USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 306 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+ 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= -0.0837 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -53:sc= 0.713 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.67) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.37 K(o=-1.4,f=-0.26) USER MOD Single : A 32 HIS : no HD1:sc= -1.54 K(o=-1.5,f=-2.8!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -57:sc= 0.237 USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 2.477 -22.270 -24.508 1.00 0.00 N ATOM 2 CA GLY A 1 1.499 -22.073 -23.455 1.00 0.00 C ATOM 3 C GLY A 1 1.874 -20.941 -22.519 1.00 0.00 C ATOM 4 O GLY A 1 2.861 -21.032 -21.789 1.00 0.00 O ATOM 0 H1 GLY A 1 2.175 -23.054 -25.120 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.558 -21.401 -25.073 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.400 -22.496 -24.086 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.527 -21.864 -23.901 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.396 -22.995 -22.882 1.00 0.00 H new ATOM 8 N SER A 2 1.087 -19.870 -22.542 1.00 0.00 N ATOM 9 CA SER A 2 1.346 -18.713 -21.693 1.00 0.00 C ATOM 10 C SER A 2 0.226 -18.527 -20.673 1.00 0.00 C ATOM 11 O SER A 2 -0.954 -18.651 -21.001 1.00 0.00 O ATOM 12 CB SER A 2 1.490 -17.451 -22.545 1.00 0.00 C ATOM 13 OG SER A 2 0.256 -17.096 -23.144 1.00 0.00 O ATOM 0 H SER A 2 0.265 -19.779 -23.139 1.00 0.00 H new ATOM 0 HA SER A 2 2.278 -18.888 -21.156 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.847 -16.629 -21.925 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.240 -17.615 -23.319 1.00 0.00 H new ATOM 0 HG SER A 2 0.375 -16.285 -23.682 1.00 0.00 H new ATOM 19 N SER A 3 0.606 -18.228 -19.435 1.00 0.00 N ATOM 20 CA SER A 3 -0.365 -18.028 -18.365 1.00 0.00 C ATOM 21 C SER A 3 0.098 -16.932 -17.410 1.00 0.00 C ATOM 22 O SER A 3 1.231 -16.460 -17.491 1.00 0.00 O ATOM 23 CB SER A 3 -0.583 -19.332 -17.596 1.00 0.00 C ATOM 24 OG SER A 3 0.547 -19.652 -16.804 1.00 0.00 O ATOM 0 H SER A 3 1.579 -18.119 -19.148 1.00 0.00 H new ATOM 0 HA SER A 3 -1.308 -17.719 -18.816 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.463 -19.240 -16.959 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.781 -20.143 -18.297 1.00 0.00 H new ATOM 0 HG SER A 3 0.382 -20.489 -16.321 1.00 0.00 H new ATOM 30 N GLY A 4 -0.790 -16.531 -16.504 1.00 0.00 N ATOM 31 CA GLY A 4 -0.455 -15.493 -15.546 1.00 0.00 C ATOM 32 C GLY A 4 0.458 -15.994 -14.445 1.00 0.00 C ATOM 33 O GLY A 4 0.046 -16.793 -13.604 1.00 0.00 O ATOM 0 H GLY A 4 -1.734 -16.906 -16.417 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.028 -14.665 -16.066 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.371 -15.101 -15.104 1.00 0.00 H new ATOM 37 N SER A 5 1.701 -15.525 -14.450 1.00 0.00 N ATOM 38 CA SER A 5 2.677 -15.935 -13.446 1.00 0.00 C ATOM 39 C SER A 5 2.180 -15.609 -12.041 1.00 0.00 C ATOM 40 O SER A 5 2.272 -16.433 -11.131 1.00 0.00 O ATOM 41 CB SER A 5 4.019 -15.245 -13.698 1.00 0.00 C ATOM 42 OG SER A 5 3.927 -13.850 -13.465 1.00 0.00 O ATOM 0 H SER A 5 2.057 -14.861 -15.138 1.00 0.00 H new ATOM 0 HA SER A 5 2.811 -17.014 -13.524 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.781 -15.676 -13.048 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.337 -15.425 -14.725 1.00 0.00 H new ATOM 0 HG SER A 5 4.798 -13.432 -13.631 1.00 0.00 H new ATOM 48 N SER A 6 1.653 -14.400 -11.872 1.00 0.00 N ATOM 49 CA SER A 6 1.145 -13.963 -10.577 1.00 0.00 C ATOM 50 C SER A 6 -0.343 -13.638 -10.659 1.00 0.00 C ATOM 51 O SER A 6 -0.806 -12.648 -10.095 1.00 0.00 O ATOM 52 CB SER A 6 1.920 -12.737 -10.089 1.00 0.00 C ATOM 53 OG SER A 6 1.926 -12.667 -8.674 1.00 0.00 O ATOM 0 H SER A 6 1.567 -13.707 -12.615 1.00 0.00 H new ATOM 0 HA SER A 6 1.283 -14.778 -9.866 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.945 -12.780 -10.458 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.471 -11.832 -10.499 1.00 0.00 H new ATOM 0 HG SER A 6 2.429 -11.876 -8.388 1.00 0.00 H new ATOM 59 N GLY A 7 -1.088 -14.481 -11.368 1.00 0.00 N ATOM 60 CA GLY A 7 -2.517 -14.268 -11.512 1.00 0.00 C ATOM 61 C GLY A 7 -3.310 -15.555 -11.400 1.00 0.00 C ATOM 62 O GLY A 7 -3.115 -16.484 -12.184 1.00 0.00 O ATOM 0 H GLY A 7 -0.728 -15.307 -11.845 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.856 -13.569 -10.748 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.717 -13.805 -12.478 1.00 0.00 H new ATOM 66 N THR A 8 -4.207 -15.612 -10.421 1.00 0.00 N ATOM 67 CA THR A 8 -5.030 -16.795 -10.206 1.00 0.00 C ATOM 68 C THR A 8 -6.495 -16.419 -10.016 1.00 0.00 C ATOM 69 O THR A 8 -7.189 -16.990 -9.176 1.00 0.00 O ATOM 70 CB THR A 8 -4.554 -17.596 -8.979 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.287 -18.822 -8.880 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.733 -16.787 -7.703 1.00 0.00 C ATOM 0 H THR A 8 -4.382 -14.852 -9.764 1.00 0.00 H new ATOM 0 HA THR A 8 -4.930 -17.415 -11.097 1.00 0.00 H new ATOM 0 HB THR A 8 -3.494 -17.817 -9.105 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.248 -18.631 -8.899 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.390 -17.373 -6.850 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.150 -15.868 -7.770 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.787 -16.540 -7.574 1.00 0.00 H new ATOM 80 N GLY A 9 -6.960 -15.453 -10.803 1.00 0.00 N ATOM 81 CA GLY A 9 -8.341 -15.018 -10.706 1.00 0.00 C ATOM 82 C GLY A 9 -8.482 -13.692 -9.985 1.00 0.00 C ATOM 83 O GLY A 9 -7.487 -13.085 -9.590 1.00 0.00 O ATOM 0 H GLY A 9 -6.405 -14.964 -11.506 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.762 -14.930 -11.707 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.922 -15.777 -10.181 1.00 0.00 H new ATOM 87 N GLU A 10 -9.721 -13.242 -9.814 1.00 0.00 N ATOM 88 CA GLU A 10 -9.986 -11.978 -9.137 1.00 0.00 C ATOM 89 C GLU A 10 -9.308 -11.939 -7.771 1.00 0.00 C ATOM 90 O GLU A 10 -9.449 -12.862 -6.968 1.00 0.00 O ATOM 91 CB GLU A 10 -11.493 -11.767 -8.977 1.00 0.00 C ATOM 92 CG GLU A 10 -12.187 -11.332 -10.258 1.00 0.00 C ATOM 93 CD GLU A 10 -13.647 -10.985 -10.042 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.926 -10.050 -9.263 1.00 0.00 O ATOM 95 OE2 GLU A 10 -14.510 -11.649 -10.652 1.00 0.00 O ATOM 0 H GLU A 10 -10.556 -13.733 -10.134 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.576 -11.174 -9.749 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.946 -12.694 -8.625 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.666 -11.015 -8.207 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.669 -10.467 -10.671 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.113 -12.131 -10.996 1.00 0.00 H new ATOM 102 N LYS A 11 -8.572 -10.864 -7.513 1.00 0.00 N ATOM 103 CA LYS A 11 -7.871 -10.702 -6.244 1.00 0.00 C ATOM 104 C LYS A 11 -8.821 -10.207 -5.158 1.00 0.00 C ATOM 105 O LYS A 11 -9.730 -9.415 -5.408 1.00 0.00 O ATOM 106 CB LYS A 11 -6.706 -9.723 -6.403 1.00 0.00 C ATOM 107 CG LYS A 11 -5.592 -10.243 -7.295 1.00 0.00 C ATOM 108 CD LYS A 11 -4.727 -9.112 -7.823 1.00 0.00 C ATOM 109 CE LYS A 11 -3.666 -9.624 -8.786 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.241 -8.574 -9.753 1.00 0.00 N ATOM 0 H LYS A 11 -8.445 -10.091 -8.166 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.481 -11.675 -5.945 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.083 -8.787 -6.815 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.296 -9.496 -5.419 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.973 -10.944 -6.735 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.022 -10.795 -8.131 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.355 -8.378 -8.328 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.246 -8.600 -6.989 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.800 -9.970 -8.222 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.055 -10.484 -9.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.518 -8.962 -10.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.062 -8.262 -10.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.846 -7.764 -9.234 1.00 0.00 H new ATOM 124 N PRO A 12 -8.606 -10.681 -3.922 1.00 0.00 N ATOM 125 CA PRO A 12 -9.431 -10.298 -2.772 1.00 0.00 C ATOM 126 C PRO A 12 -9.212 -8.847 -2.359 1.00 0.00 C ATOM 127 O PRO A 12 -10.134 -8.179 -1.890 1.00 0.00 O ATOM 128 CB PRO A 12 -8.961 -11.246 -1.666 1.00 0.00 C ATOM 129 CG PRO A 12 -7.567 -11.611 -2.047 1.00 0.00 C ATOM 130 CD PRO A 12 -7.540 -11.628 -3.551 1.00 0.00 C ATOM 0 HA PRO A 12 -10.496 -10.373 -2.992 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.991 -10.761 -0.690 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.598 -12.128 -1.603 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.853 -10.889 -1.652 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.294 -12.585 -1.641 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.571 -11.314 -3.939 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.734 -12.626 -3.945 1.00 0.00 H new ATOM 138 N TYR A 13 -7.987 -8.365 -2.537 1.00 0.00 N ATOM 139 CA TYR A 13 -7.647 -6.992 -2.181 1.00 0.00 C ATOM 140 C TYR A 13 -7.609 -6.102 -3.419 1.00 0.00 C ATOM 141 O TYR A 13 -7.171 -6.523 -4.489 1.00 0.00 O ATOM 142 CB TYR A 13 -6.295 -6.949 -1.466 1.00 0.00 C ATOM 143 CG TYR A 13 -6.034 -8.154 -0.591 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.054 -8.728 0.158 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.767 -8.719 -0.514 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.819 -9.828 0.959 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.523 -9.821 0.284 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.553 -10.371 1.019 1.00 0.00 C ATOM 149 OH TYR A 13 -5.315 -11.468 1.815 1.00 0.00 O ATOM 0 H TYR A 13 -7.213 -8.904 -2.925 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.418 -6.616 -1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.502 -6.872 -2.210 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.246 -6.048 -0.854 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.047 -8.307 0.113 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.959 -8.290 -1.088 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.623 -10.261 1.536 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.532 -10.249 0.332 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.372 -11.726 1.743 1.00 0.00 H new ATOM 159 N LYS A 14 -8.071 -4.866 -3.264 1.00 0.00 N ATOM 160 CA LYS A 14 -8.090 -3.912 -4.367 1.00 0.00 C ATOM 161 C LYS A 14 -8.132 -2.479 -3.846 1.00 0.00 C ATOM 162 O LYS A 14 -8.965 -2.137 -3.006 1.00 0.00 O ATOM 163 CB LYS A 14 -9.295 -4.172 -5.273 1.00 0.00 C ATOM 164 CG LYS A 14 -9.496 -3.108 -6.338 1.00 0.00 C ATOM 165 CD LYS A 14 -10.964 -2.952 -6.700 1.00 0.00 C ATOM 166 CE LYS A 14 -11.135 -2.394 -8.105 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.505 -1.851 -8.322 1.00 0.00 N ATOM 0 H LYS A 14 -8.438 -4.501 -2.385 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.175 -4.044 -4.944 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.172 -5.141 -5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.194 -4.234 -4.659 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.105 -2.155 -5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.927 -3.372 -7.229 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.462 -3.919 -6.628 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.448 -2.289 -5.983 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.401 -1.607 -8.275 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.935 -3.179 -8.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.582 -1.480 -9.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.204 -2.608 -8.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.686 -1.085 -7.643 1.00 0.00 H new ATOM 181 N CYS A 15 -7.230 -1.644 -4.350 1.00 0.00 N ATOM 182 CA CYS A 15 -7.164 -0.247 -3.937 1.00 0.00 C ATOM 183 C CYS A 15 -8.511 0.442 -4.135 1.00 0.00 C ATOM 184 O CYS A 15 -9.446 -0.146 -4.677 1.00 0.00 O ATOM 185 CB CYS A 15 -6.081 0.490 -4.727 1.00 0.00 C ATOM 186 SG CYS A 15 -5.289 1.851 -3.811 1.00 0.00 S ATOM 0 H CYS A 15 -6.534 -1.911 -5.046 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.913 -0.219 -2.877 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.315 -0.225 -5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.521 0.889 -5.641 1.00 0.00 H new ATOM 191 N GLN A 16 -8.600 1.692 -3.692 1.00 0.00 N ATOM 192 CA GLN A 16 -9.833 2.461 -3.820 1.00 0.00 C ATOM 193 C GLN A 16 -9.571 3.798 -4.506 1.00 0.00 C ATOM 194 O GLN A 16 -10.461 4.368 -5.137 1.00 0.00 O ATOM 195 CB GLN A 16 -10.458 2.694 -2.444 1.00 0.00 C ATOM 196 CG GLN A 16 -10.517 1.443 -1.582 1.00 0.00 C ATOM 197 CD GLN A 16 -11.520 0.428 -2.095 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.590 0.789 -2.586 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.178 -0.850 -1.984 1.00 0.00 N ATOM 0 H GLN A 16 -7.834 2.193 -3.242 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.528 1.888 -4.434 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.886 3.460 -1.920 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.468 3.083 -2.574 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.529 0.985 -1.545 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.778 1.722 -0.561 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.281 -1.104 -1.570 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.812 -1.578 -2.312 1.00 0.00 H new ATOM 208 N VAL A 17 -8.344 4.293 -4.377 1.00 0.00 N ATOM 209 CA VAL A 17 -7.965 5.563 -4.986 1.00 0.00 C ATOM 210 C VAL A 17 -7.661 5.393 -6.470 1.00 0.00 C ATOM 211 O VAL A 17 -7.973 6.263 -7.283 1.00 0.00 O ATOM 212 CB VAL A 17 -6.735 6.174 -4.288 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.127 6.777 -2.947 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.647 5.126 -4.113 1.00 0.00 C ATOM 0 H VAL A 17 -7.596 3.834 -3.857 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.814 6.237 -4.868 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.341 6.972 -4.917 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.246 7.204 -2.468 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.870 7.559 -3.103 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.547 6.000 -2.308 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.786 5.575 -3.618 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.027 4.305 -3.505 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.347 4.746 -5.090 1.00 0.00 H new ATOM 224 N CYS A 18 -7.050 4.265 -6.817 1.00 0.00 N ATOM 225 CA CYS A 18 -6.703 3.978 -8.204 1.00 0.00 C ATOM 226 C CYS A 18 -7.471 2.764 -8.717 1.00 0.00 C ATOM 227 O CYS A 18 -7.803 2.680 -9.898 1.00 0.00 O ATOM 228 CB CYS A 18 -5.198 3.737 -8.335 1.00 0.00 C ATOM 229 SG CYS A 18 -4.616 2.211 -7.528 1.00 0.00 S ATOM 0 H CYS A 18 -6.785 3.534 -6.156 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.980 4.842 -8.808 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.938 3.698 -9.393 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.666 4.587 -7.907 1.00 0.00 H new ATOM 234 N GLY A 19 -7.750 1.824 -7.818 1.00 0.00 N ATOM 235 CA GLY A 19 -8.476 0.626 -8.199 1.00 0.00 C ATOM 236 C GLY A 19 -7.555 -0.534 -8.519 1.00 0.00 C ATOM 237 O GLY A 19 -7.917 -1.434 -9.276 1.00 0.00 O ATOM 0 H GLY A 19 -7.486 1.871 -6.834 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.148 0.340 -7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.097 0.843 -9.068 1.00 0.00 H new ATOM 241 N LYS A 20 -6.358 -0.513 -7.942 1.00 0.00 N ATOM 242 CA LYS A 20 -5.380 -1.571 -8.169 1.00 0.00 C ATOM 243 C LYS A 20 -5.807 -2.864 -7.481 1.00 0.00 C ATOM 244 O LYS A 20 -6.814 -2.898 -6.775 1.00 0.00 O ATOM 245 CB LYS A 20 -4.003 -1.139 -7.659 1.00 0.00 C ATOM 246 CG LYS A 20 -3.177 -0.395 -8.693 1.00 0.00 C ATOM 247 CD LYS A 20 -2.526 -1.351 -9.679 1.00 0.00 C ATOM 248 CE LYS A 20 -1.151 -1.793 -9.203 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.510 -2.739 -10.158 1.00 0.00 N ATOM 0 H LYS A 20 -6.042 0.225 -7.313 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.322 -1.754 -9.242 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.132 -0.503 -6.784 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.452 -2.021 -7.333 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.813 0.307 -9.232 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.407 0.192 -8.192 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.163 -2.225 -9.815 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.437 -0.867 -10.652 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.513 -0.919 -9.075 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.240 -2.268 -8.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.425 -3.016 -9.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.106 -3.585 -10.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.401 -2.277 -11.083 1.00 0.00 H new ATOM 263 N ALA A 21 -5.033 -3.924 -7.691 1.00 0.00 N ATOM 264 CA ALA A 21 -5.330 -5.217 -7.088 1.00 0.00 C ATOM 265 C ALA A 21 -4.050 -5.993 -6.796 1.00 0.00 C ATOM 266 O ALA A 21 -3.098 -5.956 -7.576 1.00 0.00 O ATOM 267 CB ALA A 21 -6.244 -6.026 -7.997 1.00 0.00 C ATOM 0 H ALA A 21 -4.196 -3.912 -8.274 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.841 -5.040 -6.142 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.458 -6.989 -7.534 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.176 -5.483 -8.152 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.754 -6.186 -8.957 1.00 0.00 H new ATOM 273 N PHE A 22 -4.033 -6.695 -5.668 1.00 0.00 N ATOM 274 CA PHE A 22 -2.869 -7.479 -5.272 1.00 0.00 C ATOM 275 C PHE A 22 -3.287 -8.705 -4.467 1.00 0.00 C ATOM 276 O PHE A 22 -3.694 -8.593 -3.311 1.00 0.00 O ATOM 277 CB PHE A 22 -1.905 -6.620 -4.451 1.00 0.00 C ATOM 278 CG PHE A 22 -1.838 -5.190 -4.907 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.951 -4.369 -4.819 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.663 -4.668 -5.423 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.892 -3.053 -5.239 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.599 -3.353 -5.843 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.715 -2.544 -5.750 1.00 0.00 C ATOM 0 H PHE A 22 -4.813 -6.737 -5.012 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.364 -7.816 -6.177 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.210 -6.645 -3.405 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.908 -7.057 -4.503 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.874 -4.761 -4.418 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.213 -5.296 -5.498 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.767 -2.423 -5.167 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.323 -2.958 -6.244 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.667 -1.516 -6.076 1.00 0.00 H new ATOM 293 N ARG A 23 -3.185 -9.876 -5.088 1.00 0.00 N ATOM 294 CA ARG A 23 -3.554 -11.124 -4.430 1.00 0.00 C ATOM 295 C ARG A 23 -2.984 -11.183 -3.016 1.00 0.00 C ATOM 296 O ARG A 23 -3.473 -11.931 -2.169 1.00 0.00 O ATOM 297 CB ARG A 23 -3.054 -12.320 -5.243 1.00 0.00 C ATOM 298 CG ARG A 23 -1.552 -12.316 -5.472 1.00 0.00 C ATOM 299 CD ARG A 23 -1.039 -13.701 -5.834 1.00 0.00 C ATOM 300 NE ARG A 23 -1.482 -14.715 -4.880 1.00 0.00 N ATOM 301 CZ ARG A 23 -1.273 -16.017 -5.041 1.00 0.00 C ATOM 302 NH1 ARG A 23 -0.632 -16.461 -6.113 1.00 0.00 N ATOM 303 NH2 ARG A 23 -1.706 -16.877 -4.129 1.00 0.00 N ATOM 0 H ARG A 23 -2.850 -9.986 -6.045 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.641 -11.164 -4.366 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.332 -13.240 -4.729 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.560 -12.329 -6.208 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.307 -11.616 -6.271 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.047 -11.963 -4.573 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.386 -13.967 -6.833 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.050 -13.687 -5.868 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.979 -14.406 -4.044 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.298 -15.802 -6.817 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.473 -17.461 -6.234 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.200 -16.539 -3.303 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.545 -17.877 -4.253 1.00 0.00 H new ATOM 317 N VAL A 24 -1.948 -10.388 -2.767 1.00 0.00 N ATOM 318 CA VAL A 24 -1.312 -10.349 -1.456 1.00 0.00 C ATOM 319 C VAL A 24 -1.526 -8.999 -0.781 1.00 0.00 C ATOM 320 O VAL A 24 -1.800 -7.999 -1.445 1.00 0.00 O ATOM 321 CB VAL A 24 0.200 -10.626 -1.557 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.466 -11.804 -2.481 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.938 -9.385 -2.035 1.00 0.00 C ATOM 0 H VAL A 24 -1.531 -9.762 -3.456 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.778 -11.130 -0.855 1.00 0.00 H new ATOM 0 HB VAL A 24 0.572 -10.882 -0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.539 -11.985 -2.540 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.031 -12.692 -2.090 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.080 -11.580 -3.476 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.005 -9.599 -2.101 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.565 -9.096 -3.017 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.774 -8.570 -1.330 1.00 0.00 H new ATOM 333 N SER A 25 -1.399 -8.977 0.541 1.00 0.00 N ATOM 334 CA SER A 25 -1.582 -7.750 1.307 1.00 0.00 C ATOM 335 C SER A 25 -0.327 -6.884 1.253 1.00 0.00 C ATOM 336 O SER A 25 -0.403 -5.674 1.037 1.00 0.00 O ATOM 337 CB SER A 25 -1.927 -8.078 2.761 1.00 0.00 C ATOM 338 OG SER A 25 -1.905 -6.911 3.566 1.00 0.00 O ATOM 0 H SER A 25 -1.170 -9.796 1.105 1.00 0.00 H new ATOM 0 HA SER A 25 -2.407 -7.193 0.862 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.914 -8.538 2.809 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.216 -8.806 3.151 1.00 0.00 H new ATOM 0 HG SER A 25 -2.130 -7.147 4.490 1.00 0.00 H new ATOM 344 N SER A 26 0.827 -7.512 1.451 1.00 0.00 N ATOM 345 CA SER A 26 2.099 -6.800 1.428 1.00 0.00 C ATOM 346 C SER A 26 2.179 -5.868 0.223 1.00 0.00 C ATOM 347 O SER A 26 2.033 -4.652 0.352 1.00 0.00 O ATOM 348 CB SER A 26 3.263 -7.792 1.399 1.00 0.00 C ATOM 349 OG SER A 26 4.473 -7.148 1.037 1.00 0.00 O ATOM 0 H SER A 26 0.907 -8.513 1.629 1.00 0.00 H new ATOM 0 HA SER A 26 2.167 -6.199 2.335 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.374 -8.256 2.379 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.046 -8.591 0.690 1.00 0.00 H new ATOM 0 HG SER A 26 5.202 -7.803 1.027 1.00 0.00 H new ATOM 355 N HIS A 27 2.412 -6.448 -0.951 1.00 0.00 N ATOM 356 CA HIS A 27 2.511 -5.671 -2.181 1.00 0.00 C ATOM 357 C HIS A 27 1.530 -4.502 -2.166 1.00 0.00 C ATOM 358 O HIS A 27 1.918 -3.350 -2.361 1.00 0.00 O ATOM 359 CB HIS A 27 2.242 -6.561 -3.395 1.00 0.00 C ATOM 360 CG HIS A 27 3.408 -7.421 -3.776 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.578 -7.940 -5.042 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.466 -7.851 -3.050 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.689 -8.654 -5.078 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.247 -8.615 -3.881 1.00 0.00 N ATOM 0 H HIS A 27 2.536 -7.453 -1.076 1.00 0.00 H new ATOM 0 HA HIS A 27 3.523 -5.273 -2.249 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.384 -7.199 -3.185 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.972 -5.932 -4.244 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.660 -7.633 -2.010 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.075 -9.180 -5.939 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.117 -9.078 -3.617 1.00 0.00 H new ATOM 372 N LEU A 28 0.258 -4.807 -1.935 1.00 0.00 N ATOM 373 CA LEU A 28 -0.779 -3.782 -1.895 1.00 0.00 C ATOM 374 C LEU A 28 -0.414 -2.675 -0.911 1.00 0.00 C ATOM 375 O LEU A 28 -0.658 -1.496 -1.168 1.00 0.00 O ATOM 376 CB LEU A 28 -2.122 -4.402 -1.506 1.00 0.00 C ATOM 377 CG LEU A 28 -3.207 -3.425 -1.053 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.517 -2.423 -2.155 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.466 -4.176 -0.644 1.00 0.00 C ATOM 0 H LEU A 28 -0.080 -5.756 -1.773 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.861 -3.346 -2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.501 -4.964 -2.360 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.949 -5.119 -0.704 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.837 -2.878 -0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.291 -1.736 -1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.616 -1.861 -2.400 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.866 -2.953 -3.041 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.227 -3.464 -0.325 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.839 -4.750 -1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.235 -4.853 0.178 1.00 0.00 H new ATOM 391 N VAL A 29 0.175 -3.063 0.216 1.00 0.00 N ATOM 392 CA VAL A 29 0.579 -2.103 1.237 1.00 0.00 C ATOM 393 C VAL A 29 1.620 -1.130 0.696 1.00 0.00 C ATOM 394 O VAL A 29 1.439 0.086 0.761 1.00 0.00 O ATOM 395 CB VAL A 29 1.151 -2.812 2.479 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.643 -1.794 3.496 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.107 -3.732 3.095 1.00 0.00 C ATOM 0 H VAL A 29 0.383 -4.035 0.445 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.316 -1.550 1.523 1.00 0.00 H new ATOM 0 HB VAL A 29 2.001 -3.420 2.170 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.044 -2.314 4.366 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.425 -1.181 3.048 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.814 -1.157 3.804 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.528 -4.225 3.971 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.764 -3.147 3.391 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.192 -4.484 2.365 1.00 0.00 H new ATOM 407 N GLN A 30 2.709 -1.673 0.162 1.00 0.00 N ATOM 408 CA GLN A 30 3.780 -0.852 -0.390 1.00 0.00 C ATOM 409 C GLN A 30 3.255 0.051 -1.501 1.00 0.00 C ATOM 410 O GLN A 30 3.807 1.121 -1.758 1.00 0.00 O ATOM 411 CB GLN A 30 4.906 -1.738 -0.925 1.00 0.00 C ATOM 412 CG GLN A 30 5.551 -2.612 0.139 1.00 0.00 C ATOM 413 CD GLN A 30 5.865 -1.848 1.410 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.985 -1.373 1.602 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.876 -1.724 2.287 1.00 0.00 N ATOM 0 H GLN A 30 2.873 -2.678 0.100 1.00 0.00 H new ATOM 0 HA GLN A 30 4.172 -0.223 0.410 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.511 -2.375 -1.716 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.671 -1.106 -1.377 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.885 -3.443 0.374 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.470 -3.043 -0.258 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.963 -2.133 2.088 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.029 -1.219 3.160 1.00 0.00 H new ATOM 424 N HIS A 31 2.186 -0.388 -2.159 1.00 0.00 N ATOM 425 CA HIS A 31 1.587 0.381 -3.244 1.00 0.00 C ATOM 426 C HIS A 31 0.689 1.486 -2.695 1.00 0.00 C ATOM 427 O HIS A 31 0.414 2.473 -3.377 1.00 0.00 O ATOM 428 CB HIS A 31 0.781 -0.537 -4.163 1.00 0.00 C ATOM 429 CG HIS A 31 -0.347 0.156 -4.863 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.187 0.847 -6.046 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.657 0.261 -4.541 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.351 1.349 -6.420 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.259 1.007 -5.525 1.00 0.00 N ATOM 0 H HIS A 31 1.717 -1.272 -1.960 1.00 0.00 H new ATOM 0 HA HIS A 31 2.391 0.842 -3.817 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.449 -0.969 -4.908 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.380 -1.364 -3.576 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.692 0.954 -6.553 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.139 -0.163 -3.672 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.529 1.939 -7.307 1.00 0.00 H new ATOM 441 N HIS A 32 0.234 1.312 -1.458 1.00 0.00 N ATOM 442 CA HIS A 32 -0.633 2.294 -0.817 1.00 0.00 C ATOM 443 C HIS A 32 0.138 3.569 -0.491 1.00 0.00 C ATOM 444 O HIS A 32 -0.424 4.529 0.036 1.00 0.00 O ATOM 445 CB HIS A 32 -1.243 1.713 0.458 1.00 0.00 C ATOM 446 CG HIS A 32 -2.528 0.978 0.227 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.556 1.482 -0.542 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.948 -0.232 0.666 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.553 0.616 -0.563 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.209 -0.433 0.162 1.00 0.00 N ATOM 0 H HIS A 32 0.451 0.500 -0.880 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.434 2.543 -1.513 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.524 1.035 0.919 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.419 2.521 1.168 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.394 -0.912 1.296 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.490 0.744 -1.084 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.787 -1.258 0.322 1.00 0.00 H new ATOM 458 N SER A 33 1.430 3.571 -0.806 1.00 0.00 N ATOM 459 CA SER A 33 2.280 4.726 -0.541 1.00 0.00 C ATOM 460 C SER A 33 2.773 5.347 -1.845 1.00 0.00 C ATOM 461 O SER A 33 3.616 6.244 -1.838 1.00 0.00 O ATOM 462 CB SER A 33 3.472 4.320 0.327 1.00 0.00 C ATOM 463 OG SER A 33 3.043 3.820 1.581 1.00 0.00 O ATOM 0 H SER A 33 1.911 2.786 -1.245 1.00 0.00 H new ATOM 0 HA SER A 33 1.687 5.468 -0.006 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.060 3.561 -0.189 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.125 5.180 0.479 1.00 0.00 H new ATOM 0 HG SER A 33 3.824 3.566 2.116 1.00 0.00 H new ATOM 469 N VAL A 34 2.240 4.863 -2.962 1.00 0.00 N ATOM 470 CA VAL A 34 2.624 5.370 -4.274 1.00 0.00 C ATOM 471 C VAL A 34 1.838 6.627 -4.629 1.00 0.00 C ATOM 472 O VAL A 34 2.312 7.476 -5.385 1.00 0.00 O ATOM 473 CB VAL A 34 2.403 4.312 -5.372 1.00 0.00 C ATOM 474 CG1 VAL A 34 3.061 2.996 -4.985 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.917 4.119 -5.633 1.00 0.00 C ATOM 0 H VAL A 34 1.541 4.120 -2.985 1.00 0.00 H new ATOM 0 HA VAL A 34 3.686 5.612 -4.221 1.00 0.00 H new ATOM 0 HB VAL A 34 2.867 4.665 -6.293 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.895 2.261 -5.772 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.132 3.150 -4.853 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.629 2.633 -4.052 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.779 3.368 -6.411 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.427 3.787 -4.718 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.479 5.063 -5.957 1.00 0.00 H new ATOM 485 N HIS A 35 0.633 6.739 -4.080 1.00 0.00 N ATOM 486 CA HIS A 35 -0.220 7.894 -4.338 1.00 0.00 C ATOM 487 C HIS A 35 0.113 9.039 -3.386 1.00 0.00 C ATOM 488 O HIS A 35 -0.749 9.850 -3.049 1.00 0.00 O ATOM 489 CB HIS A 35 -1.693 7.509 -4.194 1.00 0.00 C ATOM 490 CG HIS A 35 -2.012 6.151 -4.739 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.915 5.835 -6.078 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.427 5.022 -4.117 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.259 4.572 -6.256 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.574 4.056 -5.082 1.00 0.00 N ATOM 0 H HIS A 35 0.225 6.045 -3.454 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.037 8.228 -5.359 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.968 7.542 -3.140 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.306 8.251 -4.706 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.623 6.476 -6.816 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.609 4.903 -3.059 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.279 4.050 -7.201 1.00 0.00 H new ATOM 502 N SER A 36 1.369 9.098 -2.955 1.00 0.00 N ATOM 503 CA SER A 36 1.815 10.141 -2.039 1.00 0.00 C ATOM 504 C SER A 36 3.052 10.850 -2.583 1.00 0.00 C ATOM 505 O SER A 36 4.099 10.234 -2.778 1.00 0.00 O ATOM 506 CB SER A 36 2.120 9.544 -0.663 1.00 0.00 C ATOM 507 OG SER A 36 2.992 8.433 -0.771 1.00 0.00 O ATOM 0 H SER A 36 2.096 8.436 -3.226 1.00 0.00 H new ATOM 0 HA SER A 36 1.012 10.872 -1.941 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.572 10.304 -0.025 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.191 9.236 -0.183 1.00 0.00 H new ATOM 0 HG SER A 36 2.596 7.763 -1.367 1.00 0.00 H new ATOM 513 N GLY A 37 2.921 12.150 -2.826 1.00 0.00 N ATOM 514 CA GLY A 37 4.034 12.923 -3.346 1.00 0.00 C ATOM 515 C GLY A 37 3.742 14.410 -3.380 1.00 0.00 C ATOM 516 O GLY A 37 4.032 15.128 -2.424 1.00 0.00 O ATOM 0 H GLY A 37 2.064 12.682 -2.672 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.916 12.743 -2.731 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.272 12.580 -4.353 1.00 0.00 H new ATOM 520 N GLU A 38 3.167 14.873 -4.486 1.00 0.00 N ATOM 521 CA GLU A 38 2.838 16.286 -4.641 1.00 0.00 C ATOM 522 C GLU A 38 1.430 16.576 -4.129 1.00 0.00 C ATOM 523 O GLU A 38 0.474 15.888 -4.487 1.00 0.00 O ATOM 524 CB GLU A 38 2.955 16.701 -6.109 1.00 0.00 C ATOM 525 CG GLU A 38 4.383 16.712 -6.627 1.00 0.00 C ATOM 526 CD GLU A 38 5.117 17.995 -6.289 1.00 0.00 C ATOM 527 OE1 GLU A 38 4.473 19.065 -6.292 1.00 0.00 O ATOM 528 OE2 GLU A 38 6.335 17.929 -6.023 1.00 0.00 O ATOM 0 H GLU A 38 2.920 14.291 -5.287 1.00 0.00 H new ATOM 0 HA GLU A 38 3.547 16.865 -4.050 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.362 16.020 -6.719 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.525 17.695 -6.232 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.925 15.866 -6.205 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.374 16.577 -7.709 1.00 0.00 H new ATOM 535 N ARG A 39 1.311 17.599 -3.289 1.00 0.00 N ATOM 536 CA ARG A 39 0.022 17.979 -2.726 1.00 0.00 C ATOM 537 C ARG A 39 -0.807 18.757 -3.744 1.00 0.00 C ATOM 538 O ARG A 39 -0.303 19.622 -4.461 1.00 0.00 O ATOM 539 CB ARG A 39 0.220 18.820 -1.464 1.00 0.00 C ATOM 540 CG ARG A 39 0.424 17.992 -0.206 1.00 0.00 C ATOM 541 CD ARG A 39 0.779 18.867 0.986 1.00 0.00 C ATOM 542 NE ARG A 39 -0.409 19.375 1.666 1.00 0.00 N ATOM 543 CZ ARG A 39 -1.064 18.700 2.604 1.00 0.00 C ATOM 544 NH1 ARG A 39 -0.648 17.496 2.972 1.00 0.00 N ATOM 545 NH2 ARG A 39 -2.138 19.229 3.177 1.00 0.00 N ATOM 0 H ARG A 39 2.092 18.179 -2.984 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.515 17.067 -2.465 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.082 19.472 -1.604 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.648 19.465 -1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.484 17.430 0.012 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.218 17.264 -0.373 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.382 18.293 1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.391 19.705 0.651 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.755 20.299 1.407 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.177 17.086 2.535 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.153 16.980 3.693 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.461 20.155 2.897 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.640 18.709 3.897 1.00 0.00 H new ATOM 559 N PRO A 40 -2.110 18.444 -3.810 1.00 0.00 N ATOM 560 CA PRO A 40 -3.036 19.102 -4.736 1.00 0.00 C ATOM 561 C PRO A 40 -3.304 20.554 -4.354 1.00 0.00 C ATOM 562 O PRO A 40 -2.886 21.013 -3.291 1.00 0.00 O ATOM 563 CB PRO A 40 -4.315 18.271 -4.609 1.00 0.00 C ATOM 564 CG PRO A 40 -4.239 17.664 -3.250 1.00 0.00 C ATOM 565 CD PRO A 40 -2.779 17.424 -2.985 1.00 0.00 C ATOM 0 HA PRO A 40 -2.637 19.144 -5.750 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -5.204 18.893 -4.716 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.368 17.505 -5.382 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.667 18.330 -2.501 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.802 16.732 -3.207 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.538 17.541 -1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.479 16.416 -3.271 1.00 0.00 H new ATOM 573 N SER A 41 -4.005 21.271 -5.227 1.00 0.00 N ATOM 574 CA SER A 41 -4.326 22.672 -4.982 1.00 0.00 C ATOM 575 C SER A 41 -5.813 22.846 -4.691 1.00 0.00 C ATOM 576 O SER A 41 -6.654 22.150 -5.259 1.00 0.00 O ATOM 577 CB SER A 41 -3.926 23.527 -6.186 1.00 0.00 C ATOM 578 OG SER A 41 -3.661 24.864 -5.797 1.00 0.00 O ATOM 0 H SER A 41 -4.361 20.905 -6.110 1.00 0.00 H new ATOM 0 HA SER A 41 -3.762 23.001 -4.109 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.042 23.101 -6.661 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.725 23.512 -6.928 1.00 0.00 H new ATOM 0 HG SER A 41 -3.406 25.389 -6.584 1.00 0.00 H new ATOM 584 N GLY A 42 -6.131 23.782 -3.802 1.00 0.00 N ATOM 585 CA GLY A 42 -7.517 24.032 -3.450 1.00 0.00 C ATOM 586 C GLY A 42 -7.804 23.751 -1.989 1.00 0.00 C ATOM 587 O GLY A 42 -7.144 22.931 -1.351 1.00 0.00 O ATOM 0 H GLY A 42 -5.453 24.372 -3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.763 25.070 -3.672 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.164 23.411 -4.070 1.00 0.00 H new ATOM 591 N PRO A 43 -8.810 24.444 -1.436 1.00 0.00 N ATOM 592 CA PRO A 43 -9.205 24.283 -0.033 1.00 0.00 C ATOM 593 C PRO A 43 -9.860 22.932 0.233 1.00 0.00 C ATOM 594 O PRO A 43 -11.029 22.723 -0.090 1.00 0.00 O ATOM 595 CB PRO A 43 -10.211 25.416 0.184 1.00 0.00 C ATOM 596 CG PRO A 43 -10.762 25.699 -1.171 1.00 0.00 C ATOM 597 CD PRO A 43 -9.640 25.438 -2.137 1.00 0.00 C ATOM 0 HA PRO A 43 -8.348 24.321 0.639 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.998 25.119 0.877 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.729 26.297 0.607 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.618 25.060 -1.385 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.108 26.730 -1.244 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.010 25.054 -3.088 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.079 26.347 -2.357 1.00 0.00 H new ATOM 605 N SER A 44 -9.098 22.017 0.825 1.00 0.00 N ATOM 606 CA SER A 44 -9.603 20.684 1.131 1.00 0.00 C ATOM 607 C SER A 44 -10.324 20.673 2.476 1.00 0.00 C ATOM 608 O SER A 44 -10.161 19.748 3.272 1.00 0.00 O ATOM 609 CB SER A 44 -8.456 19.672 1.146 1.00 0.00 C ATOM 610 OG SER A 44 -8.222 19.148 -0.149 1.00 0.00 O ATOM 0 H SER A 44 -8.129 22.175 1.102 1.00 0.00 H new ATOM 0 HA SER A 44 -10.314 20.404 0.354 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.550 20.150 1.518 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.692 18.860 1.833 1.00 0.00 H new ATOM 0 HG SER A 44 -7.483 18.505 -0.113 1.00 0.00 H new ATOM 616 N SER A 45 -11.122 21.707 2.721 1.00 0.00 N ATOM 617 CA SER A 45 -11.866 21.819 3.971 1.00 0.00 C ATOM 618 C SER A 45 -10.997 21.416 5.158 1.00 0.00 C ATOM 619 O SER A 45 -11.449 20.716 6.063 1.00 0.00 O ATOM 620 CB SER A 45 -13.120 20.945 3.922 1.00 0.00 C ATOM 621 OG SER A 45 -14.155 21.578 3.189 1.00 0.00 O ATOM 0 H SER A 45 -11.270 22.479 2.071 1.00 0.00 H new ATOM 0 HA SER A 45 -12.162 22.860 4.097 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.880 19.985 3.464 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.462 20.738 4.936 1.00 0.00 H new ATOM 0 HG SER A 45 -14.945 20.998 3.171 1.00 0.00 H new ATOM 627 N GLY A 46 -9.745 21.864 5.147 1.00 0.00 N ATOM 628 CA GLY A 46 -8.831 21.541 6.227 1.00 0.00 C ATOM 629 C GLY A 46 -7.420 21.287 5.736 1.00 0.00 C ATOM 630 O GLY A 46 -7.096 20.146 5.410 1.00 0.00 O ATOM 0 H GLY A 46 -9.347 22.445 4.409 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.820 22.360 6.947 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.193 20.658 6.754 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 201 -3.655 2.532 -5.421 1.00 0.00 ZN