USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 22 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 25 GLN : amide:sc=-0.00435 X(o=-0.0043,f=0) USER MOD Single : A 12 CYS SG : rot 180:sc= -0.387 USER MOD Single : A 14 THR OG1 : rot 79:sc= 0.00828 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -154:sc= -1.67 (180deg=-2.12) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 136:sc= -0.483 USER MOD Single : A 34 ASN : amide:sc=0.000174 X(o=0.00017,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.71 K(o=-0.71,f=-3.1!) USER MOD Single : A 36 SER OG : rot 110:sc= -1.8 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.767 -3.499 -2.482 1.00 0.00 N ATOM 81 CA PRO A 9 -11.110 -4.787 -1.904 1.00 0.00 C ATOM 82 C PRO A 9 -10.698 -4.854 -0.432 1.00 0.00 C ATOM 83 O PRO A 9 -9.824 -4.109 0.007 1.00 0.00 O ATOM 84 CB PRO A 9 -10.392 -5.810 -2.768 1.00 0.00 C ATOM 85 CG PRO A 9 -9.307 -5.044 -3.507 1.00 0.00 C ATOM 86 CD PRO A 9 -9.602 -3.560 -3.360 1.00 0.00 C ATOM 0 HA PRO A 9 -12.184 -4.973 -1.899 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.962 -6.604 -2.157 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.081 -6.283 -3.467 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.325 -5.281 -3.096 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.289 -5.327 -4.559 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.753 -3.028 -2.930 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.810 -3.100 -4.326 1.00 0.00 H new ATOM 94 N GLU A 10 -11.349 -5.755 0.291 1.00 0.00 N ATOM 95 CA GLU A 10 -11.061 -5.929 1.705 1.00 0.00 C ATOM 96 C GLU A 10 -9.962 -6.975 1.898 1.00 0.00 C ATOM 97 O GLU A 10 -8.886 -6.664 2.405 1.00 0.00 O ATOM 98 CB GLU A 10 -12.325 -6.311 2.478 1.00 0.00 C ATOM 99 CG GLU A 10 -13.191 -5.081 2.757 1.00 0.00 C ATOM 100 CD GLU A 10 -13.280 -4.803 4.259 1.00 0.00 C ATOM 101 OE1 GLU A 10 -12.253 -5.020 4.938 1.00 0.00 O ATOM 102 OE2 GLU A 10 -14.372 -4.379 4.694 1.00 0.00 O ATOM 0 H GLU A 10 -12.074 -6.371 -0.076 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.704 -4.979 2.103 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.898 -7.041 1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.050 -6.787 3.419 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.772 -4.213 2.247 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.191 -5.236 2.352 1.00 0.00 H new ATOM 109 N ASP A 11 -10.271 -8.195 1.483 1.00 0.00 N ATOM 110 CA ASP A 11 -9.323 -9.289 1.605 1.00 0.00 C ATOM 111 C ASP A 11 -7.922 -8.786 1.252 1.00 0.00 C ATOM 112 O ASP A 11 -6.987 -8.939 2.038 1.00 0.00 O ATOM 113 CB ASP A 11 -9.671 -10.429 0.645 1.00 0.00 C ATOM 114 CG ASP A 11 -10.430 -11.597 1.276 1.00 0.00 C ATOM 115 OD1 ASP A 11 -9.749 -12.463 1.868 1.00 0.00 O ATOM 116 OD2 ASP A 11 -11.674 -11.599 1.154 1.00 0.00 O ATOM 0 H ASP A 11 -11.164 -8.450 1.062 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.362 -9.656 2.631 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.269 -10.026 -0.172 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.748 -10.809 0.207 1.00 0.00 H new ATOM 121 N CYS A 12 -7.820 -8.194 0.071 1.00 0.00 N ATOM 122 CA CYS A 12 -6.549 -7.667 -0.395 1.00 0.00 C ATOM 123 C CYS A 12 -5.935 -6.829 0.729 1.00 0.00 C ATOM 124 O CYS A 12 -4.880 -7.172 1.259 1.00 0.00 O ATOM 125 CB CYS A 12 -6.709 -6.861 -1.685 1.00 0.00 C ATOM 126 SG CYS A 12 -7.444 -7.911 -2.992 1.00 0.00 S ATOM 0 H CYS A 12 -8.597 -8.068 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.879 -8.491 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.343 -5.993 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.739 -6.485 -2.011 1.00 0.00 H new ATOM 0 HG CYS A 12 -7.578 -7.216 -4.083 1.00 0.00 H new ATOM 132 N VAL A 13 -6.624 -5.746 1.059 1.00 0.00 N ATOM 133 CA VAL A 13 -6.160 -4.856 2.110 1.00 0.00 C ATOM 134 C VAL A 13 -5.803 -5.680 3.349 1.00 0.00 C ATOM 135 O VAL A 13 -4.693 -5.576 3.869 1.00 0.00 O ATOM 136 CB VAL A 13 -7.213 -3.782 2.389 1.00 0.00 C ATOM 137 CG1 VAL A 13 -6.811 -2.918 3.586 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.460 -2.921 1.149 1.00 0.00 C ATOM 0 H VAL A 13 -7.499 -5.465 0.617 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.257 -4.333 1.796 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.147 -4.285 2.638 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.577 -2.163 3.763 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.710 -3.546 4.471 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.859 -2.429 3.378 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.213 -2.166 1.375 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.531 -2.432 0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.812 -3.551 0.333 1.00 0.00 H new ATOM 148 N THR A 14 -6.765 -6.480 3.786 1.00 0.00 N ATOM 149 CA THR A 14 -6.566 -7.321 4.954 1.00 0.00 C ATOM 150 C THR A 14 -5.187 -7.982 4.906 1.00 0.00 C ATOM 151 O THR A 14 -4.348 -7.740 5.772 1.00 0.00 O ATOM 152 CB THR A 14 -7.719 -8.324 5.016 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.829 -7.550 5.463 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.527 -9.370 6.116 1.00 0.00 C ATOM 0 H THR A 14 -7.684 -6.563 3.352 1.00 0.00 H new ATOM 0 HA THR A 14 -6.578 -6.733 5.872 1.00 0.00 H new ATOM 0 HB THR A 14 -7.817 -8.824 4.053 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.188 -7.030 4.714 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.373 -10.057 6.117 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.608 -9.927 5.932 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.463 -8.873 7.084 1.00 0.00 H new ATOM 162 N THR A 15 -4.995 -8.805 3.885 1.00 0.00 N ATOM 163 CA THR A 15 -3.733 -9.503 3.714 1.00 0.00 C ATOM 164 C THR A 15 -2.563 -8.589 4.084 1.00 0.00 C ATOM 165 O THR A 15 -1.742 -8.937 4.930 1.00 0.00 O ATOM 166 CB THR A 15 -3.669 -10.019 2.274 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.465 -11.201 2.294 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.274 -10.514 1.891 1.00 0.00 C ATOM 0 H THR A 15 -5.693 -9.004 3.168 1.00 0.00 H new ATOM 0 HA THR A 15 -3.661 -10.359 4.385 1.00 0.00 H new ATOM 0 HB THR A 15 -3.972 -9.226 1.590 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.480 -11.600 1.399 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.284 -10.869 0.860 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.559 -9.697 1.986 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.983 -11.330 2.553 1.00 0.00 H new ATOM 176 N ILE A 16 -2.525 -7.436 3.431 1.00 0.00 N ATOM 177 CA ILE A 16 -1.470 -6.469 3.681 1.00 0.00 C ATOM 178 C ILE A 16 -1.389 -6.185 5.182 1.00 0.00 C ATOM 179 O ILE A 16 -0.428 -6.579 5.841 1.00 0.00 O ATOM 180 CB ILE A 16 -1.679 -5.216 2.828 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.495 -5.527 1.342 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.767 -4.079 3.293 1.00 0.00 C ATOM 183 CD1 ILE A 16 -2.101 -4.424 0.471 1.00 0.00 C ATOM 0 H ILE A 16 -3.208 -7.150 2.729 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.503 -6.874 3.381 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.707 -4.880 2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.433 -5.631 1.117 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.965 -6.481 1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.935 -3.200 2.671 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.990 -3.836 4.332 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.274 -4.390 3.208 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.956 -4.670 -0.581 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.167 -4.340 0.680 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.612 -3.476 0.692 1.00 0.00 H new ATOM 195 N VAL A 17 -2.411 -5.504 5.679 1.00 0.00 N ATOM 196 CA VAL A 17 -2.468 -5.163 7.090 1.00 0.00 C ATOM 197 C VAL A 17 -2.061 -6.381 7.922 1.00 0.00 C ATOM 198 O VAL A 17 -1.352 -6.249 8.917 1.00 0.00 O ATOM 199 CB VAL A 17 -3.858 -4.634 7.445 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.954 -4.301 8.935 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.218 -3.418 6.588 1.00 0.00 C ATOM 0 H VAL A 17 -3.206 -5.179 5.129 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.763 -4.364 7.318 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.580 -5.421 7.230 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.953 -3.927 9.161 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.762 -5.199 9.522 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.216 -3.539 9.186 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.211 -3.062 6.861 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.489 -2.625 6.757 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.210 -3.700 5.535 1.00 0.00 H new ATOM 211 N SER A 18 -2.529 -7.540 7.482 1.00 0.00 N ATOM 212 CA SER A 18 -2.223 -8.781 8.173 1.00 0.00 C ATOM 213 C SER A 18 -0.709 -8.934 8.329 1.00 0.00 C ATOM 214 O SER A 18 -0.224 -9.286 9.403 1.00 0.00 O ATOM 215 CB SER A 18 -2.805 -9.985 7.428 1.00 0.00 C ATOM 216 OG SER A 18 -3.387 -10.933 8.318 1.00 0.00 O ATOM 0 H SER A 18 -3.118 -7.646 6.656 1.00 0.00 H new ATOM 0 HA SER A 18 -2.681 -8.744 9.161 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.559 -9.643 6.719 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.018 -10.468 6.848 1.00 0.00 H new ATOM 0 HG SER A 18 -3.748 -11.685 7.804 1.00 0.00 H new ATOM 222 N MET A 19 -0.004 -8.663 7.240 1.00 0.00 N ATOM 223 CA MET A 19 1.445 -8.766 7.242 1.00 0.00 C ATOM 224 C MET A 19 2.060 -7.827 8.283 1.00 0.00 C ATOM 225 O MET A 19 3.222 -7.983 8.655 1.00 0.00 O ATOM 226 CB MET A 19 1.984 -8.413 5.855 1.00 0.00 C ATOM 227 CG MET A 19 1.151 -9.078 4.757 1.00 0.00 C ATOM 228 SD MET A 19 2.216 -9.651 3.445 1.00 0.00 S ATOM 229 CE MET A 19 1.464 -8.825 2.052 1.00 0.00 C ATOM 0 H MET A 19 -0.410 -8.372 6.350 1.00 0.00 H new ATOM 0 HA MET A 19 1.717 -9.790 7.497 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.972 -7.331 5.721 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.023 -8.733 5.772 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.589 -9.915 5.172 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.423 -8.370 4.362 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.669 -9.388 1.141 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.387 -8.762 2.205 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.877 -7.821 1.958 1.00 0.00 H new ATOM 239 N GLY A 20 1.253 -6.873 8.723 1.00 0.00 N ATOM 240 CA GLY A 20 1.703 -5.910 9.713 1.00 0.00 C ATOM 241 C GLY A 20 1.854 -4.518 9.095 1.00 0.00 C ATOM 242 O GLY A 20 2.463 -3.632 9.693 1.00 0.00 O ATOM 0 H GLY A 20 0.290 -6.746 8.412 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.991 -5.871 10.537 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.657 -6.232 10.131 1.00 0.00 H new ATOM 246 N PHE A 21 1.288 -4.369 7.906 1.00 0.00 N ATOM 247 CA PHE A 21 1.352 -3.101 7.201 1.00 0.00 C ATOM 248 C PHE A 21 0.260 -2.146 7.690 1.00 0.00 C ATOM 249 O PHE A 21 -0.688 -2.568 8.350 1.00 0.00 O ATOM 250 CB PHE A 21 1.122 -3.401 5.718 1.00 0.00 C ATOM 251 CG PHE A 21 2.312 -4.071 5.028 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.499 -3.414 4.928 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.183 -5.324 4.515 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.603 -4.036 4.287 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.287 -5.946 3.874 1.00 0.00 C ATOM 256 CZ PHE A 21 4.474 -5.289 3.774 1.00 0.00 C ATOM 0 H PHE A 21 0.783 -5.106 7.414 1.00 0.00 H new ATOM 0 HA PHE A 21 2.318 -2.627 7.376 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.248 -4.045 5.619 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.892 -2.470 5.201 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.602 -2.419 5.336 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.241 -5.846 4.595 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.545 -3.514 4.207 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.184 -6.941 3.466 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.314 -5.762 3.287 1.00 0.00 H new ATOM 266 N SER A 22 0.431 -0.878 7.347 1.00 0.00 N ATOM 267 CA SER A 22 -0.527 0.140 7.743 1.00 0.00 C ATOM 268 C SER A 22 -1.687 0.183 6.747 1.00 0.00 C ATOM 269 O SER A 22 -1.480 0.050 5.541 1.00 0.00 O ATOM 270 CB SER A 22 0.138 1.514 7.843 1.00 0.00 C ATOM 271 OG SER A 22 1.419 1.444 8.463 1.00 0.00 O ATOM 0 H SER A 22 1.219 -0.532 6.799 1.00 0.00 H new ATOM 0 HA SER A 22 -0.913 -0.119 8.729 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.241 1.940 6.845 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.504 2.187 8.412 1.00 0.00 H new ATOM 0 HG SER A 22 1.811 2.341 8.506 1.00 0.00 H new ATOM 277 N ARG A 23 -2.883 0.369 7.286 1.00 0.00 N ATOM 278 CA ARG A 23 -4.076 0.431 6.459 1.00 0.00 C ATOM 279 C ARG A 23 -3.910 1.491 5.368 1.00 0.00 C ATOM 280 O ARG A 23 -4.414 1.327 4.258 1.00 0.00 O ATOM 281 CB ARG A 23 -5.311 0.762 7.299 1.00 0.00 C ATOM 282 CG ARG A 23 -5.060 1.981 8.187 1.00 0.00 C ATOM 283 CD ARG A 23 -6.379 2.619 8.629 1.00 0.00 C ATOM 284 NE ARG A 23 -6.390 4.056 8.274 1.00 0.00 N ATOM 285 CZ ARG A 23 -7.500 4.804 8.204 1.00 0.00 C ATOM 286 NH1 ARG A 23 -8.695 4.255 8.463 1.00 0.00 N ATOM 287 NH2 ARG A 23 -7.415 6.100 7.874 1.00 0.00 N ATOM 0 H ARG A 23 -3.051 0.479 8.286 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.214 -0.548 6.001 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.160 0.954 6.643 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.574 -0.095 7.918 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.484 1.684 9.063 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.462 2.713 7.645 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.216 2.111 8.150 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.507 2.501 9.705 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.497 4.505 8.070 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.759 3.268 8.713 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.540 4.824 8.410 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.506 6.517 7.676 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.260 6.669 7.821 1.00 0.00 H new ATOM 301 N ASP A 24 -3.203 2.554 5.722 1.00 0.00 N ATOM 302 CA ASP A 24 -2.966 3.640 4.787 1.00 0.00 C ATOM 303 C ASP A 24 -2.088 3.136 3.639 1.00 0.00 C ATOM 304 O ASP A 24 -2.340 3.449 2.477 1.00 0.00 O ATOM 305 CB ASP A 24 -2.236 4.801 5.465 1.00 0.00 C ATOM 306 CG ASP A 24 -2.590 6.190 4.928 1.00 0.00 C ATOM 307 OD1 ASP A 24 -3.138 6.241 3.805 1.00 0.00 O ATOM 308 OD2 ASP A 24 -2.304 7.168 5.651 1.00 0.00 O ATOM 0 H ASP A 24 -2.787 2.686 6.644 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.932 3.986 4.420 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.455 4.774 6.532 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.162 4.649 5.356 1.00 0.00 H new ATOM 313 N GLN A 25 -1.075 2.365 4.006 1.00 0.00 N ATOM 314 CA GLN A 25 -0.159 1.815 3.022 1.00 0.00 C ATOM 315 C GLN A 25 -0.925 0.984 1.990 1.00 0.00 C ATOM 316 O GLN A 25 -0.968 1.337 0.812 1.00 0.00 O ATOM 317 CB GLN A 25 0.933 0.982 3.695 1.00 0.00 C ATOM 318 CG GLN A 25 1.948 1.880 4.405 1.00 0.00 C ATOM 319 CD GLN A 25 3.365 1.315 4.277 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.982 1.350 3.226 1.00 0.00 O ATOM 321 NE2 GLN A 25 3.842 0.792 5.403 1.00 0.00 N ATOM 0 H GLN A 25 -0.869 2.108 4.971 1.00 0.00 H new ATOM 0 HA GLN A 25 0.328 2.642 2.505 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.482 0.298 4.414 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.442 0.371 2.949 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.913 2.883 3.979 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.683 1.972 5.458 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.272 0.795 6.249 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.778 0.388 5.421 1.00 0.00 H new ATOM 330 N ALA A 26 -1.509 -0.104 2.469 1.00 0.00 N ATOM 331 CA ALA A 26 -2.271 -0.988 1.603 1.00 0.00 C ATOM 332 C ALA A 26 -3.160 -0.150 0.681 1.00 0.00 C ATOM 333 O ALA A 26 -3.135 -0.323 -0.536 1.00 0.00 O ATOM 334 CB ALA A 26 -3.077 -1.969 2.456 1.00 0.00 C ATOM 0 H ALA A 26 -1.470 -0.394 3.446 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.604 -1.576 0.973 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.648 -2.632 1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.398 -2.560 3.070 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.760 -1.415 3.100 1.00 0.00 H new ATOM 340 N LEU A 27 -3.924 0.739 1.298 1.00 0.00 N ATOM 341 CA LEU A 27 -4.820 1.604 0.548 1.00 0.00 C ATOM 342 C LEU A 27 -4.031 2.314 -0.555 1.00 0.00 C ATOM 343 O LEU A 27 -4.296 2.114 -1.739 1.00 0.00 O ATOM 344 CB LEU A 27 -5.555 2.559 1.490 1.00 0.00 C ATOM 345 CG LEU A 27 -6.773 1.981 2.215 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.089 2.781 3.480 1.00 0.00 C ATOM 347 CD2 LEU A 27 -7.978 1.892 1.276 1.00 0.00 C ATOM 0 H LEU A 27 -3.941 0.879 2.308 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.596 1.016 0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.847 2.916 2.238 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.877 3.428 0.916 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.534 0.965 2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.958 2.349 3.976 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.233 2.748 4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.301 3.816 3.212 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.830 1.478 1.816 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.229 2.888 0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.735 1.246 0.432 1.00 0.00 H new ATOM 359 N LYS A 28 -3.078 3.129 -0.126 1.00 0.00 N ATOM 360 CA LYS A 28 -2.250 3.869 -1.062 1.00 0.00 C ATOM 361 C LYS A 28 -1.677 2.905 -2.103 1.00 0.00 C ATOM 362 O LYS A 28 -1.954 3.037 -3.294 1.00 0.00 O ATOM 363 CB LYS A 28 -1.183 4.672 -0.314 1.00 0.00 C ATOM 364 CG LYS A 28 -1.414 6.175 -0.475 1.00 0.00 C ATOM 365 CD LYS A 28 -0.801 6.688 -1.780 1.00 0.00 C ATOM 366 CE LYS A 28 -0.267 8.112 -1.613 1.00 0.00 C ATOM 367 NZ LYS A 28 -0.758 8.981 -2.706 1.00 0.00 N ATOM 0 H LYS A 28 -2.861 3.293 0.857 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.848 4.603 -1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.200 4.409 0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.195 4.410 -0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.483 6.385 -0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.976 6.706 0.370 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.008 6.027 -2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.551 6.667 -2.571 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.583 8.515 -0.651 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.823 8.100 -1.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.386 9.944 -2.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.436 8.605 -3.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.798 9.006 -2.689 1.00 0.00 H new ATOM 381 N ALA A 29 -0.890 1.958 -1.615 1.00 0.00 N ATOM 382 CA ALA A 29 -0.276 0.972 -2.489 1.00 0.00 C ATOM 383 C ALA A 29 -1.292 0.530 -3.545 1.00 0.00 C ATOM 384 O ALA A 29 -1.064 0.705 -4.741 1.00 0.00 O ATOM 385 CB ALA A 29 0.242 -0.200 -1.652 1.00 0.00 C ATOM 0 H ALA A 29 -0.663 1.852 -0.626 1.00 0.00 H new ATOM 0 HA ALA A 29 0.578 1.402 -3.012 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.702 -0.940 -2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.981 0.162 -0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.588 -0.658 -1.115 1.00 0.00 H new ATOM 391 N LEU A 30 -2.390 -0.034 -3.065 1.00 0.00 N ATOM 392 CA LEU A 30 -3.441 -0.502 -3.952 1.00 0.00 C ATOM 393 C LEU A 30 -3.708 0.559 -5.022 1.00 0.00 C ATOM 394 O LEU A 30 -3.427 0.342 -6.200 1.00 0.00 O ATOM 395 CB LEU A 30 -4.684 -0.894 -3.151 1.00 0.00 C ATOM 396 CG LEU A 30 -4.587 -2.201 -2.360 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.734 -2.318 -1.354 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.523 -3.407 -3.300 1.00 0.00 C ATOM 0 H LEU A 30 -2.575 -0.178 -2.072 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.127 -1.408 -4.471 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.913 -0.087 -2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.526 -0.970 -3.839 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.658 -2.188 -1.790 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.642 -3.255 -0.805 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.692 -1.482 -0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.686 -2.300 -1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.455 -4.323 -2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.422 -3.437 -3.915 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.647 -3.322 -3.942 1.00 0.00 H new ATOM 410 N ARG A 31 -4.248 1.682 -4.574 1.00 0.00 N ATOM 411 CA ARG A 31 -4.557 2.777 -5.479 1.00 0.00 C ATOM 412 C ARG A 31 -3.384 3.027 -6.429 1.00 0.00 C ATOM 413 O ARG A 31 -3.586 3.311 -7.609 1.00 0.00 O ATOM 414 CB ARG A 31 -4.861 4.061 -4.705 1.00 0.00 C ATOM 415 CG ARG A 31 -6.069 4.788 -5.301 1.00 0.00 C ATOM 416 CD ARG A 31 -5.959 6.299 -5.089 1.00 0.00 C ATOM 417 NE ARG A 31 -7.121 6.981 -5.702 1.00 0.00 N ATOM 418 CZ ARG A 31 -8.361 6.953 -5.196 1.00 0.00 C ATOM 419 NH1 ARG A 31 -8.609 6.276 -4.067 1.00 0.00 N ATOM 420 NH2 ARG A 31 -9.354 7.602 -5.820 1.00 0.00 N ATOM 0 H ARG A 31 -4.480 1.858 -3.596 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.440 2.495 -6.053 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.055 3.822 -3.659 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.991 4.717 -4.726 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.139 4.571 -6.367 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.985 4.418 -4.839 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.916 6.523 -4.023 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.034 6.670 -5.530 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.968 7.505 -6.564 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.854 5.782 -3.592 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.553 6.255 -3.682 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.165 8.117 -6.680 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.298 7.581 -5.435 1.00 0.00 H new ATOM 434 N ALA A 32 -2.184 2.913 -5.879 1.00 0.00 N ATOM 435 CA ALA A 32 -0.979 3.123 -6.663 1.00 0.00 C ATOM 436 C ALA A 32 -0.852 2.009 -7.705 1.00 0.00 C ATOM 437 O ALA A 32 -0.589 2.277 -8.876 1.00 0.00 O ATOM 438 CB ALA A 32 0.232 3.189 -5.730 1.00 0.00 C ATOM 0 H ALA A 32 -2.021 2.678 -4.900 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.030 4.071 -7.199 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.136 3.347 -6.318 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.107 4.014 -5.029 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.317 2.253 -5.177 1.00 0.00 H new ATOM 444 N THR A 33 -1.046 0.783 -7.241 1.00 0.00 N ATOM 445 CA THR A 33 -0.957 -0.372 -8.117 1.00 0.00 C ATOM 446 C THR A 33 -2.329 -0.699 -8.710 1.00 0.00 C ATOM 447 O THR A 33 -2.643 -1.863 -8.952 1.00 0.00 O ATOM 448 CB THR A 33 -0.349 -1.526 -7.318 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.011 -1.462 -6.058 1.00 0.00 O ATOM 450 CG2 THR A 33 1.124 -1.291 -6.978 1.00 0.00 C ATOM 0 H THR A 33 -1.265 0.565 -6.269 1.00 0.00 H new ATOM 0 HA THR A 33 -0.309 -0.172 -8.970 1.00 0.00 H new ATOM 0 HB THR A 33 -0.447 -2.452 -7.885 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.278 -2.364 -5.783 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.506 -2.140 -6.411 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.697 -1.182 -7.899 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.220 -0.384 -6.382 1.00 0.00 H new ATOM 458 N ASN A 34 -3.110 0.350 -8.925 1.00 0.00 N ATOM 459 CA ASN A 34 -4.442 0.188 -9.484 1.00 0.00 C ATOM 460 C ASN A 34 -5.124 -1.013 -8.827 1.00 0.00 C ATOM 461 O ASN A 34 -5.367 -2.027 -9.479 1.00 0.00 O ATOM 462 CB ASN A 34 -4.379 -0.069 -10.991 1.00 0.00 C ATOM 463 CG ASN A 34 -5.656 0.410 -11.683 1.00 0.00 C ATOM 464 OD1 ASN A 34 -5.819 1.576 -12.005 1.00 0.00 O ATOM 465 ND2 ASN A 34 -6.552 -0.551 -11.892 1.00 0.00 N ATOM 0 H ASN A 34 -2.846 1.314 -8.722 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.000 1.106 -9.298 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.517 0.445 -11.415 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.238 -1.134 -11.176 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -7.438 -0.332 -12.347 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -6.353 -1.507 -11.598 1.00 0.00 H new ATOM 472 N ASN A 35 -5.415 -0.859 -7.543 1.00 0.00 N ATOM 473 CA ASN A 35 -6.065 -1.919 -6.791 1.00 0.00 C ATOM 474 C ASN A 35 -5.433 -3.262 -7.161 1.00 0.00 C ATOM 475 O ASN A 35 -5.992 -4.017 -7.954 1.00 0.00 O ATOM 476 CB ASN A 35 -7.557 -1.992 -7.119 1.00 0.00 C ATOM 477 CG ASN A 35 -8.230 -0.632 -6.917 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.747 0.399 -7.354 1.00 0.00 O ATOM 479 ND2 ASN A 35 -9.369 -0.689 -6.232 1.00 0.00 N ATOM 0 H ASN A 35 -5.213 -0.016 -7.005 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.940 -1.705 -5.730 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.691 -2.318 -8.150 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.037 -2.737 -6.484 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.894 0.165 -6.044 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.717 -1.587 -5.895 1.00 0.00 H new ATOM 486 N SER A 36 -4.276 -3.519 -6.568 1.00 0.00 N ATOM 487 CA SER A 36 -3.563 -4.759 -6.826 1.00 0.00 C ATOM 488 C SER A 36 -2.734 -5.150 -5.600 1.00 0.00 C ATOM 489 O SER A 36 -1.777 -4.463 -5.249 1.00 0.00 O ATOM 490 CB SER A 36 -2.662 -4.630 -8.056 1.00 0.00 C ATOM 491 OG SER A 36 -1.891 -5.808 -8.278 1.00 0.00 O ATOM 0 H SER A 36 -3.815 -2.890 -5.910 1.00 0.00 H new ATOM 0 HA SER A 36 -4.296 -5.540 -7.026 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.274 -4.426 -8.934 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.994 -3.778 -7.929 1.00 0.00 H new ATOM 0 HG SER A 36 -2.218 -6.266 -9.080 1.00 0.00 H new ATOM 497 N LEU A 37 -3.134 -6.252 -4.983 1.00 0.00 N ATOM 498 CA LEU A 37 -2.440 -6.743 -3.804 1.00 0.00 C ATOM 499 C LEU A 37 -1.011 -7.136 -4.185 1.00 0.00 C ATOM 500 O LEU A 37 -0.053 -6.488 -3.767 1.00 0.00 O ATOM 501 CB LEU A 37 -3.235 -7.874 -3.148 1.00 0.00 C ATOM 502 CG LEU A 37 -2.468 -8.737 -2.143 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.188 -7.961 -0.855 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.205 -10.050 -1.873 1.00 0.00 C ATOM 0 H LEU A 37 -3.929 -6.819 -5.277 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.365 -5.958 -3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.096 -7.439 -2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.622 -8.523 -3.934 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.503 -8.994 -2.580 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.642 -8.597 -0.158 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.591 -7.078 -1.084 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.131 -7.654 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.639 -10.644 -1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.193 -9.836 -1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.309 -10.607 -2.804 1.00 0.00 H new ATOM 516 N GLU A 38 -0.914 -8.196 -4.975 1.00 0.00 N ATOM 517 CA GLU A 38 0.382 -8.683 -5.417 1.00 0.00 C ATOM 518 C GLU A 38 1.312 -7.509 -5.730 1.00 0.00 C ATOM 519 O GLU A 38 2.416 -7.426 -5.195 1.00 0.00 O ATOM 520 CB GLU A 38 0.237 -9.606 -6.628 1.00 0.00 C ATOM 521 CG GLU A 38 0.518 -11.060 -6.246 1.00 0.00 C ATOM 522 CD GLU A 38 0.142 -12.009 -7.386 1.00 0.00 C ATOM 523 OE1 GLU A 38 -0.857 -11.703 -8.073 1.00 0.00 O ATOM 524 OE2 GLU A 38 0.861 -13.019 -7.545 1.00 0.00 O ATOM 0 H GLU A 38 -1.711 -8.731 -5.320 1.00 0.00 H new ATOM 0 HA GLU A 38 0.824 -9.266 -4.609 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.770 -9.522 -7.035 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.926 -9.293 -7.413 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.574 -11.178 -6.003 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.046 -11.320 -5.350 1.00 0.00 H new ATOM 531 N ARG A 39 0.831 -6.629 -6.597 1.00 0.00 N ATOM 532 CA ARG A 39 1.605 -5.464 -6.988 1.00 0.00 C ATOM 533 C ARG A 39 1.808 -4.535 -5.789 1.00 0.00 C ATOM 534 O ARG A 39 2.908 -4.030 -5.571 1.00 0.00 O ATOM 535 CB ARG A 39 0.908 -4.691 -8.110 1.00 0.00 C ATOM 536 CG ARG A 39 0.889 -5.504 -9.406 1.00 0.00 C ATOM 537 CD ARG A 39 1.307 -4.644 -10.600 1.00 0.00 C ATOM 538 NE ARG A 39 2.773 -4.721 -10.791 1.00 0.00 N ATOM 539 CZ ARG A 39 3.459 -3.955 -11.649 1.00 0.00 C ATOM 540 NH1 ARG A 39 2.818 -3.050 -12.401 1.00 0.00 N ATOM 541 NH2 ARG A 39 4.788 -4.094 -11.756 1.00 0.00 N ATOM 0 H ARG A 39 -0.085 -6.700 -7.039 1.00 0.00 H new ATOM 0 HA ARG A 39 2.572 -5.814 -7.349 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.113 -4.451 -7.812 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.422 -3.744 -8.278 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.562 -6.357 -9.314 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.111 -5.904 -9.574 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.796 -4.985 -11.501 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.007 -3.609 -10.436 1.00 0.00 H new ATOM 0 HE ARG A 39 3.293 -5.400 -10.235 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.807 -2.944 -12.320 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.341 -2.467 -13.054 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.276 -4.783 -11.184 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.311 -3.511 -12.409 1.00 0.00 H new ATOM 555 N ALA A 40 0.731 -4.339 -5.043 1.00 0.00 N ATOM 556 CA ALA A 40 0.778 -3.480 -3.872 1.00 0.00 C ATOM 557 C ALA A 40 1.949 -3.901 -2.983 1.00 0.00 C ATOM 558 O ALA A 40 2.760 -3.067 -2.582 1.00 0.00 O ATOM 559 CB ALA A 40 -0.564 -3.543 -3.139 1.00 0.00 C ATOM 0 H ALA A 40 -0.180 -4.760 -5.227 1.00 0.00 H new ATOM 0 HA ALA A 40 0.942 -2.442 -4.163 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.529 -2.899 -2.260 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.358 -3.206 -3.805 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.761 -4.569 -2.829 1.00 0.00 H new ATOM 565 N VAL A 41 2.001 -5.195 -2.700 1.00 0.00 N ATOM 566 CA VAL A 41 3.060 -5.736 -1.866 1.00 0.00 C ATOM 567 C VAL A 41 4.416 -5.302 -2.423 1.00 0.00 C ATOM 568 O VAL A 41 5.279 -4.839 -1.678 1.00 0.00 O ATOM 569 CB VAL A 41 2.916 -7.256 -1.759 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.153 -7.879 -1.108 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.645 -7.635 -0.997 1.00 0.00 C ATOM 0 H VAL A 41 1.327 -5.884 -3.034 1.00 0.00 H new ATOM 0 HA VAL A 41 2.986 -5.343 -0.852 1.00 0.00 H new ATOM 0 HB VAL A 41 2.831 -7.656 -2.769 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.025 -8.960 -1.044 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.034 -7.653 -1.709 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.283 -7.469 -0.106 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.568 -8.721 -0.936 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.685 -7.217 0.009 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.775 -7.238 -1.520 1.00 0.00 H new ATOM 581 N ASP A 42 4.563 -5.465 -3.730 1.00 0.00 N ATOM 582 CA ASP A 42 5.800 -5.095 -4.397 1.00 0.00 C ATOM 583 C ASP A 42 6.076 -3.609 -4.162 1.00 0.00 C ATOM 584 O ASP A 42 7.164 -3.237 -3.726 1.00 0.00 O ATOM 585 CB ASP A 42 5.702 -5.325 -5.906 1.00 0.00 C ATOM 586 CG ASP A 42 6.952 -4.942 -6.701 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.978 -5.632 -6.512 1.00 0.00 O ATOM 588 OD2 ASP A 42 6.854 -3.968 -7.478 1.00 0.00 O ATOM 0 H ASP A 42 3.845 -5.849 -4.345 1.00 0.00 H new ATOM 0 HA ASP A 42 6.601 -5.712 -3.990 1.00 0.00 H new ATOM 0 HB2 ASP A 42 5.485 -6.378 -6.084 1.00 0.00 H new ATOM 0 HB3 ASP A 42 4.856 -4.755 -6.291 1.00 0.00 H new ATOM 593 N TRP A 43 5.071 -2.799 -4.461 1.00 0.00 N ATOM 594 CA TRP A 43 5.192 -1.361 -4.288 1.00 0.00 C ATOM 595 C TRP A 43 5.513 -1.087 -2.817 1.00 0.00 C ATOM 596 O TRP A 43 6.344 -0.234 -2.508 1.00 0.00 O ATOM 597 CB TRP A 43 3.929 -0.643 -4.768 1.00 0.00 C ATOM 598 CG TRP A 43 4.057 0.881 -4.808 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.467 1.648 -5.828 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.755 1.798 -3.735 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.451 2.987 -5.492 1.00 0.00 N ATOM 602 CE2 TRP A 43 4.005 3.081 -4.179 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.287 1.552 -2.433 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.815 4.217 -3.384 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.103 2.698 -1.651 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.350 3.996 -2.083 1.00 0.00 C ATOM 0 H TRP A 43 4.169 -3.111 -4.822 1.00 0.00 H new ATOM 0 HA TRP A 43 6.002 -0.966 -4.901 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.676 -1.002 -5.765 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.100 -0.911 -4.113 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.772 1.267 -6.791 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.717 3.764 -6.096 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.085 0.557 -2.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.017 5.211 -3.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.744 2.565 -0.641 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.184 4.830 -1.417 1.00 0.00 H new ATOM 617 N ILE A 44 4.838 -1.827 -1.950 1.00 0.00 N ATOM 618 CA ILE A 44 5.041 -1.675 -0.519 1.00 0.00 C ATOM 619 C ILE A 44 6.523 -1.876 -0.194 1.00 0.00 C ATOM 620 O ILE A 44 7.219 -0.925 0.161 1.00 0.00 O ATOM 621 CB ILE A 44 4.110 -2.608 0.257 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.678 -2.068 0.269 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.639 -2.860 1.670 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.701 -3.116 0.803 1.00 0.00 C ATOM 0 H ILE A 44 4.150 -2.534 -2.211 1.00 0.00 H new ATOM 0 HA ILE A 44 4.778 -0.665 -0.203 1.00 0.00 H new ATOM 0 HB ILE A 44 4.087 -3.570 -0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.629 -1.172 0.887 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.387 -1.776 -0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.958 -3.526 2.200 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.626 -3.320 1.613 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.711 -1.914 2.206 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.691 -2.706 0.801 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.735 -4.002 0.168 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.980 -3.388 1.821 1.00 0.00 H new ATOM 636 N PHE A 45 6.962 -3.119 -0.328 1.00 0.00 N ATOM 637 CA PHE A 45 8.348 -3.456 -0.053 1.00 0.00 C ATOM 638 C PHE A 45 9.288 -2.353 -0.541 1.00 0.00 C ATOM 639 O PHE A 45 10.188 -1.933 0.185 1.00 0.00 O ATOM 640 CB PHE A 45 8.654 -4.746 -0.817 1.00 0.00 C ATOM 641 CG PHE A 45 8.492 -6.018 0.017 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.282 -6.327 0.557 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.557 -6.839 0.220 1.00 0.00 C ATOM 644 CE1 PHE A 45 7.131 -7.507 1.332 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.406 -8.019 0.995 1.00 0.00 C ATOM 646 CZ PHE A 45 8.196 -8.329 1.534 1.00 0.00 C ATOM 0 H PHE A 45 6.382 -3.905 -0.623 1.00 0.00 H new ATOM 0 HA PHE A 45 8.497 -3.573 1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.997 -4.807 -1.684 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.676 -4.699 -1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.436 -5.675 0.396 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.518 -6.593 -0.208 1.00 0.00 H new ATOM 0 HE1 PHE A 45 6.171 -7.752 1.761 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.252 -8.671 1.157 1.00 0.00 H new ATOM 0 HZ PHE A 45 8.081 -9.227 2.122 1.00 0.00 H new ATOM 656 N SER A 46 9.048 -1.914 -1.768 1.00 0.00 N ATOM 657 CA SER A 46 9.862 -0.868 -2.362 1.00 0.00 C ATOM 658 C SER A 46 10.030 0.289 -1.374 1.00 0.00 C ATOM 659 O SER A 46 11.149 0.720 -1.102 1.00 0.00 O ATOM 660 CB SER A 46 9.246 -0.364 -3.668 1.00 0.00 C ATOM 661 OG SER A 46 10.183 0.366 -4.455 1.00 0.00 O ATOM 0 H SER A 46 8.301 -2.264 -2.367 1.00 0.00 H new ATOM 0 HA SER A 46 10.842 -1.287 -2.592 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.872 -1.211 -4.243 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.389 0.271 -3.443 1.00 0.00 H new ATOM 0 HG SER A 46 9.751 0.669 -5.281 1.00 0.00 H new