USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 169:sc= -0.42 USER MOD Set 1.2: A 18 CYS SG : rot -120:sc= -0.189 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.69 X(o=-5,f=-4.9) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.66! C(o=-5!,f=-6.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0294 X(o=-0.029,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 156:sc= -0.0995 (180deg=-0.548) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 25 ASN : amide:sc= -0.752 X(o=-0.75,f=-0.61) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.245 X(o=-0.24,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.363 -4.964 -2.373 1.00 0.00 N ATOM 146 CA TYR A 13 -10.539 -3.891 -1.829 1.00 0.00 C ATOM 147 C TYR A 13 -9.951 -3.036 -2.948 1.00 0.00 C ATOM 148 O TYR A 13 -9.152 -3.511 -3.755 1.00 0.00 O ATOM 149 CB TYR A 13 -9.414 -4.470 -0.970 1.00 0.00 C ATOM 150 CG TYR A 13 -9.901 -5.390 0.127 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.301 -4.885 1.358 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.961 -6.764 -0.068 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.746 -5.721 2.363 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.407 -7.608 0.931 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.798 -7.082 2.144 1.00 0.00 C ATOM 156 OH TYR A 13 -11.241 -7.920 3.142 1.00 0.00 O ATOM 0 HA TYR A 13 -11.173 -3.259 -1.208 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.723 -5.017 -1.612 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.852 -3.651 -0.522 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.263 -3.820 1.532 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.654 -7.180 -1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.051 -5.312 3.315 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.449 -8.674 0.763 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.217 -8.847 2.825 1.00 0.00 H new ATOM 166 N LYS A 14 -10.353 -1.770 -2.989 1.00 0.00 N ATOM 167 CA LYS A 14 -9.867 -0.845 -4.006 1.00 0.00 C ATOM 168 C LYS A 14 -9.141 0.334 -3.366 1.00 0.00 C ATOM 169 O LYS A 14 -9.566 0.851 -2.332 1.00 0.00 O ATOM 170 CB LYS A 14 -11.030 -0.339 -4.862 1.00 0.00 C ATOM 171 CG LYS A 14 -10.613 0.666 -5.921 1.00 0.00 C ATOM 172 CD LYS A 14 -11.764 1.581 -6.307 1.00 0.00 C ATOM 173 CE LYS A 14 -11.304 2.695 -7.234 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.278 3.820 -7.275 1.00 0.00 N ATOM 0 H LYS A 14 -11.015 -1.361 -2.329 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.162 -1.380 -4.642 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.509 -1.189 -5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.776 0.119 -4.212 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.781 1.264 -5.549 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.255 0.137 -6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.545 0.999 -6.796 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.204 2.013 -5.408 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.334 3.066 -6.902 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.166 2.297 -8.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.928 4.559 -7.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.197 3.472 -7.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.391 4.217 -6.320 1.00 0.00 H new ATOM 188 N CYS A 15 -8.046 0.756 -3.988 1.00 0.00 N ATOM 189 CA CYS A 15 -7.261 1.875 -3.481 1.00 0.00 C ATOM 190 C CYS A 15 -7.833 3.205 -3.965 1.00 0.00 C ATOM 191 O CYS A 15 -7.858 3.481 -5.164 1.00 0.00 O ATOM 192 CB CYS A 15 -5.802 1.744 -3.922 1.00 0.00 C ATOM 193 SG CYS A 15 -4.649 2.815 -3.004 1.00 0.00 S ATOM 0 H CYS A 15 -7.682 0.340 -4.845 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.307 1.854 -2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.490 0.706 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.732 1.979 -4.984 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.426 2.473 -3.280 1.00 0.00 H new ATOM 198 N ASN A 16 -8.291 4.024 -3.024 1.00 0.00 N ATOM 199 CA ASN A 16 -8.862 5.324 -3.355 1.00 0.00 C ATOM 200 C ASN A 16 -7.770 6.317 -3.739 1.00 0.00 C ATOM 201 O ASN A 16 -8.052 7.469 -4.067 1.00 0.00 O ATOM 202 CB ASN A 16 -9.667 5.866 -2.172 1.00 0.00 C ATOM 203 CG ASN A 16 -10.877 5.009 -1.855 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.032 4.524 -0.734 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.743 4.818 -2.844 1.00 0.00 N ATOM 0 H ASN A 16 -8.278 3.810 -2.027 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.526 5.194 -4.210 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.024 5.921 -1.293 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.993 6.882 -2.393 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.576 4.250 -2.690 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.575 5.239 -3.758 1.00 0.00 H new ATOM 212 N GLU A 17 -6.522 5.861 -3.696 1.00 0.00 N ATOM 213 CA GLU A 17 -5.387 6.710 -4.039 1.00 0.00 C ATOM 214 C GLU A 17 -5.096 6.650 -5.536 1.00 0.00 C ATOM 215 O GLU A 17 -5.018 7.680 -6.207 1.00 0.00 O ATOM 216 CB GLU A 17 -4.147 6.285 -3.250 1.00 0.00 C ATOM 217 CG GLU A 17 -4.383 6.186 -1.752 1.00 0.00 C ATOM 218 CD GLU A 17 -4.345 7.537 -1.065 1.00 0.00 C ATOM 219 OE1 GLU A 17 -5.361 8.261 -1.126 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.301 7.870 -0.467 1.00 0.00 O ATOM 0 H GLU A 17 -6.271 4.909 -3.427 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.641 7.737 -3.776 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.805 5.318 -3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.345 7.000 -3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.350 5.717 -1.571 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.627 5.537 -1.311 1.00 0.00 H new ATOM 227 N CYS A 18 -4.935 5.437 -6.053 1.00 0.00 N ATOM 228 CA CYS A 18 -4.651 5.240 -7.470 1.00 0.00 C ATOM 229 C CYS A 18 -5.856 4.639 -8.188 1.00 0.00 C ATOM 230 O CYS A 18 -6.236 5.088 -9.268 1.00 0.00 O ATOM 231 CB CYS A 18 -3.433 4.332 -7.646 1.00 0.00 C ATOM 232 SG CYS A 18 -3.577 2.723 -6.804 1.00 0.00 S ATOM 0 H CYS A 18 -4.996 4.575 -5.512 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.436 6.214 -7.911 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.272 4.160 -8.710 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.550 4.849 -7.270 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.623 2.604 -5.929 1.00 0.00 H new ATOM 237 N GLY A 19 -6.454 3.620 -7.577 1.00 0.00 N ATOM 238 CA GLY A 19 -7.609 2.973 -8.172 1.00 0.00 C ATOM 239 C GLY A 19 -7.368 1.504 -8.458 1.00 0.00 C ATOM 240 O GLY A 19 -8.033 0.912 -9.308 1.00 0.00 O ATOM 0 H GLY A 19 -6.159 3.231 -6.681 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.463 3.074 -7.502 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.869 3.483 -9.100 1.00 0.00 H new ATOM 244 N LYS A 20 -6.414 0.914 -7.747 1.00 0.00 N ATOM 245 CA LYS A 20 -6.085 -0.495 -7.927 1.00 0.00 C ATOM 246 C LYS A 20 -6.982 -1.378 -7.066 1.00 0.00 C ATOM 247 O LYS A 20 -7.728 -0.884 -6.220 1.00 0.00 O ATOM 248 CB LYS A 20 -4.617 -0.747 -7.578 1.00 0.00 C ATOM 249 CG LYS A 20 -3.676 -0.597 -8.761 1.00 0.00 C ATOM 250 CD LYS A 20 -2.277 -1.085 -8.426 1.00 0.00 C ATOM 251 CE LYS A 20 -2.156 -2.592 -8.599 1.00 0.00 C ATOM 252 NZ LYS A 20 -2.328 -3.001 -10.021 1.00 0.00 N ATOM 0 H LYS A 20 -5.854 1.390 -7.040 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.252 -0.749 -8.974 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.314 -0.053 -6.794 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.517 -1.753 -7.170 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.065 -1.159 -9.610 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.635 0.449 -9.064 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.552 -0.585 -9.068 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.032 -0.815 -7.399 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.181 -2.922 -8.241 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.906 -3.090 -7.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.857 -3.915 -10.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.341 -3.092 -10.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.905 -2.282 -10.643 1.00 0.00 H new ATOM 266 N VAL A 21 -6.904 -2.687 -7.285 1.00 0.00 N ATOM 267 CA VAL A 21 -7.707 -3.639 -6.527 1.00 0.00 C ATOM 268 C VAL A 21 -6.891 -4.870 -6.152 1.00 0.00 C ATOM 269 O VAL A 21 -6.059 -5.338 -6.930 1.00 0.00 O ATOM 270 CB VAL A 21 -8.950 -4.083 -7.321 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.837 -4.976 -6.468 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.723 -2.871 -7.821 1.00 0.00 C ATOM 0 H VAL A 21 -6.292 -3.112 -7.982 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.028 -3.129 -5.619 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.621 -4.658 -8.186 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.710 -5.280 -7.045 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.277 -5.861 -6.164 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.160 -4.429 -5.583 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.598 -3.203 -8.380 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.042 -2.267 -6.971 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.083 -2.274 -8.470 1.00 0.00 H new ATOM 282 N PHE A 22 -7.134 -5.393 -4.954 1.00 0.00 N ATOM 283 CA PHE A 22 -6.421 -6.571 -4.474 1.00 0.00 C ATOM 284 C PHE A 22 -7.375 -7.538 -3.780 1.00 0.00 C ATOM 285 O PHE A 22 -8.050 -7.179 -2.815 1.00 0.00 O ATOM 286 CB PHE A 22 -5.304 -6.160 -3.513 1.00 0.00 C ATOM 287 CG PHE A 22 -4.506 -4.981 -3.990 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.048 -3.706 -3.967 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.213 -5.147 -4.461 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.315 -2.619 -4.406 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.476 -4.064 -4.901 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.028 -2.798 -4.872 1.00 0.00 C ATOM 0 H PHE A 22 -7.820 -5.019 -4.298 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.983 -7.076 -5.335 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.740 -5.925 -2.542 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.633 -7.006 -3.365 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.054 -3.560 -3.602 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.776 -6.135 -4.484 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.749 -1.630 -4.384 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.470 -4.207 -5.267 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.454 -1.950 -5.213 1.00 0.00 H new ATOM 302 N THR A 23 -7.425 -8.770 -4.279 1.00 0.00 N ATOM 303 CA THR A 23 -8.297 -9.790 -3.709 1.00 0.00 C ATOM 304 C THR A 23 -8.200 -9.809 -2.188 1.00 0.00 C ATOM 305 O THR A 23 -9.206 -9.957 -1.495 1.00 0.00 O ATOM 306 CB THR A 23 -7.952 -11.190 -4.252 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.569 -11.479 -4.019 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.251 -11.282 -5.741 1.00 0.00 C ATOM 0 H THR A 23 -6.872 -9.085 -5.076 1.00 0.00 H new ATOM 0 HA THR A 23 -9.316 -9.535 -4.002 1.00 0.00 H new ATOM 0 HB THR A 23 -8.568 -11.921 -3.728 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.358 -12.371 -4.365 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.999 -12.279 -6.102 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.310 -11.091 -5.912 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.658 -10.542 -6.278 1.00 0.00 H new ATOM 316 N GLN A 24 -6.983 -9.658 -1.675 1.00 0.00 N ATOM 317 CA GLN A 24 -6.756 -9.658 -0.235 1.00 0.00 C ATOM 318 C GLN A 24 -6.381 -8.264 0.257 1.00 0.00 C ATOM 319 O GLN A 24 -5.503 -7.612 -0.306 1.00 0.00 O ATOM 320 CB GLN A 24 -5.653 -10.654 0.129 1.00 0.00 C ATOM 321 CG GLN A 24 -5.988 -12.092 -0.232 1.00 0.00 C ATOM 322 CD GLN A 24 -4.871 -13.056 0.113 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.937 -13.248 -0.667 1.00 0.00 O ATOM 324 NE2 GLN A 24 -4.960 -13.670 1.287 1.00 0.00 N ATOM 0 H GLN A 24 -6.140 -9.534 -2.235 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.683 -9.959 0.253 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.733 -10.366 -0.379 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.459 -10.593 1.200 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.896 -12.392 0.291 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.200 -12.155 -1.299 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.751 -13.481 1.903 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.237 -14.330 1.573 1.00 0.00 H new ATOM 333 N ASN A 25 -7.053 -7.814 1.311 1.00 0.00 N ATOM 334 CA ASN A 25 -6.791 -6.496 1.879 1.00 0.00 C ATOM 335 C ASN A 25 -5.313 -6.335 2.221 1.00 0.00 C ATOM 336 O ASN A 25 -4.721 -5.282 1.982 1.00 0.00 O ATOM 337 CB ASN A 25 -7.642 -6.279 3.132 1.00 0.00 C ATOM 338 CG ASN A 25 -6.959 -6.782 4.389 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.399 -6.002 5.159 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.003 -8.092 4.601 1.00 0.00 N ATOM 0 H ASN A 25 -7.783 -8.342 1.789 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.057 -5.747 1.133 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.860 -5.216 3.240 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.598 -6.790 3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.561 -8.490 5.430 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.479 -8.701 3.935 1.00 0.00 H new ATOM 347 N SER A 26 -4.722 -7.386 2.780 1.00 0.00 N ATOM 348 CA SER A 26 -3.314 -7.361 3.158 1.00 0.00 C ATOM 349 C SER A 26 -2.449 -6.876 1.999 1.00 0.00 C ATOM 350 O SER A 26 -1.533 -6.075 2.185 1.00 0.00 O ATOM 351 CB SER A 26 -2.858 -8.752 3.602 1.00 0.00 C ATOM 352 OG SER A 26 -3.261 -9.020 4.934 1.00 0.00 O ATOM 0 H SER A 26 -5.197 -8.266 2.981 1.00 0.00 H new ATOM 0 HA SER A 26 -3.199 -6.666 3.990 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.275 -9.505 2.934 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.773 -8.824 3.526 1.00 0.00 H new ATOM 0 HG SER A 26 -2.959 -9.916 5.193 1.00 0.00 H new ATOM 358 N HIS A 27 -2.747 -7.368 0.800 1.00 0.00 N ATOM 359 CA HIS A 27 -1.998 -6.985 -0.391 1.00 0.00 C ATOM 360 C HIS A 27 -2.173 -5.499 -0.689 1.00 0.00 C ATOM 361 O HIS A 27 -1.282 -4.858 -1.246 1.00 0.00 O ATOM 362 CB HIS A 27 -2.451 -7.815 -1.593 1.00 0.00 C ATOM 363 CG HIS A 27 -2.107 -9.268 -1.481 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.974 -10.097 -2.575 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.867 -10.040 -0.395 1.00 0.00 C ATOM 366 CE1 HIS A 27 -1.669 -11.316 -2.168 1.00 0.00 C ATOM 367 NE2 HIS A 27 -1.597 -11.308 -0.849 1.00 0.00 N ATOM 0 H HIS A 27 -3.502 -8.032 0.628 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.942 -7.178 -0.203 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.530 -7.713 -1.708 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.994 -7.411 -2.496 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.885 -9.719 0.636 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.506 -12.173 -2.805 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.377 -12.113 -0.263 1.00 0.00 H new ATOM 375 N LEU A 28 -3.328 -4.958 -0.315 1.00 0.00 N ATOM 376 CA LEU A 28 -3.621 -3.547 -0.543 1.00 0.00 C ATOM 377 C LEU A 28 -2.918 -2.672 0.489 1.00 0.00 C ATOM 378 O LEU A 28 -2.195 -1.740 0.138 1.00 0.00 O ATOM 379 CB LEU A 28 -5.130 -3.305 -0.492 1.00 0.00 C ATOM 380 CG LEU A 28 -5.572 -1.845 -0.376 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.071 -1.040 -1.564 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.087 -1.754 -0.267 1.00 0.00 C ATOM 0 H LEU A 28 -4.076 -5.475 0.147 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.250 -3.279 -1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.576 -3.729 -1.392 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.538 -3.856 0.356 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.137 -1.424 0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.395 -0.004 -1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.982 -1.078 -1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.476 -1.460 -2.485 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.384 -0.708 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.543 -2.192 -1.155 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.421 -2.296 0.617 1.00 0.00 H new ATOM 394 N ALA A 29 -3.134 -2.979 1.764 1.00 0.00 N ATOM 395 CA ALA A 29 -2.518 -2.224 2.848 1.00 0.00 C ATOM 396 C ALA A 29 -1.035 -1.989 2.580 1.00 0.00 C ATOM 397 O ALA A 29 -0.549 -0.862 2.671 1.00 0.00 O ATOM 398 CB ALA A 29 -2.709 -2.948 4.172 1.00 0.00 C ATOM 0 H ALA A 29 -3.732 -3.746 2.072 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.009 -1.252 2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.244 -2.372 4.972 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.774 -3.058 4.376 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.246 -3.933 4.118 1.00 0.00 H new ATOM 404 N ARG A 30 -0.322 -3.061 2.250 1.00 0.00 N ATOM 405 CA ARG A 30 1.106 -2.971 1.971 1.00 0.00 C ATOM 406 C ARG A 30 1.372 -2.049 0.784 1.00 0.00 C ATOM 407 O ARG A 30 2.357 -1.310 0.767 1.00 0.00 O ATOM 408 CB ARG A 30 1.681 -4.361 1.689 1.00 0.00 C ATOM 409 CG ARG A 30 1.253 -4.937 0.349 1.00 0.00 C ATOM 410 CD ARG A 30 2.073 -6.163 -0.019 1.00 0.00 C ATOM 411 NE ARG A 30 1.471 -6.917 -1.115 1.00 0.00 N ATOM 412 CZ ARG A 30 2.113 -7.853 -1.803 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.372 -8.150 -1.510 1.00 0.00 N ATOM 414 NH2 ARG A 30 1.497 -8.496 -2.787 1.00 0.00 N ATOM 0 H ARG A 30 -0.710 -4.001 2.169 1.00 0.00 H new ATOM 0 HA ARG A 30 1.596 -2.553 2.850 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.769 -4.308 1.721 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.371 -5.041 2.483 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.197 -5.203 0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.363 -4.178 -0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.079 -5.854 -0.302 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.171 -6.809 0.854 1.00 0.00 H new ATOM 0 HE ARG A 30 0.504 -6.713 -1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.849 -7.659 -0.754 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.863 -8.870 -2.040 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.529 -8.271 -3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.992 -9.215 -3.315 1.00 0.00 H new ATOM 428 N HIS A 31 0.487 -2.099 -0.207 1.00 0.00 N ATOM 429 CA HIS A 31 0.626 -1.268 -1.398 1.00 0.00 C ATOM 430 C HIS A 31 0.454 0.208 -1.053 1.00 0.00 C ATOM 431 O HIS A 31 1.291 1.039 -1.408 1.00 0.00 O ATOM 432 CB HIS A 31 -0.400 -1.680 -2.455 1.00 0.00 C ATOM 433 CG HIS A 31 -0.838 -0.551 -3.335 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.109 -0.116 -4.422 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.940 0.234 -3.286 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.742 0.888 -5.002 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.857 1.120 -4.332 1.00 0.00 N ATOM 0 H HIS A 31 -0.333 -2.705 -0.209 1.00 0.00 H new ATOM 0 HA HIS A 31 1.629 -1.415 -1.799 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.026 -2.469 -3.075 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.273 -2.102 -1.957 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.781 -0.508 -4.730 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.737 0.174 -2.559 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.405 1.427 -5.875 1.00 0.00 H new ATOM 445 N ARG A 32 -0.635 0.527 -0.361 1.00 0.00 N ATOM 446 CA ARG A 32 -0.916 1.903 0.029 1.00 0.00 C ATOM 447 C ARG A 32 0.365 2.626 0.434 1.00 0.00 C ATOM 448 O ARG A 32 0.457 3.849 0.335 1.00 0.00 O ATOM 449 CB ARG A 32 -1.918 1.933 1.185 1.00 0.00 C ATOM 450 CG ARG A 32 -3.268 1.327 0.836 1.00 0.00 C ATOM 451 CD ARG A 32 -4.155 1.199 2.064 1.00 0.00 C ATOM 452 NE ARG A 32 -4.925 2.416 2.313 1.00 0.00 N ATOM 453 CZ ARG A 32 -6.057 2.440 3.007 1.00 0.00 C ATOM 454 NH1 ARG A 32 -6.549 1.320 3.519 1.00 0.00 N ATOM 455 NH2 ARG A 32 -6.700 3.586 3.190 1.00 0.00 N ATOM 0 H ARG A 32 -1.337 -0.149 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.347 2.417 -0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.496 1.395 2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.064 2.966 1.502 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.765 1.947 0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.122 0.344 0.387 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.837 0.359 1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.539 0.976 2.935 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.574 3.295 1.933 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.058 0.437 3.380 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.419 1.342 4.052 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.325 4.450 2.797 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.569 3.603 3.723 1.00 0.00 H new ATOM 469 N GLY A 33 1.352 1.861 0.890 1.00 0.00 N ATOM 470 CA GLY A 33 2.614 2.446 1.304 1.00 0.00 C ATOM 471 C GLY A 33 3.245 3.292 0.215 1.00 0.00 C ATOM 472 O GLY A 33 3.721 4.397 0.477 1.00 0.00 O ATOM 0 H GLY A 33 1.300 0.846 0.980 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.453 3.060 2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.304 1.651 1.588 1.00 0.00 H new ATOM 476 N ILE A 34 3.250 2.772 -1.007 1.00 0.00 N ATOM 477 CA ILE A 34 3.828 3.488 -2.138 1.00 0.00 C ATOM 478 C ILE A 34 3.273 4.905 -2.234 1.00 0.00 C ATOM 479 O ILE A 34 3.904 5.793 -2.809 1.00 0.00 O ATOM 480 CB ILE A 34 3.560 2.753 -3.465 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.070 2.801 -3.809 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.044 1.313 -3.380 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.793 2.803 -5.296 1.00 0.00 C ATOM 0 H ILE A 34 2.861 1.858 -1.240 1.00 0.00 H new ATOM 0 HA ILE A 34 4.904 3.533 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 34 4.113 3.255 -4.259 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.573 1.943 -3.356 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.631 3.694 -3.365 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.848 0.807 -4.325 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.115 1.300 -3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.517 0.799 -2.577 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.717 2.838 -5.466 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.261 3.675 -5.752 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.201 1.897 -5.743 1.00 0.00 H new ATOM 495 N HIS A 35 2.088 5.110 -1.667 1.00 0.00 N ATOM 496 CA HIS A 35 1.449 6.421 -1.686 1.00 0.00 C ATOM 497 C HIS A 35 1.969 7.296 -0.550 1.00 0.00 C ATOM 498 O HIS A 35 2.502 8.383 -0.782 1.00 0.00 O ATOM 499 CB HIS A 35 -0.069 6.273 -1.577 1.00 0.00 C ATOM 500 CG HIS A 35 -0.707 5.714 -2.811 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.637 6.334 -4.041 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.428 4.585 -3.001 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.290 5.611 -4.934 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.779 4.544 -4.329 1.00 0.00 N ATOM 0 H HIS A 35 1.552 4.386 -1.189 1.00 0.00 H new ATOM 0 HA HIS A 35 1.693 6.903 -2.633 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.303 5.625 -0.732 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.506 7.248 -1.362 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.156 7.213 -4.232 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.681 3.852 -2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.404 5.852 -5.981 1.00 0.00 H new