USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 346 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 Single : A 52 CYS SG : rot 130:sc= -2.5! USER MOD Single : A 53 GLN : amide:sc= -0.239 K(o=-0.24,f=-1.4!) USER MOD Single : A 55 GLN : amide:sc= -0.649 X(o=-0.65,f=-0.32) USER MOD Single : A 59 MET CE :methyl 151:sc= -0.498 (180deg=-1.77!) USER MOD Single : A 60 ASN : amide:sc= -4.27! C(o=-4.3!,f=-8.8!) USER MOD Single : A 61 SER OG : rot 160:sc= 0 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 ASN :FLIP amide:sc= -0.0505 F(o=-2.1!,f=-0.051) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -5.97! C(o=-9.1!,f=-6!) USER MOD Single : A 76 THR OG1 : rot -10:sc= 0.641 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -137:sc= -3.7! (180deg=-9.5!) USER MOD Single : A 91 TYR OH : rot 180:sc= -0.113 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 94 GLN : amide:sc=-0.00556 X(o=-0.0056,f=0) USER MOD Single : A 95 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 556 N CYS A 52 -3.503 2.751 6.580 1.00 0.45 N ATOM 557 CA CYS A 52 -4.682 2.805 7.441 1.00 0.49 C ATOM 558 C CYS A 52 -4.569 3.888 8.516 1.00 0.56 C ATOM 559 O CYS A 52 -5.552 4.563 8.820 1.00 0.60 O ATOM 560 CB CYS A 52 -4.913 1.442 8.094 1.00 0.53 C ATOM 561 SG CYS A 52 -5.501 0.170 6.951 1.00 0.50 S ATOM 0 HA CYS A 52 -5.533 3.062 6.811 1.00 0.49 H new ATOM 0 HB2 CYS A 52 -3.981 1.105 8.548 1.00 0.53 H new ATOM 0 HB3 CYS A 52 -5.638 1.555 8.900 1.00 0.53 H new ATOM 0 HG CYS A 52 -4.770 -0.897 7.076 1.00 0.50 H new ATOM 567 N GLN A 53 -3.378 4.051 9.091 1.00 0.58 N ATOM 568 CA GLN A 53 -3.169 5.056 10.137 1.00 0.67 C ATOM 569 C GLN A 53 -3.038 6.465 9.551 1.00 0.67 C ATOM 570 O GLN A 53 -3.387 7.448 10.203 1.00 0.74 O ATOM 571 CB GLN A 53 -1.939 4.711 10.990 1.00 0.72 C ATOM 572 CG GLN A 53 -0.631 4.639 10.212 1.00 0.73 C ATOM 573 CD GLN A 53 0.169 5.929 10.277 1.00 0.77 C ATOM 574 OE1 GLN A 53 0.118 6.659 11.266 1.00 0.81 O ATOM 575 NE2 GLN A 53 0.913 6.216 9.216 1.00 0.82 N ATOM 0 H GLN A 53 -2.549 3.506 8.854 1.00 0.58 H new ATOM 0 HA GLN A 53 -4.050 5.045 10.778 1.00 0.67 H new ATOM 0 HB2 GLN A 53 -1.838 5.457 11.778 1.00 0.72 H new ATOM 0 HB3 GLN A 53 -2.109 3.752 11.479 1.00 0.72 H new ATOM 0 HG2 GLN A 53 -0.025 3.822 10.604 1.00 0.73 H new ATOM 0 HG3 GLN A 53 -0.847 4.404 9.170 1.00 0.73 H new ATOM 0 HE21 GLN A 53 0.927 5.583 8.416 1.00 0.82 H new ATOM 0 HE22 GLN A 53 1.471 7.070 9.200 1.00 0.82 H new ATOM 584 N ARG A 54 -2.537 6.556 8.321 1.00 0.62 N ATOM 585 CA ARG A 54 -2.353 7.845 7.656 1.00 0.64 C ATOM 586 C ARG A 54 -3.630 8.284 6.934 1.00 0.64 C ATOM 587 O ARG A 54 -3.665 9.343 6.304 1.00 0.75 O ATOM 588 CB ARG A 54 -1.187 7.755 6.660 1.00 0.61 C ATOM 589 CG ARG A 54 -0.695 9.102 6.143 1.00 0.70 C ATOM 590 CD ARG A 54 0.089 9.862 7.200 1.00 0.87 C ATOM 591 NE ARG A 54 1.398 9.261 7.446 1.00 0.98 N ATOM 592 CZ ARG A 54 2.178 9.573 8.479 1.00 1.21 C ATOM 593 NH1 ARG A 54 1.780 10.469 9.374 1.00 1.36 N ATOM 594 NH2 ARG A 54 3.359 8.985 8.617 1.00 1.36 N ATOM 0 H ARG A 54 -2.251 5.751 7.763 1.00 0.62 H new ATOM 0 HA ARG A 54 -2.124 8.592 8.416 1.00 0.64 H new ATOM 0 HB2 ARG A 54 -0.356 7.238 7.139 1.00 0.61 H new ATOM 0 HB3 ARG A 54 -1.496 7.145 5.811 1.00 0.61 H new ATOM 0 HG2 ARG A 54 -0.066 8.947 5.266 1.00 0.70 H new ATOM 0 HG3 ARG A 54 -1.547 9.701 5.822 1.00 0.70 H new ATOM 0 HD2 ARG A 54 0.219 10.896 6.882 1.00 0.87 H new ATOM 0 HD3 ARG A 54 -0.481 9.883 8.129 1.00 0.87 H new ATOM 0 HE ARG A 54 1.735 8.560 6.786 1.00 0.98 H new ATOM 0 HH11 ARG A 54 0.872 10.923 9.273 1.00 1.36 H new ATOM 0 HH12 ARG A 54 2.382 10.704 10.163 1.00 1.36 H new ATOM 0 HH21 ARG A 54 3.668 8.295 7.932 1.00 1.36 H new ATOM 0 HH22 ARG A 54 3.958 9.223 9.408 1.00 1.36 H new ATOM 608 N GLN A 55 -4.686 7.483 7.038 1.00 0.59 N ATOM 609 CA GLN A 55 -5.941 7.805 6.369 1.00 0.62 C ATOM 610 C GLN A 55 -7.145 7.698 7.305 1.00 0.68 C ATOM 611 O GLN A 55 -8.243 8.127 6.948 1.00 0.71 O ATOM 612 CB GLN A 55 -6.139 6.876 5.169 1.00 0.57 C ATOM 613 CG GLN A 55 -6.869 7.522 4.002 1.00 0.63 C ATOM 614 CD GLN A 55 -6.131 8.725 3.449 1.00 0.64 C ATOM 615 OE1 GLN A 55 -5.245 8.589 2.606 1.00 0.60 O ATOM 616 NE2 GLN A 55 -6.498 9.912 3.914 1.00 0.76 N ATOM 0 H GLN A 55 -4.698 6.615 7.573 1.00 0.59 H new ATOM 0 HA GLN A 55 -5.876 8.841 6.038 1.00 0.62 H new ATOM 0 HB2 GLN A 55 -5.164 6.528 4.827 1.00 0.57 H new ATOM 0 HB3 GLN A 55 -6.696 5.996 5.491 1.00 0.57 H new ATOM 0 HG2 GLN A 55 -7.003 6.786 3.209 1.00 0.63 H new ATOM 0 HG3 GLN A 55 -7.864 7.827 4.325 1.00 0.63 H new ATOM 0 HE21 GLN A 55 -7.238 9.979 4.613 1.00 0.76 H new ATOM 0 HE22 GLN A 55 -6.040 10.757 3.572 1.00 0.76 H new ATOM 625 N GLY A 56 -6.946 7.145 8.505 1.00 0.71 N ATOM 626 CA GLY A 56 -8.063 6.989 9.423 1.00 0.78 C ATOM 627 C GLY A 56 -9.128 6.023 8.943 1.00 0.77 C ATOM 628 O GLY A 56 -10.294 6.388 8.832 1.00 0.82 O ATOM 0 H GLY A 56 -6.047 6.809 8.851 1.00 0.71 H new ATOM 0 HA2 GLY A 56 -7.683 6.646 10.385 1.00 0.78 H new ATOM 0 HA3 GLY A 56 -8.521 7.964 9.590 1.00 0.78 H new ATOM 632 N VAL A 57 -8.734 4.783 8.675 1.00 0.73 N ATOM 633 CA VAL A 57 -9.660 3.767 8.184 1.00 0.74 C ATOM 634 C VAL A 57 -9.235 2.379 8.658 1.00 0.73 C ATOM 635 O VAL A 57 -8.119 1.949 8.386 1.00 0.68 O ATOM 636 CB VAL A 57 -9.683 3.759 6.644 1.00 0.68 C ATOM 637 CG1 VAL A 57 -10.550 2.629 6.141 1.00 0.71 C ATOM 638 CG2 VAL A 57 -10.193 5.092 6.127 1.00 0.71 C ATOM 0 H VAL A 57 -7.775 4.455 8.790 1.00 0.73 H new ATOM 0 HA VAL A 57 -10.649 4.007 8.573 1.00 0.74 H new ATOM 0 HB VAL A 57 -8.669 3.606 6.274 1.00 0.68 H new ATOM 0 HG11 VAL A 57 -10.558 2.634 5.051 1.00 0.71 H new ATOM 0 HG12 VAL A 57 -10.152 1.679 6.497 1.00 0.71 H new ATOM 0 HG13 VAL A 57 -11.567 2.758 6.512 1.00 0.71 H new ATOM 0 HG21 VAL A 57 -10.206 5.079 5.037 1.00 0.71 H new ATOM 0 HG22 VAL A 57 -11.202 5.265 6.500 1.00 0.71 H new ATOM 0 HG23 VAL A 57 -9.537 5.891 6.472 1.00 0.71 H new ATOM 648 N PRO A 58 -10.128 1.653 9.350 1.00 0.80 N ATOM 649 CA PRO A 58 -9.811 0.308 9.849 1.00 0.82 C ATOM 650 C PRO A 58 -9.168 -0.632 8.827 1.00 0.76 C ATOM 651 O PRO A 58 -9.572 -0.680 7.666 1.00 0.73 O ATOM 652 CB PRO A 58 -11.163 -0.201 10.354 1.00 0.91 C ATOM 653 CG PRO A 58 -12.151 0.568 9.540 1.00 0.90 C ATOM 654 CD PRO A 58 -11.555 1.947 9.542 1.00 0.87 C ATOM 0 HA PRO A 58 -9.040 0.344 10.618 1.00 0.82 H new ATOM 0 HB2 PRO A 58 -11.269 -1.275 10.204 1.00 0.91 H new ATOM 0 HB3 PRO A 58 -11.289 -0.014 11.420 1.00 0.91 H new ATOM 0 HG2 PRO A 58 -12.248 0.167 8.531 1.00 0.90 H new ATOM 0 HG3 PRO A 58 -13.146 0.553 9.986 1.00 0.90 H new ATOM 0 HD2 PRO A 58 -11.957 2.568 8.741 1.00 0.87 H new ATOM 0 HD3 PRO A 58 -11.743 2.473 10.478 1.00 0.87 H new ATOM 662 N MET A 59 -8.165 -1.375 9.288 1.00 0.76 N ATOM 663 CA MET A 59 -7.412 -2.322 8.464 1.00 0.72 C ATOM 664 C MET A 59 -8.277 -3.112 7.477 1.00 0.73 C ATOM 665 O MET A 59 -7.836 -3.444 6.370 1.00 0.69 O ATOM 666 CB MET A 59 -6.669 -3.303 9.378 1.00 0.77 C ATOM 667 CG MET A 59 -5.611 -4.163 8.691 1.00 0.74 C ATOM 668 SD MET A 59 -4.140 -3.218 8.250 1.00 0.66 S ATOM 669 CE MET A 59 -3.752 -2.455 9.848 1.00 0.73 C ATOM 0 H MET A 59 -7.847 -1.337 10.256 1.00 0.76 H new ATOM 0 HA MET A 59 -6.720 -1.730 7.865 1.00 0.72 H new ATOM 0 HB2 MET A 59 -6.190 -2.737 10.177 1.00 0.77 H new ATOM 0 HB3 MET A 59 -7.400 -3.962 9.847 1.00 0.77 H new ATOM 0 HG2 MET A 59 -5.329 -4.983 9.351 1.00 0.74 H new ATOM 0 HG3 MET A 59 -6.036 -4.609 7.792 1.00 0.74 H new ATOM 0 HE1 MET A 59 -2.678 -2.283 9.918 1.00 0.73 H new ATOM 0 HE2 MET A 59 -4.278 -1.504 9.935 1.00 0.73 H new ATOM 0 HE3 MET A 59 -4.066 -3.118 10.654 1.00 0.73 H new ATOM 679 N ASN A 60 -9.506 -3.414 7.885 1.00 0.80 N ATOM 680 CA ASN A 60 -10.432 -4.181 7.061 1.00 0.84 C ATOM 681 C ASN A 60 -11.132 -3.333 6.010 1.00 0.82 C ATOM 682 O ASN A 60 -11.064 -3.624 4.819 1.00 0.80 O ATOM 683 CB ASN A 60 -11.490 -4.853 7.941 1.00 0.93 C ATOM 684 CG ASN A 60 -12.332 -3.848 8.713 1.00 0.96 C ATOM 685 OD1 ASN A 60 -11.828 -3.131 9.578 1.00 0.95 O ATOM 686 ND2 ASN A 60 -13.623 -3.789 8.394 1.00 1.01 N ATOM 0 H ASN A 60 -9.885 -3.136 8.790 1.00 0.80 H new ATOM 0 HA ASN A 60 -9.834 -4.929 6.540 1.00 0.84 H new ATOM 0 HB2 ASN A 60 -12.142 -5.464 7.317 1.00 0.93 H new ATOM 0 HB3 ASN A 60 -10.999 -5.526 8.644 1.00 0.93 H new ATOM 0 HD21 ASN A 60 -14.237 -3.130 8.873 1.00 1.01 H new ATOM 0 HD22 ASN A 60 -13.998 -4.402 7.670 1.00 1.01 H new ATOM 693 N SER A 61 -11.810 -2.289 6.474 1.00 0.84 N ATOM 694 CA SER A 61 -12.561 -1.377 5.624 1.00 0.84 C ATOM 695 C SER A 61 -12.149 -1.369 4.153 1.00 0.80 C ATOM 696 O SER A 61 -13.006 -1.344 3.275 1.00 0.85 O ATOM 697 CB SER A 61 -12.475 0.044 6.194 1.00 0.83 C ATOM 698 OG SER A 61 -13.322 0.951 5.500 1.00 0.85 O ATOM 0 H SER A 61 -11.853 -2.051 7.465 1.00 0.84 H new ATOM 0 HA SER A 61 -13.586 -1.749 5.633 1.00 0.84 H new ATOM 0 HB2 SER A 61 -12.749 0.028 7.249 1.00 0.83 H new ATOM 0 HB3 SER A 61 -11.445 0.395 6.137 1.00 0.83 H new ATOM 0 HG SER A 61 -13.491 1.736 6.062 1.00 0.85 H new ATOM 704 N LEU A 62 -10.851 -1.402 3.874 1.00 0.73 N ATOM 705 CA LEU A 62 -10.393 -1.371 2.489 1.00 0.70 C ATOM 706 C LEU A 62 -10.026 -2.740 1.914 1.00 0.72 C ATOM 707 O LEU A 62 -10.441 -3.778 2.422 1.00 0.77 O ATOM 708 CB LEU A 62 -9.183 -0.447 2.365 1.00 0.62 C ATOM 709 CG LEU A 62 -9.230 0.876 3.127 1.00 0.61 C ATOM 710 CD1 LEU A 62 -7.958 1.646 2.837 1.00 0.53 C ATOM 711 CD2 LEU A 62 -10.456 1.681 2.725 1.00 0.67 C ATOM 0 H LEU A 62 -10.109 -1.449 4.573 1.00 0.73 H new ATOM 0 HA LEU A 62 -11.240 -1.004 1.909 1.00 0.70 H new ATOM 0 HB2 LEU A 62 -8.303 -0.997 2.699 1.00 0.62 H new ATOM 0 HB3 LEU A 62 -9.037 -0.223 1.308 1.00 0.62 H new ATOM 0 HG LEU A 62 -9.302 0.684 4.197 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -7.976 2.594 3.374 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -7.097 1.062 3.161 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -7.884 1.837 1.766 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -10.472 2.620 3.278 1.00 0.67 H new ATOM 0 HD22 LEU A 62 -10.419 1.890 1.656 1.00 0.67 H new ATOM 0 HD23 LEU A 62 -11.356 1.110 2.952 1.00 0.67 H new ATOM 723 N ARG A 63 -9.248 -2.708 0.835 1.00 0.69 N ATOM 724 CA ARG A 63 -8.764 -3.900 0.138 1.00 0.72 C ATOM 725 C ARG A 63 -7.745 -3.409 -0.887 1.00 0.69 C ATOM 726 O ARG A 63 -8.007 -2.438 -1.599 1.00 0.70 O ATOM 727 CB ARG A 63 -9.908 -4.621 -0.578 1.00 0.82 C ATOM 728 CG ARG A 63 -9.447 -5.770 -1.462 1.00 0.86 C ATOM 729 CD ARG A 63 -10.552 -6.259 -2.395 1.00 0.95 C ATOM 730 NE ARG A 63 -11.550 -7.094 -1.726 1.00 1.01 N ATOM 731 CZ ARG A 63 -12.597 -7.638 -2.344 1.00 1.10 C ATOM 732 NH1 ARG A 63 -12.786 -7.428 -3.642 1.00 1.14 N ATOM 733 NH2 ARG A 63 -13.451 -8.400 -1.671 1.00 1.14 N ATOM 0 H ARG A 63 -8.929 -1.837 0.411 1.00 0.69 H new ATOM 0 HA ARG A 63 -8.327 -4.607 0.843 1.00 0.72 H new ATOM 0 HB2 ARG A 63 -10.607 -5.004 0.166 1.00 0.82 H new ATOM 0 HB3 ARG A 63 -10.454 -3.901 -1.188 1.00 0.82 H new ATOM 0 HG2 ARG A 63 -8.590 -5.449 -2.054 1.00 0.86 H new ATOM 0 HG3 ARG A 63 -9.111 -6.596 -0.835 1.00 0.86 H new ATOM 0 HD2 ARG A 63 -11.049 -5.397 -2.840 1.00 0.95 H new ATOM 0 HD3 ARG A 63 -10.104 -6.825 -3.212 1.00 0.95 H new ATOM 0 HE ARG A 63 -11.437 -7.270 -0.728 1.00 1.01 H new ATOM 0 HH11 ARG A 63 -12.129 -6.850 -4.166 1.00 1.14 H new ATOM 0 HH12 ARG A 63 -13.588 -7.845 -4.115 1.00 1.14 H new ATOM 0 HH21 ARG A 63 -13.307 -8.571 -0.676 1.00 1.14 H new ATOM 0 HH22 ARG A 63 -14.251 -8.814 -2.149 1.00 1.14 H new ATOM 747 N PHE A 64 -6.591 -4.067 -0.960 1.00 0.66 N ATOM 748 CA PHE A 64 -5.539 -3.658 -1.891 1.00 0.64 C ATOM 749 C PHE A 64 -5.313 -4.700 -2.978 1.00 0.72 C ATOM 750 O PHE A 64 -5.368 -5.898 -2.713 1.00 0.75 O ATOM 751 CB PHE A 64 -4.235 -3.412 -1.127 1.00 0.56 C ATOM 752 CG PHE A 64 -4.386 -2.487 0.047 1.00 0.50 C ATOM 753 CD1 PHE A 64 -5.142 -2.860 1.156 1.00 0.51 C ATOM 754 CD2 PHE A 64 -3.795 -1.231 0.040 1.00 0.44 C ATOM 755 CE1 PHE A 64 -5.313 -1.997 2.237 1.00 0.48 C ATOM 756 CE2 PHE A 64 -3.957 -0.360 1.115 1.00 0.40 C ATOM 757 CZ PHE A 64 -4.720 -0.746 2.216 1.00 0.42 C ATOM 0 H PHE A 64 -6.360 -4.881 -0.390 1.00 0.66 H new ATOM 0 HA PHE A 64 -5.862 -2.736 -2.375 1.00 0.64 H new ATOM 0 HB2 PHE A 64 -3.844 -4.367 -0.777 1.00 0.56 H new ATOM 0 HB3 PHE A 64 -3.496 -2.997 -1.812 1.00 0.56 H new ATOM 0 HD1 PHE A 64 -5.604 -3.836 1.179 1.00 0.51 H new ATOM 0 HD2 PHE A 64 -3.202 -0.925 -0.809 1.00 0.44 H new ATOM 0 HE1 PHE A 64 -5.905 -2.303 3.087 1.00 0.48 H new ATOM 0 HE2 PHE A 64 -3.491 0.614 1.095 1.00 0.40 H new ATOM 0 HZ PHE A 64 -4.848 -0.072 3.050 1.00 0.42 H new ATOM 767 N LEU A 65 -5.049 -4.240 -4.197 1.00 0.75 N ATOM 768 CA LEU A 65 -4.836 -5.148 -5.320 1.00 0.83 C ATOM 769 C LEU A 65 -3.571 -4.857 -6.124 1.00 0.84 C ATOM 770 O LEU A 65 -3.018 -3.755 -6.072 1.00 0.80 O ATOM 771 CB LEU A 65 -6.034 -5.090 -6.270 1.00 0.92 C ATOM 772 CG LEU A 65 -7.440 -5.165 -5.676 1.00 0.93 C ATOM 773 CD1 LEU A 65 -8.451 -5.060 -6.806 1.00 1.03 C ATOM 774 CD2 LEU A 65 -7.625 -6.463 -4.904 1.00 0.94 C ATOM 0 H LEU A 65 -4.978 -3.250 -4.432 1.00 0.75 H new ATOM 0 HA LEU A 65 -4.719 -6.138 -4.880 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -5.963 -4.162 -6.837 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -5.931 -5.908 -6.983 1.00 0.92 H new ATOM 0 HG LEU A 65 -7.589 -4.342 -4.977 1.00 0.93 H new ATOM 0 HD11 LEU A 65 -9.460 -5.112 -6.397 1.00 1.03 H new ATOM 0 HD12 LEU A 65 -8.318 -4.111 -7.326 1.00 1.03 H new ATOM 0 HD13 LEU A 65 -8.300 -5.881 -7.506 1.00 1.03 H new ATOM 0 HD21 LEU A 65 -8.632 -6.499 -4.488 1.00 0.94 H new ATOM 0 HD22 LEU A 65 -7.479 -7.309 -5.575 1.00 0.94 H new ATOM 0 HD23 LEU A 65 -6.896 -6.512 -4.095 1.00 0.94 H new ATOM 786 N PHE A 66 -3.131 -5.865 -6.873 1.00 0.91 N ATOM 787 CA PHE A 66 -1.956 -5.759 -7.730 1.00 0.94 C ATOM 788 C PHE A 66 -2.139 -6.713 -8.911 1.00 1.04 C ATOM 789 O PHE A 66 -2.690 -7.804 -8.752 1.00 1.07 O ATOM 790 CB PHE A 66 -0.689 -6.117 -6.956 1.00 0.89 C ATOM 791 CG PHE A 66 0.559 -6.040 -7.782 1.00 0.93 C ATOM 792 CD1 PHE A 66 0.896 -4.867 -8.445 1.00 0.94 C ATOM 793 CD2 PHE A 66 1.391 -7.147 -7.919 1.00 0.97 C ATOM 794 CE1 PHE A 66 2.040 -4.796 -9.238 1.00 0.99 C ATOM 795 CE2 PHE A 66 2.539 -7.088 -8.709 1.00 1.02 C ATOM 796 CZ PHE A 66 2.863 -5.908 -9.369 1.00 1.03 C ATOM 0 H PHE A 66 -3.581 -6.780 -6.902 1.00 0.91 H new ATOM 0 HA PHE A 66 -1.850 -4.734 -8.085 1.00 0.94 H new ATOM 0 HB2 PHE A 66 -0.592 -5.446 -6.103 1.00 0.89 H new ATOM 0 HB3 PHE A 66 -0.789 -7.127 -6.557 1.00 0.89 H new ATOM 0 HD1 PHE A 66 0.263 -3.998 -8.345 1.00 0.94 H new ATOM 0 HD2 PHE A 66 1.144 -8.065 -7.406 1.00 0.97 H new ATOM 0 HE1 PHE A 66 2.287 -3.878 -9.750 1.00 0.99 H new ATOM 0 HE2 PHE A 66 3.174 -7.956 -8.808 1.00 1.02 H new ATOM 0 HZ PHE A 66 3.751 -5.856 -9.981 1.00 1.03 H new ATOM 806 N GLU A 67 -1.681 -6.303 -10.091 1.00 1.10 N ATOM 807 CA GLU A 67 -1.826 -7.122 -11.291 1.00 1.20 C ATOM 808 C GLU A 67 -3.273 -7.592 -11.385 1.00 1.24 C ATOM 809 O GLU A 67 -3.561 -8.669 -11.911 1.00 1.30 O ATOM 810 CB GLU A 67 -0.895 -8.338 -11.242 1.00 1.22 C ATOM 811 CG GLU A 67 0.584 -8.035 -11.448 1.00 1.21 C ATOM 812 CD GLU A 67 1.451 -9.294 -11.426 1.00 1.25 C ATOM 813 OE1 GLU A 67 1.470 -9.991 -10.387 1.00 1.21 O ATOM 814 OE2 GLU A 67 2.114 -9.586 -12.448 1.00 1.32 O ATOM 0 H GLU A 67 -1.208 -5.412 -10.242 1.00 1.10 H new ATOM 0 HA GLU A 67 -1.559 -6.526 -12.164 1.00 1.20 H new ATOM 0 HB2 GLU A 67 -1.017 -8.830 -10.277 1.00 1.22 H new ATOM 0 HB3 GLU A 67 -1.213 -9.049 -12.004 1.00 1.22 H new ATOM 0 HG2 GLU A 67 0.717 -7.524 -12.401 1.00 1.21 H new ATOM 0 HG3 GLU A 67 0.923 -7.351 -10.670 1.00 1.21 H new ATOM 821 N GLY A 68 -4.183 -6.780 -10.860 1.00 1.20 N ATOM 822 CA GLY A 68 -5.585 -7.137 -10.888 1.00 1.24 C ATOM 823 C GLY A 68 -5.969 -8.007 -9.707 1.00 1.20 C ATOM 824 O GLY A 68 -6.992 -7.766 -9.065 1.00 1.18 O ATOM 0 H GLY A 68 -3.974 -5.885 -10.418 1.00 1.20 H new ATOM 0 HA2 GLY A 68 -6.191 -6.231 -10.884 1.00 1.24 H new ATOM 0 HA3 GLY A 68 -5.807 -7.665 -11.815 1.00 1.24 H new ATOM 828 N GLN A 69 -5.151 -9.012 -9.407 1.00 1.20 N ATOM 829 CA GLN A 69 -5.444 -9.911 -8.295 1.00 1.17 C ATOM 830 C GLN A 69 -5.134 -9.336 -6.916 1.00 1.07 C ATOM 831 O GLN A 69 -4.213 -8.532 -6.749 1.00 1.01 O ATOM 832 CB GLN A 69 -4.722 -11.250 -8.484 1.00 1.22 C ATOM 833 CG GLN A 69 -5.274 -12.071 -9.643 1.00 1.32 C ATOM 834 CD GLN A 69 -4.846 -13.528 -9.600 1.00 1.37 C ATOM 835 OE1 GLN A 69 -3.655 -13.840 -9.614 1.00 1.36 O ATOM 836 NE2 GLN A 69 -5.823 -14.428 -9.550 1.00 1.43 N ATOM 0 H GLN A 69 -4.290 -9.223 -9.911 1.00 1.20 H new ATOM 0 HA GLN A 69 -6.524 -10.058 -8.318 1.00 1.17 H new ATOM 0 HB2 GLN A 69 -3.661 -11.063 -8.652 1.00 1.22 H new ATOM 0 HB3 GLN A 69 -4.801 -11.831 -7.565 1.00 1.22 H new ATOM 0 HG2 GLN A 69 -6.363 -12.018 -9.631 1.00 1.32 H new ATOM 0 HG3 GLN A 69 -4.943 -11.629 -10.583 1.00 1.32 H new ATOM 0 HE21 GLN A 69 -6.797 -14.124 -9.540 1.00 1.43 H new ATOM 0 HE22 GLN A 69 -5.599 -15.423 -9.521 1.00 1.43 H new ATOM 845 N ARG A 70 -5.920 -9.767 -5.935 1.00 1.06 N ATOM 846 CA ARG A 70 -5.795 -9.319 -4.554 1.00 0.98 C ATOM 847 C ARG A 70 -4.387 -9.456 -3.988 1.00 0.93 C ATOM 848 O ARG A 70 -3.524 -10.100 -4.583 1.00 0.97 O ATOM 849 CB ARG A 70 -6.785 -10.089 -3.682 1.00 1.01 C ATOM 850 CG ARG A 70 -6.959 -9.532 -2.294 1.00 0.94 C ATOM 851 CD ARG A 70 -8.260 -10.018 -1.697 1.00 0.99 C ATOM 852 NE ARG A 70 -8.610 -9.272 -0.492 1.00 0.94 N ATOM 853 CZ ARG A 70 -9.808 -9.304 0.084 1.00 0.98 C ATOM 854 NH1 ARG A 70 -10.773 -10.051 -0.438 1.00 1.06 N ATOM 855 NH2 ARG A 70 -10.041 -8.588 1.177 1.00 0.94 N ATOM 0 H ARG A 70 -6.669 -10.444 -6.079 1.00 1.06 H new ATOM 0 HA ARG A 70 -6.020 -8.253 -4.548 1.00 0.98 H new ATOM 0 HB2 ARG A 70 -7.755 -10.101 -4.179 1.00 1.01 H new ATOM 0 HB3 ARG A 70 -6.453 -11.124 -3.605 1.00 1.01 H new ATOM 0 HG2 ARG A 70 -6.124 -9.838 -1.664 1.00 0.94 H new ATOM 0 HG3 ARG A 70 -6.950 -8.443 -2.327 1.00 0.94 H new ATOM 0 HD2 ARG A 70 -9.058 -9.918 -2.432 1.00 0.99 H new ATOM 0 HD3 ARG A 70 -8.178 -11.078 -1.458 1.00 0.99 H new ATOM 0 HE ARG A 70 -7.890 -8.689 -0.065 1.00 0.94 H new ATOM 0 HH11 ARG A 70 -10.595 -10.599 -1.280 1.00 1.06 H new ATOM 0 HH12 ARG A 70 -11.693 -10.077 0.002 1.00 1.06 H new ATOM 0 HH21 ARG A 70 -9.300 -8.012 1.577 1.00 0.94 H new ATOM 0 HH22 ARG A 70 -10.961 -8.614 1.617 1.00 0.94 H new ATOM 869 N ILE A 71 -4.161 -8.838 -2.831 1.00 0.85 N ATOM 870 CA ILE A 71 -2.859 -8.878 -2.175 1.00 0.81 C ATOM 871 C ILE A 71 -2.910 -9.556 -0.809 1.00 0.81 C ATOM 872 O ILE A 71 -3.696 -9.174 0.063 1.00 0.79 O ATOM 873 CB ILE A 71 -2.272 -7.459 -1.999 1.00 0.73 C ATOM 874 CG1 ILE A 71 -1.849 -6.907 -3.361 1.00 0.75 C ATOM 875 CG2 ILE A 71 -1.091 -7.496 -1.042 1.00 0.69 C ATOM 876 CD1 ILE A 71 -1.249 -5.515 -3.303 1.00 0.68 C ATOM 0 H ILE A 71 -4.867 -8.301 -2.327 1.00 0.85 H new ATOM 0 HA ILE A 71 -2.218 -9.466 -2.831 1.00 0.81 H new ATOM 0 HB ILE A 71 -3.032 -6.803 -1.576 1.00 0.73 H new ATOM 0 HG12 ILE A 71 -1.123 -7.586 -3.807 1.00 0.75 H new ATOM 0 HG13 ILE A 71 -2.717 -6.890 -4.020 1.00 0.75 H new ATOM 0 HG21 ILE A 71 -0.685 -6.491 -0.926 1.00 0.69 H new ATOM 0 HG22 ILE A 71 -1.420 -7.869 -0.072 1.00 0.69 H new ATOM 0 HG23 ILE A 71 -0.320 -8.155 -1.441 1.00 0.69 H new ATOM 0 HD11 ILE A 71 -0.975 -5.195 -4.308 1.00 0.68 H new ATOM 0 HD12 ILE A 71 -1.980 -4.821 -2.888 1.00 0.68 H new ATOM 0 HD13 ILE A 71 -0.361 -5.528 -2.671 1.00 0.68 H new ATOM 888 N ALA A 72 -2.053 -10.563 -0.643 1.00 0.85 N ATOM 889 CA ALA A 72 -1.962 -11.319 0.600 1.00 0.88 C ATOM 890 C ALA A 72 -1.452 -10.416 1.707 1.00 0.82 C ATOM 891 O ALA A 72 -0.724 -9.458 1.454 1.00 0.77 O ATOM 892 CB ALA A 72 -1.024 -12.517 0.427 1.00 0.95 C ATOM 0 H ALA A 72 -1.405 -10.875 -1.366 1.00 0.85 H new ATOM 0 HA ALA A 72 -2.953 -11.690 0.864 1.00 0.88 H new ATOM 0 HB1 ALA A 72 -0.966 -13.072 1.363 1.00 0.95 H new ATOM 0 HB2 ALA A 72 -1.407 -13.169 -0.358 1.00 0.95 H new ATOM 0 HB3 ALA A 72 -0.030 -12.164 0.152 1.00 0.95 H new ATOM 898 N ASP A 73 -1.836 -10.734 2.936 1.00 0.85 N ATOM 899 CA ASP A 73 -1.429 -9.951 4.088 1.00 0.81 C ATOM 900 C ASP A 73 0.045 -10.190 4.436 1.00 0.84 C ATOM 901 O ASP A 73 0.684 -9.358 5.082 1.00 0.81 O ATOM 902 CB ASP A 73 -2.317 -10.310 5.275 1.00 0.86 C ATOM 903 CG ASP A 73 -2.375 -9.212 6.303 1.00 0.83 C ATOM 904 OD1 ASP A 73 -2.771 -8.083 5.939 1.00 0.76 O ATOM 905 OD2 ASP A 73 -2.028 -9.478 7.475 1.00 0.88 O ATOM 0 H ASP A 73 -2.431 -11.532 3.158 1.00 0.85 H new ATOM 0 HA ASP A 73 -1.541 -8.894 3.848 1.00 0.81 H new ATOM 0 HB2 ASP A 73 -3.325 -10.524 4.919 1.00 0.86 H new ATOM 0 HB3 ASP A 73 -1.943 -11.221 5.742 1.00 0.86 H new ATOM 910 N ASN A 74 0.574 -11.328 3.996 1.00 0.90 N ATOM 911 CA ASN A 74 1.969 -11.694 4.246 1.00 0.94 C ATOM 912 C ASN A 74 2.810 -11.495 2.996 1.00 0.92 C ATOM 913 O ASN A 74 4.017 -11.730 3.005 1.00 0.95 O ATOM 914 CB ASN A 74 2.060 -13.150 4.694 1.00 1.03 C ATOM 915 CG ASN A 74 1.501 -13.366 6.085 1.00 1.07 C ATOM 916 OD1 ASN A 74 1.249 -12.273 6.797 1.00 1.14 O flip ATOM 917 ND2 ASN A 74 1.306 -14.502 6.519 1.00 1.02 N flip ATOM 0 H ASN A 74 0.053 -12.021 3.459 1.00 0.90 H new ATOM 0 HA ASN A 74 2.353 -11.048 5.035 1.00 0.94 H new ATOM 0 HB2 ASN A 74 1.519 -13.779 3.987 1.00 1.03 H new ATOM 0 HB3 ASN A 74 3.102 -13.469 4.671 1.00 1.03 H new ATOM 0 HD21 ASN A 74 1.514 -15.313 5.937 1.00 1.02 H new ATOM 0 HD22 ASN A 74 0.936 -14.632 7.461 1.00 1.02 H new ATOM 924 N HIS A 75 2.157 -11.062 1.922 1.00 0.88 N ATOM 925 CA HIS A 75 2.819 -10.817 0.646 1.00 0.87 C ATOM 926 C HIS A 75 4.022 -9.882 0.796 1.00 0.84 C ATOM 927 O HIS A 75 4.221 -9.273 1.847 1.00 0.82 O ATOM 928 CB HIS A 75 1.823 -10.201 -0.344 1.00 0.83 C ATOM 929 CG HIS A 75 1.678 -10.974 -1.619 1.00 0.89 C ATOM 930 ND1 HIS A 75 0.586 -11.493 -2.226 1.00 0.94 N flip ATOM 931 CD2 HIS A 75 2.752 -11.293 -2.422 1.00 0.93 C flip ATOM 932 CE1 HIS A 75 1.016 -12.115 -3.373 1.00 1.00 C flip ATOM 933 NE2 HIS A 75 2.326 -11.980 -3.468 1.00 0.99 N flip ATOM 0 H HIS A 75 1.155 -10.871 1.912 1.00 0.88 H new ATOM 0 HA HIS A 75 3.180 -11.776 0.274 1.00 0.87 H new ATOM 0 HB2 HIS A 75 0.848 -10.125 0.137 1.00 0.83 H new ATOM 0 HB3 HIS A 75 2.141 -9.186 -0.580 1.00 0.83 H new ATOM 0 HD2 HIS A 75 3.780 -11.024 -2.227 1.00 0.93 H new ATOM 0 HE1 HIS A 75 0.385 -12.631 -4.082 1.00 1.00 H new ATOM 0 HE2 HIS A 75 2.910 -12.344 -4.221 1.00 0.99 H new ATOM 941 N THR A 76 4.812 -9.778 -0.270 1.00 0.86 N ATOM 942 CA THR A 76 5.998 -8.926 -0.312 1.00 0.86 C ATOM 943 C THR A 76 6.558 -9.091 -1.711 1.00 0.90 C ATOM 944 O THR A 76 6.456 -10.173 -2.279 1.00 0.95 O ATOM 945 CB THR A 76 7.074 -9.375 0.704 1.00 0.91 C ATOM 946 OG1 THR A 76 6.588 -9.190 2.038 1.00 0.89 O ATOM 947 CG2 THR A 76 8.353 -8.566 0.530 1.00 0.92 C ATOM 0 H THR A 76 4.645 -10.288 -1.138 1.00 0.86 H new ATOM 0 HA THR A 76 5.733 -7.898 -0.064 1.00 0.86 H new ATOM 0 HB THR A 76 7.291 -10.428 0.526 1.00 0.91 H new ATOM 0 HG1 THR A 76 5.754 -8.676 2.014 1.00 0.89 H new ATOM 0 HG21 THR A 76 9.096 -8.899 1.255 1.00 0.92 H new ATOM 0 HG22 THR A 76 8.740 -8.710 -0.479 1.00 0.92 H new ATOM 0 HG23 THR A 76 8.139 -7.509 0.689 1.00 0.92 H new ATOM 955 N PRO A 77 7.147 -8.025 -2.288 1.00 0.88 N ATOM 956 CA PRO A 77 7.719 -8.102 -3.638 1.00 0.94 C ATOM 957 C PRO A 77 8.564 -9.362 -3.800 1.00 1.02 C ATOM 958 O PRO A 77 8.946 -9.741 -4.909 1.00 1.08 O ATOM 959 CB PRO A 77 8.543 -6.826 -3.730 1.00 0.93 C ATOM 960 CG PRO A 77 7.707 -5.865 -2.966 1.00 0.84 C ATOM 961 CD PRO A 77 7.300 -6.666 -1.741 1.00 0.83 C ATOM 0 HA PRO A 77 6.975 -8.171 -4.432 1.00 0.94 H new ATOM 0 HB2 PRO A 77 9.533 -6.946 -3.289 1.00 0.93 H new ATOM 0 HB3 PRO A 77 8.690 -6.508 -4.762 1.00 0.93 H new ATOM 0 HG2 PRO A 77 8.266 -4.970 -2.695 1.00 0.84 H new ATOM 0 HG3 PRO A 77 6.841 -5.538 -3.541 1.00 0.84 H new ATOM 0 HD2 PRO A 77 8.058 -6.626 -0.959 1.00 0.83 H new ATOM 0 HD3 PRO A 77 6.372 -6.297 -1.304 1.00 0.83 H new ATOM 969 N LYS A 78 8.852 -9.995 -2.665 1.00 1.03 N ATOM 970 CA LYS A 78 9.616 -11.230 -2.619 1.00 1.11 C ATOM 971 C LYS A 78 8.810 -12.269 -3.393 1.00 1.14 C ATOM 972 O LYS A 78 9.348 -13.261 -3.883 1.00 1.21 O ATOM 973 CB LYS A 78 9.786 -11.672 -1.161 1.00 1.12 C ATOM 974 CG LYS A 78 10.506 -12.999 -0.962 1.00 1.20 C ATOM 975 CD LYS A 78 10.521 -13.393 0.510 1.00 1.22 C ATOM 976 CE LYS A 78 11.136 -14.768 0.719 1.00 1.31 C ATOM 977 NZ LYS A 78 11.067 -15.199 2.146 1.00 1.33 N ATOM 0 H LYS A 78 8.558 -9.660 -1.748 1.00 1.03 H new ATOM 0 HA LYS A 78 10.608 -11.105 -3.053 1.00 1.11 H new ATOM 0 HB2 LYS A 78 10.334 -10.897 -0.625 1.00 1.12 H new ATOM 0 HB3 LYS A 78 8.800 -11.740 -0.702 1.00 1.12 H new ATOM 0 HG2 LYS A 78 10.013 -13.776 -1.546 1.00 1.20 H new ATOM 0 HG3 LYS A 78 11.528 -12.922 -1.333 1.00 1.20 H new ATOM 0 HD2 LYS A 78 11.083 -12.653 1.079 1.00 1.22 H new ATOM 0 HD3 LYS A 78 9.503 -13.387 0.898 1.00 1.22 H new ATOM 0 HE2 LYS A 78 10.618 -15.496 0.095 1.00 1.31 H new ATOM 0 HE3 LYS A 78 12.176 -14.753 0.394 1.00 1.31 H new ATOM 0 HZ1 LYS A 78 11.497 -16.141 2.245 1.00 1.33 H new ATOM 0 HZ2 LYS A 78 11.583 -14.519 2.739 1.00 1.33 H new ATOM 0 HZ3 LYS A 78 10.073 -15.238 2.449 1.00 1.33 H new ATOM 991 N GLU A 79 7.510 -12.014 -3.504 1.00 1.09 N ATOM 992 CA GLU A 79 6.593 -12.902 -4.201 1.00 1.13 C ATOM 993 C GLU A 79 5.984 -12.243 -5.436 1.00 1.12 C ATOM 994 O GLU A 79 5.708 -12.914 -6.430 1.00 1.18 O ATOM 995 CB GLU A 79 5.467 -13.326 -3.257 1.00 1.10 C ATOM 996 CG GLU A 79 5.942 -13.856 -1.918 1.00 1.12 C ATOM 997 CD GLU A 79 6.811 -15.087 -2.057 1.00 1.20 C ATOM 998 OE1 GLU A 79 6.349 -16.074 -2.669 1.00 1.25 O ATOM 999 OE2 GLU A 79 7.953 -15.069 -1.552 1.00 1.23 O ATOM 0 H GLU A 79 7.065 -11.184 -3.112 1.00 1.09 H new ATOM 0 HA GLU A 79 7.166 -13.770 -4.527 1.00 1.13 H new ATOM 0 HB2 GLU A 79 4.812 -12.472 -3.085 1.00 1.10 H new ATOM 0 HB3 GLU A 79 4.868 -14.094 -3.747 1.00 1.10 H new ATOM 0 HG2 GLU A 79 6.502 -13.077 -1.400 1.00 1.12 H new ATOM 0 HG3 GLU A 79 5.078 -14.093 -1.298 1.00 1.12 H new ATOM 1006 N LEU A 80 5.778 -10.928 -5.371 1.00 1.06 N ATOM 1007 CA LEU A 80 5.177 -10.176 -6.474 1.00 1.05 C ATOM 1008 C LEU A 80 6.168 -9.640 -7.493 1.00 1.10 C ATOM 1009 O LEU A 80 5.769 -9.184 -8.566 1.00 1.12 O ATOM 1010 CB LEU A 80 4.353 -9.014 -5.926 1.00 0.97 C ATOM 1011 CG LEU A 80 3.078 -9.416 -5.192 1.00 0.94 C ATOM 1012 CD1 LEU A 80 2.397 -8.194 -4.598 1.00 0.85 C ATOM 1013 CD2 LEU A 80 2.159 -10.123 -6.168 1.00 1.00 C ATOM 0 H LEU A 80 6.020 -10.358 -4.561 1.00 1.06 H new ATOM 0 HA LEU A 80 4.551 -10.895 -7.003 1.00 1.05 H new ATOM 0 HB2 LEU A 80 4.978 -8.434 -5.247 1.00 0.97 H new ATOM 0 HB3 LEU A 80 4.086 -8.356 -6.753 1.00 0.97 H new ATOM 0 HG LEU A 80 3.322 -10.089 -4.370 1.00 0.94 H new ATOM 0 HD11 LEU A 80 1.489 -8.500 -4.078 1.00 0.85 H new ATOM 0 HD12 LEU A 80 3.072 -7.708 -3.894 1.00 0.85 H new ATOM 0 HD13 LEU A 80 2.141 -7.497 -5.396 1.00 0.85 H new ATOM 0 HD21 LEU A 80 1.242 -10.417 -5.657 1.00 1.00 H new ATOM 0 HD22 LEU A 80 1.916 -9.451 -6.991 1.00 1.00 H new ATOM 0 HD23 LEU A 80 2.657 -11.010 -6.559 1.00 1.00 H new ATOM 1025 N GLY A 81 7.451 -9.687 -7.156 1.00 1.11 N ATOM 1026 CA GLY A 81 8.465 -9.193 -8.069 1.00 1.16 C ATOM 1027 C GLY A 81 8.145 -7.793 -8.554 1.00 1.13 C ATOM 1028 O GLY A 81 8.504 -7.405 -9.664 1.00 1.18 O ATOM 0 H GLY A 81 7.806 -10.055 -6.274 1.00 1.11 H new ATOM 0 HA2 GLY A 81 9.435 -9.193 -7.571 1.00 1.16 H new ATOM 0 HA3 GLY A 81 8.545 -9.865 -8.923 1.00 1.16 H new ATOM 1032 N MET A 82 7.458 -7.032 -7.712 1.00 1.05 N ATOM 1033 CA MET A 82 7.091 -5.673 -8.062 1.00 1.02 C ATOM 1034 C MET A 82 8.340 -4.824 -8.258 1.00 1.05 C ATOM 1035 O MET A 82 9.125 -4.646 -7.328 1.00 1.02 O ATOM 1036 CB MET A 82 6.230 -5.058 -6.955 1.00 0.93 C ATOM 1037 CG MET A 82 4.969 -5.843 -6.635 1.00 0.90 C ATOM 1038 SD MET A 82 3.864 -4.974 -5.493 1.00 0.80 S ATOM 1039 CE MET A 82 4.450 -5.570 -3.911 1.00 0.76 C ATOM 0 H MET A 82 7.147 -7.333 -6.788 1.00 1.05 H new ATOM 0 HA MET A 82 6.522 -5.698 -8.992 1.00 1.02 H new ATOM 0 HB2 MET A 82 6.830 -4.972 -6.049 1.00 0.93 H new ATOM 0 HB3 MET A 82 5.950 -4.046 -7.249 1.00 0.93 H new ATOM 0 HG2 MET A 82 4.433 -6.053 -7.561 1.00 0.90 H new ATOM 0 HG3 MET A 82 5.246 -6.804 -6.203 1.00 0.90 H new ATOM 0 HE1 MET A 82 3.598 -5.806 -3.273 1.00 0.76 H new ATOM 0 HE2 MET A 82 5.051 -6.467 -4.060 1.00 0.76 H new ATOM 0 HE3 MET A 82 5.058 -4.801 -3.435 1.00 0.76 H new ATOM 1049 N GLU A 83 8.530 -4.309 -9.471 1.00 1.11 N ATOM 1050 CA GLU A 83 9.681 -3.457 -9.764 1.00 1.14 C ATOM 1051 C GLU A 83 9.433 -2.104 -9.103 1.00 1.08 C ATOM 1052 O GLU A 83 8.731 -2.019 -8.095 1.00 1.01 O ATOM 1053 CB GLU A 83 9.842 -3.287 -11.272 1.00 1.23 C ATOM 1054 CG GLU A 83 11.117 -3.956 -11.872 1.00 1.31 C ATOM 1055 CD GLU A 83 11.230 -3.832 -13.396 1.00 1.40 C ATOM 1056 OE1 GLU A 83 10.735 -4.737 -14.114 1.00 1.44 O ATOM 1057 OE2 GLU A 83 11.842 -2.846 -13.877 1.00 1.43 O ATOM 0 H GLU A 83 7.906 -4.465 -10.263 1.00 1.11 H new ATOM 0 HA GLU A 83 10.596 -3.907 -9.380 1.00 1.14 H new ATOM 0 HB2 GLU A 83 8.964 -3.702 -11.766 1.00 1.23 H new ATOM 0 HB3 GLU A 83 9.864 -2.222 -11.503 1.00 1.23 H new ATOM 0 HG2 GLU A 83 11.999 -3.507 -11.415 1.00 1.31 H new ATOM 0 HG3 GLU A 83 11.121 -5.012 -11.603 1.00 1.31 H new ATOM 1064 N GLU A 84 10.014 -1.046 -9.656 1.00 1.12 N ATOM 1065 CA GLU A 84 9.803 0.283 -9.096 1.00 1.08 C ATOM 1066 C GLU A 84 8.676 0.908 -9.903 1.00 1.09 C ATOM 1067 O GLU A 84 8.292 0.377 -10.948 1.00 1.14 O ATOM 1068 CB GLU A 84 11.061 1.150 -9.226 1.00 1.14 C ATOM 1069 CG GLU A 84 12.364 0.494 -8.782 1.00 1.17 C ATOM 1070 CD GLU A 84 13.026 -0.315 -9.891 1.00 1.25 C ATOM 1071 OE1 GLU A 84 13.347 0.274 -10.947 1.00 1.31 O ATOM 1072 OE2 GLU A 84 13.230 -1.534 -9.706 1.00 1.25 O ATOM 0 H GLU A 84 10.622 -1.079 -10.474 1.00 1.12 H new ATOM 0 HA GLU A 84 9.565 0.214 -8.034 1.00 1.08 H new ATOM 0 HB2 GLU A 84 11.165 1.454 -10.268 1.00 1.14 H new ATOM 0 HB3 GLU A 84 10.916 2.059 -8.642 1.00 1.14 H new ATOM 0 HG2 GLU A 84 13.055 1.264 -8.439 1.00 1.17 H new ATOM 0 HG3 GLU A 84 12.166 -0.158 -7.932 1.00 1.17 H new ATOM 1079 N GLU A 85 8.141 2.023 -9.420 1.00 1.05 N ATOM 1080 CA GLU A 85 7.065 2.729 -10.117 1.00 1.07 C ATOM 1081 C GLU A 85 5.754 1.945 -10.153 1.00 1.04 C ATOM 1082 O GLU A 85 4.756 2.419 -10.695 1.00 1.06 O ATOM 1083 CB GLU A 85 7.507 3.058 -11.550 1.00 1.17 C ATOM 1084 CG GLU A 85 6.531 3.920 -12.335 1.00 1.21 C ATOM 1085 CD GLU A 85 6.390 5.309 -11.753 1.00 1.19 C ATOM 1086 OE1 GLU A 85 7.396 6.050 -11.743 1.00 1.22 O ATOM 1087 OE2 GLU A 85 5.278 5.657 -11.303 1.00 1.14 O ATOM 0 H GLU A 85 8.433 2.461 -8.547 1.00 1.05 H new ATOM 0 HA GLU A 85 6.872 3.643 -9.555 1.00 1.07 H new ATOM 0 HB2 GLU A 85 8.470 3.567 -11.511 1.00 1.17 H new ATOM 0 HB3 GLU A 85 7.662 2.125 -12.091 1.00 1.17 H new ATOM 0 HG2 GLU A 85 6.867 3.995 -13.369 1.00 1.21 H new ATOM 0 HG3 GLU A 85 5.555 3.435 -12.352 1.00 1.21 H new ATOM 1094 N ASP A 86 5.754 0.747 -9.577 1.00 1.00 N ATOM 1095 CA ASP A 86 4.553 -0.081 -9.554 1.00 0.97 C ATOM 1096 C ASP A 86 3.343 0.692 -9.066 1.00 0.92 C ATOM 1097 O ASP A 86 3.452 1.844 -8.642 1.00 0.90 O ATOM 1098 CB ASP A 86 4.757 -1.301 -8.655 1.00 0.93 C ATOM 1099 CG ASP A 86 5.100 -2.543 -9.436 1.00 1.00 C ATOM 1100 OD1 ASP A 86 4.297 -2.932 -10.309 1.00 1.05 O ATOM 1101 OD2 ASP A 86 6.170 -3.134 -9.181 1.00 1.01 O ATOM 0 H ASP A 86 6.566 0.330 -9.123 1.00 1.00 H new ATOM 0 HA ASP A 86 4.371 -0.402 -10.580 1.00 0.97 H new ATOM 0 HB2 ASP A 86 5.554 -1.093 -7.941 1.00 0.93 H new ATOM 0 HB3 ASP A 86 3.850 -1.478 -8.077 1.00 0.93 H new ATOM 1106 N VAL A 87 2.184 0.046 -9.125 1.00 0.92 N ATOM 1107 CA VAL A 87 0.944 0.667 -8.688 1.00 0.88 C ATOM 1108 C VAL A 87 0.089 -0.319 -7.913 1.00 0.83 C ATOM 1109 O VAL A 87 0.109 -1.518 -8.182 1.00 0.86 O ATOM 1110 CB VAL A 87 0.123 1.183 -9.892 1.00 0.97 C ATOM 1111 CG1 VAL A 87 -1.236 1.677 -9.428 1.00 0.94 C ATOM 1112 CG2 VAL A 87 0.877 2.298 -10.595 1.00 1.02 C ATOM 0 H VAL A 87 2.080 -0.908 -9.472 1.00 0.92 H new ATOM 0 HA VAL A 87 1.216 1.505 -8.046 1.00 0.88 H new ATOM 0 HB VAL A 87 -0.027 0.363 -10.594 1.00 0.97 H new ATOM 0 HG11 VAL A 87 -1.804 2.038 -10.285 1.00 0.94 H new ATOM 0 HG12 VAL A 87 -1.777 0.859 -8.952 1.00 0.94 H new ATOM 0 HG13 VAL A 87 -1.103 2.489 -8.713 1.00 0.94 H new ATOM 0 HG21 VAL A 87 0.291 2.656 -11.442 1.00 1.02 H new ATOM 0 HG22 VAL A 87 1.046 3.119 -9.898 1.00 1.02 H new ATOM 0 HG23 VAL A 87 1.836 1.921 -10.950 1.00 1.02 H new ATOM 1122 N ILE A 88 -0.644 0.194 -6.933 1.00 0.76 N ATOM 1123 CA ILE A 88 -1.542 -0.625 -6.137 1.00 0.72 C ATOM 1124 C ILE A 88 -2.881 0.090 -6.096 1.00 0.73 C ATOM 1125 O ILE A 88 -2.939 1.312 -5.948 1.00 0.72 O ATOM 1126 CB ILE A 88 -1.051 -0.826 -4.684 1.00 0.62 C ATOM 1127 CG1 ILE A 88 0.228 -1.664 -4.663 1.00 0.63 C ATOM 1128 CG2 ILE A 88 -2.117 -1.550 -3.874 1.00 0.60 C ATOM 1129 CD1 ILE A 88 0.705 -2.025 -3.263 1.00 0.56 C ATOM 0 H ILE A 88 -0.632 1.180 -6.671 1.00 0.76 H new ATOM 0 HA ILE A 88 -1.601 -1.613 -6.594 1.00 0.72 H new ATOM 0 HB ILE A 88 -0.852 0.155 -4.252 1.00 0.62 H new ATOM 0 HG12 ILE A 88 0.059 -2.582 -5.227 1.00 0.63 H new ATOM 0 HG13 ILE A 88 1.018 -1.116 -5.176 1.00 0.63 H new ATOM 0 HG21 ILE A 88 -1.765 -1.689 -2.852 1.00 0.60 H new ATOM 0 HG22 ILE A 88 -3.032 -0.958 -3.866 1.00 0.60 H new ATOM 0 HG23 ILE A 88 -2.318 -2.522 -4.324 1.00 0.60 H new ATOM 0 HD11 ILE A 88 1.616 -2.619 -3.331 1.00 0.56 H new ATOM 0 HD12 ILE A 88 0.907 -1.113 -2.701 1.00 0.56 H new ATOM 0 HD13 ILE A 88 -0.067 -2.602 -2.753 1.00 0.56 H new ATOM 1141 N GLU A 89 -3.953 -0.680 -6.244 1.00 0.77 N ATOM 1142 CA GLU A 89 -5.299 -0.132 -6.214 1.00 0.80 C ATOM 1143 C GLU A 89 -5.944 -0.492 -4.886 1.00 0.74 C ATOM 1144 O GLU A 89 -5.733 -1.586 -4.367 1.00 0.72 O ATOM 1145 CB GLU A 89 -6.143 -0.716 -7.352 1.00 0.90 C ATOM 1146 CG GLU A 89 -6.621 0.301 -8.378 1.00 0.98 C ATOM 1147 CD GLU A 89 -5.553 0.661 -9.393 1.00 1.02 C ATOM 1148 OE1 GLU A 89 -5.125 -0.248 -10.141 1.00 1.06 O ATOM 1149 OE2 GLU A 89 -5.142 1.843 -9.443 1.00 1.01 O ATOM 0 H GLU A 89 -3.913 -1.689 -6.386 1.00 0.77 H new ATOM 0 HA GLU A 89 -5.245 0.950 -6.334 1.00 0.80 H new ATOM 0 HB2 GLU A 89 -5.558 -1.480 -7.864 1.00 0.90 H new ATOM 0 HB3 GLU A 89 -7.012 -1.214 -6.922 1.00 0.90 H new ATOM 0 HG2 GLU A 89 -7.491 -0.098 -8.899 1.00 0.98 H new ATOM 0 HG3 GLU A 89 -6.945 1.205 -7.863 1.00 0.98 H new ATOM 1156 N VAL A 90 -6.714 0.435 -4.332 1.00 0.73 N ATOM 1157 CA VAL A 90 -7.403 0.182 -3.075 1.00 0.69 C ATOM 1158 C VAL A 90 -8.882 0.369 -3.358 1.00 0.77 C ATOM 1159 O VAL A 90 -9.278 1.336 -4.010 1.00 0.82 O ATOM 1160 CB VAL A 90 -6.993 1.173 -1.960 1.00 0.61 C ATOM 1161 CG1 VAL A 90 -7.562 0.718 -0.621 1.00 0.59 C ATOM 1162 CG2 VAL A 90 -5.488 1.276 -1.879 1.00 0.54 C ATOM 0 H VAL A 90 -6.876 1.360 -4.729 1.00 0.73 H new ATOM 0 HA VAL A 90 -7.151 -0.818 -2.724 1.00 0.69 H new ATOM 0 HB VAL A 90 -7.397 2.157 -2.199 1.00 0.61 H new ATOM 0 HG11 VAL A 90 -7.268 1.422 0.157 1.00 0.59 H new ATOM 0 HG12 VAL A 90 -8.650 0.678 -0.682 1.00 0.59 H new ATOM 0 HG13 VAL A 90 -7.176 -0.272 -0.379 1.00 0.59 H new ATOM 0 HG21 VAL A 90 -5.213 1.977 -1.090 1.00 0.54 H new ATOM 0 HG22 VAL A 90 -5.068 0.295 -1.656 1.00 0.54 H new ATOM 0 HG23 VAL A 90 -5.096 1.631 -2.832 1.00 0.54 H new ATOM 1172 N TYR A 91 -9.698 -0.564 -2.887 1.00 0.80 N ATOM 1173 CA TYR A 91 -11.126 -0.462 -3.098 1.00 0.88 C ATOM 1174 C TYR A 91 -11.845 -0.553 -1.770 1.00 0.87 C ATOM 1175 O TYR A 91 -11.485 -1.360 -0.918 1.00 0.83 O ATOM 1176 CB TYR A 91 -11.621 -1.578 -4.015 1.00 0.96 C ATOM 1177 CG TYR A 91 -11.071 -1.518 -5.421 1.00 1.00 C ATOM 1178 CD1 TYR A 91 -9.767 -1.923 -5.699 1.00 0.96 C ATOM 1179 CD2 TYR A 91 -11.859 -1.055 -6.474 1.00 1.08 C ATOM 1180 CE1 TYR A 91 -9.259 -1.874 -6.999 1.00 1.01 C ATOM 1181 CE2 TYR A 91 -11.361 -1.001 -7.777 1.00 1.13 C ATOM 1182 CZ TYR A 91 -10.060 -1.412 -8.034 1.00 1.10 C ATOM 1183 OH TYR A 91 -9.562 -1.360 -9.319 1.00 1.15 O ATOM 0 H TYR A 91 -9.397 -1.387 -2.364 1.00 0.80 H new ATOM 0 HA TYR A 91 -11.335 0.498 -3.570 1.00 0.88 H new ATOM 0 HB2 TYR A 91 -11.355 -2.539 -3.574 1.00 0.96 H new ATOM 0 HB3 TYR A 91 -12.709 -1.538 -4.061 1.00 0.96 H new ATOM 0 HD1 TYR A 91 -9.139 -2.281 -4.896 1.00 0.96 H new ATOM 0 HD2 TYR A 91 -12.871 -0.733 -6.278 1.00 1.08 H new ATOM 0 HE1 TYR A 91 -8.247 -2.194 -7.198 1.00 1.01 H new ATOM 0 HE2 TYR A 91 -11.985 -0.641 -8.582 1.00 1.13 H new ATOM 0 HH TYR A 91 -10.252 -1.014 -9.923 1.00 1.15 H new ATOM 1193 N GLN A 92 -12.848 0.300 -1.593 1.00 0.91 N ATOM 1194 CA GLN A 92 -13.646 0.302 -0.377 1.00 0.92 C ATOM 1195 C GLN A 92 -14.244 -1.099 -0.297 1.00 0.97 C ATOM 1196 O GLN A 92 -14.721 -1.631 -1.306 1.00 1.03 O ATOM 1197 CB GLN A 92 -14.741 1.370 -0.486 1.00 0.98 C ATOM 1198 CG GLN A 92 -15.848 1.311 0.562 1.00 1.02 C ATOM 1199 CD GLN A 92 -15.359 1.519 1.983 1.00 0.97 C ATOM 1200 OE1 GLN A 92 -14.369 2.216 2.220 1.00 0.91 O ATOM 1201 NE2 GLN A 92 -16.070 0.932 2.942 1.00 1.01 N ATOM 0 H GLN A 92 -13.127 1.000 -2.280 1.00 0.91 H new ATOM 0 HA GLN A 92 -13.064 0.535 0.515 1.00 0.92 H new ATOM 0 HB2 GLN A 92 -14.269 2.351 -0.431 1.00 0.98 H new ATOM 0 HB3 GLN A 92 -15.199 1.292 -1.472 1.00 0.98 H new ATOM 0 HG2 GLN A 92 -16.595 2.070 0.330 1.00 1.02 H new ATOM 0 HG3 GLN A 92 -16.346 0.343 0.497 1.00 1.02 H new ATOM 0 HE21 GLN A 92 -16.882 0.364 2.700 1.00 1.01 H new ATOM 0 HE22 GLN A 92 -15.803 1.050 3.919 1.00 1.01 H new ATOM 1210 N GLU A 93 -14.195 -1.712 0.880 1.00 0.95 N ATOM 1211 CA GLU A 93 -14.734 -3.056 1.020 1.00 1.00 C ATOM 1212 C GLU A 93 -16.247 -3.004 1.148 1.00 1.09 C ATOM 1213 O GLU A 93 -16.806 -2.107 1.785 1.00 1.10 O ATOM 1214 CB GLU A 93 -14.121 -3.776 2.224 1.00 0.97 C ATOM 1215 CG GLU A 93 -14.295 -5.292 2.159 1.00 1.02 C ATOM 1216 CD GLU A 93 -13.668 -5.901 0.906 1.00 1.02 C ATOM 1217 OE1 GLU A 93 -12.431 -6.111 0.895 1.00 0.96 O ATOM 1218 OE2 GLU A 93 -14.415 -6.158 -0.067 1.00 1.08 O ATOM 0 H GLU A 93 -13.798 -1.311 1.730 1.00 0.95 H new ATOM 0 HA GLU A 93 -14.474 -3.620 0.124 1.00 1.00 H new ATOM 0 HB2 GLU A 93 -13.059 -3.539 2.281 1.00 0.97 H new ATOM 0 HB3 GLU A 93 -14.581 -3.401 3.138 1.00 0.97 H new ATOM 0 HG2 GLU A 93 -13.845 -5.744 3.043 1.00 1.02 H new ATOM 0 HG3 GLU A 93 -15.358 -5.534 2.184 1.00 1.02 H new ATOM 1225 N GLN A 94 -16.897 -3.987 0.533 1.00 1.16 N ATOM 1226 CA GLN A 94 -18.349 -4.072 0.518 1.00 1.25 C ATOM 1227 C GLN A 94 -18.769 -5.526 0.382 1.00 1.31 C ATOM 1228 O GLN A 94 -17.931 -6.401 0.157 1.00 1.28 O ATOM 1229 CB GLN A 94 -18.861 -3.301 -0.684 1.00 1.29 C ATOM 1230 CG GLN A 94 -18.332 -3.882 -1.982 1.00 1.30 C ATOM 1231 CD GLN A 94 -18.595 -2.999 -3.168 1.00 1.33 C ATOM 1232 OE1 GLN A 94 -18.034 -1.905 -3.286 1.00 1.29 O ATOM 1233 NE2 GLN A 94 -19.455 -3.466 -4.065 1.00 1.42 N ATOM 0 H GLN A 94 -16.431 -4.744 0.033 1.00 1.16 H new ATOM 0 HA GLN A 94 -18.756 -3.659 1.441 1.00 1.25 H new ATOM 0 HB2 GLN A 94 -19.951 -3.320 -0.693 1.00 1.29 H new ATOM 0 HB3 GLN A 94 -18.561 -2.256 -0.603 1.00 1.29 H new ATOM 0 HG2 GLN A 94 -17.259 -4.047 -1.889 1.00 1.30 H new ATOM 0 HG3 GLN A 94 -18.791 -4.856 -2.152 1.00 1.30 H new ATOM 0 HE21 GLN A 94 -19.894 -4.376 -3.925 1.00 1.42 H new ATOM 0 HE22 GLN A 94 -19.677 -2.915 -4.894 1.00 1.42 H new ATOM 1242 N THR A 95 -20.075 -5.766 0.501 1.00 1.39 N ATOM 1243 CA THR A 95 -20.659 -7.100 0.381 1.00 1.45 C ATOM 1244 C THR A 95 -22.038 -6.955 -0.258 1.00 1.54 C ATOM 1245 O THR A 95 -22.574 -5.850 -0.342 1.00 1.55 O ATOM 1246 CB THR A 95 -20.841 -7.771 1.757 1.00 1.47 C ATOM 1247 OG1 THR A 95 -21.764 -7.006 2.544 1.00 1.49 O ATOM 1248 CG2 THR A 95 -19.510 -7.858 2.492 1.00 1.39 C ATOM 0 H THR A 95 -20.761 -5.034 0.685 1.00 1.39 H new ATOM 0 HA THR A 95 -19.989 -7.717 -0.218 1.00 1.45 H new ATOM 0 HB THR A 95 -21.226 -8.779 1.603 1.00 1.47 H new ATOM 0 HG1 THR A 95 -21.881 -7.433 3.418 1.00 1.49 H new ATOM 0 HG21 THR A 95 -19.660 -8.335 3.461 1.00 1.39 H new ATOM 0 HG22 THR A 95 -18.807 -8.447 1.903 1.00 1.39 H new ATOM 0 HG23 THR A 95 -19.109 -6.855 2.639 1.00 1.39 H new ATOM 1256 N GLY A 96 -22.610 -8.069 -0.706 1.00 1.61 N ATOM 1257 CA GLY A 96 -23.928 -8.017 -1.320 1.00 1.70 C ATOM 1258 C GLY A 96 -24.997 -7.618 -0.321 1.00 1.74 C ATOM 1259 O GLY A 96 -24.692 -7.179 0.788 1.00 1.69 O ATOM 0 H GLY A 96 -22.191 -8.998 -0.657 1.00 1.61 H new ATOM 0 HA2 GLY A 96 -23.917 -7.305 -2.145 1.00 1.70 H new ATOM 0 HA3 GLY A 96 -24.171 -8.992 -1.743 1.00 1.70 H new ATOM 1263 N GLY A 97 -26.257 -7.768 -0.712 1.00 1.82 N ATOM 1264 CA GLY A 97 -27.387 -7.429 0.155 1.00 1.87 C ATOM 1265 C GLY A 97 -28.608 -8.250 -0.253 1.00 1.97 C ATOM 1266 O GLY A 97 -28.568 -8.971 -1.253 1.00 2.00 O ATOM 0 H GLY A 97 -26.526 -8.124 -1.629 1.00 1.82 H new ATOM 0 HA2 GLY A 97 -27.133 -7.629 1.196 1.00 1.87 H new ATOM 0 HA3 GLY A 97 -27.610 -6.365 0.080 1.00 1.87 H new