USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 302 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 Set 1.1: A 52 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 53 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.00311) USER MOD Single : A 21 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.335) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 28 THR OG1 : rot 167:sc= 0.24 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -159:sc= -0.156 (180deg=-0.791) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.778 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 247 N GLU A 16 -9.608 19.447 -18.540 1.00 21.31 N ATOM 248 CA GLU A 16 -9.373 20.740 -19.172 1.00 24.32 C ATOM 249 C GLU A 16 -9.649 21.880 -18.197 1.00 11.35 C ATOM 250 O GLU A 16 -8.732 22.583 -17.770 1.00 73.25 O ATOM 251 CB GLU A 16 -10.252 20.892 -20.415 1.00 2.32 C ATOM 252 CG GLU A 16 -9.466 20.943 -21.714 1.00 4.10 C ATOM 253 CD GLU A 16 -9.084 22.356 -22.110 1.00 3.11 C ATOM 254 OE1 GLU A 16 -8.651 23.124 -21.226 1.00 10.33 O ATOM 255 OE2 GLU A 16 -9.217 22.693 -23.305 1.00 55.31 O ATOM 0 HA GLU A 16 -8.325 20.786 -19.469 1.00 24.32 H new ATOM 0 HB2 GLU A 16 -10.954 20.059 -20.457 1.00 2.32 H new ATOM 0 HB3 GLU A 16 -10.844 21.803 -20.322 1.00 2.32 H new ATOM 0 HG2 GLU A 16 -8.563 20.342 -21.611 1.00 4.10 H new ATOM 0 HG3 GLU A 16 -10.059 20.494 -22.511 1.00 4.10 H new ATOM 262 N ARG A 17 -10.919 22.058 -17.848 1.00 53.11 N ATOM 263 CA ARG A 17 -11.318 23.114 -16.925 1.00 24.10 C ATOM 264 C ARG A 17 -12.802 23.009 -16.586 1.00 63.34 C ATOM 265 O ARG A 17 -13.553 22.301 -17.258 1.00 41.12 O ATOM 266 CB ARG A 17 -11.017 24.488 -17.527 1.00 71.44 C ATOM 267 CG ARG A 17 -12.164 25.058 -18.346 1.00 62.41 C ATOM 268 CD ARG A 17 -12.558 24.123 -19.479 1.00 35.44 C ATOM 269 NE ARG A 17 -12.873 24.851 -20.705 1.00 64.41 N ATOM 270 CZ ARG A 17 -11.951 25.290 -21.555 1.00 54.41 C ATOM 271 NH1 ARG A 17 -10.665 25.077 -21.313 1.00 74.31 N ATOM 272 NH2 ARG A 17 -12.316 25.945 -22.650 1.00 41.02 N ATOM 0 H ARG A 17 -11.690 21.484 -18.191 1.00 53.11 H new ATOM 0 HA ARG A 17 -10.744 22.994 -16.006 1.00 24.10 H new ATOM 0 HB2 ARG A 17 -10.775 25.183 -16.723 1.00 71.44 H new ATOM 0 HB3 ARG A 17 -10.132 24.413 -18.159 1.00 71.44 H new ATOM 0 HG2 ARG A 17 -13.024 25.230 -17.699 1.00 62.41 H new ATOM 0 HG3 ARG A 17 -11.874 26.026 -18.755 1.00 62.41 H new ATOM 0 HD2 ARG A 17 -11.744 23.424 -19.672 1.00 35.44 H new ATOM 0 HD3 ARG A 17 -13.422 23.531 -19.177 1.00 35.44 H new ATOM 0 HE ARG A 17 -13.853 25.032 -20.920 1.00 64.41 H new ATOM 0 HH11 ARG A 17 -10.381 24.575 -20.472 1.00 74.31 H new ATOM 0 HH12 ARG A 17 -9.960 25.415 -21.968 1.00 74.31 H new ATOM 0 HH21 ARG A 17 -13.304 26.111 -22.839 1.00 41.02 H new ATOM 0 HH22 ARG A 17 -11.608 26.282 -23.302 1.00 41.02 H new ATOM 286 N ILE A 18 -13.216 23.716 -15.541 1.00 54.41 N ATOM 287 CA ILE A 18 -14.610 23.703 -15.114 1.00 70.23 C ATOM 288 C ILE A 18 -15.499 24.433 -16.115 1.00 43.14 C ATOM 289 O ILE A 18 -15.390 25.647 -16.289 1.00 4.01 O ATOM 290 CB ILE A 18 -14.780 24.349 -13.727 1.00 13.12 C ATOM 291 CG1 ILE A 18 -13.828 23.703 -12.719 1.00 22.23 C ATOM 292 CG2 ILE A 18 -16.222 24.224 -13.257 1.00 61.43 C ATOM 293 CD1 ILE A 18 -14.365 22.425 -12.113 1.00 60.14 C ATOM 0 H ILE A 18 -12.606 24.305 -14.974 1.00 54.41 H new ATOM 0 HA ILE A 18 -14.913 22.657 -15.058 1.00 70.23 H new ATOM 0 HB ILE A 18 -14.534 25.408 -13.804 1.00 13.12 H new ATOM 0 HG12 ILE A 18 -12.879 23.491 -13.212 1.00 22.23 H new ATOM 0 HG13 ILE A 18 -13.620 24.415 -11.920 1.00 22.23 H new ATOM 0 HG21 ILE A 18 -16.326 24.685 -12.275 1.00 61.43 H new ATOM 0 HG22 ILE A 18 -16.880 24.726 -13.966 1.00 61.43 H new ATOM 0 HG23 ILE A 18 -16.494 23.170 -13.193 1.00 61.43 H new ATOM 0 HD11 ILE A 18 -13.637 22.023 -11.408 1.00 60.14 H new ATOM 0 HD12 ILE A 18 -15.299 22.634 -11.591 1.00 60.14 H new ATOM 0 HD13 ILE A 18 -14.546 21.696 -12.903 1.00 60.14 H new ATOM 305 N VAL A 19 -16.380 23.685 -16.771 1.00 54.35 N ATOM 306 CA VAL A 19 -17.291 24.262 -17.754 1.00 20.54 C ATOM 307 C VAL A 19 -18.186 25.319 -17.119 1.00 13.54 C ATOM 308 O VAL A 19 -18.177 26.481 -17.526 1.00 41.20 O ATOM 309 CB VAL A 19 -18.174 23.180 -18.403 1.00 33.53 C ATOM 310 CG1 VAL A 19 -18.929 23.750 -19.593 1.00 55.05 C ATOM 311 CG2 VAL A 19 -17.332 21.983 -18.819 1.00 4.32 C ATOM 0 H VAL A 19 -16.483 22.679 -16.640 1.00 54.35 H new ATOM 0 HA VAL A 19 -16.674 24.727 -18.523 1.00 20.54 H new ATOM 0 HB VAL A 19 -18.904 22.843 -17.667 1.00 33.53 H new ATOM 0 HG11 VAL A 19 -19.547 22.971 -20.039 1.00 55.05 H new ATOM 0 HG12 VAL A 19 -19.564 24.572 -19.261 1.00 55.05 H new ATOM 0 HG13 VAL A 19 -18.218 24.117 -20.333 1.00 55.05 H new ATOM 0 HG21 VAL A 19 -17.973 21.229 -19.276 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -16.577 22.301 -19.538 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -16.842 21.560 -17.942 1.00 4.32 H new ATOM 321 N ARG A 20 -18.959 24.910 -16.118 1.00 20.40 N ATOM 322 CA ARG A 20 -19.861 25.822 -15.426 1.00 55.24 C ATOM 323 C ARG A 20 -20.211 25.293 -14.039 1.00 34.04 C ATOM 324 O ARG A 20 -19.626 24.318 -13.568 1.00 25.30 O ATOM 325 CB ARG A 20 -21.139 26.027 -16.243 1.00 22.40 C ATOM 326 CG ARG A 20 -21.903 24.740 -16.511 1.00 3.21 C ATOM 327 CD ARG A 20 -21.603 24.193 -17.897 1.00 63.45 C ATOM 328 NE ARG A 20 -22.809 24.074 -18.712 1.00 32.11 N ATOM 329 CZ ARG A 20 -23.345 25.087 -19.384 1.00 64.22 C ATOM 330 NH1 ARG A 20 -22.783 26.287 -19.340 1.00 20.03 N ATOM 331 NH2 ARG A 20 -24.444 24.900 -20.103 1.00 61.05 N ATOM 0 H ARG A 20 -18.978 23.952 -15.768 1.00 20.40 H new ATOM 0 HA ARG A 20 -19.352 26.779 -15.313 1.00 55.24 H new ATOM 0 HB2 ARG A 20 -21.790 26.723 -15.715 1.00 22.40 H new ATOM 0 HB3 ARG A 20 -20.881 26.492 -17.195 1.00 22.40 H new ATOM 0 HG2 ARG A 20 -21.639 23.996 -15.760 1.00 3.21 H new ATOM 0 HG3 ARG A 20 -22.973 24.924 -16.415 1.00 3.21 H new ATOM 0 HD2 ARG A 20 -20.890 24.848 -18.398 1.00 63.45 H new ATOM 0 HD3 ARG A 20 -21.129 23.216 -17.806 1.00 63.45 H new ATOM 0 HE ARG A 20 -23.265 23.163 -18.768 1.00 32.11 H new ATOM 0 HH11 ARG A 20 -21.937 26.434 -18.789 1.00 20.03 H new ATOM 0 HH12 ARG A 20 -23.196 27.063 -19.857 1.00 20.03 H new ATOM 0 HH21 ARG A 20 -24.878 23.978 -20.140 1.00 61.05 H new ATOM 0 HH22 ARG A 20 -24.855 25.678 -20.619 1.00 61.05 H new ATOM 345 N LYS A 21 -21.170 25.943 -13.388 1.00 11.14 N ATOM 346 CA LYS A 21 -21.600 25.539 -12.054 1.00 63.12 C ATOM 347 C LYS A 21 -23.034 25.985 -11.786 1.00 64.01 C ATOM 348 O LYS A 21 -23.527 26.929 -12.404 1.00 72.51 O ATOM 349 CB LYS A 21 -20.665 26.127 -10.995 1.00 20.13 C ATOM 350 CG LYS A 21 -20.819 27.627 -10.813 1.00 21.13 C ATOM 351 CD LYS A 21 -20.169 28.102 -9.524 1.00 62.01 C ATOM 352 CE LYS A 21 -21.033 29.130 -8.810 1.00 21.11 C ATOM 353 NZ LYS A 21 -21.451 30.232 -9.720 1.00 72.43 N ATOM 0 H LYS A 21 -21.665 26.752 -13.763 1.00 11.14 H new ATOM 0 HA LYS A 21 -21.561 24.451 -12.001 1.00 63.12 H new ATOM 0 HB2 LYS A 21 -20.853 25.633 -10.042 1.00 20.13 H new ATOM 0 HB3 LYS A 21 -19.634 25.907 -11.270 1.00 20.13 H new ATOM 0 HG2 LYS A 21 -20.370 28.145 -11.660 1.00 21.13 H new ATOM 0 HG3 LYS A 21 -21.878 27.887 -10.805 1.00 21.13 H new ATOM 0 HD2 LYS A 21 -19.997 27.250 -8.866 1.00 62.01 H new ATOM 0 HD3 LYS A 21 -19.194 28.536 -9.745 1.00 62.01 H new ATOM 0 HE2 LYS A 21 -21.918 28.641 -8.402 1.00 21.11 H new ATOM 0 HE3 LYS A 21 -20.481 29.545 -7.967 1.00 21.11 H new ATOM 0 HZ1 LYS A 21 -21.669 31.081 -9.160 1.00 72.43 H new ATOM 0 HZ2 LYS A 21 -20.680 30.444 -10.385 1.00 72.43 H new ATOM 0 HZ3 LYS A 21 -22.296 29.942 -10.251 1.00 72.43 H new ATOM 367 N LYS A 22 -23.698 25.302 -10.860 1.00 25.30 N ATOM 368 CA LYS A 22 -25.074 25.629 -10.507 1.00 60.52 C ATOM 369 C LYS A 22 -25.525 24.837 -9.284 1.00 22.21 C ATOM 370 O LYS A 22 -25.145 23.679 -9.108 1.00 75.54 O ATOM 371 CB LYS A 22 -26.006 25.341 -11.686 1.00 74.21 C ATOM 372 CG LYS A 22 -26.267 23.861 -11.908 1.00 55.10 C ATOM 373 CD LYS A 22 -27.686 23.481 -11.520 1.00 34.23 C ATOM 374 CE LYS A 22 -28.553 23.234 -12.745 1.00 64.04 C ATOM 375 NZ LYS A 22 -29.990 23.510 -12.473 1.00 53.33 N ATOM 0 H LYS A 22 -23.305 24.518 -10.340 1.00 25.30 H new ATOM 0 HA LYS A 22 -25.119 26.691 -10.267 1.00 60.52 H new ATOM 0 HB2 LYS A 22 -26.956 25.848 -11.519 1.00 74.21 H new ATOM 0 HB3 LYS A 22 -25.573 25.765 -12.592 1.00 74.21 H new ATOM 0 HG2 LYS A 22 -26.097 23.614 -12.956 1.00 55.10 H new ATOM 0 HG3 LYS A 22 -25.559 23.274 -11.323 1.00 55.10 H new ATOM 0 HD2 LYS A 22 -27.667 22.585 -10.900 1.00 34.23 H new ATOM 0 HD3 LYS A 22 -28.125 24.276 -10.917 1.00 34.23 H new ATOM 0 HE2 LYS A 22 -28.211 23.865 -13.565 1.00 64.04 H new ATOM 0 HE3 LYS A 22 -28.437 22.200 -13.069 1.00 64.04 H new ATOM 0 HZ1 LYS A 22 -30.547 23.330 -13.333 1.00 53.33 H new ATOM 0 HZ2 LYS A 22 -30.324 22.890 -11.708 1.00 53.33 H new ATOM 0 HZ3 LYS A 22 -30.105 24.504 -12.188 1.00 53.33 H new ATOM 389 N ILE A 23 -26.336 25.468 -8.442 1.00 55.24 N ATOM 390 CA ILE A 23 -26.840 24.821 -7.237 1.00 74.15 C ATOM 391 C ILE A 23 -28.333 24.529 -7.353 1.00 43.33 C ATOM 392 O ILE A 23 -29.066 25.247 -8.034 1.00 64.11 O ATOM 393 CB ILE A 23 -26.594 25.687 -5.988 1.00 65.10 C ATOM 394 CG1 ILE A 23 -27.686 26.750 -5.853 1.00 71.52 C ATOM 395 CG2 ILE A 23 -25.220 26.337 -6.057 1.00 40.44 C ATOM 396 CD1 ILE A 23 -28.832 26.328 -4.961 1.00 33.23 C ATOM 0 H ILE A 23 -26.658 26.427 -8.572 1.00 55.24 H new ATOM 0 HA ILE A 23 -26.295 23.883 -7.132 1.00 74.15 H new ATOM 0 HB ILE A 23 -26.628 25.046 -5.107 1.00 65.10 H new ATOM 0 HG12 ILE A 23 -27.245 27.664 -5.456 1.00 71.52 H new ATOM 0 HG13 ILE A 23 -28.075 26.988 -6.843 1.00 71.52 H new ATOM 0 HG21 ILE A 23 -25.061 26.946 -5.167 1.00 40.44 H new ATOM 0 HG22 ILE A 23 -24.454 25.564 -6.109 1.00 40.44 H new ATOM 0 HG23 ILE A 23 -25.160 26.968 -6.944 1.00 40.44 H new ATOM 0 HD11 ILE A 23 -29.569 27.130 -4.911 1.00 33.23 H new ATOM 0 HD12 ILE A 23 -29.299 25.431 -5.368 1.00 33.23 H new ATOM 0 HD13 ILE A 23 -28.456 26.118 -3.960 1.00 33.23 H new ATOM 408 N VAL A 24 -28.777 23.472 -6.682 1.00 33.40 N ATOM 409 CA VAL A 24 -30.183 23.086 -6.707 1.00 31.03 C ATOM 410 C VAL A 24 -30.673 22.706 -5.314 1.00 14.10 C ATOM 411 O VAL A 24 -30.129 21.804 -4.677 1.00 23.02 O ATOM 412 CB VAL A 24 -30.424 21.904 -7.664 1.00 31.41 C ATOM 413 CG1 VAL A 24 -31.745 22.072 -8.399 1.00 42.44 C ATOM 414 CG2 VAL A 24 -29.270 21.771 -8.647 1.00 34.45 C ATOM 0 H VAL A 24 -28.184 22.867 -6.114 1.00 33.40 H new ATOM 0 HA VAL A 24 -30.742 23.951 -7.063 1.00 31.03 H new ATOM 0 HB VAL A 24 -30.478 20.988 -7.076 1.00 31.41 H new ATOM 0 HG11 VAL A 24 -31.898 21.227 -9.071 1.00 42.44 H new ATOM 0 HG12 VAL A 24 -32.560 22.114 -7.677 1.00 42.44 H new ATOM 0 HG13 VAL A 24 -31.725 22.996 -8.977 1.00 42.44 H new ATOM 0 HG21 VAL A 24 -29.457 20.931 -9.316 1.00 34.45 H new ATOM 0 HG22 VAL A 24 -29.182 22.687 -9.231 1.00 34.45 H new ATOM 0 HG23 VAL A 24 -28.343 21.600 -8.099 1.00 34.45 H new ATOM 424 N HIS A 25 -31.706 23.400 -4.846 1.00 51.24 N ATOM 425 CA HIS A 25 -32.272 23.135 -3.528 1.00 64.02 C ATOM 426 C HIS A 25 -31.211 23.287 -2.442 1.00 33.53 C ATOM 427 O HIS A 25 -31.337 22.724 -1.355 1.00 13.33 O ATOM 428 CB HIS A 25 -32.870 21.729 -3.480 1.00 72.14 C ATOM 429 CG HIS A 25 -34.172 21.657 -2.743 1.00 24.25 C ATOM 430 ND1 HIS A 25 -35.347 21.238 -3.329 1.00 52.53 N ATOM 431 CD2 HIS A 25 -34.478 21.951 -1.457 1.00 52.14 C ATOM 432 CE1 HIS A 25 -36.321 21.280 -2.438 1.00 10.34 C ATOM 433 NE2 HIS A 25 -35.820 21.709 -1.293 1.00 61.11 N ATOM 0 H HIS A 25 -32.168 24.150 -5.360 1.00 51.24 H new ATOM 0 HA HIS A 25 -33.062 23.864 -3.345 1.00 64.02 H new ATOM 0 HB2 HIS A 25 -33.018 21.371 -4.499 1.00 72.14 H new ATOM 0 HB3 HIS A 25 -32.156 21.055 -3.006 1.00 72.14 H new ATOM 0 HD2 HIS A 25 -33.794 22.309 -0.701 1.00 52.14 H new ATOM 0 HE1 HIS A 25 -37.352 21.010 -2.615 1.00 10.34 H new ATOM 0 HE2 HIS A 25 -36.345 21.839 -0.428 1.00 61.11 H new ATOM 441 N GLY A 26 -30.165 24.050 -2.744 1.00 74.12 N ATOM 442 CA GLY A 26 -29.098 24.261 -1.784 1.00 32.44 C ATOM 443 C GLY A 26 -27.918 23.338 -2.016 1.00 52.03 C ATOM 444 O GLY A 26 -26.967 23.327 -1.236 1.00 51.52 O ATOM 0 H GLY A 26 -30.038 24.526 -3.637 1.00 74.12 H new ATOM 0 HA2 GLY A 26 -28.762 25.296 -1.841 1.00 32.44 H new ATOM 0 HA3 GLY A 26 -29.484 24.106 -0.777 1.00 32.44 H new ATOM 448 N ASN A 27 -27.981 22.560 -3.092 1.00 65.00 N ATOM 449 CA ASN A 27 -26.909 21.628 -3.424 1.00 34.51 C ATOM 450 C ASN A 27 -26.095 22.134 -4.610 1.00 51.44 C ATOM 451 O ASN A 27 -26.556 22.106 -5.752 1.00 50.40 O ATOM 452 CB ASN A 27 -27.487 20.246 -3.740 1.00 40.51 C ATOM 453 CG ASN A 27 -28.120 19.593 -2.527 1.00 32.00 C ATOM 454 OD1 ASN A 27 -27.573 19.642 -1.425 1.00 51.02 O ATOM 455 ND2 ASN A 27 -29.279 18.976 -2.725 1.00 15.31 N ATOM 0 H ASN A 27 -28.762 22.556 -3.748 1.00 65.00 H new ATOM 0 HA ASN A 27 -26.249 21.550 -2.560 1.00 34.51 H new ATOM 0 HB2 ASN A 27 -28.233 20.339 -4.530 1.00 40.51 H new ATOM 0 HB3 ASN A 27 -26.695 19.603 -4.124 1.00 40.51 H new ATOM 0 HD21 ASN A 27 -29.752 18.518 -1.946 1.00 15.31 H new ATOM 0 HD22 ASN A 27 -29.696 18.960 -3.656 1.00 15.31 H new ATOM 462 N THR A 28 -24.880 22.598 -4.333 1.00 31.52 N ATOM 463 CA THR A 28 -24.001 23.111 -5.376 1.00 13.12 C ATOM 464 C THR A 28 -23.531 21.993 -6.299 1.00 30.34 C ATOM 465 O THR A 28 -23.317 20.862 -5.861 1.00 11.33 O ATOM 466 CB THR A 28 -22.771 23.818 -4.776 1.00 70.11 C ATOM 467 OG1 THR A 28 -23.170 24.651 -3.682 1.00 43.52 O ATOM 468 CG2 THR A 28 -22.063 24.658 -5.829 1.00 30.25 C ATOM 0 H THR A 28 -24.483 22.629 -3.394 1.00 31.52 H new ATOM 0 HA THR A 28 -24.581 23.833 -5.951 1.00 13.12 H new ATOM 0 HB THR A 28 -22.080 23.055 -4.417 1.00 70.11 H new ATOM 0 HG1 THR A 28 -22.377 24.934 -3.180 1.00 43.52 H new ATOM 0 HG21 THR A 28 -21.198 25.148 -5.382 1.00 30.25 H new ATOM 0 HG22 THR A 28 -21.735 24.016 -6.646 1.00 30.25 H new ATOM 0 HG23 THR A 28 -22.749 25.413 -6.214 1.00 30.25 H new ATOM 476 N SER A 29 -23.371 22.315 -7.578 1.00 52.21 N ATOM 477 CA SER A 29 -22.929 21.336 -8.564 1.00 23.02 C ATOM 478 C SER A 29 -21.975 21.972 -9.571 1.00 73.41 C ATOM 479 O SER A 29 -22.317 22.952 -10.233 1.00 60.11 O ATOM 480 CB SER A 29 -24.132 20.735 -9.293 1.00 12.13 C ATOM 481 OG SER A 29 -25.012 20.096 -8.384 1.00 24.31 O ATOM 0 H SER A 29 -23.541 23.247 -7.956 1.00 52.21 H new ATOM 0 HA SER A 29 -22.399 20.542 -8.038 1.00 23.02 H new ATOM 0 HB2 SER A 29 -24.665 21.520 -9.830 1.00 12.13 H new ATOM 0 HB3 SER A 29 -23.788 20.017 -10.037 1.00 12.13 H new ATOM 0 HG SER A 29 -25.773 19.722 -8.874 1.00 24.31 H new ATOM 487 N TYR A 30 -20.778 21.406 -9.681 1.00 13.41 N ATOM 488 CA TYR A 30 -19.773 21.918 -10.605 1.00 12.20 C ATOM 489 C TYR A 30 -19.716 21.070 -11.872 1.00 25.13 C ATOM 490 O TYR A 30 -19.471 19.864 -11.815 1.00 73.11 O ATOM 491 CB TYR A 30 -18.399 21.946 -9.933 1.00 73.22 C ATOM 492 CG TYR A 30 -18.171 23.167 -9.071 1.00 72.21 C ATOM 493 CD1 TYR A 30 -19.106 23.553 -8.118 1.00 24.42 C ATOM 494 CD2 TYR A 30 -17.022 23.935 -9.210 1.00 52.34 C ATOM 495 CE1 TYR A 30 -18.902 24.668 -7.328 1.00 61.23 C ATOM 496 CE2 TYR A 30 -16.809 25.051 -8.424 1.00 55.14 C ATOM 497 CZ TYR A 30 -17.752 25.413 -7.485 1.00 12.40 C ATOM 498 OH TYR A 30 -17.545 26.525 -6.701 1.00 4.10 O ATOM 0 H TYR A 30 -20.480 20.593 -9.142 1.00 13.41 H new ATOM 0 HA TYR A 30 -20.055 22.934 -10.882 1.00 12.20 H new ATOM 0 HB2 TYR A 30 -18.286 21.052 -9.319 1.00 73.22 H new ATOM 0 HB3 TYR A 30 -17.627 21.905 -10.702 1.00 73.22 H new ATOM 0 HD1 TYR A 30 -20.007 22.971 -7.993 1.00 24.42 H new ATOM 0 HD2 TYR A 30 -16.282 23.655 -9.945 1.00 52.34 H new ATOM 0 HE1 TYR A 30 -19.639 24.954 -6.592 1.00 61.23 H new ATOM 0 HE2 TYR A 30 -15.909 25.636 -8.544 1.00 55.14 H new ATOM 0 HH TYR A 30 -16.687 26.936 -6.937 1.00 4.10 H new ATOM 508 N LEU A 31 -19.941 21.709 -13.014 1.00 74.33 N ATOM 509 CA LEU A 31 -19.915 21.015 -14.297 1.00 63.31 C ATOM 510 C LEU A 31 -18.528 21.091 -14.929 1.00 34.43 C ATOM 511 O LEU A 31 -18.055 22.170 -15.284 1.00 23.01 O ATOM 512 CB LEU A 31 -20.953 21.615 -15.246 1.00 15.31 C ATOM 513 CG LEU A 31 -21.419 20.713 -16.390 1.00 3.43 C ATOM 514 CD1 LEU A 31 -21.681 19.303 -15.885 1.00 12.24 C ATOM 515 CD2 LEU A 31 -22.665 21.287 -17.048 1.00 31.21 C ATOM 0 H LEU A 31 -20.144 22.707 -13.078 1.00 74.33 H new ATOM 0 HA LEU A 31 -20.157 19.967 -14.120 1.00 63.31 H new ATOM 0 HB2 LEU A 31 -21.826 21.906 -14.661 1.00 15.31 H new ATOM 0 HB3 LEU A 31 -20.539 22.527 -15.675 1.00 15.31 H new ATOM 0 HG LEU A 31 -20.627 20.667 -17.137 1.00 3.43 H new ATOM 0 HD11 LEU A 31 -22.012 18.676 -16.713 1.00 12.24 H new ATOM 0 HD12 LEU A 31 -20.764 18.892 -15.462 1.00 12.24 H new ATOM 0 HD13 LEU A 31 -22.455 19.329 -15.118 1.00 12.24 H new ATOM 0 HD21 LEU A 31 -22.982 20.632 -17.860 1.00 31.21 H new ATOM 0 HD22 LEU A 31 -23.464 21.364 -16.310 1.00 31.21 H new ATOM 0 HD23 LEU A 31 -22.443 22.277 -17.446 1.00 31.21 H new ATOM 527 N VAL A 32 -17.883 19.937 -15.068 1.00 20.24 N ATOM 528 CA VAL A 32 -16.552 19.872 -15.660 1.00 32.23 C ATOM 529 C VAL A 32 -16.526 18.920 -16.850 1.00 31.40 C ATOM 530 O VAL A 32 -17.206 17.893 -16.853 1.00 65.21 O ATOM 531 CB VAL A 32 -15.501 19.417 -14.630 1.00 12.25 C ATOM 532 CG1 VAL A 32 -15.632 17.927 -14.356 1.00 24.34 C ATOM 533 CG2 VAL A 32 -14.100 19.758 -15.113 1.00 3.22 C ATOM 0 H VAL A 32 -18.261 19.035 -14.779 1.00 20.24 H new ATOM 0 HA VAL A 32 -16.307 20.879 -15.998 1.00 32.23 H new ATOM 0 HB VAL A 32 -15.678 19.950 -13.696 1.00 12.25 H new ATOM 0 HG11 VAL A 32 -14.881 17.624 -13.626 1.00 24.34 H new ATOM 0 HG12 VAL A 32 -16.626 17.715 -13.963 1.00 24.34 H new ATOM 0 HG13 VAL A 32 -15.482 17.372 -15.282 1.00 24.34 H new ATOM 0 HG21 VAL A 32 -13.370 19.430 -14.373 1.00 3.22 H new ATOM 0 HG22 VAL A 32 -13.909 19.254 -16.060 1.00 3.22 H new ATOM 0 HG23 VAL A 32 -14.015 20.836 -15.252 1.00 3.22 H new ATOM 543 N LYS A 33 -15.737 19.266 -17.861 1.00 2.51 N ATOM 544 CA LYS A 33 -15.619 18.443 -19.058 1.00 73.41 C ATOM 545 C LYS A 33 -14.419 17.507 -18.959 1.00 30.42 C ATOM 546 O LYS A 33 -13.847 17.328 -17.883 1.00 72.44 O ATOM 547 CB LYS A 33 -15.488 19.327 -20.300 1.00 53.11 C ATOM 548 CG LYS A 33 -14.294 20.264 -20.256 1.00 44.12 C ATOM 549 CD LYS A 33 -14.291 21.219 -21.438 1.00 5.42 C ATOM 550 CE LYS A 33 -15.209 22.408 -21.196 1.00 65.21 C ATOM 551 NZ LYS A 33 -15.080 23.435 -22.267 1.00 31.21 N ATOM 0 H LYS A 33 -15.169 20.113 -17.875 1.00 2.51 H new ATOM 0 HA LYS A 33 -16.523 17.839 -19.143 1.00 73.41 H new ATOM 0 HB2 LYS A 33 -15.408 18.691 -21.182 1.00 53.11 H new ATOM 0 HB3 LYS A 33 -16.398 19.916 -20.414 1.00 53.11 H new ATOM 0 HG2 LYS A 33 -14.311 20.834 -19.327 1.00 44.12 H new ATOM 0 HG3 LYS A 33 -13.373 19.681 -20.255 1.00 44.12 H new ATOM 0 HD2 LYS A 33 -13.276 21.573 -21.619 1.00 5.42 H new ATOM 0 HD3 LYS A 33 -14.609 20.689 -22.336 1.00 5.42 H new ATOM 0 HE2 LYS A 33 -16.242 22.065 -21.145 1.00 65.21 H new ATOM 0 HE3 LYS A 33 -14.974 22.858 -20.231 1.00 65.21 H new ATOM 0 HZ1 LYS A 33 -15.422 24.351 -21.913 1.00 31.21 H new ATOM 0 HZ2 LYS A 33 -14.082 23.523 -22.545 1.00 31.21 H new ATOM 0 HZ3 LYS A 33 -15.646 23.149 -23.092 1.00 31.21 H new ATOM 565 N TRP A 34 -14.042 16.914 -20.086 1.00 33.11 N ATOM 566 CA TRP A 34 -12.908 15.997 -20.125 1.00 54.22 C ATOM 567 C TRP A 34 -11.980 16.330 -21.288 1.00 23.33 C ATOM 568 O TRP A 34 -12.149 15.822 -22.396 1.00 75.43 O ATOM 569 CB TRP A 34 -13.398 14.553 -20.244 1.00 63.00 C ATOM 570 CG TRP A 34 -14.761 14.338 -19.659 1.00 62.42 C ATOM 571 CD1 TRP A 34 -15.143 14.560 -18.367 1.00 23.00 C ATOM 572 CD2 TRP A 34 -15.921 13.855 -20.345 1.00 52.43 C ATOM 573 NE1 TRP A 34 -16.471 14.245 -18.208 1.00 43.04 N ATOM 574 CE2 TRP A 34 -16.971 13.811 -19.407 1.00 53.34 C ATOM 575 CE3 TRP A 34 -16.176 13.459 -21.661 1.00 31.43 C ATOM 576 CZ2 TRP A 34 -18.253 13.385 -19.745 1.00 51.21 C ATOM 577 CZ3 TRP A 34 -17.449 13.036 -21.994 1.00 64.32 C ATOM 578 CH2 TRP A 34 -18.474 13.002 -21.040 1.00 53.31 C ATOM 0 H TRP A 34 -14.504 17.051 -20.985 1.00 33.11 H new ATOM 0 HA TRP A 34 -12.350 16.108 -19.196 1.00 54.22 H new ATOM 0 HB2 TRP A 34 -13.413 14.267 -21.296 1.00 63.00 H new ATOM 0 HB3 TRP A 34 -12.688 13.894 -19.745 1.00 63.00 H new ATOM 0 HD1 TRP A 34 -14.496 14.929 -17.585 1.00 23.00 H new ATOM 0 HE1 TRP A 34 -16.999 14.322 -17.338 1.00 43.04 H new ATOM 0 HE3 TRP A 34 -15.393 13.483 -22.404 1.00 31.43 H new ATOM 0 HZ2 TRP A 34 -19.045 13.358 -19.011 1.00 51.21 H new ATOM 0 HZ3 TRP A 34 -17.657 12.726 -23.008 1.00 64.32 H new ATOM 0 HH2 TRP A 34 -19.458 12.667 -21.332 1.00 53.31 H new ATOM 754 N GLU A 45 -20.445 17.378 -10.972 1.00 34.41 N ATOM 755 CA GLU A 45 -19.779 16.953 -9.746 1.00 54.40 C ATOM 756 C GLU A 45 -19.999 17.969 -8.628 1.00 71.42 C ATOM 757 O GLU A 45 -19.666 19.146 -8.768 1.00 21.01 O ATOM 758 CB GLU A 45 -18.281 16.766 -9.992 1.00 61.22 C ATOM 759 CG GLU A 45 -17.954 15.575 -10.877 1.00 62.22 C ATOM 760 CD GLU A 45 -17.373 14.411 -10.098 1.00 4.11 C ATOM 761 OE1 GLU A 45 -16.450 14.640 -9.289 1.00 3.13 O ATOM 762 OE2 GLU A 45 -17.842 13.271 -10.298 1.00 23.14 O ATOM 0 HA GLU A 45 -20.211 16.001 -9.439 1.00 54.40 H new ATOM 0 HB2 GLU A 45 -17.881 17.670 -10.451 1.00 61.22 H new ATOM 0 HB3 GLU A 45 -17.776 16.645 -9.034 1.00 61.22 H new ATOM 0 HG2 GLU A 45 -18.859 15.249 -11.389 1.00 62.22 H new ATOM 0 HG3 GLU A 45 -17.245 15.882 -11.646 1.00 62.22 H new ATOM 769 N THR A 46 -20.563 17.504 -7.517 1.00 54.45 N ATOM 770 CA THR A 46 -20.830 18.370 -6.376 1.00 1.40 C ATOM 771 C THR A 46 -19.636 19.270 -6.078 1.00 11.20 C ATOM 772 O THR A 46 -18.491 18.904 -6.340 1.00 30.32 O ATOM 773 CB THR A 46 -21.168 17.551 -5.116 1.00 40.11 C ATOM 774 OG1 THR A 46 -20.653 16.221 -5.244 1.00 4.34 O ATOM 775 CG2 THR A 46 -22.672 17.498 -4.892 1.00 43.44 C ATOM 0 H THR A 46 -20.843 16.532 -7.384 1.00 54.45 H new ATOM 0 HA THR A 46 -21.689 18.986 -6.641 1.00 1.40 H new ATOM 0 HB THR A 46 -20.706 18.039 -4.258 1.00 40.11 H new ATOM 0 HG1 THR A 46 -20.870 15.707 -4.438 1.00 4.34 H new ATOM 0 HG21 THR A 46 -22.886 16.914 -3.997 1.00 43.44 H new ATOM 0 HG22 THR A 46 -23.057 18.510 -4.766 1.00 43.44 H new ATOM 0 HG23 THR A 46 -23.152 17.032 -5.752 1.00 43.44 H new ATOM 783 N GLU A 47 -19.912 20.449 -5.528 1.00 62.14 N ATOM 784 CA GLU A 47 -18.859 21.401 -5.195 1.00 65.32 C ATOM 785 C GLU A 47 -17.864 20.790 -4.212 1.00 32.30 C ATOM 786 O GLU A 47 -16.711 21.213 -4.136 1.00 25.41 O ATOM 787 CB GLU A 47 -19.462 22.675 -4.602 1.00 4.54 C ATOM 788 CG GLU A 47 -18.457 23.531 -3.849 1.00 24.25 C ATOM 789 CD GLU A 47 -19.061 24.822 -3.331 1.00 61.15 C ATOM 790 OE1 GLU A 47 -20.256 24.813 -2.969 1.00 52.54 O ATOM 791 OE2 GLU A 47 -18.339 25.840 -3.289 1.00 54.10 O ATOM 0 H GLU A 47 -20.855 20.767 -5.304 1.00 62.14 H new ATOM 0 HA GLU A 47 -18.328 21.653 -6.113 1.00 65.32 H new ATOM 0 HB2 GLU A 47 -19.901 23.267 -5.405 1.00 4.54 H new ATOM 0 HB3 GLU A 47 -20.273 22.403 -3.926 1.00 4.54 H new ATOM 0 HG2 GLU A 47 -18.055 22.961 -3.011 1.00 24.25 H new ATOM 0 HG3 GLU A 47 -17.620 23.764 -4.507 1.00 24.25 H new ATOM 798 N ASP A 48 -18.320 19.793 -3.461 1.00 53.31 N ATOM 799 CA ASP A 48 -17.472 19.123 -2.483 1.00 21.14 C ATOM 800 C ASP A 48 -16.843 17.867 -3.078 1.00 74.11 C ATOM 801 O ASP A 48 -16.095 17.157 -2.406 1.00 42.12 O ATOM 802 CB ASP A 48 -18.282 18.761 -1.236 1.00 43.34 C ATOM 803 CG ASP A 48 -18.064 19.741 -0.100 1.00 61.01 C ATOM 804 OD1 ASP A 48 -17.103 19.547 0.674 1.00 54.32 O ATOM 805 OD2 ASP A 48 -18.855 20.701 0.016 1.00 64.10 O ATOM 0 H ASP A 48 -19.272 19.431 -3.511 1.00 53.31 H new ATOM 0 HA ASP A 48 -16.673 19.809 -2.202 1.00 21.14 H new ATOM 0 HB2 ASP A 48 -19.342 18.733 -1.490 1.00 43.34 H new ATOM 0 HB3 ASP A 48 -18.007 17.759 -0.906 1.00 43.34 H new ATOM 810 N ASP A 49 -17.154 17.598 -4.341 1.00 42.55 N ATOM 811 CA ASP A 49 -16.620 16.428 -5.028 1.00 25.01 C ATOM 812 C ASP A 49 -15.839 16.837 -6.273 1.00 52.32 C ATOM 813 O ASP A 49 -15.204 16.005 -6.921 1.00 30.20 O ATOM 814 CB ASP A 49 -17.752 15.474 -5.411 1.00 61.02 C ATOM 815 CG ASP A 49 -17.294 14.030 -5.482 1.00 10.54 C ATOM 816 OD1 ASP A 49 -16.557 13.596 -4.571 1.00 52.32 O ATOM 817 OD2 ASP A 49 -17.673 13.335 -6.447 1.00 31.45 O ATOM 0 H ASP A 49 -17.774 18.175 -4.910 1.00 42.55 H new ATOM 0 HA ASP A 49 -15.940 15.917 -4.347 1.00 25.01 H new ATOM 0 HB2 ASP A 49 -18.558 15.561 -4.683 1.00 61.02 H new ATOM 0 HB3 ASP A 49 -18.161 15.770 -6.377 1.00 61.02 H new ATOM 822 N ILE A 50 -15.893 18.124 -6.602 1.00 64.53 N ATOM 823 CA ILE A 50 -15.191 18.643 -7.770 1.00 22.44 C ATOM 824 C ILE A 50 -13.855 19.265 -7.377 1.00 32.54 C ATOM 825 O ILE A 50 -12.887 19.213 -8.136 1.00 34.42 O ATOM 826 CB ILE A 50 -16.035 19.695 -8.512 1.00 74.35 C ATOM 827 CG1 ILE A 50 -15.332 20.129 -9.800 1.00 4.13 C ATOM 828 CG2 ILE A 50 -16.297 20.894 -7.614 1.00 44.53 C ATOM 829 CD1 ILE A 50 -16.028 19.659 -11.057 1.00 62.55 C ATOM 0 H ILE A 50 -16.415 18.826 -6.077 1.00 64.53 H new ATOM 0 HA ILE A 50 -15.014 17.797 -8.434 1.00 22.44 H new ATOM 0 HB ILE A 50 -16.994 19.249 -8.777 1.00 74.35 H new ATOM 0 HG12 ILE A 50 -15.263 21.217 -9.818 1.00 4.13 H new ATOM 0 HG13 ILE A 50 -14.312 19.745 -9.794 1.00 4.13 H new ATOM 0 HG21 ILE A 50 -16.895 21.629 -8.153 1.00 44.53 H new ATOM 0 HG22 ILE A 50 -16.836 20.571 -6.723 1.00 44.53 H new ATOM 0 HG23 ILE A 50 -15.348 21.343 -7.321 1.00 44.53 H new ATOM 0 HD11 ILE A 50 -15.474 20.003 -11.930 1.00 62.55 H new ATOM 0 HD12 ILE A 50 -16.073 18.570 -11.062 1.00 62.55 H new ATOM 0 HD13 ILE A 50 -17.039 20.064 -11.086 1.00 62.55 H new ATOM 841 N ARG A 51 -13.810 19.851 -6.185 1.00 24.01 N ATOM 842 CA ARG A 51 -12.592 20.482 -5.690 1.00 53.52 C ATOM 843 C ARG A 51 -11.624 19.440 -5.139 1.00 60.34 C ATOM 844 O ARG A 51 -10.434 19.708 -4.973 1.00 24.22 O ATOM 845 CB ARG A 51 -12.928 21.506 -4.604 1.00 34.11 C ATOM 846 CG ARG A 51 -12.902 20.932 -3.197 1.00 32.51 C ATOM 847 CD ARG A 51 -14.040 19.947 -2.976 1.00 11.33 C ATOM 848 NE ARG A 51 -13.860 19.168 -1.754 1.00 63.31 N ATOM 849 CZ ARG A 51 -13.978 19.677 -0.533 1.00 3.10 C ATOM 850 NH1 ARG A 51 -14.275 20.959 -0.372 1.00 2.22 N ATOM 851 NH2 ARG A 51 -13.799 18.904 0.530 1.00 23.51 N ATOM 0 H ARG A 51 -14.602 19.902 -5.544 1.00 24.01 H new ATOM 0 HA ARG A 51 -12.112 20.992 -6.525 1.00 53.52 H new ATOM 0 HB2 ARG A 51 -12.219 22.332 -4.664 1.00 34.11 H new ATOM 0 HB3 ARG A 51 -13.917 21.920 -4.800 1.00 34.11 H new ATOM 0 HG2 ARG A 51 -11.949 20.433 -3.024 1.00 32.51 H new ATOM 0 HG3 ARG A 51 -12.974 21.742 -2.471 1.00 32.51 H new ATOM 0 HD2 ARG A 51 -14.984 20.489 -2.924 1.00 11.33 H new ATOM 0 HD3 ARG A 51 -14.106 19.272 -3.830 1.00 11.33 H new ATOM 0 HE ARG A 51 -13.631 18.178 -1.843 1.00 63.31 H new ATOM 0 HH11 ARG A 51 -14.413 21.557 -1.187 1.00 2.22 H new ATOM 0 HH12 ARG A 51 -14.365 21.348 0.567 1.00 2.22 H new ATOM 0 HH21 ARG A 51 -13.570 17.917 0.410 1.00 23.51 H new ATOM 0 HH22 ARG A 51 -13.890 19.296 1.467 1.00 23.51 H new ATOM 865 N THR A 52 -12.143 18.248 -4.857 1.00 44.45 N ATOM 866 CA THR A 52 -11.326 17.166 -4.324 1.00 65.11 C ATOM 867 C THR A 52 -10.699 16.345 -5.446 1.00 15.41 C ATOM 868 O THR A 52 -9.596 15.818 -5.302 1.00 73.24 O ATOM 869 CB THR A 52 -12.151 16.232 -3.420 1.00 34.24 C ATOM 870 OG1 THR A 52 -11.311 15.208 -2.875 1.00 72.15 O ATOM 871 CG2 THR A 52 -13.294 15.597 -4.197 1.00 73.03 C ATOM 0 H THR A 52 -13.126 18.009 -4.989 1.00 44.45 H new ATOM 0 HA THR A 52 -10.537 17.629 -3.732 1.00 65.11 H new ATOM 0 HB THR A 52 -12.570 16.827 -2.609 1.00 34.24 H new ATOM 0 HG1 THR A 52 -11.844 14.620 -2.300 1.00 72.15 H new ATOM 0 HG21 THR A 52 -13.862 14.941 -3.537 1.00 73.03 H new ATOM 0 HG22 THR A 52 -13.948 16.378 -4.585 1.00 73.03 H new ATOM 0 HG23 THR A 52 -12.891 15.016 -5.027 1.00 73.03 H new ATOM 879 N LYS A 53 -11.410 16.242 -6.564 1.00 62.30 N ATOM 880 CA LYS A 53 -10.923 15.487 -7.713 1.00 34.22 C ATOM 881 C LYS A 53 -10.378 16.422 -8.787 1.00 42.20 C ATOM 882 O LYS A 53 -9.457 16.067 -9.523 1.00 41.42 O ATOM 883 CB LYS A 53 -12.046 14.624 -8.295 1.00 2.44 C ATOM 884 CG LYS A 53 -12.870 13.907 -7.240 1.00 75.10 C ATOM 885 CD LYS A 53 -11.997 13.058 -6.331 1.00 51.51 C ATOM 886 CE LYS A 53 -12.835 12.174 -5.420 1.00 5.42 C ATOM 887 NZ LYS A 53 -12.324 12.179 -4.021 1.00 33.12 N ATOM 0 H LYS A 53 -12.325 16.672 -6.699 1.00 62.30 H new ATOM 0 HA LYS A 53 -10.114 14.840 -7.375 1.00 34.22 H new ATOM 0 HB2 LYS A 53 -12.705 15.254 -8.892 1.00 2.44 H new ATOM 0 HB3 LYS A 53 -11.613 13.886 -8.970 1.00 2.44 H new ATOM 0 HG2 LYS A 53 -13.414 14.639 -6.643 1.00 75.10 H new ATOM 0 HG3 LYS A 53 -13.614 13.275 -7.726 1.00 75.10 H new ATOM 0 HD2 LYS A 53 -11.337 12.437 -6.936 1.00 51.51 H new ATOM 0 HD3 LYS A 53 -11.361 13.705 -5.727 1.00 51.51 H new ATOM 0 HE2 LYS A 53 -13.869 12.518 -5.430 1.00 5.42 H new ATOM 0 HE3 LYS A 53 -12.835 11.154 -5.803 1.00 5.42 H new ATOM 0 HZ1 LYS A 53 -12.734 11.378 -3.499 1.00 33.12 H new ATOM 0 HZ2 LYS A 53 -11.288 12.092 -4.030 1.00 33.12 H new ATOM 0 HZ3 LYS A 53 -12.593 13.070 -3.556 1.00 33.12 H new ATOM 901 N TYR A 54 -10.950 17.618 -8.870 1.00 74.22 N ATOM 902 CA TYR A 54 -10.522 18.604 -9.855 1.00 62.31 C ATOM 903 C TYR A 54 -10.211 19.940 -9.188 1.00 45.24 C ATOM 904 O TYR A 54 -10.398 21.002 -9.781 1.00 73.45 O ATOM 905 CB TYR A 54 -11.602 18.793 -10.922 1.00 24.41 C ATOM 906 CG TYR A 54 -12.235 17.498 -11.378 1.00 33.31 C ATOM 907 CD1 TYR A 54 -11.533 16.599 -12.172 1.00 12.33 C ATOM 908 CD2 TYR A 54 -13.536 17.172 -11.014 1.00 12.41 C ATOM 909 CE1 TYR A 54 -12.109 15.416 -12.591 1.00 64.41 C ATOM 910 CE2 TYR A 54 -14.119 15.990 -11.427 1.00 53.25 C ATOM 911 CZ TYR A 54 -13.402 15.115 -12.216 1.00 43.43 C ATOM 912 OH TYR A 54 -13.978 13.937 -12.631 1.00 20.41 O ATOM 0 H TYR A 54 -11.712 17.928 -8.267 1.00 74.22 H new ATOM 0 HA TYR A 54 -9.613 18.235 -10.330 1.00 62.31 H new ATOM 0 HB2 TYR A 54 -12.379 19.449 -10.529 1.00 24.41 H new ATOM 0 HB3 TYR A 54 -11.165 19.298 -11.784 1.00 24.41 H new ATOM 0 HD1 TYR A 54 -10.520 16.830 -12.466 1.00 12.33 H new ATOM 0 HD2 TYR A 54 -14.101 17.855 -10.397 1.00 12.41 H new ATOM 0 HE1 TYR A 54 -11.550 14.730 -13.209 1.00 64.41 H new ATOM 0 HE2 TYR A 54 -15.131 15.752 -11.134 1.00 53.25 H new ATOM 0 HH TYR A 54 -14.891 13.878 -12.279 1.00 20.41 H new ATOM 922 N GLY A 55 -9.732 19.879 -7.949 1.00 71.12 N ATOM 923 CA GLY A 55 -9.401 21.090 -7.221 1.00 74.20 C ATOM 924 C GLY A 55 -8.453 21.988 -7.990 1.00 22.01 C ATOM 925 O GLY A 55 -8.360 23.184 -7.715 1.00 53.52 O ATOM 0 H GLY A 55 -9.567 19.013 -7.437 1.00 71.12 H new ATOM 0 HA2 GLY A 55 -10.316 21.639 -6.999 1.00 74.20 H new ATOM 0 HA3 GLY A 55 -8.949 20.824 -6.265 1.00 74.20 H new ATOM 929 N ASP A 56 -7.745 21.410 -8.954 1.00 51.44 N ATOM 930 CA ASP A 56 -6.798 22.167 -9.765 1.00 62.42 C ATOM 931 C ASP A 56 -7.513 23.247 -10.570 1.00 70.05 C ATOM 932 O ASP A 56 -7.142 24.420 -10.522 1.00 44.53 O ATOM 933 CB ASP A 56 -6.038 21.230 -10.706 1.00 52.44 C ATOM 934 CG ASP A 56 -5.347 21.976 -11.831 1.00 22.01 C ATOM 935 OD1 ASP A 56 -4.794 23.064 -11.569 1.00 12.54 O ATOM 936 OD2 ASP A 56 -5.359 21.471 -12.973 1.00 40.44 O ATOM 0 H ASP A 56 -7.809 20.420 -9.193 1.00 51.44 H new ATOM 0 HA ASP A 56 -6.088 22.651 -9.094 1.00 62.42 H new ATOM 0 HB2 ASP A 56 -5.297 20.670 -10.136 1.00 52.44 H new ATOM 0 HB3 ASP A 56 -6.731 20.503 -11.128 1.00 52.44 H new ATOM 941 N LEU A 57 -8.540 22.844 -11.311 1.00 24.42 N ATOM 942 CA LEU A 57 -9.307 23.777 -12.128 1.00 40.01 C ATOM 943 C LEU A 57 -10.361 24.494 -11.291 1.00 51.40 C ATOM 944 O LEU A 57 -10.711 25.643 -11.565 1.00 21.51 O ATOM 945 CB LEU A 57 -9.977 23.038 -13.288 1.00 45.43 C ATOM 946 CG LEU A 57 -10.362 21.583 -13.024 1.00 30.50 C ATOM 947 CD1 LEU A 57 -11.652 21.232 -13.749 1.00 62.33 C ATOM 948 CD2 LEU A 57 -9.238 20.648 -13.448 1.00 34.12 C ATOM 0 H LEU A 57 -8.860 21.877 -11.362 1.00 24.42 H new ATOM 0 HA LEU A 57 -8.619 24.522 -12.528 1.00 40.01 H new ATOM 0 HB2 LEU A 57 -10.876 23.585 -13.570 1.00 45.43 H new ATOM 0 HB3 LEU A 57 -9.305 23.065 -14.146 1.00 45.43 H new ATOM 0 HG LEU A 57 -10.526 21.459 -11.954 1.00 30.50 H new ATOM 0 HD11 LEU A 57 -11.910 20.192 -13.549 1.00 62.33 H new ATOM 0 HD12 LEU A 57 -12.455 21.879 -13.397 1.00 62.33 H new ATOM 0 HD13 LEU A 57 -11.517 21.373 -14.821 1.00 62.33 H new ATOM 0 HD21 LEU A 57 -9.530 19.616 -13.253 1.00 34.12 H new ATOM 0 HD22 LEU A 57 -9.042 20.774 -14.513 1.00 34.12 H new ATOM 0 HD23 LEU A 57 -8.336 20.883 -12.883 1.00 34.12 H new ATOM 960 N VAL A 58 -10.863 23.810 -10.268 1.00 1.34 N ATOM 961 CA VAL A 58 -11.875 24.383 -9.388 1.00 3.02 C ATOM 962 C VAL A 58 -11.414 25.720 -8.818 1.00 33.00 C ATOM 963 O VAL A 58 -12.194 26.668 -8.723 1.00 73.25 O ATOM 964 CB VAL A 58 -12.212 23.431 -8.225 1.00 63.42 C ATOM 965 CG1 VAL A 58 -13.143 24.109 -7.232 1.00 21.30 C ATOM 966 CG2 VAL A 58 -12.827 22.144 -8.753 1.00 35.51 C ATOM 0 H VAL A 58 -10.586 22.858 -10.028 1.00 1.34 H new ATOM 0 HA VAL A 58 -12.769 24.537 -9.992 1.00 3.02 H new ATOM 0 HB VAL A 58 -11.288 23.179 -7.705 1.00 63.42 H new ATOM 0 HG11 VAL A 58 -13.370 23.421 -6.418 1.00 21.30 H new ATOM 0 HG12 VAL A 58 -12.660 25.000 -6.830 1.00 21.30 H new ATOM 0 HG13 VAL A 58 -14.067 24.393 -7.735 1.00 21.30 H new ATOM 0 HG21 VAL A 58 -13.059 21.483 -7.918 1.00 35.51 H new ATOM 0 HG22 VAL A 58 -13.742 22.375 -9.298 1.00 35.51 H new ATOM 0 HG23 VAL A 58 -12.121 21.651 -9.421 1.00 35.51 H new ATOM 976 N ASP A 59 -10.143 25.789 -8.440 1.00 3.11 N ATOM 977 CA ASP A 59 -9.577 27.011 -7.880 1.00 43.13 C ATOM 978 C ASP A 59 -9.225 28.003 -8.985 1.00 34.20 C ATOM 979 O ASP A 59 -8.691 29.079 -8.719 1.00 44.43 O ATOM 980 CB ASP A 59 -8.332 26.689 -7.052 1.00 1.20 C ATOM 981 CG ASP A 59 -8.566 26.864 -5.564 1.00 65.42 C ATOM 982 OD1 ASP A 59 -9.445 26.167 -5.017 1.00 13.14 O ATOM 983 OD2 ASP A 59 -7.869 27.697 -4.948 1.00 11.24 O ATOM 0 H ASP A 59 -9.485 25.013 -8.511 1.00 3.11 H new ATOM 0 HA ASP A 59 -10.327 27.466 -7.233 1.00 43.13 H new ATOM 0 HB2 ASP A 59 -8.023 25.663 -7.250 1.00 1.20 H new ATOM 0 HB3 ASP A 59 -7.513 27.335 -7.367 1.00 1.20 H new ATOM 988 N ASP A 60 -9.529 27.632 -10.224 1.00 64.00 N ATOM 989 CA ASP A 60 -9.245 28.489 -11.370 1.00 21.34 C ATOM 990 C ASP A 60 -10.537 29.010 -11.991 1.00 43.50 C ATOM 991 O ASP A 60 -10.525 29.979 -12.751 1.00 73.00 O ATOM 992 CB ASP A 60 -8.433 27.724 -12.416 1.00 51.45 C ATOM 993 CG ASP A 60 -7.007 28.228 -12.525 1.00 13.44 C ATOM 994 OD1 ASP A 60 -6.806 29.459 -12.456 1.00 1.14 O ATOM 995 OD2 ASP A 60 -6.093 27.392 -12.677 1.00 41.05 O ATOM 0 H ASP A 60 -9.972 26.744 -10.461 1.00 64.00 H new ATOM 0 HA ASP A 60 -8.662 29.341 -11.021 1.00 21.34 H new ATOM 0 HB2 ASP A 60 -8.422 26.665 -12.160 1.00 51.45 H new ATOM 0 HB3 ASP A 60 -8.921 27.812 -13.386 1.00 51.45 H new ATOM 1000 N PHE A 61 -11.649 28.361 -11.664 1.00 11.44 N ATOM 1001 CA PHE A 61 -12.949 28.758 -12.191 1.00 53.42 C ATOM 1002 C PHE A 61 -13.737 29.555 -11.155 1.00 4.12 C ATOM 1003 O PHE A 61 -14.022 30.736 -11.351 1.00 61.21 O ATOM 1004 CB PHE A 61 -13.748 27.525 -12.618 1.00 14.33 C ATOM 1005 CG PHE A 61 -15.158 27.838 -13.031 1.00 33.04 C ATOM 1006 CD1 PHE A 61 -15.437 28.275 -14.316 1.00 33.34 C ATOM 1007 CD2 PHE A 61 -16.205 27.696 -12.133 1.00 64.34 C ATOM 1008 CE1 PHE A 61 -16.734 28.563 -14.699 1.00 24.11 C ATOM 1009 CE2 PHE A 61 -17.503 27.982 -12.511 1.00 61.02 C ATOM 1010 CZ PHE A 61 -17.768 28.417 -13.795 1.00 44.30 C ATOM 0 H PHE A 61 -11.676 27.557 -11.036 1.00 11.44 H new ATOM 0 HA PHE A 61 -12.781 29.393 -13.061 1.00 53.42 H new ATOM 0 HB2 PHE A 61 -13.234 27.038 -13.447 1.00 14.33 H new ATOM 0 HB3 PHE A 61 -13.769 26.812 -11.794 1.00 14.33 H new ATOM 0 HD1 PHE A 61 -14.632 28.392 -15.027 1.00 33.34 H new ATOM 0 HD2 PHE A 61 -16.004 27.358 -11.127 1.00 64.34 H new ATOM 0 HE1 PHE A 61 -16.938 28.902 -15.704 1.00 24.11 H new ATOM 0 HE2 PHE A 61 -18.310 27.865 -11.803 1.00 61.02 H new ATOM 0 HZ PHE A 61 -18.782 28.643 -14.091 1.00 44.30 H new