USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 235 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 30 LYS NZ :NH3+ -134:sc= -1.33 (180deg=-3.9!) USER MOD Set 1.2: A 31 THR OG1 : rot 4:sc= 1.25 USER MOD Set 2.1: A 13 THR OG1 : rot -134:sc= 0.9 USER MOD Set 2.2: A 16 GLN : amide:sc= -0.373 K(o=0.53,f=-2.5) USER MOD Single : A 6 THR OG1 : rot 170:sc= 0.0147 USER MOD Single : A 9 LYS NZ :NH3+ 159:sc= -0.0788 (180deg=-0.496) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.147) USER MOD Single : A 19 HIS : no HD1:sc= -3.15! C(o=-3.1!,f=-4.6!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 173:sc= 0 (180deg=-0.0702) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0732) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N ASP A 5 12.136 -3.692 -0.281 1.00 0.00 N ATOM 68 CA ASP A 5 13.038 -3.158 0.767 1.00 0.00 C ATOM 69 C ASP A 5 14.327 -2.582 0.203 1.00 0.00 C ATOM 70 O ASP A 5 14.719 -2.876 -0.908 1.00 0.00 O ATOM 71 CB ASP A 5 13.415 -4.255 1.684 1.00 0.00 C ATOM 72 CG ASP A 5 14.211 -5.337 0.915 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.566 -6.065 0.177 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.415 -5.372 1.106 1.00 0.00 O ATOM 0 HA ASP A 5 12.493 -2.360 1.272 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.016 -3.864 2.505 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.521 -4.695 2.126 1.00 0.00 H new ATOM 79 N THR A 6 14.931 -1.784 1.027 1.00 0.00 N ATOM 80 CA THR A 6 16.230 -1.127 0.676 1.00 0.00 C ATOM 81 C THR A 6 17.277 -2.160 1.154 1.00 0.00 C ATOM 82 O THR A 6 18.319 -2.388 0.570 1.00 0.00 O ATOM 83 CB THR A 6 16.298 0.183 1.457 1.00 0.00 C ATOM 84 OG1 THR A 6 15.753 -0.151 2.733 1.00 0.00 O ATOM 85 CG2 THR A 6 15.311 1.209 0.869 1.00 0.00 C ATOM 0 H THR A 6 14.577 -1.548 1.954 1.00 0.00 H new ATOM 0 HA THR A 6 16.375 -0.879 -0.375 1.00 0.00 H new ATOM 0 HB THR A 6 17.310 0.587 1.456 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.903 0.590 3.357 1.00 0.00 H new ATOM 0 HG21 THR A 6 15.371 2.138 1.436 1.00 0.00 H new ATOM 0 HG22 THR A 6 15.566 1.403 -0.173 1.00 0.00 H new ATOM 0 HG23 THR A 6 14.297 0.813 0.927 1.00 0.00 H new ATOM 93 N ILE A 7 16.904 -2.739 2.259 1.00 0.00 N ATOM 94 CA ILE A 7 17.659 -3.797 2.991 1.00 0.00 C ATOM 95 C ILE A 7 16.498 -4.552 3.651 1.00 0.00 C ATOM 96 O ILE A 7 15.528 -3.884 3.971 1.00 0.00 O ATOM 97 CB ILE A 7 18.617 -3.169 4.040 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.877 -2.270 5.021 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.694 -2.335 3.317 1.00 0.00 C ATOM 100 CD1 ILE A 7 17.318 -3.081 6.211 1.00 0.00 C ATOM 0 H ILE A 7 16.028 -2.497 2.722 1.00 0.00 H new ATOM 0 HA ILE A 7 18.307 -4.420 2.374 1.00 0.00 H new ATOM 0 HB ILE A 7 19.071 -3.985 4.601 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.551 -1.497 5.389 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.060 -1.762 4.508 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.367 -1.894 4.052 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.262 -2.978 2.645 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.215 -1.543 2.742 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.795 -2.411 6.894 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.625 -3.837 5.842 1.00 0.00 H new ATOM 0 HD13 ILE A 7 18.139 -3.567 6.738 1.00 0.00 H new ATOM 112 N PRO A 8 16.522 -5.849 3.856 1.00 0.00 N ATOM 113 CA PRO A 8 15.413 -6.529 4.540 1.00 0.00 C ATOM 114 C PRO A 8 15.974 -6.847 5.915 1.00 0.00 C ATOM 115 O PRO A 8 16.644 -6.091 6.590 1.00 0.00 O ATOM 116 CB PRO A 8 15.206 -7.696 3.618 1.00 0.00 C ATOM 117 CG PRO A 8 16.666 -8.193 3.372 1.00 0.00 C ATOM 118 CD PRO A 8 17.535 -6.887 3.487 1.00 0.00 C ATOM 0 HA PRO A 8 14.462 -6.024 4.708 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.585 -8.468 4.073 1.00 0.00 H new ATOM 0 HB3 PRO A 8 14.716 -7.399 2.691 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.964 -8.938 4.110 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.770 -8.657 2.391 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.311 -6.983 4.246 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.035 -6.649 2.548 1.00 0.00 H new ATOM 126 N LYS A 9 15.646 -8.051 6.221 1.00 0.00 N ATOM 127 CA LYS A 9 16.002 -8.765 7.458 1.00 0.00 C ATOM 128 C LYS A 9 17.415 -8.397 7.914 1.00 0.00 C ATOM 129 O LYS A 9 17.708 -8.333 9.090 1.00 0.00 O ATOM 130 CB LYS A 9 15.910 -10.205 7.104 1.00 0.00 C ATOM 131 CG LYS A 9 15.922 -11.064 8.386 1.00 0.00 C ATOM 132 CD LYS A 9 15.680 -12.548 8.015 1.00 0.00 C ATOM 133 CE LYS A 9 15.533 -13.394 9.296 1.00 0.00 C ATOM 134 NZ LYS A 9 14.324 -12.965 10.062 1.00 0.00 N ATOM 0 H LYS A 9 15.085 -8.627 5.593 1.00 0.00 H new ATOM 0 HA LYS A 9 15.343 -8.506 8.287 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.996 -10.392 6.539 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.745 -10.484 6.461 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.878 -10.957 8.899 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.150 -10.720 9.075 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.781 -12.637 7.405 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.510 -12.922 7.416 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.452 -14.449 9.036 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.423 -13.286 9.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.028 -13.730 10.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.549 -12.116 10.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.552 -12.749 9.400 1.00 0.00 H new ATOM 148 N SER A 10 18.244 -8.146 6.938 1.00 0.00 N ATOM 149 CA SER A 10 19.661 -7.794 7.267 1.00 0.00 C ATOM 150 C SER A 10 19.814 -6.790 8.391 1.00 0.00 C ATOM 151 O SER A 10 20.763 -6.902 9.143 1.00 0.00 O ATOM 152 CB SER A 10 20.374 -7.231 6.022 1.00 0.00 C ATOM 153 OG SER A 10 21.714 -6.982 6.444 1.00 0.00 O ATOM 0 H SER A 10 18.012 -8.167 5.945 1.00 0.00 H new ATOM 0 HA SER A 10 20.112 -8.728 7.603 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.346 -7.942 5.196 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.894 -6.317 5.672 1.00 0.00 H new ATOM 0 HG SER A 10 22.231 -6.620 5.694 1.00 0.00 H new ATOM 159 N ARG A 11 18.923 -5.851 8.463 1.00 0.00 N ATOM 160 CA ARG A 11 19.017 -4.844 9.547 1.00 0.00 C ATOM 161 C ARG A 11 17.603 -4.737 10.102 1.00 0.00 C ATOM 162 O ARG A 11 17.225 -3.718 10.642 1.00 0.00 O ATOM 163 CB ARG A 11 19.501 -3.520 8.938 1.00 0.00 C ATOM 164 CG ARG A 11 20.756 -3.758 8.051 1.00 0.00 C ATOM 165 CD ARG A 11 21.107 -2.477 7.278 1.00 0.00 C ATOM 166 NE ARG A 11 21.430 -1.384 8.247 1.00 0.00 N ATOM 167 CZ ARG A 11 21.854 -0.246 7.787 1.00 0.00 C ATOM 168 NH1 ARG A 11 20.984 0.637 7.410 1.00 0.00 N ATOM 169 NH2 ARG A 11 23.135 -0.070 7.733 1.00 0.00 N ATOM 0 H ARG A 11 18.137 -5.736 7.823 1.00 0.00 H new ATOM 0 HA ARG A 11 19.719 -5.107 10.339 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.705 -3.074 8.341 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.738 -2.812 9.732 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.599 -4.059 8.673 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.568 -4.573 7.353 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.957 -2.658 6.620 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.271 -2.181 6.644 1.00 0.00 H new ATOM 0 HE ARG A 11 21.319 -1.530 9.250 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.987 0.432 7.478 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.296 1.537 7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.765 -0.809 8.045 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.515 0.808 7.379 1.00 0.00 H new ATOM 183 N CYS A 12 16.886 -5.818 9.941 1.00 0.00 N ATOM 184 CA CYS A 12 15.491 -5.945 10.394 1.00 0.00 C ATOM 185 C CYS A 12 15.282 -7.270 11.110 1.00 0.00 C ATOM 186 O CYS A 12 15.430 -8.345 10.565 1.00 0.00 O ATOM 187 CB CYS A 12 14.569 -5.918 9.255 1.00 0.00 C ATOM 188 SG CYS A 12 13.802 -4.311 8.910 1.00 0.00 S ATOM 0 H CYS A 12 17.244 -6.658 9.486 1.00 0.00 H new ATOM 0 HA CYS A 12 15.293 -5.108 11.064 1.00 0.00 H new ATOM 0 HB2 CYS A 12 15.109 -6.242 8.365 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.779 -6.648 9.432 1.00 0.00 H new ATOM 193 N THR A 13 14.923 -7.111 12.330 1.00 0.00 N ATOM 194 CA THR A 13 14.657 -8.226 13.248 1.00 0.00 C ATOM 195 C THR A 13 13.437 -7.685 13.955 1.00 0.00 C ATOM 196 O THR A 13 13.324 -6.481 14.033 1.00 0.00 O ATOM 197 CB THR A 13 15.968 -8.352 14.061 1.00 0.00 C ATOM 198 OG1 THR A 13 16.176 -7.076 14.670 1.00 0.00 O ATOM 199 CG2 THR A 13 17.115 -8.427 13.013 1.00 0.00 C ATOM 0 H THR A 13 14.795 -6.193 12.756 1.00 0.00 H new ATOM 0 HA THR A 13 14.443 -9.233 12.890 1.00 0.00 H new ATOM 0 HB THR A 13 15.936 -9.188 14.759 1.00 0.00 H new ATOM 0 HG1 THR A 13 17.110 -6.804 14.549 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.072 -8.517 13.527 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.965 -9.295 12.371 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.113 -7.522 12.406 1.00 0.00 H new ATOM 207 N ALA A 14 12.557 -8.517 14.444 1.00 0.00 N ATOM 208 CA ALA A 14 11.325 -8.017 15.145 1.00 0.00 C ATOM 209 C ALA A 14 11.601 -6.766 15.967 1.00 0.00 C ATOM 210 O ALA A 14 10.765 -5.901 16.114 1.00 0.00 O ATOM 211 CB ALA A 14 10.781 -9.127 16.063 1.00 0.00 C ATOM 0 H ALA A 14 12.635 -9.533 14.390 1.00 0.00 H new ATOM 0 HA ALA A 14 10.590 -7.754 14.385 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.887 -8.770 16.575 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.532 -10.004 15.465 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.539 -9.394 16.800 1.00 0.00 H new ATOM 217 N PHE A 15 12.797 -6.714 16.472 1.00 0.00 N ATOM 218 CA PHE A 15 13.206 -5.550 17.298 1.00 0.00 C ATOM 219 C PHE A 15 13.339 -4.354 16.331 1.00 0.00 C ATOM 220 O PHE A 15 12.668 -3.348 16.441 1.00 0.00 O ATOM 221 CB PHE A 15 14.555 -5.911 17.975 1.00 0.00 C ATOM 222 CG PHE A 15 14.703 -5.179 19.314 1.00 0.00 C ATOM 223 CD1 PHE A 15 13.989 -5.624 20.412 1.00 0.00 C ATOM 224 CD2 PHE A 15 15.539 -4.090 19.455 1.00 0.00 C ATOM 225 CE1 PHE A 15 14.109 -4.993 21.631 1.00 0.00 C ATOM 226 CE2 PHE A 15 15.661 -3.457 20.674 1.00 0.00 C ATOM 227 CZ PHE A 15 14.945 -3.907 21.764 1.00 0.00 C ATOM 0 H PHE A 15 13.512 -7.430 16.348 1.00 0.00 H new ATOM 0 HA PHE A 15 12.492 -5.296 18.082 1.00 0.00 H new ATOM 0 HB2 PHE A 15 14.610 -6.988 18.136 1.00 0.00 H new ATOM 0 HB3 PHE A 15 15.381 -5.644 17.316 1.00 0.00 H new ATOM 0 HD1 PHE A 15 13.331 -6.475 20.313 1.00 0.00 H new ATOM 0 HD2 PHE A 15 16.101 -3.731 18.605 1.00 0.00 H new ATOM 0 HE1 PHE A 15 13.548 -5.350 22.482 1.00 0.00 H new ATOM 0 HE2 PHE A 15 16.319 -2.607 20.776 1.00 0.00 H new ATOM 0 HZ PHE A 15 15.040 -3.409 22.718 1.00 0.00 H new ATOM 237 N GLN A 16 14.191 -4.507 15.360 1.00 0.00 N ATOM 238 CA GLN A 16 14.416 -3.404 14.366 1.00 0.00 C ATOM 239 C GLN A 16 13.197 -3.177 13.470 1.00 0.00 C ATOM 240 O GLN A 16 13.064 -2.165 12.817 1.00 0.00 O ATOM 241 CB GLN A 16 15.651 -3.791 13.549 1.00 0.00 C ATOM 242 CG GLN A 16 16.787 -3.961 14.553 1.00 0.00 C ATOM 243 CD GLN A 16 18.032 -4.561 13.911 1.00 0.00 C ATOM 244 OE1 GLN A 16 18.511 -5.579 14.369 1.00 0.00 O ATOM 245 NE2 GLN A 16 18.592 -4.012 12.877 1.00 0.00 N ATOM 0 H GLN A 16 14.747 -5.348 15.204 1.00 0.00 H new ATOM 0 HA GLN A 16 14.574 -2.457 14.882 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.479 -4.714 12.996 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.891 -3.020 12.816 1.00 0.00 H new ATOM 0 HG2 GLN A 16 17.034 -2.993 14.988 1.00 0.00 H new ATOM 0 HG3 GLN A 16 16.456 -4.602 15.370 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.203 -3.157 12.480 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.422 -4.436 12.461 1.00 0.00 H new ATOM 254 N CYS A 17 12.333 -4.142 13.478 1.00 0.00 N ATOM 255 CA CYS A 17 11.089 -4.065 12.653 1.00 0.00 C ATOM 256 C CYS A 17 9.929 -3.424 13.435 1.00 0.00 C ATOM 257 O CYS A 17 9.235 -2.588 12.899 1.00 0.00 O ATOM 258 CB CYS A 17 10.724 -5.500 12.195 1.00 0.00 C ATOM 259 SG CYS A 17 12.025 -6.364 11.279 1.00 0.00 S ATOM 0 H CYS A 17 12.430 -4.997 14.026 1.00 0.00 H new ATOM 0 HA CYS A 17 11.267 -3.429 11.786 1.00 0.00 H new ATOM 0 HB2 CYS A 17 10.465 -6.091 13.074 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.832 -5.450 11.570 1.00 0.00 H new ATOM 264 N LYS A 18 9.724 -3.793 14.670 1.00 0.00 N ATOM 265 CA LYS A 18 8.603 -3.189 15.449 1.00 0.00 C ATOM 266 C LYS A 18 9.042 -1.941 16.204 1.00 0.00 C ATOM 267 O LYS A 18 8.256 -1.059 16.480 1.00 0.00 O ATOM 268 CB LYS A 18 8.074 -4.246 16.431 1.00 0.00 C ATOM 269 CG LYS A 18 7.044 -5.157 15.721 1.00 0.00 C ATOM 270 CD LYS A 18 6.560 -6.241 16.721 1.00 0.00 C ATOM 271 CE LYS A 18 5.263 -6.903 16.208 1.00 0.00 C ATOM 272 NZ LYS A 18 5.432 -7.419 14.815 1.00 0.00 N ATOM 0 H LYS A 18 10.281 -4.484 15.173 1.00 0.00 H new ATOM 0 HA LYS A 18 7.819 -2.881 14.757 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.900 -4.846 16.813 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.611 -3.758 17.289 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.199 -4.566 15.367 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.495 -5.625 14.846 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.335 -6.997 16.852 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.385 -5.791 17.698 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.984 -7.722 16.870 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.448 -6.180 16.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.654 -8.071 14.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.422 -6.623 14.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.338 -7.923 14.739 1.00 0.00 H new ATOM 286 N HIS A 19 10.298 -1.899 16.553 1.00 0.00 N ATOM 287 CA HIS A 19 10.837 -0.742 17.288 1.00 0.00 C ATOM 288 C HIS A 19 11.417 0.306 16.358 1.00 0.00 C ATOM 289 O HIS A 19 11.081 1.467 16.493 1.00 0.00 O ATOM 290 CB HIS A 19 11.912 -1.242 18.230 1.00 0.00 C ATOM 291 CG HIS A 19 11.414 -2.340 19.081 1.00 0.00 C ATOM 292 ND1 HIS A 19 10.226 -2.778 18.997 1.00 0.00 N ATOM 293 CD2 HIS A 19 12.028 -3.090 20.055 1.00 0.00 C ATOM 294 CE1 HIS A 19 10.094 -3.721 19.842 1.00 0.00 C ATOM 295 NE2 HIS A 19 11.176 -3.968 20.535 1.00 0.00 N ATOM 0 H HIS A 19 10.977 -2.633 16.353 1.00 0.00 H new ATOM 0 HA HIS A 19 10.024 -0.267 17.837 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.771 -1.587 17.654 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.258 -0.421 18.858 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.053 -2.976 20.376 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.172 -4.268 19.975 1.00 0.00 H new ATOM 0 HE2 HIS A 19 11.322 -4.666 21.264 1.00 0.00 H new ATOM 303 N SER A 20 12.253 -0.061 15.424 1.00 0.00 N ATOM 304 CA SER A 20 12.796 1.006 14.555 1.00 0.00 C ATOM 305 C SER A 20 11.754 1.273 13.470 1.00 0.00 C ATOM 306 O SER A 20 11.829 0.803 12.362 1.00 0.00 O ATOM 307 CB SER A 20 14.142 0.472 14.043 1.00 0.00 C ATOM 308 OG SER A 20 14.823 0.099 15.234 1.00 0.00 O ATOM 0 H SER A 20 12.569 -1.012 15.234 1.00 0.00 H new ATOM 0 HA SER A 20 12.981 1.963 15.043 1.00 0.00 H new ATOM 0 HB2 SER A 20 14.009 -0.378 13.373 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.691 1.232 13.488 1.00 0.00 H new ATOM 0 HG SER A 20 15.706 -0.261 15.007 1.00 0.00 H new ATOM 314 N MET A 21 10.761 2.040 13.796 1.00 0.00 N ATOM 315 CA MET A 21 9.684 2.364 12.807 1.00 0.00 C ATOM 316 C MET A 21 10.221 2.627 11.396 1.00 0.00 C ATOM 317 O MET A 21 9.769 2.008 10.462 1.00 0.00 O ATOM 318 CB MET A 21 8.930 3.584 13.359 1.00 0.00 C ATOM 319 CG MET A 21 8.230 3.187 14.676 1.00 0.00 C ATOM 320 SD MET A 21 7.939 4.520 15.862 1.00 0.00 S ATOM 321 CE MET A 21 9.574 4.460 16.639 1.00 0.00 C ATOM 0 H MET A 21 10.640 2.466 14.715 1.00 0.00 H new ATOM 0 HA MET A 21 9.021 1.506 12.694 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.623 4.407 13.534 1.00 0.00 H new ATOM 0 HB3 MET A 21 8.196 3.934 12.633 1.00 0.00 H new ATOM 0 HG2 MET A 21 7.270 2.733 14.430 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.830 2.419 15.165 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.676 5.292 17.336 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.686 3.519 17.178 1.00 0.00 H new ATOM 0 HE3 MET A 21 10.344 4.533 15.871 1.00 0.00 H new ATOM 331 N LYS A 22 11.163 3.516 11.249 1.00 0.00 N ATOM 332 CA LYS A 22 11.689 3.773 9.864 1.00 0.00 C ATOM 333 C LYS A 22 12.316 2.506 9.266 1.00 0.00 C ATOM 334 O LYS A 22 12.367 2.312 8.067 1.00 0.00 O ATOM 335 CB LYS A 22 12.732 4.924 9.924 1.00 0.00 C ATOM 336 CG LYS A 22 11.989 6.273 10.139 1.00 0.00 C ATOM 337 CD LYS A 22 13.017 7.430 10.235 1.00 0.00 C ATOM 338 CE LYS A 22 12.309 8.790 10.038 1.00 0.00 C ATOM 339 NZ LYS A 22 11.231 8.986 11.050 1.00 0.00 N ATOM 0 H LYS A 22 11.586 4.065 11.998 1.00 0.00 H new ATOM 0 HA LYS A 22 10.861 4.063 9.217 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.438 4.750 10.736 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.310 4.956 9.001 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.300 6.454 9.314 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.392 6.229 11.050 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.512 7.407 11.206 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.792 7.302 9.479 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.037 9.597 10.117 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.884 8.841 9.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.911 9.975 11.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.431 8.359 10.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.598 8.761 11.997 1.00 0.00 H new ATOM 353 N TYR A 23 12.776 1.642 10.113 1.00 0.00 N ATOM 354 CA TYR A 23 13.392 0.394 9.605 1.00 0.00 C ATOM 355 C TYR A 23 12.288 -0.433 8.969 1.00 0.00 C ATOM 356 O TYR A 23 12.535 -1.089 7.980 1.00 0.00 O ATOM 357 CB TYR A 23 14.030 -0.342 10.774 1.00 0.00 C ATOM 358 CG TYR A 23 15.469 0.108 11.034 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.831 1.432 11.203 1.00 0.00 C ATOM 360 CD2 TYR A 23 16.433 -0.860 11.114 1.00 0.00 C ATOM 361 CE1 TYR A 23 17.150 1.765 11.448 1.00 0.00 C ATOM 362 CE2 TYR A 23 17.745 -0.537 11.357 1.00 0.00 C ATOM 363 CZ TYR A 23 18.111 0.778 11.526 1.00 0.00 C ATOM 364 OH TYR A 23 19.425 1.104 11.768 1.00 0.00 O ATOM 0 H TYR A 23 12.754 1.742 11.128 1.00 0.00 H new ATOM 0 HA TYR A 23 14.166 0.593 8.864 1.00 0.00 H new ATOM 0 HB2 TYR A 23 13.434 -0.178 11.672 1.00 0.00 H new ATOM 0 HB3 TYR A 23 14.018 -1.414 10.575 1.00 0.00 H new ATOM 0 HD1 TYR A 23 15.082 2.207 11.143 1.00 0.00 H new ATOM 0 HD2 TYR A 23 16.157 -1.896 10.984 1.00 0.00 H new ATOM 0 HE1 TYR A 23 17.429 2.800 11.579 1.00 0.00 H new ATOM 0 HE2 TYR A 23 18.490 -1.316 11.416 1.00 0.00 H new ATOM 0 HH TYR A 23 19.966 0.287 11.792 1.00 0.00 H new ATOM 374 N ARG A 24 11.094 -0.405 9.500 1.00 0.00 N ATOM 375 CA ARG A 24 10.021 -1.224 8.864 1.00 0.00 C ATOM 376 C ARG A 24 9.176 -0.355 7.883 1.00 0.00 C ATOM 377 O ARG A 24 8.888 -0.735 6.770 1.00 0.00 O ATOM 378 CB ARG A 24 9.224 -1.799 10.068 1.00 0.00 C ATOM 379 CG ARG A 24 7.979 -1.050 10.507 1.00 0.00 C ATOM 380 CD ARG A 24 6.780 -1.444 9.649 1.00 0.00 C ATOM 381 NE ARG A 24 5.642 -1.351 10.582 1.00 0.00 N ATOM 382 CZ ARG A 24 4.509 -0.806 10.251 1.00 0.00 C ATOM 383 NH1 ARG A 24 4.125 -0.890 9.021 1.00 0.00 N ATOM 384 NH2 ARG A 24 3.830 -0.210 11.187 1.00 0.00 N ATOM 0 H ARG A 24 10.820 0.133 10.322 1.00 0.00 H new ATOM 0 HA ARG A 24 10.390 -2.034 8.235 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.933 -2.820 9.822 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.900 -1.857 10.921 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.769 -1.266 11.555 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.149 0.024 10.431 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.657 -0.773 8.799 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.888 -2.451 9.247 1.00 0.00 H new ATOM 0 HE ARG A 24 5.748 -1.729 11.524 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.706 -1.375 8.337 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.240 -0.472 8.733 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.191 -0.182 12.140 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.936 0.230 10.967 1.00 0.00 H new ATOM 398 N LEU A 25 8.820 0.828 8.277 1.00 0.00 N ATOM 399 CA LEU A 25 7.998 1.756 7.460 1.00 0.00 C ATOM 400 C LEU A 25 8.764 2.466 6.351 1.00 0.00 C ATOM 401 O LEU A 25 8.181 3.194 5.569 1.00 0.00 O ATOM 402 CB LEU A 25 7.430 2.748 8.451 1.00 0.00 C ATOM 403 CG LEU A 25 6.288 2.140 9.294 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.145 2.953 10.589 1.00 0.00 C ATOM 405 CD2 LEU A 25 4.963 2.224 8.502 1.00 0.00 C ATOM 0 H LEU A 25 9.081 1.211 9.186 1.00 0.00 H new ATOM 0 HA LEU A 25 7.232 1.197 6.923 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.224 3.093 9.113 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.059 3.622 7.916 1.00 0.00 H new ATOM 0 HG LEU A 25 6.512 1.098 9.523 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.341 2.534 11.195 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.080 2.913 11.149 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.913 3.989 10.344 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.156 1.795 9.096 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.736 3.267 8.282 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.061 1.669 7.569 1.00 0.00 H new ATOM 417 N SER A 26 10.041 2.226 6.309 1.00 0.00 N ATOM 418 CA SER A 26 10.868 2.875 5.259 1.00 0.00 C ATOM 419 C SER A 26 11.820 1.842 4.680 1.00 0.00 C ATOM 420 O SER A 26 11.874 1.682 3.475 1.00 0.00 O ATOM 421 CB SER A 26 11.699 4.064 5.844 1.00 0.00 C ATOM 422 OG SER A 26 10.770 4.975 6.432 1.00 0.00 O ATOM 0 H SER A 26 10.545 1.614 6.950 1.00 0.00 H new ATOM 0 HA SER A 26 10.205 3.268 4.488 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.412 3.707 6.587 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.275 4.554 5.059 1.00 0.00 H new ATOM 0 HG SER A 26 11.255 5.737 6.813 1.00 0.00 H new ATOM 428 N PHE A 27 12.554 1.147 5.507 1.00 0.00 N ATOM 429 CA PHE A 27 13.490 0.141 4.912 1.00 0.00 C ATOM 430 C PHE A 27 12.933 -1.211 4.440 1.00 0.00 C ATOM 431 O PHE A 27 12.975 -1.529 3.269 1.00 0.00 O ATOM 432 CB PHE A 27 14.639 -0.230 5.886 1.00 0.00 C ATOM 433 CG PHE A 27 15.405 0.964 6.504 1.00 0.00 C ATOM 434 CD1 PHE A 27 15.194 2.289 6.147 1.00 0.00 C ATOM 435 CD2 PHE A 27 16.352 0.690 7.476 1.00 0.00 C ATOM 436 CE1 PHE A 27 15.911 3.304 6.751 1.00 0.00 C ATOM 437 CE2 PHE A 27 17.069 1.701 8.077 1.00 0.00 C ATOM 438 CZ PHE A 27 16.850 3.011 7.716 1.00 0.00 C ATOM 0 H PHE A 27 12.553 1.222 6.524 1.00 0.00 H new ATOM 0 HA PHE A 27 13.795 0.694 4.024 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.225 -0.831 6.696 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.352 -0.860 5.354 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.462 2.529 5.390 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.532 -0.334 7.768 1.00 0.00 H new ATOM 0 HE1 PHE A 27 15.735 4.331 6.466 1.00 0.00 H new ATOM 0 HE2 PHE A 27 17.804 1.465 8.832 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.411 3.805 8.186 1.00 0.00 H new ATOM 448 N CYS A 28 12.430 -1.958 5.381 1.00 0.00 N ATOM 449 CA CYS A 28 11.866 -3.303 5.120 1.00 0.00 C ATOM 450 C CYS A 28 10.422 -3.430 4.763 1.00 0.00 C ATOM 451 O CYS A 28 9.826 -4.463 5.015 1.00 0.00 O ATOM 452 CB CYS A 28 12.161 -4.090 6.352 1.00 0.00 C ATOM 453 SG CYS A 28 13.885 -4.058 6.907 1.00 0.00 S ATOM 0 H CYS A 28 12.387 -1.675 6.360 1.00 0.00 H new ATOM 0 HA CYS A 28 12.334 -3.658 4.202 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.531 -3.717 7.159 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.874 -5.127 6.177 1.00 0.00 H new ATOM 458 N ARG A 29 9.894 -2.399 4.183 1.00 0.00 N ATOM 459 CA ARG A 29 8.459 -2.390 3.755 1.00 0.00 C ATOM 460 C ARG A 29 8.117 -3.721 3.026 1.00 0.00 C ATOM 461 O ARG A 29 6.967 -4.046 2.850 1.00 0.00 O ATOM 462 CB ARG A 29 8.313 -1.203 2.843 1.00 0.00 C ATOM 463 CG ARG A 29 8.729 0.101 3.581 1.00 0.00 C ATOM 464 CD ARG A 29 8.553 1.259 2.614 1.00 0.00 C ATOM 465 NE ARG A 29 7.118 1.251 2.243 1.00 0.00 N ATOM 466 CZ ARG A 29 6.602 2.227 1.578 1.00 0.00 C ATOM 467 NH1 ARG A 29 6.431 3.341 2.215 1.00 0.00 N ATOM 468 NH2 ARG A 29 6.292 2.026 0.334 1.00 0.00 N ATOM 0 H ARG A 29 10.401 -1.538 3.979 1.00 0.00 H new ATOM 0 HA ARG A 29 7.773 -2.313 4.599 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.931 -1.340 1.956 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.281 -1.122 2.503 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.116 0.249 4.470 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.764 0.037 3.915 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.833 2.204 3.079 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.186 1.136 1.735 1.00 0.00 H new ATOM 0 HE ARG A 29 6.531 0.463 2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.701 3.414 3.196 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.026 4.145 1.736 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.458 1.114 -0.092 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.882 2.780 -0.218 1.00 0.00 H new ATOM 482 N LYS A 30 9.120 -4.470 2.627 1.00 0.00 N ATOM 483 CA LYS A 30 8.885 -5.755 1.920 1.00 0.00 C ATOM 484 C LYS A 30 8.152 -6.726 2.823 1.00 0.00 C ATOM 485 O LYS A 30 7.418 -7.537 2.309 1.00 0.00 O ATOM 486 CB LYS A 30 10.259 -6.352 1.453 1.00 0.00 C ATOM 487 CG LYS A 30 11.301 -6.555 2.590 1.00 0.00 C ATOM 488 CD LYS A 30 11.180 -7.854 3.406 1.00 0.00 C ATOM 489 CE LYS A 30 11.554 -9.112 2.586 1.00 0.00 C ATOM 490 NZ LYS A 30 10.437 -9.505 1.676 1.00 0.00 N ATOM 0 H LYS A 30 10.103 -4.235 2.767 1.00 0.00 H new ATOM 0 HA LYS A 30 8.262 -5.578 1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.077 -7.312 0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.688 -5.692 0.699 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.298 -6.520 2.150 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.226 -5.712 3.277 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.827 -7.790 4.281 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.158 -7.954 3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.453 -8.916 2.002 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.786 -9.936 3.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.279 -10.531 1.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.570 -9.002 1.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.683 -9.256 0.697 1.00 0.00 H new ATOM 504 N THR A 31 8.336 -6.664 4.115 1.00 0.00 N ATOM 505 CA THR A 31 7.576 -7.652 4.976 1.00 0.00 C ATOM 506 C THR A 31 7.711 -7.272 6.418 1.00 0.00 C ATOM 507 O THR A 31 6.748 -7.267 7.155 1.00 0.00 O ATOM 508 CB THR A 31 8.084 -9.141 4.841 1.00 0.00 C ATOM 509 OG1 THR A 31 7.672 -9.735 3.613 1.00 0.00 O ATOM 510 CG2 THR A 31 7.472 -10.114 5.868 1.00 0.00 C ATOM 0 H THR A 31 8.946 -6.010 4.605 1.00 0.00 H new ATOM 0 HA THR A 31 6.544 -7.610 4.627 1.00 0.00 H new ATOM 0 HB THR A 31 9.162 -9.029 4.959 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.202 -9.069 3.069 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.874 -11.114 5.706 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.720 -9.782 6.876 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.389 -10.134 5.749 1.00 0.00 H new ATOM 518 N CYS A 32 8.913 -6.942 6.788 1.00 0.00 N ATOM 519 CA CYS A 32 9.102 -6.557 8.234 1.00 0.00 C ATOM 520 C CYS A 32 8.487 -5.192 8.420 1.00 0.00 C ATOM 521 O CYS A 32 8.047 -4.790 9.480 1.00 0.00 O ATOM 522 CB CYS A 32 10.564 -6.445 8.570 1.00 0.00 C ATOM 523 SG CYS A 32 11.149 -7.541 9.887 1.00 0.00 S ATOM 0 H CYS A 32 9.743 -6.918 6.196 1.00 0.00 H new ATOM 0 HA CYS A 32 8.644 -7.312 8.873 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.142 -6.648 7.669 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.775 -5.415 8.858 1.00 0.00 H new ATOM 528 N GLY A 33 8.538 -4.575 7.279 1.00 0.00 N ATOM 529 CA GLY A 33 8.051 -3.224 7.069 1.00 0.00 C ATOM 530 C GLY A 33 6.620 -2.985 6.677 1.00 0.00 C ATOM 531 O GLY A 33 6.239 -1.837 6.777 1.00 0.00 O ATOM 0 H GLY A 33 8.928 -5.000 6.438 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.230 -2.670 7.991 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.676 -2.772 6.299 1.00 0.00 H new