USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 434 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 45 CYS SG : rot 142:sc= 0.758 USER MOD Set 1.2: A 47 ASN : amide:sc= -1.52 X(o=0.48,f=0.18) USER MOD Set 1.3: A 48 CYS SG : rot -54:sc= 0.86 USER MOD Set 1.4: A 50 HIS : no HD1:sc= 0 X(o=0.48,f=0.47) USER MOD Set 1.5: A 73 CYS SG : rot -126:sc= 0.326 USER MOD Set 1.6: A 76 CYS SG : rot 84:sc= 0.0529 USER MOD Set 2.1: A 29 CYS SG : rot -90:sc= 0.414 USER MOD Set 2.2: A 31 GLN : amide:sc= -0.166 X(o=0.55,f=0.71) USER MOD Set 2.3: A 32 CYS SG : rot -134:sc= -0.45 USER MOD Set 2.4: A 53 CYS SG : rot -45:sc= 0.391 USER MOD Set 2.5: A 55 THR OG1 : rot -150:sc= 0.0569 USER MOD Set 2.6: A 56 CYS SG : rot 153:sc= 0.303 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-4.7!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 156:sc=-0.00859 (180deg=-0.295) USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.271 X(o=-0.27,f=-0.64) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 57 SER OG : rot -60:sc= 1.25 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -0.213 X(o=-0.21,f=-0.21) USER MOD Single : A 65 SER OG : rot 180:sc= 0.00386 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 77 HIS : no HD1:sc= -3.85! K(o=-3.9!,f=-2.8) USER MOD Single : A 78 THR OG1 : rot 80:sc= 1.21 USER MOD Single : A 82 GLN : amide:sc= -0.173 K(o=-0.17,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 1.649 12.858 10.077 1.00 0.00 N ATOM 359 CA ALA A 26 2.245 11.532 9.973 1.00 0.00 C ATOM 360 C ALA A 26 3.672 11.611 9.442 1.00 0.00 C ATOM 361 O ALA A 26 3.897 11.972 8.286 1.00 0.00 O ATOM 362 CB ALA A 26 1.396 10.640 9.078 1.00 0.00 C ATOM 0 HA ALA A 26 2.280 11.098 10.972 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.853 9.653 9.009 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.395 10.548 9.500 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.331 11.080 8.083 1.00 0.00 H new ATOM 368 N THR A 27 4.636 11.274 10.294 1.00 0.00 N ATOM 369 CA THR A 27 6.041 11.309 9.911 1.00 0.00 C ATOM 370 C THR A 27 6.523 9.935 9.461 1.00 0.00 C ATOM 371 O THR A 27 7.423 9.824 8.627 1.00 0.00 O ATOM 372 CB THR A 27 6.928 11.796 11.073 1.00 0.00 C ATOM 373 OG1 THR A 27 6.137 12.518 12.024 1.00 0.00 O ATOM 374 CG2 THR A 27 8.051 12.684 10.561 1.00 0.00 C ATOM 0 H THR A 27 4.468 10.974 11.254 1.00 0.00 H new ATOM 0 HA THR A 27 6.125 12.010 9.081 1.00 0.00 H new ATOM 0 HB THR A 27 7.368 10.923 11.556 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.708 12.823 12.760 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.664 13.016 11.399 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.668 12.122 9.860 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.627 13.552 10.056 1.00 0.00 H new ATOM 382 N HIS A 28 5.918 8.889 10.016 1.00 0.00 N ATOM 383 CA HIS A 28 6.286 7.521 9.669 1.00 0.00 C ATOM 384 C HIS A 28 5.044 6.675 9.406 1.00 0.00 C ATOM 385 O HIS A 28 3.932 7.052 9.779 1.00 0.00 O ATOM 386 CB HIS A 28 7.116 6.894 10.789 1.00 0.00 C ATOM 387 CG HIS A 28 8.531 7.383 10.832 1.00 0.00 C ATOM 388 ND1 HIS A 28 8.863 8.714 10.973 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.703 6.711 10.754 1.00 0.00 C ATOM 390 CE1 HIS A 28 10.178 8.840 10.977 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.711 7.638 10.847 1.00 0.00 N ATOM 0 H HIS A 28 5.172 8.963 10.707 1.00 0.00 H new ATOM 0 HA HIS A 28 6.883 7.552 8.758 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.638 7.105 11.746 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.118 5.811 10.666 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.823 5.644 10.640 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.724 9.767 11.071 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.710 7.432 10.820 1.00 0.00 H new ATOM 399 N CYS A 29 5.239 5.530 8.760 1.00 0.00 N ATOM 400 CA CYS A 29 4.136 4.631 8.445 1.00 0.00 C ATOM 401 C CYS A 29 3.393 4.217 9.712 1.00 0.00 C ATOM 402 O CYS A 29 3.932 4.300 10.816 1.00 0.00 O ATOM 403 CB CYS A 29 4.654 3.390 7.716 1.00 0.00 C ATOM 404 SG CYS A 29 3.383 2.508 6.754 1.00 0.00 S ATOM 0 H CYS A 29 6.152 5.203 8.444 1.00 0.00 H new ATOM 0 HA CYS A 29 3.441 5.163 7.795 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.461 3.686 7.046 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.082 2.704 8.447 1.00 0.00 H new ATOM 0 HG CYS A 29 2.816 1.610 7.504 1.00 0.00 H new ATOM 409 N ARG A 30 2.152 3.771 9.545 1.00 0.00 N ATOM 410 CA ARG A 30 1.335 3.345 10.675 1.00 0.00 C ATOM 411 C ARG A 30 1.223 1.824 10.722 1.00 0.00 C ATOM 412 O ARG A 30 0.256 1.280 11.253 1.00 0.00 O ATOM 413 CB ARG A 30 -0.060 3.966 10.585 1.00 0.00 C ATOM 414 CG ARG A 30 -0.528 4.603 11.883 1.00 0.00 C ATOM 415 CD ARG A 30 0.150 5.942 12.124 1.00 0.00 C ATOM 416 NE ARG A 30 -0.755 7.064 11.889 1.00 0.00 N ATOM 417 CZ ARG A 30 -0.527 8.296 12.330 1.00 0.00 C ATOM 418 NH1 ARG A 30 0.570 8.564 13.024 1.00 0.00 N ATOM 419 NH2 ARG A 30 -1.399 9.265 12.077 1.00 0.00 N ATOM 0 H ARG A 30 1.691 3.695 8.638 1.00 0.00 H new ATOM 0 HA ARG A 30 1.819 3.685 11.590 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.062 4.720 9.798 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.773 3.196 10.290 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.609 4.742 11.852 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.316 3.932 12.716 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.519 5.982 13.149 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.017 6.032 11.470 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.608 6.892 11.357 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.243 7.823 13.221 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.742 9.511 13.361 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.245 9.064 11.544 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.223 10.211 12.416 1.00 0.00 H new ATOM 433 N GLN A 31 2.220 1.145 10.164 1.00 0.00 N ATOM 434 CA GLN A 31 2.233 -0.313 10.142 1.00 0.00 C ATOM 435 C GLN A 31 3.661 -0.846 10.200 1.00 0.00 C ATOM 436 O GLN A 31 4.054 -1.495 11.170 1.00 0.00 O ATOM 437 CB GLN A 31 1.534 -0.831 8.884 1.00 0.00 C ATOM 438 CG GLN A 31 1.399 -2.345 8.843 1.00 0.00 C ATOM 439 CD GLN A 31 1.175 -2.873 7.440 1.00 0.00 C ATOM 440 OE1 GLN A 31 1.814 -3.837 7.017 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.263 -2.242 6.709 1.00 0.00 N ATOM 0 H GLN A 31 3.029 1.581 9.721 1.00 0.00 H new ATOM 0 HA GLN A 31 1.696 -0.669 11.021 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.542 -0.384 8.820 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.090 -0.500 8.007 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.300 -2.798 9.258 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.567 -2.649 9.479 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.243 -1.447 7.100 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.069 -2.552 5.757 1.00 0.00 H new ATOM 450 N CYS A 32 4.434 -0.567 9.156 1.00 0.00 N ATOM 451 CA CYS A 32 5.819 -1.019 9.086 1.00 0.00 C ATOM 452 C CYS A 32 6.718 -0.150 9.960 1.00 0.00 C ATOM 453 O CYS A 32 7.780 -0.587 10.402 1.00 0.00 O ATOM 454 CB CYS A 32 6.314 -0.991 7.639 1.00 0.00 C ATOM 455 SG CYS A 32 6.576 0.685 6.974 1.00 0.00 S ATOM 0 H CYS A 32 4.125 -0.030 8.346 1.00 0.00 H new ATOM 0 HA CYS A 32 5.861 -2.043 9.457 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.250 -1.546 7.576 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.592 -1.511 7.009 1.00 0.00 H new ATOM 0 HG CYS A 32 6.052 0.768 5.787 1.00 0.00 H new ATOM 460 N GLU A 33 6.285 1.083 10.205 1.00 0.00 N ATOM 461 CA GLU A 33 7.052 2.013 11.025 1.00 0.00 C ATOM 462 C GLU A 33 8.427 2.270 10.416 1.00 0.00 C ATOM 463 O GLU A 33 9.454 2.067 11.063 1.00 0.00 O ATOM 464 CB GLU A 33 7.206 1.467 12.446 1.00 0.00 C ATOM 465 CG GLU A 33 5.884 1.141 13.120 1.00 0.00 C ATOM 466 CD GLU A 33 5.936 -0.149 13.916 1.00 0.00 C ATOM 467 OE1 GLU A 33 6.243 -1.202 13.320 1.00 0.00 O ATOM 468 OE2 GLU A 33 5.670 -0.104 15.135 1.00 0.00 O ATOM 0 H GLU A 33 5.408 1.461 9.847 1.00 0.00 H new ATOM 0 HA GLU A 33 6.508 2.957 11.063 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.820 0.567 12.416 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.742 2.198 13.051 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.606 1.961 13.782 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.104 1.065 12.363 1.00 0.00 H new ATOM 475 N LYS A 34 8.438 2.719 9.165 1.00 0.00 N ATOM 476 CA LYS A 34 9.685 3.005 8.465 1.00 0.00 C ATOM 477 C LYS A 34 9.679 4.423 7.903 1.00 0.00 C ATOM 478 O LYS A 34 8.718 4.840 7.257 1.00 0.00 O ATOM 479 CB LYS A 34 9.903 1.997 7.335 1.00 0.00 C ATOM 480 CG LYS A 34 10.129 0.576 7.822 1.00 0.00 C ATOM 481 CD LYS A 34 11.324 -0.065 7.135 1.00 0.00 C ATOM 482 CE LYS A 34 11.193 -1.579 7.089 1.00 0.00 C ATOM 483 NZ LYS A 34 11.996 -2.238 8.156 1.00 0.00 N ATOM 0 H LYS A 34 7.597 2.893 8.615 1.00 0.00 H new ATOM 0 HA LYS A 34 10.503 2.920 9.181 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.036 2.012 6.674 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.762 2.310 6.741 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.287 0.581 8.900 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.236 -0.021 7.634 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.414 0.325 6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.238 0.206 7.663 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.145 -1.856 7.200 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.517 -1.942 6.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 11.880 -3.269 8.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.000 -1.994 8.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.670 -1.911 9.088 1.00 0.00 H new ATOM 497 N GLU A 35 10.759 5.158 8.151 1.00 0.00 N ATOM 498 CA GLU A 35 10.877 6.528 7.668 1.00 0.00 C ATOM 499 C GLU A 35 10.611 6.601 6.167 1.00 0.00 C ATOM 500 O GLU A 35 11.285 5.943 5.373 1.00 0.00 O ATOM 501 CB GLU A 35 12.269 7.084 7.977 1.00 0.00 C ATOM 502 CG GLU A 35 12.342 8.601 7.934 1.00 0.00 C ATOM 503 CD GLU A 35 13.758 9.111 7.748 1.00 0.00 C ATOM 504 OE1 GLU A 35 14.705 8.327 7.968 1.00 0.00 O ATOM 505 OE2 GLU A 35 13.919 10.294 7.381 1.00 0.00 O ATOM 0 H GLU A 35 11.564 4.827 8.683 1.00 0.00 H new ATOM 0 HA GLU A 35 10.130 7.132 8.182 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.577 6.742 8.965 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.982 6.674 7.262 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.717 8.968 7.120 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.932 9.007 8.859 1.00 0.00 H new ATOM 512 N PHE A 36 9.624 7.404 5.785 1.00 0.00 N ATOM 513 CA PHE A 36 9.267 7.563 4.380 1.00 0.00 C ATOM 514 C PHE A 36 10.445 8.109 3.577 1.00 0.00 C ATOM 515 O PHE A 36 11.128 9.036 4.011 1.00 0.00 O ATOM 516 CB PHE A 36 8.063 8.496 4.239 1.00 0.00 C ATOM 517 CG PHE A 36 6.783 7.904 4.754 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.118 6.925 4.033 1.00 0.00 C ATOM 519 CD2 PHE A 36 6.243 8.326 5.958 1.00 0.00 C ATOM 520 CE1 PHE A 36 4.939 6.379 4.503 1.00 0.00 C ATOM 521 CE2 PHE A 36 5.064 7.783 6.434 1.00 0.00 C ATOM 522 CZ PHE A 36 4.412 6.808 5.706 1.00 0.00 C ATOM 0 H PHE A 36 9.057 7.955 6.429 1.00 0.00 H new ATOM 0 HA PHE A 36 9.005 6.581 3.985 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.267 9.423 4.775 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.937 8.757 3.188 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.526 6.585 3.093 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.749 9.088 6.532 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.430 5.618 3.931 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.654 8.121 7.374 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.492 6.381 6.076 1.00 0.00 H new ATOM 532 N SER A 37 10.676 7.526 2.405 1.00 0.00 N ATOM 533 CA SER A 37 11.773 7.950 1.544 1.00 0.00 C ATOM 534 C SER A 37 11.250 8.417 0.189 1.00 0.00 C ATOM 535 O SER A 37 10.130 8.089 -0.203 1.00 0.00 O ATOM 536 CB SER A 37 12.770 6.806 1.351 1.00 0.00 C ATOM 537 OG SER A 37 12.489 5.731 2.230 1.00 0.00 O ATOM 0 H SER A 37 10.118 6.759 2.030 1.00 0.00 H new ATOM 0 HA SER A 37 12.279 8.786 2.027 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.731 6.456 0.319 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.783 7.169 1.527 1.00 0.00 H new ATOM 0 HG SER A 37 13.139 5.012 2.086 1.00 0.00 H new ATOM 543 N ILE A 38 12.070 9.186 -0.521 1.00 0.00 N ATOM 544 CA ILE A 38 11.691 9.697 -1.832 1.00 0.00 C ATOM 545 C ILE A 38 11.212 8.573 -2.744 1.00 0.00 C ATOM 546 O ILE A 38 10.173 8.687 -3.394 1.00 0.00 O ATOM 547 CB ILE A 38 12.864 10.430 -2.511 1.00 0.00 C ATOM 548 CG1 ILE A 38 13.347 11.587 -1.635 1.00 0.00 C ATOM 549 CG2 ILE A 38 12.449 10.935 -3.885 1.00 0.00 C ATOM 550 CD1 ILE A 38 14.595 11.265 -0.843 1.00 0.00 C ATOM 0 H ILE A 38 13.000 9.468 -0.210 1.00 0.00 H new ATOM 0 HA ILE A 38 10.876 10.403 -1.672 1.00 0.00 H new ATOM 0 HB ILE A 38 13.688 9.727 -2.638 1.00 0.00 H new ATOM 0 HG12 ILE A 38 13.541 12.454 -2.267 1.00 0.00 H new ATOM 0 HG13 ILE A 38 12.551 11.867 -0.945 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.288 11.451 -4.352 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.149 10.092 -4.507 1.00 0.00 H new ATOM 0 HG23 ILE A 38 11.612 11.625 -3.781 1.00 0.00 H new ATOM 0 HD11 ILE A 38 14.880 12.131 -0.245 1.00 0.00 H new ATOM 0 HD12 ILE A 38 14.400 10.418 -0.185 1.00 0.00 H new ATOM 0 HD13 ILE A 38 15.406 11.014 -1.527 1.00 0.00 H new ATOM 562 N SER A 39 11.977 7.487 -2.787 1.00 0.00 N ATOM 563 CA SER A 39 11.632 6.341 -3.621 1.00 0.00 C ATOM 564 C SER A 39 10.322 5.709 -3.161 1.00 0.00 C ATOM 565 O SER A 39 9.582 5.137 -3.961 1.00 0.00 O ATOM 566 CB SER A 39 12.754 5.301 -3.584 1.00 0.00 C ATOM 567 OG SER A 39 12.556 4.375 -2.530 1.00 0.00 O ATOM 0 H SER A 39 12.840 7.376 -2.254 1.00 0.00 H new ATOM 0 HA SER A 39 11.505 6.693 -4.645 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.794 4.771 -4.535 1.00 0.00 H new ATOM 0 HB3 SER A 39 13.714 5.801 -3.457 1.00 0.00 H new ATOM 0 HG SER A 39 13.285 3.720 -2.529 1.00 0.00 H new ATOM 573 N ARG A 40 10.042 5.818 -1.866 1.00 0.00 N ATOM 574 CA ARG A 40 8.822 5.256 -1.299 1.00 0.00 C ATOM 575 C ARG A 40 7.839 6.361 -0.923 1.00 0.00 C ATOM 576 O ARG A 40 7.745 6.753 0.240 1.00 0.00 O ATOM 577 CB ARG A 40 9.150 4.410 -0.067 1.00 0.00 C ATOM 578 CG ARG A 40 7.987 3.558 0.414 1.00 0.00 C ATOM 579 CD ARG A 40 8.422 2.579 1.492 1.00 0.00 C ATOM 580 NE ARG A 40 9.328 1.558 0.971 1.00 0.00 N ATOM 581 CZ ARG A 40 9.919 0.643 1.732 1.00 0.00 C ATOM 582 NH1 ARG A 40 9.702 0.622 3.039 1.00 0.00 N ATOM 583 NH2 ARG A 40 10.730 -0.253 1.184 1.00 0.00 N ATOM 0 H ARG A 40 10.643 6.290 -1.190 1.00 0.00 H new ATOM 0 HA ARG A 40 8.358 4.622 -2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.994 3.760 -0.297 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.466 5.069 0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.199 4.203 0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.564 3.010 -0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.914 3.123 2.298 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.543 2.099 1.921 1.00 0.00 H new ATOM 0 HE ARG A 40 9.517 1.547 -0.031 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.080 1.310 3.464 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.157 -0.082 3.620 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.900 -0.239 0.178 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.184 -0.955 1.768 1.00 0.00 H new ATOM 597 N ARG A 41 7.109 6.858 -1.916 1.00 0.00 N ATOM 598 CA ARG A 41 6.134 7.919 -1.691 1.00 0.00 C ATOM 599 C ARG A 41 5.009 7.438 -0.778 1.00 0.00 C ATOM 600 O ARG A 41 4.833 6.238 -0.571 1.00 0.00 O ATOM 601 CB ARG A 41 5.555 8.400 -3.022 1.00 0.00 C ATOM 602 CG ARG A 41 6.608 8.888 -4.004 1.00 0.00 C ATOM 603 CD ARG A 41 6.722 10.404 -3.990 1.00 0.00 C ATOM 604 NE ARG A 41 6.151 11.007 -5.192 1.00 0.00 N ATOM 605 CZ ARG A 41 6.711 10.922 -6.393 1.00 0.00 C ATOM 606 NH1 ARG A 41 7.849 10.262 -6.553 1.00 0.00 N ATOM 607 NH2 ARG A 41 6.130 11.497 -7.439 1.00 0.00 N ATOM 0 H ARG A 41 7.174 6.543 -2.884 1.00 0.00 H new ATOM 0 HA ARG A 41 6.644 8.750 -1.204 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.993 7.586 -3.480 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.848 9.207 -2.830 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.573 8.447 -3.754 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.354 8.550 -5.009 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.213 10.798 -3.110 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.771 10.688 -3.905 1.00 0.00 H new ATOM 0 HE ARG A 41 5.275 11.521 -5.104 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.298 9.817 -5.752 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.276 10.199 -7.477 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.253 12.004 -7.320 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.560 11.431 -8.361 1.00 0.00 H new ATOM 621 N LYS A 42 4.251 8.384 -0.235 1.00 0.00 N ATOM 622 CA LYS A 42 3.142 8.059 0.655 1.00 0.00 C ATOM 623 C LYS A 42 1.904 7.661 -0.141 1.00 0.00 C ATOM 624 O LYS A 42 1.727 8.083 -1.285 1.00 0.00 O ATOM 625 CB LYS A 42 2.820 9.252 1.558 1.00 0.00 C ATOM 626 CG LYS A 42 3.904 9.552 2.579 1.00 0.00 C ATOM 627 CD LYS A 42 3.334 10.234 3.812 1.00 0.00 C ATOM 628 CE LYS A 42 3.719 11.704 3.864 1.00 0.00 C ATOM 629 NZ LYS A 42 3.365 12.415 2.604 1.00 0.00 N ATOM 0 H LYS A 42 4.384 9.382 -0.395 1.00 0.00 H new ATOM 0 HA LYS A 42 3.441 7.213 1.274 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.663 10.134 0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.883 9.059 2.081 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.398 8.625 2.870 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.664 10.190 2.128 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.248 10.141 3.811 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.696 9.730 4.708 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.215 12.182 4.704 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.791 11.793 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.254 13.431 2.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.121 12.277 1.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.472 12.034 2.230 1.00 0.00 H new ATOM 643 N HIS A 43 1.048 6.849 0.471 1.00 0.00 N ATOM 644 CA HIS A 43 -0.176 6.397 -0.181 1.00 0.00 C ATOM 645 C HIS A 43 -1.346 6.400 0.797 1.00 0.00 C ATOM 646 O HIS A 43 -1.329 5.692 1.805 1.00 0.00 O ATOM 647 CB HIS A 43 0.017 4.994 -0.758 1.00 0.00 C ATOM 648 CG HIS A 43 0.736 4.980 -2.072 1.00 0.00 C ATOM 649 ND1 HIS A 43 0.086 5.054 -3.286 1.00 0.00 N ATOM 650 CD2 HIS A 43 2.056 4.902 -2.358 1.00 0.00 C ATOM 651 CE1 HIS A 43 0.975 5.020 -4.262 1.00 0.00 C ATOM 652 NE2 HIS A 43 2.179 4.929 -3.726 1.00 0.00 N ATOM 0 H HIS A 43 1.179 6.491 1.417 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.402 7.088 -0.993 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.574 4.389 -0.042 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -0.959 4.524 -0.882 1.00 0.00 H new ATOM 0 HD2 HIS A 43 2.863 4.832 -1.644 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.755 5.060 -5.319 1.00 0.00 H new ATOM 0 HE2 HIS A 43 3.057 4.886 -4.244 1.00 0.00 H new ATOM 660 N HIS A 44 -2.362 7.203 0.495 1.00 0.00 N ATOM 661 CA HIS A 44 -3.541 7.299 1.348 1.00 0.00 C ATOM 662 C HIS A 44 -4.579 6.250 0.960 1.00 0.00 C ATOM 663 O HIS A 44 -4.765 5.952 -0.220 1.00 0.00 O ATOM 664 CB HIS A 44 -4.152 8.697 1.255 1.00 0.00 C ATOM 665 CG HIS A 44 -3.233 9.785 1.721 1.00 0.00 C ATOM 666 ND1 HIS A 44 -3.589 11.117 1.733 1.00 0.00 N ATOM 667 CD2 HIS A 44 -1.967 9.731 2.196 1.00 0.00 C ATOM 668 CE1 HIS A 44 -2.581 11.836 2.193 1.00 0.00 C ATOM 669 NE2 HIS A 44 -1.584 11.018 2.481 1.00 0.00 N ATOM 0 H HIS A 44 -2.392 7.796 -0.334 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.231 7.115 2.377 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.437 8.892 0.221 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.066 8.725 1.849 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.369 8.841 2.327 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.573 12.909 2.313 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.677 11.298 2.854 1.00 0.00 H new ATOM 677 N CYS A 45 -5.253 5.693 1.961 1.00 0.00 N ATOM 678 CA CYS A 45 -6.271 4.677 1.726 1.00 0.00 C ATOM 679 C CYS A 45 -7.600 5.319 1.338 1.00 0.00 C ATOM 680 O CYS A 45 -7.956 6.386 1.838 1.00 0.00 O ATOM 681 CB CYS A 45 -6.456 3.811 2.974 1.00 0.00 C ATOM 682 SG CYS A 45 -7.351 2.254 2.673 1.00 0.00 S ATOM 0 H CYS A 45 -5.112 5.929 2.943 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.936 4.047 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.476 3.579 3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.994 4.387 3.726 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.820 1.304 3.384 1.00 0.00 H new ATOM 687 N ARG A 46 -8.330 4.660 0.443 1.00 0.00 N ATOM 688 CA ARG A 46 -9.619 5.166 -0.013 1.00 0.00 C ATOM 689 C ARG A 46 -10.765 4.464 0.709 1.00 0.00 C ATOM 690 O ARG A 46 -11.904 4.477 0.245 1.00 0.00 O ATOM 691 CB ARG A 46 -9.760 4.975 -1.525 1.00 0.00 C ATOM 692 CG ARG A 46 -9.006 6.010 -2.343 1.00 0.00 C ATOM 693 CD ARG A 46 -7.626 5.509 -2.739 1.00 0.00 C ATOM 694 NE ARG A 46 -6.902 6.484 -3.551 1.00 0.00 N ATOM 695 CZ ARG A 46 -5.587 6.456 -3.735 1.00 0.00 C ATOM 696 NH1 ARG A 46 -4.855 5.507 -3.167 1.00 0.00 N ATOM 697 NH2 ARG A 46 -5.001 7.378 -4.488 1.00 0.00 N ATOM 0 H ARG A 46 -8.051 3.775 0.020 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.666 6.230 0.218 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.401 3.981 -1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -10.816 5.014 -1.791 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.577 6.254 -3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -8.909 6.930 -1.767 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.050 5.286 -1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.725 4.576 -3.294 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.436 7.227 -4.001 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.302 4.797 -2.587 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.845 5.488 -3.310 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.561 8.110 -4.926 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.991 7.355 -4.628 1.00 0.00 H new ATOM 711 N ASN A 47 -10.454 3.851 1.846 1.00 0.00 N ATOM 712 CA ASN A 47 -11.457 3.142 2.632 1.00 0.00 C ATOM 713 C ASN A 47 -11.430 3.598 4.087 1.00 0.00 C ATOM 714 O ASN A 47 -12.365 4.242 4.565 1.00 0.00 O ATOM 715 CB ASN A 47 -11.223 1.632 2.554 1.00 0.00 C ATOM 716 CG ASN A 47 -12.398 0.836 3.089 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.515 1.345 3.183 1.00 0.00 O ATOM 718 ND2 ASN A 47 -12.150 -0.420 3.441 1.00 0.00 N ATOM 0 H ASN A 47 -9.515 3.831 2.244 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.438 3.372 2.216 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.038 1.349 1.518 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.327 1.376 3.119 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.901 -1.005 3.807 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.208 -0.800 3.346 1.00 0.00 H new ATOM 725 N CYS A 48 -10.353 3.260 4.788 1.00 0.00 N ATOM 726 CA CYS A 48 -10.202 3.634 6.189 1.00 0.00 C ATOM 727 C CYS A 48 -9.654 5.052 6.317 1.00 0.00 C ATOM 728 O CYS A 48 -9.912 5.742 7.303 1.00 0.00 O ATOM 729 CB CYS A 48 -9.274 2.650 6.904 1.00 0.00 C ATOM 730 SG CYS A 48 -7.558 2.668 6.293 1.00 0.00 S ATOM 0 H CYS A 48 -9.571 2.727 4.408 1.00 0.00 H new ATOM 0 HA CYS A 48 -11.186 3.600 6.657 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.271 2.879 7.970 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.677 1.643 6.795 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.553 2.473 5.008 1.00 0.00 H new ATOM 735 N GLY A 49 -8.897 5.482 5.313 1.00 0.00 N ATOM 736 CA GLY A 49 -8.324 6.815 5.332 1.00 0.00 C ATOM 737 C GLY A 49 -7.158 6.931 6.294 1.00 0.00 C ATOM 738 O GLY A 49 -7.268 7.572 7.340 1.00 0.00 O ATOM 0 H GLY A 49 -8.670 4.930 4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.990 7.078 4.328 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.094 7.534 5.611 1.00 0.00 H new ATOM 742 N HIS A 50 -6.038 6.309 5.941 1.00 0.00 N ATOM 743 CA HIS A 50 -4.846 6.344 6.782 1.00 0.00 C ATOM 744 C HIS A 50 -3.592 6.544 5.937 1.00 0.00 C ATOM 745 O HIS A 50 -3.649 6.519 4.707 1.00 0.00 O ATOM 746 CB HIS A 50 -4.730 5.054 7.593 1.00 0.00 C ATOM 747 CG HIS A 50 -5.480 5.090 8.888 1.00 0.00 C ATOM 748 ND1 HIS A 50 -4.861 5.221 10.113 1.00 0.00 N ATOM 749 CD2 HIS A 50 -6.807 5.014 9.145 1.00 0.00 C ATOM 750 CE1 HIS A 50 -5.774 5.222 11.068 1.00 0.00 C ATOM 751 NE2 HIS A 50 -6.964 5.098 10.507 1.00 0.00 N ATOM 0 H HIS A 50 -5.930 5.775 5.079 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.939 7.186 7.467 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.099 4.223 6.992 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.678 4.857 7.798 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.596 4.907 8.415 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.581 5.309 12.127 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -7.854 5.069 11.004 1.00 0.00 H new ATOM 759 N ILE A 51 -2.460 6.742 6.605 1.00 0.00 N ATOM 760 CA ILE A 51 -1.192 6.945 5.915 1.00 0.00 C ATOM 761 C ILE A 51 -0.391 5.649 5.844 1.00 0.00 C ATOM 762 O ILE A 51 0.070 5.135 6.864 1.00 0.00 O ATOM 763 CB ILE A 51 -0.341 8.024 6.609 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.160 9.301 6.807 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.913 8.313 5.796 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.623 9.930 5.511 1.00 0.00 C ATOM 0 H ILE A 51 -2.395 6.766 7.623 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.432 7.277 4.905 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.038 7.653 7.588 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.031 9.073 7.422 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.561 10.025 7.359 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.505 9.078 6.299 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.503 7.402 5.701 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.630 8.667 4.805 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.197 10.831 5.728 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.757 10.190 4.903 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.249 9.223 4.967 1.00 0.00 H new ATOM 778 N PHE A 52 -0.228 5.126 4.634 1.00 0.00 N ATOM 779 CA PHE A 52 0.519 3.890 4.429 1.00 0.00 C ATOM 780 C PHE A 52 1.474 4.022 3.247 1.00 0.00 C ATOM 781 O PHE A 52 1.214 4.768 2.303 1.00 0.00 O ATOM 782 CB PHE A 52 -0.442 2.722 4.195 1.00 0.00 C ATOM 783 CG PHE A 52 -1.252 2.361 5.407 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.643 1.825 6.530 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.624 2.558 5.423 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.386 1.491 7.646 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.373 2.226 6.537 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.753 1.693 7.650 1.00 0.00 C ATOM 0 H PHE A 52 -0.603 5.539 3.780 1.00 0.00 H new ATOM 0 HA PHE A 52 1.105 3.695 5.327 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.118 2.976 3.378 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.129 1.850 3.877 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.425 1.666 6.533 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.114 2.976 4.556 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.899 1.072 8.514 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.441 2.383 6.537 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.335 1.435 8.522 1.00 0.00 H new ATOM 798 N CYS A 53 2.583 3.292 3.306 1.00 0.00 N ATOM 799 CA CYS A 53 3.580 3.326 2.243 1.00 0.00 C ATOM 800 C CYS A 53 3.266 2.288 1.169 1.00 0.00 C ATOM 801 O CYS A 53 2.347 1.484 1.319 1.00 0.00 O ATOM 802 CB CYS A 53 4.976 3.076 2.816 1.00 0.00 C ATOM 803 SG CYS A 53 5.233 1.383 3.439 1.00 0.00 S ATOM 0 H CYS A 53 2.814 2.669 4.080 1.00 0.00 H new ATOM 0 HA CYS A 53 3.554 4.315 1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.716 3.284 2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.156 3.781 3.627 1.00 0.00 H new ATOM 0 HG CYS A 53 4.207 1.023 4.152 1.00 0.00 H new ATOM 808 N ASN A 54 4.036 2.314 0.086 1.00 0.00 N ATOM 809 CA ASN A 54 3.839 1.376 -1.013 1.00 0.00 C ATOM 810 C ASN A 54 3.817 -0.062 -0.504 1.00 0.00 C ATOM 811 O ASN A 54 2.967 -0.860 -0.900 1.00 0.00 O ATOM 812 CB ASN A 54 4.946 1.542 -2.057 1.00 0.00 C ATOM 813 CG ASN A 54 4.498 1.131 -3.446 1.00 0.00 C ATOM 814 OD1 ASN A 54 3.575 1.717 -4.012 1.00 0.00 O ATOM 815 ND2 ASN A 54 5.151 0.117 -4.002 1.00 0.00 N ATOM 0 H ASN A 54 4.801 2.974 -0.054 1.00 0.00 H new ATOM 0 HA ASN A 54 2.876 1.594 -1.475 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.270 2.582 -2.076 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.809 0.944 -1.765 1.00 0.00 H new ATOM 0 HD21 ASN A 54 4.894 -0.205 -4.935 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.910 -0.340 -3.496 1.00 0.00 H new ATOM 822 N THR A 55 4.758 -0.387 0.378 1.00 0.00 N ATOM 823 CA THR A 55 4.847 -1.728 0.941 1.00 0.00 C ATOM 824 C THR A 55 3.619 -2.052 1.785 1.00 0.00 C ATOM 825 O THR A 55 3.265 -3.219 1.961 1.00 0.00 O ATOM 826 CB THR A 55 6.109 -1.890 1.808 1.00 0.00 C ATOM 827 OG1 THR A 55 7.096 -0.927 1.422 1.00 0.00 O ATOM 828 CG2 THR A 55 6.682 -3.293 1.674 1.00 0.00 C ATOM 0 H THR A 55 5.469 0.261 0.717 1.00 0.00 H new ATOM 0 HA THR A 55 4.901 -2.421 0.101 1.00 0.00 H new ATOM 0 HB THR A 55 5.831 -1.727 2.849 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.991 -1.291 1.587 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.573 -3.383 2.296 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.939 -4.022 1.997 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.945 -3.481 0.633 1.00 0.00 H new ATOM 836 N CYS A 56 2.973 -1.014 2.305 1.00 0.00 N ATOM 837 CA CYS A 56 1.784 -1.189 3.131 1.00 0.00 C ATOM 838 C CYS A 56 0.527 -0.784 2.366 1.00 0.00 C ATOM 839 O CYS A 56 -0.459 -0.348 2.960 1.00 0.00 O ATOM 840 CB CYS A 56 1.903 -0.363 4.413 1.00 0.00 C ATOM 841 SG CYS A 56 3.273 -0.871 5.501 1.00 0.00 S ATOM 0 H CYS A 56 3.253 -0.043 2.169 1.00 0.00 H new ATOM 0 HA CYS A 56 1.705 -2.244 3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.035 0.685 4.146 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.967 -0.435 4.967 1.00 0.00 H new ATOM 0 HG CYS A 56 3.666 0.147 6.207 1.00 0.00 H new ATOM 846 N SER A 57 0.571 -0.931 1.046 1.00 0.00 N ATOM 847 CA SER A 57 -0.563 -0.578 0.200 1.00 0.00 C ATOM 848 C SER A 57 -0.370 -1.111 -1.217 1.00 0.00 C ATOM 849 O SER A 57 -0.702 -0.441 -2.195 1.00 0.00 O ATOM 850 CB SER A 57 -0.747 0.940 0.165 1.00 0.00 C ATOM 851 OG SER A 57 0.371 1.576 -0.430 1.00 0.00 O ATOM 0 H SER A 57 1.379 -1.292 0.539 1.00 0.00 H new ATOM 0 HA SER A 57 -1.457 -1.036 0.623 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.650 1.187 -0.394 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.886 1.316 1.179 1.00 0.00 H new ATOM 0 HG SER A 57 1.178 1.370 0.087 1.00 0.00 H new ATOM 857 N SER A 58 0.168 -2.322 -1.319 1.00 0.00 N ATOM 858 CA SER A 58 0.410 -2.945 -2.615 1.00 0.00 C ATOM 859 C SER A 58 -0.724 -3.899 -2.978 1.00 0.00 C ATOM 860 O SER A 58 -0.494 -4.962 -3.554 1.00 0.00 O ATOM 861 CB SER A 58 1.742 -3.697 -2.603 1.00 0.00 C ATOM 862 OG SER A 58 2.278 -3.804 -3.910 1.00 0.00 O ATOM 0 H SER A 58 0.445 -2.892 -0.519 1.00 0.00 H new ATOM 0 HA SER A 58 0.454 -2.157 -3.367 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.450 -3.178 -1.957 1.00 0.00 H new ATOM 0 HB3 SER A 58 1.598 -4.692 -2.183 1.00 0.00 H new ATOM 0 HG SER A 58 3.130 -4.287 -3.876 1.00 0.00 H new ATOM 868 N ASN A 59 -1.948 -3.512 -2.636 1.00 0.00 N ATOM 869 CA ASN A 59 -3.118 -4.333 -2.925 1.00 0.00 C ATOM 870 C ASN A 59 -4.290 -3.468 -3.381 1.00 0.00 C ATOM 871 O ASN A 59 -4.411 -2.311 -2.983 1.00 0.00 O ATOM 872 CB ASN A 59 -3.517 -5.142 -1.690 1.00 0.00 C ATOM 873 CG ASN A 59 -2.384 -6.008 -1.175 1.00 0.00 C ATOM 874 OD1 ASN A 59 -2.064 -7.043 -1.760 1.00 0.00 O ATOM 875 ND2 ASN A 59 -1.771 -5.587 -0.075 1.00 0.00 N ATOM 0 H ASN A 59 -2.156 -2.635 -2.158 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.860 -5.019 -3.732 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -3.838 -4.461 -0.901 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.372 -5.773 -1.933 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -1.001 -6.128 0.318 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.070 -4.723 0.376 1.00 0.00 H new ATOM 882 N GLU A 60 -5.150 -4.040 -4.218 1.00 0.00 N ATOM 883 CA GLU A 60 -6.312 -3.322 -4.728 1.00 0.00 C ATOM 884 C GLU A 60 -7.593 -4.113 -4.480 1.00 0.00 C ATOM 885 O GLU A 60 -7.599 -5.343 -4.545 1.00 0.00 O ATOM 886 CB GLU A 60 -6.152 -3.045 -6.224 1.00 0.00 C ATOM 887 CG GLU A 60 -5.114 -1.982 -6.539 1.00 0.00 C ATOM 888 CD GLU A 60 -5.384 -1.273 -7.852 1.00 0.00 C ATOM 889 OE1 GLU A 60 -5.746 -1.958 -8.832 1.00 0.00 O ATOM 890 OE2 GLU A 60 -5.234 -0.034 -7.900 1.00 0.00 O ATOM 0 H GLU A 60 -5.064 -4.998 -4.557 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.383 -2.373 -4.196 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.876 -3.971 -6.729 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.114 -2.734 -6.632 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -5.094 -1.249 -5.732 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.127 -2.443 -6.576 1.00 0.00 H new ATOM 897 N LEU A 61 -8.676 -3.399 -4.194 1.00 0.00 N ATOM 898 CA LEU A 61 -9.964 -4.032 -3.935 1.00 0.00 C ATOM 899 C LEU A 61 -11.110 -3.169 -4.452 1.00 0.00 C ATOM 900 O LEU A 61 -11.079 -1.944 -4.336 1.00 0.00 O ATOM 901 CB LEU A 61 -10.138 -4.286 -2.436 1.00 0.00 C ATOM 902 CG LEU A 61 -11.026 -5.471 -2.054 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.431 -6.772 -2.571 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.215 -5.531 -0.546 1.00 0.00 C ATOM 0 H LEU A 61 -8.688 -2.381 -4.136 1.00 0.00 H new ATOM 0 HA LEU A 61 -9.985 -4.985 -4.464 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.152 -4.440 -1.997 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.552 -3.386 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 61 -12.003 -5.333 -2.517 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.076 -7.604 -2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.348 -6.728 -3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.442 -6.917 -2.137 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -11.849 -6.380 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.245 -5.645 -0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.686 -4.610 -0.201 1.00 0.00 H new ATOM 916 N ALA A 62 -12.121 -3.816 -5.022 1.00 0.00 N ATOM 917 CA ALA A 62 -13.279 -3.108 -5.553 1.00 0.00 C ATOM 918 C ALA A 62 -14.283 -2.791 -4.449 1.00 0.00 C ATOM 919 O ALA A 62 -15.025 -3.666 -4.001 1.00 0.00 O ATOM 920 CB ALA A 62 -13.941 -3.927 -6.651 1.00 0.00 C ATOM 0 H ALA A 62 -12.161 -4.830 -5.128 1.00 0.00 H new ATOM 0 HA ALA A 62 -12.934 -2.165 -5.976 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.804 -3.386 -7.038 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -13.228 -4.098 -7.458 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.266 -4.885 -6.245 1.00 0.00 H new ATOM 926 N LEU A 63 -14.301 -1.536 -4.015 1.00 0.00 N ATOM 927 CA LEU A 63 -15.214 -1.103 -2.962 1.00 0.00 C ATOM 928 C LEU A 63 -16.530 -0.608 -3.553 1.00 0.00 C ATOM 929 O LEU A 63 -16.613 -0.238 -4.724 1.00 0.00 O ATOM 930 CB LEU A 63 -14.570 0.001 -2.123 1.00 0.00 C ATOM 931 CG LEU A 63 -13.628 -0.463 -1.011 1.00 0.00 C ATOM 932 CD1 LEU A 63 -12.932 0.728 -0.370 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.391 -1.263 0.034 1.00 0.00 C ATOM 0 H LEU A 63 -13.694 -0.800 -4.376 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.424 -1.960 -2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -14.015 0.660 -2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.364 0.598 -1.674 1.00 0.00 H new ATOM 0 HG LEU A 63 -12.868 -1.109 -1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.266 0.379 0.419 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.353 1.260 -1.125 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.678 1.399 0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.705 -1.585 0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.173 -0.641 0.469 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -14.842 -2.137 -0.435 1.00 0.00 H new ATOM 945 N PRO A 64 -17.584 -0.596 -2.723 1.00 0.00 N ATOM 946 CA PRO A 64 -18.915 -0.145 -3.140 1.00 0.00 C ATOM 947 C PRO A 64 -18.967 1.360 -3.384 1.00 0.00 C ATOM 948 O PRO A 64 -19.894 1.864 -4.017 1.00 0.00 O ATOM 949 CB PRO A 64 -19.806 -0.525 -1.954 1.00 0.00 C ATOM 950 CG PRO A 64 -18.885 -0.556 -0.784 1.00 0.00 C ATOM 951 CD PRO A 64 -17.557 -1.022 -1.313 1.00 0.00 C ATOM 0 HA PRO A 64 -19.221 -0.597 -4.083 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.605 0.202 -1.810 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.281 -1.494 -2.110 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -18.799 0.431 -0.329 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.256 -1.231 -0.013 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.727 -0.568 -0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.444 -2.102 -1.221 1.00 0.00 H new ATOM 959 N SER A 65 -17.964 2.072 -2.880 1.00 0.00 N ATOM 960 CA SER A 65 -17.897 3.519 -3.041 1.00 0.00 C ATOM 961 C SER A 65 -17.442 3.889 -4.449 1.00 0.00 C ATOM 962 O SER A 65 -18.071 4.705 -5.123 1.00 0.00 O ATOM 963 CB SER A 65 -16.944 4.125 -2.009 1.00 0.00 C ATOM 964 OG SER A 65 -16.907 3.343 -0.828 1.00 0.00 O ATOM 0 H SER A 65 -17.186 1.670 -2.357 1.00 0.00 H new ATOM 0 HA SER A 65 -18.897 3.923 -2.883 1.00 0.00 H new ATOM 0 HB2 SER A 65 -15.942 4.197 -2.433 1.00 0.00 H new ATOM 0 HB3 SER A 65 -17.262 5.139 -1.767 1.00 0.00 H new ATOM 0 HG SER A 65 -16.290 3.750 -0.185 1.00 0.00 H new ATOM 970 N TYR A 66 -16.344 3.282 -4.887 1.00 0.00 N ATOM 971 CA TYR A 66 -15.801 3.548 -6.214 1.00 0.00 C ATOM 972 C TYR A 66 -16.198 2.449 -7.195 1.00 0.00 C ATOM 973 O TYR A 66 -16.456 1.306 -6.816 1.00 0.00 O ATOM 974 CB TYR A 66 -14.278 3.665 -6.151 1.00 0.00 C ATOM 975 CG TYR A 66 -13.793 4.777 -5.249 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.662 6.076 -5.724 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.464 4.529 -3.922 1.00 0.00 C ATOM 978 CE1 TYR A 66 -13.219 7.096 -4.904 1.00 0.00 C ATOM 979 CE2 TYR A 66 -13.021 5.543 -3.095 1.00 0.00 C ATOM 980 CZ TYR A 66 -12.900 6.825 -3.590 1.00 0.00 C ATOM 981 OH TYR A 66 -12.458 7.837 -2.769 1.00 0.00 O ATOM 0 H TYR A 66 -15.813 2.603 -4.342 1.00 0.00 H new ATOM 0 HA TYR A 66 -16.217 4.492 -6.566 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -13.863 2.719 -5.803 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -13.893 3.831 -7.157 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -13.911 6.292 -6.752 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.556 3.527 -3.531 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -13.123 8.100 -5.290 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.771 5.333 -2.066 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.278 7.478 -1.875 1.00 0.00 H new ATOM 991 N PRO A 67 -16.247 2.801 -8.488 1.00 0.00 N ATOM 992 CA PRO A 67 -16.610 1.860 -9.552 1.00 0.00 C ATOM 993 C PRO A 67 -15.537 0.801 -9.780 1.00 0.00 C ATOM 994 O PRO A 67 -15.843 -0.374 -9.981 1.00 0.00 O ATOM 995 CB PRO A 67 -16.749 2.756 -10.786 1.00 0.00 C ATOM 996 CG PRO A 67 -15.882 3.933 -10.499 1.00 0.00 C ATOM 997 CD PRO A 67 -15.952 4.146 -9.012 1.00 0.00 C ATOM 0 HA PRO A 67 -17.514 1.301 -9.311 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.427 2.238 -11.690 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -17.785 3.056 -10.943 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -14.856 3.749 -10.819 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -16.231 4.815 -11.036 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -15.013 4.534 -8.617 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.730 4.861 -8.745 1.00 0.00 H new ATOM 1005 N LYS A 68 -14.278 1.225 -9.748 1.00 0.00 N ATOM 1006 CA LYS A 68 -13.158 0.314 -9.950 1.00 0.00 C ATOM 1007 C LYS A 68 -12.332 0.176 -8.675 1.00 0.00 C ATOM 1008 O LYS A 68 -12.353 1.039 -7.797 1.00 0.00 O ATOM 1009 CB LYS A 68 -12.271 0.809 -11.094 1.00 0.00 C ATOM 1010 CG LYS A 68 -12.042 2.310 -11.080 1.00 0.00 C ATOM 1011 CD LYS A 68 -10.909 2.710 -12.011 1.00 0.00 C ATOM 1012 CE LYS A 68 -9.551 2.403 -11.399 1.00 0.00 C ATOM 1013 NZ LYS A 68 -8.664 3.599 -11.386 1.00 0.00 N ATOM 0 H LYS A 68 -14.008 2.195 -9.584 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.561 -0.665 -10.209 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -11.307 0.302 -11.041 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -12.727 0.528 -12.044 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.957 2.821 -11.378 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -11.812 2.634 -10.065 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -11.011 2.180 -12.958 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -10.977 3.775 -12.232 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -9.686 2.040 -10.380 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -9.072 1.602 -11.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -7.749 3.348 -10.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -8.514 3.931 -12.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -9.109 4.355 -10.827 1.00 0.00 H new ATOM 1027 N PRO A 69 -11.587 -0.934 -8.569 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.738 -1.209 -7.406 1.00 0.00 C ATOM 1029 C PRO A 69 -9.535 -0.276 -7.332 1.00 0.00 C ATOM 1030 O PRO A 69 -8.726 -0.214 -8.258 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.282 -2.653 -7.633 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.359 -2.846 -9.108 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.514 -2.005 -9.577 1.00 0.00 C ATOM 0 HA PRO A 69 -11.272 -1.058 -6.468 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.268 -2.811 -7.265 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -10.925 -3.359 -7.107 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.431 -2.538 -9.591 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.515 -3.896 -9.356 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.341 -1.605 -10.576 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.439 -2.580 -9.620 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.422 0.450 -6.224 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.316 1.380 -6.028 1.00 0.00 C ATOM 1043 C VAL A 70 -7.248 0.780 -5.120 1.00 0.00 C ATOM 1044 O VAL A 70 -7.368 -0.360 -4.673 1.00 0.00 O ATOM 1045 CB VAL A 70 -8.801 2.710 -5.423 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.617 3.494 -6.440 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.610 2.457 -4.160 1.00 0.00 C ATOM 0 H VAL A 70 -10.083 0.412 -5.448 1.00 0.00 H new ATOM 0 HA VAL A 70 -7.887 1.573 -7.011 1.00 0.00 H new ATOM 0 HB VAL A 70 -7.929 3.306 -5.155 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -9.951 4.431 -5.994 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -9.001 3.707 -7.314 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.484 2.906 -6.742 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -9.945 3.408 -3.746 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.476 1.841 -4.400 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -8.989 1.941 -3.428 1.00 0.00 H new ATOM 1057 N ARG A 71 -6.203 1.557 -4.852 1.00 0.00 N ATOM 1058 CA ARG A 71 -5.113 1.103 -3.997 1.00 0.00 C ATOM 1059 C ARG A 71 -5.471 1.272 -2.523 1.00 0.00 C ATOM 1060 O ARG A 71 -5.638 2.392 -2.039 1.00 0.00 O ATOM 1061 CB ARG A 71 -3.832 1.876 -4.314 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.612 1.366 -3.565 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.358 1.449 -4.421 1.00 0.00 C ATOM 1064 NE ARG A 71 -1.281 0.357 -5.388 1.00 0.00 N ATOM 1065 CZ ARG A 71 -0.309 0.236 -6.285 1.00 0.00 C ATOM 1066 NH1 ARG A 71 0.664 1.135 -6.338 1.00 0.00 N ATOM 1067 NH2 ARG A 71 -0.308 -0.786 -7.130 1.00 0.00 N ATOM 0 H ARG A 71 -6.089 2.503 -5.215 1.00 0.00 H new ATOM 0 HA ARG A 71 -4.948 0.044 -4.193 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.640 1.820 -5.385 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -3.983 2.928 -4.072 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.472 1.950 -2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.777 0.333 -3.259 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.342 2.402 -4.949 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.478 1.426 -3.778 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.014 -0.352 -5.374 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.667 1.922 -5.689 1.00 0.00 H new ATOM 0 HH12 ARG A 71 1.409 1.040 -7.028 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.054 -1.480 -7.092 1.00 0.00 H new ATOM 0 HH22 ARG A 71 0.439 -0.878 -7.818 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.587 0.153 -1.815 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.924 0.177 -0.397 1.00 0.00 C ATOM 1083 C VAL A 72 -4.782 -0.373 0.449 1.00 0.00 C ATOM 1084 O VAL A 72 -3.740 -0.768 -0.076 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.200 -0.637 -0.110 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.432 0.110 -0.598 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -7.110 -2.012 -0.753 1.00 0.00 C ATOM 0 H VAL A 72 -5.452 -0.782 -2.201 1.00 0.00 H new ATOM 0 HA VAL A 72 -6.099 1.219 -0.131 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.290 -0.771 0.968 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.323 -0.481 -0.386 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.503 1.069 -0.085 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.354 0.277 -1.672 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -8.020 -2.573 -0.540 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.995 -1.903 -1.831 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.251 -2.547 -0.349 1.00 0.00 H new ATOM 1097 N CYS A 73 -4.983 -0.397 1.762 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.971 -0.899 2.683 1.00 0.00 C ATOM 1099 C CYS A 73 -4.263 -2.344 3.078 1.00 0.00 C ATOM 1100 O CYS A 73 -5.392 -2.817 2.949 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.907 -0.020 3.933 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.362 -0.168 5.020 1.00 0.00 S ATOM 0 H CYS A 73 -5.839 -0.074 2.213 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.007 -0.867 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -3.014 -0.279 4.502 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.799 1.021 3.627 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.858 1.013 5.244 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.238 -3.039 3.559 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.385 -4.429 3.974 1.00 0.00 C ATOM 1109 C ASP A 74 -4.423 -4.558 5.084 1.00 0.00 C ATOM 1110 O ASP A 74 -5.061 -5.600 5.233 1.00 0.00 O ATOM 1111 CB ASP A 74 -2.041 -4.986 4.448 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.660 -6.267 3.730 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -2.506 -7.184 3.664 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -0.518 -6.351 3.235 1.00 0.00 O ATOM 0 H ASP A 74 -2.297 -2.663 3.671 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.726 -5.005 3.114 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.264 -4.238 4.288 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -2.087 -5.174 5.521 1.00 0.00 H new ATOM 1119 N SER A 75 -4.585 -3.493 5.862 1.00 0.00 N ATOM 1120 CA SER A 75 -5.542 -3.488 6.962 1.00 0.00 C ATOM 1121 C SER A 75 -6.973 -3.574 6.439 1.00 0.00 C ATOM 1122 O SER A 75 -7.869 -4.067 7.124 1.00 0.00 O ATOM 1123 CB SER A 75 -5.373 -2.225 7.809 1.00 0.00 C ATOM 1124 OG SER A 75 -5.634 -2.489 9.177 1.00 0.00 O ATOM 0 H SER A 75 -4.066 -2.622 5.751 1.00 0.00 H new ATOM 0 HA SER A 75 -5.347 -4.362 7.583 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.359 -1.841 7.697 1.00 0.00 H new ATOM 0 HB3 SER A 75 -6.049 -1.449 7.450 1.00 0.00 H new ATOM 0 HG SER A 75 -5.517 -1.666 9.697 1.00 0.00 H new ATOM 1130 N CYS A 76 -7.179 -3.092 5.218 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.499 -3.113 4.600 1.00 0.00 C ATOM 1132 C CYS A 76 -8.638 -4.301 3.653 1.00 0.00 C ATOM 1133 O CYS A 76 -9.650 -5.002 3.662 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.750 -1.809 3.840 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.966 -0.352 4.912 1.00 0.00 S ATOM 0 H CYS A 76 -6.448 -2.682 4.637 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.241 -3.213 5.392 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.914 -1.628 3.164 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.640 -1.927 3.222 1.00 0.00 H new ATOM 0 HG CYS A 76 -7.801 0.128 5.232 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.613 -4.522 2.835 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.620 -5.626 1.882 1.00 0.00 C ATOM 1142 C HIS A 77 -7.893 -6.951 2.587 1.00 0.00 C ATOM 1143 O HIS A 77 -8.782 -7.706 2.192 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.284 -5.696 1.141 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.298 -6.627 -0.032 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -5.307 -7.556 -0.267 1.00 0.00 N ATOM 1147 CD2 HIS A 77 -7.192 -6.770 -1.039 1.00 0.00 C ATOM 1148 CE1 HIS A 77 -5.589 -8.229 -1.368 1.00 0.00 C ATOM 1149 NE2 HIS A 77 -6.728 -7.771 -1.856 1.00 0.00 N ATOM 0 H HIS A 77 -6.768 -3.951 2.813 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.418 -5.446 1.162 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -6.015 -4.697 0.798 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.508 -6.014 1.837 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -8.101 -6.202 -1.174 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -4.990 -9.019 -1.796 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -7.188 -8.107 -2.702 1.00 0.00 H new ATOM 1157 N THR A 78 -7.122 -7.229 3.634 1.00 0.00 N ATOM 1158 CA THR A 78 -7.279 -8.463 4.393 1.00 0.00 C ATOM 1159 C THR A 78 -8.638 -8.516 5.082 1.00 0.00 C ATOM 1160 O THR A 78 -9.331 -9.533 5.034 1.00 0.00 O ATOM 1161 CB THR A 78 -6.173 -8.615 5.454 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.915 -8.197 4.913 1.00 0.00 O ATOM 1163 CG2 THR A 78 -6.073 -10.057 5.929 1.00 0.00 C ATOM 0 H THR A 78 -6.382 -6.615 3.975 1.00 0.00 H new ATOM 0 HA THR A 78 -7.204 -9.284 3.680 1.00 0.00 H new ATOM 0 HB THR A 78 -6.429 -7.986 6.306 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.861 -7.219 4.928 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.285 -10.140 6.678 1.00 0.00 H new ATOM 0 HG22 THR A 78 -7.023 -10.363 6.367 1.00 0.00 H new ATOM 0 HG23 THR A 78 -5.839 -10.703 5.083 1.00 0.00 H new ATOM 1171 N LEU A 79 -9.016 -7.414 5.720 1.00 0.00 N ATOM 1172 CA LEU A 79 -10.294 -7.334 6.419 1.00 0.00 C ATOM 1173 C LEU A 79 -11.450 -7.652 5.476 1.00 0.00 C ATOM 1174 O LEU A 79 -12.182 -8.623 5.679 1.00 0.00 O ATOM 1175 CB LEU A 79 -10.482 -5.941 7.022 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.887 -5.612 7.526 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -12.341 -6.640 8.551 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.927 -4.211 8.120 1.00 0.00 C ATOM 0 H LEU A 79 -8.456 -6.563 5.768 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.289 -8.072 7.221 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.785 -5.829 7.852 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -10.205 -5.201 6.271 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.572 -5.646 6.679 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -13.343 -6.389 8.898 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -12.352 -7.629 8.094 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -11.653 -6.639 9.397 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.935 -3.994 8.474 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -11.229 -4.150 8.955 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.646 -3.484 7.358 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.609 -6.831 4.444 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.675 -7.026 3.468 1.00 0.00 C ATOM 1192 C LEU A 80 -12.636 -8.439 2.894 1.00 0.00 C ATOM 1193 O LEU A 80 -13.670 -9.094 2.758 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.553 -6.001 2.339 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.913 -4.560 2.699 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -11.923 -3.590 2.074 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.332 -4.238 2.252 1.00 0.00 C ATOM 0 H LEU A 80 -11.013 -6.024 4.261 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.629 -6.886 3.976 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.527 -6.017 1.970 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.193 -6.319 1.516 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.861 -4.452 3.782 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -12.196 -2.569 2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -10.920 -3.806 2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -11.943 -3.699 0.990 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.572 -3.208 2.516 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.411 -4.363 1.172 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -15.031 -4.912 2.747 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.437 -8.904 2.561 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.262 -10.241 2.004 1.00 0.00 C ATOM 1211 C LEU A 81 -11.922 -11.291 2.892 1.00 0.00 C ATOM 1212 O LEU A 81 -12.740 -12.085 2.428 1.00 0.00 O ATOM 1213 CB LEU A 81 -9.774 -10.556 1.841 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.124 -10.071 0.545 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -7.616 -9.963 0.713 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -9.469 -11.003 -0.607 1.00 0.00 C ATOM 0 H LEU A 81 -10.571 -8.375 2.667 1.00 0.00 H new ATOM 0 HA LEU A 81 -11.741 -10.266 1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.236 -10.116 2.681 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.642 -11.636 1.908 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.515 -9.080 0.313 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.170 -9.616 -0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.388 -9.255 1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.208 -10.941 0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -8.998 -10.642 -1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.107 -12.007 -0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.550 -11.029 -0.742 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.562 -11.288 4.172 1.00 0.00 N ATOM 1229 CA GLN A 82 -12.120 -12.239 5.125 1.00 0.00 C ATOM 1230 C GLN A 82 -13.563 -11.883 5.468 1.00 0.00 C ATOM 1231 O GLN A 82 -14.499 -12.545 5.021 1.00 0.00 O ATOM 1232 CB GLN A 82 -11.274 -12.274 6.398 1.00 0.00 C ATOM 1233 CG GLN A 82 -10.041 -13.156 6.286 1.00 0.00 C ATOM 1234 CD GLN A 82 -9.843 -14.042 7.500 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -10.809 -14.487 8.122 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -8.588 -14.303 7.845 1.00 0.00 N ATOM 0 H GLN A 82 -10.886 -10.637 4.572 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.109 -13.226 4.663 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -10.963 -11.259 6.645 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -11.890 -12.629 7.224 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -10.125 -13.780 5.396 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -9.161 -12.527 6.153 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.818 -13.913 7.301 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.394 -14.893 8.654 1.00 0.00 H new