USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 468 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 94 TYR OH : rot 180:sc= 0.0492 USER MOD Set 1.2: A 110 LYS NZ :NH3+ -128:sc= 0.0377 (180deg=-0.138) USER MOD Single : A 61 HIS : no HD1:sc= -3.51! C(o=-3.5!,f=-4.8!) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -5.25! C(o=-5.2!,f=-2.2!) USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 87 GLN : amide:sc= -0.0814 K(o=-0.081,f=-1) USER MOD Single : A 89 THR OG1 : rot 180:sc= -0.0118 USER MOD Single : A 90 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 TYR OH : rot 180:sc= 0 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 HIS : no HE2:sc= -4.64! C(o=-4.6!,f=-4.8!) USER MOD Single : A 102 LYS NZ :NH3+ -118:sc= -0.571 (180deg=-2.32!) USER MOD Single : A 103 MET CE :methyl -159:sc= -0.756 (180deg=-1.6) USER MOD Single : A 105 GLN : amide:sc= -0.385 K(o=-0.38,f=-5.2!) USER MOD Single : A 111 SER OG : rot 180:sc=-0.000324 USER MOD Single : A 114 HIS : no HD1:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 116 LYS NZ :NH3+ -132:sc= -1.6 (180deg=-4.08!) USER MOD ----------------------------------------------------------------- ATOM 781 N ARG A 60 2.954 -9.463 -11.591 1.00 0.00 N ATOM 782 CA ARG A 60 3.954 -8.475 -11.204 1.00 0.00 C ATOM 783 C ARG A 60 4.308 -8.610 -9.726 1.00 0.00 C ATOM 784 O ARG A 60 3.488 -9.045 -8.918 1.00 0.00 O ATOM 785 CB ARG A 60 3.443 -7.062 -11.490 1.00 0.00 C ATOM 786 CG ARG A 60 4.546 -6.071 -11.823 1.00 0.00 C ATOM 787 CD ARG A 60 4.021 -4.911 -12.654 1.00 0.00 C ATOM 788 NE ARG A 60 3.924 -5.252 -14.071 1.00 0.00 N ATOM 789 CZ ARG A 60 3.770 -4.352 -15.035 1.00 0.00 C ATOM 790 NH1 ARG A 60 3.696 -3.062 -14.737 1.00 0.00 N ATOM 791 NH2 ARG A 60 3.690 -4.741 -16.301 1.00 0.00 N ATOM 0 HA ARG A 60 4.853 -8.655 -11.793 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.738 -7.101 -12.321 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.892 -6.701 -10.621 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.985 -5.690 -10.901 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.341 -6.580 -12.368 1.00 0.00 H new ATOM 0 HD2 ARG A 60 3.039 -4.616 -12.284 1.00 0.00 H new ATOM 0 HD3 ARG A 60 4.679 -4.051 -12.532 1.00 0.00 H new ATOM 0 HE ARG A 60 3.978 -6.236 -14.335 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.757 -2.759 -13.765 1.00 0.00 H new ATOM 0 HH12 ARG A 60 3.578 -2.373 -15.480 1.00 0.00 H new ATOM 0 HH21 ARG A 60 3.747 -5.732 -16.534 1.00 0.00 H new ATOM 0 HH22 ARG A 60 3.572 -4.049 -17.041 1.00 0.00 H new ATOM 805 N HIS A 61 5.536 -8.235 -9.381 1.00 0.00 N ATOM 806 CA HIS A 61 5.999 -8.314 -8.000 1.00 0.00 C ATOM 807 C HIS A 61 6.006 -6.934 -7.349 1.00 0.00 C ATOM 808 O HIS A 61 6.670 -6.015 -7.827 1.00 0.00 O ATOM 809 CB HIS A 61 7.399 -8.924 -7.944 1.00 0.00 C ATOM 810 CG HIS A 61 7.662 -9.706 -6.693 1.00 0.00 C ATOM 811 ND1 HIS A 61 8.633 -9.357 -5.778 1.00 0.00 N ATOM 812 CD2 HIS A 61 7.074 -10.824 -6.208 1.00 0.00 C ATOM 813 CE1 HIS A 61 8.631 -10.228 -4.784 1.00 0.00 C ATOM 814 NE2 HIS A 61 7.694 -11.127 -5.021 1.00 0.00 N ATOM 0 H HIS A 61 6.228 -7.874 -10.038 1.00 0.00 H new ATOM 0 HA HIS A 61 5.310 -8.953 -7.448 1.00 0.00 H new ATOM 0 HB2 HIS A 61 7.537 -9.576 -8.806 1.00 0.00 H new ATOM 0 HB3 HIS A 61 8.137 -8.127 -8.026 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.267 -11.375 -6.669 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.285 -10.208 -3.924 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.467 -11.919 -4.419 1.00 0.00 H new ATOM 823 N GLY A 62 5.262 -6.796 -6.256 1.00 0.00 N ATOM 824 CA GLY A 62 5.196 -5.525 -5.559 1.00 0.00 C ATOM 825 C GLY A 62 5.491 -5.660 -4.078 1.00 0.00 C ATOM 826 O GLY A 62 5.502 -6.766 -3.538 1.00 0.00 O ATOM 0 H GLY A 62 4.704 -7.542 -5.841 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.908 -4.831 -6.006 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.204 -5.093 -5.691 1.00 0.00 H new ATOM 830 N VAL A 63 5.732 -4.531 -3.419 1.00 0.00 N ATOM 831 CA VAL A 63 6.029 -4.528 -1.991 1.00 0.00 C ATOM 832 C VAL A 63 5.391 -3.328 -1.300 1.00 0.00 C ATOM 833 O VAL A 63 5.493 -2.198 -1.776 1.00 0.00 O ATOM 834 CB VAL A 63 7.547 -4.507 -1.734 1.00 0.00 C ATOM 835 CG1 VAL A 63 7.842 -4.053 -0.313 1.00 0.00 C ATOM 836 CG2 VAL A 63 8.151 -5.877 -2.001 1.00 0.00 C ATOM 0 H VAL A 63 5.727 -3.607 -3.851 1.00 0.00 H new ATOM 0 HA VAL A 63 5.611 -5.446 -1.578 1.00 0.00 H new ATOM 0 HB VAL A 63 8.004 -3.794 -2.420 1.00 0.00 H new ATOM 0 HG11 VAL A 63 8.920 -4.045 -0.150 1.00 0.00 H new ATOM 0 HG12 VAL A 63 7.444 -3.050 -0.162 1.00 0.00 H new ATOM 0 HG13 VAL A 63 7.374 -4.739 0.393 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.224 -5.844 -1.814 1.00 0.00 H new ATOM 0 HG22 VAL A 63 7.690 -6.612 -1.341 1.00 0.00 H new ATOM 0 HG23 VAL A 63 7.972 -6.158 -3.039 1.00 0.00 H new ATOM 846 N ALA A 64 4.733 -3.582 -0.174 1.00 0.00 N ATOM 847 CA ALA A 64 4.080 -2.523 0.586 1.00 0.00 C ATOM 848 C ALA A 64 5.106 -1.594 1.225 1.00 0.00 C ATOM 849 O ALA A 64 6.026 -2.046 1.908 1.00 0.00 O ATOM 850 CB ALA A 64 3.170 -3.119 1.649 1.00 0.00 C ATOM 0 H ALA A 64 4.638 -4.513 0.233 1.00 0.00 H new ATOM 0 HA ALA A 64 3.476 -1.934 -0.104 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.689 -2.316 2.208 1.00 0.00 H new ATOM 0 HB2 ALA A 64 2.408 -3.735 1.172 1.00 0.00 H new ATOM 0 HB3 ALA A 64 3.759 -3.733 2.330 1.00 0.00 H new ATOM 856 N ILE A 65 4.943 -0.295 0.999 1.00 0.00 N ATOM 857 CA ILE A 65 5.856 0.697 1.554 1.00 0.00 C ATOM 858 C ILE A 65 5.202 1.467 2.697 1.00 0.00 C ATOM 859 O ILE A 65 5.876 2.167 3.453 1.00 0.00 O ATOM 860 CB ILE A 65 6.323 1.696 0.479 1.00 0.00 C ATOM 861 CG1 ILE A 65 5.138 2.153 -0.374 1.00 0.00 C ATOM 862 CG2 ILE A 65 7.401 1.070 -0.393 1.00 0.00 C ATOM 863 CD1 ILE A 65 5.427 3.387 -1.199 1.00 0.00 C ATOM 0 H ILE A 65 4.188 0.095 0.436 1.00 0.00 H new ATOM 0 HA ILE A 65 6.721 0.153 1.933 1.00 0.00 H new ATOM 0 HB ILE A 65 6.746 2.569 0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 65 4.846 1.341 -1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 65 4.287 2.353 0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 65 7.721 1.788 -1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 65 8.253 0.791 0.226 1.00 0.00 H new ATOM 0 HG23 ILE A 65 7.002 0.182 -0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 65 4.543 3.653 -1.778 1.00 0.00 H new ATOM 0 HD12 ILE A 65 5.690 4.213 -0.538 1.00 0.00 H new ATOM 0 HD13 ILE A 65 6.257 3.186 -1.876 1.00 0.00 H new ATOM 875 N TYR A 66 3.886 1.330 2.819 1.00 0.00 N ATOM 876 CA TYR A 66 3.141 2.012 3.870 1.00 0.00 C ATOM 877 C TYR A 66 2.124 1.075 4.513 1.00 0.00 C ATOM 878 O TYR A 66 1.504 0.255 3.837 1.00 0.00 O ATOM 879 CB TYR A 66 2.430 3.242 3.303 1.00 0.00 C ATOM 880 CG TYR A 66 3.375 4.310 2.800 1.00 0.00 C ATOM 881 CD1 TYR A 66 4.288 4.917 3.654 1.00 0.00 C ATOM 882 CD2 TYR A 66 3.356 4.711 1.469 1.00 0.00 C ATOM 883 CE1 TYR A 66 5.152 5.893 3.198 1.00 0.00 C ATOM 884 CE2 TYR A 66 4.218 5.685 1.005 1.00 0.00 C ATOM 885 CZ TYR A 66 5.114 6.273 1.873 1.00 0.00 C ATOM 886 OH TYR A 66 5.975 7.244 1.415 1.00 0.00 O ATOM 0 H TYR A 66 3.314 0.753 2.203 1.00 0.00 H new ATOM 0 HA TYR A 66 3.850 2.330 4.635 1.00 0.00 H new ATOM 0 HB2 TYR A 66 1.779 2.931 2.486 1.00 0.00 H new ATOM 0 HB3 TYR A 66 1.790 3.669 4.075 1.00 0.00 H new ATOM 0 HD1 TYR A 66 4.322 4.620 4.692 1.00 0.00 H new ATOM 0 HD2 TYR A 66 2.655 4.253 0.786 1.00 0.00 H new ATOM 0 HE1 TYR A 66 5.854 6.356 3.876 1.00 0.00 H new ATOM 0 HE2 TYR A 66 4.191 5.985 -0.032 1.00 0.00 H new ATOM 0 HH TYR A 66 5.820 7.394 0.459 1.00 0.00 H new ATOM 896 N ASN A 67 1.958 1.203 5.825 1.00 0.00 N ATOM 897 CA ASN A 67 1.016 0.368 6.562 1.00 0.00 C ATOM 898 C ASN A 67 -0.424 0.741 6.222 1.00 0.00 C ATOM 899 O ASN A 67 -0.956 1.730 6.726 1.00 0.00 O ATOM 900 CB ASN A 67 1.249 0.507 8.068 1.00 0.00 C ATOM 901 CG ASN A 67 2.532 -0.163 8.519 1.00 0.00 C ATOM 902 OD1 ASN A 67 3.381 0.461 9.155 1.00 0.00 O ATOM 903 ND2 ASN A 67 2.679 -1.442 8.190 1.00 0.00 N ATOM 0 H ASN A 67 2.463 1.877 6.400 1.00 0.00 H new ATOM 0 HA ASN A 67 1.182 -0.669 6.270 1.00 0.00 H new ATOM 0 HB2 ASN A 67 1.282 1.564 8.332 1.00 0.00 H new ATOM 0 HB3 ASN A 67 0.407 0.071 8.605 1.00 0.00 H new ATOM 0 HD21 ASN A 67 3.522 -1.946 8.466 1.00 0.00 H new ATOM 0 HD22 ASN A 67 1.949 -1.920 7.662 1.00 0.00 H new ATOM 910 N PHE A 68 -1.049 -0.058 5.364 1.00 0.00 N ATOM 911 CA PHE A 68 -2.427 0.189 4.955 1.00 0.00 C ATOM 912 C PHE A 68 -3.406 -0.509 5.896 1.00 0.00 C ATOM 913 O PHE A 68 -3.069 -1.510 6.527 1.00 0.00 O ATOM 914 CB PHE A 68 -2.650 -0.293 3.520 1.00 0.00 C ATOM 915 CG PHE A 68 -4.067 -0.134 3.048 1.00 0.00 C ATOM 916 CD1 PHE A 68 -5.015 -1.108 3.317 1.00 0.00 C ATOM 917 CD2 PHE A 68 -4.451 0.990 2.334 1.00 0.00 C ATOM 918 CE1 PHE A 68 -6.319 -0.965 2.884 1.00 0.00 C ATOM 919 CE2 PHE A 68 -5.754 1.139 1.899 1.00 0.00 C ATOM 920 CZ PHE A 68 -6.689 0.160 2.173 1.00 0.00 C ATOM 0 H PHE A 68 -0.624 -0.882 4.938 1.00 0.00 H new ATOM 0 HA PHE A 68 -2.607 1.263 5.002 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.989 0.260 2.853 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -2.368 -1.344 3.450 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -4.731 -1.990 3.872 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -3.724 1.758 2.115 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -7.048 -1.732 3.101 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -6.041 2.021 1.345 1.00 0.00 H new ATOM 0 HZ PHE A 68 -7.707 0.274 1.832 1.00 0.00 H new ATOM 930 N GLN A 69 -4.618 0.028 5.983 1.00 0.00 N ATOM 931 CA GLN A 69 -5.646 -0.542 6.847 1.00 0.00 C ATOM 932 C GLN A 69 -6.984 -0.623 6.120 1.00 0.00 C ATOM 933 O GLN A 69 -7.475 0.372 5.589 1.00 0.00 O ATOM 934 CB GLN A 69 -5.793 0.294 8.119 1.00 0.00 C ATOM 935 CG GLN A 69 -6.606 -0.390 9.206 1.00 0.00 C ATOM 936 CD GLN A 69 -6.733 0.454 10.459 1.00 0.00 C ATOM 937 OE1 GLN A 69 -5.828 0.486 11.294 1.00 0.00 O ATOM 938 NE2 GLN A 69 -7.859 1.143 10.598 1.00 0.00 N ATOM 0 H GLN A 69 -4.913 0.857 5.466 1.00 0.00 H new ATOM 0 HA GLN A 69 -5.339 -1.552 7.118 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -4.802 0.524 8.509 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -6.265 1.244 7.867 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -7.601 -0.616 8.822 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.139 -1.342 9.459 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -8.583 1.087 9.881 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -8.000 1.728 11.421 1.00 0.00 H new ATOM 947 N GLY A 70 -7.569 -1.817 6.100 1.00 0.00 N ATOM 948 CA GLY A 70 -8.845 -2.007 5.436 1.00 0.00 C ATOM 949 C GLY A 70 -9.912 -2.544 6.370 1.00 0.00 C ATOM 950 O GLY A 70 -9.624 -2.897 7.513 1.00 0.00 O ATOM 0 H GLY A 70 -7.182 -2.656 6.532 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -9.178 -1.057 5.017 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -8.717 -2.696 4.601 1.00 0.00 H new ATOM 954 N SER A 71 -11.147 -2.604 5.883 1.00 0.00 N ATOM 955 CA SER A 71 -12.261 -3.096 6.685 1.00 0.00 C ATOM 956 C SER A 71 -12.671 -4.498 6.242 1.00 0.00 C ATOM 957 O SER A 71 -13.030 -5.340 7.063 1.00 0.00 O ATOM 958 CB SER A 71 -13.455 -2.145 6.576 1.00 0.00 C ATOM 959 OG SER A 71 -14.236 -2.170 7.758 1.00 0.00 O ATOM 0 H SER A 71 -11.401 -2.318 4.938 1.00 0.00 H new ATOM 0 HA SER A 71 -11.936 -3.142 7.724 1.00 0.00 H new ATOM 0 HB2 SER A 71 -13.101 -1.131 6.392 1.00 0.00 H new ATOM 0 HB3 SER A 71 -14.072 -2.427 5.723 1.00 0.00 H new ATOM 0 HG SER A 71 -14.992 -1.553 7.664 1.00 0.00 H new ATOM 965 N GLY A 72 -12.616 -4.739 4.935 1.00 0.00 N ATOM 966 CA GLY A 72 -12.984 -6.038 4.404 1.00 0.00 C ATOM 967 C GLY A 72 -13.130 -6.028 2.896 1.00 0.00 C ATOM 968 O GLY A 72 -13.352 -4.977 2.294 1.00 0.00 O ATOM 0 H GLY A 72 -12.323 -4.057 4.235 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -12.228 -6.770 4.688 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -13.923 -6.358 4.855 1.00 0.00 H new ATOM 972 N ALA A 73 -13.004 -7.200 2.282 1.00 0.00 N ATOM 973 CA ALA A 73 -13.124 -7.322 0.835 1.00 0.00 C ATOM 974 C ALA A 73 -14.192 -6.379 0.291 1.00 0.00 C ATOM 975 O ALA A 73 -15.169 -6.053 0.967 1.00 0.00 O ATOM 976 CB ALA A 73 -13.441 -8.759 0.451 1.00 0.00 C ATOM 0 H ALA A 73 -12.819 -8.079 2.765 1.00 0.00 H new ATOM 0 HA ALA A 73 -12.169 -7.041 0.391 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -13.528 -8.835 -0.633 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -12.641 -9.413 0.798 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -14.382 -9.060 0.912 1.00 0.00 H new ATOM 982 N PRO A 74 -14.005 -5.928 -0.958 1.00 0.00 N ATOM 983 CA PRO A 74 -12.846 -6.309 -1.771 1.00 0.00 C ATOM 984 C PRO A 74 -11.548 -5.700 -1.252 1.00 0.00 C ATOM 985 O PRO A 74 -10.469 -5.982 -1.772 1.00 0.00 O ATOM 986 CB PRO A 74 -13.184 -5.748 -3.155 1.00 0.00 C ATOM 987 CG PRO A 74 -14.116 -4.617 -2.888 1.00 0.00 C ATOM 988 CD PRO A 74 -14.909 -5.012 -1.673 1.00 0.00 C ATOM 0 HA PRO A 74 -12.678 -7.386 -1.762 1.00 0.00 H new ATOM 0 HB2 PRO A 74 -12.288 -5.408 -3.674 1.00 0.00 H new ATOM 0 HB3 PRO A 74 -13.650 -6.505 -3.786 1.00 0.00 H new ATOM 0 HG2 PRO A 74 -13.567 -3.692 -2.712 1.00 0.00 H new ATOM 0 HG3 PRO A 74 -14.771 -4.441 -3.741 1.00 0.00 H new ATOM 0 HD2 PRO A 74 -15.168 -4.146 -1.063 1.00 0.00 H new ATOM 0 HD3 PRO A 74 -15.844 -5.502 -1.945 1.00 0.00 H new ATOM 996 N GLN A 75 -11.662 -4.864 -0.225 1.00 0.00 N ATOM 997 CA GLN A 75 -10.496 -4.215 0.364 1.00 0.00 C ATOM 998 C GLN A 75 -9.618 -5.228 1.091 1.00 0.00 C ATOM 999 O GLN A 75 -10.119 -6.166 1.714 1.00 0.00 O ATOM 1000 CB GLN A 75 -10.933 -3.114 1.331 1.00 0.00 C ATOM 1001 CG GLN A 75 -11.781 -2.033 0.681 1.00 0.00 C ATOM 1002 CD GLN A 75 -12.636 -1.280 1.681 1.00 0.00 C ATOM 1003 OE1 GLN A 75 -12.347 -1.270 2.878 1.00 0.00 O ATOM 1004 NE2 GLN A 75 -13.696 -0.645 1.195 1.00 0.00 N ATOM 0 H GLN A 75 -12.549 -4.620 0.216 1.00 0.00 H new ATOM 0 HA GLN A 75 -9.913 -3.770 -0.443 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -11.497 -3.563 2.149 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -10.047 -2.654 1.769 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -11.130 -1.329 0.163 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -12.425 -2.486 -0.073 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -13.898 -0.680 0.196 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -14.309 -0.122 1.821 1.00 0.00 H new ATOM 1013 N LEU A 76 -8.307 -5.035 1.007 1.00 0.00 N ATOM 1014 CA LEU A 76 -7.358 -5.932 1.657 1.00 0.00 C ATOM 1015 C LEU A 76 -6.302 -5.144 2.426 1.00 0.00 C ATOM 1016 O LEU A 76 -5.820 -4.112 1.958 1.00 0.00 O ATOM 1017 CB LEU A 76 -6.684 -6.832 0.620 1.00 0.00 C ATOM 1018 CG LEU A 76 -5.491 -7.650 1.115 1.00 0.00 C ATOM 1019 CD1 LEU A 76 -5.965 -8.884 1.867 1.00 0.00 C ATOM 1020 CD2 LEU A 76 -4.595 -8.045 -0.050 1.00 0.00 C ATOM 0 H LEU A 76 -7.876 -4.265 0.495 1.00 0.00 H new ATOM 0 HA LEU A 76 -7.909 -6.552 2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -7.432 -7.520 0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -6.352 -6.210 -0.211 1.00 0.00 H new ATOM 0 HG LEU A 76 -4.911 -7.032 1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -5.102 -9.454 2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -6.565 -8.579 2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -6.568 -9.504 1.204 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -3.751 -8.627 0.321 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -5.165 -8.644 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -4.227 -7.147 -0.546 1.00 0.00 H new ATOM 1032 N SER A 77 -5.945 -5.639 3.607 1.00 0.00 N ATOM 1033 CA SER A 77 -4.947 -4.980 4.442 1.00 0.00 C ATOM 1034 C SER A 77 -3.538 -5.272 3.935 1.00 0.00 C ATOM 1035 O SER A 77 -3.327 -6.192 3.144 1.00 0.00 O ATOM 1036 CB SER A 77 -5.084 -5.438 5.895 1.00 0.00 C ATOM 1037 OG SER A 77 -5.032 -6.851 5.991 1.00 0.00 O ATOM 0 H SER A 77 -6.332 -6.494 4.007 1.00 0.00 H new ATOM 0 HA SER A 77 -5.118 -3.905 4.391 1.00 0.00 H new ATOM 0 HB2 SER A 77 -4.286 -5.000 6.495 1.00 0.00 H new ATOM 0 HB3 SER A 77 -6.027 -5.077 6.306 1.00 0.00 H new ATOM 0 HG SER A 77 -5.120 -7.119 6.930 1.00 0.00 H new ATOM 1043 N LEU A 78 -2.575 -4.482 4.398 1.00 0.00 N ATOM 1044 CA LEU A 78 -1.184 -4.654 3.993 1.00 0.00 C ATOM 1045 C LEU A 78 -0.235 -4.130 5.067 1.00 0.00 C ATOM 1046 O LEU A 78 -0.588 -3.237 5.837 1.00 0.00 O ATOM 1047 CB LEU A 78 -0.924 -3.931 2.670 1.00 0.00 C ATOM 1048 CG LEU A 78 -1.399 -4.651 1.407 1.00 0.00 C ATOM 1049 CD1 LEU A 78 -1.346 -3.717 0.208 1.00 0.00 C ATOM 1050 CD2 LEU A 78 -0.558 -5.894 1.155 1.00 0.00 C ATOM 0 H LEU A 78 -2.732 -3.717 5.054 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.000 -5.720 3.860 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.407 -2.955 2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.148 -3.752 2.581 1.00 0.00 H new ATOM 0 HG LEU A 78 -2.434 -4.960 1.555 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.688 -4.247 -0.681 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.991 -2.857 0.388 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.322 -3.377 0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.909 -6.394 0.253 1.00 0.00 H new ATOM 0 HD22 LEU A 78 0.486 -5.607 1.028 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.647 -6.572 2.004 1.00 0.00 H new ATOM 1062 N GLN A 79 0.969 -4.689 5.109 1.00 0.00 N ATOM 1063 CA GLN A 79 1.969 -4.277 6.087 1.00 0.00 C ATOM 1064 C GLN A 79 3.303 -3.980 5.411 1.00 0.00 C ATOM 1065 O GLN A 79 3.763 -4.745 4.562 1.00 0.00 O ATOM 1066 CB GLN A 79 2.152 -5.362 7.149 1.00 0.00 C ATOM 1067 CG GLN A 79 1.142 -5.281 8.283 1.00 0.00 C ATOM 1068 CD GLN A 79 1.216 -6.474 9.216 1.00 0.00 C ATOM 1069 OE1 GLN A 79 1.202 -7.623 8.776 1.00 0.00 O ATOM 1070 NE2 GLN A 79 1.295 -6.205 10.514 1.00 0.00 N ATOM 0 H GLN A 79 1.276 -5.429 4.477 1.00 0.00 H new ATOM 0 HA GLN A 79 1.616 -3.365 6.567 1.00 0.00 H new ATOM 0 HB2 GLN A 79 2.075 -6.340 6.674 1.00 0.00 H new ATOM 0 HB3 GLN A 79 3.157 -5.287 7.563 1.00 0.00 H new ATOM 0 HG2 GLN A 79 1.313 -4.368 8.853 1.00 0.00 H new ATOM 0 HG3 GLN A 79 0.137 -5.213 7.866 1.00 0.00 H new ATOM 0 HE21 GLN A 79 1.304 -5.237 10.835 1.00 0.00 H new ATOM 0 HE22 GLN A 79 1.347 -6.967 11.190 1.00 0.00 H new ATOM 1079 N ILE A 80 3.919 -2.867 5.792 1.00 0.00 N ATOM 1080 CA ILE A 80 5.201 -2.470 5.222 1.00 0.00 C ATOM 1081 C ILE A 80 6.159 -3.654 5.147 1.00 0.00 C ATOM 1082 O ILE A 80 6.300 -4.414 6.105 1.00 0.00 O ATOM 1083 CB ILE A 80 5.858 -1.344 6.042 1.00 0.00 C ATOM 1084 CG1 ILE A 80 4.914 -0.144 6.148 1.00 0.00 C ATOM 1085 CG2 ILE A 80 7.179 -0.931 5.412 1.00 0.00 C ATOM 1086 CD1 ILE A 80 5.470 0.989 6.981 1.00 0.00 C ATOM 0 H ILE A 80 3.552 -2.224 6.493 1.00 0.00 H new ATOM 0 HA ILE A 80 4.999 -2.104 4.215 1.00 0.00 H new ATOM 0 HB ILE A 80 6.058 -1.716 7.047 1.00 0.00 H new ATOM 0 HG12 ILE A 80 4.695 0.226 5.146 1.00 0.00 H new ATOM 0 HG13 ILE A 80 3.969 -0.472 6.580 1.00 0.00 H new ATOM 0 HG21 ILE A 80 7.631 -0.134 6.003 1.00 0.00 H new ATOM 0 HG22 ILE A 80 7.852 -1.788 5.383 1.00 0.00 H new ATOM 0 HG23 ILE A 80 7.002 -0.574 4.397 1.00 0.00 H new ATOM 0 HD11 ILE A 80 4.748 1.805 7.013 1.00 0.00 H new ATOM 0 HD12 ILE A 80 5.663 0.635 7.994 1.00 0.00 H new ATOM 0 HD13 ILE A 80 6.400 1.344 6.538 1.00 0.00 H new ATOM 1098 N GLY A 81 6.818 -3.805 4.002 1.00 0.00 N ATOM 1099 CA GLY A 81 7.756 -4.897 3.823 1.00 0.00 C ATOM 1100 C GLY A 81 7.069 -6.196 3.448 1.00 0.00 C ATOM 1101 O GLY A 81 7.636 -7.276 3.614 1.00 0.00 O ATOM 0 H GLY A 81 6.718 -3.190 3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 81 8.474 -4.632 3.047 1.00 0.00 H new ATOM 0 HA3 GLY A 81 8.321 -5.041 4.744 1.00 0.00 H new ATOM 1105 N ASP A 82 5.846 -6.091 2.942 1.00 0.00 N ATOM 1106 CA ASP A 82 5.080 -7.266 2.542 1.00 0.00 C ATOM 1107 C ASP A 82 4.916 -7.318 1.027 1.00 0.00 C ATOM 1108 O ASP A 82 4.745 -6.288 0.374 1.00 0.00 O ATOM 1109 CB ASP A 82 3.708 -7.261 3.217 1.00 0.00 C ATOM 1110 CG ASP A 82 3.798 -7.463 4.716 1.00 0.00 C ATOM 1111 OD1 ASP A 82 4.736 -6.917 5.333 1.00 0.00 O ATOM 1112 OD2 ASP A 82 2.932 -8.170 5.273 1.00 0.00 O ATOM 0 H ASP A 82 5.363 -5.204 2.799 1.00 0.00 H new ATOM 0 HA ASP A 82 5.629 -8.152 2.860 1.00 0.00 H new ATOM 0 HB2 ASP A 82 3.209 -6.314 3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 82 3.091 -8.048 2.784 1.00 0.00 H new ATOM 1117 N VAL A 83 4.971 -8.525 0.472 1.00 0.00 N ATOM 1118 CA VAL A 83 4.828 -8.712 -0.967 1.00 0.00 C ATOM 1119 C VAL A 83 3.475 -9.324 -1.311 1.00 0.00 C ATOM 1120 O VAL A 83 2.985 -10.208 -0.607 1.00 0.00 O ATOM 1121 CB VAL A 83 5.944 -9.612 -1.530 1.00 0.00 C ATOM 1122 CG1 VAL A 83 5.753 -9.830 -3.023 1.00 0.00 C ATOM 1123 CG2 VAL A 83 7.310 -9.009 -1.241 1.00 0.00 C ATOM 0 H VAL A 83 5.114 -9.388 0.997 1.00 0.00 H new ATOM 0 HA VAL A 83 4.903 -7.725 -1.423 1.00 0.00 H new ATOM 0 HB VAL A 83 5.888 -10.582 -1.036 1.00 0.00 H new ATOM 0 HG11 VAL A 83 6.551 -10.468 -3.403 1.00 0.00 H new ATOM 0 HG12 VAL A 83 4.790 -10.309 -3.201 1.00 0.00 H new ATOM 0 HG13 VAL A 83 5.781 -8.869 -3.537 1.00 0.00 H new ATOM 0 HG21 VAL A 83 8.087 -9.658 -1.646 1.00 0.00 H new ATOM 0 HG22 VAL A 83 7.379 -8.026 -1.706 1.00 0.00 H new ATOM 0 HG23 VAL A 83 7.444 -8.911 -0.164 1.00 0.00 H new ATOM 1133 N VAL A 84 2.874 -8.849 -2.397 1.00 0.00 N ATOM 1134 CA VAL A 84 1.578 -9.350 -2.835 1.00 0.00 C ATOM 1135 C VAL A 84 1.598 -9.706 -4.318 1.00 0.00 C ATOM 1136 O VAL A 84 2.052 -8.920 -5.149 1.00 0.00 O ATOM 1137 CB VAL A 84 0.462 -8.319 -2.582 1.00 0.00 C ATOM 1138 CG1 VAL A 84 0.316 -8.044 -1.093 1.00 0.00 C ATOM 1139 CG2 VAL A 84 0.742 -7.033 -3.345 1.00 0.00 C ATOM 0 H VAL A 84 3.265 -8.117 -2.990 1.00 0.00 H new ATOM 0 HA VAL A 84 1.373 -10.247 -2.251 1.00 0.00 H new ATOM 0 HB VAL A 84 -0.479 -8.732 -2.945 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -0.477 -7.313 -0.934 1.00 0.00 H new ATOM 0 HG12 VAL A 84 0.066 -8.970 -0.575 1.00 0.00 H new ATOM 0 HG13 VAL A 84 1.255 -7.652 -0.702 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -0.056 -6.316 -3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 84 1.693 -6.614 -3.015 1.00 0.00 H new ATOM 0 HG23 VAL A 84 0.791 -7.247 -4.413 1.00 0.00 H new ATOM 1149 N ARG A 85 1.105 -10.897 -4.642 1.00 0.00 N ATOM 1150 CA ARG A 85 1.067 -11.358 -6.024 1.00 0.00 C ATOM 1151 C ARG A 85 0.014 -10.595 -6.823 1.00 0.00 C ATOM 1152 O ARG A 85 -1.180 -10.878 -6.723 1.00 0.00 O ATOM 1153 CB ARG A 85 0.774 -12.858 -6.076 1.00 0.00 C ATOM 1154 CG ARG A 85 2.002 -13.727 -5.856 1.00 0.00 C ATOM 1155 CD ARG A 85 3.153 -13.301 -6.754 1.00 0.00 C ATOM 1156 NE ARG A 85 4.032 -14.421 -7.085 1.00 0.00 N ATOM 1157 CZ ARG A 85 3.671 -15.431 -7.868 1.00 0.00 C ATOM 1158 NH1 ARG A 85 2.456 -15.462 -8.399 1.00 0.00 N ATOM 1159 NH2 ARG A 85 4.527 -16.413 -8.123 1.00 0.00 N ATOM 0 H ARG A 85 0.726 -11.560 -3.966 1.00 0.00 H new ATOM 0 HA ARG A 85 2.044 -11.170 -6.470 1.00 0.00 H new ATOM 0 HB2 ARG A 85 0.028 -13.100 -5.319 1.00 0.00 H new ATOM 0 HB3 ARG A 85 0.336 -13.101 -7.044 1.00 0.00 H new ATOM 0 HG2 ARG A 85 2.311 -13.665 -4.813 1.00 0.00 H new ATOM 0 HG3 ARG A 85 1.752 -14.769 -6.053 1.00 0.00 H new ATOM 0 HD2 ARG A 85 2.756 -12.868 -7.672 1.00 0.00 H new ATOM 0 HD3 ARG A 85 3.731 -12.521 -6.258 1.00 0.00 H new ATOM 0 HE ARG A 85 4.974 -14.427 -6.693 1.00 0.00 H new ATOM 0 HH11 ARG A 85 1.796 -14.709 -8.206 1.00 0.00 H new ATOM 0 HH12 ARG A 85 2.182 -16.239 -9.000 1.00 0.00 H new ATOM 0 HH21 ARG A 85 5.463 -16.392 -7.717 1.00 0.00 H new ATOM 0 HH22 ARG A 85 4.249 -17.188 -8.724 1.00 0.00 H new ATOM 1173 N ILE A 86 0.465 -9.629 -7.616 1.00 0.00 N ATOM 1174 CA ILE A 86 -0.438 -8.827 -8.432 1.00 0.00 C ATOM 1175 C ILE A 86 -0.986 -9.636 -9.602 1.00 0.00 C ATOM 1176 O ILE A 86 -0.244 -10.018 -10.506 1.00 0.00 O ATOM 1177 CB ILE A 86 0.263 -7.568 -8.976 1.00 0.00 C ATOM 1178 CG1 ILE A 86 0.747 -6.688 -7.822 1.00 0.00 C ATOM 1179 CG2 ILE A 86 -0.676 -6.790 -9.885 1.00 0.00 C ATOM 1180 CD1 ILE A 86 1.647 -5.554 -8.262 1.00 0.00 C ATOM 0 H ILE A 86 1.450 -9.383 -7.711 1.00 0.00 H new ATOM 0 HA ILE A 86 -1.262 -8.523 -7.786 1.00 0.00 H new ATOM 0 HB ILE A 86 1.130 -7.877 -9.560 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -0.118 -6.274 -7.304 1.00 0.00 H new ATOM 0 HG13 ILE A 86 1.283 -7.308 -7.103 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.166 -5.903 -10.261 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -0.976 -7.419 -10.723 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -1.560 -6.489 -9.323 1.00 0.00 H new ATOM 0 HD11 ILE A 86 1.951 -4.972 -7.392 1.00 0.00 H new ATOM 0 HD12 ILE A 86 2.531 -5.961 -8.754 1.00 0.00 H new ATOM 0 HD13 ILE A 86 1.108 -4.911 -8.958 1.00 0.00 H new ATOM 1192 N GLN A 87 -2.290 -9.891 -9.579 1.00 0.00 N ATOM 1193 CA GLN A 87 -2.938 -10.654 -10.639 1.00 0.00 C ATOM 1194 C GLN A 87 -3.603 -9.725 -11.649 1.00 0.00 C ATOM 1195 O GLN A 87 -3.515 -9.942 -12.857 1.00 0.00 O ATOM 1196 CB GLN A 87 -3.975 -11.610 -10.048 1.00 0.00 C ATOM 1197 CG GLN A 87 -3.425 -12.498 -8.944 1.00 0.00 C ATOM 1198 CD GLN A 87 -4.177 -13.808 -8.819 1.00 0.00 C ATOM 1199 OE1 GLN A 87 -4.593 -14.396 -9.818 1.00 0.00 O ATOM 1200 NE2 GLN A 87 -4.355 -14.274 -7.589 1.00 0.00 N ATOM 0 H GLN A 87 -2.918 -9.580 -8.838 1.00 0.00 H new ATOM 0 HA GLN A 87 -2.173 -11.234 -11.155 1.00 0.00 H new ATOM 0 HB2 GLN A 87 -4.809 -11.029 -9.654 1.00 0.00 H new ATOM 0 HB3 GLN A 87 -4.373 -12.239 -10.845 1.00 0.00 H new ATOM 0 HG2 GLN A 87 -2.373 -12.705 -9.140 1.00 0.00 H new ATOM 0 HG3 GLN A 87 -3.474 -11.964 -7.995 1.00 0.00 H new ATOM 0 HE21 GLN A 87 -3.993 -13.754 -6.789 1.00 0.00 H new ATOM 0 HE22 GLN A 87 -4.853 -15.152 -7.443 1.00 0.00 H new ATOM 1209 N GLU A 88 -4.268 -8.690 -11.146 1.00 0.00 N ATOM 1210 CA GLU A 88 -4.949 -7.729 -12.006 1.00 0.00 C ATOM 1211 C GLU A 88 -4.708 -6.301 -11.524 1.00 0.00 C ATOM 1212 O GLU A 88 -4.116 -6.081 -10.467 1.00 0.00 O ATOM 1213 CB GLU A 88 -6.451 -8.019 -12.043 1.00 0.00 C ATOM 1214 CG GLU A 88 -6.791 -9.397 -12.585 1.00 0.00 C ATOM 1215 CD GLU A 88 -8.141 -9.436 -13.274 1.00 0.00 C ATOM 1216 OE1 GLU A 88 -9.103 -8.854 -12.731 1.00 0.00 O ATOM 1217 OE2 GLU A 88 -8.236 -10.050 -14.358 1.00 0.00 O ATOM 0 H GLU A 88 -4.350 -8.495 -10.148 1.00 0.00 H new ATOM 0 HA GLU A 88 -4.542 -7.828 -13.012 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -6.856 -7.924 -11.035 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -6.943 -7.265 -12.657 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -6.019 -9.707 -13.289 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -6.784 -10.117 -11.767 1.00 0.00 H new ATOM 1224 N THR A 89 -5.170 -5.332 -12.308 1.00 0.00 N ATOM 1225 CA THR A 89 -5.004 -3.926 -11.964 1.00 0.00 C ATOM 1226 C THR A 89 -6.196 -3.100 -12.434 1.00 0.00 C ATOM 1227 O THR A 89 -6.448 -2.983 -13.634 1.00 0.00 O ATOM 1228 CB THR A 89 -3.717 -3.345 -12.579 1.00 0.00 C ATOM 1229 OG1 THR A 89 -2.605 -4.198 -12.286 1.00 0.00 O ATOM 1230 CG2 THR A 89 -3.445 -1.947 -12.045 1.00 0.00 C ATOM 0 H THR A 89 -5.662 -5.496 -13.186 1.00 0.00 H new ATOM 0 HA THR A 89 -4.935 -3.873 -10.877 1.00 0.00 H new ATOM 0 HB THR A 89 -3.853 -3.284 -13.659 1.00 0.00 H new ATOM 0 HG1 THR A 89 -1.791 -3.822 -12.682 1.00 0.00 H new ATOM 0 HG21 THR A 89 -2.531 -1.558 -12.494 1.00 0.00 H new ATOM 0 HG22 THR A 89 -4.280 -1.293 -12.296 1.00 0.00 H new ATOM 0 HG23 THR A 89 -3.329 -1.987 -10.962 1.00 0.00 H new ATOM 1238 N CYS A 90 -6.926 -2.528 -11.482 1.00 0.00 N ATOM 1239 CA CYS A 90 -8.093 -1.712 -11.800 1.00 0.00 C ATOM 1240 C CYS A 90 -7.863 -0.258 -11.403 1.00 0.00 C ATOM 1241 O CYS A 90 -7.463 0.033 -10.276 1.00 0.00 O ATOM 1242 CB CYS A 90 -9.332 -2.259 -11.089 1.00 0.00 C ATOM 1243 SG CYS A 90 -9.940 -3.822 -11.763 1.00 0.00 S ATOM 0 H CYS A 90 -6.731 -2.614 -10.485 1.00 0.00 H new ATOM 0 HA CYS A 90 -8.254 -1.754 -12.877 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -9.100 -2.397 -10.033 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -10.128 -1.517 -11.147 1.00 0.00 H new ATOM 0 HG CYS A 90 -10.988 -4.204 -11.095 1.00 0.00 H new ATOM 1249 N GLY A 91 -8.119 0.653 -12.337 1.00 0.00 N ATOM 1250 CA GLY A 91 -7.933 2.066 -12.066 1.00 0.00 C ATOM 1251 C GLY A 91 -6.651 2.347 -11.308 1.00 0.00 C ATOM 1252 O GLY A 91 -5.573 1.914 -11.716 1.00 0.00 O ATOM 0 H GLY A 91 -8.452 0.437 -13.277 1.00 0.00 H new ATOM 0 HA2 GLY A 91 -7.923 2.615 -13.008 1.00 0.00 H new ATOM 0 HA3 GLY A 91 -8.781 2.437 -11.490 1.00 0.00 H new ATOM 1256 N ASP A 92 -6.766 3.076 -10.203 1.00 0.00 N ATOM 1257 CA ASP A 92 -5.606 3.416 -9.387 1.00 0.00 C ATOM 1258 C ASP A 92 -5.443 2.427 -8.237 1.00 0.00 C ATOM 1259 O ASP A 92 -4.953 2.782 -7.165 1.00 0.00 O ATOM 1260 CB ASP A 92 -5.740 4.837 -8.839 1.00 0.00 C ATOM 1261 CG ASP A 92 -4.395 5.481 -8.564 1.00 0.00 C ATOM 1262 OD1 ASP A 92 -3.512 4.796 -8.007 1.00 0.00 O ATOM 1263 OD2 ASP A 92 -4.226 6.670 -8.907 1.00 0.00 O ATOM 0 H ASP A 92 -7.651 3.443 -9.852 1.00 0.00 H new ATOM 0 HA ASP A 92 -4.719 3.361 -10.019 1.00 0.00 H new ATOM 0 HB2 ASP A 92 -6.293 5.448 -9.553 1.00 0.00 H new ATOM 0 HB3 ASP A 92 -6.324 4.815 -7.919 1.00 0.00 H new ATOM 1268 N TRP A 93 -5.858 1.187 -8.467 1.00 0.00 N ATOM 1269 CA TRP A 93 -5.759 0.147 -7.449 1.00 0.00 C ATOM 1270 C TRP A 93 -5.324 -1.178 -8.065 1.00 0.00 C ATOM 1271 O TRP A 93 -5.678 -1.491 -9.202 1.00 0.00 O ATOM 1272 CB TRP A 93 -7.100 -0.025 -6.734 1.00 0.00 C ATOM 1273 CG TRP A 93 -7.463 1.140 -5.864 1.00 0.00 C ATOM 1274 CD1 TRP A 93 -7.739 2.413 -6.272 1.00 0.00 C ATOM 1275 CD2 TRP A 93 -7.587 1.138 -4.437 1.00 0.00 C ATOM 1276 NE1 TRP A 93 -8.027 3.203 -5.186 1.00 0.00 N ATOM 1277 CE2 TRP A 93 -7.942 2.444 -4.048 1.00 0.00 C ATOM 1278 CE3 TRP A 93 -7.435 0.159 -3.451 1.00 0.00 C ATOM 1279 CZ2 TRP A 93 -8.145 2.795 -2.716 1.00 0.00 C ATOM 1280 CZ3 TRP A 93 -7.637 0.509 -2.130 1.00 0.00 C ATOM 1281 CH2 TRP A 93 -7.989 1.817 -1.772 1.00 0.00 C ATOM 0 H TRP A 93 -6.266 0.877 -9.349 1.00 0.00 H new ATOM 0 HA TRP A 93 -5.005 0.454 -6.724 1.00 0.00 H new ATOM 0 HB2 TRP A 93 -7.884 -0.172 -7.477 1.00 0.00 H new ATOM 0 HB3 TRP A 93 -7.065 -0.928 -6.124 1.00 0.00 H new ATOM 0 HD1 TRP A 93 -7.732 2.750 -7.298 1.00 0.00 H new ATOM 0 HE1 TRP A 93 -8.266 4.194 -5.221 1.00 0.00 H new ATOM 0 HE3 TRP A 93 -7.165 -0.852 -3.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 93 -8.416 3.803 -2.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 93 -7.522 -0.239 -1.360 1.00 0.00 H new ATOM 0 HH2 TRP A 93 -8.140 2.058 -0.730 1.00 0.00 H new ATOM 1292 N TYR A 94 -4.554 -1.953 -7.308 1.00 0.00 N ATOM 1293 CA TYR A 94 -4.069 -3.244 -7.782 1.00 0.00 C ATOM 1294 C TYR A 94 -5.000 -4.370 -7.342 1.00 0.00 C ATOM 1295 O TYR A 94 -5.976 -4.141 -6.629 1.00 0.00 O ATOM 1296 CB TYR A 94 -2.655 -3.503 -7.260 1.00 0.00 C ATOM 1297 CG TYR A 94 -1.585 -2.733 -8.001 1.00 0.00 C ATOM 1298 CD1 TYR A 94 -1.445 -2.850 -9.378 1.00 0.00 C ATOM 1299 CD2 TYR A 94 -0.716 -1.886 -7.324 1.00 0.00 C ATOM 1300 CE1 TYR A 94 -0.469 -2.148 -10.059 1.00 0.00 C ATOM 1301 CE2 TYR A 94 0.262 -1.180 -7.997 1.00 0.00 C ATOM 1302 CZ TYR A 94 0.382 -1.315 -9.364 1.00 0.00 C ATOM 1303 OH TYR A 94 1.355 -0.613 -10.039 1.00 0.00 O ATOM 0 H TYR A 94 -4.253 -1.710 -6.364 1.00 0.00 H new ATOM 0 HA TYR A 94 -4.048 -3.219 -8.872 1.00 0.00 H new ATOM 0 HB2 TYR A 94 -2.613 -3.241 -6.203 1.00 0.00 H new ATOM 0 HB3 TYR A 94 -2.440 -4.569 -7.333 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -2.110 -3.501 -9.926 1.00 0.00 H new ATOM 0 HD2 TYR A 94 -0.807 -1.778 -6.253 1.00 0.00 H new ATOM 0 HE1 TYR A 94 -0.373 -2.251 -11.130 1.00 0.00 H new ATOM 0 HE2 TYR A 94 0.929 -0.526 -7.455 1.00 0.00 H new ATOM 0 HH TYR A 94 1.868 -0.072 -9.403 1.00 0.00 H new ATOM 1313 N ARG A 95 -4.688 -5.588 -7.773 1.00 0.00 N ATOM 1314 CA ARG A 95 -5.496 -6.751 -7.426 1.00 0.00 C ATOM 1315 C ARG A 95 -4.610 -7.949 -7.096 1.00 0.00 C ATOM 1316 O ARG A 95 -3.804 -8.383 -7.918 1.00 0.00 O ATOM 1317 CB ARG A 95 -6.442 -7.104 -8.575 1.00 0.00 C ATOM 1318 CG ARG A 95 -7.156 -8.433 -8.390 1.00 0.00 C ATOM 1319 CD ARG A 95 -8.496 -8.253 -7.695 1.00 0.00 C ATOM 1320 NE ARG A 95 -9.296 -9.474 -7.724 1.00 0.00 N ATOM 1321 CZ ARG A 95 -9.872 -9.950 -8.822 1.00 0.00 C ATOM 1322 NH1 ARG A 95 -9.737 -9.311 -9.976 1.00 0.00 N ATOM 1323 NH2 ARG A 95 -10.584 -11.068 -8.768 1.00 0.00 N ATOM 0 H ARG A 95 -3.882 -5.795 -8.363 1.00 0.00 H new ATOM 0 HA ARG A 95 -6.085 -6.502 -6.544 1.00 0.00 H new ATOM 0 HB2 ARG A 95 -7.185 -6.313 -8.678 1.00 0.00 H new ATOM 0 HB3 ARG A 95 -5.875 -7.132 -9.506 1.00 0.00 H new ATOM 0 HG2 ARG A 95 -7.309 -8.903 -9.361 1.00 0.00 H new ATOM 0 HG3 ARG A 95 -6.529 -9.106 -7.805 1.00 0.00 H new ATOM 0 HD2 ARG A 95 -8.330 -7.953 -6.660 1.00 0.00 H new ATOM 0 HD3 ARG A 95 -9.049 -7.446 -8.176 1.00 0.00 H new ATOM 0 HE ARG A 95 -9.419 -9.990 -6.853 1.00 0.00 H new ATOM 0 HH11 ARG A 95 -9.190 -8.452 -10.022 1.00 0.00 H new ATOM 0 HH12 ARG A 95 -10.180 -9.679 -10.818 1.00 0.00 H new ATOM 0 HH21 ARG A 95 -10.690 -11.563 -7.882 1.00 0.00 H new ATOM 0 HH22 ARG A 95 -11.026 -11.432 -9.612 1.00 0.00 H new ATOM 1337 N GLY A 96 -4.766 -8.479 -5.887 1.00 0.00 N ATOM 1338 CA GLY A 96 -3.973 -9.621 -5.469 1.00 0.00 C ATOM 1339 C GLY A 96 -4.239 -10.016 -4.030 1.00 0.00 C ATOM 1340 O GLY A 96 -5.290 -9.696 -3.475 1.00 0.00 O ATOM 0 H GLY A 96 -5.427 -8.138 -5.189 1.00 0.00 H new ATOM 0 HA2 GLY A 96 -4.189 -10.468 -6.121 1.00 0.00 H new ATOM 0 HA3 GLY A 96 -2.915 -9.388 -5.589 1.00 0.00 H new ATOM 1344 N TYR A 97 -3.285 -10.716 -3.425 1.00 0.00 N ATOM 1345 CA TYR A 97 -3.423 -11.159 -2.043 1.00 0.00 C ATOM 1346 C TYR A 97 -2.058 -11.280 -1.371 1.00 0.00 C ATOM 1347 O TYR A 97 -1.024 -11.305 -2.039 1.00 0.00 O ATOM 1348 CB TYR A 97 -4.153 -12.502 -1.986 1.00 0.00 C ATOM 1349 CG TYR A 97 -3.445 -13.607 -2.738 1.00 0.00 C ATOM 1350 CD1 TYR A 97 -2.207 -14.078 -2.318 1.00 0.00 C ATOM 1351 CD2 TYR A 97 -4.015 -14.181 -3.868 1.00 0.00 C ATOM 1352 CE1 TYR A 97 -1.557 -15.087 -3.001 1.00 0.00 C ATOM 1353 CE2 TYR A 97 -3.372 -15.191 -4.557 1.00 0.00 C ATOM 1354 CZ TYR A 97 -2.144 -15.641 -4.120 1.00 0.00 C ATOM 1355 OH TYR A 97 -1.500 -16.646 -4.804 1.00 0.00 O ATOM 0 H TYR A 97 -2.409 -10.988 -3.870 1.00 0.00 H new ATOM 0 HA TYR A 97 -4.008 -10.412 -1.506 1.00 0.00 H new ATOM 0 HB2 TYR A 97 -4.269 -12.799 -0.944 1.00 0.00 H new ATOM 0 HB3 TYR A 97 -5.156 -12.379 -2.396 1.00 0.00 H new ATOM 0 HD1 TYR A 97 -1.745 -13.647 -1.442 1.00 0.00 H new ATOM 0 HD2 TYR A 97 -4.977 -13.832 -4.213 1.00 0.00 H new ATOM 0 HE1 TYR A 97 -0.595 -15.440 -2.661 1.00 0.00 H new ATOM 0 HE2 TYR A 97 -3.829 -15.626 -5.434 1.00 0.00 H new ATOM 0 HH TYR A 97 -2.048 -16.926 -5.566 1.00 0.00 H new ATOM 1365 N LEU A 98 -2.064 -11.355 -0.045 1.00 0.00 N ATOM 1366 CA LEU A 98 -0.828 -11.474 0.720 1.00 0.00 C ATOM 1367 C LEU A 98 -0.188 -12.843 0.511 1.00 0.00 C ATOM 1368 O LEU A 98 -0.749 -13.867 0.903 1.00 0.00 O ATOM 1369 CB LEU A 98 -1.102 -11.248 2.208 1.00 0.00 C ATOM 1370 CG LEU A 98 0.084 -10.761 3.042 1.00 0.00 C ATOM 1371 CD1 LEU A 98 0.666 -9.487 2.450 1.00 0.00 C ATOM 1372 CD2 LEU A 98 -0.337 -10.536 4.487 1.00 0.00 C ATOM 0 H LEU A 98 -2.911 -11.336 0.523 1.00 0.00 H new ATOM 0 HA LEU A 98 -0.135 -10.711 0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 98 -1.909 -10.522 2.302 1.00 0.00 H new ATOM 0 HB3 LEU A 98 -1.463 -12.183 2.637 1.00 0.00 H new ATOM 0 HG LEU A 98 0.856 -11.530 3.025 1.00 0.00 H new ATOM 0 HD11 LEU A 98 1.509 -9.156 3.057 1.00 0.00 H new ATOM 0 HD12 LEU A 98 1.006 -9.681 1.432 1.00 0.00 H new ATOM 0 HD13 LEU A 98 -0.098 -8.710 2.436 1.00 0.00 H new ATOM 0 HD21 LEU A 98 0.519 -10.190 5.066 1.00 0.00 H new ATOM 0 HD22 LEU A 98 -1.127 -9.786 4.523 1.00 0.00 H new ATOM 0 HD23 LEU A 98 -0.705 -11.471 4.908 1.00 0.00 H new ATOM 1384 N ILE A 99 0.988 -12.852 -0.106 1.00 0.00 N ATOM 1385 CA ILE A 99 1.706 -14.095 -0.364 1.00 0.00 C ATOM 1386 C ILE A 99 2.028 -14.823 0.937 1.00 0.00 C ATOM 1387 O ILE A 99 1.683 -15.992 1.109 1.00 0.00 O ATOM 1388 CB ILE A 99 3.014 -13.840 -1.134 1.00 0.00 C ATOM 1389 CG1 ILE A 99 2.765 -12.888 -2.305 1.00 0.00 C ATOM 1390 CG2 ILE A 99 3.602 -15.154 -1.629 1.00 0.00 C ATOM 1391 CD1 ILE A 99 3.959 -12.731 -3.221 1.00 0.00 C ATOM 0 H ILE A 99 1.465 -12.013 -0.437 1.00 0.00 H new ATOM 0 HA ILE A 99 1.051 -14.717 -0.974 1.00 0.00 H new ATOM 0 HB ILE A 99 3.731 -13.375 -0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 99 1.918 -13.253 -2.885 1.00 0.00 H new ATOM 0 HG13 ILE A 99 2.486 -11.909 -1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 99 4.527 -14.957 -2.172 1.00 0.00 H new ATOM 0 HG22 ILE A 99 3.811 -15.802 -0.778 1.00 0.00 H new ATOM 0 HG23 ILE A 99 2.889 -15.645 -2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 99 3.710 -12.042 -4.028 1.00 0.00 H new ATOM 0 HD12 ILE A 99 4.803 -12.337 -2.655 1.00 0.00 H new ATOM 0 HD13 ILE A 99 4.225 -13.701 -3.641 1.00 0.00 H new ATOM 1403 N LYS A 100 2.690 -14.124 1.852 1.00 0.00 N ATOM 1404 CA LYS A 100 3.057 -14.701 3.139 1.00 0.00 C ATOM 1405 C LYS A 100 1.844 -15.323 3.823 1.00 0.00 C ATOM 1406 O LYS A 100 1.982 -16.119 4.752 1.00 0.00 O ATOM 1407 CB LYS A 100 3.673 -13.631 4.044 1.00 0.00 C ATOM 1408 CG LYS A 100 2.879 -12.337 4.083 1.00 0.00 C ATOM 1409 CD LYS A 100 3.540 -11.304 4.981 1.00 0.00 C ATOM 1410 CE LYS A 100 3.956 -11.909 6.313 1.00 0.00 C ATOM 1411 NZ LYS A 100 4.499 -10.880 7.243 1.00 0.00 N ATOM 0 H LYS A 100 2.984 -13.155 1.726 1.00 0.00 H new ATOM 0 HA LYS A 100 3.793 -15.485 2.960 1.00 0.00 H new ATOM 0 HB2 LYS A 100 3.756 -14.027 5.056 1.00 0.00 H new ATOM 0 HB3 LYS A 100 4.685 -13.416 3.702 1.00 0.00 H new ATOM 0 HG2 LYS A 100 2.785 -11.936 3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 100 1.870 -12.539 4.441 1.00 0.00 H new ATOM 0 HD2 LYS A 100 4.415 -10.890 4.479 1.00 0.00 H new ATOM 0 HD3 LYS A 100 2.851 -10.477 5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 100 3.098 -12.398 6.774 1.00 0.00 H new ATOM 0 HE3 LYS A 100 4.709 -12.679 6.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 4.771 -11.331 8.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 5.333 -10.430 6.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 3.772 -10.159 7.425 1.00 0.00 H new ATOM 1425 N HIS A 101 0.654 -14.956 3.355 1.00 0.00 N ATOM 1426 CA HIS A 101 -0.584 -15.480 3.921 1.00 0.00 C ATOM 1427 C HIS A 101 -1.739 -15.324 2.936 1.00 0.00 C ATOM 1428 O HIS A 101 -2.253 -14.224 2.734 1.00 0.00 O ATOM 1429 CB HIS A 101 -0.915 -14.763 5.230 1.00 0.00 C ATOM 1430 CG HIS A 101 0.188 -14.826 6.242 1.00 0.00 C ATOM 1431 ND1 HIS A 101 0.482 -15.963 6.965 1.00 0.00 N ATOM 1432 CD2 HIS A 101 1.070 -13.884 6.650 1.00 0.00 C ATOM 1433 CE1 HIS A 101 1.497 -15.717 7.774 1.00 0.00 C ATOM 1434 NE2 HIS A 101 1.873 -14.462 7.602 1.00 0.00 N ATOM 0 H HIS A 101 0.522 -14.299 2.586 1.00 0.00 H new ATOM 0 HA HIS A 101 -0.442 -16.542 4.123 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -1.141 -13.719 5.016 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.816 -15.203 5.658 1.00 0.00 H new ATOM 0 HD1 HIS A 101 -0.008 -16.854 6.887 1.00 0.00 H new ATOM 0 HD2 HIS A 101 1.131 -12.867 6.293 1.00 0.00 H new ATOM 0 HE1 HIS A 101 1.944 -16.422 8.460 1.00 0.00 H new ATOM 1443 N LYS A 102 -2.142 -16.433 2.325 1.00 0.00 N ATOM 1444 CA LYS A 102 -3.237 -16.421 1.362 1.00 0.00 C ATOM 1445 C LYS A 102 -4.585 -16.516 2.069 1.00 0.00 C ATOM 1446 O LYS A 102 -5.543 -17.066 1.527 1.00 0.00 O ATOM 1447 CB LYS A 102 -3.085 -17.579 0.373 1.00 0.00 C ATOM 1448 CG LYS A 102 -2.008 -17.349 -0.673 1.00 0.00 C ATOM 1449 CD LYS A 102 -2.015 -18.440 -1.730 1.00 0.00 C ATOM 1450 CE LYS A 102 -3.177 -18.271 -2.698 1.00 0.00 C ATOM 1451 NZ LYS A 102 -4.394 -18.991 -2.233 1.00 0.00 N ATOM 0 H LYS A 102 -1.727 -17.352 2.480 1.00 0.00 H new ATOM 0 HA LYS A 102 -3.199 -15.478 0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 102 -2.854 -18.490 0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 102 -4.038 -17.744 -0.129 1.00 0.00 H new ATOM 0 HG2 LYS A 102 -2.162 -16.380 -1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 102 -1.032 -17.316 -0.190 1.00 0.00 H new ATOM 0 HD2 LYS A 102 -1.075 -18.420 -2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 102 -2.081 -19.415 -1.247 1.00 0.00 H new ATOM 0 HE2 LYS A 102 -3.403 -17.211 -2.812 1.00 0.00 H new ATOM 0 HE3 LYS A 102 -2.888 -18.643 -3.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 102 -4.651 -19.722 -2.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 102 -4.203 -19.438 -1.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 102 -5.180 -18.317 -2.134 1.00 0.00 H new ATOM 1465 N MET A 103 -4.652 -15.974 3.281 1.00 0.00 N ATOM 1466 CA MET A 103 -5.884 -15.996 4.060 1.00 0.00 C ATOM 1467 C MET A 103 -6.672 -14.704 3.867 1.00 0.00 C ATOM 1468 O MET A 103 -7.828 -14.602 4.279 1.00 0.00 O ATOM 1469 CB MET A 103 -5.571 -16.199 5.544 1.00 0.00 C ATOM 1470 CG MET A 103 -5.026 -17.581 5.866 1.00 0.00 C ATOM 1471 SD MET A 103 -6.108 -18.905 5.294 1.00 0.00 S ATOM 1472 CE MET A 103 -7.714 -18.242 5.729 1.00 0.00 C ATOM 0 H MET A 103 -3.868 -15.515 3.744 1.00 0.00 H new ATOM 0 HA MET A 103 -6.493 -16.829 3.707 1.00 0.00 H new ATOM 0 HB2 MET A 103 -4.846 -15.449 5.860 1.00 0.00 H new ATOM 0 HB3 MET A 103 -6.478 -16.031 6.125 1.00 0.00 H new ATOM 0 HG2 MET A 103 -4.044 -17.696 5.407 1.00 0.00 H new ATOM 0 HG3 MET A 103 -4.887 -17.671 6.943 1.00 0.00 H new ATOM 0 HE1 MET A 103 -8.438 -19.054 5.793 1.00 0.00 H new ATOM 0 HE2 MET A 103 -7.650 -17.736 6.693 1.00 0.00 H new ATOM 0 HE3 MET A 103 -8.033 -17.531 4.967 1.00 0.00 H new ATOM 1482 N LEU A 104 -6.040 -13.719 3.239 1.00 0.00 N ATOM 1483 CA LEU A 104 -6.682 -12.433 2.991 1.00 0.00 C ATOM 1484 C LEU A 104 -6.452 -11.976 1.554 1.00 0.00 C ATOM 1485 O LEU A 104 -5.324 -11.684 1.159 1.00 0.00 O ATOM 1486 CB LEU A 104 -6.150 -11.379 3.964 1.00 0.00 C ATOM 1487 CG LEU A 104 -4.629 -11.299 4.101 1.00 0.00 C ATOM 1488 CD1 LEU A 104 -4.203 -9.898 4.510 1.00 0.00 C ATOM 1489 CD2 LEU A 104 -4.129 -12.326 5.106 1.00 0.00 C ATOM 0 H LEU A 104 -5.083 -13.786 2.892 1.00 0.00 H new ATOM 0 HA LEU A 104 -7.754 -12.555 3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -6.518 -10.403 3.648 1.00 0.00 H new ATOM 0 HB3 LEU A 104 -6.574 -11.576 4.949 1.00 0.00 H new ATOM 0 HG LEU A 104 -4.184 -11.523 3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -3.118 -9.860 4.603 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -4.528 -9.184 3.754 1.00 0.00 H new ATOM 0 HD13 LEU A 104 -4.658 -9.644 5.468 1.00 0.00 H new ATOM 0 HD21 LEU A 104 -3.045 -12.254 5.190 1.00 0.00 H new ATOM 0 HD22 LEU A 104 -4.582 -12.134 6.079 1.00 0.00 H new ATOM 0 HD23 LEU A 104 -4.402 -13.326 4.770 1.00 0.00 H new ATOM 1501 N GLN A 105 -7.529 -11.917 0.778 1.00 0.00 N ATOM 1502 CA GLN A 105 -7.444 -11.495 -0.615 1.00 0.00 C ATOM 1503 C GLN A 105 -8.337 -10.285 -0.873 1.00 0.00 C ATOM 1504 O GLN A 105 -9.427 -10.176 -0.314 1.00 0.00 O ATOM 1505 CB GLN A 105 -7.841 -12.644 -1.544 1.00 0.00 C ATOM 1506 CG GLN A 105 -7.387 -14.008 -1.051 1.00 0.00 C ATOM 1507 CD GLN A 105 -8.408 -14.673 -0.148 1.00 0.00 C ATOM 1508 OE1 GLN A 105 -9.207 -14.000 0.504 1.00 0.00 O ATOM 1509 NE2 GLN A 105 -8.387 -16.000 -0.107 1.00 0.00 N ATOM 0 H GLN A 105 -8.470 -12.156 1.090 1.00 0.00 H new ATOM 0 HA GLN A 105 -6.411 -11.212 -0.820 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -8.925 -12.650 -1.658 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -7.418 -12.464 -2.532 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -7.191 -14.653 -1.908 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -6.446 -13.900 -0.511 1.00 0.00 H new ATOM 0 HE21 GLN A 105 -7.707 -16.517 -0.665 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -9.051 -16.503 0.482 1.00 0.00 H new ATOM 1518 N GLY A 106 -7.866 -9.379 -1.724 1.00 0.00 N ATOM 1519 CA GLY A 106 -8.634 -8.189 -2.041 1.00 0.00 C ATOM 1520 C GLY A 106 -7.883 -7.240 -2.953 1.00 0.00 C ATOM 1521 O GLY A 106 -7.161 -7.673 -3.851 1.00 0.00 O ATOM 0 H GLY A 106 -6.966 -9.448 -2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 106 -9.570 -8.481 -2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 106 -8.894 -7.671 -1.118 1.00 0.00 H new ATOM 1525 N ILE A 107 -8.056 -5.942 -2.725 1.00 0.00 N ATOM 1526 CA ILE A 107 -7.389 -4.930 -3.535 1.00 0.00 C ATOM 1527 C ILE A 107 -6.714 -3.881 -2.657 1.00 0.00 C ATOM 1528 O ILE A 107 -6.959 -3.813 -1.452 1.00 0.00 O ATOM 1529 CB ILE A 107 -8.377 -4.229 -4.486 1.00 0.00 C ATOM 1530 CG1 ILE A 107 -9.591 -3.717 -3.708 1.00 0.00 C ATOM 1531 CG2 ILE A 107 -8.811 -5.179 -5.592 1.00 0.00 C ATOM 1532 CD1 ILE A 107 -10.449 -2.752 -4.496 1.00 0.00 C ATOM 0 H ILE A 107 -8.652 -5.567 -1.987 1.00 0.00 H new ATOM 0 HA ILE A 107 -6.633 -5.447 -4.126 1.00 0.00 H new ATOM 0 HB ILE A 107 -7.876 -3.376 -4.943 1.00 0.00 H new ATOM 0 HG12 ILE A 107 -10.201 -4.567 -3.402 1.00 0.00 H new ATOM 0 HG13 ILE A 107 -9.248 -3.226 -2.797 1.00 0.00 H new ATOM 0 HG21 ILE A 107 -9.509 -4.669 -6.256 1.00 0.00 H new ATOM 0 HG22 ILE A 107 -7.938 -5.499 -6.160 1.00 0.00 H new ATOM 0 HG23 ILE A 107 -9.298 -6.050 -5.153 1.00 0.00 H new ATOM 0 HD11 ILE A 107 -11.291 -2.430 -3.883 1.00 0.00 H new ATOM 0 HD12 ILE A 107 -9.854 -1.884 -4.780 1.00 0.00 H new ATOM 0 HD13 ILE A 107 -10.821 -3.246 -5.394 1.00 0.00 H new ATOM 1544 N PHE A 108 -5.865 -3.062 -3.269 1.00 0.00 N ATOM 1545 CA PHE A 108 -5.156 -2.015 -2.544 1.00 0.00 C ATOM 1546 C PHE A 108 -4.665 -0.930 -3.498 1.00 0.00 C ATOM 1547 O PHE A 108 -4.565 -1.131 -4.709 1.00 0.00 O ATOM 1548 CB PHE A 108 -3.972 -2.608 -1.777 1.00 0.00 C ATOM 1549 CG PHE A 108 -3.388 -3.830 -2.427 1.00 0.00 C ATOM 1550 CD1 PHE A 108 -3.942 -5.080 -2.207 1.00 0.00 C ATOM 1551 CD2 PHE A 108 -2.285 -3.727 -3.259 1.00 0.00 C ATOM 1552 CE1 PHE A 108 -3.406 -6.206 -2.804 1.00 0.00 C ATOM 1553 CE2 PHE A 108 -1.744 -4.849 -3.859 1.00 0.00 C ATOM 1554 CZ PHE A 108 -2.306 -6.090 -3.631 1.00 0.00 C ATOM 0 H PHE A 108 -5.651 -3.104 -4.266 1.00 0.00 H new ATOM 0 HA PHE A 108 -5.851 -1.565 -1.835 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -3.194 -1.850 -1.682 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -4.294 -2.862 -0.767 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -4.803 -5.176 -1.562 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -1.843 -2.759 -3.441 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -3.847 -7.175 -2.624 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -0.883 -4.755 -4.505 1.00 0.00 H new ATOM 0 HZ PHE A 108 -1.886 -6.968 -4.099 1.00 0.00 H new ATOM 1564 N PRO A 109 -4.351 0.249 -2.941 1.00 0.00 N ATOM 1565 CA PRO A 109 -3.865 1.390 -3.723 1.00 0.00 C ATOM 1566 C PRO A 109 -2.460 1.162 -4.269 1.00 0.00 C ATOM 1567 O PRO A 109 -1.572 0.699 -3.553 1.00 0.00 O ATOM 1568 CB PRO A 109 -3.867 2.539 -2.712 1.00 0.00 C ATOM 1569 CG PRO A 109 -3.730 1.877 -1.385 1.00 0.00 C ATOM 1570 CD PRO A 109 -4.445 0.559 -1.504 1.00 0.00 C ATOM 0 HA PRO A 109 -4.484 1.576 -4.601 1.00 0.00 H new ATOM 0 HB2 PRO A 109 -3.044 3.230 -2.896 1.00 0.00 H new ATOM 0 HB3 PRO A 109 -4.789 3.118 -2.772 1.00 0.00 H new ATOM 0 HG2 PRO A 109 -2.681 1.730 -1.129 1.00 0.00 H new ATOM 0 HG3 PRO A 109 -4.168 2.489 -0.597 1.00 0.00 H new ATOM 0 HD2 PRO A 109 -3.972 -0.211 -0.895 1.00 0.00 H new ATOM 0 HD3 PRO A 109 -5.482 0.633 -1.176 1.00 0.00 H new ATOM 1578 N LYS A 110 -2.264 1.492 -5.541 1.00 0.00 N ATOM 1579 CA LYS A 110 -0.965 1.325 -6.184 1.00 0.00 C ATOM 1580 C LYS A 110 0.069 2.266 -5.573 1.00 0.00 C ATOM 1581 O LYS A 110 1.269 1.998 -5.620 1.00 0.00 O ATOM 1582 CB LYS A 110 -1.081 1.585 -7.688 1.00 0.00 C ATOM 1583 CG LYS A 110 -2.230 0.841 -8.347 1.00 0.00 C ATOM 1584 CD LYS A 110 -2.635 1.492 -9.659 1.00 0.00 C ATOM 1585 CE LYS A 110 -1.785 0.990 -10.816 1.00 0.00 C ATOM 1586 NZ LYS A 110 -0.563 1.819 -11.007 1.00 0.00 N ATOM 0 H LYS A 110 -2.988 1.877 -6.148 1.00 0.00 H new ATOM 0 HA LYS A 110 -0.636 0.298 -6.023 1.00 0.00 H new ATOM 0 HB2 LYS A 110 -1.209 2.655 -7.855 1.00 0.00 H new ATOM 0 HB3 LYS A 110 -0.148 1.296 -8.171 1.00 0.00 H new ATOM 0 HG2 LYS A 110 -1.939 -0.194 -8.528 1.00 0.00 H new ATOM 0 HG3 LYS A 110 -3.085 0.818 -7.672 1.00 0.00 H new ATOM 0 HD2 LYS A 110 -3.686 1.283 -9.861 1.00 0.00 H new ATOM 0 HD3 LYS A 110 -2.535 2.574 -9.575 1.00 0.00 H new ATOM 0 HE2 LYS A 110 -1.497 -0.045 -10.632 1.00 0.00 H new ATOM 0 HE3 LYS A 110 -2.376 0.999 -11.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 110 -0.501 2.123 -12.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 110 -0.611 2.656 -10.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 110 0.278 1.258 -10.764 1.00 0.00 H new ATOM 1600 N SER A 111 -0.406 3.367 -4.999 1.00 0.00 N ATOM 1601 CA SER A 111 0.478 4.348 -4.380 1.00 0.00 C ATOM 1602 C SER A 111 1.143 3.771 -3.134 1.00 0.00 C ATOM 1603 O SER A 111 2.075 4.359 -2.585 1.00 0.00 O ATOM 1604 CB SER A 111 -0.303 5.612 -4.017 1.00 0.00 C ATOM 1605 OG SER A 111 -1.373 5.315 -3.136 1.00 0.00 O ATOM 0 H SER A 111 -1.397 3.602 -4.950 1.00 0.00 H new ATOM 0 HA SER A 111 1.256 4.604 -5.099 1.00 0.00 H new ATOM 0 HB2 SER A 111 0.366 6.335 -3.551 1.00 0.00 H new ATOM 0 HB3 SER A 111 -0.692 6.076 -4.923 1.00 0.00 H new ATOM 0 HG SER A 111 -1.856 6.140 -2.918 1.00 0.00 H new ATOM 1611 N PHE A 112 0.656 2.616 -2.692 1.00 0.00 N ATOM 1612 CA PHE A 112 1.201 1.958 -1.510 1.00 0.00 C ATOM 1613 C PHE A 112 2.073 0.769 -1.903 1.00 0.00 C ATOM 1614 O PHE A 112 2.920 0.325 -1.127 1.00 0.00 O ATOM 1615 CB PHE A 112 0.069 1.494 -0.592 1.00 0.00 C ATOM 1616 CG PHE A 112 -0.441 2.570 0.323 1.00 0.00 C ATOM 1617 CD1 PHE A 112 -0.921 3.764 -0.191 1.00 0.00 C ATOM 1618 CD2 PHE A 112 -0.441 2.388 1.696 1.00 0.00 C ATOM 1619 CE1 PHE A 112 -1.390 4.757 0.649 1.00 0.00 C ATOM 1620 CE2 PHE A 112 -0.910 3.377 2.541 1.00 0.00 C ATOM 1621 CZ PHE A 112 -1.386 4.563 2.016 1.00 0.00 C ATOM 0 H PHE A 112 -0.115 2.116 -3.135 1.00 0.00 H new ATOM 0 HA PHE A 112 1.820 2.679 -0.976 1.00 0.00 H new ATOM 0 HB2 PHE A 112 -0.756 1.127 -1.203 1.00 0.00 H new ATOM 0 HB3 PHE A 112 0.420 0.654 0.008 1.00 0.00 H new ATOM 0 HD1 PHE A 112 -0.929 3.921 -1.260 1.00 0.00 H new ATOM 0 HD2 PHE A 112 -0.070 1.463 2.112 1.00 0.00 H new ATOM 0 HE1 PHE A 112 -1.759 5.684 0.236 1.00 0.00 H new ATOM 0 HE2 PHE A 112 -0.904 3.223 3.610 1.00 0.00 H new ATOM 0 HZ PHE A 112 -1.754 5.337 2.673 1.00 0.00 H new ATOM 1631 N ILE A 113 1.859 0.260 -3.111 1.00 0.00 N ATOM 1632 CA ILE A 113 2.625 -0.877 -3.606 1.00 0.00 C ATOM 1633 C ILE A 113 3.833 -0.415 -4.415 1.00 0.00 C ATOM 1634 O ILE A 113 3.721 0.458 -5.275 1.00 0.00 O ATOM 1635 CB ILE A 113 1.759 -1.801 -4.482 1.00 0.00 C ATOM 1636 CG1 ILE A 113 0.515 -2.250 -3.712 1.00 0.00 C ATOM 1637 CG2 ILE A 113 2.567 -3.006 -4.942 1.00 0.00 C ATOM 1638 CD1 ILE A 113 0.831 -2.983 -2.427 1.00 0.00 C ATOM 0 H ILE A 113 1.162 0.616 -3.765 1.00 0.00 H new ATOM 0 HA ILE A 113 2.966 -1.432 -2.732 1.00 0.00 H new ATOM 0 HB ILE A 113 1.438 -1.246 -5.363 1.00 0.00 H new ATOM 0 HG12 ILE A 113 -0.095 -1.376 -3.482 1.00 0.00 H new ATOM 0 HG13 ILE A 113 -0.084 -2.897 -4.352 1.00 0.00 H new ATOM 0 HG21 ILE A 113 1.941 -3.649 -5.560 1.00 0.00 H new ATOM 0 HG22 ILE A 113 3.425 -2.668 -5.523 1.00 0.00 H new ATOM 0 HG23 ILE A 113 2.914 -3.564 -4.073 1.00 0.00 H new ATOM 0 HD11 ILE A 113 -0.098 -3.271 -1.935 1.00 0.00 H new ATOM 0 HD12 ILE A 113 1.415 -3.876 -2.651 1.00 0.00 H new ATOM 0 HD13 ILE A 113 1.404 -2.331 -1.768 1.00 0.00 H new ATOM 1650 N HIS A 114 4.989 -1.008 -4.133 1.00 0.00 N ATOM 1651 CA HIS A 114 6.219 -0.660 -4.835 1.00 0.00 C ATOM 1652 C HIS A 114 6.592 -1.740 -5.846 1.00 0.00 C ATOM 1653 O HIS A 114 7.106 -2.796 -5.478 1.00 0.00 O ATOM 1654 CB HIS A 114 7.361 -0.461 -3.839 1.00 0.00 C ATOM 1655 CG HIS A 114 8.624 0.040 -4.469 1.00 0.00 C ATOM 1656 ND1 HIS A 114 8.697 1.225 -5.172 1.00 0.00 N ATOM 1657 CD2 HIS A 114 9.870 -0.489 -4.498 1.00 0.00 C ATOM 1658 CE1 HIS A 114 9.932 1.401 -5.607 1.00 0.00 C ATOM 1659 NE2 HIS A 114 10.663 0.376 -5.211 1.00 0.00 N ATOM 0 H HIS A 114 5.099 -1.732 -3.423 1.00 0.00 H new ATOM 0 HA HIS A 114 6.050 0.273 -5.373 1.00 0.00 H new ATOM 0 HB2 HIS A 114 7.043 0.244 -3.071 1.00 0.00 H new ATOM 0 HB3 HIS A 114 7.565 -1.408 -3.339 1.00 0.00 H new ATOM 0 HD2 HIS A 114 10.182 -1.418 -4.045 1.00 0.00 H new ATOM 0 HE1 HIS A 114 10.284 2.241 -6.188 1.00 0.00 H new ATOM 0 HE2 HIS A 114 11.656 0.247 -5.403 1.00 0.00 H new ATOM 1668 N ILE A 115 6.328 -1.468 -7.120 1.00 0.00 N ATOM 1669 CA ILE A 115 6.637 -2.416 -8.183 1.00 0.00 C ATOM 1670 C ILE A 115 8.143 -2.609 -8.327 1.00 0.00 C ATOM 1671 O ILE A 115 8.839 -1.757 -8.880 1.00 0.00 O ATOM 1672 CB ILE A 115 6.058 -1.956 -9.534 1.00 0.00 C ATOM 1673 CG1 ILE A 115 4.539 -1.798 -9.435 1.00 0.00 C ATOM 1674 CG2 ILE A 115 6.423 -2.944 -10.631 1.00 0.00 C ATOM 1675 CD1 ILE A 115 3.811 -3.103 -9.198 1.00 0.00 C ATOM 0 H ILE A 115 5.901 -0.599 -7.441 1.00 0.00 H new ATOM 0 HA ILE A 115 6.177 -3.364 -7.904 1.00 0.00 H new ATOM 0 HB ILE A 115 6.490 -0.988 -9.787 1.00 0.00 H new ATOM 0 HG12 ILE A 115 4.305 -1.108 -8.624 1.00 0.00 H new ATOM 0 HG13 ILE A 115 4.168 -1.346 -10.355 1.00 0.00 H new ATOM 0 HG21 ILE A 115 6.007 -2.605 -11.579 1.00 0.00 H new ATOM 0 HG22 ILE A 115 7.508 -3.011 -10.714 1.00 0.00 H new ATOM 0 HG23 ILE A 115 6.017 -3.925 -10.387 1.00 0.00 H new ATOM 0 HD11 ILE A 115 2.739 -2.916 -9.138 1.00 0.00 H new ATOM 0 HD12 ILE A 115 4.015 -3.788 -10.021 1.00 0.00 H new ATOM 0 HD13 ILE A 115 4.154 -3.547 -8.263 1.00 0.00 H new ATOM 1687 N LYS A 116 8.640 -3.736 -7.828 1.00 0.00 N ATOM 1688 CA LYS A 116 10.063 -4.045 -7.904 1.00 0.00 C ATOM 1689 C LYS A 116 10.380 -4.843 -9.164 1.00 0.00 C ATOM 1690 O LYS A 116 10.392 -6.073 -9.143 1.00 0.00 O ATOM 1691 CB LYS A 116 10.502 -4.830 -6.666 1.00 0.00 C ATOM 1692 CG LYS A 116 10.278 -4.084 -5.362 1.00 0.00 C ATOM 1693 CD LYS A 116 10.647 -4.938 -4.160 1.00 0.00 C ATOM 1694 CE LYS A 116 12.140 -5.229 -4.122 1.00 0.00 C ATOM 1695 NZ LYS A 116 12.511 -6.344 -5.037 1.00 0.00 N ATOM 0 H LYS A 116 8.078 -4.451 -7.366 1.00 0.00 H new ATOM 0 HA LYS A 116 10.612 -3.104 -7.944 1.00 0.00 H new ATOM 0 HB2 LYS A 116 9.958 -5.774 -6.633 1.00 0.00 H new ATOM 0 HB3 LYS A 116 11.560 -5.075 -6.758 1.00 0.00 H new ATOM 0 HG2 LYS A 116 10.873 -3.171 -5.357 1.00 0.00 H new ATOM 0 HG3 LYS A 116 9.233 -3.783 -5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 116 10.351 -4.427 -3.244 1.00 0.00 H new ATOM 0 HD3 LYS A 116 10.093 -5.876 -4.195 1.00 0.00 H new ATOM 0 HE2 LYS A 116 12.692 -4.331 -4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 116 12.435 -5.481 -3.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 13.118 -7.020 -4.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 11.650 -6.828 -5.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 13.024 -5.964 -5.858 1.00 0.00 H new