USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 369 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 43 CYS SG : rot 16:sc= 0.0222 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -2.11 F(o=-4.8!,f=-2.1) USER MOD Set 1.3: A 59 CYS SG : rot 53:sc= 0.99 USER MOD Set 1.4: A 62 CYS SG : rot 172:sc= -1.04 USER MOD Set 2.1: A 28 CYS SG : rot 137:sc= 1.3 USER MOD Set 2.2: A 31 CYS SG : rot -53:sc= 1.26 USER MOD Set 2.3: A 49 CYS SG : rot -126:sc= -1.61 USER MOD Set 2.4: A 52 CYS SG : rot 142:sc= 0.0847 USER MOD Set 3.1: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 61 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 147:sc= -0.159 (180deg=-0.919) USER MOD Single : A 35 ASN : amide:sc= -0.245 K(o=-0.25,f=-2.6) USER MOD Single : A 48 THR OG1 : rot -24:sc= -0.292 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.359 X(o=-0.36,f=-0.0035) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot -39:sc= 0.931 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= -3.19 K(o=-3.2,f=-6.2!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 0.192 -2.098 6.593 1.00 0.00 N ATOM 397 CA LEU A 27 -0.063 -0.679 6.369 1.00 0.00 C ATOM 398 C LEU A 27 0.850 0.182 7.236 1.00 0.00 C ATOM 399 O LEU A 27 1.712 -0.332 7.950 1.00 0.00 O ATOM 400 CB LEU A 27 -1.527 -0.350 6.666 1.00 0.00 C ATOM 401 CG LEU A 27 -1.917 -0.299 8.143 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.028 -1.222 8.962 1.00 0.00 C ATOM 403 CD2 LEU A 27 -1.834 1.128 8.668 1.00 0.00 C ATOM 0 HA LEU A 27 0.147 -0.458 5.322 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.760 0.615 6.216 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.153 -1.092 6.171 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.947 -0.641 8.239 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.320 -1.172 10.011 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.137 -2.245 8.603 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.012 -0.911 8.860 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.115 1.145 9.721 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.814 1.497 8.559 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.513 1.764 8.101 1.00 0.00 H new ATOM 415 N CYS A 28 0.653 1.494 7.172 1.00 0.00 N ATOM 416 CA CYS A 28 1.457 2.428 7.953 1.00 0.00 C ATOM 417 C CYS A 28 1.628 1.932 9.386 1.00 0.00 C ATOM 418 O CYS A 28 0.983 0.969 9.803 1.00 0.00 O ATOM 419 CB CYS A 28 0.809 3.813 7.954 1.00 0.00 C ATOM 420 SG CYS A 28 1.923 5.155 8.481 1.00 0.00 S ATOM 0 H CYS A 28 -0.057 1.935 6.587 1.00 0.00 H new ATOM 0 HA CYS A 28 2.442 2.496 7.491 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.443 4.032 6.951 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.059 3.796 8.613 1.00 0.00 H new ATOM 0 HG CYS A 28 1.772 6.179 7.694 1.00 0.00 H new ATOM 425 N LYS A 29 2.500 2.596 10.135 1.00 0.00 N ATOM 426 CA LYS A 29 2.756 2.226 11.522 1.00 0.00 C ATOM 427 C LYS A 29 2.637 3.438 12.440 1.00 0.00 C ATOM 428 O LYS A 29 2.333 3.303 13.626 1.00 0.00 O ATOM 429 CB LYS A 29 4.149 1.605 11.657 1.00 0.00 C ATOM 430 CG LYS A 29 4.335 0.344 10.833 1.00 0.00 C ATOM 431 CD LYS A 29 5.260 -0.643 11.524 1.00 0.00 C ATOM 432 CE LYS A 29 6.656 -0.066 11.704 1.00 0.00 C ATOM 433 NZ LYS A 29 7.566 -1.021 12.396 1.00 0.00 N ATOM 0 H LYS A 29 3.042 3.394 9.805 1.00 0.00 H new ATOM 0 HA LYS A 29 2.007 1.492 11.820 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.896 2.339 11.355 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.335 1.374 12.706 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.366 -0.124 10.660 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.743 0.604 9.856 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.847 -0.910 12.497 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.317 -1.561 10.939 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.072 0.190 10.729 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.596 0.859 12.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.507 -0.591 12.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.183 -1.246 13.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.644 -1.894 11.836 1.00 0.00 H new ATOM 447 N ILE A 30 2.878 4.621 11.884 1.00 0.00 N ATOM 448 CA ILE A 30 2.795 5.857 12.653 1.00 0.00 C ATOM 449 C ILE A 30 1.351 6.335 12.771 1.00 0.00 C ATOM 450 O ILE A 30 0.767 6.318 13.855 1.00 0.00 O ATOM 451 CB ILE A 30 3.643 6.974 12.017 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.133 6.688 12.216 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.272 8.324 12.611 1.00 0.00 C ATOM 454 CD1 ILE A 30 5.702 5.715 11.208 1.00 0.00 C ATOM 0 H ILE A 30 3.132 4.750 10.905 1.00 0.00 H new ATOM 0 HA ILE A 30 3.185 5.637 13.647 1.00 0.00 H new ATOM 0 HB ILE A 30 3.438 7.002 10.947 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.686 7.626 12.156 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.287 6.291 13.219 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.880 9.103 12.151 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.218 8.527 12.422 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.452 8.310 13.686 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.762 5.560 11.410 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.175 4.764 11.283 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.580 6.119 10.203 1.00 0.00 H new ATOM 466 N CYS A 31 0.781 6.759 11.648 1.00 0.00 N ATOM 467 CA CYS A 31 -0.595 7.241 11.624 1.00 0.00 C ATOM 468 C CYS A 31 -1.579 6.075 11.603 1.00 0.00 C ATOM 469 O CYS A 31 -2.639 6.134 12.225 1.00 0.00 O ATOM 470 CB CYS A 31 -0.822 8.136 10.404 1.00 0.00 C ATOM 471 SG CYS A 31 -0.935 7.231 8.828 1.00 0.00 S ATOM 0 H CYS A 31 1.251 6.779 10.743 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.766 7.822 12.530 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.740 8.705 10.550 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.007 8.857 10.339 1.00 0.00 H new ATOM 0 HG CYS A 31 0.108 6.468 8.690 1.00 0.00 H new ATOM 476 N MET A 32 -1.220 5.017 10.884 1.00 0.00 N ATOM 477 CA MET A 32 -2.070 3.837 10.784 1.00 0.00 C ATOM 478 C MET A 32 -3.453 4.206 10.257 1.00 0.00 C ATOM 479 O MET A 32 -4.470 3.755 10.783 1.00 0.00 O ATOM 480 CB MET A 32 -2.197 3.155 12.148 1.00 0.00 C ATOM 481 CG MET A 32 -0.947 2.398 12.567 1.00 0.00 C ATOM 482 SD MET A 32 -1.300 1.064 13.728 1.00 0.00 S ATOM 483 CE MET A 32 -0.703 -0.352 12.808 1.00 0.00 C ATOM 0 H MET A 32 -0.346 4.953 10.362 1.00 0.00 H new ATOM 0 HA MET A 32 -1.605 3.145 10.082 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.426 3.908 12.902 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.039 2.464 12.123 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.463 1.986 11.682 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.241 3.093 13.022 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.302 -1.093 13.500 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.525 -0.791 12.242 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.082 -0.035 12.121 1.00 0.00 H new ATOM 493 N ASP A 33 -3.483 5.030 9.215 1.00 0.00 N ATOM 494 CA ASP A 33 -4.742 5.460 8.616 1.00 0.00 C ATOM 495 C ASP A 33 -4.871 4.938 7.189 1.00 0.00 C ATOM 496 O ASP A 33 -5.957 4.559 6.752 1.00 0.00 O ATOM 497 CB ASP A 33 -4.840 6.986 8.625 1.00 0.00 C ATOM 498 CG ASP A 33 -6.268 7.475 8.477 1.00 0.00 C ATOM 499 OD1 ASP A 33 -7.146 6.973 9.211 1.00 0.00 O ATOM 500 OD2 ASP A 33 -6.507 8.360 7.630 1.00 0.00 O ATOM 0 H ASP A 33 -2.650 5.414 8.768 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.558 5.048 9.209 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.423 7.369 9.556 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.234 7.391 7.814 1.00 0.00 H new ATOM 505 N ARG A 34 -3.755 4.921 6.467 1.00 0.00 N ATOM 506 CA ARG A 34 -3.744 4.448 5.088 1.00 0.00 C ATOM 507 C ARG A 34 -2.801 3.258 4.929 1.00 0.00 C ATOM 508 O ARG A 34 -2.245 2.760 5.907 1.00 0.00 O ATOM 509 CB ARG A 34 -3.324 5.575 4.143 1.00 0.00 C ATOM 510 CG ARG A 34 -2.070 6.309 4.589 1.00 0.00 C ATOM 511 CD ARG A 34 -2.405 7.483 5.496 1.00 0.00 C ATOM 512 NE ARG A 34 -3.567 8.228 5.019 1.00 0.00 N ATOM 513 CZ ARG A 34 -3.552 9.002 3.939 1.00 0.00 C ATOM 514 NH1 ARG A 34 -2.441 9.131 3.228 1.00 0.00 N ATOM 515 NH2 ARG A 34 -4.650 9.649 3.569 1.00 0.00 N ATOM 0 H ARG A 34 -2.847 5.229 6.814 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.754 4.126 4.832 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.158 5.161 3.149 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -4.142 6.290 4.058 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.410 5.618 5.114 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.526 6.667 3.715 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.597 7.118 6.505 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.546 8.151 5.557 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.438 8.150 5.544 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.595 8.636 3.509 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.432 9.726 2.399 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.507 9.553 4.114 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.637 10.243 2.740 1.00 0.00 H new ATOM 529 N ASN A 35 -2.627 2.809 3.691 1.00 0.00 N ATOM 530 CA ASN A 35 -1.753 1.678 3.404 1.00 0.00 C ATOM 531 C ASN A 35 -0.428 2.150 2.811 1.00 0.00 C ATOM 532 O ASN A 35 -0.401 2.789 1.759 1.00 0.00 O ATOM 533 CB ASN A 35 -2.439 0.708 2.439 1.00 0.00 C ATOM 534 CG ASN A 35 -3.846 0.354 2.879 1.00 0.00 C ATOM 535 OD1 ASN A 35 -4.242 0.630 4.011 1.00 0.00 O ATOM 536 ND2 ASN A 35 -4.609 -0.261 1.983 1.00 0.00 N ATOM 0 H ASN A 35 -3.080 3.211 2.870 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.548 1.163 4.342 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.473 1.153 1.444 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.846 -0.203 2.361 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.565 -0.524 2.222 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.239 -0.470 1.056 1.00 0.00 H new ATOM 543 N ILE A 36 0.666 1.831 3.494 1.00 0.00 N ATOM 544 CA ILE A 36 1.993 2.221 3.034 1.00 0.00 C ATOM 545 C ILE A 36 2.139 2.009 1.531 1.00 0.00 C ATOM 546 O ILE A 36 1.901 0.913 1.023 1.00 0.00 O ATOM 547 CB ILE A 36 3.096 1.431 3.763 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.698 -0.041 3.892 1.00 0.00 C ATOM 549 CG2 ILE A 36 3.364 2.035 5.133 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.249 -0.915 2.787 1.00 0.00 C ATOM 0 H ILE A 36 0.660 1.304 4.367 1.00 0.00 H new ATOM 0 HA ILE A 36 2.107 3.281 3.261 1.00 0.00 H new ATOM 0 HB ILE A 36 4.013 1.490 3.177 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.047 -0.420 4.852 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.611 -0.116 3.896 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.146 1.465 5.635 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.686 3.070 5.018 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.452 2.003 5.729 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.927 -1.945 2.943 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.880 -0.561 1.825 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.338 -0.870 2.796 1.00 0.00 H new ATOM 562 N ALA A 37 2.534 3.063 0.826 1.00 0.00 N ATOM 563 CA ALA A 37 2.715 2.992 -0.619 1.00 0.00 C ATOM 564 C ALA A 37 4.019 3.660 -1.042 1.00 0.00 C ATOM 565 O ALA A 37 4.173 4.069 -2.193 1.00 0.00 O ATOM 566 CB ALA A 37 1.535 3.634 -1.332 1.00 0.00 C ATOM 0 H ALA A 37 2.735 3.977 1.232 1.00 0.00 H new ATOM 0 HA ALA A 37 2.767 1.941 -0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.684 3.573 -2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.618 3.110 -1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.456 4.680 -1.035 1.00 0.00 H new ATOM 572 N ILE A 38 4.954 3.768 -0.104 1.00 0.00 N ATOM 573 CA ILE A 38 6.245 4.387 -0.381 1.00 0.00 C ATOM 574 C ILE A 38 7.357 3.721 0.422 1.00 0.00 C ATOM 575 O ILE A 38 7.113 3.144 1.481 1.00 0.00 O ATOM 576 CB ILE A 38 6.227 5.893 -0.062 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.093 6.585 -0.822 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.567 6.524 -0.409 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.285 6.586 -2.322 1.00 0.00 C ATOM 0 H ILE A 38 4.842 3.435 0.854 1.00 0.00 H new ATOM 0 HA ILE A 38 6.438 4.252 -1.445 1.00 0.00 H new ATOM 0 HB ILE A 38 6.053 6.021 1.006 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.152 6.089 -0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.008 7.614 -0.474 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.538 7.589 -0.178 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.355 6.047 0.173 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.769 6.389 -1.472 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.444 7.093 -2.796 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.210 7.107 -2.570 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.340 5.559 -2.682 1.00 0.00 H new ATOM 591 N VAL A 39 8.581 3.808 -0.089 1.00 0.00 N ATOM 592 CA VAL A 39 9.733 3.217 0.582 1.00 0.00 C ATOM 593 C VAL A 39 10.870 4.224 0.712 1.00 0.00 C ATOM 594 O VAL A 39 10.767 5.356 0.240 1.00 0.00 O ATOM 595 CB VAL A 39 10.246 1.975 -0.172 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.083 1.094 -0.603 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.083 2.390 -1.373 1.00 0.00 C ATOM 0 H VAL A 39 8.800 4.282 -0.965 1.00 0.00 H new ATOM 0 HA VAL A 39 9.401 2.918 1.576 1.00 0.00 H new ATOM 0 HB VAL A 39 10.879 1.397 0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.464 0.222 -1.134 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.527 0.769 0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.423 1.659 -1.261 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.437 1.501 -1.894 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.475 2.990 -2.050 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.937 2.977 -1.036 1.00 0.00 H new ATOM 607 N PHE A 40 11.954 3.804 1.355 1.00 0.00 N ATOM 608 CA PHE A 40 13.112 4.670 1.548 1.00 0.00 C ATOM 609 C PHE A 40 14.301 4.180 0.727 1.00 0.00 C ATOM 610 O PHE A 40 14.256 3.104 0.130 1.00 0.00 O ATOM 611 CB PHE A 40 13.490 4.727 3.030 1.00 0.00 C ATOM 612 CG PHE A 40 12.354 5.134 3.923 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.556 6.220 3.602 1.00 0.00 C ATOM 614 CD2 PHE A 40 12.082 4.429 5.085 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.510 6.596 4.423 1.00 0.00 C ATOM 616 CE2 PHE A 40 11.037 4.800 5.910 1.00 0.00 C ATOM 617 CZ PHE A 40 10.249 5.884 5.578 1.00 0.00 C ATOM 0 H PHE A 40 12.055 2.870 1.751 1.00 0.00 H new ATOM 0 HA PHE A 40 12.847 5.671 1.208 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.854 3.748 3.342 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.313 5.429 3.160 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.754 6.779 2.700 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.694 3.579 5.349 1.00 0.00 H new ATOM 0 HE1 PHE A 40 9.897 7.446 4.162 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.837 4.243 6.813 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.430 6.175 6.220 1.00 0.00 H new ATOM 627 N VAL A 41 15.363 4.978 0.700 1.00 0.00 N ATOM 628 CA VAL A 41 16.565 4.627 -0.047 1.00 0.00 C ATOM 629 C VAL A 41 17.822 5.069 0.694 1.00 0.00 C ATOM 630 O VAL A 41 17.891 6.165 1.250 1.00 0.00 O ATOM 631 CB VAL A 41 16.559 5.262 -1.450 1.00 0.00 C ATOM 632 CG1 VAL A 41 17.900 5.052 -2.137 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.426 4.690 -2.289 1.00 0.00 C ATOM 0 H VAL A 41 15.416 5.873 1.187 1.00 0.00 H new ATOM 0 HA VAL A 41 16.569 3.542 -0.147 1.00 0.00 H new ATOM 0 HB VAL A 41 16.396 6.334 -1.343 1.00 0.00 H new ATOM 0 HG11 VAL A 41 17.877 5.507 -3.127 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.689 5.514 -1.544 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.096 3.984 -2.233 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.437 5.150 -3.277 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.555 3.612 -2.389 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.473 4.897 -1.803 1.00 0.00 H new ATOM 643 N PRO A 42 18.841 4.197 0.703 1.00 0.00 N ATOM 644 CA PRO A 42 18.769 2.889 0.045 1.00 0.00 C ATOM 645 C PRO A 42 17.817 1.933 0.757 1.00 0.00 C ATOM 646 O PRO A 42 16.942 1.333 0.132 1.00 0.00 O ATOM 647 CB PRO A 42 20.207 2.371 0.128 1.00 0.00 C ATOM 648 CG PRO A 42 20.793 3.066 1.309 1.00 0.00 C ATOM 649 CD PRO A 42 20.141 4.420 1.356 1.00 0.00 C ATOM 0 HA PRO A 42 18.386 2.965 -0.973 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.231 1.289 0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.763 2.599 -0.781 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.601 2.508 2.225 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.875 3.157 1.212 1.00 0.00 H new ATOM 0 HD2 PRO A 42 20.021 4.772 2.380 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.732 5.169 0.829 1.00 0.00 H new ATOM 657 N CYS A 43 17.992 1.798 2.067 1.00 0.00 N ATOM 658 CA CYS A 43 17.149 0.915 2.864 1.00 0.00 C ATOM 659 C CYS A 43 15.681 1.067 2.474 1.00 0.00 C ATOM 660 O CYS A 43 15.090 2.133 2.644 1.00 0.00 O ATOM 661 CB CYS A 43 17.326 1.215 4.354 1.00 0.00 C ATOM 662 SG CYS A 43 16.500 2.742 4.908 1.00 0.00 S ATOM 0 H CYS A 43 18.710 2.289 2.599 1.00 0.00 H new ATOM 0 HA CYS A 43 17.454 -0.113 2.668 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.939 0.375 4.931 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.391 1.290 4.575 1.00 0.00 H new ATOM 0 HG CYS A 43 15.645 3.124 4.007 1.00 0.00 H new ATOM 667 N GLY A 44 15.099 -0.007 1.951 1.00 0.00 N ATOM 668 CA GLY A 44 13.706 0.027 1.545 1.00 0.00 C ATOM 669 C GLY A 44 12.768 -0.402 2.656 1.00 0.00 C ATOM 670 O GLY A 44 12.584 -1.596 2.897 1.00 0.00 O ATOM 0 H GLY A 44 15.567 -0.901 1.801 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.448 1.037 1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.566 -0.625 0.683 1.00 0.00 H new ATOM 674 N HIS A 45 12.174 0.573 3.337 1.00 0.00 N ATOM 675 CA HIS A 45 11.251 0.290 4.430 1.00 0.00 C ATOM 676 C HIS A 45 9.942 1.052 4.247 1.00 0.00 C ATOM 677 O HIS A 45 9.859 2.245 4.545 1.00 0.00 O ATOM 678 CB HIS A 45 11.886 0.659 5.771 1.00 0.00 C ATOM 679 CG HIS A 45 13.056 -0.202 6.136 1.00 0.00 C ATOM 680 ND1 HIS A 45 13.111 -1.478 6.584 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 14.363 0.233 6.060 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 14.437 -1.788 6.767 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 15.171 -0.739 6.443 1.00 0.00 N flip ATOM 0 H HIS A 45 12.316 1.566 3.151 1.00 0.00 H new ATOM 0 HA HIS A 45 11.034 -0.778 4.421 1.00 0.00 H new ATOM 0 HB2 HIS A 45 12.208 1.700 5.737 1.00 0.00 H new ATOM 0 HB3 HIS A 45 11.132 0.584 6.554 1.00 0.00 H new ATOM 0 HD1 HIS A 45 12.316 -2.094 6.754 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.676 1.215 5.738 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.817 -2.736 7.119 1.00 0.00 H new ATOM 691 N LEU A 46 8.923 0.358 3.754 1.00 0.00 N ATOM 692 CA LEU A 46 7.617 0.970 3.530 1.00 0.00 C ATOM 693 C LEU A 46 6.786 0.964 4.809 1.00 0.00 C ATOM 694 O LEU A 46 5.592 0.666 4.785 1.00 0.00 O ATOM 695 CB LEU A 46 6.869 0.231 2.419 1.00 0.00 C ATOM 696 CG LEU A 46 6.864 -1.295 2.514 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.118 -1.875 1.878 1.00 0.00 C ATOM 698 CD2 LEU A 46 6.745 -1.739 3.965 1.00 0.00 C ATOM 0 H LEU A 46 8.975 -0.629 3.501 1.00 0.00 H new ATOM 0 HA LEU A 46 7.776 2.005 3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.836 0.578 2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.308 0.514 1.462 1.00 0.00 H new ATOM 0 HG LEU A 46 5.999 -1.670 1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.096 -2.962 1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.160 -1.587 0.828 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.998 -1.492 2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 46 6.743 -2.828 4.013 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.590 -1.352 4.534 1.00 0.00 H new ATOM 0 HD23 LEU A 46 5.817 -1.355 4.388 1.00 0.00 H new ATOM 710 N VAL A 47 7.426 1.297 5.926 1.00 0.00 N ATOM 711 CA VAL A 47 6.746 1.333 7.215 1.00 0.00 C ATOM 712 C VAL A 47 5.827 2.545 7.317 1.00 0.00 C ATOM 713 O VAL A 47 4.775 2.490 7.955 1.00 0.00 O ATOM 714 CB VAL A 47 7.752 1.366 8.380 1.00 0.00 C ATOM 715 CG1 VAL A 47 8.484 0.037 8.491 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.737 2.512 8.202 1.00 0.00 C ATOM 0 H VAL A 47 8.415 1.546 5.964 1.00 0.00 H new ATOM 0 HA VAL A 47 6.151 0.422 7.285 1.00 0.00 H new ATOM 0 HB VAL A 47 7.202 1.530 9.307 1.00 0.00 H new ATOM 0 HG11 VAL A 47 9.191 0.079 9.320 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.764 -0.761 8.669 1.00 0.00 H new ATOM 0 HG13 VAL A 47 9.023 -0.160 7.564 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.440 2.520 9.035 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.282 2.381 7.267 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.195 3.457 8.176 1.00 0.00 H new ATOM 726 N THR A 48 6.231 3.643 6.685 1.00 0.00 N ATOM 727 CA THR A 48 5.445 4.870 6.705 1.00 0.00 C ATOM 728 C THR A 48 4.741 5.094 5.371 1.00 0.00 C ATOM 729 O THR A 48 5.229 4.672 4.322 1.00 0.00 O ATOM 730 CB THR A 48 6.324 6.095 7.020 1.00 0.00 C ATOM 731 OG1 THR A 48 7.213 6.354 5.928 1.00 0.00 O ATOM 732 CG2 THR A 48 7.128 5.871 8.292 1.00 0.00 C ATOM 0 H THR A 48 7.099 3.707 6.153 1.00 0.00 H new ATOM 0 HA THR A 48 4.699 4.755 7.492 1.00 0.00 H new ATOM 0 HB THR A 48 5.671 6.955 7.168 1.00 0.00 H new ATOM 0 HG1 THR A 48 7.353 5.529 5.417 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.741 6.749 8.494 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.448 5.703 9.127 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.772 5.000 8.167 1.00 0.00 H new ATOM 740 N CYS A 49 3.593 5.760 5.418 1.00 0.00 N ATOM 741 CA CYS A 49 2.821 6.041 4.214 1.00 0.00 C ATOM 742 C CYS A 49 3.313 7.317 3.537 1.00 0.00 C ATOM 743 O CYS A 49 3.897 8.189 4.181 1.00 0.00 O ATOM 744 CB CYS A 49 1.335 6.171 4.554 1.00 0.00 C ATOM 745 SG CYS A 49 0.957 7.506 5.735 1.00 0.00 S ATOM 0 H CYS A 49 3.176 6.116 6.278 1.00 0.00 H new ATOM 0 HA CYS A 49 2.957 5.209 3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.777 6.345 3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.983 5.225 4.966 1.00 0.00 H new ATOM 0 HG CYS A 49 0.276 7.024 6.732 1.00 0.00 H new ATOM 750 N LYS A 50 3.073 7.419 2.235 1.00 0.00 N ATOM 751 CA LYS A 50 3.490 8.588 1.469 1.00 0.00 C ATOM 752 C LYS A 50 3.312 9.865 2.286 1.00 0.00 C ATOM 753 O LYS A 50 4.089 10.810 2.151 1.00 0.00 O ATOM 754 CB LYS A 50 2.686 8.686 0.170 1.00 0.00 C ATOM 755 CG LYS A 50 1.197 8.450 0.357 1.00 0.00 C ATOM 756 CD LYS A 50 0.377 9.239 -0.650 1.00 0.00 C ATOM 757 CE LYS A 50 -1.051 9.441 -0.169 1.00 0.00 C ATOM 758 NZ LYS A 50 -1.999 9.616 -1.304 1.00 0.00 N ATOM 0 H LYS A 50 2.592 6.706 1.687 1.00 0.00 H new ATOM 0 HA LYS A 50 4.547 8.475 1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.837 9.673 -0.267 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.074 7.959 -0.543 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.980 7.387 0.251 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.906 8.736 1.368 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.845 10.208 -0.822 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.370 8.715 -1.606 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.357 8.584 0.431 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.095 10.316 0.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.962 9.751 -0.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.722 10.449 -1.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.976 8.771 -1.909 1.00 0.00 H new ATOM 772 N GLN A 51 2.288 9.883 3.132 1.00 0.00 N ATOM 773 CA GLN A 51 2.011 11.043 3.970 1.00 0.00 C ATOM 774 C GLN A 51 3.078 11.203 5.048 1.00 0.00 C ATOM 775 O GLN A 51 3.742 12.237 5.131 1.00 0.00 O ATOM 776 CB GLN A 51 0.631 10.914 4.617 1.00 0.00 C ATOM 777 CG GLN A 51 -0.485 11.544 3.800 1.00 0.00 C ATOM 778 CD GLN A 51 -1.617 12.066 4.663 1.00 0.00 C ATOM 779 OE1 GLN A 51 -2.026 13.221 4.540 1.00 0.00 O ATOM 780 NE2 GLN A 51 -2.131 11.215 5.544 1.00 0.00 N ATOM 0 H GLN A 51 1.637 9.108 3.255 1.00 0.00 H new ATOM 0 HA GLN A 51 2.025 11.929 3.336 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.407 9.858 4.769 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.656 11.379 5.602 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.078 12.363 3.207 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.878 10.807 3.099 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.762 10.267 5.612 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.895 11.510 6.152 1.00 0.00 H new ATOM 789 N CYS A 52 3.238 10.174 5.873 1.00 0.00 N ATOM 790 CA CYS A 52 4.224 10.199 6.947 1.00 0.00 C ATOM 791 C CYS A 52 5.640 10.259 6.384 1.00 0.00 C ATOM 792 O CYS A 52 6.441 11.107 6.777 1.00 0.00 O ATOM 793 CB CYS A 52 4.069 8.966 7.839 1.00 0.00 C ATOM 794 SG CYS A 52 2.558 8.969 8.856 1.00 0.00 S ATOM 0 H CYS A 52 2.697 9.311 5.818 1.00 0.00 H new ATOM 0 HA CYS A 52 4.051 11.094 7.544 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.070 8.075 7.212 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.936 8.895 8.496 1.00 0.00 H new ATOM 0 HG CYS A 52 2.077 7.763 8.923 1.00 0.00 H new ATOM 799 N ALA A 53 5.943 9.353 5.459 1.00 0.00 N ATOM 800 CA ALA A 53 7.261 9.304 4.840 1.00 0.00 C ATOM 801 C ALA A 53 7.798 10.707 4.580 1.00 0.00 C ATOM 802 O ALA A 53 8.945 11.012 4.905 1.00 0.00 O ATOM 803 CB ALA A 53 7.206 8.509 3.544 1.00 0.00 C ATOM 0 H ALA A 53 5.293 8.643 5.122 1.00 0.00 H new ATOM 0 HA ALA A 53 7.941 8.805 5.531 1.00 0.00 H new ATOM 0 HB1 ALA A 53 8.198 8.481 3.092 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.874 7.492 3.755 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.507 8.984 2.855 1.00 0.00 H new ATOM 809 N GLU A 54 6.962 11.557 3.992 1.00 0.00 N ATOM 810 CA GLU A 54 7.355 12.927 3.688 1.00 0.00 C ATOM 811 C GLU A 54 7.709 13.688 4.963 1.00 0.00 C ATOM 812 O GLU A 54 8.696 14.421 5.007 1.00 0.00 O ATOM 813 CB GLU A 54 6.230 13.651 2.945 1.00 0.00 C ATOM 814 CG GLU A 54 6.116 13.258 1.482 1.00 0.00 C ATOM 815 CD GLU A 54 5.042 14.040 0.750 1.00 0.00 C ATOM 816 OE1 GLU A 54 3.993 14.326 1.364 1.00 0.00 O ATOM 817 OE2 GLU A 54 5.252 14.365 -0.437 1.00 0.00 O ATOM 0 H GLU A 54 6.009 11.321 3.717 1.00 0.00 H new ATOM 0 HA GLU A 54 8.238 12.891 3.050 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.283 13.442 3.443 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.395 14.726 3.012 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.076 13.418 0.991 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.896 12.193 1.412 1.00 0.00 H new ATOM 824 N ALA A 55 6.895 13.507 5.998 1.00 0.00 N ATOM 825 CA ALA A 55 7.122 14.174 7.274 1.00 0.00 C ATOM 826 C ALA A 55 8.474 13.787 7.863 1.00 0.00 C ATOM 827 O ALA A 55 9.256 14.647 8.267 1.00 0.00 O ATOM 828 CB ALA A 55 6.004 13.840 8.250 1.00 0.00 C ATOM 0 H ALA A 55 6.073 12.904 5.978 1.00 0.00 H new ATOM 0 HA ALA A 55 7.127 15.250 7.098 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.186 14.345 9.199 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.051 14.173 7.839 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.973 12.763 8.412 1.00 0.00 H new ATOM 834 N VAL A 56 8.743 12.486 7.909 1.00 0.00 N ATOM 835 CA VAL A 56 10.002 11.985 8.448 1.00 0.00 C ATOM 836 C VAL A 56 11.173 12.357 7.547 1.00 0.00 C ATOM 837 O VAL A 56 11.146 12.109 6.341 1.00 0.00 O ATOM 838 CB VAL A 56 9.968 10.455 8.622 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.999 10.064 9.728 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.595 9.778 7.311 1.00 0.00 C ATOM 0 H VAL A 56 8.106 11.760 7.580 1.00 0.00 H new ATOM 0 HA VAL A 56 10.136 12.452 9.424 1.00 0.00 H new ATOM 0 HB VAL A 56 10.964 10.117 8.909 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.989 8.979 9.836 1.00 0.00 H new ATOM 0 HG12 VAL A 56 9.315 10.519 10.667 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.998 10.413 9.475 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.576 8.697 7.452 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.610 10.120 6.992 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.331 10.031 6.548 1.00 0.00 H new ATOM 850 N ASP A 57 12.202 12.953 8.139 1.00 0.00 N ATOM 851 CA ASP A 57 13.386 13.359 7.390 1.00 0.00 C ATOM 852 C ASP A 57 14.258 12.152 7.056 1.00 0.00 C ATOM 853 O ASP A 57 14.957 12.139 6.043 1.00 0.00 O ATOM 854 CB ASP A 57 14.195 14.382 8.189 1.00 0.00 C ATOM 855 CG ASP A 57 13.763 15.808 7.908 1.00 0.00 C ATOM 856 OD1 ASP A 57 13.596 16.155 6.720 1.00 0.00 O ATOM 857 OD2 ASP A 57 13.590 16.577 8.877 1.00 0.00 O ATOM 0 H ASP A 57 12.240 13.166 9.136 1.00 0.00 H new ATOM 0 HA ASP A 57 13.056 13.816 6.457 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.086 14.176 9.254 1.00 0.00 H new ATOM 0 HB3 ASP A 57 15.253 14.272 7.949 1.00 0.00 H new ATOM 862 N LYS A 58 14.211 11.139 7.915 1.00 0.00 N ATOM 863 CA LYS A 58 14.996 9.927 7.712 1.00 0.00 C ATOM 864 C LYS A 58 14.264 8.707 8.263 1.00 0.00 C ATOM 865 O LYS A 58 13.490 8.812 9.214 1.00 0.00 O ATOM 866 CB LYS A 58 16.364 10.062 8.384 1.00 0.00 C ATOM 867 CG LYS A 58 16.283 10.332 9.877 1.00 0.00 C ATOM 868 CD LYS A 58 17.630 10.755 10.440 1.00 0.00 C ATOM 869 CE LYS A 58 17.917 12.222 10.156 1.00 0.00 C ATOM 870 NZ LYS A 58 17.263 13.117 11.149 1.00 0.00 N ATOM 0 H LYS A 58 13.637 11.133 8.758 1.00 0.00 H new ATOM 0 HA LYS A 58 15.138 9.790 6.640 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.933 9.147 8.219 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.916 10.871 7.906 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.546 11.113 10.067 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.937 9.436 10.392 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.646 10.582 11.516 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.417 10.138 10.006 1.00 0.00 H new ATOM 0 HE2 LYS A 58 18.994 12.391 10.169 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.567 12.473 9.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 17.483 14.108 10.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 16.233 12.975 11.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 17.616 12.895 12.102 1.00 0.00 H new ATOM 884 N CYS A 59 14.516 7.550 7.660 1.00 0.00 N ATOM 885 CA CYS A 59 13.883 6.309 8.090 1.00 0.00 C ATOM 886 C CYS A 59 13.697 6.290 9.605 1.00 0.00 C ATOM 887 O CYS A 59 14.651 6.403 10.374 1.00 0.00 O ATOM 888 CB CYS A 59 14.721 5.106 7.654 1.00 0.00 C ATOM 889 SG CYS A 59 13.837 3.515 7.735 1.00 0.00 S ATOM 0 H CYS A 59 15.155 7.446 6.872 1.00 0.00 H new ATOM 0 HA CYS A 59 12.902 6.249 7.619 1.00 0.00 H new ATOM 0 HB2 CYS A 59 15.064 5.267 6.632 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.609 5.048 8.283 1.00 0.00 H new ATOM 0 HG CYS A 59 12.715 3.608 7.085 1.00 0.00 H new ATOM 894 N PRO A 60 12.438 6.145 10.044 1.00 0.00 N ATOM 895 CA PRO A 60 12.096 6.107 11.469 1.00 0.00 C ATOM 896 C PRO A 60 12.585 4.832 12.149 1.00 0.00 C ATOM 897 O PRO A 60 12.300 4.595 13.322 1.00 0.00 O ATOM 898 CB PRO A 60 10.566 6.160 11.469 1.00 0.00 C ATOM 899 CG PRO A 60 10.168 5.601 10.146 1.00 0.00 C ATOM 900 CD PRO A 60 11.251 6.005 9.183 1.00 0.00 C ATOM 0 HA PRO A 60 12.564 6.921 12.022 1.00 0.00 H new ATOM 0 HB2 PRO A 60 10.149 5.574 12.288 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.205 7.181 11.592 1.00 0.00 H new ATOM 0 HG2 PRO A 60 10.073 4.516 10.193 1.00 0.00 H new ATOM 0 HG3 PRO A 60 9.200 5.993 9.832 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.402 5.252 8.409 1.00 0.00 H new ATOM 0 HD3 PRO A 60 11.010 6.939 8.676 1.00 0.00 H new ATOM 908 N MET A 61 13.322 4.016 11.404 1.00 0.00 N ATOM 909 CA MET A 61 13.852 2.766 11.937 1.00 0.00 C ATOM 910 C MET A 61 15.361 2.681 11.726 1.00 0.00 C ATOM 911 O MET A 61 16.094 2.215 12.598 1.00 0.00 O ATOM 912 CB MET A 61 13.165 1.571 11.273 1.00 0.00 C ATOM 913 CG MET A 61 11.647 1.654 11.296 1.00 0.00 C ATOM 914 SD MET A 61 10.945 1.102 12.862 1.00 0.00 S ATOM 915 CE MET A 61 9.555 2.220 13.023 1.00 0.00 C ATOM 0 H MET A 61 13.566 4.197 10.430 1.00 0.00 H new ATOM 0 HA MET A 61 13.650 2.743 13.008 1.00 0.00 H new ATOM 0 HB2 MET A 61 13.501 1.497 10.239 1.00 0.00 H new ATOM 0 HB3 MET A 61 13.479 0.656 11.776 1.00 0.00 H new ATOM 0 HG2 MET A 61 11.340 2.683 11.107 1.00 0.00 H new ATOM 0 HG3 MET A 61 11.242 1.047 10.486 1.00 0.00 H new ATOM 0 HE1 MET A 61 9.019 2.003 13.947 1.00 0.00 H new ATOM 0 HE2 MET A 61 9.916 3.248 13.046 1.00 0.00 H new ATOM 0 HE3 MET A 61 8.883 2.090 12.175 1.00 0.00 H new ATOM 925 N CYS A 62 15.817 3.134 10.563 1.00 0.00 N ATOM 926 CA CYS A 62 17.238 3.109 10.237 1.00 0.00 C ATOM 927 C CYS A 62 17.838 4.510 10.311 1.00 0.00 C ATOM 928 O CYS A 62 19.050 4.685 10.182 1.00 0.00 O ATOM 929 CB CYS A 62 17.451 2.524 8.840 1.00 0.00 C ATOM 930 SG CYS A 62 16.460 1.035 8.497 1.00 0.00 S ATOM 0 H CYS A 62 15.223 3.523 9.831 1.00 0.00 H new ATOM 0 HA CYS A 62 17.742 2.478 10.969 1.00 0.00 H new ATOM 0 HB2 CYS A 62 17.211 3.286 8.098 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.506 2.281 8.717 1.00 0.00 H new ATOM 0 HG CYS A 62 16.572 0.719 7.241 1.00 0.00 H new ATOM 935 N TYR A 63 16.982 5.503 10.520 1.00 0.00 N ATOM 936 CA TYR A 63 17.426 6.889 10.609 1.00 0.00 C ATOM 937 C TYR A 63 18.251 7.277 9.386 1.00 0.00 C ATOM 938 O TYR A 63 19.158 8.106 9.470 1.00 0.00 O ATOM 939 CB TYR A 63 18.249 7.102 11.881 1.00 0.00 C ATOM 940 CG TYR A 63 17.411 7.421 13.098 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.327 6.626 13.447 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.705 8.517 13.901 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.558 6.914 14.558 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.943 8.812 15.014 1.00 0.00 C ATOM 945 CZ TYR A 63 15.870 8.008 15.339 1.00 0.00 C ATOM 946 OH TYR A 63 15.107 8.298 16.447 1.00 0.00 O ATOM 0 H TYR A 63 15.976 5.374 10.631 1.00 0.00 H new ATOM 0 HA TYR A 63 16.542 7.525 10.645 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.835 6.205 12.079 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.956 7.914 11.714 1.00 0.00 H new ATOM 0 HD1 TYR A 63 16.081 5.768 12.839 1.00 0.00 H new ATOM 0 HD2 TYR A 63 18.544 9.149 13.650 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.717 6.286 14.814 1.00 0.00 H new ATOM 0 HE2 TYR A 63 17.186 9.668 15.627 1.00 0.00 H new ATOM 0 HH TYR A 63 15.461 9.099 16.887 1.00 0.00 H new ATOM 956 N THR A 64 17.929 6.671 8.247 1.00 0.00 N ATOM 957 CA THR A 64 18.639 6.951 7.005 1.00 0.00 C ATOM 958 C THR A 64 17.886 7.972 6.160 1.00 0.00 C ATOM 959 O THR A 64 16.859 7.657 5.557 1.00 0.00 O ATOM 960 CB THR A 64 18.848 5.669 6.177 1.00 0.00 C ATOM 961 OG1 THR A 64 19.748 4.787 6.857 1.00 0.00 O ATOM 962 CG2 THR A 64 19.399 6.000 4.798 1.00 0.00 C ATOM 0 H THR A 64 17.181 5.983 8.159 1.00 0.00 H new ATOM 0 HA THR A 64 19.611 7.359 7.281 1.00 0.00 H new ATOM 0 HB THR A 64 17.882 5.179 6.057 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.874 3.974 6.325 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.539 5.079 4.231 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.698 6.647 4.272 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.356 6.511 4.902 1.00 0.00 H new ATOM 970 N VAL A 65 18.403 9.195 6.118 1.00 0.00 N ATOM 971 CA VAL A 65 17.780 10.263 5.344 1.00 0.00 C ATOM 972 C VAL A 65 17.244 9.738 4.017 1.00 0.00 C ATOM 973 O VAL A 65 17.961 9.079 3.264 1.00 0.00 O ATOM 974 CB VAL A 65 18.772 11.408 5.068 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.116 12.491 4.224 1.00 0.00 C ATOM 976 CG2 VAL A 65 19.297 11.984 6.375 1.00 0.00 C ATOM 0 H VAL A 65 19.252 9.472 6.611 1.00 0.00 H new ATOM 0 HA VAL A 65 16.952 10.646 5.941 1.00 0.00 H new ATOM 0 HB VAL A 65 19.617 11.007 4.509 1.00 0.00 H new ATOM 0 HG11 VAL A 65 18.832 13.292 4.039 1.00 0.00 H new ATOM 0 HG12 VAL A 65 17.793 12.066 3.274 1.00 0.00 H new ATOM 0 HG13 VAL A 65 17.252 12.892 4.754 1.00 0.00 H new ATOM 0 HG21 VAL A 65 19.997 12.792 6.161 1.00 0.00 H new ATOM 0 HG22 VAL A 65 18.464 12.371 6.963 1.00 0.00 H new ATOM 0 HG23 VAL A 65 19.806 11.202 6.938 1.00 0.00 H new ATOM 986 N ILE A 66 15.979 10.035 3.737 1.00 0.00 N ATOM 987 CA ILE A 66 15.348 9.595 2.499 1.00 0.00 C ATOM 988 C ILE A 66 15.812 10.437 1.316 1.00 0.00 C ATOM 989 O ILE A 66 15.274 11.515 1.057 1.00 0.00 O ATOM 990 CB ILE A 66 13.812 9.665 2.595 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.323 8.933 3.846 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.176 9.074 1.346 1.00 0.00 C ATOM 993 CD1 ILE A 66 13.054 9.852 5.017 1.00 0.00 C ATOM 0 H ILE A 66 15.372 10.578 4.351 1.00 0.00 H new ATOM 0 HA ILE A 66 15.647 8.559 2.343 1.00 0.00 H new ATOM 0 HB ILE A 66 13.515 10.711 2.670 1.00 0.00 H new ATOM 0 HG12 ILE A 66 12.410 8.388 3.605 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.068 8.193 4.139 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.091 9.131 1.429 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.503 9.635 0.471 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.478 8.032 1.242 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.711 9.265 5.869 1.00 0.00 H new ATOM 0 HD12 ILE A 66 13.970 10.378 5.285 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.287 10.576 4.743 1.00 0.00 H new ATOM 1005 N THR A 67 16.813 9.938 0.597 1.00 0.00 N ATOM 1006 CA THR A 67 17.349 10.643 -0.560 1.00 0.00 C ATOM 1007 C THR A 67 16.635 10.223 -1.840 1.00 0.00 C ATOM 1008 O THR A 67 17.063 10.566 -2.942 1.00 0.00 O ATOM 1009 CB THR A 67 18.860 10.391 -0.721 1.00 0.00 C ATOM 1010 OG1 THR A 67 19.384 11.211 -1.772 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.134 8.927 -1.030 1.00 0.00 C ATOM 0 H THR A 67 17.269 9.048 0.796 1.00 0.00 H new ATOM 0 HA THR A 67 17.182 11.706 -0.387 1.00 0.00 H new ATOM 0 HB THR A 67 19.351 10.646 0.218 1.00 0.00 H new ATOM 0 HG1 THR A 67 18.742 11.244 -2.512 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.207 8.773 -1.139 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.760 8.307 -0.215 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.631 8.651 -1.957 1.00 0.00 H new ATOM 1019 N PHE A 68 15.546 9.478 -1.687 1.00 0.00 N ATOM 1020 CA PHE A 68 14.773 9.009 -2.831 1.00 0.00 C ATOM 1021 C PHE A 68 13.387 8.542 -2.396 1.00 0.00 C ATOM 1022 O PHE A 68 13.252 7.712 -1.496 1.00 0.00 O ATOM 1023 CB PHE A 68 15.509 7.870 -3.539 1.00 0.00 C ATOM 1024 CG PHE A 68 14.965 7.562 -4.905 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.307 8.347 -5.994 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.111 6.488 -5.099 1.00 0.00 C ATOM 1027 CE1 PHE A 68 14.807 8.066 -7.252 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.608 6.203 -6.355 1.00 0.00 C ATOM 1029 CZ PHE A 68 13.958 6.992 -7.433 1.00 0.00 C ATOM 0 H PHE A 68 15.178 9.186 -0.782 1.00 0.00 H new ATOM 0 HA PHE A 68 14.655 9.842 -3.524 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.564 8.129 -3.627 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.451 6.973 -2.923 1.00 0.00 H new ATOM 0 HD1 PHE A 68 15.971 9.188 -5.859 1.00 0.00 H new ATOM 0 HD2 PHE A 68 13.835 5.867 -4.260 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.080 8.686 -8.093 1.00 0.00 H new ATOM 0 HE2 PHE A 68 12.942 5.364 -6.493 1.00 0.00 H new ATOM 0 HZ PHE A 68 13.569 6.770 -8.415 1.00 0.00 H new ATOM 1039 N LYS A 69 12.358 9.080 -3.042 1.00 0.00 N ATOM 1040 CA LYS A 69 10.981 8.719 -2.725 1.00 0.00 C ATOM 1041 C LYS A 69 10.409 7.778 -3.779 1.00 0.00 C ATOM 1042 O LYS A 69 9.694 8.207 -4.685 1.00 0.00 O ATOM 1043 CB LYS A 69 10.114 9.976 -2.623 1.00 0.00 C ATOM 1044 CG LYS A 69 10.098 10.594 -1.235 1.00 0.00 C ATOM 1045 CD LYS A 69 11.421 11.267 -0.910 1.00 0.00 C ATOM 1046 CE LYS A 69 11.349 12.034 0.401 1.00 0.00 C ATOM 1047 NZ LYS A 69 10.656 13.342 0.241 1.00 0.00 N ATOM 0 H LYS A 69 12.452 9.768 -3.789 1.00 0.00 H new ATOM 0 HA LYS A 69 10.978 8.204 -1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.476 10.716 -3.337 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.093 9.727 -2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 69 9.291 11.324 -1.170 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.890 9.822 -0.494 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.208 10.515 -0.850 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.692 11.948 -1.717 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.825 11.434 1.145 1.00 0.00 H new ATOM 0 HE3 LYS A 69 12.357 12.201 0.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.628 13.834 1.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 11.170 13.925 -0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.685 13.182 -0.096 1.00 0.00 H new ATOM 1061 N GLN A 70 10.726 6.493 -3.654 1.00 0.00 N ATOM 1062 CA GLN A 70 10.242 5.492 -4.597 1.00 0.00 C ATOM 1063 C GLN A 70 8.747 5.251 -4.415 1.00 0.00 C ATOM 1064 O GLN A 70 8.225 5.329 -3.303 1.00 0.00 O ATOM 1065 CB GLN A 70 11.007 4.180 -4.418 1.00 0.00 C ATOM 1066 CG GLN A 70 10.578 3.088 -5.385 1.00 0.00 C ATOM 1067 CD GLN A 70 10.359 3.608 -6.792 1.00 0.00 C ATOM 1068 OE1 GLN A 70 11.087 4.481 -7.264 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.351 3.073 -7.470 1.00 0.00 N ATOM 0 H GLN A 70 11.316 6.121 -2.909 1.00 0.00 H new ATOM 0 HA GLN A 70 10.411 5.868 -5.606 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.073 4.370 -4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 70 10.868 3.825 -3.397 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.337 2.306 -5.405 1.00 0.00 H new ATOM 0 HG3 GLN A 70 9.658 2.629 -5.024 1.00 0.00 H new ATOM 0 HE21 GLN A 70 8.773 2.351 -7.039 1.00 0.00 H new ATOM 0 HE22 GLN A 70 9.155 3.383 -8.422 1.00 0.00 H new ATOM 1078 N LYS A 71 8.062 4.959 -5.516 1.00 0.00 N ATOM 1079 CA LYS A 71 6.626 4.706 -5.479 1.00 0.00 C ATOM 1080 C LYS A 71 6.324 3.242 -5.784 1.00 0.00 C ATOM 1081 O LYS A 71 6.602 2.757 -6.881 1.00 0.00 O ATOM 1082 CB LYS A 71 5.903 5.606 -6.483 1.00 0.00 C ATOM 1083 CG LYS A 71 5.470 6.941 -5.900 1.00 0.00 C ATOM 1084 CD LYS A 71 4.211 7.461 -6.574 1.00 0.00 C ATOM 1085 CE LYS A 71 2.957 6.970 -5.868 1.00 0.00 C ATOM 1086 NZ LYS A 71 1.810 7.900 -6.064 1.00 0.00 N ATOM 0 H LYS A 71 8.478 4.892 -6.445 1.00 0.00 H new ATOM 0 HA LYS A 71 6.268 4.932 -4.474 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.559 5.786 -7.335 1.00 0.00 H new ATOM 0 HB3 LYS A 71 5.025 5.082 -6.862 1.00 0.00 H new ATOM 0 HG2 LYS A 71 5.293 6.832 -4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 71 6.274 7.668 -6.017 1.00 0.00 H new ATOM 0 HD2 LYS A 71 4.224 8.551 -6.579 1.00 0.00 H new ATOM 0 HD3 LYS A 71 4.194 7.137 -7.615 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.692 5.982 -6.244 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.159 6.862 -4.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 0.974 7.530 -5.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 2.053 8.836 -5.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 1.601 7.984 -7.079 1.00 0.00 H new ATOM 1100 N ILE A 72 5.753 2.545 -4.807 1.00 0.00 N ATOM 1101 CA ILE A 72 5.411 1.138 -4.973 1.00 0.00 C ATOM 1102 C ILE A 72 3.901 0.946 -5.062 1.00 0.00 C ATOM 1103 O ILE A 72 3.131 1.875 -4.819 1.00 0.00 O ATOM 1104 CB ILE A 72 5.958 0.285 -3.813 1.00 0.00 C ATOM 1105 CG1 ILE A 72 5.123 0.506 -2.550 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.420 0.619 -3.554 1.00 0.00 C ATOM 1107 CD1 ILE A 72 3.927 -0.413 -2.448 1.00 0.00 C ATOM 0 H ILE A 72 5.518 2.932 -3.893 1.00 0.00 H new ATOM 0 HA ILE A 72 5.872 0.809 -5.904 1.00 0.00 H new ATOM 0 HB ILE A 72 5.889 -0.767 -4.091 1.00 0.00 H new ATOM 0 HG12 ILE A 72 5.757 0.362 -1.675 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.779 1.540 -2.528 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.793 0.008 -2.732 1.00 0.00 H new ATOM 0 HG22 ILE A 72 8.004 0.415 -4.451 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.512 1.673 -3.293 1.00 0.00 H new ATOM 0 HD11 ILE A 72 3.382 -0.200 -1.528 1.00 0.00 H new ATOM 0 HD12 ILE A 72 3.271 -0.253 -3.304 1.00 0.00 H new ATOM 0 HD13 ILE A 72 4.264 -1.449 -2.438 1.00 0.00 H new