USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=7 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 140:sc= -0.873 USER MOD Single : A 53 GLN : amide:sc= -0.376 K(o=-0.38,f=-1.4!) USER MOD Single : A 55 GLN : amide:sc= -0.516 X(o=-0.52,f=-0.15) USER MOD Single : A 59 MET CE :methyl 152:sc= -0.46 (180deg=-1.8!) USER MOD Single : A 60 ASN : amide:sc= -4.21! C(o=-4.2!,f=-8.8!) USER MOD Single : A 61 SER OG : rot 160:sc= 0 USER MOD Single : A 69 GLN : amide:sc=-0.00245 X(o=-0.0024,f=0) USER MOD Single : A 74 ASN : amide:sc= -1.91! K(o=-1.9!,f=-0.034) USER MOD Single : A 75 HIS : no HD1:sc= -9.17! C(o=-9.2!,f=-5.9!) USER MOD Single : A 76 THR OG1 : rot -2:sc= 0.821 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl -138:sc= -3.74! (180deg=-9.51!) 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=-0.47) USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 556 N CYS A 52 -3.051 2.692 6.825 1.00 0.45 N ATOM 557 CA CYS A 52 -4.131 2.594 7.808 1.00 0.49 C ATOM 558 C CYS A 52 -3.911 3.492 9.029 1.00 0.56 C ATOM 559 O CYS A 52 -4.864 4.063 9.556 1.00 0.60 O ATOM 560 CB CYS A 52 -4.298 1.142 8.259 1.00 0.53 C ATOM 561 SG CYS A 52 -5.037 0.061 7.012 1.00 0.50 S ATOM 0 HA CYS A 52 -5.038 2.942 7.314 1.00 0.49 H new ATOM 0 HB2 CYS A 52 -3.322 0.744 8.536 1.00 0.53 H new ATOM 0 HB3 CYS A 52 -4.917 1.120 9.156 1.00 0.53 H new ATOM 0 HG CYS A 52 -4.436 -1.092 7.026 1.00 0.50 H new ATOM 567 N GLN A 53 -2.663 3.617 9.479 1.00 0.58 N ATOM 568 CA GLN A 53 -2.359 4.436 10.655 1.00 0.67 C ATOM 569 C GLN A 53 -2.351 5.932 10.325 1.00 0.67 C ATOM 570 O GLN A 53 -2.651 6.762 11.184 1.00 0.74 O ATOM 571 CB GLN A 53 -1.018 4.012 11.278 1.00 0.72 C ATOM 572 CG GLN A 53 0.213 4.545 10.556 1.00 0.73 C ATOM 573 CD GLN A 53 0.784 5.789 11.213 1.00 0.77 C ATOM 574 OE1 GLN A 53 0.730 5.944 12.433 1.00 0.81 O ATOM 575 NE2 GLN A 53 1.323 6.690 10.403 1.00 0.82 N ATOM 0 H GLN A 53 -1.853 3.167 9.053 1.00 0.58 H new ATOM 0 HA GLN A 53 -3.153 4.268 11.382 1.00 0.67 H new ATOM 0 HB2 GLN A 53 -0.990 4.350 12.314 1.00 0.72 H new ATOM 0 HB3 GLN A 53 -0.969 2.923 11.297 1.00 0.72 H new ATOM 0 HG2 GLN A 53 0.978 3.769 10.530 1.00 0.73 H new ATOM 0 HG3 GLN A 53 -0.047 4.772 9.522 1.00 0.73 H new ATOM 0 HE21 GLN A 53 1.347 6.522 9.397 1.00 0.82 H new ATOM 0 HE22 GLN A 53 1.713 7.551 10.786 1.00 0.82 H new ATOM 584 N ARG A 54 -2.013 6.270 9.084 1.00 0.62 N ATOM 585 CA ARG A 54 -1.962 7.666 8.654 1.00 0.64 C ATOM 586 C ARG A 54 -3.344 8.150 8.208 1.00 0.64 C ATOM 587 O ARG A 54 -3.565 9.346 8.009 1.00 0.75 O ATOM 588 CB ARG A 54 -0.940 7.819 7.516 1.00 0.61 C ATOM 589 CG ARG A 54 -0.699 9.256 7.063 1.00 0.70 C ATOM 590 CD ARG A 54 -0.228 10.144 8.206 1.00 0.87 C ATOM 591 NE ARG A 54 1.040 9.692 8.776 1.00 0.98 N ATOM 592 CZ ARG A 54 1.589 10.216 9.871 1.00 1.21 C ATOM 593 NH1 ARG A 54 0.987 11.211 10.511 1.00 1.36 N ATOM 594 NH2 ARG A 54 2.741 9.744 10.327 1.00 1.36 N ATOM 0 H ARG A 54 -1.770 5.597 8.357 1.00 0.62 H new ATOM 0 HA ARG A 54 -1.650 8.283 9.497 1.00 0.64 H new ATOM 0 HB2 ARG A 54 0.009 7.390 7.838 1.00 0.61 H new ATOM 0 HB3 ARG A 54 -1.279 7.235 6.660 1.00 0.61 H new ATOM 0 HG2 ARG A 54 0.045 9.265 6.267 1.00 0.70 H new ATOM 0 HG3 ARG A 54 -1.619 9.663 6.644 1.00 0.70 H new ATOM 0 HD2 ARG A 54 -0.117 11.167 7.846 1.00 0.87 H new ATOM 0 HD3 ARG A 54 -0.989 10.161 8.987 1.00 0.87 H new ATOM 0 HE ARG A 54 1.533 8.931 8.308 1.00 0.98 H new ATOM 0 HH11 ARG A 54 0.100 11.578 10.165 1.00 1.36 H new ATOM 0 HH12 ARG A 54 1.411 11.609 11.349 1.00 1.36 H new ATOM 0 HH21 ARG A 54 3.208 8.979 9.839 1.00 1.36 H new ATOM 0 HH22 ARG A 54 3.161 10.146 11.165 1.00 1.36 H new ATOM 608 N GLN A 55 -4.280 7.218 8.078 1.00 0.59 N ATOM 609 CA GLN A 55 -5.632 7.556 7.644 1.00 0.62 C ATOM 610 C GLN A 55 -6.666 7.323 8.748 1.00 0.68 C ATOM 611 O GLN A 55 -7.828 7.702 8.593 1.00 0.71 O ATOM 612 CB GLN A 55 -6.005 6.727 6.413 1.00 0.57 C ATOM 613 CG GLN A 55 -6.747 7.510 5.341 1.00 0.63 C ATOM 614 CD GLN A 55 -5.881 8.570 4.688 1.00 0.64 C ATOM 615 OE1 GLN A 55 -5.166 8.296 3.725 1.00 0.60 O ATOM 616 NE2 GLN A 55 -5.947 9.792 5.205 1.00 0.76 N ATOM 0 H GLN A 55 -4.130 6.227 8.266 1.00 0.59 H new ATOM 0 HA GLN A 55 -5.640 8.618 7.398 1.00 0.62 H new ATOM 0 HB2 GLN A 55 -5.096 6.310 5.980 1.00 0.57 H new ATOM 0 HB3 GLN A 55 -6.623 5.886 6.728 1.00 0.57 H new ATOM 0 HG2 GLN A 55 -7.109 6.821 4.578 1.00 0.63 H new ATOM 0 HG3 GLN A 55 -7.623 7.984 5.783 1.00 0.63 H new ATOM 0 HE21 GLN A 55 -6.553 9.976 6.004 1.00 0.76 H new ATOM 0 HE22 GLN A 55 -5.391 10.547 4.803 1.00 0.76 H new ATOM 625 N GLY A 56 -6.246 6.718 9.863 1.00 0.71 N ATOM 626 CA GLY A 56 -7.181 6.436 10.940 1.00 0.78 C ATOM 627 C GLY A 56 -8.280 5.460 10.565 1.00 0.77 C ATOM 628 O GLY A 56 -9.459 5.777 10.684 1.00 0.82 O ATOM 0 H GLY A 56 -5.285 6.422 10.036 1.00 0.71 H new ATOM 0 HA2 GLY A 56 -6.629 6.036 11.791 1.00 0.78 H new ATOM 0 HA3 GLY A 56 -7.636 7.371 11.266 1.00 0.78 H new ATOM 632 N VAL A 57 -7.896 4.267 10.129 1.00 0.73 N ATOM 633 CA VAL A 57 -8.857 3.249 9.715 1.00 0.74 C ATOM 634 C VAL A 57 -8.309 1.850 9.989 1.00 0.73 C ATOM 635 O VAL A 57 -7.244 1.497 9.497 1.00 0.68 O ATOM 636 CB VAL A 57 -9.145 3.362 8.207 1.00 0.68 C ATOM 637 CG1 VAL A 57 -10.047 2.234 7.761 1.00 0.71 C ATOM 638 CG2 VAL A 57 -9.781 4.705 7.899 1.00 0.71 C ATOM 0 H VAL A 57 -6.921 3.978 10.052 1.00 0.73 H new ATOM 0 HA VAL A 57 -9.772 3.409 10.285 1.00 0.74 H new ATOM 0 HB VAL A 57 -8.205 3.288 7.661 1.00 0.68 H new ATOM 0 HG11 VAL A 57 -10.243 2.326 6.693 1.00 0.71 H new ATOM 0 HG12 VAL A 57 -9.561 1.279 7.960 1.00 0.71 H new ATOM 0 HG13 VAL A 57 -10.988 2.283 8.308 1.00 0.71 H new ATOM 0 HG21 VAL A 57 -9.981 4.776 6.830 1.00 0.71 H new ATOM 0 HG22 VAL A 57 -10.716 4.800 8.450 1.00 0.71 H new ATOM 0 HG23 VAL A 57 -9.103 5.505 8.195 1.00 0.71 H new ATOM 648 N PRO A 58 -9.044 1.029 10.757 1.00 0.80 N ATOM 649 CA PRO A 58 -8.601 -0.334 11.079 1.00 0.82 C ATOM 650 C PRO A 58 -8.112 -1.158 9.885 1.00 0.76 C ATOM 651 O PRO A 58 -8.708 -1.133 8.809 1.00 0.73 O ATOM 652 CB PRO A 58 -9.828 -0.946 11.759 1.00 0.91 C ATOM 653 CG PRO A 58 -10.967 -0.164 11.191 1.00 0.90 C ATOM 654 CD PRO A 58 -10.426 1.238 11.213 1.00 0.87 C ATOM 0 HA PRO A 58 -7.711 -0.322 11.709 1.00 0.82 H new ATOM 0 HB2 PRO A 58 -9.921 -2.009 11.538 1.00 0.91 H new ATOM 0 HB3 PRO A 58 -9.776 -0.849 12.843 1.00 0.91 H new ATOM 0 HG2 PRO A 58 -11.221 -0.488 10.182 1.00 0.90 H new ATOM 0 HG3 PRO A 58 -11.870 -0.262 11.794 1.00 0.90 H new ATOM 0 HD2 PRO A 58 -10.980 1.902 10.549 1.00 0.87 H new ATOM 0 HD3 PRO A 58 -10.467 1.677 12.210 1.00 0.87 H new ATOM 662 N MET A 59 -7.019 -1.886 10.104 1.00 0.76 N ATOM 663 CA MET A 59 -6.388 -2.727 9.087 1.00 0.72 C ATOM 664 C MET A 59 -7.382 -3.478 8.196 1.00 0.73 C ATOM 665 O MET A 59 -7.127 -3.700 7.006 1.00 0.69 O ATOM 666 CB MET A 59 -5.465 -3.740 9.775 1.00 0.77 C ATOM 667 CG MET A 59 -4.513 -4.491 8.848 1.00 0.74 C ATOM 668 SD MET A 59 -3.172 -3.444 8.247 1.00 0.66 S ATOM 669 CE MET A 59 -2.541 -2.792 9.816 1.00 0.73 C ATOM 0 H MET A 59 -6.540 -1.909 11.004 1.00 0.76 H new ATOM 0 HA MET A 59 -5.831 -2.056 8.433 1.00 0.72 H new ATOM 0 HB2 MET A 59 -4.875 -3.216 10.527 1.00 0.77 H new ATOM 0 HB3 MET A 59 -6.081 -4.468 10.303 1.00 0.77 H new ATOM 0 HG2 MET A 59 -4.093 -5.346 9.378 1.00 0.74 H new ATOM 0 HG3 MET A 59 -5.072 -4.885 7.999 1.00 0.74 H new ATOM 0 HE1 MET A 59 -1.481 -2.558 9.713 1.00 0.73 H new ATOM 0 HE2 MET A 59 -3.089 -1.887 10.081 1.00 0.73 H new ATOM 0 HE3 MET A 59 -2.673 -3.538 10.599 1.00 0.73 H new ATOM 679 N ASN A 60 -8.511 -3.871 8.778 1.00 0.80 N ATOM 680 CA ASN A 60 -9.539 -4.614 8.059 1.00 0.84 C ATOM 681 C ASN A 60 -10.438 -3.721 7.218 1.00 0.82 C ATOM 682 O ASN A 60 -10.566 -3.913 6.012 1.00 0.80 O ATOM 683 CB ASN A 60 -10.405 -5.403 9.044 1.00 0.93 C ATOM 684 CG ASN A 60 -11.136 -4.504 10.031 1.00 0.96 C ATOM 685 OD1 ASN A 60 -10.516 -3.835 10.857 1.00 0.95 O ATOM 686 ND2 ASN A 60 -12.464 -4.483 9.941 1.00 1.01 N ATOM 0 H ASN A 60 -8.738 -3.685 9.755 1.00 0.80 H new ATOM 0 HA ASN A 60 -9.015 -5.288 7.382 1.00 0.84 H new ATOM 0 HB2 ASN A 60 -11.133 -5.994 8.489 1.00 0.93 H new ATOM 0 HB3 ASN A 60 -9.777 -6.104 9.593 1.00 0.93 H new ATOM 0 HD21 ASN A 60 -13.009 -3.896 10.572 1.00 1.01 H new ATOM 0 HD22 ASN A 60 -12.937 -5.054 9.241 1.00 1.01 H new ATOM 693 N SER A 61 -11.062 -2.751 7.878 1.00 0.84 N ATOM 694 CA SER A 61 -11.978 -1.811 7.248 1.00 0.84 C ATOM 695 C SER A 61 -11.826 -1.668 5.735 1.00 0.80 C ATOM 696 O SER A 61 -12.823 -1.614 5.021 1.00 0.85 O ATOM 697 CB SER A 61 -11.844 -0.437 7.917 1.00 0.83 C ATOM 698 OG SER A 61 -12.828 0.480 7.456 1.00 0.85 O ATOM 0 H SER A 61 -10.943 -2.595 8.879 1.00 0.84 H new ATOM 0 HA SER A 61 -12.973 -2.230 7.397 1.00 0.84 H new ATOM 0 HB2 SER A 61 -11.932 -0.550 8.998 1.00 0.83 H new ATOM 0 HB3 SER A 61 -10.851 -0.033 7.719 1.00 0.83 H new ATOM 0 HG SER A 61 -12.925 1.209 8.104 1.00 0.85 H new ATOM 704 N LEU A 62 -10.596 -1.615 5.240 1.00 0.73 N ATOM 705 CA LEU A 62 -10.384 -1.453 3.805 1.00 0.70 C ATOM 706 C LEU A 62 -10.075 -2.753 3.061 1.00 0.72 C ATOM 707 O LEU A 62 -10.361 -3.847 3.541 1.00 0.77 O ATOM 708 CB LEU A 62 -9.245 -0.465 3.558 1.00 0.62 C ATOM 709 CG LEU A 62 -9.207 0.790 4.429 1.00 0.61 C ATOM 710 CD1 LEU A 62 -8.030 1.642 3.996 1.00 0.53 C ATOM 711 CD2 LEU A 62 -10.510 1.564 4.310 1.00 0.67 C ATOM 0 H LEU A 62 -9.744 -1.680 5.797 1.00 0.73 H new ATOM 0 HA LEU A 62 -11.330 -1.082 3.410 1.00 0.70 H new ATOM 0 HB2 LEU A 62 -8.302 -0.996 3.690 1.00 0.62 H new ATOM 0 HB3 LEU A 62 -9.290 -0.151 2.515 1.00 0.62 H new ATOM 0 HG LEU A 62 -9.089 0.510 5.476 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -7.988 2.543 4.608 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -7.106 1.076 4.119 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -8.148 1.920 2.949 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -10.463 2.454 4.938 1.00 0.67 H new ATOM 0 HD22 LEU A 62 -10.664 1.859 3.272 1.00 0.67 H new ATOM 0 HD23 LEU A 62 -11.338 0.934 4.635 1.00 0.67 H new ATOM 723 N ARG A 63 -9.496 -2.598 1.873 1.00 0.69 N ATOM 724 CA ARG A 63 -9.099 -3.706 1.005 1.00 0.72 C ATOM 725 C ARG A 63 -8.289 -3.088 -0.132 1.00 0.69 C ATOM 726 O ARG A 63 -8.704 -2.077 -0.704 1.00 0.70 O ATOM 727 CB ARG A 63 -10.325 -4.423 0.432 1.00 0.82 C ATOM 728 CG ARG A 63 -9.983 -5.476 -0.612 1.00 0.86 C ATOM 729 CD ARG A 63 -11.215 -5.942 -1.383 1.00 0.95 C ATOM 730 NE ARG A 63 -12.053 -6.876 -0.630 1.00 1.01 N ATOM 731 CZ ARG A 63 -13.173 -7.419 -1.107 1.00 1.10 C ATOM 732 NH1 ARG A 63 -13.589 -7.115 -2.332 1.00 1.14 N ATOM 733 NH2 ARG A 63 -13.871 -8.272 -0.368 1.00 1.14 N ATOM 0 H ARG A 63 -9.285 -1.681 1.478 1.00 0.69 H new ATOM 0 HA ARG A 63 -8.523 -4.444 1.564 1.00 0.72 H new ATOM 0 HB2 ARG A 63 -10.873 -4.896 1.247 1.00 0.82 H new ATOM 0 HB3 ARG A 63 -10.992 -3.685 -0.014 1.00 0.82 H new ATOM 0 HG2 ARG A 63 -9.251 -5.069 -1.310 1.00 0.86 H new ATOM 0 HG3 ARG A 63 -9.516 -6.332 -0.124 1.00 0.86 H new ATOM 0 HD2 ARG A 63 -11.811 -5.073 -1.660 1.00 0.95 H new ATOM 0 HD3 ARG A 63 -10.896 -6.418 -2.310 1.00 0.95 H new ATOM 0 HE ARG A 63 -11.763 -7.126 0.315 1.00 1.01 H new ATOM 0 HH11 ARG A 63 -13.051 -6.466 -2.907 1.00 1.14 H new ATOM 0 HH12 ARG A 63 -14.446 -7.530 -2.697 1.00 1.14 H new ATOM 0 HH21 ARG A 63 -13.551 -8.515 0.570 1.00 1.14 H new ATOM 0 HH22 ARG A 63 -14.727 -8.685 -0.738 1.00 1.14 H new ATOM 747 N PHE A 64 -7.143 -3.681 -0.455 1.00 0.66 N ATOM 748 CA PHE A 64 -6.282 -3.150 -1.512 1.00 0.64 C ATOM 749 C PHE A 64 -6.212 -4.090 -2.706 1.00 0.72 C ATOM 750 O PHE A 64 -6.179 -5.308 -2.541 1.00 0.75 O ATOM 751 CB PHE A 64 -4.875 -2.902 -0.961 1.00 0.56 C ATOM 752 CG PHE A 64 -4.853 -2.081 0.297 1.00 0.50 C ATOM 753 CD1 PHE A 64 -5.394 -2.577 1.481 1.00 0.51 C ATOM 754 CD2 PHE A 64 -4.316 -0.801 0.298 1.00 0.44 C ATOM 755 CE1 PHE A 64 -5.405 -1.811 2.646 1.00 0.48 C ATOM 756 CE2 PHE A 64 -4.320 -0.027 1.456 1.00 0.40 C ATOM 757 CZ PHE A 64 -4.868 -0.535 2.633 1.00 0.42 C ATOM 0 H PHE A 64 -6.789 -4.525 -0.004 1.00 0.66 H new ATOM 0 HA PHE A 64 -6.714 -2.209 -1.854 1.00 0.64 H new ATOM 0 HB2 PHE A 64 -4.397 -3.862 -0.766 1.00 0.56 H new ATOM 0 HB3 PHE A 64 -4.280 -2.399 -1.723 1.00 0.56 H new ATOM 0 HD1 PHE A 64 -5.812 -3.573 1.497 1.00 0.51 H new ATOM 0 HD2 PHE A 64 -3.890 -0.400 -0.610 1.00 0.44 H new ATOM 0 HE1 PHE A 64 -5.830 -2.211 3.554 1.00 0.48 H new ATOM 0 HE2 PHE A 64 -3.898 0.967 1.442 1.00 0.40 H new ATOM 0 HZ PHE A 64 -4.874 0.065 3.531 1.00 0.42 H new ATOM 767 N LEU A 65 -6.177 -3.524 -3.909 1.00 0.75 N ATOM 768 CA LEU A 65 -6.130 -4.328 -5.125 1.00 0.83 C ATOM 769 C LEU A 65 -5.033 -3.915 -6.103 1.00 0.84 C ATOM 770 O LEU A 65 -4.517 -2.795 -6.051 1.00 0.80 O ATOM 771 CB LEU A 65 -7.474 -4.254 -5.851 1.00 0.92 C ATOM 772 CG LEU A 65 -8.754 -4.443 -5.037 1.00 0.93 C ATOM 773 CD1 LEU A 65 -9.948 -4.299 -5.967 1.00 1.03 C ATOM 774 CD2 LEU A 65 -8.759 -5.807 -4.359 1.00 0.94 C ATOM 0 H LEU A 65 -6.180 -2.516 -4.067 1.00 0.75 H new ATOM 0 HA LEU A 65 -5.906 -5.343 -4.797 1.00 0.83 H new ATOM 0 HB2 LEU A 65 -7.533 -3.282 -6.341 1.00 0.92 H new ATOM 0 HB3 LEU A 65 -7.467 -5.008 -6.638 1.00 0.92 H new ATOM 0 HG LEU A 65 -8.808 -3.686 -4.255 1.00 0.93 H new ATOM 0 HD11 LEU A 65 -10.869 -4.432 -5.400 1.00 1.03 H new ATOM 0 HD12 LEU A 65 -9.940 -3.307 -6.419 1.00 1.03 H new ATOM 0 HD13 LEU A 65 -9.892 -5.055 -6.750 1.00 1.03 H new ATOM 0 HD21 LEU A 65 -9.678 -5.924 -3.784 1.00 0.94 H new ATOM 0 HD22 LEU A 65 -8.702 -6.590 -5.116 1.00 0.94 H new ATOM 0 HD23 LEU A 65 -7.901 -5.885 -3.692 1.00 0.94 H new ATOM 786 N PHE A 66 -4.695 -4.837 -7.000 1.00 0.91 N ATOM 787 CA PHE A 66 -3.689 -4.608 -8.031 1.00 0.94 C ATOM 788 C PHE A 66 -4.040 -5.473 -9.241 1.00 1.04 C ATOM 789 O PHE A 66 -4.518 -6.600 -9.086 1.00 1.07 O ATOM 790 CB PHE A 66 -2.295 -4.964 -7.515 1.00 0.89 C ATOM 791 CG PHE A 66 -1.212 -4.761 -8.531 1.00 0.93 C ATOM 792 CD1 PHE A 66 -1.035 -3.525 -9.137 1.00 0.94 C ATOM 793 CD2 PHE A 66 -0.379 -5.812 -8.901 1.00 0.97 C ATOM 794 CE1 PHE A 66 -0.048 -3.336 -10.103 1.00 0.99 C ATOM 795 CE2 PHE A 66 0.613 -5.635 -9.865 1.00 1.02 C ATOM 796 CZ PHE A 66 0.777 -4.394 -10.467 1.00 1.03 C ATOM 0 H PHE A 66 -5.113 -5.767 -7.032 1.00 0.91 H new ATOM 0 HA PHE A 66 -3.681 -3.554 -8.310 1.00 0.94 H new ATOM 0 HB2 PHE A 66 -2.076 -4.358 -6.636 1.00 0.89 H new ATOM 0 HB3 PHE A 66 -2.290 -6.005 -7.193 1.00 0.89 H new ATOM 0 HD1 PHE A 66 -1.671 -2.698 -8.856 1.00 0.94 H new ATOM 0 HD2 PHE A 66 -0.502 -6.779 -8.435 1.00 0.97 H new ATOM 0 HE1 PHE A 66 0.076 -2.369 -10.568 1.00 0.99 H new ATOM 0 HE2 PHE A 66 1.252 -6.460 -10.143 1.00 1.02 H new ATOM 0 HZ PHE A 66 1.543 -4.252 -11.215 1.00 1.03 H new ATOM 806 N GLU A 67 -3.806 -4.949 -10.442 1.00 1.10 N ATOM 807 CA GLU A 67 -4.128 -5.677 -11.666 1.00 1.20 C ATOM 808 C GLU A 67 -5.553 -6.208 -11.554 1.00 1.24 C ATOM 809 O GLU A 67 -5.890 -7.252 -12.115 1.00 1.30 O ATOM 810 CB GLU A 67 -3.162 -6.847 -11.880 1.00 1.22 C ATOM 811 CG GLU A 67 -1.750 -6.457 -12.305 1.00 1.21 C ATOM 812 CD GLU A 67 -0.851 -7.670 -12.539 1.00 1.25 C ATOM 813 OE1 GLU A 67 -0.629 -8.446 -11.583 1.00 1.21 O ATOM 814 OE2 GLU A 67 -0.364 -7.849 -13.679 1.00 1.32 O ATOM 0 H GLU A 67 -3.396 -4.027 -10.593 1.00 1.10 H new ATOM 0 HA GLU A 67 -4.036 -5.002 -12.517 1.00 1.20 H new ATOM 0 HB2 GLU A 67 -3.100 -7.419 -10.955 1.00 1.22 H new ATOM 0 HB3 GLU A 67 -3.582 -7.509 -12.637 1.00 1.22 H new ATOM 0 HG2 GLU A 67 -1.800 -5.865 -13.219 1.00 1.21 H new ATOM 0 HG3 GLU A 67 -1.306 -5.823 -11.538 1.00 1.21 H new ATOM 821 N GLY A 68 -6.386 -5.484 -10.816 1.00 1.20 N ATOM 822 CA GLY A 68 -7.758 -5.907 -10.637 1.00 1.24 C ATOM 823 C GLY A 68 -7.903 -6.883 -9.488 1.00 1.20 C ATOM 824 O GLY A 68 -8.807 -6.744 -8.664 1.00 1.18 O ATOM 0 H GLY A 68 -6.136 -4.616 -10.341 1.00 1.20 H new ATOM 0 HA2 GLY A 68 -8.386 -5.035 -10.454 1.00 1.24 H new ATOM 0 HA3 GLY A 68 -8.117 -6.371 -11.555 1.00 1.24 H new ATOM 828 N GLN A 69 -7.011 -7.869 -9.417 1.00 1.20 N ATOM 829 CA GLN A 69 -7.078 -8.866 -8.354 1.00 1.17 C ATOM 830 C GLN A 69 -6.554 -8.387 -7.002 1.00 1.07 C ATOM 831 O GLN A 69 -5.647 -7.556 -6.925 1.00 1.01 O ATOM 832 CB GLN A 69 -6.354 -10.149 -8.776 1.00 1.22 C ATOM 833 CG GLN A 69 -7.068 -10.903 -9.892 1.00 1.32 C ATOM 834 CD GLN A 69 -6.590 -12.336 -10.047 1.00 1.37 C ATOM 835 OE1 GLN A 69 -5.410 -12.587 -10.288 1.00 1.36 O ATOM 836 NE2 GLN A 69 -7.513 -13.283 -9.911 1.00 1.43 N ATOM 0 H GLN A 69 -6.242 -7.998 -10.075 1.00 1.20 H new ATOM 0 HA GLN A 69 -8.140 -9.063 -8.208 1.00 1.17 H new ATOM 0 HB2 GLN A 69 -5.345 -9.898 -9.104 1.00 1.22 H new ATOM 0 HB3 GLN A 69 -6.254 -10.804 -7.910 1.00 1.22 H new ATOM 0 HG2 GLN A 69 -8.140 -10.904 -9.693 1.00 1.32 H new ATOM 0 HG3 GLN A 69 -6.919 -10.373 -10.833 1.00 1.32 H new ATOM 0 HE21 GLN A 69 -8.480 -13.028 -9.711 1.00 1.43 H new ATOM 0 HE22 GLN A 69 -7.254 -14.265 -10.006 1.00 1.43 H new ATOM 845 N ARG A 70 -7.144 -8.932 -5.943 1.00 1.06 N ATOM 846 CA ARG A 70 -6.799 -8.589 -4.570 1.00 0.98 C ATOM 847 C ARG A 70 -5.310 -8.701 -4.264 1.00 0.93 C ATOM 848 O ARG A 70 -4.542 -9.254 -5.049 1.00 0.97 O ATOM 849 CB ARG A 70 -7.597 -9.472 -3.613 1.00 1.01 C ATOM 850 CG ARG A 70 -7.548 -9.036 -2.173 1.00 0.94 C ATOM 851 CD ARG A 70 -8.709 -9.629 -1.409 1.00 0.99 C ATOM 852 NE ARG A 70 -8.873 -8.999 -0.103 1.00 0.94 N ATOM 853 CZ ARG A 70 -9.951 -9.135 0.662 1.00 0.98 C ATOM 854 NH1 ARG A 70 -10.966 -9.882 0.249 1.00 1.06 N ATOM 855 NH2 ARG A 70 -10.017 -8.518 1.836 1.00 0.94 N ATOM 0 H ARG A 70 -7.883 -9.631 -6.016 1.00 1.06 H new ATOM 0 HA ARG A 70 -7.057 -7.539 -4.434 1.00 0.98 H new ATOM 0 HB2 ARG A 70 -8.637 -9.491 -3.938 1.00 1.01 H new ATOM 0 HB3 ARG A 70 -7.222 -10.493 -3.683 1.00 1.01 H new ATOM 0 HG2 ARG A 70 -6.607 -9.351 -1.722 1.00 0.94 H new ATOM 0 HG3 ARG A 70 -7.581 -7.948 -2.113 1.00 0.94 H new ATOM 0 HD2 ARG A 70 -9.625 -9.510 -1.988 1.00 0.99 H new ATOM 0 HD3 ARG A 70 -8.551 -10.700 -1.279 1.00 0.99 H new ATOM 0 HE ARG A 70 -8.111 -8.417 0.245 1.00 0.94 H new ATOM 0 HH11 ARG A 70 -10.919 -10.352 -0.655 1.00 1.06 H new ATOM 0 HH12 ARG A 70 -11.794 -9.987 0.836 1.00 1.06 H new ATOM 0 HH21 ARG A 70 -9.239 -7.938 2.152 1.00 0.94 H new ATOM 0 HH22 ARG A 70 -10.845 -8.624 2.422 1.00 0.94 H new ATOM 869 N ILE A 71 -4.910 -8.167 -3.113 1.00 0.85 N ATOM 870 CA ILE A 71 -3.514 -8.196 -2.692 1.00 0.81 C ATOM 871 C ILE A 71 -3.306 -8.981 -1.401 1.00 0.81 C ATOM 872 O ILE A 71 -3.942 -8.707 -0.378 1.00 0.79 O ATOM 873 CB ILE A 71 -2.955 -6.768 -2.497 1.00 0.73 C ATOM 874 CG1 ILE A 71 -2.792 -6.090 -3.857 1.00 0.75 C ATOM 875 CG2 ILE A 71 -1.625 -6.823 -1.760 1.00 0.69 C ATOM 876 CD1 ILE A 71 -2.239 -4.679 -3.782 1.00 0.68 C ATOM 0 H ILE A 71 -5.537 -7.707 -2.453 1.00 0.85 H new ATOM 0 HA ILE A 71 -2.975 -8.699 -3.495 1.00 0.81 H new ATOM 0 HB ILE A 71 -3.654 -6.185 -1.897 1.00 0.73 H new ATOM 0 HG12 ILE A 71 -2.131 -6.696 -4.476 1.00 0.75 H new ATOM 0 HG13 ILE A 71 -3.760 -6.063 -4.356 1.00 0.75 H new ATOM 0 HG21 ILE A 71 -1.240 -5.812 -1.628 1.00 0.69 H new ATOM 0 HG22 ILE A 71 -1.769 -7.287 -0.784 1.00 0.69 H new ATOM 0 HG23 ILE A 71 -0.912 -7.410 -2.339 1.00 0.69 H new ATOM 0 HD11 ILE A 71 -2.153 -4.268 -4.788 1.00 0.68 H new ATOM 0 HD12 ILE A 71 -2.910 -4.056 -3.191 1.00 0.68 H new ATOM 0 HD13 ILE A 71 -1.255 -4.698 -3.313 1.00 0.68 H new ATOM 888 N ALA A 72 -2.400 -9.955 -1.469 1.00 0.85 N ATOM 889 CA ALA A 72 -2.069 -10.801 -0.329 1.00 0.88 C ATOM 890 C ALA A 72 -1.408 -9.965 0.750 1.00 0.82 C ATOM 891 O ALA A 72 -0.767 -8.956 0.462 1.00 0.77 O ATOM 892 CB ALA A 72 -1.135 -11.935 -0.759 1.00 0.95 C ATOM 0 H ALA A 72 -1.877 -10.178 -2.316 1.00 0.85 H new ATOM 0 HA ALA A 72 -2.986 -11.239 0.065 1.00 0.88 H new ATOM 0 HB1 ALA A 72 -0.897 -12.558 0.104 1.00 0.95 H new ATOM 0 HB2 ALA A 72 -1.626 -12.542 -1.520 1.00 0.95 H new ATOM 0 HB3 ALA A 72 -0.216 -11.514 -1.167 1.00 0.95 H new ATOM 898 N ASP A 73 -1.563 -10.397 1.994 1.00 0.85 N ATOM 899 CA ASP A 73 -0.990 -9.689 3.124 1.00 0.81 C ATOM 900 C ASP A 73 0.528 -9.883 3.196 1.00 0.84 C ATOM 901 O ASP A 73 1.240 -9.075 3.794 1.00 0.81 O ATOM 902 CB ASP A 73 -1.648 -10.182 4.409 1.00 0.86 C ATOM 903 CG ASP A 73 -1.565 -9.173 5.523 1.00 0.83 C ATOM 904 OD1 ASP A 73 -2.057 -8.040 5.329 1.00 0.76 O ATOM 905 OD2 ASP A 73 -1.013 -9.514 6.591 1.00 0.88 O ATOM 0 H ASP A 73 -2.083 -11.238 2.244 1.00 0.85 H new ATOM 0 HA ASP A 73 -1.177 -8.623 2.998 1.00 0.81 H new ATOM 0 HB2 ASP A 73 -2.694 -10.415 4.211 1.00 0.86 H new ATOM 0 HB3 ASP A 73 -1.170 -11.109 4.726 1.00 0.86 H new ATOM 910 N ASN A 74 1.013 -10.956 2.577 1.00 0.90 N ATOM 911 CA ASN A 74 2.441 -11.272 2.555 1.00 0.94 C ATOM 912 C ASN A 74 3.047 -10.935 1.203 1.00 0.92 C ATOM 913 O ASN A 74 4.245 -11.111 0.988 1.00 0.95 O ATOM 914 CB ASN A 74 2.658 -12.754 2.855 1.00 1.03 C ATOM 915 CG ASN A 74 2.355 -13.105 4.297 1.00 1.07 C ATOM 916 OD1 ASN A 74 2.276 -14.280 4.657 1.00 1.14 O ATOM 917 ND2 ASN A 74 2.192 -12.084 5.132 1.00 1.02 N ATOM 0 H ASN A 74 0.431 -11.629 2.078 1.00 0.90 H new ATOM 0 HA ASN A 74 2.932 -10.671 3.320 1.00 0.94 H new ATOM 0 HB2 ASN A 74 2.025 -13.351 2.199 1.00 1.03 H new ATOM 0 HB3 ASN A 74 3.691 -13.020 2.629 1.00 1.03 H new ATOM 0 HD21 ASN A 74 1.992 -12.258 6.117 1.00 1.02 H new ATOM 0 HD22 ASN A 74 2.267 -11.127 4.788 1.00 1.02 H new ATOM 924 N HIS A 75 2.205 -10.450 0.296 1.00 0.88 N ATOM 925 CA HIS A 75 2.628 -10.074 -1.048 1.00 0.87 C ATOM 926 C HIS A 75 3.807 -9.097 -1.023 1.00 0.84 C ATOM 927 O HIS A 75 4.162 -8.563 0.028 1.00 0.82 O ATOM 928 CB HIS A 75 1.456 -9.431 -1.799 1.00 0.83 C ATOM 929 CG HIS A 75 1.120 -10.106 -3.092 1.00 0.89 C ATOM 930 ND1 HIS A 75 2.050 -10.309 -4.090 1.00 0.94 N ATOM 931 CD2 HIS A 75 -0.042 -10.628 -3.549 1.00 0.93 C ATOM 932 CE1 HIS A 75 1.474 -10.931 -5.104 1.00 1.00 C ATOM 933 NE2 HIS A 75 0.205 -11.135 -4.800 1.00 0.99 N ATOM 0 H HIS A 75 1.211 -10.307 0.472 1.00 0.88 H new ATOM 0 HA HIS A 75 2.951 -10.982 -1.557 1.00 0.87 H new ATOM 0 HB2 HIS A 75 0.576 -9.441 -1.156 1.00 0.83 H new ATOM 0 HB3 HIS A 75 1.694 -8.386 -1.997 1.00 0.83 H new ATOM 0 HD2 HIS A 75 -0.987 -10.643 -3.027 1.00 0.93 H new ATOM 0 HE1 HIS A 75 1.958 -11.223 -6.024 1.00 1.00 H new ATOM 0 HE2 HIS A 75 -0.481 -11.595 -5.399 1.00 0.99 H new ATOM 941 N THR A 76 4.397 -8.871 -2.194 1.00 0.86 N ATOM 942 CA THR A 76 5.527 -7.962 -2.362 1.00 0.86 C ATOM 943 C THR A 76 5.844 -7.988 -3.844 1.00 0.90 C ATOM 944 O THR A 76 5.683 -9.026 -4.479 1.00 0.95 O ATOM 945 CB THR A 76 6.778 -8.436 -1.585 1.00 0.91 C ATOM 946 OG1 THR A 76 6.522 -8.381 -0.177 1.00 0.89 O ATOM 947 CG2 THR A 76 7.979 -7.555 -1.902 1.00 0.92 C ATOM 0 H THR A 76 4.101 -9.318 -3.061 1.00 0.86 H new ATOM 0 HA THR A 76 5.272 -6.972 -1.985 1.00 0.86 H new ATOM 0 HB THR A 76 6.998 -9.460 -1.887 1.00 0.91 H new ATOM 0 HG1 THR A 76 5.623 -8.023 -0.022 1.00 0.89 H new ATOM 0 HG21 THR A 76 8.846 -7.908 -1.344 1.00 0.92 H new ATOM 0 HG22 THR A 76 8.192 -7.600 -2.970 1.00 0.92 H new ATOM 0 HG23 THR A 76 7.760 -6.525 -1.619 1.00 0.92 H new ATOM 955 N PRO A 77 6.287 -6.853 -4.420 1.00 0.88 N ATOM 956 CA PRO A 77 6.621 -6.796 -5.848 1.00 0.94 C ATOM 957 C PRO A 77 7.469 -7.996 -6.257 1.00 1.02 C ATOM 958 O PRO A 77 7.666 -8.267 -7.444 1.00 1.08 O ATOM 959 CB PRO A 77 7.373 -5.477 -5.968 1.00 0.93 C ATOM 960 CG PRO A 77 6.648 -4.621 -4.994 1.00 0.84 C ATOM 961 CD PRO A 77 6.486 -5.534 -3.790 1.00 0.83 C ATOM 0 HA PRO A 77 5.754 -6.839 -6.508 1.00 0.94 H new ATOM 0 HB2 PRO A 77 8.427 -5.583 -5.713 1.00 0.93 H new ATOM 0 HB3 PRO A 77 7.329 -5.072 -6.979 1.00 0.93 H new ATOM 0 HG2 PRO A 77 7.214 -3.723 -4.746 1.00 0.84 H new ATOM 0 HG3 PRO A 77 5.685 -4.293 -5.384 1.00 0.84 H new ATOM 0 HD2 PRO A 77 7.366 -5.519 -3.147 1.00 0.83 H new ATOM 0 HD3 PRO A 77 5.635 -5.246 -3.173 1.00 0.83 H new ATOM 969 N LYS A 78 7.968 -8.702 -5.246 1.00 1.03 N ATOM 970 CA LYS A 78 8.771 -9.899 -5.437 1.00 1.11 C ATOM 971 C LYS A 78 7.879 -10.911 -6.150 1.00 1.14 C ATOM 972 O LYS A 78 8.359 -11.835 -6.808 1.00 1.21 O ATOM 973 CB LYS A 78 9.204 -10.446 -4.072 1.00 1.12 C ATOM 974 CG LYS A 78 9.993 -11.747 -4.112 1.00 1.20 C ATOM 975 CD LYS A 78 10.275 -12.255 -2.702 1.00 1.22 C ATOM 976 CE LYS A 78 10.964 -13.611 -2.720 1.00 1.31 C ATOM 977 NZ LYS A 78 11.156 -14.156 -1.344 1.00 1.33 N ATOM 0 H LYS A 78 7.824 -8.456 -4.267 1.00 1.03 H new ATOM 0 HA LYS A 78 9.669 -9.692 -6.020 1.00 1.11 H new ATOM 0 HB2 LYS A 78 9.808 -9.689 -3.571 1.00 1.12 H new ATOM 0 HB3 LYS A 78 8.314 -10.599 -3.462 1.00 1.12 H new ATOM 0 HG2 LYS A 78 9.434 -12.499 -4.669 1.00 1.20 H new ATOM 0 HG3 LYS A 78 10.933 -11.591 -4.642 1.00 1.20 H new ATOM 0 HD2 LYS A 78 10.901 -11.536 -2.174 1.00 1.22 H new ATOM 0 HD3 LYS A 78 9.339 -12.330 -2.148 1.00 1.22 H new ATOM 0 HE2 LYS A 78 10.371 -14.311 -3.308 1.00 1.31 H new ATOM 0 HE3 LYS A 78 11.932 -13.520 -3.213 1.00 1.31 H new ATOM 0 HZ1 LYS A 78 11.629 -15.081 -1.400 1.00 1.33 H new ATOM 0 HZ2 LYS A 78 11.743 -13.500 -0.790 1.00 1.33 H new ATOM 0 HZ3 LYS A 78 10.231 -14.267 -0.882 1.00 1.33 H new ATOM 991 N GLU A 79 6.571 -10.710 -6.018 1.00 1.09 N ATOM 992 CA GLU A 79 5.580 -11.585 -6.623 1.00 1.13 C ATOM 993 C GLU A 79 4.745 -10.860 -7.677 1.00 1.12 C ATOM 994 O GLU A 79 4.325 -11.464 -8.663 1.00 1.18 O ATOM 995 CB GLU A 79 4.649 -12.135 -5.542 1.00 1.10 C ATOM 996 CG GLU A 79 5.364 -12.746 -4.354 1.00 1.12 C ATOM 997 CD GLU A 79 6.237 -13.918 -4.743 1.00 1.20 C ATOM 998 OE1 GLU A 79 5.713 -14.876 -5.351 1.00 1.25 O ATOM 999 OE2 GLU A 79 7.449 -13.886 -4.438 1.00 1.23 O ATOM 0 H GLU A 79 6.172 -9.935 -5.488 1.00 1.09 H new ATOM 0 HA GLU A 79 6.117 -12.397 -7.114 1.00 1.13 H new ATOM 0 HB2 GLU A 79 4.006 -11.329 -5.189 1.00 1.10 H new ATOM 0 HB3 GLU A 79 4.000 -12.889 -5.987 1.00 1.10 H new ATOM 0 HG2 GLU A 79 5.977 -11.984 -3.872 1.00 1.12 H new ATOM 0 HG3 GLU A 79 4.628 -13.073 -3.620 1.00 1.12 H new ATOM 1006 N LEU A 80 4.508 -9.566 -7.465 1.00 1.06 N ATOM 1007 CA LEU A 80 3.701 -8.760 -8.381 1.00 1.05 C ATOM 1008 C LEU A 80 4.482 -8.097 -9.503 1.00 1.10 C ATOM 1009 O LEU A 80 3.890 -7.577 -10.451 1.00 1.12 O ATOM 1010 CB LEU A 80 2.944 -7.686 -7.604 1.00 0.97 C ATOM 1011 CG LEU A 80 1.829 -8.205 -6.703 1.00 0.94 C ATOM 1012 CD1 LEU A 80 1.220 -7.069 -5.900 1.00 0.85 C ATOM 1013 CD2 LEU A 80 0.780 -8.876 -7.567 1.00 1.00 C ATOM 0 H LEU A 80 4.866 -9.050 -6.661 1.00 1.06 H new ATOM 0 HA LEU A 80 3.019 -9.465 -8.856 1.00 1.05 H new ATOM 0 HB2 LEU A 80 3.656 -7.132 -6.992 1.00 0.97 H new ATOM 0 HB3 LEU A 80 2.516 -6.979 -8.315 1.00 0.97 H new ATOM 0 HG LEU A 80 2.234 -8.928 -5.995 1.00 0.94 H new ATOM 0 HD11 LEU A 80 0.426 -7.459 -5.263 1.00 0.85 H new ATOM 0 HD12 LEU A 80 1.989 -6.608 -5.280 1.00 0.85 H new ATOM 0 HD13 LEU A 80 0.807 -6.324 -6.580 1.00 0.85 H new ATOM 0 HD21 LEU A 80 -0.025 -9.253 -6.936 1.00 1.00 H new ATOM 0 HD22 LEU A 80 0.377 -8.154 -8.277 1.00 1.00 H new ATOM 0 HD23 LEU A 80 1.233 -9.705 -8.111 1.00 1.00 H new ATOM 1025 N GLY A 81 5.805 -8.109 -9.394 1.00 1.11 N ATOM 1026 CA GLY A 81 6.630 -7.496 -10.418 1.00 1.16 C ATOM 1027 C GLY A 81 6.183 -6.078 -10.720 1.00 1.13 C ATOM 1028 O GLY A 81 6.331 -5.587 -11.838 1.00 1.18 O ATOM 0 H GLY A 81 6.319 -8.529 -8.620 1.00 1.11 H new ATOM 0 HA2 GLY A 81 7.670 -7.489 -10.092 1.00 1.16 H new ATOM 0 HA3 GLY A 81 6.585 -8.094 -11.328 1.00 1.16 H new ATOM 1032 N MET A 82 5.625 -5.420 -9.712 1.00 1.05 N ATOM 1033 CA MET A 82 5.158 -4.057 -9.876 1.00 1.02 C ATOM 1034 C MET A 82 6.325 -3.136 -10.207 1.00 1.05 C ATOM 1035 O MET A 82 7.252 -2.995 -9.411 1.00 1.02 O ATOM 1036 CB MET A 82 4.479 -3.574 -8.592 1.00 0.93 C ATOM 1037 CG MET A 82 3.320 -4.443 -8.131 1.00 0.90 C ATOM 1038 SD MET A 82 2.399 -3.721 -6.749 1.00 0.80 S ATOM 1039 CE MET A 82 3.268 -4.411 -5.347 1.00 0.76 C ATOM 0 H MET A 82 5.487 -5.808 -8.779 1.00 1.05 H new ATOM 0 HA MET A 82 4.439 -4.035 -10.695 1.00 1.02 H new ATOM 0 HB2 MET A 82 5.223 -3.529 -7.797 1.00 0.93 H new ATOM 0 HB3 MET A 82 4.116 -2.558 -8.747 1.00 0.93 H new ATOM 0 HG2 MET A 82 2.640 -4.606 -8.967 1.00 0.90 H new ATOM 0 HG3 MET A 82 3.701 -5.420 -7.835 1.00 0.90 H new ATOM 0 HE1 MET A 82 2.548 -4.721 -4.590 1.00 0.76 H new ATOM 0 HE2 MET A 82 3.851 -5.274 -5.669 1.00 0.76 H new ATOM 0 HE3 MET A 82 3.935 -3.659 -4.926 1.00 0.76 H new ATOM 1049 N GLU A 83 6.285 -2.518 -11.385 1.00 1.11 N ATOM 1050 CA GLU A 83 7.338 -1.592 -11.793 1.00 1.14 C ATOM 1051 C GLU A 83 7.162 -0.308 -10.987 1.00 1.08 C ATOM 1052 O GLU A 83 6.642 -0.337 -9.872 1.00 1.01 O ATOM 1053 CB GLU A 83 7.231 -1.296 -13.287 1.00 1.23 C ATOM 1054 CG GLU A 83 8.405 -1.853 -14.150 1.00 1.31 C ATOM 1055 CD GLU A 83 8.250 -1.603 -15.655 1.00 1.40 C ATOM 1056 OE1 GLU A 83 7.670 -2.472 -16.353 1.00 1.44 O ATOM 1057 OE2 GLU A 83 8.735 -0.554 -16.145 1.00 1.43 O ATOM 0 H GLU A 83 5.539 -2.641 -12.070 1.00 1.11 H new ATOM 0 HA GLU A 83 8.320 -2.027 -11.608 1.00 1.14 H new ATOM 0 HB2 GLU A 83 6.295 -1.713 -13.660 1.00 1.23 H new ATOM 0 HB3 GLU A 83 7.177 -0.216 -13.426 1.00 1.23 H new ATOM 0 HG2 GLU A 83 9.337 -1.400 -13.812 1.00 1.31 H new ATOM 0 HG3 GLU A 83 8.491 -2.926 -13.978 1.00 1.31 H new ATOM 1064 N GLU A 84 7.602 0.817 -11.537 1.00 1.12 N ATOM 1065 CA GLU A 84 7.445 2.085 -10.837 1.00 1.08 C ATOM 1066 C GLU A 84 6.176 2.717 -11.386 1.00 1.09 C ATOM 1067 O GLU A 84 5.636 2.253 -12.393 1.00 1.14 O ATOM 1068 CB GLU A 84 8.631 3.020 -11.103 1.00 1.14 C ATOM 1069 CG GLU A 84 10.013 2.394 -10.943 1.00 1.17 C ATOM 1070 CD GLU A 84 10.502 1.709 -12.214 1.00 1.25 C ATOM 1071 OE1 GLU A 84 10.615 2.394 -13.254 1.00 1.31 O ATOM 1072 OE2 GLU A 84 10.776 0.490 -12.171 1.00 1.25 O ATOM 0 H GLU A 84 8.061 0.878 -12.446 1.00 1.12 H new ATOM 0 HA GLU A 84 7.396 1.921 -9.761 1.00 1.08 H new ATOM 0 HB2 GLU A 84 8.543 3.409 -12.117 1.00 1.14 H new ATOM 0 HB3 GLU A 84 8.557 3.872 -10.427 1.00 1.14 H new ATOM 0 HG2 GLU A 84 10.726 3.167 -10.655 1.00 1.17 H new ATOM 0 HG3 GLU A 84 9.986 1.667 -10.131 1.00 1.17 H new ATOM 1079 N GLU A 85 5.694 3.763 -10.725 1.00 1.05 N ATOM 1080 CA GLU A 85 4.491 4.469 -11.167 1.00 1.07 C ATOM 1081 C GLU A 85 3.220 3.627 -11.048 1.00 1.04 C ATOM 1082 O GLU A 85 2.128 4.094 -11.371 1.00 1.06 O ATOM 1083 CB GLU A 85 4.667 4.931 -12.620 1.00 1.17 C ATOM 1084 CG GLU A 85 3.542 5.804 -13.152 1.00 1.21 C ATOM 1085 CD GLU A 85 3.456 7.134 -12.438 1.00 1.19 C ATOM 1086 OE1 GLU A 85 4.422 7.920 -12.534 1.00 1.22 O ATOM 1087 OE2 GLU A 85 2.427 7.391 -11.778 1.00 1.14 O ATOM 0 H GLU A 85 6.117 4.144 -9.879 1.00 1.05 H new ATOM 0 HA GLU A 85 4.367 5.325 -10.504 1.00 1.07 H new ATOM 0 HB2 GLU A 85 5.604 5.482 -12.700 1.00 1.17 H new ATOM 0 HB3 GLU A 85 4.758 4.052 -13.258 1.00 1.17 H new ATOM 0 HG2 GLU A 85 3.693 5.976 -14.218 1.00 1.21 H new ATOM 0 HG3 GLU A 85 2.595 5.276 -13.045 1.00 1.21 H new ATOM 1094 N ASP A 86 3.360 2.389 -10.586 1.00 1.00 N ATOM 1095 CA ASP A 86 2.211 1.505 -10.431 1.00 0.97 C ATOM 1096 C ASP A 86 1.077 2.178 -9.682 1.00 0.92 C ATOM 1097 O ASP A 86 1.218 3.296 -9.185 1.00 0.90 O ATOM 1098 CB ASP A 86 2.608 0.230 -9.688 1.00 0.93 C ATOM 1099 CG ASP A 86 2.854 -0.929 -10.621 1.00 1.00 C ATOM 1100 OD1 ASP A 86 1.926 -1.286 -11.376 1.00 1.05 O ATOM 1101 OD2 ASP A 86 3.972 -1.486 -10.602 1.00 1.01 O ATOM 0 H ASP A 86 4.252 1.977 -10.314 1.00 1.00 H new ATOM 0 HA ASP A 86 1.866 1.257 -11.435 1.00 0.97 H new ATOM 0 HB2 ASP A 86 3.508 0.419 -9.104 1.00 0.93 H new ATOM 0 HB3 ASP A 86 1.820 -0.036 -8.983 1.00 0.93 H new ATOM 1106 N VAL A 87 -0.052 1.483 -9.599 1.00 0.92 N ATOM 1107 CA VAL A 87 -1.219 2.007 -8.908 1.00 0.88 C ATOM 1108 C VAL A 87 -1.893 0.922 -8.088 1.00 0.83 C ATOM 1109 O VAL A 87 -1.878 -0.249 -8.458 1.00 0.86 O ATOM 1110 CB VAL A 87 -2.252 2.576 -9.908 1.00 0.97 C ATOM 1111 CG1 VAL A 87 -3.528 2.965 -9.179 1.00 0.94 C ATOM 1112 CG2 VAL A 87 -1.669 3.778 -10.629 1.00 1.02 C ATOM 0 H VAL A 87 -0.182 0.555 -10.003 1.00 0.92 H new ATOM 0 HA VAL A 87 -0.870 2.804 -8.252 1.00 0.88 H new ATOM 0 HB VAL A 87 -2.492 1.808 -10.644 1.00 0.97 H new ATOM 0 HG11 VAL A 87 -4.248 3.364 -9.893 1.00 0.94 H new ATOM 0 HG12 VAL A 87 -3.950 2.087 -8.691 1.00 0.94 H new ATOM 0 HG13 VAL A 87 -3.302 3.723 -8.429 1.00 0.94 H new ATOM 0 HG21 VAL A 87 -2.403 4.172 -11.331 1.00 1.02 H new ATOM 0 HG22 VAL A 87 -1.412 4.549 -9.902 1.00 1.02 H new ATOM 0 HG23 VAL A 87 -0.773 3.477 -11.172 1.00 1.02 H new ATOM 1122 N ILE A 88 -2.464 1.320 -6.957 1.00 0.76 N ATOM 1123 CA ILE A 88 -3.183 0.399 -6.095 1.00 0.72 C ATOM 1124 C ILE A 88 -4.518 1.043 -5.766 1.00 0.73 C ATOM 1125 O ILE A 88 -4.592 2.245 -5.507 1.00 0.72 O ATOM 1126 CB ILE A 88 -2.442 0.108 -4.768 1.00 0.62 C ATOM 1127 CG1 ILE A 88 -1.151 -0.666 -5.036 1.00 0.63 C ATOM 1128 CG2 ILE A 88 -3.328 -0.729 -3.855 1.00 0.60 C ATOM 1129 CD1 ILE A 88 -0.427 -1.113 -3.772 1.00 0.56 C ATOM 0 H ILE A 88 -2.441 2.281 -6.617 1.00 0.76 H new ATOM 0 HA ILE A 88 -3.286 -0.551 -6.619 1.00 0.72 H new ATOM 0 HB ILE A 88 -2.205 1.060 -4.293 1.00 0.62 H new ATOM 0 HG12 ILE A 88 -1.383 -1.543 -5.640 1.00 0.63 H new ATOM 0 HG13 ILE A 88 -0.480 -0.042 -5.626 1.00 0.63 H new ATOM 0 HG21 ILE A 88 -2.801 -0.931 -2.922 1.00 0.60 H new ATOM 0 HG22 ILE A 88 -4.248 -0.185 -3.642 1.00 0.60 H new ATOM 0 HG23 ILE A 88 -3.570 -1.671 -4.347 1.00 0.60 H new ATOM 0 HD11 ILE A 88 0.479 -1.655 -4.044 1.00 0.56 H new ATOM 0 HD12 ILE A 88 -0.162 -0.239 -3.176 1.00 0.56 H new ATOM 0 HD13 ILE A 88 -1.079 -1.765 -3.190 1.00 0.56 H new ATOM 1141 N GLU A 89 -5.573 0.236 -5.797 1.00 0.77 N ATOM 1142 CA GLU A 89 -6.912 0.714 -5.494 1.00 0.80 C ATOM 1143 C GLU A 89 -7.305 0.220 -4.112 1.00 0.74 C ATOM 1144 O GLU A 89 -6.971 -0.901 -3.731 1.00 0.72 O ATOM 1145 CB GLU A 89 -7.918 0.181 -6.519 1.00 0.90 C ATOM 1146 CG GLU A 89 -8.600 1.252 -7.357 1.00 0.98 C ATOM 1147 CD GLU A 89 -7.736 1.741 -8.504 1.00 1.02 C ATOM 1148 OE1 GLU A 89 -7.412 0.917 -9.389 1.00 1.06 O ATOM 1149 OE2 GLU A 89 -7.381 2.943 -8.521 1.00 1.01 O ATOM 0 H GLU A 89 -5.523 -0.756 -6.030 1.00 0.77 H new ATOM 0 HA GLU A 89 -6.918 1.803 -5.529 1.00 0.80 H new ATOM 0 HB2 GLU A 89 -7.404 -0.511 -7.186 1.00 0.90 H new ATOM 0 HB3 GLU A 89 -8.682 -0.392 -5.994 1.00 0.90 H new ATOM 0 HG2 GLU A 89 -9.534 0.855 -7.755 1.00 0.98 H new ATOM 0 HG3 GLU A 89 -8.859 2.096 -6.718 1.00 0.98 H new ATOM 1156 N VAL A 90 -7.999 1.061 -3.358 1.00 0.73 N ATOM 1157 CA VAL A 90 -8.453 0.677 -2.029 1.00 0.69 C ATOM 1158 C VAL A 90 -9.964 0.814 -2.041 1.00 0.77 C ATOM 1159 O VAL A 90 -10.499 1.809 -2.531 1.00 0.82 O ATOM 1160 CB VAL A 90 -7.890 1.596 -0.918 1.00 0.61 C ATOM 1161 CG1 VAL A 90 -8.205 1.010 0.454 1.00 0.59 C ATOM 1162 CG2 VAL A 90 -6.398 1.765 -1.085 1.00 0.54 C ATOM 0 H VAL A 90 -8.258 2.006 -3.641 1.00 0.73 H new ATOM 0 HA VAL A 90 -8.111 -0.335 -1.812 1.00 0.69 H new ATOM 0 HB VAL A 90 -8.362 2.575 -0.999 1.00 0.61 H new ATOM 0 HG11 VAL A 90 -7.805 1.663 1.229 1.00 0.59 H new ATOM 0 HG12 VAL A 90 -9.285 0.924 0.574 1.00 0.59 H new ATOM 0 HG13 VAL A 90 -7.751 0.023 0.541 1.00 0.59 H new ATOM 0 HG21 VAL A 90 -6.015 2.414 -0.297 1.00 0.54 H new ATOM 0 HG22 VAL A 90 -5.912 0.791 -1.022 1.00 0.54 H new ATOM 0 HG23 VAL A 90 -6.189 2.212 -2.057 1.00 0.54 H new ATOM 1172 N TYR A 91 -10.653 -0.191 -1.521 1.00 0.80 N ATOM 1173 CA TYR A 91 -12.100 -0.142 -1.479 1.00 0.88 C ATOM 1174 C TYR A 91 -12.575 -0.372 -0.061 1.00 0.87 C ATOM 1175 O TYR A 91 -12.047 -1.227 0.645 1.00 0.83 O ATOM 1176 CB TYR A 91 -12.706 -1.205 -2.392 1.00 0.96 C ATOM 1177 CG TYR A 91 -12.409 -1.007 -3.859 1.00 1.00 C ATOM 1178 CD1 TYR A 91 -11.160 -1.327 -4.388 1.00 0.96 C ATOM 1179 CD2 TYR A 91 -13.383 -0.502 -4.721 1.00 1.08 C ATOM 1180 CE1 TYR A 91 -10.885 -1.150 -5.746 1.00 1.01 C ATOM 1181 CE2 TYR A 91 -13.118 -0.322 -6.080 1.00 1.13 C ATOM 1182 CZ TYR A 91 -11.868 -0.648 -6.587 1.00 1.10 C ATOM 1183 OH TYR A 91 -11.601 -0.470 -7.928 1.00 1.15 O ATOM 0 H TYR A 91 -10.238 -1.036 -1.129 1.00 0.80 H new ATOM 0 HA TYR A 91 -12.421 0.841 -1.825 1.00 0.88 H new ATOM 0 HB2 TYR A 91 -12.335 -2.183 -2.087 1.00 0.96 H new ATOM 0 HB3 TYR A 91 -13.787 -1.216 -2.250 1.00 0.96 H new ATOM 0 HD1 TYR A 91 -10.392 -1.718 -3.737 1.00 0.96 H new ATOM 0 HD2 TYR A 91 -14.357 -0.246 -4.331 1.00 1.08 H new ATOM 0 HE1 TYR A 91 -9.912 -1.403 -6.140 1.00 1.01 H new ATOM 0 HE2 TYR A 91 -13.883 0.069 -6.734 1.00 1.13 H new ATOM 0 HH TYR A 91 -12.396 -0.112 -8.375 1.00 1.15 H new ATOM 1193 N GLN A 92 -13.562 0.414 0.356 1.00 0.91 N ATOM 1194 CA GLN A 92 -14.138 0.281 1.685 1.00 0.92 C ATOM 1195 C GLN A 92 -14.665 -1.149 1.743 1.00 0.97 C ATOM 1196 O GLN A 92 -15.290 -1.622 0.788 1.00 1.03 O ATOM 1197 CB GLN A 92 -15.271 1.301 1.854 1.00 0.98 C ATOM 1198 CG GLN A 92 -16.178 1.106 3.065 1.00 1.02 C ATOM 1199 CD GLN A 92 -15.459 1.224 4.395 1.00 0.97 C ATOM 1200 OE1 GLN A 92 -14.468 1.947 4.521 1.00 0.91 O ATOM 1201 NE2 GLN A 92 -15.974 0.529 5.407 1.00 1.01 N ATOM 0 H GLN A 92 -13.980 1.152 -0.211 1.00 0.91 H new ATOM 0 HA GLN A 92 -13.420 0.470 2.483 1.00 0.92 H new ATOM 0 HB2 GLN A 92 -14.830 2.296 1.913 1.00 0.98 H new ATOM 0 HB3 GLN A 92 -15.889 1.279 0.956 1.00 0.98 H new ATOM 0 HG2 GLN A 92 -16.979 1.844 3.029 1.00 1.02 H new ATOM 0 HG3 GLN A 92 -16.646 0.124 3.002 1.00 1.02 H new ATOM 0 HE21 GLN A 92 -16.795 -0.057 5.258 1.00 1.01 H new ATOM 0 HE22 GLN A 92 -15.547 0.582 6.332 1.00 1.01 H new ATOM 1210 N GLU A 93 -14.393 -1.850 2.838 1.00 0.95 N ATOM 1211 CA GLU A 93 -14.853 -3.225 2.950 1.00 1.00 C ATOM 1212 C GLU A 93 -16.322 -3.256 3.336 1.00 1.09 C ATOM 1213 O GLU A 93 -16.794 -2.442 4.134 1.00 1.10 O ATOM 1214 CB GLU A 93 -14.018 -4.007 3.968 1.00 0.97 C ATOM 1215 CG GLU A 93 -14.148 -5.520 3.803 1.00 1.02 C ATOM 1216 CD GLU A 93 -13.726 -5.998 2.415 1.00 1.02 C ATOM 1217 OE1 GLU A 93 -12.504 -6.146 2.176 1.00 0.96 O ATOM 1218 OE2 GLU A 93 -14.620 -6.212 1.562 1.00 1.08 O ATOM 0 H GLU A 93 -13.870 -1.499 3.640 1.00 0.95 H new ATOM 0 HA GLU A 93 -14.731 -3.703 1.978 1.00 1.00 H new ATOM 0 HB2 GLU A 93 -12.970 -3.724 3.866 1.00 0.97 H new ATOM 0 HB3 GLU A 93 -14.327 -3.728 4.975 1.00 0.97 H new ATOM 0 HG2 GLU A 93 -13.537 -6.018 4.556 1.00 1.02 H new ATOM 0 HG3 GLU A 93 -15.181 -5.814 3.986 1.00 1.02 H new ATOM 1225 N GLN A 94 -17.035 -4.219 2.758 1.00 1.16 N ATOM 1226 CA GLN A 94 -18.463 -4.372 2.981 1.00 1.25 C ATOM 1227 C GLN A 94 -18.851 -5.830 2.793 1.00 1.31 C ATOM 1228 O GLN A 94 -18.035 -6.642 2.356 1.00 1.28 O ATOM 1229 CB GLN A 94 -19.202 -3.534 1.954 1.00 1.29 C ATOM 1230 CG GLN A 94 -18.884 -3.985 0.540 1.00 1.30 C ATOM 1231 CD GLN A 94 -19.378 -3.025 -0.505 1.00 1.33 C ATOM 1232 OE1 GLN A 94 -18.884 -1.899 -0.620 1.00 1.29 O ATOM 1233 NE2 GLN A 94 -20.363 -3.460 -1.281 1.00 1.42 N ATOM 0 H GLN A 94 -16.637 -4.912 2.124 1.00 1.16 H new ATOM 0 HA GLN A 94 -18.718 -4.053 3.992 1.00 1.25 H new ATOM 0 HB2 GLN A 94 -20.276 -3.606 2.128 1.00 1.29 H new ATOM 0 HB3 GLN A 94 -18.929 -2.485 2.073 1.00 1.29 H new ATOM 0 HG2 GLN A 94 -17.806 -4.104 0.436 1.00 1.30 H new ATOM 0 HG3 GLN A 94 -19.331 -4.964 0.367 1.00 1.30 H new ATOM 0 HE21 GLN A 94 -20.740 -4.399 -1.149 1.00 1.42 H new ATOM 0 HE22 GLN A 94 -20.743 -2.856 -2.009 1.00 1.42 H new ATOM 1242 N THR A 95 -20.107 -6.141 3.111 1.00 1.39 N ATOM 1243 CA THR A 95 -20.658 -7.488 2.976 1.00 1.45 C ATOM 1244 C THR A 95 -22.130 -7.360 2.593 1.00 1.54 C ATOM 1245 O THR A 95 -22.710 -6.279 2.697 1.00 1.55 O ATOM 1246 CB THR A 95 -20.577 -8.273 4.300 1.00 1.47 C ATOM 1247 OG1 THR A 95 -21.376 -7.619 5.294 1.00 1.49 O ATOM 1248 CG2 THR A 95 -19.137 -8.354 4.789 1.00 1.39 C ATOM 0 H THR A 95 -20.775 -5.460 3.472 1.00 1.39 H new ATOM 0 HA THR A 95 -20.082 -8.023 2.221 1.00 1.45 H new ATOM 0 HB THR A 95 -20.948 -9.283 4.128 1.00 1.47 H new ATOM 0 HG1 THR A 95 -21.326 -8.119 6.135 1.00 1.49 H new ATOM 0 HG21 THR A 95 -19.101 -8.912 5.725 1.00 1.39 H new ATOM 0 HG22 THR A 95 -18.527 -8.860 4.041 1.00 1.39 H new ATOM 0 HG23 THR A 95 -18.751 -7.348 4.952 1.00 1.39 H new ATOM 1256 N GLY A 96 -22.733 -8.462 2.155 1.00 1.61 N ATOM 1257 CA GLY A 96 -24.137 -8.425 1.779 1.00 1.70 C ATOM 1258 C GLY A 96 -25.032 -8.158 2.975 1.00 1.74 C ATOM 1259 O GLY A 96 -24.555 -7.794 4.050 1.00 1.69 O ATOM 0 H GLY A 96 -22.281 -9.371 2.054 1.00 1.61 H new ATOM 0 HA2 GLY A 96 -24.292 -7.650 1.028 1.00 1.70 H new ATOM 0 HA3 GLY A 96 -24.416 -9.374 1.320 1.00 1.70 H new ATOM 1263 N GLY A 97 -26.334 -8.338 2.790 1.00 1.82 N ATOM 1264 CA GLY A 97 -27.309 -8.123 3.861 1.00 1.87 C ATOM 1265 C GLY A 97 -28.552 -8.968 3.597 1.00 1.97 C ATOM 1266 O GLY A 97 -28.662 -9.605 2.546 1.00 2.00 O ATOM 0 H GLY A 97 -26.744 -8.634 1.904 1.00 1.82 H new ATOM 0 HA2 GLY A 97 -26.872 -8.390 4.823 1.00 1.87 H new ATOM 0 HA3 GLY A 97 -27.578 -7.068 3.915 1.00 1.87 H new