USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 345 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 : A 39 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot -75:sc= 0.116 USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.147! USER MOD Single : A 66 THR OG1 : rot 99:sc= 1.03 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= -0.0458 X(o=-0.046,f=0) USER MOD ----------------------------------------------------------------- ATOM 228 N ALA A 28 -5.017 -8.745 -2.715 1.00 0.00 N ATOM 229 CA ALA A 28 -4.295 -7.492 -2.480 1.00 0.00 C ATOM 230 C ALA A 28 -4.768 -6.375 -3.418 1.00 0.00 C ATOM 231 O ALA A 28 -4.894 -5.222 -2.999 1.00 0.00 O ATOM 232 CB ALA A 28 -2.795 -7.715 -2.631 1.00 0.00 C ATOM 0 HA ALA A 28 -4.509 -7.172 -1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.268 -6.777 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.463 -8.460 -1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.579 -8.068 -3.640 1.00 0.00 H new ATOM 238 N LEU A 29 -5.042 -6.726 -4.678 1.00 0.00 N ATOM 239 CA LEU A 29 -5.516 -5.753 -5.671 1.00 0.00 C ATOM 240 C LEU A 29 -6.640 -4.884 -5.100 1.00 0.00 C ATOM 241 O LEU A 29 -6.655 -3.668 -5.301 1.00 0.00 O ATOM 242 CB LEU A 29 -5.999 -6.477 -6.931 1.00 0.00 C ATOM 243 CG LEU A 29 -6.579 -5.571 -8.021 1.00 0.00 C ATOM 244 CD1 LEU A 29 -5.547 -5.311 -9.105 1.00 0.00 C ATOM 245 CD2 LEU A 29 -7.831 -6.193 -8.619 1.00 0.00 C ATOM 0 H LEU A 29 -4.944 -7.676 -5.036 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.682 -5.101 -5.931 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.164 -7.036 -7.352 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.758 -7.205 -6.644 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.849 -4.618 -7.567 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.978 -4.665 -9.870 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.675 -4.824 -8.668 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.246 -6.257 -9.555 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.230 -5.536 -9.392 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.583 -7.160 -9.057 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.578 -6.330 -7.837 1.00 0.00 H new ATOM 257 N ALA A 30 -7.564 -5.517 -4.372 1.00 0.00 N ATOM 258 CA ALA A 30 -8.679 -4.805 -3.753 1.00 0.00 C ATOM 259 C ALA A 30 -8.166 -3.768 -2.754 1.00 0.00 C ATOM 260 O ALA A 30 -8.677 -2.647 -2.692 1.00 0.00 O ATOM 261 CB ALA A 30 -9.625 -5.789 -3.077 1.00 0.00 C ATOM 0 H ALA A 30 -7.560 -6.522 -4.198 1.00 0.00 H new ATOM 0 HA ALA A 30 -9.231 -4.279 -4.532 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -10.451 -5.244 -2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -10.016 -6.486 -3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -9.086 -6.342 -2.308 1.00 0.00 H new ATOM 267 N LEU A 31 -7.130 -4.137 -1.997 1.00 0.00 N ATOM 268 CA LEU A 31 -6.523 -3.231 -1.023 1.00 0.00 C ATOM 269 C LEU A 31 -5.850 -2.068 -1.748 1.00 0.00 C ATOM 270 O LEU A 31 -6.022 -0.904 -1.378 1.00 0.00 O ATOM 271 CB LEU A 31 -5.499 -3.981 -0.159 1.00 0.00 C ATOM 272 CG LEU A 31 -6.053 -4.609 1.124 1.00 0.00 C ATOM 273 CD1 LEU A 31 -6.573 -3.535 2.063 1.00 0.00 C ATOM 274 CD2 LEU A 31 -7.150 -5.610 0.802 1.00 0.00 C ATOM 0 H LEU A 31 -6.695 -5.058 -2.041 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.304 -2.840 -0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.048 -4.768 -0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.701 -3.289 0.111 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.241 -5.139 1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.962 -4.001 2.968 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.761 -2.856 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.369 -2.976 1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.529 -6.044 1.727 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.962 -5.105 0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.747 -6.400 0.169 1.00 0.00 H new ATOM 286 N VAL A 32 -5.103 -2.397 -2.802 1.00 0.00 N ATOM 287 CA VAL A 32 -4.418 -1.389 -3.610 1.00 0.00 C ATOM 288 C VAL A 32 -5.431 -0.407 -4.199 1.00 0.00 C ATOM 289 O VAL A 32 -5.298 0.809 -4.040 1.00 0.00 O ATOM 290 CB VAL A 32 -3.603 -2.038 -4.754 1.00 0.00 C ATOM 291 CG1 VAL A 32 -2.823 -0.984 -5.525 1.00 0.00 C ATOM 292 CG2 VAL A 32 -2.660 -3.100 -4.209 1.00 0.00 C ATOM 0 H VAL A 32 -4.957 -3.356 -3.116 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.727 -0.856 -2.956 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.304 -2.517 -5.437 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.257 -1.462 -6.324 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.516 -0.260 -5.954 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.136 -0.473 -4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.097 -3.543 -5.031 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.969 -2.644 -3.500 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.237 -3.875 -3.705 1.00 0.00 H new ATOM 302 N VAL A 33 -6.455 -0.949 -4.865 1.00 0.00 N ATOM 303 CA VAL A 33 -7.510 -0.132 -5.465 1.00 0.00 C ATOM 304 C VAL A 33 -8.205 0.717 -4.400 1.00 0.00 C ATOM 305 O VAL A 33 -8.327 1.936 -4.553 1.00 0.00 O ATOM 306 CB VAL A 33 -8.558 -1.002 -6.196 1.00 0.00 C ATOM 307 CG1 VAL A 33 -9.715 -0.151 -6.701 1.00 0.00 C ATOM 308 CG2 VAL A 33 -7.918 -1.759 -7.350 1.00 0.00 C ATOM 0 H VAL A 33 -6.574 -1.953 -5.002 1.00 0.00 H new ATOM 0 HA VAL A 33 -7.035 0.522 -6.197 1.00 0.00 H new ATOM 0 HB VAL A 33 -8.950 -1.725 -5.481 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -10.438 -0.787 -7.212 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -10.198 0.344 -5.858 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -9.338 0.600 -7.395 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.673 -2.365 -7.851 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.493 -1.049 -8.060 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -7.129 -2.406 -6.967 1.00 0.00 H new ATOM 318 N LEU A 34 -8.641 0.070 -3.312 1.00 0.00 N ATOM 319 CA LEU A 34 -9.303 0.779 -2.218 1.00 0.00 C ATOM 320 C LEU A 34 -8.408 1.905 -1.710 1.00 0.00 C ATOM 321 O LEU A 34 -8.860 3.038 -1.544 1.00 0.00 O ATOM 322 CB LEU A 34 -9.652 -0.180 -1.076 1.00 0.00 C ATOM 323 CG LEU A 34 -11.013 0.064 -0.422 1.00 0.00 C ATOM 324 CD1 LEU A 34 -11.648 -1.251 -0.004 1.00 0.00 C ATOM 325 CD2 LEU A 34 -10.872 0.990 0.775 1.00 0.00 C ATOM 0 H LEU A 34 -8.547 -0.936 -3.169 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.232 1.206 -2.596 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.627 -1.201 -1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.879 -0.107 -0.311 1.00 0.00 H new ATOM 0 HG LEU A 34 -11.663 0.543 -1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.615 -1.057 0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.786 -1.883 -0.881 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -10.999 -1.758 0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -11.851 1.152 1.227 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.204 0.538 1.508 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.460 1.945 0.449 1.00 0.00 H new ATOM 337 N ALA A 35 -7.126 1.595 -1.493 1.00 0.00 N ATOM 338 CA ALA A 35 -6.164 2.593 -1.037 1.00 0.00 C ATOM 339 C ALA A 35 -6.129 3.778 -2.003 1.00 0.00 C ATOM 340 O ALA A 35 -6.197 4.934 -1.583 1.00 0.00 O ATOM 341 CB ALA A 35 -4.781 1.970 -0.896 1.00 0.00 C ATOM 0 H ALA A 35 -6.735 0.662 -1.626 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.476 2.958 -0.059 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.074 2.727 -0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.820 1.157 -0.171 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.458 1.580 -1.861 1.00 0.00 H new ATOM 347 N ILE A 36 -6.051 3.481 -3.304 1.00 0.00 N ATOM 348 CA ILE A 36 -6.037 4.523 -4.334 1.00 0.00 C ATOM 349 C ILE A 36 -7.315 5.364 -4.266 1.00 0.00 C ATOM 350 O ILE A 36 -7.257 6.596 -4.229 1.00 0.00 O ATOM 351 CB ILE A 36 -5.895 3.922 -5.752 1.00 0.00 C ATOM 352 CG1 ILE A 36 -4.576 3.156 -5.883 1.00 0.00 C ATOM 353 CG2 ILE A 36 -5.975 5.014 -6.809 1.00 0.00 C ATOM 354 CD1 ILE A 36 -4.589 2.107 -6.973 1.00 0.00 C ATOM 0 H ILE A 36 -5.997 2.530 -3.668 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.172 5.156 -4.139 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.719 3.226 -5.909 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.772 3.865 -6.082 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.349 2.676 -4.931 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.873 4.570 -7.799 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -6.937 5.521 -6.736 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.172 5.734 -6.650 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.622 1.606 -7.007 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.370 1.376 -6.765 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.785 2.583 -7.934 1.00 0.00 H new ATOM 366 N VAL A 37 -8.467 4.685 -4.231 1.00 0.00 N ATOM 367 CA VAL A 37 -9.763 5.365 -4.148 1.00 0.00 C ATOM 368 C VAL A 37 -9.813 6.268 -2.914 1.00 0.00 C ATOM 369 O VAL A 37 -10.088 7.465 -3.019 1.00 0.00 O ATOM 370 CB VAL A 37 -10.931 4.353 -4.097 1.00 0.00 C ATOM 371 CG1 VAL A 37 -12.252 5.059 -3.827 1.00 0.00 C ATOM 372 CG2 VAL A 37 -11.009 3.560 -5.392 1.00 0.00 C ATOM 0 H VAL A 37 -8.528 3.667 -4.259 1.00 0.00 H new ATOM 0 HA VAL A 37 -9.873 5.971 -5.047 1.00 0.00 H new ATOM 0 HB VAL A 37 -10.741 3.661 -3.277 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -13.057 4.325 -3.796 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -12.198 5.579 -2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -12.448 5.780 -4.621 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -11.837 2.853 -5.337 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -11.169 4.242 -6.227 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -10.077 3.015 -5.542 1.00 0.00 H new ATOM 382 N VAL A 38 -9.516 5.686 -1.750 1.00 0.00 N ATOM 383 CA VAL A 38 -9.497 6.435 -0.494 1.00 0.00 C ATOM 384 C VAL A 38 -8.539 7.618 -0.607 1.00 0.00 C ATOM 385 O VAL A 38 -8.884 8.743 -0.251 1.00 0.00 O ATOM 386 CB VAL A 38 -9.080 5.536 0.693 1.00 0.00 C ATOM 387 CG1 VAL A 38 -8.751 6.367 1.926 1.00 0.00 C ATOM 388 CG2 VAL A 38 -10.177 4.532 1.011 1.00 0.00 C ATOM 0 H VAL A 38 -9.285 4.697 -1.652 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.507 6.799 -0.305 1.00 0.00 H new ATOM 0 HB VAL A 38 -8.180 4.994 0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.461 5.706 2.743 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.929 7.045 1.699 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -9.627 6.945 2.220 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -9.867 3.907 1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -11.092 5.063 1.274 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -10.360 3.904 0.139 1.00 0.00 H new ATOM 398 N GLN A 39 -7.341 7.350 -1.133 1.00 0.00 N ATOM 399 CA GLN A 39 -6.327 8.385 -1.330 1.00 0.00 C ATOM 400 C GLN A 39 -6.899 9.540 -2.154 1.00 0.00 C ATOM 401 O GLN A 39 -6.905 10.688 -1.702 1.00 0.00 O ATOM 402 CB GLN A 39 -5.102 7.780 -2.028 1.00 0.00 C ATOM 403 CG GLN A 39 -4.025 8.791 -2.397 1.00 0.00 C ATOM 404 CD GLN A 39 -2.844 8.146 -3.098 1.00 0.00 C ATOM 405 OE1 GLN A 39 -2.393 7.067 -2.715 1.00 0.00 O ATOM 406 NE2 GLN A 39 -2.332 8.797 -4.132 1.00 0.00 N ATOM 0 H GLN A 39 -7.050 6.419 -1.431 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.023 8.777 -0.359 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.665 7.023 -1.377 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.430 7.270 -2.934 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.455 9.556 -3.044 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.678 9.294 -1.495 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.732 9.690 -4.421 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.538 8.406 -4.639 1.00 0.00 H new ATOM 415 N MET A 40 -7.394 9.222 -3.354 1.00 0.00 N ATOM 416 CA MET A 40 -7.990 10.227 -4.239 1.00 0.00 C ATOM 417 C MET A 40 -9.057 11.035 -3.501 1.00 0.00 C ATOM 418 O MET A 40 -9.102 12.261 -3.598 1.00 0.00 O ATOM 419 CB MET A 40 -8.599 9.553 -5.476 1.00 0.00 C ATOM 420 CG MET A 40 -7.923 9.942 -6.781 1.00 0.00 C ATOM 421 SD MET A 40 -8.671 9.141 -8.214 1.00 0.00 S ATOM 422 CE MET A 40 -7.403 9.401 -9.451 1.00 0.00 C ATOM 0 H MET A 40 -7.394 8.276 -3.735 1.00 0.00 H new ATOM 0 HA MET A 40 -7.203 10.909 -4.560 1.00 0.00 H new ATOM 0 HB2 MET A 40 -8.540 8.471 -5.355 1.00 0.00 H new ATOM 0 HB3 MET A 40 -9.657 9.810 -5.535 1.00 0.00 H new ATOM 0 HG2 MET A 40 -7.976 11.024 -6.905 1.00 0.00 H new ATOM 0 HG3 MET A 40 -6.867 9.678 -6.732 1.00 0.00 H new ATOM 0 HE1 MET A 40 -7.721 8.960 -10.396 1.00 0.00 H new ATOM 0 HE2 MET A 40 -7.240 10.470 -9.586 1.00 0.00 H new ATOM 0 HE3 MET A 40 -6.475 8.931 -9.125 1.00 0.00 H new ATOM 432 N ALA A 41 -9.907 10.336 -2.747 1.00 0.00 N ATOM 433 CA ALA A 41 -10.964 10.986 -1.974 1.00 0.00 C ATOM 434 C ALA A 41 -10.365 11.924 -0.923 1.00 0.00 C ATOM 435 O ALA A 41 -10.778 13.079 -0.802 1.00 0.00 O ATOM 436 CB ALA A 41 -11.855 9.940 -1.317 1.00 0.00 C ATOM 0 H ALA A 41 -9.883 9.320 -2.656 1.00 0.00 H new ATOM 0 HA ALA A 41 -11.573 11.583 -2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.638 10.437 -0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.309 9.314 -2.085 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.256 9.319 -0.650 1.00 0.00 H new ATOM 442 N VAL A 42 -9.374 11.422 -0.178 1.00 0.00 N ATOM 443 CA VAL A 42 -8.698 12.212 0.852 1.00 0.00 C ATOM 444 C VAL A 42 -8.085 13.475 0.249 1.00 0.00 C ATOM 445 O VAL A 42 -8.307 14.583 0.745 1.00 0.00 O ATOM 446 CB VAL A 42 -7.591 11.396 1.559 1.00 0.00 C ATOM 447 CG1 VAL A 42 -6.858 12.250 2.584 1.00 0.00 C ATOM 448 CG2 VAL A 42 -8.173 10.156 2.221 1.00 0.00 C ATOM 0 H VAL A 42 -9.023 10.469 -0.271 1.00 0.00 H new ATOM 0 HA VAL A 42 -9.451 12.489 1.589 1.00 0.00 H new ATOM 0 HB VAL A 42 -6.874 11.078 0.802 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -6.084 11.654 3.068 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -6.399 13.104 2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -7.565 12.605 3.334 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -7.376 9.598 2.712 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.916 10.453 2.961 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -8.644 9.527 1.465 1.00 0.00 H new ATOM 458 N THR A 43 -7.322 13.306 -0.833 1.00 0.00 N ATOM 459 CA THR A 43 -6.690 14.440 -1.509 1.00 0.00 C ATOM 460 C THR A 43 -7.751 15.399 -2.043 1.00 0.00 C ATOM 461 O THR A 43 -7.685 16.602 -1.800 1.00 0.00 O ATOM 462 CB THR A 43 -5.789 13.966 -2.656 1.00 0.00 C ATOM 463 OG1 THR A 43 -6.490 13.096 -3.524 1.00 0.00 O ATOM 464 CG2 THR A 43 -4.554 13.232 -2.185 1.00 0.00 C ATOM 0 H THR A 43 -7.128 12.399 -1.258 1.00 0.00 H new ATOM 0 HA THR A 43 -6.071 14.963 -0.780 1.00 0.00 H new ATOM 0 HB THR A 43 -5.483 14.877 -3.170 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.594 12.221 -3.096 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.962 12.925 -3.047 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.959 13.890 -1.552 1.00 0.00 H new ATOM 0 HG23 THR A 43 -4.849 12.351 -1.616 1.00 0.00 H new ATOM 472 N MET A 44 -8.733 14.851 -2.761 1.00 0.00 N ATOM 473 CA MET A 44 -9.819 15.652 -3.329 1.00 0.00 C ATOM 474 C MET A 44 -10.488 16.536 -2.270 1.00 0.00 C ATOM 475 O MET A 44 -10.795 17.698 -2.535 1.00 0.00 O ATOM 476 CB MET A 44 -10.861 14.740 -3.985 1.00 0.00 C ATOM 477 CG MET A 44 -10.517 14.358 -5.417 1.00 0.00 C ATOM 478 SD MET A 44 -11.981 14.114 -6.440 1.00 0.00 S ATOM 479 CE MET A 44 -12.374 15.806 -6.874 1.00 0.00 C ATOM 0 H MET A 44 -8.799 13.853 -2.963 1.00 0.00 H new ATOM 0 HA MET A 44 -9.385 16.308 -4.083 1.00 0.00 H new ATOM 0 HB2 MET A 44 -10.964 13.833 -3.390 1.00 0.00 H new ATOM 0 HB3 MET A 44 -11.829 15.241 -3.973 1.00 0.00 H new ATOM 0 HG2 MET A 44 -9.896 15.138 -5.858 1.00 0.00 H new ATOM 0 HG3 MET A 44 -9.925 13.443 -5.413 1.00 0.00 H new ATOM 0 HE1 MET A 44 -13.260 15.822 -7.508 1.00 0.00 H new ATOM 0 HE2 MET A 44 -12.566 16.379 -5.967 1.00 0.00 H new ATOM 0 HE3 MET A 44 -11.535 16.248 -7.411 1.00 0.00 H new ATOM 489 N VAL A 45 -10.717 15.986 -1.074 1.00 0.00 N ATOM 490 CA VAL A 45 -11.350 16.750 0.004 1.00 0.00 C ATOM 491 C VAL A 45 -10.350 17.675 0.704 1.00 0.00 C ATOM 492 O VAL A 45 -10.681 18.817 1.031 1.00 0.00 O ATOM 493 CB VAL A 45 -12.034 15.835 1.053 1.00 0.00 C ATOM 494 CG1 VAL A 45 -13.123 14.998 0.402 1.00 0.00 C ATOM 495 CG2 VAL A 45 -11.023 14.940 1.754 1.00 0.00 C ATOM 0 H VAL A 45 -10.477 15.025 -0.830 1.00 0.00 H new ATOM 0 HA VAL A 45 -12.120 17.357 -0.472 1.00 0.00 H new ATOM 0 HB VAL A 45 -12.489 16.478 1.807 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -13.592 14.362 1.153 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -13.874 15.655 -0.037 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -12.686 14.375 -0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -11.536 14.312 2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -10.524 14.309 1.018 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -10.283 15.557 2.264 1.00 0.00 H new ATOM 505 N LEU A 46 -9.124 17.191 0.924 1.00 0.00 N ATOM 506 CA LEU A 46 -8.086 17.993 1.577 1.00 0.00 C ATOM 507 C LEU A 46 -7.396 18.915 0.562 1.00 0.00 C ATOM 508 O LEU A 46 -6.200 18.781 0.286 1.00 0.00 O ATOM 509 CB LEU A 46 -7.060 17.078 2.264 1.00 0.00 C ATOM 510 CG LEU A 46 -6.659 17.493 3.684 1.00 0.00 C ATOM 511 CD1 LEU A 46 -5.967 18.848 3.672 1.00 0.00 C ATOM 512 CD2 LEU A 46 -7.874 17.526 4.598 1.00 0.00 C ATOM 0 H LEU A 46 -8.827 16.251 0.661 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.557 18.617 2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.466 16.067 2.300 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.162 17.039 1.647 1.00 0.00 H new ATOM 0 HG LEU A 46 -5.959 16.752 4.069 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.690 19.124 4.689 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -5.070 18.793 3.054 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.644 19.599 3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.567 17.823 5.601 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.599 18.243 4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.328 16.536 4.636 1.00 0.00 H new ATOM 698 N SER A 58 2.302 15.747 -2.704 1.00 0.00 N ATOM 699 CA SER A 58 1.933 14.769 -3.729 1.00 0.00 C ATOM 700 C SER A 58 3.097 13.814 -4.005 1.00 0.00 C ATOM 701 O SER A 58 3.151 12.721 -3.442 1.00 0.00 O ATOM 702 CB SER A 58 1.489 15.474 -5.021 1.00 0.00 C ATOM 703 OG SER A 58 2.584 16.108 -5.669 1.00 0.00 O ATOM 0 HA SER A 58 1.092 14.185 -3.356 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.036 14.748 -5.696 1.00 0.00 H new ATOM 0 HB3 SER A 58 0.724 16.214 -4.789 1.00 0.00 H new ATOM 0 HG SER A 58 2.271 16.546 -6.488 1.00 0.00 H new ATOM 709 N ILE A 59 4.033 14.235 -4.855 1.00 0.00 N ATOM 710 CA ILE A 59 5.204 13.416 -5.186 1.00 0.00 C ATOM 711 C ILE A 59 5.906 12.926 -3.915 1.00 0.00 C ATOM 712 O ILE A 59 6.280 11.754 -3.811 1.00 0.00 O ATOM 713 CB ILE A 59 6.217 14.197 -6.056 1.00 0.00 C ATOM 714 CG1 ILE A 59 5.561 14.662 -7.359 1.00 0.00 C ATOM 715 CG2 ILE A 59 7.439 13.341 -6.358 1.00 0.00 C ATOM 716 CD1 ILE A 59 6.198 15.902 -7.945 1.00 0.00 C ATOM 0 H ILE A 59 4.005 15.138 -5.328 1.00 0.00 H new ATOM 0 HA ILE A 59 4.841 12.559 -5.754 1.00 0.00 H new ATOM 0 HB ILE A 59 6.540 15.075 -5.496 1.00 0.00 H new ATOM 0 HG12 ILE A 59 5.613 13.856 -8.091 1.00 0.00 H new ATOM 0 HG13 ILE A 59 4.505 14.858 -7.175 1.00 0.00 H new ATOM 0 HG21 ILE A 59 8.139 13.909 -6.971 1.00 0.00 H new ATOM 0 HG22 ILE A 59 7.923 13.056 -5.424 1.00 0.00 H new ATOM 0 HG23 ILE A 59 7.131 12.444 -6.896 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.683 16.175 -8.866 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.122 16.722 -7.231 1.00 0.00 H new ATOM 0 HD13 ILE A 59 7.248 15.704 -8.161 1.00 0.00 H new ATOM 728 N PHE A 60 6.063 13.835 -2.946 1.00 0.00 N ATOM 729 CA PHE A 60 6.704 13.509 -1.670 1.00 0.00 C ATOM 730 C PHE A 60 6.091 12.257 -1.042 1.00 0.00 C ATOM 731 O PHE A 60 6.799 11.468 -0.412 1.00 0.00 O ATOM 732 CB PHE A 60 6.597 14.692 -0.700 1.00 0.00 C ATOM 733 CG PHE A 60 7.382 14.499 0.568 1.00 0.00 C ATOM 734 CD1 PHE A 60 8.742 14.766 0.604 1.00 0.00 C ATOM 735 CD2 PHE A 60 6.761 14.048 1.721 1.00 0.00 C ATOM 736 CE1 PHE A 60 9.467 14.587 1.766 1.00 0.00 C ATOM 737 CE2 PHE A 60 7.481 13.867 2.886 1.00 0.00 C ATOM 738 CZ PHE A 60 8.835 14.136 2.909 1.00 0.00 C ATOM 0 H PHE A 60 5.754 14.804 -3.023 1.00 0.00 H new ATOM 0 HA PHE A 60 7.756 13.306 -1.869 1.00 0.00 H new ATOM 0 HB2 PHE A 60 6.946 15.595 -1.201 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.549 14.852 -0.448 1.00 0.00 H new ATOM 0 HD1 PHE A 60 9.240 15.118 -0.287 1.00 0.00 H new ATOM 0 HD2 PHE A 60 5.702 13.835 1.709 1.00 0.00 H new ATOM 0 HE1 PHE A 60 10.526 14.799 1.781 1.00 0.00 H new ATOM 0 HE2 PHE A 60 6.985 13.515 3.778 1.00 0.00 H new ATOM 0 HZ PHE A 60 9.399 13.994 3.819 1.00 0.00 H new ATOM 748 N PHE A 61 4.778 12.069 -1.230 1.00 0.00 N ATOM 749 CA PHE A 61 4.080 10.899 -0.696 1.00 0.00 C ATOM 750 C PHE A 61 4.884 9.625 -0.965 1.00 0.00 C ATOM 751 O PHE A 61 4.996 8.760 -0.092 1.00 0.00 O ATOM 752 CB PHE A 61 2.683 10.783 -1.319 1.00 0.00 C ATOM 753 CG PHE A 61 1.702 10.007 -0.484 1.00 0.00 C ATOM 754 CD1 PHE A 61 1.898 8.658 -0.230 1.00 0.00 C ATOM 755 CD2 PHE A 61 0.582 10.627 0.045 1.00 0.00 C ATOM 756 CE1 PHE A 61 0.995 7.945 0.534 1.00 0.00 C ATOM 757 CE2 PHE A 61 -0.325 9.919 0.809 1.00 0.00 C ATOM 758 CZ PHE A 61 -0.118 8.576 1.055 1.00 0.00 C ATOM 0 H PHE A 61 4.181 12.714 -1.748 1.00 0.00 H new ATOM 0 HA PHE A 61 3.976 11.023 0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 61 2.288 11.785 -1.488 1.00 0.00 H new ATOM 0 HB3 PHE A 61 2.770 10.306 -2.295 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.767 8.159 -0.634 1.00 0.00 H new ATOM 0 HD2 PHE A 61 0.416 11.678 -0.142 1.00 0.00 H new ATOM 0 HE1 PHE A 61 1.159 6.895 0.724 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -1.195 10.415 1.213 1.00 0.00 H new ATOM 0 HZ PHE A 61 -0.825 8.020 1.653 1.00 0.00 H new ATOM 768 N GLY A 62 5.458 9.533 -2.174 1.00 0.00 N ATOM 769 CA GLY A 62 6.268 8.378 -2.544 1.00 0.00 C ATOM 770 C GLY A 62 7.203 7.942 -1.433 1.00 0.00 C ATOM 771 O GLY A 62 7.323 6.750 -1.154 1.00 0.00 O ATOM 0 H GLY A 62 5.374 10.242 -2.902 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.612 7.549 -2.808 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.852 8.618 -3.432 1.00 0.00 H new ATOM 775 N LEU A 63 7.850 8.909 -0.781 1.00 0.00 N ATOM 776 CA LEU A 63 8.760 8.611 0.325 1.00 0.00 C ATOM 777 C LEU A 63 8.074 7.703 1.346 1.00 0.00 C ATOM 778 O LEU A 63 8.624 6.669 1.742 1.00 0.00 O ATOM 779 CB LEU A 63 9.229 9.907 0.995 1.00 0.00 C ATOM 780 CG LEU A 63 10.529 9.792 1.796 1.00 0.00 C ATOM 781 CD1 LEU A 63 11.460 10.948 1.472 1.00 0.00 C ATOM 782 CD2 LEU A 63 10.235 9.752 3.287 1.00 0.00 C ATOM 0 H LEU A 63 7.761 9.902 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 63 9.632 8.092 -0.073 1.00 0.00 H new ATOM 0 HB2 LEU A 63 9.361 10.668 0.226 1.00 0.00 H new ATOM 0 HB3 LEU A 63 8.441 10.259 1.660 1.00 0.00 H new ATOM 0 HG LEU A 63 11.023 8.862 1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 63 12.378 10.849 2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 63 11.698 10.936 0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 63 10.972 11.890 1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 63 11.171 9.670 3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 63 9.719 10.666 3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 63 9.605 8.891 3.511 1.00 0.00 H new ATOM 794 N LEU A 64 6.853 8.076 1.740 1.00 0.00 N ATOM 795 CA LEU A 64 6.069 7.287 2.691 1.00 0.00 C ATOM 796 C LEU A 64 5.759 5.901 2.121 1.00 0.00 C ATOM 797 O LEU A 64 5.609 4.932 2.871 1.00 0.00 O ATOM 798 CB LEU A 64 4.767 8.014 3.042 1.00 0.00 C ATOM 799 CG LEU A 64 3.869 7.289 4.049 1.00 0.00 C ATOM 800 CD1 LEU A 64 3.953 7.947 5.416 1.00 0.00 C ATOM 801 CD2 LEU A 64 2.431 7.262 3.557 1.00 0.00 C ATOM 0 H LEU A 64 6.386 8.922 1.413 1.00 0.00 H new ATOM 0 HA LEU A 64 6.660 7.163 3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 64 5.015 8.997 3.442 1.00 0.00 H new ATOM 0 HB3 LEU A 64 4.201 8.176 2.125 1.00 0.00 H new ATOM 0 HG LEU A 64 4.221 6.262 4.143 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.307 7.416 6.116 1.00 0.00 H new ATOM 0 HD12 LEU A 64 4.982 7.912 5.774 1.00 0.00 H new ATOM 0 HD13 LEU A 64 3.630 8.985 5.341 1.00 0.00 H new ATOM 0 HD21 LEU A 64 1.807 6.743 4.285 1.00 0.00 H new ATOM 0 HD22 LEU A 64 2.070 8.283 3.432 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.383 6.741 2.601 1.00 0.00 H new ATOM 813 N ILE A 65 5.684 5.809 0.791 1.00 0.00 N ATOM 814 CA ILE A 65 5.412 4.539 0.130 1.00 0.00 C ATOM 815 C ILE A 65 6.544 3.540 0.382 1.00 0.00 C ATOM 816 O ILE A 65 6.321 2.336 0.343 1.00 0.00 O ATOM 817 CB ILE A 65 5.199 4.711 -1.393 1.00 0.00 C ATOM 818 CG1 ILE A 65 4.057 5.694 -1.666 1.00 0.00 C ATOM 819 CG2 ILE A 65 4.907 3.365 -2.047 1.00 0.00 C ATOM 820 CD1 ILE A 65 3.809 5.944 -3.138 1.00 0.00 C ATOM 0 H ILE A 65 5.808 6.598 0.156 1.00 0.00 H new ATOM 0 HA ILE A 65 4.488 4.152 0.559 1.00 0.00 H new ATOM 0 HB ILE A 65 6.115 5.114 -1.825 1.00 0.00 H new ATOM 0 HG12 ILE A 65 3.143 5.311 -1.213 1.00 0.00 H new ATOM 0 HG13 ILE A 65 4.281 6.643 -1.178 1.00 0.00 H new ATOM 0 HG21 ILE A 65 4.760 3.505 -3.118 1.00 0.00 H new ATOM 0 HG22 ILE A 65 5.747 2.690 -1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.005 2.936 -1.610 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.987 6.650 -3.254 1.00 0.00 H new ATOM 0 HD12 ILE A 65 4.709 6.357 -3.593 1.00 0.00 H new ATOM 0 HD13 ILE A 65 3.553 5.005 -3.628 1.00 0.00 H new ATOM 832 N THR A 66 7.756 4.037 0.661 1.00 0.00 N ATOM 833 CA THR A 66 8.889 3.148 0.935 1.00 0.00 C ATOM 834 C THR A 66 8.597 2.277 2.162 1.00 0.00 C ATOM 835 O THR A 66 8.502 1.051 2.048 1.00 0.00 O ATOM 836 CB THR A 66 10.193 3.938 1.133 1.00 0.00 C ATOM 837 OG1 THR A 66 10.120 5.214 0.523 1.00 0.00 O ATOM 838 CG2 THR A 66 11.405 3.239 0.558 1.00 0.00 C ATOM 0 H THR A 66 7.974 5.033 0.702 1.00 0.00 H new ATOM 0 HA THR A 66 9.024 2.503 0.067 1.00 0.00 H new ATOM 0 HB THR A 66 10.306 4.024 2.214 1.00 0.00 H new ATOM 0 HG1 THR A 66 9.908 5.889 1.201 1.00 0.00 H new ATOM 0 HG21 THR A 66 12.292 3.848 0.731 1.00 0.00 H new ATOM 0 HG22 THR A 66 11.530 2.270 1.042 1.00 0.00 H new ATOM 0 HG23 THR A 66 11.267 3.094 -0.514 1.00 0.00 H new ATOM 846 N PRO A 67 8.420 2.894 3.355 1.00 0.00 N ATOM 847 CA PRO A 67 8.108 2.149 4.581 1.00 0.00 C ATOM 848 C PRO A 67 6.739 1.471 4.499 1.00 0.00 C ATOM 849 O PRO A 67 6.590 0.308 4.886 1.00 0.00 O ATOM 850 CB PRO A 67 8.121 3.223 5.675 1.00 0.00 C ATOM 851 CG PRO A 67 7.867 4.505 4.960 1.00 0.00 C ATOM 852 CD PRO A 67 8.482 4.349 3.598 1.00 0.00 C ATOM 0 HA PRO A 67 8.818 1.343 4.766 1.00 0.00 H new ATOM 0 HB2 PRO A 67 7.354 3.031 6.426 1.00 0.00 H new ATOM 0 HB3 PRO A 67 9.078 3.244 6.196 1.00 0.00 H new ATOM 0 HG2 PRO A 67 6.798 4.705 4.885 1.00 0.00 H new ATOM 0 HG3 PRO A 67 8.311 5.345 5.495 1.00 0.00 H new ATOM 0 HD2 PRO A 67 7.929 4.906 2.842 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.508 4.716 3.577 1.00 0.00 H new ATOM 860 N TRP A 68 5.745 2.199 3.971 1.00 0.00 N ATOM 861 CA TRP A 68 4.393 1.661 3.819 1.00 0.00 C ATOM 862 C TRP A 68 4.415 0.403 2.953 1.00 0.00 C ATOM 863 O TRP A 68 3.821 -0.610 3.314 1.00 0.00 O ATOM 864 CB TRP A 68 3.458 2.714 3.210 1.00 0.00 C ATOM 865 CG TRP A 68 2.061 2.216 2.951 1.00 0.00 C ATOM 866 CD1 TRP A 68 1.408 1.209 3.606 1.00 0.00 C ATOM 867 CD2 TRP A 68 1.149 2.706 1.960 1.00 0.00 C ATOM 868 NE1 TRP A 68 0.146 1.043 3.081 1.00 0.00 N ATOM 869 CE2 TRP A 68 -0.036 1.951 2.071 1.00 0.00 C ATOM 870 CE3 TRP A 68 1.218 3.712 0.991 1.00 0.00 C ATOM 871 CZ2 TRP A 68 -1.136 2.170 1.249 1.00 0.00 C ATOM 872 CZ3 TRP A 68 0.125 3.928 0.176 1.00 0.00 C ATOM 873 CH2 TRP A 68 -1.040 3.161 0.310 1.00 0.00 C ATOM 0 H TRP A 68 5.855 3.159 3.644 1.00 0.00 H new ATOM 0 HA TRP A 68 4.015 1.396 4.807 1.00 0.00 H new ATOM 0 HB2 TRP A 68 3.408 3.572 3.880 1.00 0.00 H new ATOM 0 HB3 TRP A 68 3.887 3.067 2.272 1.00 0.00 H new ATOM 0 HD1 TRP A 68 1.822 0.628 4.417 1.00 0.00 H new ATOM 0 HE1 TRP A 68 -0.541 0.357 3.393 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.111 4.310 0.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -2.034 1.579 1.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 0.168 4.701 -0.577 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.879 3.356 -0.341 1.00 0.00 H new ATOM 884 N ALA A 69 5.119 0.469 1.821 1.00 0.00 N ATOM 885 CA ALA A 69 5.232 -0.676 0.920 1.00 0.00 C ATOM 886 C ALA A 69 5.931 -1.833 1.620 1.00 0.00 C ATOM 887 O ALA A 69 5.433 -2.955 1.614 1.00 0.00 O ATOM 888 CB ALA A 69 5.975 -0.290 -0.352 1.00 0.00 C ATOM 0 H ALA A 69 5.618 1.302 1.508 1.00 0.00 H new ATOM 0 HA ALA A 69 4.228 -0.996 0.642 1.00 0.00 H new ATOM 0 HB1 ALA A 69 6.048 -1.157 -1.008 1.00 0.00 H new ATOM 0 HB2 ALA A 69 5.434 0.507 -0.862 1.00 0.00 H new ATOM 0 HB3 ALA A 69 6.976 0.057 -0.097 1.00 0.00 H new ATOM 894 N VAL A 70 7.079 -1.551 2.243 1.00 0.00 N ATOM 895 CA VAL A 70 7.830 -2.576 2.970 1.00 0.00 C ATOM 896 C VAL A 70 6.935 -3.261 4.006 1.00 0.00 C ATOM 897 O VAL A 70 6.813 -4.488 4.022 1.00 0.00 O ATOM 898 CB VAL A 70 9.073 -1.979 3.671 1.00 0.00 C ATOM 899 CG1 VAL A 70 9.673 -2.970 4.659 1.00 0.00 C ATOM 900 CG2 VAL A 70 10.115 -1.560 2.646 1.00 0.00 C ATOM 0 H VAL A 70 7.506 -0.625 2.258 1.00 0.00 H new ATOM 0 HA VAL A 70 8.169 -3.312 2.240 1.00 0.00 H new ATOM 0 HB VAL A 70 8.753 -1.097 4.225 1.00 0.00 H new ATOM 0 HG11 VAL A 70 10.545 -2.524 5.137 1.00 0.00 H new ATOM 0 HG12 VAL A 70 8.932 -3.221 5.418 1.00 0.00 H new ATOM 0 HG13 VAL A 70 9.972 -3.875 4.130 1.00 0.00 H new ATOM 0 HG21 VAL A 70 10.982 -1.142 3.158 1.00 0.00 H new ATOM 0 HG22 VAL A 70 10.422 -2.428 2.063 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.690 -0.808 1.981 1.00 0.00 H new ATOM 910 N TYR A 71 6.292 -2.451 4.853 1.00 0.00 N ATOM 911 CA TYR A 71 5.387 -2.968 5.879 1.00 0.00 C ATOM 912 C TYR A 71 4.230 -3.736 5.234 1.00 0.00 C ATOM 913 O TYR A 71 3.932 -4.867 5.622 1.00 0.00 O ATOM 914 CB TYR A 71 4.844 -1.814 6.730 1.00 0.00 C ATOM 915 CG TYR A 71 4.682 -2.148 8.197 1.00 0.00 C ATOM 916 CD1 TYR A 71 3.501 -2.701 8.677 1.00 0.00 C ATOM 917 CD2 TYR A 71 5.705 -1.903 9.103 1.00 0.00 C ATOM 918 CE1 TYR A 71 3.345 -2.999 10.017 1.00 0.00 C ATOM 919 CE2 TYR A 71 5.557 -2.201 10.445 1.00 0.00 C ATOM 920 CZ TYR A 71 4.377 -2.747 10.896 1.00 0.00 C ATOM 921 OH TYR A 71 4.228 -3.039 12.232 1.00 0.00 O ATOM 0 H TYR A 71 6.383 -1.435 4.847 1.00 0.00 H new ATOM 0 HA TYR A 71 5.942 -3.652 6.521 1.00 0.00 H new ATOM 0 HB2 TYR A 71 5.515 -0.960 6.635 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.878 -1.506 6.330 1.00 0.00 H new ATOM 0 HD1 TYR A 71 2.691 -2.901 7.991 1.00 0.00 H new ATOM 0 HD2 TYR A 71 6.632 -1.472 8.754 1.00 0.00 H new ATOM 0 HE1 TYR A 71 2.420 -3.427 10.374 1.00 0.00 H new ATOM 0 HE2 TYR A 71 6.364 -2.006 11.136 1.00 0.00 H new ATOM 0 HH TYR A 71 5.049 -2.802 12.712 1.00 0.00 H new ATOM 931 N PHE A 72 3.597 -3.112 4.239 1.00 0.00 N ATOM 932 CA PHE A 72 2.480 -3.723 3.517 1.00 0.00 C ATOM 933 C PHE A 72 2.876 -5.082 2.944 1.00 0.00 C ATOM 934 O PHE A 72 2.144 -6.057 3.093 1.00 0.00 O ATOM 935 CB PHE A 72 2.000 -2.794 2.395 1.00 0.00 C ATOM 936 CG PHE A 72 0.673 -3.190 1.814 1.00 0.00 C ATOM 937 CD1 PHE A 72 -0.487 -3.082 2.564 1.00 0.00 C ATOM 938 CD2 PHE A 72 0.585 -3.672 0.518 1.00 0.00 C ATOM 939 CE1 PHE A 72 -1.709 -3.446 2.031 1.00 0.00 C ATOM 940 CE2 PHE A 72 -0.634 -4.038 -0.020 1.00 0.00 C ATOM 941 CZ PHE A 72 -1.783 -3.924 0.738 1.00 0.00 C ATOM 0 H PHE A 72 3.841 -2.177 3.913 1.00 0.00 H new ATOM 0 HA PHE A 72 1.664 -3.876 4.223 1.00 0.00 H new ATOM 0 HB2 PHE A 72 1.929 -1.777 2.782 1.00 0.00 H new ATOM 0 HB3 PHE A 72 2.746 -2.782 1.600 1.00 0.00 H new ATOM 0 HD1 PHE A 72 -0.436 -2.709 3.576 1.00 0.00 H new ATOM 0 HD2 PHE A 72 1.480 -3.763 -0.079 1.00 0.00 H new ATOM 0 HE1 PHE A 72 -2.606 -3.357 2.626 1.00 0.00 H new ATOM 0 HE2 PHE A 72 -0.688 -4.413 -1.032 1.00 0.00 H new ATOM 0 HZ PHE A 72 -2.737 -4.208 0.320 1.00 0.00 H new ATOM 951 N LEU A 73 4.041 -5.145 2.300 1.00 0.00 N ATOM 952 CA LEU A 73 4.533 -6.395 1.725 1.00 0.00 C ATOM 953 C LEU A 73 4.665 -7.450 2.820 1.00 0.00 C ATOM 954 O LEU A 73 4.126 -8.553 2.701 1.00 0.00 O ATOM 955 CB LEU A 73 5.881 -6.173 1.027 1.00 0.00 C ATOM 956 CG LEU A 73 5.834 -5.278 -0.215 1.00 0.00 C ATOM 957 CD1 LEU A 73 7.209 -4.706 -0.512 1.00 0.00 C ATOM 958 CD2 LEU A 73 5.312 -6.053 -1.413 1.00 0.00 C ATOM 0 H LEU A 73 4.660 -4.346 2.164 1.00 0.00 H new ATOM 0 HA LEU A 73 3.819 -6.746 0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.575 -5.735 1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.288 -7.143 0.741 1.00 0.00 H new ATOM 0 HG LEU A 73 5.152 -4.452 -0.016 1.00 0.00 H new ATOM 0 HD11 LEU A 73 7.156 -4.073 -1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 73 7.548 -4.114 0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 73 7.911 -5.520 -0.690 1.00 0.00 H new ATOM 0 HD21 LEU A 73 5.286 -5.400 -2.285 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.969 -6.900 -1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 73 4.306 -6.416 -1.201 1.00 0.00 H new ATOM 970 N SER A 74 5.364 -7.091 3.899 1.00 0.00 N ATOM 971 CA SER A 74 5.547 -7.996 5.034 1.00 0.00 C ATOM 972 C SER A 74 4.193 -8.471 5.561 1.00 0.00 C ATOM 973 O SER A 74 3.984 -9.669 5.763 1.00 0.00 O ATOM 974 CB SER A 74 6.331 -7.301 6.151 1.00 0.00 C ATOM 975 OG SER A 74 7.257 -8.191 6.752 1.00 0.00 O ATOM 0 H SER A 74 5.812 -6.181 4.010 1.00 0.00 H new ATOM 0 HA SER A 74 6.115 -8.862 4.695 1.00 0.00 H new ATOM 0 HB2 SER A 74 6.860 -6.439 5.746 1.00 0.00 H new ATOM 0 HB3 SER A 74 5.640 -6.925 6.906 1.00 0.00 H new ATOM 0 HG SER A 74 7.747 -7.724 7.461 1.00 0.00 H new ATOM 981 N VAL A 75 3.271 -7.525 5.763 1.00 0.00 N ATOM 982 CA VAL A 75 1.928 -7.845 6.251 1.00 0.00 C ATOM 983 C VAL A 75 1.201 -8.779 5.279 1.00 0.00 C ATOM 984 O VAL A 75 0.781 -9.868 5.662 1.00 0.00 O ATOM 985 CB VAL A 75 1.079 -6.571 6.471 1.00 0.00 C ATOM 986 CG1 VAL A 75 -0.318 -6.927 6.963 1.00 0.00 C ATOM 987 CG2 VAL A 75 1.762 -5.631 7.455 1.00 0.00 C ATOM 0 H VAL A 75 3.431 -6.532 5.596 1.00 0.00 H new ATOM 0 HA VAL A 75 2.052 -8.347 7.210 1.00 0.00 H new ATOM 0 HB VAL A 75 0.986 -6.061 5.512 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -0.895 -6.014 7.110 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -0.815 -7.556 6.224 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -0.245 -7.466 7.907 1.00 0.00 H new ATOM 0 HG21 VAL A 75 1.148 -4.742 7.595 1.00 0.00 H new ATOM 0 HG22 VAL A 75 1.891 -6.137 8.412 1.00 0.00 H new ATOM 0 HG23 VAL A 75 2.737 -5.340 7.064 1.00 0.00 H new ATOM 997 N VAL A 76 1.073 -8.357 4.020 1.00 0.00 N ATOM 998 CA VAL A 76 0.410 -9.173 2.996 1.00 0.00 C ATOM 999 C VAL A 76 1.005 -10.584 2.962 1.00 0.00 C ATOM 1000 O VAL A 76 0.269 -11.577 2.915 1.00 0.00 O ATOM 1001 CB VAL A 76 0.520 -8.530 1.594 1.00 0.00 C ATOM 1002 CG1 VAL A 76 -0.036 -9.459 0.524 1.00 0.00 C ATOM 1003 CG2 VAL A 76 -0.202 -7.190 1.558 1.00 0.00 C ATOM 0 H VAL A 76 1.418 -7.458 3.683 1.00 0.00 H new ATOM 0 HA VAL A 76 -0.645 -9.232 3.264 1.00 0.00 H new ATOM 0 HB VAL A 76 1.576 -8.361 1.385 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.053 -8.983 -0.453 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.526 -10.393 0.525 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.086 -9.667 0.732 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.112 -6.755 0.563 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.255 -7.338 1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 76 0.244 -6.517 2.290 1.00 0.00 H new ATOM 1013 N VAL A 77 2.340 -10.665 3.007 1.00 0.00 N ATOM 1014 CA VAL A 77 3.037 -11.952 3.006 1.00 0.00 C ATOM 1015 C VAL A 77 2.664 -12.763 4.248 1.00 0.00 C ATOM 1016 O VAL A 77 2.177 -13.888 4.134 1.00 0.00 O ATOM 1017 CB VAL A 77 4.573 -11.763 2.948 1.00 0.00 C ATOM 1018 CG1 VAL A 77 5.299 -13.037 3.357 1.00 0.00 C ATOM 1019 CG2 VAL A 77 5.006 -11.332 1.556 1.00 0.00 C ATOM 0 H VAL A 77 2.957 -9.854 3.045 1.00 0.00 H new ATOM 0 HA VAL A 77 2.724 -12.494 2.114 1.00 0.00 H new ATOM 0 HB VAL A 77 4.840 -10.979 3.656 1.00 0.00 H new ATOM 0 HG11 VAL A 77 6.376 -12.874 3.307 1.00 0.00 H new ATOM 0 HG12 VAL A 77 5.020 -13.304 4.376 1.00 0.00 H new ATOM 0 HG13 VAL A 77 5.022 -13.846 2.681 1.00 0.00 H new ATOM 0 HG21 VAL A 77 6.088 -11.204 1.535 1.00 0.00 H new ATOM 0 HG22 VAL A 77 4.716 -12.094 0.833 1.00 0.00 H new ATOM 0 HG23 VAL A 77 4.524 -10.388 1.301 1.00 0.00 H new ATOM 1029 N GLU A 78 2.873 -12.178 5.429 1.00 0.00 N ATOM 1030 CA GLU A 78 2.533 -12.845 6.689 1.00 0.00 C ATOM 1031 C GLU A 78 1.032 -13.146 6.744 1.00 0.00 C ATOM 1032 O GLU A 78 0.611 -14.163 7.293 1.00 0.00 O ATOM 1033 CB GLU A 78 2.947 -11.976 7.881 1.00 0.00 C ATOM 1034 CG GLU A 78 3.318 -12.779 9.121 1.00 0.00 C ATOM 1035 CD GLU A 78 3.709 -11.902 10.295 1.00 0.00 C ATOM 1036 OE1 GLU A 78 2.854 -11.116 10.758 1.00 0.00 O ATOM 1037 OE2 GLU A 78 4.867 -12.004 10.752 1.00 0.00 O ATOM 0 H GLU A 78 3.275 -11.247 5.540 1.00 0.00 H new ATOM 0 HA GLU A 78 3.078 -13.787 6.741 1.00 0.00 H new ATOM 0 HB2 GLU A 78 3.796 -11.357 7.591 1.00 0.00 H new ATOM 0 HB3 GLU A 78 2.129 -11.299 8.128 1.00 0.00 H new ATOM 0 HG2 GLU A 78 2.474 -13.407 9.408 1.00 0.00 H new ATOM 0 HG3 GLU A 78 4.145 -13.447 8.881 1.00 0.00 H new ATOM 1044 N GLN A 79 0.238 -12.246 6.154 1.00 0.00 N ATOM 1045 CA GLN A 79 -1.215 -12.384 6.099 1.00 0.00 C ATOM 1046 C GLN A 79 -1.616 -13.700 5.423 1.00 0.00 C ATOM 1047 O GLN A 79 -2.200 -14.572 6.064 1.00 0.00 O ATOM 1048 CB GLN A 79 -1.806 -11.185 5.339 1.00 0.00 C ATOM 1049 CG GLN A 79 -3.328 -11.108 5.360 1.00 0.00 C ATOM 1050 CD GLN A 79 -3.865 -10.011 4.455 1.00 0.00 C ATOM 1051 OE1 GLN A 79 -4.732 -10.248 3.613 1.00 0.00 O ATOM 1052 NE2 GLN A 79 -3.357 -8.796 4.623 1.00 0.00 N ATOM 0 H GLN A 79 0.589 -11.402 5.702 1.00 0.00 H new ATOM 0 HA GLN A 79 -1.610 -12.402 7.115 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -1.403 -10.267 5.766 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -1.472 -11.228 4.302 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -3.742 -12.067 5.049 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -3.666 -10.931 6.381 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -2.640 -8.636 5.331 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -3.684 -8.022 4.045 1.00 0.00 H new