USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 241 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 Set 1.1: A 298 THR OG1 : rot -32:sc= 0.227 USER MOD Set 1.2: A 299 ASN : amide:sc= 0 X(o=0.23,f=-0.097) USER MOD Single : A 302 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 303 SER OG : rot 180:sc= 0 USER MOD Single : A 305 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 TYR OH : rot 180:sc= 0 USER MOD Single : A 307 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ 162:sc= 0.351 (180deg=-0.0761) USER MOD Single : A 319 LYS NZ :NH3+ 175:sc= 0.519 (180deg=0.491) USER MOD Single : A 322 SER OG : rot 83:sc= 0.346 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 2.485 7.697 -16.835 1.00 25.00 N ATOM 2 CA THR A 298 3.254 7.243 -15.634 1.00 25.00 C ATOM 3 C THR A 298 2.432 6.228 -14.862 1.00 25.00 C ATOM 4 O THR A 298 1.299 5.976 -15.259 1.00 25.00 O ATOM 5 CB THR A 298 3.557 8.447 -14.718 1.00 25.00 C ATOM 6 OG1 THR A 298 2.340 9.123 -14.437 1.00 25.00 O ATOM 7 CG2 THR A 298 4.506 9.442 -15.414 1.00 25.00 C ATOM 0 HA THR A 298 4.190 6.791 -15.961 1.00 25.00 H new ATOM 0 HB THR A 298 4.028 8.080 -13.806 1.00 25.00 H new ATOM 0 HG1 THR A 298 1.736 9.042 -15.205 1.00 25.00 H new ATOM 0 HG21 THR A 298 4.704 10.282 -14.748 1.00 25.00 H new ATOM 0 HG22 THR A 298 5.444 8.942 -15.656 1.00 25.00 H new ATOM 0 HG23 THR A 298 4.042 9.807 -16.330 1.00 25.00 H new ATOM 17 N ASN A 299 2.967 5.672 -13.767 1.00 25.00 N ATOM 18 CA ASN A 299 2.203 4.799 -12.841 1.00 25.00 C ATOM 19 C ASN A 299 1.587 3.584 -13.523 1.00 25.00 C ATOM 20 O ASN A 299 0.418 3.219 -13.207 1.00 25.00 O ATOM 21 CB ASN A 299 1.108 5.587 -12.130 1.00 25.00 C ATOM 22 CG ASN A 299 1.671 6.699 -11.314 1.00 25.00 C ATOM 23 OD1 ASN A 299 2.599 6.497 -10.560 1.00 25.00 O ATOM 24 ND2 ASN A 299 1.103 7.887 -11.446 1.00 25.00 N ATOM 0 H ASN A 299 3.939 5.809 -13.491 1.00 25.00 H new ATOM 0 HA ASN A 299 2.930 4.431 -12.117 1.00 25.00 H new ATOM 0 HB2 ASN A 299 0.414 5.991 -12.867 1.00 25.00 H new ATOM 0 HB3 ASN A 299 0.536 4.917 -11.487 1.00 25.00 H new ATOM 0 HD21 ASN A 299 1.444 8.679 -10.901 1.00 25.00 H new ATOM 0 HD22 ASN A 299 0.324 8.011 -12.093 1.00 25.00 H new ATOM 31 N ARG A 300 2.346 2.932 -14.436 1.00 25.00 N ATOM 32 CA ARG A 300 1.876 1.840 -15.163 1.00 25.00 C ATOM 33 C ARG A 300 1.327 0.709 -14.253 1.00 25.00 C ATOM 34 O ARG A 300 0.176 0.267 -14.395 1.00 25.00 O ATOM 35 CB ARG A 300 3.083 1.447 -15.923 1.00 25.00 C ATOM 36 CG ARG A 300 3.111 2.060 -17.293 1.00 25.00 C ATOM 37 CD ARG A 300 3.895 1.211 -18.284 1.00 25.00 C ATOM 38 NE ARG A 300 5.374 1.148 -18.056 1.00 25.00 N ATOM 39 CZ ARG A 300 6.234 0.420 -18.790 1.00 25.00 C ATOM 40 NH1 ARG A 300 5.836 -0.329 -19.809 1.00 25.00 N ATOM 41 NH2 ARG A 300 7.506 0.439 -18.503 1.00 25.00 N ATOM 0 H ARG A 300 3.308 3.191 -14.655 1.00 25.00 H new ATOM 0 HA ARG A 300 1.020 2.066 -15.799 1.00 25.00 H new ATOM 0 HB2 ARG A 300 3.973 1.751 -15.372 1.00 25.00 H new ATOM 0 HB3 ARG A 300 3.118 0.361 -16.011 1.00 25.00 H new ATOM 0 HG2 ARG A 300 2.090 2.188 -17.654 1.00 25.00 H new ATOM 0 HG3 ARG A 300 3.556 3.054 -17.236 1.00 25.00 H new ATOM 0 HD2 ARG A 300 3.498 0.196 -18.259 1.00 25.00 H new ATOM 0 HD3 ARG A 300 3.717 1.598 -19.287 1.00 25.00 H new ATOM 0 HE ARG A 300 5.757 1.698 -17.287 1.00 25.00 H new ATOM 0 HH11 ARG A 300 4.848 -0.366 -20.059 1.00 25.00 H new ATOM 0 HH12 ARG A 300 6.518 -0.868 -20.343 1.00 25.00 H new ATOM 0 HH21 ARG A 300 7.845 1.004 -17.725 1.00 25.00 H new ATOM 0 HH22 ARG A 300 8.162 -0.112 -19.057 1.00 25.00 H new ATOM 55 N ARG A 301 2.111 0.251 -13.293 1.00 25.00 N ATOM 56 CA ARG A 301 1.733 -0.793 -12.414 1.00 25.00 C ATOM 57 C ARG A 301 0.657 -0.495 -11.389 1.00 25.00 C ATOM 58 O ARG A 301 0.193 -1.387 -10.709 1.00 25.00 O ATOM 59 CB ARG A 301 3.033 -1.346 -11.877 1.00 25.00 C ATOM 60 CG ARG A 301 3.551 -0.745 -10.639 1.00 25.00 C ATOM 61 CD ARG A 301 4.401 -1.757 -9.873 1.00 25.00 C ATOM 62 NE ARG A 301 5.097 -2.740 -10.723 1.00 25.00 N ATOM 63 CZ ARG A 301 6.320 -2.653 -11.222 1.00 25.00 C ATOM 64 NH1 ARG A 301 7.124 -1.636 -10.998 1.00 25.00 N ATOM 65 NH2 ARG A 301 6.732 -3.629 -11.968 1.00 25.00 N ATOM 0 H ARG A 301 3.046 0.617 -13.115 1.00 25.00 H new ATOM 0 HA ARG A 301 1.176 -1.552 -12.963 1.00 25.00 H new ATOM 0 HB2 ARG A 301 2.902 -2.415 -11.706 1.00 25.00 H new ATOM 0 HB3 ARG A 301 3.793 -1.237 -12.651 1.00 25.00 H new ATOM 0 HG2 ARG A 301 4.148 0.136 -10.876 1.00 25.00 H new ATOM 0 HG3 ARG A 301 2.722 -0.410 -10.015 1.00 25.00 H new ATOM 0 HD2 ARG A 301 5.142 -1.217 -9.283 1.00 25.00 H new ATOM 0 HD3 ARG A 301 3.762 -2.292 -9.171 1.00 25.00 H new ATOM 0 HE ARG A 301 4.575 -3.586 -10.953 1.00 25.00 H new ATOM 0 HH11 ARG A 301 6.814 -0.860 -10.413 1.00 25.00 H new ATOM 0 HH12 ARG A 301 8.057 -1.623 -11.410 1.00 25.00 H new ATOM 0 HH21 ARG A 301 6.120 -4.425 -12.151 1.00 25.00 H new ATOM 0 HH22 ARG A 301 7.668 -3.602 -12.373 1.00 25.00 H new ATOM 79 N LYS A 302 0.233 0.758 -11.312 1.00 25.00 N ATOM 80 CA LYS A 302 -0.853 1.148 -10.418 1.00 25.00 C ATOM 81 C LYS A 302 -2.190 0.910 -11.111 1.00 25.00 C ATOM 82 O LYS A 302 -3.218 1.020 -10.482 1.00 25.00 O ATOM 83 CB LYS A 302 -0.727 2.615 -10.014 1.00 25.00 C ATOM 84 CG LYS A 302 0.538 2.939 -9.191 1.00 25.00 C ATOM 85 CD LYS A 302 0.176 3.646 -7.872 1.00 25.00 C ATOM 86 CE LYS A 302 -0.732 4.844 -8.117 1.00 25.00 C ATOM 87 NZ LYS A 302 -1.146 5.523 -6.828 1.00 25.00 N ATOM 0 H LYS A 302 0.624 1.525 -11.858 1.00 25.00 H new ATOM 0 HA LYS A 302 -0.796 0.542 -9.514 1.00 25.00 H new ATOM 0 HB2 LYS A 302 -0.728 3.229 -10.914 1.00 25.00 H new ATOM 0 HB3 LYS A 302 -1.606 2.897 -9.434 1.00 25.00 H new ATOM 0 HG2 LYS A 302 1.081 2.019 -8.977 1.00 25.00 H new ATOM 0 HG3 LYS A 302 1.204 3.573 -9.776 1.00 25.00 H new ATOM 0 HD2 LYS A 302 -0.320 2.942 -7.204 1.00 25.00 H new ATOM 0 HD3 LYS A 302 1.087 3.974 -7.371 1.00 25.00 H new ATOM 0 HE2 LYS A 302 -0.218 5.563 -8.755 1.00 25.00 H new ATOM 0 HE3 LYS A 302 -1.622 4.519 -8.656 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 -1.763 6.332 -7.044 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 -1.660 4.846 -6.229 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 -0.300 5.858 -6.325 1.00 25.00 H new ATOM 101 N SER A 303 -2.160 0.576 -12.401 1.00 25.00 N ATOM 102 CA SER A 303 -3.383 0.291 -13.170 1.00 25.00 C ATOM 103 C SER A 303 -4.125 -0.906 -12.593 1.00 25.00 C ATOM 104 O SER A 303 -5.341 -0.985 -12.661 1.00 25.00 O ATOM 105 CB SER A 303 -3.018 -0.020 -14.608 1.00 25.00 C ATOM 106 OG SER A 303 -4.140 -0.458 -15.352 1.00 25.00 O ATOM 0 H SER A 303 -1.300 0.494 -12.943 1.00 25.00 H new ATOM 0 HA SER A 303 -4.026 1.170 -13.118 1.00 25.00 H new ATOM 0 HB2 SER A 303 -2.596 0.869 -15.076 1.00 25.00 H new ATOM 0 HB3 SER A 303 -2.245 -0.789 -14.629 1.00 25.00 H new ATOM 0 HG SER A 303 -3.867 -0.648 -16.274 1.00 25.00 H new ATOM 112 N GLY A 304 -3.384 -1.838 -12.011 1.00 25.00 N ATOM 113 CA GLY A 304 -4.020 -2.918 -11.271 1.00 25.00 C ATOM 114 C GLY A 304 -4.359 -4.219 -11.972 1.00 25.00 C ATOM 115 O GLY A 304 -4.599 -5.247 -11.332 1.00 25.00 O ATOM 0 H GLY A 304 -2.365 -1.870 -12.035 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -3.370 -3.162 -10.431 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -4.946 -2.524 -10.853 1.00 25.00 H new ATOM 119 N LYS A 305 -4.337 -4.203 -13.297 1.00 25.00 N ATOM 120 CA LYS A 305 -4.513 -5.416 -14.128 1.00 25.00 C ATOM 121 C LYS A 305 -3.423 -6.455 -13.781 1.00 25.00 C ATOM 122 O LYS A 305 -3.497 -7.633 -14.135 1.00 25.00 O ATOM 123 CB LYS A 305 -4.478 -5.000 -15.616 1.00 25.00 C ATOM 124 CG LYS A 305 -3.305 -4.082 -16.013 1.00 25.00 C ATOM 125 CD LYS A 305 -3.501 -3.575 -17.379 1.00 25.00 C ATOM 126 CE LYS A 305 -3.145 -4.746 -18.175 1.00 25.00 C ATOM 127 NZ LYS A 305 -3.062 -4.507 -19.666 1.00 25.00 N ATOM 0 H LYS A 305 -4.197 -3.352 -13.841 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.475 -5.888 -13.927 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -4.436 -5.901 -16.228 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -5.413 -4.494 -15.857 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -3.233 -3.249 -15.314 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -2.366 -4.632 -15.952 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -4.528 -3.256 -17.555 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -2.860 -2.721 -17.596 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -2.182 -5.122 -17.829 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -3.879 -5.530 -17.989 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -2.804 -5.393 -20.146 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -3.984 -4.179 -20.017 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -2.340 -3.784 -19.862 1.00 25.00 H new ATOM 141 N TYR A 306 -2.432 -5.956 -13.067 1.00 25.00 N ATOM 142 CA TYR A 306 -1.223 -6.629 -12.627 1.00 25.00 C ATOM 143 C TYR A 306 -1.416 -7.894 -11.826 1.00 25.00 C ATOM 144 O TYR A 306 -0.567 -8.758 -11.874 1.00 25.00 O ATOM 145 CB TYR A 306 -0.393 -5.587 -11.866 1.00 25.00 C ATOM 146 CG TYR A 306 0.124 -4.577 -12.859 1.00 25.00 C ATOM 147 CD1 TYR A 306 -0.753 -3.660 -13.462 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.470 -4.565 -13.248 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.345 -2.825 -14.460 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.907 -3.733 -14.283 1.00 25.00 C ATOM 151 CZ TYR A 306 0.995 -2.876 -14.915 1.00 25.00 C ATOM 152 OH TYR A 306 1.437 -2.094 -15.949 1.00 25.00 O ATOM 0 H TYR A 306 -2.454 -4.986 -12.753 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.709 -7.002 -13.513 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -1.003 -5.096 -11.108 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.436 -6.068 -11.347 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -1.778 -3.615 -13.126 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.178 -5.206 -12.743 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.041 -2.127 -14.902 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.941 -3.750 -14.594 1.00 25.00 H new ATOM 0 HH TYR A 306 2.387 -2.273 -16.112 1.00 25.00 H new ATOM 162 N LYS A 307 -2.530 -8.053 -11.128 1.00 25.00 N ATOM 163 CA LYS A 307 -2.762 -9.321 -10.435 1.00 25.00 C ATOM 164 C LYS A 307 -2.677 -10.492 -11.426 1.00 25.00 C ATOM 165 O LYS A 307 -2.100 -11.520 -11.127 1.00 25.00 O ATOM 166 CB LYS A 307 -4.107 -9.308 -9.711 1.00 25.00 C ATOM 167 CG LYS A 307 -4.131 -10.156 -8.438 1.00 25.00 C ATOM 168 CD LYS A 307 -3.363 -9.546 -7.325 1.00 25.00 C ATOM 169 CE LYS A 307 -3.230 -10.657 -6.360 1.00 25.00 C ATOM 170 NZ LYS A 307 -2.149 -10.445 -5.330 1.00 25.00 N ATOM 0 H LYS A 307 -3.265 -7.353 -11.024 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.984 -9.453 -9.683 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -4.362 -8.279 -9.456 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.879 -9.668 -10.391 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -5.164 -10.301 -8.123 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -3.723 -11.143 -8.657 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -2.391 -9.183 -7.658 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -3.889 -8.696 -6.891 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -4.183 -10.798 -5.849 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -3.022 -11.577 -6.906 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -2.115 -11.263 -4.689 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -1.231 -10.340 -5.807 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -2.355 -9.585 -4.783 1.00 25.00 H new ATOM 184 N LYS A 308 -3.249 -10.311 -12.610 1.00 25.00 N ATOM 185 CA LYS A 308 -3.138 -11.299 -13.695 1.00 25.00 C ATOM 186 C LYS A 308 -1.859 -11.148 -14.539 1.00 25.00 C ATOM 187 O LYS A 308 -1.297 -12.130 -15.024 1.00 25.00 O ATOM 188 CB LYS A 308 -4.361 -11.214 -14.618 1.00 25.00 C ATOM 189 CG LYS A 308 -5.616 -11.881 -14.037 1.00 25.00 C ATOM 190 CD LYS A 308 -6.484 -10.897 -13.256 1.00 25.00 C ATOM 191 CE LYS A 308 -7.002 -9.814 -14.187 1.00 25.00 C ATOM 192 NZ LYS A 308 -7.852 -8.789 -13.467 1.00 25.00 N ATOM 0 H LYS A 308 -3.799 -9.487 -12.852 1.00 25.00 H new ATOM 0 HA LYS A 308 -3.089 -12.273 -13.208 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -4.579 -10.166 -14.824 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -4.119 -11.682 -15.572 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -6.202 -12.316 -14.847 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -5.320 -12.700 -13.382 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -7.320 -11.423 -12.795 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.905 -10.449 -12.449 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -6.158 -9.313 -14.661 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -7.588 -10.273 -14.983 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -8.181 -8.072 -14.145 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -8.673 -9.260 -13.036 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -7.287 -8.329 -12.725 1.00 25.00 H new ATOM 206 N VAL A 309 -1.450 -9.907 -14.752 1.00 25.00 N ATOM 207 CA VAL A 309 -0.342 -9.574 -15.666 1.00 25.00 C ATOM 208 C VAL A 309 1.087 -9.642 -15.111 1.00 25.00 C ATOM 209 O VAL A 309 1.962 -10.172 -15.753 1.00 25.00 O ATOM 210 CB VAL A 309 -0.567 -8.132 -16.224 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.628 -7.636 -17.024 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.832 -8.097 -17.081 1.00 25.00 C ATOM 0 H VAL A 309 -1.870 -9.094 -14.301 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.385 -10.361 -16.419 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.686 -7.462 -15.372 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.427 -6.630 -17.392 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.511 -7.619 -16.386 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.803 -8.303 -17.868 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -1.982 -7.089 -17.467 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -1.726 -8.792 -17.914 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.691 -8.385 -16.474 1.00 25.00 H new ATOM 222 N GLU A 310 1.319 -9.085 -13.940 1.00 25.00 N ATOM 223 CA GLU A 310 2.666 -8.911 -13.387 1.00 25.00 C ATOM 224 C GLU A 310 3.420 -10.198 -13.121 1.00 25.00 C ATOM 225 O GLU A 310 4.636 -10.217 -13.091 1.00 25.00 O ATOM 226 CB GLU A 310 2.549 -8.137 -12.093 1.00 25.00 C ATOM 227 CG GLU A 310 3.754 -7.319 -11.740 1.00 25.00 C ATOM 228 CD GLU A 310 3.427 -6.314 -10.655 1.00 25.00 C ATOM 229 OE1 GLU A 310 2.671 -6.652 -9.719 1.00 25.00 O ATOM 230 OE2 GLU A 310 3.908 -5.169 -10.751 1.00 25.00 O ATOM 0 H GLU A 310 0.578 -8.734 -13.333 1.00 25.00 H new ATOM 0 HA GLU A 310 3.244 -8.382 -14.145 1.00 25.00 H new ATOM 0 HB2 GLU A 310 1.685 -7.476 -12.158 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.353 -8.839 -11.282 1.00 25.00 H new ATOM 0 HG2 GLU A 310 4.557 -7.974 -11.404 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.117 -6.798 -12.626 1.00 25.00 H new ATOM 237 N ILE A 311 2.686 -11.285 -12.956 1.00 25.00 N ATOM 238 CA ILE A 311 3.297 -12.600 -12.771 1.00 25.00 C ATOM 239 C ILE A 311 4.091 -12.905 -14.052 1.00 25.00 C ATOM 240 O ILE A 311 5.082 -13.629 -14.037 1.00 25.00 O ATOM 241 CB ILE A 311 2.189 -13.681 -12.473 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.876 -13.728 -10.961 1.00 25.00 C ATOM 243 CG2 ILE A 311 2.622 -15.103 -12.909 1.00 25.00 C ATOM 244 CD1 ILE A 311 1.209 -12.469 -10.384 1.00 25.00 C ATOM 0 H ILE A 311 1.666 -11.288 -12.946 1.00 25.00 H new ATOM 0 HA ILE A 311 3.970 -12.617 -11.913 1.00 25.00 H new ATOM 0 HB ILE A 311 1.310 -13.385 -13.046 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.227 -14.582 -10.768 1.00 25.00 H new ATOM 0 HG13 ILE A 311 2.806 -13.906 -10.421 1.00 25.00 H new ATOM 0 HG21 ILE A 311 1.825 -15.811 -12.683 1.00 25.00 H new ATOM 0 HG22 ILE A 311 2.820 -15.110 -13.981 1.00 25.00 H new ATOM 0 HG23 ILE A 311 3.526 -15.389 -12.371 1.00 25.00 H new ATOM 0 HD11 ILE A 311 1.033 -12.607 -9.317 1.00 25.00 H new ATOM 0 HD12 ILE A 311 1.862 -11.609 -10.536 1.00 25.00 H new ATOM 0 HD13 ILE A 311 0.259 -12.297 -10.889 1.00 25.00 H new ATOM 256 N LYS A 312 3.656 -12.321 -15.162 1.00 25.00 N ATOM 257 CA LYS A 312 4.321 -12.525 -16.450 1.00 25.00 C ATOM 258 C LYS A 312 5.441 -11.519 -16.623 1.00 25.00 C ATOM 259 O LYS A 312 6.448 -11.850 -17.204 1.00 25.00 O ATOM 260 CB LYS A 312 3.328 -12.406 -17.603 1.00 25.00 C ATOM 261 CG LYS A 312 2.209 -13.424 -17.511 1.00 25.00 C ATOM 262 CD LYS A 312 1.092 -13.112 -18.487 1.00 25.00 C ATOM 263 CE LYS A 312 -0.014 -14.159 -18.391 1.00 25.00 C ATOM 264 NZ LYS A 312 -0.575 -14.252 -16.991 1.00 25.00 N ATOM 0 H LYS A 312 2.846 -11.702 -15.200 1.00 25.00 H new ATOM 0 HA LYS A 312 4.739 -13.532 -16.462 1.00 25.00 H new ATOM 0 HB2 LYS A 312 2.903 -11.402 -17.610 1.00 25.00 H new ATOM 0 HB3 LYS A 312 3.856 -12.535 -18.548 1.00 25.00 H new ATOM 0 HG2 LYS A 312 2.604 -14.419 -17.714 1.00 25.00 H new ATOM 0 HG3 LYS A 312 1.813 -13.440 -16.496 1.00 25.00 H new ATOM 0 HD2 LYS A 312 0.684 -12.124 -18.277 1.00 25.00 H new ATOM 0 HD3 LYS A 312 1.487 -13.084 -19.503 1.00 25.00 H new ATOM 0 HE2 LYS A 312 -0.814 -13.908 -19.088 1.00 25.00 H new ATOM 0 HE3 LYS A 312 0.378 -15.131 -18.691 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 -1.499 -14.728 -17.018 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 0.077 -14.797 -16.391 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 -0.689 -13.296 -16.599 1.00 25.00 H new ATOM 278 N GLU A 313 5.274 -10.313 -16.094 1.00 25.00 N ATOM 279 CA GLU A 313 6.334 -9.294 -16.157 1.00 25.00 C ATOM 280 C GLU A 313 7.539 -9.803 -15.362 1.00 25.00 C ATOM 281 O GLU A 313 8.687 -9.625 -15.747 1.00 25.00 O ATOM 282 CB GLU A 313 5.850 -7.945 -15.590 1.00 25.00 C ATOM 283 CG GLU A 313 4.717 -7.299 -16.408 1.00 25.00 C ATOM 284 CD GLU A 313 4.286 -5.919 -15.880 1.00 25.00 C ATOM 285 OE1 GLU A 313 4.849 -5.432 -14.868 1.00 25.00 O ATOM 286 OE2 GLU A 313 3.360 -5.319 -16.484 1.00 25.00 O ATOM 0 H GLU A 313 4.424 -10.011 -15.618 1.00 25.00 H new ATOM 0 HA GLU A 313 6.611 -9.126 -17.198 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.507 -8.094 -14.566 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.693 -7.256 -15.547 1.00 25.00 H new ATOM 0 HG2 GLU A 313 5.040 -7.198 -17.444 1.00 25.00 H new ATOM 0 HG3 GLU A 313 3.854 -7.965 -16.407 1.00 25.00 H new ATOM 293 N LEU A 314 7.252 -10.463 -14.250 1.00 25.00 N ATOM 294 CA LEU A 314 8.274 -11.064 -13.402 1.00 25.00 C ATOM 295 C LEU A 314 8.853 -12.330 -14.057 1.00 25.00 C ATOM 296 O LEU A 314 9.979 -12.726 -13.781 1.00 25.00 O ATOM 297 CB LEU A 314 7.633 -11.388 -12.045 1.00 25.00 C ATOM 298 CG LEU A 314 8.511 -12.065 -10.981 1.00 25.00 C ATOM 299 CD1 LEU A 314 9.714 -11.196 -10.595 1.00 25.00 C ATOM 300 CD2 LEU A 314 7.662 -12.357 -9.742 1.00 25.00 C ATOM 0 H LEU A 314 6.301 -10.598 -13.908 1.00 25.00 H new ATOM 0 HA LEU A 314 9.103 -10.370 -13.264 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.253 -10.457 -11.623 1.00 25.00 H new ATOM 0 HB3 LEU A 314 6.771 -12.031 -12.226 1.00 25.00 H new ATOM 0 HG LEU A 314 8.899 -12.993 -11.401 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.308 -11.712 -9.841 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.328 -11.012 -11.477 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.362 -10.246 -10.193 1.00 25.00 H new ATOM 0 HD21 LEU A 314 8.279 -12.838 -8.983 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.262 -11.423 -9.347 1.00 25.00 H new ATOM 0 HD23 LEU A 314 6.839 -13.018 -10.013 1.00 25.00 H new ATOM 312 N GLY A 315 8.079 -12.956 -14.933 1.00 25.00 N ATOM 313 CA GLY A 315 8.544 -14.150 -15.626 1.00 25.00 C ATOM 314 C GLY A 315 9.410 -13.835 -16.833 1.00 25.00 C ATOM 315 O GLY A 315 10.436 -14.470 -17.045 1.00 25.00 O ATOM 0 H GLY A 315 7.134 -12.660 -15.179 1.00 25.00 H new ATOM 0 HA2 GLY A 315 9.111 -14.770 -14.931 1.00 25.00 H new ATOM 0 HA3 GLY A 315 7.683 -14.736 -15.946 1.00 25.00 H new ATOM 319 N GLU A 316 9.014 -12.850 -17.627 1.00 25.00 N ATOM 320 CA GLU A 316 9.781 -12.442 -18.807 1.00 25.00 C ATOM 321 C GLU A 316 11.086 -11.772 -18.379 1.00 25.00 C ATOM 322 O GLU A 316 12.037 -11.733 -19.135 1.00 25.00 O ATOM 323 CB GLU A 316 8.944 -11.597 -19.783 1.00 25.00 C ATOM 324 CG GLU A 316 8.482 -10.234 -19.300 1.00 25.00 C ATOM 325 CD GLU A 316 7.264 -9.753 -20.099 1.00 25.00 C ATOM 326 OE1 GLU A 316 7.290 -9.857 -21.344 1.00 25.00 O ATOM 327 OE2 GLU A 316 6.277 -9.286 -19.483 1.00 25.00 O ATOM 0 H GLU A 316 8.160 -12.312 -17.478 1.00 25.00 H new ATOM 0 HA GLU A 316 10.049 -13.333 -19.374 1.00 25.00 H new ATOM 0 HB2 GLU A 316 9.528 -11.453 -20.692 1.00 25.00 H new ATOM 0 HB3 GLU A 316 8.062 -12.175 -20.059 1.00 25.00 H new ATOM 0 HG2 GLU A 316 8.230 -10.286 -18.241 1.00 25.00 H new ATOM 0 HG3 GLU A 316 9.294 -9.514 -19.399 1.00 25.00 H new ATOM 334 N LEU A 317 11.127 -11.280 -17.147 1.00 25.00 N ATOM 335 CA LEU A 317 12.350 -10.729 -16.543 1.00 25.00 C ATOM 336 C LEU A 317 13.538 -11.717 -16.591 1.00 25.00 C ATOM 337 O LEU A 317 14.693 -11.316 -16.479 1.00 25.00 O ATOM 338 CB LEU A 317 12.038 -10.352 -15.087 1.00 25.00 C ATOM 339 CG LEU A 317 13.101 -9.591 -14.281 1.00 25.00 C ATOM 340 CD1 LEU A 317 12.432 -8.477 -13.475 1.00 25.00 C ATOM 341 CD2 LEU A 317 13.845 -10.535 -13.325 1.00 25.00 C ATOM 0 H LEU A 317 10.315 -11.248 -16.531 1.00 25.00 H new ATOM 0 HA LEU A 317 12.653 -9.855 -17.119 1.00 25.00 H new ATOM 0 HB2 LEU A 317 11.130 -9.750 -15.088 1.00 25.00 H new ATOM 0 HB3 LEU A 317 11.810 -11.272 -14.548 1.00 25.00 H new ATOM 0 HG LEU A 317 13.822 -9.165 -14.979 1.00 25.00 H new ATOM 0 HD11 LEU A 317 13.187 -7.938 -12.903 1.00 25.00 H new ATOM 0 HD12 LEU A 317 11.930 -7.788 -14.154 1.00 25.00 H new ATOM 0 HD13 LEU A 317 11.701 -8.910 -12.792 1.00 25.00 H new ATOM 0 HD21 LEU A 317 14.592 -9.972 -12.766 1.00 25.00 H new ATOM 0 HD22 LEU A 317 13.135 -10.984 -12.631 1.00 25.00 H new ATOM 0 HD23 LEU A 317 14.337 -11.320 -13.899 1.00 25.00 H new ATOM 353 N ARG A 318 13.263 -13.008 -16.770 1.00 25.00 N ATOM 354 CA ARG A 318 14.336 -14.009 -16.887 1.00 25.00 C ATOM 355 C ARG A 318 15.140 -13.857 -18.183 1.00 25.00 C ATOM 356 O ARG A 318 16.244 -14.392 -18.287 1.00 25.00 O ATOM 357 CB ARG A 318 13.759 -15.426 -16.821 1.00 25.00 C ATOM 358 CG ARG A 318 14.141 -16.191 -15.562 1.00 25.00 C ATOM 359 CD ARG A 318 15.639 -16.511 -15.533 1.00 25.00 C ATOM 360 NE ARG A 318 15.996 -17.337 -14.366 1.00 25.00 N ATOM 361 CZ ARG A 318 15.946 -18.665 -14.318 1.00 25.00 C ATOM 362 NH1 ARG A 318 15.570 -19.393 -15.342 1.00 25.00 N ATOM 363 NH2 ARG A 318 16.285 -19.272 -13.214 1.00 25.00 N ATOM 0 H ARG A 318 12.319 -13.388 -16.837 1.00 25.00 H new ATOM 0 HA ARG A 318 15.011 -13.839 -16.048 1.00 25.00 H new ATOM 0 HB2 ARG A 318 12.672 -15.368 -16.883 1.00 25.00 H new ATOM 0 HB3 ARG A 318 14.099 -15.987 -17.692 1.00 25.00 H new ATOM 0 HG2 ARG A 318 13.876 -15.603 -14.683 1.00 25.00 H new ATOM 0 HG3 ARG A 318 13.569 -17.117 -15.510 1.00 25.00 H new ATOM 0 HD2 ARG A 318 15.917 -17.034 -16.448 1.00 25.00 H new ATOM 0 HD3 ARG A 318 16.209 -15.582 -15.510 1.00 25.00 H new ATOM 0 HE ARG A 318 16.307 -16.850 -13.526 1.00 25.00 H new ATOM 0 HH11 ARG A 318 15.302 -18.943 -16.217 1.00 25.00 H new ATOM 0 HH12 ARG A 318 15.546 -20.410 -15.263 1.00 25.00 H new ATOM 0 HH21 ARG A 318 16.583 -18.728 -12.404 1.00 25.00 H new ATOM 0 HH22 ARG A 318 16.252 -20.290 -13.161 1.00 25.00 H new ATOM 377 N LYS A 319 14.585 -13.148 -19.154 1.00 25.00 N ATOM 378 CA LYS A 319 15.253 -12.845 -20.418 1.00 25.00 C ATOM 379 C LYS A 319 15.155 -11.326 -20.528 1.00 25.00 C ATOM 380 O LYS A 319 14.928 -10.666 -19.532 1.00 25.00 O ATOM 381 CB LYS A 319 14.526 -13.540 -21.573 1.00 25.00 C ATOM 382 CG LYS A 319 13.037 -13.176 -21.644 1.00 25.00 C ATOM 383 CD LYS A 319 12.398 -13.680 -22.888 1.00 25.00 C ATOM 384 CE LYS A 319 13.064 -13.072 -24.127 1.00 25.00 C ATOM 385 NZ LYS A 319 12.826 -11.589 -24.272 1.00 25.00 N ATOM 0 H LYS A 319 13.644 -12.760 -19.089 1.00 25.00 H new ATOM 0 HA LYS A 319 16.286 -13.192 -20.458 1.00 25.00 H new ATOM 0 HB2 LYS A 319 15.006 -13.270 -22.513 1.00 25.00 H new ATOM 0 HB3 LYS A 319 14.626 -14.620 -21.462 1.00 25.00 H new ATOM 0 HG2 LYS A 319 12.521 -13.591 -20.778 1.00 25.00 H new ATOM 0 HG3 LYS A 319 12.926 -12.093 -21.593 1.00 25.00 H new ATOM 0 HD2 LYS A 319 12.473 -14.767 -22.926 1.00 25.00 H new ATOM 0 HD3 LYS A 319 11.336 -13.433 -22.882 1.00 25.00 H new ATOM 0 HE2 LYS A 319 14.137 -13.257 -24.080 1.00 25.00 H new ATOM 0 HE3 LYS A 319 12.691 -13.580 -25.016 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 13.372 -11.227 -25.080 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 11.813 -11.414 -24.432 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 13.129 -11.102 -23.404 1.00 25.00 H new ATOM 399 N GLU A 320 15.304 -10.775 -21.721 1.00 25.00 N ATOM 400 CA GLU A 320 15.138 -9.335 -21.929 1.00 25.00 C ATOM 401 C GLU A 320 13.668 -8.972 -21.669 1.00 25.00 C ATOM 402 O GLU A 320 12.782 -9.434 -22.396 1.00 25.00 O ATOM 403 CB GLU A 320 15.513 -8.952 -23.372 1.00 25.00 C ATOM 404 CG GLU A 320 16.896 -9.456 -23.840 1.00 25.00 C ATOM 405 CD GLU A 320 16.912 -10.954 -24.178 1.00 25.00 C ATOM 406 OE1 GLU A 320 15.828 -11.525 -24.466 1.00 25.00 O ATOM 407 OE2 GLU A 320 17.996 -11.566 -24.138 1.00 25.00 O ATOM 0 H GLU A 320 15.540 -11.298 -22.564 1.00 25.00 H new ATOM 0 HA GLU A 320 15.792 -8.792 -21.247 1.00 25.00 H new ATOM 0 HB2 GLU A 320 14.752 -9.345 -24.046 1.00 25.00 H new ATOM 0 HB3 GLU A 320 15.489 -7.866 -23.462 1.00 25.00 H new ATOM 0 HG2 GLU A 320 17.204 -8.889 -24.718 1.00 25.00 H new ATOM 0 HG3 GLU A 320 17.631 -9.259 -23.059 1.00 25.00 H new ATOM 414 N PRO A 321 13.383 -8.154 -20.633 1.00 25.00 N ATOM 415 CA PRO A 321 11.981 -7.786 -20.400 1.00 25.00 C ATOM 416 C PRO A 321 11.570 -6.571 -21.226 1.00 25.00 C ATOM 417 O PRO A 321 10.479 -6.024 -21.058 1.00 25.00 O ATOM 418 CB PRO A 321 11.975 -7.441 -18.916 1.00 25.00 C ATOM 419 CG PRO A 321 13.299 -6.799 -18.705 1.00 25.00 C ATOM 420 CD PRO A 321 14.265 -7.534 -19.619 1.00 25.00 C ATOM 0 HA PRO A 321 11.284 -8.576 -20.680 1.00 25.00 H new ATOM 0 HB2 PRO A 321 11.157 -6.766 -18.664 1.00 25.00 H new ATOM 0 HB3 PRO A 321 11.857 -8.331 -18.297 1.00 25.00 H new ATOM 0 HG2 PRO A 321 13.262 -5.737 -18.948 1.00 25.00 H new ATOM 0 HG3 PRO A 321 13.610 -6.877 -17.663 1.00 25.00 H new ATOM 0 HD2 PRO A 321 14.983 -6.852 -20.075 1.00 25.00 H new ATOM 0 HD3 PRO A 321 14.839 -8.284 -19.075 1.00 25.00 H new ATOM 428 N SER A 322 12.460 -6.134 -22.104 1.00 25.00 N ATOM 429 CA SER A 322 12.228 -4.947 -22.909 1.00 25.00 C ATOM 430 C SER A 322 13.016 -5.051 -24.194 1.00 25.00 C ATOM 431 O SER A 322 13.751 -6.017 -24.404 1.00 25.00 O ATOM 432 CB SER A 322 12.694 -3.703 -22.145 1.00 25.00 C ATOM 433 OG SER A 322 14.103 -3.711 -21.970 1.00 25.00 O ATOM 0 H SER A 322 13.356 -6.589 -22.277 1.00 25.00 H new ATOM 0 HA SER A 322 11.163 -4.867 -23.127 1.00 25.00 H new ATOM 0 HB2 SER A 322 12.397 -2.806 -22.688 1.00 25.00 H new ATOM 0 HB3 SER A 322 12.203 -3.664 -21.172 1.00 25.00 H new ATOM 0 HG SER A 322 14.535 -3.368 -22.780 1.00 25.00 H new ATOM 439 N LEU A 323 12.866 -4.036 -25.027 1.00 25.00 N ATOM 440 CA LEU A 323 13.635 -3.905 -26.257 1.00 25.00 C ATOM 441 C LEU A 323 14.944 -3.228 -25.864 1.00 25.00 C ATOM 442 O LEU A 323 15.000 -2.739 -24.707 1.00 25.00 O ATOM 443 CB LEU A 323 12.882 -3.036 -27.276 1.00 25.00 C ATOM 444 CG LEU A 323 11.507 -3.540 -27.735 1.00 25.00 C ATOM 445 CD1 LEU A 323 10.856 -2.487 -28.625 1.00 25.00 C ATOM 446 CD2 LEU A 323 11.617 -4.863 -28.489 1.00 25.00 C ATOM 447 OXT LEU A 323 15.872 -3.181 -26.691 1.00 25.00 O ATOM 0 H LEU A 323 12.205 -3.275 -24.871 1.00 25.00 H new ATOM 0 HA LEU A 323 13.804 -4.877 -26.721 1.00 25.00 H new ATOM 0 HB2 LEU A 323 12.753 -2.043 -26.846 1.00 25.00 H new ATOM 0 HB3 LEU A 323 13.513 -2.922 -28.157 1.00 25.00 H new ATOM 0 HG LEU A 323 10.893 -3.713 -26.851 1.00 25.00 H new ATOM 0 HD11 LEU A 323 9.879 -2.842 -28.953 1.00 25.00 H new ATOM 0 HD12 LEU A 323 10.736 -1.560 -28.064 1.00 25.00 H new ATOM 0 HD13 LEU A 323 11.487 -2.305 -29.495 1.00 25.00 H new ATOM 0 HD21 LEU A 323 10.624 -5.189 -28.798 1.00 25.00 H new ATOM 0 HD22 LEU A 323 12.246 -4.729 -29.369 1.00 25.00 H new ATOM 0 HD23 LEU A 323 12.060 -5.617 -27.838 1.00 25.00 H new TER 459 LEU A 323