USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 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 180:sc= -0.45 USER MOD Single : A1068 TYR OH : rot 180:sc= 0 USER MOD Single : A1071 SER OG : rot -36:sc= 0.289 USER MOD Single : A1087 TYR OH : rot 180:sc= 0 USER MOD Single : A1088 LYS NZ :NH3+ 139:sc= -0.173 (180deg=-2.28!) USER MOD ----------------------------------------------------------------- ATOM 172 N LEU A1065 2.660 -15.180 10.501 1.00 61.14 N ATOM 173 CA LEU A1065 1.500 -15.975 10.113 1.00 31.52 C ATOM 174 C LEU A1065 1.922 -17.180 9.278 1.00 33.12 C ATOM 175 O LEU A1065 1.422 -18.289 9.472 1.00 2.43 O ATOM 176 CB LEU A1065 0.509 -15.116 9.325 1.00 61.40 C ATOM 177 CG LEU A1065 -0.603 -14.456 10.142 1.00 62.31 C ATOM 178 CD1 LEU A1065 -1.283 -13.364 9.331 1.00 24.41 C ATOM 179 CD2 LEU A1065 -1.616 -15.494 10.600 1.00 10.33 C ATOM 0 HA LEU A1065 1.017 -16.336 11.021 1.00 31.52 H new ATOM 0 HB2 LEU A1065 1.066 -14.334 8.809 1.00 61.40 H new ATOM 0 HB3 LEU A1065 0.049 -15.739 8.558 1.00 61.40 H new ATOM 0 HG LEU A1065 -0.158 -13.999 11.026 1.00 62.31 H new ATOM 0 HD11 LEU A1065 -2.071 -12.905 9.928 1.00 24.41 H new ATOM 0 HD12 LEU A1065 -0.550 -12.606 9.054 1.00 24.41 H new ATOM 0 HD13 LEU A1065 -1.716 -13.797 8.429 1.00 24.41 H new ATOM 0 HD21 LEU A1065 -2.400 -15.006 11.180 1.00 10.33 H new ATOM 0 HD22 LEU A1065 -2.057 -15.980 9.730 1.00 10.33 H new ATOM 0 HD23 LEU A1065 -1.118 -16.240 11.219 1.00 10.33 H new ATOM 191 N TYR A1066 2.844 -16.957 8.349 1.00 44.44 N ATOM 192 CA TYR A1066 3.333 -18.024 7.484 1.00 43.41 C ATOM 193 C TYR A1066 3.783 -19.228 8.305 1.00 4.24 C ATOM 194 O TYR A1066 3.786 -20.360 7.819 1.00 5.31 O ATOM 195 CB TYR A1066 4.491 -17.520 6.622 1.00 54.33 C ATOM 196 CG TYR A1066 5.772 -17.303 7.394 1.00 30.21 C ATOM 197 CD1 TYR A1066 5.955 -16.165 8.170 1.00 62.22 C ATOM 198 CD2 TYR A1066 6.801 -18.237 7.348 1.00 54.13 C ATOM 199 CE1 TYR A1066 7.125 -15.963 8.877 1.00 61.30 C ATOM 200 CE2 TYR A1066 7.973 -18.044 8.053 1.00 43.55 C ATOM 201 CZ TYR A1066 8.130 -16.906 8.816 1.00 51.30 C ATOM 202 OH TYR A1066 9.297 -16.709 9.519 1.00 32.11 O ATOM 0 H TYR A1066 3.268 -16.046 8.175 1.00 44.44 H new ATOM 0 HA TYR A1066 2.514 -18.335 6.835 1.00 43.41 H new ATOM 0 HB2 TYR A1066 4.676 -18.237 5.822 1.00 54.33 H new ATOM 0 HB3 TYR A1066 4.199 -16.583 6.149 1.00 54.33 H new ATOM 0 HD1 TYR A1066 5.169 -15.426 8.221 1.00 62.22 H new ATOM 0 HD2 TYR A1066 6.682 -19.129 6.751 1.00 54.13 H new ATOM 0 HE1 TYR A1066 7.252 -15.072 9.474 1.00 61.30 H new ATOM 0 HE2 TYR A1066 8.762 -18.780 8.007 1.00 43.55 H new ATOM 0 HH TYR A1066 9.901 -17.466 9.369 1.00 32.11 H new ATOM 212 N LEU A1067 4.161 -18.976 9.553 1.00 65.13 N ATOM 213 CA LEU A1067 4.613 -20.039 10.445 1.00 61.35 C ATOM 214 C LEU A1067 3.429 -20.828 10.996 1.00 51.43 C ATOM 215 O LEU A1067 3.491 -22.050 11.124 1.00 2.34 O ATOM 216 CB LEU A1067 5.430 -19.451 11.598 1.00 35.14 C ATOM 217 CG LEU A1067 6.555 -18.494 11.204 1.00 73.42 C ATOM 218 CD1 LEU A1067 6.724 -17.407 12.252 1.00 45.23 C ATOM 219 CD2 LEU A1067 7.859 -19.256 11.009 1.00 35.21 C ATOM 0 H LEU A1067 4.164 -18.045 9.971 1.00 65.13 H new ATOM 0 HA LEU A1067 5.243 -20.718 9.871 1.00 61.35 H new ATOM 0 HB2 LEU A1067 4.750 -18.924 12.267 1.00 35.14 H new ATOM 0 HB3 LEU A1067 5.863 -20.274 12.167 1.00 35.14 H new ATOM 0 HG LEU A1067 6.288 -18.020 10.259 1.00 73.42 H new ATOM 0 HD11 LEU A1067 7.529 -16.736 11.954 1.00 45.23 H new ATOM 0 HD12 LEU A1067 5.796 -16.842 12.343 1.00 45.23 H new ATOM 0 HD13 LEU A1067 6.968 -17.862 13.212 1.00 45.23 H new ATOM 0 HD21 LEU A1067 8.649 -18.559 10.729 1.00 35.21 H new ATOM 0 HD22 LEU A1067 8.130 -19.757 11.938 1.00 35.21 H new ATOM 0 HD23 LEU A1067 7.733 -19.998 10.220 1.00 35.21 H new ATOM 231 N TYR A1068 2.353 -20.120 11.319 1.00 11.31 N ATOM 232 CA TYR A1068 1.154 -20.753 11.856 1.00 32.11 C ATOM 233 C TYR A1068 0.444 -21.572 10.783 1.00 13.14 C ATOM 234 O TYR A1068 -0.100 -22.641 11.059 1.00 62.41 O ATOM 235 CB TYR A1068 0.203 -19.697 12.421 1.00 54.01 C ATOM 236 CG TYR A1068 -1.130 -19.640 11.710 1.00 33.00 C ATOM 237 CD1 TYR A1068 -2.146 -20.534 12.023 1.00 3.51 C ATOM 238 CD2 TYR A1068 -1.373 -18.690 10.724 1.00 21.15 C ATOM 239 CE1 TYR A1068 -3.365 -20.486 11.375 1.00 73.44 C ATOM 240 CE2 TYR A1068 -2.590 -18.635 10.072 1.00 40.41 C ATOM 241 CZ TYR A1068 -3.582 -19.534 10.401 1.00 75.12 C ATOM 242 OH TYR A1068 -4.796 -19.482 9.754 1.00 53.11 O ATOM 0 H TYR A1068 2.286 -19.107 11.218 1.00 11.31 H new ATOM 0 HA TYR A1068 1.457 -21.425 12.659 1.00 32.11 H new ATOM 0 HB2 TYR A1068 0.033 -19.902 13.478 1.00 54.01 H new ATOM 0 HB3 TYR A1068 0.681 -18.719 12.358 1.00 54.01 H new ATOM 0 HD1 TYR A1068 -1.980 -21.280 12.786 1.00 3.51 H new ATOM 0 HD2 TYR A1068 -0.598 -17.984 10.464 1.00 21.15 H new ATOM 0 HE1 TYR A1068 -4.144 -21.190 11.630 1.00 73.44 H new ATOM 0 HE2 TYR A1068 -2.763 -17.891 9.308 1.00 40.41 H new ATOM 0 HH TYR A1068 -4.786 -18.754 9.098 1.00 53.11 H new ATOM 252 N VAL A1069 0.452 -21.061 9.556 1.00 75.25 N ATOM 253 CA VAL A1069 -0.189 -21.745 8.439 1.00 51.41 C ATOM 254 C VAL A1069 0.613 -22.967 8.007 1.00 22.31 C ATOM 255 O VAL A1069 0.050 -23.972 7.571 1.00 51.32 O ATOM 256 CB VAL A1069 -0.363 -20.806 7.230 1.00 41.25 C ATOM 257 CG1 VAL A1069 0.993 -20.405 6.667 1.00 12.21 C ATOM 258 CG2 VAL A1069 -1.220 -21.465 6.162 1.00 35.25 C ATOM 0 H VAL A1069 0.895 -20.176 9.310 1.00 75.25 H new ATOM 0 HA VAL A1069 -1.171 -22.064 8.787 1.00 51.41 H new ATOM 0 HB VAL A1069 -0.873 -19.902 7.564 1.00 41.25 H new ATOM 0 HG11 VAL A1069 0.851 -19.742 5.814 1.00 12.21 H new ATOM 0 HG12 VAL A1069 1.568 -19.889 7.436 1.00 12.21 H new ATOM 0 HG13 VAL A1069 1.532 -21.297 6.348 1.00 12.21 H new ATOM 0 HG21 VAL A1069 -1.332 -20.787 5.316 1.00 35.25 H new ATOM 0 HG22 VAL A1069 -0.741 -22.386 5.828 1.00 35.25 H new ATOM 0 HG23 VAL A1069 -2.202 -21.696 6.575 1.00 35.25 H new ATOM 268 N LEU A1070 1.933 -22.875 8.134 1.00 13.03 N ATOM 269 CA LEU A1070 2.815 -23.974 7.758 1.00 74.31 C ATOM 270 C LEU A1070 2.768 -25.090 8.796 1.00 22.25 C ATOM 271 O LEU A1070 2.833 -26.272 8.456 1.00 21.03 O ATOM 272 CB LEU A1070 4.251 -23.471 7.599 1.00 54.21 C ATOM 273 CG LEU A1070 5.187 -24.360 6.780 1.00 64.20 C ATOM 274 CD1 LEU A1070 4.976 -24.131 5.292 1.00 70.13 C ATOM 275 CD2 LEU A1070 6.637 -24.100 7.161 1.00 65.34 C ATOM 0 H LEU A1070 2.415 -22.051 8.494 1.00 13.03 H new ATOM 0 HA LEU A1070 2.469 -24.374 6.805 1.00 74.31 H new ATOM 0 HB2 LEU A1070 4.220 -22.485 7.135 1.00 54.21 H new ATOM 0 HB3 LEU A1070 4.682 -23.342 8.592 1.00 54.21 H new ATOM 0 HG LEU A1070 4.954 -25.401 7.002 1.00 64.20 H new ATOM 0 HD11 LEU A1070 5.651 -24.773 4.726 1.00 70.13 H new ATOM 0 HD12 LEU A1070 3.945 -24.368 5.030 1.00 70.13 H new ATOM 0 HD13 LEU A1070 5.180 -23.088 5.052 1.00 70.13 H new ATOM 0 HD21 LEU A1070 7.289 -24.741 6.568 1.00 65.34 H new ATOM 0 HD22 LEU A1070 6.882 -23.056 6.968 1.00 65.34 H new ATOM 0 HD23 LEU A1070 6.779 -24.317 8.220 1.00 65.34 H new ATOM 287 N SER A1071 2.653 -24.707 10.063 1.00 30.15 N ATOM 288 CA SER A1071 2.598 -25.676 11.153 1.00 52.41 C ATOM 289 C SER A1071 1.250 -26.389 11.179 1.00 73.12 C ATOM 290 O SER A1071 1.146 -27.529 11.629 1.00 43.05 O ATOM 291 CB SER A1071 2.847 -24.982 12.493 1.00 33.20 C ATOM 292 OG SER A1071 1.717 -24.224 12.892 1.00 72.34 O ATOM 0 H SER A1071 2.596 -23.733 10.361 1.00 30.15 H new ATOM 0 HA SER A1071 3.378 -26.418 10.986 1.00 52.41 H new ATOM 0 HB2 SER A1071 3.077 -25.727 13.255 1.00 33.20 H new ATOM 0 HB3 SER A1071 3.717 -24.330 12.412 1.00 33.20 H new ATOM 0 HG SER A1071 1.297 -23.823 12.103 1.00 72.34 H new ATOM 298 N GLY A1072 0.217 -25.708 10.691 1.00 75.24 N ATOM 299 CA GLY A1072 -1.111 -26.291 10.666 1.00 43.43 C ATOM 300 C GLY A1072 -1.280 -27.304 9.552 1.00 53.21 C ATOM 301 O GLY A1072 -1.924 -28.338 9.735 1.00 65.54 O ATOM 0 H GLY A1072 0.277 -24.763 10.313 1.00 75.24 H new ATOM 0 HA2 GLY A1072 -1.311 -26.772 11.623 1.00 43.43 H new ATOM 0 HA3 GLY A1072 -1.850 -25.499 10.547 1.00 43.43 H new ATOM 305 N ILE A1073 -0.704 -27.007 8.392 1.00 60.35 N ATOM 306 CA ILE A1073 -0.794 -27.900 7.243 1.00 60.43 C ATOM 307 C ILE A1073 0.090 -29.129 7.432 1.00 13.21 C ATOM 308 O ILE A1073 -0.225 -30.213 6.943 1.00 54.34 O ATOM 309 CB ILE A1073 -0.388 -27.185 5.941 1.00 22.22 C ATOM 310 CG1 ILE A1073 1.098 -26.825 5.973 1.00 41.14 C ATOM 311 CG2 ILE A1073 -1.236 -25.939 5.735 1.00 12.50 C ATOM 312 CD1 ILE A1073 1.586 -26.156 4.706 1.00 3.05 C ATOM 0 H ILE A1073 -0.170 -26.155 8.223 1.00 60.35 H new ATOM 0 HA ILE A1073 -1.836 -28.212 7.167 1.00 60.43 H new ATOM 0 HB ILE A1073 -0.560 -27.861 5.104 1.00 22.22 H new ATOM 0 HG12 ILE A1073 1.285 -26.163 6.819 1.00 41.14 H new ATOM 0 HG13 ILE A1073 1.679 -27.731 6.143 1.00 41.14 H new ATOM 0 HG21 ILE A1073 -0.937 -25.444 4.811 1.00 12.50 H new ATOM 0 HG22 ILE A1073 -2.287 -26.221 5.673 1.00 12.50 H new ATOM 0 HG23 ILE A1073 -1.092 -25.258 6.574 1.00 12.50 H new ATOM 0 HD11 ILE A1073 2.648 -25.929 4.800 1.00 3.05 H new ATOM 0 HD12 ILE A1073 1.431 -26.824 3.859 1.00 3.05 H new ATOM 0 HD13 ILE A1073 1.031 -25.232 4.545 1.00 3.05 H new ATOM 324 N GLY A1074 1.196 -28.951 8.147 1.00 73.24 N ATOM 325 CA GLY A1074 2.108 -30.055 8.388 1.00 42.25 C ATOM 326 C GLY A1074 1.580 -31.026 9.426 1.00 0.32 C ATOM 327 O GLY A1074 1.820 -32.229 9.338 1.00 10.31 O ATOM 0 H GLY A1074 1.477 -28.063 8.564 1.00 73.24 H new ATOM 0 HA2 GLY A1074 2.285 -30.587 7.453 1.00 42.25 H new ATOM 0 HA3 GLY A1074 3.070 -29.663 8.718 1.00 42.25 H new ATOM 331 N GLY A1075 0.860 -30.502 10.412 1.00 3.54 N ATOM 332 CA GLY A1075 0.309 -31.345 11.457 1.00 3.32 C ATOM 333 C GLY A1075 -0.874 -32.163 10.980 1.00 70.01 C ATOM 334 O GLY A1075 -1.076 -33.294 11.424 1.00 22.24 O ATOM 0 H GLY A1075 0.648 -29.509 10.506 1.00 3.54 H new ATOM 0 HA2 GLY A1075 1.085 -32.016 11.825 1.00 3.32 H new ATOM 0 HA3 GLY A1075 0.001 -30.722 12.297 1.00 3.32 H new ATOM 338 N LEU A1076 -1.658 -31.592 10.072 1.00 11.43 N ATOM 339 CA LEU A1076 -2.829 -32.276 9.534 1.00 21.13 C ATOM 340 C LEU A1076 -2.418 -33.400 8.589 1.00 62.43 C ATOM 341 O LEU A1076 -3.004 -34.482 8.601 1.00 33.52 O ATOM 342 CB LEU A1076 -3.732 -31.283 8.800 1.00 5.40 C ATOM 343 CG LEU A1076 -4.678 -30.461 9.677 1.00 43.13 C ATOM 344 CD1 LEU A1076 -4.904 -29.083 9.073 1.00 25.34 C ATOM 345 CD2 LEU A1076 -6.002 -31.189 9.863 1.00 64.04 C ATOM 0 H LEU A1076 -1.504 -30.658 9.693 1.00 11.43 H new ATOM 0 HA LEU A1076 -3.379 -32.711 10.368 1.00 21.13 H new ATOM 0 HB2 LEU A1076 -3.100 -30.595 8.238 1.00 5.40 H new ATOM 0 HB3 LEU A1076 -4.329 -31.834 8.073 1.00 5.40 H new ATOM 0 HG LEU A1076 -4.216 -30.334 10.656 1.00 43.13 H new ATOM 0 HD11 LEU A1076 -5.579 -28.513 9.711 1.00 25.34 H new ATOM 0 HD12 LEU A1076 -3.951 -28.560 8.994 1.00 25.34 H new ATOM 0 HD13 LEU A1076 -5.344 -29.188 8.081 1.00 25.34 H new ATOM 0 HD21 LEU A1076 -6.662 -30.589 10.490 1.00 64.04 H new ATOM 0 HD22 LEU A1076 -6.469 -31.348 8.891 1.00 64.04 H new ATOM 0 HD23 LEU A1076 -5.824 -32.152 10.342 1.00 64.04 H new ATOM 357 N LEU A1077 -1.404 -33.136 7.772 1.00 64.23 N ATOM 358 CA LEU A1077 -0.910 -34.127 6.821 1.00 12.21 C ATOM 359 C LEU A1077 -0.241 -35.291 7.545 1.00 40.31 C ATOM 360 O LEU A1077 -0.304 -36.435 7.093 1.00 4.44 O ATOM 361 CB LEU A1077 0.078 -33.480 5.848 1.00 15.13 C ATOM 362 CG LEU A1077 0.121 -34.077 4.440 1.00 25.41 C ATOM 363 CD1 LEU A1077 -0.966 -33.470 3.568 1.00 23.22 C ATOM 364 CD2 LEU A1077 1.492 -33.864 3.814 1.00 14.35 C ATOM 0 H LEU A1077 -0.908 -32.245 7.749 1.00 64.23 H new ATOM 0 HA LEU A1077 -1.762 -34.514 6.261 1.00 12.21 H new ATOM 0 HB2 LEU A1077 -0.165 -32.421 5.765 1.00 15.13 H new ATOM 0 HB3 LEU A1077 1.077 -33.544 6.279 1.00 15.13 H new ATOM 0 HG LEU A1077 -0.061 -35.149 4.515 1.00 25.41 H new ATOM 0 HD11 LEU A1077 -0.919 -33.907 2.571 1.00 23.22 H new ATOM 0 HD12 LEU A1077 -1.942 -33.674 4.008 1.00 23.22 H new ATOM 0 HD13 LEU A1077 -0.818 -32.392 3.499 1.00 23.22 H new ATOM 0 HD21 LEU A1077 1.506 -34.295 2.813 1.00 14.35 H new ATOM 0 HD22 LEU A1077 1.702 -32.796 3.753 1.00 14.35 H new ATOM 0 HD23 LEU A1077 2.251 -34.349 4.428 1.00 14.35 H new ATOM 376 N LEU A1078 0.399 -34.991 8.670 1.00 13.15 N ATOM 377 CA LEU A1078 1.079 -36.013 9.458 1.00 22.12 C ATOM 378 C LEU A1078 0.073 -36.880 10.209 1.00 22.15 C ATOM 379 O LEU A1078 0.300 -38.073 10.419 1.00 52.35 O ATOM 380 CB LEU A1078 2.047 -35.361 10.448 1.00 14.03 C ATOM 381 CG LEU A1078 3.517 -35.755 10.307 1.00 71.11 C ATOM 382 CD1 LEU A1078 3.661 -37.268 10.237 1.00 1.51 C ATOM 383 CD2 LEU A1078 4.128 -35.103 9.075 1.00 0.33 C ATOM 0 H LEU A1078 0.461 -34.049 9.057 1.00 13.15 H new ATOM 0 HA LEU A1078 1.641 -36.650 8.775 1.00 22.12 H new ATOM 0 HB2 LEU A1078 1.970 -34.279 10.342 1.00 14.03 H new ATOM 0 HB3 LEU A1078 1.721 -35.606 11.459 1.00 14.03 H new ATOM 0 HG LEU A1078 4.054 -35.400 11.187 1.00 71.11 H new ATOM 0 HD11 LEU A1078 4.715 -37.529 10.137 1.00 1.51 H new ATOM 0 HD12 LEU A1078 3.262 -37.714 11.148 1.00 1.51 H new ATOM 0 HD13 LEU A1078 3.110 -37.646 9.376 1.00 1.51 H new ATOM 0 HD21 LEU A1078 5.175 -35.395 8.990 1.00 0.33 H new ATOM 0 HD22 LEU A1078 3.588 -35.428 8.186 1.00 0.33 H new ATOM 0 HD23 LEU A1078 4.059 -34.019 9.165 1.00 0.33 H new ATOM 395 N LEU A1079 -1.039 -36.275 10.610 1.00 13.25 N ATOM 396 CA LEU A1079 -2.082 -36.992 11.336 1.00 73.23 C ATOM 397 C LEU A1079 -2.805 -37.975 10.420 1.00 71.03 C ATOM 398 O LEU A1079 -3.198 -39.062 10.845 1.00 4.41 O ATOM 399 CB LEU A1079 -3.085 -36.005 11.935 1.00 3.01 C ATOM 400 CG LEU A1079 -3.835 -36.482 13.180 1.00 73.41 C ATOM 401 CD1 LEU A1079 -4.741 -37.656 12.840 1.00 52.54 C ATOM 402 CD2 LEU A1079 -2.854 -36.865 14.279 1.00 74.41 C ATOM 0 H LEU A1079 -1.242 -35.289 10.445 1.00 13.25 H new ATOM 0 HA LEU A1079 -1.609 -37.554 12.141 1.00 73.23 H new ATOM 0 HB2 LEU A1079 -2.555 -35.086 12.185 1.00 3.01 H new ATOM 0 HB3 LEU A1079 -3.818 -35.752 11.169 1.00 3.01 H new ATOM 0 HG LEU A1079 -4.456 -35.663 13.543 1.00 73.41 H new ATOM 0 HD11 LEU A1079 -5.266 -37.982 13.738 1.00 52.54 H new ATOM 0 HD12 LEU A1079 -5.466 -37.350 12.086 1.00 52.54 H new ATOM 0 HD13 LEU A1079 -4.140 -38.479 12.452 1.00 52.54 H new ATOM 0 HD21 LEU A1079 -3.405 -37.202 15.157 1.00 74.41 H new ATOM 0 HD22 LEU A1079 -2.207 -37.668 13.926 1.00 74.41 H new ATOM 0 HD23 LEU A1079 -2.246 -35.999 14.542 1.00 74.41 H new ATOM 414 N LEU A1080 -2.975 -37.586 9.161 1.00 30.34 N ATOM 415 CA LEU A1080 -3.649 -38.435 8.183 1.00 61.43 C ATOM 416 C LEU A1080 -2.757 -39.600 7.767 1.00 65.20 C ATOM 417 O LEU A1080 -3.228 -40.724 7.589 1.00 12.41 O ATOM 418 CB LEU A1080 -4.043 -37.615 6.954 1.00 43.40 C ATOM 419 CG LEU A1080 -5.381 -37.977 6.307 1.00 44.50 C ATOM 420 CD1 LEU A1080 -5.352 -39.403 5.782 1.00 11.22 C ATOM 421 CD2 LEU A1080 -6.520 -37.795 7.301 1.00 15.30 C ATOM 0 H LEU A1080 -2.656 -36.690 8.793 1.00 30.34 H new ATOM 0 HA LEU A1080 -4.549 -38.839 8.647 1.00 61.43 H new ATOM 0 HB2 LEU A1080 -4.072 -36.563 7.238 1.00 43.40 H new ATOM 0 HB3 LEU A1080 -3.259 -37.721 6.204 1.00 43.40 H new ATOM 0 HG LEU A1080 -5.549 -37.306 5.465 1.00 44.50 H new ATOM 0 HD11 LEU A1080 -6.312 -39.642 5.325 1.00 11.22 H new ATOM 0 HD12 LEU A1080 -4.562 -39.501 5.038 1.00 11.22 H new ATOM 0 HD13 LEU A1080 -5.161 -40.090 6.606 1.00 11.22 H new ATOM 0 HD21 LEU A1080 -7.464 -38.057 6.824 1.00 15.30 H new ATOM 0 HD22 LEU A1080 -6.357 -38.442 8.163 1.00 15.30 H new ATOM 0 HD23 LEU A1080 -6.555 -36.756 7.628 1.00 15.30 H new ATOM 433 N LEU A1081 -1.466 -39.326 7.616 1.00 0.00 N ATOM 434 CA LEU A1081 -0.506 -40.352 7.223 1.00 11.01 C ATOM 435 C LEU A1081 -0.153 -41.248 8.405 1.00 63.23 C ATOM 436 O LEU A1081 0.078 -42.446 8.241 1.00 31.11 O ATOM 437 CB LEU A1081 0.761 -39.704 6.662 1.00 74.21 C ATOM 438 CG LEU A1081 1.984 -39.717 7.580 1.00 13.44 C ATOM 439 CD1 LEU A1081 2.647 -41.086 7.567 1.00 13.55 C ATOM 440 CD2 LEU A1081 2.974 -38.639 7.164 1.00 41.42 C ATOM 0 H LEU A1081 -1.060 -38.402 7.760 1.00 0.00 H new ATOM 0 HA LEU A1081 -0.965 -40.967 6.449 1.00 11.01 H new ATOM 0 HB2 LEU A1081 1.023 -40.210 5.733 1.00 74.21 H new ATOM 0 HB3 LEU A1081 0.534 -38.669 6.407 1.00 74.21 H new ATOM 0 HG LEU A1081 1.653 -39.506 8.597 1.00 13.44 H new ATOM 0 HD11 LEU A1081 3.515 -41.076 8.226 1.00 13.55 H new ATOM 0 HD12 LEU A1081 1.937 -41.837 7.913 1.00 13.55 H new ATOM 0 HD13 LEU A1081 2.964 -41.327 6.552 1.00 13.55 H new ATOM 0 HD21 LEU A1081 3.838 -38.663 7.828 1.00 41.42 H new ATOM 0 HD22 LEU A1081 3.299 -38.819 6.139 1.00 41.42 H new ATOM 0 HD23 LEU A1081 2.495 -37.662 7.226 1.00 41.42 H new ATOM 452 N ILE A1082 -0.115 -40.660 9.597 1.00 52.23 N ATOM 453 CA ILE A1082 0.207 -41.407 10.806 1.00 40.21 C ATOM 454 C ILE A1082 -0.922 -42.359 11.182 1.00 2.51 C ATOM 455 O ILE A1082 -0.684 -43.444 11.712 1.00 31.41 O ATOM 456 CB ILE A1082 0.484 -40.464 11.993 1.00 73.01 C ATOM 457 CG1 ILE A1082 1.888 -39.866 11.881 1.00 51.21 C ATOM 458 CG2 ILE A1082 0.323 -41.208 13.309 1.00 31.51 C ATOM 459 CD1 ILE A1082 2.107 -38.667 12.775 1.00 11.30 C ATOM 0 H ILE A1082 -0.303 -39.669 9.750 1.00 52.23 H new ATOM 0 HA ILE A1082 1.107 -41.982 10.590 1.00 40.21 H new ATOM 0 HB ILE A1082 -0.240 -39.650 11.968 1.00 73.01 H new ATOM 0 HG12 ILE A1082 2.622 -40.633 12.129 1.00 51.21 H new ATOM 0 HG13 ILE A1082 2.069 -39.575 10.846 1.00 51.21 H new ATOM 0 HG21 ILE A1082 0.522 -40.529 14.138 1.00 31.51 H new ATOM 0 HG22 ILE A1082 -0.695 -41.590 13.389 1.00 31.51 H new ATOM 0 HG23 ILE A1082 1.026 -42.040 13.345 1.00 31.51 H new ATOM 0 HD11 ILE A1082 3.123 -38.296 12.643 1.00 11.30 H new ATOM 0 HD12 ILE A1082 1.397 -37.883 12.512 1.00 11.30 H new ATOM 0 HD13 ILE A1082 1.959 -38.957 13.815 1.00 11.30 H new ATOM 471 N PHE A1083 -2.154 -41.947 10.901 1.00 4.43 N ATOM 472 CA PHE A1083 -3.323 -42.764 11.209 1.00 3.02 C ATOM 473 C PHE A1083 -3.449 -43.924 10.226 1.00 43.01 C ATOM 474 O PHE A1083 -3.814 -45.037 10.606 1.00 65.24 O ATOM 475 CB PHE A1083 -4.592 -41.910 11.174 1.00 12.22 C ATOM 476 CG PHE A1083 -5.102 -41.537 12.536 1.00 13.21 C ATOM 477 CD1 PHE A1083 -4.229 -41.104 13.522 1.00 33.10 C ATOM 478 CD2 PHE A1083 -6.453 -41.618 12.831 1.00 51.31 C ATOM 479 CE1 PHE A1083 -4.695 -40.760 14.777 1.00 64.13 C ATOM 480 CE2 PHE A1083 -6.925 -41.274 14.084 1.00 72.15 C ATOM 481 CZ PHE A1083 -6.044 -40.845 15.059 1.00 35.31 C ATOM 0 H PHE A1083 -2.369 -41.052 10.461 1.00 4.43 H new ATOM 0 HA PHE A1083 -3.197 -43.172 12.212 1.00 3.02 H new ATOM 0 HB2 PHE A1083 -4.392 -41.000 10.608 1.00 12.22 H new ATOM 0 HB3 PHE A1083 -5.371 -42.453 10.639 1.00 12.22 H new ATOM 0 HD1 PHE A1083 -3.173 -41.035 13.307 1.00 33.10 H new ATOM 0 HD2 PHE A1083 -7.146 -41.954 12.073 1.00 51.31 H new ATOM 0 HE1 PHE A1083 -4.004 -40.425 15.537 1.00 64.13 H new ATOM 0 HE2 PHE A1083 -7.981 -41.340 14.301 1.00 72.15 H new ATOM 0 HZ PHE A1083 -6.410 -40.577 16.039 1.00 35.31 H new ATOM 491 N ILE A1084 -3.145 -43.655 8.961 1.00 71.13 N ATOM 492 CA ILE A1084 -3.224 -44.676 7.923 1.00 62.23 C ATOM 493 C ILE A1084 -2.064 -45.661 8.033 1.00 35.33 C ATOM 494 O ILE A1084 -2.226 -46.856 7.782 1.00 63.44 O ATOM 495 CB ILE A1084 -3.219 -44.050 6.516 1.00 60.12 C ATOM 496 CG1 ILE A1084 -4.478 -43.207 6.305 1.00 5.32 C ATOM 497 CG2 ILE A1084 -3.117 -45.134 5.455 1.00 35.41 C ATOM 498 CD1 ILE A1084 -4.470 -42.421 5.013 1.00 44.43 C ATOM 0 H ILE A1084 -2.842 -42.739 8.630 1.00 71.13 H new ATOM 0 HA ILE A1084 -4.165 -45.206 8.072 1.00 62.23 H new ATOM 0 HB ILE A1084 -2.349 -43.399 6.427 1.00 60.12 H new ATOM 0 HG12 ILE A1084 -5.350 -43.861 6.317 1.00 5.32 H new ATOM 0 HG13 ILE A1084 -4.587 -42.516 7.141 1.00 5.32 H new ATOM 0 HG21 ILE A1084 -3.115 -44.676 4.466 1.00 35.41 H new ATOM 0 HG22 ILE A1084 -2.194 -45.696 5.597 1.00 35.41 H new ATOM 0 HG23 ILE A1084 -3.969 -45.808 5.541 1.00 35.41 H new ATOM 0 HD11 ILE A1084 -5.393 -41.847 4.930 1.00 44.43 H new ATOM 0 HD12 ILE A1084 -3.618 -41.741 5.006 1.00 44.43 H new ATOM 0 HD13 ILE A1084 -4.393 -43.108 4.170 1.00 44.43 H new ATOM 510 N VAL A1085 -0.896 -45.152 8.410 1.00 22.54 N ATOM 511 CA VAL A1085 0.290 -45.988 8.556 1.00 62.14 C ATOM 512 C VAL A1085 0.166 -46.913 9.761 1.00 13.32 C ATOM 513 O VAL A1085 0.702 -48.022 9.765 1.00 30.40 O ATOM 514 CB VAL A1085 1.563 -45.133 8.708 1.00 72.40 C ATOM 515 CG1 VAL A1085 2.717 -45.981 9.220 1.00 33.32 C ATOM 516 CG2 VAL A1085 1.922 -44.473 7.385 1.00 2.13 C ATOM 0 H VAL A1085 -0.745 -44.165 8.620 1.00 22.54 H new ATOM 0 HA VAL A1085 0.369 -46.587 7.649 1.00 62.14 H new ATOM 0 HB VAL A1085 1.368 -44.348 9.439 1.00 72.40 H new ATOM 0 HG11 VAL A1085 3.608 -45.361 9.321 1.00 33.32 H new ATOM 0 HG12 VAL A1085 2.456 -46.402 10.191 1.00 33.32 H new ATOM 0 HG13 VAL A1085 2.916 -46.789 8.515 1.00 33.32 H new ATOM 0 HG21 VAL A1085 2.823 -43.873 7.510 1.00 2.13 H new ATOM 0 HG22 VAL A1085 2.099 -45.241 6.632 1.00 2.13 H new ATOM 0 HG23 VAL A1085 1.101 -43.832 7.064 1.00 2.13 H new ATOM 526 N LEU A1086 -0.546 -46.452 10.784 1.00 41.35 N ATOM 527 CA LEU A1086 -0.742 -47.238 11.996 1.00 52.30 C ATOM 528 C LEU A1086 -1.896 -48.223 11.826 1.00 61.45 C ATOM 529 O LEU A1086 -1.939 -49.263 12.483 1.00 62.14 O ATOM 530 CB LEU A1086 -1.015 -46.317 13.187 1.00 31.45 C ATOM 531 CG LEU A1086 0.209 -45.640 13.805 1.00 11.04 C ATOM 532 CD1 LEU A1086 -0.208 -44.720 14.943 1.00 33.13 C ATOM 533 CD2 LEU A1086 1.203 -46.682 14.297 1.00 25.13 C ATOM 0 H LEU A1086 -0.997 -45.537 10.798 1.00 41.35 H new ATOM 0 HA LEU A1086 0.171 -47.804 12.184 1.00 52.30 H new ATOM 0 HB2 LEU A1086 -1.712 -45.542 12.869 1.00 31.45 H new ATOM 0 HB3 LEU A1086 -1.515 -46.897 13.963 1.00 31.45 H new ATOM 0 HG LEU A1086 0.694 -45.038 13.037 1.00 11.04 H new ATOM 0 HD11 LEU A1086 0.676 -44.247 15.371 1.00 33.13 H new ATOM 0 HD12 LEU A1086 -0.882 -43.953 14.562 1.00 33.13 H new ATOM 0 HD13 LEU A1086 -0.717 -45.301 15.712 1.00 33.13 H new ATOM 0 HD21 LEU A1086 2.068 -46.182 14.734 1.00 25.13 H new ATOM 0 HD22 LEU A1086 0.728 -47.310 15.050 1.00 25.13 H new ATOM 0 HD23 LEU A1086 1.526 -47.301 13.460 1.00 25.13 H new ATOM 545 N TYR A1087 -2.825 -47.888 10.939 1.00 2.21 N ATOM 546 CA TYR A1087 -3.979 -48.742 10.682 1.00 21.03 C ATOM 547 C TYR A1087 -3.636 -49.830 9.668 1.00 2.24 C ATOM 548 O TYR A1087 -4.327 -50.845 9.570 1.00 42.42 O ATOM 549 CB TYR A1087 -5.155 -47.908 10.174 1.00 73.13 C ATOM 550 CG TYR A1087 -5.857 -48.514 8.979 1.00 62.20 C ATOM 551 CD1 TYR A1087 -5.411 -48.265 7.687 1.00 13.20 C ATOM 552 CD2 TYR A1087 -6.965 -49.336 9.143 1.00 74.41 C ATOM 553 CE1 TYR A1087 -6.050 -48.817 6.592 1.00 4.20 C ATOM 554 CE2 TYR A1087 -7.608 -49.893 8.055 1.00 22.23 C ATOM 555 CZ TYR A1087 -7.147 -49.631 6.782 1.00 3.43 C ATOM 556 OH TYR A1087 -7.786 -50.183 5.695 1.00 41.32 O ATOM 0 H TYR A1087 -2.802 -47.032 10.386 1.00 2.21 H new ATOM 0 HA TYR A1087 -4.261 -49.220 11.620 1.00 21.03 H new ATOM 0 HB2 TYR A1087 -5.875 -47.781 10.982 1.00 73.13 H new ATOM 0 HB3 TYR A1087 -4.796 -46.914 9.908 1.00 73.13 H new ATOM 0 HD1 TYR A1087 -4.551 -47.630 7.535 1.00 13.20 H new ATOM 0 HD2 TYR A1087 -7.330 -49.543 10.138 1.00 74.41 H new ATOM 0 HE1 TYR A1087 -5.692 -48.612 5.594 1.00 4.20 H new ATOM 0 HE2 TYR A1087 -8.468 -50.531 8.200 1.00 22.23 H new ATOM 0 HH TYR A1087 -8.538 -50.731 6.001 1.00 41.32 H new ATOM 566 N LYS A1088 -2.564 -49.611 8.915 1.00 50.01 N ATOM 567 CA LYS A1088 -2.125 -50.571 7.909 1.00 11.45 C ATOM 568 C LYS A1088 -1.122 -51.557 8.498 1.00 62.23 C ATOM 569 O LYS A1088 -1.063 -52.717 8.091 1.00 74.01 O ATOM 570 CB LYS A1088 -1.501 -49.842 6.717 1.00 34.45 C ATOM 571 CG LYS A1088 -0.136 -49.247 7.015 1.00 62.21 C ATOM 572 CD LYS A1088 0.515 -48.690 5.760 1.00 25.13 C ATOM 573 CE LYS A1088 -0.332 -47.594 5.133 1.00 40.33 C ATOM 574 NZ LYS A1088 0.440 -46.334 4.948 1.00 45.05 N ATOM 0 H LYS A1088 -1.982 -48.776 8.982 1.00 50.01 H new ATOM 0 HA LYS A1088 -2.998 -51.128 7.570 1.00 11.45 H new ATOM 0 HB2 LYS A1088 -1.410 -50.538 5.883 1.00 34.45 H new ATOM 0 HB3 LYS A1088 -2.173 -49.046 6.396 1.00 34.45 H new ATOM 0 HG2 LYS A1088 -0.238 -48.454 7.756 1.00 62.21 H new ATOM 0 HG3 LYS A1088 0.508 -50.011 7.452 1.00 62.21 H new ATOM 0 HD2 LYS A1088 1.501 -48.294 6.005 1.00 25.13 H new ATOM 0 HD3 LYS A1088 0.664 -49.494 5.039 1.00 25.13 H new ATOM 0 HE2 LYS A1088 -0.709 -47.934 4.168 1.00 40.33 H new ATOM 0 HE3 LYS A1088 -1.199 -47.399 5.764 1.00 40.33 H new ATOM 0 HZ1 LYS A1088 0.202 -45.913 4.027 1.00 45.05 H new ATOM 0 HZ2 LYS A1088 0.200 -45.665 5.707 1.00 45.05 H new ATOM 0 HZ3 LYS A1088 1.458 -46.543 4.980 1.00 45.05 H new ATOM 588 N VAL A1089 -0.334 -51.087 9.461 1.00 22.22 N ATOM 589 CA VAL A1089 0.666 -51.928 10.109 1.00 55.02 C ATOM 590 C VAL A1089 0.017 -52.890 11.098 1.00 52.05 C ATOM 591 O VAL A1089 0.476 -54.018 11.275 1.00 41.53 O ATOM 592 CB VAL A1089 1.719 -51.082 10.847 1.00 45.50 C ATOM 593 CG1 VAL A1089 2.508 -50.232 9.863 1.00 40.13 C ATOM 594 CG2 VAL A1089 1.055 -50.210 11.903 1.00 52.50 C ATOM 0 H VAL A1089 -0.369 -50.129 9.809 1.00 22.22 H new ATOM 0 HA VAL A1089 1.158 -52.499 9.321 1.00 55.02 H new ATOM 0 HB VAL A1089 2.415 -51.755 11.347 1.00 45.50 H new ATOM 0 HG11 VAL A1089 3.247 -49.641 10.404 1.00 40.13 H new ATOM 0 HG12 VAL A1089 3.014 -50.880 9.147 1.00 40.13 H new ATOM 0 HG13 VAL A1089 1.829 -49.565 9.332 1.00 40.13 H new ATOM 0 HG21 VAL A1089 1.813 -49.618 12.416 1.00 52.50 H new ATOM 0 HG22 VAL A1089 0.336 -49.544 11.425 1.00 52.50 H new ATOM 0 HG23 VAL A1089 0.539 -50.843 12.625 1.00 52.50 H new