USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 307 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 USER MOD Single : A 6 SER OG : rot 141:sc= 0.0763 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 14 GLN : amide:sc= 0.681 K(o=0.68,f=-0.66) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -145:sc= -1.7 (180deg=-4.7!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.356 F(o=-1.3,f=-0.36) USER MOD Single : A 23 SER OG : rot 78:sc= -0.366 USER MOD Single : A 25 SER OG : rot 86:sc= 0.174 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 174:sc= 0.834 USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.026 (180deg=-0.196) USER MOD Single : A 34 SER OG : rot -27:sc= 0.0841 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 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 33:sc= 0.296 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.461 -15.237 6.937 1.00 0.00 N ATOM 2 CA GLY A 1 16.718 -15.328 8.180 1.00 0.00 C ATOM 3 C GLY A 1 15.288 -14.846 8.038 1.00 0.00 C ATOM 4 O GLY A 1 15.046 -13.662 7.805 1.00 0.00 O ATOM 0 H1 GLY A 1 18.432 -15.578 7.087 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.997 -15.821 6.212 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.487 -14.247 6.620 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.717 -16.362 8.524 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.223 -14.738 8.945 1.00 0.00 H new ATOM 8 N SER A 2 14.339 -15.765 8.177 1.00 0.00 N ATOM 9 CA SER A 2 12.925 -15.428 8.057 1.00 0.00 C ATOM 10 C SER A 2 12.456 -14.614 9.259 1.00 0.00 C ATOM 11 O SER A 2 11.841 -13.559 9.106 1.00 0.00 O ATOM 12 CB SER A 2 12.085 -16.700 7.930 1.00 0.00 C ATOM 13 OG SER A 2 12.486 -17.466 6.807 1.00 0.00 O ATOM 0 H SER A 2 14.523 -16.749 8.373 1.00 0.00 H new ATOM 0 HA SER A 2 12.796 -14.824 7.159 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.185 -17.298 8.836 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.032 -16.436 7.837 1.00 0.00 H new ATOM 0 HG SER A 2 11.935 -18.274 6.749 1.00 0.00 H new ATOM 19 N SER A 3 12.752 -15.112 10.455 1.00 0.00 N ATOM 20 CA SER A 3 12.359 -14.434 11.685 1.00 0.00 C ATOM 21 C SER A 3 13.327 -13.302 12.014 1.00 0.00 C ATOM 22 O SER A 3 14.494 -13.336 11.628 1.00 0.00 O ATOM 23 CB SER A 3 12.305 -15.428 12.846 1.00 0.00 C ATOM 24 OG SER A 3 11.179 -16.282 12.736 1.00 0.00 O ATOM 0 H SER A 3 13.263 -15.983 10.599 1.00 0.00 H new ATOM 0 HA SER A 3 11.367 -14.008 11.535 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.217 -16.024 12.861 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.263 -14.886 13.791 1.00 0.00 H new ATOM 0 HG SER A 3 11.169 -16.909 13.489 1.00 0.00 H new ATOM 30 N GLY A 4 12.831 -12.297 12.731 1.00 0.00 N ATOM 31 CA GLY A 4 13.664 -11.168 13.101 1.00 0.00 C ATOM 32 C GLY A 4 13.598 -10.043 12.087 1.00 0.00 C ATOM 33 O GLY A 4 12.547 -9.432 11.896 1.00 0.00 O ATOM 0 H GLY A 4 11.867 -12.245 13.062 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.351 -10.793 14.076 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.697 -11.501 13.204 1.00 0.00 H new ATOM 37 N SER A 5 14.724 -9.767 11.438 1.00 0.00 N ATOM 38 CA SER A 5 14.792 -8.704 10.442 1.00 0.00 C ATOM 39 C SER A 5 15.992 -8.898 9.520 1.00 0.00 C ATOM 40 O SER A 5 17.109 -9.134 9.979 1.00 0.00 O ATOM 41 CB SER A 5 14.877 -7.339 11.128 1.00 0.00 C ATOM 42 OG SER A 5 14.432 -6.306 10.265 1.00 0.00 O ATOM 0 H SER A 5 15.602 -10.265 11.584 1.00 0.00 H new ATOM 0 HA SER A 5 13.884 -8.745 9.840 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.272 -7.346 12.035 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.905 -7.145 11.433 1.00 0.00 H new ATOM 0 HG SER A 5 14.495 -5.444 10.727 1.00 0.00 H new ATOM 48 N SER A 6 15.751 -8.797 8.217 1.00 0.00 N ATOM 49 CA SER A 6 16.811 -8.965 7.229 1.00 0.00 C ATOM 50 C SER A 6 16.978 -7.701 6.391 1.00 0.00 C ATOM 51 O SER A 6 17.148 -7.767 5.175 1.00 0.00 O ATOM 52 CB SER A 6 16.504 -10.157 6.320 1.00 0.00 C ATOM 53 OG SER A 6 16.250 -11.326 7.079 1.00 0.00 O ATOM 0 H SER A 6 14.832 -8.600 7.821 1.00 0.00 H new ATOM 0 HA SER A 6 17.744 -9.153 7.761 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.639 -9.930 5.697 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.344 -10.332 5.648 1.00 0.00 H new ATOM 0 HG SER A 6 15.515 -11.829 6.670 1.00 0.00 H new ATOM 59 N GLY A 7 16.927 -6.549 7.053 1.00 0.00 N ATOM 60 CA GLY A 7 17.074 -5.285 6.355 1.00 0.00 C ATOM 61 C GLY A 7 16.234 -4.183 6.968 1.00 0.00 C ATOM 62 O GLY A 7 15.264 -4.452 7.678 1.00 0.00 O ATOM 0 H GLY A 7 16.787 -6.469 8.060 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.122 -4.987 6.366 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.791 -5.415 5.311 1.00 0.00 H new ATOM 66 N THR A 8 16.606 -2.936 6.696 1.00 0.00 N ATOM 67 CA THR A 8 15.882 -1.788 7.228 1.00 0.00 C ATOM 68 C THR A 8 15.783 -0.673 6.194 1.00 0.00 C ATOM 69 O THR A 8 16.781 -0.041 5.850 1.00 0.00 O ATOM 70 CB THR A 8 16.558 -1.237 8.498 1.00 0.00 C ATOM 71 OG1 THR A 8 15.846 -0.089 8.973 1.00 0.00 O ATOM 72 CG2 THR A 8 18.007 -0.863 8.221 1.00 0.00 C ATOM 0 H THR A 8 17.405 -2.695 6.110 1.00 0.00 H new ATOM 0 HA THR A 8 14.880 -2.135 7.480 1.00 0.00 H new ATOM 0 HB THR A 8 16.540 -2.016 9.260 1.00 0.00 H new ATOM 0 HG1 THR A 8 16.281 0.254 9.781 1.00 0.00 H new ATOM 0 HG21 THR A 8 18.464 -0.476 9.132 1.00 0.00 H new ATOM 0 HG22 THR A 8 18.553 -1.745 7.888 1.00 0.00 H new ATOM 0 HG23 THR A 8 18.043 -0.099 7.445 1.00 0.00 H new ATOM 80 N GLY A 9 14.571 -0.435 5.702 1.00 0.00 N ATOM 81 CA GLY A 9 14.364 0.606 4.711 1.00 0.00 C ATOM 82 C GLY A 9 12.897 0.923 4.502 1.00 0.00 C ATOM 83 O GLY A 9 12.193 1.284 5.445 1.00 0.00 O ATOM 0 H GLY A 9 13.729 -0.944 5.971 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.887 1.510 5.023 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.804 0.294 3.764 1.00 0.00 H new ATOM 87 N GLU A 10 12.435 0.791 3.263 1.00 0.00 N ATOM 88 CA GLU A 10 11.042 1.069 2.934 1.00 0.00 C ATOM 89 C GLU A 10 10.502 0.043 1.942 1.00 0.00 C ATOM 90 O GLU A 10 11.264 -0.685 1.306 1.00 0.00 O ATOM 91 CB GLU A 10 10.904 2.478 2.353 1.00 0.00 C ATOM 92 CG GLU A 10 11.601 2.656 1.014 1.00 0.00 C ATOM 93 CD GLU A 10 11.367 4.027 0.412 1.00 0.00 C ATOM 94 OE1 GLU A 10 11.646 5.033 1.097 1.00 0.00 O ATOM 95 OE2 GLU A 10 10.903 4.094 -0.746 1.00 0.00 O ATOM 0 H GLU A 10 13.005 0.493 2.471 1.00 0.00 H new ATOM 0 HA GLU A 10 10.458 1.003 3.852 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.846 2.711 2.236 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.312 3.196 3.064 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.672 2.498 1.142 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.247 1.894 0.320 1.00 0.00 H new ATOM 102 N LYS A 11 9.180 -0.010 1.815 1.00 0.00 N ATOM 103 CA LYS A 11 8.535 -0.945 0.901 1.00 0.00 C ATOM 104 C LYS A 11 8.329 -0.311 -0.471 1.00 0.00 C ATOM 105 O LYS A 11 7.655 0.709 -0.615 1.00 0.00 O ATOM 106 CB LYS A 11 7.190 -1.402 1.471 1.00 0.00 C ATOM 107 CG LYS A 11 7.188 -1.549 2.982 1.00 0.00 C ATOM 108 CD LYS A 11 7.849 -2.846 3.417 1.00 0.00 C ATOM 109 CE LYS A 11 9.343 -2.665 3.637 1.00 0.00 C ATOM 110 NZ LYS A 11 9.648 -2.196 5.017 1.00 0.00 N ATOM 0 H LYS A 11 8.534 0.584 2.334 1.00 0.00 H new ATOM 0 HA LYS A 11 9.187 -1.811 0.787 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.421 -0.685 1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.920 -2.357 1.021 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.711 -0.705 3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.162 -1.521 3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.385 -3.201 4.337 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.682 -3.612 2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.854 -3.610 3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.732 -1.947 2.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.676 -2.085 5.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.181 -1.282 5.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.300 -2.893 5.706 1.00 0.00 H new ATOM 124 N PRO A 12 8.922 -0.928 -1.504 1.00 0.00 N ATOM 125 CA PRO A 12 8.816 -0.442 -2.883 1.00 0.00 C ATOM 126 C PRO A 12 7.414 -0.620 -3.454 1.00 0.00 C ATOM 127 O PRO A 12 6.909 0.245 -4.170 1.00 0.00 O ATOM 128 CB PRO A 12 9.818 -1.314 -3.644 1.00 0.00 C ATOM 129 CG PRO A 12 9.922 -2.563 -2.840 1.00 0.00 C ATOM 130 CD PRO A 12 9.741 -2.148 -1.406 1.00 0.00 C ATOM 0 HA PRO A 12 9.019 0.627 -2.955 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.472 -1.523 -4.656 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.785 -0.819 -3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.160 -3.283 -3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.889 -3.043 -2.988 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.241 -2.922 -0.824 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.697 -1.952 -0.921 1.00 0.00 H new ATOM 138 N PHE A 13 6.788 -1.748 -3.133 1.00 0.00 N ATOM 139 CA PHE A 13 5.443 -2.040 -3.616 1.00 0.00 C ATOM 140 C PHE A 13 4.432 -1.981 -2.474 1.00 0.00 C ATOM 141 O PHE A 13 4.768 -2.244 -1.320 1.00 0.00 O ATOM 142 CB PHE A 13 5.403 -3.419 -4.277 1.00 0.00 C ATOM 143 CG PHE A 13 6.420 -3.590 -5.369 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.155 -3.149 -6.655 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.641 -4.191 -5.109 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.089 -3.305 -7.662 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.579 -4.350 -6.112 1.00 0.00 C ATOM 148 CZ PHE A 13 8.303 -3.905 -7.390 1.00 0.00 C ATOM 0 H PHE A 13 7.190 -2.474 -2.541 1.00 0.00 H new ATOM 0 HA PHE A 13 5.176 -1.284 -4.355 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.566 -4.183 -3.516 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.408 -3.587 -4.689 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.208 -2.678 -6.873 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.863 -4.539 -4.111 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.870 -2.958 -8.661 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.526 -4.822 -5.896 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.035 -4.026 -8.175 1.00 0.00 H new ATOM 158 N GLN A 14 3.192 -1.635 -2.807 1.00 0.00 N ATOM 159 CA GLN A 14 2.132 -1.540 -1.810 1.00 0.00 C ATOM 160 C GLN A 14 0.794 -1.978 -2.396 1.00 0.00 C ATOM 161 O GLN A 14 0.631 -2.050 -3.615 1.00 0.00 O ATOM 162 CB GLN A 14 2.027 -0.109 -1.281 1.00 0.00 C ATOM 163 CG GLN A 14 0.976 0.063 -0.196 1.00 0.00 C ATOM 164 CD GLN A 14 1.073 1.405 0.503 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.698 2.337 -0.003 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.452 1.510 1.672 1.00 0.00 N ATOM 0 H GLN A 14 2.897 -1.416 -3.759 1.00 0.00 H new ATOM 0 HA GLN A 14 2.382 -2.207 -0.985 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.997 0.196 -0.888 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.794 0.560 -2.110 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.016 -0.042 -0.636 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.085 -0.734 0.539 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.055 0.711 2.054 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.481 2.389 2.188 1.00 0.00 H new ATOM 175 N CYS A 15 -0.162 -2.270 -1.521 1.00 0.00 N ATOM 176 CA CYS A 15 -1.487 -2.702 -1.950 1.00 0.00 C ATOM 177 C CYS A 15 -2.436 -1.513 -2.064 1.00 0.00 C ATOM 178 O CYS A 15 -2.765 -0.868 -1.068 1.00 0.00 O ATOM 179 CB CYS A 15 -2.054 -3.729 -0.968 1.00 0.00 C ATOM 180 SG CYS A 15 -3.297 -4.845 -1.695 1.00 0.00 S ATOM 0 H CYS A 15 -0.044 -2.215 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.391 -3.163 -2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.234 -4.326 -0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.503 -3.202 -0.126 1.00 0.00 H new ATOM 185 N LYS A 16 -2.874 -1.228 -3.286 1.00 0.00 N ATOM 186 CA LYS A 16 -3.787 -0.118 -3.533 1.00 0.00 C ATOM 187 C LYS A 16 -5.201 -0.466 -3.080 1.00 0.00 C ATOM 188 O LYS A 16 -6.125 0.332 -3.235 1.00 0.00 O ATOM 189 CB LYS A 16 -3.790 0.245 -5.019 1.00 0.00 C ATOM 190 CG LYS A 16 -2.414 0.579 -5.567 1.00 0.00 C ATOM 191 CD LYS A 16 -1.855 1.845 -4.941 1.00 0.00 C ATOM 192 CE LYS A 16 -0.600 2.316 -5.660 1.00 0.00 C ATOM 193 NZ LYS A 16 0.616 1.610 -5.172 1.00 0.00 N ATOM 0 H LYS A 16 -2.611 -1.751 -4.121 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.441 0.740 -2.957 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.205 -0.588 -5.587 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.450 1.098 -5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.735 -0.252 -5.377 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.473 0.702 -6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.610 2.631 -4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.627 1.663 -3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.711 2.150 -6.731 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.480 3.390 -5.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.450 1.959 -5.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.737 1.789 -4.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.512 0.588 -5.334 1.00 0.00 H new ATOM 207 N GLU A 17 -5.361 -1.660 -2.519 1.00 0.00 N ATOM 208 CA GLU A 17 -6.664 -2.112 -2.044 1.00 0.00 C ATOM 209 C GLU A 17 -6.829 -1.824 -0.554 1.00 0.00 C ATOM 210 O GLU A 17 -7.824 -1.234 -0.131 1.00 0.00 O ATOM 211 CB GLU A 17 -6.837 -3.609 -2.307 1.00 0.00 C ATOM 212 CG GLU A 17 -6.452 -4.028 -3.716 1.00 0.00 C ATOM 213 CD GLU A 17 -7.289 -3.341 -4.778 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.500 -3.146 -4.543 1.00 0.00 O ATOM 215 OE2 GLU A 17 -6.734 -3.001 -5.843 1.00 0.00 O ATOM 0 H GLU A 17 -4.606 -2.332 -2.382 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.431 -1.564 -2.590 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.232 -4.167 -1.593 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.876 -3.883 -2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.400 -3.800 -3.884 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.563 -5.108 -3.813 1.00 0.00 H new ATOM 222 N CYS A 18 -5.847 -2.245 0.236 1.00 0.00 N ATOM 223 CA CYS A 18 -5.882 -2.034 1.678 1.00 0.00 C ATOM 224 C CYS A 18 -4.638 -1.287 2.149 1.00 0.00 C ATOM 225 O CYS A 18 -4.631 -0.687 3.224 1.00 0.00 O ATOM 226 CB CYS A 18 -5.992 -3.375 2.408 1.00 0.00 C ATOM 227 SG CYS A 18 -4.619 -4.522 2.066 1.00 0.00 S ATOM 0 H CYS A 18 -5.017 -2.734 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.758 -1.428 1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.038 -3.190 3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.930 -3.854 2.127 1.00 0.00 H new ATOM 232 N GLY A 19 -3.587 -1.328 1.337 1.00 0.00 N ATOM 233 CA GLY A 19 -2.352 -0.651 1.687 1.00 0.00 C ATOM 234 C GLY A 19 -1.249 -1.618 2.070 1.00 0.00 C ATOM 235 O GLY A 19 -0.133 -1.205 2.383 1.00 0.00 O ATOM 0 H GLY A 19 -3.568 -1.818 0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.022 -0.044 0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.538 0.031 2.517 1.00 0.00 H new ATOM 239 N MET A 20 -1.562 -2.909 2.048 1.00 0.00 N ATOM 240 CA MET A 20 -0.589 -3.938 2.397 1.00 0.00 C ATOM 241 C MET A 20 0.699 -3.760 1.600 1.00 0.00 C ATOM 242 O MET A 20 0.668 -3.599 0.380 1.00 0.00 O ATOM 243 CB MET A 20 -1.172 -5.329 2.143 1.00 0.00 C ATOM 244 CG MET A 20 -1.930 -5.897 3.332 1.00 0.00 C ATOM 245 SD MET A 20 -0.854 -6.759 4.494 1.00 0.00 S ATOM 246 CE MET A 20 -0.218 -8.073 3.455 1.00 0.00 C ATOM 0 H MET A 20 -2.482 -3.268 1.792 1.00 0.00 H new ATOM 0 HA MET A 20 -0.356 -3.838 3.457 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.842 -5.282 1.284 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.363 -6.010 1.879 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.444 -5.088 3.851 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.697 -6.584 2.974 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.085 -8.976 4.051 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.923 -8.272 2.648 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.741 -7.772 3.034 1.00 0.00 H new ATOM 256 N ASN A 21 1.830 -3.789 2.297 1.00 0.00 N ATOM 257 CA ASN A 21 3.129 -3.631 1.653 1.00 0.00 C ATOM 258 C ASN A 21 3.771 -4.988 1.381 1.00 0.00 C ATOM 259 O ASN A 21 3.555 -5.948 2.121 1.00 0.00 O ATOM 260 CB ASN A 21 4.055 -2.782 2.528 1.00 0.00 C ATOM 261 CG ASN A 21 4.091 -3.261 3.966 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.670 -4.436 4.183 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 3.604 -2.583 4.871 1.00 0.00 N flip ATOM 0 H ASN A 21 1.873 -3.920 3.308 1.00 0.00 H new ATOM 0 HA ASN A 21 2.975 -3.125 0.700 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.063 -2.806 2.115 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.724 -1.744 2.502 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.169 -1.685 4.658 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.636 -2.919 5.834 1.00 0.00 H new ATOM 270 N PHE A 22 4.562 -5.059 0.316 1.00 0.00 N ATOM 271 CA PHE A 22 5.236 -6.298 -0.054 1.00 0.00 C ATOM 272 C PHE A 22 6.628 -6.015 -0.611 1.00 0.00 C ATOM 273 O PHE A 22 6.787 -5.229 -1.545 1.00 0.00 O ATOM 274 CB PHE A 22 4.408 -7.065 -1.087 1.00 0.00 C ATOM 275 CG PHE A 22 3.062 -7.495 -0.577 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.000 -6.605 -0.551 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.859 -8.788 -0.123 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.760 -6.998 -0.082 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.622 -9.186 0.346 1.00 0.00 C ATOM 280 CZ PHE A 22 0.571 -8.290 0.368 1.00 0.00 C ATOM 0 H PHE A 22 4.752 -4.273 -0.306 1.00 0.00 H new ATOM 0 HA PHE A 22 5.340 -6.907 0.844 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.271 -6.438 -1.968 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.965 -7.946 -1.406 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.142 -5.593 -0.901 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.677 -9.493 -0.136 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.060 -6.295 -0.068 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.477 -10.198 0.695 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.396 -8.599 0.736 1.00 0.00 H new ATOM 290 N SER A 23 7.634 -6.661 -0.030 1.00 0.00 N ATOM 291 CA SER A 23 9.014 -6.476 -0.464 1.00 0.00 C ATOM 292 C SER A 23 9.162 -6.786 -1.951 1.00 0.00 C ATOM 293 O SER A 23 9.732 -5.999 -2.706 1.00 0.00 O ATOM 294 CB SER A 23 9.951 -7.369 0.350 1.00 0.00 C ATOM 295 OG SER A 23 9.603 -8.736 0.210 1.00 0.00 O ATOM 0 H SER A 23 7.519 -7.317 0.742 1.00 0.00 H new ATOM 0 HA SER A 23 9.284 -5.433 -0.299 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.979 -7.217 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.907 -7.085 1.401 1.00 0.00 H new ATOM 0 HG SER A 23 9.937 -9.072 -0.648 1.00 0.00 H new ATOM 301 N TRP A 24 8.644 -7.938 -2.363 1.00 0.00 N ATOM 302 CA TRP A 24 8.718 -8.353 -3.759 1.00 0.00 C ATOM 303 C TRP A 24 7.592 -7.727 -4.573 1.00 0.00 C ATOM 304 O TRP A 24 6.661 -7.144 -4.017 1.00 0.00 O ATOM 305 CB TRP A 24 8.653 -9.877 -3.863 1.00 0.00 C ATOM 306 CG TRP A 24 9.231 -10.579 -2.671 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.631 -10.764 -1.459 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.524 -11.188 -2.579 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.474 -11.451 -0.617 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.640 -11.723 -1.281 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.593 -11.334 -3.466 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.784 -12.392 -0.852 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.728 -11.998 -3.039 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.816 -12.520 -1.742 1.00 0.00 C ATOM 0 H TRP A 24 8.169 -8.601 -1.750 1.00 0.00 H new ATOM 0 HA TRP A 24 9.669 -8.008 -4.165 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.614 -10.182 -3.986 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.187 -10.196 -4.758 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.640 -10.421 -1.199 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.265 -11.715 0.346 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.534 -10.935 -4.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.854 -12.795 0.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.561 -12.116 -3.717 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.716 -13.034 -1.438 1.00 0.00 H new ATOM 325 N SER A 25 7.682 -7.851 -5.894 1.00 0.00 N ATOM 326 CA SER A 25 6.671 -7.294 -6.785 1.00 0.00 C ATOM 327 C SER A 25 5.505 -8.263 -6.957 1.00 0.00 C ATOM 328 O SER A 25 4.365 -7.945 -6.617 1.00 0.00 O ATOM 329 CB SER A 25 7.285 -6.970 -8.148 1.00 0.00 C ATOM 330 OG SER A 25 6.332 -6.370 -9.007 1.00 0.00 O ATOM 0 H SER A 25 8.445 -8.332 -6.370 1.00 0.00 H new ATOM 0 HA SER A 25 6.294 -6.375 -6.337 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.134 -6.300 -8.018 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.667 -7.883 -8.605 1.00 0.00 H new ATOM 0 HG SER A 25 6.310 -5.403 -8.846 1.00 0.00 H new ATOM 336 N CYS A 26 5.800 -9.445 -7.486 1.00 0.00 N ATOM 337 CA CYS A 26 4.776 -10.461 -7.705 1.00 0.00 C ATOM 338 C CYS A 26 4.018 -10.756 -6.415 1.00 0.00 C ATOM 339 O CYS A 26 2.788 -10.778 -6.398 1.00 0.00 O ATOM 340 CB CYS A 26 5.410 -11.745 -8.243 1.00 0.00 C ATOM 341 SG CYS A 26 6.064 -11.598 -9.922 1.00 0.00 S ATOM 0 H CYS A 26 6.739 -9.724 -7.771 1.00 0.00 H new ATOM 0 HA CYS A 26 4.069 -10.077 -8.440 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.217 -12.046 -7.575 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.666 -12.541 -8.223 1.00 0.00 H new ATOM 0 HG CYS A 26 6.581 -12.733 -10.287 1.00 0.00 H new ATOM 347 N SER A 27 4.761 -10.983 -5.337 1.00 0.00 N ATOM 348 CA SER A 27 4.159 -11.282 -4.042 1.00 0.00 C ATOM 349 C SER A 27 2.853 -10.515 -3.861 1.00 0.00 C ATOM 350 O SER A 27 1.806 -11.104 -3.591 1.00 0.00 O ATOM 351 CB SER A 27 5.130 -10.934 -2.912 1.00 0.00 C ATOM 352 OG SER A 27 6.271 -11.773 -2.944 1.00 0.00 O ATOM 0 H SER A 27 5.781 -10.966 -5.334 1.00 0.00 H new ATOM 0 HA SER A 27 3.941 -12.349 -4.007 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.438 -9.892 -3.001 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.626 -11.036 -1.951 1.00 0.00 H new ATOM 0 HG SER A 27 6.918 -11.471 -2.273 1.00 0.00 H new ATOM 358 N LEU A 28 2.923 -9.196 -4.010 1.00 0.00 N ATOM 359 CA LEU A 28 1.747 -8.346 -3.862 1.00 0.00 C ATOM 360 C LEU A 28 0.563 -8.916 -4.636 1.00 0.00 C ATOM 361 O LEU A 28 -0.532 -9.066 -4.094 1.00 0.00 O ATOM 362 CB LEU A 28 2.054 -6.929 -4.349 1.00 0.00 C ATOM 363 CG LEU A 28 0.849 -6.004 -4.526 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.016 -5.962 -3.254 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.303 -4.605 -4.915 1.00 0.00 C ATOM 0 H LEU A 28 3.782 -8.693 -4.233 1.00 0.00 H new ATOM 0 HA LEU A 28 1.484 -8.312 -2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.742 -6.465 -3.643 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.576 -6.999 -5.303 1.00 0.00 H new ATOM 0 HG LEU A 28 0.227 -6.399 -5.330 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.837 -5.299 -3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.340 -6.965 -3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.627 -5.592 -2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.432 -3.961 -5.037 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.947 -4.201 -4.134 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.855 -4.650 -5.854 1.00 0.00 H new ATOM 377 N PHE A 29 0.790 -9.235 -5.906 1.00 0.00 N ATOM 378 CA PHE A 29 -0.257 -9.790 -6.755 1.00 0.00 C ATOM 379 C PHE A 29 -0.969 -10.945 -6.056 1.00 0.00 C ATOM 380 O PHE A 29 -2.198 -11.011 -6.034 1.00 0.00 O ATOM 381 CB PHE A 29 0.333 -10.269 -8.083 1.00 0.00 C ATOM 382 CG PHE A 29 -0.682 -10.376 -9.185 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.356 -9.253 -9.636 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.961 -11.601 -9.770 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.290 -9.349 -10.651 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.894 -11.702 -10.785 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.560 -10.575 -11.225 1.00 0.00 C ATOM 0 H PHE A 29 1.691 -9.118 -6.370 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.985 -9.003 -6.952 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.121 -9.581 -8.391 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.800 -11.243 -7.934 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.150 -8.291 -9.190 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.444 -12.486 -9.429 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.808 -8.466 -10.994 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.102 -12.662 -11.234 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.291 -10.653 -12.017 1.00 0.00 H new ATOM 397 N LYS A 30 -0.186 -11.854 -5.485 1.00 0.00 N ATOM 398 CA LYS A 30 -0.739 -13.007 -4.783 1.00 0.00 C ATOM 399 C LYS A 30 -1.734 -12.568 -3.714 1.00 0.00 C ATOM 400 O LYS A 30 -2.652 -13.311 -3.363 1.00 0.00 O ATOM 401 CB LYS A 30 0.384 -13.828 -4.144 1.00 0.00 C ATOM 402 CG LYS A 30 0.014 -15.280 -3.902 1.00 0.00 C ATOM 403 CD LYS A 30 1.165 -16.053 -3.281 1.00 0.00 C ATOM 404 CE LYS A 30 1.231 -15.842 -1.776 1.00 0.00 C ATOM 405 NZ LYS A 30 0.115 -16.531 -1.070 1.00 0.00 N ATOM 0 H LYS A 30 0.833 -11.815 -5.494 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.264 -13.626 -5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.263 -13.788 -4.787 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.663 -13.370 -3.195 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.855 -15.330 -3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.271 -15.746 -4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.049 -17.115 -3.496 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.104 -15.737 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.184 -16.213 -1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.196 -14.775 -1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.342 -16.613 -0.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.760 -15.981 -1.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.017 -17.481 -1.473 1.00 0.00 H new ATOM 419 N HIS A 31 -1.546 -11.357 -3.199 1.00 0.00 N ATOM 420 CA HIS A 31 -2.429 -10.819 -2.170 1.00 0.00 C ATOM 421 C HIS A 31 -3.569 -10.020 -2.796 1.00 0.00 C ATOM 422 O HIS A 31 -4.711 -10.086 -2.340 1.00 0.00 O ATOM 423 CB HIS A 31 -1.641 -9.934 -1.204 1.00 0.00 C ATOM 424 CG HIS A 31 -2.509 -9.131 -0.284 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.722 -9.470 1.035 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.217 -7.998 -0.499 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.526 -8.581 1.591 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.840 -7.677 0.682 1.00 0.00 N ATOM 0 H HIS A 31 -0.791 -10.730 -3.477 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.856 -11.656 -1.618 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.977 -10.561 -0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.009 -9.256 -1.778 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.322 -10.280 1.508 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.280 -7.449 -1.427 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.868 -8.592 2.615 1.00 0.00 H new ATOM 436 N LEU A 32 -3.251 -9.265 -3.842 1.00 0.00 N ATOM 437 CA LEU A 32 -4.247 -8.452 -4.531 1.00 0.00 C ATOM 438 C LEU A 32 -5.483 -9.280 -4.872 1.00 0.00 C ATOM 439 O LEU A 32 -6.612 -8.799 -4.768 1.00 0.00 O ATOM 440 CB LEU A 32 -3.653 -7.853 -5.806 1.00 0.00 C ATOM 441 CG LEU A 32 -2.980 -6.488 -5.655 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.171 -6.151 -6.898 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.018 -5.408 -5.384 1.00 0.00 C ATOM 0 H LEU A 32 -2.311 -9.199 -4.232 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.546 -7.644 -3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.921 -8.554 -6.207 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.448 -7.764 -6.547 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.300 -6.532 -4.804 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.700 -5.176 -6.772 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.402 -6.909 -7.049 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.830 -6.126 -7.766 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.521 -4.444 -5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.723 -5.365 -6.214 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.554 -5.641 -4.464 1.00 0.00 H new ATOM 455 N ARG A 33 -5.261 -10.525 -5.278 1.00 0.00 N ATOM 456 CA ARG A 33 -6.356 -11.420 -5.634 1.00 0.00 C ATOM 457 C ARG A 33 -7.396 -11.476 -4.519 1.00 0.00 C ATOM 458 O ARG A 33 -8.589 -11.633 -4.777 1.00 0.00 O ATOM 459 CB ARG A 33 -5.822 -12.825 -5.920 1.00 0.00 C ATOM 460 CG ARG A 33 -5.087 -13.448 -4.745 1.00 0.00 C ATOM 461 CD ARG A 33 -6.036 -14.220 -3.841 1.00 0.00 C ATOM 462 NE ARG A 33 -5.482 -14.411 -2.503 1.00 0.00 N ATOM 463 CZ ARG A 33 -5.850 -15.394 -1.689 1.00 0.00 C ATOM 464 NH1 ARG A 33 -6.766 -16.272 -2.075 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.300 -15.502 -0.486 1.00 0.00 N ATOM 0 H ARG A 33 -4.333 -10.938 -5.369 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.833 -11.031 -6.533 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.654 -13.471 -6.201 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.149 -12.781 -6.777 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.309 -14.117 -5.114 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.589 -12.667 -4.170 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.983 -13.685 -3.768 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.252 -15.191 -4.286 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.774 -13.754 -2.176 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.190 -16.194 -2.999 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.046 -17.026 -1.448 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.594 -14.830 -0.186 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.583 -16.257 0.138 1.00 0.00 H new ATOM 479 N SER A 34 -6.934 -11.347 -3.279 1.00 0.00 N ATOM 480 CA SER A 34 -7.824 -11.387 -2.125 1.00 0.00 C ATOM 481 C SER A 34 -8.944 -10.361 -2.266 1.00 0.00 C ATOM 482 O SER A 34 -9.941 -10.410 -1.544 1.00 0.00 O ATOM 483 CB SER A 34 -7.037 -11.127 -0.839 1.00 0.00 C ATOM 484 OG SER A 34 -7.824 -11.406 0.306 1.00 0.00 O ATOM 0 H SER A 34 -5.949 -11.214 -3.048 1.00 0.00 H new ATOM 0 HA SER A 34 -8.270 -12.380 -2.075 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.140 -11.746 -0.827 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.708 -10.088 -0.814 1.00 0.00 H new ATOM 0 HG SER A 34 -8.772 -11.279 0.090 1.00 0.00 H new ATOM 490 N HIS A 35 -8.772 -9.431 -3.200 1.00 0.00 N ATOM 491 CA HIS A 35 -9.768 -8.393 -3.437 1.00 0.00 C ATOM 492 C HIS A 35 -10.581 -8.696 -4.692 1.00 0.00 C ATOM 493 O HIS A 35 -11.756 -8.341 -4.782 1.00 0.00 O ATOM 494 CB HIS A 35 -9.091 -7.028 -3.571 1.00 0.00 C ATOM 495 CG HIS A 35 -8.319 -6.621 -2.354 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.888 -5.953 -1.291 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.015 -6.791 -2.035 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.967 -5.729 -0.370 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.821 -6.228 -0.798 1.00 0.00 N ATOM 0 H HIS A 35 -7.952 -9.375 -3.805 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.445 -8.372 -2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.418 -7.048 -4.428 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.850 -6.274 -3.779 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.867 -5.675 -1.225 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.266 -7.279 -2.641 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.124 -5.224 0.572 1.00 0.00 H new ATOM 507 N GLU A 36 -9.947 -9.353 -5.658 1.00 0.00 N ATOM 508 CA GLU A 36 -10.612 -9.702 -6.908 1.00 0.00 C ATOM 509 C GLU A 36 -11.666 -10.781 -6.681 1.00 0.00 C ATOM 510 O GLU A 36 -12.584 -10.947 -7.484 1.00 0.00 O ATOM 511 CB GLU A 36 -9.589 -10.182 -7.939 1.00 0.00 C ATOM 512 CG GLU A 36 -9.250 -11.658 -7.819 1.00 0.00 C ATOM 513 CD GLU A 36 -8.531 -12.193 -9.042 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.926 -11.384 -9.776 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.574 -13.421 -9.266 1.00 0.00 O ATOM 0 H GLU A 36 -8.974 -9.654 -5.599 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.108 -8.808 -7.287 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.975 -9.987 -8.939 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.675 -9.598 -7.831 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.626 -11.813 -6.939 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.167 -12.226 -7.664 1.00 0.00 H new ATOM 522 N ARG A 37 -11.527 -11.513 -5.580 1.00 0.00 N ATOM 523 CA ARG A 37 -12.466 -12.578 -5.247 1.00 0.00 C ATOM 524 C ARG A 37 -12.916 -12.471 -3.793 1.00 0.00 C ATOM 525 O ARG A 37 -12.186 -11.963 -2.941 1.00 0.00 O ATOM 526 CB ARG A 37 -11.827 -13.946 -5.496 1.00 0.00 C ATOM 527 CG ARG A 37 -12.837 -15.075 -5.624 1.00 0.00 C ATOM 528 CD ARG A 37 -12.149 -16.426 -5.746 1.00 0.00 C ATOM 529 NE ARG A 37 -13.031 -17.440 -6.318 1.00 0.00 N ATOM 530 CZ ARG A 37 -12.841 -18.746 -6.173 1.00 0.00 C ATOM 531 NH1 ARG A 37 -11.805 -19.195 -5.477 1.00 0.00 N ATOM 532 NH2 ARG A 37 -13.687 -19.606 -6.724 1.00 0.00 N ATOM 0 H ARG A 37 -10.774 -11.388 -4.904 1.00 0.00 H new ATOM 0 HA ARG A 37 -13.341 -12.471 -5.888 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.230 -13.899 -6.407 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.143 -14.173 -4.678 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.494 -15.077 -4.754 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.466 -14.905 -6.498 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.260 -16.325 -6.369 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -11.813 -16.752 -4.762 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.837 -17.128 -6.859 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -11.152 -18.537 -5.052 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.661 -20.199 -5.367 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.485 -19.264 -7.260 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -13.540 -20.609 -6.612 1.00 0.00 H new ATOM 546 N THR A 38 -14.123 -12.954 -3.516 1.00 0.00 N ATOM 547 CA THR A 38 -14.671 -12.911 -2.166 1.00 0.00 C ATOM 548 C THR A 38 -15.596 -14.096 -1.910 1.00 0.00 C ATOM 549 O THR A 38 -16.469 -14.401 -2.723 1.00 0.00 O ATOM 550 CB THR A 38 -15.448 -11.605 -1.916 1.00 0.00 C ATOM 551 OG1 THR A 38 -14.555 -10.487 -1.962 1.00 0.00 O ATOM 552 CG2 THR A 38 -16.151 -11.643 -0.568 1.00 0.00 C ATOM 0 H THR A 38 -14.740 -13.379 -4.208 1.00 0.00 H new ATOM 0 HA THR A 38 -13.825 -12.959 -1.480 1.00 0.00 H new ATOM 0 HB THR A 38 -16.200 -11.501 -2.698 1.00 0.00 H new ATOM 0 HG1 THR A 38 -15.057 -9.660 -1.804 1.00 0.00 H new ATOM 0 HG21 THR A 38 -16.693 -10.710 -0.414 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.852 -12.478 -0.547 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.413 -11.769 0.224 1.00 0.00 H new ATOM 560 N ASP A 39 -15.399 -14.760 -0.777 1.00 0.00 N ATOM 561 CA ASP A 39 -16.217 -15.912 -0.414 1.00 0.00 C ATOM 562 C ASP A 39 -17.494 -15.469 0.295 1.00 0.00 C ATOM 563 O ASP A 39 -17.545 -14.419 0.936 1.00 0.00 O ATOM 564 CB ASP A 39 -15.426 -16.864 0.484 1.00 0.00 C ATOM 565 CG ASP A 39 -14.001 -17.061 0.004 1.00 0.00 C ATOM 566 OD1 ASP A 39 -13.804 -17.802 -0.981 1.00 0.00 O ATOM 567 OD2 ASP A 39 -13.083 -16.475 0.615 1.00 0.00 O ATOM 0 H ASP A 39 -14.680 -14.521 -0.094 1.00 0.00 H new ATOM 0 HA ASP A 39 -16.492 -16.434 -1.330 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -15.413 -16.473 1.501 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -15.931 -17.829 0.520 1.00 0.00 H new ATOM 572 N PRO A 40 -18.550 -16.287 0.176 1.00 0.00 N ATOM 573 CA PRO A 40 -19.847 -16.000 0.798 1.00 0.00 C ATOM 574 C PRO A 40 -19.800 -16.120 2.318 1.00 0.00 C ATOM 575 O PRO A 40 -20.792 -15.865 3.001 1.00 0.00 O ATOM 576 CB PRO A 40 -20.768 -17.069 0.206 1.00 0.00 C ATOM 577 CG PRO A 40 -19.860 -18.191 -0.162 1.00 0.00 C ATOM 578 CD PRO A 40 -18.561 -17.555 -0.573 1.00 0.00 C ATOM 0 HA PRO A 40 -20.176 -14.979 0.603 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -21.519 -17.388 0.928 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -21.304 -16.692 -0.665 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -19.714 -18.867 0.680 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -20.280 -18.782 -0.976 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -17.707 -18.182 -0.315 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -18.519 -17.386 -1.649 1.00 0.00 H new ATOM 586 N SER A 41 -18.642 -16.509 2.841 1.00 0.00 N ATOM 587 CA SER A 41 -18.467 -16.666 4.280 1.00 0.00 C ATOM 588 C SER A 41 -17.276 -15.851 4.774 1.00 0.00 C ATOM 589 O SER A 41 -16.384 -15.504 4.002 1.00 0.00 O ATOM 590 CB SER A 41 -18.273 -18.141 4.634 1.00 0.00 C ATOM 591 OG SER A 41 -17.010 -18.610 4.193 1.00 0.00 O ATOM 0 H SER A 41 -17.811 -16.721 2.290 1.00 0.00 H new ATOM 0 HA SER A 41 -19.367 -16.298 4.773 1.00 0.00 H new ATOM 0 HB2 SER A 41 -18.357 -18.273 5.713 1.00 0.00 H new ATOM 0 HB3 SER A 41 -19.065 -18.735 4.177 1.00 0.00 H new ATOM 0 HG SER A 41 -16.910 -19.555 4.433 1.00 0.00 H new ATOM 597 N GLY A 42 -17.269 -15.551 6.069 1.00 0.00 N ATOM 598 CA GLY A 42 -16.183 -14.779 6.646 1.00 0.00 C ATOM 599 C GLY A 42 -14.866 -15.529 6.628 1.00 0.00 C ATOM 600 O GLY A 42 -14.823 -16.748 6.460 1.00 0.00 O ATOM 0 H GLY A 42 -17.995 -15.828 6.729 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -16.073 -13.845 6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -16.434 -14.516 7.674 1.00 0.00 H new ATOM 604 N PRO A 43 -13.759 -14.792 6.802 1.00 0.00 N ATOM 605 CA PRO A 43 -12.413 -15.374 6.808 1.00 0.00 C ATOM 606 C PRO A 43 -12.157 -16.230 8.044 1.00 0.00 C ATOM 607 O PRO A 43 -12.136 -15.725 9.166 1.00 0.00 O ATOM 608 CB PRO A 43 -11.497 -14.149 6.807 1.00 0.00 C ATOM 609 CG PRO A 43 -12.314 -13.064 7.418 1.00 0.00 C ATOM 610 CD PRO A 43 -13.735 -13.334 7.008 1.00 0.00 C ATOM 0 HA PRO A 43 -12.254 -16.042 5.962 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.590 -14.333 7.382 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -11.186 -13.888 5.795 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.214 -13.065 8.503 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.986 -12.085 7.068 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -14.441 -13.025 7.779 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -14.000 -12.795 6.098 1.00 0.00 H new ATOM 618 N SER A 44 -11.962 -17.527 7.830 1.00 0.00 N ATOM 619 CA SER A 44 -11.710 -18.454 8.927 1.00 0.00 C ATOM 620 C SER A 44 -10.758 -17.840 9.949 1.00 0.00 C ATOM 621 O SER A 44 -9.974 -16.947 9.625 1.00 0.00 O ATOM 622 CB SER A 44 -11.128 -19.764 8.394 1.00 0.00 C ATOM 623 OG SER A 44 -9.898 -19.541 7.726 1.00 0.00 O ATOM 0 H SER A 44 -11.974 -17.960 6.907 1.00 0.00 H new ATOM 0 HA SER A 44 -12.660 -18.661 9.419 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.977 -20.460 9.219 1.00 0.00 H new ATOM 0 HB3 SER A 44 -11.838 -20.229 7.710 1.00 0.00 H new ATOM 0 HG SER A 44 -9.546 -20.394 7.396 1.00 0.00 H new ATOM 629 N SER A 45 -10.832 -18.325 11.184 1.00 0.00 N ATOM 630 CA SER A 45 -9.980 -17.822 12.255 1.00 0.00 C ATOM 631 C SER A 45 -8.558 -18.358 12.116 1.00 0.00 C ATOM 632 O SER A 45 -8.339 -19.568 12.086 1.00 0.00 O ATOM 633 CB SER A 45 -10.553 -18.214 13.618 1.00 0.00 C ATOM 634 OG SER A 45 -10.705 -19.619 13.723 1.00 0.00 O ATOM 0 H SER A 45 -11.473 -19.066 11.468 1.00 0.00 H new ATOM 0 HA SER A 45 -9.949 -16.735 12.180 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.894 -17.856 14.409 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.518 -17.729 13.763 1.00 0.00 H new ATOM 0 HG SER A 45 -9.997 -20.064 13.212 1.00 0.00 H new ATOM 640 N GLY A 46 -7.594 -17.447 12.030 1.00 0.00 N ATOM 641 CA GLY A 46 -6.206 -17.846 11.894 1.00 0.00 C ATOM 642 C GLY A 46 -5.305 -16.689 11.510 1.00 0.00 C ATOM 643 O GLY A 46 -4.915 -15.917 12.384 1.00 0.00 O ATOM 0 H GLY A 46 -7.750 -16.439 12.052 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.861 -18.275 12.835 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.128 -18.629 11.139 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 201 -4.727 -5.588 -0.004 1.00 0.00 ZN