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 USER MOD Single : A1068 TYR OH : rot 180:sc= 0 USER MOD Single : A1071 SER OG : rot 180:sc= 0 USER MOD Single : A1087 TYR OH : rot 180:sc= 0 USER MOD Single : A1088 LYS NZ :NH3+ -120:sc= -0.204 (180deg=-1.2) USER MOD ----------------------------------------------------------------- ATOM 172 N LEU A1065 2.562 -15.149 10.104 1.00 64.20 N ATOM 173 CA LEU A1065 1.474 -15.942 9.543 1.00 75.04 C ATOM 174 C LEU A1065 2.014 -17.175 8.824 1.00 42.24 C ATOM 175 O LEU A1065 1.482 -18.275 8.971 1.00 12.25 O ATOM 176 CB LEU A1065 0.646 -15.095 8.575 1.00 31.32 C ATOM 177 CG LEU A1065 -0.615 -14.453 9.155 1.00 12.32 C ATOM 178 CD1 LEU A1065 -1.139 -13.371 8.224 1.00 4.33 C ATOM 179 CD2 LEU A1065 -1.683 -15.507 9.406 1.00 63.30 C ATOM 0 HA LEU A1065 0.837 -16.272 10.363 1.00 75.04 H new ATOM 0 HB2 LEU A1065 1.283 -14.304 8.179 1.00 31.32 H new ATOM 0 HB3 LEU A1065 0.356 -15.722 7.732 1.00 31.32 H new ATOM 0 HG LEU A1065 -0.359 -13.991 10.108 1.00 12.32 H new ATOM 0 HD11 LEU A1065 -2.036 -12.925 8.653 1.00 4.33 H new ATOM 0 HD12 LEU A1065 -0.378 -12.602 8.095 1.00 4.33 H new ATOM 0 HD13 LEU A1065 -1.379 -13.809 7.255 1.00 4.33 H new ATOM 0 HD21 LEU A1065 -2.573 -15.032 9.819 1.00 63.30 H new ATOM 0 HD22 LEU A1065 -1.937 -15.999 8.467 1.00 63.30 H new ATOM 0 HD23 LEU A1065 -1.306 -16.246 10.112 1.00 63.30 H new ATOM 191 N TYR A1066 3.076 -16.982 8.048 1.00 30.14 N ATOM 192 CA TYR A1066 3.687 -18.078 7.305 1.00 64.11 C ATOM 193 C TYR A1066 3.999 -19.253 8.228 1.00 55.32 C ATOM 194 O TYR A1066 4.067 -20.402 7.788 1.00 14.12 O ATOM 195 CB TYR A1066 4.968 -17.603 6.617 1.00 4.11 C ATOM 196 CG TYR A1066 6.090 -17.285 7.578 1.00 64.25 C ATOM 197 CD1 TYR A1066 6.135 -16.067 8.247 1.00 63.45 C ATOM 198 CD2 TYR A1066 7.106 -18.201 7.819 1.00 32.52 C ATOM 199 CE1 TYR A1066 7.160 -15.772 9.126 1.00 33.15 C ATOM 200 CE2 TYR A1066 8.134 -17.917 8.698 1.00 53.21 C ATOM 201 CZ TYR A1066 8.156 -16.701 9.348 1.00 42.03 C ATOM 202 OH TYR A1066 9.178 -16.411 10.223 1.00 22.42 O ATOM 0 H TYR A1066 3.531 -16.078 7.918 1.00 30.14 H new ATOM 0 HA TYR A1066 2.977 -18.411 6.548 1.00 64.11 H new ATOM 0 HB2 TYR A1066 5.304 -18.373 5.922 1.00 4.11 H new ATOM 0 HB3 TYR A1066 4.745 -16.715 6.026 1.00 4.11 H new ATOM 0 HD1 TYR A1066 5.356 -15.339 8.077 1.00 63.45 H new ATOM 0 HD2 TYR A1066 7.092 -19.153 7.310 1.00 32.52 H new ATOM 0 HE1 TYR A1066 7.181 -14.820 9.636 1.00 33.15 H new ATOM 0 HE2 TYR A1066 8.915 -18.642 8.875 1.00 53.21 H new ATOM 0 HH TYR A1066 9.796 -17.170 10.267 1.00 22.42 H new ATOM 212 N LEU A1067 4.188 -18.958 9.509 1.00 61.12 N ATOM 213 CA LEU A1067 4.491 -19.988 10.495 1.00 22.51 C ATOM 214 C LEU A1067 3.235 -20.768 10.873 1.00 44.23 C ATOM 215 O LEU A1067 3.273 -21.988 11.031 1.00 71.24 O ATOM 216 CB LEU A1067 5.112 -19.360 11.744 1.00 23.11 C ATOM 217 CG LEU A1067 6.314 -18.445 11.509 1.00 13.23 C ATOM 218 CD1 LEU A1067 6.328 -17.312 12.523 1.00 53.21 C ATOM 219 CD2 LEU A1067 7.610 -19.239 11.576 1.00 63.52 C ATOM 0 H LEU A1067 4.137 -18.013 9.889 1.00 61.12 H new ATOM 0 HA LEU A1067 5.206 -20.681 10.051 1.00 22.51 H new ATOM 0 HB2 LEU A1067 4.341 -18.788 12.260 1.00 23.11 H new ATOM 0 HB3 LEU A1067 5.417 -20.162 12.416 1.00 23.11 H new ATOM 0 HG LEU A1067 6.228 -18.012 10.512 1.00 13.23 H new ATOM 0 HD11 LEU A1067 7.190 -16.671 12.340 1.00 53.21 H new ATOM 0 HD12 LEU A1067 5.414 -16.726 12.427 1.00 53.21 H new ATOM 0 HD13 LEU A1067 6.390 -17.725 13.530 1.00 53.21 H new ATOM 0 HD21 LEU A1067 8.455 -18.571 11.406 1.00 63.52 H new ATOM 0 HD22 LEU A1067 7.704 -19.700 12.559 1.00 63.52 H new ATOM 0 HD23 LEU A1067 7.601 -20.015 10.811 1.00 63.52 H new ATOM 231 N TYR A1068 2.124 -20.053 11.016 1.00 31.51 N ATOM 232 CA TYR A1068 0.857 -20.678 11.377 1.00 12.41 C ATOM 233 C TYR A1068 0.334 -21.547 10.236 1.00 3.24 C ATOM 234 O TYR A1068 -0.223 -22.621 10.464 1.00 45.33 O ATOM 235 CB TYR A1068 -0.178 -19.609 11.734 1.00 21.31 C ATOM 236 CG TYR A1068 -1.376 -19.594 10.812 1.00 32.11 C ATOM 237 CD1 TYR A1068 -2.415 -20.502 10.977 1.00 54.31 C ATOM 238 CD2 TYR A1068 -1.469 -18.674 9.775 1.00 61.44 C ATOM 239 CE1 TYR A1068 -3.512 -20.492 10.137 1.00 10.11 C ATOM 240 CE2 TYR A1068 -2.562 -18.657 8.931 1.00 14.30 C ATOM 241 CZ TYR A1068 -3.581 -19.567 9.115 1.00 21.24 C ATOM 242 OH TYR A1068 -4.672 -19.554 8.276 1.00 73.05 O ATOM 0 H TYR A1068 2.075 -19.042 10.888 1.00 31.51 H new ATOM 0 HA TYR A1068 1.028 -21.314 12.245 1.00 12.41 H new ATOM 0 HB2 TYR A1068 -0.519 -19.773 12.756 1.00 21.31 H new ATOM 0 HB3 TYR A1068 0.300 -18.630 11.710 1.00 21.31 H new ATOM 0 HD1 TYR A1068 -2.364 -21.228 11.775 1.00 54.31 H new ATOM 0 HD2 TYR A1068 -0.673 -17.960 9.626 1.00 61.44 H new ATOM 0 HE1 TYR A1068 -4.311 -21.204 10.279 1.00 10.11 H new ATOM 0 HE2 TYR A1068 -2.618 -17.934 8.131 1.00 14.30 H new ATOM 0 HH TYR A1068 -4.565 -18.842 7.612 1.00 73.05 H new ATOM 252 N VAL A1069 0.518 -21.073 9.008 1.00 33.44 N ATOM 253 CA VAL A1069 0.067 -21.807 7.831 1.00 43.03 C ATOM 254 C VAL A1069 0.939 -23.031 7.580 1.00 33.11 C ATOM 255 O VAL A1069 0.461 -24.059 7.095 1.00 13.51 O ATOM 256 CB VAL A1069 0.080 -20.914 6.575 1.00 11.15 C ATOM 257 CG1 VAL A1069 1.502 -20.499 6.229 1.00 33.44 C ATOM 258 CG2 VAL A1069 -0.575 -21.634 5.406 1.00 53.52 C ATOM 0 H VAL A1069 0.976 -20.185 8.802 1.00 33.44 H new ATOM 0 HA VAL A1069 -0.956 -22.128 8.030 1.00 43.03 H new ATOM 0 HB VAL A1069 -0.494 -20.011 6.784 1.00 11.15 H new ATOM 0 HG11 VAL A1069 1.491 -19.869 5.340 1.00 33.44 H new ATOM 0 HG12 VAL A1069 1.932 -19.943 7.062 1.00 33.44 H new ATOM 0 HG13 VAL A1069 2.104 -21.387 6.037 1.00 33.44 H new ATOM 0 HG21 VAL A1069 -0.558 -20.990 4.527 1.00 53.52 H new ATOM 0 HG22 VAL A1069 -0.030 -22.553 5.193 1.00 53.52 H new ATOM 0 HG23 VAL A1069 -1.607 -21.875 5.659 1.00 53.52 H new ATOM 268 N LEU A1070 2.220 -22.918 7.913 1.00 53.21 N ATOM 269 CA LEU A1070 3.160 -24.017 7.725 1.00 52.54 C ATOM 270 C LEU A1070 2.949 -25.101 8.776 1.00 70.22 C ATOM 271 O LEU A1070 3.053 -26.292 8.484 1.00 34.02 O ATOM 272 CB LEU A1070 4.598 -23.500 7.789 1.00 70.04 C ATOM 273 CG LEU A1070 5.671 -24.430 7.220 1.00 53.45 C ATOM 274 CD1 LEU A1070 5.743 -24.298 5.706 1.00 5.54 C ATOM 275 CD2 LEU A1070 7.024 -24.129 7.848 1.00 42.03 C ATOM 0 H LEU A1070 2.632 -22.076 8.315 1.00 53.21 H new ATOM 0 HA LEU A1070 2.980 -24.452 6.742 1.00 52.54 H new ATOM 0 HB2 LEU A1070 4.646 -22.552 7.254 1.00 70.04 H new ATOM 0 HB3 LEU A1070 4.842 -23.291 8.831 1.00 70.04 H new ATOM 0 HG LEU A1070 5.400 -25.458 7.462 1.00 53.45 H new ATOM 0 HD11 LEU A1070 6.512 -24.967 5.319 1.00 5.54 H new ATOM 0 HD12 LEU A1070 4.779 -24.563 5.271 1.00 5.54 H new ATOM 0 HD13 LEU A1070 5.990 -23.270 5.442 1.00 5.54 H new ATOM 0 HD21 LEU A1070 7.776 -24.800 7.432 1.00 42.03 H new ATOM 0 HD22 LEU A1070 7.302 -23.097 7.636 1.00 42.03 H new ATOM 0 HD23 LEU A1070 6.965 -24.275 8.927 1.00 42.03 H new ATOM 287 N SER A1071 2.650 -24.679 10.001 1.00 60.41 N ATOM 288 CA SER A1071 2.425 -25.614 11.097 1.00 63.32 C ATOM 289 C SER A1071 1.085 -26.326 10.939 1.00 44.32 C ATOM 290 O SER A1071 0.898 -27.438 11.431 1.00 44.44 O ATOM 291 CB SER A1071 2.471 -24.880 12.439 1.00 54.51 C ATOM 292 OG SER A1071 2.184 -25.760 13.512 1.00 51.52 O ATOM 0 H SER A1071 2.558 -23.696 10.259 1.00 60.41 H new ATOM 0 HA SER A1071 3.218 -26.361 11.072 1.00 63.32 H new ATOM 0 HB2 SER A1071 3.457 -24.437 12.581 1.00 54.51 H new ATOM 0 HB3 SER A1071 1.752 -24.061 12.434 1.00 54.51 H new ATOM 0 HG SER A1071 2.221 -25.267 14.358 1.00 51.52 H new ATOM 298 N GLY A1072 0.155 -25.675 10.247 1.00 74.32 N ATOM 299 CA GLY A1072 -1.156 -26.259 10.035 1.00 5.33 C ATOM 300 C GLY A1072 -1.156 -27.299 8.932 1.00 13.50 C ATOM 301 O GLY A1072 -1.849 -28.313 9.026 1.00 2.41 O ATOM 0 H GLY A1072 0.286 -24.754 9.830 1.00 74.32 H new ATOM 0 HA2 GLY A1072 -1.500 -26.717 10.962 1.00 5.33 H new ATOM 0 HA3 GLY A1072 -1.866 -25.470 9.786 1.00 5.33 H new ATOM 305 N ILE A1073 -0.379 -27.046 7.884 1.00 34.45 N ATOM 306 CA ILE A1073 -0.294 -27.969 6.758 1.00 30.21 C ATOM 307 C ILE A1073 0.566 -29.180 7.104 1.00 74.32 C ATOM 308 O ILE A1073 0.339 -30.279 6.601 1.00 32.15 O ATOM 309 CB ILE A1073 0.287 -27.280 5.510 1.00 74.20 C ATOM 310 CG1 ILE A1073 1.752 -26.904 5.742 1.00 32.55 C ATOM 311 CG2 ILE A1073 -0.531 -26.048 5.156 1.00 55.44 C ATOM 312 CD1 ILE A1073 2.410 -26.264 4.541 1.00 33.41 C ATOM 0 H ILE A1073 0.200 -26.211 7.791 1.00 34.45 H new ATOM 0 HA ILE A1073 -1.310 -28.299 6.541 1.00 30.21 H new ATOM 0 HB ILE A1073 0.239 -27.977 4.674 1.00 74.20 H new ATOM 0 HG12 ILE A1073 1.813 -26.219 6.587 1.00 32.55 H new ATOM 0 HG13 ILE A1073 2.309 -27.800 6.017 1.00 32.55 H new ATOM 0 HG21 ILE A1073 -0.108 -25.572 4.272 1.00 55.44 H new ATOM 0 HG22 ILE A1073 -1.561 -26.341 4.952 1.00 55.44 H new ATOM 0 HG23 ILE A1073 -0.512 -25.346 5.990 1.00 55.44 H new ATOM 0 HD11 ILE A1073 3.446 -26.024 4.779 1.00 33.41 H new ATOM 0 HD12 ILE A1073 2.381 -26.955 3.699 1.00 33.41 H new ATOM 0 HD13 ILE A1073 1.877 -25.350 4.278 1.00 33.41 H new ATOM 324 N GLY A1074 1.555 -28.970 7.968 1.00 43.33 N ATOM 325 CA GLY A1074 2.433 -30.053 8.368 1.00 54.00 C ATOM 326 C GLY A1074 1.820 -30.931 9.441 1.00 12.41 C ATOM 327 O GLY A1074 2.041 -32.141 9.464 1.00 72.50 O ATOM 0 H GLY A1074 1.763 -28.069 8.398 1.00 43.33 H new ATOM 0 HA2 GLY A1074 2.672 -30.663 7.497 1.00 54.00 H new ATOM 0 HA3 GLY A1074 3.372 -29.639 8.735 1.00 54.00 H new ATOM 331 N GLY A1075 1.046 -30.320 10.334 1.00 71.35 N ATOM 332 CA GLY A1075 0.413 -31.069 11.402 1.00 65.04 C ATOM 333 C GLY A1075 -0.796 -31.848 10.927 1.00 73.42 C ATOM 334 O GLY A1075 -1.113 -32.908 11.468 1.00 33.15 O ATOM 0 H GLY A1075 0.847 -29.320 10.336 1.00 71.35 H new ATOM 0 HA2 GLY A1075 1.137 -31.758 11.837 1.00 65.04 H new ATOM 0 HA3 GLY A1075 0.111 -30.383 12.193 1.00 65.04 H new ATOM 338 N LEU A1076 -1.474 -31.324 9.911 1.00 4.25 N ATOM 339 CA LEU A1076 -2.657 -31.978 9.363 1.00 3.03 C ATOM 340 C LEU A1076 -2.267 -33.124 8.436 1.00 63.14 C ATOM 341 O LEU A1076 -2.940 -34.153 8.385 1.00 20.33 O ATOM 342 CB LEU A1076 -3.518 -30.965 8.606 1.00 12.34 C ATOM 343 CG LEU A1076 -3.202 -30.793 7.120 1.00 74.53 C ATOM 344 CD1 LEU A1076 -3.927 -31.845 6.294 1.00 5.40 C ATOM 345 CD2 LEU A1076 -3.576 -29.394 6.652 1.00 1.03 C ATOM 0 H LEU A1076 -1.225 -30.449 9.451 1.00 4.25 H new ATOM 0 HA LEU A1076 -3.232 -32.388 10.193 1.00 3.03 H new ATOM 0 HB2 LEU A1076 -4.562 -31.262 8.703 1.00 12.34 H new ATOM 0 HB3 LEU A1076 -3.416 -29.995 9.093 1.00 12.34 H new ATOM 0 HG LEU A1076 -2.129 -30.926 6.980 1.00 74.53 H new ATOM 0 HD11 LEU A1076 -3.690 -31.706 5.239 1.00 5.40 H new ATOM 0 HD12 LEU A1076 -3.609 -32.839 6.610 1.00 5.40 H new ATOM 0 HD13 LEU A1076 -5.002 -31.745 6.440 1.00 5.40 H new ATOM 0 HD21 LEU A1076 -3.344 -29.291 5.592 1.00 1.03 H new ATOM 0 HD22 LEU A1076 -4.643 -29.231 6.807 1.00 1.03 H new ATOM 0 HD23 LEU A1076 -3.010 -28.657 7.221 1.00 1.03 H new ATOM 357 N LEU A1077 -1.172 -32.939 7.706 1.00 34.02 N ATOM 358 CA LEU A1077 -0.688 -33.959 6.782 1.00 35.41 C ATOM 359 C LEU A1077 -0.050 -35.120 7.537 1.00 54.01 C ATOM 360 O LEU A1077 -0.131 -36.273 7.109 1.00 24.21 O ATOM 361 CB LEU A1077 0.323 -33.353 5.806 1.00 13.21 C ATOM 362 CG LEU A1077 0.474 -34.071 4.465 1.00 62.22 C ATOM 363 CD1 LEU A1077 -0.639 -33.665 3.512 1.00 33.25 C ATOM 364 CD2 LEU A1077 1.836 -33.776 3.853 1.00 42.33 C ATOM 0 H LEU A1077 -0.603 -32.093 7.736 1.00 34.02 H new ATOM 0 HA LEU A1077 -1.542 -34.340 6.221 1.00 35.41 H new ATOM 0 HB2 LEU A1077 0.036 -32.320 5.612 1.00 13.21 H new ATOM 0 HB3 LEU A1077 1.298 -33.327 6.293 1.00 13.21 H new ATOM 0 HG LEU A1077 0.400 -35.144 4.640 1.00 62.22 H new ATOM 0 HD11 LEU A1077 -0.514 -34.187 2.563 1.00 33.25 H new ATOM 0 HD12 LEU A1077 -1.604 -33.928 3.946 1.00 33.25 H new ATOM 0 HD13 LEU A1077 -0.598 -32.589 3.343 1.00 33.25 H new ATOM 0 HD21 LEU A1077 1.926 -34.295 2.899 1.00 42.33 H new ATOM 0 HD22 LEU A1077 1.938 -32.703 3.693 1.00 42.33 H new ATOM 0 HD23 LEU A1077 2.620 -34.119 4.528 1.00 42.33 H new ATOM 376 N LEU A1078 0.583 -34.810 8.663 1.00 74.02 N ATOM 377 CA LEU A1078 1.234 -35.828 9.480 1.00 15.44 C ATOM 378 C LEU A1078 0.209 -36.603 10.302 1.00 73.42 C ATOM 379 O LEU A1078 0.424 -37.767 10.645 1.00 12.45 O ATOM 380 CB LEU A1078 2.265 -35.184 10.408 1.00 52.34 C ATOM 381 CG LEU A1078 3.707 -35.166 9.898 1.00 11.23 C ATOM 382 CD1 LEU A1078 3.771 -34.579 8.497 1.00 74.10 C ATOM 383 CD2 LEU A1078 4.599 -34.381 10.849 1.00 2.42 C ATOM 0 H LEU A1078 0.659 -33.862 9.031 1.00 74.02 H new ATOM 0 HA LEU A1078 1.741 -36.525 8.812 1.00 15.44 H new ATOM 0 HB2 LEU A1078 1.957 -34.157 10.604 1.00 52.34 H new ATOM 0 HB3 LEU A1078 2.245 -35.710 11.362 1.00 52.34 H new ATOM 0 HG LEU A1078 4.070 -36.193 9.856 1.00 11.23 H new ATOM 0 HD11 LEU A1078 4.805 -34.575 8.151 1.00 74.10 H new ATOM 0 HD12 LEU A1078 3.165 -35.183 7.821 1.00 74.10 H new ATOM 0 HD13 LEU A1078 3.389 -33.558 8.512 1.00 74.10 H new ATOM 0 HD21 LEU A1078 5.621 -34.379 10.471 1.00 2.42 H new ATOM 0 HD22 LEU A1078 4.237 -33.355 10.924 1.00 2.42 H new ATOM 0 HD23 LEU A1078 4.578 -34.846 11.835 1.00 2.42 H new ATOM 395 N LEU A1079 -0.906 -35.952 10.614 1.00 23.13 N ATOM 396 CA LEU A1079 -1.967 -36.581 11.394 1.00 75.44 C ATOM 397 C LEU A1079 -2.746 -37.582 10.546 1.00 4.03 C ATOM 398 O LEU A1079 -3.152 -38.639 11.031 1.00 60.11 O ATOM 399 CB LEU A1079 -2.917 -35.518 11.950 1.00 65.54 C ATOM 400 CG LEU A1079 -4.269 -36.024 12.453 1.00 55.10 C ATOM 401 CD1 LEU A1079 -4.084 -36.957 13.637 1.00 25.32 C ATOM 402 CD2 LEU A1079 -5.170 -34.855 12.826 1.00 25.30 C ATOM 0 H LEU A1079 -1.099 -34.989 10.339 1.00 23.13 H new ATOM 0 HA LEU A1079 -1.506 -37.117 12.223 1.00 75.44 H new ATOM 0 HB2 LEU A1079 -2.416 -35.005 12.770 1.00 65.54 H new ATOM 0 HB3 LEU A1079 -3.096 -34.776 11.172 1.00 65.54 H new ATOM 0 HG LEU A1079 -4.748 -36.584 11.649 1.00 55.10 H new ATOM 0 HD11 LEU A1079 -5.058 -37.306 13.981 1.00 25.32 H new ATOM 0 HD12 LEU A1079 -3.477 -37.811 13.336 1.00 25.32 H new ATOM 0 HD13 LEU A1079 -3.584 -36.424 14.446 1.00 25.32 H new ATOM 0 HD21 LEU A1079 -6.128 -35.233 13.182 1.00 25.30 H new ATOM 0 HD22 LEU A1079 -4.697 -34.268 13.613 1.00 25.30 H new ATOM 0 HD23 LEU A1079 -5.331 -34.226 11.951 1.00 25.30 H new ATOM 414 N LEU A1080 -2.950 -37.243 9.278 1.00 45.40 N ATOM 415 CA LEU A1080 -3.678 -38.112 8.361 1.00 20.33 C ATOM 416 C LEU A1080 -2.819 -39.299 7.937 1.00 63.14 C ATOM 417 O LEU A1080 -3.322 -40.408 7.747 1.00 60.05 O ATOM 418 CB LEU A1080 -4.126 -37.326 7.128 1.00 32.05 C ATOM 419 CG LEU A1080 -5.534 -36.734 7.186 1.00 51.24 C ATOM 420 CD1 LEU A1080 -5.569 -35.527 8.112 1.00 71.14 C ATOM 421 CD2 LEU A1080 -6.009 -36.350 5.791 1.00 72.33 C ATOM 0 H LEU A1080 -2.621 -36.372 8.861 1.00 45.40 H new ATOM 0 HA LEU A1080 -4.557 -38.491 8.881 1.00 20.33 H new ATOM 0 HB2 LEU A1080 -3.418 -36.514 6.963 1.00 32.05 H new ATOM 0 HB3 LEU A1080 -4.065 -37.983 6.261 1.00 32.05 H new ATOM 0 HG LEU A1080 -6.209 -37.492 7.584 1.00 51.24 H new ATOM 0 HD11 LEU A1080 -6.579 -35.119 8.140 1.00 71.14 H new ATOM 0 HD12 LEU A1080 -5.272 -35.830 9.116 1.00 71.14 H new ATOM 0 HD13 LEU A1080 -4.881 -34.766 7.744 1.00 71.14 H new ATOM 0 HD21 LEU A1080 -7.013 -35.930 5.851 1.00 72.33 H new ATOM 0 HD22 LEU A1080 -5.331 -35.609 5.367 1.00 72.33 H new ATOM 0 HD23 LEU A1080 -6.023 -37.235 5.155 1.00 72.33 H new ATOM 433 N LEU A1081 -1.519 -39.061 7.794 1.00 12.43 N ATOM 434 CA LEU A1081 -0.588 -40.110 7.394 1.00 21.41 C ATOM 435 C LEU A1081 -0.263 -41.025 8.570 1.00 31.42 C ATOM 436 O LEU A1081 -0.053 -42.226 8.396 1.00 14.24 O ATOM 437 CB LEU A1081 0.698 -39.495 6.841 1.00 42.51 C ATOM 438 CG LEU A1081 1.895 -39.474 7.792 1.00 50.03 C ATOM 439 CD1 LEU A1081 2.598 -40.823 7.794 1.00 54.44 C ATOM 440 CD2 LEU A1081 2.865 -38.366 7.406 1.00 30.43 C ATOM 0 H LEU A1081 -1.086 -38.150 7.949 1.00 12.43 H new ATOM 0 HA LEU A1081 -1.063 -40.705 6.614 1.00 21.41 H new ATOM 0 HB2 LEU A1081 0.982 -40.044 5.943 1.00 42.51 H new ATOM 0 HB3 LEU A1081 0.485 -38.471 6.535 1.00 42.51 H new ATOM 0 HG LEU A1081 1.530 -39.275 8.800 1.00 50.03 H new ATOM 0 HD11 LEU A1081 3.447 -40.790 8.476 1.00 54.44 H new ATOM 0 HD12 LEU A1081 1.901 -41.596 8.119 1.00 54.44 H new ATOM 0 HD13 LEU A1081 2.950 -41.052 6.788 1.00 54.44 H new ATOM 0 HD21 LEU A1081 3.710 -38.367 8.094 1.00 30.43 H new ATOM 0 HD22 LEU A1081 3.224 -38.534 6.390 1.00 30.43 H new ATOM 0 HD23 LEU A1081 2.357 -37.403 7.457 1.00 30.43 H new ATOM 452 N ILE A1082 -0.223 -40.451 9.768 1.00 51.50 N ATOM 453 CA ILE A1082 0.074 -41.215 10.973 1.00 71.41 C ATOM 454 C ILE A1082 -1.089 -42.129 11.344 1.00 54.30 C ATOM 455 O ILE A1082 -0.889 -43.224 11.870 1.00 44.00 O ATOM 456 CB ILE A1082 0.386 -40.290 12.164 1.00 1.13 C ATOM 457 CG1 ILE A1082 1.835 -39.803 12.094 1.00 31.33 C ATOM 458 CG2 ILE A1082 0.127 -41.013 13.478 1.00 73.21 C ATOM 459 CD1 ILE A1082 2.085 -38.536 12.881 1.00 51.11 C ATOM 0 H ILE A1082 -0.393 -39.458 9.930 1.00 51.50 H new ATOM 0 HA ILE A1082 0.954 -41.820 10.754 1.00 71.41 H new ATOM 0 HB ILE A1082 -0.272 -39.422 12.113 1.00 1.13 H new ATOM 0 HG12 ILE A1082 2.492 -40.588 12.467 1.00 31.33 H new ATOM 0 HG13 ILE A1082 2.102 -39.632 11.051 1.00 31.33 H new ATOM 0 HG21 ILE A1082 0.352 -40.346 14.311 1.00 73.21 H new ATOM 0 HG22 ILE A1082 -0.919 -41.315 13.527 1.00 73.21 H new ATOM 0 HG23 ILE A1082 0.763 -41.896 13.539 1.00 73.21 H new ATOM 0 HD11 ILE A1082 3.132 -38.249 12.786 1.00 51.11 H new ATOM 0 HD12 ILE A1082 1.454 -37.736 12.494 1.00 51.11 H new ATOM 0 HD13 ILE A1082 1.849 -38.708 13.931 1.00 51.11 H new ATOM 471 N PHE A1083 -2.306 -41.672 11.064 1.00 75.41 N ATOM 472 CA PHE A1083 -3.502 -42.449 11.368 1.00 35.22 C ATOM 473 C PHE A1083 -3.663 -43.606 10.385 1.00 41.51 C ATOM 474 O PHE A1083 -4.066 -44.706 10.765 1.00 44.23 O ATOM 475 CB PHE A1083 -4.741 -41.554 11.327 1.00 11.22 C ATOM 476 CG PHE A1083 -5.685 -41.783 12.473 1.00 45.43 C ATOM 477 CD1 PHE A1083 -5.228 -41.751 13.781 1.00 71.35 C ATOM 478 CD2 PHE A1083 -7.028 -42.029 12.243 1.00 21.05 C ATOM 479 CE1 PHE A1083 -6.093 -41.962 14.838 1.00 1.00 C ATOM 480 CE2 PHE A1083 -7.898 -42.239 13.297 1.00 54.21 C ATOM 481 CZ PHE A1083 -7.430 -42.207 14.595 1.00 71.34 C ATOM 0 H PHE A1083 -2.489 -40.768 10.628 1.00 75.41 H new ATOM 0 HA PHE A1083 -3.393 -42.860 12.371 1.00 35.22 H new ATOM 0 HB2 PHE A1083 -4.426 -40.511 11.330 1.00 11.22 H new ATOM 0 HB3 PHE A1083 -5.272 -41.724 10.390 1.00 11.22 H new ATOM 0 HD1 PHE A1083 -4.183 -41.559 13.977 1.00 71.35 H new ATOM 0 HD2 PHE A1083 -7.400 -42.057 11.229 1.00 21.05 H new ATOM 0 HE1 PHE A1083 -5.724 -41.935 15.853 1.00 1.00 H new ATOM 0 HE2 PHE A1083 -8.944 -42.428 13.105 1.00 54.21 H new ATOM 0 HZ PHE A1083 -8.108 -42.373 15.419 1.00 71.34 H new ATOM 491 N ILE A1084 -3.347 -43.348 9.120 1.00 20.03 N ATOM 492 CA ILE A1084 -3.457 -44.366 8.084 1.00 72.13 C ATOM 493 C ILE A1084 -2.313 -45.370 8.176 1.00 10.11 C ATOM 494 O ILE A1084 -2.495 -46.561 7.918 1.00 51.25 O ATOM 495 CB ILE A1084 -3.462 -43.739 6.677 1.00 33.22 C ATOM 496 CG1 ILE A1084 -4.717 -42.887 6.480 1.00 14.41 C ATOM 497 CG2 ILE A1084 -3.379 -44.824 5.613 1.00 11.21 C ATOM 498 CD1 ILE A1084 -4.782 -42.211 5.129 1.00 15.40 C ATOM 0 H ILE A1084 -3.013 -42.443 8.789 1.00 20.03 H new ATOM 0 HA ILE A1084 -4.404 -44.881 8.247 1.00 72.13 H new ATOM 0 HB ILE A1084 -2.589 -43.094 6.579 1.00 33.22 H new ATOM 0 HG12 ILE A1084 -5.597 -43.517 6.605 1.00 14.41 H new ATOM 0 HG13 ILE A1084 -4.756 -42.127 7.260 1.00 14.41 H new ATOM 0 HG21 ILE A1084 -3.384 -44.365 4.624 1.00 11.21 H new ATOM 0 HG22 ILE A1084 -2.459 -45.393 5.745 1.00 11.21 H new ATOM 0 HG23 ILE A1084 -4.235 -45.492 5.707 1.00 11.21 H new ATOM 0 HD11 ILE A1084 -5.698 -41.624 5.059 1.00 15.40 H new ATOM 0 HD12 ILE A1084 -3.920 -41.554 5.009 1.00 15.40 H new ATOM 0 HD13 ILE A1084 -4.775 -42.967 4.343 1.00 15.40 H new ATOM 510 N VAL A1085 -1.134 -44.883 8.548 1.00 61.15 N ATOM 511 CA VAL A1085 0.041 -45.737 8.677 1.00 32.44 C ATOM 512 C VAL A1085 -0.078 -46.655 9.890 1.00 54.45 C ATOM 513 O VAL A1085 0.451 -47.767 9.894 1.00 5.13 O ATOM 514 CB VAL A1085 1.330 -44.904 8.802 1.00 3.11 C ATOM 515 CG1 VAL A1085 2.469 -45.760 9.336 1.00 41.34 C ATOM 516 CG2 VAL A1085 1.698 -44.287 7.462 1.00 72.42 C ATOM 0 H VAL A1085 -0.967 -43.901 8.766 1.00 61.15 H new ATOM 0 HA VAL A1085 0.095 -46.341 7.771 1.00 32.44 H new ATOM 0 HB VAL A1085 1.152 -44.095 9.511 1.00 3.11 H new ATOM 0 HG11 VAL A1085 3.372 -45.155 9.418 1.00 41.34 H new ATOM 0 HG12 VAL A1085 2.202 -46.148 10.319 1.00 41.34 H new ATOM 0 HG13 VAL A1085 2.650 -46.591 8.654 1.00 41.34 H new ATOM 0 HG21 VAL A1085 2.611 -43.702 7.569 1.00 72.42 H new ATOM 0 HG22 VAL A1085 1.858 -45.078 6.729 1.00 72.42 H new ATOM 0 HG23 VAL A1085 0.889 -43.638 7.126 1.00 72.42 H new ATOM 526 N LEU A1086 -0.778 -46.182 10.915 1.00 64.35 N ATOM 527 CA LEU A1086 -0.968 -46.959 12.134 1.00 63.32 C ATOM 528 C LEU A1086 -2.116 -47.951 11.975 1.00 70.23 C ATOM 529 O LEU A1086 -2.133 -49.004 12.613 1.00 13.40 O ATOM 530 CB LEU A1086 -1.242 -46.031 13.319 1.00 51.43 C ATOM 531 CG LEU A1086 -0.029 -45.294 13.889 1.00 0.12 C ATOM 532 CD1 LEU A1086 -0.445 -44.399 15.046 1.00 40.24 C ATOM 533 CD2 LEU A1086 1.035 -46.286 14.336 1.00 41.02 C ATOM 0 H LEU A1086 -1.223 -45.264 10.926 1.00 64.35 H new ATOM 0 HA LEU A1086 -0.052 -47.518 12.323 1.00 63.32 H new ATOM 0 HB2 LEU A1086 -1.980 -45.291 13.012 1.00 51.43 H new ATOM 0 HB3 LEU A1086 -1.693 -46.619 14.118 1.00 51.43 H new ATOM 0 HG LEU A1086 0.394 -44.667 13.104 1.00 0.12 H new ATOM 0 HD11 LEU A1086 0.430 -43.882 15.439 1.00 40.24 H new ATOM 0 HD12 LEU A1086 -1.172 -43.666 14.696 1.00 40.24 H new ATOM 0 HD13 LEU A1086 -0.892 -45.006 15.833 1.00 40.24 H new ATOM 0 HD21 LEU A1086 1.891 -45.745 14.739 1.00 41.02 H new ATOM 0 HD22 LEU A1086 0.623 -46.939 15.106 1.00 41.02 H new ATOM 0 HD23 LEU A1086 1.354 -46.886 13.484 1.00 41.02 H new ATOM 545 N TYR A1087 -3.070 -47.609 11.117 1.00 0.32 N ATOM 546 CA TYR A1087 -4.222 -48.469 10.873 1.00 12.45 C ATOM 547 C TYR A1087 -3.901 -49.524 9.820 1.00 54.52 C ATOM 548 O TYR A1087 -4.606 -50.525 9.691 1.00 12.41 O ATOM 549 CB TYR A1087 -5.422 -47.633 10.424 1.00 10.22 C ATOM 550 CG TYR A1087 -6.147 -48.208 9.228 1.00 62.03 C ATOM 551 CD1 TYR A1087 -5.737 -47.909 7.934 1.00 1.32 C ATOM 552 CD2 TYR A1087 -7.241 -49.049 9.391 1.00 51.13 C ATOM 553 CE1 TYR A1087 -6.396 -48.431 6.838 1.00 55.33 C ATOM 554 CE2 TYR A1087 -7.905 -49.576 8.301 1.00 51.20 C ATOM 555 CZ TYR A1087 -7.479 -49.264 7.026 1.00 71.42 C ATOM 556 OH TYR A1087 -8.139 -49.787 5.937 1.00 65.23 O ATOM 0 H TYR A1087 -3.069 -46.743 10.579 1.00 0.32 H new ATOM 0 HA TYR A1087 -4.469 -48.976 11.806 1.00 12.45 H new ATOM 0 HB2 TYR A1087 -6.123 -47.543 11.254 1.00 10.22 H new ATOM 0 HB3 TYR A1087 -5.083 -46.626 10.183 1.00 10.22 H new ATOM 0 HD1 TYR A1087 -4.889 -47.258 7.783 1.00 1.32 H new ATOM 0 HD2 TYR A1087 -7.578 -49.295 10.387 1.00 51.13 H new ATOM 0 HE1 TYR A1087 -6.065 -48.188 5.839 1.00 55.33 H new ATOM 0 HE2 TYR A1087 -8.753 -50.229 8.446 1.00 51.20 H new ATOM 0 HH TYR A1087 -8.877 -50.354 6.243 1.00 65.23 H new ATOM 566 N LYS A1088 -2.830 -49.294 9.068 1.00 4.21 N ATOM 567 CA LYS A1088 -2.411 -50.224 8.026 1.00 11.52 C ATOM 568 C LYS A1088 -1.367 -51.200 8.557 1.00 65.41 C ATOM 569 O LYS A1088 -1.243 -52.321 8.064 1.00 12.12 O ATOM 570 CB LYS A1088 -1.846 -49.458 6.828 1.00 31.14 C ATOM 571 CG LYS A1088 -0.434 -48.942 7.046 1.00 34.11 C ATOM 572 CD LYS A1088 0.103 -48.246 5.807 1.00 74.41 C ATOM 573 CE LYS A1088 1.519 -48.697 5.484 1.00 63.32 C ATOM 574 NZ LYS A1088 2.446 -48.478 6.629 1.00 42.20 N ATOM 0 H LYS A1088 -2.236 -48.470 9.161 1.00 4.21 H new ATOM 0 HA LYS A1088 -3.285 -50.792 7.707 1.00 11.52 H new ATOM 0 HB2 LYS A1088 -1.855 -50.109 5.954 1.00 31.14 H new ATOM 0 HB3 LYS A1088 -2.501 -48.616 6.604 1.00 31.14 H new ATOM 0 HG2 LYS A1088 -0.425 -48.248 7.887 1.00 34.11 H new ATOM 0 HG3 LYS A1088 0.221 -49.772 7.311 1.00 34.11 H new ATOM 0 HD2 LYS A1088 -0.549 -48.456 4.959 1.00 74.41 H new ATOM 0 HD3 LYS A1088 0.090 -47.167 5.960 1.00 74.41 H new ATOM 0 HE2 LYS A1088 1.512 -49.754 5.220 1.00 63.32 H new ATOM 0 HE3 LYS A1088 1.883 -48.153 4.613 1.00 63.32 H new ATOM 0 HZ1 LYS A1088 3.211 -47.837 6.338 1.00 42.20 H new ATOM 0 HZ2 LYS A1088 1.923 -48.056 7.423 1.00 42.20 H new ATOM 0 HZ3 LYS A1088 2.851 -49.388 6.926 1.00 42.20 H new ATOM 588 N VAL A1089 -0.617 -50.768 9.567 1.00 12.45 N ATOM 589 CA VAL A1089 0.414 -51.605 10.166 1.00 65.42 C ATOM 590 C VAL A1089 -0.177 -52.542 11.213 1.00 14.02 C ATOM 591 O VAL A1089 0.383 -53.597 11.506 1.00 52.13 O ATOM 592 CB VAL A1089 1.519 -50.754 10.821 1.00 14.53 C ATOM 593 CG1 VAL A1089 2.278 -49.962 9.766 1.00 24.10 C ATOM 594 CG2 VAL A1089 0.924 -49.827 11.869 1.00 45.42 C ATOM 0 H VAL A1089 -0.705 -49.843 9.987 1.00 12.45 H new ATOM 0 HA VAL A1089 0.849 -52.195 9.359 1.00 65.42 H new ATOM 0 HB VAL A1089 2.224 -51.422 11.317 1.00 14.53 H new ATOM 0 HG11 VAL A1089 3.054 -49.367 10.247 1.00 24.10 H new ATOM 0 HG12 VAL A1089 2.736 -50.649 9.055 1.00 24.10 H new ATOM 0 HG13 VAL A1089 1.588 -49.302 9.240 1.00 24.10 H new ATOM 0 HG21 VAL A1089 1.718 -49.233 12.322 1.00 45.42 H new ATOM 0 HG22 VAL A1089 0.198 -49.164 11.398 1.00 45.42 H new ATOM 0 HG23 VAL A1089 0.429 -50.419 12.639 1.00 45.42 H new