USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 381 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 34 LYS NZ :NH3+ 154:sc= -0.0413 (180deg=-0.333) USER MOD Set 1.2: A 35 SER OG : rot 41:sc= 0.541 USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00876 USER MOD Single : A 22 GLN : amide:sc= -1.46! C(o=-1.5!,f=-3.1!) USER MOD Single : A 24 GLN : amide:sc= -1.39 K(o=-1.4,f=-3.9!) USER MOD Single : A 26 LYS NZ :NH3+ 165:sc= -0.0265 (180deg=-0.226) USER MOD Single : A 31 SER OG : rot -33:sc= -1.44 USER MOD Single : A 36 SER OG : rot 180:sc= 0.00635 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0636 USER MOD Single : A 40 GLN : amide:sc= -0.298 X(o=-0.3,f=-0.3) USER MOD Single : A 50 THR OG1 : rot -66:sc= -2.3! USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 90:sc= 0.102 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.989 0.541 5.201 1.00 0.00 N ATOM 286 CA THR A 21 -10.664 0.600 6.491 1.00 0.00 C ATOM 287 C THR A 21 -9.659 0.723 7.632 1.00 0.00 C ATOM 288 O THR A 21 -8.513 0.291 7.509 1.00 0.00 O ATOM 289 CB THR A 21 -11.539 -0.644 6.726 1.00 0.00 C ATOM 290 OG1 THR A 21 -12.228 -0.531 7.977 1.00 0.00 O ATOM 291 CG2 THR A 21 -10.695 -1.909 6.719 1.00 0.00 C ATOM 0 HA THR A 21 -11.301 1.484 6.473 1.00 0.00 H new ATOM 0 HB THR A 21 -12.266 -0.707 5.916 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.784 -1.326 8.117 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.336 -2.775 6.887 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.196 -2.008 5.755 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.947 -1.852 7.510 1.00 0.00 H new ATOM 299 N GLN A 22 -10.098 1.313 8.739 1.00 0.00 N ATOM 300 CA GLN A 22 -9.236 1.492 9.901 1.00 0.00 C ATOM 301 C GLN A 22 -8.350 0.270 10.116 1.00 0.00 C ATOM 302 O GLN A 22 -7.150 0.394 10.357 1.00 0.00 O ATOM 303 CB GLN A 22 -10.077 1.752 11.152 1.00 0.00 C ATOM 304 CG GLN A 22 -10.713 3.133 11.181 1.00 0.00 C ATOM 305 CD GLN A 22 -11.850 3.274 10.188 1.00 0.00 C ATOM 306 OE1 GLN A 22 -11.632 3.594 9.020 1.00 0.00 O ATOM 307 NE2 GLN A 22 -13.072 3.036 10.651 1.00 0.00 N ATOM 0 H GLN A 22 -11.045 1.675 8.856 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.596 2.355 9.716 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.862 0.998 11.215 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.448 1.632 12.034 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.086 3.336 12.185 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.952 3.883 10.965 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.205 2.773 11.628 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.877 3.116 10.030 1.00 0.00 H new ATOM 316 N GLY A 23 -8.950 -0.914 10.026 1.00 0.00 N ATOM 317 CA GLY A 23 -8.201 -2.143 10.212 1.00 0.00 C ATOM 318 C GLY A 23 -7.004 -2.238 9.288 1.00 0.00 C ATOM 319 O GLY A 23 -5.871 -2.383 9.744 1.00 0.00 O ATOM 0 H GLY A 23 -9.942 -1.043 9.827 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.863 -2.206 11.246 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.858 -2.995 10.039 1.00 0.00 H new ATOM 323 N GLN A 24 -7.257 -2.158 7.985 1.00 0.00 N ATOM 324 CA GLN A 24 -6.191 -2.238 6.993 1.00 0.00 C ATOM 325 C GLN A 24 -5.084 -1.235 7.302 1.00 0.00 C ATOM 326 O GLN A 24 -3.904 -1.583 7.322 1.00 0.00 O ATOM 327 CB GLN A 24 -6.749 -1.986 5.592 1.00 0.00 C ATOM 328 CG GLN A 24 -7.702 -3.070 5.113 1.00 0.00 C ATOM 329 CD GLN A 24 -8.400 -2.702 3.818 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.628 -2.658 3.751 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.616 -2.435 2.779 1.00 0.00 N ATOM 0 H GLN A 24 -8.191 -2.038 7.592 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.767 -3.242 7.031 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.268 -1.028 5.584 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.920 -1.906 4.889 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.149 -3.999 4.972 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.450 -3.258 5.884 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.602 -2.484 2.879 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.028 -2.181 1.881 1.00 0.00 H new ATOM 340 N VAL A 25 -5.473 0.014 7.540 1.00 0.00 N ATOM 341 CA VAL A 25 -4.515 1.068 7.846 1.00 0.00 C ATOM 342 C VAL A 25 -3.683 0.714 9.074 1.00 0.00 C ATOM 343 O VAL A 25 -2.459 0.853 9.071 1.00 0.00 O ATOM 344 CB VAL A 25 -5.221 2.415 8.090 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.208 3.493 8.444 1.00 0.00 C ATOM 346 CG2 VAL A 25 -6.035 2.818 6.869 1.00 0.00 C ATOM 0 H VAL A 25 -6.446 0.320 7.527 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.860 1.161 6.980 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.903 2.300 8.932 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.726 4.437 8.613 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.672 3.206 9.349 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.499 3.609 7.624 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.527 3.772 7.059 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.375 2.915 6.007 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.787 2.056 6.665 1.00 0.00 H new ATOM 356 N LYS A 26 -4.354 0.254 10.125 1.00 0.00 N ATOM 357 CA LYS A 26 -3.679 -0.123 11.361 1.00 0.00 C ATOM 358 C LYS A 26 -2.575 -1.141 11.088 1.00 0.00 C ATOM 359 O LYS A 26 -1.486 -1.053 11.656 1.00 0.00 O ATOM 360 CB LYS A 26 -4.684 -0.700 12.360 1.00 0.00 C ATOM 361 CG LYS A 26 -4.176 -0.716 13.792 1.00 0.00 C ATOM 362 CD LYS A 26 -4.451 0.602 14.495 1.00 0.00 C ATOM 363 CE LYS A 26 -3.876 0.612 15.903 1.00 0.00 C ATOM 364 NZ LYS A 26 -2.389 0.532 15.895 1.00 0.00 N ATOM 0 H LYS A 26 -5.367 0.133 10.145 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.227 0.773 11.787 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.604 -0.116 12.316 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.937 -1.717 12.062 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.654 -1.528 14.340 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.104 -0.915 13.797 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.019 1.420 13.919 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.526 0.775 14.538 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.188 1.522 16.416 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.282 -0.228 16.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.022 0.794 16.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.095 -0.439 15.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.010 1.185 15.180 1.00 0.00 H new ATOM 378 N ILE A 27 -2.864 -2.101 10.217 1.00 0.00 N ATOM 379 CA ILE A 27 -1.894 -3.132 9.870 1.00 0.00 C ATOM 380 C ILE A 27 -0.677 -2.530 9.175 1.00 0.00 C ATOM 381 O ILE A 27 0.457 -2.949 9.413 1.00 0.00 O ATOM 382 CB ILE A 27 -2.517 -4.203 8.953 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.719 -4.855 9.638 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.477 -5.251 8.584 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.628 -5.596 8.682 1.00 0.00 C ATOM 0 H ILE A 27 -3.761 -2.187 9.739 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.582 -3.600 10.804 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.862 -3.722 8.038 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.362 -5.549 10.399 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.295 -4.086 10.153 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.930 -6.001 7.936 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.649 -4.773 8.061 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.106 -5.730 9.490 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.459 -6.033 9.235 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.014 -4.902 7.936 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.066 -6.387 8.185 1.00 0.00 H new ATOM 397 N LEU A 28 -0.918 -1.545 8.318 1.00 0.00 N ATOM 398 CA LEU A 28 0.159 -0.882 7.591 1.00 0.00 C ATOM 399 C LEU A 28 0.937 0.058 8.507 1.00 0.00 C ATOM 400 O LEU A 28 2.134 -0.126 8.728 1.00 0.00 O ATOM 401 CB LEU A 28 -0.405 -0.103 6.403 1.00 0.00 C ATOM 402 CG LEU A 28 -1.257 -0.905 5.418 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.895 0.016 4.390 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.415 -1.971 4.730 1.00 0.00 C ATOM 0 H LEU A 28 -1.850 -1.187 8.109 1.00 0.00 H new ATOM 0 HA LEU A 28 0.841 -1.649 7.224 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.007 0.720 6.787 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.428 0.339 5.856 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.052 -1.400 5.975 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.497 -0.573 3.698 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.531 0.742 4.897 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.115 0.540 3.837 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.037 -2.532 4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.401 -1.495 4.186 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.005 -2.650 5.478 1.00 0.00 H new ATOM 416 N GLU A 29 0.248 1.063 9.038 1.00 0.00 N ATOM 417 CA GLU A 29 0.875 2.030 9.931 1.00 0.00 C ATOM 418 C GLU A 29 1.835 1.338 10.894 1.00 0.00 C ATOM 419 O GLU A 29 2.932 1.830 11.154 1.00 0.00 O ATOM 420 CB GLU A 29 -0.190 2.798 10.717 1.00 0.00 C ATOM 421 CG GLU A 29 -0.671 4.058 10.019 1.00 0.00 C ATOM 422 CD GLU A 29 -1.392 5.007 10.959 1.00 0.00 C ATOM 423 OE1 GLU A 29 -1.146 4.929 12.181 1.00 0.00 O ATOM 424 OE2 GLU A 29 -2.200 5.824 10.472 1.00 0.00 O ATOM 0 H GLU A 29 -0.744 1.229 8.865 1.00 0.00 H new ATOM 0 HA GLU A 29 1.443 2.733 9.322 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.043 2.142 10.893 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.214 3.065 11.694 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.182 4.571 9.575 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.339 3.784 9.202 1.00 0.00 H new ATOM 431 N ASP A 30 1.411 0.195 11.424 1.00 0.00 N ATOM 432 CA ASP A 30 2.232 -0.565 12.358 1.00 0.00 C ATOM 433 C ASP A 30 3.501 -1.072 11.680 1.00 0.00 C ATOM 434 O ASP A 30 4.574 -1.094 12.283 1.00 0.00 O ATOM 435 CB ASP A 30 1.438 -1.742 12.927 1.00 0.00 C ATOM 436 CG ASP A 30 1.992 -2.229 14.250 1.00 0.00 C ATOM 437 OD1 ASP A 30 1.978 -1.447 15.223 1.00 0.00 O ATOM 438 OD2 ASP A 30 2.442 -3.393 14.314 1.00 0.00 O ATOM 0 H ASP A 30 0.504 -0.225 11.222 1.00 0.00 H new ATOM 0 HA ASP A 30 2.519 0.099 13.174 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.398 -1.444 13.060 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.446 -2.562 12.209 1.00 0.00 H new ATOM 443 N SER A 31 3.371 -1.480 10.420 1.00 0.00 N ATOM 444 CA SER A 31 4.506 -1.991 9.662 1.00 0.00 C ATOM 445 C SER A 31 5.471 -0.865 9.302 1.00 0.00 C ATOM 446 O SER A 31 6.687 -1.053 9.293 1.00 0.00 O ATOM 447 CB SER A 31 4.022 -2.690 8.389 1.00 0.00 C ATOM 448 OG SER A 31 4.997 -3.597 7.905 1.00 0.00 O ATOM 0 H SER A 31 2.491 -1.466 9.904 1.00 0.00 H new ATOM 0 HA SER A 31 5.034 -2.712 10.286 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.094 -3.224 8.593 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.800 -1.946 7.624 1.00 0.00 H new ATOM 0 HG SER A 31 5.892 -3.248 8.098 1.00 0.00 H new ATOM 454 N PHE A 32 4.917 0.307 9.006 1.00 0.00 N ATOM 455 CA PHE A 32 5.727 1.464 8.643 1.00 0.00 C ATOM 456 C PHE A 32 6.336 2.112 9.884 1.00 0.00 C ATOM 457 O PHE A 32 7.558 2.171 10.031 1.00 0.00 O ATOM 458 CB PHE A 32 4.882 2.488 7.883 1.00 0.00 C ATOM 459 CG PHE A 32 5.698 3.502 7.135 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.378 3.150 5.981 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.786 4.809 7.588 1.00 0.00 C ATOM 462 CE1 PHE A 32 7.130 4.082 5.290 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.536 5.746 6.900 1.00 0.00 C ATOM 464 CZ PHE A 32 7.208 5.381 5.752 1.00 0.00 C ATOM 0 H PHE A 32 3.912 0.480 9.010 1.00 0.00 H new ATOM 0 HA PHE A 32 6.536 1.121 7.998 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.236 1.963 7.179 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.232 3.006 8.588 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.320 2.135 5.616 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.264 5.099 8.488 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.655 3.795 4.391 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.595 6.762 7.261 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.795 6.111 5.215 1.00 0.00 H new ATOM 474 N LEU A 33 5.477 2.594 10.774 1.00 0.00 N ATOM 475 CA LEU A 33 5.928 3.238 12.003 1.00 0.00 C ATOM 476 C LEU A 33 7.050 2.437 12.657 1.00 0.00 C ATOM 477 O LEU A 33 7.943 3.001 13.289 1.00 0.00 O ATOM 478 CB LEU A 33 4.761 3.393 12.978 1.00 0.00 C ATOM 479 CG LEU A 33 3.664 4.375 12.563 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.417 4.170 13.408 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.159 5.808 12.677 1.00 0.00 C ATOM 0 H LEU A 33 4.463 2.551 10.668 1.00 0.00 H new ATOM 0 HA LEU A 33 6.313 4.225 11.747 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.306 2.414 13.128 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.159 3.710 13.942 1.00 0.00 H new ATOM 0 HG LEU A 33 3.407 4.184 11.521 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.647 4.877 13.099 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.050 3.153 13.274 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.658 4.333 14.458 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.365 6.492 12.378 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.445 6.013 13.709 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.022 5.948 12.027 1.00 0.00 H new ATOM 493 N LYS A 34 6.998 1.119 12.498 1.00 0.00 N ATOM 494 CA LYS A 34 8.009 0.238 13.071 1.00 0.00 C ATOM 495 C LYS A 34 9.193 0.081 12.120 1.00 0.00 C ATOM 496 O LYS A 34 10.343 0.019 12.552 1.00 0.00 O ATOM 497 CB LYS A 34 7.405 -1.132 13.383 1.00 0.00 C ATOM 498 CG LYS A 34 7.233 -2.014 12.159 1.00 0.00 C ATOM 499 CD LYS A 34 6.543 -3.322 12.506 1.00 0.00 C ATOM 500 CE LYS A 34 6.873 -4.412 11.497 1.00 0.00 C ATOM 501 NZ LYS A 34 8.297 -4.839 11.589 1.00 0.00 N ATOM 0 H LYS A 34 6.266 0.637 11.977 1.00 0.00 H new ATOM 0 HA LYS A 34 8.366 0.688 13.997 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.042 -1.645 14.103 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.434 -0.992 13.859 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.651 -1.483 11.406 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.209 -2.222 11.719 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.848 -3.642 13.502 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.464 -3.168 12.537 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.224 -5.272 11.666 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.667 -4.050 10.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.389 -5.817 11.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.886 -4.212 11.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.612 -4.787 12.579 1.00 0.00 H new ATOM 515 N SER A 35 8.901 0.017 10.826 1.00 0.00 N ATOM 516 CA SER A 35 9.940 -0.137 9.814 1.00 0.00 C ATOM 517 C SER A 35 9.451 0.349 8.454 1.00 0.00 C ATOM 518 O SER A 35 8.705 -0.348 7.765 1.00 0.00 O ATOM 519 CB SER A 35 10.377 -1.600 9.720 1.00 0.00 C ATOM 520 OG SER A 35 9.268 -2.449 9.484 1.00 0.00 O ATOM 0 H SER A 35 7.953 0.069 10.453 1.00 0.00 H new ATOM 0 HA SER A 35 10.794 0.471 10.111 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.104 -1.715 8.916 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.874 -1.894 10.644 1.00 0.00 H new ATOM 0 HG SER A 35 8.670 -2.032 8.829 1.00 0.00 H new ATOM 526 N SER A 36 9.874 1.550 8.073 1.00 0.00 N ATOM 527 CA SER A 36 9.476 2.131 6.796 1.00 0.00 C ATOM 528 C SER A 36 9.723 1.152 5.653 1.00 0.00 C ATOM 529 O SER A 36 8.893 1.007 4.754 1.00 0.00 O ATOM 530 CB SER A 36 10.242 3.431 6.543 1.00 0.00 C ATOM 531 OG SER A 36 10.212 4.271 7.685 1.00 0.00 O ATOM 0 H SER A 36 10.492 2.140 8.630 1.00 0.00 H new ATOM 0 HA SER A 36 8.409 2.348 6.841 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.276 3.203 6.282 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.806 3.954 5.692 1.00 0.00 H new ATOM 0 HG SER A 36 10.710 5.094 7.499 1.00 0.00 H new ATOM 537 N PHE A 37 10.870 0.482 5.693 1.00 0.00 N ATOM 538 CA PHE A 37 11.227 -0.485 4.660 1.00 0.00 C ATOM 539 C PHE A 37 10.929 -1.908 5.121 1.00 0.00 C ATOM 540 O PHE A 37 11.674 -2.505 5.899 1.00 0.00 O ATOM 541 CB PHE A 37 12.708 -0.352 4.300 1.00 0.00 C ATOM 542 CG PHE A 37 12.977 0.672 3.233 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.598 1.993 3.412 1.00 0.00 C ATOM 544 CD2 PHE A 37 13.609 0.313 2.054 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.843 2.935 2.431 1.00 0.00 C ATOM 546 CE2 PHE A 37 13.856 1.252 1.070 1.00 0.00 C ATOM 547 CZ PHE A 37 13.475 2.566 1.260 1.00 0.00 C ATOM 0 H PHE A 37 11.568 0.590 6.429 1.00 0.00 H new ATOM 0 HA PHE A 37 10.625 -0.276 3.776 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.269 -0.087 5.196 1.00 0.00 H new ATOM 0 HB3 PHE A 37 13.081 -1.320 3.965 1.00 0.00 H new ATOM 0 HD1 PHE A 37 12.106 2.289 4.327 1.00 0.00 H new ATOM 0 HD2 PHE A 37 13.912 -0.712 1.902 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.540 3.961 2.580 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.346 0.958 0.154 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.671 3.303 0.495 1.00 0.00 H new ATOM 557 N PRO A 38 9.813 -2.467 4.629 1.00 0.00 N ATOM 558 CA PRO A 38 9.391 -3.828 4.975 1.00 0.00 C ATOM 559 C PRO A 38 10.305 -4.890 4.374 1.00 0.00 C ATOM 560 O PRO A 38 11.255 -4.573 3.658 1.00 0.00 O ATOM 561 CB PRO A 38 7.987 -3.927 4.371 1.00 0.00 C ATOM 562 CG PRO A 38 7.983 -2.939 3.256 1.00 0.00 C ATOM 563 CD PRO A 38 8.879 -1.815 3.696 1.00 0.00 C ATOM 0 HA PRO A 38 9.422 -4.003 6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.782 -4.934 4.008 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.221 -3.693 5.110 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.348 -3.390 2.333 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.974 -2.579 3.057 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.403 -1.365 2.852 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.315 -1.019 4.183 1.00 0.00 H new ATOM 571 N THR A 39 10.013 -6.152 4.671 1.00 0.00 N ATOM 572 CA THR A 39 10.808 -7.261 4.160 1.00 0.00 C ATOM 573 C THR A 39 9.922 -8.338 3.545 1.00 0.00 C ATOM 574 O THR A 39 8.763 -8.492 3.929 1.00 0.00 O ATOM 575 CB THR A 39 11.668 -7.893 5.271 1.00 0.00 C ATOM 576 OG1 THR A 39 12.245 -9.119 4.806 1.00 0.00 O ATOM 577 CG2 THR A 39 10.836 -8.158 6.516 1.00 0.00 C ATOM 0 H THR A 39 9.231 -6.432 5.263 1.00 0.00 H new ATOM 0 HA THR A 39 11.463 -6.852 3.391 1.00 0.00 H new ATOM 0 HB THR A 39 12.462 -7.192 5.528 1.00 0.00 H new ATOM 0 HG1 THR A 39 12.792 -9.514 5.517 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.465 -8.604 7.286 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.423 -7.219 6.884 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.023 -8.841 6.271 1.00 0.00 H new ATOM 585 N GLN A 40 10.474 -9.079 2.591 1.00 0.00 N ATOM 586 CA GLN A 40 9.732 -10.141 1.923 1.00 0.00 C ATOM 587 C GLN A 40 8.760 -10.814 2.887 1.00 0.00 C ATOM 588 O GLN A 40 7.606 -11.069 2.543 1.00 0.00 O ATOM 589 CB GLN A 40 10.695 -11.180 1.345 1.00 0.00 C ATOM 590 CG GLN A 40 11.577 -10.636 0.233 1.00 0.00 C ATOM 591 CD GLN A 40 10.808 -9.800 -0.769 1.00 0.00 C ATOM 592 OE1 GLN A 40 9.986 -10.317 -1.525 1.00 0.00 O ATOM 593 NE2 GLN A 40 11.068 -8.497 -0.777 1.00 0.00 N ATOM 0 H GLN A 40 11.433 -8.964 2.263 1.00 0.00 H new ATOM 0 HA GLN A 40 9.160 -9.694 1.110 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.328 -11.562 2.146 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.120 -12.023 0.962 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.373 -10.032 0.669 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.055 -11.467 -0.285 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.758 -8.111 -0.132 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.578 -7.883 -1.428 1.00 0.00 H new ATOM 602 N ALA A 41 9.233 -11.100 4.096 1.00 0.00 N ATOM 603 CA ALA A 41 8.405 -11.740 5.110 1.00 0.00 C ATOM 604 C ALA A 41 7.258 -10.832 5.536 1.00 0.00 C ATOM 605 O ALA A 41 6.090 -11.202 5.430 1.00 0.00 O ATOM 606 CB ALA A 41 9.251 -12.129 6.313 1.00 0.00 C ATOM 0 H ALA A 41 10.187 -10.898 4.397 1.00 0.00 H new ATOM 0 HA ALA A 41 7.975 -12.643 4.676 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.620 -12.606 7.063 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.031 -12.823 6.000 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.709 -11.237 6.739 1.00 0.00 H new ATOM 612 N GLU A 42 7.600 -9.643 6.022 1.00 0.00 N ATOM 613 CA GLU A 42 6.598 -8.683 6.467 1.00 0.00 C ATOM 614 C GLU A 42 5.522 -8.487 5.401 1.00 0.00 C ATOM 615 O GLU A 42 4.368 -8.868 5.593 1.00 0.00 O ATOM 616 CB GLU A 42 7.256 -7.340 6.797 1.00 0.00 C ATOM 617 CG GLU A 42 6.358 -6.402 7.586 1.00 0.00 C ATOM 618 CD GLU A 42 6.088 -6.899 8.993 1.00 0.00 C ATOM 619 OE1 GLU A 42 6.985 -7.545 9.576 1.00 0.00 O ATOM 620 OE2 GLU A 42 4.980 -6.645 9.511 1.00 0.00 O ATOM 0 H GLU A 42 8.563 -9.322 6.117 1.00 0.00 H new ATOM 0 HA GLU A 42 6.127 -9.079 7.367 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.168 -7.521 7.366 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.552 -6.852 5.869 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.822 -5.417 7.635 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.411 -6.282 7.059 1.00 0.00 H new ATOM 627 N LEU A 43 5.911 -7.888 4.281 1.00 0.00 N ATOM 628 CA LEU A 43 4.980 -7.640 3.185 1.00 0.00 C ATOM 629 C LEU A 43 4.008 -8.803 3.022 1.00 0.00 C ATOM 630 O LEU A 43 2.794 -8.633 3.143 1.00 0.00 O ATOM 631 CB LEU A 43 5.748 -7.415 1.881 1.00 0.00 C ATOM 632 CG LEU A 43 6.190 -5.977 1.603 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.129 -5.932 0.405 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.982 -5.082 1.370 1.00 0.00 C ATOM 0 H LEU A 43 6.863 -7.565 4.108 1.00 0.00 H new ATOM 0 HA LEU A 43 4.407 -6.744 3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.633 -8.051 1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.123 -7.749 1.052 1.00 0.00 H new ATOM 0 HG LEU A 43 6.727 -5.606 2.476 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.434 -4.902 0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.010 -6.540 0.610 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.616 -6.321 -0.474 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.316 -4.063 1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.417 -5.450 0.514 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.346 -5.091 2.255 1.00 0.00 H new ATOM 646 N ASP A 44 4.547 -9.986 2.750 1.00 0.00 N ATOM 647 CA ASP A 44 3.728 -11.180 2.574 1.00 0.00 C ATOM 648 C ASP A 44 2.564 -11.189 3.559 1.00 0.00 C ATOM 649 O ASP A 44 1.438 -11.537 3.202 1.00 0.00 O ATOM 650 CB ASP A 44 4.578 -12.437 2.756 1.00 0.00 C ATOM 651 CG ASP A 44 3.853 -13.694 2.310 1.00 0.00 C ATOM 652 OD1 ASP A 44 3.009 -13.598 1.393 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.131 -14.771 2.877 1.00 0.00 O ATOM 0 H ASP A 44 5.549 -10.144 2.646 1.00 0.00 H new ATOM 0 HA ASP A 44 3.323 -11.169 1.562 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.502 -12.333 2.188 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.858 -12.535 3.805 1.00 0.00 H new ATOM 658 N ARG A 45 2.843 -10.806 4.801 1.00 0.00 N ATOM 659 CA ARG A 45 1.821 -10.773 5.840 1.00 0.00 C ATOM 660 C ARG A 45 0.920 -9.552 5.676 1.00 0.00 C ATOM 661 O ARG A 45 -0.301 -9.645 5.811 1.00 0.00 O ATOM 662 CB ARG A 45 2.469 -10.760 7.224 1.00 0.00 C ATOM 663 CG ARG A 45 1.575 -11.318 8.320 1.00 0.00 C ATOM 664 CD ARG A 45 2.332 -11.474 9.630 1.00 0.00 C ATOM 665 NE ARG A 45 2.967 -12.785 9.743 1.00 0.00 N ATOM 666 CZ ARG A 45 2.320 -13.886 10.111 1.00 0.00 C ATOM 667 NH1 ARG A 45 1.028 -13.833 10.402 1.00 0.00 N ATOM 668 NH2 ARG A 45 2.968 -15.041 10.190 1.00 0.00 N ATOM 0 H ARG A 45 3.769 -10.514 5.112 1.00 0.00 H new ATOM 0 HA ARG A 45 1.210 -11.671 5.742 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.392 -11.339 7.189 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.744 -9.736 7.477 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.722 -10.656 8.468 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.178 -12.285 8.010 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.092 -10.696 9.705 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.646 -11.331 10.465 1.00 0.00 H new ATOM 0 HE ARG A 45 3.961 -12.859 9.528 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.528 -12.946 10.344 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.534 -14.679 10.684 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.963 -15.084 9.968 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.472 -15.886 10.472 1.00 0.00 H new ATOM 682 N LEU A 46 1.530 -8.408 5.386 1.00 0.00 N ATOM 683 CA LEU A 46 0.785 -7.167 5.205 1.00 0.00 C ATOM 684 C LEU A 46 -0.256 -7.314 4.099 1.00 0.00 C ATOM 685 O LEU A 46 -1.433 -7.010 4.295 1.00 0.00 O ATOM 686 CB LEU A 46 1.738 -6.019 4.874 1.00 0.00 C ATOM 687 CG LEU A 46 2.927 -5.842 5.818 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.835 -4.722 5.331 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.448 -5.563 7.235 1.00 0.00 C ATOM 0 H LEU A 46 2.539 -8.314 5.271 1.00 0.00 H new ATOM 0 HA LEU A 46 0.269 -6.943 6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.120 -6.170 3.864 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.167 -5.091 4.863 1.00 0.00 H new ATOM 0 HG LEU A 46 3.500 -6.769 5.825 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.676 -4.611 6.016 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.208 -4.963 4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.273 -3.789 5.292 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.309 -5.440 7.892 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.851 -4.651 7.244 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.841 -6.398 7.585 1.00 0.00 H new ATOM 701 N ARG A 47 0.185 -7.785 2.937 1.00 0.00 N ATOM 702 CA ARG A 47 -0.707 -7.972 1.799 1.00 0.00 C ATOM 703 C ARG A 47 -1.894 -8.853 2.180 1.00 0.00 C ATOM 704 O ARG A 47 -3.038 -8.398 2.194 1.00 0.00 O ATOM 705 CB ARG A 47 0.050 -8.598 0.628 1.00 0.00 C ATOM 706 CG ARG A 47 0.990 -7.632 -0.076 1.00 0.00 C ATOM 707 CD ARG A 47 1.753 -8.316 -1.199 1.00 0.00 C ATOM 708 NE ARG A 47 2.798 -9.200 -0.692 1.00 0.00 N ATOM 709 CZ ARG A 47 3.242 -10.267 -1.348 1.00 0.00 C ATOM 710 NH1 ARG A 47 2.733 -10.580 -2.532 1.00 0.00 N ATOM 711 NH2 ARG A 47 4.196 -11.024 -0.821 1.00 0.00 N ATOM 0 H ARG A 47 1.155 -8.044 2.759 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.082 -6.994 1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.624 -9.450 0.992 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.670 -8.983 -0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.419 -6.796 -0.479 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.695 -7.218 0.645 1.00 0.00 H new ATOM 0 HD2 ARG A 47 1.058 -8.890 -1.812 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.199 -7.561 -1.846 1.00 0.00 H new ATOM 0 HE ARG A 47 3.210 -8.987 0.216 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.999 -10.001 -2.941 1.00 0.00 H new ATOM 0 HH12 ARG A 47 3.075 -11.399 -3.034 1.00 0.00 H new ATOM 0 HH21 ARG A 47 4.590 -10.787 0.090 1.00 0.00 H new ATOM 0 HH22 ARG A 47 4.535 -11.842 -1.326 1.00 0.00 H new ATOM 725 N VAL A 48 -1.614 -10.115 2.488 1.00 0.00 N ATOM 726 CA VAL A 48 -2.657 -11.058 2.871 1.00 0.00 C ATOM 727 C VAL A 48 -3.508 -10.507 4.010 1.00 0.00 C ATOM 728 O VAL A 48 -4.733 -10.610 3.987 1.00 0.00 O ATOM 729 CB VAL A 48 -2.060 -12.413 3.298 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.968 -12.210 4.339 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.151 -13.330 3.830 1.00 0.00 C ATOM 0 H VAL A 48 -0.673 -10.508 2.480 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.286 -11.207 1.993 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.613 -12.886 2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.558 -13.177 4.629 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.175 -11.591 3.919 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.388 -11.716 5.215 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.713 -14.283 4.127 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.628 -12.865 4.693 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.895 -13.500 3.052 1.00 0.00 H new ATOM 741 N GLU A 49 -2.847 -9.922 5.004 1.00 0.00 N ATOM 742 CA GLU A 49 -3.543 -9.355 6.154 1.00 0.00 C ATOM 743 C GLU A 49 -4.555 -8.302 5.711 1.00 0.00 C ATOM 744 O GLU A 49 -5.762 -8.466 5.897 1.00 0.00 O ATOM 745 CB GLU A 49 -2.541 -8.735 7.129 1.00 0.00 C ATOM 746 CG GLU A 49 -1.808 -9.759 7.980 1.00 0.00 C ATOM 747 CD GLU A 49 -2.593 -10.163 9.212 1.00 0.00 C ATOM 748 OE1 GLU A 49 -2.969 -9.266 9.996 1.00 0.00 O ATOM 749 OE2 GLU A 49 -2.832 -11.376 9.393 1.00 0.00 O ATOM 0 H GLU A 49 -1.832 -9.828 5.036 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.078 -10.161 6.657 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.811 -8.153 6.566 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.066 -8.040 7.784 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.602 -10.644 7.379 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -0.845 -9.350 8.285 1.00 0.00 H new ATOM 756 N THR A 50 -4.056 -7.219 5.122 1.00 0.00 N ATOM 757 CA THR A 50 -4.916 -6.139 4.654 1.00 0.00 C ATOM 758 C THR A 50 -5.646 -6.533 3.375 1.00 0.00 C ATOM 759 O THR A 50 -6.487 -5.786 2.873 1.00 0.00 O ATOM 760 CB THR A 50 -4.111 -4.852 4.397 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.178 -5.062 3.331 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.365 -4.420 5.652 1.00 0.00 C ATOM 0 H THR A 50 -3.061 -7.067 4.958 1.00 0.00 H new ATOM 0 HA THR A 50 -5.645 -5.951 5.442 1.00 0.00 H new ATOM 0 HB THR A 50 -4.809 -4.063 4.118 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.505 -5.717 3.610 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.804 -3.509 5.446 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.079 -4.233 6.454 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.677 -5.209 5.956 1.00 0.00 H new ATOM 770 N LYS A 51 -5.318 -7.709 2.849 1.00 0.00 N ATOM 771 CA LYS A 51 -5.944 -8.202 1.630 1.00 0.00 C ATOM 772 C LYS A 51 -5.618 -7.297 0.446 1.00 0.00 C ATOM 773 O LYS A 51 -6.500 -6.935 -0.334 1.00 0.00 O ATOM 774 CB LYS A 51 -7.461 -8.296 1.810 1.00 0.00 C ATOM 775 CG LYS A 51 -7.885 -9.276 2.891 1.00 0.00 C ATOM 776 CD LYS A 51 -7.628 -10.714 2.469 1.00 0.00 C ATOM 777 CE LYS A 51 -8.455 -11.690 3.291 1.00 0.00 C ATOM 778 NZ LYS A 51 -7.932 -11.831 4.678 1.00 0.00 N ATOM 0 H LYS A 51 -4.622 -8.338 3.249 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.547 -9.196 1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.852 -7.308 2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.913 -8.593 0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.341 -9.063 3.811 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.945 -9.143 3.109 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.867 -10.833 1.412 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.569 -10.945 2.584 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.490 -11.349 3.326 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.457 -12.665 2.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.523 -12.505 5.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.953 -12.181 4.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.954 -10.906 5.153 1.00 0.00 H new ATOM 792 N LEU A 52 -4.346 -6.935 0.317 1.00 0.00 N ATOM 793 CA LEU A 52 -3.902 -6.074 -0.773 1.00 0.00 C ATOM 794 C LEU A 52 -2.742 -6.709 -1.532 1.00 0.00 C ATOM 795 O LEU A 52 -2.170 -7.705 -1.092 1.00 0.00 O ATOM 796 CB LEU A 52 -3.483 -4.707 -0.231 1.00 0.00 C ATOM 797 CG LEU A 52 -4.493 -4.008 0.681 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.794 -2.996 1.576 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.579 -3.333 -0.143 1.00 0.00 C ATOM 0 H LEU A 52 -3.604 -7.225 0.954 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.736 -5.945 -1.463 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.549 -4.827 0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.273 -4.052 -1.077 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.961 -4.761 1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.529 -2.509 2.217 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.054 -3.506 2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.297 -2.247 0.959 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.288 -2.841 0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.127 -2.592 -0.803 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.101 -4.081 -0.740 1.00 0.00 H new ATOM 811 N SER A 53 -2.399 -6.124 -2.676 1.00 0.00 N ATOM 812 CA SER A 53 -1.308 -6.634 -3.499 1.00 0.00 C ATOM 813 C SER A 53 -0.028 -5.841 -3.254 1.00 0.00 C ATOM 814 O SER A 53 -0.045 -4.799 -2.598 1.00 0.00 O ATOM 815 CB SER A 53 -1.685 -6.572 -4.979 1.00 0.00 C ATOM 816 OG SER A 53 -2.357 -7.753 -5.384 1.00 0.00 O ATOM 0 H SER A 53 -2.861 -5.297 -3.054 1.00 0.00 H new ATOM 0 HA SER A 53 -1.130 -7.673 -3.221 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.323 -5.707 -5.159 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.787 -6.436 -5.581 1.00 0.00 H new ATOM 0 HG SER A 53 -2.589 -7.688 -6.334 1.00 0.00 H new ATOM 822 N ARG A 54 1.083 -6.341 -3.786 1.00 0.00 N ATOM 823 CA ARG A 54 2.373 -5.682 -3.626 1.00 0.00 C ATOM 824 C ARG A 54 2.284 -4.211 -4.022 1.00 0.00 C ATOM 825 O ARG A 54 2.841 -3.342 -3.351 1.00 0.00 O ATOM 826 CB ARG A 54 3.438 -6.385 -4.471 1.00 0.00 C ATOM 827 CG ARG A 54 3.823 -7.757 -3.944 1.00 0.00 C ATOM 828 CD ARG A 54 4.862 -7.658 -2.838 1.00 0.00 C ATOM 829 NE ARG A 54 6.195 -7.371 -3.362 1.00 0.00 N ATOM 830 CZ ARG A 54 6.888 -8.219 -4.112 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.377 -9.403 -4.424 1.00 0.00 N ATOM 832 NH2 ARG A 54 8.094 -7.885 -4.551 1.00 0.00 N ATOM 0 H ARG A 54 1.115 -7.202 -4.332 1.00 0.00 H new ATOM 0 HA ARG A 54 2.655 -5.742 -2.575 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.071 -6.487 -5.492 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.329 -5.758 -4.514 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.936 -8.265 -3.567 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.215 -8.364 -4.760 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.572 -6.875 -2.137 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.886 -8.593 -2.279 1.00 0.00 H new ATOM 0 HE ARG A 54 6.616 -6.469 -3.139 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.450 -9.663 -4.087 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.911 -10.053 -5.000 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.490 -6.976 -4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.626 -8.537 -5.127 1.00 0.00 H new ATOM 846 N ARG A 55 1.581 -3.940 -5.117 1.00 0.00 N ATOM 847 CA ARG A 55 1.421 -2.575 -5.605 1.00 0.00 C ATOM 848 C ARG A 55 0.622 -1.734 -4.613 1.00 0.00 C ATOM 849 O ARG A 55 1.095 -0.700 -4.141 1.00 0.00 O ATOM 850 CB ARG A 55 0.723 -2.575 -6.966 1.00 0.00 C ATOM 851 CG ARG A 55 0.405 -1.184 -7.488 1.00 0.00 C ATOM 852 CD ARG A 55 -0.766 -1.206 -8.457 1.00 0.00 C ATOM 853 NE ARG A 55 -1.277 0.135 -8.728 1.00 0.00 N ATOM 854 CZ ARG A 55 -1.955 0.456 -9.825 1.00 0.00 C ATOM 855 NH1 ARG A 55 -2.201 -0.464 -10.749 1.00 0.00 N ATOM 856 NH2 ARG A 55 -2.389 1.697 -10.000 1.00 0.00 N ATOM 0 H ARG A 55 1.113 -4.648 -5.683 1.00 0.00 H new ATOM 0 HA ARG A 55 2.413 -2.136 -5.713 1.00 0.00 H new ATOM 0 HB2 ARG A 55 1.356 -3.089 -7.689 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -0.203 -3.146 -6.890 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.174 -0.525 -6.651 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.283 -0.772 -7.986 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.454 -1.671 -9.392 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -1.565 -1.822 -8.046 1.00 0.00 H new ATOM 0 HE ARG A 55 -1.104 0.865 -8.037 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -1.870 -1.420 -10.618 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -2.722 -0.215 -11.590 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -2.203 2.407 -9.292 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -2.909 1.941 -10.843 1.00 0.00 H new ATOM 870 N GLU A 56 -0.589 -2.186 -4.300 1.00 0.00 N ATOM 871 CA GLU A 56 -1.451 -1.473 -3.366 1.00 0.00 C ATOM 872 C GLU A 56 -0.639 -0.885 -2.215 1.00 0.00 C ATOM 873 O GLU A 56 -0.790 0.287 -1.873 1.00 0.00 O ATOM 874 CB GLU A 56 -2.530 -2.411 -2.818 1.00 0.00 C ATOM 875 CG GLU A 56 -3.809 -2.414 -3.639 1.00 0.00 C ATOM 876 CD GLU A 56 -3.767 -3.413 -4.779 1.00 0.00 C ATOM 877 OE1 GLU A 56 -4.117 -4.590 -4.547 1.00 0.00 O ATOM 878 OE2 GLU A 56 -3.385 -3.021 -5.901 1.00 0.00 O ATOM 0 H GLU A 56 -0.994 -3.042 -4.680 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.929 -0.655 -3.904 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.132 -3.425 -2.778 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.766 -2.121 -1.794 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.653 -2.645 -2.989 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.980 -1.416 -4.042 1.00 0.00 H new ATOM 885 N ILE A 57 0.219 -1.710 -1.624 1.00 0.00 N ATOM 886 CA ILE A 57 1.054 -1.272 -0.512 1.00 0.00 C ATOM 887 C ILE A 57 2.194 -0.386 -0.999 1.00 0.00 C ATOM 888 O ILE A 57 2.436 0.690 -0.451 1.00 0.00 O ATOM 889 CB ILE A 57 1.641 -2.472 0.256 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.520 -3.336 0.831 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.566 -1.989 1.364 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.979 -4.710 1.271 1.00 0.00 C ATOM 0 H ILE A 57 0.354 -2.684 -1.896 1.00 0.00 H new ATOM 0 HA ILE A 57 0.414 -0.700 0.160 1.00 0.00 H new ATOM 0 HB ILE A 57 2.222 -3.080 -0.438 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.076 -2.821 1.682 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.263 -3.447 0.081 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.973 -2.848 1.898 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.382 -1.411 0.931 1.00 0.00 H new ATOM 0 HG23 ILE A 57 2.006 -1.362 2.058 1.00 0.00 H new ATOM 0 HD11 ILE A 57 0.131 -5.267 1.668 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.397 -5.245 0.418 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.741 -4.609 2.044 1.00 0.00 H new ATOM 904 N ASP A 58 2.895 -0.843 -2.031 1.00 0.00 N ATOM 905 CA ASP A 58 4.008 -0.090 -2.593 1.00 0.00 C ATOM 906 C ASP A 58 3.658 1.389 -2.717 1.00 0.00 C ATOM 907 O ASP A 58 4.446 2.258 -2.342 1.00 0.00 O ATOM 908 CB ASP A 58 4.391 -0.651 -3.964 1.00 0.00 C ATOM 909 CG ASP A 58 5.426 -1.756 -3.869 1.00 0.00 C ATOM 910 OD1 ASP A 58 5.342 -2.567 -2.924 1.00 0.00 O ATOM 911 OD2 ASP A 58 6.321 -1.806 -4.738 1.00 0.00 O ATOM 0 H ASP A 58 2.711 -1.732 -2.495 1.00 0.00 H new ATOM 0 HA ASP A 58 4.857 -0.189 -1.917 1.00 0.00 H new ATOM 0 HB2 ASP A 58 3.499 -1.035 -4.459 1.00 0.00 H new ATOM 0 HB3 ASP A 58 4.780 0.154 -4.587 1.00 0.00 H new ATOM 916 N SER A 59 2.471 1.669 -3.244 1.00 0.00 N ATOM 917 CA SER A 59 2.017 3.044 -3.421 1.00 0.00 C ATOM 918 C SER A 59 1.903 3.756 -2.076 1.00 0.00 C ATOM 919 O SER A 59 2.361 4.888 -1.920 1.00 0.00 O ATOM 920 CB SER A 59 0.667 3.069 -4.141 1.00 0.00 C ATOM 921 OG SER A 59 0.405 4.351 -4.687 1.00 0.00 O ATOM 0 H SER A 59 1.805 0.962 -3.556 1.00 0.00 H new ATOM 0 HA SER A 59 2.754 3.569 -4.029 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.661 2.323 -4.936 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.126 2.798 -3.444 1.00 0.00 H new ATOM 0 HG SER A 59 -0.462 4.341 -5.143 1.00 0.00 H new ATOM 927 N TRP A 60 1.290 3.083 -1.109 1.00 0.00 N ATOM 928 CA TRP A 60 1.114 3.651 0.223 1.00 0.00 C ATOM 929 C TRP A 60 2.459 4.020 0.839 1.00 0.00 C ATOM 930 O TRP A 60 2.683 5.168 1.222 1.00 0.00 O ATOM 931 CB TRP A 60 0.380 2.660 1.128 1.00 0.00 C ATOM 932 CG TRP A 60 -0.198 3.295 2.357 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.409 3.916 2.465 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.412 3.371 3.650 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.590 4.375 3.748 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.488 4.053 4.495 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.628 2.930 4.177 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.206 4.303 5.836 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.906 3.177 5.508 1.00 0.00 C ATOM 940 CH2 TRP A 60 0.992 3.857 6.326 1.00 0.00 C ATOM 0 H TRP A 60 0.907 2.144 -1.222 1.00 0.00 H new ATOM 0 HA TRP A 60 0.517 4.558 0.129 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.421 2.186 0.561 1.00 0.00 H new ATOM 0 HB3 TRP A 60 1.070 1.871 1.426 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.120 4.030 1.660 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.412 4.874 4.089 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.338 2.405 3.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.907 4.830 6.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.843 2.841 5.926 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.238 4.032 7.363 1.00 0.00 H new ATOM 951 N PHE A 61 3.352 3.040 0.931 1.00 0.00 N ATOM 952 CA PHE A 61 4.676 3.263 1.501 1.00 0.00 C ATOM 953 C PHE A 61 5.434 4.331 0.716 1.00 0.00 C ATOM 954 O PHE A 61 5.916 5.310 1.285 1.00 0.00 O ATOM 955 CB PHE A 61 5.476 1.959 1.512 1.00 0.00 C ATOM 956 CG PHE A 61 5.109 1.040 2.642 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.803 0.606 2.802 1.00 0.00 C ATOM 958 CD2 PHE A 61 6.069 0.612 3.544 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.461 -0.240 3.840 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.733 -0.235 4.585 1.00 0.00 C ATOM 961 CZ PHE A 61 4.427 -0.660 4.733 1.00 0.00 C ATOM 0 H PHE A 61 3.183 2.084 0.618 1.00 0.00 H new ATOM 0 HA PHE A 61 4.549 3.612 2.526 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.321 1.439 0.567 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.538 2.194 1.576 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.043 0.933 2.107 1.00 0.00 H new ATOM 0 HD2 PHE A 61 7.091 0.943 3.433 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.440 -0.572 3.953 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.491 -0.563 5.281 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.162 -1.320 5.546 1.00 0.00 H new ATOM 971 N SER A 62 5.535 4.132 -0.595 1.00 0.00 N ATOM 972 CA SER A 62 6.237 5.076 -1.458 1.00 0.00 C ATOM 973 C SER A 62 5.894 6.514 -1.084 1.00 0.00 C ATOM 974 O SER A 62 6.781 7.353 -0.926 1.00 0.00 O ATOM 975 CB SER A 62 5.881 4.818 -2.924 1.00 0.00 C ATOM 976 OG SER A 62 6.718 3.822 -3.484 1.00 0.00 O ATOM 0 H SER A 62 5.140 3.327 -1.082 1.00 0.00 H new ATOM 0 HA SER A 62 7.308 4.931 -1.320 1.00 0.00 H new ATOM 0 HB2 SER A 62 4.839 4.506 -2.999 1.00 0.00 H new ATOM 0 HB3 SER A 62 5.979 5.742 -3.493 1.00 0.00 H new ATOM 0 HG SER A 62 6.312 2.940 -3.350 1.00 0.00 H new ATOM 982 N GLU A 63 4.601 6.791 -0.943 1.00 0.00 N ATOM 983 CA GLU A 63 4.141 8.128 -0.588 1.00 0.00 C ATOM 984 C GLU A 63 4.493 8.458 0.860 1.00 0.00 C ATOM 985 O GLU A 63 5.137 9.470 1.138 1.00 0.00 O ATOM 986 CB GLU A 63 2.629 8.243 -0.797 1.00 0.00 C ATOM 987 CG GLU A 63 2.241 8.723 -2.185 1.00 0.00 C ATOM 988 CD GLU A 63 0.931 9.486 -2.193 1.00 0.00 C ATOM 989 OE1 GLU A 63 0.778 10.411 -1.370 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.059 9.157 -3.025 1.00 0.00 O ATOM 0 H GLU A 63 3.854 6.108 -1.069 1.00 0.00 H new ATOM 0 HA GLU A 63 4.646 8.843 -1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 63 2.171 7.270 -0.617 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.220 8.930 -0.057 1.00 0.00 H new ATOM 0 HG2 GLU A 63 3.032 9.362 -2.579 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.162 7.865 -2.853 1.00 0.00 H new ATOM 997 N ARG A 64 4.064 7.597 1.777 1.00 0.00 N ATOM 998 CA ARG A 64 4.332 7.798 3.196 1.00 0.00 C ATOM 999 C ARG A 64 5.744 8.334 3.413 1.00 0.00 C ATOM 1000 O ARG A 64 5.933 9.382 4.029 1.00 0.00 O ATOM 1001 CB ARG A 64 4.149 6.486 3.962 1.00 0.00 C ATOM 1002 CG ARG A 64 3.816 6.680 5.432 1.00 0.00 C ATOM 1003 CD ARG A 64 2.482 7.385 5.613 1.00 0.00 C ATOM 1004 NE ARG A 64 2.042 7.378 7.006 1.00 0.00 N ATOM 1005 CZ ARG A 64 1.133 8.214 7.494 1.00 0.00 C ATOM 1006 NH1 ARG A 64 0.569 9.119 6.707 1.00 0.00 N ATOM 1007 NH2 ARG A 64 0.786 8.145 8.773 1.00 0.00 N ATOM 0 H ARG A 64 3.530 6.755 1.563 1.00 0.00 H new ATOM 0 HA ARG A 64 3.622 8.534 3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.354 5.908 3.491 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.062 5.897 3.880 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.787 5.711 5.930 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.604 7.261 5.911 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.566 8.414 5.265 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.729 6.899 4.993 1.00 0.00 H new ATOM 0 HE ARG A 64 2.456 6.693 7.639 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.833 9.175 5.723 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.129 9.760 7.085 1.00 0.00 H new ATOM 0 HH21 ARG A 64 1.218 7.450 9.382 1.00 0.00 H new ATOM 0 HH22 ARG A 64 0.088 8.787 9.147 1.00 0.00 H new ATOM 1021 N ARG A 65 6.731 7.606 2.902 1.00 0.00 N ATOM 1022 CA ARG A 65 8.127 8.006 3.041 1.00 0.00 C ATOM 1023 C ARG A 65 8.307 9.480 2.690 1.00 0.00 C ATOM 1024 O ARG A 65 8.987 10.220 3.401 1.00 0.00 O ATOM 1025 CB ARG A 65 9.018 7.144 2.145 1.00 0.00 C ATOM 1026 CG ARG A 65 9.067 5.682 2.560 1.00 0.00 C ATOM 1027 CD ARG A 65 10.418 5.058 2.241 1.00 0.00 C ATOM 1028 NE ARG A 65 10.341 3.602 2.161 1.00 0.00 N ATOM 1029 CZ ARG A 65 9.990 2.944 1.060 1.00 0.00 C ATOM 1030 NH1 ARG A 65 9.685 3.611 -0.046 1.00 0.00 N ATOM 1031 NH2 ARG A 65 9.944 1.619 1.065 1.00 0.00 N ATOM 0 H ARG A 65 6.591 6.736 2.388 1.00 0.00 H new ATOM 0 HA ARG A 65 8.420 7.860 4.081 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.658 7.210 1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 65 10.030 7.550 2.155 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.870 5.599 3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.280 5.130 2.047 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.786 5.454 1.295 1.00 0.00 H new ATOM 0 HD3 ARG A 65 11.139 5.342 3.008 1.00 0.00 H new ATOM 0 HE ARG A 65 10.569 3.060 2.995 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.720 4.630 -0.053 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.416 3.104 -0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 65 10.178 1.104 1.914 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.675 1.115 0.220 1.00 0.00 H new