USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 248 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 Set 1.1: A 16 GLN : amide:sc= 0.339! C(o=-0.019!,f=-6.6!) USER MOD Set 1.2: A 20 SER OG : rot -114:sc= -0.358! USER MOD Single : A 6 THR OG1 : rot -44:sc= 0.0548 USER MOD Single : A 9 LYS NZ :NH3+ 144:sc= -0.0786 (180deg=-0.642) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0801 USER MOD Single : A 13 THR OG1 : rot -143:sc= 2.18 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 21 MET CE :methyl 172:sc= -0.624 (180deg=-0.702) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.963 USER MOD Single : A 26 SER OG : rot 180:sc= 0.014 USER MOD Single : A 30 LYS NZ :NH3+ -125:sc= 1.06 (180deg=-1.14!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -1.11 USER MOD Single : A 34 THR OG1 : rot 154:sc= 0.373 USER MOD ----------------------------------------------------------------- ATOM 38 N CYS A 3 -3.423 11.846 -0.701 1.00 1.00 N ATOM 39 CA CYS A 3 -3.521 10.585 -1.471 1.00 1.00 C ATOM 40 C CYS A 3 -4.195 9.597 -0.536 1.00 1.00 C ATOM 41 O CYS A 3 -3.988 9.667 0.666 1.00 1.00 O ATOM 42 CB CYS A 3 -2.099 10.134 -1.856 1.00 1.00 C ATOM 43 SG CYS A 3 -0.765 10.540 -0.699 1.00 1.00 S ATOM 0 HA CYS A 3 -4.090 10.681 -2.396 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -2.112 9.053 -1.992 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -1.854 10.574 -2.823 1.00 1.00 H new ATOM 48 N ILE A 4 -4.966 8.727 -1.116 1.00 1.00 N ATOM 49 CA ILE A 4 -5.691 7.696 -0.348 1.00 1.00 C ATOM 50 C ILE A 4 -5.389 6.359 -1.002 1.00 1.00 C ATOM 51 O ILE A 4 -4.918 6.298 -2.124 1.00 1.00 O ATOM 52 CB ILE A 4 -7.222 8.044 -0.385 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.740 8.410 -1.824 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.507 9.234 0.554 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.917 7.159 -2.731 1.00 1.00 C ATOM 0 H ILE A 4 -5.125 8.691 -2.123 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.385 7.653 0.697 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.750 7.147 -0.061 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.693 8.932 -1.741 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -7.039 9.099 -2.294 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.570 9.473 0.526 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -7.221 8.971 1.572 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.932 10.101 0.228 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.276 7.469 -3.712 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.959 6.650 -2.839 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.640 6.480 -2.278 1.00 1.00 H new ATOM 67 N ASP A 5 -5.680 5.337 -0.266 1.00 1.00 N ATOM 68 CA ASP A 5 -5.475 3.949 -0.717 1.00 1.00 C ATOM 69 C ASP A 5 -6.625 3.572 -1.638 1.00 1.00 C ATOM 70 O ASP A 5 -7.651 4.223 -1.693 1.00 1.00 O ATOM 71 CB ASP A 5 -5.493 3.055 0.491 1.00 1.00 C ATOM 72 CG ASP A 5 -4.592 3.702 1.507 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.419 3.637 1.267 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.065 4.247 2.480 1.00 1.00 O ATOM 0 H ASP A 5 -6.070 5.414 0.673 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.527 3.845 -1.244 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.505 2.948 0.881 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.141 2.054 0.240 1.00 1.00 H new ATOM 79 N THR A 6 -6.403 2.512 -2.350 1.00 1.00 N ATOM 80 CA THR A 6 -7.462 2.038 -3.287 1.00 1.00 C ATOM 81 C THR A 6 -7.407 0.497 -3.265 1.00 1.00 C ATOM 82 O THR A 6 -7.897 -0.183 -4.146 1.00 1.00 O ATOM 83 CB THR A 6 -7.110 2.717 -4.650 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.207 2.502 -5.516 1.00 1.00 O ATOM 85 CG2 THR A 6 -5.950 2.031 -5.376 1.00 1.00 C ATOM 0 H THR A 6 -5.548 1.955 -2.330 1.00 1.00 H new ATOM 0 HA THR A 6 -8.492 2.300 -3.044 1.00 1.00 H new ATOM 0 HB THR A 6 -6.866 3.757 -4.434 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.505 1.572 -5.441 1.00 1.00 H new ATOM 0 HG21 THR A 6 -5.752 2.547 -6.315 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.059 2.063 -4.750 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.212 0.993 -5.581 1.00 1.00 H new ATOM 93 N ILE A 7 -6.803 -0.006 -2.218 1.00 1.00 N ATOM 94 CA ILE A 7 -6.653 -1.480 -2.042 1.00 1.00 C ATOM 95 C ILE A 7 -7.190 -1.855 -0.647 1.00 1.00 C ATOM 96 O ILE A 7 -7.156 -1.030 0.244 1.00 1.00 O ATOM 97 CB ILE A 7 -5.132 -1.764 -2.222 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.750 -3.224 -2.000 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.333 -0.966 -1.179 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.185 -4.132 -3.172 1.00 1.00 C ATOM 0 H ILE A 7 -6.401 0.554 -1.466 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.215 -2.079 -2.758 1.00 1.00 H new ATOM 0 HB ILE A 7 -4.906 -1.484 -3.251 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.671 -3.298 -1.868 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.209 -3.581 -1.078 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.269 -1.165 -1.306 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -4.521 0.099 -1.313 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -4.642 -1.265 -0.177 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.890 -5.160 -2.964 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.268 -4.082 -3.289 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.705 -3.795 -4.091 1.00 1.00 H new ATOM 112 N PRO A 8 -7.673 -3.059 -0.453 1.00 1.00 N ATOM 113 CA PRO A 8 -7.682 -3.752 0.854 1.00 1.00 C ATOM 114 C PRO A 8 -6.305 -3.801 1.502 1.00 1.00 C ATOM 115 O PRO A 8 -5.401 -4.435 0.993 1.00 1.00 O ATOM 116 CB PRO A 8 -8.233 -5.171 0.596 1.00 1.00 C ATOM 117 CG PRO A 8 -7.825 -5.338 -0.884 1.00 1.00 C ATOM 118 CD PRO A 8 -8.298 -3.996 -1.422 1.00 1.00 C ATOM 0 HA PRO A 8 -8.308 -3.206 1.560 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -7.778 -5.921 1.243 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.311 -5.235 0.743 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.752 -5.486 -1.010 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.322 -6.181 -1.364 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.959 -3.819 -2.443 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.385 -3.916 -1.429 1.00 1.00 H new ATOM 126 N LYS A 9 -6.182 -3.126 2.614 1.00 1.00 N ATOM 127 CA LYS A 9 -4.896 -3.085 3.384 1.00 1.00 C ATOM 128 C LYS A 9 -4.514 -4.545 3.605 1.00 1.00 C ATOM 129 O LYS A 9 -3.376 -4.921 3.761 1.00 1.00 O ATOM 130 CB LYS A 9 -5.122 -2.438 4.751 1.00 1.00 C ATOM 131 CG LYS A 9 -3.781 -2.340 5.522 1.00 1.00 C ATOM 132 CD LYS A 9 -3.548 -3.476 6.522 1.00 1.00 C ATOM 133 CE LYS A 9 -2.100 -3.307 7.068 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.932 -1.938 7.693 1.00 1.00 N ATOM 0 H LYS A 9 -6.938 -2.586 3.035 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.132 -2.517 2.853 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.552 -1.444 4.625 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -5.839 -3.025 5.326 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -2.961 -2.330 4.803 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -3.750 -1.390 6.055 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.274 -3.431 7.333 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -3.668 -4.446 6.040 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -1.890 -4.080 7.807 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.381 -3.436 6.259 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -1.307 -2.009 8.521 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.513 -1.288 6.998 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.860 -1.576 7.990 1.00 1.00 H new ATOM 148 N SER A 10 -5.550 -5.322 3.628 1.00 1.00 N ATOM 149 CA SER A 10 -5.473 -6.784 3.827 1.00 1.00 C ATOM 150 C SER A 10 -4.374 -7.350 2.915 1.00 1.00 C ATOM 151 O SER A 10 -3.641 -8.263 3.245 1.00 1.00 O ATOM 152 CB SER A 10 -6.864 -7.372 3.478 1.00 1.00 C ATOM 153 OG SER A 10 -7.790 -6.300 3.690 1.00 1.00 O ATOM 0 H SER A 10 -6.503 -4.978 3.509 1.00 1.00 H new ATOM 0 HA SER A 10 -5.221 -7.045 4.855 1.00 1.00 H new ATOM 0 HB2 SER A 10 -6.896 -7.721 2.446 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.100 -8.227 4.111 1.00 1.00 H new ATOM 0 HG SER A 10 -8.698 -6.606 3.484 1.00 1.00 H new ATOM 159 N ARG A 11 -4.300 -6.749 1.758 1.00 1.00 N ATOM 160 CA ARG A 11 -3.311 -7.157 0.753 1.00 1.00 C ATOM 161 C ARG A 11 -2.017 -6.509 1.165 1.00 1.00 C ATOM 162 O ARG A 11 -0.976 -7.119 1.109 1.00 1.00 O ATOM 163 CB ARG A 11 -3.726 -6.626 -0.602 1.00 1.00 C ATOM 164 CG ARG A 11 -3.165 -7.535 -1.674 1.00 1.00 C ATOM 165 CD ARG A 11 -3.991 -8.820 -1.762 1.00 1.00 C ATOM 166 NE ARG A 11 -3.296 -9.731 -2.717 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.407 -11.009 -2.533 1.00 1.00 C ATOM 168 NH1 ARG A 11 -2.614 -11.562 -1.674 1.00 1.00 N ATOM 169 NH2 ARG A 11 -4.313 -11.643 -3.217 1.00 1.00 N ATOM 0 H ARG A 11 -4.902 -5.977 1.473 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.221 -8.241 0.688 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -4.813 -6.583 -0.674 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.357 -5.609 -0.738 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.172 -7.023 -2.636 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.126 -7.776 -1.449 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -4.080 -9.287 -0.781 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -5.003 -8.603 -2.105 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.749 -9.359 -3.493 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -1.933 -10.995 -1.170 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -2.670 -12.566 -1.501 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -4.907 -11.134 -3.872 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.430 -12.649 -3.099 1.00 1.00 H new ATOM 183 N CYS A 12 -2.142 -5.287 1.590 1.00 1.00 N ATOM 184 CA CYS A 12 -0.983 -4.466 2.032 1.00 1.00 C ATOM 185 C CYS A 12 -0.635 -4.793 3.479 1.00 1.00 C ATOM 186 O CYS A 12 -0.425 -3.949 4.330 1.00 1.00 O ATOM 187 CB CYS A 12 -1.422 -3.056 1.847 1.00 1.00 C ATOM 188 SG CYS A 12 -2.264 -2.763 0.279 1.00 1.00 S ATOM 0 H CYS A 12 -3.038 -4.803 1.652 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.073 -4.661 1.464 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.088 -2.781 2.665 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.552 -2.402 1.911 1.00 1.00 H new ATOM 193 N THR A 13 -0.589 -6.074 3.679 1.00 1.00 N ATOM 194 CA THR A 13 -0.263 -6.626 5.012 1.00 1.00 C ATOM 195 C THR A 13 1.259 -6.648 5.062 1.00 1.00 C ATOM 196 O THR A 13 1.908 -6.494 4.053 1.00 1.00 O ATOM 197 CB THR A 13 -0.912 -8.027 5.104 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.360 -8.580 6.295 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.518 -8.933 3.927 1.00 1.00 C ATOM 0 H THR A 13 -0.767 -6.775 2.959 1.00 1.00 H new ATOM 0 HA THR A 13 -0.639 -6.053 5.859 1.00 1.00 H new ATOM 0 HB THR A 13 -1.999 -7.953 5.093 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.199 -9.538 6.167 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.999 -9.905 4.039 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.839 -8.474 2.992 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.564 -9.064 3.915 1.00 1.00 H new ATOM 207 N ALA A 14 1.820 -6.845 6.215 1.00 1.00 N ATOM 208 CA ALA A 14 3.316 -6.867 6.334 1.00 1.00 C ATOM 209 C ALA A 14 3.912 -7.803 5.285 1.00 1.00 C ATOM 210 O ALA A 14 5.014 -7.636 4.802 1.00 1.00 O ATOM 211 CB ALA A 14 3.702 -7.343 7.743 1.00 1.00 C ATOM 0 H ALA A 14 1.315 -6.993 7.088 1.00 1.00 H new ATOM 0 HA ALA A 14 3.708 -5.864 6.167 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.788 -7.361 7.836 1.00 1.00 H new ATOM 0 HB2 ALA A 14 3.286 -6.661 8.484 1.00 1.00 H new ATOM 0 HB3 ALA A 14 3.307 -8.345 7.910 1.00 1.00 H new ATOM 217 N PHE A 15 3.093 -8.759 4.974 1.00 1.00 N ATOM 218 CA PHE A 15 3.451 -9.811 3.983 1.00 1.00 C ATOM 219 C PHE A 15 3.572 -9.279 2.548 1.00 1.00 C ATOM 220 O PHE A 15 4.318 -9.836 1.770 1.00 1.00 O ATOM 221 CB PHE A 15 2.378 -10.951 4.021 1.00 1.00 C ATOM 222 CG PHE A 15 1.581 -11.057 5.354 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.109 -10.722 6.595 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.275 -11.514 5.307 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.353 -10.842 7.740 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.481 -11.635 6.453 1.00 1.00 C ATOM 227 CZ PHE A 15 0.058 -11.298 7.671 1.00 1.00 C ATOM 0 H PHE A 15 2.161 -8.861 5.376 1.00 1.00 H new ATOM 0 HA PHE A 15 4.433 -10.188 4.267 1.00 1.00 H new ATOM 0 HB2 PHE A 15 1.673 -10.794 3.205 1.00 1.00 H new ATOM 0 HB3 PHE A 15 2.874 -11.903 3.835 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.125 -10.363 6.663 1.00 1.00 H new ATOM 0 HD2 PHE A 15 -0.159 -11.781 4.355 1.00 1.00 H new ATOM 0 HE1 PHE A 15 1.779 -10.577 8.696 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.498 -11.995 6.394 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.533 -11.391 8.570 1.00 1.00 H new ATOM 237 N GLN A 16 2.828 -8.243 2.225 1.00 1.00 N ATOM 238 CA GLN A 16 2.881 -7.649 0.818 1.00 1.00 C ATOM 239 C GLN A 16 3.015 -6.133 0.820 1.00 1.00 C ATOM 240 O GLN A 16 3.052 -5.453 -0.187 1.00 1.00 O ATOM 241 CB GLN A 16 1.631 -7.949 0.034 1.00 1.00 C ATOM 242 CG GLN A 16 1.105 -9.295 0.481 1.00 1.00 C ATOM 243 CD GLN A 16 0.563 -10.100 -0.672 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.358 -10.873 -0.528 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.081 -9.980 -1.847 1.00 1.00 N ATOM 0 H GLN A 16 2.184 -7.775 2.863 1.00 1.00 H new ATOM 0 HA GLN A 16 3.758 -8.110 0.365 1.00 1.00 H new ATOM 0 HB2 GLN A 16 0.883 -7.174 0.200 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.846 -7.961 -1.035 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.904 -9.853 0.969 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.320 -9.149 1.223 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.858 -9.337 -1.999 1.00 1.00 H new ATOM 0 HE22 GLN A 16 0.714 -10.528 -2.625 1.00 1.00 H new ATOM 254 N CYS A 17 3.083 -5.638 1.992 1.00 1.00 N ATOM 255 CA CYS A 17 3.221 -4.161 2.161 1.00 1.00 C ATOM 256 C CYS A 17 4.686 -3.857 1.867 1.00 1.00 C ATOM 257 O CYS A 17 5.043 -2.935 1.166 1.00 1.00 O ATOM 258 CB CYS A 17 2.862 -3.776 3.602 1.00 1.00 C ATOM 259 SG CYS A 17 2.949 -2.040 4.111 1.00 1.00 S ATOM 0 H CYS A 17 3.051 -6.176 2.858 1.00 1.00 H new ATOM 0 HA CYS A 17 2.560 -3.599 1.501 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.845 -4.120 3.788 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.516 -4.343 4.264 1.00 1.00 H new ATOM 264 N LYS A 18 5.537 -4.676 2.396 1.00 1.00 N ATOM 265 CA LYS A 18 6.993 -4.450 2.172 1.00 1.00 C ATOM 266 C LYS A 18 7.514 -5.582 1.266 1.00 1.00 C ATOM 267 O LYS A 18 8.679 -5.924 1.276 1.00 1.00 O ATOM 268 CB LYS A 18 7.611 -4.437 3.568 1.00 1.00 C ATOM 269 CG LYS A 18 8.961 -3.709 3.584 1.00 1.00 C ATOM 270 CD LYS A 18 9.313 -3.505 5.071 1.00 1.00 C ATOM 271 CE LYS A 18 10.568 -2.645 5.217 1.00 1.00 C ATOM 272 NZ LYS A 18 10.686 -2.222 6.645 1.00 1.00 N ATOM 0 H LYS A 18 5.298 -5.486 2.969 1.00 1.00 H new ATOM 0 HA LYS A 18 7.242 -3.517 1.666 1.00 1.00 H new ATOM 0 HB2 LYS A 18 6.927 -3.951 4.264 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.746 -5.461 3.916 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.727 -4.296 3.078 1.00 1.00 H new ATOM 0 HG3 LYS A 18 8.896 -2.754 3.063 1.00 1.00 H new ATOM 0 HD2 LYS A 18 8.478 -3.029 5.585 1.00 1.00 H new ATOM 0 HD3 LYS A 18 9.472 -4.472 5.548 1.00 1.00 H new ATOM 0 HE2 LYS A 18 11.451 -3.208 4.914 1.00 1.00 H new ATOM 0 HE3 LYS A 18 10.508 -1.772 4.567 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 11.536 -1.635 6.764 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 9.845 -1.673 6.915 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 10.759 -3.064 7.251 1.00 1.00 H new ATOM 286 N HIS A 19 6.586 -6.114 0.514 1.00 1.00 N ATOM 287 CA HIS A 19 6.855 -7.229 -0.451 1.00 1.00 C ATOM 288 C HIS A 19 6.073 -7.031 -1.753 1.00 1.00 C ATOM 289 O HIS A 19 6.469 -7.510 -2.789 1.00 1.00 O ATOM 290 CB HIS A 19 6.470 -8.566 0.207 1.00 1.00 C ATOM 291 CG HIS A 19 7.712 -9.246 0.753 1.00 1.00 C ATOM 292 ND1 HIS A 19 8.544 -9.845 -0.042 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.129 -9.338 2.055 1.00 1.00 C ATOM 294 CE1 HIS A 19 9.432 -10.277 0.808 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.249 -10.011 2.077 1.00 1.00 N ATOM 0 H HIS A 19 5.613 -5.810 0.529 1.00 1.00 H new ATOM 0 HA HIS A 19 7.916 -7.234 -0.701 1.00 1.00 H new ATOM 0 HB2 HIS A 19 5.755 -8.393 1.012 1.00 1.00 H new ATOM 0 HB3 HIS A 19 5.980 -9.213 -0.521 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.620 -8.926 2.914 1.00 1.00 H new ATOM 0 HE1 HIS A 19 10.293 -10.838 0.476 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.830 -10.264 2.876 1.00 1.00 H new ATOM 303 N SER A 20 4.962 -6.348 -1.706 1.00 1.00 N ATOM 304 CA SER A 20 4.167 -6.126 -2.958 1.00 1.00 C ATOM 305 C SER A 20 3.908 -4.631 -3.120 1.00 1.00 C ATOM 306 O SER A 20 2.824 -4.122 -2.892 1.00 1.00 O ATOM 307 CB SER A 20 2.838 -6.868 -2.887 1.00 1.00 C ATOM 308 OG SER A 20 3.192 -8.234 -2.659 1.00 1.00 O ATOM 0 H SER A 20 4.568 -5.934 -0.861 1.00 1.00 H new ATOM 0 HA SER A 20 4.730 -6.505 -3.811 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.212 -6.482 -2.082 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.273 -6.755 -3.812 1.00 1.00 H new ATOM 0 HG SER A 20 2.937 -8.772 -3.437 1.00 1.00 H new ATOM 314 N MET A 21 4.943 -3.946 -3.528 1.00 1.00 N ATOM 315 CA MET A 21 4.853 -2.470 -3.743 1.00 1.00 C ATOM 316 C MET A 21 3.784 -2.217 -4.781 1.00 1.00 C ATOM 317 O MET A 21 3.294 -1.116 -4.866 1.00 1.00 O ATOM 318 CB MET A 21 6.205 -1.924 -4.246 1.00 1.00 C ATOM 319 CG MET A 21 7.168 -1.782 -3.059 1.00 1.00 C ATOM 320 SD MET A 21 6.584 -0.793 -1.659 1.00 1.00 S ATOM 321 CE MET A 21 6.424 0.813 -2.481 1.00 1.00 C ATOM 0 H MET A 21 5.859 -4.351 -3.724 1.00 1.00 H new ATOM 0 HA MET A 21 4.606 -1.968 -2.808 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.627 -2.597 -4.993 1.00 1.00 H new ATOM 0 HB3 MET A 21 6.063 -0.958 -4.731 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.410 -2.780 -2.694 1.00 1.00 H new ATOM 0 HG3 MET A 21 8.096 -1.342 -3.424 1.00 1.00 H new ATOM 0 HE1 MET A 21 5.939 1.520 -1.808 1.00 1.00 H new ATOM 0 HE2 MET A 21 7.413 1.186 -2.747 1.00 1.00 H new ATOM 0 HE3 MET A 21 5.824 0.701 -3.384 1.00 1.00 H new ATOM 344 N TYR A 23 0.990 -2.886 -4.504 1.00 1.00 N ATOM 345 CA TYR A 23 -0.157 -2.321 -3.741 1.00 1.00 C ATOM 346 C TYR A 23 0.461 -1.134 -2.970 1.00 1.00 C ATOM 347 O TYR A 23 0.130 0.011 -3.184 1.00 1.00 O ATOM 348 CB TYR A 23 -0.760 -3.353 -2.692 1.00 1.00 C ATOM 349 CG TYR A 23 -0.958 -4.765 -3.256 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.800 -5.015 -4.317 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.294 -5.823 -2.669 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.980 -6.304 -4.781 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.472 -7.112 -3.131 1.00 1.00 C ATOM 354 CZ TYR A 23 -1.320 -7.361 -4.189 1.00 1.00 C ATOM 355 OH TYR A 23 -1.531 -8.653 -4.632 1.00 1.00 O ATOM 0 HA TYR A 23 -0.975 -2.052 -4.409 1.00 1.00 H new ATOM 0 HB2 TYR A 23 -0.098 -3.407 -1.828 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.719 -2.976 -2.336 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -2.324 -4.197 -4.790 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.372 -5.641 -1.839 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.643 -6.486 -5.614 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.056 -7.929 -2.661 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.985 -9.273 -4.104 1.00 1.00 H new ATOM 365 N ARG A 24 1.384 -1.455 -2.109 1.00 1.00 N ATOM 366 CA ARG A 24 2.122 -0.490 -1.228 1.00 1.00 C ATOM 367 C ARG A 24 2.810 0.696 -1.909 1.00 1.00 C ATOM 368 O ARG A 24 3.428 1.519 -1.263 1.00 1.00 O ATOM 369 CB ARG A 24 3.128 -1.351 -0.434 1.00 1.00 C ATOM 370 CG ARG A 24 3.343 -0.706 0.922 1.00 1.00 C ATOM 371 CD ARG A 24 4.590 0.171 0.980 1.00 1.00 C ATOM 372 NE ARG A 24 5.623 -0.539 1.767 1.00 1.00 N ATOM 373 CZ ARG A 24 6.012 -0.049 2.897 1.00 1.00 C ATOM 374 NH1 ARG A 24 5.198 -0.153 3.899 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.178 0.511 2.946 1.00 1.00 N ATOM 0 H ARG A 24 1.680 -2.421 -1.968 1.00 1.00 H new ATOM 0 HA ARG A 24 1.389 0.023 -0.605 1.00 1.00 H new ATOM 0 HB2 ARG A 24 2.748 -2.366 -0.316 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.072 -1.425 -0.973 1.00 1.00 H new ATOM 0 HG2 ARG A 24 2.470 -0.103 1.172 1.00 1.00 H new ATOM 0 HG3 ARG A 24 3.420 -1.486 1.680 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.955 0.378 -0.026 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.357 1.132 1.439 1.00 1.00 H new ATOM 0 HE ARG A 24 6.025 -1.410 1.419 1.00 1.00 H new ATOM 0 HH11 ARG A 24 4.293 -0.607 3.776 1.00 1.00 H new ATOM 0 HH12 ARG A 24 5.462 0.219 4.811 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.758 0.555 2.108 1.00 1.00 H new ATOM 0 HH22 ARG A 24 7.517 0.908 3.822 1.00 1.00 H new ATOM 389 N LEU A 25 2.707 0.764 -3.197 1.00 1.00 N ATOM 390 CA LEU A 25 3.349 1.905 -3.925 1.00 1.00 C ATOM 391 C LEU A 25 2.294 2.962 -4.109 1.00 1.00 C ATOM 392 O LEU A 25 2.289 3.949 -3.404 1.00 1.00 O ATOM 393 CB LEU A 25 3.831 1.439 -5.278 1.00 1.00 C ATOM 394 CG LEU A 25 4.542 2.550 -6.101 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.844 2.999 -5.397 1.00 1.00 C ATOM 396 CD2 LEU A 25 4.899 1.971 -7.479 1.00 1.00 C ATOM 0 H LEU A 25 2.213 0.091 -3.783 1.00 1.00 H new ATOM 0 HA LEU A 25 4.201 2.292 -3.366 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.518 0.603 -5.142 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.981 1.064 -5.848 1.00 1.00 H new ATOM 0 HG LEU A 25 3.880 3.410 -6.195 1.00 1.00 H new ATOM 0 HD11 LEU A 25 6.327 3.777 -5.988 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.606 3.390 -4.408 1.00 1.00 H new ATOM 0 HD13 LEU A 25 6.517 2.147 -5.299 1.00 1.00 H new ATOM 0 HD21 LEU A 25 5.400 2.734 -8.075 1.00 1.00 H new ATOM 0 HD22 LEU A 25 5.562 1.115 -7.353 1.00 1.00 H new ATOM 0 HD23 LEU A 25 3.989 1.653 -7.987 1.00 1.00 H new ATOM 408 N SER A 26 1.415 2.736 -5.038 1.00 1.00 N ATOM 409 CA SER A 26 0.349 3.732 -5.273 1.00 1.00 C ATOM 410 C SER A 26 -1.003 3.198 -4.897 1.00 1.00 C ATOM 411 O SER A 26 -1.989 3.884 -5.099 1.00 1.00 O ATOM 412 CB SER A 26 0.385 4.123 -6.742 1.00 1.00 C ATOM 413 OG SER A 26 0.425 2.858 -7.393 1.00 1.00 O ATOM 0 H SER A 26 1.390 1.912 -5.638 1.00 1.00 H new ATOM 0 HA SER A 26 0.525 4.605 -4.644 1.00 1.00 H new ATOM 0 HB2 SER A 26 -0.493 4.701 -7.030 1.00 1.00 H new ATOM 0 HB3 SER A 26 1.258 4.730 -6.980 1.00 1.00 H new ATOM 0 HG SER A 26 0.449 2.990 -8.364 1.00 1.00 H new ATOM 419 N PHE A 27 -1.040 2.002 -4.374 1.00 1.00 N ATOM 420 CA PHE A 27 -2.399 1.503 -3.996 1.00 1.00 C ATOM 421 C PHE A 27 -2.613 1.579 -2.483 1.00 1.00 C ATOM 422 O PHE A 27 -3.716 1.901 -2.091 1.00 1.00 O ATOM 423 CB PHE A 27 -2.645 0.038 -4.378 1.00 1.00 C ATOM 424 CG PHE A 27 -2.380 -0.351 -5.854 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.770 0.470 -6.795 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.769 -1.619 -6.254 1.00 1.00 C ATOM 427 CE1 PHE A 27 -1.560 0.029 -8.083 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.559 -2.061 -7.541 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.954 -1.238 -8.458 1.00 1.00 C ATOM 0 H PHE A 27 -0.249 1.382 -4.199 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.085 2.148 -4.545 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.018 -0.589 -3.743 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.681 -0.205 -4.143 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -1.457 1.465 -6.513 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.247 -2.275 -5.541 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -1.084 0.679 -8.803 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.870 -3.054 -7.829 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.787 -1.581 -9.468 1.00 1.00 H new ATOM 439 N CYS A 28 -1.614 1.321 -1.675 1.00 1.00 N ATOM 440 CA CYS A 28 -1.829 1.383 -0.176 1.00 1.00 C ATOM 441 C CYS A 28 -1.101 2.612 0.428 1.00 1.00 C ATOM 442 O CYS A 28 -0.470 2.568 1.474 1.00 1.00 O ATOM 443 CB CYS A 28 -1.264 0.114 0.509 1.00 1.00 C ATOM 444 SG CYS A 28 -0.983 -1.388 -0.466 1.00 1.00 S ATOM 0 H CYS A 28 -0.670 1.073 -1.972 1.00 1.00 H new ATOM 0 HA CYS A 28 -2.903 1.458 -0.003 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.313 0.387 0.966 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.944 -0.147 1.320 1.00 1.00 H new ATOM 449 N ARG A 29 -1.228 3.687 -0.289 1.00 1.00 N ATOM 450 CA ARG A 29 -0.632 5.001 0.073 1.00 1.00 C ATOM 451 C ARG A 29 -0.444 5.349 1.552 1.00 1.00 C ATOM 452 O ARG A 29 0.650 5.601 2.024 1.00 1.00 O ATOM 453 CB ARG A 29 -1.497 6.078 -0.568 1.00 1.00 C ATOM 454 CG ARG A 29 -0.916 6.429 -1.971 1.00 1.00 C ATOM 455 CD ARG A 29 -1.724 5.806 -3.066 1.00 1.00 C ATOM 456 NE ARG A 29 -2.805 6.741 -3.465 1.00 1.00 N ATOM 457 CZ ARG A 29 -2.875 7.051 -4.714 1.00 1.00 C ATOM 458 NH1 ARG A 29 -2.120 8.007 -5.170 1.00 1.00 N ATOM 459 NH2 ARG A 29 -3.710 6.360 -5.415 1.00 1.00 N ATOM 0 H ARG A 29 -1.752 3.709 -1.164 1.00 1.00 H new ATOM 0 HA ARG A 29 0.393 4.939 -0.293 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.525 5.728 -0.663 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.520 6.967 0.063 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.899 7.511 -2.099 1.00 1.00 H new ATOM 0 HG3 ARG A 29 0.116 6.084 -2.036 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -1.087 5.581 -3.921 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.150 4.861 -2.728 1.00 1.00 H new ATOM 0 HE ARG A 29 -3.462 7.120 -2.783 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -1.485 8.499 -4.542 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -2.163 8.265 -6.156 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -4.261 5.624 -4.973 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -3.819 6.550 -6.411 1.00 1.00 H new ATOM 473 N LYS A 30 -1.558 5.349 2.222 1.00 1.00 N ATOM 474 CA LYS A 30 -1.608 5.676 3.685 1.00 1.00 C ATOM 475 C LYS A 30 -1.680 4.362 4.434 1.00 1.00 C ATOM 476 O LYS A 30 -1.043 4.174 5.454 1.00 1.00 O ATOM 477 CB LYS A 30 -2.855 6.560 3.907 1.00 1.00 C ATOM 478 CG LYS A 30 -2.651 7.871 3.096 1.00 1.00 C ATOM 479 CD LYS A 30 -1.804 8.861 3.958 1.00 1.00 C ATOM 480 CE LYS A 30 -1.073 9.906 3.087 1.00 1.00 C ATOM 481 NZ LYS A 30 -1.983 10.510 2.068 1.00 1.00 N ATOM 0 H LYS A 30 -2.466 5.131 1.811 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.735 6.222 4.043 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.756 6.042 3.577 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.984 6.781 4.966 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.144 7.659 2.155 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.614 8.315 2.846 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -2.455 9.372 4.668 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.074 8.300 4.541 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -0.668 10.692 3.725 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -0.227 9.435 2.586 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -1.570 10.393 1.121 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -2.908 10.035 2.103 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.106 11.523 2.269 1.00 1.00 H new ATOM 495 N THR A 31 -2.493 3.508 3.872 1.00 1.00 N ATOM 496 CA THR A 31 -2.732 2.135 4.394 1.00 1.00 C ATOM 497 C THR A 31 -1.416 1.565 4.925 1.00 1.00 C ATOM 498 O THR A 31 -1.397 0.909 5.953 1.00 1.00 O ATOM 499 CB THR A 31 -3.309 1.311 3.230 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.708 1.561 3.272 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.280 -0.147 3.451 1.00 1.00 C ATOM 0 H THR A 31 -3.026 3.721 3.029 1.00 1.00 H new ATOM 0 HA THR A 31 -3.438 2.119 5.224 1.00 1.00 H new ATOM 0 HB THR A 31 -2.746 1.576 2.335 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.151 1.066 2.551 1.00 1.00 H new ATOM 0 HG21 THR A 31 -3.704 -0.655 2.585 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.250 -0.473 3.594 1.00 1.00 H new ATOM 0 HG23 THR A 31 -3.865 -0.392 4.338 1.00 1.00 H new ATOM 509 N CYS A 32 -0.352 1.821 4.204 1.00 1.00 N ATOM 510 CA CYS A 32 0.986 1.317 4.648 1.00 1.00 C ATOM 511 C CYS A 32 1.676 2.578 5.142 1.00 1.00 C ATOM 512 O CYS A 32 2.168 2.648 6.257 1.00 1.00 O ATOM 513 CB CYS A 32 1.726 0.688 3.452 1.00 1.00 C ATOM 514 SG CYS A 32 1.403 -1.082 3.221 1.00 1.00 S ATOM 0 H CYS A 32 -0.351 2.353 3.334 1.00 1.00 H new ATOM 0 HA CYS A 32 0.945 0.542 5.413 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.441 1.219 2.544 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.798 0.835 3.585 1.00 1.00 H new ATOM 519 N GLY A 33 1.680 3.521 4.247 1.00 1.00 N ATOM 520 CA GLY A 33 2.298 4.838 4.559 1.00 1.00 C ATOM 521 C GLY A 33 3.453 5.115 3.645 1.00 1.00 C ATOM 522 O GLY A 33 4.543 5.417 4.090 1.00 1.00 O ATOM 0 H GLY A 33 1.282 3.438 3.312 1.00 1.00 H new ATOM 0 HA2 GLY A 33 1.553 5.627 4.459 1.00 1.00 H new ATOM 0 HA3 GLY A 33 2.638 4.849 5.595 1.00 1.00 H new ATOM 526 N THR A 34 3.186 4.993 2.382 1.00 1.00 N ATOM 527 CA THR A 34 4.238 5.245 1.372 1.00 1.00 C ATOM 528 C THR A 34 3.920 6.437 0.476 1.00 1.00 C ATOM 529 O THR A 34 4.644 6.665 -0.473 1.00 1.00 O ATOM 530 CB THR A 34 4.430 3.952 0.534 1.00 1.00 C ATOM 531 OG1 THR A 34 3.359 3.059 0.849 1.00 1.00 O ATOM 532 CG2 THR A 34 5.672 3.206 1.035 1.00 1.00 C ATOM 0 H THR A 34 2.277 4.727 2.003 1.00 1.00 H new ATOM 0 HA THR A 34 5.163 5.502 1.889 1.00 1.00 H new ATOM 0 HB THR A 34 4.491 4.222 -0.520 1.00 1.00 H new ATOM 0 HG1 THR A 34 3.205 2.454 0.094 1.00 1.00 H new ATOM 0 HG21 THR A 34 5.811 2.297 0.450 1.00 1.00 H new ATOM 0 HG22 THR A 34 6.548 3.845 0.927 1.00 1.00 H new ATOM 0 HG23 THR A 34 5.541 2.945 2.085 1.00 1.00 H new ATOM 540 N CYS A 35 2.871 7.161 0.778 1.00 1.00 N ATOM 541 CA CYS A 35 2.477 8.345 -0.008 1.00 1.00 C ATOM 542 C CYS A 35 2.505 9.547 0.938 1.00 1.00 C ATOM 543 O CYS A 35 2.948 10.594 0.506 1.00 1.00 O ATOM 544 CB CYS A 35 1.106 8.107 -0.518 1.00 1.00 C ATOM 545 SG CYS A 35 -0.332 8.845 0.308 1.00 1.00 S ATOM 546 OXT CYS A 35 2.074 9.372 2.071 1.00 1.00 O ATOM 0 H CYS A 35 2.257 6.963 1.568 1.00 1.00 H new ATOM 0 HA CYS A 35 3.144 8.530 -0.850 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.087 8.442 -1.555 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.951 7.028 -0.529 1.00 1.00 H new