USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 330 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 26:sc= 0.718 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 0:sc= -0.797 USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= -0.0631 (180deg=-0.339) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 27 HIS : no HE2:sc= 0.102 K(o=0.1,f=-0.61) USER MOD Single : A 29 ASN : amide:sc= -1.05 X(o=-1,f=-0.93) USER MOD Single : A 30 GLN : amide:sc= -0.909 K(o=-0.91,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -157:sc= -0.112 (180deg=-1.06) USER MOD Single : A 36 THR OG1 : rot -10:sc= 0.549 USER MOD Single : A 40 SER OG : 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.292 4.747 -15.881 1.00 0.00 N ATOM 2 CA GLY A 1 -17.279 5.549 -15.181 1.00 0.00 C ATOM 3 C GLY A 1 -16.671 6.360 -14.053 1.00 0.00 C ATOM 4 O GLY A 1 -16.706 7.590 -14.076 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.756 4.212 -16.642 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.565 5.369 -16.289 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.846 4.085 -15.214 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.764 6.222 -15.888 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.054 4.897 -14.779 1.00 0.00 H new ATOM 8 N SER A 2 -16.115 5.670 -13.063 1.00 0.00 N ATOM 9 CA SER A 2 -15.502 6.334 -11.918 1.00 0.00 C ATOM 10 C SER A 2 -14.340 7.218 -12.361 1.00 0.00 C ATOM 11 O SER A 2 -13.696 6.953 -13.376 1.00 0.00 O ATOM 12 CB SER A 2 -15.013 5.299 -10.903 1.00 0.00 C ATOM 13 OG SER A 2 -13.973 4.504 -11.446 1.00 0.00 O ATOM 0 H SER A 2 -16.076 4.651 -13.030 1.00 0.00 H new ATOM 0 HA SER A 2 -16.257 6.965 -11.448 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.657 5.805 -10.005 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.843 4.661 -10.601 1.00 0.00 H new ATOM 0 HG SER A 2 -13.677 3.852 -10.777 1.00 0.00 H new ATOM 19 N SER A 3 -14.078 8.269 -11.591 1.00 0.00 N ATOM 20 CA SER A 3 -12.996 9.195 -11.904 1.00 0.00 C ATOM 21 C SER A 3 -12.281 9.645 -10.634 1.00 0.00 C ATOM 22 O SER A 3 -12.778 9.449 -9.526 1.00 0.00 O ATOM 23 CB SER A 3 -13.540 10.412 -12.656 1.00 0.00 C ATOM 24 OG SER A 3 -14.429 11.158 -11.843 1.00 0.00 O ATOM 0 H SER A 3 -14.600 8.501 -10.746 1.00 0.00 H new ATOM 0 HA SER A 3 -12.278 8.675 -12.539 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.713 11.047 -12.973 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.056 10.085 -13.559 1.00 0.00 H new ATOM 0 HG SER A 3 -14.761 11.931 -12.346 1.00 0.00 H new ATOM 30 N GLY A 4 -11.110 10.251 -10.805 1.00 0.00 N ATOM 31 CA GLY A 4 -10.344 10.720 -9.664 1.00 0.00 C ATOM 32 C GLY A 4 -10.100 12.215 -9.706 1.00 0.00 C ATOM 33 O GLY A 4 -9.047 12.666 -10.156 1.00 0.00 O ATOM 0 H GLY A 4 -10.678 10.426 -11.712 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.874 10.467 -8.746 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.387 10.199 -9.634 1.00 0.00 H new ATOM 37 N SER A 5 -11.075 12.986 -9.235 1.00 0.00 N ATOM 38 CA SER A 5 -10.963 14.440 -9.226 1.00 0.00 C ATOM 39 C SER A 5 -10.284 14.923 -7.948 1.00 0.00 C ATOM 40 O SER A 5 -10.779 14.695 -6.844 1.00 0.00 O ATOM 41 CB SER A 5 -12.347 15.080 -9.355 1.00 0.00 C ATOM 42 OG SER A 5 -13.123 14.857 -8.191 1.00 0.00 O ATOM 0 H SER A 5 -11.951 12.628 -8.855 1.00 0.00 H new ATOM 0 HA SER A 5 -10.352 14.739 -10.078 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.241 16.151 -9.525 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.862 14.669 -10.223 1.00 0.00 H new ATOM 0 HG SER A 5 -12.529 14.724 -7.423 1.00 0.00 H new ATOM 48 N SER A 6 -9.147 15.593 -8.107 1.00 0.00 N ATOM 49 CA SER A 6 -8.397 16.107 -6.966 1.00 0.00 C ATOM 50 C SER A 6 -9.334 16.723 -5.933 1.00 0.00 C ATOM 51 O SER A 6 -10.353 17.319 -6.279 1.00 0.00 O ATOM 52 CB SER A 6 -7.374 17.146 -7.429 1.00 0.00 C ATOM 53 OG SER A 6 -6.334 17.297 -6.477 1.00 0.00 O ATOM 0 H SER A 6 -8.725 15.793 -9.014 1.00 0.00 H new ATOM 0 HA SER A 6 -7.872 15.273 -6.501 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.953 16.844 -8.388 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.870 18.104 -7.586 1.00 0.00 H new ATOM 0 HG SER A 6 -5.692 17.965 -6.797 1.00 0.00 H new ATOM 59 N GLY A 7 -8.980 16.576 -4.659 1.00 0.00 N ATOM 60 CA GLY A 7 -9.800 17.123 -3.594 1.00 0.00 C ATOM 61 C GLY A 7 -8.990 17.468 -2.360 1.00 0.00 C ATOM 62 O GLY A 7 -7.814 17.819 -2.458 1.00 0.00 O ATOM 0 H GLY A 7 -8.141 16.088 -4.346 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.308 18.018 -3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.573 16.402 -3.328 1.00 0.00 H new ATOM 66 N SER A 8 -9.621 17.371 -1.194 1.00 0.00 N ATOM 67 CA SER A 8 -8.953 17.681 0.065 1.00 0.00 C ATOM 68 C SER A 8 -8.260 16.446 0.631 1.00 0.00 C ATOM 69 O SER A 8 -8.757 15.328 0.503 1.00 0.00 O ATOM 70 CB SER A 8 -9.960 18.225 1.080 1.00 0.00 C ATOM 71 OG SER A 8 -9.419 18.218 2.390 1.00 0.00 O ATOM 0 H SER A 8 -10.594 17.080 -1.095 1.00 0.00 H new ATOM 0 HA SER A 8 -8.198 18.442 -0.131 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.244 19.241 0.806 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.868 17.622 1.055 1.00 0.00 H new ATOM 0 HG SER A 8 -10.082 18.572 3.019 1.00 0.00 H new ATOM 77 N GLY A 9 -7.108 16.657 1.260 1.00 0.00 N ATOM 78 CA GLY A 9 -6.364 15.552 1.837 1.00 0.00 C ATOM 79 C GLY A 9 -5.207 15.112 0.961 1.00 0.00 C ATOM 80 O GLY A 9 -5.379 14.298 0.055 1.00 0.00 O ATOM 0 H GLY A 9 -6.676 17.573 1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.984 15.846 2.815 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.036 14.709 1.996 1.00 0.00 H new ATOM 84 N LYS A 10 -4.024 15.653 1.231 1.00 0.00 N ATOM 85 CA LYS A 10 -2.833 15.313 0.462 1.00 0.00 C ATOM 86 C LYS A 10 -2.011 14.245 1.176 1.00 0.00 C ATOM 87 O LYS A 10 -0.933 14.525 1.701 1.00 0.00 O ATOM 88 CB LYS A 10 -1.977 16.560 0.229 1.00 0.00 C ATOM 89 CG LYS A 10 -1.494 17.214 1.512 1.00 0.00 C ATOM 90 CD LYS A 10 -1.245 18.701 1.321 1.00 0.00 C ATOM 91 CE LYS A 10 -2.547 19.462 1.118 1.00 0.00 C ATOM 92 NZ LYS A 10 -2.366 20.928 1.303 1.00 0.00 N ATOM 0 H LYS A 10 -3.864 16.330 1.978 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.154 14.916 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.113 16.289 -0.379 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.555 17.285 -0.344 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.235 17.066 2.298 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.576 16.730 1.845 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.722 19.098 2.191 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.594 18.855 0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.930 19.267 0.116 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.295 19.097 1.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.275 21.411 1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.025 21.117 2.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.671 21.282 0.615 1.00 0.00 H new ATOM 106 N LYS A 11 -2.525 13.020 1.191 1.00 0.00 N ATOM 107 CA LYS A 11 -1.838 11.909 1.838 1.00 0.00 C ATOM 108 C LYS A 11 -0.976 11.146 0.838 1.00 0.00 C ATOM 109 O LYS A 11 -1.255 11.113 -0.361 1.00 0.00 O ATOM 110 CB LYS A 11 -2.852 10.960 2.482 1.00 0.00 C ATOM 111 CG LYS A 11 -3.918 11.672 3.297 1.00 0.00 C ATOM 112 CD LYS A 11 -3.356 12.206 4.604 1.00 0.00 C ATOM 113 CE LYS A 11 -2.815 13.618 4.442 1.00 0.00 C ATOM 114 NZ LYS A 11 -1.767 13.930 5.454 1.00 0.00 N ATOM 0 H LYS A 11 -3.416 12.771 0.762 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.189 12.318 2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.335 10.373 1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.322 10.258 3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.333 12.495 2.715 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.737 10.984 3.506 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.135 12.199 5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.561 11.548 4.955 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.400 13.735 3.441 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.633 14.333 4.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.424 14.901 5.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.170 13.843 6.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.975 13.264 5.350 1.00 0.00 H new ATOM 128 N PRO A 12 0.097 10.516 1.339 1.00 0.00 N ATOM 129 CA PRO A 12 1.021 9.740 0.506 1.00 0.00 C ATOM 130 C PRO A 12 0.388 8.454 -0.017 1.00 0.00 C ATOM 131 O PRO A 12 -0.227 8.443 -1.084 1.00 0.00 O ATOM 132 CB PRO A 12 2.174 9.419 1.460 1.00 0.00 C ATOM 133 CG PRO A 12 1.566 9.462 2.819 1.00 0.00 C ATOM 134 CD PRO A 12 0.491 10.513 2.758 1.00 0.00 C ATOM 0 HA PRO A 12 1.327 10.289 -0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.601 8.439 1.249 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.981 10.146 1.364 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.149 8.492 3.091 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.313 9.711 3.573 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.349 10.267 3.408 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.863 11.488 3.074 1.00 0.00 H new ATOM 142 N TYR A 13 0.543 7.374 0.740 1.00 0.00 N ATOM 143 CA TYR A 13 -0.011 6.083 0.352 1.00 0.00 C ATOM 144 C TYR A 13 -1.199 5.712 1.234 1.00 0.00 C ATOM 145 O TYR A 13 -1.465 6.366 2.242 1.00 0.00 O ATOM 146 CB TYR A 13 1.062 4.996 0.438 1.00 0.00 C ATOM 147 CG TYR A 13 2.131 5.114 -0.625 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.167 6.030 -0.498 1.00 0.00 C ATOM 149 CD2 TYR A 13 2.103 4.309 -1.757 1.00 0.00 C ATOM 150 CE1 TYR A 13 4.145 6.142 -1.467 1.00 0.00 C ATOM 151 CE2 TYR A 13 3.078 4.412 -2.731 1.00 0.00 C ATOM 152 CZ TYR A 13 4.096 5.331 -2.582 1.00 0.00 C ATOM 153 OH TYR A 13 5.069 5.438 -3.549 1.00 0.00 O ATOM 0 H TYR A 13 1.048 7.367 1.626 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.357 6.161 -0.679 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.532 5.039 1.420 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.585 4.019 0.355 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.209 6.666 0.374 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.306 3.591 -1.878 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.943 6.860 -1.352 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.043 3.777 -3.604 1.00 0.00 H new ATOM 0 HH TYR A 13 5.713 6.130 -3.290 1.00 0.00 H new ATOM 163 N GLU A 14 -1.908 4.656 0.848 1.00 0.00 N ATOM 164 CA GLU A 14 -3.068 4.197 1.604 1.00 0.00 C ATOM 165 C GLU A 14 -3.180 2.676 1.558 1.00 0.00 C ATOM 166 O GLU A 14 -3.173 2.073 0.484 1.00 0.00 O ATOM 167 CB GLU A 14 -4.347 4.831 1.053 1.00 0.00 C ATOM 168 CG GLU A 14 -5.429 5.027 2.101 1.00 0.00 C ATOM 169 CD GLU A 14 -6.345 3.825 2.227 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.941 3.424 1.205 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.465 3.286 3.347 1.00 0.00 O ATOM 0 H GLU A 14 -1.700 4.102 0.017 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.938 4.503 2.642 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.102 5.797 0.610 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.738 4.203 0.252 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.963 5.226 3.066 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.022 5.905 1.846 1.00 0.00 H new ATOM 178 N CYS A 15 -3.283 2.061 2.732 1.00 0.00 N ATOM 179 CA CYS A 15 -3.395 0.610 2.828 1.00 0.00 C ATOM 180 C CYS A 15 -4.829 0.158 2.568 1.00 0.00 C ATOM 181 O CYS A 15 -5.756 0.968 2.557 1.00 0.00 O ATOM 182 CB CYS A 15 -2.940 0.133 4.208 1.00 0.00 C ATOM 183 SG CYS A 15 -2.223 -1.542 4.217 1.00 0.00 S ATOM 0 H CYS A 15 -3.291 2.545 3.630 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.750 0.169 2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.202 0.834 4.598 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.792 0.156 4.888 1.00 0.00 H new ATOM 188 N LYS A 16 -5.005 -1.143 2.360 1.00 0.00 N ATOM 189 CA LYS A 16 -6.325 -1.706 2.102 1.00 0.00 C ATOM 190 C LYS A 16 -6.851 -2.444 3.329 1.00 0.00 C ATOM 191 O LYS A 16 -8.055 -2.464 3.583 1.00 0.00 O ATOM 192 CB LYS A 16 -6.271 -2.658 0.905 1.00 0.00 C ATOM 193 CG LYS A 16 -5.273 -3.790 1.073 1.00 0.00 C ATOM 194 CD LYS A 16 -5.163 -4.629 -0.190 1.00 0.00 C ATOM 195 CE LYS A 16 -6.169 -5.770 -0.190 1.00 0.00 C ATOM 196 NZ LYS A 16 -5.838 -6.801 0.832 1.00 0.00 N ATOM 0 H LYS A 16 -4.249 -1.828 2.365 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.005 -0.885 1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.263 -3.080 0.742 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.016 -2.090 0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.295 -3.380 1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.577 -4.423 1.906 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.327 -3.998 -1.063 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.154 -5.032 -0.274 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.166 -5.375 0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.194 -6.232 -1.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.272 -7.707 0.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.806 -6.915 0.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.205 -6.502 1.758 1.00 0.00 H new ATOM 210 N GLU A 17 -5.940 -3.048 4.086 1.00 0.00 N ATOM 211 CA GLU A 17 -6.314 -3.786 5.287 1.00 0.00 C ATOM 212 C GLU A 17 -6.593 -2.834 6.446 1.00 0.00 C ATOM 213 O GLU A 17 -7.746 -2.606 6.814 1.00 0.00 O ATOM 214 CB GLU A 17 -5.207 -4.768 5.674 1.00 0.00 C ATOM 215 CG GLU A 17 -5.385 -5.372 7.057 1.00 0.00 C ATOM 216 CD GLU A 17 -6.450 -6.450 7.090 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.618 -7.149 6.069 1.00 0.00 O ATOM 218 OE2 GLU A 17 -7.115 -6.596 8.137 1.00 0.00 O ATOM 0 H GLU A 17 -4.939 -3.041 3.889 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.225 -4.344 5.071 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.172 -5.571 4.938 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.246 -4.255 5.632 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.437 -5.793 7.390 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.649 -4.584 7.762 1.00 0.00 H new ATOM 225 N CYS A 18 -5.529 -2.281 7.019 1.00 0.00 N ATOM 226 CA CYS A 18 -5.657 -1.355 8.137 1.00 0.00 C ATOM 227 C CYS A 18 -6.066 0.033 7.650 1.00 0.00 C ATOM 228 O CYS A 18 -6.504 0.873 8.436 1.00 0.00 O ATOM 229 CB CYS A 18 -4.338 -1.269 8.908 1.00 0.00 C ATOM 230 SG CYS A 18 -2.942 -0.632 7.925 1.00 0.00 S ATOM 0 H CYS A 18 -4.568 -2.459 6.727 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.435 -1.731 8.801 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.479 -0.627 9.778 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.083 -2.261 9.282 1.00 0.00 H new ATOM 235 N ARG A 19 -5.919 0.264 6.350 1.00 0.00 N ATOM 236 CA ARG A 19 -6.272 1.549 5.758 1.00 0.00 C ATOM 237 C ARG A 19 -5.445 2.675 6.371 1.00 0.00 C ATOM 238 O ARG A 19 -5.982 3.710 6.768 1.00 0.00 O ATOM 239 CB ARG A 19 -7.762 1.832 5.953 1.00 0.00 C ATOM 240 CG ARG A 19 -8.657 0.654 5.604 1.00 0.00 C ATOM 241 CD ARG A 19 -9.070 0.683 4.141 1.00 0.00 C ATOM 242 NE ARG A 19 -9.814 1.894 3.806 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.530 2.033 2.696 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.598 1.042 1.818 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.180 3.166 2.461 1.00 0.00 N ATOM 0 H ARG A 19 -5.558 -0.421 5.686 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.055 1.501 4.691 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.937 2.115 6.991 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.044 2.687 5.338 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.133 -0.278 5.817 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.546 0.672 6.235 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.182 0.618 3.512 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.682 -0.191 3.920 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.782 2.676 4.460 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.100 0.170 1.994 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.149 1.152 0.967 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.130 3.931 3.133 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.729 3.271 1.608 1.00 0.00 H new ATOM 259 N LYS A 20 -4.135 2.467 6.446 1.00 0.00 N ATOM 260 CA LYS A 20 -3.232 3.464 7.009 1.00 0.00 C ATOM 261 C LYS A 20 -2.322 4.046 5.932 1.00 0.00 C ATOM 262 O LYS A 20 -2.078 3.414 4.903 1.00 0.00 O ATOM 263 CB LYS A 20 -2.387 2.844 8.125 1.00 0.00 C ATOM 264 CG LYS A 20 -1.576 3.861 8.910 1.00 0.00 C ATOM 265 CD LYS A 20 -0.755 3.195 10.002 1.00 0.00 C ATOM 266 CE LYS A 20 -0.247 4.211 11.014 1.00 0.00 C ATOM 267 NZ LYS A 20 0.998 4.882 10.549 1.00 0.00 N ATOM 0 H LYS A 20 -3.674 1.616 6.124 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.836 4.271 7.424 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.043 2.307 8.811 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.710 2.109 7.691 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.914 4.400 8.233 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.246 4.597 9.355 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.362 2.446 10.510 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.090 2.671 9.555 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.018 4.960 11.194 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.058 3.713 11.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.312 5.567 11.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.742 4.170 10.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.811 5.379 9.655 1.00 0.00 H new ATOM 281 N THR A 21 -1.822 5.253 6.174 1.00 0.00 N ATOM 282 CA THR A 21 -0.940 5.920 5.225 1.00 0.00 C ATOM 283 C THR A 21 0.525 5.687 5.579 1.00 0.00 C ATOM 284 O THR A 21 0.843 5.231 6.677 1.00 0.00 O ATOM 285 CB THR A 21 -1.210 7.435 5.175 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.914 8.028 6.444 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.659 7.715 4.805 1.00 0.00 C ATOM 0 H THR A 21 -2.013 5.789 7.020 1.00 0.00 H new ATOM 0 HA THR A 21 -1.147 5.490 4.245 1.00 0.00 H new ATOM 0 HB THR A 21 -0.566 7.871 4.412 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.087 8.992 6.403 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.826 8.792 4.776 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.873 7.288 3.825 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.318 7.266 5.548 1.00 0.00 H new ATOM 295 N PHE A 22 1.413 6.005 4.643 1.00 0.00 N ATOM 296 CA PHE A 22 2.845 5.831 4.857 1.00 0.00 C ATOM 297 C PHE A 22 3.639 6.913 4.131 1.00 0.00 C ATOM 298 O PHE A 22 3.611 7.000 2.903 1.00 0.00 O ATOM 299 CB PHE A 22 3.289 4.448 4.376 1.00 0.00 C ATOM 300 CG PHE A 22 2.657 3.317 5.138 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.311 3.028 4.985 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.410 2.544 6.007 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.727 1.988 5.684 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.832 1.503 6.708 1.00 0.00 C ATOM 305 CZ PHE A 22 1.489 1.226 6.547 1.00 0.00 C ATOM 0 H PHE A 22 1.166 6.385 3.729 1.00 0.00 H new ATOM 0 HA PHE A 22 3.041 5.917 5.926 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.045 4.344 3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.373 4.373 4.462 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.711 3.622 4.312 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.461 2.758 6.138 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.323 1.772 5.555 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.430 0.907 7.381 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.035 0.414 7.096 1.00 0.00 H new ATOM 315 N ILE A 23 4.345 7.736 4.899 1.00 0.00 N ATOM 316 CA ILE A 23 5.147 8.811 4.330 1.00 0.00 C ATOM 317 C ILE A 23 6.058 8.291 3.223 1.00 0.00 C ATOM 318 O ILE A 23 6.223 8.936 2.188 1.00 0.00 O ATOM 319 CB ILE A 23 6.006 9.502 5.405 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.119 10.050 6.524 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.835 10.617 4.785 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.845 10.227 7.839 1.00 0.00 C ATOM 0 H ILE A 23 4.378 7.679 5.917 1.00 0.00 H new ATOM 0 HA ILE A 23 4.450 9.537 3.912 1.00 0.00 H new ATOM 0 HB ILE A 23 6.686 8.766 5.834 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.708 11.010 6.213 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.276 9.375 6.672 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.437 11.096 5.558 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.491 10.201 4.020 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.172 11.355 4.332 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.155 10.619 8.586 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.233 9.265 8.173 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.671 10.925 7.707 1.00 0.00 H new ATOM 334 N GLN A 24 6.646 7.121 3.449 1.00 0.00 N ATOM 335 CA GLN A 24 7.539 6.514 2.470 1.00 0.00 C ATOM 336 C GLN A 24 6.956 5.209 1.936 1.00 0.00 C ATOM 337 O GLN A 24 6.223 4.513 2.638 1.00 0.00 O ATOM 338 CB GLN A 24 8.912 6.255 3.093 1.00 0.00 C ATOM 339 CG GLN A 24 9.833 7.465 3.061 1.00 0.00 C ATOM 340 CD GLN A 24 11.113 7.244 3.841 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.085 6.806 4.991 1.00 0.00 O ATOM 342 NE2 GLN A 24 12.246 7.548 3.219 1.00 0.00 N ATOM 0 H GLN A 24 6.520 6.575 4.301 1.00 0.00 H new ATOM 0 HA GLN A 24 7.650 7.209 1.637 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.778 5.938 4.127 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.391 5.430 2.566 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.079 7.702 2.026 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.307 8.328 3.470 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.223 7.909 2.265 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.139 7.421 3.695 1.00 0.00 H new ATOM 351 N ILE A 25 7.287 4.886 0.690 1.00 0.00 N ATOM 352 CA ILE A 25 6.796 3.665 0.063 1.00 0.00 C ATOM 353 C ILE A 25 7.438 2.430 0.687 1.00 0.00 C ATOM 354 O ILE A 25 6.827 1.364 0.748 1.00 0.00 O ATOM 355 CB ILE A 25 7.071 3.661 -1.453 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.575 2.357 -2.080 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.556 3.854 -1.723 1.00 0.00 C ATOM 358 CD1 ILE A 25 6.375 2.444 -3.577 1.00 0.00 C ATOM 0 H ILE A 25 7.892 5.452 0.096 1.00 0.00 H new ATOM 0 HA ILE A 25 5.719 3.636 0.229 1.00 0.00 H new ATOM 0 HB ILE A 25 6.529 4.490 -1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.290 1.564 -1.863 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.633 2.074 -1.612 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.734 3.849 -2.798 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.881 4.807 -1.306 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.119 3.044 -1.258 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.023 1.484 -3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.637 3.214 -3.801 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.321 2.697 -4.056 1.00 0.00 H new ATOM 370 N GLY A 26 8.674 2.583 1.152 1.00 0.00 N ATOM 371 CA GLY A 26 9.377 1.473 1.768 1.00 0.00 C ATOM 372 C GLY A 26 8.684 0.969 3.018 1.00 0.00 C ATOM 373 O GLY A 26 8.294 -0.197 3.094 1.00 0.00 O ATOM 0 H GLY A 26 9.201 3.456 1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.462 0.658 1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.391 1.784 2.019 1.00 0.00 H new ATOM 377 N HIS A 27 8.531 1.849 4.003 1.00 0.00 N ATOM 378 CA HIS A 27 7.880 1.486 5.257 1.00 0.00 C ATOM 379 C HIS A 27 6.551 0.784 4.997 1.00 0.00 C ATOM 380 O HIS A 27 6.091 -0.018 5.811 1.00 0.00 O ATOM 381 CB HIS A 27 7.654 2.730 6.117 1.00 0.00 C ATOM 382 CG HIS A 27 7.625 2.445 7.587 1.00 0.00 C ATOM 383 ND1 HIS A 27 6.678 1.635 8.178 1.00 0.00 N ATOM 384 CD2 HIS A 27 8.434 2.866 8.587 1.00 0.00 C ATOM 385 CE1 HIS A 27 6.905 1.572 9.478 1.00 0.00 C ATOM 386 NE2 HIS A 27 7.966 2.309 9.752 1.00 0.00 N ATOM 0 H HIS A 27 8.849 2.817 3.957 1.00 0.00 H new ATOM 0 HA HIS A 27 8.535 0.798 5.792 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.444 3.452 5.911 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.712 3.196 5.827 1.00 0.00 H new ATOM 0 HD1 HIS A 27 5.921 1.159 7.688 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.289 3.519 8.487 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.322 1.013 10.195 1.00 0.00 H new ATOM 394 N LEU A 28 5.938 1.092 3.859 1.00 0.00 N ATOM 395 CA LEU A 28 4.660 0.491 3.492 1.00 0.00 C ATOM 396 C LEU A 28 4.868 -0.862 2.818 1.00 0.00 C ATOM 397 O LEU A 28 4.121 -1.808 3.061 1.00 0.00 O ATOM 398 CB LEU A 28 3.885 1.424 2.559 1.00 0.00 C ATOM 399 CG LEU A 28 2.594 0.859 1.967 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.592 0.550 3.068 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.999 1.832 0.960 1.00 0.00 C ATOM 0 H LEU A 28 6.305 1.754 3.175 1.00 0.00 H new ATOM 0 HA LEU A 28 4.083 0.337 4.404 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.642 2.334 3.108 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.542 1.712 1.738 1.00 0.00 H new ATOM 0 HG LEU A 28 2.831 -0.070 1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.679 0.149 2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.018 -0.184 3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.359 1.464 3.615 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.080 1.413 0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.777 2.777 1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.713 2.003 0.154 1.00 0.00 H new ATOM 413 N ASN A 29 5.891 -0.945 1.973 1.00 0.00 N ATOM 414 CA ASN A 29 6.199 -2.183 1.266 1.00 0.00 C ATOM 415 C ASN A 29 6.264 -3.361 2.234 1.00 0.00 C ATOM 416 O ASN A 29 5.590 -4.372 2.042 1.00 0.00 O ATOM 417 CB ASN A 29 7.526 -2.050 0.516 1.00 0.00 C ATOM 418 CG ASN A 29 7.345 -1.504 -0.887 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.415 -1.885 -1.598 1.00 0.00 O ATOM 420 ND2 ASN A 29 8.236 -0.606 -1.291 1.00 0.00 N ATOM 0 H ASN A 29 6.520 -0.170 1.761 1.00 0.00 H new ATOM 0 HA ASN A 29 5.401 -2.370 0.548 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.192 -1.393 1.075 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.010 -3.025 0.464 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.166 -0.202 -2.225 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.991 -0.320 -0.667 1.00 0.00 H new ATOM 427 N GLN A 30 7.080 -3.220 3.274 1.00 0.00 N ATOM 428 CA GLN A 30 7.233 -4.273 4.272 1.00 0.00 C ATOM 429 C GLN A 30 5.953 -4.446 5.081 1.00 0.00 C ATOM 430 O GLN A 30 5.503 -5.567 5.320 1.00 0.00 O ATOM 431 CB GLN A 30 8.402 -3.953 5.205 1.00 0.00 C ATOM 432 CG GLN A 30 8.977 -5.176 5.900 1.00 0.00 C ATOM 433 CD GLN A 30 9.652 -4.837 7.215 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.867 -4.644 7.270 1.00 0.00 O ATOM 435 NE2 GLN A 30 8.866 -4.763 8.282 1.00 0.00 N ATOM 0 H GLN A 30 7.645 -2.388 3.447 1.00 0.00 H new ATOM 0 HA GLN A 30 7.439 -5.207 3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.191 -3.467 4.632 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.070 -3.239 5.959 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.178 -5.895 6.081 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.698 -5.659 5.240 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.864 -4.931 8.190 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.264 -4.539 9.194 1.00 0.00 H new ATOM 444 N HIS A 31 5.369 -3.328 5.503 1.00 0.00 N ATOM 445 CA HIS A 31 4.139 -3.356 6.286 1.00 0.00 C ATOM 446 C HIS A 31 3.061 -4.169 5.575 1.00 0.00 C ATOM 447 O HIS A 31 2.270 -4.865 6.214 1.00 0.00 O ATOM 448 CB HIS A 31 3.638 -1.934 6.540 1.00 0.00 C ATOM 449 CG HIS A 31 2.168 -1.857 6.817 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.641 -1.874 8.091 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.113 -1.761 5.976 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.324 -1.793 8.021 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.022 -1.723 6.749 1.00 0.00 N ATOM 0 H HIS A 31 5.728 -2.392 5.316 1.00 0.00 H new ATOM 0 HA HIS A 31 4.357 -3.832 7.242 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.181 -1.512 7.385 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.869 -1.316 5.672 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.183 -1.939 8.953 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.155 -1.722 4.898 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.354 -1.785 8.862 1.00 0.00 H new ATOM 461 N LYS A 32 3.033 -4.075 4.250 1.00 0.00 N ATOM 462 CA LYS A 32 2.053 -4.801 3.451 1.00 0.00 C ATOM 463 C LYS A 32 2.150 -6.302 3.704 1.00 0.00 C ATOM 464 O LYS A 32 1.145 -6.962 3.973 1.00 0.00 O ATOM 465 CB LYS A 32 2.259 -4.508 1.964 1.00 0.00 C ATOM 466 CG LYS A 32 1.673 -3.180 1.518 1.00 0.00 C ATOM 467 CD LYS A 32 1.317 -3.195 0.040 1.00 0.00 C ATOM 468 CE LYS A 32 2.545 -2.976 -0.830 1.00 0.00 C ATOM 469 NZ LYS A 32 3.013 -1.563 -0.784 1.00 0.00 N ATOM 0 H LYS A 32 3.679 -3.502 3.706 1.00 0.00 H new ATOM 0 HA LYS A 32 1.059 -4.465 3.746 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.327 -4.516 1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.808 -5.309 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.782 -2.959 2.105 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.389 -2.382 1.713 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.855 -4.149 -0.215 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.580 -2.418 -0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.347 -3.635 -0.498 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.314 -3.249 -1.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.567 -1.353 -1.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.192 -0.927 -0.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.607 -1.421 0.058 1.00 0.00 H new ATOM 483 N ARG A 33 3.364 -6.835 3.616 1.00 0.00 N ATOM 484 CA ARG A 33 3.591 -8.258 3.835 1.00 0.00 C ATOM 485 C ARG A 33 3.558 -8.591 5.324 1.00 0.00 C ATOM 486 O ARG A 33 3.255 -9.720 5.711 1.00 0.00 O ATOM 487 CB ARG A 33 4.934 -8.680 3.237 1.00 0.00 C ATOM 488 CG ARG A 33 6.134 -8.070 3.943 1.00 0.00 C ATOM 489 CD ARG A 33 7.402 -8.865 3.675 1.00 0.00 C ATOM 490 NE ARG A 33 7.990 -8.536 2.378 1.00 0.00 N ATOM 491 CZ ARG A 33 8.810 -7.510 2.182 1.00 0.00 C ATOM 492 NH1 ARG A 33 9.139 -6.717 3.192 1.00 0.00 N ATOM 493 NH2 ARG A 33 9.304 -7.276 0.973 1.00 0.00 N ATOM 0 H ARG A 33 4.205 -6.303 3.395 1.00 0.00 H new ATOM 0 HA ARG A 33 2.791 -8.808 3.339 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.014 -9.766 3.276 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.959 -8.396 2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.270 -7.042 3.608 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.946 -8.033 5.016 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.128 -8.666 4.463 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.176 -9.931 3.711 1.00 0.00 H new ATOM 0 HE ARG A 33 7.758 -9.127 1.580 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.762 -6.894 4.123 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.769 -5.930 3.038 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.054 -7.884 0.193 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.934 -6.488 0.823 1.00 0.00 H new ATOM 507 N VAL A 34 3.872 -7.602 6.153 1.00 0.00 N ATOM 508 CA VAL A 34 3.878 -7.789 7.599 1.00 0.00 C ATOM 509 C VAL A 34 2.501 -8.205 8.105 1.00 0.00 C ATOM 510 O VAL A 34 2.385 -8.980 9.055 1.00 0.00 O ATOM 511 CB VAL A 34 4.315 -6.506 8.330 1.00 0.00 C ATOM 512 CG1 VAL A 34 3.921 -6.566 9.798 1.00 0.00 C ATOM 513 CG2 VAL A 34 5.814 -6.292 8.180 1.00 0.00 C ATOM 0 H VAL A 34 4.126 -6.662 5.848 1.00 0.00 H new ATOM 0 HA VAL A 34 4.595 -8.581 7.812 1.00 0.00 H new ATOM 0 HB VAL A 34 3.802 -5.658 7.876 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.238 -5.651 10.298 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.839 -6.668 9.880 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.403 -7.422 10.269 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.106 -5.381 8.703 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.347 -7.142 8.607 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.064 -6.200 7.123 1.00 0.00 H new ATOM 523 N HIS A 35 1.460 -7.686 7.463 1.00 0.00 N ATOM 524 CA HIS A 35 0.089 -8.004 7.847 1.00 0.00 C ATOM 525 C HIS A 35 -0.086 -9.507 8.040 1.00 0.00 C ATOM 526 O HIS A 35 -0.746 -9.952 8.980 1.00 0.00 O ATOM 527 CB HIS A 35 -0.891 -7.496 6.789 1.00 0.00 C ATOM 528 CG HIS A 35 -1.365 -6.097 7.035 1.00 0.00 C ATOM 529 ND1 HIS A 35 -1.712 -5.628 8.285 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.548 -5.061 6.183 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.089 -4.366 8.191 1.00 0.00 C ATOM 532 NE2 HIS A 35 -1.998 -3.997 6.925 1.00 0.00 N ATOM 0 H HIS A 35 1.539 -7.044 6.675 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.121 -7.507 8.794 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.413 -7.542 5.811 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.753 -8.162 6.754 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.682 -6.171 9.148 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.373 -5.070 5.117 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.416 -3.742 9.009 1.00 0.00 H new ATOM 540 N THR A 36 0.508 -10.287 7.142 1.00 0.00 N ATOM 541 CA THR A 36 0.416 -11.740 7.211 1.00 0.00 C ATOM 542 C THR A 36 1.528 -12.321 8.077 1.00 0.00 C ATOM 543 O THR A 36 2.666 -11.853 8.040 1.00 0.00 O ATOM 544 CB THR A 36 0.488 -12.375 5.810 1.00 0.00 C ATOM 545 OG1 THR A 36 1.678 -11.947 5.138 1.00 0.00 O ATOM 546 CG2 THR A 36 -0.731 -11.998 4.981 1.00 0.00 C ATOM 0 H THR A 36 1.058 -9.936 6.358 1.00 0.00 H new ATOM 0 HA THR A 36 -0.550 -11.974 7.659 1.00 0.00 H new ATOM 0 HB THR A 36 0.507 -13.458 5.928 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.103 -11.228 5.651 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.657 -12.458 3.996 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.634 -12.351 5.480 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.776 -10.914 4.873 1.00 0.00 H new ATOM 554 N GLY A 37 1.192 -13.344 8.857 1.00 0.00 N ATOM 555 CA GLY A 37 2.174 -13.972 9.722 1.00 0.00 C ATOM 556 C GLY A 37 1.983 -15.472 9.822 1.00 0.00 C ATOM 557 O GLY A 37 0.997 -16.013 9.323 1.00 0.00 O ATOM 0 H GLY A 37 0.257 -13.749 8.905 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.174 -13.761 9.344 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.110 -13.533 10.718 1.00 0.00 H new ATOM 561 N GLU A 38 2.930 -16.146 10.467 1.00 0.00 N ATOM 562 CA GLU A 38 2.862 -17.594 10.628 1.00 0.00 C ATOM 563 C GLU A 38 2.163 -17.964 11.933 1.00 0.00 C ATOM 564 O GLU A 38 2.488 -18.973 12.558 1.00 0.00 O ATOM 565 CB GLU A 38 4.267 -18.199 10.599 1.00 0.00 C ATOM 566 CG GLU A 38 5.170 -17.693 11.711 1.00 0.00 C ATOM 567 CD GLU A 38 6.536 -18.353 11.699 1.00 0.00 C ATOM 568 OE1 GLU A 38 6.592 -19.600 11.711 1.00 0.00 O ATOM 569 OE2 GLU A 38 7.548 -17.622 11.678 1.00 0.00 O ATOM 0 H GLU A 38 3.753 -15.713 10.886 1.00 0.00 H new ATOM 0 HA GLU A 38 2.283 -18.000 9.798 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.188 -19.284 10.672 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.729 -17.977 9.637 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.291 -16.614 11.613 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.691 -17.874 12.673 1.00 0.00 H new ATOM 576 N ARG A 39 1.203 -17.139 12.337 1.00 0.00 N ATOM 577 CA ARG A 39 0.459 -17.378 13.568 1.00 0.00 C ATOM 578 C ARG A 39 -0.293 -18.704 13.501 1.00 0.00 C ATOM 579 O ARG A 39 -1.350 -18.799 12.878 1.00 0.00 O ATOM 580 CB ARG A 39 -0.524 -16.235 13.825 1.00 0.00 C ATOM 581 CG ARG A 39 -1.307 -16.384 15.119 1.00 0.00 C ATOM 582 CD ARG A 39 -2.351 -15.288 15.268 1.00 0.00 C ATOM 583 NE ARG A 39 -1.758 -14.019 15.680 1.00 0.00 N ATOM 584 CZ ARG A 39 -2.400 -12.857 15.632 1.00 0.00 C ATOM 585 NH1 ARG A 39 -3.650 -12.805 15.192 1.00 0.00 N ATOM 586 NH2 ARG A 39 -1.792 -11.745 16.024 1.00 0.00 N ATOM 0 H ARG A 39 0.922 -16.300 11.830 1.00 0.00 H new ATOM 0 HA ARG A 39 1.173 -17.426 14.390 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.025 -15.294 13.849 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.224 -16.175 12.992 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.795 -17.358 15.140 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.622 -16.353 15.966 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.873 -15.153 14.321 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.096 -15.595 16.002 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.798 -14.025 16.024 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.120 -13.658 14.890 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.141 -11.912 15.156 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.831 -11.782 16.363 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.286 -10.853 15.987 1.00 0.00 H new ATOM 600 N SER A 40 0.261 -19.726 14.146 1.00 0.00 N ATOM 601 CA SER A 40 -0.354 -21.048 14.155 1.00 0.00 C ATOM 602 C SER A 40 -0.909 -21.378 15.537 1.00 0.00 C ATOM 603 O SER A 40 -0.472 -20.821 16.544 1.00 0.00 O ATOM 604 CB SER A 40 0.663 -22.110 13.734 1.00 0.00 C ATOM 605 OG SER A 40 1.812 -22.072 14.563 1.00 0.00 O ATOM 0 H SER A 40 1.134 -19.664 14.669 1.00 0.00 H new ATOM 0 HA SER A 40 -1.179 -21.043 13.442 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.205 -23.098 13.787 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.954 -21.948 12.696 1.00 0.00 H new ATOM 0 HG SER A 40 2.446 -22.761 14.275 1.00 0.00 H new ATOM 611 N SER A 41 -1.877 -22.289 15.577 1.00 0.00 N ATOM 612 CA SER A 41 -2.496 -22.692 16.834 1.00 0.00 C ATOM 613 C SER A 41 -2.610 -24.211 16.921 1.00 0.00 C ATOM 614 O SER A 41 -2.202 -24.820 17.909 1.00 0.00 O ATOM 615 CB SER A 41 -3.881 -22.056 16.972 1.00 0.00 C ATOM 616 OG SER A 41 -3.792 -20.642 17.003 1.00 0.00 O ATOM 0 H SER A 41 -2.249 -22.762 14.753 1.00 0.00 H new ATOM 0 HA SER A 41 -1.862 -22.345 17.650 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.511 -22.366 16.139 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.360 -22.413 17.884 1.00 0.00 H new ATOM 0 HG SER A 41 -4.690 -20.260 17.090 1.00 0.00 H new ATOM 622 N GLY A 42 -3.170 -24.817 15.878 1.00 0.00 N ATOM 623 CA GLY A 42 -3.329 -26.259 15.855 1.00 0.00 C ATOM 624 C GLY A 42 -2.034 -26.990 16.149 1.00 0.00 C ATOM 625 O GLY A 42 -1.682 -27.234 17.304 1.00 0.00 O ATOM 0 H GLY A 42 -3.516 -24.335 15.049 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.081 -26.550 16.588 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.701 -26.565 14.877 1.00 0.00 H new ATOM 629 N PRO A 43 -1.300 -27.353 15.087 1.00 0.00 N ATOM 630 CA PRO A 43 -0.026 -28.067 15.212 1.00 0.00 C ATOM 631 C PRO A 43 1.076 -27.189 15.795 1.00 0.00 C ATOM 632 O PRO A 43 0.867 -26.003 16.051 1.00 0.00 O ATOM 633 CB PRO A 43 0.307 -28.454 13.769 1.00 0.00 C ATOM 634 CG PRO A 43 -0.402 -27.445 12.933 1.00 0.00 C ATOM 635 CD PRO A 43 -1.658 -27.095 13.682 1.00 0.00 C ATOM 0 HA PRO A 43 -0.101 -28.917 15.890 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.382 -28.431 13.591 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.032 -29.465 13.542 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.218 -26.562 12.777 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.635 -27.849 11.948 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.943 -26.055 13.524 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.501 -27.708 13.363 1.00 0.00 H new ATOM 643 N SER A 44 2.249 -27.778 16.003 1.00 0.00 N ATOM 644 CA SER A 44 3.383 -27.050 16.560 1.00 0.00 C ATOM 645 C SER A 44 4.656 -27.342 15.772 1.00 0.00 C ATOM 646 O SER A 44 4.667 -28.192 14.882 1.00 0.00 O ATOM 647 CB SER A 44 3.582 -27.421 18.030 1.00 0.00 C ATOM 648 OG SER A 44 2.484 -26.994 18.818 1.00 0.00 O ATOM 0 H SER A 44 2.439 -28.758 15.794 1.00 0.00 H new ATOM 0 HA SER A 44 3.169 -25.984 16.488 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.702 -28.500 18.123 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.500 -26.965 18.402 1.00 0.00 H new ATOM 0 HG SER A 44 2.635 -27.245 19.753 1.00 0.00 H new ATOM 654 N SER A 45 5.728 -26.632 16.107 1.00 0.00 N ATOM 655 CA SER A 45 7.007 -26.811 15.430 1.00 0.00 C ATOM 656 C SER A 45 6.823 -26.813 13.915 1.00 0.00 C ATOM 657 O SER A 45 7.424 -27.619 13.206 1.00 0.00 O ATOM 658 CB SER A 45 7.665 -28.118 15.876 1.00 0.00 C ATOM 659 OG SER A 45 9.071 -28.064 15.707 1.00 0.00 O ATOM 0 H SER A 45 5.736 -25.927 16.844 1.00 0.00 H new ATOM 0 HA SER A 45 7.654 -25.976 15.700 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.428 -28.309 16.923 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.258 -28.949 15.300 1.00 0.00 H new ATOM 0 HG SER A 45 9.469 -28.910 16.000 1.00 0.00 H new ATOM 665 N GLY A 46 5.987 -25.902 13.425 1.00 0.00 N ATOM 666 CA GLY A 46 5.738 -25.815 11.998 1.00 0.00 C ATOM 667 C GLY A 46 7.009 -25.598 11.201 1.00 0.00 C ATOM 668 O GLY A 46 6.976 -24.874 10.207 1.00 0.00 O ATOM 0 H GLY A 46 5.478 -25.223 13.991 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.253 -26.731 11.660 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.046 -24.996 11.802 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.955 -2.106 6.497 1.00 0.00 ZN