USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 233 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 : A1066 TYR OH : rot 178:sc= -0.264 USER MOD Single : A1068 TYR OH : rot 180:sc= 0 USER MOD Single : A1071 SER OG : rot -55:sc= 0.0617 USER MOD Single : A1087 TYR OH : rot 180:sc= 0 USER MOD Single : A1088 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N LEU A1065 2.836 -14.875 10.009 1.00 14.30 N ATOM 173 CA LEU A1065 1.735 -15.748 9.614 1.00 60.01 C ATOM 174 C LEU A1065 2.255 -16.987 8.892 1.00 45.03 C ATOM 175 O LEU A1065 1.725 -18.085 9.061 1.00 43.31 O ATOM 176 CB LEU A1065 0.757 -14.992 8.713 1.00 42.14 C ATOM 177 CG LEU A1065 -0.229 -14.064 9.422 1.00 1.44 C ATOM 178 CD1 LEU A1065 -1.055 -13.287 8.409 1.00 73.20 C ATOM 179 CD2 LEU A1065 -1.133 -14.859 10.352 1.00 2.44 C ATOM 0 HA LEU A1065 1.215 -16.068 10.517 1.00 60.01 H new ATOM 0 HB2 LEU A1065 1.333 -14.401 8.001 1.00 42.14 H new ATOM 0 HB3 LEU A1065 0.188 -15.721 8.136 1.00 42.14 H new ATOM 0 HG LEU A1065 0.338 -13.351 10.020 1.00 1.44 H new ATOM 0 HD11 LEU A1065 -1.751 -12.632 8.933 1.00 73.20 H new ATOM 0 HD12 LEU A1065 -0.394 -12.688 7.783 1.00 73.20 H new ATOM 0 HD13 LEU A1065 -1.613 -13.984 7.784 1.00 73.20 H new ATOM 0 HD21 LEU A1065 -1.829 -14.183 10.849 1.00 2.44 H new ATOM 0 HD22 LEU A1065 -1.692 -15.595 9.774 1.00 2.44 H new ATOM 0 HD23 LEU A1065 -0.527 -15.370 11.100 1.00 2.44 H new ATOM 191 N TYR A1066 3.297 -16.804 8.089 1.00 64.31 N ATOM 192 CA TYR A1066 3.890 -17.907 7.342 1.00 4.14 C ATOM 193 C TYR A1066 4.222 -19.075 8.266 1.00 70.44 C ATOM 194 O TYR A1066 4.302 -20.224 7.830 1.00 51.32 O ATOM 195 CB TYR A1066 5.153 -17.439 6.617 1.00 24.40 C ATOM 196 CG TYR A1066 6.335 -17.229 7.536 1.00 42.45 C ATOM 197 CD1 TYR A1066 6.457 -16.067 8.290 1.00 73.31 C ATOM 198 CD2 TYR A1066 7.331 -18.192 7.652 1.00 3.42 C ATOM 199 CE1 TYR A1066 7.536 -15.870 9.129 1.00 10.21 C ATOM 200 CE2 TYR A1066 8.413 -18.004 8.491 1.00 11.52 C ATOM 201 CZ TYR A1066 8.511 -16.842 9.227 1.00 52.34 C ATOM 202 OH TYR A1066 9.586 -16.649 10.064 1.00 75.14 O ATOM 0 H TYR A1066 3.749 -15.902 7.939 1.00 64.31 H new ATOM 0 HA TYR A1066 3.162 -18.247 6.605 1.00 4.14 H new ATOM 0 HB2 TYR A1066 5.420 -18.174 5.858 1.00 24.40 H new ATOM 0 HB3 TYR A1066 4.938 -16.506 6.096 1.00 24.40 H new ATOM 0 HD1 TYR A1066 5.695 -15.305 8.218 1.00 73.31 H new ATOM 0 HD2 TYR A1066 7.258 -19.103 7.076 1.00 3.42 H new ATOM 0 HE1 TYR A1066 7.617 -14.960 9.705 1.00 10.21 H new ATOM 0 HE2 TYR A1066 9.177 -18.763 8.570 1.00 11.52 H new ATOM 0 HH TYR A1066 10.164 -17.440 10.042 1.00 75.14 H new ATOM 212 N LEU A1067 4.417 -18.771 9.545 1.00 14.24 N ATOM 213 CA LEU A1067 4.739 -19.795 10.533 1.00 63.23 C ATOM 214 C LEU A1067 3.489 -20.557 10.957 1.00 32.13 C ATOM 215 O LEU A1067 3.519 -21.778 11.118 1.00 12.23 O ATOM 216 CB LEU A1067 5.402 -19.159 11.757 1.00 50.51 C ATOM 217 CG LEU A1067 6.640 -18.306 11.482 1.00 61.24 C ATOM 218 CD1 LEU A1067 6.797 -17.233 12.548 1.00 45.30 C ATOM 219 CD2 LEU A1067 7.886 -19.179 11.414 1.00 42.42 C ATOM 0 H LEU A1067 4.358 -17.825 9.922 1.00 14.24 H new ATOM 0 HA LEU A1067 5.433 -20.500 10.075 1.00 63.23 H new ATOM 0 HB2 LEU A1067 4.663 -18.538 12.264 1.00 50.51 H new ATOM 0 HB3 LEU A1067 5.680 -19.954 12.449 1.00 50.51 H new ATOM 0 HG LEU A1067 6.512 -17.815 10.517 1.00 61.24 H new ATOM 0 HD11 LEU A1067 7.684 -16.636 12.335 1.00 45.30 H new ATOM 0 HD12 LEU A1067 5.917 -16.589 12.549 1.00 45.30 H new ATOM 0 HD13 LEU A1067 6.903 -17.704 13.525 1.00 45.30 H new ATOM 0 HD21 LEU A1067 8.758 -18.555 11.217 1.00 42.42 H new ATOM 0 HD22 LEU A1067 8.018 -19.699 12.363 1.00 42.42 H new ATOM 0 HD23 LEU A1067 7.775 -19.910 10.613 1.00 42.42 H new ATOM 231 N TYR A1068 2.391 -19.831 11.134 1.00 63.40 N ATOM 232 CA TYR A1068 1.130 -20.439 11.539 1.00 13.32 C ATOM 233 C TYR A1068 0.547 -21.289 10.413 1.00 71.52 C ATOM 234 O TYR A1068 -0.052 -22.336 10.656 1.00 21.43 O ATOM 235 CB TYR A1068 0.126 -19.360 11.948 1.00 40.14 C ATOM 236 CG TYR A1068 -1.045 -19.231 11.000 1.00 2.45 C ATOM 237 CD1 TYR A1068 -2.118 -20.111 11.068 1.00 53.40 C ATOM 238 CD2 TYR A1068 -1.079 -18.229 10.039 1.00 41.34 C ATOM 239 CE1 TYR A1068 -3.189 -19.997 10.204 1.00 15.43 C ATOM 240 CE2 TYR A1068 -2.148 -18.106 9.172 1.00 73.23 C ATOM 241 CZ TYR A1068 -3.201 -18.993 9.258 1.00 62.41 C ATOM 242 OH TYR A1068 -4.267 -18.876 8.397 1.00 15.20 O ATOM 0 H TYR A1068 2.349 -18.820 11.003 1.00 63.40 H new ATOM 0 HA TYR A1068 1.328 -21.086 12.394 1.00 13.32 H new ATOM 0 HB2 TYR A1068 -0.249 -19.584 12.947 1.00 40.14 H new ATOM 0 HB3 TYR A1068 0.641 -18.401 12.009 1.00 40.14 H new ATOM 0 HD1 TYR A1068 -2.114 -20.897 11.809 1.00 53.40 H new ATOM 0 HD2 TYR A1068 -0.256 -17.534 9.968 1.00 41.34 H new ATOM 0 HE1 TYR A1068 -4.014 -20.691 10.269 1.00 15.43 H new ATOM 0 HE2 TYR A1068 -2.159 -17.320 8.431 1.00 73.23 H new ATOM 0 HH TYR A1068 -4.119 -18.117 7.795 1.00 15.20 H new ATOM 252 N VAL A1069 0.731 -20.830 9.179 1.00 51.52 N ATOM 253 CA VAL A1069 0.226 -21.547 8.013 1.00 44.43 C ATOM 254 C VAL A1069 1.062 -22.790 7.730 1.00 31.21 C ATOM 255 O VAL A1069 0.543 -23.807 7.268 1.00 23.45 O ATOM 256 CB VAL A1069 0.220 -20.649 6.762 1.00 30.24 C ATOM 257 CG1 VAL A1069 1.641 -20.317 6.336 1.00 73.23 C ATOM 258 CG2 VAL A1069 -0.542 -21.320 5.629 1.00 10.23 C ATOM 0 H VAL A1069 1.226 -19.965 8.961 1.00 51.52 H new ATOM 0 HA VAL A1069 -0.797 -21.845 8.241 1.00 44.43 H new ATOM 0 HB VAL A1069 -0.287 -19.716 7.008 1.00 30.24 H new ATOM 0 HG11 VAL A1069 1.616 -19.682 5.451 1.00 73.23 H new ATOM 0 HG12 VAL A1069 2.150 -19.793 7.145 1.00 73.23 H new ATOM 0 HG13 VAL A1069 2.177 -21.238 6.107 1.00 73.23 H new ATOM 0 HG21 VAL A1069 -0.536 -20.672 4.753 1.00 10.23 H new ATOM 0 HG22 VAL A1069 -0.065 -22.269 5.382 1.00 10.23 H new ATOM 0 HG23 VAL A1069 -1.571 -21.501 5.940 1.00 10.23 H new ATOM 268 N LEU A1070 2.358 -22.702 8.009 1.00 10.30 N ATOM 269 CA LEU A1070 3.267 -23.820 7.784 1.00 3.42 C ATOM 270 C LEU A1070 3.080 -24.896 8.850 1.00 42.23 C ATOM 271 O LEU A1070 3.174 -26.089 8.565 1.00 13.51 O ATOM 272 CB LEU A1070 4.716 -23.332 7.783 1.00 21.12 C ATOM 273 CG LEU A1070 5.740 -24.274 7.149 1.00 75.32 C ATOM 274 CD1 LEU A1070 5.744 -24.118 5.636 1.00 20.14 C ATOM 275 CD2 LEU A1070 7.128 -24.013 7.717 1.00 32.31 C ATOM 0 H LEU A1070 2.803 -21.868 8.392 1.00 10.30 H new ATOM 0 HA LEU A1070 3.037 -24.255 6.811 1.00 3.42 H new ATOM 0 HB2 LEU A1070 4.757 -22.377 7.259 1.00 21.12 H new ATOM 0 HB3 LEU A1070 5.015 -23.143 8.814 1.00 21.12 H new ATOM 0 HG LEU A1070 5.458 -25.300 7.387 1.00 75.32 H new ATOM 0 HD11 LEU A1070 6.479 -24.796 5.202 1.00 20.14 H new ATOM 0 HD12 LEU A1070 4.755 -24.355 5.243 1.00 20.14 H new ATOM 0 HD13 LEU A1070 6.001 -23.091 5.377 1.00 20.14 H new ATOM 0 HD21 LEU A1070 7.844 -24.692 7.255 1.00 32.31 H new ATOM 0 HD22 LEU A1070 7.418 -22.983 7.509 1.00 32.31 H new ATOM 0 HD23 LEU A1070 7.117 -24.176 8.795 1.00 32.31 H new ATOM 287 N SER A1071 2.815 -24.464 10.079 1.00 31.31 N ATOM 288 CA SER A1071 2.617 -25.389 11.188 1.00 30.32 C ATOM 289 C SER A1071 1.279 -26.112 11.061 1.00 53.42 C ATOM 290 O SER A1071 1.128 -27.246 11.512 1.00 24.40 O ATOM 291 CB SER A1071 2.681 -24.641 12.521 1.00 24.34 C ATOM 292 OG SER A1071 1.402 -24.167 12.903 1.00 34.14 O ATOM 0 H SER A1071 2.733 -23.479 10.331 1.00 31.31 H new ATOM 0 HA SER A1071 3.415 -26.131 11.157 1.00 30.32 H new ATOM 0 HB2 SER A1071 3.073 -25.302 13.294 1.00 24.34 H new ATOM 0 HB3 SER A1071 3.373 -23.803 12.438 1.00 24.34 H new ATOM 0 HG SER A1071 1.025 -23.623 12.180 1.00 34.14 H new ATOM 298 N GLY A1072 0.310 -25.444 10.442 1.00 2.33 N ATOM 299 CA GLY A1072 -1.003 -26.037 10.267 1.00 54.31 C ATOM 300 C GLY A1072 -1.021 -27.095 9.181 1.00 21.54 C ATOM 301 O GLY A1072 -1.672 -28.130 9.325 1.00 3.22 O ATOM 0 H GLY A1072 0.411 -24.504 10.059 1.00 2.33 H new ATOM 0 HA2 GLY A1072 -1.326 -26.481 11.208 1.00 54.31 H new ATOM 0 HA3 GLY A1072 -1.721 -25.255 10.020 1.00 54.31 H new ATOM 305 N ILE A1073 -0.306 -26.835 8.092 1.00 72.50 N ATOM 306 CA ILE A1073 -0.243 -27.773 6.979 1.00 30.34 C ATOM 307 C ILE A1073 0.612 -28.987 7.329 1.00 41.45 C ATOM 308 O ILE A1073 0.374 -30.090 6.840 1.00 62.31 O ATOM 309 CB ILE A1073 0.326 -27.107 5.712 1.00 60.32 C ATOM 310 CG1 ILE A1073 1.783 -26.697 5.936 1.00 23.12 C ATOM 311 CG2 ILE A1073 -0.516 -25.901 5.325 1.00 22.13 C ATOM 312 CD1 ILE A1073 2.446 -26.124 4.703 1.00 53.21 C ATOM 0 H ILE A1073 0.238 -25.983 7.957 1.00 72.50 H new ATOM 0 HA ILE A1073 -1.265 -28.096 6.782 1.00 30.34 H new ATOM 0 HB ILE A1073 0.293 -27.827 4.894 1.00 60.32 H new ATOM 0 HG12 ILE A1073 1.825 -25.959 6.737 1.00 23.12 H new ATOM 0 HG13 ILE A1073 2.349 -27.566 6.272 1.00 23.12 H new ATOM 0 HG21 ILE A1073 -0.102 -25.441 4.428 1.00 22.13 H new ATOM 0 HG22 ILE A1073 -1.540 -26.220 5.130 1.00 22.13 H new ATOM 0 HG23 ILE A1073 -0.511 -25.177 6.140 1.00 22.13 H new ATOM 0 HD11 ILE A1073 3.476 -25.855 4.936 1.00 53.21 H new ATOM 0 HD12 ILE A1073 2.436 -26.867 3.906 1.00 53.21 H new ATOM 0 HD13 ILE A1073 1.904 -25.236 4.378 1.00 53.21 H new ATOM 324 N GLY A1074 1.610 -28.774 8.183 1.00 73.01 N ATOM 325 CA GLY A1074 2.484 -29.859 8.587 1.00 71.41 C ATOM 326 C GLY A1074 1.819 -30.808 9.564 1.00 42.14 C ATOM 327 O GLY A1074 2.065 -32.012 9.535 1.00 21.42 O ATOM 0 H GLY A1074 1.828 -27.870 8.601 1.00 73.01 H new ATOM 0 HA2 GLY A1074 2.800 -30.415 7.704 1.00 71.41 H new ATOM 0 HA3 GLY A1074 3.384 -29.446 9.042 1.00 71.41 H new ATOM 331 N GLY A1075 0.973 -30.262 10.432 1.00 25.44 N ATOM 332 CA GLY A1075 0.285 -31.083 11.412 1.00 53.22 C ATOM 333 C GLY A1075 -0.825 -31.911 10.796 1.00 2.24 C ATOM 334 O GLY A1075 -1.102 -33.025 11.245 1.00 41.42 O ATOM 0 H GLY A1075 0.752 -29.267 10.474 1.00 25.44 H new ATOM 0 HA2 GLY A1075 1.003 -31.745 11.895 1.00 53.22 H new ATOM 0 HA3 GLY A1075 -0.132 -30.443 12.190 1.00 53.22 H new ATOM 338 N LEU A1076 -1.465 -31.368 9.768 1.00 14.14 N ATOM 339 CA LEU A1076 -2.555 -32.064 9.089 1.00 65.13 C ATOM 340 C LEU A1076 -2.024 -33.232 8.265 1.00 52.02 C ATOM 341 O LEU A1076 -2.627 -34.306 8.229 1.00 12.30 O ATOM 342 CB LEU A1076 -3.322 -31.095 8.188 1.00 12.12 C ATOM 343 CG LEU A1076 -4.378 -30.230 8.877 1.00 22.33 C ATOM 344 CD1 LEU A1076 -4.498 -28.882 8.185 1.00 44.30 C ATOM 345 CD2 LEU A1076 -5.722 -30.944 8.896 1.00 0.44 C ATOM 0 H LEU A1076 -1.249 -30.448 9.385 1.00 14.14 H new ATOM 0 HA LEU A1076 -3.232 -32.457 9.848 1.00 65.13 H new ATOM 0 HB2 LEU A1076 -2.603 -30.436 7.702 1.00 12.12 H new ATOM 0 HB3 LEU A1076 -3.810 -31.671 7.401 1.00 12.12 H new ATOM 0 HG LEU A1076 -4.065 -30.059 9.907 1.00 22.33 H new ATOM 0 HD11 LEU A1076 -5.254 -28.280 8.689 1.00 44.30 H new ATOM 0 HD12 LEU A1076 -3.539 -28.366 8.224 1.00 44.30 H new ATOM 0 HD13 LEU A1076 -4.788 -29.031 7.145 1.00 44.30 H new ATOM 0 HD21 LEU A1076 -6.462 -30.314 9.390 1.00 0.44 H new ATOM 0 HD22 LEU A1076 -6.042 -31.145 7.874 1.00 0.44 H new ATOM 0 HD23 LEU A1076 -5.627 -31.885 9.438 1.00 0.44 H new ATOM 357 N LEU A1077 -0.890 -33.018 7.606 1.00 14.22 N ATOM 358 CA LEU A1077 -0.277 -34.054 6.782 1.00 2.14 C ATOM 359 C LEU A1077 0.223 -35.209 7.645 1.00 13.12 C ATOM 360 O LEU A1077 0.112 -36.376 7.264 1.00 1.43 O ATOM 361 CB LEU A1077 0.881 -33.469 5.972 1.00 24.32 C ATOM 362 CG LEU A1077 0.514 -32.862 4.618 1.00 3.42 C ATOM 363 CD1 LEU A1077 1.670 -32.040 4.070 1.00 14.21 C ATOM 364 CD2 LEU A1077 0.119 -33.954 3.633 1.00 51.42 C ATOM 0 H LEU A1077 -0.377 -32.137 7.626 1.00 14.22 H new ATOM 0 HA LEU A1077 -1.034 -34.437 6.098 1.00 2.14 H new ATOM 0 HB2 LEU A1077 1.366 -32.700 6.573 1.00 24.32 H new ATOM 0 HB3 LEU A1077 1.617 -34.256 5.807 1.00 24.32 H new ATOM 0 HG LEU A1077 -0.341 -32.200 4.758 1.00 3.42 H new ATOM 0 HD11 LEU A1077 1.390 -31.616 3.106 1.00 14.21 H new ATOM 0 HD12 LEU A1077 1.906 -31.235 4.766 1.00 14.21 H new ATOM 0 HD13 LEU A1077 2.544 -32.679 3.945 1.00 14.21 H new ATOM 0 HD21 LEU A1077 -0.139 -33.504 2.675 1.00 51.42 H new ATOM 0 HD22 LEU A1077 0.954 -34.641 3.498 1.00 51.42 H new ATOM 0 HD23 LEU A1077 -0.741 -34.500 4.021 1.00 51.42 H new ATOM 376 N LEU A1078 0.772 -34.878 8.808 1.00 31.41 N ATOM 377 CA LEU A1078 1.287 -35.888 9.726 1.00 32.04 C ATOM 378 C LEU A1078 0.146 -36.646 10.397 1.00 14.13 C ATOM 379 O LEU A1078 0.306 -37.798 10.805 1.00 74.23 O ATOM 380 CB LEU A1078 2.174 -35.236 10.788 1.00 54.03 C ATOM 381 CG LEU A1078 3.678 -35.264 10.515 1.00 60.44 C ATOM 382 CD1 LEU A1078 3.981 -34.704 9.134 1.00 53.13 C ATOM 383 CD2 LEU A1078 4.429 -34.484 11.584 1.00 44.10 C ATOM 0 H LEU A1078 0.872 -33.918 9.138 1.00 31.41 H new ATOM 0 HA LEU A1078 1.882 -36.597 9.150 1.00 32.04 H new ATOM 0 HB2 LEU A1078 1.865 -34.197 10.903 1.00 54.03 H new ATOM 0 HB3 LEU A1078 1.989 -35.731 11.741 1.00 54.03 H new ATOM 0 HG LEU A1078 4.013 -36.301 10.546 1.00 60.44 H new ATOM 0 HD11 LEU A1078 5.056 -34.732 8.958 1.00 53.13 H new ATOM 0 HD12 LEU A1078 3.474 -35.304 8.379 1.00 53.13 H new ATOM 0 HD13 LEU A1078 3.630 -33.674 9.074 1.00 53.13 H new ATOM 0 HD21 LEU A1078 5.498 -34.515 11.373 1.00 44.10 H new ATOM 0 HD22 LEU A1078 4.089 -33.448 11.585 1.00 44.10 H new ATOM 0 HD23 LEU A1078 4.239 -34.929 12.561 1.00 44.10 H new ATOM 395 N LEU A1079 -1.007 -35.996 10.506 1.00 43.55 N ATOM 396 CA LEU A1079 -2.176 -36.608 11.125 1.00 21.15 C ATOM 397 C LEU A1079 -2.819 -37.626 10.187 1.00 44.02 C ATOM 398 O LEU A1079 -3.300 -38.672 10.623 1.00 2.45 O ATOM 399 CB LEU A1079 -3.198 -35.536 11.508 1.00 24.41 C ATOM 400 CG LEU A1079 -4.182 -35.911 12.616 1.00 3.13 C ATOM 401 CD1 LEU A1079 -4.698 -34.664 13.317 1.00 14.21 C ATOM 402 CD2 LEU A1079 -5.338 -36.724 12.050 1.00 63.33 C ATOM 0 H LEU A1079 -1.157 -35.044 10.173 1.00 43.55 H new ATOM 0 HA LEU A1079 -1.848 -37.126 12.026 1.00 21.15 H new ATOM 0 HB2 LEU A1079 -2.657 -34.641 11.817 1.00 24.41 H new ATOM 0 HB3 LEU A1079 -3.768 -35.272 10.617 1.00 24.41 H new ATOM 0 HG LEU A1079 -3.657 -36.524 13.349 1.00 3.13 H new ATOM 0 HD11 LEU A1079 -5.397 -34.951 14.102 1.00 14.21 H new ATOM 0 HD12 LEU A1079 -3.861 -34.121 13.757 1.00 14.21 H new ATOM 0 HD13 LEU A1079 -5.206 -34.025 12.595 1.00 14.21 H new ATOM 0 HD21 LEU A1079 -6.029 -36.982 12.853 1.00 63.33 H new ATOM 0 HD22 LEU A1079 -5.861 -36.136 11.296 1.00 63.33 H new ATOM 0 HD23 LEU A1079 -4.953 -37.637 11.595 1.00 63.33 H new ATOM 414 N LEU A1080 -2.821 -37.313 8.896 1.00 11.13 N ATOM 415 CA LEU A1080 -3.402 -38.200 7.895 1.00 73.11 C ATOM 416 C LEU A1080 -2.494 -39.398 7.635 1.00 5.14 C ATOM 417 O LEU A1080 -2.968 -40.508 7.387 1.00 62.43 O ATOM 418 CB LEU A1080 -3.645 -37.440 6.590 1.00 11.42 C ATOM 419 CG LEU A1080 -5.027 -36.803 6.432 1.00 72.43 C ATOM 420 CD1 LEU A1080 -6.114 -37.864 6.499 1.00 41.24 C ATOM 421 CD2 LEU A1080 -5.250 -35.740 7.498 1.00 23.52 C ATOM 0 H LEU A1080 -2.427 -36.452 8.518 1.00 11.13 H new ATOM 0 HA LEU A1080 -4.354 -38.565 8.280 1.00 73.11 H new ATOM 0 HB2 LEU A1080 -2.893 -36.655 6.504 1.00 11.42 H new ATOM 0 HB3 LEU A1080 -3.486 -38.126 5.758 1.00 11.42 H new ATOM 0 HG LEU A1080 -5.075 -36.324 5.454 1.00 72.43 H new ATOM 0 HD11 LEU A1080 -7.090 -37.393 6.385 1.00 41.24 H new ATOM 0 HD12 LEU A1080 -5.965 -38.589 5.698 1.00 41.24 H new ATOM 0 HD13 LEU A1080 -6.067 -38.373 7.462 1.00 41.24 H new ATOM 0 HD21 LEU A1080 -6.238 -35.298 7.370 1.00 23.52 H new ATOM 0 HD22 LEU A1080 -5.182 -36.195 8.486 1.00 23.52 H new ATOM 0 HD23 LEU A1080 -4.490 -34.964 7.403 1.00 23.52 H new ATOM 433 N LEU A1081 -1.187 -39.167 7.698 1.00 3.33 N ATOM 434 CA LEU A1081 -0.211 -40.228 7.474 1.00 15.12 C ATOM 435 C LEU A1081 -0.082 -41.119 8.705 1.00 71.22 C ATOM 436 O LEU A1081 0.138 -42.325 8.590 1.00 72.21 O ATOM 437 CB LEU A1081 1.150 -39.628 7.117 1.00 20.33 C ATOM 438 CG LEU A1081 2.179 -39.583 8.247 1.00 45.43 C ATOM 439 CD1 LEU A1081 2.869 -40.929 8.398 1.00 21.54 C ATOM 440 CD2 LEU A1081 3.201 -38.483 7.994 1.00 31.44 C ATOM 0 H LEU A1081 -0.779 -38.255 7.902 1.00 3.33 H new ATOM 0 HA LEU A1081 -0.560 -40.840 6.642 1.00 15.12 H new ATOM 0 HB2 LEU A1081 1.572 -40.200 6.291 1.00 20.33 H new ATOM 0 HB3 LEU A1081 0.993 -38.612 6.754 1.00 20.33 H new ATOM 0 HG LEU A1081 1.657 -39.361 9.178 1.00 45.43 H new ATOM 0 HD11 LEU A1081 3.597 -40.876 9.207 1.00 21.54 H new ATOM 0 HD12 LEU A1081 2.127 -41.694 8.627 1.00 21.54 H new ATOM 0 HD13 LEU A1081 3.378 -41.183 7.468 1.00 21.54 H new ATOM 0 HD21 LEU A1081 3.926 -38.465 8.808 1.00 31.44 H new ATOM 0 HD22 LEU A1081 3.717 -38.675 7.053 1.00 31.44 H new ATOM 0 HD23 LEU A1081 2.693 -37.520 7.939 1.00 31.44 H new ATOM 452 N ILE A1082 -0.220 -40.517 9.881 1.00 0.22 N ATOM 453 CA ILE A1082 -0.122 -41.256 11.133 1.00 22.21 C ATOM 454 C ILE A1082 -1.339 -42.150 11.340 1.00 5.23 C ATOM 455 O ILE A1082 -1.237 -43.233 11.919 1.00 74.31 O ATOM 456 CB ILE A1082 0.016 -40.307 12.338 1.00 0.41 C ATOM 457 CG1 ILE A1082 1.461 -39.825 12.473 1.00 72.41 C ATOM 458 CG2 ILE A1082 -0.437 -41.002 13.614 1.00 0.31 C ATOM 459 CD1 ILE A1082 1.601 -38.549 13.273 1.00 53.44 C ATOM 0 H ILE A1082 -0.400 -39.519 9.993 1.00 0.22 H new ATOM 0 HA ILE A1082 0.773 -41.875 11.065 1.00 22.21 H new ATOM 0 HB ILE A1082 -0.623 -39.439 12.173 1.00 0.41 H new ATOM 0 HG12 ILE A1082 2.054 -40.608 12.946 1.00 72.41 H new ATOM 0 HG13 ILE A1082 1.877 -39.668 11.478 1.00 72.41 H new ATOM 0 HG21 ILE A1082 -0.334 -40.319 14.457 1.00 0.31 H new ATOM 0 HG22 ILE A1082 -1.481 -41.301 13.515 1.00 0.31 H new ATOM 0 HG23 ILE A1082 0.178 -41.885 13.785 1.00 0.31 H new ATOM 0 HD11 ILE A1082 2.653 -38.267 13.327 1.00 53.44 H new ATOM 0 HD12 ILE A1082 1.036 -37.752 12.789 1.00 53.44 H new ATOM 0 HD13 ILE A1082 1.215 -38.707 14.280 1.00 53.44 H new ATOM 471 N PHE A1083 -2.491 -41.691 10.864 1.00 14.15 N ATOM 472 CA PHE A1083 -3.731 -42.450 10.997 1.00 72.43 C ATOM 473 C PHE A1083 -3.753 -43.628 10.026 1.00 3.20 C ATOM 474 O PHE A1083 -4.226 -44.713 10.362 1.00 1.45 O ATOM 475 CB PHE A1083 -4.938 -41.544 10.745 1.00 64.03 C ATOM 476 CG PHE A1083 -6.095 -41.820 11.663 1.00 53.12 C ATOM 477 CD1 PHE A1083 -5.917 -41.841 13.036 1.00 4.32 C ATOM 478 CD2 PHE A1083 -7.360 -42.057 11.151 1.00 73.43 C ATOM 479 CE1 PHE A1083 -6.980 -42.094 13.883 1.00 2.12 C ATOM 480 CE2 PHE A1083 -8.427 -42.309 11.992 1.00 25.35 C ATOM 481 CZ PHE A1083 -8.236 -42.329 13.360 1.00 72.31 C ATOM 0 H PHE A1083 -2.593 -40.798 10.383 1.00 14.15 H new ATOM 0 HA PHE A1083 -3.784 -42.838 12.014 1.00 72.43 H new ATOM 0 HB2 PHE A1083 -4.632 -40.504 10.861 1.00 64.03 H new ATOM 0 HB3 PHE A1083 -5.266 -41.667 9.713 1.00 64.03 H new ATOM 0 HD1 PHE A1083 -4.937 -41.658 13.450 1.00 4.32 H new ATOM 0 HD2 PHE A1083 -7.514 -42.045 10.082 1.00 73.43 H new ATOM 0 HE1 PHE A1083 -6.828 -42.108 14.952 1.00 2.12 H new ATOM 0 HE2 PHE A1083 -9.409 -42.490 11.580 1.00 25.35 H new ATOM 0 HZ PHE A1083 -9.068 -42.528 14.019 1.00 72.31 H new ATOM 491 N ILE A1084 -3.239 -43.404 8.821 1.00 2.43 N ATOM 492 CA ILE A1084 -3.200 -44.445 7.803 1.00 54.31 C ATOM 493 C ILE A1084 -2.086 -45.447 8.084 1.00 71.52 C ATOM 494 O ILE A1084 -2.219 -46.638 7.796 1.00 50.43 O ATOM 495 CB ILE A1084 -2.998 -43.850 6.396 1.00 43.00 C ATOM 496 CG1 ILE A1084 -4.203 -42.993 6.004 1.00 15.22 C ATOM 497 CG2 ILE A1084 -2.775 -44.959 5.379 1.00 25.32 C ATOM 498 CD1 ILE A1084 -4.064 -42.342 4.645 1.00 5.23 C ATOM 0 H ILE A1084 -2.844 -42.511 8.527 1.00 2.43 H new ATOM 0 HA ILE A1084 -4.162 -44.956 7.837 1.00 54.31 H new ATOM 0 HB ILE A1084 -2.113 -43.214 6.409 1.00 43.00 H new ATOM 0 HG12 ILE A1084 -5.098 -43.615 6.010 1.00 15.22 H new ATOM 0 HG13 ILE A1084 -4.348 -42.218 6.756 1.00 15.22 H new ATOM 0 HG21 ILE A1084 -2.634 -44.523 4.390 1.00 25.32 H new ATOM 0 HG22 ILE A1084 -1.889 -45.531 5.653 1.00 25.32 H new ATOM 0 HG23 ILE A1084 -3.642 -45.619 5.364 1.00 25.32 H new ATOM 0 HD11 ILE A1084 -4.954 -41.750 4.432 1.00 5.23 H new ATOM 0 HD12 ILE A1084 -3.188 -41.694 4.640 1.00 5.23 H new ATOM 0 HD13 ILE A1084 -3.950 -43.112 3.882 1.00 5.23 H new ATOM 510 N VAL A1085 -0.987 -44.959 8.649 1.00 5.42 N ATOM 511 CA VAL A1085 0.150 -45.812 8.973 1.00 74.12 C ATOM 512 C VAL A1085 -0.165 -46.724 10.153 1.00 62.44 C ATOM 513 O VAL A1085 0.356 -47.836 10.249 1.00 53.30 O ATOM 514 CB VAL A1085 1.402 -44.977 9.302 1.00 20.30 C ATOM 515 CG1 VAL A1085 2.416 -45.814 10.068 1.00 23.01 C ATOM 516 CG2 VAL A1085 2.017 -44.414 8.029 1.00 32.43 C ATOM 0 H VAL A1085 -0.860 -43.977 8.892 1.00 5.42 H new ATOM 0 HA VAL A1085 0.350 -46.421 8.091 1.00 74.12 H new ATOM 0 HB VAL A1085 1.104 -44.141 9.935 1.00 20.30 H new ATOM 0 HG11 VAL A1085 3.294 -45.208 10.292 1.00 23.01 H new ATOM 0 HG12 VAL A1085 1.970 -46.164 10.999 1.00 23.01 H new ATOM 0 HG13 VAL A1085 2.712 -46.671 9.463 1.00 23.01 H new ATOM 0 HG21 VAL A1085 2.900 -43.827 8.280 1.00 32.43 H new ATOM 0 HG22 VAL A1085 2.302 -45.234 7.369 1.00 32.43 H new ATOM 0 HG23 VAL A1085 1.290 -43.778 7.524 1.00 32.43 H new ATOM 526 N LEU A1086 -1.019 -46.245 11.051 1.00 31.02 N ATOM 527 CA LEU A1086 -1.404 -47.018 12.227 1.00 32.22 C ATOM 528 C LEU A1086 -2.524 -47.999 11.891 1.00 61.24 C ATOM 529 O LEU A1086 -2.637 -49.060 12.505 1.00 13.03 O ATOM 530 CB LEU A1086 -1.852 -46.083 13.351 1.00 45.42 C ATOM 531 CG LEU A1086 -0.739 -45.321 14.074 1.00 35.42 C ATOM 532 CD1 LEU A1086 -1.320 -44.430 15.160 1.00 21.14 C ATOM 533 CD2 LEU A1086 0.274 -46.292 14.663 1.00 25.01 C ATOM 0 H LEU A1086 -1.458 -45.326 10.988 1.00 31.02 H new ATOM 0 HA LEU A1086 -0.535 -47.586 12.559 1.00 32.22 H new ATOM 0 HB2 LEU A1086 -2.551 -45.357 12.936 1.00 45.42 H new ATOM 0 HB3 LEU A1086 -2.401 -46.670 14.087 1.00 45.42 H new ATOM 0 HG LEU A1086 -0.228 -44.687 13.349 1.00 35.42 H new ATOM 0 HD11 LEU A1086 -0.514 -43.896 15.663 1.00 21.14 H new ATOM 0 HD12 LEU A1086 -2.007 -43.712 14.712 1.00 21.14 H new ATOM 0 HD13 LEU A1086 -1.857 -45.042 15.884 1.00 21.14 H new ATOM 0 HD21 LEU A1086 1.059 -45.734 15.174 1.00 25.01 H new ATOM 0 HD22 LEU A1086 -0.224 -46.951 15.374 1.00 25.01 H new ATOM 0 HD23 LEU A1086 0.714 -46.888 13.864 1.00 25.01 H new ATOM 545 N TYR A1087 -3.345 -47.638 10.912 1.00 30.22 N ATOM 546 CA TYR A1087 -4.456 -48.486 10.494 1.00 24.12 C ATOM 547 C TYR A1087 -3.984 -49.557 9.516 1.00 10.15 C ATOM 548 O TYR A1087 -4.652 -50.572 9.319 1.00 30.21 O ATOM 549 CB TYR A1087 -5.557 -47.641 9.853 1.00 33.21 C ATOM 550 CG TYR A1087 -6.070 -48.206 8.547 1.00 71.50 C ATOM 551 CD1 TYR A1087 -5.443 -47.903 7.343 1.00 20.25 C ATOM 552 CD2 TYR A1087 -7.180 -49.041 8.516 1.00 44.41 C ATOM 553 CE1 TYR A1087 -5.908 -48.417 6.148 1.00 13.32 C ATOM 554 CE2 TYR A1087 -7.651 -49.559 7.326 1.00 71.41 C ATOM 555 CZ TYR A1087 -7.012 -49.244 6.144 1.00 40.02 C ATOM 556 OH TYR A1087 -7.479 -49.758 4.956 1.00 14.52 O ATOM 0 H TYR A1087 -3.263 -46.764 10.393 1.00 30.22 H new ATOM 0 HA TYR A1087 -4.857 -48.980 11.379 1.00 24.12 H new ATOM 0 HB2 TYR A1087 -6.388 -47.551 10.552 1.00 33.21 H new ATOM 0 HB3 TYR A1087 -5.177 -46.634 9.679 1.00 33.21 H new ATOM 0 HD1 TYR A1087 -4.579 -47.255 7.342 1.00 20.25 H new ATOM 0 HD2 TYR A1087 -7.683 -49.289 9.439 1.00 44.41 H new ATOM 0 HE1 TYR A1087 -5.410 -48.173 5.222 1.00 13.32 H new ATOM 0 HE2 TYR A1087 -8.515 -50.207 7.320 1.00 71.41 H new ATOM 0 HH TYR A1087 -8.262 -50.322 5.129 1.00 14.52 H new ATOM 566 N LYS A1088 -2.829 -49.323 8.905 1.00 63.53 N ATOM 567 CA LYS A1088 -2.264 -50.267 7.948 1.00 73.34 C ATOM 568 C LYS A1088 -1.383 -51.295 8.651 1.00 75.52 C ATOM 569 O LYS A1088 -1.393 -52.476 8.305 1.00 33.30 O ATOM 570 CB LYS A1088 -1.449 -49.523 6.887 1.00 54.12 C ATOM 571 CG LYS A1088 -2.294 -48.958 5.756 1.00 4.13 C ATOM 572 CD LYS A1088 -1.429 -48.443 4.619 1.00 75.12 C ATOM 573 CE LYS A1088 -0.836 -49.586 3.808 1.00 14.34 C ATOM 574 NZ LYS A1088 -1.740 -50.009 2.703 1.00 14.03 N ATOM 0 H LYS A1088 -2.265 -48.487 9.055 1.00 63.53 H new ATOM 0 HA LYS A1088 -3.088 -50.791 7.464 1.00 73.34 H new ATOM 0 HB2 LYS A1088 -0.904 -48.708 7.364 1.00 54.12 H new ATOM 0 HB3 LYS A1088 -0.706 -50.202 6.470 1.00 54.12 H new ATOM 0 HG2 LYS A1088 -2.966 -49.730 5.382 1.00 4.13 H new ATOM 0 HG3 LYS A1088 -2.918 -48.149 6.136 1.00 4.13 H new ATOM 0 HD2 LYS A1088 -2.025 -47.804 3.967 1.00 75.12 H new ATOM 0 HD3 LYS A1088 -0.626 -47.826 5.022 1.00 75.12 H new ATOM 0 HE2 LYS A1088 0.124 -49.278 3.394 1.00 14.34 H new ATOM 0 HE3 LYS A1088 -0.643 -50.435 4.464 1.00 14.34 H new ATOM 0 HZ1 LYS A1088 -1.300 -50.789 2.174 1.00 14.03 H new ATOM 0 HZ2 LYS A1088 -2.647 -50.327 3.099 1.00 14.03 H new ATOM 0 HZ3 LYS A1088 -1.905 -49.206 2.063 1.00 14.03 H new ATOM 588 N VAL A1089 -0.622 -50.838 9.641 1.00 34.01 N ATOM 589 CA VAL A1089 0.262 -51.718 10.394 1.00 0.22 C ATOM 590 C VAL A1089 -0.535 -52.706 11.238 1.00 24.13 C ATOM 591 O VAL A1089 -0.104 -53.837 11.461 1.00 14.24 O ATOM 592 CB VAL A1089 1.202 -50.916 11.314 1.00 12.24 C ATOM 593 CG1 VAL A1089 2.173 -50.084 10.491 1.00 71.42 C ATOM 594 CG2 VAL A1089 0.398 -50.034 12.257 1.00 64.13 C ATOM 0 H VAL A1089 -0.601 -49.863 9.940 1.00 34.01 H new ATOM 0 HA VAL A1089 0.859 -52.266 9.665 1.00 0.22 H new ATOM 0 HB VAL A1089 1.781 -51.618 11.914 1.00 12.24 H new ATOM 0 HG11 VAL A1089 2.829 -49.524 11.158 1.00 71.42 H new ATOM 0 HG12 VAL A1089 2.772 -50.741 9.861 1.00 71.42 H new ATOM 0 HG13 VAL A1089 1.615 -49.389 9.863 1.00 71.42 H new ATOM 0 HG21 VAL A1089 1.078 -49.474 12.900 1.00 64.13 H new ATOM 0 HG22 VAL A1089 -0.208 -49.338 11.677 1.00 64.13 H new ATOM 0 HG23 VAL A1089 -0.253 -50.656 12.871 1.00 64.13 H new