USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 299 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+ -127:sc= 0.0788 (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 32:sc= 0.949 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 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -109:sc= -0.271 (180deg=-3.69!) USER MOD Single : A 34 THR OG1 : rot 5:sc= 0.683 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -148:sc= -0.314 (180deg=-1.44!) USER MOD Single : A 41 SER OG : rot -58:sc= 0.171 USER MOD Single : A 44 SER OG : rot -64:sc= 0.124 USER MOD Single : A 45 SER OG : rot -60:sc= 0.081 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.193 19.668 -4.862 1.00 0.00 N ATOM 2 CA GLY A 1 -17.284 18.654 -5.361 1.00 0.00 C ATOM 3 C GLY A 1 -18.004 17.391 -5.790 1.00 0.00 C ATOM 4 O GLY A 1 -19.230 17.372 -5.894 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.030 20.561 -5.370 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.174 19.359 -5.012 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.028 19.813 -3.845 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.726 19.055 -6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.557 18.409 -4.587 1.00 0.00 H new ATOM 8 N SER A 2 -17.240 16.332 -6.042 1.00 0.00 N ATOM 9 CA SER A 2 -17.812 15.060 -6.468 1.00 0.00 C ATOM 10 C SER A 2 -17.563 13.976 -5.424 1.00 0.00 C ATOM 11 O SER A 2 -16.642 14.079 -4.614 1.00 0.00 O ATOM 12 CB SER A 2 -17.221 14.636 -7.813 1.00 0.00 C ATOM 13 OG SER A 2 -17.861 13.472 -8.307 1.00 0.00 O ATOM 0 H SER A 2 -16.223 16.330 -5.958 1.00 0.00 H new ATOM 0 HA SER A 2 -18.888 15.192 -6.579 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.329 15.447 -8.533 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.153 14.448 -7.702 1.00 0.00 H new ATOM 0 HG SER A 2 -17.466 13.222 -9.169 1.00 0.00 H new ATOM 19 N SER A 3 -18.390 12.936 -5.451 1.00 0.00 N ATOM 20 CA SER A 3 -18.262 11.833 -4.506 1.00 0.00 C ATOM 21 C SER A 3 -17.049 10.970 -4.838 1.00 0.00 C ATOM 22 O SER A 3 -17.169 9.937 -5.496 1.00 0.00 O ATOM 23 CB SER A 3 -19.530 10.976 -4.516 1.00 0.00 C ATOM 24 OG SER A 3 -20.684 11.770 -4.303 1.00 0.00 O ATOM 0 H SER A 3 -19.156 12.834 -6.117 1.00 0.00 H new ATOM 0 HA SER A 3 -18.124 12.255 -3.510 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.614 10.456 -5.470 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.462 10.212 -3.742 1.00 0.00 H new ATOM 0 HG SER A 3 -21.481 11.199 -4.316 1.00 0.00 H new ATOM 30 N GLY A 4 -15.879 11.402 -4.378 1.00 0.00 N ATOM 31 CA GLY A 4 -14.659 10.659 -4.636 1.00 0.00 C ATOM 32 C GLY A 4 -14.673 9.284 -3.998 1.00 0.00 C ATOM 33 O GLY A 4 -15.709 8.621 -3.958 1.00 0.00 O ATOM 0 H GLY A 4 -15.754 12.254 -3.831 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.521 10.556 -5.712 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.807 11.223 -4.258 1.00 0.00 H new ATOM 37 N SER A 5 -13.518 8.853 -3.500 1.00 0.00 N ATOM 38 CA SER A 5 -13.400 7.545 -2.866 1.00 0.00 C ATOM 39 C SER A 5 -13.260 7.685 -1.353 1.00 0.00 C ATOM 40 O SER A 5 -12.156 7.633 -0.813 1.00 0.00 O ATOM 41 CB SER A 5 -12.198 6.787 -3.432 1.00 0.00 C ATOM 42 OG SER A 5 -12.189 5.441 -2.990 1.00 0.00 O ATOM 0 H SER A 5 -12.651 9.390 -3.523 1.00 0.00 H new ATOM 0 HA SER A 5 -14.309 6.982 -3.079 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.227 6.815 -4.521 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.276 7.280 -3.125 1.00 0.00 H new ATOM 0 HG SER A 5 -11.412 4.978 -3.367 1.00 0.00 H new ATOM 48 N SER A 6 -14.390 7.864 -0.675 1.00 0.00 N ATOM 49 CA SER A 6 -14.394 8.016 0.775 1.00 0.00 C ATOM 50 C SER A 6 -14.314 6.657 1.464 1.00 0.00 C ATOM 51 O SER A 6 -15.224 5.836 1.350 1.00 0.00 O ATOM 52 CB SER A 6 -15.655 8.756 1.228 1.00 0.00 C ATOM 53 OG SER A 6 -16.813 7.970 1.010 1.00 0.00 O ATOM 0 H SER A 6 -15.313 7.907 -1.107 1.00 0.00 H new ATOM 0 HA SER A 6 -13.517 8.599 1.057 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.574 9.005 2.286 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.743 9.697 0.685 1.00 0.00 H new ATOM 0 HG SER A 6 -16.589 7.022 1.114 1.00 0.00 H new ATOM 59 N GLY A 7 -13.218 6.427 2.180 1.00 0.00 N ATOM 60 CA GLY A 7 -13.037 5.167 2.877 1.00 0.00 C ATOM 61 C GLY A 7 -12.147 4.205 2.115 1.00 0.00 C ATOM 62 O GLY A 7 -11.089 4.590 1.618 1.00 0.00 O ATOM 0 H GLY A 7 -12.452 7.091 2.290 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.604 5.358 3.859 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.010 4.704 3.042 1.00 0.00 H new ATOM 66 N ALA A 8 -12.575 2.950 2.024 1.00 0.00 N ATOM 67 CA ALA A 8 -11.809 1.931 1.318 1.00 0.00 C ATOM 68 C ALA A 8 -12.727 0.869 0.722 1.00 0.00 C ATOM 69 O ALA A 8 -13.793 0.581 1.264 1.00 0.00 O ATOM 70 CB ALA A 8 -10.795 1.290 2.253 1.00 0.00 C ATOM 0 H ALA A 8 -13.448 2.615 2.431 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.276 2.415 0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.230 0.531 1.712 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.112 2.053 2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -11.315 0.826 3.091 1.00 0.00 H new ATOM 76 N GLY A 9 -12.306 0.290 -0.399 1.00 0.00 N ATOM 77 CA GLY A 9 -13.103 -0.733 -1.050 1.00 0.00 C ATOM 78 C GLY A 9 -13.088 -2.047 -0.295 1.00 0.00 C ATOM 79 O GLY A 9 -12.900 -2.069 0.921 1.00 0.00 O ATOM 0 H GLY A 9 -11.427 0.511 -0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.131 -0.383 -1.144 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.727 -0.894 -2.060 1.00 0.00 H new ATOM 83 N GLU A 10 -13.290 -3.145 -1.017 1.00 0.00 N ATOM 84 CA GLU A 10 -13.302 -4.469 -0.405 1.00 0.00 C ATOM 85 C GLU A 10 -11.890 -5.040 -0.318 1.00 0.00 C ATOM 86 O GLU A 10 -11.662 -6.212 -0.621 1.00 0.00 O ATOM 87 CB GLU A 10 -14.199 -5.416 -1.205 1.00 0.00 C ATOM 88 CG GLU A 10 -15.657 -4.991 -1.237 1.00 0.00 C ATOM 89 CD GLU A 10 -16.496 -5.852 -2.161 1.00 0.00 C ATOM 90 OE1 GLU A 10 -16.237 -5.838 -3.383 1.00 0.00 O ATOM 91 OE2 GLU A 10 -17.411 -6.540 -1.663 1.00 0.00 O ATOM 0 H GLU A 10 -13.447 -3.144 -2.025 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.699 -4.371 0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.825 -5.480 -2.227 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.130 -6.416 -0.777 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.068 -5.040 -0.229 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.721 -3.951 -1.558 1.00 0.00 H new ATOM 98 N LYS A 11 -10.944 -4.205 0.098 1.00 0.00 N ATOM 99 CA LYS A 11 -9.554 -4.625 0.227 1.00 0.00 C ATOM 100 C LYS A 11 -8.914 -4.016 1.471 1.00 0.00 C ATOM 101 O LYS A 11 -9.141 -2.854 1.809 1.00 0.00 O ATOM 102 CB LYS A 11 -8.760 -4.220 -1.017 1.00 0.00 C ATOM 103 CG LYS A 11 -9.281 -4.845 -2.300 1.00 0.00 C ATOM 104 CD LYS A 11 -8.618 -4.237 -3.525 1.00 0.00 C ATOM 105 CE LYS A 11 -9.540 -4.276 -4.735 1.00 0.00 C ATOM 106 NZ LYS A 11 -8.890 -3.702 -5.946 1.00 0.00 N ATOM 0 H LYS A 11 -11.115 -3.232 0.352 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.537 -5.710 0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.783 -3.135 -1.116 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.717 -4.505 -0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.099 -5.920 -2.282 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.360 -4.705 -2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.337 -3.205 -3.314 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.699 -4.778 -3.749 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.834 -5.306 -4.935 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.452 -3.721 -4.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.550 -3.747 -6.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.632 -2.711 -5.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.033 -4.247 -6.172 1.00 0.00 H new ATOM 120 N PRO A 12 -8.095 -4.817 2.169 1.00 0.00 N ATOM 121 CA PRO A 12 -7.405 -4.377 3.385 1.00 0.00 C ATOM 122 C PRO A 12 -6.314 -3.352 3.093 1.00 0.00 C ATOM 123 O PRO A 12 -6.018 -2.493 3.925 1.00 0.00 O ATOM 124 CB PRO A 12 -6.792 -5.669 3.931 1.00 0.00 C ATOM 125 CG PRO A 12 -6.635 -6.548 2.739 1.00 0.00 C ATOM 126 CD PRO A 12 -7.780 -6.213 1.824 1.00 0.00 C ATOM 0 HA PRO A 12 -8.081 -3.882 4.082 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.832 -5.479 4.412 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.438 -6.128 4.679 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.678 -6.372 2.247 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.658 -7.600 3.024 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.499 -6.314 0.776 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.633 -6.870 1.991 1.00 0.00 H new ATOM 134 N TYR A 13 -5.720 -3.447 1.909 1.00 0.00 N ATOM 135 CA TYR A 13 -4.661 -2.529 1.509 1.00 0.00 C ATOM 136 C TYR A 13 -5.215 -1.401 0.645 1.00 0.00 C ATOM 137 O TYR A 13 -5.322 -1.532 -0.574 1.00 0.00 O ATOM 138 CB TYR A 13 -3.567 -3.280 0.748 1.00 0.00 C ATOM 139 CG TYR A 13 -3.249 -4.639 1.328 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.407 -4.768 2.426 1.00 0.00 C ATOM 141 CD2 TYR A 13 -3.791 -5.795 0.779 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.113 -6.008 2.959 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.504 -7.039 1.307 1.00 0.00 C ATOM 144 CZ TYR A 13 -2.665 -7.141 2.396 1.00 0.00 C ATOM 145 OH TYR A 13 -2.376 -8.378 2.925 1.00 0.00 O ATOM 0 H TYR A 13 -5.954 -4.151 1.209 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.233 -2.093 2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.876 -3.401 -0.290 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.660 -2.676 0.742 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.975 -3.883 2.870 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.448 -5.720 -0.075 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.455 -6.091 3.811 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.935 -7.927 0.869 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.845 -9.070 2.414 1.00 0.00 H new ATOM 155 N GLY A 14 -5.566 -0.290 1.286 1.00 0.00 N ATOM 156 CA GLY A 14 -6.105 0.846 0.562 1.00 0.00 C ATOM 157 C GLY A 14 -5.359 2.131 0.862 1.00 0.00 C ATOM 158 O GLY A 14 -5.715 2.863 1.786 1.00 0.00 O ATOM 0 H GLY A 14 -5.487 -0.157 2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.061 0.645 -0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.157 0.971 0.819 1.00 0.00 H new ATOM 162 N CYS A 15 -4.320 2.407 0.080 1.00 0.00 N ATOM 163 CA CYS A 15 -3.520 3.611 0.267 1.00 0.00 C ATOM 164 C CYS A 15 -4.411 4.816 0.557 1.00 0.00 C ATOM 165 O CYS A 15 -5.448 5.002 -0.080 1.00 0.00 O ATOM 166 CB CYS A 15 -2.667 3.880 -0.974 1.00 0.00 C ATOM 167 SG CYS A 15 -2.040 5.586 -1.089 1.00 0.00 S ATOM 0 H CYS A 15 -4.013 1.812 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.864 3.452 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.821 3.192 -0.976 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.259 3.661 -1.863 1.00 0.00 H new ATOM 172 N SER A 16 -3.998 5.632 1.521 1.00 0.00 N ATOM 173 CA SER A 16 -4.759 6.818 1.898 1.00 0.00 C ATOM 174 C SER A 16 -4.142 8.075 1.292 1.00 0.00 C ATOM 175 O SER A 16 -4.836 9.060 1.041 1.00 0.00 O ATOM 176 CB SER A 16 -4.819 6.949 3.421 1.00 0.00 C ATOM 177 OG SER A 16 -5.742 7.951 3.810 1.00 0.00 O ATOM 0 H SER A 16 -3.140 5.494 2.056 1.00 0.00 H new ATOM 0 HA SER A 16 -5.772 6.708 1.510 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.107 5.994 3.860 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.829 7.192 3.808 1.00 0.00 H new ATOM 0 HG SER A 16 -5.763 8.014 4.788 1.00 0.00 H new ATOM 183 N GLU A 17 -2.834 8.032 1.060 1.00 0.00 N ATOM 184 CA GLU A 17 -2.123 9.167 0.485 1.00 0.00 C ATOM 185 C GLU A 17 -2.852 9.698 -0.746 1.00 0.00 C ATOM 186 O GLU A 17 -3.016 10.907 -0.911 1.00 0.00 O ATOM 187 CB GLU A 17 -0.694 8.767 0.112 1.00 0.00 C ATOM 188 CG GLU A 17 0.291 8.885 1.262 1.00 0.00 C ATOM 189 CD GLU A 17 -0.286 8.398 2.577 1.00 0.00 C ATOM 190 OE1 GLU A 17 -0.734 7.233 2.632 1.00 0.00 O ATOM 191 OE2 GLU A 17 -0.290 9.181 3.550 1.00 0.00 O ATOM 0 H GLU A 17 -2.246 7.224 1.261 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.087 9.958 1.234 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.696 7.739 -0.249 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.354 9.394 -0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.187 8.311 1.028 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.598 9.926 1.367 1.00 0.00 H new ATOM 198 N CYS A 18 -3.286 8.786 -1.609 1.00 0.00 N ATOM 199 CA CYS A 18 -3.997 9.160 -2.826 1.00 0.00 C ATOM 200 C CYS A 18 -5.291 8.364 -2.967 1.00 0.00 C ATOM 201 O CYS A 18 -6.322 8.902 -3.368 1.00 0.00 O ATOM 202 CB CYS A 18 -3.109 8.931 -4.050 1.00 0.00 C ATOM 203 SG CYS A 18 -2.997 7.190 -4.573 1.00 0.00 S ATOM 0 H CYS A 18 -3.158 7.781 -1.488 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.248 10.219 -2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.493 9.524 -4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.106 9.299 -3.832 1.00 0.00 H new ATOM 208 N GLY A 19 -5.228 7.078 -2.633 1.00 0.00 N ATOM 209 CA GLY A 19 -6.401 6.229 -2.729 1.00 0.00 C ATOM 210 C GLY A 19 -6.180 5.037 -3.639 1.00 0.00 C ATOM 211 O GLY A 19 -7.115 4.551 -4.276 1.00 0.00 O ATOM 0 H GLY A 19 -4.386 6.610 -2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.674 5.877 -1.734 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.241 6.816 -3.101 1.00 0.00 H new ATOM 215 N LYS A 20 -4.940 4.564 -3.703 1.00 0.00 N ATOM 216 CA LYS A 20 -4.598 3.422 -4.542 1.00 0.00 C ATOM 217 C LYS A 20 -4.744 2.116 -3.768 1.00 0.00 C ATOM 218 O LYS A 20 -3.969 1.835 -2.854 1.00 0.00 O ATOM 219 CB LYS A 20 -3.168 3.559 -5.067 1.00 0.00 C ATOM 220 CG LYS A 20 -2.947 2.890 -6.413 1.00 0.00 C ATOM 221 CD LYS A 20 -3.550 3.703 -7.546 1.00 0.00 C ATOM 222 CE LYS A 20 -3.840 2.836 -8.762 1.00 0.00 C ATOM 223 NZ LYS A 20 -5.160 2.156 -8.656 1.00 0.00 N ATOM 0 H LYS A 20 -4.154 4.955 -3.183 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.288 3.403 -5.386 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.921 4.617 -5.152 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.480 3.128 -4.339 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.878 2.761 -6.585 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.390 1.894 -6.403 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.472 4.175 -7.206 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.866 4.505 -7.824 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.820 3.453 -9.661 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.054 2.089 -8.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.320 1.575 -9.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.170 1.548 -7.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.913 2.869 -8.578 1.00 0.00 H new ATOM 237 N ALA A 21 -5.740 1.320 -4.142 1.00 0.00 N ATOM 238 CA ALA A 21 -5.984 0.041 -3.485 1.00 0.00 C ATOM 239 C ALA A 21 -5.255 -1.091 -4.200 1.00 0.00 C ATOM 240 O ALA A 21 -4.893 -0.969 -5.370 1.00 0.00 O ATOM 241 CB ALA A 21 -7.477 -0.245 -3.426 1.00 0.00 C ATOM 0 H ALA A 21 -6.391 1.538 -4.896 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.596 0.103 -2.468 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.645 -1.203 -2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.977 0.544 -2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.881 -0.282 -4.438 1.00 0.00 H new ATOM 247 N PHE A 22 -5.042 -2.193 -3.489 1.00 0.00 N ATOM 248 CA PHE A 22 -4.354 -3.348 -4.055 1.00 0.00 C ATOM 249 C PHE A 22 -4.880 -4.646 -3.449 1.00 0.00 C ATOM 250 O PHE A 22 -5.816 -4.635 -2.650 1.00 0.00 O ATOM 251 CB PHE A 22 -2.846 -3.236 -3.820 1.00 0.00 C ATOM 252 CG PHE A 22 -2.247 -1.971 -4.366 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.341 -0.783 -3.660 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.589 -1.971 -5.585 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.790 0.382 -4.160 1.00 0.00 C ATOM 256 CE2 PHE A 22 -1.035 -0.810 -6.090 1.00 0.00 C ATOM 257 CZ PHE A 22 -1.137 0.369 -5.376 1.00 0.00 C ATOM 0 H PHE A 22 -5.336 -2.311 -2.519 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.547 -3.364 -5.128 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.648 -3.290 -2.749 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.350 -4.091 -4.279 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.851 -0.767 -2.708 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.508 -2.889 -6.148 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.870 1.302 -3.600 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.523 -0.824 -7.041 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.707 1.278 -5.769 1.00 0.00 H new ATOM 267 N SER A 23 -4.271 -5.762 -3.837 1.00 0.00 N ATOM 268 CA SER A 23 -4.680 -7.069 -3.336 1.00 0.00 C ATOM 269 C SER A 23 -3.658 -7.614 -2.343 1.00 0.00 C ATOM 270 O SER A 23 -4.018 -8.201 -1.323 1.00 0.00 O ATOM 271 CB SER A 23 -4.855 -8.051 -4.495 1.00 0.00 C ATOM 272 OG SER A 23 -5.820 -7.581 -5.421 1.00 0.00 O ATOM 0 H SER A 23 -3.493 -5.787 -4.496 1.00 0.00 H new ATOM 0 HA SER A 23 -5.634 -6.951 -2.822 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.900 -8.195 -5.001 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.160 -9.023 -4.109 1.00 0.00 H new ATOM 0 HG SER A 23 -5.912 -8.226 -6.153 1.00 0.00 H new ATOM 278 N SER A 24 -2.380 -7.415 -2.650 1.00 0.00 N ATOM 279 CA SER A 24 -1.304 -7.890 -1.787 1.00 0.00 C ATOM 280 C SER A 24 -0.639 -6.726 -1.058 1.00 0.00 C ATOM 281 O SER A 24 -0.756 -5.571 -1.469 1.00 0.00 O ATOM 282 CB SER A 24 -0.263 -8.654 -2.608 1.00 0.00 C ATOM 283 OG SER A 24 -0.865 -9.706 -3.342 1.00 0.00 O ATOM 0 H SER A 24 -2.064 -6.929 -3.489 1.00 0.00 H new ATOM 0 HA SER A 24 -1.736 -8.562 -1.045 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.239 -7.970 -3.292 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.501 -9.060 -1.945 1.00 0.00 H new ATOM 0 HG SER A 24 -0.179 -10.178 -3.860 1.00 0.00 H new ATOM 289 N LYS A 25 0.060 -7.038 0.027 1.00 0.00 N ATOM 290 CA LYS A 25 0.746 -6.021 0.815 1.00 0.00 C ATOM 291 C LYS A 25 1.986 -5.513 0.087 1.00 0.00 C ATOM 292 O LYS A 25 2.336 -4.337 0.183 1.00 0.00 O ATOM 293 CB LYS A 25 1.141 -6.586 2.182 1.00 0.00 C ATOM 294 CG LYS A 25 1.857 -5.583 3.070 1.00 0.00 C ATOM 295 CD LYS A 25 3.359 -5.608 2.841 1.00 0.00 C ATOM 296 CE LYS A 25 4.047 -6.605 3.760 1.00 0.00 C ATOM 297 NZ LYS A 25 5.489 -6.283 3.948 1.00 0.00 N ATOM 0 H LYS A 25 0.167 -7.988 0.382 1.00 0.00 H new ATOM 0 HA LYS A 25 0.061 -5.185 0.957 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.245 -6.937 2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.785 -7.453 2.035 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.474 -4.582 2.872 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.644 -5.804 4.116 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.565 -5.867 1.802 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.770 -4.613 3.009 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.547 -6.611 4.729 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.950 -7.608 3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.922 -6.986 4.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.972 -6.302 3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.581 -5.336 4.368 1.00 0.00 H new ATOM 311 N SER A 26 2.646 -6.407 -0.643 1.00 0.00 N ATOM 312 CA SER A 26 3.849 -6.049 -1.386 1.00 0.00 C ATOM 313 C SER A 26 3.521 -5.074 -2.513 1.00 0.00 C ATOM 314 O SER A 26 4.278 -4.140 -2.781 1.00 0.00 O ATOM 315 CB SER A 26 4.512 -7.303 -1.959 1.00 0.00 C ATOM 316 OG SER A 26 5.074 -8.098 -0.930 1.00 0.00 O ATOM 0 H SER A 26 2.368 -7.384 -0.736 1.00 0.00 H new ATOM 0 HA SER A 26 4.540 -5.563 -0.698 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.776 -7.886 -2.513 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.290 -7.016 -2.667 1.00 0.00 H new ATOM 0 HG SER A 26 5.490 -8.894 -1.322 1.00 0.00 H new ATOM 322 N TYR A 27 2.388 -5.297 -3.169 1.00 0.00 N ATOM 323 CA TYR A 27 1.959 -4.440 -4.268 1.00 0.00 C ATOM 324 C TYR A 27 1.785 -2.999 -3.799 1.00 0.00 C ATOM 325 O TYR A 27 2.248 -2.061 -4.450 1.00 0.00 O ATOM 326 CB TYR A 27 0.649 -4.957 -4.864 1.00 0.00 C ATOM 327 CG TYR A 27 0.841 -6.030 -5.911 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.754 -5.864 -6.945 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.109 -7.210 -5.866 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.933 -6.842 -7.904 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.282 -8.194 -6.821 1.00 0.00 C ATOM 332 CZ TYR A 27 1.194 -8.005 -7.838 1.00 0.00 C ATOM 333 OH TYR A 27 1.370 -8.983 -8.790 1.00 0.00 O ATOM 0 H TYR A 27 1.750 -6.064 -2.959 1.00 0.00 H new ATOM 0 HA TYR A 27 2.732 -4.462 -5.036 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.026 -5.352 -4.062 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.107 -4.122 -5.307 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.334 -4.955 -7.000 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.607 -7.361 -5.072 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.647 -6.697 -8.701 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.294 -9.106 -6.771 1.00 0.00 H new ATOM 0 HH TYR A 27 0.774 -9.737 -8.598 1.00 0.00 H new ATOM 343 N LEU A 28 1.114 -2.829 -2.665 1.00 0.00 N ATOM 344 CA LEU A 28 0.878 -1.503 -2.107 1.00 0.00 C ATOM 345 C LEU A 28 2.192 -0.751 -1.915 1.00 0.00 C ATOM 346 O LEU A 28 2.321 0.405 -2.318 1.00 0.00 O ATOM 347 CB LEU A 28 0.141 -1.614 -0.771 1.00 0.00 C ATOM 348 CG LEU A 28 -0.016 -0.314 0.019 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.080 0.569 -0.614 1.00 0.00 C ATOM 350 CD2 LEU A 28 -0.362 -0.611 1.471 1.00 0.00 C ATOM 0 H LEU A 28 0.724 -3.594 -2.114 1.00 0.00 H new ATOM 0 HA LEU A 28 0.260 -0.945 -2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.851 -2.023 -0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.669 -2.334 -0.146 1.00 0.00 H new ATOM 0 HG LEU A 28 0.933 0.221 -0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.178 1.490 -0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.792 0.810 -1.637 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.034 0.042 -0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.470 0.325 2.018 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.298 -1.167 1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.434 -1.204 1.921 1.00 0.00 H new ATOM 362 N ILE A 29 3.163 -1.416 -1.299 1.00 0.00 N ATOM 363 CA ILE A 29 4.467 -0.812 -1.057 1.00 0.00 C ATOM 364 C ILE A 29 5.020 -0.170 -2.325 1.00 0.00 C ATOM 365 O ILE A 29 5.298 1.029 -2.355 1.00 0.00 O ATOM 366 CB ILE A 29 5.480 -1.849 -0.537 1.00 0.00 C ATOM 367 CG1 ILE A 29 5.017 -2.418 0.806 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.860 -1.221 -0.404 1.00 0.00 C ATOM 369 CD1 ILE A 29 5.609 -3.772 1.125 1.00 0.00 C ATOM 0 H ILE A 29 3.071 -2.373 -0.958 1.00 0.00 H new ATOM 0 HA ILE A 29 4.322 -0.044 -0.297 1.00 0.00 H new ATOM 0 HB ILE A 29 5.541 -2.667 -1.255 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.283 -1.719 1.599 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.930 -2.498 0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.565 -1.966 -0.035 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.190 -0.859 -1.378 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.814 -0.387 0.297 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.237 -4.113 2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.322 -4.486 0.353 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.696 -3.695 1.162 1.00 0.00 H new ATOM 381 N ILE A 30 5.174 -0.976 -3.370 1.00 0.00 N ATOM 382 CA ILE A 30 5.690 -0.486 -4.642 1.00 0.00 C ATOM 383 C ILE A 30 5.016 0.823 -5.042 1.00 0.00 C ATOM 384 O ILE A 30 5.576 1.617 -5.797 1.00 0.00 O ATOM 385 CB ILE A 30 5.489 -1.518 -5.767 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.263 -2.801 -5.456 1.00 0.00 C ATOM 387 CG2 ILE A 30 5.927 -0.938 -7.103 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.926 -3.949 -6.381 1.00 0.00 C ATOM 0 H ILE A 30 4.949 -1.971 -3.361 1.00 0.00 H new ATOM 0 HA ILE A 30 6.758 -0.315 -4.504 1.00 0.00 H new ATOM 0 HB ILE A 30 4.429 -1.763 -5.831 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.332 -2.596 -5.520 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.056 -3.100 -4.428 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.779 -1.680 -7.888 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.335 -0.050 -7.326 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.982 -0.668 -7.054 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.512 -4.825 -6.102 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.864 -4.182 -6.300 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.159 -3.669 -7.408 1.00 0.00 H new ATOM 400 N HIS A 31 3.809 1.041 -4.528 1.00 0.00 N ATOM 401 CA HIS A 31 3.058 2.255 -4.829 1.00 0.00 C ATOM 402 C HIS A 31 3.331 3.335 -3.787 1.00 0.00 C ATOM 403 O HIS A 31 3.455 4.513 -4.118 1.00 0.00 O ATOM 404 CB HIS A 31 1.561 1.952 -4.888 1.00 0.00 C ATOM 405 CG HIS A 31 0.702 3.179 -4.895 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.511 3.958 -6.017 1.00 0.00 N ATOM 407 CD2 HIS A 31 -0.021 3.759 -3.909 1.00 0.00 C ATOM 408 CE1 HIS A 31 -0.290 4.965 -5.720 1.00 0.00 C ATOM 409 NE2 HIS A 31 -0.628 4.867 -4.447 1.00 0.00 N ATOM 0 H HIS A 31 3.331 0.393 -3.902 1.00 0.00 H new ATOM 0 HA HIS A 31 3.384 2.623 -5.802 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.352 1.367 -5.784 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.290 1.333 -4.033 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.924 3.784 -6.933 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.105 3.415 -2.889 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.614 5.737 -6.402 1.00 0.00 H new ATOM 417 N MET A 32 3.422 2.924 -2.526 1.00 0.00 N ATOM 418 CA MET A 32 3.680 3.857 -1.436 1.00 0.00 C ATOM 419 C MET A 32 5.128 4.336 -1.461 1.00 0.00 C ATOM 420 O MET A 32 5.471 5.339 -0.835 1.00 0.00 O ATOM 421 CB MET A 32 3.371 3.199 -0.089 1.00 0.00 C ATOM 422 CG MET A 32 1.892 2.930 0.130 1.00 0.00 C ATOM 423 SD MET A 32 0.895 4.430 0.064 1.00 0.00 S ATOM 424 CE MET A 32 0.981 4.970 1.770 1.00 0.00 C ATOM 0 H MET A 32 3.321 1.952 -2.234 1.00 0.00 H new ATOM 0 HA MET A 32 3.028 4.721 -1.568 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.917 2.258 -0.020 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.738 3.841 0.712 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.538 2.230 -0.627 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.754 2.449 1.098 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.012 4.824 2.247 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.737 4.388 2.298 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.247 6.026 1.804 1.00 0.00 H new ATOM 434 N ARG A 33 5.973 3.612 -2.188 1.00 0.00 N ATOM 435 CA ARG A 33 7.385 3.963 -2.293 1.00 0.00 C ATOM 436 C ARG A 33 7.554 5.385 -2.818 1.00 0.00 C ATOM 437 O ARG A 33 8.515 6.075 -2.476 1.00 0.00 O ATOM 438 CB ARG A 33 8.109 2.978 -3.212 1.00 0.00 C ATOM 439 CG ARG A 33 7.946 3.292 -4.691 1.00 0.00 C ATOM 440 CD ARG A 33 8.769 2.349 -5.555 1.00 0.00 C ATOM 441 NE ARG A 33 8.661 2.674 -6.975 1.00 0.00 N ATOM 442 CZ ARG A 33 9.518 2.244 -7.894 1.00 0.00 C ATOM 443 NH1 ARG A 33 10.541 1.476 -7.544 1.00 0.00 N ATOM 444 NH2 ARG A 33 9.353 2.582 -9.166 1.00 0.00 N ATOM 0 H ARG A 33 5.705 2.779 -2.713 1.00 0.00 H new ATOM 0 HA ARG A 33 7.823 3.909 -1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.171 2.976 -2.964 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.735 1.972 -3.019 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.894 3.215 -4.967 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.251 4.321 -4.881 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.814 2.397 -5.250 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.437 1.324 -5.391 1.00 0.00 H new ATOM 0 HE ARG A 33 7.885 3.263 -7.277 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.671 1.214 -6.567 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.198 1.147 -8.252 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.567 3.173 -9.439 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.012 2.251 -9.871 1.00 0.00 H new ATOM 458 N THR A 34 6.614 5.818 -3.653 1.00 0.00 N ATOM 459 CA THR A 34 6.660 7.157 -4.227 1.00 0.00 C ATOM 460 C THR A 34 5.920 8.158 -3.347 1.00 0.00 C ATOM 461 O THR A 34 6.010 9.368 -3.557 1.00 0.00 O ATOM 462 CB THR A 34 6.048 7.183 -5.641 1.00 0.00 C ATOM 463 OG1 THR A 34 5.863 8.536 -6.070 1.00 0.00 O ATOM 464 CG2 THR A 34 4.715 6.450 -5.667 1.00 0.00 C ATOM 0 H THR A 34 5.812 5.261 -3.947 1.00 0.00 H new ATOM 0 HA THR A 34 7.711 7.439 -4.288 1.00 0.00 H new ATOM 0 HB THR A 34 6.735 6.678 -6.320 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.239 9.146 -5.401 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.302 6.482 -6.675 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.864 5.412 -5.368 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.022 6.930 -4.976 1.00 0.00 H new ATOM 472 N HIS A 35 5.190 7.646 -2.362 1.00 0.00 N ATOM 473 CA HIS A 35 4.436 8.497 -1.448 1.00 0.00 C ATOM 474 C HIS A 35 5.301 8.928 -0.268 1.00 0.00 C ATOM 475 O HIS A 35 5.334 10.105 0.093 1.00 0.00 O ATOM 476 CB HIS A 35 3.193 7.763 -0.943 1.00 0.00 C ATOM 477 CG HIS A 35 2.010 7.893 -1.852 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.582 9.101 -2.362 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.163 6.958 -2.343 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.523 8.903 -3.127 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.248 7.611 -3.132 1.00 0.00 N ATOM 0 H HIS A 35 5.104 6.647 -2.176 1.00 0.00 H new ATOM 0 HA HIS A 35 4.126 9.389 -1.993 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.431 6.707 -0.818 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.928 8.149 0.042 1.00 0.00 H new ATOM 0 HD1 HIS A 35 2.015 10.006 -2.177 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.200 5.896 -2.150 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.025 9.668 -3.658 1.00 0.00 H new ATOM 489 N SER A 36 5.999 7.968 0.330 1.00 0.00 N ATOM 490 CA SER A 36 6.861 8.249 1.472 1.00 0.00 C ATOM 491 C SER A 36 8.279 8.576 1.015 1.00 0.00 C ATOM 492 O SER A 36 8.714 8.148 -0.053 1.00 0.00 O ATOM 493 CB SER A 36 6.884 7.053 2.426 1.00 0.00 C ATOM 494 OG SER A 36 5.697 6.993 3.198 1.00 0.00 O ATOM 0 H SER A 36 5.985 6.989 0.043 1.00 0.00 H new ATOM 0 HA SER A 36 6.458 9.116 1.996 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.997 6.131 1.856 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.748 7.127 3.087 1.00 0.00 H new ATOM 0 HG SER A 36 5.736 6.219 3.798 1.00 0.00 H new ATOM 500 N GLY A 37 8.997 9.340 1.834 1.00 0.00 N ATOM 501 CA GLY A 37 10.358 9.713 1.498 1.00 0.00 C ATOM 502 C GLY A 37 10.603 11.202 1.639 1.00 0.00 C ATOM 503 O GLY A 37 10.038 11.849 2.521 1.00 0.00 O ATOM 0 H GLY A 37 8.660 9.707 2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.050 9.171 2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.573 9.408 0.474 1.00 0.00 H new ATOM 507 N GLU A 38 11.449 11.747 0.770 1.00 0.00 N ATOM 508 CA GLU A 38 11.768 13.169 0.804 1.00 0.00 C ATOM 509 C GLU A 38 10.763 13.973 -0.015 1.00 0.00 C ATOM 510 O GLU A 38 10.796 13.959 -1.246 1.00 0.00 O ATOM 511 CB GLU A 38 13.183 13.410 0.275 1.00 0.00 C ATOM 512 CG GLU A 38 14.271 12.803 1.146 1.00 0.00 C ATOM 513 CD GLU A 38 14.756 13.755 2.221 1.00 0.00 C ATOM 514 OE1 GLU A 38 13.917 14.234 3.012 1.00 0.00 O ATOM 515 OE2 GLU A 38 15.975 14.022 2.271 1.00 0.00 O ATOM 0 H GLU A 38 11.925 11.225 0.034 1.00 0.00 H new ATOM 0 HA GLU A 38 11.714 13.502 1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.261 12.996 -0.730 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.353 14.483 0.192 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.892 11.895 1.614 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.113 12.510 0.518 1.00 0.00 H new ATOM 522 N LYS A 39 9.870 14.673 0.676 1.00 0.00 N ATOM 523 CA LYS A 39 8.854 15.483 0.014 1.00 0.00 C ATOM 524 C LYS A 39 8.868 16.913 0.547 1.00 0.00 C ATOM 525 O LYS A 39 8.058 17.293 1.393 1.00 0.00 O ATOM 526 CB LYS A 39 7.469 14.866 0.215 1.00 0.00 C ATOM 527 CG LYS A 39 6.508 15.143 -0.929 1.00 0.00 C ATOM 528 CD LYS A 39 6.588 14.065 -1.997 1.00 0.00 C ATOM 529 CE LYS A 39 7.651 14.387 -3.036 1.00 0.00 C ATOM 530 NZ LYS A 39 7.492 15.763 -3.584 1.00 0.00 N ATOM 0 H LYS A 39 9.829 14.696 1.695 1.00 0.00 H new ATOM 0 HA LYS A 39 9.082 15.508 -1.052 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.575 13.788 0.337 1.00 0.00 H new ATOM 0 HB3 LYS A 39 7.040 15.251 1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 39 5.490 15.201 -0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.737 16.113 -1.371 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.812 13.106 -1.531 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.619 13.963 -2.486 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.639 14.287 -2.588 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.595 13.663 -3.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.807 15.781 -4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 6.492 16.043 -3.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 8.066 16.427 -3.027 1.00 0.00 H new ATOM 544 N PRO A 40 9.807 17.725 0.040 1.00 0.00 N ATOM 545 CA PRO A 40 9.946 19.126 0.449 1.00 0.00 C ATOM 546 C PRO A 40 8.792 19.992 -0.044 1.00 0.00 C ATOM 547 O PRO A 40 8.778 21.204 0.168 1.00 0.00 O ATOM 548 CB PRO A 40 11.259 19.559 -0.209 1.00 0.00 C ATOM 549 CG PRO A 40 11.411 18.653 -1.381 1.00 0.00 C ATOM 550 CD PRO A 40 10.805 17.339 -0.971 1.00 0.00 C ATOM 0 HA PRO A 40 9.940 19.236 1.533 1.00 0.00 H new ATOM 0 HB2 PRO A 40 11.221 20.604 -0.518 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.098 19.460 0.479 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.905 19.060 -2.257 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.461 18.532 -1.647 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.344 16.828 -1.816 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.554 16.662 -0.559 1.00 0.00 H new ATOM 558 N SER A 41 7.825 19.361 -0.703 1.00 0.00 N ATOM 559 CA SER A 41 6.668 20.075 -1.229 1.00 0.00 C ATOM 560 C SER A 41 5.570 20.183 -0.175 1.00 0.00 C ATOM 561 O SER A 41 4.405 19.893 -0.444 1.00 0.00 O ATOM 562 CB SER A 41 6.128 19.367 -2.473 1.00 0.00 C ATOM 563 OG SER A 41 5.186 20.178 -3.153 1.00 0.00 O ATOM 0 H SER A 41 7.820 18.357 -0.885 1.00 0.00 H new ATOM 0 HA SER A 41 6.986 21.081 -1.501 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.952 19.122 -3.143 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.661 18.425 -2.185 1.00 0.00 H new ATOM 0 HG SER A 41 4.448 20.400 -2.548 1.00 0.00 H new ATOM 569 N GLY A 42 5.952 20.602 1.027 1.00 0.00 N ATOM 570 CA GLY A 42 4.990 20.741 2.105 1.00 0.00 C ATOM 571 C GLY A 42 4.813 19.459 2.893 1.00 0.00 C ATOM 572 O GLY A 42 3.892 18.678 2.651 1.00 0.00 O ATOM 0 H GLY A 42 6.911 20.848 1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.315 21.535 2.777 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.028 21.046 1.692 1.00 0.00 H new ATOM 576 N PRO A 43 5.713 19.225 3.860 1.00 0.00 N ATOM 577 CA PRO A 43 5.673 18.028 4.706 1.00 0.00 C ATOM 578 C PRO A 43 4.493 18.038 5.671 1.00 0.00 C ATOM 579 O PRO A 43 4.318 17.112 6.462 1.00 0.00 O ATOM 580 CB PRO A 43 6.995 18.095 5.476 1.00 0.00 C ATOM 581 CG PRO A 43 7.348 19.542 5.497 1.00 0.00 C ATOM 582 CD PRO A 43 6.837 20.112 4.204 1.00 0.00 C ATOM 0 HA PRO A 43 5.551 17.118 4.119 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.885 17.700 6.486 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.769 17.506 4.985 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.892 20.042 6.351 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.426 19.679 5.585 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.512 21.146 4.321 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.605 20.105 3.431 1.00 0.00 H new ATOM 590 N SER A 44 3.685 19.092 5.599 1.00 0.00 N ATOM 591 CA SER A 44 2.523 19.223 6.469 1.00 0.00 C ATOM 592 C SER A 44 1.314 18.510 5.873 1.00 0.00 C ATOM 593 O SER A 44 0.292 19.132 5.582 1.00 0.00 O ATOM 594 CB SER A 44 2.195 20.700 6.698 1.00 0.00 C ATOM 595 OG SER A 44 1.163 20.851 7.657 1.00 0.00 O ATOM 0 H SER A 44 3.814 19.866 4.948 1.00 0.00 H new ATOM 0 HA SER A 44 2.763 18.758 7.425 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.088 21.226 7.035 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.891 21.158 5.757 1.00 0.00 H new ATOM 0 HG SER A 44 0.338 20.448 7.316 1.00 0.00 H new ATOM 601 N SER A 45 1.438 17.198 5.693 1.00 0.00 N ATOM 602 CA SER A 45 0.357 16.399 5.127 1.00 0.00 C ATOM 603 C SER A 45 -0.054 16.932 3.758 1.00 0.00 C ATOM 604 O SER A 45 -1.236 17.138 3.489 1.00 0.00 O ATOM 605 CB SER A 45 -0.849 16.394 6.068 1.00 0.00 C ATOM 606 OG SER A 45 -1.770 15.378 5.712 1.00 0.00 O ATOM 0 H SER A 45 2.276 16.667 5.931 1.00 0.00 H new ATOM 0 HA SER A 45 0.719 15.378 5.006 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.513 16.241 7.094 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.343 17.365 6.036 1.00 0.00 H new ATOM 0 HG SER A 45 -2.084 15.527 4.796 1.00 0.00 H new ATOM 612 N GLY A 46 0.933 17.154 2.895 1.00 0.00 N ATOM 613 CA GLY A 46 0.655 17.662 1.565 1.00 0.00 C ATOM 614 C GLY A 46 -0.255 16.744 0.773 1.00 0.00 C ATOM 615 O GLY A 46 -1.198 17.228 0.149 1.00 0.00 O ATOM 0 H GLY A 46 1.920 16.991 3.094 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.193 18.646 1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.593 17.792 1.026 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 201 -1.388 6.297 -3.170 1.00 0.00 ZN