USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=13 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 24 THR OG1 : rot 180:sc= 0.0193 USER MOD Set 1.2: A 27 SER OG : rot 113:sc= 0.0195 USER MOD Set 2.1: A 15 CYS SG : rot 165:sc= -2.91! USER MOD Set 2.2: A 18 CYS SG : rot -33:sc= -1.6 USER MOD Set 2.3: A 20 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.106) USER MOD Set 2.4: A 31 HIS :FLIP no HD1:sc= -1.27 F(o=-17,f=-16) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -10.5! C(o=-16!,f=-19!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.106) USER MOD Single : A 25 LYS NZ :NH3+ 164:sc= -0.0204 (180deg=-0.244) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0116 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 116:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -5.684 -8.495 -13.052 1.00 0.00 N ATOM 129 CA PRO A 12 -5.505 -7.757 -14.306 1.00 0.00 C ATOM 130 C PRO A 12 -4.955 -6.353 -14.079 1.00 0.00 C ATOM 131 O PRO A 12 -4.785 -5.582 -15.023 1.00 0.00 O ATOM 132 CB PRO A 12 -6.921 -7.690 -14.884 1.00 0.00 C ATOM 133 CG PRO A 12 -7.818 -7.802 -13.700 1.00 0.00 C ATOM 134 CD PRO A 12 -7.105 -8.695 -12.723 1.00 0.00 C ATOM 0 HA PRO A 12 -4.784 -8.241 -14.964 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.086 -6.755 -15.419 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.098 -8.499 -15.593 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.012 -6.822 -13.263 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.784 -8.223 -13.980 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.322 -8.416 -11.692 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.402 -9.737 -12.841 1.00 0.00 H new ATOM 142 N TYR A 13 -4.679 -6.028 -12.821 1.00 0.00 N ATOM 143 CA TYR A 13 -4.150 -4.715 -12.470 1.00 0.00 C ATOM 144 C TYR A 13 -2.634 -4.765 -12.303 1.00 0.00 C ATOM 145 O TYR A 13 -2.115 -4.604 -11.199 1.00 0.00 O ATOM 146 CB TYR A 13 -4.800 -4.209 -11.181 1.00 0.00 C ATOM 147 CG TYR A 13 -6.252 -3.822 -11.346 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.963 -4.185 -12.483 1.00 0.00 C ATOM 149 CD2 TYR A 13 -6.913 -3.092 -10.366 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.290 -3.833 -12.639 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.240 -2.738 -10.513 1.00 0.00 C ATOM 152 CZ TYR A 13 -8.924 -3.110 -11.651 1.00 0.00 C ATOM 153 OH TYR A 13 -10.245 -2.757 -11.802 1.00 0.00 O ATOM 0 H TYR A 13 -4.813 -6.655 -12.028 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.385 -4.027 -13.282 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.724 -4.983 -10.417 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.242 -3.346 -10.817 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.470 -4.752 -13.259 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.380 -2.796 -9.474 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.828 -4.123 -13.530 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.739 -2.173 -9.740 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.540 -2.251 -11.016 1.00 0.00 H new ATOM 163 N GLU A 14 -1.931 -4.990 -13.408 1.00 0.00 N ATOM 164 CA GLU A 14 -0.475 -5.061 -13.385 1.00 0.00 C ATOM 165 C GLU A 14 0.141 -3.675 -13.549 1.00 0.00 C ATOM 166 O GLU A 14 -0.451 -2.789 -14.167 1.00 0.00 O ATOM 167 CB GLU A 14 0.030 -5.990 -14.491 1.00 0.00 C ATOM 168 CG GLU A 14 -0.278 -7.457 -14.242 1.00 0.00 C ATOM 169 CD GLU A 14 -1.677 -7.842 -14.685 1.00 0.00 C ATOM 170 OE1 GLU A 14 -2.524 -6.937 -14.832 1.00 0.00 O ATOM 171 OE2 GLU A 14 -1.923 -9.050 -14.884 1.00 0.00 O ATOM 0 H GLU A 14 -2.346 -5.126 -14.330 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.172 -5.461 -12.417 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.417 -5.689 -15.439 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.108 -5.866 -14.594 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.449 -8.072 -14.772 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.165 -7.673 -13.180 1.00 0.00 H new ATOM 178 N CYS A 15 1.333 -3.493 -12.992 1.00 0.00 N ATOM 179 CA CYS A 15 2.030 -2.216 -13.074 1.00 0.00 C ATOM 180 C CYS A 15 3.154 -2.275 -14.106 1.00 0.00 C ATOM 181 O CYS A 15 3.623 -3.354 -14.466 1.00 0.00 O ATOM 182 CB CYS A 15 2.599 -1.831 -11.707 1.00 0.00 C ATOM 183 SG CYS A 15 3.967 -0.632 -11.781 1.00 0.00 S ATOM 0 H CYS A 15 1.837 -4.215 -12.478 1.00 0.00 H new ATOM 0 HA CYS A 15 1.311 -1.459 -13.387 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.798 -1.414 -11.096 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.948 -2.733 -11.204 1.00 0.00 H new ATOM 0 HG CYS A 15 4.166 -0.128 -10.600 1.00 0.00 H new ATOM 188 N ILE A 16 3.579 -1.107 -14.576 1.00 0.00 N ATOM 189 CA ILE A 16 4.647 -1.026 -15.565 1.00 0.00 C ATOM 190 C ILE A 16 5.919 -0.448 -14.953 1.00 0.00 C ATOM 191 O ILE A 16 7.028 -0.814 -15.343 1.00 0.00 O ATOM 192 CB ILE A 16 4.233 -0.162 -16.771 1.00 0.00 C ATOM 193 CG1 ILE A 16 2.947 -0.705 -17.397 1.00 0.00 C ATOM 194 CG2 ILE A 16 5.353 -0.120 -17.801 1.00 0.00 C ATOM 195 CD1 ILE A 16 1.688 -0.148 -16.768 1.00 0.00 C ATOM 0 H ILE A 16 3.201 -0.205 -14.288 1.00 0.00 H new ATOM 0 HA ILE A 16 4.840 -2.043 -15.906 1.00 0.00 H new ATOM 0 HB ILE A 16 4.045 0.854 -16.425 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.945 -0.473 -18.462 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.939 -1.791 -17.307 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.046 0.494 -18.648 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.248 0.307 -17.348 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.568 -1.131 -18.146 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.815 -0.576 -17.261 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.668 -0.402 -15.708 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.674 0.936 -16.881 1.00 0.00 H new ATOM 207 N GLU A 17 5.750 0.454 -13.991 1.00 0.00 N ATOM 208 CA GLU A 17 6.886 1.081 -13.325 1.00 0.00 C ATOM 209 C GLU A 17 7.905 0.033 -12.886 1.00 0.00 C ATOM 210 O GLU A 17 9.107 0.191 -13.102 1.00 0.00 O ATOM 211 CB GLU A 17 6.413 1.887 -12.113 1.00 0.00 C ATOM 212 CG GLU A 17 5.754 3.206 -12.480 1.00 0.00 C ATOM 213 CD GLU A 17 6.662 4.105 -13.296 1.00 0.00 C ATOM 214 OE1 GLU A 17 6.672 3.967 -14.538 1.00 0.00 O ATOM 215 OE2 GLU A 17 7.363 4.945 -12.695 1.00 0.00 O ATOM 0 H GLU A 17 4.839 0.767 -13.656 1.00 0.00 H new ATOM 0 HA GLU A 17 7.366 1.754 -14.036 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.708 1.285 -11.540 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.266 2.085 -11.463 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.843 3.008 -13.044 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.458 3.726 -11.569 1.00 0.00 H new ATOM 222 N CYS A 18 7.416 -1.037 -12.268 1.00 0.00 N ATOM 223 CA CYS A 18 8.283 -2.111 -11.797 1.00 0.00 C ATOM 224 C CYS A 18 7.812 -3.462 -12.328 1.00 0.00 C ATOM 225 O CYS A 18 8.611 -4.266 -12.806 1.00 0.00 O ATOM 226 CB CYS A 18 8.315 -2.135 -10.268 1.00 0.00 C ATOM 227 SG CYS A 18 6.684 -2.371 -9.493 1.00 0.00 S ATOM 0 H CYS A 18 6.424 -1.184 -12.082 1.00 0.00 H new ATOM 0 HA CYS A 18 9.289 -1.923 -12.172 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.979 -2.935 -9.942 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.743 -1.199 -9.910 1.00 0.00 H new ATOM 0 HG CYS A 18 5.770 -1.807 -10.225 1.00 0.00 H new ATOM 232 N GLY A 19 6.507 -3.704 -12.239 1.00 0.00 N ATOM 233 CA GLY A 19 5.952 -4.958 -12.714 1.00 0.00 C ATOM 234 C GLY A 19 5.324 -5.773 -11.600 1.00 0.00 C ATOM 235 O GLY A 19 5.785 -6.871 -11.288 1.00 0.00 O ATOM 0 H GLY A 19 5.825 -3.054 -11.847 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.202 -4.754 -13.478 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.739 -5.543 -13.189 1.00 0.00 H new ATOM 239 N LYS A 20 4.270 -5.234 -10.997 1.00 0.00 N ATOM 240 CA LYS A 20 3.577 -5.918 -9.911 1.00 0.00 C ATOM 241 C LYS A 20 2.135 -6.230 -10.297 1.00 0.00 C ATOM 242 O LYS A 20 1.713 -5.968 -11.423 1.00 0.00 O ATOM 243 CB LYS A 20 3.603 -5.061 -8.644 1.00 0.00 C ATOM 244 CG LYS A 20 4.808 -5.322 -7.757 1.00 0.00 C ATOM 245 CD LYS A 20 4.742 -4.513 -6.473 1.00 0.00 C ATOM 246 CE LYS A 20 5.902 -4.842 -5.545 1.00 0.00 C ATOM 247 NZ LYS A 20 7.214 -4.483 -6.150 1.00 0.00 N ATOM 0 H LYS A 20 3.877 -4.325 -11.242 1.00 0.00 H new ATOM 0 HA LYS A 20 4.094 -6.858 -9.718 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.592 -4.009 -8.927 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.694 -5.246 -8.072 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.860 -6.384 -7.517 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.720 -5.072 -8.299 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.756 -3.449 -6.711 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.799 -4.713 -5.964 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.777 -4.307 -4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.889 -5.906 -5.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.966 -4.595 -5.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.406 -5.108 -6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.188 -3.495 -6.474 1.00 0.00 H new ATOM 261 N ALA A 21 1.384 -6.791 -9.355 1.00 0.00 N ATOM 262 CA ALA A 21 -0.012 -7.135 -9.596 1.00 0.00 C ATOM 263 C ALA A 21 -0.861 -6.885 -8.355 1.00 0.00 C ATOM 264 O ALA A 21 -0.459 -7.213 -7.238 1.00 0.00 O ATOM 265 CB ALA A 21 -0.129 -8.588 -10.034 1.00 0.00 C ATOM 0 H ALA A 21 1.719 -7.017 -8.418 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.386 -6.495 -10.395 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.177 -8.832 -10.211 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.438 -8.738 -10.953 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.268 -9.237 -9.253 1.00 0.00 H new ATOM 271 N PHE A 22 -2.038 -6.300 -8.557 1.00 0.00 N ATOM 272 CA PHE A 22 -2.944 -6.004 -7.453 1.00 0.00 C ATOM 273 C PHE A 22 -4.381 -6.366 -7.816 1.00 0.00 C ATOM 274 O PHE A 22 -4.694 -6.623 -8.979 1.00 0.00 O ATOM 275 CB PHE A 22 -2.858 -4.523 -7.078 1.00 0.00 C ATOM 276 CG PHE A 22 -1.453 -4.041 -6.859 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.647 -3.699 -7.933 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.937 -3.928 -5.577 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.646 -3.256 -7.734 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.356 -3.484 -5.372 1.00 0.00 C ATOM 281 CZ PHE A 22 1.148 -3.147 -6.451 1.00 0.00 C ATOM 0 H PHE A 22 -2.386 -6.022 -9.475 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.642 -6.607 -6.597 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.318 -3.929 -7.868 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.438 -4.352 -6.171 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.035 -3.780 -8.938 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.552 -4.190 -4.729 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.264 -2.995 -8.580 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.746 -3.401 -4.368 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.158 -2.799 -6.293 1.00 0.00 H new ATOM 291 N LYS A 23 -5.252 -6.385 -6.813 1.00 0.00 N ATOM 292 CA LYS A 23 -6.656 -6.714 -7.024 1.00 0.00 C ATOM 293 C LYS A 23 -7.493 -5.449 -7.190 1.00 0.00 C ATOM 294 O LYS A 23 -8.405 -5.399 -8.016 1.00 0.00 O ATOM 295 CB LYS A 23 -7.189 -7.541 -5.852 1.00 0.00 C ATOM 296 CG LYS A 23 -6.744 -8.993 -5.879 1.00 0.00 C ATOM 297 CD LYS A 23 -7.389 -9.795 -4.762 1.00 0.00 C ATOM 298 CE LYS A 23 -8.851 -10.090 -5.061 1.00 0.00 C ATOM 299 NZ LYS A 23 -9.003 -11.114 -6.132 1.00 0.00 N ATOM 0 H LYS A 23 -5.009 -6.176 -5.845 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.732 -7.301 -7.939 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.859 -7.086 -4.918 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.278 -7.504 -5.858 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.002 -9.435 -6.841 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.659 -9.044 -5.785 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.848 -10.731 -4.626 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.312 -9.243 -3.825 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.344 -10.438 -4.153 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.352 -9.171 -5.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.991 -11.436 -6.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.741 -10.699 -7.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.383 -11.924 -5.929 1.00 0.00 H new ATOM 313 N THR A 24 -7.176 -4.428 -6.401 1.00 0.00 N ATOM 314 CA THR A 24 -7.898 -3.163 -6.461 1.00 0.00 C ATOM 315 C THR A 24 -7.067 -2.088 -7.153 1.00 0.00 C ATOM 316 O THR A 24 -5.849 -2.026 -6.986 1.00 0.00 O ATOM 317 CB THR A 24 -8.284 -2.670 -5.054 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.131 -2.655 -4.205 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.357 -3.560 -4.444 1.00 0.00 C ATOM 0 H THR A 24 -6.424 -4.452 -5.713 1.00 0.00 H new ATOM 0 HA THR A 24 -8.806 -3.344 -7.037 1.00 0.00 H new ATOM 0 HB THR A 24 -8.680 -1.659 -5.145 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.386 -2.339 -3.313 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.613 -3.192 -3.450 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.245 -3.545 -5.076 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.983 -4.581 -4.367 1.00 0.00 H new ATOM 327 N LYS A 25 -7.734 -1.242 -7.931 1.00 0.00 N ATOM 328 CA LYS A 25 -7.058 -0.167 -8.648 1.00 0.00 C ATOM 329 C LYS A 25 -6.466 0.848 -7.675 1.00 0.00 C ATOM 330 O LYS A 25 -5.269 1.131 -7.710 1.00 0.00 O ATOM 331 CB LYS A 25 -8.033 0.531 -9.599 1.00 0.00 C ATOM 332 CG LYS A 25 -7.369 1.099 -10.842 1.00 0.00 C ATOM 333 CD LYS A 25 -8.142 2.284 -11.395 1.00 0.00 C ATOM 334 CE LYS A 25 -7.607 2.714 -12.752 1.00 0.00 C ATOM 335 NZ LYS A 25 -7.871 1.691 -13.802 1.00 0.00 N ATOM 0 H LYS A 25 -8.742 -1.280 -8.081 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.245 -0.605 -9.227 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.804 -0.178 -9.901 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.534 1.338 -9.064 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.351 1.407 -10.603 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.297 0.323 -11.604 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.196 2.022 -11.485 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.079 3.119 -10.697 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.068 3.659 -13.041 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.534 2.892 -12.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.745 2.118 -14.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.207 0.899 -13.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.846 1.341 -13.709 1.00 0.00 H new ATOM 349 N SER A 26 -7.313 1.392 -6.806 1.00 0.00 N ATOM 350 CA SER A 26 -6.874 2.377 -5.825 1.00 0.00 C ATOM 351 C SER A 26 -5.494 2.023 -5.280 1.00 0.00 C ATOM 352 O SER A 26 -4.654 2.898 -5.070 1.00 0.00 O ATOM 353 CB SER A 26 -7.881 2.468 -4.677 1.00 0.00 C ATOM 354 OG SER A 26 -9.203 2.608 -5.167 1.00 0.00 O ATOM 0 H SER A 26 -8.307 1.167 -6.762 1.00 0.00 H new ATOM 0 HA SER A 26 -6.812 3.345 -6.321 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.812 1.574 -4.057 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.634 3.317 -4.040 1.00 0.00 H new ATOM 0 HG SER A 26 -9.827 2.662 -4.413 1.00 0.00 H new ATOM 360 N SER A 27 -5.268 0.733 -5.052 1.00 0.00 N ATOM 361 CA SER A 27 -3.991 0.262 -4.527 1.00 0.00 C ATOM 362 C SER A 27 -2.888 0.407 -5.571 1.00 0.00 C ATOM 363 O SER A 27 -1.868 1.053 -5.328 1.00 0.00 O ATOM 364 CB SER A 27 -4.105 -1.200 -4.088 1.00 0.00 C ATOM 365 OG SER A 27 -4.636 -1.299 -2.778 1.00 0.00 O ATOM 0 H SER A 27 -5.952 -0.004 -5.222 1.00 0.00 H new ATOM 0 HA SER A 27 -3.732 0.875 -3.663 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.743 -1.743 -4.785 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.123 -1.671 -4.122 1.00 0.00 H new ATOM 0 HG SER A 27 -5.519 -1.722 -2.814 1.00 0.00 H new ATOM 371 N LEU A 28 -3.100 -0.199 -6.734 1.00 0.00 N ATOM 372 CA LEU A 28 -2.124 -0.138 -7.817 1.00 0.00 C ATOM 373 C LEU A 28 -1.747 1.306 -8.131 1.00 0.00 C ATOM 374 O LEU A 28 -0.567 1.646 -8.215 1.00 0.00 O ATOM 375 CB LEU A 28 -2.681 -0.816 -9.071 1.00 0.00 C ATOM 376 CG LEU A 28 -2.138 -0.307 -10.406 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.709 -0.784 -10.618 1.00 0.00 C ATOM 378 CD2 LEU A 28 -3.029 -0.762 -11.553 1.00 0.00 C ATOM 0 H LEU A 28 -3.938 -0.738 -6.951 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.227 -0.666 -7.494 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.478 -1.885 -9.003 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.764 -0.697 -9.073 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.136 0.783 -10.383 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.339 -0.412 -11.573 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.077 -0.409 -9.813 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.686 -1.874 -10.619 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.627 -0.390 -12.496 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.063 -1.851 -11.577 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.036 -0.371 -11.409 1.00 0.00 H new ATOM 390 N ILE A 29 -2.758 2.152 -8.300 1.00 0.00 N ATOM 391 CA ILE A 29 -2.532 3.560 -8.601 1.00 0.00 C ATOM 392 C ILE A 29 -1.528 4.175 -7.632 1.00 0.00 C ATOM 393 O ILE A 29 -0.467 4.650 -8.040 1.00 0.00 O ATOM 394 CB ILE A 29 -3.844 4.365 -8.543 1.00 0.00 C ATOM 395 CG1 ILE A 29 -4.876 3.770 -9.503 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.584 5.827 -8.876 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.307 4.078 -9.119 1.00 0.00 C ATOM 0 H ILE A 29 -3.741 1.887 -8.234 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.131 3.606 -9.614 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.243 4.309 -7.530 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.688 4.150 -10.507 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.743 2.689 -9.542 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.521 6.383 -8.831 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.879 6.244 -8.157 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.165 5.903 -9.880 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.984 3.625 -9.844 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.513 3.674 -8.128 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.457 5.158 -9.108 1.00 0.00 H new ATOM 409 N CYS A 30 -1.869 4.162 -6.348 1.00 0.00 N ATOM 410 CA CYS A 30 -0.997 4.718 -5.320 1.00 0.00 C ATOM 411 C CYS A 30 0.417 4.159 -5.446 1.00 0.00 C ATOM 412 O CYS A 30 1.393 4.832 -5.113 1.00 0.00 O ATOM 413 CB CYS A 30 -1.556 4.415 -3.929 1.00 0.00 C ATOM 414 SG CYS A 30 -0.913 5.489 -2.624 1.00 0.00 S ATOM 0 H CYS A 30 -2.743 3.773 -5.994 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.955 5.798 -5.459 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.642 4.507 -3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.330 3.379 -3.676 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.446 5.156 -1.486 1.00 0.00 H new ATOM 420 N HIS A 31 0.519 2.924 -5.927 1.00 0.00 N ATOM 421 CA HIS A 31 1.813 2.274 -6.096 1.00 0.00 C ATOM 422 C HIS A 31 2.429 2.632 -7.445 1.00 0.00 C ATOM 423 O HIS A 31 3.641 2.524 -7.633 1.00 0.00 O ATOM 424 CB HIS A 31 1.665 0.757 -5.975 1.00 0.00 C ATOM 425 CG HIS A 31 2.703 -0.008 -6.738 1.00 0.00 C ATOM 426 ND1 HIS A 31 2.646 -0.614 -7.947 1.00 0.00 N flip ATOM 427 CD2 HIS A 31 3.980 -0.222 -6.264 1.00 0.00 C flip ATOM 428 CE1 HIS A 31 3.877 -1.175 -8.180 1.00 0.00 C flip ATOM 429 NE2 HIS A 31 4.664 -0.924 -7.149 1.00 0.00 N flip ATOM 0 H HIS A 31 -0.279 2.354 -6.206 1.00 0.00 H new ATOM 0 HA HIS A 31 2.477 2.630 -5.308 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.720 0.477 -4.923 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.677 0.467 -6.331 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.361 0.130 -5.317 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.157 -1.731 -9.063 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.635 -1.222 -7.053 1.00 0.00 H new ATOM 437 N ARG A 32 1.586 3.056 -8.381 1.00 0.00 N ATOM 438 CA ARG A 32 2.047 3.428 -9.713 1.00 0.00 C ATOM 439 C ARG A 32 2.736 4.789 -9.690 1.00 0.00 C ATOM 440 O ARG A 32 3.878 4.926 -10.129 1.00 0.00 O ATOM 441 CB ARG A 32 0.873 3.454 -10.693 1.00 0.00 C ATOM 442 CG ARG A 32 0.559 2.099 -11.305 1.00 0.00 C ATOM 443 CD ARG A 32 -0.025 2.240 -12.702 1.00 0.00 C ATOM 444 NE ARG A 32 -1.475 2.410 -12.674 1.00 0.00 N ATOM 445 CZ ARG A 32 -2.171 2.948 -13.669 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.553 3.365 -14.765 1.00 0.00 N ATOM 447 NH2 ARG A 32 -3.489 3.069 -13.569 1.00 0.00 N ATOM 0 H ARG A 32 0.580 3.150 -8.241 1.00 0.00 H new ATOM 0 HA ARG A 32 2.769 2.681 -10.042 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.013 3.823 -10.176 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.094 4.162 -11.492 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.468 1.499 -11.348 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.145 1.565 -10.667 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.431 3.095 -13.201 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.225 1.357 -13.290 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.981 2.099 -11.845 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.540 3.273 -14.846 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.090 3.778 -15.528 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.968 2.749 -12.727 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.023 3.482 -14.334 1.00 0.00 H new ATOM 461 N ARG A 33 2.033 5.793 -9.176 1.00 0.00 N ATOM 462 CA ARG A 33 2.576 7.144 -9.097 1.00 0.00 C ATOM 463 C ARG A 33 3.763 7.198 -8.140 1.00 0.00 C ATOM 464 O ARG A 33 4.767 7.853 -8.417 1.00 0.00 O ATOM 465 CB ARG A 33 1.494 8.126 -8.642 1.00 0.00 C ATOM 466 CG ARG A 33 1.297 8.158 -7.135 1.00 0.00 C ATOM 467 CD ARG A 33 0.113 9.030 -6.748 1.00 0.00 C ATOM 468 NE ARG A 33 0.501 10.424 -6.551 1.00 0.00 N ATOM 469 CZ ARG A 33 1.092 10.874 -5.450 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.362 10.044 -4.452 1.00 0.00 N ATOM 471 NH2 ARG A 33 1.415 12.157 -5.346 1.00 0.00 N ATOM 0 H ARG A 33 1.087 5.697 -8.808 1.00 0.00 H new ATOM 0 HA ARG A 33 2.920 7.429 -10.091 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.754 9.126 -8.987 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.550 7.860 -9.118 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.140 7.145 -6.766 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.201 8.536 -6.656 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.649 8.972 -7.525 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.336 8.646 -5.832 1.00 0.00 H new ATOM 0 HE ARG A 33 0.307 11.089 -7.300 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.116 9.057 -4.529 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.816 10.392 -3.608 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.209 12.798 -6.112 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.869 12.502 -4.500 1.00 0.00 H new ATOM 485 N SER A 34 3.639 6.506 -7.012 1.00 0.00 N ATOM 486 CA SER A 34 4.699 6.479 -6.011 1.00 0.00 C ATOM 487 C SER A 34 6.070 6.399 -6.675 1.00 0.00 C ATOM 488 O SER A 34 6.961 7.199 -6.385 1.00 0.00 O ATOM 489 CB SER A 34 4.507 5.291 -5.066 1.00 0.00 C ATOM 490 OG SER A 34 3.539 5.582 -4.073 1.00 0.00 O ATOM 0 H SER A 34 2.815 5.956 -6.768 1.00 0.00 H new ATOM 0 HA SER A 34 4.646 7.403 -5.436 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.196 4.415 -5.636 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.456 5.042 -4.591 1.00 0.00 H new ATOM 0 HG SER A 34 2.770 4.984 -4.181 1.00 0.00 H new ATOM 496 N HIS A 35 6.233 5.427 -7.567 1.00 0.00 N ATOM 497 CA HIS A 35 7.496 5.241 -8.273 1.00 0.00 C ATOM 498 C HIS A 35 8.136 6.586 -8.604 1.00 0.00 C ATOM 499 O HIS A 35 9.291 6.838 -8.259 1.00 0.00 O ATOM 500 CB HIS A 35 7.274 4.439 -9.556 1.00 0.00 C ATOM 501 CG HIS A 35 6.844 3.026 -9.312 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.725 2.017 -8.985 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.617 2.455 -9.348 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.059 0.886 -8.831 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.778 1.125 -9.045 1.00 0.00 N ATOM 0 H HIS A 35 5.507 4.756 -7.818 1.00 0.00 H new ATOM 0 HA HIS A 35 8.171 4.688 -7.620 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.519 4.940 -10.162 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.197 4.434 -10.136 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.734 2.126 -8.879 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.685 2.953 -9.573 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.489 -0.071 -8.574 1.00 0.00 H new