USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=0 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=-0.00435 X(o=-0.0043,f=-0.0043) 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 180:sc= 0 (180deg=0) USER MOD Single : A 250 GLN : amide:sc= -0.1 X(o=-0.1,f=0) USER MOD Single : A 251 ASN : amide:sc= 0.985 K(o=0.99,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -14.893 -3.714 3.842 1.00 0.00 N ATOM 31 CA PRO A 222 -14.556 -2.393 3.353 1.00 0.00 C ATOM 32 C PRO A 222 -14.384 -2.351 1.845 1.00 0.00 C ATOM 33 O PRO A 222 -14.235 -3.374 1.180 1.00 0.00 O ATOM 34 CB PRO A 222 -13.254 -1.986 4.030 1.00 0.00 C ATOM 35 CG PRO A 222 -12.632 -3.295 4.524 1.00 0.00 C ATOM 36 CD PRO A 222 -13.758 -4.330 4.503 1.00 0.00 C ATOM 0 HA PRO A 222 -15.372 -1.709 3.587 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -12.591 -1.474 3.333 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -13.438 -1.301 4.857 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -11.807 -3.602 3.881 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -12.227 -3.180 5.529 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -13.445 -5.229 3.972 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -14.021 -4.634 5.516 1.00 0.00 H new ATOM 44 N GLU A 223 -14.339 -1.128 1.335 1.00 0.00 N ATOM 45 CA GLU A 223 -14.275 -0.803 -0.087 1.00 0.00 C ATOM 46 C GLU A 223 -12.987 -1.305 -0.744 1.00 0.00 C ATOM 47 O GLU A 223 -13.011 -1.675 -1.917 1.00 0.00 O ATOM 48 CB GLU A 223 -14.391 0.718 -0.226 1.00 0.00 C ATOM 49 CG GLU A 223 -15.808 1.190 0.137 1.00 0.00 C ATOM 50 CD GLU A 223 -15.805 2.615 0.681 1.00 0.00 C ATOM 51 OE1 GLU A 223 -15.490 2.801 1.881 1.00 0.00 O ATOM 52 OE2 GLU A 223 -16.144 3.550 -0.075 1.00 0.00 O ATOM 0 H GLU A 223 -14.346 -0.297 1.926 1.00 0.00 H new ATOM 0 HA GLU A 223 -15.094 -1.305 -0.602 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -13.663 1.204 0.423 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.154 1.014 -1.248 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -16.446 1.138 -0.745 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -16.237 0.518 0.880 1.00 0.00 H new ATOM 59 N HIS A 224 -11.879 -1.355 0.002 1.00 0.00 N ATOM 60 CA HIS A 224 -10.624 -2.008 -0.368 1.00 0.00 C ATOM 61 C HIS A 224 -10.033 -2.602 0.912 1.00 0.00 C ATOM 62 O HIS A 224 -10.443 -2.226 2.014 1.00 0.00 O ATOM 63 CB HIS A 224 -9.631 -1.020 -1.014 1.00 0.00 C ATOM 64 CG HIS A 224 -10.142 -0.280 -2.227 1.00 0.00 C ATOM 65 ND1 HIS A 224 -10.800 0.932 -2.223 1.00 0.00 N ATOM 66 CD2 HIS A 224 -10.014 -0.681 -3.530 1.00 0.00 C ATOM 67 CE1 HIS A 224 -11.082 1.244 -3.498 1.00 0.00 C ATOM 68 NE2 HIS A 224 -10.619 0.295 -4.332 1.00 0.00 N ATOM 0 H HIS A 224 -11.833 -0.920 0.923 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.814 -2.782 -1.111 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -9.334 -0.288 -0.263 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.733 -1.569 -1.297 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -9.534 -1.585 -3.876 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -11.608 2.134 -3.811 1.00 0.00 H new ATOM 0 HE2 HIS A 224 -10.694 0.288 -5.349 1.00 0.00 H new ATOM 76 N ILE A 225 -9.053 -3.489 0.786 1.00 0.00 N ATOM 77 CA ILE A 225 -8.316 -4.085 1.897 1.00 0.00 C ATOM 78 C ILE A 225 -6.851 -3.655 1.722 1.00 0.00 C ATOM 79 O ILE A 225 -6.460 -3.327 0.601 1.00 0.00 O ATOM 80 CB ILE A 225 -8.625 -5.592 1.888 1.00 0.00 C ATOM 81 CG1 ILE A 225 -10.057 -5.717 2.449 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.637 -6.453 2.684 1.00 0.00 C ATOM 83 CD1 ILE A 225 -10.443 -7.135 2.806 1.00 0.00 C ATOM 0 H ILE A 225 -8.738 -3.826 -0.124 1.00 0.00 H new ATOM 0 HA ILE A 225 -8.597 -3.754 2.897 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.530 -5.977 0.873 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -10.147 -5.090 3.336 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -10.762 -5.331 1.713 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.934 -7.500 2.621 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.636 -6.334 2.270 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -7.638 -6.138 3.727 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -11.462 -7.148 3.194 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -10.385 -7.763 1.917 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -9.761 -7.518 3.565 1.00 0.00 H new ATOM 95 N PRO A 226 -6.040 -3.513 2.782 1.00 0.00 N ATOM 96 CA PRO A 226 -4.664 -3.083 2.612 1.00 0.00 C ATOM 97 C PRO A 226 -3.772 -4.258 2.216 1.00 0.00 C ATOM 98 O PRO A 226 -4.150 -5.426 2.361 1.00 0.00 O ATOM 99 CB PRO A 226 -4.251 -2.519 3.961 1.00 0.00 C ATOM 100 CG PRO A 226 -5.072 -3.333 4.964 1.00 0.00 C ATOM 101 CD PRO A 226 -6.317 -3.781 4.185 1.00 0.00 C ATOM 0 HA PRO A 226 -4.566 -2.343 1.817 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -3.181 -2.635 4.132 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -4.472 -1.454 4.034 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -4.508 -4.189 5.333 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -5.344 -2.732 5.832 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -6.516 -4.840 4.346 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -7.201 -3.236 4.518 1.00 0.00 H new ATOM 109 N ASP A 227 -2.563 -3.914 1.783 1.00 0.00 N ATOM 110 CA ASP A 227 -1.449 -4.833 1.620 1.00 0.00 C ATOM 111 C ASP A 227 -0.718 -4.878 2.975 1.00 0.00 C ATOM 112 O ASP A 227 -0.222 -3.837 3.430 1.00 0.00 O ATOM 113 CB ASP A 227 -0.520 -4.369 0.484 1.00 0.00 C ATOM 114 CG ASP A 227 0.581 -5.380 0.189 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.997 -6.105 1.114 1.00 0.00 O ATOM 116 OD2 ASP A 227 1.026 -5.450 -0.984 1.00 0.00 O ATOM 0 H ASP A 227 -2.327 -2.955 1.528 1.00 0.00 H new ATOM 0 HA ASP A 227 -1.792 -5.829 1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.108 -4.202 -0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 227 -0.070 -3.413 0.753 1.00 0.00 H new ATOM 121 N PRO A 228 -0.725 -6.013 3.696 1.00 0.00 N ATOM 122 CA PRO A 228 -0.002 -6.168 4.954 1.00 0.00 C ATOM 123 C PRO A 228 1.417 -6.716 4.768 1.00 0.00 C ATOM 124 O PRO A 228 2.214 -6.695 5.712 1.00 0.00 O ATOM 125 CB PRO A 228 -0.835 -7.203 5.702 1.00 0.00 C ATOM 126 CG PRO A 228 -1.322 -8.143 4.601 1.00 0.00 C ATOM 127 CD PRO A 228 -1.489 -7.219 3.398 1.00 0.00 C ATOM 0 HA PRO A 228 0.117 -5.211 5.461 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.241 -7.733 6.446 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.668 -6.740 6.230 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.602 -8.936 4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.261 -8.626 4.871 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.123 -7.696 2.489 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.540 -6.982 3.233 1.00 0.00 H new ATOM 135 N ASP A 229 1.714 -7.273 3.595 1.00 0.00 N ATOM 136 CA ASP A 229 2.746 -8.290 3.383 1.00 0.00 C ATOM 137 C ASP A 229 3.873 -7.776 2.488 1.00 0.00 C ATOM 138 O ASP A 229 4.983 -8.326 2.486 1.00 0.00 O ATOM 139 CB ASP A 229 2.090 -9.538 2.767 1.00 0.00 C ATOM 140 CG ASP A 229 2.854 -10.818 3.095 1.00 0.00 C ATOM 141 OD1 ASP A 229 3.211 -11.024 4.274 1.00 0.00 O ATOM 142 OD2 ASP A 229 3.010 -11.692 2.208 1.00 0.00 O ATOM 0 H ASP A 229 1.226 -7.021 2.735 1.00 0.00 H new ATOM 0 HA ASP A 229 3.196 -8.541 4.344 1.00 0.00 H new ATOM 0 HB2 ASP A 229 1.067 -9.625 3.132 1.00 0.00 H new ATOM 0 HB3 ASP A 229 2.033 -9.419 1.685 1.00 0.00 H new ATOM 147 N ALA A 230 3.609 -6.691 1.760 1.00 0.00 N ATOM 148 CA ALA A 230 4.585 -5.850 1.100 1.00 0.00 C ATOM 149 C ALA A 230 5.510 -5.222 2.134 1.00 0.00 C ATOM 150 O ALA A 230 5.139 -5.037 3.295 1.00 0.00 O ATOM 151 CB ALA A 230 3.866 -4.755 0.294 1.00 0.00 C ATOM 0 H ALA A 230 2.654 -6.365 1.612 1.00 0.00 H new ATOM 0 HA ALA A 230 5.181 -6.456 0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 230 4.604 -4.124 -0.201 1.00 0.00 H new ATOM 0 HB2 ALA A 230 3.223 -5.217 -0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 230 3.261 -4.147 0.966 1.00 0.00 H new ATOM 157 N LYS A 231 6.703 -4.818 1.711 1.00 0.00 N ATOM 158 CA LYS A 231 7.680 -4.159 2.568 1.00 0.00 C ATOM 159 C LYS A 231 8.188 -2.911 1.873 1.00 0.00 C ATOM 160 O LYS A 231 8.340 -2.917 0.647 1.00 0.00 O ATOM 161 CB LYS A 231 8.818 -5.136 2.906 1.00 0.00 C ATOM 162 CG LYS A 231 9.659 -5.581 1.692 1.00 0.00 C ATOM 163 CD LYS A 231 10.811 -6.509 2.087 1.00 0.00 C ATOM 164 CE LYS A 231 10.282 -7.845 2.619 1.00 0.00 C ATOM 165 NZ LYS A 231 11.378 -8.806 2.834 1.00 0.00 N ATOM 0 H LYS A 231 7.022 -4.941 0.750 1.00 0.00 H new ATOM 0 HA LYS A 231 7.219 -3.858 3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 231 9.477 -4.668 3.637 1.00 0.00 H new ATOM 0 HB3 LYS A 231 8.392 -6.020 3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 231 9.015 -6.091 0.975 1.00 0.00 H new ATOM 0 HG3 LYS A 231 10.061 -4.701 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 231 11.453 -6.686 1.224 1.00 0.00 H new ATOM 0 HD3 LYS A 231 11.426 -6.028 2.848 1.00 0.00 H new ATOM 0 HE2 LYS A 231 9.750 -7.681 3.556 1.00 0.00 H new ATOM 0 HE3 LYS A 231 9.563 -8.261 1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 10.989 -9.701 3.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 11.869 -8.979 1.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 12.050 -8.417 3.526 1.00 0.00 H new ATOM 179 N LYS A 232 8.486 -1.862 2.651 1.00 0.00 N ATOM 180 CA LYS A 232 9.223 -0.723 2.126 1.00 0.00 C ATOM 181 C LYS A 232 10.464 -1.207 1.378 1.00 0.00 C ATOM 182 O LYS A 232 11.029 -2.236 1.761 1.00 0.00 O ATOM 183 CB LYS A 232 9.555 0.303 3.216 1.00 0.00 C ATOM 184 CG LYS A 232 10.687 -0.096 4.165 1.00 0.00 C ATOM 185 CD LYS A 232 11.037 1.033 5.145 1.00 0.00 C ATOM 186 CE LYS A 232 9.841 1.556 5.954 1.00 0.00 C ATOM 187 NZ LYS A 232 9.188 0.505 6.760 1.00 0.00 N ATOM 0 H LYS A 232 8.228 -1.785 3.635 1.00 0.00 H new ATOM 0 HA LYS A 232 8.585 -0.197 1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.820 1.245 2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 232 8.657 0.487 3.805 1.00 0.00 H new ATOM 0 HG2 LYS A 232 10.395 -0.985 4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 232 11.571 -0.360 3.585 1.00 0.00 H new ATOM 0 HD2 LYS A 232 11.801 0.676 5.836 1.00 0.00 H new ATOM 0 HD3 LYS A 232 11.474 1.861 4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 232 10.177 2.356 6.613 1.00 0.00 H new ATOM 0 HE3 LYS A 232 9.110 1.991 5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 8.389 0.916 7.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 8.840 -0.248 6.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 9.874 0.106 7.432 1.00 0.00 H new ATOM 201 N PRO A 233 10.900 -0.487 0.336 1.00 0.00 N ATOM 202 CA PRO A 233 12.125 -0.847 -0.350 1.00 0.00 C ATOM 203 C PRO A 233 13.287 -0.847 0.640 1.00 0.00 C ATOM 204 O PRO A 233 13.354 -0.022 1.555 1.00 0.00 O ATOM 205 CB PRO A 233 12.324 0.191 -1.458 1.00 0.00 C ATOM 206 CG PRO A 233 10.958 0.858 -1.593 1.00 0.00 C ATOM 207 CD PRO A 233 10.311 0.722 -0.217 1.00 0.00 C ATOM 0 HA PRO A 233 12.075 -1.847 -0.780 1.00 0.00 H new ATOM 0 HB2 PRO A 233 13.096 0.914 -1.193 1.00 0.00 H new ATOM 0 HB3 PRO A 233 12.633 -0.278 -2.392 1.00 0.00 H new ATOM 0 HG2 PRO A 233 11.057 1.905 -1.880 1.00 0.00 H new ATOM 0 HG3 PRO A 233 10.356 0.372 -2.361 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.520 1.589 0.409 1.00 0.00 H new ATOM 0 HD3 PRO A 233 9.227 0.638 -0.293 1.00 0.00 H new ATOM 215 N GLU A 234 14.266 -1.706 0.390 1.00 0.00 N ATOM 216 CA GLU A 234 15.620 -1.540 0.896 1.00 0.00 C ATOM 217 C GLU A 234 16.133 -0.170 0.429 1.00 0.00 C ATOM 218 O GLU A 234 16.731 0.573 1.202 1.00 0.00 O ATOM 219 CB GLU A 234 16.491 -2.686 0.356 1.00 0.00 C ATOM 220 CG GLU A 234 17.039 -3.583 1.469 1.00 0.00 C ATOM 221 CD GLU A 234 17.826 -4.758 0.886 1.00 0.00 C ATOM 222 OE1 GLU A 234 17.304 -5.466 -0.006 1.00 0.00 O ATOM 223 OE2 GLU A 234 18.998 -4.962 1.289 1.00 0.00 O ATOM 0 H GLU A 234 14.140 -2.546 -0.175 1.00 0.00 H new ATOM 0 HA GLU A 234 15.653 -1.575 1.985 1.00 0.00 H new ATOM 0 HB2 GLU A 234 15.903 -3.289 -0.336 1.00 0.00 H new ATOM 0 HB3 GLU A 234 17.323 -2.269 -0.212 1.00 0.00 H new ATOM 0 HG2 GLU A 234 17.683 -3.000 2.127 1.00 0.00 H new ATOM 0 HG3 GLU A 234 16.216 -3.958 2.078 1.00 0.00 H new ATOM 230 N ASP A 235 15.820 0.182 -0.818 1.00 0.00 N ATOM 231 CA ASP A 235 16.315 1.309 -1.604 1.00 0.00 C ATOM 232 C ASP A 235 15.498 2.588 -1.346 1.00 0.00 C ATOM 233 O ASP A 235 15.450 3.493 -2.181 1.00 0.00 O ATOM 234 CB ASP A 235 16.282 0.921 -3.098 1.00 0.00 C ATOM 235 CG ASP A 235 17.155 -0.272 -3.516 1.00 0.00 C ATOM 236 OD1 ASP A 235 17.572 -1.107 -2.676 1.00 0.00 O ATOM 237 OD2 ASP A 235 17.355 -0.454 -4.735 1.00 0.00 O ATOM 0 H ASP A 235 15.149 -0.369 -1.353 1.00 0.00 H new ATOM 0 HA ASP A 235 17.339 1.530 -1.303 1.00 0.00 H new ATOM 0 HB2 ASP A 235 15.250 0.700 -3.370 1.00 0.00 H new ATOM 0 HB3 ASP A 235 16.588 1.789 -3.683 1.00 0.00 H new ATOM 242 N TRP A 236 14.762 2.629 -0.239 1.00 0.00 N ATOM 243 CA TRP A 236 13.873 3.690 0.168 1.00 0.00 C ATOM 244 C TRP A 236 14.638 4.851 0.796 1.00 0.00 C ATOM 245 O TRP A 236 15.204 4.729 1.887 1.00 0.00 O ATOM 246 CB TRP A 236 12.879 3.089 1.148 1.00 0.00 C ATOM 247 CG TRP A 236 11.792 4.023 1.531 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.647 4.594 2.736 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.751 4.580 0.695 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.556 5.438 2.721 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.969 5.477 1.473 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.434 4.437 -0.665 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.883 6.173 0.928 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.335 5.115 -1.224 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.565 5.979 -0.425 1.00 0.00 C ATOM 0 H TRP A 236 14.779 1.865 0.437 1.00 0.00 H new ATOM 0 HA TRP A 236 13.355 4.103 -0.697 1.00 0.00 H new ATOM 0 HB2 TRP A 236 12.440 2.194 0.706 1.00 0.00 H new ATOM 0 HB3 TRP A 236 13.410 2.774 2.046 1.00 0.00 H new ATOM 0 HD1 TRP A 236 12.287 4.420 3.588 1.00 0.00 H new ATOM 0 HE1 TRP A 236 10.226 5.966 3.529 1.00 0.00 H new ATOM 0 HE3 TRP A 236 11.041 3.799 -1.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 8.300 6.847 1.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 9.083 4.972 -2.265 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.722 6.498 -0.856 1.00 0.00 H new ATOM 266 N ASP A 237 14.650 5.981 0.099 1.00 0.00 N ATOM 267 CA ASP A 237 15.356 7.184 0.453 1.00 0.00 C ATOM 268 C ASP A 237 14.370 8.097 1.174 1.00 0.00 C ATOM 269 O ASP A 237 13.630 8.867 0.561 1.00 0.00 O ATOM 270 CB ASP A 237 15.883 7.803 -0.846 1.00 0.00 C ATOM 271 CG ASP A 237 17.342 7.473 -1.107 1.00 0.00 C ATOM 272 OD1 ASP A 237 18.202 7.946 -0.334 1.00 0.00 O ATOM 273 OD2 ASP A 237 17.643 6.835 -2.140 1.00 0.00 O ATOM 0 H ASP A 237 14.135 6.077 -0.776 1.00 0.00 H new ATOM 0 HA ASP A 237 16.203 7.006 1.116 1.00 0.00 H new ATOM 0 HB2 ASP A 237 15.280 7.449 -1.682 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.763 8.885 -0.802 1.00 0.00 H new ATOM 278 N GLU A 238 14.318 7.979 2.496 1.00 0.00 N ATOM 279 CA GLU A 238 13.342 8.662 3.343 1.00 0.00 C ATOM 280 C GLU A 238 13.468 10.180 3.251 1.00 0.00 C ATOM 281 O GLU A 238 12.463 10.889 3.304 1.00 0.00 O ATOM 282 CB GLU A 238 13.559 8.218 4.793 1.00 0.00 C ATOM 283 CG GLU A 238 13.285 6.726 5.005 1.00 0.00 C ATOM 284 CD GLU A 238 13.947 6.247 6.286 1.00 0.00 C ATOM 285 OE1 GLU A 238 13.621 6.778 7.376 1.00 0.00 O ATOM 286 OE2 GLU A 238 14.817 5.352 6.219 1.00 0.00 O ATOM 0 H GLU A 238 14.967 7.393 3.022 1.00 0.00 H new ATOM 0 HA GLU A 238 12.342 8.396 2.999 1.00 0.00 H new ATOM 0 HB2 GLU A 238 14.585 8.439 5.086 1.00 0.00 H new ATOM 0 HB3 GLU A 238 12.908 8.799 5.447 1.00 0.00 H new ATOM 0 HG2 GLU A 238 12.210 6.550 5.055 1.00 0.00 H new ATOM 0 HG3 GLU A 238 13.663 6.155 4.157 1.00 0.00 H new ATOM 293 N GLU A 239 14.692 10.691 3.096 1.00 0.00 N ATOM 294 CA GLU A 239 14.951 12.109 3.026 1.00 0.00 C ATOM 295 C GLU A 239 14.399 12.707 1.727 1.00 0.00 C ATOM 296 O GLU A 239 14.141 13.908 1.655 1.00 0.00 O ATOM 297 CB GLU A 239 16.474 12.339 3.132 1.00 0.00 C ATOM 298 CG GLU A 239 16.772 13.749 3.661 1.00 0.00 C ATOM 299 CD GLU A 239 17.877 14.511 2.920 1.00 0.00 C ATOM 300 OE1 GLU A 239 17.820 14.623 1.673 1.00 0.00 O ATOM 301 OE2 GLU A 239 18.810 15.017 3.586 1.00 0.00 O ATOM 0 H GLU A 239 15.531 10.116 3.016 1.00 0.00 H new ATOM 0 HA GLU A 239 14.446 12.610 3.852 1.00 0.00 H new ATOM 0 HB2 GLU A 239 16.914 11.595 3.796 1.00 0.00 H new ATOM 0 HB3 GLU A 239 16.936 12.206 2.154 1.00 0.00 H new ATOM 0 HG2 GLU A 239 15.855 14.337 3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 239 17.049 13.673 4.712 1.00 0.00 H new ATOM 308 N MET A 240 14.207 11.864 0.712 1.00 0.00 N ATOM 309 CA MET A 240 13.773 12.241 -0.618 1.00 0.00 C ATOM 310 C MET A 240 12.270 12.057 -0.718 1.00 0.00 C ATOM 311 O MET A 240 11.574 12.955 -1.191 1.00 0.00 O ATOM 312 CB MET A 240 14.453 11.337 -1.654 1.00 0.00 C ATOM 313 CG MET A 240 15.947 11.641 -1.817 1.00 0.00 C ATOM 314 SD MET A 240 16.331 13.127 -2.783 1.00 0.00 S ATOM 315 CE MET A 240 16.143 12.445 -4.453 1.00 0.00 C ATOM 0 H MET A 240 14.358 10.860 0.806 1.00 0.00 H new ATOM 0 HA MET A 240 14.038 13.281 -0.807 1.00 0.00 H new ATOM 0 HB2 MET A 240 14.329 10.295 -1.358 1.00 0.00 H new ATOM 0 HB3 MET A 240 13.955 11.456 -2.616 1.00 0.00 H new ATOM 0 HG2 MET A 240 16.390 11.746 -0.827 1.00 0.00 H new ATOM 0 HG3 MET A 240 16.426 10.785 -2.291 1.00 0.00 H new ATOM 0 HE1 MET A 240 16.343 13.224 -5.189 1.00 0.00 H new ATOM 0 HE2 MET A 240 16.847 11.625 -4.592 1.00 0.00 H new ATOM 0 HE3 MET A 240 15.126 12.076 -4.583 1.00 0.00 H new ATOM 325 N ASP A 241 11.784 10.869 -0.363 1.00 0.00 N ATOM 326 CA ASP A 241 10.402 10.473 -0.595 1.00 0.00 C ATOM 327 C ASP A 241 9.506 10.906 0.563 1.00 0.00 C ATOM 328 O ASP A 241 8.671 11.791 0.382 1.00 0.00 O ATOM 329 CB ASP A 241 10.287 8.976 -0.898 1.00 0.00 C ATOM 330 CG ASP A 241 9.086 8.725 -1.808 1.00 0.00 C ATOM 331 OD1 ASP A 241 7.941 9.060 -1.430 1.00 0.00 O ATOM 332 OD2 ASP A 241 9.303 8.251 -2.948 1.00 0.00 O ATOM 0 H ASP A 241 12.344 10.151 0.097 1.00 0.00 H new ATOM 0 HA ASP A 241 10.047 10.994 -1.484 1.00 0.00 H new ATOM 0 HB2 ASP A 241 11.199 8.621 -1.378 1.00 0.00 H new ATOM 0 HB3 ASP A 241 10.176 8.415 0.030 1.00 0.00 H new ATOM 337 N GLY A 242 9.711 10.371 1.770 1.00 0.00 N ATOM 338 CA GLY A 242 8.844 10.612 2.924 1.00 0.00 C ATOM 339 C GLY A 242 8.434 9.302 3.593 1.00 0.00 C ATOM 340 O GLY A 242 9.200 8.333 3.594 1.00 0.00 O ATOM 0 H GLY A 242 10.494 9.750 1.974 1.00 0.00 H new ATOM 0 HA2 GLY A 242 9.362 11.244 3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 242 7.954 11.155 2.606 1.00 0.00 H new ATOM 344 N GLU A 243 7.252 9.269 4.216 1.00 0.00 N ATOM 345 CA GLU A 243 6.651 8.077 4.800 1.00 0.00 C ATOM 346 C GLU A 243 6.263 7.108 3.682 1.00 0.00 C ATOM 347 O GLU A 243 5.528 7.480 2.765 1.00 0.00 O ATOM 348 CB GLU A 243 5.425 8.467 5.651 1.00 0.00 C ATOM 349 CG GLU A 243 5.732 8.258 7.139 1.00 0.00 C ATOM 350 CD GLU A 243 4.653 8.842 8.051 1.00 0.00 C ATOM 351 OE1 GLU A 243 4.576 10.092 8.120 1.00 0.00 O ATOM 352 OE2 GLU A 243 3.982 8.100 8.805 1.00 0.00 O ATOM 0 H GLU A 243 6.672 10.101 4.329 1.00 0.00 H new ATOM 0 HA GLU A 243 7.369 7.583 5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.162 9.509 5.468 1.00 0.00 H new ATOM 0 HB3 GLU A 243 4.564 7.865 5.361 1.00 0.00 H new ATOM 0 HG2 GLU A 243 5.833 7.191 7.339 1.00 0.00 H new ATOM 0 HG3 GLU A 243 6.691 8.719 7.376 1.00 0.00 H new ATOM 359 N TRP A 244 6.751 5.868 3.743 1.00 0.00 N ATOM 360 CA TRP A 244 6.279 4.810 2.859 1.00 0.00 C ATOM 361 C TRP A 244 4.862 4.419 3.281 1.00 0.00 C ATOM 362 O TRP A 244 4.652 4.030 4.437 1.00 0.00 O ATOM 363 CB TRP A 244 7.212 3.593 2.912 1.00 0.00 C ATOM 364 CG TRP A 244 6.883 2.526 1.912 1.00 0.00 C ATOM 365 CD1 TRP A 244 7.052 2.620 0.573 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.347 1.191 2.148 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.614 1.459 -0.034 1.00 0.00 N ATOM 368 CE2 TRP A 244 6.147 0.551 0.890 1.00 0.00 C ATOM 369 CE3 TRP A 244 6.089 0.427 3.304 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.639 -0.752 0.785 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.679 -0.913 3.212 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.393 -1.483 1.959 1.00 0.00 C ATOM 0 H TRP A 244 7.475 5.575 4.399 1.00 0.00 H new ATOM 0 HA TRP A 244 6.273 5.172 1.831 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.237 3.927 2.748 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.174 3.162 3.913 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.467 3.473 0.057 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.634 1.295 -1.041 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.209 0.880 4.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.440 -1.187 -0.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.583 -1.508 4.108 1.00 0.00 H new ATOM 0 HH2 TRP A 244 4.985 -2.481 1.899 1.00 0.00 H new ATOM 383 N GLU A 245 3.895 4.506 2.368 1.00 0.00 N ATOM 384 CA GLU A 245 2.642 3.761 2.459 1.00 0.00 C ATOM 385 C GLU A 245 2.866 2.412 1.750 1.00 0.00 C ATOM 386 O GLU A 245 3.600 2.385 0.757 1.00 0.00 O ATOM 387 CB GLU A 245 1.492 4.561 1.797 1.00 0.00 C ATOM 388 CG GLU A 245 1.548 4.503 0.261 1.00 0.00 C ATOM 389 CD GLU A 245 0.553 5.379 -0.495 1.00 0.00 C ATOM 390 OE1 GLU A 245 -0.647 5.429 -0.127 1.00 0.00 O ATOM 391 OE2 GLU A 245 0.927 5.860 -1.592 1.00 0.00 O ATOM 0 H GLU A 245 3.960 5.099 1.540 1.00 0.00 H new ATOM 0 HA GLU A 245 2.356 3.596 3.498 1.00 0.00 H new ATOM 0 HB2 GLU A 245 0.535 4.167 2.138 1.00 0.00 H new ATOM 0 HB3 GLU A 245 1.542 5.601 2.121 1.00 0.00 H new ATOM 0 HG2 GLU A 245 2.554 4.781 -0.053 1.00 0.00 H new ATOM 0 HG3 GLU A 245 1.393 3.469 -0.046 1.00 0.00 H new ATOM 398 N PRO A 246 2.213 1.316 2.157 1.00 0.00 N ATOM 399 CA PRO A 246 2.038 0.147 1.309 1.00 0.00 C ATOM 400 C PRO A 246 0.826 0.306 0.370 1.00 0.00 C ATOM 401 O PRO A 246 -0.031 1.167 0.608 1.00 0.00 O ATOM 402 CB PRO A 246 1.792 -0.999 2.279 1.00 0.00 C ATOM 403 CG PRO A 246 1.055 -0.324 3.430 1.00 0.00 C ATOM 404 CD PRO A 246 1.489 1.147 3.397 1.00 0.00 C ATOM 0 HA PRO A 246 2.905 -0.014 0.669 1.00 0.00 H new ATOM 0 HB2 PRO A 246 1.194 -1.790 1.826 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.725 -1.455 2.610 1.00 0.00 H new ATOM 0 HG2 PRO A 246 -0.025 -0.416 3.311 1.00 0.00 H new ATOM 0 HG3 PRO A 246 1.311 -0.786 4.383 1.00 0.00 H new ATOM 0 HD2 PRO A 246 0.625 1.811 3.439 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.119 1.388 4.253 1.00 0.00 H new ATOM 412 N PRO A 247 0.705 -0.567 -0.644 1.00 0.00 N ATOM 413 CA PRO A 247 -0.447 -0.632 -1.537 1.00 0.00 C ATOM 414 C PRO A 247 -1.686 -1.254 -0.864 1.00 0.00 C ATOM 415 O PRO A 247 -1.763 -1.394 0.364 1.00 0.00 O ATOM 416 CB PRO A 247 0.032 -1.433 -2.752 1.00 0.00 C ATOM 417 CG PRO A 247 1.273 -2.201 -2.302 1.00 0.00 C ATOM 418 CD PRO A 247 1.672 -1.613 -0.955 1.00 0.00 C ATOM 0 HA PRO A 247 -0.784 0.364 -1.826 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.744 -2.117 -3.096 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.266 -0.771 -3.586 1.00 0.00 H new ATOM 0 HG2 PRO A 247 1.061 -3.266 -2.214 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.080 -2.096 -3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.670 -2.382 -0.183 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.682 -1.205 -0.996 1.00 0.00 H new ATOM 426 N VAL A 248 -2.695 -1.593 -1.669 1.00 0.00 N ATOM 427 CA VAL A 248 -3.924 -2.248 -1.282 1.00 0.00 C ATOM 428 C VAL A 248 -4.152 -3.510 -2.113 1.00 0.00 C ATOM 429 O VAL A 248 -3.382 -3.812 -3.026 1.00 0.00 O ATOM 430 CB VAL A 248 -5.075 -1.259 -1.471 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.971 -0.113 -0.462 1.00 0.00 C ATOM 432 CG2 VAL A 248 -5.194 -0.675 -2.883 1.00 0.00 C ATOM 0 H VAL A 248 -2.663 -1.401 -2.670 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.866 -2.554 -0.237 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.978 -1.846 -1.303 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.799 0.580 -0.612 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -5.013 -0.515 0.550 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -4.027 0.413 -0.605 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -6.037 0.015 -2.922 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -4.277 -0.142 -3.135 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.353 -1.482 -3.598 1.00 0.00 H new ATOM 442 N ILE A 249 -5.228 -4.237 -1.813 1.00 0.00 N ATOM 443 CA ILE A 249 -5.680 -5.427 -2.503 1.00 0.00 C ATOM 444 C ILE A 249 -7.195 -5.256 -2.697 1.00 0.00 C ATOM 445 O ILE A 249 -7.885 -4.710 -1.825 1.00 0.00 O ATOM 446 CB ILE A 249 -5.248 -6.686 -1.698 1.00 0.00 C ATOM 447 CG1 ILE A 249 -6.063 -6.955 -0.414 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.768 -6.581 -1.275 1.00 0.00 C ATOM 449 CD1 ILE A 249 -7.165 -7.997 -0.628 1.00 0.00 C ATOM 0 H ILE A 249 -5.838 -3.989 -1.034 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.231 -5.567 -3.486 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.428 -7.511 -2.388 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -5.392 -7.297 0.374 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -6.510 -6.023 -0.069 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.486 -7.472 -0.713 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.141 -6.498 -2.163 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.630 -5.699 -0.650 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -7.708 -8.149 0.305 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -7.854 -7.645 -1.396 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -6.718 -8.939 -0.946 1.00 0.00 H new ATOM 461 N GLN A 250 -7.720 -5.684 -3.845 1.00 0.00 N ATOM 462 CA GLN A 250 -9.155 -5.691 -4.113 1.00 0.00 C ATOM 463 C GLN A 250 -9.814 -6.652 -3.136 1.00 0.00 C ATOM 464 O GLN A 250 -9.531 -7.853 -3.181 1.00 0.00 O ATOM 465 CB GLN A 250 -9.448 -6.123 -5.556 1.00 0.00 C ATOM 466 CG GLN A 250 -9.301 -4.960 -6.551 1.00 0.00 C ATOM 467 CD GLN A 250 -10.613 -4.258 -6.915 1.00 0.00 C ATOM 468 OE1 GLN A 250 -10.724 -3.712 -8.006 1.00 0.00 O ATOM 469 NE2 GLN A 250 -11.605 -4.195 -6.042 1.00 0.00 N ATOM 0 H GLN A 250 -7.157 -6.037 -4.619 1.00 0.00 H new ATOM 0 HA GLN A 250 -9.552 -4.684 -3.986 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -8.769 -6.928 -5.838 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -10.460 -6.524 -5.615 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -8.616 -4.224 -6.130 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -8.841 -5.337 -7.464 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -11.514 -4.649 -5.133 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -12.461 -3.692 -6.278 1.00 0.00 H new ATOM 478 N ASN A 251 -10.674 -6.115 -2.269 1.00 0.00 N ATOM 479 CA ASN A 251 -11.359 -6.879 -1.238 1.00 0.00 C ATOM 480 C ASN A 251 -12.072 -8.065 -1.897 1.00 0.00 C ATOM 481 O ASN A 251 -12.991 -7.819 -2.682 1.00 0.00 O ATOM 482 CB ASN A 251 -12.386 -6.002 -0.506 1.00 0.00 C ATOM 483 CG ASN A 251 -13.075 -6.754 0.637 1.00 0.00 C ATOM 484 OD1 ASN A 251 -13.106 -7.974 0.700 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.659 -6.065 1.588 1.00 0.00 N ATOM 0 H ASN A 251 -10.914 -5.124 -2.267 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.630 -7.234 -0.510 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.889 -5.117 -0.109 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -13.137 -5.655 -1.216 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -14.124 -6.549 2.356 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -13.648 -5.045 1.560 1.00 0.00 H new ATOM 492 N PRO A 252 -11.721 -9.324 -1.573 1.00 0.00 N ATOM 493 CA PRO A 252 -12.325 -10.497 -2.193 1.00 0.00 C ATOM 494 C PRO A 252 -13.831 -10.626 -1.924 1.00 0.00 C ATOM 495 O PRO A 252 -14.484 -11.485 -2.516 1.00 0.00 O ATOM 496 CB PRO A 252 -11.543 -11.686 -1.625 1.00 0.00 C ATOM 497 CG PRO A 252 -11.051 -11.188 -0.270 1.00 0.00 C ATOM 498 CD PRO A 252 -10.744 -9.727 -0.570 1.00 0.00 C ATOM 0 HA PRO A 252 -12.262 -10.435 -3.279 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -12.176 -12.567 -1.521 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -10.713 -11.965 -2.274 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -11.809 -11.296 0.506 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -10.168 -11.730 0.069 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.828 -9.115 0.328 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -9.727 -9.608 -0.943 1.00 0.00 H new ATOM 506 N GLU A 253 -14.399 -9.810 -1.035 1.00 0.00 N ATOM 507 CA GLU A 253 -15.778 -9.874 -0.588 1.00 0.00 C ATOM 508 C GLU A 253 -16.549 -8.594 -0.929 1.00 0.00 C ATOM 509 O GLU A 253 -17.776 -8.602 -0.845 1.00 0.00 O ATOM 510 CB GLU A 253 -15.796 -10.114 0.930 1.00 0.00 C ATOM 511 CG GLU A 253 -15.011 -11.344 1.411 1.00 0.00 C ATOM 512 CD GLU A 253 -14.706 -11.220 2.901 1.00 0.00 C ATOM 513 OE1 GLU A 253 -13.746 -10.522 3.294 1.00 0.00 O ATOM 514 OE2 GLU A 253 -15.420 -11.817 3.735 1.00 0.00 O ATOM 0 H GLU A 253 -13.880 -9.053 -0.590 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.273 -10.695 -1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -15.394 -9.230 1.425 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -16.832 -10.216 1.253 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -15.588 -12.250 1.224 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -14.082 -11.436 0.848 1.00 0.00 H new