USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 557 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 33 TYR OH : rot 157:sc= 2.32 USER MOD Set 1.2: A 70 LYS NZ :NH3+ -158:sc= 2.34 (180deg=0.905) USER MOD Set 2.1: A 1 ALA N :NH3+ 151:sc= 2.21 (180deg=1.04) USER MOD Set 2.2: A 56 HIS : no HE2:sc= 0.515 K(o=2.7,f=-14!) USER MOD Set 3.1: A 52 SER OG : rot -10:sc= 2.11 USER MOD Set 3.2: A 55 TYR OH : rot 52:sc= 1.23 USER MOD Set 4.1: A 24 CYS SG : rot 47:sc= -0.11 USER MOD Set 4.2: A 26 HIS : no HE2:sc= 0.962 K(o=0.85,f=-6.4!) USER MOD Set 5.1: A 12 LYS NZ :NH3+ -169:sc= 2.45 (180deg=2.33) USER MOD Set 5.2: A 15 SER OG : rot -42:sc= 1.94 USER MOD Single : A 2 TYR OH : rot 126:sc= 1.23 USER MOD Single : A 5 THR OG1 : rot -56:sc= 1.25 USER MOD Single : A 11 THR OG1 : rot 60:sc= 0.954 USER MOD Single : A 31 GLN :FLIP amide:sc= 0.571 F(o=-0.37,f=0.57) USER MOD Single : A 32 TYR OH : rot -49:sc= 1.19 USER MOD Single : A 65 LYS NZ :NH3+ -173:sc= 2.42 (180deg=2.23) USER MOD Single : A 66 SER OG : rot -102:sc= 1.16 USER MOD Single : A 67 TYR OH : rot -134:sc= 1.25 USER MOD Single : A 69 GLN : amide:sc= 1.39 K(o=1.4,f=-6.6!) USER MOD Single : A 71 ASN : amide:sc= -1.58 K(o=-1.6,f=-4.6!) USER MOD Single : A 76 LYS NZ :NH3+ 159:sc= -0.135! (180deg=-2.92!) USER MOD Single : A 77 LYS NZ :NH3+ 160:sc= 0.392! (180deg=-0.151!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.871 -4.239 9.408 1.00 0.00 N ATOM 2 CA ALA A 1 -0.861 -3.856 8.406 1.00 0.00 C ATOM 3 C ALA A 1 -1.547 -3.392 7.122 1.00 0.00 C ATOM 4 O ALA A 1 -2.335 -4.158 6.571 1.00 0.00 O ATOM 5 CB ALA A 1 0.167 -2.867 8.923 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.479 -4.971 10.034 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.134 -3.406 9.972 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.714 -4.611 8.926 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.276 -4.746 8.175 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.877 -2.632 8.130 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.335 -1.954 9.242 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.699 -3.303 9.769 1.00 0.00 H new ATOM 12 N TYR A 2 -1.310 -2.155 6.672 1.00 0.00 N ATOM 13 CA TYR A 2 -2.019 -1.574 5.539 1.00 0.00 C ATOM 14 C TYR A 2 -1.248 -1.861 4.256 1.00 0.00 C ATOM 15 O TYR A 2 -0.019 -1.836 4.259 1.00 0.00 O ATOM 16 CB TYR A 2 -2.254 -0.081 5.774 1.00 0.00 C ATOM 17 CG TYR A 2 -3.184 0.183 6.943 1.00 0.00 C ATOM 18 CD1 TYR A 2 -4.567 -0.025 6.796 1.00 0.00 C ATOM 19 CD2 TYR A 2 -2.664 0.508 8.207 1.00 0.00 C ATOM 20 CE1 TYR A 2 -5.414 0.035 7.917 1.00 0.00 C ATOM 21 CE2 TYR A 2 -3.523 0.611 9.312 1.00 0.00 C ATOM 22 CZ TYR A 2 -4.880 0.282 9.188 1.00 0.00 C ATOM 23 OH TYR A 2 -5.647 0.125 10.303 1.00 0.00 O ATOM 0 H TYR A 2 -0.618 -1.531 7.088 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.003 -2.031 5.434 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -1.298 0.410 5.956 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.674 0.364 4.872 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.980 -0.231 5.820 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -1.604 0.678 8.328 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -6.478 -0.110 7.798 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -3.136 0.946 10.263 1.00 0.00 H new ATOM 0 HH TYR A 2 -5.195 -0.479 10.928 1.00 0.00 H new ATOM 33 N VAL A 3 -1.966 -2.213 3.187 1.00 0.00 N ATOM 34 CA VAL A 3 -1.380 -2.814 1.999 1.00 0.00 C ATOM 35 C VAL A 3 -1.991 -2.199 0.747 1.00 0.00 C ATOM 36 O VAL A 3 -3.041 -1.567 0.794 1.00 0.00 O ATOM 37 CB VAL A 3 -1.587 -4.339 2.029 1.00 0.00 C ATOM 38 CG1 VAL A 3 -0.412 -5.041 1.340 1.00 0.00 C ATOM 39 CG2 VAL A 3 -1.737 -4.921 3.442 1.00 0.00 C ATOM 0 H VAL A 3 -2.976 -2.086 3.126 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.308 -2.616 1.983 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.525 -4.518 1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.567 -6.120 1.366 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.346 -4.709 0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.514 -4.795 1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.879 -6.000 3.378 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.839 -4.707 4.021 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.600 -4.470 3.932 1.00 0.00 H new ATOM 49 N ILE A 4 -1.313 -2.362 -0.385 1.00 0.00 N ATOM 50 CA ILE A 4 -1.755 -1.792 -1.643 1.00 0.00 C ATOM 51 C ILE A 4 -2.967 -2.551 -2.197 1.00 0.00 C ATOM 52 O ILE A 4 -3.177 -3.715 -1.859 1.00 0.00 O ATOM 53 CB ILE A 4 -0.560 -1.835 -2.620 1.00 0.00 C ATOM 54 CG1 ILE A 4 -0.599 -0.650 -3.598 1.00 0.00 C ATOM 55 CG2 ILE A 4 -0.510 -3.158 -3.381 1.00 0.00 C ATOM 56 CD1 ILE A 4 -0.145 0.651 -2.926 1.00 0.00 C ATOM 0 H ILE A 4 -0.444 -2.892 -0.451 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.080 -0.761 -1.501 1.00 0.00 H new ATOM 0 HB ILE A 4 0.349 -1.755 -2.024 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.043 -0.862 -4.453 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.612 -0.528 -3.982 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.343 -3.155 -4.060 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.408 -3.981 -2.674 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.429 -3.283 -3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.186 1.467 -3.648 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.803 0.876 -2.087 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.877 0.537 -2.565 1.00 0.00 H new ATOM 68 N THR A 5 -3.696 -1.938 -3.135 1.00 0.00 N ATOM 69 CA THR A 5 -4.476 -2.659 -4.126 1.00 0.00 C ATOM 70 C THR A 5 -4.272 -2.033 -5.503 1.00 0.00 C ATOM 71 O THR A 5 -3.819 -0.895 -5.637 1.00 0.00 O ATOM 72 CB THR A 5 -5.974 -2.681 -3.788 1.00 0.00 C ATOM 73 OG1 THR A 5 -6.495 -1.382 -3.640 1.00 0.00 O ATOM 74 CG2 THR A 5 -6.268 -3.477 -2.526 1.00 0.00 C ATOM 0 H THR A 5 -3.757 -0.924 -3.222 1.00 0.00 H new ATOM 0 HA THR A 5 -4.124 -3.690 -4.126 1.00 0.00 H new ATOM 0 HB THR A 5 -6.460 -3.170 -4.632 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.986 -0.901 -2.954 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.340 -3.463 -2.329 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.937 -4.507 -2.660 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.738 -3.032 -1.684 1.00 0.00 H new ATOM 82 N GLU A 6 -4.658 -2.817 -6.510 1.00 0.00 N ATOM 83 CA GLU A 6 -4.923 -2.454 -7.892 1.00 0.00 C ATOM 84 C GLU A 6 -4.988 -0.938 -8.191 1.00 0.00 C ATOM 85 O GLU A 6 -4.120 -0.453 -8.905 1.00 0.00 O ATOM 86 CB GLU A 6 -6.144 -3.261 -8.326 1.00 0.00 C ATOM 87 CG GLU A 6 -6.554 -3.094 -9.792 1.00 0.00 C ATOM 88 CD GLU A 6 -5.849 -4.091 -10.709 1.00 0.00 C ATOM 89 OE1 GLU A 6 -4.776 -4.594 -10.304 1.00 0.00 O ATOM 90 OE2 GLU A 6 -6.404 -4.343 -11.796 1.00 0.00 O ATOM 0 H GLU A 6 -4.805 -3.815 -6.358 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.064 -2.717 -8.509 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.946 -4.317 -8.140 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.988 -2.979 -7.696 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.633 -3.221 -9.882 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.325 -2.079 -10.118 1.00 0.00 H new ATOM 97 N PRO A 7 -5.961 -0.142 -7.715 1.00 0.00 N ATOM 98 CA PRO A 7 -6.116 1.232 -8.190 1.00 0.00 C ATOM 99 C PRO A 7 -4.895 2.173 -8.110 1.00 0.00 C ATOM 100 O PRO A 7 -4.953 3.252 -8.695 1.00 0.00 O ATOM 101 CB PRO A 7 -7.345 1.809 -7.478 1.00 0.00 C ATOM 102 CG PRO A 7 -7.769 0.748 -6.461 1.00 0.00 C ATOM 103 CD PRO A 7 -7.141 -0.544 -6.971 1.00 0.00 C ATOM 0 HA PRO A 7 -6.239 1.173 -9.271 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.106 2.751 -6.985 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.147 2.015 -8.186 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.414 0.994 -5.460 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.854 0.666 -6.403 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.876 -1.203 -6.144 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.836 -1.093 -7.606 1.00 0.00 H new ATOM 111 N CYS A 8 -3.800 1.814 -7.428 1.00 0.00 N ATOM 112 CA CYS A 8 -2.564 2.597 -7.460 1.00 0.00 C ATOM 113 C CYS A 8 -1.852 2.534 -8.833 1.00 0.00 C ATOM 114 O CYS A 8 -1.174 3.497 -9.204 1.00 0.00 O ATOM 115 CB CYS A 8 -1.656 2.134 -6.343 1.00 0.00 C ATOM 116 SG CYS A 8 -0.080 3.022 -6.162 1.00 0.00 S ATOM 0 H CYS A 8 -3.748 0.979 -6.844 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.821 3.646 -7.310 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.203 2.213 -5.403 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.437 1.077 -6.496 1.00 0.00 H new ATOM 121 N ILE A 9 -1.978 1.421 -9.588 1.00 0.00 N ATOM 122 CA ILE A 9 -1.157 1.108 -10.761 1.00 0.00 C ATOM 123 C ILE A 9 -0.978 2.352 -11.648 1.00 0.00 C ATOM 124 O ILE A 9 -1.962 2.932 -12.108 1.00 0.00 O ATOM 125 CB ILE A 9 -1.812 -0.034 -11.568 1.00 0.00 C ATOM 126 CG1 ILE A 9 -2.163 -1.318 -10.785 1.00 0.00 C ATOM 127 CG2 ILE A 9 -0.985 -0.380 -12.817 1.00 0.00 C ATOM 128 CD1 ILE A 9 -1.255 -2.531 -10.863 1.00 0.00 C ATOM 0 H ILE A 9 -2.673 0.702 -9.387 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.172 0.787 -10.422 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.778 0.383 -11.854 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.246 -1.043 -9.733 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.154 -1.634 -11.110 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.472 -1.187 -13.364 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.909 0.498 -13.458 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.014 -0.697 -12.516 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.665 -3.332 -10.248 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.185 -2.867 -11.898 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.262 -2.266 -10.499 1.00 0.00 H new ATOM 140 N GLY A 10 0.271 2.768 -11.866 1.00 0.00 N ATOM 141 CA GLY A 10 0.685 3.868 -12.726 1.00 0.00 C ATOM 142 C GLY A 10 -0.097 5.169 -12.536 1.00 0.00 C ATOM 143 O GLY A 10 -0.160 5.972 -13.466 1.00 0.00 O ATOM 0 H GLY A 10 1.067 2.315 -11.417 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.742 4.068 -12.550 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.589 3.553 -13.765 1.00 0.00 H new ATOM 147 N THR A 11 -0.687 5.400 -11.359 1.00 0.00 N ATOM 148 CA THR A 11 -1.552 6.547 -11.135 1.00 0.00 C ATOM 149 C THR A 11 -0.806 7.621 -10.340 1.00 0.00 C ATOM 150 O THR A 11 -0.297 7.350 -9.257 1.00 0.00 O ATOM 151 CB THR A 11 -2.844 6.084 -10.446 1.00 0.00 C ATOM 152 OG1 THR A 11 -3.461 5.096 -11.246 1.00 0.00 O ATOM 153 CG2 THR A 11 -3.860 7.222 -10.306 1.00 0.00 C ATOM 0 H THR A 11 -0.575 4.797 -10.544 1.00 0.00 H new ATOM 0 HA THR A 11 -1.833 7.001 -12.085 1.00 0.00 H new ATOM 0 HB THR A 11 -2.568 5.715 -9.458 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.854 4.334 -11.351 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.758 6.849 -9.813 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.427 8.026 -9.711 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.119 7.602 -11.294 1.00 0.00 H new ATOM 161 N LYS A 12 -0.806 8.851 -10.869 1.00 0.00 N ATOM 162 CA LYS A 12 -0.387 10.083 -10.206 1.00 0.00 C ATOM 163 C LYS A 12 1.073 10.079 -9.707 1.00 0.00 C ATOM 164 O LYS A 12 1.929 9.403 -10.273 1.00 0.00 O ATOM 165 CB LYS A 12 -1.435 10.517 -9.160 1.00 0.00 C ATOM 166 CG LYS A 12 -1.453 9.646 -7.893 1.00 0.00 C ATOM 167 CD LYS A 12 -2.023 10.402 -6.686 1.00 0.00 C ATOM 168 CE LYS A 12 -1.560 9.752 -5.376 1.00 0.00 C ATOM 169 NZ LYS A 12 -0.097 9.844 -5.181 1.00 0.00 N ATOM 0 H LYS A 12 -1.117 9.018 -11.826 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.360 10.866 -10.964 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.242 11.551 -8.875 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.423 10.492 -9.619 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.049 8.752 -8.076 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.440 9.313 -7.667 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.700 11.443 -6.716 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.112 10.404 -6.732 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.065 10.232 -4.538 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.858 8.704 -5.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.186 9.236 -4.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.389 9.532 -6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.164 10.829 -4.973 1.00 0.00 H new ATOM 183 N ASP A 13 1.353 10.902 -8.689 1.00 0.00 N ATOM 184 CA ASP A 13 2.630 11.080 -8.017 1.00 0.00 C ATOM 185 C ASP A 13 2.734 10.085 -6.855 1.00 0.00 C ATOM 186 O ASP A 13 1.930 9.160 -6.750 1.00 0.00 O ATOM 187 CB ASP A 13 2.662 12.519 -7.466 1.00 0.00 C ATOM 188 CG ASP A 13 1.698 12.661 -6.291 1.00 0.00 C ATOM 189 OD1 ASP A 13 0.590 12.089 -6.408 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.096 13.241 -5.261 1.00 0.00 O ATOM 0 H ASP A 13 0.632 11.503 -8.289 1.00 0.00 H new ATOM 0 HA ASP A 13 3.460 10.909 -8.703 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.673 12.771 -7.147 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.392 13.223 -8.253 1.00 0.00 H new ATOM 195 N ALA A 14 3.671 10.329 -5.937 1.00 0.00 N ATOM 196 CA ALA A 14 3.870 9.522 -4.743 1.00 0.00 C ATOM 197 C ALA A 14 2.850 9.884 -3.652 1.00 0.00 C ATOM 198 O ALA A 14 1.844 9.190 -3.503 1.00 0.00 O ATOM 199 CB ALA A 14 5.323 9.672 -4.295 1.00 0.00 C ATOM 0 H ALA A 14 4.323 11.110 -6.009 1.00 0.00 H new ATOM 0 HA ALA A 14 3.692 8.469 -4.959 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.491 9.073 -3.400 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.986 9.331 -5.090 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.530 10.719 -4.075 1.00 0.00 H new ATOM 205 N SER A 15 3.066 10.953 -2.882 1.00 0.00 N ATOM 206 CA SER A 15 2.182 11.401 -1.807 1.00 0.00 C ATOM 207 C SER A 15 2.261 10.523 -0.552 1.00 0.00 C ATOM 208 O SER A 15 2.351 11.051 0.553 1.00 0.00 O ATOM 209 CB SER A 15 0.716 11.553 -2.248 1.00 0.00 C ATOM 210 OG SER A 15 0.556 11.894 -3.611 1.00 0.00 O ATOM 0 H SER A 15 3.887 11.548 -2.994 1.00 0.00 H new ATOM 0 HA SER A 15 2.559 12.391 -1.549 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.191 10.618 -2.054 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.241 12.319 -1.635 1.00 0.00 H new ATOM 0 HG SER A 15 1.217 12.574 -3.858 1.00 0.00 H new ATOM 216 N CYS A 16 2.130 9.199 -0.701 1.00 0.00 N ATOM 217 CA CYS A 16 1.956 8.271 0.411 1.00 0.00 C ATOM 218 C CYS A 16 3.271 7.871 1.096 1.00 0.00 C ATOM 219 O CYS A 16 3.269 7.575 2.290 1.00 0.00 O ATOM 220 CB CYS A 16 1.165 7.065 -0.035 1.00 0.00 C ATOM 221 SG CYS A 16 1.838 6.136 -1.439 1.00 0.00 S ATOM 0 H CYS A 16 2.143 8.741 -1.612 1.00 0.00 H new ATOM 0 HA CYS A 16 1.390 8.801 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.072 6.385 0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.158 7.393 -0.293 1.00 0.00 H new ATOM 226 N VAL A 17 4.407 7.859 0.396 1.00 0.00 N ATOM 227 CA VAL A 17 5.681 7.532 1.041 1.00 0.00 C ATOM 228 C VAL A 17 6.077 8.636 2.024 1.00 0.00 C ATOM 229 O VAL A 17 6.466 8.365 3.160 1.00 0.00 O ATOM 230 CB VAL A 17 6.779 7.211 0.007 1.00 0.00 C ATOM 231 CG1 VAL A 17 7.034 8.343 -0.986 1.00 0.00 C ATOM 232 CG2 VAL A 17 8.104 6.856 0.693 1.00 0.00 C ATOM 0 H VAL A 17 4.472 8.068 -0.600 1.00 0.00 H new ATOM 0 HA VAL A 17 5.556 6.618 1.622 1.00 0.00 H new ATOM 0 HB VAL A 17 6.399 6.355 -0.551 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.818 8.046 -1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.119 8.555 -1.539 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.347 9.237 -0.446 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.857 6.635 -0.063 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.436 7.698 1.301 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.962 5.983 1.329 1.00 0.00 H new ATOM 242 N GLU A 18 5.947 9.889 1.585 1.00 0.00 N ATOM 243 CA GLU A 18 6.382 11.093 2.266 1.00 0.00 C ATOM 244 C GLU A 18 5.881 11.157 3.715 1.00 0.00 C ATOM 245 O GLU A 18 6.514 11.787 4.558 1.00 0.00 O ATOM 246 CB GLU A 18 5.910 12.326 1.469 1.00 0.00 C ATOM 247 CG GLU A 18 6.443 12.411 0.024 1.00 0.00 C ATOM 248 CD GLU A 18 5.532 11.784 -1.035 1.00 0.00 C ATOM 249 OE1 GLU A 18 5.097 10.636 -0.818 1.00 0.00 O ATOM 250 OE2 GLU A 18 5.273 12.441 -2.066 1.00 0.00 O ATOM 0 H GLU A 18 5.507 10.094 0.688 1.00 0.00 H new ATOM 0 HA GLU A 18 7.471 11.080 2.315 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.820 12.325 1.439 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.213 13.225 2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.602 13.459 -0.228 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.416 11.922 -0.019 1.00 0.00 H new ATOM 257 N VAL A 19 4.728 10.542 3.995 1.00 0.00 N ATOM 258 CA VAL A 19 4.038 10.671 5.269 1.00 0.00 C ATOM 259 C VAL A 19 4.427 9.572 6.263 1.00 0.00 C ATOM 260 O VAL A 19 4.171 9.726 7.455 1.00 0.00 O ATOM 261 CB VAL A 19 2.511 10.745 5.046 1.00 0.00 C ATOM 262 CG1 VAL A 19 2.200 11.645 3.844 1.00 0.00 C ATOM 263 CG2 VAL A 19 1.831 9.385 4.827 1.00 0.00 C ATOM 0 H VAL A 19 4.247 9.935 3.331 1.00 0.00 H new ATOM 0 HA VAL A 19 4.359 11.606 5.727 1.00 0.00 H new ATOM 0 HB VAL A 19 2.105 11.155 5.971 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.121 11.692 3.694 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.584 12.648 4.031 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.673 11.236 2.951 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.761 9.533 4.679 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.256 8.903 3.946 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.993 8.753 5.700 1.00 0.00 H new ATOM 273 N CYS A 20 4.973 8.441 5.798 1.00 0.00 N ATOM 274 CA CYS A 20 5.015 7.231 6.614 1.00 0.00 C ATOM 275 C CYS A 20 6.066 7.320 7.734 1.00 0.00 C ATOM 276 O CYS A 20 7.259 7.416 7.440 1.00 0.00 O ATOM 277 CB CYS A 20 5.232 6.026 5.743 1.00 0.00 C ATOM 278 SG CYS A 20 5.368 4.436 6.606 1.00 0.00 S ATOM 0 H CYS A 20 5.386 8.343 4.871 1.00 0.00 H new ATOM 0 HA CYS A 20 4.050 7.129 7.110 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.407 5.962 5.033 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.141 6.181 5.162 1.00 0.00 H new ATOM 283 N PRO A 21 5.658 7.248 9.017 1.00 0.00 N ATOM 284 CA PRO A 21 6.566 7.281 10.158 1.00 0.00 C ATOM 285 C PRO A 21 7.751 6.323 10.043 1.00 0.00 C ATOM 286 O PRO A 21 8.834 6.633 10.532 1.00 0.00 O ATOM 287 CB PRO A 21 5.711 6.918 11.376 1.00 0.00 C ATOM 288 CG PRO A 21 4.330 7.433 10.988 1.00 0.00 C ATOM 289 CD PRO A 21 4.282 7.151 9.489 1.00 0.00 C ATOM 0 HA PRO A 21 7.018 8.270 10.228 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.705 5.844 11.559 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.079 7.394 12.285 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.537 6.912 11.525 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.217 8.495 11.205 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.871 6.161 9.291 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.642 7.870 8.977 1.00 0.00 H new ATOM 297 N VAL A 22 7.530 5.149 9.444 1.00 0.00 N ATOM 298 CA VAL A 22 8.537 4.107 9.303 1.00 0.00 C ATOM 299 C VAL A 22 8.913 3.904 7.832 1.00 0.00 C ATOM 300 O VAL A 22 9.342 2.810 7.478 1.00 0.00 O ATOM 301 CB VAL A 22 8.044 2.810 9.979 1.00 0.00 C ATOM 302 CG1 VAL A 22 7.904 3.007 11.493 1.00 0.00 C ATOM 303 CG2 VAL A 22 6.704 2.318 9.413 1.00 0.00 C ATOM 0 H VAL A 22 6.629 4.897 9.038 1.00 0.00 H new ATOM 0 HA VAL A 22 9.451 4.414 9.811 1.00 0.00 H new ATOM 0 HB VAL A 22 8.798 2.052 9.767 1.00 0.00 H new ATOM 0 HG11 VAL A 22 7.555 2.081 11.950 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.871 3.278 11.916 1.00 0.00 H new ATOM 0 HG13 VAL A 22 7.186 3.802 11.692 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.406 1.403 9.926 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.942 3.083 9.564 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.811 2.118 8.347 1.00 0.00 H new ATOM 313 N ASP A 23 8.729 4.934 6.989 1.00 0.00 N ATOM 314 CA ASP A 23 9.233 5.088 5.625 1.00 0.00 C ATOM 315 C ASP A 23 8.882 4.017 4.577 1.00 0.00 C ATOM 316 O ASP A 23 9.041 4.277 3.385 1.00 0.00 O ATOM 317 CB ASP A 23 10.733 5.413 5.648 1.00 0.00 C ATOM 318 CG ASP A 23 11.633 4.194 5.837 1.00 0.00 C ATOM 319 OD1 ASP A 23 11.694 3.369 4.900 1.00 0.00 O ATOM 320 OD2 ASP A 23 12.280 4.137 6.906 1.00 0.00 O ATOM 0 H ASP A 23 8.178 5.744 7.273 1.00 0.00 H new ATOM 0 HA ASP A 23 8.655 5.930 5.244 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.001 5.908 4.714 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.928 6.123 6.452 1.00 0.00 H new ATOM 325 N CYS A 24 8.413 2.832 4.974 1.00 0.00 N ATOM 326 CA CYS A 24 8.511 1.618 4.174 1.00 0.00 C ATOM 327 C CYS A 24 7.386 1.480 3.144 1.00 0.00 C ATOM 328 O CYS A 24 6.650 0.491 3.117 1.00 0.00 O ATOM 329 CB CYS A 24 8.608 0.420 5.119 1.00 0.00 C ATOM 330 SG CYS A 24 9.228 -1.003 4.205 1.00 0.00 S ATOM 0 H CYS A 24 7.950 2.691 5.872 1.00 0.00 H new ATOM 0 HA CYS A 24 9.416 1.668 3.568 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.273 0.651 5.952 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.630 0.196 5.544 1.00 0.00 H new ATOM 0 HG CYS A 24 10.256 -0.647 3.494 1.00 0.00 H new ATOM 336 N ILE A 25 7.276 2.491 2.278 1.00 0.00 N ATOM 337 CA ILE A 25 6.584 2.445 1.003 1.00 0.00 C ATOM 338 C ILE A 25 7.711 2.391 -0.020 1.00 0.00 C ATOM 339 O ILE A 25 8.616 3.225 0.017 1.00 0.00 O ATOM 340 CB ILE A 25 5.714 3.698 0.767 1.00 0.00 C ATOM 341 CG1 ILE A 25 4.484 3.834 1.674 1.00 0.00 C ATOM 342 CG2 ILE A 25 5.182 3.727 -0.677 1.00 0.00 C ATOM 343 CD1 ILE A 25 4.789 3.878 3.168 1.00 0.00 C ATOM 0 H ILE A 25 7.690 3.405 2.463 1.00 0.00 H new ATOM 0 HA ILE A 25 5.900 1.598 0.947 1.00 0.00 H new ATOM 0 HB ILE A 25 6.394 4.519 0.993 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.948 4.743 1.401 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.813 2.997 1.480 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.571 4.618 -0.822 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.020 3.744 -1.373 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.577 2.839 -0.860 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.858 3.975 3.727 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.295 2.959 3.463 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.432 4.731 3.383 1.00 0.00 H new ATOM 355 N HIS A 26 7.683 1.405 -0.909 1.00 0.00 N ATOM 356 CA HIS A 26 8.711 1.192 -1.903 1.00 0.00 C ATOM 357 C HIS A 26 8.068 0.968 -3.265 1.00 0.00 C ATOM 358 O HIS A 26 6.849 0.868 -3.364 1.00 0.00 O ATOM 359 CB HIS A 26 9.482 -0.036 -1.460 1.00 0.00 C ATOM 360 CG HIS A 26 10.278 0.171 -0.202 1.00 0.00 C ATOM 361 ND1 HIS A 26 11.185 1.179 0.042 1.00 0.00 N ATOM 362 CD2 HIS A 26 10.150 -0.564 0.942 1.00 0.00 C ATOM 363 CE1 HIS A 26 11.617 1.032 1.305 1.00 0.00 C ATOM 364 NE2 HIS A 26 11.029 -0.025 1.888 1.00 0.00 N ATOM 0 H HIS A 26 6.927 0.721 -0.954 1.00 0.00 H new ATOM 0 HA HIS A 26 9.375 2.052 -1.994 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.782 -0.857 -1.305 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.157 -0.339 -2.261 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.475 1.903 -0.615 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.491 -1.407 1.089 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.339 1.676 1.786 1.00 0.00 H new ATOM 372 N GLU A 27 8.879 0.877 -4.317 1.00 0.00 N ATOM 373 CA GLU A 27 8.388 0.738 -5.675 1.00 0.00 C ATOM 374 C GLU A 27 8.414 -0.730 -6.105 1.00 0.00 C ATOM 375 O GLU A 27 9.332 -1.465 -5.741 1.00 0.00 O ATOM 376 CB GLU A 27 9.242 1.595 -6.618 1.00 0.00 C ATOM 377 CG GLU A 27 9.558 2.986 -6.045 1.00 0.00 C ATOM 378 CD GLU A 27 10.279 3.842 -7.076 1.00 0.00 C ATOM 379 OE1 GLU A 27 11.479 3.569 -7.291 1.00 0.00 O ATOM 380 OE2 GLU A 27 9.619 4.747 -7.632 1.00 0.00 O ATOM 0 H GLU A 27 9.896 0.898 -4.245 1.00 0.00 H new ATOM 0 HA GLU A 27 7.355 1.083 -5.721 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.176 1.074 -6.828 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.720 1.709 -7.568 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.634 3.477 -5.739 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.176 2.885 -5.153 1.00 0.00 H new ATOM 387 N GLY A 28 7.423 -1.150 -6.892 1.00 0.00 N ATOM 388 CA GLY A 28 7.446 -2.401 -7.629 1.00 0.00 C ATOM 389 C GLY A 28 7.814 -2.143 -9.084 1.00 0.00 C ATOM 390 O GLY A 28 8.469 -1.153 -9.401 1.00 0.00 O ATOM 0 H GLY A 28 6.567 -0.614 -7.034 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.166 -3.084 -7.179 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.470 -2.884 -7.572 1.00 0.00 H new ATOM 394 N GLU A 29 7.364 -3.035 -9.968 1.00 0.00 N ATOM 395 CA GLU A 29 7.526 -2.948 -11.401 1.00 0.00 C ATOM 396 C GLU A 29 6.983 -1.609 -11.913 1.00 0.00 C ATOM 397 O GLU A 29 7.716 -0.793 -12.464 1.00 0.00 O ATOM 398 CB GLU A 29 6.779 -4.139 -12.025 1.00 0.00 C ATOM 399 CG GLU A 29 7.244 -5.499 -11.474 1.00 0.00 C ATOM 400 CD GLU A 29 6.315 -6.039 -10.393 1.00 0.00 C ATOM 401 OE1 GLU A 29 6.204 -5.390 -9.329 1.00 0.00 O ATOM 402 OE2 GLU A 29 5.657 -7.072 -10.641 1.00 0.00 O ATOM 0 H GLU A 29 6.855 -3.871 -9.681 1.00 0.00 H new ATOM 0 HA GLU A 29 8.579 -2.991 -11.680 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.710 -4.026 -11.842 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.921 -4.124 -13.106 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.302 -6.218 -12.291 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.250 -5.398 -11.067 1.00 0.00 H new ATOM 409 N ASP A 30 5.678 -1.424 -11.717 1.00 0.00 N ATOM 410 CA ASP A 30 4.943 -0.189 -11.911 1.00 0.00 C ATOM 411 C ASP A 30 4.441 0.275 -10.540 1.00 0.00 C ATOM 412 O ASP A 30 4.893 1.279 -9.993 1.00 0.00 O ATOM 413 CB ASP A 30 3.787 -0.487 -12.873 1.00 0.00 C ATOM 414 CG ASP A 30 2.834 0.692 -12.978 1.00 0.00 C ATOM 415 OD1 ASP A 30 2.035 0.837 -12.028 1.00 0.00 O ATOM 416 OD2 ASP A 30 2.909 1.414 -13.991 1.00 0.00 O ATOM 0 H ASP A 30 5.075 -2.183 -11.399 1.00 0.00 H new ATOM 0 HA ASP A 30 5.556 0.604 -12.339 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.185 -0.724 -13.860 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.243 -1.367 -12.529 1.00 0.00 H new ATOM 421 N GLN A 31 3.516 -0.507 -9.984 1.00 0.00 N ATOM 422 CA GLN A 31 2.813 -0.228 -8.755 1.00 0.00 C ATOM 423 C GLN A 31 3.773 -0.118 -7.581 1.00 0.00 C ATOM 424 O GLN A 31 4.729 -0.884 -7.473 1.00 0.00 O ATOM 425 CB GLN A 31 1.800 -1.351 -8.567 1.00 0.00 C ATOM 426 CG GLN A 31 1.020 -1.301 -7.255 1.00 0.00 C ATOM 427 CD GLN A 31 -0.131 -2.304 -7.262 1.00 0.00 C ATOM 428 OE1 GLN A 31 -1.364 -1.857 -7.056 1.00 0.00 O flip ATOM 429 NE2 GLN A 31 0.087 -3.495 -7.456 1.00 0.00 N flip ATOM 0 H GLN A 31 3.231 -1.391 -10.406 1.00 0.00 H new ATOM 0 HA GLN A 31 2.304 0.735 -8.804 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.092 -1.324 -9.395 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.323 -2.306 -8.626 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.689 -1.516 -6.422 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.629 -0.295 -7.098 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.041 -3.820 -7.612 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.686 -4.161 -7.461 1.00 0.00 H new ATOM 438 N TYR A 32 3.498 0.823 -6.682 1.00 0.00 N ATOM 439 CA TYR A 32 4.231 0.921 -5.437 1.00 0.00 C ATOM 440 C TYR A 32 3.650 -0.069 -4.436 1.00 0.00 C ATOM 441 O TYR A 32 2.470 -0.397 -4.497 1.00 0.00 O ATOM 442 CB TYR A 32 4.163 2.341 -4.882 1.00 0.00 C ATOM 443 CG TYR A 32 4.994 3.412 -5.575 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.581 3.211 -6.844 1.00 0.00 C ATOM 445 CD2 TYR A 32 5.206 4.632 -4.904 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.413 4.196 -7.400 1.00 0.00 C ATOM 447 CE2 TYR A 32 6.030 5.620 -5.468 1.00 0.00 C ATOM 448 CZ TYR A 32 6.660 5.389 -6.701 1.00 0.00 C ATOM 449 OH TYR A 32 7.573 6.284 -7.169 1.00 0.00 O ATOM 0 H TYR A 32 2.770 1.527 -6.799 1.00 0.00 H new ATOM 0 HA TYR A 32 5.279 0.682 -5.618 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.121 2.660 -4.903 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.465 2.307 -3.835 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.389 2.298 -7.388 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.732 4.809 -3.950 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.864 4.036 -8.368 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.179 6.558 -4.953 1.00 0.00 H new ATOM 0 HH TYR A 32 8.408 5.818 -7.384 1.00 0.00 H new ATOM 459 N TYR A 33 4.482 -0.540 -3.512 1.00 0.00 N ATOM 460 CA TYR A 33 4.097 -1.450 -2.445 1.00 0.00 C ATOM 461 C TYR A 33 4.464 -0.859 -1.091 1.00 0.00 C ATOM 462 O TYR A 33 5.171 0.142 -1.000 1.00 0.00 O ATOM 463 CB TYR A 33 4.842 -2.776 -2.620 1.00 0.00 C ATOM 464 CG TYR A 33 4.648 -3.443 -3.962 1.00 0.00 C ATOM 465 CD1 TYR A 33 3.378 -3.455 -4.558 1.00 0.00 C ATOM 466 CD2 TYR A 33 5.743 -3.990 -4.647 1.00 0.00 C ATOM 467 CE1 TYR A 33 3.207 -3.962 -5.851 1.00 0.00 C ATOM 468 CE2 TYR A 33 5.562 -4.527 -5.931 1.00 0.00 C ATOM 469 CZ TYR A 33 4.308 -4.460 -6.554 1.00 0.00 C ATOM 470 OH TYR A 33 4.149 -4.899 -7.834 1.00 0.00 O ATOM 0 H TYR A 33 5.471 -0.290 -3.487 1.00 0.00 H new ATOM 0 HA TYR A 33 3.020 -1.611 -2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.907 -2.600 -2.469 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.518 -3.464 -1.839 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.527 -3.071 -4.015 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.721 -3.998 -4.189 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.227 -3.969 -6.305 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.392 -4.994 -6.441 1.00 0.00 H new ATOM 0 HH TYR A 33 5.010 -4.863 -8.301 1.00 0.00 H new ATOM 480 N ILE A 34 4.008 -1.531 -0.039 1.00 0.00 N ATOM 481 CA ILE A 34 4.297 -1.233 1.355 1.00 0.00 C ATOM 482 C ILE A 34 4.798 -2.543 1.960 1.00 0.00 C ATOM 483 O ILE A 34 4.430 -3.604 1.459 1.00 0.00 O ATOM 484 CB ILE A 34 2.991 -0.789 2.052 1.00 0.00 C ATOM 485 CG1 ILE A 34 2.423 0.502 1.436 1.00 0.00 C ATOM 486 CG2 ILE A 34 3.156 -0.570 3.567 1.00 0.00 C ATOM 487 CD1 ILE A 34 0.894 0.515 1.380 1.00 0.00 C ATOM 0 H ILE A 34 3.395 -2.340 -0.144 1.00 0.00 H new ATOM 0 HA ILE A 34 5.032 -0.437 1.469 1.00 0.00 H new ATOM 0 HB ILE A 34 2.297 -1.615 1.894 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.767 1.357 2.017 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.819 0.622 0.428 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.203 -0.260 3.996 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.479 -1.499 4.036 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.903 0.204 3.744 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.554 1.451 0.936 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.545 -0.322 0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.492 0.425 2.389 1.00 0.00 H new ATOM 499 N ASP A 35 5.592 -2.493 3.031 1.00 0.00 N ATOM 500 CA ASP A 35 5.821 -3.646 3.885 1.00 0.00 C ATOM 501 C ASP A 35 4.849 -3.617 5.075 1.00 0.00 C ATOM 502 O ASP A 35 5.050 -2.820 5.994 1.00 0.00 O ATOM 503 CB ASP A 35 7.273 -3.683 4.361 1.00 0.00 C ATOM 504 CG ASP A 35 7.578 -4.940 5.161 1.00 0.00 C ATOM 505 OD1 ASP A 35 6.605 -5.559 5.642 1.00 0.00 O ATOM 506 OD2 ASP A 35 8.777 -5.259 5.283 1.00 0.00 O ATOM 0 H ASP A 35 6.090 -1.653 3.325 1.00 0.00 H new ATOM 0 HA ASP A 35 5.637 -4.554 3.311 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.939 -3.631 3.499 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.476 -2.805 4.974 1.00 0.00 H new ATOM 511 N PRO A 36 3.807 -4.469 5.103 1.00 0.00 N ATOM 512 CA PRO A 36 2.861 -4.486 6.205 1.00 0.00 C ATOM 513 C PRO A 36 3.419 -5.100 7.490 1.00 0.00 C ATOM 514 O PRO A 36 2.731 -5.067 8.507 1.00 0.00 O ATOM 515 CB PRO A 36 1.642 -5.260 5.715 1.00 0.00 C ATOM 516 CG PRO A 36 2.183 -6.149 4.591 1.00 0.00 C ATOM 517 CD PRO A 36 3.447 -5.445 4.088 1.00 0.00 C ATOM 0 HA PRO A 36 2.613 -3.461 6.479 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.201 -5.855 6.515 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.864 -4.588 5.351 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.410 -7.150 4.957 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.451 -6.260 3.791 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.255 -6.161 3.934 1.00 0.00 H new ATOM 0 HD3 PRO A 36 3.265 -4.959 3.130 1.00 0.00 H new ATOM 525 N ASP A 37 4.615 -5.696 7.452 1.00 0.00 N ATOM 526 CA ASP A 37 5.291 -6.212 8.632 1.00 0.00 C ATOM 527 C ASP A 37 5.951 -5.037 9.356 1.00 0.00 C ATOM 528 O ASP A 37 5.840 -4.896 10.572 1.00 0.00 O ATOM 529 CB ASP A 37 6.316 -7.258 8.174 1.00 0.00 C ATOM 530 CG ASP A 37 6.794 -8.165 9.289 1.00 0.00 C ATOM 531 OD1 ASP A 37 7.530 -7.686 10.173 1.00 0.00 O ATOM 532 OD2 ASP A 37 6.536 -9.385 9.176 1.00 0.00 O ATOM 0 H ASP A 37 5.141 -5.832 6.589 1.00 0.00 H new ATOM 0 HA ASP A 37 4.600 -6.692 9.325 1.00 0.00 H new ATOM 0 HB2 ASP A 37 5.874 -7.867 7.385 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.175 -6.747 7.739 1.00 0.00 H new ATOM 537 N VAL A 38 6.589 -4.149 8.583 1.00 0.00 N ATOM 538 CA VAL A 38 7.188 -2.928 9.104 1.00 0.00 C ATOM 539 C VAL A 38 6.092 -1.942 9.511 1.00 0.00 C ATOM 540 O VAL A 38 6.160 -1.361 10.594 1.00 0.00 O ATOM 541 CB VAL A 38 8.140 -2.312 8.066 1.00 0.00 C ATOM 542 CG1 VAL A 38 8.544 -0.886 8.458 1.00 0.00 C ATOM 543 CG2 VAL A 38 9.398 -3.175 7.903 1.00 0.00 C ATOM 0 H VAL A 38 6.701 -4.264 7.576 1.00 0.00 H new ATOM 0 HA VAL A 38 7.776 -3.167 9.990 1.00 0.00 H new ATOM 0 HB VAL A 38 7.606 -2.274 7.117 1.00 0.00 H new ATOM 0 HG11 VAL A 38 9.217 -0.478 7.704 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.653 -0.261 8.525 1.00 0.00 H new ATOM 0 HG13 VAL A 38 9.049 -0.903 9.424 1.00 0.00 H new ATOM 0 HG21 VAL A 38 10.058 -2.721 7.164 1.00 0.00 H new ATOM 0 HG22 VAL A 38 9.918 -3.245 8.859 1.00 0.00 H new ATOM 0 HG23 VAL A 38 9.114 -4.173 7.571 1.00 0.00 H new ATOM 553 N CYS A 39 5.114 -1.706 8.630 1.00 0.00 N ATOM 554 CA CYS A 39 4.029 -0.773 8.901 1.00 0.00 C ATOM 555 C CYS A 39 3.351 -1.108 10.234 1.00 0.00 C ATOM 556 O CYS A 39 2.851 -2.211 10.443 1.00 0.00 O ATOM 557 CB CYS A 39 3.017 -0.845 7.799 1.00 0.00 C ATOM 558 SG CYS A 39 1.489 0.076 8.117 1.00 0.00 S ATOM 0 H CYS A 39 5.057 -2.156 7.716 1.00 0.00 H new ATOM 0 HA CYS A 39 4.443 0.234 8.959 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.470 -0.467 6.882 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.765 -1.891 7.622 1.00 0.00 H new ATOM 563 N ILE A 40 3.303 -0.137 11.142 1.00 0.00 N ATOM 564 CA ILE A 40 2.848 -0.350 12.508 1.00 0.00 C ATOM 565 C ILE A 40 1.319 -0.311 12.646 1.00 0.00 C ATOM 566 O ILE A 40 0.820 0.031 13.714 1.00 0.00 O ATOM 567 CB ILE A 40 3.576 0.645 13.432 1.00 0.00 C ATOM 568 CG1 ILE A 40 3.394 2.136 13.083 1.00 0.00 C ATOM 569 CG2 ILE A 40 5.075 0.310 13.459 1.00 0.00 C ATOM 570 CD1 ILE A 40 2.308 2.790 13.938 1.00 0.00 C ATOM 0 H ILE A 40 3.581 0.825 10.947 1.00 0.00 H new ATOM 0 HA ILE A 40 3.109 -1.362 12.816 1.00 0.00 H new ATOM 0 HB ILE A 40 3.110 0.520 14.410 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.338 2.662 13.229 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.135 2.234 12.029 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.593 1.012 14.112 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.214 -0.704 13.833 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.483 0.384 12.451 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.210 3.840 13.662 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.358 2.281 13.772 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.580 2.716 14.991 1.00 0.00 H new ATOM 582 N ASP A 41 0.565 -0.663 11.593 1.00 0.00 N ATOM 583 CA ASP A 41 -0.870 -0.397 11.513 1.00 0.00 C ATOM 584 C ASP A 41 -1.240 1.012 12.005 1.00 0.00 C ATOM 585 O ASP A 41 -1.972 1.183 12.977 1.00 0.00 O ATOM 586 CB ASP A 41 -1.684 -1.512 12.184 1.00 0.00 C ATOM 587 CG ASP A 41 -3.068 -1.578 11.562 1.00 0.00 C ATOM 588 OD1 ASP A 41 -3.140 -2.243 10.503 1.00 0.00 O ATOM 589 OD2 ASP A 41 -4.012 -0.944 12.074 1.00 0.00 O ATOM 0 H ASP A 41 0.939 -1.141 10.774 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.144 -0.407 10.458 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.175 -2.469 12.066 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.764 -1.324 13.255 1.00 0.00 H new ATOM 594 N CYS A 42 -0.731 2.033 11.304 1.00 0.00 N ATOM 595 CA CYS A 42 -0.916 3.431 11.691 1.00 0.00 C ATOM 596 C CYS A 42 -2.124 4.102 11.014 1.00 0.00 C ATOM 597 O CYS A 42 -2.695 5.045 11.556 1.00 0.00 O ATOM 598 CB CYS A 42 0.366 4.206 11.504 1.00 0.00 C ATOM 599 SG CYS A 42 0.500 5.237 10.025 1.00 0.00 S ATOM 0 H CYS A 42 -0.181 1.910 10.454 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.160 3.439 12.753 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.504 4.846 12.376 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.192 3.495 11.496 1.00 0.00 H new ATOM 604 N GLY A 43 -2.521 3.640 9.823 1.00 0.00 N ATOM 605 CA GLY A 43 -3.743 4.079 9.155 1.00 0.00 C ATOM 606 C GLY A 43 -3.610 5.396 8.381 1.00 0.00 C ATOM 607 O GLY A 43 -4.379 5.639 7.454 1.00 0.00 O ATOM 0 H GLY A 43 -1.995 2.944 9.294 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.065 3.299 8.465 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -4.530 4.189 9.901 1.00 0.00 H new ATOM 611 N ALA A 44 -2.660 6.266 8.742 1.00 0.00 N ATOM 612 CA ALA A 44 -2.549 7.609 8.172 1.00 0.00 C ATOM 613 C ALA A 44 -2.596 7.604 6.637 1.00 0.00 C ATOM 614 O ALA A 44 -3.389 8.315 6.017 1.00 0.00 O ATOM 615 CB ALA A 44 -1.262 8.270 8.676 1.00 0.00 C ATOM 0 H ALA A 44 -1.946 6.056 9.439 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.413 8.186 8.503 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.177 9.271 8.253 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.289 8.337 9.764 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.403 7.673 8.371 1.00 0.00 H new ATOM 621 N CYS A 45 -1.736 6.789 6.025 1.00 0.00 N ATOM 622 CA CYS A 45 -1.610 6.703 4.580 1.00 0.00 C ATOM 623 C CYS A 45 -2.917 6.236 3.917 1.00 0.00 C ATOM 624 O CYS A 45 -3.278 6.763 2.866 1.00 0.00 O ATOM 625 CB CYS A 45 -0.415 5.859 4.219 1.00 0.00 C ATOM 626 SG CYS A 45 -0.518 4.129 4.724 1.00 0.00 S ATOM 0 H CYS A 45 -1.104 6.166 6.528 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.432 7.701 4.178 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.275 5.898 3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.473 6.301 4.672 1.00 0.00 H new ATOM 631 N GLU A 46 -3.665 5.320 4.551 1.00 0.00 N ATOM 632 CA GLU A 46 -5.006 4.922 4.106 1.00 0.00 C ATOM 633 C GLU A 46 -5.867 6.167 3.868 1.00 0.00 C ATOM 634 O GLU A 46 -6.544 6.288 2.849 1.00 0.00 O ATOM 635 CB GLU A 46 -5.689 3.988 5.134 1.00 0.00 C ATOM 636 CG GLU A 46 -6.125 2.642 4.527 1.00 0.00 C ATOM 637 CD GLU A 46 -6.996 1.795 5.457 1.00 0.00 C ATOM 638 OE1 GLU A 46 -7.417 2.329 6.505 1.00 0.00 O ATOM 639 OE2 GLU A 46 -7.231 0.615 5.107 1.00 0.00 O ATOM 0 H GLU A 46 -3.353 4.833 5.391 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.903 4.370 3.172 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.003 3.802 5.960 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.561 4.492 5.551 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.674 2.832 3.604 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.236 2.071 4.258 1.00 0.00 H new ATOM 646 N ALA A 47 -5.839 7.097 4.829 1.00 0.00 N ATOM 647 CA ALA A 47 -6.602 8.332 4.746 1.00 0.00 C ATOM 648 C ALA A 47 -6.053 9.238 3.643 1.00 0.00 C ATOM 649 O ALA A 47 -6.823 9.882 2.933 1.00 0.00 O ATOM 650 CB ALA A 47 -6.611 9.048 6.106 1.00 0.00 C ATOM 0 H ALA A 47 -5.286 7.008 5.681 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.632 8.087 4.487 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.186 9.971 6.028 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.065 8.400 6.855 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.588 9.282 6.401 1.00 0.00 H new ATOM 656 N VAL A 48 -4.724 9.338 3.530 1.00 0.00 N ATOM 657 CA VAL A 48 -4.097 10.287 2.631 1.00 0.00 C ATOM 658 C VAL A 48 -4.251 9.877 1.161 1.00 0.00 C ATOM 659 O VAL A 48 -4.417 10.746 0.308 1.00 0.00 O ATOM 660 CB VAL A 48 -2.647 10.540 3.079 1.00 0.00 C ATOM 661 CG1 VAL A 48 -1.596 9.854 2.204 1.00 0.00 C ATOM 662 CG2 VAL A 48 -2.376 12.041 3.178 1.00 0.00 C ATOM 0 H VAL A 48 -4.066 8.765 4.058 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.615 11.244 2.691 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.550 10.084 4.064 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.601 10.081 2.585 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.754 8.776 2.223 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.683 10.216 1.179 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -1.346 12.205 3.496 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.533 12.504 2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.055 12.486 3.905 1.00 0.00 H new ATOM 672 N CYS A 49 -4.173 8.574 0.857 1.00 0.00 N ATOM 673 CA CYS A 49 -4.254 8.076 -0.512 1.00 0.00 C ATOM 674 C CYS A 49 -5.583 8.528 -1.143 1.00 0.00 C ATOM 675 O CYS A 49 -6.645 8.084 -0.702 1.00 0.00 O ATOM 676 CB CYS A 49 -4.148 6.571 -0.533 1.00 0.00 C ATOM 677 SG CYS A 49 -4.173 5.848 -2.188 1.00 0.00 S ATOM 0 H CYS A 49 -4.052 7.841 1.556 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.425 8.483 -1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.225 6.276 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.971 6.152 0.046 1.00 0.00 H new ATOM 682 N PRO A 50 -5.577 9.407 -2.160 1.00 0.00 N ATOM 683 CA PRO A 50 -6.793 10.040 -2.651 1.00 0.00 C ATOM 684 C PRO A 50 -7.806 9.023 -3.179 1.00 0.00 C ATOM 685 O PRO A 50 -9.011 9.256 -3.116 1.00 0.00 O ATOM 686 CB PRO A 50 -6.353 11.032 -3.734 1.00 0.00 C ATOM 687 CG PRO A 50 -4.939 10.596 -4.120 1.00 0.00 C ATOM 688 CD PRO A 50 -4.408 9.878 -2.881 1.00 0.00 C ATOM 0 HA PRO A 50 -7.314 10.553 -1.842 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -7.024 11.002 -4.593 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.362 12.055 -3.359 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.950 9.936 -4.987 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.317 11.452 -4.380 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.760 9.047 -3.159 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.814 10.552 -2.264 1.00 0.00 H new ATOM 696 N VAL A 51 -7.316 7.901 -3.710 1.00 0.00 N ATOM 697 CA VAL A 51 -8.141 6.838 -4.263 1.00 0.00 C ATOM 698 C VAL A 51 -8.459 5.787 -3.183 1.00 0.00 C ATOM 699 O VAL A 51 -9.307 4.923 -3.398 1.00 0.00 O ATOM 700 CB VAL A 51 -7.410 6.239 -5.482 1.00 0.00 C ATOM 701 CG1 VAL A 51 -8.276 5.219 -6.232 1.00 0.00 C ATOM 702 CG2 VAL A 51 -7.017 7.327 -6.497 1.00 0.00 C ATOM 0 H VAL A 51 -6.316 7.707 -3.766 1.00 0.00 H new ATOM 0 HA VAL A 51 -9.102 7.229 -4.598 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.523 5.752 -5.076 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.719 4.824 -7.082 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -8.540 4.402 -5.560 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -9.185 5.705 -6.587 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.504 6.868 -7.342 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.914 7.836 -6.850 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.354 8.048 -6.019 1.00 0.00 H new ATOM 712 N SER A 52 -7.793 5.838 -2.022 1.00 0.00 N ATOM 713 CA SER A 52 -7.746 4.770 -1.026 1.00 0.00 C ATOM 714 C SER A 52 -7.390 3.419 -1.654 1.00 0.00 C ATOM 715 O SER A 52 -7.936 2.384 -1.297 1.00 0.00 O ATOM 716 CB SER A 52 -9.014 4.737 -0.153 1.00 0.00 C ATOM 717 OG SER A 52 -10.186 4.376 -0.872 1.00 0.00 O ATOM 0 H SER A 52 -7.253 6.657 -1.744 1.00 0.00 H new ATOM 0 HA SER A 52 -6.930 4.996 -0.339 1.00 0.00 H new ATOM 0 HB2 SER A 52 -8.866 4.030 0.663 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.161 5.718 0.298 1.00 0.00 H new ATOM 0 HG SER A 52 -9.990 4.364 -1.832 1.00 0.00 H new ATOM 723 N ALA A 53 -6.432 3.425 -2.585 1.00 0.00 N ATOM 724 CA ALA A 53 -5.817 2.205 -3.078 1.00 0.00 C ATOM 725 C ALA A 53 -5.153 1.450 -1.927 1.00 0.00 C ATOM 726 O ALA A 53 -5.140 0.221 -1.912 1.00 0.00 O ATOM 727 CB ALA A 53 -4.803 2.533 -4.174 1.00 0.00 C ATOM 0 H ALA A 53 -6.067 4.276 -3.012 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.588 1.565 -3.507 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.348 1.611 -4.536 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.308 3.037 -4.998 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.029 3.185 -3.770 1.00 0.00 H new ATOM 733 N ILE A 54 -4.601 2.175 -0.953 1.00 0.00 N ATOM 734 CA ILE A 54 -4.145 1.552 0.276 1.00 0.00 C ATOM 735 C ILE A 54 -5.376 1.070 1.052 1.00 0.00 C ATOM 736 O ILE A 54 -6.284 1.858 1.307 1.00 0.00 O ATOM 737 CB ILE A 54 -3.284 2.530 1.093 1.00 0.00 C ATOM 738 CG1 ILE A 54 -2.114 3.032 0.231 1.00 0.00 C ATOM 739 CG2 ILE A 54 -2.759 1.836 2.358 1.00 0.00 C ATOM 740 CD1 ILE A 54 -1.187 4.000 0.968 1.00 0.00 C ATOM 0 H ILE A 54 -4.463 3.185 -0.996 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.508 0.694 0.058 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.892 3.383 1.393 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.533 2.176 -0.114 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.512 3.526 -0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -2.150 2.536 2.931 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.600 1.504 2.967 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.153 0.975 2.076 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -0.384 4.314 0.301 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.754 4.873 1.289 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.761 3.503 1.840 1.00 0.00 H new ATOM 752 N TYR A 55 -5.402 -0.214 1.414 1.00 0.00 N ATOM 753 CA TYR A 55 -6.426 -0.847 2.221 1.00 0.00 C ATOM 754 C TYR A 55 -5.781 -1.887 3.125 1.00 0.00 C ATOM 755 O TYR A 55 -4.761 -2.487 2.787 1.00 0.00 O ATOM 756 CB TYR A 55 -7.447 -1.518 1.307 1.00 0.00 C ATOM 757 CG TYR A 55 -8.456 -0.622 0.611 1.00 0.00 C ATOM 758 CD1 TYR A 55 -9.161 0.364 1.329 1.00 0.00 C ATOM 759 CD2 TYR A 55 -8.791 -0.870 -0.735 1.00 0.00 C ATOM 760 CE1 TYR A 55 -10.112 1.166 0.678 1.00 0.00 C ATOM 761 CE2 TYR A 55 -9.784 -0.106 -1.370 1.00 0.00 C ATOM 762 CZ TYR A 55 -10.384 0.965 -0.686 1.00 0.00 C ATOM 763 OH TYR A 55 -11.177 1.843 -1.358 1.00 0.00 O ATOM 0 H TYR A 55 -4.669 -0.866 1.134 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.929 -0.099 2.833 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.902 -2.070 0.541 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -7.998 -2.251 1.897 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -8.969 0.503 2.383 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -8.282 -1.651 -1.281 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -10.634 1.937 1.225 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -10.085 -0.341 -2.380 1.00 0.00 H new ATOM 0 HH TYR A 55 -10.845 2.755 -1.220 1.00 0.00 H new ATOM 773 N HIS A 56 -6.386 -2.127 4.283 1.00 0.00 N ATOM 774 CA HIS A 56 -5.961 -3.217 5.137 1.00 0.00 C ATOM 775 C HIS A 56 -6.211 -4.555 4.442 1.00 0.00 C ATOM 776 O HIS A 56 -7.180 -4.685 3.693 1.00 0.00 O ATOM 777 CB HIS A 56 -6.721 -3.132 6.457 1.00 0.00 C ATOM 778 CG HIS A 56 -6.081 -3.974 7.531 1.00 0.00 C ATOM 779 ND1 HIS A 56 -6.431 -5.261 7.877 1.00 0.00 N ATOM 780 CD2 HIS A 56 -4.867 -3.712 8.106 1.00 0.00 C ATOM 781 CE1 HIS A 56 -5.431 -5.764 8.625 1.00 0.00 C ATOM 782 NE2 HIS A 56 -4.442 -4.866 8.778 1.00 0.00 N ATOM 0 H HIS A 56 -7.168 -1.582 4.646 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.892 -3.142 5.337 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.761 -2.094 6.786 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -7.750 -3.459 6.305 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -7.290 -5.744 7.615 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -4.329 -2.777 8.051 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -5.424 -6.758 9.047 1.00 0.00 H new ATOM 790 N GLU A 57 -5.383 -5.572 4.708 1.00 0.00 N ATOM 791 CA GLU A 57 -5.468 -6.842 4.008 1.00 0.00 C ATOM 792 C GLU A 57 -6.824 -7.546 4.146 1.00 0.00 C ATOM 793 O GLU A 57 -7.119 -8.475 3.391 1.00 0.00 O ATOM 794 CB GLU A 57 -4.327 -7.759 4.441 1.00 0.00 C ATOM 795 CG GLU A 57 -4.432 -8.437 5.806 1.00 0.00 C ATOM 796 CD GLU A 57 -3.948 -9.874 5.688 1.00 0.00 C ATOM 797 OE1 GLU A 57 -4.773 -10.717 5.274 1.00 0.00 O ATOM 798 OE2 GLU A 57 -2.737 -10.097 5.905 1.00 0.00 O ATOM 0 H GLU A 57 -4.644 -5.531 5.410 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.371 -6.612 2.947 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.221 -8.539 3.687 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.406 -7.176 4.427 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.833 -7.898 6.540 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -5.463 -8.416 6.158 1.00 0.00 H new ATOM 805 N ASP A 58 -7.599 -7.141 5.153 1.00 0.00 N ATOM 806 CA ASP A 58 -8.910 -7.664 5.482 1.00 0.00 C ATOM 807 C ASP A 58 -9.995 -6.922 4.699 1.00 0.00 C ATOM 808 O ASP A 58 -10.930 -7.531 4.187 1.00 0.00 O ATOM 809 CB ASP A 58 -9.113 -7.524 6.991 1.00 0.00 C ATOM 810 CG ASP A 58 -10.326 -8.324 7.431 1.00 0.00 C ATOM 811 OD1 ASP A 58 -10.205 -9.568 7.419 1.00 0.00 O ATOM 812 OD2 ASP A 58 -11.334 -7.675 7.780 1.00 0.00 O ATOM 0 H ASP A 58 -7.306 -6.400 5.790 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.980 -8.716 5.204 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.226 -7.874 7.519 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.246 -6.474 7.252 1.00 0.00 H new ATOM 817 N PHE A 59 -9.850 -5.598 4.570 1.00 0.00 N ATOM 818 CA PHE A 59 -10.685 -4.764 3.740 1.00 0.00 C ATOM 819 C PHE A 59 -10.499 -5.174 2.279 1.00 0.00 C ATOM 820 O PHE A 59 -11.446 -5.196 1.496 1.00 0.00 O ATOM 821 CB PHE A 59 -10.230 -3.318 3.947 1.00 0.00 C ATOM 822 CG PHE A 59 -10.313 -2.709 5.337 1.00 0.00 C ATOM 823 CD1 PHE A 59 -10.868 -3.401 6.434 1.00 0.00 C ATOM 824 CD2 PHE A 59 -9.750 -1.433 5.538 1.00 0.00 C ATOM 825 CE1 PHE A 59 -10.794 -2.849 7.725 1.00 0.00 C ATOM 826 CE2 PHE A 59 -9.674 -0.884 6.828 1.00 0.00 C ATOM 827 CZ PHE A 59 -10.188 -1.596 7.924 1.00 0.00 C ATOM 0 H PHE A 59 -9.124 -5.076 5.060 1.00 0.00 H new ATOM 0 HA PHE A 59 -11.739 -4.868 3.999 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -9.192 -3.250 3.620 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -10.817 -2.690 3.277 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.350 -4.355 6.282 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -9.374 -0.874 4.694 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -11.204 -3.389 8.566 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -9.221 0.085 6.977 1.00 0.00 H new ATOM 0 HZ PHE A 59 -10.118 -1.181 8.919 1.00 0.00 H new ATOM 837 N VAL A 60 -9.249 -5.470 1.919 1.00 0.00 N ATOM 838 CA VAL A 60 -8.872 -5.940 0.600 1.00 0.00 C ATOM 839 C VAL A 60 -9.688 -7.169 0.187 1.00 0.00 C ATOM 840 O VAL A 60 -9.809 -8.117 0.961 1.00 0.00 O ATOM 841 CB VAL A 60 -7.346 -6.164 0.577 1.00 0.00 C ATOM 842 CG1 VAL A 60 -6.822 -7.247 -0.377 1.00 0.00 C ATOM 843 CG2 VAL A 60 -6.665 -4.822 0.302 1.00 0.00 C ATOM 0 H VAL A 60 -8.458 -5.385 2.557 1.00 0.00 H new ATOM 0 HA VAL A 60 -9.109 -5.189 -0.153 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.092 -6.561 1.560 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.736 -7.306 -0.299 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.258 -8.210 -0.109 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -7.099 -6.995 -1.401 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.584 -4.960 0.282 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.999 -4.435 -0.660 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.926 -4.114 1.088 1.00 0.00 H new ATOM 853 N PRO A 61 -10.236 -7.164 -1.040 1.00 0.00 N ATOM 854 CA PRO A 61 -10.994 -8.285 -1.558 1.00 0.00 C ATOM 855 C PRO A 61 -10.065 -9.481 -1.736 1.00 0.00 C ATOM 856 O PRO A 61 -8.890 -9.303 -2.053 1.00 0.00 O ATOM 857 CB PRO A 61 -11.558 -7.823 -2.904 1.00 0.00 C ATOM 858 CG PRO A 61 -10.603 -6.712 -3.356 1.00 0.00 C ATOM 859 CD PRO A 61 -10.052 -6.130 -2.051 1.00 0.00 C ATOM 0 HA PRO A 61 -11.797 -8.591 -0.887 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -11.586 -8.640 -3.625 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.578 -7.453 -2.802 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -9.804 -7.106 -3.984 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.124 -5.954 -3.941 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.999 -5.869 -2.154 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.581 -5.218 -1.777 1.00 0.00 H new ATOM 867 N GLU A 62 -10.599 -10.698 -1.583 1.00 0.00 N ATOM 868 CA GLU A 62 -9.849 -11.934 -1.764 1.00 0.00 C ATOM 869 C GLU A 62 -9.013 -11.870 -3.047 1.00 0.00 C ATOM 870 O GLU A 62 -7.818 -12.160 -3.040 1.00 0.00 O ATOM 871 CB GLU A 62 -10.821 -13.125 -1.754 1.00 0.00 C ATOM 872 CG GLU A 62 -10.099 -14.463 -1.535 1.00 0.00 C ATOM 873 CD GLU A 62 -9.396 -14.544 -0.182 1.00 0.00 C ATOM 874 OE1 GLU A 62 -9.913 -13.926 0.775 1.00 0.00 O ATOM 875 OE2 GLU A 62 -8.330 -15.191 -0.131 1.00 0.00 O ATOM 0 H GLU A 62 -11.575 -10.848 -1.327 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.148 -12.068 -0.940 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -11.561 -12.981 -0.967 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -11.363 -13.157 -2.699 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -10.820 -15.276 -1.613 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.366 -14.609 -2.329 1.00 0.00 H new ATOM 882 N GLU A 63 -9.645 -11.387 -4.124 1.00 0.00 N ATOM 883 CA GLU A 63 -9.026 -11.124 -5.418 1.00 0.00 C ATOM 884 C GLU A 63 -7.637 -10.488 -5.271 1.00 0.00 C ATOM 885 O GLU A 63 -6.680 -10.926 -5.909 1.00 0.00 O ATOM 886 CB GLU A 63 -9.975 -10.231 -6.224 1.00 0.00 C ATOM 887 CG GLU A 63 -9.499 -9.989 -7.662 1.00 0.00 C ATOM 888 CD GLU A 63 -10.484 -9.138 -8.454 1.00 0.00 C ATOM 889 OE1 GLU A 63 -11.209 -8.351 -7.806 1.00 0.00 O ATOM 890 OE2 GLU A 63 -10.490 -9.293 -9.693 1.00 0.00 O ATOM 0 H GLU A 63 -10.640 -11.162 -4.112 1.00 0.00 H new ATOM 0 HA GLU A 63 -8.866 -12.065 -5.944 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.963 -10.690 -6.247 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -10.080 -9.272 -5.717 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -8.527 -9.496 -7.644 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -9.362 -10.947 -8.164 1.00 0.00 H new ATOM 897 N TRP A 64 -7.529 -9.455 -4.431 1.00 0.00 N ATOM 898 CA TRP A 64 -6.325 -8.657 -4.252 1.00 0.00 C ATOM 899 C TRP A 64 -5.536 -9.038 -3.003 1.00 0.00 C ATOM 900 O TRP A 64 -4.453 -8.498 -2.788 1.00 0.00 O ATOM 901 CB TRP A 64 -6.676 -7.164 -4.381 1.00 0.00 C ATOM 902 CG TRP A 64 -7.173 -6.780 -5.755 1.00 0.00 C ATOM 903 CD1 TRP A 64 -6.879 -7.452 -6.894 1.00 0.00 C ATOM 904 CD2 TRP A 64 -8.057 -5.691 -6.177 1.00 0.00 C ATOM 905 NE1 TRP A 64 -7.537 -6.899 -7.964 1.00 0.00 N ATOM 906 CE2 TRP A 64 -8.291 -5.819 -7.581 1.00 0.00 C ATOM 907 CE3 TRP A 64 -8.686 -4.603 -5.532 1.00 0.00 C ATOM 908 CZ2 TRP A 64 -9.115 -4.946 -8.299 1.00 0.00 C ATOM 909 CZ3 TRP A 64 -9.451 -3.671 -6.263 1.00 0.00 C ATOM 910 CH2 TRP A 64 -9.687 -3.855 -7.636 1.00 0.00 C ATOM 0 H TRP A 64 -8.303 -9.146 -3.842 1.00 0.00 H new ATOM 0 HA TRP A 64 -5.621 -8.882 -5.053 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -7.439 -6.913 -3.644 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -5.794 -6.569 -4.143 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -6.219 -8.305 -6.952 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -7.474 -7.246 -8.921 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -8.579 -4.483 -4.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -9.307 -5.112 -9.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -9.860 -2.806 -5.762 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -10.308 -3.157 -8.177 1.00 0.00 H new ATOM 921 N LYS A 65 -5.959 -10.057 -2.245 1.00 0.00 N ATOM 922 CA LYS A 65 -5.055 -10.658 -1.268 1.00 0.00 C ATOM 923 C LYS A 65 -3.806 -11.234 -1.961 1.00 0.00 C ATOM 924 O LYS A 65 -2.755 -11.374 -1.333 1.00 0.00 O ATOM 925 CB LYS A 65 -5.773 -11.687 -0.388 1.00 0.00 C ATOM 926 CG LYS A 65 -6.819 -11.014 0.518 1.00 0.00 C ATOM 927 CD LYS A 65 -7.415 -12.026 1.507 1.00 0.00 C ATOM 928 CE LYS A 65 -6.561 -12.148 2.780 1.00 0.00 C ATOM 929 NZ LYS A 65 -6.887 -11.111 3.783 1.00 0.00 N ATOM 0 H LYS A 65 -6.891 -10.469 -2.288 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.713 -9.873 -0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -6.260 -12.431 -1.018 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.044 -12.216 0.225 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.358 -10.192 1.065 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.613 -10.584 -0.093 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.426 -11.720 1.775 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.494 -13.001 1.027 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -6.710 -13.134 3.220 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -5.506 -12.073 2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -6.207 -11.162 4.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -6.835 -10.171 3.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.848 -11.270 4.146 1.00 0.00 H new ATOM 943 N SER A 66 -3.890 -11.512 -3.267 1.00 0.00 N ATOM 944 CA SER A 66 -2.738 -11.758 -4.120 1.00 0.00 C ATOM 945 C SER A 66 -1.680 -10.661 -3.938 1.00 0.00 C ATOM 946 O SER A 66 -0.550 -10.941 -3.547 1.00 0.00 O ATOM 947 CB SER A 66 -3.218 -11.814 -5.573 1.00 0.00 C ATOM 948 OG SER A 66 -3.980 -10.653 -5.852 1.00 0.00 O ATOM 0 H SER A 66 -4.779 -11.572 -3.763 1.00 0.00 H new ATOM 0 HA SER A 66 -2.273 -12.705 -3.847 1.00 0.00 H new ATOM 0 HB2 SER A 66 -2.365 -11.876 -6.249 1.00 0.00 H new ATOM 0 HB3 SER A 66 -3.820 -12.708 -5.736 1.00 0.00 H new ATOM 0 HG SER A 66 -4.934 -10.875 -5.831 1.00 0.00 H new ATOM 954 N TYR A 67 -2.049 -9.405 -4.212 1.00 0.00 N ATOM 955 CA TYR A 67 -1.158 -8.261 -4.055 1.00 0.00 C ATOM 956 C TYR A 67 -0.637 -8.150 -2.638 1.00 0.00 C ATOM 957 O TYR A 67 0.508 -7.744 -2.444 1.00 0.00 O ATOM 958 CB TYR A 67 -1.865 -6.938 -4.362 1.00 0.00 C ATOM 959 CG TYR A 67 -2.038 -6.642 -5.837 1.00 0.00 C ATOM 960 CD1 TYR A 67 -0.910 -6.493 -6.664 1.00 0.00 C ATOM 961 CD2 TYR A 67 -3.327 -6.516 -6.388 1.00 0.00 C ATOM 962 CE1 TYR A 67 -1.073 -6.261 -8.040 1.00 0.00 C ATOM 963 CE2 TYR A 67 -3.487 -6.227 -7.753 1.00 0.00 C ATOM 964 CZ TYR A 67 -2.359 -6.089 -8.579 1.00 0.00 C ATOM 965 OH TYR A 67 -2.500 -5.827 -9.907 1.00 0.00 O ATOM 0 H TYR A 67 -2.979 -9.157 -4.550 1.00 0.00 H new ATOM 0 HA TYR A 67 -0.343 -8.432 -4.758 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.847 -6.948 -3.889 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -1.300 -6.125 -3.906 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.082 -6.557 -6.241 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -4.196 -6.642 -5.759 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.208 -6.215 -8.685 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.477 -6.111 -8.168 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.134 -5.090 -10.029 1.00 0.00 H new ATOM 975 N ILE A 68 -1.470 -8.440 -1.640 1.00 0.00 N ATOM 976 CA ILE A 68 -1.025 -8.323 -0.277 1.00 0.00 C ATOM 977 C ILE A 68 0.130 -9.290 -0.057 1.00 0.00 C ATOM 978 O ILE A 68 1.194 -8.892 0.409 1.00 0.00 O ATOM 979 CB ILE A 68 -2.208 -8.597 0.660 1.00 0.00 C ATOM 980 CG1 ILE A 68 -3.178 -7.414 0.802 1.00 0.00 C ATOM 981 CG2 ILE A 68 -1.749 -9.049 2.049 1.00 0.00 C ATOM 982 CD1 ILE A 68 -3.245 -6.422 -0.362 1.00 0.00 C ATOM 0 H ILE A 68 -2.435 -8.750 -1.757 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.663 -7.318 -0.061 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.754 -9.408 0.178 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -4.179 -7.815 0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -2.908 -6.861 1.702 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.620 -9.231 2.678 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -1.167 -9.967 1.959 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -1.132 -8.271 2.499 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -3.967 -5.639 -0.131 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -2.263 -5.976 -0.517 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -3.553 -6.944 -1.268 1.00 0.00 H new ATOM 994 N GLN A 69 -0.076 -10.556 -0.418 1.00 0.00 N ATOM 995 CA GLN A 69 0.985 -11.543 -0.404 1.00 0.00 C ATOM 996 C GLN A 69 2.163 -11.040 -1.237 1.00 0.00 C ATOM 997 O GLN A 69 3.284 -11.137 -0.771 1.00 0.00 O ATOM 998 CB GLN A 69 0.418 -12.897 -0.847 1.00 0.00 C ATOM 999 CG GLN A 69 -0.020 -13.741 0.363 1.00 0.00 C ATOM 1000 CD GLN A 69 -0.845 -12.979 1.406 1.00 0.00 C ATOM 1001 OE1 GLN A 69 -0.419 -12.806 2.549 1.00 0.00 O ATOM 1002 NE2 GLN A 69 -2.029 -12.501 1.043 1.00 0.00 N ATOM 0 H GLN A 69 -0.979 -10.917 -0.725 1.00 0.00 H new ATOM 0 HA GLN A 69 1.379 -11.695 0.601 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.433 -12.738 -1.510 1.00 0.00 H new ATOM 0 HB3 GLN A 69 1.171 -13.440 -1.419 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -0.604 -14.589 0.006 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.868 -14.147 0.847 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.370 -12.651 0.094 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.597 -11.984 1.713 1.00 0.00 H new ATOM 1011 N LYS A 70 1.945 -10.424 -2.400 1.00 0.00 N ATOM 1012 CA LYS A 70 3.032 -9.843 -3.183 1.00 0.00 C ATOM 1013 C LYS A 70 3.859 -8.830 -2.383 1.00 0.00 C ATOM 1014 O LYS A 70 5.077 -8.970 -2.302 1.00 0.00 O ATOM 1015 CB LYS A 70 2.492 -9.221 -4.478 1.00 0.00 C ATOM 1016 CG LYS A 70 3.601 -9.019 -5.518 1.00 0.00 C ATOM 1017 CD LYS A 70 3.035 -8.266 -6.728 1.00 0.00 C ATOM 1018 CE LYS A 70 4.097 -8.162 -7.829 1.00 0.00 C ATOM 1019 NZ LYS A 70 3.663 -7.290 -8.937 1.00 0.00 N ATOM 0 H LYS A 70 1.022 -10.315 -2.820 1.00 0.00 H new ATOM 0 HA LYS A 70 3.710 -10.656 -3.444 1.00 0.00 H new ATOM 0 HB2 LYS A 70 1.716 -9.864 -4.894 1.00 0.00 H new ATOM 0 HB3 LYS A 70 2.025 -8.262 -4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.427 -8.458 -5.081 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.001 -9.983 -5.831 1.00 0.00 H new ATOM 0 HD2 LYS A 70 2.155 -8.784 -7.109 1.00 0.00 H new ATOM 0 HD3 LYS A 70 2.713 -7.269 -6.427 1.00 0.00 H new ATOM 0 HE2 LYS A 70 5.023 -7.774 -7.404 1.00 0.00 H new ATOM 0 HE3 LYS A 70 4.316 -9.157 -8.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 4.201 -7.526 -9.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 2.648 -7.433 -9.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 3.834 -6.296 -8.684 1.00 0.00 H new ATOM 1033 N ASN A 71 3.218 -7.814 -1.798 1.00 0.00 N ATOM 1034 CA ASN A 71 3.872 -6.862 -0.911 1.00 0.00 C ATOM 1035 C ASN A 71 4.647 -7.613 0.165 1.00 0.00 C ATOM 1036 O ASN A 71 5.823 -7.351 0.403 1.00 0.00 O ATOM 1037 CB ASN A 71 2.806 -5.967 -0.258 1.00 0.00 C ATOM 1038 CG ASN A 71 2.273 -4.862 -1.162 1.00 0.00 C ATOM 1039 OD1 ASN A 71 2.303 -3.686 -0.810 1.00 0.00 O ATOM 1040 ND2 ASN A 71 1.746 -5.215 -2.329 1.00 0.00 N ATOM 0 H ASN A 71 2.223 -7.632 -1.931 1.00 0.00 H new ATOM 0 HA ASN A 71 4.566 -6.245 -1.482 1.00 0.00 H new ATOM 0 HB2 ASN A 71 1.972 -6.591 0.063 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.229 -5.514 0.639 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.358 -4.504 -2.949 1.00 0.00 H new ATOM 0 HD22 ASN A 71 1.730 -6.197 -2.605 1.00 0.00 H new ATOM 1047 N ARG A 72 3.980 -8.582 0.790 1.00 0.00 N ATOM 1048 CA ARG A 72 4.575 -9.432 1.800 1.00 0.00 C ATOM 1049 C ARG A 72 5.836 -10.098 1.254 1.00 0.00 C ATOM 1050 O ARG A 72 6.854 -10.118 1.935 1.00 0.00 O ATOM 1051 CB ARG A 72 3.539 -10.457 2.281 1.00 0.00 C ATOM 1052 CG ARG A 72 3.591 -10.710 3.790 1.00 0.00 C ATOM 1053 CD ARG A 72 2.275 -11.355 4.261 1.00 0.00 C ATOM 1054 NE ARG A 72 1.557 -10.444 5.166 1.00 0.00 N ATOM 1055 CZ ARG A 72 0.232 -10.365 5.366 1.00 0.00 C ATOM 1056 NH1 ARG A 72 -0.645 -11.131 4.710 1.00 0.00 N ATOM 1057 NH2 ARG A 72 -0.241 -9.492 6.257 1.00 0.00 N ATOM 0 H ARG A 72 3.000 -8.795 0.602 1.00 0.00 H new ATOM 0 HA ARG A 72 4.876 -8.833 2.659 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.542 -10.108 2.012 1.00 0.00 H new ATOM 0 HB3 ARG A 72 3.699 -11.399 1.756 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.431 -11.362 4.029 1.00 0.00 H new ATOM 0 HG3 ARG A 72 3.755 -9.771 4.319 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.649 -11.592 3.400 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.485 -12.295 4.771 1.00 0.00 H new ATOM 0 HE ARG A 72 2.133 -9.797 5.704 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -0.316 -11.811 4.024 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -1.644 -11.036 4.895 1.00 0.00 H new ATOM 0 HH21 ARG A 72 0.402 -8.895 6.777 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -1.246 -9.422 6.419 1.00 0.00 H new ATOM 1071 N ASP A 73 5.773 -10.650 0.039 1.00 0.00 N ATOM 1072 CA ASP A 73 6.814 -11.454 -0.536 1.00 0.00 C ATOM 1073 C ASP A 73 8.005 -10.577 -0.896 1.00 0.00 C ATOM 1074 O ASP A 73 9.147 -10.954 -0.642 1.00 0.00 O ATOM 1075 CB ASP A 73 6.233 -12.258 -1.693 1.00 0.00 C ATOM 1076 CG ASP A 73 5.883 -13.667 -1.247 1.00 0.00 C ATOM 1077 OD1 ASP A 73 4.784 -13.850 -0.677 1.00 0.00 O ATOM 1078 OD2 ASP A 73 6.777 -14.542 -1.232 1.00 0.00 O ATOM 0 H ASP A 73 4.967 -10.537 -0.576 1.00 0.00 H new ATOM 0 HA ASP A 73 7.202 -12.182 0.176 1.00 0.00 H new ATOM 0 HB2 ASP A 73 5.342 -11.761 -2.076 1.00 0.00 H new ATOM 0 HB3 ASP A 73 6.952 -12.299 -2.511 1.00 0.00 H new ATOM 1083 N PHE A 74 7.723 -9.384 -1.427 1.00 0.00 N ATOM 1084 CA PHE A 74 8.732 -8.383 -1.734 1.00 0.00 C ATOM 1085 C PHE A 74 9.678 -8.151 -0.555 1.00 0.00 C ATOM 1086 O PHE A 74 10.885 -8.026 -0.757 1.00 0.00 O ATOM 1087 CB PHE A 74 8.052 -7.075 -2.168 1.00 0.00 C ATOM 1088 CG PHE A 74 8.116 -6.832 -3.662 1.00 0.00 C ATOM 1089 CD1 PHE A 74 7.543 -7.765 -4.546 1.00 0.00 C ATOM 1090 CD2 PHE A 74 8.859 -5.750 -4.169 1.00 0.00 C ATOM 1091 CE1 PHE A 74 7.699 -7.604 -5.935 1.00 0.00 C ATOM 1092 CE2 PHE A 74 8.993 -5.576 -5.557 1.00 0.00 C ATOM 1093 CZ PHE A 74 8.413 -6.503 -6.440 1.00 0.00 C ATOM 0 H PHE A 74 6.774 -9.089 -1.656 1.00 0.00 H new ATOM 0 HA PHE A 74 9.342 -8.753 -2.558 1.00 0.00 H new ATOM 0 HB2 PHE A 74 7.008 -7.095 -1.855 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.524 -6.240 -1.651 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.984 -8.604 -4.159 1.00 0.00 H new ATOM 0 HD2 PHE A 74 9.327 -5.052 -3.490 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.270 -8.326 -6.614 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.541 -4.730 -5.945 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.516 -6.370 -7.507 1.00 0.00 H new ATOM 1103 N PHE A 75 9.134 -8.072 0.662 1.00 0.00 N ATOM 1104 CA PHE A 75 9.885 -7.681 1.842 1.00 0.00 C ATOM 1105 C PHE A 75 9.848 -8.758 2.922 1.00 0.00 C ATOM 1106 O PHE A 75 9.883 -8.416 4.097 1.00 0.00 O ATOM 1107 CB PHE A 75 9.267 -6.390 2.383 1.00 0.00 C ATOM 1108 CG PHE A 75 9.047 -5.315 1.339 1.00 0.00 C ATOM 1109 CD1 PHE A 75 10.145 -4.772 0.649 1.00 0.00 C ATOM 1110 CD2 PHE A 75 7.740 -4.940 0.984 1.00 0.00 C ATOM 1111 CE1 PHE A 75 9.933 -3.884 -0.418 1.00 0.00 C ATOM 1112 CE2 PHE A 75 7.528 -4.041 -0.072 1.00 0.00 C ATOM 1113 CZ PHE A 75 8.623 -3.538 -0.789 1.00 0.00 C ATOM 0 H PHE A 75 8.153 -8.280 0.850 1.00 0.00 H new ATOM 0 HA PHE A 75 10.930 -7.536 1.567 1.00 0.00 H new ATOM 0 HB2 PHE A 75 8.311 -6.627 2.849 1.00 0.00 H new ATOM 0 HB3 PHE A 75 9.913 -5.992 3.165 1.00 0.00 H new ATOM 0 HD1 PHE A 75 11.151 -5.038 0.939 1.00 0.00 H new ATOM 0 HD2 PHE A 75 6.897 -5.345 1.525 1.00 0.00 H new ATOM 0 HE1 PHE A 75 10.775 -3.468 -0.952 1.00 0.00 H new ATOM 0 HE2 PHE A 75 6.525 -3.737 -0.332 1.00 0.00 H new ATOM 0 HZ PHE A 75 8.458 -2.881 -1.631 1.00 0.00 H new ATOM 1123 N LYS A 76 9.740 -10.041 2.571 1.00 0.00 N ATOM 1124 CA LYS A 76 9.514 -11.058 3.580 1.00 0.00 C ATOM 1125 C LYS A 76 10.815 -11.475 4.263 1.00 0.00 C ATOM 1126 O LYS A 76 11.924 -11.190 3.813 1.00 0.00 O ATOM 1127 CB LYS A 76 8.808 -12.276 2.987 1.00 0.00 C ATOM 1128 CG LYS A 76 7.675 -12.849 3.863 1.00 0.00 C ATOM 1129 CD LYS A 76 6.548 -13.496 3.037 1.00 0.00 C ATOM 1130 CE LYS A 76 7.067 -14.513 2.008 1.00 0.00 C ATOM 1131 NZ LYS A 76 5.998 -15.115 1.190 1.00 0.00 N ATOM 0 H LYS A 76 9.805 -10.388 1.614 1.00 0.00 H new ATOM 0 HA LYS A 76 8.865 -10.619 4.338 1.00 0.00 H new ATOM 0 HB2 LYS A 76 8.396 -12.004 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 76 9.546 -13.059 2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 76 8.090 -13.591 4.546 1.00 0.00 H new ATOM 0 HG3 LYS A 76 7.257 -12.050 4.476 1.00 0.00 H new ATOM 0 HD2 LYS A 76 5.850 -13.993 3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 76 5.990 -12.716 2.519 1.00 0.00 H new ATOM 0 HE2 LYS A 76 7.784 -14.020 1.351 1.00 0.00 H new ATOM 0 HE3 LYS A 76 7.605 -15.305 2.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 6.406 -15.498 0.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 5.543 -15.883 1.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 5.290 -14.390 0.955 1.00 0.00 H new ATOM 1145 N LYS A 77 10.604 -12.156 5.380 1.00 0.00 N ATOM 1146 CA LYS A 77 11.418 -12.237 6.554 1.00 0.00 C ATOM 1147 C LYS A 77 10.484 -12.798 7.624 1.00 0.00 C ATOM 1148 O LYS A 77 9.258 -12.604 7.429 1.00 0.00 O ATOM 1149 CB LYS A 77 11.780 -10.813 6.946 1.00 0.00 C ATOM 1150 CG LYS A 77 10.621 -9.801 6.837 1.00 0.00 C ATOM 1151 CD LYS A 77 10.395 -8.948 8.094 1.00 0.00 C ATOM 1152 CE LYS A 77 10.010 -9.744 9.353 1.00 0.00 C ATOM 1153 NZ LYS A 77 8.836 -10.619 9.158 1.00 0.00 N ATOM 1154 OXT LYS A 77 10.977 -13.283 8.660 1.00 0.00 O ATOM 0 H LYS A 77 9.762 -12.723 5.482 1.00 0.00 H new ATOM 0 HA LYS A 77 12.319 -12.835 6.422 1.00 0.00 H new ATOM 0 HB2 LYS A 77 12.147 -10.815 7.972 1.00 0.00 H new ATOM 0 HB3 LYS A 77 12.601 -10.474 6.314 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.814 -9.138 5.994 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.703 -10.343 6.612 1.00 0.00 H new ATOM 0 HD2 LYS A 77 11.304 -8.384 8.302 1.00 0.00 H new ATOM 0 HD3 LYS A 77 9.610 -8.221 7.886 1.00 0.00 H new ATOM 0 HE2 LYS A 77 10.860 -10.352 9.663 1.00 0.00 H new ATOM 0 HE3 LYS A 77 9.804 -9.047 10.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.828 -11.357 9.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 7.966 -10.053 9.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 8.886 -11.063 8.219 1.00 0.00 H new TER 1168 LYS A 77 HETATM 1169 FE1 F3S A 78 -0.590 4.725 -4.973 1.00 0.00 FE HETATM 1170 FE3 F3S A 78 -2.259 5.894 -3.293 1.00 0.00 FE HETATM 1171 FE4 F3S A 78 0.247 6.110 -2.889 1.00 0.00 FE HETATM 1172 S1 F3S A 78 -2.413 5.943 -5.409 1.00 0.00 S HETATM 1173 S2 F3S A 78 0.985 6.393 -4.956 1.00 0.00 S HETATM 1174 S3 F3S A 78 -0.875 4.303 -2.759 1.00 0.00 S HETATM 1175 S4 F3S A 78 -1.122 7.904 -2.786 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 3.412 3.895 6.928 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 1.839 2.012 7.594 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 1.399 4.288 8.395 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 1.007 3.715 5.985 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -0.149 2.880 7.525 1.00 0.00 S HETATM 1181 S2 SF4 A 79 1.912 5.498 6.817 1.00 0.00 S HETATM 1182 S3 SF4 A 79 2.603 2.259 5.576 1.00 0.00 S HETATM 1183 S4 SF4 A 79 3.058 3.017 8.987 1.00 0.00 S