USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=8 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 150:sc= 0.403 USER MOD Set 1.2: A 18 CYS SG : rot -24:sc= -1.22 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -121:sc= 0.283 (180deg=-0.791) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.123 K(o=-0.65,f=-4.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.026 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0452) USER MOD Single : A 27 HIS : no HD1:sc= -0.0122 X(o=-0.012,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0873 K(o=-0.087,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.265 -4.926 -2.650 1.00 0.00 N ATOM 125 CA PRO A 12 -14.313 -3.780 -3.564 1.00 0.00 C ATOM 126 C PRO A 12 -13.081 -2.889 -3.442 1.00 0.00 C ATOM 127 O PRO A 12 -12.810 -2.066 -4.316 1.00 0.00 O ATOM 128 CB PRO A 12 -15.567 -3.024 -3.119 1.00 0.00 C ATOM 129 CG PRO A 12 -15.748 -3.399 -1.689 1.00 0.00 C ATOM 130 CD PRO A 12 -15.255 -4.814 -1.566 1.00 0.00 C ATOM 0 HA PRO A 12 -14.335 -4.092 -4.608 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.441 -1.947 -3.233 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.434 -3.309 -3.716 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.185 -2.732 -1.036 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.795 -3.324 -1.395 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.805 -4.999 -0.591 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.065 -5.534 -1.686 1.00 0.00 H new ATOM 138 N TYR A 13 -12.340 -3.059 -2.353 1.00 0.00 N ATOM 139 CA TYR A 13 -11.138 -2.269 -2.116 1.00 0.00 C ATOM 140 C TYR A 13 -9.981 -3.157 -1.667 1.00 0.00 C ATOM 141 O TYR A 13 -10.050 -3.803 -0.622 1.00 0.00 O ATOM 142 CB TYR A 13 -11.409 -1.194 -1.062 1.00 0.00 C ATOM 143 CG TYR A 13 -12.663 -0.392 -1.324 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.654 0.681 -2.207 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.858 -0.706 -0.688 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.798 1.417 -2.449 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.007 0.024 -0.925 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.972 1.084 -1.806 1.00 0.00 C ATOM 149 OH TYR A 13 -16.114 1.814 -2.044 1.00 0.00 O ATOM 0 H TYR A 13 -12.551 -3.737 -1.620 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.860 -1.788 -3.054 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.489 -1.668 -0.084 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.557 -0.516 -1.019 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.737 0.944 -2.713 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.889 -1.535 0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.773 2.248 -3.138 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.928 -0.234 -0.423 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.852 1.449 -1.513 1.00 0.00 H new ATOM 159 N GLU A 14 -8.918 -3.182 -2.466 1.00 0.00 N ATOM 160 CA GLU A 14 -7.746 -3.990 -2.151 1.00 0.00 C ATOM 161 C GLU A 14 -6.462 -3.257 -2.529 1.00 0.00 C ATOM 162 O GLU A 14 -6.254 -2.905 -3.691 1.00 0.00 O ATOM 163 CB GLU A 14 -7.814 -5.333 -2.882 1.00 0.00 C ATOM 164 CG GLU A 14 -7.043 -6.443 -2.188 1.00 0.00 C ATOM 165 CD GLU A 14 -7.317 -7.808 -2.790 1.00 0.00 C ATOM 166 OE1 GLU A 14 -7.222 -7.939 -4.028 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.626 -8.744 -2.023 1.00 0.00 O ATOM 0 H GLU A 14 -8.845 -2.653 -3.335 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.738 -4.169 -1.076 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.858 -5.632 -2.978 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.424 -5.208 -3.892 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.975 -6.231 -2.248 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.306 -6.457 -1.130 1.00 0.00 H new ATOM 174 N CYS A 15 -5.604 -3.031 -1.540 1.00 0.00 N ATOM 175 CA CYS A 15 -4.341 -2.339 -1.767 1.00 0.00 C ATOM 176 C CYS A 15 -3.429 -3.156 -2.678 1.00 0.00 C ATOM 177 O CYS A 15 -3.651 -4.349 -2.888 1.00 0.00 O ATOM 178 CB CYS A 15 -3.639 -2.067 -0.435 1.00 0.00 C ATOM 179 SG CYS A 15 -2.167 -1.003 -0.575 1.00 0.00 S ATOM 0 H CYS A 15 -5.760 -3.317 -0.573 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.558 -1.390 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.348 -1.600 0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.346 -3.018 0.010 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.017 -0.323 0.523 1.00 0.00 H new ATOM 184 N LYS A 16 -2.403 -2.506 -3.216 1.00 0.00 N ATOM 185 CA LYS A 16 -1.456 -3.171 -4.103 1.00 0.00 C ATOM 186 C LYS A 16 -0.111 -3.370 -3.412 1.00 0.00 C ATOM 187 O LYS A 16 0.593 -4.346 -3.671 1.00 0.00 O ATOM 188 CB LYS A 16 -1.267 -2.355 -5.384 1.00 0.00 C ATOM 189 CG LYS A 16 -0.868 -3.194 -6.586 1.00 0.00 C ATOM 190 CD LYS A 16 -1.100 -2.448 -7.889 1.00 0.00 C ATOM 191 CE LYS A 16 -2.503 -2.686 -8.426 1.00 0.00 C ATOM 192 NZ LYS A 16 -2.743 -1.950 -9.698 1.00 0.00 N ATOM 0 H LYS A 16 -2.206 -1.519 -3.053 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.862 -4.150 -4.359 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.195 -1.829 -5.610 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.504 -1.596 -5.212 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.184 -3.469 -6.506 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.441 -4.121 -6.590 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.946 -1.381 -7.731 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.367 -2.769 -8.629 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.653 -3.753 -8.590 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.235 -2.372 -7.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.710 -2.138 -10.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.625 -0.929 -9.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.061 -2.267 -10.417 1.00 0.00 H new ATOM 206 N VAL A 17 0.240 -2.439 -2.529 1.00 0.00 N ATOM 207 CA VAL A 17 1.499 -2.514 -1.799 1.00 0.00 C ATOM 208 C VAL A 17 1.496 -3.680 -0.817 1.00 0.00 C ATOM 209 O VAL A 17 2.313 -4.597 -0.922 1.00 0.00 O ATOM 210 CB VAL A 17 1.780 -1.210 -1.029 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.070 -1.327 -0.232 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.840 -0.029 -1.986 1.00 0.00 C ATOM 0 H VAL A 17 -0.331 -1.624 -2.303 1.00 0.00 H new ATOM 0 HA VAL A 17 2.285 -2.667 -2.539 1.00 0.00 H new ATOM 0 HB VAL A 17 0.963 -1.039 -0.328 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.252 -0.396 0.305 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.984 -2.147 0.481 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.900 -1.522 -0.910 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.039 0.884 -1.425 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.636 -0.190 -2.713 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.887 0.066 -2.507 1.00 0.00 H new ATOM 222 N CYS A 18 0.573 -3.641 0.137 1.00 0.00 N ATOM 223 CA CYS A 18 0.462 -4.694 1.139 1.00 0.00 C ATOM 224 C CYS A 18 -0.724 -5.607 0.841 1.00 0.00 C ATOM 225 O CYS A 18 -1.230 -6.294 1.727 1.00 0.00 O ATOM 226 CB CYS A 18 0.313 -4.085 2.535 1.00 0.00 C ATOM 227 SG CYS A 18 -1.102 -2.950 2.703 1.00 0.00 S ATOM 0 H CYS A 18 -0.110 -2.890 0.238 1.00 0.00 H new ATOM 0 HA CYS A 18 1.374 -5.290 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.207 -4.890 3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.228 -3.548 2.785 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.421 -2.478 1.534 1.00 0.00 H new ATOM 232 N SER A 19 -1.161 -5.608 -0.415 1.00 0.00 N ATOM 233 CA SER A 19 -2.289 -6.433 -0.830 1.00 0.00 C ATOM 234 C SER A 19 -3.314 -6.557 0.293 1.00 0.00 C ATOM 235 O SER A 19 -3.929 -7.608 0.476 1.00 0.00 O ATOM 236 CB SER A 19 -1.805 -7.822 -1.250 1.00 0.00 C ATOM 237 OG SER A 19 -1.095 -8.454 -0.199 1.00 0.00 O ATOM 0 H SER A 19 -0.751 -5.047 -1.162 1.00 0.00 H new ATOM 0 HA SER A 19 -2.767 -5.950 -1.682 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.658 -8.436 -1.538 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.163 -7.737 -2.127 1.00 0.00 H new ATOM 0 HG SER A 19 -0.798 -9.341 -0.492 1.00 0.00 H new ATOM 243 N LYS A 20 -3.494 -5.475 1.044 1.00 0.00 N ATOM 244 CA LYS A 20 -4.445 -5.460 2.149 1.00 0.00 C ATOM 245 C LYS A 20 -5.873 -5.306 1.636 1.00 0.00 C ATOM 246 O LYS A 20 -6.092 -4.908 0.493 1.00 0.00 O ATOM 247 CB LYS A 20 -4.114 -4.322 3.118 1.00 0.00 C ATOM 248 CG LYS A 20 -5.021 -4.276 4.335 1.00 0.00 C ATOM 249 CD LYS A 20 -4.543 -3.249 5.348 1.00 0.00 C ATOM 250 CE LYS A 20 -3.576 -3.862 6.348 1.00 0.00 C ATOM 251 NZ LYS A 20 -2.164 -3.769 5.883 1.00 0.00 N ATOM 0 H LYS A 20 -2.993 -4.597 0.907 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.368 -6.411 2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.081 -4.427 3.449 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.184 -3.372 2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.037 -4.035 4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.055 -5.260 4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.056 -2.423 4.829 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.400 -2.832 5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.676 -3.355 7.308 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.837 -4.908 6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.758 -4.724 5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.135 -3.312 4.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.612 -3.206 6.561 1.00 0.00 H new ATOM 265 N ALA A 21 -6.841 -5.622 2.490 1.00 0.00 N ATOM 266 CA ALA A 21 -8.247 -5.515 2.124 1.00 0.00 C ATOM 267 C ALA A 21 -9.014 -4.664 3.131 1.00 0.00 C ATOM 268 O ALA A 21 -8.826 -4.796 4.341 1.00 0.00 O ATOM 269 CB ALA A 21 -8.872 -6.898 2.016 1.00 0.00 C ATOM 0 H ALA A 21 -6.677 -5.954 3.440 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.307 -5.024 1.153 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.923 -6.802 1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.349 -7.475 1.253 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.793 -7.409 2.975 1.00 0.00 H new ATOM 275 N PHE A 22 -9.878 -3.790 2.625 1.00 0.00 N ATOM 276 CA PHE A 22 -10.671 -2.916 3.481 1.00 0.00 C ATOM 277 C PHE A 22 -12.157 -3.037 3.153 1.00 0.00 C ATOM 278 O PHE A 22 -12.534 -3.298 2.010 1.00 0.00 O ATOM 279 CB PHE A 22 -10.219 -1.463 3.321 1.00 0.00 C ATOM 280 CG PHE A 22 -8.727 -1.292 3.357 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.978 -1.385 2.195 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.074 -1.040 4.552 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.605 -1.228 2.224 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.701 -0.882 4.587 1.00 0.00 C ATOM 285 CZ PHE A 22 -5.966 -0.977 3.422 1.00 0.00 C ATOM 0 H PHE A 22 -10.047 -3.668 1.626 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.518 -3.225 4.515 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.599 -1.075 2.376 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.665 -0.863 4.114 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.473 -1.582 1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.644 -0.966 5.467 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.033 -1.302 1.311 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.204 -0.684 5.525 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.893 -0.855 3.448 1.00 0.00 H new ATOM 295 N THR A 23 -12.997 -2.846 4.166 1.00 0.00 N ATOM 296 CA THR A 23 -14.441 -2.935 3.988 1.00 0.00 C ATOM 297 C THR A 23 -14.989 -1.686 3.306 1.00 0.00 C ATOM 298 O THR A 23 -15.895 -1.768 2.477 1.00 0.00 O ATOM 299 CB THR A 23 -15.162 -3.129 5.335 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.579 -3.181 5.129 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.825 -2.000 6.297 1.00 0.00 C ATOM 0 H THR A 23 -12.702 -2.629 5.118 1.00 0.00 H new ATOM 0 HA THR A 23 -14.629 -3.803 3.356 1.00 0.00 H new ATOM 0 HB THR A 23 -14.824 -4.069 5.771 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.030 -3.306 5.990 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.346 -2.159 7.241 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.750 -1.982 6.474 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.138 -1.049 5.866 1.00 0.00 H new ATOM 309 N GLN A 24 -14.433 -0.532 3.660 1.00 0.00 N ATOM 310 CA GLN A 24 -14.868 0.734 3.082 1.00 0.00 C ATOM 311 C GLN A 24 -13.698 1.465 2.432 1.00 0.00 C ATOM 312 O GLN A 24 -12.539 1.241 2.783 1.00 0.00 O ATOM 313 CB GLN A 24 -15.504 1.618 4.156 1.00 0.00 C ATOM 314 CG GLN A 24 -16.935 1.231 4.493 1.00 0.00 C ATOM 315 CD GLN A 24 -17.753 2.403 4.999 1.00 0.00 C ATOM 316 OE1 GLN A 24 -18.209 3.239 4.219 1.00 0.00 O ATOM 317 NE2 GLN A 24 -17.942 2.469 6.312 1.00 0.00 N ATOM 0 H GLN A 24 -13.681 -0.448 4.344 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.610 0.518 2.314 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.900 1.567 5.062 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.486 2.654 3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.413 0.815 3.606 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.927 0.446 5.249 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.545 1.753 6.921 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.484 3.235 6.711 1.00 0.00 H new ATOM 326 N LYS A 25 -14.008 2.341 1.482 1.00 0.00 N ATOM 327 CA LYS A 25 -12.983 3.107 0.783 1.00 0.00 C ATOM 328 C LYS A 25 -12.284 4.074 1.732 1.00 0.00 C ATOM 329 O LYS A 25 -11.071 4.268 1.654 1.00 0.00 O ATOM 330 CB LYS A 25 -13.603 3.880 -0.384 1.00 0.00 C ATOM 331 CG LYS A 25 -14.486 5.036 0.052 1.00 0.00 C ATOM 332 CD LYS A 25 -13.692 6.324 0.186 1.00 0.00 C ATOM 333 CE LYS A 25 -13.473 6.987 -1.166 1.00 0.00 C ATOM 334 NZ LYS A 25 -12.486 8.099 -1.085 1.00 0.00 N ATOM 0 H LYS A 25 -14.962 2.538 1.178 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.243 2.407 0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.805 4.263 -1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.192 3.193 -0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.288 5.176 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.956 4.796 1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.220 7.011 0.848 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.728 6.112 0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.124 6.244 -1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.422 7.370 -1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.629 8.749 -1.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.617 8.615 -0.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.522 7.711 -1.122 1.00 0.00 H new ATOM 348 N ALA A 26 -13.057 4.678 2.630 1.00 0.00 N ATOM 349 CA ALA A 26 -12.510 5.622 3.597 1.00 0.00 C ATOM 350 C ALA A 26 -11.231 5.083 4.228 1.00 0.00 C ATOM 351 O ALA A 26 -10.267 5.821 4.429 1.00 0.00 O ATOM 352 CB ALA A 26 -13.542 5.932 4.672 1.00 0.00 C ATOM 0 H ALA A 26 -14.063 4.530 2.707 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.262 6.543 3.069 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.121 6.638 5.388 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.428 6.368 4.211 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.817 5.012 5.188 1.00 0.00 H new ATOM 358 N HIS A 27 -11.230 3.790 4.540 1.00 0.00 N ATOM 359 CA HIS A 27 -10.068 3.152 5.150 1.00 0.00 C ATOM 360 C HIS A 27 -8.915 3.060 4.155 1.00 0.00 C ATOM 361 O HIS A 27 -7.773 3.384 4.482 1.00 0.00 O ATOM 362 CB HIS A 27 -10.434 1.756 5.656 1.00 0.00 C ATOM 363 CG HIS A 27 -11.241 1.769 6.917 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.445 1.109 7.047 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.010 2.365 8.110 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.920 1.300 8.264 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.068 2.059 8.930 1.00 0.00 N ATOM 0 H HIS A 27 -12.020 3.164 4.381 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.749 3.764 5.994 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.994 1.233 4.881 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.519 1.189 5.826 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.153 2.969 8.369 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.847 0.903 8.650 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.178 2.367 9.896 1.00 0.00 H new ATOM 375 N LEU A 28 -9.221 2.616 2.941 1.00 0.00 N ATOM 376 CA LEU A 28 -8.210 2.480 1.899 1.00 0.00 C ATOM 377 C LEU A 28 -7.609 3.837 1.543 1.00 0.00 C ATOM 378 O LEU A 28 -6.404 4.047 1.677 1.00 0.00 O ATOM 379 CB LEU A 28 -8.818 1.836 0.651 1.00 0.00 C ATOM 380 CG LEU A 28 -7.970 1.901 -0.619 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.917 0.804 -0.614 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.851 1.792 -1.855 1.00 0.00 C ATOM 0 H LEU A 28 -10.161 2.344 2.654 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.415 1.839 2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.026 0.789 0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.776 2.316 0.449 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.461 2.865 -0.644 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.323 0.866 -1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.267 0.928 0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.406 -0.169 -0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.230 1.840 -2.750 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.388 0.844 -1.837 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.567 2.614 -1.865 1.00 0.00 H new ATOM 394 N ALA A 29 -8.458 4.754 1.091 1.00 0.00 N ATOM 395 CA ALA A 29 -8.012 6.091 0.720 1.00 0.00 C ATOM 396 C ALA A 29 -7.024 6.643 1.742 1.00 0.00 C ATOM 397 O ALA A 29 -5.915 7.046 1.391 1.00 0.00 O ATOM 398 CB ALA A 29 -9.205 7.025 0.578 1.00 0.00 C ATOM 0 H ALA A 29 -9.459 4.595 0.973 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.501 6.024 -0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.857 8.020 0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.874 6.646 -0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.740 7.079 1.526 1.00 0.00 H new ATOM 404 N GLN A 30 -7.434 6.659 3.006 1.00 0.00 N ATOM 405 CA GLN A 30 -6.584 7.163 4.078 1.00 0.00 C ATOM 406 C GLN A 30 -5.334 6.304 4.231 1.00 0.00 C ATOM 407 O GLN A 30 -4.234 6.821 4.431 1.00 0.00 O ATOM 408 CB GLN A 30 -7.358 7.198 5.397 1.00 0.00 C ATOM 409 CG GLN A 30 -6.586 7.839 6.539 1.00 0.00 C ATOM 410 CD GLN A 30 -6.219 9.283 6.258 1.00 0.00 C ATOM 411 OE1 GLN A 30 -6.949 9.998 5.571 1.00 0.00 O ATOM 412 NE2 GLN A 30 -5.083 9.720 6.790 1.00 0.00 N ATOM 0 H GLN A 30 -8.349 6.329 3.313 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.277 8.176 3.818 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.289 7.744 5.248 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.627 6.180 5.678 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.184 7.791 7.449 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.677 7.267 6.724 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.509 9.092 7.353 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.785 10.683 6.636 1.00 0.00 H new ATOM 421 N HIS A 31 -5.509 4.990 4.137 1.00 0.00 N ATOM 422 CA HIS A 31 -4.394 4.058 4.265 1.00 0.00 C ATOM 423 C HIS A 31 -3.298 4.381 3.254 1.00 0.00 C ATOM 424 O HIS A 31 -2.160 4.666 3.629 1.00 0.00 O ATOM 425 CB HIS A 31 -4.877 2.621 4.069 1.00 0.00 C ATOM 426 CG HIS A 31 -3.806 1.689 3.593 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.738 1.306 4.377 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.643 1.060 2.405 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.964 0.484 3.692 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.491 0.318 2.492 1.00 0.00 N ATOM 0 H HIS A 31 -6.413 4.546 3.973 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.981 4.160 5.268 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.278 2.249 5.012 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.697 2.617 3.350 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.572 1.610 5.336 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.297 1.129 1.549 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.055 0.025 4.052 1.00 0.00 H new