USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=8 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 53 LYS NZ :NH3+ -177:sc= 0.744 (180deg=0.733) USER MOD Set 1.2: A 54 TYR OH : rot 156:sc= 0.0089 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.0126 X(o=-0.013,f=0) USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.015 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 33:sc= 0.201 USER MOD Single : A 33 LYS NZ :NH3+ -178:sc= -0.318 (180deg=-0.352) USER MOD Single : A 46 THR OG1 : rot -172:sc= -1.73 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 247 N GLU A 16 -9.663 18.857 -18.847 1.00 54.44 N ATOM 248 CA GLU A 16 -9.293 20.172 -19.357 1.00 52.44 C ATOM 249 C GLU A 16 -9.462 21.241 -18.281 1.00 33.20 C ATOM 250 O GLU A 16 -8.483 21.803 -17.790 1.00 51.14 O ATOM 251 CB GLU A 16 -10.141 20.527 -20.581 1.00 31.32 C ATOM 252 CG GLU A 16 -9.320 20.908 -21.801 1.00 3.32 C ATOM 253 CD GLU A 16 -8.818 22.338 -21.742 1.00 62.03 C ATOM 254 OE1 GLU A 16 -9.247 23.081 -20.835 1.00 42.34 O ATOM 255 OE2 GLU A 16 -7.995 22.713 -22.604 1.00 53.01 O ATOM 0 HA GLU A 16 -8.243 20.137 -19.649 1.00 52.44 H new ATOM 0 HB2 GLU A 16 -10.776 19.677 -20.832 1.00 31.32 H new ATOM 0 HB3 GLU A 16 -10.803 21.355 -20.326 1.00 31.32 H new ATOM 0 HG2 GLU A 16 -8.470 20.232 -21.888 1.00 3.32 H new ATOM 0 HG3 GLU A 16 -9.925 20.776 -22.698 1.00 3.32 H new ATOM 262 N ARG A 17 -10.711 21.516 -17.919 1.00 73.44 N ATOM 263 CA ARG A 17 -11.010 22.517 -16.903 1.00 43.31 C ATOM 264 C ARG A 17 -12.503 22.547 -16.591 1.00 21.35 C ATOM 265 O ARG A 17 -13.313 21.986 -17.329 1.00 63.33 O ATOM 266 CB ARG A 17 -10.548 23.900 -17.368 1.00 23.41 C ATOM 267 CG ARG A 17 -11.597 24.656 -18.165 1.00 55.32 C ATOM 268 CD ARG A 17 -12.022 23.882 -19.403 1.00 34.21 C ATOM 269 NE ARG A 17 -12.223 24.757 -20.554 1.00 54.43 N ATOM 270 CZ ARG A 17 -13.208 25.645 -20.639 1.00 42.15 C ATOM 271 NH1 ARG A 17 -14.076 25.774 -19.646 1.00 12.41 N ATOM 272 NH2 ARG A 17 -13.325 26.406 -21.720 1.00 41.21 N ATOM 0 H ARG A 17 -11.532 21.059 -18.315 1.00 73.44 H new ATOM 0 HA ARG A 17 -10.472 22.247 -15.994 1.00 43.31 H new ATOM 0 HB2 ARG A 17 -10.269 24.493 -16.497 1.00 23.41 H new ATOM 0 HB3 ARG A 17 -9.651 23.788 -17.978 1.00 23.41 H new ATOM 0 HG2 ARG A 17 -12.467 24.845 -17.536 1.00 55.32 H new ATOM 0 HG3 ARG A 17 -11.201 25.627 -18.460 1.00 55.32 H new ATOM 0 HD2 ARG A 17 -11.263 23.137 -19.643 1.00 34.21 H new ATOM 0 HD3 ARG A 17 -12.945 23.341 -19.193 1.00 34.21 H new ATOM 0 HE ARG A 17 -11.572 24.683 -21.336 1.00 54.43 H new ATOM 0 HH11 ARG A 17 -13.989 25.191 -18.814 1.00 12.41 H new ATOM 0 HH12 ARG A 17 -14.831 26.456 -19.714 1.00 12.41 H new ATOM 0 HH21 ARG A 17 -12.659 26.309 -22.486 1.00 41.21 H new ATOM 0 HH22 ARG A 17 -14.081 27.087 -21.785 1.00 41.21 H new ATOM 286 N ILE A 18 -12.859 23.203 -15.492 1.00 13.42 N ATOM 287 CA ILE A 18 -14.254 23.306 -15.082 1.00 54.05 C ATOM 288 C ILE A 18 -15.028 24.248 -15.998 1.00 52.33 C ATOM 289 O ILE A 18 -14.795 25.457 -16.004 1.00 2.04 O ATOM 290 CB ILE A 18 -14.380 23.802 -13.630 1.00 1.21 C ATOM 291 CG1 ILE A 18 -13.537 22.932 -12.696 1.00 22.31 C ATOM 292 CG2 ILE A 18 -15.837 23.800 -13.193 1.00 73.43 C ATOM 293 CD1 ILE A 18 -14.228 21.654 -12.273 1.00 3.20 C ATOM 0 H ILE A 18 -12.201 23.671 -14.869 1.00 13.42 H new ATOM 0 HA ILE A 18 -14.678 22.304 -15.153 1.00 54.05 H new ATOM 0 HB ILE A 18 -14.007 24.825 -13.578 1.00 1.21 H new ATOM 0 HG12 ILE A 18 -12.600 22.681 -13.193 1.00 22.31 H new ATOM 0 HG13 ILE A 18 -13.282 23.509 -11.807 1.00 22.31 H new ATOM 0 HG21 ILE A 18 -15.909 24.153 -12.164 1.00 73.43 H new ATOM 0 HG22 ILE A 18 -16.413 24.458 -13.844 1.00 73.43 H new ATOM 0 HG23 ILE A 18 -16.235 22.787 -13.257 1.00 73.43 H new ATOM 0 HD11 ILE A 18 -13.572 21.087 -11.612 1.00 3.20 H new ATOM 0 HD12 ILE A 18 -15.151 21.897 -11.747 1.00 3.20 H new ATOM 0 HD13 ILE A 18 -14.459 21.056 -13.155 1.00 3.20 H new ATOM 305 N VAL A 19 -15.952 23.687 -16.772 1.00 33.25 N ATOM 306 CA VAL A 19 -16.764 24.477 -17.690 1.00 24.11 C ATOM 307 C VAL A 19 -17.579 25.524 -16.941 1.00 15.34 C ATOM 308 O VAL A 19 -17.543 26.709 -17.274 1.00 34.13 O ATOM 309 CB VAL A 19 -17.719 23.585 -18.505 1.00 24.41 C ATOM 310 CG1 VAL A 19 -18.329 24.368 -19.657 1.00 65.13 C ATOM 311 CG2 VAL A 19 -16.989 22.351 -19.015 1.00 33.11 C ATOM 0 H VAL A 19 -16.157 22.688 -16.781 1.00 33.25 H new ATOM 0 HA VAL A 19 -16.075 24.976 -18.372 1.00 24.11 H new ATOM 0 HB VAL A 19 -18.528 23.257 -17.852 1.00 24.41 H new ATOM 0 HG11 VAL A 19 -19.001 23.721 -20.221 1.00 65.13 H new ATOM 0 HG12 VAL A 19 -18.888 25.217 -19.264 1.00 65.13 H new ATOM 0 HG13 VAL A 19 -17.536 24.728 -20.313 1.00 65.13 H new ATOM 0 HG21 VAL A 19 -17.678 21.732 -19.589 1.00 33.11 H new ATOM 0 HG22 VAL A 19 -16.159 22.657 -19.652 1.00 33.11 H new ATOM 0 HG23 VAL A 19 -16.606 21.780 -18.170 1.00 33.11 H new ATOM 321 N ARG A 20 -18.314 25.080 -15.927 1.00 35.54 N ATOM 322 CA ARG A 20 -19.140 25.979 -15.130 1.00 35.53 C ATOM 323 C ARG A 20 -19.619 25.290 -13.855 1.00 14.21 C ATOM 324 O ARG A 20 -19.172 24.192 -13.523 1.00 41.23 O ATOM 325 CB ARG A 20 -20.342 26.459 -15.945 1.00 75.52 C ATOM 326 CG ARG A 20 -21.249 25.332 -16.414 1.00 51.33 C ATOM 327 CD ARG A 20 -21.099 25.081 -17.907 1.00 24.15 C ATOM 328 NE ARG A 20 -21.977 25.939 -18.697 1.00 72.54 N ATOM 329 CZ ARG A 20 -23.301 25.830 -18.702 1.00 31.15 C ATOM 330 NH1 ARG A 20 -23.896 24.905 -17.961 1.00 11.35 N ATOM 331 NH2 ARG A 20 -24.033 26.648 -19.448 1.00 22.53 N ATOM 0 H ARG A 20 -18.354 24.103 -15.638 1.00 35.54 H new ATOM 0 HA ARG A 20 -18.532 26.839 -14.851 1.00 35.53 H new ATOM 0 HB2 ARG A 20 -20.924 27.156 -15.342 1.00 75.52 H new ATOM 0 HB3 ARG A 20 -19.984 27.011 -16.814 1.00 75.52 H new ATOM 0 HG2 ARG A 20 -21.012 24.421 -15.865 1.00 51.33 H new ATOM 0 HG3 ARG A 20 -22.286 25.580 -16.188 1.00 51.33 H new ATOM 0 HD2 ARG A 20 -20.064 25.253 -18.201 1.00 24.15 H new ATOM 0 HD3 ARG A 20 -21.323 24.036 -18.123 1.00 24.15 H new ATOM 0 HE ARG A 20 -21.551 26.662 -19.277 1.00 72.54 H new ATOM 0 HH11 ARG A 20 -23.337 24.275 -17.385 1.00 11.35 H new ATOM 0 HH12 ARG A 20 -24.913 24.823 -17.967 1.00 11.35 H new ATOM 0 HH21 ARG A 20 -23.579 27.361 -20.018 1.00 22.53 H new ATOM 0 HH22 ARG A 20 -25.049 26.563 -19.451 1.00 22.53 H new ATOM 345 N LYS A 21 -20.532 25.943 -13.143 1.00 43.20 N ATOM 346 CA LYS A 21 -21.073 25.395 -11.905 1.00 2.41 C ATOM 347 C LYS A 21 -22.452 25.977 -11.610 1.00 21.43 C ATOM 348 O LYS A 21 -22.806 27.045 -12.108 1.00 14.22 O ATOM 349 CB LYS A 21 -20.126 25.684 -10.738 1.00 45.43 C ATOM 350 CG LYS A 21 -20.070 27.152 -10.349 1.00 63.52 C ATOM 351 CD LYS A 21 -19.414 27.344 -8.992 1.00 70.00 C ATOM 352 CE LYS A 21 -20.130 28.406 -8.173 1.00 14.45 C ATOM 353 NZ LYS A 21 -19.237 29.012 -7.147 1.00 23.13 N ATOM 0 H LYS A 21 -20.913 26.853 -13.403 1.00 43.20 H new ATOM 0 HA LYS A 21 -21.171 24.316 -12.027 1.00 2.41 H new ATOM 0 HB2 LYS A 21 -20.440 25.099 -9.873 1.00 45.43 H new ATOM 0 HB3 LYS A 21 -19.123 25.348 -11.003 1.00 45.43 H new ATOM 0 HG2 LYS A 21 -19.515 27.709 -11.104 1.00 63.52 H new ATOM 0 HG3 LYS A 21 -21.079 27.563 -10.328 1.00 63.52 H new ATOM 0 HD2 LYS A 21 -19.418 26.399 -8.448 1.00 70.00 H new ATOM 0 HD3 LYS A 21 -18.371 27.630 -9.128 1.00 70.00 H new ATOM 0 HE2 LYS A 21 -20.502 29.186 -8.837 1.00 14.45 H new ATOM 0 HE3 LYS A 21 -20.997 27.963 -7.683 1.00 14.45 H new ATOM 0 HZ1 LYS A 21 -19.763 29.731 -6.610 1.00 23.13 H new ATOM 0 HZ2 LYS A 21 -18.902 28.272 -6.498 1.00 23.13 H new ATOM 0 HZ3 LYS A 21 -18.422 29.457 -7.615 1.00 23.13 H new ATOM 367 N LYS A 22 -23.226 25.267 -10.796 1.00 1.15 N ATOM 368 CA LYS A 22 -24.565 25.713 -10.431 1.00 14.10 C ATOM 369 C LYS A 22 -25.145 24.843 -9.320 1.00 1.30 C ATOM 370 O LYS A 22 -24.920 23.633 -9.285 1.00 40.24 O ATOM 371 CB LYS A 22 -25.487 25.679 -11.653 1.00 4.54 C ATOM 372 CG LYS A 22 -25.961 24.284 -12.018 1.00 60.33 C ATOM 373 CD LYS A 22 -27.388 24.041 -11.556 1.00 71.14 C ATOM 374 CE LYS A 22 -28.341 23.911 -12.735 1.00 1.11 C ATOM 375 NZ LYS A 22 -29.734 23.627 -12.293 1.00 32.01 N ATOM 0 H LYS A 22 -22.948 24.380 -10.376 1.00 1.15 H new ATOM 0 HA LYS A 22 -24.492 26.737 -10.066 1.00 14.10 H new ATOM 0 HB2 LYS A 22 -26.355 26.310 -11.461 1.00 4.54 H new ATOM 0 HB3 LYS A 22 -24.962 26.110 -12.506 1.00 4.54 H new ATOM 0 HG2 LYS A 22 -25.899 24.149 -13.098 1.00 60.33 H new ATOM 0 HG3 LYS A 22 -25.300 23.544 -11.566 1.00 60.33 H new ATOM 0 HD2 LYS A 22 -27.427 23.134 -10.953 1.00 71.14 H new ATOM 0 HD3 LYS A 22 -27.709 24.863 -10.916 1.00 71.14 H new ATOM 0 HE2 LYS A 22 -28.326 24.832 -13.318 1.00 1.11 H new ATOM 0 HE3 LYS A 22 -27.999 23.112 -13.392 1.00 1.11 H new ATOM 0 HZ1 LYS A 22 -30.352 23.546 -13.125 1.00 32.01 H new ATOM 0 HZ2 LYS A 22 -29.754 22.735 -11.758 1.00 32.01 H new ATOM 0 HZ3 LYS A 22 -30.070 24.402 -11.686 1.00 32.01 H new ATOM 389 N ILE A 23 -25.892 25.467 -8.415 1.00 71.04 N ATOM 390 CA ILE A 23 -26.506 24.748 -7.305 1.00 45.54 C ATOM 391 C ILE A 23 -28.008 24.595 -7.513 1.00 54.33 C ATOM 392 O ILE A 23 -28.647 25.436 -8.147 1.00 33.42 O ATOM 393 CB ILE A 23 -26.254 25.463 -5.965 1.00 13.34 C ATOM 394 CG1 ILE A 23 -27.260 26.600 -5.771 1.00 73.22 C ATOM 395 CG2 ILE A 23 -24.830 25.994 -5.906 1.00 43.11 C ATOM 396 CD1 ILE A 23 -28.485 26.195 -4.981 1.00 70.32 C ATOM 0 H ILE A 23 -26.087 26.468 -8.429 1.00 71.04 H new ATOM 0 HA ILE A 23 -26.045 23.761 -7.273 1.00 45.54 H new ATOM 0 HB ILE A 23 -26.386 24.743 -5.157 1.00 13.34 H new ATOM 0 HG12 ILE A 23 -26.767 27.428 -5.262 1.00 73.22 H new ATOM 0 HG13 ILE A 23 -27.573 26.968 -6.748 1.00 73.22 H new ATOM 0 HG21 ILE A 23 -24.668 26.497 -4.952 1.00 43.11 H new ATOM 0 HG22 ILE A 23 -24.128 25.165 -6.003 1.00 43.11 H new ATOM 0 HG23 ILE A 23 -24.671 26.701 -6.720 1.00 43.11 H new ATOM 0 HD11 ILE A 23 -29.154 27.050 -4.883 1.00 70.32 H new ATOM 0 HD12 ILE A 23 -29.002 25.388 -5.500 1.00 70.32 H new ATOM 0 HD13 ILE A 23 -28.183 25.855 -3.990 1.00 70.32 H new ATOM 408 N VAL A 24 -28.568 23.517 -6.974 1.00 11.14 N ATOM 409 CA VAL A 24 -29.997 23.255 -7.097 1.00 30.41 C ATOM 410 C VAL A 24 -30.586 22.785 -5.771 1.00 40.53 C ATOM 411 O VAL A 24 -30.138 21.792 -5.197 1.00 41.42 O ATOM 412 CB VAL A 24 -30.282 22.194 -8.177 1.00 24.33 C ATOM 413 CG1 VAL A 24 -31.590 22.496 -8.891 1.00 33.25 C ATOM 414 CG2 VAL A 24 -29.129 22.120 -9.167 1.00 73.40 C ATOM 0 H VAL A 24 -28.054 22.811 -6.448 1.00 11.14 H new ATOM 0 HA VAL A 24 -30.467 24.194 -7.388 1.00 30.41 H new ATOM 0 HB VAL A 24 -30.378 21.223 -7.692 1.00 24.33 H new ATOM 0 HG11 VAL A 24 -31.774 21.736 -9.650 1.00 33.25 H new ATOM 0 HG12 VAL A 24 -32.407 22.494 -8.170 1.00 33.25 H new ATOM 0 HG13 VAL A 24 -31.528 23.475 -9.366 1.00 33.25 H new ATOM 0 HG21 VAL A 24 -29.347 21.366 -9.923 1.00 73.40 H new ATOM 0 HG22 VAL A 24 -29.000 23.089 -9.648 1.00 73.40 H new ATOM 0 HG23 VAL A 24 -28.213 21.852 -8.640 1.00 73.40 H new ATOM 424 N HIS A 25 -31.594 23.506 -5.290 1.00 1.12 N ATOM 425 CA HIS A 25 -32.246 23.163 -4.031 1.00 71.01 C ATOM 426 C HIS A 25 -31.229 23.084 -2.896 1.00 74.02 C ATOM 427 O HIS A 25 -31.450 22.399 -1.898 1.00 51.23 O ATOM 428 CB HIS A 25 -32.986 21.831 -4.162 1.00 50.41 C ATOM 429 CG HIS A 25 -34.406 21.886 -3.689 1.00 51.22 C ATOM 430 ND1 HIS A 25 -35.461 21.373 -4.414 1.00 21.54 N ATOM 431 CD2 HIS A 25 -34.943 22.397 -2.556 1.00 62.33 C ATOM 432 CE1 HIS A 25 -36.585 21.566 -3.748 1.00 13.23 C ATOM 433 NE2 HIS A 25 -36.298 22.185 -2.617 1.00 14.42 N ATOM 0 H HIS A 25 -31.977 24.331 -5.753 1.00 1.12 H new ATOM 0 HA HIS A 25 -32.965 23.948 -3.797 1.00 71.01 H new ATOM 0 HB2 HIS A 25 -32.971 21.518 -5.206 1.00 50.41 H new ATOM 0 HB3 HIS A 25 -32.451 21.070 -3.593 1.00 50.41 H new ATOM 0 HD2 HIS A 25 -34.406 22.881 -1.754 1.00 62.33 H new ATOM 0 HE1 HIS A 25 -37.571 21.268 -4.073 1.00 13.23 H new ATOM 0 HE2 HIS A 25 -36.974 22.461 -1.904 1.00 14.42 H new ATOM 441 N GLY A 26 -30.114 23.789 -3.057 1.00 42.41 N ATOM 442 CA GLY A 26 -29.080 23.784 -2.039 1.00 3.51 C ATOM 443 C GLY A 26 -27.996 22.763 -2.319 1.00 24.44 C ATOM 444 O GLY A 26 -27.180 22.460 -1.449 1.00 63.11 O ATOM 0 H GLY A 26 -29.908 24.364 -3.874 1.00 42.41 H new ATOM 0 HA2 GLY A 26 -28.633 24.776 -1.975 1.00 3.51 H new ATOM 0 HA3 GLY A 26 -29.531 23.574 -1.069 1.00 3.51 H new ATOM 448 N ASN A 27 -27.988 22.228 -3.536 1.00 2.45 N ATOM 449 CA ASN A 27 -26.997 21.232 -3.927 1.00 1.43 C ATOM 450 C ASN A 27 -26.091 21.770 -5.031 1.00 14.35 C ATOM 451 O ASN A 27 -26.499 21.876 -6.188 1.00 31.22 O ATOM 452 CB ASN A 27 -27.689 19.952 -4.398 1.00 60.12 C ATOM 453 CG ASN A 27 -28.591 19.357 -3.334 1.00 62.31 C ATOM 454 OD1 ASN A 27 -28.432 19.632 -2.145 1.00 0.52 O ATOM 455 ND2 ASN A 27 -29.544 18.535 -3.758 1.00 42.04 N ATOM 0 H ASN A 27 -28.657 22.468 -4.268 1.00 2.45 H new ATOM 0 HA ASN A 27 -26.383 21.005 -3.056 1.00 1.43 H new ATOM 0 HB2 ASN A 27 -28.277 20.167 -5.290 1.00 60.12 H new ATOM 0 HB3 ASN A 27 -26.935 19.218 -4.683 1.00 60.12 H new ATOM 0 HD21 ASN A 27 -30.181 18.103 -3.088 1.00 42.04 H new ATOM 0 HD22 ASN A 27 -29.639 18.335 -4.754 1.00 42.04 H new ATOM 462 N THR A 28 -24.859 22.109 -4.665 1.00 1.21 N ATOM 463 CA THR A 28 -23.895 22.637 -5.623 1.00 33.53 C ATOM 464 C THR A 28 -23.496 21.576 -6.642 1.00 31.41 C ATOM 465 O THR A 28 -23.407 20.392 -6.317 1.00 24.30 O ATOM 466 CB THR A 28 -22.629 23.156 -4.917 1.00 3.50 C ATOM 467 OG1 THR A 28 -22.978 23.766 -3.669 1.00 53.24 O ATOM 468 CG2 THR A 28 -21.896 24.163 -5.792 1.00 15.04 C ATOM 0 H THR A 28 -24.505 22.027 -3.712 1.00 1.21 H new ATOM 0 HA THR A 28 -24.381 23.466 -6.137 1.00 33.53 H new ATOM 0 HB THR A 28 -21.969 22.308 -4.734 1.00 3.50 H new ATOM 0 HG1 THR A 28 -22.167 24.092 -3.226 1.00 53.24 H new ATOM 0 HG21 THR A 28 -21.005 24.516 -5.273 1.00 15.04 H new ATOM 0 HG22 THR A 28 -21.605 23.687 -6.729 1.00 15.04 H new ATOM 0 HG23 THR A 28 -22.552 25.008 -6.002 1.00 15.04 H new ATOM 476 N SER A 29 -23.257 22.007 -7.876 1.00 4.41 N ATOM 477 CA SER A 29 -22.870 21.093 -8.944 1.00 44.31 C ATOM 478 C SER A 29 -21.825 21.732 -9.854 1.00 40.31 C ATOM 479 O SER A 29 -22.006 22.851 -10.336 1.00 23.04 O ATOM 480 CB SER A 29 -24.095 20.685 -9.764 1.00 12.03 C ATOM 481 OG SER A 29 -25.173 20.317 -8.921 1.00 12.54 O ATOM 0 H SER A 29 -23.325 22.984 -8.161 1.00 4.41 H new ATOM 0 HA SER A 29 -22.435 20.204 -8.488 1.00 44.31 H new ATOM 0 HB2 SER A 29 -24.398 21.511 -10.407 1.00 12.03 H new ATOM 0 HB3 SER A 29 -23.838 19.851 -10.417 1.00 12.03 H new ATOM 0 HG SER A 29 -25.944 20.062 -9.469 1.00 12.54 H new ATOM 487 N TYR A 30 -20.732 21.014 -10.085 1.00 30.40 N ATOM 488 CA TYR A 30 -19.656 21.510 -10.935 1.00 13.01 C ATOM 489 C TYR A 30 -19.636 20.777 -12.273 1.00 33.34 C ATOM 490 O TYR A 30 -19.458 19.559 -12.324 1.00 73.02 O ATOM 491 CB TYR A 30 -18.307 21.349 -10.232 1.00 72.12 C ATOM 492 CG TYR A 30 -17.992 22.466 -9.264 1.00 2.34 C ATOM 493 CD1 TYR A 30 -18.905 22.843 -8.286 1.00 40.34 C ATOM 494 CD2 TYR A 30 -16.781 23.146 -9.326 1.00 35.40 C ATOM 495 CE1 TYR A 30 -18.622 23.864 -7.400 1.00 4.13 C ATOM 496 CE2 TYR A 30 -16.489 24.166 -8.443 1.00 0.55 C ATOM 497 CZ TYR A 30 -17.412 24.522 -7.481 1.00 51.24 C ATOM 498 OH TYR A 30 -17.125 25.540 -6.600 1.00 71.44 O ATOM 0 H TYR A 30 -20.567 20.086 -9.695 1.00 30.40 H new ATOM 0 HA TYR A 30 -19.836 22.568 -11.124 1.00 13.01 H new ATOM 0 HB2 TYR A 30 -18.298 20.401 -9.695 1.00 72.12 H new ATOM 0 HB3 TYR A 30 -17.519 21.298 -10.983 1.00 72.12 H new ATOM 0 HD1 TYR A 30 -19.852 22.329 -8.218 1.00 40.34 H new ATOM 0 HD2 TYR A 30 -16.056 22.871 -10.078 1.00 35.40 H new ATOM 0 HE1 TYR A 30 -19.344 24.146 -6.648 1.00 4.13 H new ATOM 0 HE2 TYR A 30 -15.543 24.683 -8.505 1.00 0.55 H new ATOM 0 HH TYR A 30 -17.541 25.350 -5.733 1.00 71.44 H new ATOM 508 N LEU A 31 -19.820 21.527 -13.354 1.00 23.25 N ATOM 509 CA LEU A 31 -19.822 20.950 -14.694 1.00 14.15 C ATOM 510 C LEU A 31 -18.440 21.047 -15.331 1.00 21.13 C ATOM 511 O LEU A 31 -17.967 22.138 -15.652 1.00 35.55 O ATOM 512 CB LEU A 31 -20.853 21.660 -15.573 1.00 61.15 C ATOM 513 CG LEU A 31 -21.124 21.022 -16.937 1.00 14.35 C ATOM 514 CD1 LEU A 31 -21.386 19.532 -16.786 1.00 33.20 C ATOM 515 CD2 LEU A 31 -22.299 21.706 -17.620 1.00 75.34 C ATOM 0 H LEU A 31 -19.970 22.536 -13.329 1.00 23.25 H new ATOM 0 HA LEU A 31 -20.089 19.896 -14.610 1.00 14.15 H new ATOM 0 HB2 LEU A 31 -21.794 21.712 -15.025 1.00 61.15 H new ATOM 0 HB3 LEU A 31 -20.520 22.685 -15.733 1.00 61.15 H new ATOM 0 HG LEU A 31 -20.240 21.153 -17.561 1.00 14.35 H new ATOM 0 HD11 LEU A 31 -21.577 19.095 -17.766 1.00 33.20 H new ATOM 0 HD12 LEU A 31 -20.515 19.053 -16.338 1.00 33.20 H new ATOM 0 HD13 LEU A 31 -22.254 19.378 -16.145 1.00 33.20 H new ATOM 0 HD21 LEU A 31 -22.478 21.240 -18.589 1.00 75.34 H new ATOM 0 HD22 LEU A 31 -23.189 21.606 -16.999 1.00 75.34 H new ATOM 0 HD23 LEU A 31 -22.072 22.763 -17.762 1.00 75.34 H new ATOM 527 N VAL A 32 -17.796 19.898 -15.513 1.00 53.23 N ATOM 528 CA VAL A 32 -16.469 19.853 -16.115 1.00 73.35 C ATOM 529 C VAL A 32 -16.476 19.028 -17.398 1.00 24.14 C ATOM 530 O VAL A 32 -17.125 17.985 -17.475 1.00 61.40 O ATOM 531 CB VAL A 32 -15.432 19.261 -15.143 1.00 4.51 C ATOM 532 CG1 VAL A 32 -15.668 17.771 -14.951 1.00 1.23 C ATOM 533 CG2 VAL A 32 -14.020 19.525 -15.645 1.00 52.42 C ATOM 0 H VAL A 32 -18.172 18.986 -15.252 1.00 53.23 H new ATOM 0 HA VAL A 32 -16.192 20.881 -16.348 1.00 73.35 H new ATOM 0 HB VAL A 32 -15.547 19.750 -14.176 1.00 4.51 H new ATOM 0 HG11 VAL A 32 -14.925 17.371 -14.261 1.00 1.23 H new ATOM 0 HG12 VAL A 32 -16.666 17.610 -14.543 1.00 1.23 H new ATOM 0 HG13 VAL A 32 -15.582 17.262 -15.911 1.00 1.23 H new ATOM 0 HG21 VAL A 32 -13.300 19.100 -14.946 1.00 52.42 H new ATOM 0 HG22 VAL A 32 -13.890 19.065 -16.625 1.00 52.42 H new ATOM 0 HG23 VAL A 32 -13.857 20.600 -15.725 1.00 52.42 H new ATOM 543 N LYS A 33 -15.748 19.502 -18.403 1.00 62.01 N ATOM 544 CA LYS A 33 -15.667 18.809 -19.683 1.00 63.51 C ATOM 545 C LYS A 33 -14.523 17.799 -19.683 1.00 75.25 C ATOM 546 O LYS A 33 -13.946 17.501 -18.638 1.00 32.31 O ATOM 547 CB LYS A 33 -15.473 19.814 -20.820 1.00 52.41 C ATOM 548 CG LYS A 33 -14.241 20.687 -20.657 1.00 11.43 C ATOM 549 CD LYS A 33 -14.113 21.689 -21.792 1.00 65.23 C ATOM 550 CE LYS A 33 -14.915 22.951 -21.516 1.00 3.22 C ATOM 551 NZ LYS A 33 -14.822 23.924 -22.639 1.00 54.23 N ATOM 0 H LYS A 33 -15.205 20.364 -18.356 1.00 62.01 H new ATOM 0 HA LYS A 33 -16.603 18.272 -19.837 1.00 63.51 H new ATOM 0 HB2 LYS A 33 -15.402 19.273 -21.764 1.00 52.41 H new ATOM 0 HB3 LYS A 33 -16.354 20.452 -20.884 1.00 52.41 H new ATOM 0 HG2 LYS A 33 -14.293 21.218 -19.706 1.00 11.43 H new ATOM 0 HG3 LYS A 33 -13.351 20.059 -20.623 1.00 11.43 H new ATOM 0 HD2 LYS A 33 -13.064 21.948 -21.934 1.00 65.23 H new ATOM 0 HD3 LYS A 33 -14.457 21.234 -22.721 1.00 65.23 H new ATOM 0 HE2 LYS A 33 -15.960 22.688 -21.349 1.00 3.22 H new ATOM 0 HE3 LYS A 33 -14.553 23.418 -20.600 1.00 3.22 H new ATOM 0 HZ1 LYS A 33 -15.354 24.784 -22.398 1.00 54.23 H new ATOM 0 HZ2 LYS A 33 -13.825 24.169 -22.805 1.00 54.23 H new ATOM 0 HZ3 LYS A 33 -15.222 23.500 -23.500 1.00 54.23 H new ATOM 565 N TRP A 34 -14.201 17.278 -20.862 1.00 33.43 N ATOM 566 CA TRP A 34 -13.125 16.302 -20.997 1.00 54.22 C ATOM 567 C TRP A 34 -12.207 16.663 -22.159 1.00 62.04 C ATOM 568 O TRP A 34 -12.500 16.356 -23.315 1.00 35.31 O ATOM 569 CB TRP A 34 -13.703 14.901 -21.203 1.00 63.23 C ATOM 570 CG TRP A 34 -15.053 14.717 -20.580 1.00 53.21 C ATOM 571 CD1 TRP A 34 -15.350 14.737 -19.247 1.00 74.52 C ATOM 572 CD2 TRP A 34 -16.289 14.485 -21.265 1.00 62.52 C ATOM 573 NE1 TRP A 34 -16.696 14.530 -19.063 1.00 32.25 N ATOM 574 CE2 TRP A 34 -17.294 14.373 -20.285 1.00 12.41 C ATOM 575 CE3 TRP A 34 -16.644 14.361 -22.611 1.00 41.41 C ATOM 576 CZ2 TRP A 34 -18.628 14.144 -20.610 1.00 74.12 C ATOM 577 CZ3 TRP A 34 -17.968 14.133 -22.932 1.00 55.43 C ATOM 578 CH2 TRP A 34 -18.948 14.027 -21.936 1.00 2.43 C ATOM 0 H TRP A 34 -14.669 17.515 -21.737 1.00 33.43 H new ATOM 0 HA TRP A 34 -12.539 16.314 -20.078 1.00 54.22 H new ATOM 0 HB2 TRP A 34 -13.774 14.699 -22.272 1.00 63.23 H new ATOM 0 HB3 TRP A 34 -13.015 14.167 -20.784 1.00 63.23 H new ATOM 0 HD1 TRP A 34 -14.633 14.893 -18.455 1.00 74.52 H new ATOM 0 HE1 TRP A 34 -17.173 14.498 -18.162 1.00 32.25 H new ATOM 0 HE3 TRP A 34 -15.897 14.442 -23.386 1.00 41.41 H new ATOM 0 HZ2 TRP A 34 -19.384 14.062 -19.843 1.00 74.12 H new ATOM 0 HZ3 TRP A 34 -18.253 14.035 -23.969 1.00 55.43 H new ATOM 0 HH2 TRP A 34 -19.975 13.850 -22.220 1.00 2.43 H new ATOM 754 N GLU A 45 -20.577 17.119 -11.678 1.00 64.41 N ATOM 755 CA GLU A 45 -20.074 16.514 -10.450 1.00 2.41 C ATOM 756 C GLU A 45 -20.242 17.464 -9.268 1.00 14.44 C ATOM 757 O GLU A 45 -19.783 18.607 -9.303 1.00 32.40 O ATOM 758 CB GLU A 45 -18.600 16.136 -10.608 1.00 23.21 C ATOM 759 CG GLU A 45 -18.374 14.929 -11.504 1.00 2.35 C ATOM 760 CD GLU A 45 -17.640 13.807 -10.796 1.00 63.10 C ATOM 761 OE1 GLU A 45 -17.859 13.630 -9.579 1.00 63.02 O ATOM 762 OE2 GLU A 45 -16.847 13.106 -11.458 1.00 65.13 O ATOM 0 HA GLU A 45 -20.654 15.612 -10.255 1.00 2.41 H new ATOM 0 HB2 GLU A 45 -18.057 16.988 -11.017 1.00 23.21 H new ATOM 0 HB3 GLU A 45 -18.178 15.931 -9.624 1.00 23.21 H new ATOM 0 HG2 GLU A 45 -19.336 14.561 -11.861 1.00 2.35 H new ATOM 0 HG3 GLU A 45 -17.804 15.234 -12.382 1.00 2.35 H new ATOM 769 N THR A 46 -20.905 16.984 -8.220 1.00 13.20 N ATOM 770 CA THR A 46 -21.137 17.789 -7.028 1.00 1.55 C ATOM 771 C THR A 46 -19.873 18.535 -6.613 1.00 71.53 C ATOM 772 O THR A 46 -18.760 18.080 -6.876 1.00 52.44 O ATOM 773 CB THR A 46 -21.618 16.922 -5.849 1.00 4.33 C ATOM 774 OG1 THR A 46 -21.234 15.558 -6.056 1.00 12.34 O ATOM 775 CG2 THR A 46 -23.128 17.012 -5.692 1.00 31.32 C ATOM 0 H THR A 46 -21.291 16.041 -8.173 1.00 13.20 H new ATOM 0 HA THR A 46 -21.915 18.510 -7.280 1.00 1.55 H new ATOM 0 HB THR A 46 -21.152 17.296 -4.937 1.00 4.33 H new ATOM 0 HG1 THR A 46 -21.649 14.994 -5.371 1.00 12.34 H new ATOM 0 HG21 THR A 46 -23.444 16.392 -4.853 1.00 31.32 H new ATOM 0 HG22 THR A 46 -23.413 18.047 -5.505 1.00 31.32 H new ATOM 0 HG23 THR A 46 -23.610 16.662 -6.605 1.00 31.32 H new ATOM 783 N GLU A 47 -20.053 19.680 -5.964 1.00 12.34 N ATOM 784 CA GLU A 47 -18.926 20.488 -5.513 1.00 65.34 C ATOM 785 C GLU A 47 -18.034 19.695 -4.561 1.00 74.05 C ATOM 786 O GLU A 47 -16.852 19.999 -4.403 1.00 10.33 O ATOM 787 CB GLU A 47 -19.423 21.759 -4.823 1.00 55.43 C ATOM 788 CG GLU A 47 -18.361 22.454 -3.988 1.00 14.31 C ATOM 789 CD GLU A 47 -18.861 23.742 -3.363 1.00 11.40 C ATOM 790 OE1 GLU A 47 -19.508 23.672 -2.297 1.00 20.21 O ATOM 791 OE2 GLU A 47 -18.606 24.820 -3.939 1.00 41.24 O ATOM 0 H GLU A 47 -20.968 20.069 -5.738 1.00 12.34 H new ATOM 0 HA GLU A 47 -18.339 20.765 -6.388 1.00 65.34 H new ATOM 0 HB2 GLU A 47 -19.790 22.453 -5.579 1.00 55.43 H new ATOM 0 HB3 GLU A 47 -20.269 21.508 -4.183 1.00 55.43 H new ATOM 0 HG2 GLU A 47 -18.024 21.779 -3.201 1.00 14.31 H new ATOM 0 HG3 GLU A 47 -17.496 22.670 -4.614 1.00 14.31 H new ATOM 798 N ASP A 48 -18.611 18.678 -3.931 1.00 25.25 N ATOM 799 CA ASP A 48 -17.870 17.840 -2.994 1.00 44.34 C ATOM 800 C ASP A 48 -17.359 16.578 -3.682 1.00 31.45 C ATOM 801 O ASP A 48 -16.705 15.741 -3.059 1.00 4.44 O ATOM 802 CB ASP A 48 -18.753 17.466 -1.803 1.00 4.11 C ATOM 803 CG ASP A 48 -18.371 18.215 -0.541 1.00 43.34 C ATOM 804 OD1 ASP A 48 -18.626 19.436 -0.477 1.00 24.13 O ATOM 805 OD2 ASP A 48 -17.816 17.581 0.381 1.00 52.22 O ATOM 0 H ASP A 48 -19.589 18.414 -4.052 1.00 25.25 H new ATOM 0 HA ASP A 48 -17.012 18.409 -2.635 1.00 44.34 H new ATOM 0 HB2 ASP A 48 -19.794 17.677 -2.046 1.00 4.11 H new ATOM 0 HB3 ASP A 48 -18.679 16.394 -1.622 1.00 4.11 H new ATOM 810 N ASP A 49 -17.664 16.446 -4.968 1.00 2.12 N ATOM 811 CA ASP A 49 -17.236 15.285 -5.740 1.00 41.30 C ATOM 812 C ASP A 49 -16.384 15.710 -6.932 1.00 72.23 C ATOM 813 O ASP A 49 -15.816 14.870 -7.632 1.00 15.40 O ATOM 814 CB ASP A 49 -18.451 14.491 -6.222 1.00 63.12 C ATOM 815 CG ASP A 49 -19.235 13.880 -5.077 1.00 44.14 C ATOM 816 OD1 ASP A 49 -18.953 14.230 -3.912 1.00 65.05 O ATOM 817 OD2 ASP A 49 -20.130 13.051 -5.346 1.00 43.42 O ATOM 0 H ASP A 49 -18.206 17.128 -5.498 1.00 2.12 H new ATOM 0 HA ASP A 49 -16.631 14.650 -5.092 1.00 41.30 H new ATOM 0 HB2 ASP A 49 -19.105 15.147 -6.797 1.00 63.12 H new ATOM 0 HB3 ASP A 49 -18.121 13.700 -6.895 1.00 63.12 H new ATOM 822 N ILE A 50 -16.301 17.016 -7.158 1.00 41.50 N ATOM 823 CA ILE A 50 -15.519 17.552 -8.266 1.00 23.45 C ATOM 824 C ILE A 50 -14.137 17.998 -7.798 1.00 35.30 C ATOM 825 O ILE A 50 -13.156 17.886 -8.533 1.00 12.10 O ATOM 826 CB ILE A 50 -16.231 18.742 -8.935 1.00 31.15 C ATOM 827 CG1 ILE A 50 -15.443 19.213 -10.158 1.00 52.45 C ATOM 828 CG2 ILE A 50 -16.408 19.880 -7.941 1.00 4.13 C ATOM 829 CD1 ILE A 50 -16.134 18.920 -11.472 1.00 31.33 C ATOM 0 H ILE A 50 -16.766 17.723 -6.589 1.00 41.50 H new ATOM 0 HA ILE A 50 -15.412 16.748 -8.994 1.00 23.45 H new ATOM 0 HB ILE A 50 -17.218 18.418 -9.265 1.00 31.15 H new ATOM 0 HG12 ILE A 50 -15.272 20.287 -10.078 1.00 52.45 H new ATOM 0 HG13 ILE A 50 -14.464 18.733 -10.156 1.00 52.45 H new ATOM 0 HG21 ILE A 50 -16.913 20.714 -8.429 1.00 4.13 H new ATOM 0 HG22 ILE A 50 -17.007 19.537 -7.098 1.00 4.13 H new ATOM 0 HG23 ILE A 50 -15.431 20.206 -7.584 1.00 4.13 H new ATOM 0 HD11 ILE A 50 -15.518 19.281 -12.295 1.00 31.33 H new ATOM 0 HD12 ILE A 50 -16.281 17.845 -11.574 1.00 31.33 H new ATOM 0 HD13 ILE A 50 -17.101 19.422 -11.494 1.00 31.33 H new ATOM 841 N ARG A 51 -14.069 18.502 -6.570 1.00 64.32 N ATOM 842 CA ARG A 51 -12.807 18.964 -6.004 1.00 14.13 C ATOM 843 C ARG A 51 -11.958 17.787 -5.534 1.00 71.41 C ATOM 844 O ARG A 51 -10.749 17.918 -5.337 1.00 75.51 O ATOM 845 CB ARG A 51 -13.067 19.917 -4.836 1.00 13.23 C ATOM 846 CG ARG A 51 -13.117 19.224 -3.484 1.00 1.33 C ATOM 847 CD ARG A 51 -14.352 18.348 -3.352 1.00 35.30 C ATOM 848 NE ARG A 51 -14.272 17.459 -2.196 1.00 72.20 N ATOM 849 CZ ARG A 51 -14.358 17.879 -0.939 1.00 34.43 C ATOM 850 NH1 ARG A 51 -14.527 19.167 -0.677 1.00 12.33 N ATOM 851 NH2 ARG A 51 -14.276 17.008 0.060 1.00 53.53 N ATOM 0 H ARG A 51 -14.872 18.601 -5.949 1.00 64.32 H new ATOM 0 HA ARG A 51 -12.261 19.495 -6.784 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -12.285 20.676 -4.817 1.00 13.23 H new ATOM 0 HB3 ARG A 51 -14.011 20.435 -5.004 1.00 13.23 H new ATOM 0 HG2 ARG A 51 -12.222 18.615 -3.353 1.00 1.33 H new ATOM 0 HG3 ARG A 51 -13.113 19.971 -2.691 1.00 1.33 H new ATOM 0 HD2 ARG A 51 -15.236 18.979 -3.263 1.00 35.30 H new ATOM 0 HD3 ARG A 51 -14.474 17.754 -4.258 1.00 35.30 H new ATOM 0 HE ARG A 51 -14.143 16.461 -2.363 1.00 72.20 H new ATOM 0 HH11 ARG A 51 -14.591 19.839 -1.442 1.00 12.33 H new ATOM 0 HH12 ARG A 51 -14.593 19.487 0.289 1.00 12.33 H new ATOM 0 HH21 ARG A 51 -14.147 16.016 -0.138 1.00 53.53 H new ATOM 0 HH22 ARG A 51 -14.342 17.331 1.025 1.00 53.53 H new ATOM 865 N THR A 52 -12.599 16.635 -5.356 1.00 3.33 N ATOM 866 CA THR A 52 -11.904 15.435 -4.908 1.00 5.32 C ATOM 867 C THR A 52 -11.350 14.647 -6.089 1.00 73.04 C ATOM 868 O THR A 52 -10.344 13.949 -5.967 1.00 25.11 O ATOM 869 CB THR A 52 -12.832 14.522 -4.086 1.00 32.04 C ATOM 870 OG1 THR A 52 -12.110 13.372 -3.630 1.00 15.44 O ATOM 871 CG2 THR A 52 -14.029 14.080 -4.914 1.00 62.14 C ATOM 0 H THR A 52 -13.598 16.509 -5.516 1.00 3.33 H new ATOM 0 HA THR A 52 -11.079 15.765 -4.276 1.00 5.32 H new ATOM 0 HB THR A 52 -13.194 15.088 -3.227 1.00 32.04 H new ATOM 0 HG1 THR A 52 -12.707 12.797 -3.107 1.00 15.44 H new ATOM 0 HG21 THR A 52 -14.670 13.436 -4.312 1.00 62.14 H new ATOM 0 HG22 THR A 52 -14.593 14.956 -5.235 1.00 62.14 H new ATOM 0 HG23 THR A 52 -13.683 13.531 -5.790 1.00 62.14 H new ATOM 879 N LYS A 53 -12.014 14.763 -7.235 1.00 21.13 N ATOM 880 CA LYS A 53 -11.588 14.063 -8.441 1.00 21.34 C ATOM 881 C LYS A 53 -10.868 15.010 -9.394 1.00 44.43 C ATOM 882 O LYS A 53 -9.949 14.608 -10.108 1.00 44.21 O ATOM 883 CB LYS A 53 -12.794 13.434 -9.143 1.00 44.30 C ATOM 884 CG LYS A 53 -13.620 12.533 -8.243 1.00 35.05 C ATOM 885 CD LYS A 53 -15.021 12.326 -8.795 1.00 64.32 C ATOM 886 CE LYS A 53 -15.112 11.049 -9.616 1.00 73.34 C ATOM 887 NZ LYS A 53 -14.692 11.266 -11.028 1.00 60.04 N ATOM 0 H LYS A 53 -12.850 15.336 -7.353 1.00 21.13 H new ATOM 0 HA LYS A 53 -10.894 13.275 -8.148 1.00 21.34 H new ATOM 0 HB2 LYS A 53 -13.432 14.228 -9.532 1.00 44.30 H new ATOM 0 HB3 LYS A 53 -12.445 12.857 -9.999 1.00 44.30 H new ATOM 0 HG2 LYS A 53 -13.123 11.568 -8.138 1.00 35.05 H new ATOM 0 HG3 LYS A 53 -13.682 12.970 -7.246 1.00 35.05 H new ATOM 0 HD2 LYS A 53 -15.735 12.283 -7.972 1.00 64.32 H new ATOM 0 HD3 LYS A 53 -15.299 13.179 -9.414 1.00 64.32 H new ATOM 0 HE2 LYS A 53 -14.484 10.281 -9.164 1.00 73.34 H new ATOM 0 HE3 LYS A 53 -16.136 10.676 -9.595 1.00 73.34 H new ATOM 0 HZ1 LYS A 53 -14.817 10.385 -11.567 1.00 60.04 H new ATOM 0 HZ2 LYS A 53 -15.274 12.016 -11.452 1.00 60.04 H new ATOM 0 HZ3 LYS A 53 -13.691 11.548 -11.053 1.00 60.04 H new ATOM 901 N TYR A 54 -11.290 16.270 -9.400 1.00 64.11 N ATOM 902 CA TYR A 54 -10.685 17.275 -10.267 1.00 32.51 C ATOM 903 C TYR A 54 -10.301 18.519 -9.473 1.00 1.22 C ATOM 904 O TYR A 54 -10.360 19.637 -9.982 1.00 53.51 O ATOM 905 CB TYR A 54 -11.648 17.652 -11.394 1.00 11.11 C ATOM 906 CG TYR A 54 -12.376 16.469 -11.990 1.00 71.32 C ATOM 907 CD1 TYR A 54 -11.686 15.478 -12.678 1.00 4.12 C ATOM 908 CD2 TYR A 54 -13.754 16.341 -11.867 1.00 51.42 C ATOM 909 CE1 TYR A 54 -12.346 14.395 -13.225 1.00 54.30 C ATOM 910 CE2 TYR A 54 -14.423 15.261 -12.410 1.00 0.52 C ATOM 911 CZ TYR A 54 -13.715 14.291 -13.088 1.00 1.21 C ATOM 912 OH TYR A 54 -14.378 13.215 -13.631 1.00 62.42 O ATOM 0 H TYR A 54 -12.048 16.620 -8.814 1.00 64.11 H new ATOM 0 HA TYR A 54 -9.780 16.849 -10.699 1.00 32.51 H new ATOM 0 HB2 TYR A 54 -12.380 18.363 -11.012 1.00 11.11 H new ATOM 0 HB3 TYR A 54 -11.091 18.160 -12.182 1.00 11.11 H new ATOM 0 HD1 TYR A 54 -10.614 15.556 -12.787 1.00 4.12 H new ATOM 0 HD2 TYR A 54 -14.312 17.099 -11.338 1.00 51.42 H new ATOM 0 HE1 TYR A 54 -11.794 13.634 -13.757 1.00 54.30 H new ATOM 0 HE2 TYR A 54 -15.494 15.177 -12.304 1.00 0.52 H new ATOM 0 HH TYR A 54 -15.221 13.074 -13.151 1.00 62.42 H new ATOM 922 N GLY A 55 -9.905 18.315 -8.220 1.00 15.23 N ATOM 923 CA GLY A 55 -9.516 19.429 -7.374 1.00 73.51 C ATOM 924 C GLY A 55 -8.485 20.324 -8.032 1.00 74.13 C ATOM 925 O GLY A 55 -8.337 21.488 -7.661 1.00 52.42 O ATOM 0 H GLY A 55 -9.847 17.399 -7.776 1.00 15.23 H new ATOM 0 HA2 GLY A 55 -10.399 20.018 -7.126 1.00 73.51 H new ATOM 0 HA3 GLY A 55 -9.114 19.046 -6.436 1.00 73.51 H new ATOM 929 N ASP A 56 -7.770 19.780 -9.010 1.00 70.25 N ATOM 930 CA ASP A 56 -6.747 20.537 -9.722 1.00 3.13 C ATOM 931 C ASP A 56 -7.354 21.752 -10.416 1.00 71.13 C ATOM 932 O ASP A 56 -6.905 22.882 -10.220 1.00 31.05 O ATOM 933 CB ASP A 56 -6.043 19.647 -10.747 1.00 72.40 C ATOM 934 CG ASP A 56 -4.537 19.645 -10.576 1.00 2.13 C ATOM 935 OD1 ASP A 56 -4.072 19.667 -9.417 1.00 41.22 O ATOM 936 OD2 ASP A 56 -3.823 19.623 -11.600 1.00 62.44 O ATOM 0 H ASP A 56 -7.880 18.817 -9.328 1.00 70.25 H new ATOM 0 HA ASP A 56 -6.016 20.886 -8.993 1.00 3.13 H new ATOM 0 HB2 ASP A 56 -6.417 18.627 -10.656 1.00 72.40 H new ATOM 0 HB3 ASP A 56 -6.291 19.989 -11.752 1.00 72.40 H new ATOM 941 N LEU A 57 -8.376 21.512 -11.230 1.00 73.10 N ATOM 942 CA LEU A 57 -9.045 22.586 -11.955 1.00 53.35 C ATOM 943 C LEU A 57 -10.083 23.274 -11.075 1.00 34.04 C ATOM 944 O LEU A 57 -10.327 24.474 -11.205 1.00 24.24 O ATOM 945 CB LEU A 57 -9.714 22.037 -13.217 1.00 44.32 C ATOM 946 CG LEU A 57 -10.223 20.598 -13.135 1.00 21.21 C ATOM 947 CD1 LEU A 57 -11.506 20.439 -13.936 1.00 20.13 C ATOM 948 CD2 LEU A 57 -9.160 19.627 -13.629 1.00 11.03 C ATOM 0 H LEU A 57 -8.759 20.583 -11.404 1.00 73.10 H new ATOM 0 HA LEU A 57 -8.292 23.321 -12.240 1.00 53.35 H new ATOM 0 HB2 LEU A 57 -10.554 22.684 -13.470 1.00 44.32 H new ATOM 0 HB3 LEU A 57 -9.002 22.103 -14.040 1.00 44.32 H new ATOM 0 HG LEU A 57 -10.439 20.369 -12.092 1.00 21.21 H new ATOM 0 HD11 LEU A 57 -11.853 19.408 -13.866 1.00 20.13 H new ATOM 0 HD12 LEU A 57 -12.269 21.107 -13.537 1.00 20.13 H new ATOM 0 HD13 LEU A 57 -11.316 20.688 -14.980 1.00 20.13 H new ATOM 0 HD21 LEU A 57 -9.540 18.607 -13.563 1.00 11.03 H new ATOM 0 HD22 LEU A 57 -8.912 19.856 -14.665 1.00 11.03 H new ATOM 0 HD23 LEU A 57 -8.266 19.722 -13.012 1.00 11.03 H new ATOM 960 N VAL A 58 -10.692 22.506 -10.176 1.00 42.11 N ATOM 961 CA VAL A 58 -11.701 23.042 -9.271 1.00 33.22 C ATOM 962 C VAL A 58 -11.172 24.255 -8.514 1.00 35.24 C ATOM 963 O VAL A 58 -11.868 25.260 -8.367 1.00 34.31 O ATOM 964 CB VAL A 58 -12.166 21.980 -8.257 1.00 21.25 C ATOM 965 CG1 VAL A 58 -13.148 22.583 -7.264 1.00 31.22 C ATOM 966 CG2 VAL A 58 -12.785 20.791 -8.976 1.00 41.13 C ATOM 0 H VAL A 58 -10.504 21.511 -10.056 1.00 42.11 H new ATOM 0 HA VAL A 58 -12.549 23.343 -9.885 1.00 33.22 H new ATOM 0 HB VAL A 58 -11.296 21.627 -7.703 1.00 21.25 H new ATOM 0 HG11 VAL A 58 -13.465 21.818 -6.556 1.00 31.22 H new ATOM 0 HG12 VAL A 58 -12.666 23.399 -6.725 1.00 31.22 H new ATOM 0 HG13 VAL A 58 -14.017 22.965 -7.799 1.00 31.22 H new ATOM 0 HG21 VAL A 58 -13.108 20.051 -8.244 1.00 41.13 H new ATOM 0 HG22 VAL A 58 -13.644 21.125 -9.558 1.00 41.13 H new ATOM 0 HG23 VAL A 58 -12.047 20.344 -9.642 1.00 41.13 H new ATOM 976 N ASP A 59 -9.937 24.154 -8.035 1.00 54.01 N ATOM 977 CA ASP A 59 -9.313 25.244 -7.294 1.00 33.22 C ATOM 978 C ASP A 59 -8.768 26.305 -8.244 1.00 41.22 C ATOM 979 O ASP A 59 -8.134 27.270 -7.816 1.00 22.54 O ATOM 980 CB ASP A 59 -8.188 24.708 -6.408 1.00 64.41 C ATOM 981 CG ASP A 59 -8.710 23.943 -5.208 1.00 23.23 C ATOM 982 OD1 ASP A 59 -9.945 23.816 -5.076 1.00 13.42 O ATOM 983 OD2 ASP A 59 -7.883 23.470 -4.401 1.00 23.14 O ATOM 0 H ASP A 59 -9.348 23.329 -8.147 1.00 54.01 H new ATOM 0 HA ASP A 59 -10.074 25.704 -6.663 1.00 33.22 H new ATOM 0 HB2 ASP A 59 -7.544 24.056 -6.998 1.00 64.41 H new ATOM 0 HB3 ASP A 59 -7.572 25.539 -6.065 1.00 64.41 H new ATOM 988 N ASP A 60 -9.018 26.120 -9.536 1.00 10.14 N ATOM 989 CA ASP A 60 -8.552 27.061 -10.547 1.00 52.53 C ATOM 990 C ASP A 60 -9.726 27.792 -11.191 1.00 53.14 C ATOM 991 O ASP A 60 -9.550 28.830 -11.830 1.00 73.10 O ATOM 992 CB ASP A 60 -7.740 26.332 -11.618 1.00 70.33 C ATOM 993 CG ASP A 60 -6.940 27.283 -12.486 1.00 63.32 C ATOM 994 OD1 ASP A 60 -7.500 27.795 -13.477 1.00 52.03 O ATOM 995 OD2 ASP A 60 -5.752 27.514 -12.175 1.00 14.12 O ATOM 0 H ASP A 60 -9.541 25.327 -9.907 1.00 10.14 H new ATOM 0 HA ASP A 60 -7.914 27.796 -10.057 1.00 52.53 H new ATOM 0 HB2 ASP A 60 -7.062 25.626 -11.138 1.00 70.33 H new ATOM 0 HB3 ASP A 60 -8.414 25.750 -12.247 1.00 70.33 H new ATOM 1000 N PHE A 61 -10.924 27.243 -11.020 1.00 72.33 N ATOM 1001 CA PHE A 61 -12.128 27.841 -11.587 1.00 25.14 C ATOM 1002 C PHE A 61 -12.918 28.588 -10.517 1.00 54.51 C ATOM 1003 O PHE A 61 -13.121 29.798 -10.613 1.00 50.32 O ATOM 1004 CB PHE A 61 -13.006 26.763 -12.226 1.00 44.44 C ATOM 1005 CG PHE A 61 -14.355 27.266 -12.653 1.00 73.51 C ATOM 1006 CD1 PHE A 61 -14.517 27.911 -13.868 1.00 43.13 C ATOM 1007 CD2 PHE A 61 -15.463 27.092 -11.838 1.00 43.44 C ATOM 1008 CE1 PHE A 61 -15.758 28.374 -14.264 1.00 65.02 C ATOM 1009 CE2 PHE A 61 -16.706 27.553 -12.229 1.00 61.31 C ATOM 1010 CZ PHE A 61 -16.853 28.195 -13.443 1.00 13.42 C ATOM 0 H PHE A 61 -11.087 26.385 -10.493 1.00 72.33 H new ATOM 0 HA PHE A 61 -11.824 28.553 -12.354 1.00 25.14 H new ATOM 0 HB2 PHE A 61 -12.489 26.351 -13.093 1.00 44.44 H new ATOM 0 HB3 PHE A 61 -13.139 25.946 -11.517 1.00 44.44 H new ATOM 0 HD1 PHE A 61 -13.663 28.054 -14.514 1.00 43.13 H new ATOM 0 HD2 PHE A 61 -15.354 26.591 -10.888 1.00 43.44 H new ATOM 0 HE1 PHE A 61 -15.870 28.875 -15.214 1.00 65.02 H new ATOM 0 HE2 PHE A 61 -17.562 27.411 -11.586 1.00 61.31 H new ATOM 0 HZ PHE A 61 -17.823 28.556 -13.749 1.00 13.42 H new