USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 472 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 38 THR OG1 : rot 160:sc= -0.116 USER MOD Set 1.2: A 39 THR OG1 : rot 13:sc= 0.784 USER MOD Set 1.3: A 53 TYR OH : rot 180:sc= -1.17 USER MOD Set 2.1: A 16 TYR OH : rot 138:sc= 0.76 USER MOD Set 2.2: A 23 GLN :FLIP amide:sc= -1.42! C(o=-3.8!,f=-0.66!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 16:sc= 0.146! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 28:sc= 0.0103 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0144 X(o=-0.014,f=-0.19) USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot -18:sc= -2.71! USER MOD Single : A 57 ASN : amide:sc= -0.13 K(o=-0.13,f=-1.4!) USER MOD Single : A 58 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.58) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= -0.29 X(o=-0.29,f=-0.07) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.733 4.364 -14.214 1.00 0.00 N ATOM 2 CA GLY A 1 -13.906 4.689 -12.808 1.00 0.00 C ATOM 3 C GLY A 1 -12.944 5.799 -12.380 1.00 0.00 C ATOM 4 O GLY A 1 -11.749 5.735 -12.667 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.397 3.609 -14.480 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.920 5.209 -14.791 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.758 4.042 -14.378 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.934 5.004 -12.628 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.734 3.800 -12.202 1.00 0.00 H new ATOM 8 N SER A 2 -13.500 6.790 -11.700 1.00 0.00 N ATOM 9 CA SER A 2 -12.706 7.913 -11.229 1.00 0.00 C ATOM 10 C SER A 2 -12.178 8.716 -12.419 1.00 0.00 C ATOM 11 O SER A 2 -11.294 8.255 -13.140 1.00 0.00 O ATOM 12 CB SER A 2 -11.546 7.437 -10.352 1.00 0.00 C ATOM 13 OG SER A 2 -11.999 6.699 -9.221 1.00 0.00 O ATOM 0 H SER A 2 -14.491 6.839 -11.463 1.00 0.00 H new ATOM 0 HA SER A 2 -13.345 8.554 -10.622 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.875 6.816 -10.945 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.969 8.298 -10.015 1.00 0.00 H new ATOM 0 HG SER A 2 -11.229 6.412 -8.688 1.00 0.00 H new ATOM 19 N SER A 3 -12.741 9.903 -12.589 1.00 0.00 N ATOM 20 CA SER A 3 -12.338 10.774 -13.679 1.00 0.00 C ATOM 21 C SER A 3 -10.987 11.418 -13.362 1.00 0.00 C ATOM 22 O SER A 3 -10.930 12.469 -12.726 1.00 0.00 O ATOM 23 CB SER A 3 -13.391 11.852 -13.941 1.00 0.00 C ATOM 24 OG SER A 3 -12.996 12.743 -14.980 1.00 0.00 O ATOM 0 H SER A 3 -13.474 10.282 -11.989 1.00 0.00 H new ATOM 0 HA SER A 3 -12.243 10.170 -14.582 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.335 11.379 -14.209 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.566 12.417 -13.026 1.00 0.00 H new ATOM 0 HG SER A 3 -13.696 13.415 -15.118 1.00 0.00 H new ATOM 30 N GLY A 4 -9.932 10.760 -13.821 1.00 0.00 N ATOM 31 CA GLY A 4 -8.585 11.255 -13.594 1.00 0.00 C ATOM 32 C GLY A 4 -7.769 10.263 -12.762 1.00 0.00 C ATOM 33 O GLY A 4 -7.699 9.081 -13.092 1.00 0.00 O ATOM 0 H GLY A 4 -9.983 9.889 -14.349 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.091 11.426 -14.550 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.628 12.216 -13.081 1.00 0.00 H new ATOM 37 N SER A 5 -7.173 10.783 -11.698 1.00 0.00 N ATOM 38 CA SER A 5 -6.365 9.958 -10.816 1.00 0.00 C ATOM 39 C SER A 5 -7.260 8.991 -10.039 1.00 0.00 C ATOM 40 O SER A 5 -8.464 9.214 -9.919 1.00 0.00 O ATOM 41 CB SER A 5 -5.549 10.820 -9.850 1.00 0.00 C ATOM 42 OG SER A 5 -4.425 11.419 -10.489 1.00 0.00 O ATOM 0 H SER A 5 -7.234 11.765 -11.427 1.00 0.00 H new ATOM 0 HA SER A 5 -5.667 9.385 -11.427 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.187 11.599 -9.432 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.208 10.206 -9.016 1.00 0.00 H new ATOM 0 HG SER A 5 -3.931 11.962 -9.840 1.00 0.00 H new ATOM 48 N SER A 6 -6.637 7.938 -9.530 1.00 0.00 N ATOM 49 CA SER A 6 -7.362 6.936 -8.767 1.00 0.00 C ATOM 50 C SER A 6 -6.380 5.954 -8.126 1.00 0.00 C ATOM 51 O SER A 6 -5.514 5.405 -8.805 1.00 0.00 O ATOM 52 CB SER A 6 -8.361 6.187 -9.651 1.00 0.00 C ATOM 53 OG SER A 6 -7.731 5.171 -10.427 1.00 0.00 O ATOM 0 H SER A 6 -5.638 7.757 -9.631 1.00 0.00 H new ATOM 0 HA SER A 6 -7.922 7.444 -7.982 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.133 5.739 -9.026 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.859 6.894 -10.315 1.00 0.00 H new ATOM 0 HG SER A 6 -6.838 4.989 -10.065 1.00 0.00 H new ATOM 59 N GLY A 7 -6.547 5.763 -6.826 1.00 0.00 N ATOM 60 CA GLY A 7 -5.686 4.857 -6.085 1.00 0.00 C ATOM 61 C GLY A 7 -4.917 5.601 -4.992 1.00 0.00 C ATOM 62 O GLY A 7 -4.908 6.831 -4.962 1.00 0.00 O ATOM 0 H GLY A 7 -7.266 6.221 -6.266 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.286 4.065 -5.637 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.983 4.378 -6.767 1.00 0.00 H new ATOM 66 N GLU A 8 -4.292 4.825 -4.119 1.00 0.00 N ATOM 67 CA GLU A 8 -3.522 5.395 -3.027 1.00 0.00 C ATOM 68 C GLU A 8 -2.073 4.908 -3.088 1.00 0.00 C ATOM 69 O GLU A 8 -1.786 3.758 -2.761 1.00 0.00 O ATOM 70 CB GLU A 8 -4.157 5.060 -1.676 1.00 0.00 C ATOM 71 CG GLU A 8 -4.729 6.315 -1.012 1.00 0.00 C ATOM 72 CD GLU A 8 -6.209 6.492 -1.358 1.00 0.00 C ATOM 73 OE1 GLU A 8 -6.877 5.451 -1.542 1.00 0.00 O ATOM 74 OE2 GLU A 8 -6.638 7.663 -1.431 1.00 0.00 O ATOM 0 H GLU A 8 -4.303 3.805 -4.146 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.524 6.480 -3.134 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.949 4.325 -1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.412 4.606 -1.023 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.610 6.245 0.069 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.168 7.191 -1.338 1.00 0.00 H new ATOM 81 N GLU A 9 -1.197 5.809 -3.508 1.00 0.00 N ATOM 82 CA GLU A 9 0.216 5.486 -3.615 1.00 0.00 C ATOM 83 C GLU A 9 0.825 5.298 -2.225 1.00 0.00 C ATOM 84 O GLU A 9 0.767 6.200 -1.390 1.00 0.00 O ATOM 85 CB GLU A 9 0.966 6.563 -4.401 1.00 0.00 C ATOM 86 CG GLU A 9 1.421 6.032 -5.762 1.00 0.00 C ATOM 87 CD GLU A 9 2.832 6.520 -6.097 1.00 0.00 C ATOM 88 OE1 GLU A 9 3.274 7.480 -5.430 1.00 0.00 O ATOM 89 OE2 GLU A 9 3.437 5.921 -7.013 1.00 0.00 O ATOM 0 H GLU A 9 -1.438 6.763 -3.778 1.00 0.00 H new ATOM 0 HA GLU A 9 0.314 4.548 -4.162 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.321 7.430 -4.542 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.832 6.899 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.401 4.942 -5.756 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.726 6.360 -6.535 1.00 0.00 H new ATOM 96 N PHE A 10 1.395 4.120 -2.018 1.00 0.00 N ATOM 97 CA PHE A 10 2.014 3.802 -0.742 1.00 0.00 C ATOM 98 C PHE A 10 3.402 3.190 -0.944 1.00 0.00 C ATOM 99 O PHE A 10 3.748 2.778 -2.050 1.00 0.00 O ATOM 100 CB PHE A 10 1.113 2.777 -0.051 1.00 0.00 C ATOM 101 CG PHE A 10 0.075 3.394 0.889 1.00 0.00 C ATOM 102 CD1 PHE A 10 -0.994 4.061 0.378 1.00 0.00 C ATOM 103 CD2 PHE A 10 0.223 3.276 2.236 1.00 0.00 C ATOM 104 CE1 PHE A 10 -1.957 4.634 1.250 1.00 0.00 C ATOM 105 CE2 PHE A 10 -0.741 3.849 3.108 1.00 0.00 C ATOM 106 CZ PHE A 10 -1.810 4.516 2.597 1.00 0.00 C ATOM 0 H PHE A 10 1.441 3.374 -2.712 1.00 0.00 H new ATOM 0 HA PHE A 10 2.129 4.708 -0.148 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.597 2.191 -0.812 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.736 2.085 0.516 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.111 4.155 -0.692 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.073 2.747 2.642 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.806 5.163 0.844 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.625 3.755 4.178 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.542 4.952 3.261 1.00 0.00 H new ATOM 116 N VAL A 11 4.159 3.149 0.143 1.00 0.00 N ATOM 117 CA VAL A 11 5.501 2.594 0.099 1.00 0.00 C ATOM 118 C VAL A 11 5.600 1.431 1.088 1.00 0.00 C ATOM 119 O VAL A 11 5.102 1.522 2.210 1.00 0.00 O ATOM 120 CB VAL A 11 6.531 3.694 0.365 1.00 0.00 C ATOM 121 CG1 VAL A 11 7.793 3.119 1.011 1.00 0.00 C ATOM 122 CG2 VAL A 11 6.870 4.451 -0.921 1.00 0.00 C ATOM 0 H VAL A 11 3.868 3.491 1.059 1.00 0.00 H new ATOM 0 HA VAL A 11 5.718 2.197 -0.893 1.00 0.00 H new ATOM 0 HB VAL A 11 6.090 4.403 1.065 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.509 3.922 1.189 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.534 2.647 1.959 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.237 2.378 0.346 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.604 5.227 -0.704 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.282 3.757 -1.654 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.966 4.909 -1.323 1.00 0.00 H new ATOM 132 N ALA A 12 6.246 0.366 0.637 1.00 0.00 N ATOM 133 CA ALA A 12 6.416 -0.813 1.469 1.00 0.00 C ATOM 134 C ALA A 12 7.415 -0.504 2.586 1.00 0.00 C ATOM 135 O ALA A 12 8.577 -0.203 2.319 1.00 0.00 O ATOM 136 CB ALA A 12 6.860 -1.991 0.600 1.00 0.00 C ATOM 0 H ALA A 12 6.658 0.295 -0.293 1.00 0.00 H new ATOM 0 HA ALA A 12 5.472 -1.091 1.938 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.988 -2.876 1.224 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.103 -2.189 -0.159 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.806 -1.749 0.115 1.00 0.00 H new ATOM 142 N ILE A 13 6.925 -0.590 3.814 1.00 0.00 N ATOM 143 CA ILE A 13 7.760 -0.323 4.973 1.00 0.00 C ATOM 144 C ILE A 13 8.919 -1.322 5.002 1.00 0.00 C ATOM 145 O ILE A 13 9.943 -1.071 5.635 1.00 0.00 O ATOM 146 CB ILE A 13 6.918 -0.320 6.251 1.00 0.00 C ATOM 147 CG1 ILE A 13 6.116 -1.616 6.382 1.00 0.00 C ATOM 148 CG2 ILE A 13 6.022 0.918 6.314 1.00 0.00 C ATOM 149 CD1 ILE A 13 6.089 -2.100 7.833 1.00 0.00 C ATOM 0 H ILE A 13 5.961 -0.841 4.032 1.00 0.00 H new ATOM 0 HA ILE A 13 8.198 0.673 4.906 1.00 0.00 H new ATOM 0 HB ILE A 13 7.593 -0.272 7.105 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.097 -1.454 6.030 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.555 -2.385 5.746 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.434 0.895 7.232 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.640 1.816 6.301 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.352 0.926 5.454 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.512 -3.023 7.898 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.108 -2.284 8.174 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.627 -1.339 8.462 1.00 0.00 H new ATOM 161 N ALA A 14 8.718 -2.433 4.309 1.00 0.00 N ATOM 162 CA ALA A 14 9.733 -3.470 4.247 1.00 0.00 C ATOM 163 C ALA A 14 9.388 -4.449 3.122 1.00 0.00 C ATOM 164 O ALA A 14 8.217 -4.644 2.802 1.00 0.00 O ATOM 165 CB ALA A 14 9.841 -4.161 5.608 1.00 0.00 C ATOM 0 H ALA A 14 7.867 -2.637 3.785 1.00 0.00 H new ATOM 0 HA ALA A 14 10.708 -3.039 4.022 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.603 -4.939 5.561 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.116 -3.429 6.367 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.881 -4.608 5.866 1.00 0.00 H new ATOM 171 N ASP A 15 10.430 -5.038 2.554 1.00 0.00 N ATOM 172 CA ASP A 15 10.253 -5.991 1.472 1.00 0.00 C ATOM 173 C ASP A 15 9.325 -7.116 1.936 1.00 0.00 C ATOM 174 O ASP A 15 9.333 -7.488 3.109 1.00 0.00 O ATOM 175 CB ASP A 15 11.588 -6.617 1.065 1.00 0.00 C ATOM 176 CG ASP A 15 11.480 -7.976 0.370 1.00 0.00 C ATOM 177 OD1 ASP A 15 11.409 -8.985 1.105 1.00 0.00 O ATOM 178 OD2 ASP A 15 11.471 -7.975 -0.880 1.00 0.00 O ATOM 0 H ASP A 15 11.400 -4.873 2.823 1.00 0.00 H new ATOM 0 HA ASP A 15 9.830 -5.459 0.620 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.108 -5.927 0.401 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.206 -6.729 1.956 1.00 0.00 H new ATOM 183 N TYR A 16 8.548 -7.626 0.992 1.00 0.00 N ATOM 184 CA TYR A 16 7.616 -8.701 1.290 1.00 0.00 C ATOM 185 C TYR A 16 7.697 -9.804 0.233 1.00 0.00 C ATOM 186 O TYR A 16 8.106 -9.555 -0.900 1.00 0.00 O ATOM 187 CB TYR A 16 6.221 -8.073 1.249 1.00 0.00 C ATOM 188 CG TYR A 16 5.080 -9.090 1.309 1.00 0.00 C ATOM 189 CD1 TYR A 16 4.994 -9.970 2.369 1.00 0.00 C ATOM 190 CD2 TYR A 16 4.135 -9.127 0.303 1.00 0.00 C ATOM 191 CE1 TYR A 16 3.920 -10.927 2.425 1.00 0.00 C ATOM 192 CE2 TYR A 16 3.061 -10.084 0.359 1.00 0.00 C ATOM 193 CZ TYR A 16 3.006 -10.937 1.417 1.00 0.00 C ATOM 194 OH TYR A 16 1.991 -11.840 1.470 1.00 0.00 O ATOM 0 H TYR A 16 8.544 -7.315 0.021 1.00 0.00 H new ATOM 0 HA TYR A 16 7.844 -9.150 2.257 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.121 -7.380 2.084 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.124 -7.487 0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.733 -9.941 3.156 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.202 -8.438 -0.526 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.841 -11.621 3.248 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.316 -10.124 -0.422 1.00 0.00 H new ATOM 0 HH TYR A 16 1.153 -11.406 1.205 1.00 0.00 H new ATOM 204 N ALA A 17 7.300 -11.001 0.642 1.00 0.00 N ATOM 205 CA ALA A 17 7.323 -12.143 -0.255 1.00 0.00 C ATOM 206 C ALA A 17 5.961 -12.841 -0.220 1.00 0.00 C ATOM 207 O ALA A 17 5.599 -13.452 0.785 1.00 0.00 O ATOM 208 CB ALA A 17 8.468 -13.079 0.137 1.00 0.00 C ATOM 0 H ALA A 17 6.961 -11.204 1.582 1.00 0.00 H new ATOM 0 HA ALA A 17 7.503 -11.821 -1.281 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.484 -13.936 -0.537 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.415 -12.544 0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.321 -13.425 1.160 1.00 0.00 H new ATOM 214 N ALA A 18 5.244 -12.726 -1.328 1.00 0.00 N ATOM 215 CA ALA A 18 3.931 -13.339 -1.436 1.00 0.00 C ATOM 216 C ALA A 18 4.033 -14.822 -1.077 1.00 0.00 C ATOM 217 O ALA A 18 4.765 -15.571 -1.722 1.00 0.00 O ATOM 218 CB ALA A 18 3.378 -13.116 -2.845 1.00 0.00 C ATOM 0 H ALA A 18 5.547 -12.218 -2.159 1.00 0.00 H new ATOM 0 HA ALA A 18 3.234 -12.879 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.393 -13.576 -2.926 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.296 -12.046 -3.039 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.050 -13.567 -3.575 1.00 0.00 H new ATOM 224 N THR A 19 3.289 -15.203 -0.049 1.00 0.00 N ATOM 225 CA THR A 19 3.287 -16.584 0.403 1.00 0.00 C ATOM 226 C THR A 19 2.394 -17.439 -0.498 1.00 0.00 C ATOM 227 O THR A 19 2.556 -18.656 -0.564 1.00 0.00 O ATOM 228 CB THR A 19 2.861 -16.600 1.872 1.00 0.00 C ATOM 229 OG1 THR A 19 4.083 -16.767 2.586 1.00 0.00 O ATOM 230 CG2 THR A 19 2.046 -17.843 2.232 1.00 0.00 C ATOM 0 H THR A 19 2.683 -14.579 0.484 1.00 0.00 H new ATOM 0 HA THR A 19 4.282 -17.024 0.333 1.00 0.00 H new ATOM 0 HB THR A 19 2.275 -15.707 2.090 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.899 -16.786 3.548 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.769 -17.804 3.286 1.00 0.00 H new ATOM 0 HG22 THR A 19 1.144 -17.876 1.621 1.00 0.00 H new ATOM 0 HG23 THR A 19 2.643 -18.736 2.046 1.00 0.00 H new ATOM 238 N ASP A 20 1.469 -16.767 -1.169 1.00 0.00 N ATOM 239 CA ASP A 20 0.550 -17.450 -2.063 1.00 0.00 C ATOM 240 C ASP A 20 0.679 -16.860 -3.469 1.00 0.00 C ATOM 241 O ASP A 20 1.493 -15.967 -3.698 1.00 0.00 O ATOM 242 CB ASP A 20 -0.899 -17.269 -1.606 1.00 0.00 C ATOM 243 CG ASP A 20 -1.551 -18.520 -1.013 1.00 0.00 C ATOM 244 OD1 ASP A 20 -0.841 -19.545 -0.929 1.00 0.00 O ATOM 245 OD2 ASP A 20 -2.746 -18.423 -0.658 1.00 0.00 O ATOM 0 H ASP A 20 1.337 -15.757 -1.111 1.00 0.00 H new ATOM 0 HA ASP A 20 0.801 -18.511 -2.058 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.933 -16.473 -0.862 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.494 -16.936 -2.457 1.00 0.00 H new ATOM 250 N GLU A 21 -0.135 -17.384 -4.373 1.00 0.00 N ATOM 251 CA GLU A 21 -0.122 -16.920 -5.750 1.00 0.00 C ATOM 252 C GLU A 21 -1.237 -15.897 -5.976 1.00 0.00 C ATOM 253 O GLU A 21 -1.615 -15.627 -7.115 1.00 0.00 O ATOM 254 CB GLU A 21 -0.248 -18.093 -6.724 1.00 0.00 C ATOM 255 CG GLU A 21 -1.611 -18.774 -6.589 1.00 0.00 C ATOM 256 CD GLU A 21 -1.467 -20.297 -6.605 1.00 0.00 C ATOM 257 OE1 GLU A 21 -0.441 -20.776 -6.074 1.00 0.00 O ATOM 258 OE2 GLU A 21 -2.385 -20.949 -7.148 1.00 0.00 O ATOM 0 H GLU A 21 -0.808 -18.126 -4.179 1.00 0.00 H new ATOM 0 HA GLU A 21 0.834 -16.433 -5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.115 -17.738 -7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.544 -18.816 -6.532 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.088 -18.460 -5.661 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.262 -18.458 -7.404 1.00 0.00 H new ATOM 265 N THR A 22 -1.732 -15.355 -4.873 1.00 0.00 N ATOM 266 CA THR A 22 -2.796 -14.367 -4.937 1.00 0.00 C ATOM 267 C THR A 22 -2.406 -13.112 -4.153 1.00 0.00 C ATOM 268 O THR A 22 -3.257 -12.469 -3.541 1.00 0.00 O ATOM 269 CB THR A 22 -4.082 -15.024 -4.431 1.00 0.00 C ATOM 270 OG1 THR A 22 -3.751 -15.470 -3.119 1.00 0.00 O ATOM 271 CG2 THR A 22 -4.419 -16.311 -5.188 1.00 0.00 C ATOM 0 H THR A 22 -1.416 -15.581 -3.930 1.00 0.00 H new ATOM 0 HA THR A 22 -2.965 -14.033 -5.961 1.00 0.00 H new ATOM 0 HB THR A 22 -4.910 -14.321 -4.524 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.530 -15.907 -2.716 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.340 -16.737 -4.790 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.551 -16.087 -6.246 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.606 -17.027 -5.067 1.00 0.00 H new ATOM 279 N GLN A 23 -1.118 -12.802 -4.198 1.00 0.00 N ATOM 280 CA GLN A 23 -0.605 -11.635 -3.499 1.00 0.00 C ATOM 281 C GLN A 23 0.405 -10.894 -4.377 1.00 0.00 C ATOM 282 O GLN A 23 0.858 -11.422 -5.391 1.00 0.00 O ATOM 283 CB GLN A 23 0.018 -12.029 -2.159 1.00 0.00 C ATOM 284 CG GLN A 23 -1.029 -12.641 -1.226 1.00 0.00 C ATOM 285 CD GLN A 23 -0.383 -13.155 0.062 1.00 0.00 C ATOM 286 OE1 GLN A 23 -0.436 -12.295 1.075 1.00 0.00 O flip ATOM 287 NE2 GLN A 23 0.130 -14.260 0.131 1.00 0.00 N flip ATOM 0 H GLN A 23 -0.415 -13.338 -4.707 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.438 -10.964 -3.291 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.824 -12.743 -2.325 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.461 -11.152 -1.688 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.786 -11.895 -0.985 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.539 -13.460 -1.733 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.136 -14.871 -0.686 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.552 -14.572 1.005 1.00 0.00 H new ATOM 296 N LEU A 24 0.729 -9.680 -3.955 1.00 0.00 N ATOM 297 CA LEU A 24 1.677 -8.860 -4.689 1.00 0.00 C ATOM 298 C LEU A 24 2.998 -8.802 -3.919 1.00 0.00 C ATOM 299 O LEU A 24 3.007 -8.565 -2.712 1.00 0.00 O ATOM 300 CB LEU A 24 1.077 -7.484 -4.988 1.00 0.00 C ATOM 301 CG LEU A 24 0.078 -7.425 -6.144 1.00 0.00 C ATOM 302 CD1 LEU A 24 -0.236 -5.976 -6.524 1.00 0.00 C ATOM 303 CD2 LEU A 24 0.576 -8.236 -7.342 1.00 0.00 C ATOM 0 H LEU A 24 0.351 -9.245 -3.113 1.00 0.00 H new ATOM 0 HA LEU A 24 1.894 -9.305 -5.660 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.582 -7.122 -4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.892 -6.793 -5.203 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.855 -7.881 -5.812 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.949 -5.962 -7.349 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.665 -5.459 -5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.682 -5.473 -6.829 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.153 -8.177 -8.150 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.529 -7.833 -7.684 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.707 -9.277 -7.047 1.00 0.00 H new ATOM 315 N SER A 25 4.081 -9.022 -4.649 1.00 0.00 N ATOM 316 CA SER A 25 5.405 -8.997 -4.049 1.00 0.00 C ATOM 317 C SER A 25 6.126 -7.701 -4.426 1.00 0.00 C ATOM 318 O SER A 25 6.196 -7.345 -5.601 1.00 0.00 O ATOM 319 CB SER A 25 6.230 -10.210 -4.485 1.00 0.00 C ATOM 320 OG SER A 25 6.171 -10.417 -5.894 1.00 0.00 O ATOM 0 H SER A 25 4.070 -9.218 -5.650 1.00 0.00 H new ATOM 0 HA SER A 25 5.291 -9.040 -2.966 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.268 -10.070 -4.182 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.865 -11.100 -3.972 1.00 0.00 H new ATOM 0 HG SER A 25 6.010 -9.561 -6.344 1.00 0.00 H new ATOM 326 N PHE A 26 6.643 -7.031 -3.407 1.00 0.00 N ATOM 327 CA PHE A 26 7.356 -5.783 -3.616 1.00 0.00 C ATOM 328 C PHE A 26 8.591 -5.699 -2.717 1.00 0.00 C ATOM 329 O PHE A 26 8.877 -6.627 -1.961 1.00 0.00 O ATOM 330 CB PHE A 26 6.395 -4.651 -3.248 1.00 0.00 C ATOM 331 CG PHE A 26 5.478 -4.973 -2.066 1.00 0.00 C ATOM 332 CD1 PHE A 26 5.909 -4.758 -0.794 1.00 0.00 C ATOM 333 CD2 PHE A 26 4.234 -5.474 -2.287 1.00 0.00 C ATOM 334 CE1 PHE A 26 5.059 -5.057 0.303 1.00 0.00 C ATOM 335 CE2 PHE A 26 3.383 -5.773 -1.190 1.00 0.00 C ATOM 336 CZ PHE A 26 3.814 -5.558 0.082 1.00 0.00 C ATOM 0 H PHE A 26 6.582 -7.329 -2.433 1.00 0.00 H new ATOM 0 HA PHE A 26 7.688 -5.714 -4.652 1.00 0.00 H new ATOM 0 HB2 PHE A 26 6.974 -3.758 -3.012 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.781 -4.413 -4.117 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.898 -4.360 -0.619 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.893 -5.645 -3.297 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.401 -4.887 1.313 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.394 -6.171 -1.366 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.167 -5.785 0.917 1.00 0.00 H new ATOM 346 N LEU A 27 9.291 -4.579 -2.829 1.00 0.00 N ATOM 347 CA LEU A 27 10.488 -4.363 -2.036 1.00 0.00 C ATOM 348 C LEU A 27 10.353 -3.048 -1.264 1.00 0.00 C ATOM 349 O LEU A 27 9.778 -2.085 -1.768 1.00 0.00 O ATOM 350 CB LEU A 27 11.736 -4.431 -2.919 1.00 0.00 C ATOM 351 CG LEU A 27 12.743 -3.293 -2.747 1.00 0.00 C ATOM 352 CD1 LEU A 27 13.516 -3.438 -1.434 1.00 0.00 C ATOM 353 CD2 LEU A 27 13.678 -3.200 -3.955 1.00 0.00 C ATOM 0 H LEU A 27 9.051 -3.812 -3.457 1.00 0.00 H new ATOM 0 HA LEU A 27 10.604 -5.157 -1.298 1.00 0.00 H new ATOM 0 HB2 LEU A 27 12.246 -5.374 -2.721 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.418 -4.454 -3.961 1.00 0.00 H new ATOM 0 HG LEU A 27 12.191 -2.355 -2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 27 14.225 -2.616 -1.337 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.818 -3.416 -0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 27 14.056 -4.385 -1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 27 14.384 -2.383 -3.807 1.00 0.00 H new ATOM 0 HD22 LEU A 27 14.225 -4.136 -4.065 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.092 -3.014 -4.855 1.00 0.00 H new ATOM 365 N ARG A 28 10.892 -3.051 -0.054 1.00 0.00 N ATOM 366 CA ARG A 28 10.839 -1.871 0.792 1.00 0.00 C ATOM 367 C ARG A 28 11.043 -0.607 -0.046 1.00 0.00 C ATOM 368 O ARG A 28 12.091 -0.432 -0.666 1.00 0.00 O ATOM 369 CB ARG A 28 11.908 -1.928 1.885 1.00 0.00 C ATOM 370 CG ARG A 28 11.739 -0.776 2.878 1.00 0.00 C ATOM 371 CD ARG A 28 13.096 -0.289 3.389 1.00 0.00 C ATOM 372 NE ARG A 28 13.498 0.938 2.667 1.00 0.00 N ATOM 373 CZ ARG A 28 12.905 2.130 2.822 1.00 0.00 C ATOM 374 NH1 ARG A 28 11.880 2.262 3.675 1.00 0.00 N ATOM 375 NH2 ARG A 28 13.337 3.189 2.125 1.00 0.00 N ATOM 0 H ARG A 28 11.368 -3.852 0.361 1.00 0.00 H new ATOM 0 HA ARG A 28 9.856 -1.845 1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.844 -2.880 2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.899 -1.881 1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.210 0.048 2.398 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.126 -1.102 3.718 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.041 -0.089 4.459 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.847 -1.066 3.248 1.00 0.00 H new ATOM 0 HE ARG A 28 14.275 0.873 2.010 1.00 0.00 H new ATOM 0 HH11 ARG A 28 11.551 1.456 4.206 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.428 3.169 3.793 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.117 3.088 1.476 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.886 4.096 2.243 1.00 0.00 H new ATOM 389 N GLY A 29 10.025 0.240 -0.038 1.00 0.00 N ATOM 390 CA GLY A 29 10.080 1.483 -0.790 1.00 0.00 C ATOM 391 C GLY A 29 9.168 1.421 -2.017 1.00 0.00 C ATOM 392 O GLY A 29 8.528 2.411 -2.370 1.00 0.00 O ATOM 0 H GLY A 29 9.157 0.091 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.780 2.313 -0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.106 1.677 -1.104 1.00 0.00 H new ATOM 396 N GLU A 30 9.138 0.249 -2.634 1.00 0.00 N ATOM 397 CA GLU A 30 8.315 0.046 -3.815 1.00 0.00 C ATOM 398 C GLU A 30 6.980 0.777 -3.664 1.00 0.00 C ATOM 399 O GLU A 30 6.299 0.630 -2.650 1.00 0.00 O ATOM 400 CB GLU A 30 8.097 -1.445 -4.081 1.00 0.00 C ATOM 401 CG GLU A 30 9.213 -2.015 -4.959 1.00 0.00 C ATOM 402 CD GLU A 30 8.688 -3.142 -5.850 1.00 0.00 C ATOM 403 OE1 GLU A 30 7.797 -2.846 -6.675 1.00 0.00 O ATOM 404 OE2 GLU A 30 9.189 -4.276 -5.686 1.00 0.00 O ATOM 0 H GLU A 30 9.670 -0.570 -2.339 1.00 0.00 H new ATOM 0 HA GLU A 30 8.839 0.462 -4.675 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.062 -1.985 -3.135 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.134 -1.594 -4.569 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.634 -1.223 -5.578 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.020 -2.390 -4.330 1.00 0.00 H new ATOM 411 N LYS A 31 6.646 1.549 -4.687 1.00 0.00 N ATOM 412 CA LYS A 31 5.404 2.304 -4.681 1.00 0.00 C ATOM 413 C LYS A 31 4.235 1.357 -4.963 1.00 0.00 C ATOM 414 O LYS A 31 4.008 0.970 -6.108 1.00 0.00 O ATOM 415 CB LYS A 31 5.488 3.483 -5.652 1.00 0.00 C ATOM 416 CG LYS A 31 6.693 4.371 -5.334 1.00 0.00 C ATOM 417 CD LYS A 31 6.324 5.454 -4.319 1.00 0.00 C ATOM 418 CE LYS A 31 7.576 6.068 -3.691 1.00 0.00 C ATOM 419 NZ LYS A 31 7.307 7.453 -3.245 1.00 0.00 N ATOM 0 H LYS A 31 7.214 1.668 -5.526 1.00 0.00 H new ATOM 0 HA LYS A 31 5.230 2.743 -3.698 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.565 3.112 -6.674 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.573 4.072 -5.595 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.505 3.760 -4.940 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.059 4.835 -6.250 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.740 6.233 -4.809 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.694 5.027 -3.539 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.899 5.463 -2.844 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.392 6.065 -4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.168 7.855 -2.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.021 8.031 -4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.543 7.448 -2.539 1.00 0.00 H new ATOM 433 N ILE A 32 3.525 1.013 -3.899 1.00 0.00 N ATOM 434 CA ILE A 32 2.385 0.119 -4.017 1.00 0.00 C ATOM 435 C ILE A 32 1.105 0.946 -4.146 1.00 0.00 C ATOM 436 O ILE A 32 0.841 1.821 -3.322 1.00 0.00 O ATOM 437 CB ILE A 32 2.361 -0.875 -2.854 1.00 0.00 C ATOM 438 CG1 ILE A 32 3.761 -1.423 -2.571 1.00 0.00 C ATOM 439 CG2 ILE A 32 1.349 -1.994 -3.111 1.00 0.00 C ATOM 440 CD1 ILE A 32 4.162 -2.468 -3.614 1.00 0.00 C ATOM 0 H ILE A 32 3.717 1.337 -2.951 1.00 0.00 H new ATOM 0 HA ILE A 32 2.467 -0.485 -4.921 1.00 0.00 H new ATOM 0 HB ILE A 32 2.036 -0.345 -1.959 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.483 -0.606 -2.574 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.787 -1.868 -1.576 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.351 -2.687 -2.270 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.353 -1.565 -3.225 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.620 -2.528 -4.022 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.161 -2.841 -3.390 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.452 -3.295 -3.592 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.159 -2.013 -4.605 1.00 0.00 H new ATOM 452 N LEU A 33 0.343 0.641 -5.186 1.00 0.00 N ATOM 453 CA LEU A 33 -0.903 1.345 -5.434 1.00 0.00 C ATOM 454 C LEU A 33 -2.039 0.641 -4.689 1.00 0.00 C ATOM 455 O LEU A 33 -2.336 -0.522 -4.959 1.00 0.00 O ATOM 456 CB LEU A 33 -1.149 1.487 -6.937 1.00 0.00 C ATOM 457 CG LEU A 33 -1.561 2.879 -7.421 1.00 0.00 C ATOM 458 CD1 LEU A 33 -2.820 3.361 -6.697 1.00 0.00 C ATOM 459 CD2 LEU A 33 -0.405 3.872 -7.282 1.00 0.00 C ATOM 0 H LEU A 33 0.565 -0.085 -5.867 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.849 2.362 -5.046 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.240 1.196 -7.463 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.925 0.779 -7.226 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.804 2.814 -8.481 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.091 4.353 -7.060 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.639 2.668 -6.890 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.628 3.407 -5.625 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.724 4.853 -7.633 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.107 3.940 -6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.441 3.531 -7.878 1.00 0.00 H new ATOM 471 N ILE A 34 -2.642 1.374 -3.765 1.00 0.00 N ATOM 472 CA ILE A 34 -3.739 0.834 -2.979 1.00 0.00 C ATOM 473 C ILE A 34 -5.065 1.163 -3.668 1.00 0.00 C ATOM 474 O ILE A 34 -5.727 2.138 -3.314 1.00 0.00 O ATOM 475 CB ILE A 34 -3.657 1.330 -1.534 1.00 0.00 C ATOM 476 CG1 ILE A 34 -2.294 1.005 -0.919 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.810 0.774 -0.697 1.00 0.00 C ATOM 478 CD1 ILE A 34 -1.993 -0.492 -1.012 1.00 0.00 C ATOM 0 H ILE A 34 -2.392 2.338 -3.543 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.669 -0.252 -2.923 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.757 2.415 -1.540 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.515 1.569 -1.433 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.278 1.319 0.125 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.728 1.142 0.326 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.759 1.098 -1.124 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.766 -0.315 -0.695 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.019 -0.696 -0.568 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.760 -1.051 -0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.986 -0.797 -2.058 1.00 0.00 H new ATOM 490 N LEU A 35 -5.413 0.331 -4.638 1.00 0.00 N ATOM 491 CA LEU A 35 -6.648 0.521 -5.380 1.00 0.00 C ATOM 492 C LEU A 35 -7.802 0.724 -4.396 1.00 0.00 C ATOM 493 O LEU A 35 -8.361 1.816 -4.306 1.00 0.00 O ATOM 494 CB LEU A 35 -6.869 -0.634 -6.358 1.00 0.00 C ATOM 495 CG LEU A 35 -6.173 -0.507 -7.715 1.00 0.00 C ATOM 496 CD1 LEU A 35 -4.732 -0.021 -7.548 1.00 0.00 C ATOM 497 CD2 LEU A 35 -6.248 -1.820 -8.495 1.00 0.00 C ATOM 0 H LEU A 35 -4.861 -0.477 -4.928 1.00 0.00 H new ATOM 0 HA LEU A 35 -6.590 1.420 -5.994 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -6.531 -1.555 -5.884 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.940 -0.738 -6.530 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.701 0.245 -8.301 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.260 0.061 -8.527 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.731 0.955 -7.062 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.177 -0.732 -6.936 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.746 -1.702 -9.455 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.760 -2.610 -7.925 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.292 -2.085 -8.662 1.00 0.00 H new ATOM 509 N ARG A 36 -8.125 -0.346 -3.684 1.00 0.00 N ATOM 510 CA ARG A 36 -9.202 -0.300 -2.710 1.00 0.00 C ATOM 511 C ARG A 36 -8.775 -0.990 -1.413 1.00 0.00 C ATOM 512 O ARG A 36 -7.702 -1.588 -1.348 1.00 0.00 O ATOM 513 CB ARG A 36 -10.462 -0.979 -3.250 1.00 0.00 C ATOM 514 CG ARG A 36 -11.006 -0.234 -4.471 1.00 0.00 C ATOM 515 CD ARG A 36 -12.083 -1.057 -5.181 1.00 0.00 C ATOM 516 NE ARG A 36 -11.994 -0.854 -6.644 1.00 0.00 N ATOM 517 CZ ARG A 36 -12.972 -1.163 -7.506 1.00 0.00 C ATOM 518 NH1 ARG A 36 -14.119 -1.691 -7.058 1.00 0.00 N ATOM 519 NH2 ARG A 36 -12.803 -0.944 -8.817 1.00 0.00 N ATOM 0 H ARG A 36 -7.659 -1.250 -3.762 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.425 0.748 -2.511 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.236 -2.011 -3.520 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.224 -1.013 -2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.421 0.725 -4.161 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -10.192 -0.020 -5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.960 -2.114 -4.944 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.070 -0.764 -4.824 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.134 -0.454 -7.020 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.248 -1.858 -6.060 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.863 -1.926 -7.715 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.930 -0.542 -9.159 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.547 -1.179 -9.473 1.00 0.00 H new ATOM 533 N GLN A 37 -9.638 -0.884 -0.412 1.00 0.00 N ATOM 534 CA GLN A 37 -9.363 -1.490 0.879 1.00 0.00 C ATOM 535 C GLN A 37 -10.576 -2.292 1.357 1.00 0.00 C ATOM 536 O GLN A 37 -11.230 -1.915 2.328 1.00 0.00 O ATOM 537 CB GLN A 37 -8.966 -0.431 1.909 1.00 0.00 C ATOM 538 CG GLN A 37 -7.566 0.115 1.622 1.00 0.00 C ATOM 539 CD GLN A 37 -7.618 1.604 1.275 1.00 0.00 C ATOM 540 OE1 GLN A 37 -8.283 2.028 0.345 1.00 0.00 O ATOM 541 NE2 GLN A 37 -6.880 2.372 2.073 1.00 0.00 N ATOM 0 H GLN A 37 -10.527 -0.388 -0.470 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.521 -2.173 0.766 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.689 0.385 1.894 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.994 -0.863 2.909 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.927 -0.037 2.492 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.118 -0.439 0.797 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.346 1.952 2.834 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.848 3.380 1.923 1.00 0.00 H new ATOM 550 N THR A 38 -10.839 -3.383 0.653 1.00 0.00 N ATOM 551 CA THR A 38 -11.961 -4.241 0.994 1.00 0.00 C ATOM 552 C THR A 38 -12.108 -4.348 2.513 1.00 0.00 C ATOM 553 O THR A 38 -13.216 -4.259 3.040 1.00 0.00 O ATOM 554 CB THR A 38 -11.749 -5.591 0.307 1.00 0.00 C ATOM 555 OG1 THR A 38 -10.521 -6.069 0.851 1.00 0.00 O ATOM 556 CG2 THR A 38 -11.462 -5.449 -1.189 1.00 0.00 C ATOM 0 H THR A 38 -10.294 -3.693 -0.152 1.00 0.00 H new ATOM 0 HA THR A 38 -12.902 -3.823 0.637 1.00 0.00 H new ATOM 0 HB THR A 38 -12.633 -6.213 0.450 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.463 -7.039 0.724 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.320 -6.437 -1.628 1.00 0.00 H new ATOM 0 HG22 THR A 38 -12.302 -4.954 -1.675 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.559 -4.855 -1.332 1.00 0.00 H new ATOM 564 N THR A 39 -10.976 -4.538 3.173 1.00 0.00 N ATOM 565 CA THR A 39 -10.965 -4.659 4.621 1.00 0.00 C ATOM 566 C THR A 39 -9.883 -3.760 5.223 1.00 0.00 C ATOM 567 O THR A 39 -9.199 -3.037 4.501 1.00 0.00 O ATOM 568 CB THR A 39 -10.791 -6.138 4.971 1.00 0.00 C ATOM 569 OG1 THR A 39 -9.657 -6.544 4.209 1.00 0.00 O ATOM 570 CG2 THR A 39 -11.931 -7.005 4.434 1.00 0.00 C ATOM 0 H THR A 39 -10.059 -4.611 2.732 1.00 0.00 H new ATOM 0 HA THR A 39 -11.905 -4.317 5.054 1.00 0.00 H new ATOM 0 HB THR A 39 -10.729 -6.250 6.053 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.203 -5.753 3.851 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.758 -8.045 4.710 1.00 0.00 H new ATOM 0 HG22 THR A 39 -12.876 -6.668 4.860 1.00 0.00 H new ATOM 0 HG23 THR A 39 -11.972 -6.920 3.348 1.00 0.00 H new ATOM 578 N ALA A 40 -9.761 -3.836 6.540 1.00 0.00 N ATOM 579 CA ALA A 40 -8.774 -3.038 7.248 1.00 0.00 C ATOM 580 C ALA A 40 -7.534 -3.892 7.518 1.00 0.00 C ATOM 581 O ALA A 40 -6.616 -3.458 8.213 1.00 0.00 O ATOM 582 CB ALA A 40 -9.391 -2.483 8.533 1.00 0.00 C ATOM 0 H ALA A 40 -10.329 -4.438 7.136 1.00 0.00 H new ATOM 0 HA ALA A 40 -8.463 -2.187 6.643 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.650 -1.885 9.063 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.250 -1.860 8.284 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.713 -3.308 9.168 1.00 0.00 H new ATOM 588 N ASP A 41 -7.546 -5.092 6.956 1.00 0.00 N ATOM 589 CA ASP A 41 -6.434 -6.011 7.128 1.00 0.00 C ATOM 590 C ASP A 41 -5.861 -6.374 5.757 1.00 0.00 C ATOM 591 O ASP A 41 -4.645 -6.434 5.584 1.00 0.00 O ATOM 592 CB ASP A 41 -6.888 -7.304 7.808 1.00 0.00 C ATOM 593 CG ASP A 41 -7.348 -7.145 9.259 1.00 0.00 C ATOM 594 OD1 ASP A 41 -7.684 -5.998 9.625 1.00 0.00 O ATOM 595 OD2 ASP A 41 -7.353 -8.173 9.969 1.00 0.00 O ATOM 0 H ASP A 41 -8.309 -5.449 6.381 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.685 -5.521 7.749 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.705 -7.734 7.229 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.066 -8.020 7.780 1.00 0.00 H new ATOM 600 N TRP A 42 -6.765 -6.606 4.816 1.00 0.00 N ATOM 601 CA TRP A 42 -6.365 -6.962 3.465 1.00 0.00 C ATOM 602 C TRP A 42 -6.745 -5.805 2.539 1.00 0.00 C ATOM 603 O TRP A 42 -7.892 -5.362 2.533 1.00 0.00 O ATOM 604 CB TRP A 42 -6.986 -8.295 3.042 1.00 0.00 C ATOM 605 CG TRP A 42 -6.384 -9.513 3.746 1.00 0.00 C ATOM 606 CD1 TRP A 42 -6.779 -10.081 4.894 1.00 0.00 C ATOM 607 CD2 TRP A 42 -5.258 -10.295 3.297 1.00 0.00 C ATOM 608 NE1 TRP A 42 -5.992 -11.168 5.217 1.00 0.00 N ATOM 609 CE2 TRP A 42 -5.037 -11.302 4.215 1.00 0.00 C ATOM 610 CE3 TRP A 42 -4.451 -10.157 2.154 1.00 0.00 C ATOM 611 CZ2 TRP A 42 -4.013 -12.248 4.084 1.00 0.00 C ATOM 612 CZ3 TRP A 42 -3.432 -11.110 2.038 1.00 0.00 C ATOM 613 CH2 TRP A 42 -3.197 -12.130 2.953 1.00 0.00 C ATOM 0 H TRP A 42 -7.773 -6.554 4.963 1.00 0.00 H new ATOM 0 HA TRP A 42 -5.287 -7.113 3.409 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -8.057 -8.265 3.242 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -6.866 -8.414 1.965 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -7.609 -9.732 5.491 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -6.092 -11.763 6.039 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -4.605 -9.377 1.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.861 -13.027 4.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.783 -11.048 1.177 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.389 -12.828 2.792 1.00 0.00 H new ATOM 624 N TRP A 43 -5.759 -5.348 1.780 1.00 0.00 N ATOM 625 CA TRP A 43 -5.976 -4.251 0.853 1.00 0.00 C ATOM 626 C TRP A 43 -5.810 -4.793 -0.568 1.00 0.00 C ATOM 627 O TRP A 43 -5.074 -5.755 -0.787 1.00 0.00 O ATOM 628 CB TRP A 43 -5.039 -3.081 1.160 1.00 0.00 C ATOM 629 CG TRP A 43 -5.355 -2.358 2.471 1.00 0.00 C ATOM 630 CD1 TRP A 43 -6.274 -2.683 3.391 1.00 0.00 C ATOM 631 CD2 TRP A 43 -4.710 -1.169 2.974 1.00 0.00 C ATOM 632 NE1 TRP A 43 -6.269 -1.793 4.446 1.00 0.00 N ATOM 633 CE2 TRP A 43 -5.288 -0.844 4.184 1.00 0.00 C ATOM 634 CE3 TRP A 43 -3.674 -0.394 2.425 1.00 0.00 C ATOM 635 CZ2 TRP A 43 -4.895 0.263 4.948 1.00 0.00 C ATOM 636 CZ3 TRP A 43 -3.293 0.708 3.200 1.00 0.00 C ATOM 637 CH2 TRP A 43 -3.864 1.049 4.420 1.00 0.00 C ATOM 0 H TRP A 43 -4.808 -5.718 1.789 1.00 0.00 H new ATOM 0 HA TRP A 43 -6.985 -3.851 0.957 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.014 -3.450 1.198 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.089 -2.364 0.340 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -6.935 -3.534 3.316 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -6.874 -1.826 5.267 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.208 -0.630 1.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.362 0.497 5.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.500 1.337 2.823 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.514 1.917 4.959 1.00 0.00 H new ATOM 648 N TRP A 44 -6.505 -4.153 -1.497 1.00 0.00 N ATOM 649 CA TRP A 44 -6.443 -4.559 -2.890 1.00 0.00 C ATOM 650 C TRP A 44 -5.480 -3.617 -3.616 1.00 0.00 C ATOM 651 O TRP A 44 -5.824 -2.470 -3.897 1.00 0.00 O ATOM 652 CB TRP A 44 -7.839 -4.585 -3.516 1.00 0.00 C ATOM 653 CG TRP A 44 -7.856 -5.028 -4.981 1.00 0.00 C ATOM 654 CD1 TRP A 44 -7.910 -4.256 -6.075 1.00 0.00 C ATOM 655 CD2 TRP A 44 -7.817 -6.385 -5.469 1.00 0.00 C ATOM 656 NE1 TRP A 44 -7.908 -5.014 -7.229 1.00 0.00 N ATOM 657 CE2 TRP A 44 -7.850 -6.350 -6.848 1.00 0.00 C ATOM 658 CE3 TRP A 44 -7.757 -7.603 -4.769 1.00 0.00 C ATOM 659 CZ2 TRP A 44 -7.826 -7.500 -7.646 1.00 0.00 C ATOM 660 CZ3 TRP A 44 -7.733 -8.744 -5.580 1.00 0.00 C ATOM 661 CH2 TRP A 44 -7.766 -8.725 -6.970 1.00 0.00 C ATOM 0 H TRP A 44 -7.114 -3.356 -1.312 1.00 0.00 H new ATOM 0 HA TRP A 44 -6.065 -5.578 -2.978 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -8.473 -5.256 -2.937 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -8.277 -3.590 -3.443 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -7.950 -3.177 -6.056 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -7.943 -4.659 -8.185 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -7.731 -7.654 -3.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -7.852 -7.445 -8.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -7.686 -9.706 -5.092 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -7.745 -9.651 -7.526 1.00 0.00 H new ATOM 672 N GLY A 45 -4.294 -4.135 -3.897 1.00 0.00 N ATOM 673 CA GLY A 45 -3.279 -3.354 -4.583 1.00 0.00 C ATOM 674 C GLY A 45 -3.163 -3.775 -6.050 1.00 0.00 C ATOM 675 O GLY A 45 -3.817 -4.724 -6.481 1.00 0.00 O ATOM 0 H GLY A 45 -4.013 -5.087 -3.662 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.528 -2.295 -4.523 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.317 -3.484 -4.086 1.00 0.00 H new ATOM 679 N GLU A 46 -2.327 -3.048 -6.776 1.00 0.00 N ATOM 680 CA GLU A 46 -2.116 -3.334 -8.185 1.00 0.00 C ATOM 681 C GLU A 46 -0.672 -3.019 -8.581 1.00 0.00 C ATOM 682 O GLU A 46 -0.221 -1.883 -8.443 1.00 0.00 O ATOM 683 CB GLU A 46 -3.105 -2.556 -9.056 1.00 0.00 C ATOM 684 CG GLU A 46 -2.803 -2.757 -10.542 1.00 0.00 C ATOM 685 CD GLU A 46 -3.479 -1.677 -11.390 1.00 0.00 C ATOM 686 OE1 GLU A 46 -2.868 -0.595 -11.524 1.00 0.00 O ATOM 687 OE2 GLU A 46 -4.592 -1.959 -11.884 1.00 0.00 O ATOM 0 H GLU A 46 -1.788 -2.261 -6.415 1.00 0.00 H new ATOM 0 HA GLU A 46 -2.294 -4.397 -8.350 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.122 -2.885 -8.840 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.054 -1.495 -8.811 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.726 -2.731 -10.705 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.149 -3.741 -10.857 1.00 0.00 H new ATOM 694 N ARG A 47 0.012 -4.045 -9.065 1.00 0.00 N ATOM 695 CA ARG A 47 1.396 -3.892 -9.482 1.00 0.00 C ATOM 696 C ARG A 47 1.470 -3.614 -10.984 1.00 0.00 C ATOM 697 O ARG A 47 0.442 -3.463 -11.643 1.00 0.00 O ATOM 698 CB ARG A 47 2.209 -5.147 -9.162 1.00 0.00 C ATOM 699 CG ARG A 47 2.697 -5.130 -7.711 1.00 0.00 C ATOM 700 CD ARG A 47 4.225 -5.083 -7.647 1.00 0.00 C ATOM 701 NE ARG A 47 4.662 -3.905 -6.864 1.00 0.00 N ATOM 702 CZ ARG A 47 4.828 -2.680 -7.380 1.00 0.00 C ATOM 703 NH1 ARG A 47 4.595 -2.464 -8.682 1.00 0.00 N ATOM 704 NH2 ARG A 47 5.228 -1.671 -6.595 1.00 0.00 N ATOM 0 H ARG A 47 -0.366 -4.986 -9.178 1.00 0.00 H new ATOM 0 HA ARG A 47 1.817 -3.050 -8.932 1.00 0.00 H new ATOM 0 HB2 ARG A 47 1.599 -6.034 -9.334 1.00 0.00 H new ATOM 0 HB3 ARG A 47 3.063 -5.213 -9.836 1.00 0.00 H new ATOM 0 HG2 ARG A 47 2.281 -4.265 -7.194 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.335 -6.017 -7.191 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.606 -5.996 -7.190 1.00 0.00 H new ATOM 0 HD3 ARG A 47 4.638 -5.034 -8.654 1.00 0.00 H new ATOM 0 HE ARG A 47 4.848 -4.034 -5.870 1.00 0.00 H new ATOM 0 HH11 ARG A 47 4.291 -3.232 -9.280 1.00 0.00 H new ATOM 0 HH12 ARG A 47 4.721 -1.531 -9.075 1.00 0.00 H new ATOM 0 HH21 ARG A 47 5.406 -1.835 -5.604 1.00 0.00 H new ATOM 0 HH22 ARG A 47 5.354 -0.738 -6.988 1.00 0.00 H new ATOM 718 N ALA A 48 2.696 -3.554 -11.483 1.00 0.00 N ATOM 719 CA ALA A 48 2.918 -3.297 -12.896 1.00 0.00 C ATOM 720 C ALA A 48 2.206 -4.370 -13.723 1.00 0.00 C ATOM 721 O ALA A 48 2.687 -5.497 -13.829 1.00 0.00 O ATOM 722 CB ALA A 48 4.421 -3.246 -13.176 1.00 0.00 C ATOM 0 H ALA A 48 3.546 -3.679 -10.934 1.00 0.00 H new ATOM 0 HA ALA A 48 2.501 -2.331 -13.181 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.587 -3.053 -14.236 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.874 -2.449 -12.587 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.874 -4.200 -12.905 1.00 0.00 H new ATOM 728 N GLY A 49 1.072 -3.981 -14.288 1.00 0.00 N ATOM 729 CA GLY A 49 0.290 -4.896 -15.102 1.00 0.00 C ATOM 730 C GLY A 49 -0.201 -6.085 -14.273 1.00 0.00 C ATOM 731 O GLY A 49 -0.744 -7.044 -14.819 1.00 0.00 O ATOM 0 H GLY A 49 0.676 -3.045 -14.198 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -0.563 -4.369 -15.530 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.894 -5.254 -15.936 1.00 0.00 H new ATOM 735 N CYS A 50 0.006 -5.981 -12.969 1.00 0.00 N ATOM 736 CA CYS A 50 -0.409 -7.036 -12.059 1.00 0.00 C ATOM 737 C CYS A 50 -1.507 -6.481 -11.149 1.00 0.00 C ATOM 738 O CYS A 50 -1.583 -5.273 -10.928 1.00 0.00 O ATOM 739 CB CYS A 50 0.771 -7.589 -11.258 1.00 0.00 C ATOM 740 SG CYS A 50 1.383 -9.132 -12.029 1.00 0.00 S ATOM 0 H CYS A 50 0.455 -5.183 -12.520 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.802 -7.878 -12.629 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.572 -6.851 -11.218 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.464 -7.783 -10.230 1.00 0.00 H new ATOM 0 HG CYS A 50 2.386 -9.592 -11.342 1.00 0.00 H new ATOM 746 N CYS A 51 -2.330 -7.389 -10.646 1.00 0.00 N ATOM 747 CA CYS A 51 -3.420 -7.005 -9.765 1.00 0.00 C ATOM 748 C CYS A 51 -3.658 -8.144 -8.772 1.00 0.00 C ATOM 749 O CYS A 51 -4.108 -9.223 -9.155 1.00 0.00 O ATOM 750 CB CYS A 51 -4.687 -6.659 -10.550 1.00 0.00 C ATOM 751 SG CYS A 51 -4.248 -5.750 -12.077 1.00 0.00 S ATOM 0 H CYS A 51 -2.264 -8.390 -10.832 1.00 0.00 H new ATOM 0 HA CYS A 51 -3.150 -6.100 -9.221 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.229 -7.571 -10.802 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.352 -6.053 -9.935 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.040 -5.281 -11.971 1.00 0.00 H new ATOM 757 N GLY A 52 -3.346 -7.865 -7.515 1.00 0.00 N ATOM 758 CA GLY A 52 -3.520 -8.852 -6.463 1.00 0.00 C ATOM 759 C GLY A 52 -3.851 -8.180 -5.129 1.00 0.00 C ATOM 760 O GLY A 52 -3.992 -6.960 -5.063 1.00 0.00 O ATOM 0 H GLY A 52 -2.973 -6.969 -7.201 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.319 -9.541 -6.735 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.610 -9.443 -6.360 1.00 0.00 H new ATOM 764 N TYR A 53 -3.963 -9.006 -4.099 1.00 0.00 N ATOM 765 CA TYR A 53 -4.274 -8.506 -2.770 1.00 0.00 C ATOM 766 C TYR A 53 -2.997 -8.266 -1.962 1.00 0.00 C ATOM 767 O TYR A 53 -2.030 -9.017 -2.084 1.00 0.00 O ATOM 768 CB TYR A 53 -5.095 -9.602 -2.089 1.00 0.00 C ATOM 769 CG TYR A 53 -6.597 -9.312 -2.034 1.00 0.00 C ATOM 770 CD1 TYR A 53 -7.073 -8.287 -1.243 1.00 0.00 C ATOM 771 CD2 TYR A 53 -7.474 -10.076 -2.777 1.00 0.00 C ATOM 772 CE1 TYR A 53 -8.486 -8.013 -1.192 1.00 0.00 C ATOM 773 CE2 TYR A 53 -8.887 -9.802 -2.725 1.00 0.00 C ATOM 774 CZ TYR A 53 -9.323 -8.784 -1.935 1.00 0.00 C ATOM 775 OH TYR A 53 -10.658 -8.526 -1.887 1.00 0.00 O ATOM 0 H TYR A 53 -3.844 -10.017 -4.158 1.00 0.00 H new ATOM 0 HA TYR A 53 -4.810 -7.559 -2.832 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -4.936 -10.542 -2.617 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -4.725 -9.741 -1.073 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -6.386 -7.690 -0.662 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -7.101 -10.878 -3.397 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -8.872 -7.213 -0.577 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -9.585 -10.392 -3.301 1.00 0.00 H new ATOM 0 HH TYR A 53 -11.134 -9.155 -2.469 1.00 0.00 H new ATOM 785 N ILE A 54 -3.034 -7.216 -1.154 1.00 0.00 N ATOM 786 CA ILE A 54 -1.892 -6.868 -0.327 1.00 0.00 C ATOM 787 C ILE A 54 -2.352 -6.692 1.122 1.00 0.00 C ATOM 788 O ILE A 54 -3.492 -6.302 1.372 1.00 0.00 O ATOM 789 CB ILE A 54 -1.171 -5.644 -0.896 1.00 0.00 C ATOM 790 CG1 ILE A 54 -2.173 -4.599 -1.391 1.00 0.00 C ATOM 791 CG2 ILE A 54 -0.180 -6.051 -1.988 1.00 0.00 C ATOM 792 CD1 ILE A 54 -1.509 -3.228 -1.533 1.00 0.00 C ATOM 0 H ILE A 54 -3.837 -6.595 -1.055 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.158 -7.673 -0.334 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.595 -5.183 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.583 -4.910 -2.352 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.009 -4.532 -0.694 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.319 -5.163 -2.376 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.562 -6.731 -1.570 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.714 -6.549 -2.797 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.243 -2.503 -1.886 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.121 -2.910 -0.565 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.689 -3.293 -2.249 1.00 0.00 H new ATOM 804 N PRO A 55 -1.418 -6.996 2.063 1.00 0.00 N ATOM 805 CA PRO A 55 -1.717 -6.875 3.480 1.00 0.00 C ATOM 806 C PRO A 55 -1.728 -5.408 3.915 1.00 0.00 C ATOM 807 O PRO A 55 -1.270 -4.535 3.179 1.00 0.00 O ATOM 808 CB PRO A 55 -0.643 -7.693 4.179 1.00 0.00 C ATOM 809 CG PRO A 55 0.480 -7.857 3.168 1.00 0.00 C ATOM 810 CD PRO A 55 -0.059 -7.460 1.803 1.00 0.00 C ATOM 0 HA PRO A 55 -2.710 -7.245 3.734 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -0.289 -7.187 5.077 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.032 -8.662 4.492 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.331 -7.232 3.439 1.00 0.00 H new ATOM 0 HG3 PRO A 55 0.833 -8.888 3.154 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.548 -6.676 1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.054 -8.305 1.114 1.00 0.00 H new ATOM 818 N ALA A 56 -2.257 -5.182 5.108 1.00 0.00 N ATOM 819 CA ALA A 56 -2.334 -3.836 5.650 1.00 0.00 C ATOM 820 C ALA A 56 -1.351 -3.702 6.814 1.00 0.00 C ATOM 821 O ALA A 56 -1.739 -3.817 7.976 1.00 0.00 O ATOM 822 CB ALA A 56 -3.775 -3.535 6.066 1.00 0.00 C ATOM 0 H ALA A 56 -2.637 -5.908 5.715 1.00 0.00 H new ATOM 0 HA ALA A 56 -2.052 -3.102 4.895 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.833 -2.525 6.473 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.429 -3.614 5.197 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.092 -4.250 6.825 1.00 0.00 H new ATOM 828 N ASN A 57 -0.096 -3.461 6.463 1.00 0.00 N ATOM 829 CA ASN A 57 0.946 -3.311 7.464 1.00 0.00 C ATOM 830 C ASN A 57 2.299 -3.156 6.766 1.00 0.00 C ATOM 831 O ASN A 57 3.122 -2.339 7.175 1.00 0.00 O ATOM 832 CB ASN A 57 1.019 -4.540 8.372 1.00 0.00 C ATOM 833 CG ASN A 57 1.497 -4.159 9.774 1.00 0.00 C ATOM 834 OD1 ASN A 57 1.215 -3.086 10.283 1.00 0.00 O ATOM 835 ND2 ASN A 57 2.233 -5.094 10.368 1.00 0.00 N ATOM 0 H ASN A 57 0.222 -3.366 5.499 1.00 0.00 H new ATOM 0 HA ASN A 57 0.712 -2.433 8.066 1.00 0.00 H new ATOM 0 HB2 ASN A 57 0.037 -5.009 8.434 1.00 0.00 H new ATOM 0 HB3 ASN A 57 1.698 -5.276 7.940 1.00 0.00 H new ATOM 0 HD21 ASN A 57 2.599 -4.935 11.307 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.431 -5.970 9.885 1.00 0.00 H new ATOM 842 N HIS A 58 2.487 -3.955 5.726 1.00 0.00 N ATOM 843 CA HIS A 58 3.726 -3.918 4.969 1.00 0.00 C ATOM 844 C HIS A 58 3.865 -2.559 4.279 1.00 0.00 C ATOM 845 O HIS A 58 4.971 -2.141 3.941 1.00 0.00 O ATOM 846 CB HIS A 58 3.799 -5.090 3.988 1.00 0.00 C ATOM 847 CG HIS A 58 4.471 -6.320 4.551 1.00 0.00 C ATOM 848 ND1 HIS A 58 5.747 -6.299 5.087 1.00 0.00 N ATOM 849 CD2 HIS A 58 4.031 -7.607 4.656 1.00 0.00 C ATOM 850 CE1 HIS A 58 6.051 -7.523 5.492 1.00 0.00 C ATOM 851 NE2 HIS A 58 4.986 -8.332 5.224 1.00 0.00 N ATOM 0 H HIS A 58 1.802 -4.632 5.390 1.00 0.00 H new ATOM 0 HA HIS A 58 4.573 -4.032 5.646 1.00 0.00 H new ATOM 0 HB2 HIS A 58 2.788 -5.352 3.674 1.00 0.00 H new ATOM 0 HB3 HIS A 58 4.337 -4.771 3.095 1.00 0.00 H new ATOM 0 HD2 HIS A 58 3.068 -7.974 4.332 1.00 0.00 H new ATOM 0 HE1 HIS A 58 6.979 -7.827 5.953 1.00 0.00 H new ATOM 0 HE2 HIS A 58 4.933 -9.330 5.427 1.00 0.00 H new ATOM 859 N VAL A 59 2.726 -1.908 4.091 1.00 0.00 N ATOM 860 CA VAL A 59 2.707 -0.605 3.448 1.00 0.00 C ATOM 861 C VAL A 59 2.280 0.455 4.465 1.00 0.00 C ATOM 862 O VAL A 59 1.486 0.175 5.362 1.00 0.00 O ATOM 863 CB VAL A 59 1.806 -0.645 2.212 1.00 0.00 C ATOM 864 CG1 VAL A 59 2.445 -1.471 1.094 1.00 0.00 C ATOM 865 CG2 VAL A 59 0.416 -1.180 2.564 1.00 0.00 C ATOM 0 H VAL A 59 1.810 -2.258 4.373 1.00 0.00 H new ATOM 0 HA VAL A 59 3.704 -0.337 3.099 1.00 0.00 H new ATOM 0 HB VAL A 59 1.690 0.376 1.849 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.784 -1.483 0.227 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.401 -1.028 0.815 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.606 -2.491 1.442 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.205 -1.198 1.668 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.505 -2.190 2.964 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.044 -0.533 3.311 1.00 0.00 H new ATOM 875 N GLY A 60 2.826 1.649 4.292 1.00 0.00 N ATOM 876 CA GLY A 60 2.512 2.752 5.184 1.00 0.00 C ATOM 877 C GLY A 60 3.705 3.700 5.326 1.00 0.00 C ATOM 878 O GLY A 60 4.848 3.301 5.111 1.00 0.00 O ATOM 0 H GLY A 60 3.484 1.877 3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.651 3.300 4.801 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.233 2.364 6.164 1.00 0.00 H new ATOM 882 N LYS A 61 3.397 4.937 5.688 1.00 0.00 N ATOM 883 CA LYS A 61 4.430 5.944 5.861 1.00 0.00 C ATOM 884 C LYS A 61 5.616 5.330 6.608 1.00 0.00 C ATOM 885 O LYS A 61 5.432 4.492 7.489 1.00 0.00 O ATOM 886 CB LYS A 61 3.855 7.189 6.539 1.00 0.00 C ATOM 887 CG LYS A 61 4.173 7.195 8.036 1.00 0.00 C ATOM 888 CD LYS A 61 3.637 5.932 8.715 1.00 0.00 C ATOM 889 CE LYS A 61 2.390 6.243 9.544 1.00 0.00 C ATOM 890 NZ LYS A 61 2.232 5.254 10.634 1.00 0.00 N ATOM 0 H LYS A 61 2.448 5.264 5.866 1.00 0.00 H new ATOM 0 HA LYS A 61 4.802 6.278 4.892 1.00 0.00 H new ATOM 0 HB2 LYS A 61 4.267 8.084 6.073 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.775 7.221 6.393 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.251 7.261 8.182 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.733 8.077 8.501 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.399 5.182 7.960 1.00 0.00 H new ATOM 0 HD3 LYS A 61 4.408 5.505 9.357 1.00 0.00 H new ATOM 0 HE2 LYS A 61 2.466 7.246 9.963 1.00 0.00 H new ATOM 0 HE3 LYS A 61 1.508 6.231 8.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 1.381 5.480 11.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 2.138 4.301 10.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 3.066 5.285 11.254 1.00 0.00 H new ATOM 904 N HIS A 62 6.806 5.770 6.227 1.00 0.00 N ATOM 905 CA HIS A 62 8.021 5.274 6.849 1.00 0.00 C ATOM 906 C HIS A 62 8.265 6.017 8.164 1.00 0.00 C ATOM 907 O HIS A 62 7.996 7.213 8.265 1.00 0.00 O ATOM 908 CB HIS A 62 9.205 5.372 5.885 1.00 0.00 C ATOM 909 CG HIS A 62 9.472 6.770 5.381 1.00 0.00 C ATOM 910 ND1 HIS A 62 10.354 7.636 6.003 1.00 0.00 N ATOM 911 CD2 HIS A 62 8.965 7.443 4.308 1.00 0.00 C ATOM 912 CE1 HIS A 62 10.369 8.776 5.328 1.00 0.00 C ATOM 913 NE2 HIS A 62 9.507 8.654 4.278 1.00 0.00 N ATOM 0 H HIS A 62 6.954 6.465 5.495 1.00 0.00 H new ATOM 0 HA HIS A 62 7.906 4.216 7.085 1.00 0.00 H new ATOM 0 HB2 HIS A 62 10.099 5.000 6.385 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.021 4.718 5.032 1.00 0.00 H new ATOM 0 HD2 HIS A 62 8.245 7.056 3.603 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.960 9.648 5.567 1.00 0.00 H new ATOM 0 HE2 HIS A 62 9.311 9.375 3.584 1.00 0.00 H new ATOM 921 N SER A 63 8.772 5.277 9.140 1.00 0.00 N ATOM 922 CA SER A 63 9.055 5.851 10.444 1.00 0.00 C ATOM 923 C SER A 63 10.501 5.552 10.845 1.00 0.00 C ATOM 924 O SER A 63 11.056 4.524 10.460 1.00 0.00 O ATOM 925 CB SER A 63 8.090 5.315 11.503 1.00 0.00 C ATOM 926 OG SER A 63 6.878 6.064 11.549 1.00 0.00 O ATOM 0 H SER A 63 8.994 4.285 9.053 1.00 0.00 H new ATOM 0 HA SER A 63 8.918 6.930 10.379 1.00 0.00 H new ATOM 0 HB2 SER A 63 7.863 4.270 11.291 1.00 0.00 H new ATOM 0 HB3 SER A 63 8.572 5.344 12.480 1.00 0.00 H new ATOM 0 HG SER A 63 6.288 5.690 12.236 1.00 0.00 H new ATOM 932 N GLY A 64 11.071 6.469 11.613 1.00 0.00 N ATOM 933 CA GLY A 64 12.442 6.317 12.070 1.00 0.00 C ATOM 934 C GLY A 64 12.767 7.326 13.173 1.00 0.00 C ATOM 935 O GLY A 64 11.916 8.126 13.559 1.00 0.00 O ATOM 0 H GLY A 64 10.608 7.321 11.931 1.00 0.00 H new ATOM 0 HA2 GLY A 64 12.595 5.304 12.442 1.00 0.00 H new ATOM 0 HA3 GLY A 64 13.126 6.455 11.233 1.00 0.00 H new ATOM 939 N PRO A 65 14.034 7.254 13.662 1.00 0.00 N ATOM 940 CA PRO A 65 14.483 8.151 14.713 1.00 0.00 C ATOM 941 C PRO A 65 14.739 9.556 14.163 1.00 0.00 C ATOM 942 O PRO A 65 15.097 9.714 12.997 1.00 0.00 O ATOM 943 CB PRO A 65 15.734 7.499 15.280 1.00 0.00 C ATOM 944 CG PRO A 65 16.201 6.508 14.226 1.00 0.00 C ATOM 945 CD PRO A 65 15.069 6.319 13.229 1.00 0.00 C ATOM 0 HA PRO A 65 13.735 8.292 15.493 1.00 0.00 H new ATOM 0 HB2 PRO A 65 16.504 8.243 15.485 1.00 0.00 H new ATOM 0 HB3 PRO A 65 15.519 6.995 16.222 1.00 0.00 H new ATOM 0 HG2 PRO A 65 17.094 6.878 13.723 1.00 0.00 H new ATOM 0 HG3 PRO A 65 16.466 5.557 14.687 1.00 0.00 H new ATOM 0 HD2 PRO A 65 15.397 6.534 12.212 1.00 0.00 H new ATOM 0 HD3 PRO A 65 14.703 5.292 13.235 1.00 0.00 H new ATOM 953 N SER A 66 14.544 10.540 15.028 1.00 0.00 N ATOM 954 CA SER A 66 14.748 11.926 14.643 1.00 0.00 C ATOM 955 C SER A 66 13.666 12.359 13.652 1.00 0.00 C ATOM 956 O SER A 66 13.742 12.042 12.466 1.00 0.00 O ATOM 957 CB SER A 66 16.137 12.129 14.034 1.00 0.00 C ATOM 958 OG SER A 66 16.822 13.232 14.622 1.00 0.00 O ATOM 0 H SER A 66 14.247 10.405 15.994 1.00 0.00 H new ATOM 0 HA SER A 66 14.679 12.543 15.539 1.00 0.00 H new ATOM 0 HB2 SER A 66 16.727 11.223 14.168 1.00 0.00 H new ATOM 0 HB3 SER A 66 16.042 12.292 12.960 1.00 0.00 H new ATOM 0 HG SER A 66 17.705 13.327 14.208 1.00 0.00 H new ATOM 964 N SER A 67 12.683 13.078 14.176 1.00 0.00 N ATOM 965 CA SER A 67 11.586 13.558 13.352 1.00 0.00 C ATOM 966 C SER A 67 10.800 12.374 12.786 1.00 0.00 C ATOM 967 O SER A 67 11.355 11.540 12.072 1.00 0.00 O ATOM 968 CB SER A 67 12.099 14.446 12.217 1.00 0.00 C ATOM 969 OG SER A 67 12.248 15.803 12.626 1.00 0.00 O ATOM 0 H SER A 67 12.624 13.339 15.160 1.00 0.00 H new ATOM 0 HA SER A 67 10.925 14.159 13.977 1.00 0.00 H new ATOM 0 HB2 SER A 67 13.058 14.066 11.865 1.00 0.00 H new ATOM 0 HB3 SER A 67 11.408 14.395 11.376 1.00 0.00 H new ATOM 0 HG SER A 67 12.579 16.337 11.874 1.00 0.00 H new ATOM 975 N GLY A 68 9.520 12.338 13.125 1.00 0.00 N ATOM 976 CA GLY A 68 8.651 11.270 12.660 1.00 0.00 C ATOM 977 C GLY A 68 7.479 11.059 13.620 1.00 0.00 C ATOM 978 O GLY A 68 6.756 10.069 13.514 1.00 0.00 O ATOM 0 H GLY A 68 9.063 13.032 13.717 1.00 0.00 H new ATOM 0 HA2 GLY A 68 8.273 11.511 11.666 1.00 0.00 H new ATOM 0 HA3 GLY A 68 9.222 10.346 12.569 1.00 0.00 H new TER 982 GLY A 68