USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 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 Set 1.1: A 26 SER OG : rot 180:sc= -0.0175 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.0315 X(o=-0.049,f=-0.017) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 20:sc= 0.19 USER MOD Single : A 8 THR OG1 : rot -5:sc= 0.674! 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+ 168:sc= 0 (180deg=-0.0455) USER MOD Single : A 16 GLN : amide:sc= 0.572 K(o=0.57,f=0) 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 30 GLN : amide:sc= -1.23 K(o=-1.2,f=-0.32) USER MOD Single : A 32 HIS : no HD1:sc= -0.817 K(o=-0.82,f=-1.8) USER MOD Single : A 33 SER OG : rot -37:sc= 0.81 USER MOD Single : A 36 SER OG : rot 55:sc= 0.81 USER MOD Single : A 41 SER OG : rot 180:sc= 0.00203 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 0.725 -9.763 -25.887 1.00 0.00 N ATOM 2 CA GLY A 1 1.494 -9.567 -24.672 1.00 0.00 C ATOM 3 C GLY A 1 0.797 -10.127 -23.448 1.00 0.00 C ATOM 4 O GLY A 1 -0.105 -9.496 -22.896 1.00 0.00 O ATOM 0 H1 GLY A 1 1.244 -9.363 -26.695 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.574 -10.780 -26.042 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.195 -9.286 -25.796 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.468 -10.044 -24.781 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.675 -8.502 -24.528 1.00 0.00 H new ATOM 8 N SER A 2 1.214 -11.315 -23.023 1.00 0.00 N ATOM 9 CA SER A 2 0.619 -11.963 -21.860 1.00 0.00 C ATOM 10 C SER A 2 1.410 -13.207 -21.467 1.00 0.00 C ATOM 11 O SER A 2 2.083 -13.816 -22.299 1.00 0.00 O ATOM 12 CB SER A 2 -0.836 -12.339 -22.147 1.00 0.00 C ATOM 13 OG SER A 2 -0.914 -13.369 -23.117 1.00 0.00 O ATOM 0 H SER A 2 1.962 -11.849 -23.467 1.00 0.00 H new ATOM 0 HA SER A 2 0.647 -11.258 -21.029 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.319 -12.665 -21.226 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.379 -11.462 -22.499 1.00 0.00 H new ATOM 0 HG SER A 2 -1.854 -13.593 -23.282 1.00 0.00 H new ATOM 19 N SER A 3 1.323 -13.579 -20.194 1.00 0.00 N ATOM 20 CA SER A 3 2.033 -14.748 -19.689 1.00 0.00 C ATOM 21 C SER A 3 1.668 -15.994 -20.490 1.00 0.00 C ATOM 22 O SER A 3 2.528 -16.629 -21.099 1.00 0.00 O ATOM 23 CB SER A 3 1.711 -14.967 -18.210 1.00 0.00 C ATOM 24 OG SER A 3 2.425 -14.055 -17.392 1.00 0.00 O ATOM 0 H SER A 3 0.768 -13.088 -19.493 1.00 0.00 H new ATOM 0 HA SER A 3 3.102 -14.567 -19.798 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.640 -14.846 -18.046 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.964 -15.989 -17.927 1.00 0.00 H new ATOM 0 HG SER A 3 2.201 -14.214 -16.451 1.00 0.00 H new ATOM 30 N GLY A 4 0.383 -16.337 -20.485 1.00 0.00 N ATOM 31 CA GLY A 4 -0.075 -17.506 -21.214 1.00 0.00 C ATOM 32 C GLY A 4 -0.883 -18.450 -20.347 1.00 0.00 C ATOM 33 O GLY A 4 -0.611 -19.650 -20.303 1.00 0.00 O ATOM 0 H GLY A 4 -0.348 -15.827 -19.990 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.682 -17.187 -22.062 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.786 -18.037 -21.620 1.00 0.00 H new ATOM 37 N SER A 5 -1.879 -17.908 -19.653 1.00 0.00 N ATOM 38 CA SER A 5 -2.726 -18.710 -18.778 1.00 0.00 C ATOM 39 C SER A 5 -4.195 -18.336 -18.951 1.00 0.00 C ATOM 40 O SER A 5 -4.518 -17.272 -19.479 1.00 0.00 O ATOM 41 CB SER A 5 -2.309 -18.523 -17.318 1.00 0.00 C ATOM 42 OG SER A 5 -2.790 -19.584 -16.510 1.00 0.00 O ATOM 0 H SER A 5 -2.119 -16.917 -19.680 1.00 0.00 H new ATOM 0 HA SER A 5 -2.601 -19.757 -19.053 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.222 -18.474 -17.250 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.695 -17.574 -16.945 1.00 0.00 H new ATOM 0 HG SER A 5 -2.509 -19.442 -15.582 1.00 0.00 H new ATOM 48 N SER A 6 -5.081 -19.220 -18.504 1.00 0.00 N ATOM 49 CA SER A 6 -6.516 -18.986 -18.613 1.00 0.00 C ATOM 50 C SER A 6 -7.161 -18.913 -17.232 1.00 0.00 C ATOM 51 O SER A 6 -6.969 -19.796 -16.397 1.00 0.00 O ATOM 52 CB SER A 6 -7.174 -20.094 -19.437 1.00 0.00 C ATOM 53 OG SER A 6 -7.108 -21.339 -18.764 1.00 0.00 O ATOM 0 H SER A 6 -4.830 -20.105 -18.063 1.00 0.00 H new ATOM 0 HA SER A 6 -6.666 -18.031 -19.116 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.215 -19.837 -19.631 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.679 -20.174 -20.405 1.00 0.00 H new ATOM 0 HG SER A 6 -6.946 -21.187 -17.810 1.00 0.00 H new ATOM 59 N GLY A 7 -7.927 -17.852 -16.998 1.00 0.00 N ATOM 60 CA GLY A 7 -8.589 -17.682 -15.718 1.00 0.00 C ATOM 61 C GLY A 7 -7.612 -17.402 -14.593 1.00 0.00 C ATOM 62 O GLY A 7 -7.266 -18.298 -13.823 1.00 0.00 O ATOM 0 H GLY A 7 -8.101 -17.107 -17.672 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.303 -16.861 -15.788 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.159 -18.581 -15.485 1.00 0.00 H new ATOM 66 N THR A 8 -7.164 -16.154 -14.498 1.00 0.00 N ATOM 67 CA THR A 8 -6.219 -15.758 -13.462 1.00 0.00 C ATOM 68 C THR A 8 -6.935 -15.467 -12.147 1.00 0.00 C ATOM 69 O THR A 8 -6.299 -15.190 -11.131 1.00 0.00 O ATOM 70 CB THR A 8 -5.414 -14.514 -13.881 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.632 -14.041 -12.778 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.339 -13.407 -14.364 1.00 0.00 C ATOM 0 H THR A 8 -7.441 -15.400 -15.127 1.00 0.00 H new ATOM 0 HA THR A 8 -5.534 -16.594 -13.323 1.00 0.00 H new ATOM 0 HB THR A 8 -4.753 -14.797 -14.700 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.844 -14.566 -11.978 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.747 -12.539 -14.654 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.911 -13.760 -15.222 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.023 -13.128 -13.562 1.00 0.00 H new ATOM 80 N GLY A 9 -8.263 -15.532 -12.175 1.00 0.00 N ATOM 81 CA GLY A 9 -9.042 -15.273 -10.978 1.00 0.00 C ATOM 82 C GLY A 9 -8.955 -13.827 -10.531 1.00 0.00 C ATOM 83 O GLY A 9 -8.039 -13.105 -10.922 1.00 0.00 O ATOM 0 H GLY A 9 -8.812 -15.759 -13.004 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.085 -15.530 -11.164 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.693 -15.920 -10.174 1.00 0.00 H new ATOM 87 N GLU A 10 -9.911 -13.405 -9.709 1.00 0.00 N ATOM 88 CA GLU A 10 -9.938 -12.035 -9.210 1.00 0.00 C ATOM 89 C GLU A 10 -9.331 -11.953 -7.813 1.00 0.00 C ATOM 90 O GLU A 10 -9.652 -12.755 -6.936 1.00 0.00 O ATOM 91 CB GLU A 10 -11.374 -11.506 -9.187 1.00 0.00 C ATOM 92 CG GLU A 10 -12.004 -11.395 -10.565 1.00 0.00 C ATOM 93 CD GLU A 10 -12.215 -12.747 -11.220 1.00 0.00 C ATOM 94 OE1 GLU A 10 -12.512 -13.719 -10.494 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.083 -12.832 -12.459 1.00 0.00 O ATOM 0 H GLU A 10 -10.676 -13.991 -9.375 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.342 -11.418 -9.882 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.985 -12.164 -8.569 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.383 -10.525 -8.712 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.962 -10.882 -10.482 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.368 -10.781 -11.203 1.00 0.00 H new ATOM 102 N LYS A 11 -8.452 -10.977 -7.612 1.00 0.00 N ATOM 103 CA LYS A 11 -7.800 -10.787 -6.322 1.00 0.00 C ATOM 104 C LYS A 11 -8.800 -10.320 -5.270 1.00 0.00 C ATOM 105 O LYS A 11 -9.723 -9.556 -5.552 1.00 0.00 O ATOM 106 CB LYS A 11 -6.663 -9.770 -6.447 1.00 0.00 C ATOM 107 CG LYS A 11 -5.522 -10.238 -7.334 1.00 0.00 C ATOM 108 CD LYS A 11 -4.722 -9.067 -7.879 1.00 0.00 C ATOM 109 CE LYS A 11 -3.587 -9.537 -8.776 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.016 -9.651 -10.198 1.00 0.00 N ATOM 0 H LYS A 11 -8.175 -10.305 -8.327 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.389 -11.746 -6.006 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.063 -8.838 -6.846 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.273 -9.550 -5.453 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.864 -10.896 -6.766 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.921 -10.824 -8.162 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.381 -8.405 -8.441 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.316 -8.486 -7.051 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.753 -8.839 -8.703 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.225 -10.504 -8.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.215 -9.974 -10.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.795 -10.336 -10.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.338 -8.723 -10.539 1.00 0.00 H new ATOM 124 N PRO A 12 -8.614 -10.788 -4.027 1.00 0.00 N ATOM 125 CA PRO A 12 -9.490 -10.430 -2.907 1.00 0.00 C ATOM 126 C PRO A 12 -9.328 -8.972 -2.488 1.00 0.00 C ATOM 127 O PRO A 12 -10.295 -8.317 -2.099 1.00 0.00 O ATOM 128 CB PRO A 12 -9.030 -11.363 -1.784 1.00 0.00 C ATOM 129 CG PRO A 12 -7.614 -11.687 -2.117 1.00 0.00 C ATOM 130 CD PRO A 12 -7.535 -11.703 -3.618 1.00 0.00 C ATOM 0 HA PRO A 12 -10.544 -10.537 -3.164 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.107 -10.879 -0.811 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.643 -12.263 -1.741 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.935 -10.944 -1.698 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.326 -12.652 -1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.563 -11.361 -3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.686 -12.706 -4.018 1.00 0.00 H new ATOM 138 N TYR A 13 -8.101 -8.471 -2.570 1.00 0.00 N ATOM 139 CA TYR A 13 -7.812 -7.091 -2.197 1.00 0.00 C ATOM 140 C TYR A 13 -7.771 -6.192 -3.428 1.00 0.00 C ATOM 141 O TYR A 13 -7.404 -6.628 -4.519 1.00 0.00 O ATOM 142 CB TYR A 13 -6.481 -7.011 -1.448 1.00 0.00 C ATOM 143 CG TYR A 13 -6.198 -8.220 -0.585 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.218 -8.852 0.116 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.910 -8.730 -0.470 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.963 -9.956 0.906 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.647 -9.834 0.318 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.677 -10.443 1.004 1.00 0.00 C ATOM 149 OH TYR A 13 -5.420 -11.543 1.790 1.00 0.00 O ATOM 0 H TYR A 13 -7.290 -9.000 -2.891 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.611 -6.743 -1.542 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.674 -6.894 -2.171 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.479 -6.119 -0.821 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.227 -8.474 0.042 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.101 -8.255 -1.006 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.767 -10.435 1.444 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.641 -10.218 0.396 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.465 -11.758 1.749 1.00 0.00 H new ATOM 159 N LYS A 14 -8.150 -4.931 -3.245 1.00 0.00 N ATOM 160 CA LYS A 14 -8.156 -3.967 -4.338 1.00 0.00 C ATOM 161 C LYS A 14 -8.165 -2.538 -3.803 1.00 0.00 C ATOM 162 O LYS A 14 -8.942 -2.205 -2.907 1.00 0.00 O ATOM 163 CB LYS A 14 -9.372 -4.193 -5.239 1.00 0.00 C ATOM 164 CG LYS A 14 -9.570 -3.104 -6.279 1.00 0.00 C ATOM 165 CD LYS A 14 -11.038 -2.927 -6.629 1.00 0.00 C ATOM 166 CE LYS A 14 -11.212 -2.355 -8.028 1.00 0.00 C ATOM 167 NZ LYS A 14 -10.950 -3.375 -9.081 1.00 0.00 N ATOM 0 H LYS A 14 -8.457 -4.553 -2.349 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.247 -4.112 -4.922 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.265 -5.152 -5.746 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.266 -4.258 -4.619 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.169 -2.163 -5.903 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.008 -3.353 -7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.548 -3.888 -6.562 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.509 -2.265 -5.903 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.226 -1.970 -8.139 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.534 -1.512 -8.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.272 -3.014 -10.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.930 -3.575 -9.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.465 -4.249 -8.853 1.00 0.00 H new ATOM 181 N CYS A 15 -7.299 -1.698 -4.359 1.00 0.00 N ATOM 182 CA CYS A 15 -7.208 -0.304 -3.939 1.00 0.00 C ATOM 183 C CYS A 15 -8.528 0.423 -4.177 1.00 0.00 C ATOM 184 O CYS A 15 -9.444 -0.119 -4.796 1.00 0.00 O ATOM 185 CB CYS A 15 -6.080 0.404 -4.692 1.00 0.00 C ATOM 186 SG CYS A 15 -5.244 1.704 -3.727 1.00 0.00 S ATOM 0 H CYS A 15 -6.650 -1.958 -5.102 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.991 -0.285 -2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.342 -0.337 -5.000 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.486 0.846 -5.602 1.00 0.00 H new ATOM 191 N GLN A 16 -8.618 1.653 -3.681 1.00 0.00 N ATOM 192 CA GLN A 16 -9.826 2.454 -3.839 1.00 0.00 C ATOM 193 C GLN A 16 -9.516 3.775 -4.535 1.00 0.00 C ATOM 194 O GLN A 16 -10.343 4.307 -5.276 1.00 0.00 O ATOM 195 CB GLN A 16 -10.469 2.720 -2.477 1.00 0.00 C ATOM 196 CG GLN A 16 -10.653 1.467 -1.636 1.00 0.00 C ATOM 197 CD GLN A 16 -11.917 0.708 -1.990 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.948 0.856 -1.332 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.845 -0.110 -3.033 1.00 0.00 N ATOM 0 H GLN A 16 -7.869 2.116 -3.167 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.525 1.893 -4.459 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.852 3.430 -1.926 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.440 3.192 -2.629 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.791 0.813 -1.771 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.682 1.742 -0.582 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.970 -0.202 -3.550 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.664 -0.647 -3.318 1.00 0.00 H new ATOM 208 N VAL A 17 -8.319 4.299 -4.293 1.00 0.00 N ATOM 209 CA VAL A 17 -7.899 5.558 -4.897 1.00 0.00 C ATOM 210 C VAL A 17 -7.663 5.397 -6.395 1.00 0.00 C ATOM 211 O VAL A 17 -8.020 6.269 -7.188 1.00 0.00 O ATOM 212 CB VAL A 17 -6.613 6.094 -4.241 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.871 6.473 -2.790 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.496 5.066 -4.341 1.00 0.00 C ATOM 0 H VAL A 17 -7.623 3.871 -3.683 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.706 6.272 -4.734 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.300 6.991 -4.776 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.951 6.850 -2.343 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.638 7.246 -2.747 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.209 5.595 -2.239 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.595 5.461 -3.872 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.798 4.150 -3.832 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.294 4.849 -5.390 1.00 0.00 H new ATOM 224 N CYS A 18 -7.060 4.276 -6.776 1.00 0.00 N ATOM 225 CA CYS A 18 -6.776 3.999 -8.179 1.00 0.00 C ATOM 226 C CYS A 18 -7.534 2.763 -8.654 1.00 0.00 C ATOM 227 O CYS A 18 -7.850 2.632 -9.835 1.00 0.00 O ATOM 228 CB CYS A 18 -5.273 3.801 -8.387 1.00 0.00 C ATOM 229 SG CYS A 18 -4.590 2.344 -7.532 1.00 0.00 S ATOM 0 H CYS A 18 -6.758 3.544 -6.132 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.108 4.855 -8.767 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.074 3.709 -9.455 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.749 4.691 -8.040 1.00 0.00 H new ATOM 234 N GLY A 19 -7.823 1.859 -7.723 1.00 0.00 N ATOM 235 CA GLY A 19 -8.541 0.645 -8.065 1.00 0.00 C ATOM 236 C GLY A 19 -7.612 -0.512 -8.372 1.00 0.00 C ATOM 237 O GLY A 19 -8.004 -1.476 -9.030 1.00 0.00 O ATOM 0 H GLY A 19 -7.573 1.946 -6.738 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.198 0.370 -7.239 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.178 0.835 -8.929 1.00 0.00 H new ATOM 241 N LYS A 20 -6.376 -0.418 -7.894 1.00 0.00 N ATOM 242 CA LYS A 20 -5.386 -1.465 -8.121 1.00 0.00 C ATOM 243 C LYS A 20 -5.831 -2.780 -7.488 1.00 0.00 C ATOM 244 O LYS A 20 -6.906 -2.862 -6.895 1.00 0.00 O ATOM 245 CB LYS A 20 -4.030 -1.045 -7.550 1.00 0.00 C ATOM 246 CG LYS A 20 -3.150 -0.313 -8.549 1.00 0.00 C ATOM 247 CD LYS A 20 -2.454 -1.280 -9.493 1.00 0.00 C ATOM 248 CE LYS A 20 -1.099 -0.749 -9.935 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.741 -1.215 -11.303 1.00 0.00 N ATOM 0 H LYS A 20 -6.036 0.373 -7.347 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.290 -1.614 -9.197 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.193 -0.404 -6.684 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.504 -1.932 -7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.756 0.386 -9.125 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.404 0.276 -8.015 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.325 -2.243 -8.999 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.082 -1.452 -10.367 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.111 0.341 -9.914 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.334 -1.073 -9.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.189 -0.832 -11.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.704 -2.254 -11.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.457 -0.885 -11.981 1.00 0.00 H new ATOM 263 N ALA A 21 -4.995 -3.806 -7.617 1.00 0.00 N ATOM 264 CA ALA A 21 -5.301 -5.115 -7.055 1.00 0.00 C ATOM 265 C ALA A 21 -4.027 -5.910 -6.791 1.00 0.00 C ATOM 266 O ALA A 21 -3.091 -5.885 -7.590 1.00 0.00 O ATOM 267 CB ALA A 21 -6.224 -5.887 -7.987 1.00 0.00 C ATOM 0 H ALA A 21 -4.101 -3.755 -8.106 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.808 -4.965 -6.102 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.444 -6.863 -7.555 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.152 -5.332 -8.122 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.737 -6.020 -8.953 1.00 0.00 H new ATOM 273 N PHE A 22 -3.998 -6.615 -5.664 1.00 0.00 N ATOM 274 CA PHE A 22 -2.837 -7.416 -5.294 1.00 0.00 C ATOM 275 C PHE A 22 -3.262 -8.666 -4.528 1.00 0.00 C ATOM 276 O PHE A 22 -3.686 -8.586 -3.375 1.00 0.00 O ATOM 277 CB PHE A 22 -1.869 -6.589 -4.446 1.00 0.00 C ATOM 278 CG PHE A 22 -1.730 -5.167 -4.911 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.810 -4.301 -4.864 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.519 -4.697 -5.393 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.685 -2.992 -5.292 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.388 -3.390 -5.822 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.472 -2.536 -5.770 1.00 0.00 C ATOM 0 H PHE A 22 -4.765 -6.648 -4.992 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.333 -7.725 -6.210 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.211 -6.593 -3.411 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.889 -7.065 -4.460 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.760 -4.652 -4.489 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.333 -5.360 -5.434 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.535 -2.327 -5.253 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.561 -3.037 -6.198 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.371 -1.513 -6.102 1.00 0.00 H new ATOM 293 N ARG A 23 -3.144 -9.819 -5.178 1.00 0.00 N ATOM 294 CA ARG A 23 -3.517 -11.086 -4.559 1.00 0.00 C ATOM 295 C ARG A 23 -2.979 -11.174 -3.134 1.00 0.00 C ATOM 296 O ARG A 23 -3.484 -11.943 -2.315 1.00 0.00 O ATOM 297 CB ARG A 23 -2.988 -12.258 -5.389 1.00 0.00 C ATOM 298 CG ARG A 23 -1.486 -12.216 -5.614 1.00 0.00 C ATOM 299 CD ARG A 23 -1.069 -13.117 -6.766 1.00 0.00 C ATOM 300 NE ARG A 23 -1.127 -12.425 -8.050 1.00 0.00 N ATOM 301 CZ ARG A 23 -0.179 -11.602 -8.485 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.895 -11.371 -7.742 1.00 0.00 N ATOM 303 NH2 ARG A 23 -0.303 -11.009 -9.666 1.00 0.00 N ATOM 0 H ARG A 23 -2.793 -9.902 -6.132 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.605 -11.138 -4.522 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.246 -13.192 -4.889 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.492 -12.264 -6.356 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.177 -11.192 -5.822 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.972 -12.526 -4.704 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.055 -13.479 -6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.719 -13.992 -6.796 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.940 -12.582 -8.646 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.995 -11.826 -6.834 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.621 -10.739 -8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.127 -11.185 -10.241 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.426 -10.377 -9.999 1.00 0.00 H new ATOM 317 N VAL A 24 -1.951 -10.382 -2.845 1.00 0.00 N ATOM 318 CA VAL A 24 -1.345 -10.370 -1.519 1.00 0.00 C ATOM 319 C VAL A 24 -1.578 -9.036 -0.820 1.00 0.00 C ATOM 320 O VAL A 24 -1.961 -8.051 -1.452 1.00 0.00 O ATOM 321 CB VAL A 24 0.169 -10.642 -1.591 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.453 -11.857 -2.461 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.905 -9.418 -2.115 1.00 0.00 C ATOM 0 H VAL A 24 -1.521 -9.741 -3.511 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.822 -11.165 -0.946 1.00 0.00 H new ATOM 0 HB VAL A 24 0.531 -10.853 -0.585 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.528 -12.033 -2.500 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.043 -12.731 -2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.078 -11.679 -3.469 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.974 -9.627 -2.159 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.541 -9.174 -3.113 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.728 -8.574 -1.448 1.00 0.00 H new ATOM 333 N SER A 25 -1.344 -9.010 0.488 1.00 0.00 N ATOM 334 CA SER A 25 -1.531 -7.796 1.274 1.00 0.00 C ATOM 335 C SER A 25 -0.271 -6.936 1.255 1.00 0.00 C ATOM 336 O SER A 25 -0.309 -5.767 0.872 1.00 0.00 O ATOM 337 CB SER A 25 -1.900 -8.149 2.716 1.00 0.00 C ATOM 338 OG SER A 25 -2.042 -6.981 3.507 1.00 0.00 O ATOM 0 H SER A 25 -1.025 -9.816 1.026 1.00 0.00 H new ATOM 0 HA SER A 25 -2.345 -7.225 0.827 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.831 -8.716 2.728 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.131 -8.791 3.145 1.00 0.00 H new ATOM 0 HG SER A 25 -2.279 -7.234 4.424 1.00 0.00 H new ATOM 344 N SER A 26 0.846 -7.525 1.672 1.00 0.00 N ATOM 345 CA SER A 26 2.118 -6.814 1.707 1.00 0.00 C ATOM 346 C SER A 26 2.253 -5.883 0.505 1.00 0.00 C ATOM 347 O SER A 26 2.246 -4.660 0.648 1.00 0.00 O ATOM 348 CB SER A 26 3.282 -7.807 1.731 1.00 0.00 C ATOM 349 OG SER A 26 3.225 -8.685 0.620 1.00 0.00 O ATOM 0 H SER A 26 0.895 -8.493 1.990 1.00 0.00 H new ATOM 0 HA SER A 26 2.145 -6.213 2.616 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.227 -7.265 1.722 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.254 -8.383 2.656 1.00 0.00 H new ATOM 0 HG SER A 26 3.980 -9.309 0.657 1.00 0.00 H new ATOM 355 N HIS A 27 2.377 -6.472 -0.680 1.00 0.00 N ATOM 356 CA HIS A 27 2.514 -5.697 -1.908 1.00 0.00 C ATOM 357 C HIS A 27 1.527 -4.534 -1.929 1.00 0.00 C ATOM 358 O HIS A 27 1.922 -3.372 -2.028 1.00 0.00 O ATOM 359 CB HIS A 27 2.293 -6.591 -3.128 1.00 0.00 C ATOM 360 CG HIS A 27 3.442 -7.508 -3.415 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.668 -8.065 -4.656 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.434 -7.962 -2.614 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.748 -8.824 -4.605 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.232 -8.779 -3.377 1.00 0.00 N ATOM 0 H HIS A 27 2.385 -7.483 -0.816 1.00 0.00 H new ATOM 0 HA HIS A 27 3.526 -5.293 -1.942 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.393 -7.187 -2.973 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.113 -5.963 -4.001 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.572 -7.726 -1.569 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.164 -9.386 -5.428 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.063 -9.271 -3.049 1.00 0.00 H new ATOM 372 N LEU A 28 0.241 -4.854 -1.836 1.00 0.00 N ATOM 373 CA LEU A 28 -0.804 -3.836 -1.846 1.00 0.00 C ATOM 374 C LEU A 28 -0.430 -2.664 -0.944 1.00 0.00 C ATOM 375 O LEU A 28 -0.630 -1.503 -1.302 1.00 0.00 O ATOM 376 CB LEU A 28 -2.135 -4.439 -1.392 1.00 0.00 C ATOM 377 CG LEU A 28 -3.217 -3.441 -0.978 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.444 -2.414 -2.077 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.513 -4.167 -0.648 1.00 0.00 C ATOM 0 H LEU A 28 -0.103 -5.811 -1.753 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.908 -3.467 -2.866 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.527 -5.055 -2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.941 -5.104 -0.551 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.879 -2.917 -0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.217 -1.712 -1.765 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.517 -1.872 -2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.761 -2.921 -2.989 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.272 -3.442 -0.355 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.855 -4.717 -1.525 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.341 -4.863 0.173 1.00 0.00 H new ATOM 391 N VAL A 29 0.117 -2.975 0.227 1.00 0.00 N ATOM 392 CA VAL A 29 0.522 -1.948 1.179 1.00 0.00 C ATOM 393 C VAL A 29 1.591 -1.038 0.583 1.00 0.00 C ATOM 394 O VAL A 29 1.426 0.180 0.535 1.00 0.00 O ATOM 395 CB VAL A 29 1.061 -2.570 2.481 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.517 -1.484 3.443 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.004 -3.455 3.125 1.00 0.00 C ATOM 0 H VAL A 29 0.290 -3.931 0.539 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.367 -1.360 1.407 1.00 0.00 H new ATOM 0 HB VAL A 29 1.923 -3.191 2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.895 -1.943 4.357 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.308 -0.895 2.979 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.675 -0.834 3.684 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.401 -3.887 4.044 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.878 -2.858 3.356 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.269 -4.255 2.437 1.00 0.00 H new ATOM 407 N GLN A 30 2.686 -1.639 0.130 1.00 0.00 N ATOM 408 CA GLN A 30 3.782 -0.883 -0.463 1.00 0.00 C ATOM 409 C GLN A 30 3.276 0.028 -1.577 1.00 0.00 C ATOM 410 O GLN A 30 3.887 1.053 -1.881 1.00 0.00 O ATOM 411 CB GLN A 30 4.849 -1.833 -1.011 1.00 0.00 C ATOM 412 CG GLN A 30 5.473 -2.723 0.051 1.00 0.00 C ATOM 413 CD GLN A 30 5.941 -1.944 1.265 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.120 -1.612 1.387 1.00 0.00 O ATOM 415 NE2 GLN A 30 5.016 -1.648 2.171 1.00 0.00 N ATOM 0 H GLN A 30 2.838 -2.647 0.162 1.00 0.00 H new ATOM 0 HA GLN A 30 4.224 -0.263 0.317 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.403 -2.460 -1.783 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.634 -1.247 -1.490 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.747 -3.473 0.363 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.319 -3.259 -0.380 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.050 -1.943 2.029 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.272 -1.125 3.009 1.00 0.00 H new ATOM 424 N HIS A 31 2.155 -0.352 -2.181 1.00 0.00 N ATOM 425 CA HIS A 31 1.565 0.431 -3.262 1.00 0.00 C ATOM 426 C HIS A 31 0.729 1.580 -2.706 1.00 0.00 C ATOM 427 O HIS A 31 0.546 2.604 -3.366 1.00 0.00 O ATOM 428 CB HIS A 31 0.700 -0.461 -4.153 1.00 0.00 C ATOM 429 CG HIS A 31 -0.447 0.262 -4.790 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.302 1.083 -5.888 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.764 0.282 -4.478 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.480 1.578 -6.224 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.384 1.107 -5.384 1.00 0.00 N ATOM 0 H HIS A 31 1.637 -1.197 -1.941 1.00 0.00 H new ATOM 0 HA HIS A 31 2.375 0.850 -3.859 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.324 -0.895 -4.934 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.312 -1.288 -3.558 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.578 1.278 -6.366 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.239 -0.251 -3.668 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.671 2.253 -7.045 1.00 0.00 H new ATOM 441 N HIS A 32 0.223 1.403 -1.490 1.00 0.00 N ATOM 442 CA HIS A 32 -0.595 2.425 -0.846 1.00 0.00 C ATOM 443 C HIS A 32 0.228 3.679 -0.562 1.00 0.00 C ATOM 444 O HIS A 32 -0.303 4.690 -0.103 1.00 0.00 O ATOM 445 CB HIS A 32 -1.191 1.887 0.455 1.00 0.00 C ATOM 446 CG HIS A 32 -2.475 1.140 0.260 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.519 1.622 -0.501 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.879 -0.063 0.732 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.510 0.750 -0.487 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.148 -0.282 0.254 1.00 0.00 N ATOM 0 H HIS A 32 0.365 0.562 -0.931 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.405 2.689 -1.526 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.466 1.228 0.933 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.364 2.719 1.138 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.310 -0.727 1.366 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.456 0.861 -0.995 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.718 -1.107 0.441 1.00 0.00 H new ATOM 458 N SER A 33 1.526 3.604 -0.836 1.00 0.00 N ATOM 459 CA SER A 33 2.422 4.731 -0.606 1.00 0.00 C ATOM 460 C SER A 33 2.903 5.322 -1.927 1.00 0.00 C ATOM 461 O SER A 33 3.805 6.159 -1.955 1.00 0.00 O ATOM 462 CB SER A 33 3.622 4.291 0.236 1.00 0.00 C ATOM 463 OG SER A 33 4.458 5.393 0.546 1.00 0.00 O ATOM 0 H SER A 33 1.981 2.775 -1.218 1.00 0.00 H new ATOM 0 HA SER A 33 1.869 5.499 -0.065 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.273 3.825 1.157 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.194 3.537 -0.306 1.00 0.00 H new ATOM 0 HG SER A 33 4.495 6.002 -0.221 1.00 0.00 H new ATOM 469 N VAL A 34 2.294 4.879 -3.023 1.00 0.00 N ATOM 470 CA VAL A 34 2.657 5.364 -4.349 1.00 0.00 C ATOM 471 C VAL A 34 1.889 6.634 -4.699 1.00 0.00 C ATOM 472 O VAL A 34 2.375 7.479 -5.452 1.00 0.00 O ATOM 473 CB VAL A 34 2.389 4.300 -5.429 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.880 2.936 -4.969 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.908 4.254 -5.774 1.00 0.00 C ATOM 0 H VAL A 34 1.547 4.185 -3.018 1.00 0.00 H new ATOM 0 HA VAL A 34 3.724 5.584 -4.324 1.00 0.00 H new ATOM 0 HB VAL A 34 2.941 4.573 -6.329 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.682 2.197 -5.745 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.952 2.981 -4.776 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.359 2.651 -4.055 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.736 3.497 -6.539 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.334 4.005 -4.881 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.591 5.227 -6.149 1.00 0.00 H new ATOM 485 N HIS A 35 0.686 6.762 -4.149 1.00 0.00 N ATOM 486 CA HIS A 35 -0.151 7.930 -4.403 1.00 0.00 C ATOM 487 C HIS A 35 0.309 9.119 -3.565 1.00 0.00 C ATOM 488 O HIS A 35 0.638 10.178 -4.101 1.00 0.00 O ATOM 489 CB HIS A 35 -1.614 7.611 -4.097 1.00 0.00 C ATOM 490 CG HIS A 35 -2.061 6.282 -4.624 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.009 5.947 -5.960 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.568 5.202 -3.985 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.467 4.718 -6.121 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.812 4.243 -4.938 1.00 0.00 N ATOM 0 H HIS A 35 0.269 6.072 -3.525 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.057 8.192 -5.457 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.764 7.634 -3.018 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.244 8.392 -4.523 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.670 6.553 -6.707 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.747 5.111 -2.924 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.546 4.191 -7.061 1.00 0.00 H new ATOM 502 N SER A 36 0.329 8.938 -2.249 1.00 0.00 N ATOM 503 CA SER A 36 0.744 9.998 -1.337 1.00 0.00 C ATOM 504 C SER A 36 2.233 10.292 -1.488 1.00 0.00 C ATOM 505 O SER A 36 3.048 9.864 -0.672 1.00 0.00 O ATOM 506 CB SER A 36 0.434 9.606 0.109 1.00 0.00 C ATOM 507 OG SER A 36 1.138 8.435 0.482 1.00 0.00 O ATOM 0 H SER A 36 0.063 8.067 -1.790 1.00 0.00 H new ATOM 0 HA SER A 36 0.186 10.900 -1.589 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.704 10.424 0.777 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.638 9.442 0.223 1.00 0.00 H new ATOM 0 HG SER A 36 2.096 8.565 0.323 1.00 0.00 H new ATOM 513 N GLY A 37 2.582 11.027 -2.540 1.00 0.00 N ATOM 514 CA GLY A 37 3.972 11.366 -2.781 1.00 0.00 C ATOM 515 C GLY A 37 4.186 12.008 -4.137 1.00 0.00 C ATOM 516 O GLY A 37 3.565 13.022 -4.456 1.00 0.00 O ATOM 0 H GLY A 37 1.926 11.394 -3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.317 12.046 -2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.580 10.464 -2.709 1.00 0.00 H new ATOM 520 N GLU A 38 5.068 11.418 -4.937 1.00 0.00 N ATOM 521 CA GLU A 38 5.364 11.941 -6.266 1.00 0.00 C ATOM 522 C GLU A 38 4.118 11.923 -7.147 1.00 0.00 C ATOM 523 O GLU A 38 3.499 10.877 -7.343 1.00 0.00 O ATOM 524 CB GLU A 38 6.479 11.125 -6.923 1.00 0.00 C ATOM 525 CG GLU A 38 6.746 11.512 -8.368 1.00 0.00 C ATOM 526 CD GLU A 38 7.435 12.857 -8.493 1.00 0.00 C ATOM 527 OE1 GLU A 38 8.427 13.084 -7.769 1.00 0.00 O ATOM 528 OE2 GLU A 38 6.984 13.682 -9.315 1.00 0.00 O ATOM 0 H GLU A 38 5.590 10.578 -4.688 1.00 0.00 H new ATOM 0 HA GLU A 38 5.696 12.973 -6.157 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.396 11.249 -6.347 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.217 10.068 -6.881 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.364 10.746 -8.837 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.803 11.539 -8.913 1.00 0.00 H new ATOM 535 N ARG A 39 3.757 13.088 -7.675 1.00 0.00 N ATOM 536 CA ARG A 39 2.585 13.208 -8.533 1.00 0.00 C ATOM 537 C ARG A 39 2.611 12.156 -9.639 1.00 0.00 C ATOM 538 O ARG A 39 3.649 11.878 -10.240 1.00 0.00 O ATOM 539 CB ARG A 39 2.517 14.607 -9.147 1.00 0.00 C ATOM 540 CG ARG A 39 1.180 14.921 -9.801 1.00 0.00 C ATOM 541 CD ARG A 39 1.235 16.224 -10.583 1.00 0.00 C ATOM 542 NE ARG A 39 0.057 16.405 -11.427 1.00 0.00 N ATOM 543 CZ ARG A 39 -1.141 16.730 -10.956 1.00 0.00 C ATOM 544 NH1 ARG A 39 -1.319 16.909 -9.654 1.00 0.00 N ATOM 545 NH2 ARG A 39 -2.165 16.878 -11.787 1.00 0.00 N ATOM 0 H ARG A 39 4.260 13.962 -7.523 1.00 0.00 H new ATOM 0 HA ARG A 39 1.699 13.044 -7.920 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.714 15.346 -8.370 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.308 14.707 -9.890 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.900 14.106 -10.469 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.406 14.987 -9.036 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.316 17.060 -9.889 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.131 16.237 -11.203 1.00 0.00 H new ATOM 0 HE ARG A 39 0.160 16.275 -12.433 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.534 16.797 -9.012 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.240 17.159 -9.295 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.032 16.742 -12.789 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.085 17.128 -11.424 1.00 0.00 H new ATOM 559 N PRO A 40 1.443 11.556 -9.913 1.00 0.00 N ATOM 560 CA PRO A 40 1.306 10.526 -10.947 1.00 0.00 C ATOM 561 C PRO A 40 1.458 11.094 -12.355 1.00 0.00 C ATOM 562 O PRO A 40 1.396 12.307 -12.555 1.00 0.00 O ATOM 563 CB PRO A 40 -0.114 9.997 -10.735 1.00 0.00 C ATOM 564 CG PRO A 40 -0.845 11.123 -10.088 1.00 0.00 C ATOM 565 CD PRO A 40 0.166 11.839 -9.236 1.00 0.00 C ATOM 0 HA PRO A 40 2.078 9.761 -10.864 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.577 9.716 -11.681 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.115 9.109 -10.103 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.270 11.793 -10.836 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.673 10.754 -9.483 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.035 12.909 -9.188 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.163 11.468 -8.211 1.00 0.00 H new ATOM 573 N SER A 41 1.657 10.209 -13.326 1.00 0.00 N ATOM 574 CA SER A 41 1.821 10.622 -14.715 1.00 0.00 C ATOM 575 C SER A 41 0.579 11.356 -15.213 1.00 0.00 C ATOM 576 O SER A 41 -0.392 11.527 -14.478 1.00 0.00 O ATOM 577 CB SER A 41 2.099 9.407 -15.602 1.00 0.00 C ATOM 578 OG SER A 41 2.819 9.778 -16.764 1.00 0.00 O ATOM 0 H SER A 41 1.709 9.201 -13.177 1.00 0.00 H new ATOM 0 HA SER A 41 2.671 11.303 -14.768 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.666 8.665 -15.040 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.157 8.939 -15.888 1.00 0.00 H new ATOM 0 HG SER A 41 2.986 8.984 -17.313 1.00 0.00 H new ATOM 584 N GLY A 42 0.620 11.789 -16.470 1.00 0.00 N ATOM 585 CA GLY A 42 -0.506 12.500 -17.047 1.00 0.00 C ATOM 586 C GLY A 42 -0.096 13.401 -18.194 1.00 0.00 C ATOM 587 O GLY A 42 0.066 14.611 -18.034 1.00 0.00 O ATOM 0 H GLY A 42 1.413 11.660 -17.099 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.244 11.780 -17.401 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.989 13.098 -16.274 1.00 0.00 H new ATOM 591 N PRO A 43 0.079 12.808 -19.385 1.00 0.00 N ATOM 592 CA PRO A 43 0.476 13.547 -20.587 1.00 0.00 C ATOM 593 C PRO A 43 -0.632 14.462 -21.097 1.00 0.00 C ATOM 594 O PRO A 43 -1.746 14.455 -20.574 1.00 0.00 O ATOM 595 CB PRO A 43 0.766 12.440 -21.604 1.00 0.00 C ATOM 596 CG PRO A 43 -0.055 11.283 -21.149 1.00 0.00 C ATOM 597 CD PRO A 43 -0.097 11.370 -19.648 1.00 0.00 C ATOM 0 HA PRO A 43 1.324 14.205 -20.399 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.492 12.748 -22.613 1.00 0.00 H new ATOM 0 HB3 PRO A 43 1.827 12.189 -21.625 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -1.059 11.327 -21.571 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.386 10.340 -21.473 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.043 11.002 -19.250 1.00 0.00 H new ATOM 0 HD3 PRO A 43 0.694 10.778 -19.189 1.00 0.00 H new ATOM 605 N SER A 44 -0.318 15.249 -22.121 1.00 0.00 N ATOM 606 CA SER A 44 -1.287 16.173 -22.699 1.00 0.00 C ATOM 607 C SER A 44 -2.615 15.471 -22.966 1.00 0.00 C ATOM 608 O SER A 44 -2.646 14.302 -23.348 1.00 0.00 O ATOM 609 CB SER A 44 -0.742 16.770 -23.998 1.00 0.00 C ATOM 610 OG SER A 44 -1.697 17.620 -24.609 1.00 0.00 O ATOM 0 H SER A 44 0.599 15.265 -22.567 1.00 0.00 H new ATOM 0 HA SER A 44 -1.459 16.976 -21.982 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.169 17.332 -23.790 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.472 15.968 -24.685 1.00 0.00 H new ATOM 0 HG SER A 44 -1.324 17.990 -25.436 1.00 0.00 H new ATOM 616 N SER A 45 -3.711 16.195 -22.762 1.00 0.00 N ATOM 617 CA SER A 45 -5.043 15.642 -22.977 1.00 0.00 C ATOM 618 C SER A 45 -5.299 15.401 -24.461 1.00 0.00 C ATOM 619 O SER A 45 -4.834 16.157 -25.313 1.00 0.00 O ATOM 620 CB SER A 45 -6.107 16.584 -22.411 1.00 0.00 C ATOM 621 OG SER A 45 -6.259 16.401 -21.014 1.00 0.00 O ATOM 0 H SER A 45 -3.703 17.166 -22.448 1.00 0.00 H new ATOM 0 HA SER A 45 -5.100 14.686 -22.457 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.829 17.618 -22.617 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.059 16.404 -22.910 1.00 0.00 H new ATOM 0 HG SER A 45 -6.943 17.016 -20.676 1.00 0.00 H new ATOM 627 N GLY A 46 -6.043 14.341 -24.763 1.00 0.00 N ATOM 628 CA GLY A 46 -6.348 14.018 -26.145 1.00 0.00 C ATOM 629 C GLY A 46 -7.346 14.980 -26.758 1.00 0.00 C ATOM 630 O GLY A 46 -7.647 16.003 -26.145 1.00 0.00 O ATOM 0 H GLY A 46 -6.440 13.700 -24.076 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.428 14.032 -26.730 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.745 13.004 -26.199 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 201 -3.827 2.632 -5.412 1.00 0.00 ZN