USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 203 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 12 CYS SG : rot 130:sc= -1 USER MOD Set 1.2: A 15 CYS SG : rot -47:sc= 0.135 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -0.182 K(o=-5.3,f=-7.1) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -4.23 K(o=-5.3,f=-6.1!) USER MOD Single : A 9 THR OG1 : rot 19:sc= 0.224 USER MOD Single : A 10 HIS :FLIP no HD1:sc= -4.74! F(o=-5.4,f=-4.7!) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -164:sc=-0.00659 (180deg=-0.12) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 155:sc= -0.121 (180deg=-0.587) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.426) USER MOD ----------------------------------------------------------------- ATOM 88 N THR A 9 -10.847 -7.651 -4.890 1.00 0.00 N ATOM 89 CA THR A 9 -9.985 -7.542 -3.720 1.00 0.00 C ATOM 90 C THR A 9 -8.693 -6.805 -4.056 1.00 0.00 C ATOM 91 O THR A 9 -7.748 -7.396 -4.581 1.00 0.00 O ATOM 92 CB THR A 9 -9.637 -8.929 -3.148 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.820 -9.731 -3.055 1.00 0.00 O ATOM 94 CG2 THR A 9 -8.995 -8.803 -1.775 1.00 0.00 C ATOM 0 HA THR A 9 -10.539 -6.976 -2.971 1.00 0.00 H new ATOM 0 HB THR A 9 -8.926 -9.407 -3.821 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.513 -9.361 -3.641 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.758 -9.795 -1.392 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.080 -8.217 -1.854 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.686 -8.307 -1.094 1.00 0.00 H new ATOM 102 N HIS A 10 -8.657 -5.513 -3.749 1.00 0.00 N ATOM 103 CA HIS A 10 -7.480 -4.695 -4.017 1.00 0.00 C ATOM 104 C HIS A 10 -6.243 -5.290 -3.351 1.00 0.00 C ATOM 105 O HIS A 10 -6.080 -5.206 -2.133 1.00 0.00 O ATOM 106 CB HIS A 10 -7.702 -3.265 -3.523 1.00 0.00 C ATOM 107 CG HIS A 10 -8.916 -2.612 -4.108 1.00 0.00 C ATOM 108 ND1 HIS A 10 -10.162 -2.449 -3.605 1.00 0.00 N flip ATOM 109 CD2 HIS A 10 -8.930 -2.033 -5.359 1.00 0.00 C flip ATOM 110 CE1 HIS A 10 -10.899 -1.780 -4.552 1.00 0.00 C flip ATOM 111 NE2 HIS A 10 -10.132 -1.540 -5.601 1.00 0.00 N flip ATOM 0 H HIS A 10 -9.430 -5.009 -3.314 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.318 -4.677 -5.095 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.792 -3.274 -2.437 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.825 -2.665 -3.765 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.090 -1.989 -6.036 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -11.937 -1.496 -4.455 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.419 -1.057 -6.452 1.00 0.00 H new ATOM 119 N LEU A 11 -5.374 -5.890 -4.157 1.00 0.00 N ATOM 120 CA LEU A 11 -4.151 -6.499 -3.645 1.00 0.00 C ATOM 121 C LEU A 11 -2.931 -5.658 -4.007 1.00 0.00 C ATOM 122 O LEU A 11 -2.899 -5.009 -5.053 1.00 0.00 O ATOM 123 CB LEU A 11 -3.992 -7.915 -4.202 1.00 0.00 C ATOM 124 CG LEU A 11 -2.584 -8.509 -4.134 1.00 0.00 C ATOM 125 CD1 LEU A 11 -2.313 -9.082 -2.751 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.405 -9.579 -5.201 1.00 0.00 C ATOM 0 H LEU A 11 -5.493 -5.968 -5.167 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.226 -6.548 -2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.670 -8.575 -3.661 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.314 -7.913 -5.243 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.864 -7.712 -4.322 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.307 -9.500 -2.721 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.399 -8.291 -2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.038 -9.866 -2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.398 -9.991 -5.138 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.133 -10.375 -5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.556 -9.139 -6.187 1.00 0.00 H new ATOM 138 N CYS A 12 -1.927 -5.676 -3.137 1.00 0.00 N ATOM 139 CA CYS A 12 -0.703 -4.918 -3.364 1.00 0.00 C ATOM 140 C CYS A 12 0.395 -5.813 -3.931 1.00 0.00 C ATOM 141 O CYS A 12 0.800 -6.790 -3.300 1.00 0.00 O ATOM 142 CB CYS A 12 -0.228 -4.273 -2.061 1.00 0.00 C ATOM 143 SG CYS A 12 0.933 -2.889 -2.296 1.00 0.00 S ATOM 0 H CYS A 12 -1.937 -6.208 -2.267 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.921 -4.135 -4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.096 -3.915 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.251 -5.034 -1.445 1.00 0.00 H new ATOM 0 HG CYS A 12 0.530 -1.863 -1.607 1.00 0.00 H new ATOM 148 N ASP A 13 0.872 -5.473 -5.123 1.00 0.00 N ATOM 149 CA ASP A 13 1.923 -6.245 -5.774 1.00 0.00 C ATOM 150 C ASP A 13 3.301 -5.807 -5.286 1.00 0.00 C ATOM 151 O ASP A 13 4.321 -6.358 -5.700 1.00 0.00 O ATOM 152 CB ASP A 13 1.834 -6.089 -7.293 1.00 0.00 C ATOM 153 CG ASP A 13 0.420 -6.264 -7.811 1.00 0.00 C ATOM 154 OD1 ASP A 13 -0.189 -7.318 -7.530 1.00 0.00 O ATOM 155 OD2 ASP A 13 -0.079 -5.347 -8.496 1.00 0.00 O ATOM 0 H ASP A 13 0.547 -4.668 -5.658 1.00 0.00 H new ATOM 0 HA ASP A 13 1.782 -7.294 -5.515 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.202 -5.103 -7.576 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.486 -6.821 -7.769 1.00 0.00 H new ATOM 160 N MET A 14 3.322 -4.813 -4.404 1.00 0.00 N ATOM 161 CA MET A 14 4.574 -4.301 -3.860 1.00 0.00 C ATOM 162 C MET A 14 5.057 -5.169 -2.702 1.00 0.00 C ATOM 163 O MET A 14 6.231 -5.537 -2.637 1.00 0.00 O ATOM 164 CB MET A 14 4.398 -2.856 -3.391 1.00 0.00 C ATOM 165 CG MET A 14 4.198 -1.868 -4.529 1.00 0.00 C ATOM 166 SD MET A 14 4.298 -0.152 -3.984 1.00 0.00 S ATOM 167 CE MET A 14 3.774 0.705 -5.467 1.00 0.00 C ATOM 0 H MET A 14 2.486 -4.346 -4.051 1.00 0.00 H new ATOM 0 HA MET A 14 5.324 -4.329 -4.650 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.541 -2.802 -2.719 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.274 -2.561 -2.814 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.951 -2.046 -5.296 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.226 -2.043 -4.990 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.783 1.780 -5.288 1.00 0.00 H new ATOM 0 HE2 MET A 14 4.455 0.467 -6.284 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.765 0.390 -5.732 1.00 0.00 H new ATOM 177 N CYS A 15 4.147 -5.491 -1.789 1.00 0.00 N ATOM 178 CA CYS A 15 4.480 -6.314 -0.633 1.00 0.00 C ATOM 179 C CYS A 15 3.731 -7.643 -0.677 1.00 0.00 C ATOM 180 O CYS A 15 4.296 -8.696 -0.383 1.00 0.00 O ATOM 181 CB CYS A 15 4.146 -5.570 0.662 1.00 0.00 C ATOM 182 SG CYS A 15 2.442 -4.930 0.733 1.00 0.00 S ATOM 0 H CYS A 15 3.172 -5.194 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 15 5.550 -6.519 -0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.306 -6.241 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.840 -4.738 0.780 1.00 0.00 H new ATOM 0 HG CYS A 15 2.163 -4.314 -0.377 1.00 0.00 H new ATOM 187 N GLY A 16 2.456 -7.585 -1.048 1.00 0.00 N ATOM 188 CA GLY A 16 1.650 -8.790 -1.124 1.00 0.00 C ATOM 189 C GLY A 16 0.528 -8.802 -0.105 1.00 0.00 C ATOM 190 O GLY A 16 0.240 -9.835 0.500 1.00 0.00 O ATOM 0 H GLY A 16 1.967 -6.726 -1.297 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.228 -8.879 -2.125 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.288 -9.660 -0.968 1.00 0.00 H new ATOM 194 N LYS A 17 -0.108 -7.651 0.087 1.00 0.00 N ATOM 195 CA LYS A 17 -1.205 -7.532 1.039 1.00 0.00 C ATOM 196 C LYS A 17 -2.538 -7.366 0.317 1.00 0.00 C ATOM 197 O LYS A 17 -2.644 -6.604 -0.645 1.00 0.00 O ATOM 198 CB LYS A 17 -0.968 -6.345 1.975 1.00 0.00 C ATOM 199 CG LYS A 17 -0.025 -6.655 3.125 1.00 0.00 C ATOM 200 CD LYS A 17 -0.188 -5.661 4.263 1.00 0.00 C ATOM 201 CE LYS A 17 0.291 -6.244 5.584 1.00 0.00 C ATOM 202 NZ LYS A 17 -0.657 -7.260 6.118 1.00 0.00 N ATOM 0 H LYS A 17 0.118 -6.787 -0.405 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.243 -8.449 1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.563 -5.514 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.925 -6.016 2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.216 -7.664 3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.005 -6.635 2.768 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.374 -4.754 4.039 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.236 -5.374 4.349 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.272 -6.700 5.446 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.412 -5.442 6.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.450 -7.434 7.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.632 -6.910 6.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.553 -8.147 5.584 1.00 0.00 H new ATOM 216 N LYS A 18 -3.554 -8.081 0.786 1.00 0.00 N ATOM 217 CA LYS A 18 -4.882 -8.011 0.187 1.00 0.00 C ATOM 218 C LYS A 18 -5.787 -7.074 0.980 1.00 0.00 C ATOM 219 O LYS A 18 -5.817 -7.116 2.210 1.00 0.00 O ATOM 220 CB LYS A 18 -5.507 -9.406 0.120 1.00 0.00 C ATOM 221 CG LYS A 18 -5.231 -10.134 -1.184 1.00 0.00 C ATOM 222 CD LYS A 18 -5.188 -11.640 -0.984 1.00 0.00 C ATOM 223 CE LYS A 18 -4.605 -12.347 -2.197 1.00 0.00 C ATOM 224 NZ LYS A 18 -4.831 -13.819 -2.143 1.00 0.00 N ATOM 0 H LYS A 18 -3.484 -8.717 1.580 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.778 -7.617 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.128 -10.005 0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.585 -9.319 0.257 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.003 -9.885 -1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.282 -9.794 -1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.590 -11.874 -0.103 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.195 -12.012 -0.794 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.055 -11.943 -3.104 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.535 -12.146 -2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.419 -14.265 -2.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.380 -14.208 -1.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.852 -14.013 -2.113 1.00 0.00 H new ATOM 238 N PHE A 19 -6.526 -6.230 0.267 1.00 0.00 N ATOM 239 CA PHE A 19 -7.433 -5.282 0.904 1.00 0.00 C ATOM 240 C PHE A 19 -8.848 -5.429 0.352 1.00 0.00 C ATOM 241 O PHE A 19 -9.044 -5.897 -0.770 1.00 0.00 O ATOM 242 CB PHE A 19 -6.938 -3.850 0.696 1.00 0.00 C ATOM 243 CG PHE A 19 -5.548 -3.615 1.214 1.00 0.00 C ATOM 244 CD1 PHE A 19 -4.443 -4.011 0.477 1.00 0.00 C ATOM 245 CD2 PHE A 19 -5.346 -3.000 2.439 1.00 0.00 C ATOM 246 CE1 PHE A 19 -3.162 -3.796 0.951 1.00 0.00 C ATOM 247 CE2 PHE A 19 -4.067 -2.782 2.918 1.00 0.00 C ATOM 248 CZ PHE A 19 -2.975 -3.181 2.174 1.00 0.00 C ATOM 0 H PHE A 19 -6.515 -6.183 -0.752 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.454 -5.499 1.972 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.965 -3.616 -0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.623 -3.162 1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.584 -4.493 -0.479 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.197 -2.687 3.026 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.309 -4.108 0.366 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.923 -2.300 3.874 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.976 -3.013 2.547 1.00 0.00 H new ATOM 258 N LYS A 20 -9.832 -5.024 1.147 1.00 0.00 N ATOM 259 CA LYS A 20 -11.230 -5.108 0.740 1.00 0.00 C ATOM 260 C LYS A 20 -11.639 -3.875 -0.059 1.00 0.00 C ATOM 261 O LYS A 20 -12.328 -3.981 -1.073 1.00 0.00 O ATOM 262 CB LYS A 20 -12.132 -5.256 1.967 1.00 0.00 C ATOM 263 CG LYS A 20 -13.424 -6.004 1.686 1.00 0.00 C ATOM 264 CD LYS A 20 -14.532 -5.579 2.634 1.00 0.00 C ATOM 265 CE LYS A 20 -15.902 -5.976 2.105 1.00 0.00 C ATOM 266 NZ LYS A 20 -16.092 -7.453 2.113 1.00 0.00 N ATOM 0 H LYS A 20 -9.687 -4.634 2.078 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.345 -5.986 0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.583 -5.778 2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.372 -4.265 2.353 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.734 -5.822 0.657 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.253 -7.076 1.782 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.372 -6.036 3.611 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.495 -4.499 2.777 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -16.676 -5.507 2.712 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -16.022 -5.600 1.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -17.037 -7.683 1.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.369 -7.899 1.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -16.003 -7.809 3.086 1.00 0.00 H new ATOM 280 N SER A 21 -11.209 -2.706 0.405 1.00 0.00 N ATOM 281 CA SER A 21 -11.532 -1.452 -0.266 1.00 0.00 C ATOM 282 C SER A 21 -10.283 -0.825 -0.878 1.00 0.00 C ATOM 283 O SER A 21 -9.174 -1.001 -0.373 1.00 0.00 O ATOM 284 CB SER A 21 -12.177 -0.474 0.719 1.00 0.00 C ATOM 285 OG SER A 21 -13.017 0.448 0.046 1.00 0.00 O ATOM 0 H SER A 21 -10.636 -2.601 1.243 1.00 0.00 H new ATOM 0 HA SER A 21 -12.238 -1.669 -1.068 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.757 -1.027 1.458 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.401 0.065 1.262 1.00 0.00 H new ATOM 0 HG SER A 21 -13.418 1.061 0.697 1.00 0.00 H new ATOM 291 N LYS A 22 -10.472 -0.091 -1.969 1.00 0.00 N ATOM 292 CA LYS A 22 -9.363 0.565 -2.652 1.00 0.00 C ATOM 293 C LYS A 22 -8.738 1.639 -1.767 1.00 0.00 C ATOM 294 O LYS A 22 -7.542 1.604 -1.483 1.00 0.00 O ATOM 295 CB LYS A 22 -9.841 1.186 -3.966 1.00 0.00 C ATOM 296 CG LYS A 22 -8.763 1.257 -5.033 1.00 0.00 C ATOM 297 CD LYS A 22 -7.781 2.384 -4.759 1.00 0.00 C ATOM 298 CE LYS A 22 -7.146 2.894 -6.044 1.00 0.00 C ATOM 299 NZ LYS A 22 -6.411 4.172 -5.830 1.00 0.00 N ATOM 0 H LYS A 22 -11.383 0.065 -2.400 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.606 -0.189 -2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.681 0.606 -4.348 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.212 2.192 -3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.228 0.309 -5.074 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.225 1.405 -6.009 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.296 3.203 -4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.003 2.033 -4.081 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.460 2.142 -6.434 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.919 3.042 -6.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.993 4.487 -6.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.070 4.897 -5.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.656 4.025 -5.130 1.00 0.00 H new ATOM 313 N GLY A 23 -9.557 2.592 -1.334 1.00 0.00 N ATOM 314 CA GLY A 23 -9.066 3.662 -0.485 1.00 0.00 C ATOM 315 C GLY A 23 -8.038 3.180 0.520 1.00 0.00 C ATOM 316 O GLY A 23 -6.916 3.685 0.562 1.00 0.00 O ATOM 0 H GLY A 23 -10.551 2.643 -1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.624 4.441 -1.106 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.904 4.114 0.046 1.00 0.00 H new ATOM 320 N THR A 24 -8.421 2.200 1.332 1.00 0.00 N ATOM 321 CA THR A 24 -7.525 1.652 2.343 1.00 0.00 C ATOM 322 C THR A 24 -6.186 1.254 1.733 1.00 0.00 C ATOM 323 O THR A 24 -5.127 1.566 2.279 1.00 0.00 O ATOM 324 CB THR A 24 -8.145 0.424 3.036 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.391 0.782 3.645 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.203 -0.135 4.091 1.00 0.00 C ATOM 0 H THR A 24 -9.345 1.769 1.309 1.00 0.00 H new ATOM 0 HA THR A 24 -7.366 2.436 3.083 1.00 0.00 H new ATOM 0 HB THR A 24 -8.317 -0.343 2.281 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.779 -0.005 4.082 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.662 -1.001 4.567 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.266 -0.434 3.621 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.004 0.629 4.843 1.00 0.00 H new ATOM 334 N LEU A 25 -6.239 0.564 0.599 1.00 0.00 N ATOM 335 CA LEU A 25 -5.029 0.124 -0.086 1.00 0.00 C ATOM 336 C LEU A 25 -4.168 1.317 -0.491 1.00 0.00 C ATOM 337 O LEU A 25 -2.957 1.326 -0.269 1.00 0.00 O ATOM 338 CB LEU A 25 -5.390 -0.701 -1.322 1.00 0.00 C ATOM 339 CG LEU A 25 -4.314 -0.796 -2.404 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.246 -1.803 -2.007 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.934 -1.173 -3.742 1.00 0.00 C ATOM 0 H LEU A 25 -7.107 0.297 0.135 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.457 -0.497 0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.642 -1.711 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.289 -0.275 -1.768 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.843 0.181 -2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.489 -1.857 -2.789 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.781 -1.490 -1.072 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.702 -2.784 -1.875 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.153 -1.236 -4.500 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.432 -2.138 -3.653 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.661 -0.415 -4.032 1.00 0.00 H new ATOM 353 N LYS A 26 -4.801 2.323 -1.084 1.00 0.00 N ATOM 354 CA LYS A 26 -4.095 3.523 -1.516 1.00 0.00 C ATOM 355 C LYS A 26 -3.249 4.095 -0.383 1.00 0.00 C ATOM 356 O LYS A 26 -2.035 4.248 -0.519 1.00 0.00 O ATOM 357 CB LYS A 26 -5.091 4.577 -2.005 1.00 0.00 C ATOM 358 CG LYS A 26 -4.462 5.935 -2.266 1.00 0.00 C ATOM 359 CD LYS A 26 -5.468 6.914 -2.846 1.00 0.00 C ATOM 360 CE LYS A 26 -6.280 7.592 -1.752 1.00 0.00 C ATOM 361 NZ LYS A 26 -5.427 8.437 -0.871 1.00 0.00 N ATOM 0 H LYS A 26 -5.803 2.331 -1.277 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.433 3.249 -2.337 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.562 4.222 -2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.882 4.689 -1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.059 6.335 -1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.624 5.823 -2.954 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.946 7.669 -3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.139 6.388 -3.526 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.057 8.208 -2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.784 6.835 -1.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.008 9.183 -0.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.007 7.847 -0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.669 8.872 -1.435 1.00 0.00 H new ATOM 375 N SER A 27 -3.898 4.408 0.734 1.00 0.00 N ATOM 376 CA SER A 27 -3.205 4.965 1.890 1.00 0.00 C ATOM 377 C SER A 27 -1.989 4.118 2.254 1.00 0.00 C ATOM 378 O SER A 27 -0.970 4.638 2.709 1.00 0.00 O ATOM 379 CB SER A 27 -4.155 5.055 3.085 1.00 0.00 C ATOM 380 OG SER A 27 -5.212 5.964 2.829 1.00 0.00 O ATOM 0 H SER A 27 -4.902 4.285 0.863 1.00 0.00 H new ATOM 0 HA SER A 27 -2.863 5.967 1.631 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.564 4.069 3.303 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.603 5.374 3.969 1.00 0.00 H new ATOM 0 HG SER A 27 -5.806 6.002 3.607 1.00 0.00 H new ATOM 386 N HIS A 28 -2.105 2.810 2.051 1.00 0.00 N ATOM 387 CA HIS A 28 -1.015 1.889 2.357 1.00 0.00 C ATOM 388 C HIS A 28 0.104 2.011 1.328 1.00 0.00 C ATOM 389 O HIS A 28 1.260 2.250 1.678 1.00 0.00 O ATOM 390 CB HIS A 28 -1.532 0.451 2.399 1.00 0.00 C ATOM 391 CG HIS A 28 -0.478 -0.572 2.104 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.310 -1.145 3.080 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.086 -1.127 0.933 1.00 0.00 C ATOM 394 CE1 HIS A 28 1.142 -2.005 2.522 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.922 -2.014 1.220 1.00 0.00 N ATOM 0 H HIS A 28 -2.942 2.363 1.676 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.614 2.151 3.336 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.953 0.253 3.385 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.343 0.344 1.679 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.491 -0.912 -0.045 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.878 -2.600 3.042 1.00 0.00 H new ATOM 0 HE2 HIS A 28 1.420 -2.587 0.538 1.00 0.00 H new ATOM 403 N LYS A 29 -0.246 1.845 0.057 1.00 0.00 N ATOM 404 CA LYS A 29 0.728 1.936 -1.024 1.00 0.00 C ATOM 405 C LYS A 29 1.670 3.117 -0.809 1.00 0.00 C ATOM 406 O LYS A 29 2.891 2.972 -0.884 1.00 0.00 O ATOM 407 CB LYS A 29 0.015 2.077 -2.370 1.00 0.00 C ATOM 408 CG LYS A 29 -0.427 0.751 -2.966 1.00 0.00 C ATOM 409 CD LYS A 29 -1.330 0.955 -4.171 1.00 0.00 C ATOM 410 CE LYS A 29 -0.528 1.040 -5.460 1.00 0.00 C ATOM 411 NZ LYS A 29 -0.115 2.438 -5.765 1.00 0.00 N ATOM 0 H LYS A 29 -1.198 1.646 -0.250 1.00 0.00 H new ATOM 0 HA LYS A 29 1.318 1.019 -1.027 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.858 2.718 -2.244 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.680 2.578 -3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.449 0.173 -3.260 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.954 0.169 -2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.041 0.132 -4.237 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.911 1.868 -4.042 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.357 0.409 -5.379 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.124 0.649 -6.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.580 2.754 -6.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.393 3.061 -4.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.917 2.476 -5.889 1.00 0.00 H new ATOM 425 N LEU A 30 1.095 4.284 -0.542 1.00 0.00 N ATOM 426 CA LEU A 30 1.883 5.491 -0.315 1.00 0.00 C ATOM 427 C LEU A 30 3.073 5.201 0.595 1.00 0.00 C ATOM 428 O LEU A 30 4.157 5.758 0.414 1.00 0.00 O ATOM 429 CB LEU A 30 1.011 6.586 0.302 1.00 0.00 C ATOM 430 CG LEU A 30 -0.225 6.991 -0.502 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.050 8.012 0.265 1.00 0.00 C ATOM 432 CD2 LEU A 30 0.180 7.542 -1.861 1.00 0.00 C ATOM 0 H LEU A 30 0.086 4.421 -0.477 1.00 0.00 H new ATOM 0 HA LEU A 30 2.260 5.835 -1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.686 6.252 1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.628 7.472 0.453 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.839 6.104 -0.660 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.925 8.288 -0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.371 7.582 1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.446 8.899 0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.712 7.825 -2.419 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.815 8.417 -1.724 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.728 6.779 -2.414 1.00 0.00 H new ATOM 444 N LEU A 31 2.865 4.324 1.571 1.00 0.00 N ATOM 445 CA LEU A 31 3.921 3.957 2.508 1.00 0.00 C ATOM 446 C LEU A 31 5.156 3.454 1.767 1.00 0.00 C ATOM 447 O LEU A 31 6.286 3.792 2.121 1.00 0.00 O ATOM 448 CB LEU A 31 3.421 2.884 3.477 1.00 0.00 C ATOM 449 CG LEU A 31 2.220 3.268 4.342 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.578 2.028 4.944 1.00 0.00 C ATOM 451 CD2 LEU A 31 2.639 4.239 5.436 1.00 0.00 C ATOM 0 H LEU A 31 1.975 3.854 1.734 1.00 0.00 H new ATOM 0 HA LEU A 31 4.197 4.847 3.073 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.160 1.996 2.901 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.244 2.606 4.136 1.00 0.00 H new ATOM 0 HG LEU A 31 1.483 3.762 3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.725 2.321 5.556 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.241 1.368 4.145 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.307 1.505 5.563 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.771 4.501 6.042 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.395 3.772 6.068 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.052 5.141 4.984 1.00 0.00 H new ATOM 463 N HIS A 32 4.932 2.645 0.736 1.00 0.00 N ATOM 464 CA HIS A 32 6.027 2.098 -0.057 1.00 0.00 C ATOM 465 C HIS A 32 6.946 3.209 -0.556 1.00 0.00 C ATOM 466 O HIS A 32 8.170 3.094 -0.491 1.00 0.00 O ATOM 467 CB HIS A 32 5.478 1.303 -1.242 1.00 0.00 C ATOM 468 CG HIS A 32 5.070 -0.094 -0.890 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.970 -1.067 -0.507 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.850 -0.680 -0.861 1.00 0.00 C ATOM 471 CE1 HIS A 32 5.321 -2.191 -0.261 1.00 0.00 C ATOM 472 NE2 HIS A 32 4.033 -1.983 -0.468 1.00 0.00 N ATOM 0 H HIS A 32 4.003 2.354 0.431 1.00 0.00 H new ATOM 0 HA HIS A 32 6.607 1.431 0.581 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.618 1.830 -1.655 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.235 1.265 -2.025 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.908 -0.210 -1.102 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.768 -3.122 0.056 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.294 -2.677 -0.354 1.00 0.00 H new