USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 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 Single : A 5 THR OG1 : rot 180:sc= -0.0238 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0124 K(o=-0.012,f=-1.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -148:sc= -0.408 (180deg=-1.48) USER MOD Single : A 20 THR OG1 : rot 120:sc= 1.17 USER MOD Single : A 21 THR OG1 : rot 47:sc= 0.0567 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.388 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.808 USER MOD Single : A 30 HIS : no HD1:sc= -0.138 X(o=-0.14,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.338 8.890 -5.146 1.00 0.00 N ATOM 43 CA CYS A 4 11.088 7.601 -5.780 1.00 0.00 C ATOM 44 C CYS A 4 10.000 6.832 -5.039 1.00 0.00 C ATOM 45 O CYS A 4 9.155 6.182 -5.655 1.00 0.00 O ATOM 46 CB CYS A 4 12.373 6.772 -5.826 1.00 0.00 C ATOM 47 SG CYS A 4 12.181 5.147 -6.627 1.00 0.00 S ATOM 0 HA CYS A 4 10.748 7.787 -6.799 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.139 7.338 -6.356 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.733 6.623 -4.808 1.00 0.00 H new ATOM 52 N THR A 5 10.027 6.911 -3.714 1.00 0.00 N ATOM 53 CA THR A 5 9.044 6.224 -2.885 1.00 0.00 C ATOM 54 C THR A 5 9.102 4.716 -3.110 1.00 0.00 C ATOM 55 O THR A 5 8.655 4.215 -4.142 1.00 0.00 O ATOM 56 CB THR A 5 7.638 6.743 -3.189 1.00 0.00 C ATOM 57 OG1 THR A 5 7.681 8.099 -3.597 1.00 0.00 O ATOM 58 CG2 THR A 5 6.697 6.649 -2.008 1.00 0.00 C ATOM 0 H THR A 5 10.720 7.445 -3.190 1.00 0.00 H new ATOM 0 HA THR A 5 9.280 6.427 -1.840 1.00 0.00 H new ATOM 0 HB THR A 5 7.260 6.103 -3.986 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.772 8.412 -3.788 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.717 7.034 -2.292 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.603 5.608 -1.700 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.092 7.238 -1.180 1.00 0.00 H new ATOM 66 N THR A 6 9.655 3.999 -2.138 1.00 0.00 N ATOM 67 CA THR A 6 9.771 2.548 -2.229 1.00 0.00 C ATOM 68 C THR A 6 9.126 1.874 -1.022 1.00 0.00 C ATOM 69 O THR A 6 9.114 2.427 0.078 1.00 0.00 O ATOM 70 CB THR A 6 11.241 2.139 -2.330 1.00 0.00 C ATOM 71 OG1 THR A 6 11.973 3.083 -3.091 1.00 0.00 O ATOM 72 CG2 THR A 6 11.442 0.781 -2.968 1.00 0.00 C ATOM 0 H THR A 6 10.030 4.399 -1.278 1.00 0.00 H new ATOM 0 HA THR A 6 9.247 2.222 -3.128 1.00 0.00 H new ATOM 0 HB THR A 6 11.600 2.097 -1.302 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.911 2.805 -3.143 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.507 0.552 -3.009 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.930 0.022 -2.377 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.034 0.790 -3.979 1.00 0.00 H new ATOM 80 N GLY A 7 8.591 0.676 -1.236 1.00 0.00 N ATOM 81 CA GLY A 7 7.951 -0.053 -0.157 1.00 0.00 C ATOM 82 C GLY A 7 6.892 -1.019 -0.656 1.00 0.00 C ATOM 83 O GLY A 7 6.923 -1.429 -1.816 1.00 0.00 O ATOM 0 H GLY A 7 8.589 0.198 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.706 -0.605 0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.495 0.655 0.535 1.00 0.00 H new ATOM 87 N PRO A 8 5.934 -1.402 0.205 1.00 0.00 N ATOM 88 CA PRO A 8 4.862 -2.330 -0.170 1.00 0.00 C ATOM 89 C PRO A 8 3.871 -1.706 -1.147 1.00 0.00 C ATOM 90 O PRO A 8 3.299 -2.396 -1.991 1.00 0.00 O ATOM 91 CB PRO A 8 4.176 -2.639 1.163 1.00 0.00 C ATOM 92 CG PRO A 8 4.459 -1.453 2.018 1.00 0.00 C ATOM 93 CD PRO A 8 5.820 -0.962 1.608 1.00 0.00 C ATOM 0 HA PRO A 8 5.248 -3.212 -0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.104 -2.786 1.032 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.571 -3.552 1.609 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.705 -0.679 1.874 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.443 -1.721 3.074 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.900 0.121 1.697 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.606 -1.392 2.229 1.00 0.00 H new ATOM 101 N CYS A 9 3.673 -0.398 -1.026 1.00 0.00 N ATOM 102 CA CYS A 9 2.751 0.319 -1.899 1.00 0.00 C ATOM 103 C CYS A 9 3.502 1.018 -3.028 1.00 0.00 C ATOM 104 O CYS A 9 3.081 2.071 -3.508 1.00 0.00 O ATOM 105 CB CYS A 9 1.946 1.342 -1.096 1.00 0.00 C ATOM 106 SG CYS A 9 0.378 0.697 -0.429 1.00 0.00 S ATOM 0 H CYS A 9 4.138 0.187 -0.332 1.00 0.00 H new ATOM 0 HA CYS A 9 2.067 -0.407 -2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.559 1.703 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.732 2.200 -1.733 1.00 0.00 H new ATOM 111 N CYS A 10 4.616 0.426 -3.447 1.00 0.00 N ATOM 112 CA CYS A 10 5.425 0.992 -4.519 1.00 0.00 C ATOM 113 C CYS A 10 5.872 -0.092 -5.494 1.00 0.00 C ATOM 114 O CYS A 10 6.617 -1.001 -5.129 1.00 0.00 O ATOM 115 CB CYS A 10 6.647 1.708 -3.940 1.00 0.00 C ATOM 116 SG CYS A 10 6.239 3.069 -2.799 1.00 0.00 S ATOM 0 H CYS A 10 4.978 -0.445 -3.060 1.00 0.00 H new ATOM 0 HA CYS A 10 4.812 1.713 -5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.266 0.981 -3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.246 2.103 -4.760 1.00 0.00 H new ATOM 121 N ARG A 11 5.411 0.010 -6.736 1.00 0.00 N ATOM 122 CA ARG A 11 5.763 -0.962 -7.764 1.00 0.00 C ATOM 123 C ARG A 11 6.914 -0.452 -8.625 1.00 0.00 C ATOM 124 O ARG A 11 6.698 0.091 -9.709 1.00 0.00 O ATOM 125 CB ARG A 11 4.549 -1.268 -8.644 1.00 0.00 C ATOM 126 CG ARG A 11 3.608 -2.300 -8.045 1.00 0.00 C ATOM 127 CD ARG A 11 2.199 -2.156 -8.596 1.00 0.00 C ATOM 128 NE ARG A 11 1.308 -3.204 -8.104 1.00 0.00 N ATOM 129 CZ ARG A 11 0.125 -3.485 -8.645 1.00 0.00 C ATOM 130 NH1 ARG A 11 -0.314 -2.799 -9.693 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.622 -4.456 -8.136 1.00 0.00 N ATOM 0 H ARG A 11 4.793 0.756 -7.055 1.00 0.00 H new ATOM 0 HA ARG A 11 6.083 -1.878 -7.267 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.997 -0.345 -8.821 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.895 -1.624 -9.615 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.982 -3.302 -8.257 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.589 -2.190 -6.961 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.799 -1.181 -8.318 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.231 -2.189 -9.685 1.00 0.00 H new ATOM 0 HE ARG A 11 1.610 -3.752 -7.299 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.256 -2.051 -10.088 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.222 -3.019 -10.103 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.290 -4.986 -7.331 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.529 -4.672 -8.550 1.00 0.00 H new ATOM 145 N GLN A 12 8.136 -0.629 -8.135 1.00 0.00 N ATOM 146 CA GLN A 12 9.322 -0.187 -8.860 1.00 0.00 C ATOM 147 C GLN A 12 9.295 1.323 -9.077 1.00 0.00 C ATOM 148 O GLN A 12 9.106 1.797 -10.197 1.00 0.00 O ATOM 149 CB GLN A 12 9.421 -0.908 -10.206 1.00 0.00 C ATOM 150 CG GLN A 12 10.848 -1.070 -10.705 1.00 0.00 C ATOM 151 CD GLN A 12 10.953 -2.047 -11.859 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.983 -2.719 -12.210 1.00 0.00 O ATOM 153 NE2 GLN A 12 12.136 -2.131 -12.457 1.00 0.00 N ATOM 0 H GLN A 12 8.331 -1.075 -7.239 1.00 0.00 H new ATOM 0 HA GLN A 12 10.198 -0.433 -8.260 1.00 0.00 H new ATOM 0 HB2 GLN A 12 8.962 -1.893 -10.116 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.846 -0.355 -10.948 1.00 0.00 H new ATOM 0 HG2 GLN A 12 11.232 -0.099 -11.019 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.479 -1.412 -9.885 1.00 0.00 H new ATOM 0 HE21 GLN A 12 12.913 -1.555 -12.133 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.267 -2.771 -13.240 1.00 0.00 H new ATOM 162 N CYS A 13 9.485 2.074 -7.997 1.00 0.00 N ATOM 163 CA CYS A 13 9.483 3.531 -8.068 1.00 0.00 C ATOM 164 C CYS A 13 8.146 4.049 -8.589 1.00 0.00 C ATOM 165 O CYS A 13 8.094 5.043 -9.313 1.00 0.00 O ATOM 166 CB CYS A 13 10.618 4.019 -8.970 1.00 0.00 C ATOM 167 SG CYS A 13 11.370 5.590 -8.434 1.00 0.00 S ATOM 0 H CYS A 13 9.642 1.698 -7.062 1.00 0.00 H new ATOM 0 HA CYS A 13 9.635 3.919 -7.061 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.392 3.253 -9.009 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.236 4.138 -9.984 1.00 0.00 H new ATOM 172 N LYS A 14 7.067 3.369 -8.214 1.00 0.00 N ATOM 173 CA LYS A 14 5.730 3.761 -8.643 1.00 0.00 C ATOM 174 C LYS A 14 4.698 3.445 -7.565 1.00 0.00 C ATOM 175 O LYS A 14 4.285 2.297 -7.405 1.00 0.00 O ATOM 176 CB LYS A 14 5.359 3.047 -9.945 1.00 0.00 C ATOM 177 CG LYS A 14 6.338 3.303 -11.079 1.00 0.00 C ATOM 178 CD LYS A 14 6.015 2.452 -12.296 1.00 0.00 C ATOM 179 CE LYS A 14 6.700 2.982 -13.545 1.00 0.00 C ATOM 180 NZ LYS A 14 6.870 1.923 -14.578 1.00 0.00 N ATOM 0 H LYS A 14 7.093 2.544 -7.614 1.00 0.00 H new ATOM 0 HA LYS A 14 5.732 4.837 -8.815 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.304 1.974 -9.759 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.365 3.368 -10.255 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.311 4.358 -11.353 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.352 3.087 -10.742 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.329 1.424 -12.116 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.936 2.433 -12.452 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.114 3.803 -13.960 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.675 3.389 -13.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.341 2.325 -15.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.450 1.151 -14.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.938 1.552 -14.851 1.00 0.00 H new ATOM 194 N LEU A 15 4.286 4.472 -6.829 1.00 0.00 N ATOM 195 CA LEU A 15 3.302 4.304 -5.766 1.00 0.00 C ATOM 196 C LEU A 15 1.970 3.819 -6.329 1.00 0.00 C ATOM 197 O LEU A 15 1.568 4.212 -7.424 1.00 0.00 O ATOM 198 CB LEU A 15 3.102 5.621 -5.014 1.00 0.00 C ATOM 199 CG LEU A 15 2.839 5.477 -3.514 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.328 6.707 -2.765 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.358 5.246 -3.254 1.00 0.00 C ATOM 0 H LEU A 15 4.618 5.429 -6.949 1.00 0.00 H new ATOM 0 HA LEU A 15 3.678 3.552 -5.073 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.988 6.240 -5.154 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.266 6.155 -5.464 1.00 0.00 H new ATOM 0 HG LEU A 15 3.392 4.612 -3.149 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.132 6.586 -1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.399 6.829 -2.926 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.803 7.589 -3.132 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.188 5.146 -2.182 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.786 6.092 -3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.038 4.335 -3.759 1.00 0.00 H new ATOM 213 N LYS A 16 1.290 2.964 -5.573 1.00 0.00 N ATOM 214 CA LYS A 16 0.003 2.425 -5.997 1.00 0.00 C ATOM 215 C LYS A 16 -1.117 3.435 -5.755 1.00 0.00 C ATOM 216 O LYS A 16 -1.033 4.260 -4.845 1.00 0.00 O ATOM 217 CB LYS A 16 -0.299 1.123 -5.252 1.00 0.00 C ATOM 218 CG LYS A 16 0.213 -0.118 -5.965 1.00 0.00 C ATOM 219 CD LYS A 16 1.589 -0.521 -5.462 1.00 0.00 C ATOM 220 CE LYS A 16 1.500 -1.634 -4.430 1.00 0.00 C ATOM 221 NZ LYS A 16 1.019 -2.909 -5.028 1.00 0.00 N ATOM 0 H LYS A 16 1.608 2.629 -4.664 1.00 0.00 H new ATOM 0 HA LYS A 16 0.058 2.219 -7.066 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.146 1.171 -4.258 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.377 1.034 -5.114 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.486 -0.940 -5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.257 0.070 -7.038 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.203 -0.849 -6.301 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.085 0.345 -5.023 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.480 -1.791 -3.980 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.826 -1.332 -3.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.472 -3.440 -4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.414 -2.701 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.834 -3.478 -5.334 1.00 0.00 H new ATOM 235 N PRO A 17 -2.184 3.383 -6.571 1.00 0.00 N ATOM 236 CA PRO A 17 -3.323 4.297 -6.441 1.00 0.00 C ATOM 237 C PRO A 17 -3.882 4.329 -5.022 1.00 0.00 C ATOM 238 O PRO A 17 -3.918 3.308 -4.336 1.00 0.00 O ATOM 239 CB PRO A 17 -4.357 3.719 -7.410 1.00 0.00 C ATOM 240 CG PRO A 17 -3.555 2.974 -8.420 1.00 0.00 C ATOM 241 CD PRO A 17 -2.364 2.429 -7.682 1.00 0.00 C ATOM 0 HA PRO A 17 -3.044 5.328 -6.660 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.056 3.060 -6.896 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.947 4.508 -7.877 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.139 2.169 -8.866 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.244 3.630 -9.233 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.545 1.418 -7.318 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.482 2.385 -8.320 1.00 0.00 H new ATOM 249 N ALA A 18 -4.315 5.508 -4.589 1.00 0.00 N ATOM 250 CA ALA A 18 -4.872 5.673 -3.252 1.00 0.00 C ATOM 251 C ALA A 18 -6.098 4.788 -3.055 1.00 0.00 C ATOM 252 O ALA A 18 -7.043 4.836 -3.842 1.00 0.00 O ATOM 253 CB ALA A 18 -5.227 7.132 -3.005 1.00 0.00 C ATOM 0 H ALA A 18 -4.291 6.363 -5.144 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.115 5.367 -2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.642 7.241 -2.003 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.330 7.745 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.964 7.457 -3.740 1.00 0.00 H new ATOM 259 N GLY A 19 -6.075 3.981 -1.999 1.00 0.00 N ATOM 260 CA GLY A 19 -7.190 3.097 -1.717 1.00 0.00 C ATOM 261 C GLY A 19 -6.984 1.705 -2.282 1.00 0.00 C ATOM 262 O GLY A 19 -7.948 1.012 -2.609 1.00 0.00 O ATOM 0 H GLY A 19 -5.304 3.924 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.333 3.030 -0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.102 3.524 -2.134 1.00 0.00 H new ATOM 266 N THR A 20 -5.725 1.296 -2.398 1.00 0.00 N ATOM 267 CA THR A 20 -5.396 -0.022 -2.928 1.00 0.00 C ATOM 268 C THR A 20 -4.958 -0.964 -1.811 1.00 0.00 C ATOM 269 O THR A 20 -4.304 -0.547 -0.855 1.00 0.00 O ATOM 270 CB THR A 20 -4.291 0.089 -3.979 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.650 1.016 -4.988 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.974 -1.227 -4.656 1.00 0.00 C ATOM 0 H THR A 20 -4.916 1.858 -2.132 1.00 0.00 H new ATOM 0 HA THR A 20 -6.292 -0.432 -3.394 1.00 0.00 H new ATOM 0 HB THR A 20 -3.407 0.421 -3.434 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.996 1.745 -5.010 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.182 -1.077 -5.390 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.645 -1.950 -3.910 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.866 -1.603 -5.157 1.00 0.00 H new ATOM 280 N THR A 21 -5.323 -2.235 -1.938 1.00 0.00 N ATOM 281 CA THR A 21 -4.967 -3.236 -0.939 1.00 0.00 C ATOM 282 C THR A 21 -3.453 -3.357 -0.804 1.00 0.00 C ATOM 283 O THR A 21 -2.757 -3.672 -1.769 1.00 0.00 O ATOM 284 CB THR A 21 -5.567 -4.593 -1.311 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.606 -4.756 -2.717 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.973 -4.790 -0.787 1.00 0.00 C ATOM 0 H THR A 21 -5.865 -2.597 -2.723 1.00 0.00 H new ATOM 0 HA THR A 21 -5.374 -2.916 0.020 1.00 0.00 H new ATOM 0 HB THR A 21 -4.916 -5.333 -0.846 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.742 -4.497 -3.100 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.339 -5.772 -1.086 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.969 -4.720 0.301 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.626 -4.019 -1.197 1.00 0.00 H new ATOM 294 N CYS A 22 -2.949 -3.103 0.400 1.00 0.00 N ATOM 295 CA CYS A 22 -1.517 -3.183 0.661 1.00 0.00 C ATOM 296 C CYS A 22 -1.036 -4.630 0.617 1.00 0.00 C ATOM 297 O CYS A 22 -0.079 -4.955 -0.085 1.00 0.00 O ATOM 298 CB CYS A 22 -1.190 -2.566 2.022 1.00 0.00 C ATOM 299 SG CYS A 22 -1.959 -0.938 2.303 1.00 0.00 S ATOM 0 H CYS A 22 -3.511 -2.840 1.209 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.999 -2.623 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.514 -3.250 2.807 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.108 -2.466 2.113 1.00 0.00 H new ATOM 304 N TRP A 23 -1.706 -5.494 1.372 1.00 0.00 N ATOM 305 CA TRP A 23 -1.346 -6.907 1.420 1.00 0.00 C ATOM 306 C TRP A 23 -2.574 -7.788 1.217 1.00 0.00 C ATOM 307 O TRP A 23 -3.331 -8.040 2.155 1.00 0.00 O ATOM 308 CB TRP A 23 -0.679 -7.240 2.756 1.00 0.00 C ATOM 309 CG TRP A 23 0.260 -8.405 2.677 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.198 -8.637 1.712 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.351 -9.497 3.598 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.867 -9.807 1.978 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.366 -10.354 3.130 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.325 -9.834 4.774 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.719 -11.524 3.798 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.026 -10.996 5.435 1.00 0.00 C ATOM 317 CH2 TRP A 23 1.040 -11.828 4.946 1.00 0.00 C ATOM 0 H TRP A 23 -2.501 -5.241 1.959 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.642 -7.105 0.612 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.133 -6.365 3.109 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.450 -7.454 3.496 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.386 -7.995 0.864 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.615 -10.204 1.410 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.108 -9.198 5.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.501 -12.168 3.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.491 -11.267 6.344 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.291 -12.729 5.486 1.00 0.00 H new ATOM 328 N ARG A 24 -2.767 -8.253 -0.013 1.00 0.00 N ATOM 329 CA ARG A 24 -3.903 -9.106 -0.338 1.00 0.00 C ATOM 330 C ARG A 24 -3.568 -10.575 -0.099 1.00 0.00 C ATOM 331 O ARG A 24 -2.536 -11.068 -0.554 1.00 0.00 O ATOM 332 CB ARG A 24 -4.324 -8.898 -1.794 1.00 0.00 C ATOM 333 CG ARG A 24 -5.822 -9.015 -2.018 1.00 0.00 C ATOM 334 CD ARG A 24 -6.200 -8.676 -3.450 1.00 0.00 C ATOM 335 NE ARG A 24 -7.421 -9.360 -3.871 1.00 0.00 N ATOM 336 CZ ARG A 24 -8.145 -9.000 -4.928 1.00 0.00 C ATOM 337 NH1 ARG A 24 -7.776 -7.966 -5.674 1.00 0.00 N ATOM 338 NH2 ARG A 24 -9.242 -9.677 -5.241 1.00 0.00 N ATOM 0 H ARG A 24 -2.151 -8.053 -0.801 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.730 -8.830 0.316 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.992 -7.913 -2.122 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.814 -9.631 -2.419 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.147 -10.029 -1.785 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.346 -8.347 -1.335 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.338 -7.599 -3.543 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.382 -8.952 -4.116 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.737 -10.160 -3.323 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.933 -7.442 -5.438 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.335 -7.695 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.530 -10.473 -4.672 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.797 -9.402 -6.051 1.00 0.00 H new ATOM 352 N THR A 25 -4.446 -11.268 0.619 1.00 0.00 N ATOM 353 CA THR A 25 -4.242 -12.680 0.919 1.00 0.00 C ATOM 354 C THR A 25 -5.577 -13.404 1.060 1.00 0.00 C ATOM 355 O THR A 25 -6.015 -14.105 0.148 1.00 0.00 O ATOM 356 CB THR A 25 -3.422 -12.838 2.201 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.965 -12.050 3.245 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.970 -12.442 2.035 1.00 0.00 C ATOM 0 H THR A 25 -5.305 -10.875 1.004 1.00 0.00 H new ATOM 0 HA THR A 25 -3.694 -13.127 0.090 1.00 0.00 H new ATOM 0 HB THR A 25 -3.468 -13.900 2.443 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.428 -12.166 4.056 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.445 -12.578 2.981 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.508 -13.066 1.271 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.910 -11.396 1.734 1.00 0.00 H new ATOM 366 N SER A 26 -6.216 -13.229 2.210 1.00 0.00 N ATOM 367 CA SER A 26 -7.502 -13.864 2.476 1.00 0.00 C ATOM 368 C SER A 26 -8.041 -13.452 3.841 1.00 0.00 C ATOM 369 O SER A 26 -9.240 -13.226 4.006 1.00 0.00 O ATOM 370 CB SER A 26 -7.369 -15.386 2.405 1.00 0.00 C ATOM 371 OG SER A 26 -8.620 -16.018 2.617 1.00 0.00 O ATOM 0 H SER A 26 -5.865 -12.652 2.974 1.00 0.00 H new ATOM 0 HA SER A 26 -8.206 -13.533 1.713 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.973 -15.674 1.431 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.654 -15.727 3.154 1.00 0.00 H new ATOM 0 HG SER A 26 -8.508 -16.990 2.565 1.00 0.00 H new ATOM 377 N VAL A 27 -7.146 -13.358 4.817 1.00 0.00 N ATOM 378 CA VAL A 27 -7.528 -12.974 6.171 1.00 0.00 C ATOM 379 C VAL A 27 -7.525 -11.456 6.333 1.00 0.00 C ATOM 380 O VAL A 27 -8.306 -10.903 7.106 1.00 0.00 O ATOM 381 CB VAL A 27 -6.585 -13.598 7.219 1.00 0.00 C ATOM 382 CG1 VAL A 27 -5.157 -13.114 7.013 1.00 0.00 C ATOM 383 CG2 VAL A 27 -7.065 -13.283 8.628 1.00 0.00 C ATOM 0 H VAL A 27 -6.150 -13.542 4.696 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.538 -13.350 6.335 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.598 -14.680 7.090 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.508 -13.566 7.763 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.816 -13.400 6.018 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.123 -12.029 7.110 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.386 -13.732 9.353 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.086 -12.203 8.772 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.067 -13.688 8.770 1.00 0.00 H new ATOM 387 N SER A 28 -6.641 -10.790 5.598 1.00 0.00 N ATOM 388 CA SER A 28 -6.536 -9.337 5.660 1.00 0.00 C ATOM 389 C SER A 28 -6.372 -8.743 4.264 1.00 0.00 C ATOM 390 O SER A 28 -6.280 -9.470 3.276 1.00 0.00 O ATOM 391 CB SER A 28 -5.356 -8.927 6.543 1.00 0.00 C ATOM 392 OG SER A 28 -5.714 -8.944 7.914 1.00 0.00 O ATOM 0 H SER A 28 -5.987 -11.233 4.953 1.00 0.00 H new ATOM 0 HA SER A 28 -7.458 -8.950 6.094 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.519 -9.605 6.374 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.019 -7.929 6.264 1.00 0.00 H new ATOM 0 HG SER A 28 -4.942 -8.680 8.457 1.00 0.00 H new ATOM 398 N SER A 29 -6.337 -7.416 4.192 1.00 0.00 N ATOM 399 CA SER A 29 -6.184 -6.724 2.918 1.00 0.00 C ATOM 400 C SER A 29 -5.745 -5.280 3.131 1.00 0.00 C ATOM 401 O SER A 29 -4.856 -4.781 2.442 1.00 0.00 O ATOM 402 CB SER A 29 -7.496 -6.760 2.132 1.00 0.00 C ATOM 403 OG SER A 29 -8.318 -7.833 2.558 1.00 0.00 O ATOM 0 H SER A 29 -6.413 -6.799 5.001 1.00 0.00 H new ATOM 0 HA SER A 29 -5.412 -7.238 2.346 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.027 -5.817 2.262 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.283 -6.861 1.068 1.00 0.00 H new ATOM 0 HG SER A 29 -9.151 -7.832 2.041 1.00 0.00 H new ATOM 409 N HIS A 30 -6.376 -4.616 4.091 1.00 0.00 N ATOM 410 CA HIS A 30 -6.054 -3.227 4.400 1.00 0.00 C ATOM 411 C HIS A 30 -6.293 -2.331 3.190 1.00 0.00 C ATOM 412 O HIS A 30 -6.749 -2.791 2.144 1.00 0.00 O ATOM 413 CB HIS A 30 -4.599 -3.109 4.858 1.00 0.00 C ATOM 414 CG HIS A 30 -4.421 -3.276 6.335 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.247 -2.970 6.991 1.00 0.00 N ATOM 416 CD2 HIS A 30 -5.277 -3.718 7.287 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.388 -3.219 8.281 1.00 0.00 C ATOM 418 NE2 HIS A 30 -4.610 -3.673 8.486 1.00 0.00 N ATOM 0 H HIS A 30 -7.114 -5.016 4.670 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.709 -2.899 5.207 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.002 -3.860 4.341 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.211 -2.134 4.561 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.295 -4.045 7.132 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.632 -3.075 9.039 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.997 -3.946 9.389 1.00 0.00 H new ATOM 427 N TYR A 31 -5.981 -1.047 3.340 1.00 0.00 N ATOM 428 CA TYR A 31 -6.162 -0.085 2.259 1.00 0.00 C ATOM 429 C TYR A 31 -5.085 0.994 2.306 1.00 0.00 C ATOM 430 O TYR A 31 -4.957 1.714 3.296 1.00 0.00 O ATOM 431 CB TYR A 31 -7.548 0.556 2.346 1.00 0.00 C ATOM 432 CG TYR A 31 -8.679 -0.398 2.036 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.679 -1.148 0.866 1.00 0.00 C ATOM 434 CD2 TYR A 31 -9.745 -0.550 2.913 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.711 -2.021 0.578 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.780 -1.422 2.633 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.759 -2.155 1.465 1.00 0.00 C ATOM 438 OH TYR A 31 -11.788 -3.023 1.182 1.00 0.00 O ATOM 0 H TYR A 31 -5.602 -0.649 4.199 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.075 -0.618 1.312 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.690 0.960 3.348 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.594 1.397 1.654 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.859 -1.047 0.170 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.766 0.022 3.829 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.697 -2.595 -0.337 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.602 -1.529 3.326 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.445 -3.000 1.909 1.00 0.00 H new ATOM 448 N CYS A 32 -4.314 1.100 1.229 1.00 0.00 N ATOM 449 CA CYS A 32 -3.248 2.092 1.146 1.00 0.00 C ATOM 450 C CYS A 32 -3.820 3.506 1.137 1.00 0.00 C ATOM 451 O CYS A 32 -5.028 3.696 0.999 1.00 0.00 O ATOM 452 CB CYS A 32 -2.405 1.862 -0.109 1.00 0.00 C ATOM 453 SG CYS A 32 -0.664 2.369 0.061 1.00 0.00 S ATOM 0 H CYS A 32 -4.407 0.511 0.401 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.614 1.982 2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.440 0.804 -0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.852 2.409 -0.939 1.00 0.00 H new ATOM 458 N THR A 33 -2.944 4.494 1.286 1.00 0.00 N ATOM 459 CA THR A 33 -3.362 5.891 1.295 1.00 0.00 C ATOM 460 C THR A 33 -3.115 6.542 -0.062 1.00 0.00 C ATOM 461 O THR A 33 -3.900 7.375 -0.514 1.00 0.00 O ATOM 462 CB THR A 33 -2.616 6.661 2.386 1.00 0.00 C ATOM 463 OG1 THR A 33 -2.923 8.042 2.324 1.00 0.00 O ATOM 464 CG2 THR A 33 -1.112 6.521 2.296 1.00 0.00 C ATOM 0 H THR A 33 -1.940 4.353 1.402 1.00 0.00 H new ATOM 0 HA THR A 33 -4.431 5.923 1.504 1.00 0.00 H new ATOM 0 HB THR A 33 -2.950 6.224 3.327 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.438 8.517 3.030 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.645 7.092 3.099 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.838 5.470 2.391 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.768 6.900 1.334 1.00 0.00 H new ATOM 472 N GLY A 34 -2.019 6.156 -0.707 1.00 0.00 N ATOM 473 CA GLY A 34 -1.689 6.711 -2.006 1.00 0.00 C ATOM 474 C GLY A 34 -0.699 7.856 -1.912 1.00 0.00 C ATOM 475 O GLY A 34 0.078 8.091 -2.838 1.00 0.00 O ATOM 0 H GLY A 34 -1.354 5.469 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.274 5.926 -2.638 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.600 7.061 -2.490 1.00 0.00 H new ATOM 479 N ARG A 35 -0.727 8.570 -0.792 1.00 0.00 N ATOM 480 CA ARG A 35 0.174 9.696 -0.581 1.00 0.00 C ATOM 481 C ARG A 35 1.595 9.213 -0.311 1.00 0.00 C ATOM 482 O ARG A 35 2.567 9.870 -0.685 1.00 0.00 O ATOM 483 CB ARG A 35 -0.314 10.556 0.587 1.00 0.00 C ATOM 484 CG ARG A 35 -1.533 11.400 0.252 1.00 0.00 C ATOM 485 CD ARG A 35 -1.163 12.594 -0.613 1.00 0.00 C ATOM 486 NE ARG A 35 -0.605 13.690 0.176 1.00 0.00 N ATOM 487 CZ ARG A 35 -1.329 14.472 0.974 1.00 0.00 C ATOM 488 NH1 ARG A 35 -2.637 14.283 1.091 1.00 0.00 N ATOM 489 NH2 ARG A 35 -0.742 15.446 1.656 1.00 0.00 N ATOM 0 H ARG A 35 -1.364 8.389 -0.016 1.00 0.00 H new ATOM 0 HA ARG A 35 0.180 10.298 -1.489 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.552 9.908 1.430 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.495 11.212 0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.270 10.787 -0.268 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.001 11.748 1.173 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.439 12.285 -1.367 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.048 12.944 -1.145 1.00 0.00 H new ATOM 0 HE ARG A 35 0.398 13.866 0.112 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.093 13.535 0.568 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.187 14.885 1.704 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.263 15.595 1.569 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.296 16.046 2.268 1.00 0.00 H new ATOM 503 N SER A 36 1.709 8.060 0.340 1.00 0.00 N ATOM 504 CA SER A 36 3.012 7.488 0.659 1.00 0.00 C ATOM 505 C SER A 36 2.975 5.966 0.570 1.00 0.00 C ATOM 506 O SER A 36 1.903 5.364 0.501 1.00 0.00 O ATOM 507 CB SER A 36 3.451 7.917 2.060 1.00 0.00 C ATOM 508 OG SER A 36 2.502 7.523 3.036 1.00 0.00 O ATOM 0 H SER A 36 0.915 7.504 0.657 1.00 0.00 H new ATOM 0 HA SER A 36 3.732 7.859 -0.070 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.420 7.475 2.292 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.579 8.999 2.089 1.00 0.00 H new ATOM 0 HG SER A 36 2.807 7.808 3.923 1.00 0.00 H new ATOM 514 N CYS A 37 4.152 5.349 0.570 1.00 0.00 N ATOM 515 CA CYS A 37 4.253 3.896 0.490 1.00 0.00 C ATOM 516 C CYS A 37 3.814 3.246 1.798 1.00 0.00 C ATOM 517 O CYS A 37 3.298 2.129 1.804 1.00 0.00 O ATOM 518 CB CYS A 37 5.688 3.483 0.156 1.00 0.00 C ATOM 519 SG CYS A 37 5.808 2.125 -1.054 1.00 0.00 S ATOM 0 H CYS A 37 5.049 5.832 0.624 1.00 0.00 H new ATOM 0 HA CYS A 37 3.589 3.553 -0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.223 4.350 -0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.192 3.182 1.075 1.00 0.00 H new ATOM 524 N GLU A 38 4.023 3.953 2.904 1.00 0.00 N ATOM 525 CA GLU A 38 3.648 3.444 4.218 1.00 0.00 C ATOM 526 C GLU A 38 2.148 3.178 4.291 1.00 0.00 C ATOM 527 O GLU A 38 1.337 4.093 4.151 1.00 0.00 O ATOM 528 CB GLU A 38 4.055 4.438 5.308 1.00 0.00 C ATOM 529 CG GLU A 38 5.551 4.699 5.365 1.00 0.00 C ATOM 530 CD GLU A 38 5.878 6.129 5.748 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.720 7.024 4.892 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.293 6.354 6.905 1.00 0.00 O ATOM 0 H GLU A 38 4.450 4.879 2.916 1.00 0.00 H new ATOM 0 HA GLU A 38 4.174 2.503 4.379 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.536 5.382 5.140 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.723 4.060 6.275 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.008 4.020 6.085 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.992 4.477 4.393 1.00 0.00 H new ATOM 539 N CYS A 39 1.786 1.918 4.511 1.00 0.00 N ATOM 540 CA CYS A 39 0.383 1.531 4.603 1.00 0.00 C ATOM 541 C CYS A 39 -0.141 1.721 6.026 1.00 0.00 C ATOM 542 O CYS A 39 0.537 1.377 6.994 1.00 0.00 O ATOM 543 CB CYS A 39 0.207 0.073 4.173 1.00 0.00 C ATOM 544 SG CYS A 39 -1.514 -0.521 4.240 1.00 0.00 S ATOM 0 H CYS A 39 2.445 1.148 4.629 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.191 2.172 3.934 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.580 -0.042 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.823 -0.560 4.812 1.00 0.00 H new ATOM 549 N PRO A 40 -1.360 2.273 6.175 1.00 0.00 N ATOM 550 CA PRO A 40 -1.964 2.503 7.492 1.00 0.00 C ATOM 551 C PRO A 40 -1.962 1.248 8.358 1.00 0.00 C ATOM 552 O PRO A 40 -2.189 0.143 7.866 1.00 0.00 O ATOM 553 CB PRO A 40 -3.398 2.919 7.158 1.00 0.00 C ATOM 554 CG PRO A 40 -3.317 3.491 5.786 1.00 0.00 C ATOM 555 CD PRO A 40 -2.242 2.715 5.078 1.00 0.00 C ATOM 0 HA PRO A 40 -1.413 3.247 8.068 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.076 2.066 7.192 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.774 3.653 7.871 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.271 3.398 5.267 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.074 4.553 5.819 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.654 1.869 4.528 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.708 3.334 4.358 1.00 0.00 H new ATOM 563 N SER A 41 -1.703 1.427 9.649 1.00 0.00 N ATOM 564 CA SER A 41 -1.671 0.308 10.584 1.00 0.00 C ATOM 565 C SER A 41 -2.980 0.211 11.361 1.00 0.00 C ATOM 566 O SER A 41 -2.988 -0.136 12.542 1.00 0.00 O ATOM 567 CB SER A 41 -0.498 0.461 11.554 1.00 0.00 C ATOM 568 OG SER A 41 0.053 -0.801 11.891 1.00 0.00 O ATOM 0 H SER A 41 -1.512 2.336 10.072 1.00 0.00 H new ATOM 0 HA SER A 41 -1.542 -0.610 10.010 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.271 1.089 11.104 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.834 0.968 12.459 1.00 0.00 H new ATOM 0 HG SER A 41 0.802 -0.676 12.511 1.00 0.00 H new ATOM 574 N TYR A 42 -4.085 0.520 10.690 1.00 0.00 N ATOM 575 CA TYR A 42 -5.400 0.468 11.318 1.00 0.00 C ATOM 576 C TYR A 42 -6.363 -0.385 10.494 1.00 0.00 C ATOM 577 O TYR A 42 -6.268 -0.433 9.268 1.00 0.00 O ATOM 578 CB TYR A 42 -5.964 1.882 11.485 1.00 0.00 C ATOM 579 CG TYR A 42 -6.455 2.177 12.885 1.00 0.00 C ATOM 580 CD1 TYR A 42 -5.575 2.200 13.960 1.00 0.00 C ATOM 581 CD2 TYR A 42 -7.798 2.432 13.131 1.00 0.00 C ATOM 582 CE1 TYR A 42 -6.020 2.469 15.240 1.00 0.00 C ATOM 583 CE2 TYR A 42 -8.250 2.702 14.409 1.00 0.00 C ATOM 584 CZ TYR A 42 -7.358 2.719 15.459 1.00 0.00 C ATOM 585 OH TYR A 42 -7.804 2.988 16.733 1.00 0.00 O ATOM 0 H TYR A 42 -4.096 0.809 9.712 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.289 0.011 12.301 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.193 2.605 11.219 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.787 2.021 10.784 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.526 2.004 13.792 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.500 2.419 12.311 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -5.323 2.483 16.065 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -9.297 2.899 14.584 1.00 0.00 H new ATOM 0 HH TYR A 42 -8.772 3.143 16.715 1.00 0.00 H new