 360 CA TRP A 244 6.548 4.652 2.474 1.00 0.00 C ATOM 361 C TRP A 244 5.122 4.289 2.889 1.00 0.00 C ATOM 362 O TRP A 244 4.804 4.293 4.085 1.00 0.00 O ATOM 363 CB TRP A 244 7.455 3.413 2.432 1.00 0.00 C ATOM 364 CG TRP A 244 7.013 2.353 1.477 1.00 0.00 C ATOM 365 CD1 TRP A 244 6.987 2.463 0.131 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.471 1.036 1.781 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.454 1.310 -0.412 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.102 0.400 0.562 1.00 0.00 C ATOM 369 CE3 TRP A 244 6.281 0.307 2.970 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.514 -0.874 0.536 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.744 -0.991 2.954 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.313 -1.562 1.744 1.00 0.00 C ATOM 0 H TRP A 244 7.857 5.228 3.999 1.00 0.00 H new ATOM 0 HA TRP A 244 6.523 5.087 1.475 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.464 3.726 2.165 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.508 2.983 3.432 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.329 3.318 -0.432 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.335 1.151 -1.413 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.554 0.755 3.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.219 -1.320 -0.402 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.662 -1.552 3.874 1.00 0.00 H new ATOM 0 HH2 TRP A 244 4.829 -2.527 1.743 1.00 0.00 H new ATOM 383 N GLU A 245 4.263 3.922 1.943 1.00 0.00 N ATOM 384 CA GLU A 245 2.926 3.434 2.235 1.00 0.00 C ATOM 385 C GLU A 245 2.629 2.268 1.293 1.00 0.00 C ATOM 386 O GLU A 245 2.916 2.355 0.096 1.00 0.00 O ATOM 387 CB GLU A 245 1.933 4.593 2.158 1.00 0.00 C ATOM 388 CG GLU A 245 0.470 4.322 2.535 1.00 0.00 C ATOM 389 CD GLU A 245 0.247 4.400 4.054 1.00 0.00 C ATOM 390 OE1 GLU A 245 0.995 3.757 4.829 1.00 0.00 O ATOM 391 OE2 GLU A 245 -0.668 5.128 4.496 1.00 0.00 O ATOM 0 H GLU A 245 4.480 3.956 0.947 1.00 0.00 H new ATOM 0 HA GLU A 245 2.837 3.047 3.250 1.00 0.00 H new ATOM 0 HB2 GLU A 245 2.301 5.390 2.804 1.00 0.00 H new ATOM 0 HB3 GLU A 245 1.948 4.977 1.138 1.00 0.00 H new ATOM 0 HG2 GLU A 245 -0.174 5.046 2.036 1.00 0.00 H new ATOM 0 HG3 GLU A 245 0.179 3.335 2.175 1.00 0.00 H new ATOM 398 N PRO A 246 2.090 1.161 1.818 1.00 0.00 N ATOM 399 CA PRO A 246 1.957 -0.087 1.085 1.00 0.00 C ATOM 400 C PRO A 246 0.890 -0.016 -0.022 1.00 0.00 C ATOM 401 O PRO A 246 0.065 0.910 -0.073 1.00 0.00 O ATOM 402 CB PRO A 246 1.640 -1.146 2.152 1.00 0.00 C ATOM 403 CG PRO A 246 1.083 -0.372 3.345 1.00 0.00 C ATOM 404 CD PRO A 246 1.654 1.035 3.194 1.00 0.00 C ATOM 0 HA PRO A 246 2.871 -0.331 0.543 1.00 0.00 H new ATOM 0 HB2 PRO A 246 0.915 -1.871 1.782 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.535 -1.703 2.429 1.00 0.00 H new ATOM 0 HG2 PRO A 246 -0.007 -0.360 3.336 1.00 0.00 H new ATOM 0 HG3 PRO A 246 1.389 -0.824 4.288 1.00 0.00 H new ATOM 0 HD2 PRO A 246 0.901 1.786 3.432 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.487 1.191 3.880 1.00 0.00 H new ATOM 412 N PRO A 247 0.871 -1.009 -0.925 1.00 0.00 N ATOM 413 CA PRO A 247 -0.226 -1.188 -1.849 1.00 0.00 C ATOM 414 C PRO A 247 -1.491 -1.658 -1.131 1.00 0.00 C ATOM 415 O PRO A 247 -1.537 -1.803 0.093 1.00 0.00 O ATOM 416 CB PRO A 247 0.235 -2.187 -2.902 1.00 0.00 C ATOM 417 CG PRO A 247 1.413 -2.923 -2.267 1.00 0.00 C ATOM 418 CD PRO A 247 1.802 -2.113 -1.031 1.00 0.00 C ATOM 0 HA PRO A 247 -0.490 -0.241 -2.320 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.565 -2.878 -3.166 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.535 -1.681 -3.820 1.00 0.00 H new ATOM 0 HG2 PRO A 247 1.135 -3.941 -1.994 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.248 -2.996 -2.964 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.763 -2.735 -0.137 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.824 -1.746 -1.119 1.00 0.00 H new ATOM 426 N VAL A 248 -2.534 -1.896 -1.913 1.00 0.00 N ATOM 427 CA VAL A 248 -3.791 -2.454 -1.494 1.00 0.00 C ATOM 428 C VAL A 248 -4.075 -3.709 -2.298 1.00 0.00 C ATOM 429 O VAL A 248 -3.270 -4.105 -3.146 1.00 0.00 O ATOM 430 CB VAL A 248 -4.877 -1.399 -1.700 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.666 -0.265 -0.699 1.00 0.00 C ATOM 432 CG2 VAL A 248 -4.957 -0.811 -3.123 1.00 0.00 C ATOM 0 H VAL A 248 -2.514 -1.690 -2.912 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.765 -2.731 -0.440 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.824 -1.914 -1.542 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.437 0.492 -0.839 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.725 -0.659 0.315 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.685 0.182 -0.858 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.757 -0.072 -3.167 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -4.009 -0.334 -3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.161 -1.610 -3.836 1.00 0.00 H new ATOM 442 N ILE A 249 -5.234 -4.304 -2.045 1.00 0.00 N ATOM 443 CA ILE A 249 -5.871 -5.364 -2.787 1.00 0.00 C ATOM 444 C ILE A 249 -7.350 -4.946 -2.866 1.00 0.00 C ATOM 445 O ILE A 249 -7.822 -4.160 -2.031 1.00 0.00 O ATOM 446 CB ILE A 249 -5.590 -6.728 -2.093 1.00 0.00 C ATOM 447 CG1 ILE A 249 -6.386 -6.963 -0.792 1.00 0.00 C ATOM 448 CG2 ILE A 249 -4.085 -6.848 -1.763 1.00 0.00 C ATOM 449 CD1 ILE A 249 -6.362 -8.419 -0.307 1.00 0.00 C ATOM 0 H ILE A 249 -5.796 -4.025 -1.241 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.494 -5.509 -3.799 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.915 -7.485 -2.807 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -5.982 -6.322 -0.009 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -7.421 -6.659 -0.950 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.894 -7.805 -1.277 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.505 -6.786 -2.684 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.793 -6.038 -1.095 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -6.942 -8.506 0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -6.794 -9.064 -1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -5.333 -8.722 -0.116 1.00 0.00 H new ATOM 461 N GLN A 250 -8.098 -5.433 -3.854 1.00 0.00 N ATOM 462 CA GLN A 250 -9.547 -5.259 -3.808 1.00 0.00 C ATOM 463 C GLN A 250 -10.075 -6.101 -2.648 1.00 0.00 C ATOM 464 O GLN A 250 -9.494 -7.127 -2.298 1.00 0.00 O ATOM 465 CB GLN A 250 -10.224 -5.652 -5.127 1.00 0.00 C ATOM 466 CG GLN A 250 -10.210 -4.508 -6.147 1.00 0.00 C ATOM 467 CD GLN A 250 -10.979 -4.840 -7.428 1.00 0.00 C ATOM 468 OE1 GLN A 250 -10.507 -4.569 -8.532 1.00 0.00 O ATOM 469 NE2 GLN A 250 -12.184 -5.392 -7.343 1.00 0.00 N ATOM 0 H GLN A 250 -7.741 -5.934 -4.668 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.781 -4.205 -3.658 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -9.717 -6.520 -5.549 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -11.254 -5.949 -4.931 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -10.642 -3.617 -5.691 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -9.178 -4.268 -6.401 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -12.578 -5.618 -6.430 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -12.715 -5.590 -8.191 1.00 0.00 H new ATOM 478 N ASN A 251 -11.171 -5.661 -2.029 1.00 0.00 N ATOM 479 CA ASN A 251 -11.790 -6.460 -0.982 1.00 0.00 C ATOM 480 C ASN A 251 -12.608 -7.573 -1.652 1.00 0.00 C ATOM 481 O ASN A 251 -13.580 -7.252 -2.349 1.00 0.00 O ATOM 482 CB ASN A 251 -12.678 -5.598 -0.084 1.00 0.00 C ATOM 483 CG ASN A 251 -13.284 -6.399 1.067 1.00 0.00 C ATOM 484 OD1 ASN A 251 -13.260 -7.621 1.112 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.853 -5.729 2.039 1.00 0.00 N ATOM 0 H ASN A 251 -11.636 -4.776 -2.231 1.00 0.00 H new ATOM 0 HA ASN A 251 -11.019 -6.894 -0.345 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -12.092 -4.772 0.319 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -13.478 -5.159 -0.680 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -14.271 -6.227 2.825 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -13.878 -4.710 2.010 1.00 0.00 H new ATOM 492 N PRO A 252 -12.288 -8.859 -1.432 1.00 0.00 N ATOM 493 CA PRO A 252 -13.012 -9.972 -2.030 1.00 0.00 C ATOM 494 C PRO A 252 -14.439 -10.140 -1.487 1.00 0.00 C ATOM 495 O PRO A 252 -15.205 -10.916 -2.068 1.00 0.00 O ATOM 496 CB PRO A 252 -12.140 -11.198 -1.745 1.00 0.00 C ATOM 497 CG PRO A 252 -11.449 -10.844 -0.438 1.00 0.00 C ATOM 498 CD PRO A 252 -11.202 -9.349 -0.594 1.00 0.00 C ATOM 0 HA PRO A 252 -13.166 -9.808 -3.097 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -12.739 -12.104 -1.650 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -11.421 -11.374 -2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -12.076 -11.064 0.426 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -10.519 -11.398 -0.307 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -11.198 -8.849 0.375 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -10.233 -9.158 -1.056 1.00 0.00 H new ATOM 506 N GLU A 253 -14.823 -9.458 -0.404 1.00 0.00 N ATOM 507 CA GLU A 253 -16.173 -9.489 0.162 1.00 0.00 C ATOM 508 C GLU A 253 -17.012 -8.283 -0.289 1.00 0.00 C ATOM 509 O GLU A 253 -18.246 -8.317 -0.225 1.00 0.00 O ATOM 510 CB GLU A 253 -16.103 -9.509 1.697 1.00 0.00 C ATOM 511 CG GLU A 253 -15.451 -10.774 2.275 1.00 0.00 C ATOM 512 CD GLU A 253 -15.538 -10.738 3.801 1.00 0.00 C ATOM 513 OE1 GLU A 253 -14.647 -10.136 4.453 1.00 0.00 O ATOM 514 OE2 GLU A 253 -16.544 -11.226 4.372 1.00 0.00 O ATOM 0 H GLU A 253 -14.187 -8.854 0.116 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.655 -10.396 -0.203 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -15.544 -8.637 2.037 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -17.112 -9.417 2.098 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -15.953 -11.663 1.892 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -14.409 -10.836 1.960 1.00 0.00 H new