USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 310 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.0705 (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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 38:sc= 0.0986 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0124 X(o=-0.012,f=-0.51) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0436 X(o=-0.044,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0133) USER MOD Single : A 41 SER OG : rot 41:sc= 0.349 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.723 -16.656 23.822 1.00 0.00 N ATOM 2 CA GLY A 1 -16.204 -16.594 22.454 1.00 0.00 C ATOM 3 C GLY A 1 -15.144 -16.105 21.488 1.00 0.00 C ATOM 4 O GLY A 1 -13.957 -16.093 21.813 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.886 -17.609 24.204 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.705 -16.444 23.842 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.233 -15.959 24.401 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.543 -17.583 22.146 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.068 -15.932 22.406 1.00 0.00 H new ATOM 8 N SER A 2 -15.572 -15.702 20.296 1.00 0.00 N ATOM 9 CA SER A 2 -14.650 -15.215 19.277 1.00 0.00 C ATOM 10 C SER A 2 -14.167 -13.807 19.609 1.00 0.00 C ATOM 11 O SER A 2 -14.761 -12.817 19.182 1.00 0.00 O ATOM 12 CB SER A 2 -15.323 -15.224 17.903 1.00 0.00 C ATOM 13 OG SER A 2 -15.302 -16.521 17.333 1.00 0.00 O ATOM 0 H SER A 2 -16.552 -15.703 20.012 1.00 0.00 H new ATOM 0 HA SER A 2 -13.787 -15.881 19.256 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.353 -14.881 17.997 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.814 -14.524 17.241 1.00 0.00 H new ATOM 0 HG SER A 2 -15.740 -16.500 16.456 1.00 0.00 H new ATOM 19 N SER A 3 -13.084 -13.725 20.376 1.00 0.00 N ATOM 20 CA SER A 3 -12.521 -12.439 20.770 1.00 0.00 C ATOM 21 C SER A 3 -11.391 -12.029 19.831 1.00 0.00 C ATOM 22 O SER A 3 -10.354 -11.533 20.269 1.00 0.00 O ATOM 23 CB SER A 3 -12.006 -12.503 22.209 1.00 0.00 C ATOM 24 OG SER A 3 -13.015 -12.964 23.092 1.00 0.00 O ATOM 0 H SER A 3 -12.579 -14.534 20.737 1.00 0.00 H new ATOM 0 HA SER A 3 -13.311 -11.691 20.707 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.143 -13.166 22.260 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.668 -11.515 22.522 1.00 0.00 H new ATOM 0 HG SER A 3 -12.660 -12.998 24.005 1.00 0.00 H new ATOM 30 N GLY A 4 -11.600 -12.241 18.535 1.00 0.00 N ATOM 31 CA GLY A 4 -10.590 -11.889 17.554 1.00 0.00 C ATOM 32 C GLY A 4 -11.052 -10.792 16.615 1.00 0.00 C ATOM 33 O GLY A 4 -11.745 -11.057 15.633 1.00 0.00 O ATOM 0 H GLY A 4 -12.450 -12.650 18.147 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.685 -11.566 18.069 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.328 -12.773 16.974 1.00 0.00 H new ATOM 37 N SER A 5 -10.669 -9.556 16.919 1.00 0.00 N ATOM 38 CA SER A 5 -11.052 -8.413 16.098 1.00 0.00 C ATOM 39 C SER A 5 -9.837 -7.819 15.393 1.00 0.00 C ATOM 40 O SER A 5 -9.680 -6.600 15.324 1.00 0.00 O ATOM 41 CB SER A 5 -11.730 -7.345 16.959 1.00 0.00 C ATOM 42 OG SER A 5 -12.941 -7.829 17.514 1.00 0.00 O ATOM 0 H SER A 5 -10.094 -9.320 17.728 1.00 0.00 H new ATOM 0 HA SER A 5 -11.755 -8.760 15.341 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.057 -7.038 17.759 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.931 -6.460 16.355 1.00 0.00 H new ATOM 0 HG SER A 5 -13.353 -7.128 18.061 1.00 0.00 H new ATOM 48 N SER A 6 -8.980 -8.690 14.870 1.00 0.00 N ATOM 49 CA SER A 6 -7.776 -8.252 14.172 1.00 0.00 C ATOM 50 C SER A 6 -8.100 -7.828 12.743 1.00 0.00 C ATOM 51 O SER A 6 -7.680 -6.765 12.289 1.00 0.00 O ATOM 52 CB SER A 6 -6.733 -9.372 14.160 1.00 0.00 C ATOM 53 OG SER A 6 -6.080 -9.473 15.414 1.00 0.00 O ATOM 0 H SER A 6 -9.096 -9.702 14.916 1.00 0.00 H new ATOM 0 HA SER A 6 -7.370 -7.392 14.704 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.215 -10.320 13.920 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.998 -9.181 13.378 1.00 0.00 H new ATOM 0 HG SER A 6 -5.420 -10.196 15.382 1.00 0.00 H new ATOM 59 N GLY A 7 -8.851 -8.669 12.039 1.00 0.00 N ATOM 60 CA GLY A 7 -9.219 -8.365 10.668 1.00 0.00 C ATOM 61 C GLY A 7 -10.416 -9.168 10.198 1.00 0.00 C ATOM 62 O GLY A 7 -10.433 -10.395 10.305 1.00 0.00 O ATOM 0 H GLY A 7 -9.211 -9.555 12.393 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.442 -7.302 10.582 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.371 -8.566 10.014 1.00 0.00 H new ATOM 66 N THR A 8 -11.423 -8.475 9.676 1.00 0.00 N ATOM 67 CA THR A 8 -12.631 -9.130 9.190 1.00 0.00 C ATOM 68 C THR A 8 -13.178 -8.427 7.953 1.00 0.00 C ATOM 69 O THR A 8 -13.362 -7.210 7.948 1.00 0.00 O ATOM 70 CB THR A 8 -13.726 -9.164 10.273 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.963 -7.843 10.772 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.325 -10.080 11.420 1.00 0.00 C ATOM 0 H THR A 8 -11.426 -7.460 9.579 1.00 0.00 H new ATOM 0 HA THR A 8 -12.354 -10.152 8.931 1.00 0.00 H new ATOM 0 HB THR A 8 -14.640 -9.551 9.822 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.898 -7.199 10.036 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.114 -10.088 12.172 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.174 -11.091 11.042 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.400 -9.718 11.868 1.00 0.00 H new ATOM 80 N GLY A 9 -13.438 -9.202 6.904 1.00 0.00 N ATOM 81 CA GLY A 9 -13.962 -8.635 5.675 1.00 0.00 C ATOM 82 C GLY A 9 -12.899 -7.918 4.867 1.00 0.00 C ATOM 83 O GLY A 9 -12.549 -6.776 5.165 1.00 0.00 O ATOM 0 H GLY A 9 -13.295 -10.212 6.884 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.400 -9.429 5.070 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.765 -7.937 5.914 1.00 0.00 H new ATOM 87 N GLU A 10 -12.382 -8.589 3.843 1.00 0.00 N ATOM 88 CA GLU A 10 -11.350 -8.008 2.992 1.00 0.00 C ATOM 89 C GLU A 10 -11.815 -6.679 2.404 1.00 0.00 C ATOM 90 O GLU A 10 -12.975 -6.528 2.020 1.00 0.00 O ATOM 91 CB GLU A 10 -10.982 -8.977 1.866 1.00 0.00 C ATOM 92 CG GLU A 10 -10.227 -10.206 2.343 1.00 0.00 C ATOM 93 CD GLU A 10 -8.833 -9.877 2.842 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.967 -9.545 2.005 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.608 -9.952 4.068 1.00 0.00 O ATOM 0 H GLU A 10 -12.661 -9.535 3.582 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.468 -7.825 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.893 -9.295 1.359 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.375 -8.451 1.129 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.791 -10.687 3.142 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.156 -10.924 1.526 1.00 0.00 H new ATOM 102 N LYS A 11 -10.901 -5.717 2.336 1.00 0.00 N ATOM 103 CA LYS A 11 -11.214 -4.400 1.794 1.00 0.00 C ATOM 104 C LYS A 11 -10.853 -4.321 0.314 1.00 0.00 C ATOM 105 O LYS A 11 -9.841 -4.863 -0.132 1.00 0.00 O ATOM 106 CB LYS A 11 -10.466 -3.315 2.572 1.00 0.00 C ATOM 107 CG LYS A 11 -10.968 -3.129 3.993 1.00 0.00 C ATOM 108 CD LYS A 11 -9.997 -2.310 4.825 1.00 0.00 C ATOM 109 CE LYS A 11 -8.963 -3.193 5.507 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.496 -3.809 6.754 1.00 0.00 N ATOM 0 H LYS A 11 -9.937 -5.825 2.650 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.287 -4.237 1.897 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.406 -3.566 2.600 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.556 -2.369 2.037 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.939 -2.635 3.975 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.115 -4.104 4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.493 -1.584 4.187 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.548 -1.745 5.577 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.646 -3.978 4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.079 -2.601 5.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.762 -4.403 7.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.775 -3.060 7.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.324 -4.395 6.525 1.00 0.00 H new ATOM 124 N PRO A 12 -11.696 -3.629 -0.466 1.00 0.00 N ATOM 125 CA PRO A 12 -11.485 -3.461 -1.906 1.00 0.00 C ATOM 126 C PRO A 12 -10.300 -2.553 -2.216 1.00 0.00 C ATOM 127 O PRO A 12 -9.916 -2.392 -3.375 1.00 0.00 O ATOM 128 CB PRO A 12 -12.790 -2.818 -2.383 1.00 0.00 C ATOM 129 CG PRO A 12 -13.331 -2.122 -1.182 1.00 0.00 C ATOM 130 CD PRO A 12 -12.922 -2.957 -0.001 1.00 0.00 C ATOM 0 HA PRO A 12 -11.255 -4.406 -2.397 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.611 -2.118 -3.199 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.488 -3.568 -2.754 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.930 -1.111 -1.103 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.416 -2.031 -1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.734 -2.343 0.880 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.696 -3.675 0.270 1.00 0.00 H new ATOM 138 N TYR A 13 -9.724 -1.964 -1.175 1.00 0.00 N ATOM 139 CA TYR A 13 -8.583 -1.071 -1.337 1.00 0.00 C ATOM 140 C TYR A 13 -7.397 -1.545 -0.502 1.00 0.00 C ATOM 141 O TYR A 13 -7.549 -1.897 0.667 1.00 0.00 O ATOM 142 CB TYR A 13 -8.964 0.356 -0.937 1.00 0.00 C ATOM 143 CG TYR A 13 -10.338 0.771 -1.412 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.646 0.804 -2.767 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.329 1.129 -0.506 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.900 1.183 -3.205 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.586 1.509 -0.936 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.866 1.535 -2.286 1.00 0.00 C ATOM 149 OH TYR A 13 -14.117 1.912 -2.719 1.00 0.00 O ATOM 0 H TYR A 13 -10.028 -2.089 -0.209 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.292 -1.082 -2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.922 0.444 0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.225 1.047 -1.341 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.892 0.529 -3.490 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.113 1.110 0.552 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.123 1.204 -4.262 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.345 1.784 -0.219 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.680 2.127 -1.946 1.00 0.00 H new ATOM 159 N GLU A 14 -6.216 -1.549 -1.112 1.00 0.00 N ATOM 160 CA GLU A 14 -5.004 -1.980 -0.425 1.00 0.00 C ATOM 161 C GLU A 14 -3.763 -1.397 -1.095 1.00 0.00 C ATOM 162 O GLU A 14 -3.360 -1.837 -2.172 1.00 0.00 O ATOM 163 CB GLU A 14 -4.917 -3.508 -0.407 1.00 0.00 C ATOM 164 CG GLU A 14 -4.165 -4.060 0.792 1.00 0.00 C ATOM 165 CD GLU A 14 -3.730 -5.500 0.595 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.471 -6.258 -0.065 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.649 -5.868 1.101 1.00 0.00 O ATOM 0 H GLU A 14 -6.073 -1.259 -2.079 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.048 -1.614 0.601 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.926 -3.921 -0.414 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.427 -3.847 -1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.287 -3.442 0.982 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.799 -3.994 1.676 1.00 0.00 H new ATOM 174 N CYS A 15 -3.161 -0.404 -0.450 1.00 0.00 N ATOM 175 CA CYS A 15 -1.967 0.241 -0.981 1.00 0.00 C ATOM 176 C CYS A 15 -0.868 -0.783 -1.249 1.00 0.00 C ATOM 177 O CYS A 15 -0.538 -1.595 -0.384 1.00 0.00 O ATOM 178 CB CYS A 15 -1.460 1.306 -0.006 1.00 0.00 C ATOM 179 SG CYS A 15 -0.613 2.706 -0.808 1.00 0.00 S ATOM 0 H CYS A 15 -3.481 -0.028 0.443 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.232 0.718 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.303 1.687 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.776 0.839 0.702 1.00 0.00 H new ATOM 184 N SER A 16 -0.305 -0.739 -2.452 1.00 0.00 N ATOM 185 CA SER A 16 0.754 -1.665 -2.836 1.00 0.00 C ATOM 186 C SER A 16 2.127 -1.033 -2.636 1.00 0.00 C ATOM 187 O SER A 16 3.078 -1.701 -2.229 1.00 0.00 O ATOM 188 CB SER A 16 0.583 -2.092 -4.295 1.00 0.00 C ATOM 189 OG SER A 16 1.594 -3.007 -4.680 1.00 0.00 O ATOM 0 H SER A 16 -0.565 -0.071 -3.178 1.00 0.00 H new ATOM 0 HA SER A 16 0.683 -2.545 -2.197 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.397 -2.550 -4.431 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.617 -1.214 -4.941 1.00 0.00 H new ATOM 0 HG SER A 16 1.462 -3.266 -5.616 1.00 0.00 H new ATOM 195 N VAL A 17 2.224 0.261 -2.925 1.00 0.00 N ATOM 196 CA VAL A 17 3.480 0.986 -2.777 1.00 0.00 C ATOM 197 C VAL A 17 4.093 0.748 -1.402 1.00 0.00 C ATOM 198 O VAL A 17 5.306 0.577 -1.271 1.00 0.00 O ATOM 199 CB VAL A 17 3.283 2.500 -2.983 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.167 2.826 -4.464 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.057 2.985 -2.224 1.00 0.00 C ATOM 0 H VAL A 17 1.447 0.829 -3.263 1.00 0.00 H new ATOM 0 HA VAL A 17 4.155 0.607 -3.544 1.00 0.00 H new ATOM 0 HB VAL A 17 4.156 3.020 -2.588 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.028 3.900 -4.590 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.077 2.515 -4.977 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.313 2.298 -4.887 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.933 4.057 -2.380 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.173 2.460 -2.587 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.186 2.786 -1.160 1.00 0.00 H new ATOM 211 N CYS A 18 3.247 0.736 -0.377 1.00 0.00 N ATOM 212 CA CYS A 18 3.705 0.518 0.990 1.00 0.00 C ATOM 213 C CYS A 18 3.129 -0.777 1.556 1.00 0.00 C ATOM 214 O CYS A 18 3.803 -1.500 2.289 1.00 0.00 O ATOM 215 CB CYS A 18 3.304 1.698 1.878 1.00 0.00 C ATOM 216 SG CYS A 18 1.508 1.991 1.961 1.00 0.00 S ATOM 0 H CYS A 18 2.241 0.875 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 18 4.792 0.436 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.680 1.524 2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.792 2.600 1.507 1.00 0.00 H new ATOM 221 N GLY A 19 1.877 -1.063 1.211 1.00 0.00 N ATOM 222 CA GLY A 19 1.232 -2.270 1.693 1.00 0.00 C ATOM 223 C GLY A 19 0.131 -1.979 2.693 1.00 0.00 C ATOM 224 O GLY A 19 -0.305 -2.868 3.425 1.00 0.00 O ATOM 0 H GLY A 19 1.298 -0.480 0.606 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.815 -2.818 0.848 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.977 -2.917 2.156 1.00 0.00 H new ATOM 228 N LYS A 20 -0.320 -0.729 2.728 1.00 0.00 N ATOM 229 CA LYS A 20 -1.377 -0.322 3.646 1.00 0.00 C ATOM 230 C LYS A 20 -2.747 -0.726 3.112 1.00 0.00 C ATOM 231 O LYS A 20 -2.909 -0.975 1.918 1.00 0.00 O ATOM 232 CB LYS A 20 -1.331 1.191 3.870 1.00 0.00 C ATOM 233 CG LYS A 20 -1.820 1.618 5.242 1.00 0.00 C ATOM 234 CD LYS A 20 -0.688 1.642 6.256 1.00 0.00 C ATOM 235 CE LYS A 20 -0.461 0.269 6.870 1.00 0.00 C ATOM 236 NZ LYS A 20 0.381 0.343 8.096 1.00 0.00 N ATOM 0 H LYS A 20 0.031 0.020 2.131 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.213 -0.829 4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.307 1.539 3.734 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.938 1.681 3.109 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.272 2.608 5.176 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.598 0.934 5.581 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.228 1.982 5.772 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.918 2.360 7.043 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.422 -0.182 7.116 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.019 -0.381 6.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.513 -0.613 8.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.308 0.750 7.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.089 0.943 8.804 1.00 0.00 H new ATOM 250 N ALA A 21 -3.730 -0.789 4.004 1.00 0.00 N ATOM 251 CA ALA A 21 -5.087 -1.159 3.622 1.00 0.00 C ATOM 252 C ALA A 21 -6.099 -0.138 4.130 1.00 0.00 C ATOM 253 O ALA A 21 -5.939 0.423 5.214 1.00 0.00 O ATOM 254 CB ALA A 21 -5.424 -2.546 4.149 1.00 0.00 C ATOM 0 H ALA A 21 -3.612 -0.588 4.997 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.140 -1.173 2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.440 -2.809 3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.727 -3.273 3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.347 -2.551 5.236 1.00 0.00 H new ATOM 260 N PHE A 22 -7.140 0.100 3.339 1.00 0.00 N ATOM 261 CA PHE A 22 -8.177 1.056 3.708 1.00 0.00 C ATOM 262 C PHE A 22 -9.554 0.559 3.277 1.00 0.00 C ATOM 263 O PHE A 22 -9.674 -0.237 2.345 1.00 0.00 O ATOM 264 CB PHE A 22 -7.894 2.419 3.073 1.00 0.00 C ATOM 265 CG PHE A 22 -6.507 2.929 3.343 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.458 2.601 2.499 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.252 3.737 4.440 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.180 3.069 2.744 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.977 4.208 4.689 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.940 3.872 3.841 1.00 0.00 C ATOM 0 H PHE A 22 -7.288 -0.356 2.439 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.170 1.159 4.793 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.043 2.347 1.996 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.618 3.143 3.447 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.641 1.973 1.640 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.059 4.001 5.108 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.371 2.807 2.078 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.792 4.838 5.546 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.942 4.237 4.036 1.00 0.00 H new ATOM 280 N SER A 23 -10.589 1.032 3.963 1.00 0.00 N ATOM 281 CA SER A 23 -11.957 0.633 3.655 1.00 0.00 C ATOM 282 C SER A 23 -12.585 1.583 2.640 1.00 0.00 C ATOM 283 O SER A 23 -13.503 1.210 1.907 1.00 0.00 O ATOM 284 CB SER A 23 -12.801 0.601 4.930 1.00 0.00 C ATOM 285 OG SER A 23 -13.810 -0.391 4.850 1.00 0.00 O ATOM 0 H SER A 23 -10.506 1.692 4.736 1.00 0.00 H new ATOM 0 HA SER A 23 -11.928 -0.367 3.222 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.160 0.403 5.789 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.258 1.577 5.091 1.00 0.00 H new ATOM 0 HG SER A 23 -14.334 -0.392 5.678 1.00 0.00 H new ATOM 291 N HIS A 24 -12.084 2.814 2.602 1.00 0.00 N ATOM 292 CA HIS A 24 -12.595 3.819 1.676 1.00 0.00 C ATOM 293 C HIS A 24 -11.572 4.123 0.586 1.00 0.00 C ATOM 294 O HIS A 24 -10.371 3.937 0.779 1.00 0.00 O ATOM 295 CB HIS A 24 -12.953 5.101 2.429 1.00 0.00 C ATOM 296 CG HIS A 24 -14.173 5.787 1.897 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.117 6.893 1.076 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.488 5.517 2.072 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.344 7.275 0.771 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.195 6.456 1.362 1.00 0.00 N ATOM 0 H HIS A 24 -11.325 3.139 3.201 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.494 3.421 1.205 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.110 4.863 3.481 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.109 5.789 2.380 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.904 4.713 2.661 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -15.607 8.115 0.145 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.212 6.512 1.301 1.00 0.00 H new ATOM 308 N ARG A 25 -12.057 4.592 -0.559 1.00 0.00 N ATOM 309 CA ARG A 25 -11.185 4.920 -1.680 1.00 0.00 C ATOM 310 C ARG A 25 -10.483 6.255 -1.450 1.00 0.00 C ATOM 311 O ARG A 25 -9.254 6.326 -1.436 1.00 0.00 O ATOM 312 CB ARG A 25 -11.989 4.972 -2.981 1.00 0.00 C ATOM 313 CG ARG A 25 -11.161 4.676 -4.221 1.00 0.00 C ATOM 314 CD ARG A 25 -11.953 4.930 -5.494 1.00 0.00 C ATOM 315 NE ARG A 25 -11.126 4.792 -6.690 1.00 0.00 N ATOM 316 CZ ARG A 25 -10.159 5.642 -7.016 1.00 0.00 C ATOM 317 NH1 ARG A 25 -9.897 6.684 -6.240 1.00 0.00 N ATOM 318 NH2 ARG A 25 -9.450 5.449 -8.121 1.00 0.00 N ATOM 0 H ARG A 25 -13.049 4.753 -0.735 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.428 4.140 -1.759 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.808 4.255 -2.921 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.438 5.960 -3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.265 5.297 -4.218 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.829 3.638 -4.199 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.787 4.231 -5.547 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.379 5.933 -5.462 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.301 4.000 -7.308 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.439 6.835 -5.389 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.154 7.335 -6.494 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.648 4.648 -8.720 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.707 6.102 -8.371 1.00 0.00 H new ATOM 332 N GLN A 26 -11.271 7.310 -1.271 1.00 0.00 N ATOM 333 CA GLN A 26 -10.725 8.642 -1.043 1.00 0.00 C ATOM 334 C GLN A 26 -9.602 8.600 -0.012 1.00 0.00 C ATOM 335 O GLN A 26 -8.559 9.231 -0.190 1.00 0.00 O ATOM 336 CB GLN A 26 -11.826 9.595 -0.577 1.00 0.00 C ATOM 337 CG GLN A 26 -11.387 11.049 -0.517 1.00 0.00 C ATOM 338 CD GLN A 26 -11.288 11.686 -1.889 1.00 0.00 C ATOM 339 OE1 GLN A 26 -12.150 11.484 -2.744 1.00 0.00 O ATOM 340 NE2 GLN A 26 -10.232 12.462 -2.107 1.00 0.00 N ATOM 0 H GLN A 26 -12.290 7.268 -1.280 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.315 9.006 -1.985 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.679 9.509 -1.251 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.168 9.286 0.411 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.094 11.613 0.091 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.419 11.112 -0.021 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.541 12.602 -1.370 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.112 12.918 -3.012 1.00 0.00 H new ATOM 349 N SER A 27 -9.822 7.854 1.066 1.00 0.00 N ATOM 350 CA SER A 27 -8.830 7.734 2.128 1.00 0.00 C ATOM 351 C SER A 27 -7.500 7.231 1.574 1.00 0.00 C ATOM 352 O SER A 27 -6.442 7.792 1.862 1.00 0.00 O ATOM 353 CB SER A 27 -9.332 6.787 3.219 1.00 0.00 C ATOM 354 OG SER A 27 -10.185 7.463 4.128 1.00 0.00 O ATOM 0 H SER A 27 -10.678 7.324 1.227 1.00 0.00 H new ATOM 0 HA SER A 27 -8.674 8.723 2.559 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.867 5.954 2.764 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.483 6.365 3.757 1.00 0.00 H new ATOM 0 HG SER A 27 -10.494 6.836 4.815 1.00 0.00 H new ATOM 360 N LEU A 28 -7.562 6.168 0.779 1.00 0.00 N ATOM 361 CA LEU A 28 -6.363 5.587 0.184 1.00 0.00 C ATOM 362 C LEU A 28 -5.637 6.609 -0.685 1.00 0.00 C ATOM 363 O LEU A 28 -4.446 6.861 -0.500 1.00 0.00 O ATOM 364 CB LEU A 28 -6.729 4.359 -0.651 1.00 0.00 C ATOM 365 CG LEU A 28 -5.659 3.868 -1.627 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.419 3.410 -0.874 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.204 2.743 -2.494 1.00 0.00 C ATOM 0 H LEU A 28 -8.429 5.691 0.532 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.696 5.285 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.975 3.543 0.028 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.632 4.586 -1.217 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.379 4.697 -2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.669 3.064 -1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.016 4.242 -0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.683 2.595 -0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.429 2.406 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.513 1.912 -1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.062 3.104 -3.062 1.00 0.00 H new ATOM 379 N SER A 29 -6.362 7.195 -1.632 1.00 0.00 N ATOM 380 CA SER A 29 -5.786 8.188 -2.531 1.00 0.00 C ATOM 381 C SER A 29 -4.971 9.217 -1.754 1.00 0.00 C ATOM 382 O SER A 29 -3.802 9.458 -2.057 1.00 0.00 O ATOM 383 CB SER A 29 -6.890 8.890 -3.325 1.00 0.00 C ATOM 384 OG SER A 29 -7.556 7.981 -4.185 1.00 0.00 O ATOM 0 H SER A 29 -7.349 6.999 -1.797 1.00 0.00 H new ATOM 0 HA SER A 29 -5.122 7.672 -3.224 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.608 9.338 -2.638 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.460 9.702 -3.911 1.00 0.00 H new ATOM 0 HG SER A 29 -8.258 8.453 -4.680 1.00 0.00 H new ATOM 390 N VAL A 30 -5.596 9.820 -0.748 1.00 0.00 N ATOM 391 CA VAL A 30 -4.930 10.822 0.075 1.00 0.00 C ATOM 392 C VAL A 30 -3.702 10.239 0.765 1.00 0.00 C ATOM 393 O VAL A 30 -2.609 10.803 0.693 1.00 0.00 O ATOM 394 CB VAL A 30 -5.881 11.395 1.143 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.139 12.354 2.061 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.067 12.084 0.485 1.00 0.00 C ATOM 0 H VAL A 30 -6.563 9.632 -0.483 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.621 11.625 -0.594 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.258 10.571 1.748 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.827 12.748 2.808 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.326 11.825 2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.731 13.177 1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.729 12.483 1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.711 12.899 -0.145 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.613 11.365 -0.126 1.00 0.00 H new ATOM 406 N HIS A 31 -3.888 9.105 1.433 1.00 0.00 N ATOM 407 CA HIS A 31 -2.794 8.444 2.135 1.00 0.00 C ATOM 408 C HIS A 31 -1.571 8.309 1.233 1.00 0.00 C ATOM 409 O HIS A 31 -0.450 8.605 1.644 1.00 0.00 O ATOM 410 CB HIS A 31 -3.235 7.064 2.625 1.00 0.00 C ATOM 411 CG HIS A 31 -2.112 6.078 2.729 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.241 6.040 3.798 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.721 5.090 1.892 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.362 5.071 3.611 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.632 4.479 2.462 1.00 0.00 N ATOM 0 H HIS A 31 -4.785 8.625 1.503 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.523 9.058 2.994 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.708 7.168 3.602 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.991 6.671 1.945 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.271 6.662 4.606 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.180 4.830 0.950 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.441 4.808 4.284 1.00 0.00 H new ATOM 423 N GLN A 32 -1.796 7.860 0.002 1.00 0.00 N ATOM 424 CA GLN A 32 -0.712 7.686 -0.957 1.00 0.00 C ATOM 425 C GLN A 32 0.179 8.923 -1.003 1.00 0.00 C ATOM 426 O GLN A 32 1.363 8.835 -1.329 1.00 0.00 O ATOM 427 CB GLN A 32 -1.276 7.397 -2.349 1.00 0.00 C ATOM 428 CG GLN A 32 -1.702 5.950 -2.545 1.00 0.00 C ATOM 429 CD GLN A 32 -1.981 5.616 -3.997 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.071 5.275 -4.753 1.00 0.00 O ATOM 431 NE2 GLN A 32 -3.244 5.711 -4.394 1.00 0.00 N ATOM 0 H GLN A 32 -2.719 7.610 -0.354 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.108 6.838 -0.634 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.133 8.047 -2.527 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.524 7.650 -3.096 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.920 5.291 -2.168 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.596 5.755 -1.953 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.966 5.998 -3.733 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.492 5.497 -5.360 1.00 0.00 H new ATOM 440 N ARG A 33 -0.399 10.074 -0.675 1.00 0.00 N ATOM 441 CA ARG A 33 0.343 11.329 -0.681 1.00 0.00 C ATOM 442 C ARG A 33 1.651 11.192 0.093 1.00 0.00 C ATOM 443 O ARG A 33 2.696 11.671 -0.347 1.00 0.00 O ATOM 444 CB ARG A 33 -0.505 12.450 -0.076 1.00 0.00 C ATOM 445 CG ARG A 33 -1.703 12.836 -0.928 1.00 0.00 C ATOM 446 CD ARG A 33 -2.618 13.805 -0.197 1.00 0.00 C ATOM 447 NE ARG A 33 -2.027 15.136 -0.084 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.739 16.244 0.090 1.00 0.00 C ATOM 449 NH1 ARG A 33 -4.061 16.180 0.172 1.00 0.00 N ATOM 450 NH2 ARG A 33 -2.129 17.419 0.184 1.00 0.00 N ATOM 0 H ARG A 33 -1.378 10.163 -0.402 1.00 0.00 H new ATOM 0 HA ARG A 33 0.578 11.578 -1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.855 12.138 0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.123 13.329 0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.359 13.290 -1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.262 11.940 -1.199 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.569 13.874 -0.725 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.834 13.418 0.799 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.012 15.219 -0.142 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.533 15.279 0.101 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.606 17.032 0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.112 17.472 0.123 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.677 18.269 0.318 1.00 0.00 H new ATOM 464 N ILE A 34 1.583 10.535 1.246 1.00 0.00 N ATOM 465 CA ILE A 34 2.762 10.335 2.080 1.00 0.00 C ATOM 466 C ILE A 34 3.945 9.845 1.251 1.00 0.00 C ATOM 467 O ILE A 34 5.097 10.171 1.540 1.00 0.00 O ATOM 468 CB ILE A 34 2.487 9.324 3.209 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.423 7.903 2.647 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.194 9.674 3.929 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.274 6.838 3.711 1.00 0.00 C ATOM 0 H ILE A 34 0.725 10.133 1.624 1.00 0.00 H new ATOM 0 HA ILE A 34 3.006 11.302 2.520 1.00 0.00 H new ATOM 0 HB ILE A 34 3.305 9.373 3.928 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.585 7.833 1.954 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.328 7.707 2.073 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.013 8.951 4.724 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.275 10.673 4.358 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.365 9.650 3.221 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.235 5.856 3.240 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.125 6.881 4.391 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.354 7.009 4.270 1.00 0.00 H new ATOM 483 N HIS A 35 3.653 9.061 0.218 1.00 0.00 N ATOM 484 CA HIS A 35 4.692 8.527 -0.655 1.00 0.00 C ATOM 485 C HIS A 35 5.161 9.585 -1.650 1.00 0.00 C ATOM 486 O HIS A 35 6.297 9.546 -2.123 1.00 0.00 O ATOM 487 CB HIS A 35 4.177 7.298 -1.404 1.00 0.00 C ATOM 488 CG HIS A 35 3.433 6.334 -0.532 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.958 5.812 0.631 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.197 5.798 -0.659 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.077 4.995 1.181 1.00 0.00 C ATOM 492 NE2 HIS A 35 1.999 4.970 0.418 1.00 0.00 N ATOM 0 H HIS A 35 2.705 8.781 -0.035 1.00 0.00 H new ATOM 0 HA HIS A 35 5.539 8.235 -0.035 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.523 7.623 -2.213 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.020 6.783 -1.864 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.882 6.023 1.008 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.496 5.987 -1.459 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.215 4.442 2.098 1.00 0.00 H new ATOM 500 N SER A 36 4.278 10.528 -1.964 1.00 0.00 N ATOM 501 CA SER A 36 4.601 11.593 -2.906 1.00 0.00 C ATOM 502 C SER A 36 4.957 11.019 -4.274 1.00 0.00 C ATOM 503 O SER A 36 5.802 11.560 -4.986 1.00 0.00 O ATOM 504 CB SER A 36 5.761 12.437 -2.377 1.00 0.00 C ATOM 505 OG SER A 36 5.691 13.765 -2.867 1.00 0.00 O ATOM 0 H SER A 36 3.334 10.576 -1.580 1.00 0.00 H new ATOM 0 HA SER A 36 3.721 12.227 -3.015 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.740 12.447 -1.287 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.708 11.986 -2.674 1.00 0.00 H new ATOM 0 HG SER A 36 6.443 14.284 -2.513 1.00 0.00 H new ATOM 511 N GLY A 37 4.307 9.916 -4.634 1.00 0.00 N ATOM 512 CA GLY A 37 4.568 9.285 -5.915 1.00 0.00 C ATOM 513 C GLY A 37 6.048 9.223 -6.239 1.00 0.00 C ATOM 514 O GLY A 37 6.568 10.069 -6.966 1.00 0.00 O ATOM 0 H GLY A 37 3.604 9.448 -4.061 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.158 8.275 -5.910 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.050 9.836 -6.700 1.00 0.00 H new ATOM 518 N LYS A 38 6.729 8.219 -5.697 1.00 0.00 N ATOM 519 CA LYS A 38 8.158 8.048 -5.932 1.00 0.00 C ATOM 520 C LYS A 38 8.437 7.765 -7.404 1.00 0.00 C ATOM 521 O LYS A 38 7.983 6.760 -7.952 1.00 0.00 O ATOM 522 CB LYS A 38 8.704 6.908 -5.070 1.00 0.00 C ATOM 523 CG LYS A 38 10.204 6.709 -5.205 1.00 0.00 C ATOM 524 CD LYS A 38 10.970 7.530 -4.181 1.00 0.00 C ATOM 525 CE LYS A 38 11.359 8.891 -4.736 1.00 0.00 C ATOM 526 NZ LYS A 38 12.695 8.861 -5.393 1.00 0.00 N ATOM 0 H LYS A 38 6.314 7.511 -5.091 1.00 0.00 H new ATOM 0 HA LYS A 38 8.660 8.976 -5.657 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.465 7.107 -4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.197 5.982 -5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.445 5.653 -5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.520 6.991 -6.209 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.359 7.661 -3.288 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.867 6.990 -3.877 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.608 9.218 -5.455 1.00 0.00 H new ATOM 0 HE3 LYS A 38 11.368 9.623 -3.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.924 9.808 -5.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 13.416 8.574 -4.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.680 8.181 -6.180 1.00 0.00 H new ATOM 540 N LYS A 39 9.190 8.656 -8.041 1.00 0.00 N ATOM 541 CA LYS A 39 9.533 8.502 -9.449 1.00 0.00 C ATOM 542 C LYS A 39 10.848 7.745 -9.609 1.00 0.00 C ATOM 543 O LYS A 39 11.889 8.143 -9.085 1.00 0.00 O ATOM 544 CB LYS A 39 9.636 9.872 -10.124 1.00 0.00 C ATOM 545 CG LYS A 39 10.424 10.889 -9.318 1.00 0.00 C ATOM 546 CD LYS A 39 10.606 12.188 -10.084 1.00 0.00 C ATOM 547 CE LYS A 39 9.421 13.122 -9.887 1.00 0.00 C ATOM 548 NZ LYS A 39 9.461 13.797 -8.561 1.00 0.00 N ATOM 0 H LYS A 39 9.574 9.493 -7.603 1.00 0.00 H new ATOM 0 HA LYS A 39 8.741 7.926 -9.929 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.105 9.752 -11.100 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.632 10.258 -10.298 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.908 11.089 -8.379 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.400 10.476 -9.064 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.519 12.682 -9.753 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.728 11.972 -11.145 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.416 13.873 -10.677 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.494 12.556 -9.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.717 14.522 -8.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.304 13.095 -7.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.390 14.246 -8.428 1.00 0.00 H new ATOM 562 N PRO A 40 10.803 6.628 -10.350 1.00 0.00 N ATOM 563 CA PRO A 40 11.982 5.794 -10.598 1.00 0.00 C ATOM 564 C PRO A 40 12.994 6.477 -11.512 1.00 0.00 C ATOM 565 O PRO A 40 14.197 6.451 -11.251 1.00 0.00 O ATOM 566 CB PRO A 40 11.402 4.551 -11.277 1.00 0.00 C ATOM 567 CG PRO A 40 10.137 5.021 -11.909 1.00 0.00 C ATOM 568 CD PRO A 40 9.596 6.094 -11.005 1.00 0.00 C ATOM 0 HA PRO A 40 12.529 5.579 -9.680 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.090 4.148 -12.020 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.213 3.757 -10.555 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.322 5.411 -12.910 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.425 4.202 -12.013 1.00 0.00 H new ATOM 0 HD2 PRO A 40 9.069 6.865 -11.567 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.890 5.690 -10.279 1.00 0.00 H new ATOM 576 N SER A 41 12.499 7.087 -12.584 1.00 0.00 N ATOM 577 CA SER A 41 13.361 7.774 -13.538 1.00 0.00 C ATOM 578 C SER A 41 12.553 8.735 -14.405 1.00 0.00 C ATOM 579 O SER A 41 11.745 8.314 -15.232 1.00 0.00 O ATOM 580 CB SER A 41 14.088 6.760 -14.423 1.00 0.00 C ATOM 581 OG SER A 41 13.175 5.852 -15.015 1.00 0.00 O ATOM 0 H SER A 41 11.506 7.119 -12.814 1.00 0.00 H new ATOM 0 HA SER A 41 14.097 8.349 -12.977 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.642 7.284 -15.202 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.818 6.211 -13.828 1.00 0.00 H new ATOM 0 HG SER A 41 12.371 6.335 -15.300 1.00 0.00 H new ATOM 587 N GLY A 42 12.778 10.031 -14.209 1.00 0.00 N ATOM 588 CA GLY A 42 12.065 11.033 -14.979 1.00 0.00 C ATOM 589 C GLY A 42 12.800 11.422 -16.247 1.00 0.00 C ATOM 590 O GLY A 42 13.608 10.661 -16.780 1.00 0.00 O ATOM 0 H GLY A 42 13.442 10.405 -13.530 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.077 10.653 -15.238 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.914 11.920 -14.364 1.00 0.00 H new ATOM 594 N PRO A 43 12.519 12.632 -16.751 1.00 0.00 N ATOM 595 CA PRO A 43 13.148 13.148 -17.971 1.00 0.00 C ATOM 596 C PRO A 43 14.625 13.466 -17.771 1.00 0.00 C ATOM 597 O PRO A 43 15.195 13.180 -16.718 1.00 0.00 O ATOM 598 CB PRO A 43 12.360 14.427 -18.262 1.00 0.00 C ATOM 599 CG PRO A 43 11.830 14.856 -16.938 1.00 0.00 C ATOM 600 CD PRO A 43 11.566 13.592 -16.168 1.00 0.00 C ATOM 0 HA PRO A 43 13.122 12.421 -18.783 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.999 15.194 -18.700 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.552 14.242 -18.970 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.549 15.488 -16.416 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.917 15.440 -17.054 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.736 13.729 -15.100 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.535 13.257 -16.286 1.00 0.00 H new ATOM 608 N SER A 44 15.241 14.059 -18.788 1.00 0.00 N ATOM 609 CA SER A 44 16.654 14.413 -18.725 1.00 0.00 C ATOM 610 C SER A 44 16.830 15.889 -18.381 1.00 0.00 C ATOM 611 O SER A 44 16.922 16.738 -19.267 1.00 0.00 O ATOM 612 CB SER A 44 17.339 14.104 -20.058 1.00 0.00 C ATOM 613 OG SER A 44 17.246 12.725 -20.372 1.00 0.00 O ATOM 0 H SER A 44 14.784 14.305 -19.666 1.00 0.00 H new ATOM 0 HA SER A 44 17.117 13.817 -17.939 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.879 14.693 -20.852 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.387 14.399 -20.009 1.00 0.00 H new ATOM 0 HG SER A 44 17.690 12.554 -21.229 1.00 0.00 H new ATOM 619 N SER A 45 16.875 16.186 -17.086 1.00 0.00 N ATOM 620 CA SER A 45 17.036 17.560 -16.622 1.00 0.00 C ATOM 621 C SER A 45 18.444 17.789 -16.080 1.00 0.00 C ATOM 622 O SER A 45 19.145 18.703 -16.509 1.00 0.00 O ATOM 623 CB SER A 45 16.002 17.879 -15.541 1.00 0.00 C ATOM 624 OG SER A 45 16.034 19.253 -15.196 1.00 0.00 O ATOM 0 H SER A 45 16.802 15.494 -16.340 1.00 0.00 H new ATOM 0 HA SER A 45 16.880 18.225 -17.471 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.006 17.613 -15.896 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.198 17.274 -14.656 1.00 0.00 H new ATOM 0 HG SER A 45 15.363 19.432 -14.505 1.00 0.00 H new ATOM 630 N GLY A 46 18.849 16.950 -15.131 1.00 0.00 N ATOM 631 CA GLY A 46 20.171 17.076 -14.545 1.00 0.00 C ATOM 632 C GLY A 46 20.180 16.757 -13.063 1.00 0.00 C ATOM 633 O GLY A 46 21.247 16.781 -12.452 1.00 0.00 O ATOM 0 H GLY A 46 18.286 16.186 -14.758 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.860 16.407 -15.062 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.538 18.091 -14.697 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 0.565 3.688 0.948 1.00 0.00 ZN