USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -54:sc= 0.938 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -160:sc= -0.197 (180deg=-0.811) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 77:sc= 0.369 USER MOD ----------------------------------------------------------------- ATOM 62 N TYR A 4 -3.892 4.191 -6.823 1.00 1.00 N ATOM 63 CA TYR A 4 -4.074 5.361 -5.961 1.00 1.00 C ATOM 64 C TYR A 4 -2.815 5.635 -5.136 1.00 1.00 C ATOM 65 O TYR A 4 -2.465 6.786 -4.923 1.00 1.00 O ATOM 66 CB TYR A 4 -5.302 5.175 -5.054 1.00 1.00 C ATOM 67 CG TYR A 4 -5.172 3.910 -4.206 1.00 1.00 C ATOM 68 CD1 TYR A 4 -5.498 2.658 -4.755 1.00 1.00 C ATOM 69 CD2 TYR A 4 -4.752 3.987 -2.866 1.00 1.00 C ATOM 70 CE1 TYR A 4 -5.405 1.500 -3.975 1.00 1.00 C ATOM 71 CE2 TYR A 4 -4.658 2.823 -2.091 1.00 1.00 C ATOM 72 CZ TYR A 4 -4.985 1.583 -2.645 1.00 1.00 C ATOM 73 OH TYR A 4 -4.895 0.440 -1.877 1.00 1.00 O ATOM 0 HA TYR A 4 -4.248 6.230 -6.595 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -5.413 6.043 -4.404 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -6.203 5.117 -5.664 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -5.822 2.589 -5.783 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.502 4.944 -2.434 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -5.658 0.541 -4.402 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.332 2.885 -1.063 1.00 1.00 H new ATOM 0 HH TYR A 4 -4.587 0.674 -0.977 1.00 1.00 H new ATOM 83 N THR A 5 -2.127 4.573 -4.716 1.00 1.00 N ATOM 84 CA THR A 5 -0.869 4.680 -3.946 1.00 1.00 C ATOM 85 C THR A 5 -0.905 5.725 -2.819 1.00 1.00 C ATOM 86 O THR A 5 0.057 6.465 -2.612 1.00 1.00 O ATOM 87 CB THR A 5 0.317 4.951 -4.900 1.00 1.00 C ATOM 88 OG1 THR A 5 1.524 4.944 -4.152 1.00 1.00 O ATOM 89 CG2 THR A 5 0.192 6.304 -5.642 1.00 1.00 C ATOM 0 H THR A 5 -2.418 3.612 -4.895 1.00 1.00 H new ATOM 0 HA THR A 5 -0.738 3.719 -3.449 1.00 1.00 H new ATOM 0 HB THR A 5 0.315 4.164 -5.654 1.00 1.00 H new ATOM 0 HG1 THR A 5 1.450 5.575 -3.406 1.00 1.00 H new ATOM 0 HG21 THR A 5 1.052 6.440 -6.297 1.00 1.00 H new ATOM 0 HG22 THR A 5 -0.722 6.310 -6.237 1.00 1.00 H new ATOM 0 HG23 THR A 5 0.157 7.116 -4.915 1.00 1.00 H new ATOM 97 N ILE A 6 -2.014 5.759 -2.082 1.00 1.00 N ATOM 98 CA ILE A 6 -2.216 6.688 -0.946 1.00 1.00 C ATOM 99 C ILE A 6 -2.787 5.874 0.232 1.00 1.00 C ATOM 100 O ILE A 6 -3.542 4.928 0.027 1.00 1.00 O ATOM 101 CB ILE A 6 -3.188 7.818 -1.399 1.00 1.00 C ATOM 102 CG1 ILE A 6 -2.517 8.744 -2.480 1.00 1.00 C ATOM 103 CG2 ILE A 6 -3.634 8.703 -0.207 1.00 1.00 C ATOM 104 CD1 ILE A 6 -3.594 9.378 -3.379 1.00 1.00 C ATOM 0 H ILE A 6 -2.809 5.143 -2.249 1.00 1.00 H new ATOM 0 HA ILE A 6 -1.284 7.155 -0.627 1.00 1.00 H new ATOM 0 HB ILE A 6 -4.060 7.322 -1.825 1.00 1.00 H new ATOM 0 HG12 ILE A 6 -1.936 9.525 -1.990 1.00 1.00 H new ATOM 0 HG13 ILE A 6 -1.822 8.163 -3.087 1.00 1.00 H new ATOM 0 HG21 ILE A 6 -4.311 9.479 -0.564 1.00 1.00 H new ATOM 0 HG22 ILE A 6 -4.146 8.087 0.532 1.00 1.00 H new ATOM 0 HG23 ILE A 6 -2.759 9.166 0.250 1.00 1.00 H new ATOM 0 HD11 ILE A 6 -3.117 10.016 -4.123 1.00 1.00 H new ATOM 0 HD12 ILE A 6 -4.157 8.592 -3.883 1.00 1.00 H new ATOM 0 HD13 ILE A 6 -4.272 9.975 -2.769 1.00 1.00 H new ATOM 116 N LYS A 7 -2.395 6.223 1.462 1.00 1.00 N ATOM 117 CA LYS A 7 -2.849 5.496 2.664 1.00 1.00 C ATOM 118 C LYS A 7 -4.321 5.790 2.995 1.00 1.00 C ATOM 119 O LYS A 7 -4.773 5.543 4.113 1.00 1.00 O ATOM 120 CB LYS A 7 -1.962 5.914 3.846 1.00 1.00 C ATOM 121 CG LYS A 7 -0.504 5.506 3.568 1.00 1.00 C ATOM 122 CD LYS A 7 0.393 5.966 4.723 1.00 1.00 C ATOM 123 CE LYS A 7 1.843 5.546 4.456 1.00 1.00 C ATOM 124 NZ LYS A 7 2.709 6.002 5.581 1.00 1.00 N ATOM 0 H LYS A 7 -1.766 7.002 1.657 1.00 1.00 H new ATOM 0 HA LYS A 7 -2.768 4.426 2.473 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -2.026 6.991 3.998 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -2.314 5.441 4.763 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -0.435 4.425 3.451 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -0.164 5.950 2.632 1.00 1.00 H new ATOM 0 HD2 LYS A 7 0.333 7.049 4.833 1.00 1.00 H new ATOM 0 HD3 LYS A 7 0.046 5.531 5.660 1.00 1.00 H new ATOM 0 HE2 LYS A 7 1.905 4.463 4.351 1.00 1.00 H new ATOM 0 HE3 LYS A 7 2.191 5.978 3.517 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 3.693 5.717 5.400 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 2.658 7.038 5.661 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 2.381 5.570 6.468 1.00 1.00 H new ATOM 138 N LEU A 8 -5.056 6.319 2.023 1.00 1.00 N ATOM 139 CA LEU A 8 -6.457 6.656 2.190 1.00 1.00 C ATOM 140 C LEU A 8 -7.287 5.393 2.503 1.00 1.00 C ATOM 141 O LEU A 8 -6.766 4.282 2.399 1.00 1.00 O ATOM 142 CB LEU A 8 -6.941 7.368 0.898 1.00 1.00 C ATOM 143 CG LEU A 8 -6.595 6.551 -0.390 1.00 1.00 C ATOM 144 CD1 LEU A 8 -7.444 5.244 -0.503 1.00 1.00 C ATOM 145 CD2 LEU A 8 -6.828 7.441 -1.632 1.00 1.00 C ATOM 0 H LEU A 8 -4.691 6.526 1.093 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.589 7.329 3.037 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -8.019 7.521 0.951 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.482 8.355 0.835 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.549 6.252 -0.330 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -7.170 4.709 -1.412 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -7.252 4.610 0.363 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -8.503 5.500 -0.538 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -6.589 6.877 -2.534 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -7.872 7.753 -1.666 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -6.188 8.321 -1.574 1.00 1.00 H new ATOM 157 N PRO A 9 -8.550 5.515 2.909 1.00 1.00 N ATOM 158 CA PRO A 9 -9.420 4.353 3.251 1.00 1.00 C ATOM 159 C PRO A 9 -10.443 4.062 2.145 1.00 1.00 C ATOM 160 O PRO A 9 -11.649 4.189 2.357 1.00 1.00 O ATOM 161 CB PRO A 9 -10.097 4.890 4.519 1.00 1.00 C ATOM 162 CG PRO A 9 -10.394 6.340 4.173 1.00 1.00 C ATOM 163 CD PRO A 9 -9.330 6.756 3.110 1.00 1.00 C ATOM 0 HA PRO A 9 -8.892 3.408 3.376 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -11.007 4.338 4.753 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -9.444 4.810 5.388 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -11.404 6.448 3.777 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -10.330 6.973 5.058 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -9.796 7.093 2.184 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -8.702 7.573 3.467 1.00 1.00 H new ATOM 171 N LYS A 10 -9.954 3.685 0.967 1.00 1.00 N ATOM 172 CA LYS A 10 -10.834 3.390 -0.166 1.00 1.00 C ATOM 173 C LYS A 10 -11.704 4.615 -0.506 1.00 1.00 C ATOM 174 O LYS A 10 -12.933 4.536 -0.535 1.00 1.00 O ATOM 175 CB LYS A 10 -11.712 2.157 0.172 1.00 1.00 C ATOM 176 CG LYS A 10 -12.326 1.550 -1.108 1.00 1.00 C ATOM 177 CD LYS A 10 -13.174 0.285 -0.789 1.00 1.00 C ATOM 178 CE LYS A 10 -12.291 -0.933 -0.409 1.00 1.00 C ATOM 179 NZ LYS A 10 -11.182 -1.097 -1.392 1.00 1.00 N ATOM 0 H LYS A 10 -8.959 3.576 0.770 1.00 1.00 H new ATOM 0 HA LYS A 10 -10.230 3.160 -1.044 1.00 1.00 H new ATOM 0 HB2 LYS A 10 -11.110 1.406 0.683 1.00 1.00 H new ATOM 0 HB3 LYS A 10 -12.507 2.449 0.858 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -12.952 2.294 -1.601 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -11.531 1.290 -1.806 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -13.858 0.505 0.031 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -13.786 0.032 -1.655 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -11.881 -0.795 0.592 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -12.899 -1.837 -0.383 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -10.814 -2.068 -1.341 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -11.538 -0.912 -2.351 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -10.419 -0.426 -1.170 1.00 1.00 H new ATOM 193 N PHE A 11 -11.039 5.744 -0.740 1.00 1.00 N ATOM 194 CA PHE A 11 -11.711 7.004 -1.058 1.00 1.00 C ATOM 195 C PHE A 11 -12.550 6.871 -2.332 1.00 1.00 C ATOM 196 O PHE A 11 -13.771 6.723 -2.276 1.00 1.00 O ATOM 197 CB PHE A 11 -10.626 8.100 -1.224 1.00 1.00 C ATOM 198 CG PHE A 11 -11.205 9.517 -1.170 1.00 1.00 C ATOM 199 CD1 PHE A 11 -11.983 10.009 -2.239 1.00 1.00 C ATOM 200 CD2 PHE A 11 -10.951 10.348 -0.057 1.00 1.00 C ATOM 201 CE1 PHE A 11 -12.503 11.308 -2.185 1.00 1.00 C ATOM 202 CE2 PHE A 11 -11.474 11.645 -0.015 1.00 1.00 C ATOM 203 CZ PHE A 11 -12.251 12.123 -1.075 1.00 1.00 C ATOM 0 H PHE A 11 -10.022 5.812 -0.715 1.00 1.00 H new ATOM 0 HA PHE A 11 -12.393 7.274 -0.252 1.00 1.00 H new ATOM 0 HB2 PHE A 11 -9.878 7.987 -0.439 1.00 1.00 H new ATOM 0 HB3 PHE A 11 -10.114 7.957 -2.175 1.00 1.00 H new ATOM 0 HD1 PHE A 11 -12.177 9.384 -3.098 1.00 1.00 H new ATOM 0 HD2 PHE A 11 -10.352 9.982 0.763 1.00 1.00 H new ATOM 0 HE1 PHE A 11 -13.101 11.683 -3.003 1.00 1.00 H new ATOM 0 HE2 PHE A 11 -11.277 12.278 0.838 1.00 1.00 H new ATOM 0 HZ PHE A 11 -12.657 13.123 -1.037 1.00 1.00 H new ATOM 213 N LEU A 12 -11.872 6.935 -3.476 1.00 1.00 N ATOM 214 CA LEU A 12 -12.515 6.833 -4.770 1.00 1.00 C ATOM 215 C LEU A 12 -13.111 5.445 -4.918 1.00 1.00 C ATOM 216 O LEU A 12 -14.171 5.273 -5.481 1.00 1.00 O ATOM 217 CB LEU A 12 -11.462 7.064 -5.880 1.00 1.00 C ATOM 218 CG LEU A 12 -10.906 8.520 -5.847 1.00 1.00 C ATOM 219 CD1 LEU A 12 -9.685 8.617 -6.786 1.00 1.00 C ATOM 220 CD2 LEU A 12 -11.982 9.556 -6.293 1.00 1.00 C ATOM 0 H LEU A 12 -10.861 7.059 -3.524 1.00 1.00 H new ATOM 0 HA LEU A 12 -13.303 7.581 -4.854 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -10.641 6.357 -5.757 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -11.909 6.866 -6.854 1.00 1.00 H new ATOM 0 HG LEU A 12 -10.619 8.751 -4.821 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.291 9.633 -6.767 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.914 7.923 -6.453 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.987 8.363 -7.802 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -11.558 10.559 -6.257 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -12.302 9.333 -7.311 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -12.840 9.501 -5.623 1.00 1.00 H new ATOM 232 N GLY A 13 -12.404 4.456 -4.411 1.00 1.00 N ATOM 233 CA GLY A 13 -12.846 3.068 -4.522 1.00 1.00 C ATOM 234 C GLY A 13 -14.302 2.875 -4.087 1.00 1.00 C ATOM 235 O GLY A 13 -15.071 2.209 -4.778 1.00 1.00 O ATOM 0 H GLY A 13 -11.520 4.580 -3.917 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -12.732 2.736 -5.554 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -12.202 2.436 -3.911 1.00 1.00 H new ATOM 239 N GLY A 14 -14.683 3.457 -2.953 1.00 1.00 N ATOM 240 CA GLY A 14 -16.060 3.339 -2.456 1.00 1.00 C ATOM 241 C GLY A 14 -16.990 4.349 -3.129 1.00 1.00 C ATOM 242 O GLY A 14 -18.136 4.041 -3.453 1.00 1.00 O ATOM 0 H GLY A 14 -14.066 4.013 -2.361 1.00 1.00 H new ATOM 0 HA2 GLY A 14 -16.427 2.329 -2.637 1.00 1.00 H new ATOM 0 HA3 GLY A 14 -16.073 3.495 -1.377 1.00 1.00 H new ATOM 246 N ILE A 15 -16.486 5.571 -3.297 1.00 1.00 N ATOM 247 CA ILE A 15 -17.259 6.673 -3.891 1.00 1.00 C ATOM 248 C ILE A 15 -17.420 6.514 -5.396 1.00 1.00 C ATOM 249 O ILE A 15 -18.528 6.567 -5.913 1.00 1.00 O ATOM 250 CB ILE A 15 -16.525 8.003 -3.567 1.00 1.00 C ATOM 251 CG1 ILE A 15 -16.510 8.223 -2.023 1.00 1.00 C ATOM 252 CG2 ILE A 15 -17.211 9.211 -4.271 1.00 1.00 C ATOM 253 CD1 ILE A 15 -15.548 9.363 -1.655 1.00 1.00 C ATOM 0 H ILE A 15 -15.536 5.829 -3.029 1.00 1.00 H new ATOM 0 HA ILE A 15 -18.263 6.670 -3.467 1.00 1.00 H new ATOM 0 HB ILE A 15 -15.503 7.935 -3.940 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -17.515 8.459 -1.673 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -16.205 7.305 -1.521 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -16.675 10.128 -4.025 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -17.196 9.060 -5.350 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -18.243 9.292 -3.931 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -15.548 9.505 -0.574 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -14.541 9.111 -1.988 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -15.871 10.283 -2.142 1.00 1.00 H new ATOM 265 N VAL A 16 -16.310 6.370 -6.103 1.00 1.00 N ATOM 266 CA VAL A 16 -16.356 6.273 -7.564 1.00 1.00 C ATOM 267 C VAL A 16 -17.258 5.118 -8.001 1.00 1.00 C ATOM 268 O VAL A 16 -17.900 5.177 -9.036 1.00 1.00 O ATOM 269 CB VAL A 16 -14.900 6.116 -8.124 1.00 1.00 C ATOM 270 CG1 VAL A 16 -14.459 4.613 -8.208 1.00 1.00 C ATOM 271 CG2 VAL A 16 -14.787 6.774 -9.520 1.00 1.00 C ATOM 0 H VAL A 16 -15.374 6.318 -5.701 1.00 1.00 H new ATOM 0 HA VAL A 16 -16.785 7.187 -7.974 1.00 1.00 H new ATOM 0 HB VAL A 16 -14.231 6.620 -7.427 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -13.444 4.553 -8.601 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -14.490 4.169 -7.213 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -15.136 4.071 -8.868 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -13.771 6.657 -9.896 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -15.485 6.294 -10.206 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -15.025 7.835 -9.443 1.00 1.00 H new ATOM 281 N ARG A 17 -17.313 4.075 -7.188 1.00 1.00 N ATOM 282 CA ARG A 17 -18.146 2.928 -7.481 1.00 1.00 C ATOM 283 C ARG A 17 -19.600 3.360 -7.437 1.00 1.00 C ATOM 284 O ARG A 17 -20.423 2.921 -8.241 1.00 1.00 O ATOM 285 CB ARG A 17 -17.845 1.845 -6.450 1.00 1.00 C ATOM 286 CG ARG A 17 -18.599 0.550 -6.784 1.00 1.00 C ATOM 287 CD ARG A 17 -18.170 -0.558 -5.813 1.00 1.00 C ATOM 288 NE ARG A 17 -18.574 -0.219 -4.447 1.00 1.00 N ATOM 289 CZ ARG A 17 -18.237 -0.983 -3.404 1.00 1.00 C ATOM 290 NH1 ARG A 17 -17.540 -2.076 -3.581 1.00 1.00 N ATOM 291 NH2 ARG A 17 -18.608 -0.639 -2.202 1.00 1.00 N ATOM 0 H ARG A 17 -16.787 4.003 -6.317 1.00 1.00 H new ATOM 0 HA ARG A 17 -17.943 2.526 -8.474 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -16.773 1.650 -6.423 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -18.131 2.192 -5.457 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -19.674 0.714 -6.713 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -18.390 0.249 -7.811 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -18.621 -1.505 -6.109 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -17.089 -0.692 -5.858 1.00 1.00 H new ATOM 0 HE ARG A 17 -19.127 0.623 -4.287 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -17.250 -2.350 -4.520 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -17.286 -2.654 -2.780 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -19.154 0.211 -2.060 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -18.352 -1.220 -1.404 1.00 1.00 H new ATOM 305 N ALA A 18 -19.893 4.257 -6.497 1.00 1.00 N ATOM 306 CA ALA A 18 -21.244 4.793 -6.353 1.00 1.00 C ATOM 307 C ALA A 18 -21.622 5.555 -7.624 1.00 1.00 C ATOM 308 O ALA A 18 -22.752 5.471 -8.104 1.00 1.00 O ATOM 309 CB ALA A 18 -21.321 5.733 -5.129 1.00 1.00 C ATOM 0 H ALA A 18 -19.217 4.626 -5.828 1.00 1.00 H new ATOM 0 HA ALA A 18 -21.943 3.970 -6.200 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -22.334 6.125 -5.034 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -21.061 5.178 -4.227 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -20.623 6.560 -5.261 1.00 1.00 H new ATOM 315 N MET A 19 -20.647 6.297 -8.163 1.00 1.00 N ATOM 316 CA MET A 19 -20.870 7.073 -9.387 1.00 1.00 C ATOM 317 C MET A 19 -21.250 6.136 -10.532 1.00 1.00 C ATOM 318 O MET A 19 -22.211 6.372 -11.265 1.00 1.00 O ATOM 319 CB MET A 19 -19.577 7.822 -9.783 1.00 1.00 C ATOM 320 CG MET A 19 -19.074 8.702 -8.630 1.00 1.00 C ATOM 321 SD MET A 19 -20.190 10.093 -8.361 1.00 1.00 S ATOM 322 CE MET A 19 -19.260 10.787 -6.976 1.00 1.00 C ATOM 0 H MET A 19 -19.707 6.376 -7.776 1.00 1.00 H new ATOM 0 HA MET A 19 -21.672 7.787 -9.202 1.00 1.00 H new ATOM 0 HB2 MET A 19 -18.806 7.103 -10.059 1.00 1.00 H new ATOM 0 HB3 MET A 19 -19.765 8.440 -10.661 1.00 1.00 H new ATOM 0 HG2 MET A 19 -18.997 8.109 -7.719 1.00 1.00 H new ATOM 0 HG3 MET A 19 -18.073 9.070 -8.856 1.00 1.00 H new ATOM 0 HE1 MET A 19 -19.760 11.686 -6.616 1.00 1.00 H new ATOM 0 HE2 MET A 19 -19.206 10.055 -6.171 1.00 1.00 H new ATOM 0 HE3 MET A 19 -18.252 11.040 -7.305 1.00 1.00 H new ATOM 332 N LEU A 20 -20.473 5.066 -10.654 1.00 1.00 N ATOM 333 CA LEU A 20 -20.689 4.059 -11.683 1.00 1.00 C ATOM 334 C LEU A 20 -22.010 3.340 -11.439 1.00 1.00 C ATOM 335 O LEU A 20 -22.754 3.054 -12.373 1.00 1.00 O ATOM 336 CB LEU A 20 -19.525 3.055 -11.654 1.00 1.00 C ATOM 337 CG LEU A 20 -18.178 3.738 -12.032 1.00 1.00 C ATOM 338 CD1 LEU A 20 -17.040 2.712 -11.888 1.00 1.00 C ATOM 339 CD2 LEU A 20 -18.202 4.308 -13.484 1.00 1.00 C ATOM 0 H LEU A 20 -19.678 4.873 -10.044 1.00 1.00 H new ATOM 0 HA LEU A 20 -20.731 4.538 -12.661 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -19.446 2.616 -10.660 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -19.729 2.239 -12.348 1.00 1.00 H new ATOM 0 HG LEU A 20 -18.018 4.579 -11.357 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -16.092 3.181 -12.151 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -16.997 2.359 -10.858 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -17.224 1.869 -12.553 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -17.243 4.776 -13.707 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -18.383 3.498 -14.190 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -18.996 5.049 -13.571 1.00 1.00 H new ATOM 351 N GLY A 21 -22.293 3.050 -10.175 1.00 1.00 N ATOM 352 CA GLY A 21 -23.532 2.364 -9.814 1.00 1.00 C ATOM 353 C GLY A 21 -24.747 3.160 -10.284 1.00 1.00 C ATOM 354 O GLY A 21 -25.812 2.599 -10.543 1.00 1.00 O ATOM 0 H GLY A 21 -21.687 3.276 -9.386 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -23.547 1.370 -10.262 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -23.576 2.228 -8.733 1.00 1.00 H new ATOM 358 N SER A 22 -24.572 4.480 -10.397 1.00 1.00 N ATOM 359 CA SER A 22 -25.646 5.378 -10.851 1.00 1.00 C ATOM 360 C SER A 22 -25.645 5.479 -12.376 1.00 1.00 C ATOM 361 O SER A 22 -26.696 5.460 -13.017 1.00 1.00 O ATOM 362 CB SER A 22 -25.430 6.775 -10.256 1.00 1.00 C ATOM 363 OG SER A 22 -25.444 6.687 -8.838 1.00 1.00 O ATOM 0 H SER A 22 -23.695 4.954 -10.180 1.00 1.00 H new ATOM 0 HA SER A 22 -26.603 4.975 -10.520 1.00 1.00 H new ATOM 0 HB2 SER A 22 -24.480 7.186 -10.597 1.00 1.00 H new ATOM 0 HB3 SER A 22 -26.212 7.454 -10.598 1.00 1.00 H new ATOM 0 HG SER A 22 -24.588 6.328 -8.524 1.00 1.00 H new ATOM 369 N PHE A 23 -24.448 5.607 -12.938 1.00 1.00 N ATOM 370 CA PHE A 23 -24.267 5.740 -14.379 1.00 1.00 C ATOM 371 C PHE A 23 -24.668 4.455 -15.108 1.00 1.00 C ATOM 372 O PHE A 23 -25.423 4.482 -16.080 1.00 1.00 O ATOM 373 CB PHE A 23 -22.780 6.078 -14.641 1.00 1.00 C ATOM 374 CG PHE A 23 -22.607 6.685 -16.029 1.00 1.00 C ATOM 375 CD1 PHE A 23 -23.105 7.973 -16.267 1.00 1.00 C ATOM 376 CD2 PHE A 23 -21.963 5.982 -17.061 1.00 1.00 C ATOM 377 CE1 PHE A 23 -22.961 8.558 -17.530 1.00 1.00 C ATOM 378 CE2 PHE A 23 -21.820 6.569 -18.324 1.00 1.00 C ATOM 379 CZ PHE A 23 -22.318 7.857 -18.558 1.00 1.00 C ATOM 0 H PHE A 23 -23.577 5.621 -12.408 1.00 1.00 H new ATOM 0 HA PHE A 23 -24.908 6.534 -14.761 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -22.421 6.776 -13.885 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -22.175 5.175 -14.554 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -23.600 8.515 -15.475 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -21.578 4.989 -16.880 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -23.346 9.551 -17.712 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -21.326 6.029 -19.118 1.00 1.00 H new ATOM 0 HZ PHE A 23 -22.206 8.310 -19.532 1.00 1.00 H new ATOM 389 N ARG A 24 -24.151 3.335 -14.612 1.00 1.00 N ATOM 390 CA ARG A 24 -24.428 2.015 -15.175 1.00 1.00 C ATOM 391 C ARG A 24 -24.252 1.994 -16.700 1.00 1.00 C ATOM 392 O ARG A 24 -24.983 1.300 -17.407 1.00 1.00 O ATOM 393 CB ARG A 24 -25.852 1.559 -14.781 1.00 1.00 C ATOM 394 CG ARG A 24 -26.117 1.885 -13.293 1.00 1.00 C ATOM 395 CD ARG A 24 -27.454 1.272 -12.840 1.00 1.00 C ATOM 396 NE ARG A 24 -27.370 -0.188 -12.863 1.00 1.00 N ATOM 397 CZ ARG A 24 -28.419 -0.958 -12.558 1.00 1.00 C ATOM 398 NH1 ARG A 24 -29.564 -0.418 -12.234 1.00 1.00 N ATOM 399 NH2 ARG A 24 -28.299 -2.256 -12.585 1.00 1.00 N ATOM 0 H ARG A 24 -23.526 3.316 -13.806 1.00 1.00 H new ATOM 0 HA ARG A 24 -23.703 1.316 -14.759 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -26.590 2.059 -15.409 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -25.961 0.488 -14.952 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -25.305 1.497 -12.679 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -26.137 2.965 -13.149 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -27.698 1.614 -11.834 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -28.258 1.608 -13.495 1.00 1.00 H new ATOM 0 HE ARG A 24 -26.487 -0.630 -13.119 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -29.661 0.597 -12.213 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -30.360 -1.012 -12.002 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -27.407 -2.681 -12.838 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -29.097 -2.847 -12.353 1.00 1.00 H new