USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS :FLIP no HE2:sc= -4.79! C(o=-8.1!,f=-4.8!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.633 X(o=-0.63,f=-0.5) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0357 (180deg=-0.312) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -31:sc= -0.794 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N SER A 7 -0.550 0.019 -3.466 1.00 0.00 N ATOM 89 CA SER A 7 -1.696 -0.774 -3.867 1.00 0.00 C ATOM 90 C SER A 7 -2.635 -0.902 -2.675 1.00 0.00 C ATOM 91 O SER A 7 -2.236 -1.394 -1.620 1.00 0.00 O ATOM 92 CB SER A 7 -1.246 -2.156 -4.352 1.00 0.00 C ATOM 93 OG SER A 7 -2.348 -2.944 -4.779 1.00 0.00 O ATOM 0 HA SER A 7 -2.215 -0.286 -4.692 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.539 -2.042 -5.174 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.719 -2.671 -3.548 1.00 0.00 H new ATOM 0 HG SER A 7 -2.027 -3.818 -5.084 1.00 0.00 H new ATOM 99 N CYS A 8 -3.866 -0.442 -2.827 1.00 0.00 N ATOM 100 CA CYS A 8 -4.827 -0.503 -1.738 1.00 0.00 C ATOM 101 C CYS A 8 -4.953 -1.931 -1.227 1.00 0.00 C ATOM 102 O CYS A 8 -5.070 -2.870 -2.013 1.00 0.00 O ATOM 103 CB CYS A 8 -6.195 0.001 -2.191 1.00 0.00 C ATOM 104 SG CYS A 8 -6.146 1.278 -3.488 1.00 0.00 S ATOM 0 H CYS A 8 -4.222 -0.025 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.467 0.138 -0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.776 -0.846 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.724 0.401 -1.326 1.00 0.00 H new ATOM 109 N HIS A 9 -4.921 -2.090 0.087 1.00 0.00 N ATOM 110 CA HIS A 9 -5.032 -3.404 0.700 1.00 0.00 C ATOM 111 C HIS A 9 -6.396 -4.017 0.416 1.00 0.00 C ATOM 112 O HIS A 9 -7.261 -4.065 1.285 1.00 0.00 O ATOM 113 CB HIS A 9 -4.787 -3.336 2.214 1.00 0.00 C ATOM 114 CG HIS A 9 -3.380 -3.659 2.613 1.00 0.00 C ATOM 115 ND1 HIS A 9 -2.300 -3.977 1.866 1.00 0.00 N flip ATOM 116 CD2 HIS A 9 -2.958 -3.697 3.921 1.00 0.00 C flip ATOM 117 CE1 HIS A 9 -1.255 -4.205 2.727 1.00 0.00 C flip ATOM 118 NE2 HIS A 9 -1.682 -4.026 3.961 1.00 0.00 N flip ATOM 0 H HIS A 9 -4.819 -1.323 0.751 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.263 -4.039 0.260 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.035 -2.335 2.568 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.465 -4.028 2.714 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -2.267 -4.037 0.848 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.576 -3.490 4.782 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.252 -4.484 2.441 1.00 0.00 H new ATOM 127 N PHE A 10 -6.582 -4.489 -0.806 1.00 0.00 N ATOM 128 CA PHE A 10 -7.835 -5.115 -1.199 1.00 0.00 C ATOM 129 C PHE A 10 -7.897 -6.518 -0.609 1.00 0.00 C ATOM 130 O PHE A 10 -7.943 -7.513 -1.338 1.00 0.00 O ATOM 131 CB PHE A 10 -7.963 -5.179 -2.725 1.00 0.00 C ATOM 132 CG PHE A 10 -7.921 -3.836 -3.400 1.00 0.00 C ATOM 133 CD1 PHE A 10 -9.006 -2.975 -3.328 1.00 0.00 C ATOM 134 CD2 PHE A 10 -6.806 -3.441 -4.122 1.00 0.00 C ATOM 135 CE1 PHE A 10 -8.977 -1.747 -3.960 1.00 0.00 C ATOM 136 CE2 PHE A 10 -6.770 -2.213 -4.755 1.00 0.00 C ATOM 137 CZ PHE A 10 -7.858 -1.365 -4.674 1.00 0.00 C ATOM 0 H PHE A 10 -5.880 -4.451 -1.545 1.00 0.00 H new ATOM 0 HA PHE A 10 -8.663 -4.517 -0.819 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.158 -5.798 -3.121 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.900 -5.673 -2.980 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.884 -3.268 -2.771 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.954 -4.101 -4.191 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -9.829 -1.086 -3.896 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.893 -1.917 -5.312 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.833 -0.405 -5.168 1.00 0.00 H new ATOM 147 N GLY A 11 -7.859 -6.595 0.715 1.00 0.00 N ATOM 148 CA GLY A 11 -7.878 -7.878 1.384 1.00 0.00 C ATOM 149 C GLY A 11 -6.620 -8.665 1.087 1.00 0.00 C ATOM 150 O GLY A 11 -6.585 -9.891 1.230 1.00 0.00 O ATOM 0 H GLY A 11 -7.815 -5.788 1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.973 -7.730 2.460 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.751 -8.446 1.063 1.00 0.00 H new ATOM 154 N GLY A 12 -5.583 -7.946 0.674 1.00 0.00 N ATOM 155 CA GLY A 12 -4.311 -8.561 0.356 1.00 0.00 C ATOM 156 C GLY A 12 -3.372 -7.587 -0.329 1.00 0.00 C ATOM 157 O GLY A 12 -3.511 -6.372 -0.167 1.00 0.00 O ATOM 0 H GLY A 12 -5.604 -6.933 0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.847 -8.931 1.270 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.475 -9.423 -0.290 1.00 0.00 H new ATOM 161 N CYS A 13 -2.430 -8.118 -1.103 1.00 0.00 N ATOM 162 CA CYS A 13 -1.464 -7.300 -1.826 1.00 0.00 C ATOM 163 C CYS A 13 -0.416 -8.179 -2.507 1.00 0.00 C ATOM 164 O CYS A 13 -0.296 -9.367 -2.196 1.00 0.00 O ATOM 165 CB CYS A 13 -0.785 -6.296 -0.886 1.00 0.00 C ATOM 166 SG CYS A 13 -1.341 -4.576 -1.125 1.00 0.00 S ATOM 0 H CYS A 13 -2.316 -9.121 -1.246 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.003 -6.743 -2.593 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.977 -6.591 0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.294 -6.344 -1.036 1.00 0.00 H new ATOM 171 N PRO A 14 0.352 -7.607 -3.453 1.00 0.00 N ATOM 172 CA PRO A 14 1.388 -8.337 -4.186 1.00 0.00 C ATOM 173 C PRO A 14 2.220 -9.220 -3.264 1.00 0.00 C ATOM 174 O PRO A 14 2.527 -10.371 -3.587 1.00 0.00 O ATOM 175 CB PRO A 14 2.249 -7.220 -4.775 1.00 0.00 C ATOM 176 CG PRO A 14 1.316 -6.071 -4.955 1.00 0.00 C ATOM 177 CD PRO A 14 0.261 -6.198 -3.884 1.00 0.00 C ATOM 0 HA PRO A 14 0.971 -9.012 -4.934 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.071 -6.961 -4.107 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.692 -7.521 -5.724 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.847 -5.123 -4.865 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.865 -6.090 -5.947 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.450 -5.515 -3.056 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.730 -5.963 -4.271 1.00 0.00 H new ATOM 185 N SER A 15 2.567 -8.677 -2.111 1.00 0.00 N ATOM 186 CA SER A 15 3.351 -9.397 -1.123 1.00 0.00 C ATOM 187 C SER A 15 3.304 -8.655 0.207 1.00 0.00 C ATOM 188 O SER A 15 2.379 -7.874 0.448 1.00 0.00 O ATOM 189 CB SER A 15 4.794 -9.549 -1.615 1.00 0.00 C ATOM 190 OG SER A 15 5.328 -8.297 -2.019 1.00 0.00 O ATOM 0 H SER A 15 2.315 -7.728 -1.834 1.00 0.00 H new ATOM 0 HA SER A 15 2.933 -10.393 -0.978 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.410 -9.972 -0.821 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.825 -10.249 -2.450 1.00 0.00 H new ATOM 0 HG SER A 15 6.250 -8.419 -2.327 1.00 0.00 H new ATOM 196 N HIS A 16 4.288 -8.887 1.063 1.00 0.00 N ATOM 197 CA HIS A 16 4.339 -8.230 2.361 1.00 0.00 C ATOM 198 C HIS A 16 4.843 -6.799 2.223 1.00 0.00 C ATOM 199 O HIS A 16 5.763 -6.382 2.925 1.00 0.00 O ATOM 200 CB HIS A 16 5.229 -9.013 3.325 1.00 0.00 C ATOM 201 CG HIS A 16 5.258 -8.435 4.705 1.00 0.00 C ATOM 202 ND1 HIS A 16 4.147 -8.368 5.517 1.00 0.00 N ATOM 203 CD2 HIS A 16 6.274 -7.893 5.414 1.00 0.00 C ATOM 204 CE1 HIS A 16 4.478 -7.811 6.665 1.00 0.00 C ATOM 205 NE2 HIS A 16 5.763 -7.513 6.630 1.00 0.00 N ATOM 0 H HIS A 16 5.063 -9.526 0.882 1.00 0.00 H new ATOM 0 HA HIS A 16 3.327 -8.202 2.766 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.878 -10.043 3.377 1.00 0.00 H new ATOM 0 HB3 HIS A 16 6.244 -9.042 2.929 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.296 -7.780 5.085 1.00 0.00 H new ATOM 0 HE1 HIS A 16 3.810 -7.629 7.494 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.290 -7.072 7.384 1.00 0.00 H new ATOM 214 N LEU A 17 4.238 -6.055 1.312 1.00 0.00 N ATOM 215 CA LEU A 17 4.617 -4.668 1.077 1.00 0.00 C ATOM 216 C LEU A 17 4.262 -3.814 2.291 1.00 0.00 C ATOM 217 O LEU A 17 3.225 -4.026 2.919 1.00 0.00 O ATOM 218 CB LEU A 17 3.908 -4.135 -0.169 1.00 0.00 C ATOM 219 CG LEU A 17 4.096 -4.964 -1.440 1.00 0.00 C ATOM 220 CD1 LEU A 17 3.377 -4.309 -2.610 1.00 0.00 C ATOM 221 CD2 LEU A 17 5.575 -5.149 -1.748 1.00 0.00 C ATOM 0 H LEU A 17 3.478 -6.389 0.719 1.00 0.00 H new ATOM 0 HA LEU A 17 5.694 -4.619 0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.841 -4.065 0.044 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.262 -3.122 -0.361 1.00 0.00 H new ATOM 0 HG LEU A 17 3.660 -5.950 -1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.520 -4.911 -3.508 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.312 -4.236 -2.388 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.783 -3.311 -2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.686 -5.742 -2.656 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.041 -4.174 -1.891 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.058 -5.664 -0.917 1.00 0.00 H new ATOM 233 N ILE A 18 5.115 -2.857 2.620 1.00 0.00 N ATOM 234 CA ILE A 18 4.866 -1.992 3.764 1.00 0.00 C ATOM 235 C ILE A 18 3.744 -1.004 3.473 1.00 0.00 C ATOM 236 O ILE A 18 3.679 -0.415 2.391 1.00 0.00 O ATOM 237 CB ILE A 18 6.128 -1.208 4.195 1.00 0.00 C ATOM 238 CG1 ILE A 18 6.642 -0.318 3.056 1.00 0.00 C ATOM 239 CG2 ILE A 18 7.215 -2.170 4.656 1.00 0.00 C ATOM 240 CD1 ILE A 18 7.718 0.657 3.488 1.00 0.00 C ATOM 0 H ILE A 18 5.980 -2.660 2.116 1.00 0.00 H new ATOM 0 HA ILE A 18 4.573 -2.650 4.582 1.00 0.00 H new ATOM 0 HB ILE A 18 5.858 -0.560 5.029 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.035 -0.951 2.260 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.805 0.240 2.636 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.097 -1.605 4.956 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.851 -2.752 5.503 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.476 -2.843 3.839 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.034 1.253 2.632 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.323 1.315 4.262 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.572 0.106 3.881 1.00 0.00 H new ATOM 252 N LYS A 19 2.867 -0.819 4.446 1.00 0.00 N ATOM 253 CA LYS A 19 1.761 0.111 4.306 1.00 0.00 C ATOM 254 C LYS A 19 2.291 1.540 4.327 1.00 0.00 C ATOM 255 O LYS A 19 3.133 1.881 5.162 1.00 0.00 O ATOM 256 CB LYS A 19 0.739 -0.089 5.431 1.00 0.00 C ATOM 257 CG LYS A 19 -0.303 1.019 5.513 1.00 0.00 C ATOM 258 CD LYS A 19 -1.239 0.828 6.697 1.00 0.00 C ATOM 259 CE LYS A 19 -2.206 1.996 6.836 1.00 0.00 C ATOM 260 NZ LYS A 19 -1.498 3.269 7.133 1.00 0.00 N ATOM 0 H LYS A 19 2.901 -1.303 5.343 1.00 0.00 H new ATOM 0 HA LYS A 19 1.262 -0.077 3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.232 -1.043 5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.267 -0.151 6.383 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.198 1.983 5.598 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.883 1.041 4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.800 -0.098 6.573 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.655 0.727 7.612 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.778 2.105 5.915 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.920 1.783 7.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.180 3.972 7.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.770 3.101 7.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.048 3.626 6.266 1.00 0.00 H new ATOM 274 N VAL A 20 1.801 2.365 3.413 1.00 0.00 N ATOM 275 CA VAL A 20 2.229 3.756 3.329 1.00 0.00 C ATOM 276 C VAL A 20 1.074 4.634 2.861 1.00 0.00 C ATOM 277 O VAL A 20 1.267 5.622 2.152 1.00 0.00 O ATOM 278 CB VAL A 20 3.423 3.924 2.362 1.00 0.00 C ATOM 279 CG1 VAL A 20 4.624 3.117 2.836 1.00 0.00 C ATOM 280 CG2 VAL A 20 3.029 3.520 0.950 1.00 0.00 C ATOM 0 H VAL A 20 1.105 2.096 2.717 1.00 0.00 H new ATOM 0 HA VAL A 20 2.546 4.063 4.326 1.00 0.00 H new ATOM 0 HB VAL A 20 3.706 4.977 2.352 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.451 3.252 2.139 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.925 3.459 3.826 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.357 2.061 2.883 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.883 3.645 0.284 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.715 2.476 0.945 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.207 4.148 0.608 1.00 0.00 H new ATOM 290 N GLY A 21 -0.128 4.261 3.271 1.00 0.00 N ATOM 291 CA GLY A 21 -1.316 5.004 2.906 1.00 0.00 C ATOM 292 C GLY A 21 -2.547 4.127 2.946 1.00 0.00 C ATOM 293 O GLY A 21 -2.532 3.065 3.576 1.00 0.00 O ATOM 0 H GLY A 21 -0.303 3.446 3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.444 5.846 3.587 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.195 5.419 1.905 1.00 0.00 H new ATOM 297 N SER A 22 -3.601 4.547 2.265 1.00 0.00 N ATOM 298 CA SER A 22 -4.837 3.783 2.215 1.00 0.00 C ATOM 299 C SER A 22 -5.827 4.431 1.269 1.00 0.00 C ATOM 300 O SER A 22 -5.900 5.658 1.162 1.00 0.00 O ATOM 301 CB SER A 22 -5.456 3.652 3.608 1.00 0.00 C ATOM 302 OG SER A 22 -6.583 2.790 3.599 1.00 0.00 O ATOM 0 H SER A 22 -3.625 5.419 1.736 1.00 0.00 H new ATOM 0 HA SER A 22 -4.598 2.785 1.847 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.710 3.269 4.304 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.753 4.637 3.969 1.00 0.00 H new ATOM 0 HG SER A 22 -6.954 2.727 4.504 1.00 0.00 H new ATOM 308 N CYS A 23 -6.584 3.594 0.597 1.00 0.00 N ATOM 309 CA CYS A 23 -7.595 4.050 -0.344 1.00 0.00 C ATOM 310 C CYS A 23 -8.942 4.135 0.363 1.00 0.00 C ATOM 311 O CYS A 23 -9.002 4.543 1.524 1.00 0.00 O ATOM 312 CB CYS A 23 -7.643 3.111 -1.554 1.00 0.00 C ATOM 313 SG CYS A 23 -6.048 3.009 -2.436 1.00 0.00 S ATOM 0 H CYS A 23 -6.521 2.580 0.683 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.343 5.045 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.934 2.114 -1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -8.413 3.455 -2.244 1.00 0.00 H new ATOM 318 N PHE A 24 -10.017 3.746 -0.309 1.00 0.00 N ATOM 319 CA PHE A 24 -11.336 3.786 0.302 1.00 0.00 C ATOM 320 C PHE A 24 -11.364 2.913 1.550 1.00 0.00 C ATOM 321 O PHE A 24 -10.698 1.874 1.606 1.00 0.00 O ATOM 322 CB PHE A 24 -12.407 3.320 -0.689 1.00 0.00 C ATOM 323 CG PHE A 24 -13.801 3.345 -0.123 1.00 0.00 C ATOM 324 CD1 PHE A 24 -14.272 4.462 0.549 1.00 0.00 C ATOM 325 CD2 PHE A 24 -14.639 2.250 -0.260 1.00 0.00 C ATOM 326 CE1 PHE A 24 -15.551 4.487 1.071 1.00 0.00 C ATOM 327 CE2 PHE A 24 -15.918 2.270 0.260 1.00 0.00 C ATOM 328 CZ PHE A 24 -16.375 3.390 0.927 1.00 0.00 C ATOM 0 H PHE A 24 -10.002 3.402 -1.269 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.552 4.816 0.584 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -12.372 3.954 -1.575 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -12.174 2.306 -1.014 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -13.631 5.324 0.666 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -14.288 1.371 -0.780 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -15.905 5.365 1.591 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -16.561 1.410 0.145 1.00 0.00 H new ATOM 0 HZ PHE A 24 -17.375 3.407 1.335 1.00 0.00 H new ATOM 338 N GLY A 25 -12.121 3.339 2.549 1.00 0.00 N ATOM 339 CA GLY A 25 -12.215 2.583 3.780 1.00 0.00 C ATOM 340 C GLY A 25 -10.857 2.304 4.389 1.00 0.00 C ATOM 341 O GLY A 25 -10.074 3.229 4.626 1.00 0.00 O ATOM 0 H GLY A 25 -12.673 4.196 2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.825 3.133 4.496 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.724 1.639 3.586 1.00 0.00 H new ATOM 345 N PHE A 26 -10.574 1.034 4.648 1.00 0.00 N ATOM 346 CA PHE A 26 -9.303 0.634 5.235 1.00 0.00 C ATOM 347 C PHE A 26 -8.446 -0.132 4.236 1.00 0.00 C ATOM 348 O PHE A 26 -7.707 -1.049 4.602 1.00 0.00 O ATOM 349 CB PHE A 26 -9.531 -0.201 6.498 1.00 0.00 C ATOM 350 CG PHE A 26 -9.848 0.630 7.709 1.00 0.00 C ATOM 351 CD1 PHE A 26 -10.862 1.575 7.681 1.00 0.00 C ATOM 352 CD2 PHE A 26 -9.117 0.473 8.875 1.00 0.00 C ATOM 353 CE1 PHE A 26 -11.139 2.345 8.793 1.00 0.00 C ATOM 354 CE2 PHE A 26 -9.391 1.239 9.989 1.00 0.00 C ATOM 355 CZ PHE A 26 -10.402 2.177 9.948 1.00 0.00 C ATOM 0 H PHE A 26 -11.211 0.260 4.459 1.00 0.00 H new ATOM 0 HA PHE A 26 -8.765 1.541 5.510 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -10.349 -0.900 6.321 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.640 -0.797 6.697 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -11.441 1.710 6.780 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -8.323 -0.258 8.912 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -11.931 3.078 8.759 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.815 1.105 10.892 1.00 0.00 H new ATOM 0 HZ PHE A 26 -10.616 2.779 10.819 1.00 0.00 H new ATOM 365 N ARG A 27 -8.527 0.263 2.976 1.00 0.00 N ATOM 366 CA ARG A 27 -7.734 -0.367 1.932 1.00 0.00 C ATOM 367 C ARG A 27 -6.298 0.141 2.007 1.00 0.00 C ATOM 368 O ARG A 27 -5.790 0.749 1.063 1.00 0.00 O ATOM 369 CB ARG A 27 -8.326 -0.079 0.553 1.00 0.00 C ATOM 370 CG ARG A 27 -9.717 -0.615 0.355 1.00 0.00 C ATOM 371 CD ARG A 27 -9.741 -2.124 0.380 1.00 0.00 C ATOM 372 NE ARG A 27 -11.062 -2.609 0.032 1.00 0.00 N ATOM 373 CZ ARG A 27 -11.450 -3.883 0.127 1.00 0.00 C ATOM 374 NH1 ARG A 27 -10.641 -4.790 0.663 1.00 0.00 N ATOM 375 NH2 ARG A 27 -12.661 -4.241 -0.278 1.00 0.00 N ATOM 0 H ARG A 27 -9.133 1.016 2.651 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.744 -1.446 2.085 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.338 0.999 0.393 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.672 -0.507 -0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.371 -0.227 1.136 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.112 -0.260 -0.597 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.005 -2.518 -0.320 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.463 -2.483 1.371 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.742 -1.930 -0.309 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.720 -4.514 1.004 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.941 -5.762 0.734 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.297 -3.543 -0.663 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.956 -5.215 -0.205 1.00 0.00 H new ATOM 389 N SER A 28 -5.665 -0.096 3.146 1.00 0.00 N ATOM 390 CA SER A 28 -4.298 0.346 3.382 1.00 0.00 C ATOM 391 C SER A 28 -3.409 0.119 2.161 1.00 0.00 C ATOM 392 O SER A 28 -3.241 -1.010 1.702 1.00 0.00 O ATOM 393 CB SER A 28 -3.725 -0.394 4.589 1.00 0.00 C ATOM 394 OG SER A 28 -4.540 -0.209 5.736 1.00 0.00 O ATOM 0 H SER A 28 -6.082 -0.598 3.930 1.00 0.00 H new ATOM 0 HA SER A 28 -4.319 1.418 3.578 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.645 -1.457 4.363 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.716 -0.035 4.794 1.00 0.00 H new ATOM 0 HG SER A 28 -4.153 -0.694 6.494 1.00 0.00 H new ATOM 400 N CYS A 29 -2.842 1.200 1.645 1.00 0.00 N ATOM 401 CA CYS A 29 -1.964 1.130 0.489 1.00 0.00 C ATOM 402 C CYS A 29 -0.639 0.482 0.862 1.00 0.00 C ATOM 403 O CYS A 29 0.065 0.958 1.756 1.00 0.00 O ATOM 404 CB CYS A 29 -1.723 2.528 -0.086 1.00 0.00 C ATOM 405 SG CYS A 29 -3.188 3.268 -0.876 1.00 0.00 S ATOM 0 H CYS A 29 -2.977 2.142 2.013 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.449 0.518 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.384 3.185 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.917 2.475 -0.818 1.00 0.00 H new ATOM 0 HG CYS A 29 -3.927 2.328 -1.387 1.00 0.00 H new ATOM 410 N CYS A 30 -0.311 -0.600 0.176 1.00 0.00 N ATOM 411 CA CYS A 30 0.923 -1.331 0.415 1.00 0.00 C ATOM 412 C CYS A 30 1.955 -0.982 -0.653 1.00 0.00 C ATOM 413 O CYS A 30 1.600 -0.774 -1.816 1.00 0.00 O ATOM 414 CB CYS A 30 0.639 -2.832 0.401 1.00 0.00 C ATOM 415 SG CYS A 30 0.385 -3.520 -1.271 1.00 0.00 S ATOM 0 H CYS A 30 -0.892 -0.997 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 30 1.323 -1.051 1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.470 -3.354 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.248 -3.030 1.003 1.00 0.00 H new ATOM 420 N LYS A 31 3.220 -0.911 -0.263 1.00 0.00 N ATOM 421 CA LYS A 31 4.294 -0.583 -1.192 1.00 0.00 C ATOM 422 C LYS A 31 5.598 -1.223 -0.730 1.00 0.00 C ATOM 423 O LYS A 31 5.785 -1.493 0.457 1.00 0.00 O ATOM 424 CB LYS A 31 4.452 0.934 -1.317 1.00 0.00 C ATOM 425 CG LYS A 31 5.567 1.374 -2.257 1.00 0.00 C ATOM 426 CD LYS A 31 6.614 2.208 -1.536 1.00 0.00 C ATOM 427 CE LYS A 31 6.022 3.484 -0.966 1.00 0.00 C ATOM 428 NZ LYS A 31 7.048 4.307 -0.282 1.00 0.00 N ATOM 0 H LYS A 31 3.529 -1.077 0.695 1.00 0.00 H new ATOM 0 HA LYS A 31 4.040 -0.979 -2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.510 1.358 -1.666 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.642 1.350 -0.328 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.040 0.496 -2.696 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.144 1.952 -3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.056 1.621 -0.731 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.419 2.458 -2.227 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.566 4.064 -1.769 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.228 3.234 -0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.606 5.170 0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.465 3.763 0.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.793 4.567 -0.960 1.00 0.00 H new ATOM 442 N TRP A 32 6.479 -1.493 -1.678 1.00 0.00 N ATOM 443 CA TRP A 32 7.755 -2.127 -1.381 1.00 0.00 C ATOM 444 C TRP A 32 8.575 -1.285 -0.407 1.00 0.00 C ATOM 445 O TRP A 32 8.664 -0.064 -0.549 1.00 0.00 O ATOM 446 CB TRP A 32 8.546 -2.363 -2.666 1.00 0.00 C ATOM 447 CG TRP A 32 7.762 -3.096 -3.708 1.00 0.00 C ATOM 448 CD1 TRP A 32 6.812 -2.574 -4.536 1.00 0.00 C ATOM 449 CD2 TRP A 32 7.839 -4.491 -4.017 1.00 0.00 C ATOM 450 NE1 TRP A 32 6.304 -3.554 -5.350 1.00 0.00 N ATOM 451 CE2 TRP A 32 6.918 -4.740 -5.051 1.00 0.00 C ATOM 452 CE3 TRP A 32 8.603 -5.552 -3.526 1.00 0.00 C ATOM 453 CZ2 TRP A 32 6.739 -6.006 -5.599 1.00 0.00 C ATOM 454 CZ3 TRP A 32 8.425 -6.809 -4.070 1.00 0.00 C ATOM 455 CH2 TRP A 32 7.500 -7.026 -5.098 1.00 0.00 C ATOM 0 H TRP A 32 6.334 -1.282 -2.665 1.00 0.00 H new ATOM 0 HA TRP A 32 7.549 -3.088 -0.911 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.868 -1.403 -3.070 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.448 -2.929 -2.432 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.504 -1.539 -4.549 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.586 -3.421 -6.062 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.320 -5.392 -2.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.025 -6.177 -6.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 9.009 -7.637 -3.696 1.00 0.00 H new ATOM 0 HH2 TRP A 32 7.385 -8.020 -5.504 1.00 0.00 H new ATOM 466 N PRO A 33 9.191 -1.925 0.599 1.00 0.00 N ATOM 467 CA PRO A 33 10.004 -1.223 1.595 1.00 0.00 C ATOM 468 C PRO A 33 11.150 -0.456 0.953 1.00 0.00 C ATOM 469 O PRO A 33 11.455 0.677 1.333 1.00 0.00 O ATOM 470 CB PRO A 33 10.550 -2.346 2.484 1.00 0.00 C ATOM 471 CG PRO A 33 9.640 -3.503 2.258 1.00 0.00 C ATOM 472 CD PRO A 33 9.147 -3.379 0.845 1.00 0.00 C ATOM 0 HA PRO A 33 9.423 -0.481 2.142 1.00 0.00 H new ATOM 0 HB2 PRO A 33 11.577 -2.595 2.217 1.00 0.00 H new ATOM 0 HB3 PRO A 33 10.556 -2.050 3.533 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.166 -4.446 2.405 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.809 -3.488 2.963 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.782 -3.925 0.147 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.138 -3.776 0.734 1.00 0.00 H new ATOM 480 N TRP A 34 11.784 -1.087 -0.018 1.00 0.00 N ATOM 481 CA TRP A 34 12.908 -0.495 -0.732 1.00 0.00 C ATOM 482 C TRP A 34 12.428 0.516 -1.765 1.00 0.00 C ATOM 483 O TRP A 34 12.874 0.516 -2.913 1.00 0.00 O ATOM 484 CB TRP A 34 13.721 -1.604 -1.391 1.00 0.00 C ATOM 485 CG TRP A 34 12.886 -2.574 -2.169 1.00 0.00 C ATOM 486 CD1 TRP A 34 11.890 -2.294 -3.063 1.00 0.00 C ATOM 487 CD2 TRP A 34 12.976 -3.990 -2.100 1.00 0.00 C ATOM 488 NE1 TRP A 34 11.362 -3.464 -3.555 1.00 0.00 N ATOM 489 CE2 TRP A 34 12.013 -4.521 -2.974 1.00 0.00 C ATOM 490 CE3 TRP A 34 13.785 -4.856 -1.378 1.00 0.00 C ATOM 491 CZ2 TRP A 34 11.839 -5.890 -3.141 1.00 0.00 C ATOM 492 CZ3 TRP A 34 13.615 -6.216 -1.540 1.00 0.00 C ATOM 493 CH2 TRP A 34 12.646 -6.722 -2.417 1.00 0.00 C ATOM 0 H TRP A 34 11.537 -2.024 -0.336 1.00 0.00 H new ATOM 0 HA TRP A 34 13.540 0.041 -0.024 1.00 0.00 H new ATOM 0 HB2 TRP A 34 14.459 -1.156 -2.057 1.00 0.00 H new ATOM 0 HB3 TRP A 34 14.272 -2.146 -0.622 1.00 0.00 H new ATOM 0 HD1 TRP A 34 11.566 -1.302 -3.341 1.00 0.00 H new ATOM 0 HE1 TRP A 34 10.609 -3.534 -4.240 1.00 0.00 H new ATOM 0 HE3 TRP A 34 14.534 -4.473 -0.701 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 11.094 -6.282 -3.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 14.238 -6.900 -0.983 1.00 0.00 H new ATOM 0 HH2 TRP A 34 12.535 -7.791 -2.523 1.00 0.00 H new