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+ -159:sc= -0.0251 (180deg=-0.638) USER MOD ----------------------------------------------------------------- ATOM 172 N LEU A1065 2.585 -15.045 10.505 1.00 74.42 N ATOM 173 CA LEU A1065 1.447 -15.922 10.248 1.00 23.05 C ATOM 174 C LEU A1065 1.867 -17.127 9.411 1.00 51.30 C ATOM 175 O LEU A1065 1.339 -18.226 9.579 1.00 11.25 O ATOM 176 CB LEU A1065 0.335 -15.152 9.534 1.00 23.25 C ATOM 177 CG LEU A1065 -0.823 -14.677 10.412 1.00 23.34 C ATOM 178 CD1 LEU A1065 -0.676 -13.199 10.736 1.00 63.14 C ATOM 179 CD2 LEU A1065 -2.156 -14.946 9.728 1.00 21.03 C ATOM 0 HA LEU A1065 1.073 -16.281 11.206 1.00 23.05 H new ATOM 0 HB2 LEU A1065 0.777 -14.282 9.048 1.00 23.25 H new ATOM 0 HB3 LEU A1065 -0.070 -15.786 8.745 1.00 23.25 H new ATOM 0 HG LEU A1065 -0.798 -15.236 11.347 1.00 23.34 H new ATOM 0 HD11 LEU A1065 -1.509 -12.879 11.362 1.00 63.14 H new ATOM 0 HD12 LEU A1065 0.261 -13.035 11.268 1.00 63.14 H new ATOM 0 HD13 LEU A1065 -0.674 -12.622 9.811 1.00 63.14 H new ATOM 0 HD21 LEU A1065 -2.969 -14.602 10.367 1.00 21.03 H new ATOM 0 HD22 LEU A1065 -2.191 -14.414 8.778 1.00 21.03 H new ATOM 0 HD23 LEU A1065 -2.264 -16.016 9.549 1.00 21.03 H new ATOM 191 N TYR A1066 2.820 -16.912 8.511 1.00 52.33 N ATOM 192 CA TYR A1066 3.310 -17.979 7.648 1.00 73.34 C ATOM 193 C TYR A1066 3.712 -19.201 8.466 1.00 32.04 C ATOM 194 O TYR A1066 3.644 -20.335 7.987 1.00 5.31 O ATOM 195 CB TYR A1066 4.501 -17.490 6.822 1.00 44.33 C ATOM 196 CG TYR A1066 5.728 -17.184 7.652 1.00 33.14 C ATOM 197 CD1 TYR A1066 5.830 -15.994 8.362 1.00 44.12 C ATOM 198 CD2 TYR A1066 6.783 -18.084 7.726 1.00 0.25 C ATOM 199 CE1 TYR A1066 6.949 -15.710 9.121 1.00 45.20 C ATOM 200 CE2 TYR A1066 7.905 -17.809 8.484 1.00 73.42 C ATOM 201 CZ TYR A1066 7.983 -16.621 9.179 1.00 30.35 C ATOM 202 OH TYR A1066 9.100 -16.342 9.934 1.00 35.42 O ATOM 0 H TYR A1066 3.268 -16.008 8.360 1.00 52.33 H new ATOM 0 HA TYR A1066 2.502 -18.265 6.974 1.00 73.34 H new ATOM 0 HB2 TYR A1066 4.754 -18.248 6.080 1.00 44.33 H new ATOM 0 HB3 TYR A1066 4.210 -16.593 6.275 1.00 44.33 H new ATOM 0 HD1 TYR A1066 5.021 -15.279 8.320 1.00 44.12 H new ATOM 0 HD2 TYR A1066 6.725 -19.015 7.182 1.00 0.25 H new ATOM 0 HE1 TYR A1066 7.014 -14.780 9.666 1.00 45.20 H new ATOM 0 HE2 TYR A1066 8.716 -18.521 8.532 1.00 73.42 H new ATOM 0 HH TYR A1066 9.733 -17.087 9.869 1.00 35.42 H new ATOM 212 N LEU A1067 4.129 -18.964 9.705 1.00 74.11 N ATOM 213 CA LEU A1067 4.541 -20.045 10.593 1.00 2.43 C ATOM 214 C LEU A1067 3.333 -20.829 11.095 1.00 2.23 C ATOM 215 O LEU A1067 3.373 -22.056 11.191 1.00 74.44 O ATOM 216 CB LEU A1067 5.328 -19.483 11.779 1.00 5.04 C ATOM 217 CG LEU A1067 6.489 -18.550 11.434 1.00 44.12 C ATOM 218 CD1 LEU A1067 6.639 -17.469 12.493 1.00 74.40 C ATOM 219 CD2 LEU A1067 7.783 -19.339 11.288 1.00 11.40 C ATOM 0 H LEU A1067 4.191 -18.033 10.117 1.00 74.11 H new ATOM 0 HA LEU A1067 5.180 -20.723 10.028 1.00 2.43 H new ATOM 0 HB2 LEU A1067 4.636 -18.944 12.426 1.00 5.04 H new ATOM 0 HB3 LEU A1067 5.720 -20.319 12.358 1.00 5.04 H new ATOM 0 HG LEU A1067 6.271 -18.068 10.481 1.00 44.12 H new ATOM 0 HD11 LEU A1067 7.470 -16.815 12.230 1.00 74.40 H new ATOM 0 HD12 LEU A1067 5.721 -16.884 12.549 1.00 74.40 H new ATOM 0 HD13 LEU A1067 6.834 -17.932 13.460 1.00 74.40 H new ATOM 0 HD21 LEU A1067 8.598 -18.659 11.042 1.00 11.40 H new ATOM 0 HD22 LEU A1067 8.006 -19.849 12.225 1.00 11.40 H new ATOM 0 HD23 LEU A1067 7.672 -20.075 10.492 1.00 11.40 H new ATOM 231 N TYR A1068 2.261 -20.112 11.415 1.00 32.44 N ATOM 232 CA TYR A1068 1.041 -20.741 11.907 1.00 2.34 C ATOM 233 C TYR A1068 0.382 -21.581 10.817 1.00 1.11 C ATOM 234 O TYR A1068 -0.089 -22.690 11.071 1.00 52.44 O ATOM 235 CB TYR A1068 0.062 -19.678 12.409 1.00 1.12 C ATOM 236 CG TYR A1068 -1.376 -19.955 12.034 1.00 51.33 C ATOM 237 CD1 TYR A1068 -2.104 -20.949 12.676 1.00 31.30 C ATOM 238 CD2 TYR A1068 -2.008 -19.220 11.038 1.00 60.14 C ATOM 239 CE1 TYR A1068 -3.418 -21.205 12.335 1.00 23.35 C ATOM 240 CE2 TYR A1068 -3.322 -19.469 10.691 1.00 72.14 C ATOM 241 CZ TYR A1068 -4.023 -20.463 11.342 1.00 53.40 C ATOM 242 OH TYR A1068 -5.332 -20.713 11.002 1.00 62.51 O ATOM 0 H TYR A1068 2.212 -19.096 11.343 1.00 32.44 H new ATOM 0 HA TYR A1068 1.310 -21.399 12.734 1.00 2.34 H new ATOM 0 HB2 TYR A1068 0.139 -19.609 13.494 1.00 1.12 H new ATOM 0 HB3 TYR A1068 0.354 -18.708 12.006 1.00 1.12 H new ATOM 0 HD1 TYR A1068 -1.635 -21.532 13.455 1.00 31.30 H new ATOM 0 HD2 TYR A1068 -1.463 -18.441 10.526 1.00 60.14 H new ATOM 0 HE1 TYR A1068 -3.969 -21.982 12.843 1.00 23.35 H new ATOM 0 HE2 TYR A1068 -3.798 -18.889 9.914 1.00 72.14 H new ATOM 0 HH TYR A1068 -5.606 -20.102 10.286 1.00 62.51 H new ATOM 252 N VAL A1069 0.355 -21.044 9.601 1.00 2.35 N ATOM 253 CA VAL A1069 -0.243 -21.743 8.470 1.00 60.01 C ATOM 254 C VAL A1069 0.594 -22.952 8.066 1.00 15.32 C ATOM 255 O VAL A1069 0.059 -23.971 7.625 1.00 62.35 O ATOM 256 CB VAL A1069 -0.400 -20.812 7.254 1.00 51.22 C ATOM 257 CG1 VAL A1069 0.959 -20.325 6.775 1.00 11.14 C ATOM 258 CG2 VAL A1069 -1.147 -21.520 6.133 1.00 30.44 C ATOM 0 H VAL A1069 0.740 -20.127 9.374 1.00 2.35 H new ATOM 0 HA VAL A1069 -1.229 -22.078 8.791 1.00 60.01 H new ATOM 0 HB VAL A1069 -0.985 -19.943 7.557 1.00 51.22 H new ATOM 0 HG11 VAL A1069 0.828 -19.668 5.915 1.00 11.14 H new ATOM 0 HG12 VAL A1069 1.453 -19.777 7.578 1.00 11.14 H new ATOM 0 HG13 VAL A1069 1.572 -21.180 6.489 1.00 11.14 H new ATOM 0 HG21 VAL A1069 -1.249 -20.847 5.282 1.00 30.44 H new ATOM 0 HG22 VAL A1069 -0.592 -22.407 5.830 1.00 30.44 H new ATOM 0 HG23 VAL A1069 -2.136 -21.813 6.484 1.00 30.44 H new ATOM 268 N LEU A1070 1.907 -22.833 8.222 1.00 31.20 N ATOM 269 CA LEU A1070 2.819 -23.917 7.874 1.00 61.12 C ATOM 270 C LEU A1070 2.757 -25.036 8.909 1.00 53.14 C ATOM 271 O LEU A1070 2.842 -26.216 8.569 1.00 74.34 O ATOM 272 CB LEU A1070 4.251 -23.390 7.763 1.00 44.35 C ATOM 273 CG LEU A1070 5.235 -24.275 6.997 1.00 40.10 C ATOM 274 CD1 LEU A1070 4.969 -24.200 5.502 1.00 42.25 C ATOM 275 CD2 LEU A1070 6.669 -23.869 7.307 1.00 23.01 C ATOM 0 H LEU A1070 2.364 -21.997 8.587 1.00 31.20 H new ATOM 0 HA LEU A1070 2.511 -24.321 6.910 1.00 61.12 H new ATOM 0 HB2 LEU A1070 4.221 -22.413 7.281 1.00 44.35 H new ATOM 0 HB3 LEU A1070 4.639 -23.237 8.770 1.00 44.35 H new ATOM 0 HG LEU A1070 5.093 -25.307 7.318 1.00 40.10 H new ATOM 0 HD11 LEU A1070 5.679 -24.836 4.974 1.00 42.25 H new ATOM 0 HD12 LEU A1070 3.954 -24.540 5.296 1.00 42.25 H new ATOM 0 HD13 LEU A1070 5.083 -23.170 5.163 1.00 42.25 H new ATOM 0 HD21 LEU A1070 7.356 -24.509 6.754 1.00 23.01 H new ATOM 0 HD22 LEU A1070 6.825 -22.831 7.014 1.00 23.01 H new ATOM 0 HD23 LEU A1070 6.855 -23.976 8.376 1.00 23.01 H new ATOM 287 N SER A1071 2.605 -24.656 10.174 1.00 43.30 N ATOM 288 CA SER A1071 2.531 -25.626 11.259 1.00 23.34 C ATOM 289 C SER A1071 1.197 -26.366 11.238 1.00 3.30 C ATOM 290 O SER A1071 1.102 -27.511 11.679 1.00 52.13 O ATOM 291 CB SER A1071 2.720 -24.930 12.608 1.00 22.01 C ATOM 292 OG SER A1071 2.768 -25.872 13.667 1.00 73.12 O ATOM 0 H SER A1071 2.531 -23.683 10.472 1.00 43.30 H new ATOM 0 HA SER A1071 3.331 -26.353 11.118 1.00 23.34 H new ATOM 0 HB2 SER A1071 3.641 -24.347 12.594 1.00 22.01 H new ATOM 0 HB3 SER A1071 1.902 -24.230 12.777 1.00 22.01 H new ATOM 0 HG SER A1071 2.891 -25.402 14.518 1.00 73.12 H new ATOM 298 N GLY A1072 0.168 -25.701 10.723 1.00 73.21 N ATOM 299 CA GLY A1072 -1.148 -26.310 10.653 1.00 52.21 C ATOM 300 C GLY A1072 -1.260 -27.324 9.532 1.00 42.52 C ATOM 301 O GLY A1072 -1.894 -28.367 9.692 1.00 55.13 O ATOM 0 H GLY A1072 0.222 -24.752 10.353 1.00 73.21 H new ATOM 0 HA2 GLY A1072 -1.370 -26.797 11.602 1.00 52.21 H new ATOM 0 HA3 GLY A1072 -1.898 -25.532 10.511 1.00 52.21 H new ATOM 305 N ILE A1073 -0.644 -27.017 8.396 1.00 44.14 N ATOM 306 CA ILE A1073 -0.677 -27.910 7.245 1.00 51.14 C ATOM 307 C ILE A1073 0.233 -29.115 7.456 1.00 45.40 C ATOM 308 O ILE A1073 -0.034 -30.205 6.951 1.00 50.21 O ATOM 309 CB ILE A1073 -0.255 -27.182 5.955 1.00 45.14 C ATOM 310 CG1 ILE A1073 1.219 -26.777 6.031 1.00 62.23 C ATOM 311 CG2 ILE A1073 -1.134 -25.961 5.724 1.00 22.51 C ATOM 312 CD1 ILE A1073 1.730 -26.116 4.770 1.00 52.13 C ATOM 0 H ILE A1073 -0.116 -26.157 8.248 1.00 44.14 H new ATOM 0 HA ILE A1073 -1.707 -28.250 7.140 1.00 51.14 H new ATOM 0 HB ILE A1073 -0.383 -27.862 5.113 1.00 45.14 H new ATOM 0 HG12 ILE A1073 1.357 -26.096 6.870 1.00 62.23 H new ATOM 0 HG13 ILE A1073 1.821 -27.662 6.237 1.00 62.23 H new ATOM 0 HG21 ILE A1073 -0.824 -25.457 4.809 1.00 22.51 H new ATOM 0 HG22 ILE A1073 -2.174 -26.274 5.631 1.00 22.51 H new ATOM 0 HG23 ILE A1073 -1.035 -25.277 6.567 1.00 22.51 H new ATOM 0 HD11 ILE A1073 2.781 -25.856 4.896 1.00 52.13 H new ATOM 0 HD12 ILE A1073 1.624 -26.803 3.930 1.00 52.13 H new ATOM 0 HD13 ILE A1073 1.154 -25.212 4.574 1.00 52.13 H new ATOM 324 N GLY A1074 1.311 -28.910 8.208 1.00 32.34 N ATOM 325 CA GLY A1074 2.244 -29.989 8.475 1.00 23.25 C ATOM 326 C GLY A1074 1.713 -30.977 9.495 1.00 71.30 C ATOM 327 O GLY A1074 1.985 -32.174 9.411 1.00 73.23 O ATOM 0 H GLY A1074 1.554 -28.017 8.636 1.00 32.34 H new ATOM 0 HA2 GLY A1074 2.463 -30.514 7.545 1.00 23.25 H new ATOM 0 HA3 GLY A1074 3.184 -29.571 8.834 1.00 23.25 H new ATOM 331 N GLY A1075 0.952 -30.475 10.463 1.00 33.11 N ATOM 332 CA GLY A1075 0.395 -31.335 11.490 1.00 12.24 C ATOM 333 C GLY A1075 -0.780 -32.151 10.989 1.00 63.40 C ATOM 334 O GLY A1075 -1.001 -33.276 11.439 1.00 14.23 O ATOM 0 H GLY A1075 0.712 -29.488 10.554 1.00 33.11 H new ATOM 0 HA2 GLY A1075 1.171 -32.008 11.856 1.00 12.24 H new ATOM 0 HA3 GLY A1075 0.076 -30.726 12.336 1.00 12.24 H new ATOM 338 N LEU A1076 -1.536 -31.584 10.055 1.00 35.21 N ATOM 339 CA LEU A1076 -2.697 -32.267 9.492 1.00 23.23 C ATOM 340 C LEU A1076 -2.266 -33.387 8.550 1.00 63.32 C ATOM 341 O LEU A1076 -2.877 -34.455 8.519 1.00 32.50 O ATOM 342 CB LEU A1076 -3.586 -31.272 8.745 1.00 44.34 C ATOM 343 CG LEU A1076 -4.797 -30.745 9.514 1.00 13.45 C ATOM 344 CD1 LEU A1076 -4.363 -30.116 10.829 1.00 15.42 C ATOM 345 CD2 LEU A1076 -5.571 -29.742 8.672 1.00 73.55 C ATOM 0 H LEU A1076 -1.367 -30.654 9.672 1.00 35.21 H new ATOM 0 HA LEU A1076 -3.263 -32.705 10.314 1.00 23.23 H new ATOM 0 HB2 LEU A1076 -2.973 -30.422 8.445 1.00 44.34 H new ATOM 0 HB3 LEU A1076 -3.940 -31.748 7.831 1.00 44.34 H new ATOM 0 HG LEU A1076 -5.454 -31.586 9.736 1.00 13.45 H new ATOM 0 HD11 LEU A1076 -5.239 -29.747 11.362 1.00 15.42 H new ATOM 0 HD12 LEU A1076 -3.855 -30.863 11.439 1.00 15.42 H new ATOM 0 HD13 LEU A1076 -3.684 -29.287 10.629 1.00 15.42 H new ATOM 0 HD21 LEU A1076 -6.429 -29.378 9.237 1.00 73.55 H new ATOM 0 HD22 LEU A1076 -4.923 -28.904 8.417 1.00 73.55 H new ATOM 0 HD23 LEU A1076 -5.916 -30.224 7.758 1.00 73.55 H new ATOM 357 N LEU A1077 -1.208 -33.136 7.786 1.00 61.41 N ATOM 358 CA LEU A1077 -0.693 -34.125 6.845 1.00 53.55 C ATOM 359 C LEU A1077 -0.059 -35.300 7.581 1.00 51.21 C ATOM 360 O LEU A1077 -0.195 -36.452 7.169 1.00 74.54 O ATOM 361 CB LEU A1077 0.332 -33.481 5.908 1.00 3.45 C ATOM 362 CG LEU A1077 -0.234 -32.778 4.675 1.00 51.42 C ATOM 363 CD1 LEU A1077 0.869 -32.052 3.921 1.00 31.20 C ATOM 364 CD2 LEU A1077 -0.936 -33.777 3.766 1.00 2.14 C ATOM 0 H LEU A1077 -0.691 -32.257 7.800 1.00 61.41 H new ATOM 0 HA LEU A1077 -1.530 -34.500 6.256 1.00 53.55 H new ATOM 0 HB2 LEU A1077 0.912 -32.757 6.480 1.00 3.45 H new ATOM 0 HB3 LEU A1077 1.025 -34.253 5.575 1.00 3.45 H new ATOM 0 HG LEU A1077 -0.966 -32.041 5.005 1.00 51.42 H new ATOM 0 HD11 LEU A1077 0.447 -31.557 3.046 1.00 31.20 H new ATOM 0 HD12 LEU A1077 1.327 -31.308 4.573 1.00 31.20 H new ATOM 0 HD13 LEU A1077 1.625 -32.770 3.603 1.00 31.20 H new ATOM 0 HD21 LEU A1077 -1.333 -33.258 2.893 1.00 2.14 H new ATOM 0 HD22 LEU A1077 -0.225 -34.538 3.444 1.00 2.14 H new ATOM 0 HD23 LEU A1077 -1.754 -34.251 4.309 1.00 2.14 H new ATOM 376 N LEU A1078 0.633 -35.001 8.675 1.00 23.32 N ATOM 377 CA LEU A1078 1.287 -36.034 9.472 1.00 1.10 C ATOM 378 C LEU A1078 0.264 -36.835 10.271 1.00 62.10 C ATOM 379 O LEU A1078 0.496 -37.996 10.610 1.00 12.35 O ATOM 380 CB LEU A1078 2.310 -35.403 10.419 1.00 12.21 C ATOM 381 CG LEU A1078 3.767 -35.450 9.960 1.00 61.20 C ATOM 382 CD1 LEU A1078 3.909 -34.847 8.570 1.00 50.42 C ATOM 383 CD2 LEU A1078 4.663 -34.723 10.952 1.00 64.25 C ATOM 0 H LEU A1078 0.756 -34.053 9.030 1.00 23.32 H new ATOM 0 HA LEU A1078 1.801 -36.713 8.791 1.00 1.10 H new ATOM 0 HB2 LEU A1078 2.034 -34.361 10.578 1.00 12.21 H new ATOM 0 HB3 LEU A1078 2.238 -35.903 11.385 1.00 12.21 H new ATOM 0 HG LEU A1078 4.080 -36.493 9.915 1.00 61.20 H new ATOM 0 HD11 LEU A1078 4.953 -34.889 8.260 1.00 50.42 H new ATOM 0 HD12 LEU A1078 3.298 -35.410 7.865 1.00 50.42 H new ATOM 0 HD13 LEU A1078 3.578 -33.809 8.588 1.00 50.42 H new ATOM 0 HD21 LEU A1078 5.697 -34.767 10.609 1.00 64.25 H new ATOM 0 HD22 LEU A1078 4.350 -33.682 11.029 1.00 64.25 H new ATOM 0 HD23 LEU A1078 4.585 -35.199 11.929 1.00 64.25 H new ATOM 395 N LEU A1079 -0.870 -36.209 10.567 1.00 40.10 N ATOM 396 CA LEU A1079 -1.930 -36.863 11.324 1.00 35.21 C ATOM 397 C LEU A1079 -2.672 -37.877 10.459 1.00 64.33 C ATOM 398 O LEU A1079 -3.042 -38.955 10.925 1.00 75.34 O ATOM 399 CB LEU A1079 -2.913 -35.824 11.867 1.00 40.14 C ATOM 400 CG LEU A1079 -4.268 -36.360 12.332 1.00 1.33 C ATOM 401 CD1 LEU A1079 -4.088 -37.339 13.482 1.00 32.11 C ATOM 402 CD2 LEU A1079 -5.181 -35.214 12.744 1.00 52.04 C ATOM 0 H LEU A1079 -1.078 -35.249 10.294 1.00 40.10 H new ATOM 0 HA LEU A1079 -1.471 -37.392 12.159 1.00 35.21 H new ATOM 0 HB2 LEU A1079 -2.441 -35.310 12.705 1.00 40.14 H new ATOM 0 HB3 LEU A1079 -3.087 -35.078 11.092 1.00 40.14 H new ATOM 0 HG LEU A1079 -4.733 -36.889 11.500 1.00 1.33 H new ATOM 0 HD11 LEU A1079 -5.062 -37.710 13.800 1.00 32.11 H new ATOM 0 HD12 LEU A1079 -3.470 -38.175 13.155 1.00 32.11 H new ATOM 0 HD13 LEU A1079 -3.602 -36.834 14.317 1.00 32.11 H new ATOM 0 HD21 LEU A1079 -6.141 -35.613 13.072 1.00 52.04 H new ATOM 0 HD22 LEU A1079 -4.721 -34.658 13.561 1.00 52.04 H new ATOM 0 HD23 LEU A1079 -5.336 -34.549 11.894 1.00 52.04 H new ATOM 414 N LEU A1080 -2.884 -37.525 9.195 1.00 23.42 N ATOM 415 CA LEU A1080 -3.579 -38.405 8.262 1.00 62.31 C ATOM 416 C LEU A1080 -2.691 -39.576 7.853 1.00 45.25 C ATOM 417 O LEU A1080 -3.166 -40.700 7.684 1.00 64.20 O ATOM 418 CB LEU A1080 -4.015 -37.624 7.021 1.00 42.51 C ATOM 419 CG LEU A1080 -4.635 -38.447 5.892 1.00 14.12 C ATOM 420 CD1 LEU A1080 -5.990 -38.995 6.314 1.00 51.42 C ATOM 421 CD2 LEU A1080 -4.767 -37.608 4.629 1.00 1.54 C ATOM 0 H LEU A1080 -2.585 -36.637 8.793 1.00 23.42 H new ATOM 0 HA LEU A1080 -4.462 -38.800 8.764 1.00 62.31 H new ATOM 0 HB2 LEU A1080 -4.735 -36.866 7.328 1.00 42.51 H new ATOM 0 HB3 LEU A1080 -3.147 -37.097 6.625 1.00 42.51 H new ATOM 0 HG LEU A1080 -3.976 -39.288 5.677 1.00 14.12 H new ATOM 0 HD11 LEU A1080 -6.417 -39.578 5.498 1.00 51.42 H new ATOM 0 HD12 LEU A1080 -5.868 -39.632 7.190 1.00 51.42 H new ATOM 0 HD13 LEU A1080 -6.657 -38.168 6.557 1.00 51.42 H new ATOM 0 HD21 LEU A1080 -5.210 -38.211 3.836 1.00 1.54 H new ATOM 0 HD22 LEU A1080 -5.404 -36.747 4.829 1.00 1.54 H new ATOM 0 HD23 LEU A1080 -3.781 -37.265 4.316 1.00 1.54 H new ATOM 433 N LEU A1081 -1.399 -39.306 7.697 1.00 51.13 N ATOM 434 CA LEU A1081 -0.443 -40.337 7.310 1.00 53.32 C ATOM 435 C LEU A1081 -0.119 -41.249 8.490 1.00 60.42 C ATOM 436 O LEU A1081 0.116 -42.445 8.316 1.00 73.45 O ATOM 437 CB LEU A1081 0.841 -39.698 6.778 1.00 53.44 C ATOM 438 CG LEU A1081 2.034 -39.691 7.733 1.00 12.05 C ATOM 439 CD1 LEU A1081 2.755 -41.029 7.695 1.00 44.10 C ATOM 440 CD2 LEU A1081 2.989 -38.558 7.385 1.00 2.54 C ATOM 0 H LEU A1081 -0.990 -38.382 7.833 1.00 51.13 H new ATOM 0 HA LEU A1081 -0.895 -40.939 6.522 1.00 53.32 H new ATOM 0 HB2 LEU A1081 1.133 -40.222 5.868 1.00 53.44 H new ATOM 0 HB3 LEU A1081 0.621 -38.668 6.497 1.00 53.44 H new ATOM 0 HG LEU A1081 1.664 -39.529 8.745 1.00 12.05 H new ATOM 0 HD11 LEU A1081 3.602 -41.006 8.381 1.00 44.10 H new ATOM 0 HD12 LEU A1081 2.068 -41.821 7.993 1.00 44.10 H new ATOM 0 HD13 LEU A1081 3.113 -41.221 6.683 1.00 44.10 H new ATOM 0 HD21 LEU A1081 3.833 -38.568 8.075 1.00 2.54 H new ATOM 0 HD22 LEU A1081 3.353 -38.689 6.366 1.00 2.54 H new ATOM 0 HD23 LEU A1081 2.467 -37.605 7.464 1.00 2.54 H new ATOM 452 N ILE A1082 -0.109 -40.676 9.688 1.00 20.42 N ATOM 453 CA ILE A1082 0.183 -41.438 10.896 1.00 22.21 C ATOM 454 C ILE A1082 -0.943 -42.416 11.214 1.00 24.24 C ATOM 455 O ILE A1082 -0.698 -43.527 11.686 1.00 75.45 O ATOM 456 CB ILE A1082 0.401 -40.511 12.107 1.00 12.04 C ATOM 457 CG1 ILE A1082 1.848 -40.015 12.143 1.00 14.34 C ATOM 458 CG2 ILE A1082 0.051 -41.237 13.398 1.00 4.02 C ATOM 459 CD1 ILE A1082 2.027 -38.737 12.931 1.00 44.34 C ATOM 0 H ILE A1082 -0.300 -39.687 9.849 1.00 20.42 H new ATOM 0 HA ILE A1082 1.101 -41.994 10.705 1.00 22.21 H new ATOM 0 HB ILE A1082 -0.256 -39.647 12.009 1.00 12.04 H new ATOM 0 HG12 ILE A1082 2.479 -40.791 12.576 1.00 14.34 H new ATOM 0 HG13 ILE A1082 2.195 -39.855 11.122 1.00 14.34 H new ATOM 0 HG21 ILE A1082 0.210 -40.570 14.245 1.00 4.02 H new ATOM 0 HG22 ILE A1082 -0.994 -41.546 13.370 1.00 4.02 H new ATOM 0 HG23 ILE A1082 0.686 -42.116 13.505 1.00 4.02 H new ATOM 0 HD11 ILE A1082 3.077 -38.443 12.915 1.00 44.34 H new ATOM 0 HD12 ILE A1082 1.422 -37.947 12.486 1.00 44.34 H new ATOM 0 HD13 ILE A1082 1.711 -38.898 13.962 1.00 44.34 H new ATOM 471 N PHE A1083 -2.175 -41.996 10.952 1.00 34.53 N ATOM 472 CA PHE A1083 -3.340 -42.836 11.209 1.00 3.55 C ATOM 473 C PHE A1083 -3.426 -43.973 10.195 1.00 4.22 C ATOM 474 O PHE A1083 -3.813 -45.092 10.533 1.00 34.13 O ATOM 475 CB PHE A1083 -4.619 -41.999 11.163 1.00 60.41 C ATOM 476 CG PHE A1083 -5.041 -41.473 12.505 1.00 44.12 C ATOM 477 CD1 PHE A1083 -4.119 -40.879 13.352 1.00 24.22 C ATOM 478 CD2 PHE A1083 -6.359 -41.572 12.920 1.00 52.01 C ATOM 479 CE1 PHE A1083 -4.503 -40.395 14.588 1.00 73.44 C ATOM 480 CE2 PHE A1083 -6.750 -41.089 14.155 1.00 0.31 C ATOM 481 CZ PHE A1083 -5.821 -40.498 14.989 1.00 32.33 C ATOM 0 H PHE A1083 -2.394 -41.079 10.562 1.00 34.53 H new ATOM 0 HA PHE A1083 -3.232 -43.268 12.204 1.00 3.55 H new ATOM 0 HB2 PHE A1083 -4.470 -41.160 10.483 1.00 60.41 H new ATOM 0 HB3 PHE A1083 -5.425 -42.605 10.749 1.00 60.41 H new ATOM 0 HD1 PHE A1083 -3.088 -40.793 13.042 1.00 24.22 H new ATOM 0 HD2 PHE A1083 -7.090 -42.032 12.271 1.00 52.01 H new ATOM 0 HE1 PHE A1083 -3.774 -39.937 15.240 1.00 73.44 H new ATOM 0 HE2 PHE A1083 -7.780 -41.174 14.467 1.00 0.31 H new ATOM 0 HZ PHE A1083 -6.124 -40.117 15.953 1.00 32.33 H new ATOM 491 N ILE A1084 -3.061 -43.678 8.952 1.00 51.31 N ATOM 492 CA ILE A1084 -3.096 -44.675 7.889 1.00 55.31 C ATOM 493 C ILE A1084 -1.947 -45.667 8.028 1.00 32.51 C ATOM 494 O ILE A1084 -2.112 -46.862 7.783 1.00 73.11 O ATOM 495 CB ILE A1084 -3.026 -44.017 6.498 1.00 55.42 C ATOM 496 CG1 ILE A1084 -4.180 -43.027 6.319 1.00 35.32 C ATOM 497 CG2 ILE A1084 -3.058 -45.078 5.409 1.00 61.44 C ATOM 498 CD1 ILE A1084 -5.461 -43.673 5.840 1.00 2.10 C ATOM 0 H ILE A1084 -2.738 -42.757 8.656 1.00 51.31 H new ATOM 0 HA ILE A1084 -4.044 -45.205 7.984 1.00 55.31 H new ATOM 0 HB ILE A1084 -2.087 -43.470 6.418 1.00 55.42 H new ATOM 0 HG12 ILE A1084 -4.368 -42.525 7.268 1.00 35.32 H new ATOM 0 HG13 ILE A1084 -3.881 -42.258 5.606 1.00 35.32 H new ATOM 0 HG21 ILE A1084 -3.008 -44.598 4.432 1.00 61.44 H new ATOM 0 HG22 ILE A1084 -2.206 -45.748 5.528 1.00 61.44 H new ATOM 0 HG23 ILE A1084 -3.983 -45.650 5.485 1.00 61.44 H new ATOM 0 HD11 ILE A1084 -6.235 -42.913 5.735 1.00 2.10 H new ATOM 0 HD12 ILE A1084 -5.289 -44.151 4.875 1.00 2.10 H new ATOM 0 HD13 ILE A1084 -5.783 -44.422 6.563 1.00 2.10 H new ATOM 510 N VAL A1085 -0.783 -45.164 8.426 1.00 23.51 N ATOM 511 CA VAL A1085 0.394 -46.007 8.601 1.00 42.12 C ATOM 512 C VAL A1085 0.220 -46.955 9.781 1.00 32.12 C ATOM 513 O VAL A1085 0.744 -48.070 9.779 1.00 50.15 O ATOM 514 CB VAL A1085 1.663 -45.160 8.818 1.00 32.54 C ATOM 515 CG1 VAL A1085 2.805 -46.031 9.320 1.00 2.01 C ATOM 516 CG2 VAL A1085 2.051 -44.445 7.534 1.00 45.24 C ATOM 0 H VAL A1085 -0.630 -44.177 8.633 1.00 23.51 H new ATOM 0 HA VAL A1085 0.507 -46.589 7.686 1.00 42.12 H new ATOM 0 HB VAL A1085 1.452 -44.406 9.576 1.00 32.54 H new ATOM 0 HG11 VAL A1085 3.693 -45.417 9.468 1.00 2.01 H new ATOM 0 HG12 VAL A1085 2.522 -46.493 10.266 1.00 2.01 H new ATOM 0 HG13 VAL A1085 3.019 -46.808 8.586 1.00 2.01 H new ATOM 0 HG21 VAL A1085 2.949 -43.851 7.705 1.00 45.24 H new ATOM 0 HG22 VAL A1085 2.245 -45.180 6.753 1.00 45.24 H new ATOM 0 HG23 VAL A1085 1.237 -43.790 7.222 1.00 45.24 H new ATOM 526 N LEU A1086 -0.519 -46.506 10.790 1.00 73.21 N ATOM 527 CA LEU A1086 -0.764 -47.316 11.978 1.00 12.31 C ATOM 528 C LEU A1086 -1.783 -48.413 11.690 1.00 23.25 C ATOM 529 O LEU A1086 -1.581 -49.572 12.052 1.00 22.40 O ATOM 530 CB LEU A1086 -1.259 -46.434 13.127 1.00 45.11 C ATOM 531 CG LEU A1086 -0.188 -45.629 13.865 1.00 22.52 C ATOM 532 CD1 LEU A1086 -0.825 -44.720 14.904 1.00 25.21 C ATOM 533 CD2 LEU A1086 0.824 -46.562 14.517 1.00 41.25 C ATOM 0 H LEU A1086 -0.959 -45.586 10.809 1.00 73.21 H new ATOM 0 HA LEU A1086 0.176 -47.786 12.266 1.00 12.31 H new ATOM 0 HB2 LEU A1086 -2.000 -45.739 12.732 1.00 45.11 H new ATOM 0 HB3 LEU A1086 -1.771 -47.068 13.851 1.00 45.11 H new ATOM 0 HG LEU A1086 0.336 -45.006 13.140 1.00 22.52 H new ATOM 0 HD11 LEU A1086 -0.048 -44.155 15.419 1.00 25.21 H new ATOM 0 HD12 LEU A1086 -1.510 -44.029 14.412 1.00 25.21 H new ATOM 0 HD13 LEU A1086 -1.375 -45.323 15.627 1.00 25.21 H new ATOM 0 HD21 LEU A1086 1.579 -45.973 15.038 1.00 41.25 H new ATOM 0 HD22 LEU A1086 0.314 -47.211 15.230 1.00 41.25 H new ATOM 0 HD23 LEU A1086 1.304 -47.171 13.751 1.00 41.25 H new ATOM 545 N TYR A1087 -2.877 -48.041 11.035 1.00 51.33 N ATOM 546 CA TYR A1087 -3.928 -48.993 10.698 1.00 53.11 C ATOM 547 C TYR A1087 -3.473 -49.934 9.586 1.00 13.11 C ATOM 548 O TYR A1087 -4.091 -50.972 9.343 1.00 54.13 O ATOM 549 CB TYR A1087 -5.197 -48.254 10.269 1.00 22.34 C ATOM 550 CG TYR A1087 -5.653 -48.597 8.868 1.00 2.23 C ATOM 551 CD1 TYR A1087 -5.127 -47.939 7.764 1.00 44.23 C ATOM 552 CD2 TYR A1087 -6.612 -49.579 8.650 1.00 64.22 C ATOM 553 CE1 TYR A1087 -5.541 -48.248 6.483 1.00 10.44 C ATOM 554 CE2 TYR A1087 -7.031 -49.896 7.373 1.00 74.11 C ATOM 555 CZ TYR A1087 -6.493 -49.228 6.292 1.00 2.05 C ATOM 556 OH TYR A1087 -6.909 -49.540 5.019 1.00 52.21 O ATOM 0 H TYR A1087 -3.059 -47.086 10.727 1.00 51.33 H new ATOM 0 HA TYR A1087 -4.145 -49.586 11.586 1.00 53.11 H new ATOM 0 HB2 TYR A1087 -5.998 -48.488 10.970 1.00 22.34 H new ATOM 0 HB3 TYR A1087 -5.021 -47.180 10.332 1.00 22.34 H new ATOM 0 HD1 TYR A1087 -4.381 -47.172 7.910 1.00 44.23 H new ATOM 0 HD2 TYR A1087 -7.037 -50.103 9.494 1.00 64.22 H new ATOM 0 HE1 TYR A1087 -5.122 -47.725 5.636 1.00 10.44 H new ATOM 0 HE2 TYR A1087 -7.776 -50.663 7.221 1.00 74.11 H new ATOM 0 HH TYR A1087 -7.582 -50.251 5.060 1.00 52.21 H new ATOM 566 N LYS A1088 -2.389 -49.565 8.914 1.00 22.40 N ATOM 567 CA LYS A1088 -1.848 -50.375 7.829 1.00 32.13 C ATOM 568 C LYS A1088 -0.833 -51.385 8.356 1.00 14.44 C ATOM 569 O LYS A1088 -0.639 -52.450 7.771 1.00 72.04 O ATOM 570 CB LYS A1088 -1.191 -49.481 6.776 1.00 63.24 C ATOM 571 CG LYS A1088 -2.162 -48.961 5.728 1.00 4.23 C ATOM 572 CD LYS A1088 -1.463 -48.072 4.713 1.00 4.31 C ATOM 573 CE LYS A1088 -2.411 -47.640 3.605 1.00 12.33 C ATOM 574 NZ LYS A1088 -1.857 -46.507 2.812 1.00 35.42 N ATOM 0 H LYS A1088 -1.867 -48.709 9.102 1.00 22.40 H new ATOM 0 HA LYS A1088 -2.674 -50.920 7.371 1.00 32.13 H new ATOM 0 HB2 LYS A1088 -0.719 -48.634 7.274 1.00 63.24 H new ATOM 0 HB3 LYS A1088 -0.399 -50.041 6.279 1.00 63.24 H new ATOM 0 HG2 LYS A1088 -2.630 -49.801 5.216 1.00 4.23 H new ATOM 0 HG3 LYS A1088 -2.960 -48.401 6.216 1.00 4.23 H new ATOM 0 HD2 LYS A1088 -1.062 -47.191 5.214 1.00 4.31 H new ATOM 0 HD3 LYS A1088 -0.617 -48.606 4.282 1.00 4.31 H new ATOM 0 HE2 LYS A1088 -2.606 -48.485 2.944 1.00 12.33 H new ATOM 0 HE3 LYS A1088 -3.367 -47.347 4.039 1.00 12.33 H new ATOM 0 HZ1 LYS A1088 -2.631 -46.014 2.324 1.00 35.42 H new ATOM 0 HZ2 LYS A1088 -1.370 -45.843 3.448 1.00 35.42 H new ATOM 0 HZ3 LYS A1088 -1.182 -46.872 2.110 1.00 35.42 H new ATOM 588 N VAL A1089 -0.191 -51.044 9.469 1.00 25.23 N ATOM 589 CA VAL A1089 0.801 -51.922 10.078 1.00 24.54 C ATOM 590 C VAL A1089 0.160 -52.847 11.106 1.00 33.33 C ATOM 591 O VAL A1089 0.611 -53.974 11.310 1.00 11.41 O ATOM 592 CB VAL A1089 1.923 -51.116 10.759 1.00 53.33 C ATOM 593 CG1 VAL A1089 2.644 -50.241 9.745 1.00 71.43 C ATOM 594 CG2 VAL A1089 1.359 -50.275 11.894 1.00 3.54 C ATOM 0 H VAL A1089 -0.340 -50.166 9.967 1.00 25.23 H new ATOM 0 HA VAL A1089 1.230 -52.519 9.273 1.00 24.54 H new ATOM 0 HB VAL A1089 2.646 -51.816 11.178 1.00 53.33 H new ATOM 0 HG11 VAL A1089 3.433 -49.679 10.245 1.00 71.43 H new ATOM 0 HG12 VAL A1089 3.081 -50.869 8.969 1.00 71.43 H new ATOM 0 HG13 VAL A1089 1.935 -49.547 9.294 1.00 71.43 H new ATOM 0 HG21 VAL A1089 2.165 -49.712 12.365 1.00 3.54 H new ATOM 0 HG22 VAL A1089 0.615 -49.583 11.499 1.00 3.54 H new ATOM 0 HG23 VAL A1089 0.892 -50.927 12.633 1.00 3.54 H new