USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 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= -0.213 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.0114 X(o=-0.22,f=-0.22) USER MOD Single : A 1 GLY N :NH3+ -144:sc= 0.017 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 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+ 140:sc= -1.66 (180deg=-4.38!) USER MOD Single : A 16 GLN : amide:sc= -0.714 X(o=-0.71,f=-0.69) 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= -0.936 K(o=-0.94,f=-0.17) USER MOD Single : A 32 HIS : no HD1:sc= -0.92 K(o=-0.92,f=-1.7) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.05 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.163 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.153 -1.126 -28.977 1.00 0.00 N ATOM 2 CA GLY A 1 -13.407 -1.576 -27.621 1.00 0.00 C ATOM 3 C GLY A 1 -12.229 -1.333 -26.699 1.00 0.00 C ATOM 4 O GLY A 1 -11.513 -0.342 -26.843 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.028 -0.738 -29.384 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.420 -0.389 -28.966 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.829 -1.928 -29.554 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.284 -1.061 -27.229 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.642 -2.640 -27.633 1.00 0.00 H new ATOM 8 N SER A 2 -12.028 -2.238 -25.747 1.00 0.00 N ATOM 9 CA SER A 2 -10.932 -2.114 -24.793 1.00 0.00 C ATOM 10 C SER A 2 -10.236 -3.456 -24.588 1.00 0.00 C ATOM 11 O SER A 2 -10.887 -4.481 -24.384 1.00 0.00 O ATOM 12 CB SER A 2 -11.450 -1.586 -23.454 1.00 0.00 C ATOM 13 OG SER A 2 -11.596 -0.176 -23.484 1.00 0.00 O ATOM 0 H SER A 2 -12.610 -3.065 -25.616 1.00 0.00 H new ATOM 0 HA SER A 2 -10.208 -1.407 -25.199 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.409 -2.049 -23.223 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.761 -1.867 -22.658 1.00 0.00 H new ATOM 0 HG SER A 2 -11.930 0.137 -22.617 1.00 0.00 H new ATOM 19 N SER A 3 -8.908 -3.442 -24.644 1.00 0.00 N ATOM 20 CA SER A 3 -8.122 -4.658 -24.469 1.00 0.00 C ATOM 21 C SER A 3 -6.918 -4.401 -23.568 1.00 0.00 C ATOM 22 O SER A 3 -6.668 -3.270 -23.155 1.00 0.00 O ATOM 23 CB SER A 3 -7.655 -5.188 -25.826 1.00 0.00 C ATOM 24 OG SER A 3 -8.703 -5.865 -26.497 1.00 0.00 O ATOM 0 H SER A 3 -8.354 -2.602 -24.809 1.00 0.00 H new ATOM 0 HA SER A 3 -8.756 -5.406 -23.994 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.300 -4.361 -26.441 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.812 -5.865 -25.685 1.00 0.00 H new ATOM 0 HG SER A 3 -8.380 -6.193 -27.362 1.00 0.00 H new ATOM 30 N GLY A 4 -6.175 -5.462 -23.268 1.00 0.00 N ATOM 31 CA GLY A 4 -5.006 -5.331 -22.418 1.00 0.00 C ATOM 32 C GLY A 4 -5.245 -5.861 -21.018 1.00 0.00 C ATOM 33 O GLY A 4 -4.396 -6.552 -20.455 1.00 0.00 O ATOM 0 H GLY A 4 -6.361 -6.409 -23.598 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.171 -5.867 -22.869 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.717 -4.281 -22.362 1.00 0.00 H new ATOM 37 N SER A 5 -6.403 -5.535 -20.453 1.00 0.00 N ATOM 38 CA SER A 5 -6.749 -5.978 -19.108 1.00 0.00 C ATOM 39 C SER A 5 -6.633 -7.495 -18.989 1.00 0.00 C ATOM 40 O SER A 5 -7.522 -8.232 -19.413 1.00 0.00 O ATOM 41 CB SER A 5 -8.170 -5.535 -18.752 1.00 0.00 C ATOM 42 OG SER A 5 -8.359 -5.512 -17.347 1.00 0.00 O ATOM 0 H SER A 5 -7.118 -4.965 -20.906 1.00 0.00 H new ATOM 0 HA SER A 5 -6.048 -5.521 -18.410 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.360 -4.544 -19.164 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.891 -6.213 -19.208 1.00 0.00 H new ATOM 0 HG SER A 5 -9.274 -5.224 -17.145 1.00 0.00 H new ATOM 48 N SER A 6 -5.529 -7.954 -18.407 1.00 0.00 N ATOM 49 CA SER A 6 -5.293 -9.382 -18.235 1.00 0.00 C ATOM 50 C SER A 6 -5.562 -9.807 -16.794 1.00 0.00 C ATOM 51 O SER A 6 -5.731 -8.969 -15.909 1.00 0.00 O ATOM 52 CB SER A 6 -3.855 -9.733 -18.622 1.00 0.00 C ATOM 53 OG SER A 6 -3.747 -9.976 -20.014 1.00 0.00 O ATOM 0 H SER A 6 -4.784 -7.357 -18.047 1.00 0.00 H new ATOM 0 HA SER A 6 -5.979 -9.920 -18.889 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.189 -8.917 -18.339 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.531 -10.615 -18.069 1.00 0.00 H new ATOM 0 HG SER A 6 -2.818 -10.196 -20.237 1.00 0.00 H new ATOM 59 N GLY A 7 -5.600 -11.117 -16.567 1.00 0.00 N ATOM 60 CA GLY A 7 -5.848 -11.632 -15.234 1.00 0.00 C ATOM 61 C GLY A 7 -6.638 -12.925 -15.249 1.00 0.00 C ATOM 62 O GLY A 7 -7.650 -13.036 -15.942 1.00 0.00 O ATOM 0 H GLY A 7 -5.463 -11.830 -17.283 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.896 -11.797 -14.729 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.391 -10.885 -14.655 1.00 0.00 H new ATOM 66 N THR A 8 -6.175 -13.909 -14.485 1.00 0.00 N ATOM 67 CA THR A 8 -6.843 -15.203 -14.416 1.00 0.00 C ATOM 68 C THR A 8 -8.019 -15.163 -13.446 1.00 0.00 C ATOM 69 O THR A 8 -9.088 -15.701 -13.730 1.00 0.00 O ATOM 70 CB THR A 8 -5.870 -16.315 -13.980 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.556 -17.571 -13.924 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.264 -16.001 -12.620 1.00 0.00 C ATOM 0 H THR A 8 -5.339 -13.835 -13.905 1.00 0.00 H new ATOM 0 HA THR A 8 -7.209 -15.424 -15.419 1.00 0.00 H new ATOM 0 HB THR A 8 -5.066 -16.373 -14.714 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.931 -18.273 -13.648 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.580 -16.800 -12.333 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.719 -15.059 -12.673 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.058 -15.919 -11.878 1.00 0.00 H new ATOM 80 N GLY A 9 -7.813 -14.521 -12.300 1.00 0.00 N ATOM 81 CA GLY A 9 -8.866 -14.423 -11.306 1.00 0.00 C ATOM 82 C GLY A 9 -8.821 -13.115 -10.541 1.00 0.00 C ATOM 83 O GLY A 9 -7.751 -12.537 -10.352 1.00 0.00 O ATOM 0 H GLY A 9 -6.936 -14.067 -12.042 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.835 -14.520 -11.796 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.779 -15.253 -10.605 1.00 0.00 H new ATOM 87 N GLU A 10 -9.985 -12.648 -10.100 1.00 0.00 N ATOM 88 CA GLU A 10 -10.073 -11.399 -9.354 1.00 0.00 C ATOM 89 C GLU A 10 -9.465 -11.553 -7.962 1.00 0.00 C ATOM 90 O GLU A 10 -9.845 -12.442 -7.201 1.00 0.00 O ATOM 91 CB GLU A 10 -11.531 -10.949 -9.238 1.00 0.00 C ATOM 92 CG GLU A 10 -12.210 -10.736 -10.581 1.00 0.00 C ATOM 93 CD GLU A 10 -12.759 -12.022 -11.167 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.895 -12.399 -10.811 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.053 -12.650 -11.983 1.00 0.00 O ATOM 0 H GLU A 10 -10.879 -13.116 -10.247 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.509 -10.641 -9.897 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.089 -11.695 -8.672 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.572 -10.021 -8.668 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.022 -10.019 -10.464 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.497 -10.298 -11.279 1.00 0.00 H new ATOM 102 N LYS A 11 -8.517 -10.680 -7.638 1.00 0.00 N ATOM 103 CA LYS A 11 -7.855 -10.716 -6.339 1.00 0.00 C ATOM 104 C LYS A 11 -8.813 -10.298 -5.228 1.00 0.00 C ATOM 105 O LYS A 11 -9.756 -9.535 -5.443 1.00 0.00 O ATOM 106 CB LYS A 11 -6.630 -9.799 -6.342 1.00 0.00 C ATOM 107 CG LYS A 11 -5.523 -10.267 -7.271 1.00 0.00 C ATOM 108 CD LYS A 11 -4.639 -9.111 -7.710 1.00 0.00 C ATOM 109 CE LYS A 11 -3.439 -9.600 -8.508 1.00 0.00 C ATOM 110 NZ LYS A 11 -3.733 -9.667 -9.966 1.00 0.00 N ATOM 0 H LYS A 11 -8.190 -9.939 -8.257 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.534 -11.741 -6.152 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.938 -8.795 -6.635 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.237 -9.729 -5.328 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.917 -11.019 -6.766 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.960 -10.746 -8.147 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.221 -8.416 -8.315 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.295 -8.561 -6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.594 -8.933 -8.338 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.143 -10.587 -8.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.891 -10.004 -10.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.523 -10.323 -10.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.991 -8.721 -10.312 1.00 0.00 H new ATOM 124 N PRO A 12 -8.569 -10.807 -4.012 1.00 0.00 N ATOM 125 CA PRO A 12 -9.398 -10.498 -2.843 1.00 0.00 C ATOM 126 C PRO A 12 -9.233 -9.055 -2.380 1.00 0.00 C ATOM 127 O PRO A 12 -10.171 -8.447 -1.864 1.00 0.00 O ATOM 128 CB PRO A 12 -8.880 -11.465 -1.775 1.00 0.00 C ATOM 129 CG PRO A 12 -7.477 -11.760 -2.180 1.00 0.00 C ATOM 130 CD PRO A 12 -7.463 -11.722 -3.683 1.00 0.00 C ATOM 0 HA PRO A 12 -10.461 -10.607 -3.057 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.920 -11.017 -0.782 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.481 -12.374 -1.739 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.788 -11.024 -1.765 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.161 -12.736 -1.811 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.511 -11.356 -4.067 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.620 -12.712 -4.111 1.00 0.00 H new ATOM 138 N TYR A 13 -8.035 -8.511 -2.569 1.00 0.00 N ATOM 139 CA TYR A 13 -7.747 -7.139 -2.169 1.00 0.00 C ATOM 140 C TYR A 13 -7.672 -6.221 -3.385 1.00 0.00 C ATOM 141 O TYR A 13 -7.188 -6.615 -4.446 1.00 0.00 O ATOM 142 CB TYR A 13 -6.433 -7.078 -1.388 1.00 0.00 C ATOM 143 CG TYR A 13 -6.191 -8.289 -0.514 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.208 -8.816 0.272 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.947 -8.905 -0.476 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.991 -9.921 1.073 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.721 -10.011 0.320 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.746 -10.515 1.093 1.00 0.00 C ATOM 149 OH TYR A 13 -5.527 -11.617 1.888 1.00 0.00 O ATOM 0 H TYR A 13 -7.248 -9.000 -2.997 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.559 -6.797 -1.528 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.606 -6.977 -2.091 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.432 -6.184 -0.764 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.184 -8.355 0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.142 -8.512 -1.079 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.792 -10.317 1.680 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.747 -10.478 0.337 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.599 -11.915 1.786 1.00 0.00 H new ATOM 159 N LYS A 14 -8.154 -4.994 -3.223 1.00 0.00 N ATOM 160 CA LYS A 14 -8.141 -4.017 -4.305 1.00 0.00 C ATOM 161 C LYS A 14 -8.130 -2.595 -3.753 1.00 0.00 C ATOM 162 O LYS A 14 -8.869 -2.273 -2.822 1.00 0.00 O ATOM 163 CB LYS A 14 -9.358 -4.214 -5.212 1.00 0.00 C ATOM 164 CG LYS A 14 -9.542 -3.104 -6.232 1.00 0.00 C ATOM 165 CD LYS A 14 -10.998 -2.959 -6.642 1.00 0.00 C ATOM 166 CE LYS A 14 -11.127 -2.387 -8.046 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.182 -0.899 -8.036 1.00 0.00 N ATOM 0 H LYS A 14 -8.559 -4.652 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.233 -4.169 -4.888 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.260 -5.165 -5.736 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.254 -4.281 -4.595 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.185 -2.162 -5.815 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.934 -3.313 -7.112 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.488 -3.932 -6.598 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.514 -2.310 -5.934 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.282 -2.715 -8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.028 -2.781 -8.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.624 -0.526 -8.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.170 -0.587 -8.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.790 -0.543 -7.141 1.00 0.00 H new ATOM 181 N CYS A 15 -7.289 -1.746 -4.335 1.00 0.00 N ATOM 182 CA CYS A 15 -7.182 -0.358 -3.903 1.00 0.00 C ATOM 183 C CYS A 15 -8.516 0.367 -4.066 1.00 0.00 C ATOM 184 O CYS A 15 -9.495 -0.214 -4.532 1.00 0.00 O ATOM 185 CB CYS A 15 -6.096 0.365 -4.702 1.00 0.00 C ATOM 186 SG CYS A 15 -5.236 1.674 -3.772 1.00 0.00 S ATOM 0 H CYS A 15 -6.671 -1.996 -5.107 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.911 -0.352 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.363 -0.366 -5.042 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.546 0.803 -5.593 1.00 0.00 H new ATOM 191 N GLN A 16 -8.543 1.638 -3.678 1.00 0.00 N ATOM 192 CA GLN A 16 -9.756 2.441 -3.781 1.00 0.00 C ATOM 193 C GLN A 16 -9.475 3.763 -4.488 1.00 0.00 C ATOM 194 O GLN A 16 -10.348 4.320 -5.154 1.00 0.00 O ATOM 195 CB GLN A 16 -10.337 2.706 -2.391 1.00 0.00 C ATOM 196 CG GLN A 16 -10.511 1.449 -1.554 1.00 0.00 C ATOM 197 CD GLN A 16 -11.629 0.560 -2.063 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.809 0.843 -1.849 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.264 -0.522 -2.740 1.00 0.00 N ATOM 0 H GLN A 16 -7.740 2.133 -3.290 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.483 1.882 -4.370 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.684 3.399 -1.860 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.304 3.198 -2.498 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.577 0.887 -1.551 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.717 1.730 -0.521 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.275 -0.718 -2.894 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.973 -1.158 -3.106 1.00 0.00 H new ATOM 208 N VAL A 17 -8.251 4.259 -4.340 1.00 0.00 N ATOM 209 CA VAL A 17 -7.855 5.516 -4.965 1.00 0.00 C ATOM 210 C VAL A 17 -7.620 5.335 -6.460 1.00 0.00 C ATOM 211 O VAL A 17 -8.002 6.183 -7.267 1.00 0.00 O ATOM 212 CB VAL A 17 -6.577 6.085 -4.321 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.846 6.506 -2.884 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.450 5.065 -4.384 1.00 0.00 C ATOM 0 H VAL A 17 -7.516 3.810 -3.793 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.674 6.218 -4.811 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.270 6.968 -4.882 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.932 6.906 -2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.621 7.272 -2.868 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.178 5.642 -2.308 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.554 5.483 -3.925 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.745 4.163 -3.848 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.242 4.817 -5.425 1.00 0.00 H new ATOM 224 N CYS A 18 -6.989 4.223 -6.824 1.00 0.00 N ATOM 225 CA CYS A 18 -6.702 3.929 -8.223 1.00 0.00 C ATOM 226 C CYS A 18 -7.485 2.706 -8.694 1.00 0.00 C ATOM 227 O CYS A 18 -7.812 2.581 -9.873 1.00 0.00 O ATOM 228 CB CYS A 18 -5.203 3.696 -8.420 1.00 0.00 C ATOM 229 SG CYS A 18 -4.581 2.169 -7.647 1.00 0.00 S ATOM 0 H CYS A 18 -6.667 3.511 -6.169 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.011 4.788 -8.819 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.988 3.663 -9.488 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.657 4.546 -8.011 1.00 0.00 H new ATOM 234 N GLY A 19 -7.781 1.806 -7.761 1.00 0.00 N ATOM 235 CA GLY A 19 -8.523 0.605 -8.099 1.00 0.00 C ATOM 236 C GLY A 19 -7.615 -0.567 -8.416 1.00 0.00 C ATOM 237 O GLY A 19 -8.008 -1.493 -9.126 1.00 0.00 O ATOM 0 H GLY A 19 -7.521 1.887 -6.778 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.177 0.340 -7.268 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.164 0.807 -8.957 1.00 0.00 H new ATOM 241 N LYS A 20 -6.395 -0.527 -7.890 1.00 0.00 N ATOM 242 CA LYS A 20 -5.427 -1.593 -8.120 1.00 0.00 C ATOM 243 C LYS A 20 -5.842 -2.870 -7.397 1.00 0.00 C ATOM 244 O LYS A 20 -6.840 -2.891 -6.677 1.00 0.00 O ATOM 245 CB LYS A 20 -4.037 -1.158 -7.652 1.00 0.00 C ATOM 246 CG LYS A 20 -3.258 -0.381 -8.699 1.00 0.00 C ATOM 247 CD LYS A 20 -2.486 -1.309 -9.622 1.00 0.00 C ATOM 248 CE LYS A 20 -1.285 -0.609 -10.239 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.689 0.345 -11.309 1.00 0.00 N ATOM 0 H LYS A 20 -6.053 0.233 -7.301 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.396 -1.796 -9.190 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.140 -0.543 -6.758 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.466 -2.042 -7.368 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.944 0.229 -9.286 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.566 0.302 -8.206 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.152 -2.183 -9.064 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.145 -1.668 -10.413 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.738 -0.074 -9.463 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.604 -1.353 -10.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.843 0.802 -11.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.189 -0.169 -12.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.318 1.070 -10.908 1.00 0.00 H new ATOM 263 N ALA A 21 -5.068 -3.933 -7.592 1.00 0.00 N ATOM 264 CA ALA A 21 -5.354 -5.213 -6.955 1.00 0.00 C ATOM 265 C ALA A 21 -4.077 -6.021 -6.749 1.00 0.00 C ATOM 266 O ALA A 21 -3.214 -6.070 -7.626 1.00 0.00 O ATOM 267 CB ALA A 21 -6.354 -6.004 -7.785 1.00 0.00 C ATOM 0 H ALA A 21 -4.239 -3.933 -8.186 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.789 -5.014 -5.975 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.558 -6.957 -7.297 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.281 -5.437 -7.876 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.941 -6.185 -8.777 1.00 0.00 H new ATOM 273 N PHE A 22 -3.964 -6.654 -5.586 1.00 0.00 N ATOM 274 CA PHE A 22 -2.791 -7.458 -5.265 1.00 0.00 C ATOM 275 C PHE A 22 -3.188 -8.718 -4.501 1.00 0.00 C ATOM 276 O PHE A 22 -3.607 -8.649 -3.345 1.00 0.00 O ATOM 277 CB PHE A 22 -1.795 -6.640 -4.440 1.00 0.00 C ATOM 278 CG PHE A 22 -1.645 -5.223 -4.914 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.693 -4.324 -4.794 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.457 -4.789 -5.479 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.558 -3.020 -5.231 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.316 -3.486 -5.917 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.368 -2.600 -5.791 1.00 0.00 C ATOM 0 H PHE A 22 -4.670 -6.626 -4.851 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.318 -7.755 -6.201 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.117 -6.634 -3.399 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.822 -7.130 -4.470 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.625 -4.646 -4.354 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.369 -5.477 -5.578 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.383 -2.330 -5.135 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.615 -3.161 -6.357 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.260 -1.580 -6.130 1.00 0.00 H new ATOM 293 N ARG A 23 -3.054 -9.867 -5.155 1.00 0.00 N ATOM 294 CA ARG A 23 -3.401 -11.142 -4.539 1.00 0.00 C ATOM 295 C ARG A 23 -2.895 -11.206 -3.101 1.00 0.00 C ATOM 296 O ARG A 23 -3.413 -11.967 -2.283 1.00 0.00 O ATOM 297 CB ARG A 23 -2.814 -12.300 -5.349 1.00 0.00 C ATOM 298 CG ARG A 23 -1.389 -12.056 -5.817 1.00 0.00 C ATOM 299 CD ARG A 23 -0.637 -13.362 -6.018 1.00 0.00 C ATOM 300 NE ARG A 23 -0.794 -13.880 -7.375 1.00 0.00 N ATOM 301 CZ ARG A 23 -0.188 -13.358 -8.435 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.612 -12.310 -8.297 1.00 0.00 N ATOM 303 NH2 ARG A 23 -0.380 -13.886 -9.638 1.00 0.00 N ATOM 0 H ARG A 23 -2.708 -9.941 -6.111 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.488 -11.228 -4.528 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.838 -13.205 -4.742 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.447 -12.482 -6.218 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.403 -11.495 -6.752 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.865 -11.442 -5.085 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.422 -13.207 -5.809 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.998 -14.102 -5.303 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.402 -14.687 -7.516 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.764 -11.902 -7.374 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.076 -11.912 -9.113 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.993 -14.693 -9.749 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.086 -13.484 -10.452 1.00 0.00 H new ATOM 317 N VAL A 24 -1.880 -10.402 -2.799 1.00 0.00 N ATOM 318 CA VAL A 24 -1.305 -10.366 -1.460 1.00 0.00 C ATOM 319 C VAL A 24 -1.594 -9.037 -0.773 1.00 0.00 C ATOM 320 O VAL A 24 -2.018 -8.074 -1.413 1.00 0.00 O ATOM 321 CB VAL A 24 0.218 -10.592 -1.497 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.551 -11.869 -2.253 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.918 -9.394 -2.123 1.00 0.00 C ATOM 0 H VAL A 24 -1.439 -9.767 -3.464 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.771 -11.173 -0.894 1.00 0.00 H new ATOM 0 HB VAL A 24 0.577 -10.701 -0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.632 -12.011 -2.268 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.080 -12.718 -1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.180 -11.794 -3.275 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.994 -9.570 -2.142 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.556 -9.252 -3.141 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.706 -8.501 -1.535 1.00 0.00 H new ATOM 333 N SER A 25 -1.362 -8.990 0.535 1.00 0.00 N ATOM 334 CA SER A 25 -1.601 -7.779 1.311 1.00 0.00 C ATOM 335 C SER A 25 -0.322 -6.958 1.445 1.00 0.00 C ATOM 336 O SER A 25 -0.347 -5.730 1.358 1.00 0.00 O ATOM 337 CB SER A 25 -2.139 -8.134 2.698 1.00 0.00 C ATOM 338 OG SER A 25 -2.344 -6.970 3.480 1.00 0.00 O ATOM 0 H SER A 25 -1.009 -9.777 1.080 1.00 0.00 H new ATOM 0 HA SER A 25 -2.343 -7.180 0.783 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.078 -8.679 2.599 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.438 -8.797 3.205 1.00 0.00 H new ATOM 0 HG SER A 25 -2.690 -7.224 4.361 1.00 0.00 H new ATOM 344 N SER A 26 0.796 -7.646 1.656 1.00 0.00 N ATOM 345 CA SER A 26 2.085 -6.982 1.806 1.00 0.00 C ATOM 346 C SER A 26 2.339 -6.021 0.648 1.00 0.00 C ATOM 347 O SER A 26 2.558 -4.826 0.854 1.00 0.00 O ATOM 348 CB SER A 26 3.210 -8.016 1.881 1.00 0.00 C ATOM 349 OG SER A 26 3.240 -8.822 0.715 1.00 0.00 O ATOM 0 H SER A 26 0.835 -8.663 1.727 1.00 0.00 H new ATOM 0 HA SER A 26 2.065 -6.410 2.733 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.167 -7.509 2.001 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.071 -8.646 2.759 1.00 0.00 H new ATOM 0 HG SER A 26 3.968 -9.474 0.786 1.00 0.00 H new ATOM 355 N HIS A 27 2.309 -6.551 -0.570 1.00 0.00 N ATOM 356 CA HIS A 27 2.534 -5.741 -1.762 1.00 0.00 C ATOM 357 C HIS A 27 1.559 -4.569 -1.816 1.00 0.00 C ATOM 358 O HIS A 27 1.968 -3.407 -1.827 1.00 0.00 O ATOM 359 CB HIS A 27 2.391 -6.597 -3.021 1.00 0.00 C ATOM 360 CG HIS A 27 3.567 -7.488 -3.276 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.843 -8.034 -4.512 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.543 -7.927 -2.446 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.937 -8.771 -4.431 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.381 -8.722 -3.188 1.00 0.00 N ATOM 0 H HIS A 27 2.131 -7.538 -0.758 1.00 0.00 H new ATOM 0 HA HIS A 27 3.548 -5.344 -1.715 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.494 -7.210 -2.934 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.248 -5.943 -3.881 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.643 -7.695 -1.396 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.391 -9.320 -5.243 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.212 -9.198 -2.836 1.00 0.00 H new ATOM 372 N LEU A 28 0.268 -4.881 -1.849 1.00 0.00 N ATOM 373 CA LEU A 28 -0.766 -3.854 -1.902 1.00 0.00 C ATOM 374 C LEU A 28 -0.418 -2.683 -0.989 1.00 0.00 C ATOM 375 O LEU A 28 -0.659 -1.524 -1.329 1.00 0.00 O ATOM 376 CB LEU A 28 -2.119 -4.444 -1.500 1.00 0.00 C ATOM 377 CG LEU A 28 -3.177 -3.442 -1.035 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.409 -2.379 -2.097 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.477 -4.157 -0.699 1.00 0.00 C ATOM 0 H LEU A 28 -0.087 -5.837 -1.840 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.826 -3.486 -2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.519 -4.996 -2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.955 -5.166 -0.700 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.813 -2.950 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.165 -1.675 -1.748 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.478 -1.846 -2.288 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.751 -2.853 -3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.218 -3.429 -0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.846 -4.676 -1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.300 -4.879 0.098 1.00 0.00 H new ATOM 391 N VAL A 29 0.152 -2.993 0.171 1.00 0.00 N ATOM 392 CA VAL A 29 0.537 -1.966 1.132 1.00 0.00 C ATOM 393 C VAL A 29 1.606 -1.045 0.553 1.00 0.00 C ATOM 394 O VAL A 29 1.431 0.173 0.509 1.00 0.00 O ATOM 395 CB VAL A 29 1.064 -2.589 2.438 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.526 -1.504 3.399 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.003 -3.462 3.080 1.00 0.00 C ATOM 0 H VAL A 29 0.357 -3.947 0.468 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.359 -1.385 1.351 1.00 0.00 H new ATOM 0 HB VAL A 29 1.921 -3.219 2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.895 -1.963 4.316 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.325 -0.924 2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.690 -0.846 3.634 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.387 -3.894 4.002 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.881 -2.857 3.306 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.280 -4.262 2.393 1.00 0.00 H new ATOM 407 N GLN A 30 2.711 -1.635 0.111 1.00 0.00 N ATOM 408 CA GLN A 30 3.809 -0.867 -0.465 1.00 0.00 C ATOM 409 C GLN A 30 3.312 0.028 -1.596 1.00 0.00 C ATOM 410 O GLN A 30 3.955 1.019 -1.944 1.00 0.00 O ATOM 411 CB GLN A 30 4.900 -1.805 -0.983 1.00 0.00 C ATOM 412 CG GLN A 30 5.476 -2.718 0.087 1.00 0.00 C ATOM 413 CD GLN A 30 5.867 -1.968 1.345 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.022 -1.579 1.517 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.902 -1.760 2.234 1.00 0.00 N ATOM 0 H GLN A 30 2.870 -2.642 0.140 1.00 0.00 H new ATOM 0 HA GLN A 30 4.226 -0.234 0.318 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.491 -2.416 -1.788 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.705 -1.210 -1.413 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.743 -3.484 0.338 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.351 -3.232 -0.312 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.958 -2.100 2.051 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.105 -1.260 3.100 1.00 0.00 H new ATOM 424 N HIS A 31 2.165 -0.327 -2.165 1.00 0.00 N ATOM 425 CA HIS A 31 1.582 0.444 -3.257 1.00 0.00 C ATOM 426 C HIS A 31 0.712 1.576 -2.718 1.00 0.00 C ATOM 427 O HIS A 31 0.464 2.564 -3.409 1.00 0.00 O ATOM 428 CB HIS A 31 0.753 -0.464 -4.166 1.00 0.00 C ATOM 429 CG HIS A 31 -0.381 0.241 -4.844 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.218 1.011 -5.976 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.700 0.288 -4.545 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.388 1.502 -6.343 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.304 1.079 -5.491 1.00 0.00 N ATOM 0 H HIS A 31 1.621 -1.144 -1.888 1.00 0.00 H new ATOM 0 HA HIS A 31 2.396 0.879 -3.837 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.405 -0.898 -4.924 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.356 -1.290 -3.576 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.667 1.176 -6.455 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.187 -0.205 -3.717 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.565 2.141 -7.195 1.00 0.00 H new ATOM 441 N HIS A 32 0.250 1.423 -1.481 1.00 0.00 N ATOM 442 CA HIS A 32 -0.593 2.432 -0.850 1.00 0.00 C ATOM 443 C HIS A 32 0.194 3.713 -0.591 1.00 0.00 C ATOM 444 O HIS A 32 -0.357 4.707 -0.116 1.00 0.00 O ATOM 445 CB HIS A 32 -1.168 1.899 0.463 1.00 0.00 C ATOM 446 CG HIS A 32 -2.451 1.146 0.293 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.524 1.639 -0.420 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.831 -0.071 0.747 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.508 0.758 -0.396 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.113 -0.289 0.306 1.00 0.00 N ATOM 0 H HIS A 32 0.445 0.610 -0.896 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.413 2.661 -1.530 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.433 1.246 0.934 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.334 2.734 1.143 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.236 -0.746 1.345 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.472 0.874 -0.870 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.670 -1.124 0.490 1.00 0.00 H new ATOM 458 N SER A 33 1.485 3.682 -0.905 1.00 0.00 N ATOM 459 CA SER A 33 2.349 4.840 -0.702 1.00 0.00 C ATOM 460 C SER A 33 2.805 5.418 -2.038 1.00 0.00 C ATOM 461 O SER A 33 3.684 6.279 -2.088 1.00 0.00 O ATOM 462 CB SER A 33 3.566 4.453 0.141 1.00 0.00 C ATOM 463 OG SER A 33 3.173 3.990 1.421 1.00 0.00 O ATOM 0 H SER A 33 1.956 2.868 -1.301 1.00 0.00 H new ATOM 0 HA SER A 33 1.776 5.602 -0.173 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.135 3.677 -0.371 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.226 5.314 0.249 1.00 0.00 H new ATOM 0 HG SER A 33 3.968 3.747 1.940 1.00 0.00 H new ATOM 469 N VAL A 34 2.201 4.938 -3.121 1.00 0.00 N ATOM 470 CA VAL A 34 2.544 5.407 -4.458 1.00 0.00 C ATOM 471 C VAL A 34 1.725 6.637 -4.835 1.00 0.00 C ATOM 472 O VAL A 34 2.124 7.420 -5.698 1.00 0.00 O ATOM 473 CB VAL A 34 2.315 4.308 -5.514 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.874 2.979 -5.030 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.835 4.186 -5.843 1.00 0.00 C ATOM 0 H VAL A 34 1.472 4.225 -3.098 1.00 0.00 H new ATOM 0 HA VAL A 34 3.602 5.669 -4.440 1.00 0.00 H new ATOM 0 HB VAL A 34 2.844 4.587 -6.425 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.703 2.215 -5.788 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.944 3.079 -4.850 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.375 2.690 -4.105 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.692 3.405 -6.590 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.281 3.930 -4.940 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.470 5.135 -6.235 1.00 0.00 H new ATOM 485 N HIS A 35 0.579 6.801 -4.183 1.00 0.00 N ATOM 486 CA HIS A 35 -0.296 7.937 -4.449 1.00 0.00 C ATOM 487 C HIS A 35 0.096 9.137 -3.593 1.00 0.00 C ATOM 488 O HIS A 35 0.215 10.256 -4.093 1.00 0.00 O ATOM 489 CB HIS A 35 -1.753 7.559 -4.181 1.00 0.00 C ATOM 490 CG HIS A 35 -2.137 6.221 -4.734 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.040 5.904 -6.073 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.620 5.115 -4.121 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.447 4.662 -6.259 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.804 4.160 -5.091 1.00 0.00 N ATOM 0 H HIS A 35 0.234 6.162 -3.467 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.186 8.210 -5.498 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.928 7.562 -3.105 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.402 8.321 -4.612 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.706 6.531 -6.805 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.823 5.004 -3.066 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.482 4.144 -7.206 1.00 0.00 H new ATOM 502 N SER A 36 0.296 8.897 -2.301 1.00 0.00 N ATOM 503 CA SER A 36 0.671 9.959 -1.375 1.00 0.00 C ATOM 504 C SER A 36 1.735 10.864 -1.988 1.00 0.00 C ATOM 505 O SER A 36 1.655 12.088 -1.893 1.00 0.00 O ATOM 506 CB SER A 36 1.186 9.362 -0.064 1.00 0.00 C ATOM 507 OG SER A 36 2.386 8.638 -0.270 1.00 0.00 O ATOM 0 H SER A 36 0.205 7.976 -1.872 1.00 0.00 H new ATOM 0 HA SER A 36 -0.216 10.559 -1.170 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.358 10.159 0.659 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.429 8.703 0.362 1.00 0.00 H new ATOM 0 HG SER A 36 2.695 8.268 0.583 1.00 0.00 H new ATOM 513 N GLY A 37 2.733 10.251 -2.617 1.00 0.00 N ATOM 514 CA GLY A 37 3.800 11.015 -3.237 1.00 0.00 C ATOM 515 C GLY A 37 3.280 12.188 -4.045 1.00 0.00 C ATOM 516 O GLY A 37 3.578 13.341 -3.738 1.00 0.00 O ATOM 0 H GLY A 37 2.822 9.239 -2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.476 11.381 -2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.382 10.360 -3.886 1.00 0.00 H new ATOM 520 N GLU A 38 2.500 11.891 -5.080 1.00 0.00 N ATOM 521 CA GLU A 38 1.940 12.931 -5.935 1.00 0.00 C ATOM 522 C GLU A 38 0.542 12.548 -6.413 1.00 0.00 C ATOM 523 O GLU A 38 0.357 11.519 -7.064 1.00 0.00 O ATOM 524 CB GLU A 38 2.852 13.179 -7.139 1.00 0.00 C ATOM 525 CG GLU A 38 3.972 14.167 -6.861 1.00 0.00 C ATOM 526 CD GLU A 38 3.457 15.544 -6.490 1.00 0.00 C ATOM 527 OE1 GLU A 38 2.813 16.187 -7.345 1.00 0.00 O ATOM 528 OE2 GLU A 38 3.698 15.978 -5.344 1.00 0.00 O ATOM 0 H GLU A 38 2.242 10.941 -5.346 1.00 0.00 H new ATOM 0 HA GLU A 38 1.867 13.847 -5.349 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.286 12.231 -7.457 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.251 13.549 -7.970 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.595 13.786 -6.052 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.608 14.247 -7.742 1.00 0.00 H new ATOM 535 N ARG A 39 -0.439 13.383 -6.084 1.00 0.00 N ATOM 536 CA ARG A 39 -1.820 13.131 -6.477 1.00 0.00 C ATOM 537 C ARG A 39 -1.953 13.088 -7.997 1.00 0.00 C ATOM 538 O ARG A 39 -1.287 13.825 -8.724 1.00 0.00 O ATOM 539 CB ARG A 39 -2.740 14.211 -5.904 1.00 0.00 C ATOM 540 CG ARG A 39 -3.163 13.951 -4.468 1.00 0.00 C ATOM 541 CD ARG A 39 -3.824 15.174 -3.852 1.00 0.00 C ATOM 542 NE ARG A 39 -5.269 15.181 -4.065 1.00 0.00 N ATOM 543 CZ ARG A 39 -6.031 16.256 -3.899 1.00 0.00 C ATOM 544 NH1 ARG A 39 -5.489 17.405 -3.521 1.00 0.00 N ATOM 545 NH2 ARG A 39 -7.339 16.183 -4.112 1.00 0.00 N ATOM 0 H ARG A 39 -0.303 14.239 -5.547 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.115 12.161 -6.076 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.232 15.174 -5.956 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.630 14.287 -6.528 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.854 13.109 -4.438 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.292 13.670 -3.876 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.615 15.199 -2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.390 16.076 -4.283 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.717 14.313 -4.357 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.484 17.465 -3.357 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.077 18.229 -3.394 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.760 15.301 -4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.923 17.009 -3.984 1.00 0.00 H new ATOM 559 N PRO A 40 -2.834 12.204 -8.489 1.00 0.00 N ATOM 560 CA PRO A 40 -3.076 12.043 -9.925 1.00 0.00 C ATOM 561 C PRO A 40 -3.795 13.244 -10.530 1.00 0.00 C ATOM 562 O PRO A 40 -4.342 14.079 -9.811 1.00 0.00 O ATOM 563 CB PRO A 40 -3.961 10.796 -9.999 1.00 0.00 C ATOM 564 CG PRO A 40 -4.642 10.737 -8.675 1.00 0.00 C ATOM 565 CD PRO A 40 -3.662 11.293 -7.680 1.00 0.00 C ATOM 0 HA PRO A 40 -2.146 11.956 -10.487 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.683 10.870 -10.813 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.368 9.900 -10.180 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.563 11.320 -8.683 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.916 9.713 -8.422 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.167 11.821 -6.871 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.063 10.505 -7.222 1.00 0.00 H new ATOM 573 N SER A 41 -3.790 13.324 -11.857 1.00 0.00 N ATOM 574 CA SER A 41 -4.439 14.425 -12.559 1.00 0.00 C ATOM 575 C SER A 41 -5.954 14.243 -12.571 1.00 0.00 C ATOM 576 O SER A 41 -6.485 13.413 -13.307 1.00 0.00 O ATOM 577 CB SER A 41 -3.914 14.525 -13.992 1.00 0.00 C ATOM 578 OG SER A 41 -2.500 14.615 -14.013 1.00 0.00 O ATOM 0 H SER A 41 -3.344 12.639 -12.467 1.00 0.00 H new ATOM 0 HA SER A 41 -4.205 15.349 -12.030 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.234 13.653 -14.561 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.344 15.400 -14.480 1.00 0.00 H new ATOM 0 HG SER A 41 -2.190 14.676 -14.941 1.00 0.00 H new ATOM 584 N GLY A 42 -6.644 15.028 -11.749 1.00 0.00 N ATOM 585 CA GLY A 42 -8.091 14.939 -11.680 1.00 0.00 C ATOM 586 C GLY A 42 -8.565 13.598 -11.157 1.00 0.00 C ATOM 587 O GLY A 42 -7.950 12.560 -11.400 1.00 0.00 O ATOM 0 H GLY A 42 -6.227 15.723 -11.130 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.470 15.732 -11.035 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.510 15.107 -12.672 1.00 0.00 H new ATOM 591 N PRO A 43 -9.684 13.609 -10.417 1.00 0.00 N ATOM 592 CA PRO A 43 -10.264 12.392 -9.841 1.00 0.00 C ATOM 593 C PRO A 43 -10.859 11.474 -10.903 1.00 0.00 C ATOM 594 O PRO A 43 -11.786 11.856 -11.618 1.00 0.00 O ATOM 595 CB PRO A 43 -11.363 12.926 -8.919 1.00 0.00 C ATOM 596 CG PRO A 43 -11.733 14.249 -9.495 1.00 0.00 C ATOM 597 CD PRO A 43 -10.469 14.810 -10.086 1.00 0.00 C ATOM 0 HA PRO A 43 -9.516 11.786 -9.330 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.220 12.252 -8.893 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -11.005 13.027 -7.894 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.506 14.141 -10.256 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.132 14.911 -8.727 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.672 15.413 -10.971 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.944 15.450 -9.377 1.00 0.00 H new ATOM 605 N SER A 44 -10.321 10.263 -11.001 1.00 0.00 N ATOM 606 CA SER A 44 -10.796 9.292 -11.979 1.00 0.00 C ATOM 607 C SER A 44 -11.924 8.444 -11.398 1.00 0.00 C ATOM 608 O SER A 44 -12.956 8.242 -12.037 1.00 0.00 O ATOM 609 CB SER A 44 -9.647 8.390 -12.434 1.00 0.00 C ATOM 610 OG SER A 44 -9.217 7.542 -11.384 1.00 0.00 O ATOM 0 H SER A 44 -9.555 9.931 -10.415 1.00 0.00 H new ATOM 0 HA SER A 44 -11.181 9.839 -12.840 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.968 7.787 -13.284 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.813 9.003 -12.775 1.00 0.00 H new ATOM 0 HG SER A 44 -8.483 6.975 -11.701 1.00 0.00 H new ATOM 616 N SER A 45 -11.717 7.949 -10.182 1.00 0.00 N ATOM 617 CA SER A 45 -12.714 7.119 -9.515 1.00 0.00 C ATOM 618 C SER A 45 -12.883 7.538 -8.058 1.00 0.00 C ATOM 619 O SER A 45 -12.132 8.370 -7.548 1.00 0.00 O ATOM 620 CB SER A 45 -12.313 5.645 -9.590 1.00 0.00 C ATOM 621 OG SER A 45 -12.325 5.181 -10.929 1.00 0.00 O ATOM 0 H SER A 45 -10.869 8.108 -9.639 1.00 0.00 H new ATOM 0 HA SER A 45 -13.666 7.256 -10.027 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.318 5.513 -9.165 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.998 5.047 -8.989 1.00 0.00 H new ATOM 0 HG SER A 45 -12.064 4.237 -10.950 1.00 0.00 H new ATOM 627 N GLY A 46 -13.875 6.956 -7.392 1.00 0.00 N ATOM 628 CA GLY A 46 -14.126 7.281 -6.000 1.00 0.00 C ATOM 629 C GLY A 46 -13.246 6.489 -5.052 1.00 0.00 C ATOM 630 O GLY A 46 -13.752 5.606 -4.362 1.00 0.00 O ATOM 0 H GLY A 46 -14.510 6.265 -7.792 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -13.958 8.346 -5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -15.173 7.086 -5.768 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 201 -3.796 2.539 -5.451 1.00 0.00 ZN