USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 192 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 130:sc= -0.535 USER MOD Set 1.2: A 18 CYS SG : rot -36:sc= 0.0271 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.115 K(o=-5,f=-7) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -4.63! C(o=-5.9!,f=-5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.00444) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0369) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -6.181 -8.333 -12.538 1.00 0.00 N ATOM 129 CA PRO A 12 -6.639 -7.431 -13.599 1.00 0.00 C ATOM 130 C PRO A 12 -5.830 -6.139 -13.651 1.00 0.00 C ATOM 131 O PRO A 12 -5.675 -5.535 -14.713 1.00 0.00 O ATOM 132 CB PRO A 12 -8.091 -7.138 -13.214 1.00 0.00 C ATOM 133 CG PRO A 12 -8.140 -7.343 -11.739 1.00 0.00 C ATOM 134 CD PRO A 12 -7.157 -8.442 -11.441 1.00 0.00 C ATOM 0 HA PRO A 12 -6.528 -7.876 -14.588 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.374 -6.120 -13.482 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.780 -7.807 -13.730 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.875 -6.428 -11.209 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.144 -7.619 -11.416 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.685 -8.306 -10.468 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.639 -9.420 -11.428 1.00 0.00 H new ATOM 142 N TYR A 13 -5.317 -5.721 -12.499 1.00 0.00 N ATOM 143 CA TYR A 13 -4.526 -4.500 -12.413 1.00 0.00 C ATOM 144 C TYR A 13 -3.052 -4.820 -12.182 1.00 0.00 C ATOM 145 O TYR A 13 -2.684 -5.388 -11.155 1.00 0.00 O ATOM 146 CB TYR A 13 -5.048 -3.607 -11.286 1.00 0.00 C ATOM 147 CG TYR A 13 -6.557 -3.528 -11.226 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.285 -2.969 -12.269 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.254 -4.013 -10.126 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.663 -2.894 -12.217 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.632 -3.943 -10.067 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.332 -3.383 -11.115 1.00 0.00 C ATOM 153 OH TYR A 13 -10.706 -3.311 -11.060 1.00 0.00 O ATOM 0 H TYR A 13 -5.435 -6.210 -11.612 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.620 -3.970 -13.361 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.674 -3.982 -10.333 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.645 -2.602 -11.413 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.765 -2.587 -13.135 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.709 -4.452 -9.303 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.214 -2.455 -13.035 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.159 -4.325 -9.205 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.021 -3.700 -10.217 1.00 0.00 H new ATOM 163 N GLU A 14 -2.215 -4.451 -13.146 1.00 0.00 N ATOM 164 CA GLU A 14 -0.781 -4.699 -13.048 1.00 0.00 C ATOM 165 C GLU A 14 0.011 -3.422 -13.315 1.00 0.00 C ATOM 166 O GLU A 14 -0.515 -2.454 -13.864 1.00 0.00 O ATOM 167 CB GLU A 14 -0.361 -5.789 -14.037 1.00 0.00 C ATOM 168 CG GLU A 14 -0.870 -7.172 -13.670 1.00 0.00 C ATOM 169 CD GLU A 14 -0.024 -8.282 -14.264 1.00 0.00 C ATOM 170 OE1 GLU A 14 1.197 -8.076 -14.426 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.584 -9.356 -14.567 1.00 0.00 O ATOM 0 H GLU A 14 -2.504 -3.980 -14.003 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.564 -5.035 -12.034 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.727 -5.528 -15.030 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.727 -5.815 -14.095 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.885 -7.273 -12.585 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.898 -7.280 -14.015 1.00 0.00 H new ATOM 178 N CYS A 15 1.280 -3.428 -12.920 1.00 0.00 N ATOM 179 CA CYS A 15 2.147 -2.272 -13.114 1.00 0.00 C ATOM 180 C CYS A 15 3.199 -2.553 -14.183 1.00 0.00 C ATOM 181 O CYS A 15 3.520 -3.709 -14.463 1.00 0.00 O ATOM 182 CB CYS A 15 2.830 -1.894 -11.799 1.00 0.00 C ATOM 183 SG CYS A 15 4.187 -0.693 -11.984 1.00 0.00 S ATOM 0 H CYS A 15 1.731 -4.221 -12.463 1.00 0.00 H new ATOM 0 HA CYS A 15 1.529 -1.439 -13.448 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.084 -1.481 -11.120 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.220 -2.798 -11.332 1.00 0.00 H new ATOM 0 HG CYS A 15 4.023 0.281 -11.138 1.00 0.00 H new ATOM 188 N ILE A 16 3.730 -1.490 -14.777 1.00 0.00 N ATOM 189 CA ILE A 16 4.746 -1.623 -15.814 1.00 0.00 C ATOM 190 C ILE A 16 6.091 -1.086 -15.338 1.00 0.00 C ATOM 191 O ILE A 16 7.138 -1.669 -15.619 1.00 0.00 O ATOM 192 CB ILE A 16 4.337 -0.882 -17.101 1.00 0.00 C ATOM 193 CG1 ILE A 16 2.977 -1.382 -17.593 1.00 0.00 C ATOM 194 CG2 ILE A 16 5.396 -1.067 -18.178 1.00 0.00 C ATOM 195 CD1 ILE A 16 2.789 -2.875 -17.435 1.00 0.00 C ATOM 0 H ILE A 16 3.474 -0.527 -14.558 1.00 0.00 H new ATOM 0 HA ILE A 16 4.838 -2.687 -16.030 1.00 0.00 H new ATOM 0 HB ILE A 16 4.254 0.182 -16.879 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.189 -0.865 -17.046 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.861 -1.118 -18.644 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.093 -0.538 -19.081 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.347 -0.668 -17.826 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.508 -2.128 -18.400 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.803 -3.159 -17.804 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.555 -3.401 -18.005 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.873 -3.143 -16.382 1.00 0.00 H new ATOM 207 N GLU A 17 6.054 0.028 -14.613 1.00 0.00 N ATOM 208 CA GLU A 17 7.272 0.643 -14.096 1.00 0.00 C ATOM 209 C GLU A 17 8.190 -0.406 -13.476 1.00 0.00 C ATOM 210 O GLU A 17 9.333 -0.576 -13.900 1.00 0.00 O ATOM 211 CB GLU A 17 6.928 1.714 -13.059 1.00 0.00 C ATOM 212 CG GLU A 17 6.478 3.030 -13.670 1.00 0.00 C ATOM 213 CD GLU A 17 7.614 3.783 -14.336 1.00 0.00 C ATOM 214 OE1 GLU A 17 8.721 3.819 -13.759 1.00 0.00 O ATOM 215 OE2 GLU A 17 7.395 4.335 -15.435 1.00 0.00 O ATOM 0 H GLU A 17 5.195 0.523 -14.371 1.00 0.00 H new ATOM 0 HA GLU A 17 7.795 1.110 -14.930 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.140 1.337 -12.408 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.801 1.894 -12.432 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.696 2.837 -14.404 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.039 3.656 -12.893 1.00 0.00 H new ATOM 222 N CYS A 18 7.681 -1.107 -12.468 1.00 0.00 N ATOM 223 CA CYS A 18 8.453 -2.139 -11.787 1.00 0.00 C ATOM 224 C CYS A 18 7.963 -3.531 -12.175 1.00 0.00 C ATOM 225 O CYS A 18 8.759 -4.445 -12.383 1.00 0.00 O ATOM 226 CB CYS A 18 8.360 -1.958 -10.270 1.00 0.00 C ATOM 227 SG CYS A 18 6.672 -2.119 -9.605 1.00 0.00 S ATOM 0 H CYS A 18 6.737 -0.979 -12.105 1.00 0.00 H new ATOM 0 HA CYS A 18 9.494 -2.041 -12.095 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.001 -2.695 -9.787 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.750 -0.975 -10.007 1.00 0.00 H new ATOM 0 HG CYS A 18 5.823 -1.614 -10.450 1.00 0.00 H new ATOM 232 N GLY A 19 6.646 -3.683 -12.270 1.00 0.00 N ATOM 233 CA GLY A 19 6.071 -4.966 -12.633 1.00 0.00 C ATOM 234 C GLY A 19 5.468 -5.688 -11.444 1.00 0.00 C ATOM 235 O GLY A 19 6.091 -6.580 -10.868 1.00 0.00 O ATOM 0 H GLY A 19 5.967 -2.941 -12.102 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.302 -4.815 -13.391 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.842 -5.592 -13.082 1.00 0.00 H new ATOM 239 N LYS A 20 4.252 -5.301 -11.074 1.00 0.00 N ATOM 240 CA LYS A 20 3.563 -5.916 -9.946 1.00 0.00 C ATOM 241 C LYS A 20 2.066 -6.027 -10.217 1.00 0.00 C ATOM 242 O LYS A 20 1.505 -5.244 -10.983 1.00 0.00 O ATOM 243 CB LYS A 20 3.802 -5.104 -8.671 1.00 0.00 C ATOM 244 CG LYS A 20 3.665 -5.919 -7.396 1.00 0.00 C ATOM 245 CD LYS A 20 3.977 -5.085 -6.165 1.00 0.00 C ATOM 246 CE LYS A 20 3.774 -5.882 -4.886 1.00 0.00 C ATOM 247 NZ LYS A 20 4.859 -6.881 -4.676 1.00 0.00 N ATOM 0 H LYS A 20 3.723 -4.564 -11.539 1.00 0.00 H new ATOM 0 HA LYS A 20 3.965 -6.920 -9.811 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.801 -4.669 -8.709 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.095 -4.275 -8.640 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.651 -6.313 -7.322 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.338 -6.775 -7.436 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.007 -4.732 -6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.337 -4.202 -6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.738 -5.201 -4.036 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.812 -6.393 -4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.684 -7.403 -3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.877 -7.547 -5.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.774 -6.391 -4.612 1.00 0.00 H new ATOM 261 N ALA A 21 1.425 -7.003 -9.583 1.00 0.00 N ATOM 262 CA ALA A 21 -0.007 -7.213 -9.753 1.00 0.00 C ATOM 263 C ALA A 21 -0.766 -6.894 -8.469 1.00 0.00 C ATOM 264 O ALA A 21 -0.379 -7.328 -7.384 1.00 0.00 O ATOM 265 CB ALA A 21 -0.283 -8.644 -10.190 1.00 0.00 C ATOM 0 H ALA A 21 1.875 -7.661 -8.947 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.358 -6.534 -10.530 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.357 -8.786 -10.313 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.220 -8.838 -11.137 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.090 -9.334 -9.433 1.00 0.00 H new ATOM 271 N PHE A 22 -1.847 -6.133 -8.599 1.00 0.00 N ATOM 272 CA PHE A 22 -2.659 -5.755 -7.449 1.00 0.00 C ATOM 273 C PHE A 22 -4.094 -6.249 -7.609 1.00 0.00 C ATOM 274 O PHE A 22 -4.581 -6.425 -8.726 1.00 0.00 O ATOM 275 CB PHE A 22 -2.648 -4.236 -7.267 1.00 0.00 C ATOM 276 CG PHE A 22 -1.273 -3.666 -7.072 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.456 -3.405 -8.160 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.797 -3.389 -5.800 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.811 -2.881 -7.984 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.469 -2.865 -5.618 1.00 0.00 C ATOM 281 CZ PHE A 22 1.273 -2.609 -6.711 1.00 0.00 C ATOM 0 H PHE A 22 -2.181 -5.766 -9.490 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.229 -6.223 -6.564 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.105 -3.770 -8.140 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.266 -3.977 -6.407 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.813 -3.613 -9.158 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.422 -3.585 -4.942 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.439 -2.685 -8.841 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.829 -2.656 -4.622 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.261 -2.197 -6.571 1.00 0.00 H new ATOM 291 N LYS A 23 -4.766 -6.472 -6.485 1.00 0.00 N ATOM 292 CA LYS A 23 -6.145 -6.945 -6.498 1.00 0.00 C ATOM 293 C LYS A 23 -7.099 -5.831 -6.918 1.00 0.00 C ATOM 294 O LYS A 23 -7.978 -6.034 -7.756 1.00 0.00 O ATOM 295 CB LYS A 23 -6.538 -7.474 -5.117 1.00 0.00 C ATOM 296 CG LYS A 23 -6.162 -8.928 -4.893 1.00 0.00 C ATOM 297 CD LYS A 23 -4.690 -9.077 -4.550 1.00 0.00 C ATOM 298 CE LYS A 23 -4.454 -8.981 -3.050 1.00 0.00 C ATOM 299 NZ LYS A 23 -4.818 -10.244 -2.350 1.00 0.00 N ATOM 0 H LYS A 23 -4.377 -6.333 -5.552 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.218 -7.754 -7.224 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.059 -6.862 -4.353 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.614 -7.362 -4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.768 -9.341 -4.087 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.388 -9.505 -5.790 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.326 -10.037 -4.916 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.116 -8.303 -5.060 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.406 -8.750 -2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.040 -8.158 -2.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.037 -10.038 -1.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.650 -10.667 -2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.021 -10.910 -2.398 1.00 0.00 H new ATOM 313 N THR A 24 -6.919 -4.652 -6.331 1.00 0.00 N ATOM 314 CA THR A 24 -7.762 -3.505 -6.644 1.00 0.00 C ATOM 315 C THR A 24 -6.953 -2.389 -7.293 1.00 0.00 C ATOM 316 O THR A 24 -5.876 -2.031 -6.817 1.00 0.00 O ATOM 317 CB THR A 24 -8.454 -2.956 -5.382 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.476 -2.635 -4.387 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.441 -3.968 -4.822 1.00 0.00 C ATOM 0 H THR A 24 -6.196 -4.466 -5.636 1.00 0.00 H new ATOM 0 HA THR A 24 -8.522 -3.853 -7.344 1.00 0.00 H new ATOM 0 HB THR A 24 -9.000 -2.054 -5.658 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.924 -2.285 -3.589 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.917 -3.558 -3.931 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.202 -4.188 -5.571 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.913 -4.885 -4.561 1.00 0.00 H new ATOM 327 N LYS A 25 -7.479 -1.840 -8.383 1.00 0.00 N ATOM 328 CA LYS A 25 -6.808 -0.761 -9.098 1.00 0.00 C ATOM 329 C LYS A 25 -6.416 0.363 -8.144 1.00 0.00 C ATOM 330 O LYS A 25 -5.327 0.927 -8.248 1.00 0.00 O ATOM 331 CB LYS A 25 -7.713 -0.213 -10.204 1.00 0.00 C ATOM 332 CG LYS A 25 -7.111 0.961 -10.956 1.00 0.00 C ATOM 333 CD LYS A 25 -6.008 0.512 -11.900 1.00 0.00 C ATOM 334 CE LYS A 25 -5.693 1.580 -12.937 1.00 0.00 C ATOM 335 NZ LYS A 25 -6.730 1.641 -14.003 1.00 0.00 N ATOM 0 H LYS A 25 -8.369 -2.125 -8.791 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.901 -1.166 -9.547 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.933 -1.013 -10.911 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.662 0.095 -9.766 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.891 1.470 -11.522 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.711 1.683 -10.245 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.109 0.282 -11.328 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.309 -0.407 -12.403 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.618 2.551 -12.447 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.722 1.374 -13.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.399 2.255 -14.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.905 0.685 -14.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.612 2.026 -13.608 1.00 0.00 H new ATOM 349 N SER A 26 -7.310 0.682 -7.213 1.00 0.00 N ATOM 350 CA SER A 26 -7.058 1.740 -6.242 1.00 0.00 C ATOM 351 C SER A 26 -5.656 1.615 -5.654 1.00 0.00 C ATOM 352 O SER A 26 -4.961 2.612 -5.460 1.00 0.00 O ATOM 353 CB SER A 26 -8.099 1.691 -5.122 1.00 0.00 C ATOM 354 OG SER A 26 -9.310 2.308 -5.524 1.00 0.00 O ATOM 0 H SER A 26 -8.215 0.223 -7.111 1.00 0.00 H new ATOM 0 HA SER A 26 -7.133 2.698 -6.757 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.290 0.655 -4.844 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.709 2.192 -4.236 1.00 0.00 H new ATOM 0 HG SER A 26 -9.959 2.262 -4.792 1.00 0.00 H new ATOM 360 N SER A 27 -5.246 0.382 -5.373 1.00 0.00 N ATOM 361 CA SER A 27 -3.929 0.125 -4.804 1.00 0.00 C ATOM 362 C SER A 27 -2.831 0.409 -5.825 1.00 0.00 C ATOM 363 O SER A 27 -1.787 0.972 -5.491 1.00 0.00 O ATOM 364 CB SER A 27 -3.831 -1.324 -4.324 1.00 0.00 C ATOM 365 OG SER A 27 -4.288 -1.451 -2.988 1.00 0.00 O ATOM 0 H SER A 27 -5.808 -0.455 -5.530 1.00 0.00 H new ATOM 0 HA SER A 27 -3.792 0.792 -3.953 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.422 -1.967 -4.976 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.798 -1.664 -4.392 1.00 0.00 H new ATOM 0 HG SER A 27 -4.217 -2.387 -2.705 1.00 0.00 H new ATOM 371 N LEU A 28 -3.074 0.017 -7.070 1.00 0.00 N ATOM 372 CA LEU A 28 -2.107 0.229 -8.142 1.00 0.00 C ATOM 373 C LEU A 28 -1.917 1.717 -8.417 1.00 0.00 C ATOM 374 O LEU A 28 -0.799 2.230 -8.365 1.00 0.00 O ATOM 375 CB LEU A 28 -2.565 -0.483 -9.416 1.00 0.00 C ATOM 376 CG LEU A 28 -1.780 -0.154 -10.687 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.501 -0.974 -10.752 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.636 -0.400 -11.921 1.00 0.00 C ATOM 0 H LEU A 28 -3.932 -0.450 -7.363 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.151 -0.187 -7.824 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.510 -1.558 -9.247 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.614 -0.240 -9.587 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.510 0.902 -10.661 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.044 -0.726 -11.663 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.120 -0.749 -9.885 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.749 -2.035 -10.755 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.062 -0.161 -12.816 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.937 -1.447 -11.952 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.523 0.231 -11.880 1.00 0.00 H new ATOM 390 N ILE A 29 -3.016 2.405 -8.708 1.00 0.00 N ATOM 391 CA ILE A 29 -2.971 3.835 -8.988 1.00 0.00 C ATOM 392 C ILE A 29 -2.078 4.562 -7.989 1.00 0.00 C ATOM 393 O ILE A 29 -1.230 5.370 -8.372 1.00 0.00 O ATOM 394 CB ILE A 29 -4.378 4.460 -8.953 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.258 3.850 -10.045 1.00 0.00 C ATOM 396 CG2 ILE A 29 -4.290 5.970 -9.118 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.740 4.021 -9.792 1.00 0.00 C ATOM 0 H ILE A 29 -3.949 1.995 -8.756 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.558 3.948 -9.990 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.831 4.245 -7.985 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.006 4.308 -11.002 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.032 2.787 -10.131 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.292 6.398 -9.091 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.694 6.390 -8.308 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.821 6.205 -10.073 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.303 3.565 -10.606 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.007 3.539 -8.851 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.979 5.083 -9.736 1.00 0.00 H new ATOM 409 N CYS A 30 -2.273 4.270 -6.708 1.00 0.00 N ATOM 410 CA CYS A 30 -1.484 4.896 -5.652 1.00 0.00 C ATOM 411 C CYS A 30 -0.021 4.474 -5.744 1.00 0.00 C ATOM 412 O CYS A 30 0.883 5.299 -5.614 1.00 0.00 O ATOM 413 CB CYS A 30 -2.048 4.528 -4.279 1.00 0.00 C ATOM 414 SG CYS A 30 -1.183 5.303 -2.894 1.00 0.00 S ATOM 0 H CYS A 30 -2.970 3.604 -6.375 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.541 5.977 -5.782 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.099 4.813 -4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.007 3.445 -4.159 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.734 4.933 -1.776 1.00 0.00 H new ATOM 420 N HIS A 31 0.204 3.183 -5.967 1.00 0.00 N ATOM 421 CA HIS A 31 1.558 2.651 -6.075 1.00 0.00 C ATOM 422 C HIS A 31 2.317 3.322 -7.216 1.00 0.00 C ATOM 423 O HIS A 31 3.494 3.655 -7.081 1.00 0.00 O ATOM 424 CB HIS A 31 1.518 1.138 -6.295 1.00 0.00 C ATOM 425 CG HIS A 31 2.724 0.604 -7.005 1.00 0.00 C ATOM 426 ND1 HIS A 31 3.916 0.336 -6.367 1.00 0.00 N ATOM 427 CD2 HIS A 31 2.915 0.285 -8.307 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.790 -0.122 -7.245 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.207 -0.163 -8.430 1.00 0.00 N ATOM 0 H HIS A 31 -0.533 2.486 -6.076 1.00 0.00 H new ATOM 0 HA HIS A 31 2.080 2.862 -5.141 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.425 0.641 -5.329 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.627 0.886 -6.870 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.187 0.368 -9.101 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.808 -0.413 -7.031 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.646 -0.477 -9.296 1.00 0.00 H new ATOM 437 N ARG A 32 1.634 3.517 -8.340 1.00 0.00 N ATOM 438 CA ARG A 32 2.244 4.147 -9.505 1.00 0.00 C ATOM 439 C ARG A 32 2.924 5.458 -9.121 1.00 0.00 C ATOM 440 O ARG A 32 4.063 5.716 -9.510 1.00 0.00 O ATOM 441 CB ARG A 32 1.190 4.403 -10.583 1.00 0.00 C ATOM 442 CG ARG A 32 0.920 3.198 -11.469 1.00 0.00 C ATOM 443 CD ARG A 32 -0.370 3.365 -12.258 1.00 0.00 C ATOM 444 NE ARG A 32 -0.143 4.017 -13.546 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.999 3.959 -14.559 1.00 0.00 C ATOM 446 NH1 ARG A 32 -2.133 3.283 -14.436 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.722 4.578 -15.700 1.00 0.00 N ATOM 0 H ARG A 32 0.659 3.248 -8.468 1.00 0.00 H new ATOM 0 HA ARG A 32 3.000 3.468 -9.900 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.259 4.707 -10.104 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.515 5.236 -11.206 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.753 3.057 -12.157 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.859 2.300 -10.855 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.824 2.388 -12.421 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.079 3.952 -11.674 1.00 0.00 H new ATOM 0 HE ARG A 32 0.720 4.545 -13.674 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.350 2.806 -13.561 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.789 3.240 -15.216 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.149 5.099 -15.799 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.380 4.533 -16.478 1.00 0.00 H new ATOM 461 N ARG A 33 2.217 6.283 -8.355 1.00 0.00 N ATOM 462 CA ARG A 33 2.751 7.568 -7.920 1.00 0.00 C ATOM 463 C ARG A 33 4.047 7.381 -7.137 1.00 0.00 C ATOM 464 O ARG A 33 5.005 8.133 -7.314 1.00 0.00 O ATOM 465 CB ARG A 33 1.724 8.306 -7.059 1.00 0.00 C ATOM 466 CG ARG A 33 0.283 7.970 -7.407 1.00 0.00 C ATOM 467 CD ARG A 33 -0.646 9.140 -7.124 1.00 0.00 C ATOM 468 NE ARG A 33 -0.522 10.192 -8.130 1.00 0.00 N ATOM 469 CZ ARG A 33 -1.361 11.218 -8.227 1.00 0.00 C ATOM 470 NH1 ARG A 33 -2.379 11.328 -7.385 1.00 0.00 N ATOM 471 NH2 ARG A 33 -1.182 12.135 -9.169 1.00 0.00 N ATOM 0 H ARG A 33 1.273 6.084 -8.023 1.00 0.00 H new ATOM 0 HA ARG A 33 2.966 8.163 -8.808 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.901 8.065 -6.011 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.875 9.380 -7.169 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.216 7.697 -8.460 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.038 7.102 -6.832 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.676 8.786 -7.095 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.422 9.551 -6.140 1.00 0.00 H new ATOM 0 HE ARG A 33 0.250 10.136 -8.794 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.520 10.624 -6.660 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.021 12.117 -7.462 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.400 12.053 -9.819 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.826 12.922 -9.243 1.00 0.00 H new ATOM 485 N SER A 34 4.068 6.374 -6.269 1.00 0.00 N ATOM 486 CA SER A 34 5.244 6.091 -5.455 1.00 0.00 C ATOM 487 C SER A 34 6.518 6.188 -6.290 1.00 0.00 C ATOM 488 O SER A 34 7.448 6.916 -5.942 1.00 0.00 O ATOM 489 CB SER A 34 5.135 4.698 -4.831 1.00 0.00 C ATOM 490 OG SER A 34 5.959 4.588 -3.683 1.00 0.00 O ATOM 0 H SER A 34 3.284 5.741 -6.112 1.00 0.00 H new ATOM 0 HA SER A 34 5.293 6.835 -4.660 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.099 4.498 -4.559 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.424 3.944 -5.563 1.00 0.00 H new ATOM 0 HG SER A 34 5.870 3.690 -3.302 1.00 0.00 H new ATOM 496 N HIS A 35 6.553 5.447 -7.393 1.00 0.00 N ATOM 497 CA HIS A 35 7.712 5.449 -8.278 1.00 0.00 C ATOM 498 C HIS A 35 8.286 6.856 -8.419 1.00 0.00 C ATOM 499 O HIS A 35 9.434 7.110 -8.054 1.00 0.00 O ATOM 500 CB HIS A 35 7.331 4.901 -9.654 1.00 0.00 C ATOM 501 CG HIS A 35 7.194 3.410 -9.688 1.00 0.00 C ATOM 502 ND1 HIS A 35 6.352 2.614 -10.387 1.00 0.00 N flip ATOM 503 CD2 HIS A 35 7.984 2.565 -8.937 1.00 0.00 C flip ATOM 504 CE1 HIS A 35 6.646 1.315 -10.050 1.00 0.00 C flip ATOM 505 NE2 HIS A 35 7.635 1.313 -9.174 1.00 0.00 N flip ATOM 0 H HIS A 35 5.793 4.838 -7.695 1.00 0.00 H new ATOM 0 HA HIS A 35 8.475 4.807 -7.838 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.389 5.351 -9.967 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.086 5.205 -10.379 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.766 2.878 -8.261 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.149 0.438 -10.438 1.00 0.00 H new ATOM 0 HE2 HIS A 35 8.057 0.486 -8.752 1.00 0.00 H new