USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 155 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 15 CYS SG : rot 154:sc= 0.813 USER MOD Set 1.2: A 18 CYS SG : rot -108:sc= -0.972 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 1.24 K(o=1.1,f=-5.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= -0.939 (180deg=-1.58) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.149) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0344 USER MOD Single : A 24 GLN : amide:sc= -1.11 K(o=-1.1,f=-4.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.084 X(o=-0.084,f=-0.00074) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.61,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.305 -4.942 -2.627 1.00 0.00 N ATOM 125 CA PRO A 12 -14.166 -3.957 -3.704 1.00 0.00 C ATOM 126 C PRO A 12 -12.965 -3.039 -3.498 1.00 0.00 C ATOM 127 O PRO A 12 -12.600 -2.269 -4.386 1.00 0.00 O ATOM 128 CB PRO A 12 -15.469 -3.158 -3.624 1.00 0.00 C ATOM 129 CG PRO A 12 -15.918 -3.305 -2.212 1.00 0.00 C ATOM 130 CD PRO A 12 -15.478 -4.675 -1.777 1.00 0.00 C ATOM 0 HA PRO A 12 -13.999 -4.431 -4.671 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.308 -2.111 -3.881 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.214 -3.546 -4.319 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.476 -2.535 -1.580 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.000 -3.200 -2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.220 -4.697 -0.718 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.262 -5.416 -1.930 1.00 0.00 H new ATOM 138 N TYR A 13 -12.355 -3.127 -2.321 1.00 0.00 N ATOM 139 CA TYR A 13 -11.197 -2.302 -1.997 1.00 0.00 C ATOM 140 C TYR A 13 -10.013 -3.168 -1.578 1.00 0.00 C ATOM 141 O TYR A 13 -10.053 -3.834 -0.544 1.00 0.00 O ATOM 142 CB TYR A 13 -11.542 -1.315 -0.881 1.00 0.00 C ATOM 143 CG TYR A 13 -12.820 -0.546 -1.127 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.867 0.480 -2.064 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.980 -0.843 -0.423 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.032 1.186 -2.292 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.150 -0.143 -0.646 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.171 0.871 -1.581 1.00 0.00 C ATOM 149 OH TYR A 13 -16.334 1.571 -1.804 1.00 0.00 O ATOM 0 H TYR A 13 -12.643 -3.761 -1.576 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.919 -1.744 -2.891 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.630 -1.859 0.059 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.720 -0.609 -0.765 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.977 0.729 -2.623 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.967 -1.635 0.311 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.051 1.981 -3.023 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.044 -0.388 -0.091 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.042 1.223 -1.222 1.00 0.00 H new ATOM 159 N GLU A 14 -8.959 -3.151 -2.389 1.00 0.00 N ATOM 160 CA GLU A 14 -7.763 -3.934 -2.102 1.00 0.00 C ATOM 161 C GLU A 14 -6.504 -3.173 -2.508 1.00 0.00 C ATOM 162 O GLU A 14 -6.426 -2.618 -3.604 1.00 0.00 O ATOM 163 CB GLU A 14 -7.818 -5.277 -2.834 1.00 0.00 C ATOM 164 CG GLU A 14 -6.829 -6.301 -2.302 1.00 0.00 C ATOM 165 CD GLU A 14 -6.371 -7.277 -3.368 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.761 -6.828 -4.361 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.623 -8.490 -3.210 1.00 0.00 O ATOM 0 H GLU A 14 -8.910 -2.604 -3.249 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.727 -4.115 -1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.826 -5.683 -2.755 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.623 -5.112 -3.894 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.962 -5.784 -1.891 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.289 -6.853 -1.482 1.00 0.00 H new ATOM 174 N CYS A 15 -5.520 -3.151 -1.615 1.00 0.00 N ATOM 175 CA CYS A 15 -4.265 -2.457 -1.877 1.00 0.00 C ATOM 176 C CYS A 15 -3.358 -3.295 -2.774 1.00 0.00 C ATOM 177 O CYS A 15 -3.581 -4.492 -2.959 1.00 0.00 O ATOM 178 CB CYS A 15 -3.548 -2.141 -0.563 1.00 0.00 C ATOM 179 SG CYS A 15 -2.384 -0.744 -0.668 1.00 0.00 S ATOM 0 H CYS A 15 -5.568 -3.606 -0.703 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.495 -1.524 -2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.293 -1.922 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.006 -3.028 -0.235 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.254 -0.199 0.505 1.00 0.00 H new ATOM 184 N LYS A 16 -2.333 -2.658 -3.330 1.00 0.00 N ATOM 185 CA LYS A 16 -1.390 -3.342 -4.207 1.00 0.00 C ATOM 186 C LYS A 16 -0.045 -3.537 -3.514 1.00 0.00 C ATOM 187 O LYS A 16 0.588 -4.584 -3.649 1.00 0.00 O ATOM 188 CB LYS A 16 -1.199 -2.550 -5.502 1.00 0.00 C ATOM 189 CG LYS A 16 -0.841 -3.415 -6.698 1.00 0.00 C ATOM 190 CD LYS A 16 -2.068 -4.095 -7.282 1.00 0.00 C ATOM 191 CE LYS A 16 -2.721 -3.238 -8.355 1.00 0.00 C ATOM 192 NZ LYS A 16 -3.345 -2.013 -7.784 1.00 0.00 N ATOM 0 H LYS A 16 -2.134 -1.668 -3.189 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.801 -4.323 -4.446 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.116 -2.003 -5.722 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.414 -1.809 -5.352 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.366 -2.801 -7.463 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.114 -4.170 -6.398 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.784 -5.058 -7.706 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.787 -4.296 -6.488 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.974 -2.953 -9.096 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.480 -3.823 -8.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.038 -1.629 -8.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.825 -2.251 -6.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.609 -1.301 -7.601 1.00 0.00 H new ATOM 206 N VAL A 17 0.385 -2.522 -2.771 1.00 0.00 N ATOM 207 CA VAL A 17 1.653 -2.582 -2.055 1.00 0.00 C ATOM 208 C VAL A 17 1.621 -3.652 -0.969 1.00 0.00 C ATOM 209 O VAL A 17 2.321 -4.661 -1.056 1.00 0.00 O ATOM 210 CB VAL A 17 2.001 -1.226 -1.413 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.294 -1.327 -0.618 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.102 -0.144 -2.477 1.00 0.00 C ATOM 0 H VAL A 17 -0.127 -1.648 -2.649 1.00 0.00 H new ATOM 0 HA VAL A 17 2.418 -2.835 -2.789 1.00 0.00 H new ATOM 0 HB VAL A 17 1.201 -0.953 -0.725 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.523 -0.359 -0.172 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.180 -2.072 0.170 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.107 -1.623 -1.281 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.348 0.808 -2.006 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.882 -0.408 -3.191 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.148 -0.055 -2.997 1.00 0.00 H new ATOM 222 N CYS A 18 0.802 -3.426 0.053 1.00 0.00 N ATOM 223 CA CYS A 18 0.677 -4.370 1.156 1.00 0.00 C ATOM 224 C CYS A 18 -0.305 -5.485 0.810 1.00 0.00 C ATOM 225 O CYS A 18 -0.303 -6.545 1.436 1.00 0.00 O ATOM 226 CB CYS A 18 0.217 -3.647 2.424 1.00 0.00 C ATOM 227 SG CYS A 18 -1.497 -3.034 2.351 1.00 0.00 S ATOM 0 H CYS A 18 0.215 -2.596 0.140 1.00 0.00 H new ATOM 0 HA CYS A 18 1.656 -4.814 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.313 -4.326 3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.884 -2.806 2.612 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.490 -1.739 2.238 1.00 0.00 H new ATOM 232 N SER A 19 -1.143 -5.238 -0.192 1.00 0.00 N ATOM 233 CA SER A 19 -2.133 -6.219 -0.620 1.00 0.00 C ATOM 234 C SER A 19 -3.146 -6.488 0.488 1.00 0.00 C ATOM 235 O SER A 19 -3.486 -7.637 0.770 1.00 0.00 O ATOM 236 CB SER A 19 -1.446 -7.525 -1.026 1.00 0.00 C ATOM 237 OG SER A 19 -1.119 -7.522 -2.405 1.00 0.00 O ATOM 0 H SER A 19 -1.156 -4.367 -0.722 1.00 0.00 H new ATOM 0 HA SER A 19 -2.662 -5.812 -1.481 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.541 -7.662 -0.435 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.101 -8.368 -0.806 1.00 0.00 H new ATOM 0 HG SER A 19 -0.680 -8.366 -2.639 1.00 0.00 H new ATOM 243 N LYS A 20 -3.626 -5.419 1.114 1.00 0.00 N ATOM 244 CA LYS A 20 -4.602 -5.536 2.191 1.00 0.00 C ATOM 245 C LYS A 20 -5.962 -5.004 1.753 1.00 0.00 C ATOM 246 O LYS A 20 -6.068 -3.891 1.239 1.00 0.00 O ATOM 247 CB LYS A 20 -4.119 -4.776 3.429 1.00 0.00 C ATOM 248 CG LYS A 20 -4.647 -5.343 4.735 1.00 0.00 C ATOM 249 CD LYS A 20 -4.486 -4.355 5.878 1.00 0.00 C ATOM 250 CE LYS A 20 -5.078 -4.896 7.171 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.386 -6.135 7.621 1.00 0.00 N ATOM 0 H LYS A 20 -3.355 -4.461 0.894 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.708 -6.592 2.439 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.029 -4.789 3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.423 -3.733 3.346 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.700 -5.601 4.621 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.117 -6.265 4.973 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.428 -4.136 6.025 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.973 -3.415 5.619 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.006 -4.136 7.949 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.138 -5.104 7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.699 -6.378 8.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.617 -6.916 6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.358 -5.978 7.621 1.00 0.00 H new ATOM 265 N ALA A 21 -7.001 -5.806 1.962 1.00 0.00 N ATOM 266 CA ALA A 21 -8.355 -5.413 1.592 1.00 0.00 C ATOM 267 C ALA A 21 -9.076 -4.755 2.763 1.00 0.00 C ATOM 268 O ALA A 21 -8.758 -5.012 3.925 1.00 0.00 O ATOM 269 CB ALA A 21 -9.139 -6.621 1.099 1.00 0.00 C ATOM 0 H ALA A 21 -6.931 -6.731 2.385 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.287 -4.683 0.785 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.148 -6.313 0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.641 -7.047 0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.189 -7.369 1.890 1.00 0.00 H new ATOM 275 N PHE A 22 -10.047 -3.903 2.451 1.00 0.00 N ATOM 276 CA PHE A 22 -10.812 -3.206 3.479 1.00 0.00 C ATOM 277 C PHE A 22 -12.307 -3.264 3.178 1.00 0.00 C ATOM 278 O PHE A 22 -12.723 -3.763 2.131 1.00 0.00 O ATOM 279 CB PHE A 22 -10.357 -1.749 3.582 1.00 0.00 C ATOM 280 CG PHE A 22 -8.869 -1.593 3.715 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.042 -1.753 2.615 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.298 -1.288 4.940 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.672 -1.609 2.733 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.929 -1.143 5.064 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.115 -1.305 3.960 1.00 0.00 C ATOM 0 H PHE A 22 -10.323 -3.679 1.495 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.632 -3.704 4.432 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.693 -1.208 2.697 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.841 -1.286 4.442 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.473 -1.993 1.654 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.929 -1.162 5.807 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.038 -1.734 1.867 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.496 -0.903 6.024 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.045 -1.194 4.056 1.00 0.00 H new ATOM 295 N THR A 23 -13.111 -2.750 4.103 1.00 0.00 N ATOM 296 CA THR A 23 -14.559 -2.744 3.939 1.00 0.00 C ATOM 297 C THR A 23 -15.044 -1.411 3.380 1.00 0.00 C ATOM 298 O THR A 23 -15.873 -1.374 2.471 1.00 0.00 O ATOM 299 CB THR A 23 -15.277 -3.021 5.273 1.00 0.00 C ATOM 300 OG1 THR A 23 -14.922 -2.022 6.236 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.916 -4.399 5.807 1.00 0.00 C ATOM 0 H THR A 23 -12.784 -2.332 4.974 1.00 0.00 H new ATOM 0 HA THR A 23 -14.800 -3.539 3.234 1.00 0.00 H new ATOM 0 HB THR A 23 -16.352 -2.989 5.095 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.384 -2.204 7.081 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.435 -4.571 6.750 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.214 -5.159 5.084 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.840 -4.456 5.970 1.00 0.00 H new ATOM 309 N GLN A 24 -14.522 -0.320 3.930 1.00 0.00 N ATOM 310 CA GLN A 24 -14.902 1.016 3.485 1.00 0.00 C ATOM 311 C GLN A 24 -13.730 1.720 2.811 1.00 0.00 C ATOM 312 O GLN A 24 -12.613 1.723 3.328 1.00 0.00 O ATOM 313 CB GLN A 24 -15.400 1.848 4.669 1.00 0.00 C ATOM 314 CG GLN A 24 -16.742 1.388 5.214 1.00 0.00 C ATOM 315 CD GLN A 24 -17.886 1.665 4.259 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.867 1.231 3.107 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.891 2.392 4.733 1.00 0.00 N ATOM 0 H GLN A 24 -13.835 -0.334 4.684 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.707 0.914 2.757 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.660 1.807 5.468 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.480 2.891 4.362 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.698 0.319 5.422 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.936 1.889 6.162 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.866 2.732 5.694 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.688 2.611 4.136 1.00 0.00 H new ATOM 326 N LYS A 25 -13.991 2.315 1.652 1.00 0.00 N ATOM 327 CA LYS A 25 -12.958 3.024 0.905 1.00 0.00 C ATOM 328 C LYS A 25 -12.234 4.028 1.797 1.00 0.00 C ATOM 329 O LYS A 25 -11.005 4.056 1.846 1.00 0.00 O ATOM 330 CB LYS A 25 -13.572 3.744 -0.297 1.00 0.00 C ATOM 331 CG LYS A 25 -12.542 4.321 -1.252 1.00 0.00 C ATOM 332 CD LYS A 25 -13.195 4.884 -2.503 1.00 0.00 C ATOM 333 CE LYS A 25 -12.171 5.535 -3.421 1.00 0.00 C ATOM 334 NZ LYS A 25 -11.523 4.542 -4.322 1.00 0.00 N ATOM 0 H LYS A 25 -14.910 2.320 1.209 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.234 2.291 0.550 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.209 3.047 -0.841 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.214 4.549 0.061 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.979 5.107 -0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.828 3.546 -1.531 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -13.709 4.085 -3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.951 5.617 -2.222 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.658 6.305 -4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.409 6.032 -2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.832 5.025 -4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.037 3.821 -3.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.247 4.086 -4.913 1.00 0.00 H new ATOM 348 N ALA A 26 -13.005 4.850 2.502 1.00 0.00 N ATOM 349 CA ALA A 26 -12.437 5.852 3.394 1.00 0.00 C ATOM 350 C ALA A 26 -11.217 5.306 4.129 1.00 0.00 C ATOM 351 O ALA A 26 -10.225 6.010 4.316 1.00 0.00 O ATOM 352 CB ALA A 26 -13.485 6.328 4.389 1.00 0.00 C ATOM 0 H ALA A 26 -14.025 4.841 2.472 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.115 6.699 2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.047 7.076 5.049 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.325 6.767 3.851 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.835 5.482 4.981 1.00 0.00 H new ATOM 358 N HIS A 27 -11.298 4.045 4.545 1.00 0.00 N ATOM 359 CA HIS A 27 -10.200 3.404 5.259 1.00 0.00 C ATOM 360 C HIS A 27 -9.025 3.138 4.324 1.00 0.00 C ATOM 361 O HIS A 27 -7.869 3.373 4.679 1.00 0.00 O ATOM 362 CB HIS A 27 -10.672 2.094 5.891 1.00 0.00 C ATOM 363 CG HIS A 27 -11.519 2.288 7.111 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.394 1.331 7.580 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.619 3.337 7.962 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.998 1.784 8.664 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.545 2.998 8.918 1.00 0.00 N ATOM 0 H HIS A 27 -12.112 3.448 4.400 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.867 4.080 6.047 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.238 1.527 5.152 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.802 1.493 6.155 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.073 4.267 7.900 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.737 1.252 9.244 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.836 3.588 9.698 1.00 0.00 H new ATOM 375 N LEU A 28 -9.328 2.645 3.128 1.00 0.00 N ATOM 376 CA LEU A 28 -8.296 2.345 2.141 1.00 0.00 C ATOM 377 C LEU A 28 -7.530 3.606 1.753 1.00 0.00 C ATOM 378 O LEU A 28 -6.308 3.665 1.879 1.00 0.00 O ATOM 379 CB LEU A 28 -8.922 1.712 0.896 1.00 0.00 C ATOM 380 CG LEU A 28 -7.995 1.541 -0.308 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.115 0.313 -0.134 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.804 1.444 -1.593 1.00 0.00 C ATOM 0 H LEU A 28 -10.279 2.445 2.818 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.595 1.639 2.587 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.314 0.732 1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.772 2.322 0.591 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.350 2.417 -0.374 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.462 0.207 -1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.509 0.424 0.765 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.742 -0.574 -0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.129 1.323 -2.440 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.474 0.586 -1.537 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.390 2.354 -1.724 1.00 0.00 H new ATOM 394 N ALA A 29 -8.259 4.613 1.284 1.00 0.00 N ATOM 395 CA ALA A 29 -7.648 5.875 0.882 1.00 0.00 C ATOM 396 C ALA A 29 -6.732 6.414 1.976 1.00 0.00 C ATOM 397 O ALA A 29 -5.568 6.723 1.725 1.00 0.00 O ATOM 398 CB ALA A 29 -8.724 6.896 0.541 1.00 0.00 C ATOM 0 H ALA A 29 -9.272 4.580 1.173 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.042 5.692 -0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.255 7.833 0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.336 6.520 -0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.353 7.067 1.415 1.00 0.00 H new ATOM 404 N GLN A 30 -7.267 6.525 3.188 1.00 0.00 N ATOM 405 CA GLN A 30 -6.496 7.028 4.318 1.00 0.00 C ATOM 406 C GLN A 30 -5.248 6.182 4.547 1.00 0.00 C ATOM 407 O GLN A 30 -4.305 6.614 5.211 1.00 0.00 O ATOM 408 CB GLN A 30 -7.356 7.041 5.583 1.00 0.00 C ATOM 409 CG GLN A 30 -6.926 8.086 6.600 1.00 0.00 C ATOM 410 CD GLN A 30 -7.629 9.415 6.405 1.00 0.00 C ATOM 411 OE1 GLN A 30 -7.251 10.137 5.356 1.00 0.00 O flip ATOM 412 NE2 GLN A 30 -8.503 9.789 7.187 1.00 0.00 N flip ATOM 0 H GLN A 30 -8.230 6.274 3.412 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.184 8.047 4.087 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.394 7.222 5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.318 6.056 6.048 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.130 7.715 7.604 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.849 8.235 6.528 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.763 9.203 7.980 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.968 10.685 7.042 1.00 0.00 H new ATOM 421 N HIS A 31 -5.248 4.974 3.992 1.00 0.00 N ATOM 422 CA HIS A 31 -4.115 4.067 4.135 1.00 0.00 C ATOM 423 C HIS A 31 -3.119 4.257 2.995 1.00 0.00 C ATOM 424 O HIS A 31 -1.925 4.444 3.227 1.00 0.00 O ATOM 425 CB HIS A 31 -4.597 2.616 4.170 1.00 0.00 C ATOM 426 CG HIS A 31 -3.591 1.638 3.648 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.406 1.359 4.297 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.598 0.869 2.534 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.727 0.462 3.603 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.429 0.149 2.529 1.00 0.00 N ATOM 0 H HIS A 31 -6.020 4.601 3.439 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.613 4.298 5.075 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.851 2.351 5.196 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.512 2.531 3.584 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.101 1.779 5.175 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.378 0.829 1.788 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.763 0.055 3.869 1.00 0.00 H new