USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 205 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 139:sc= -1.46 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.741 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.487 K(o=-7,f=-8.2) USER MOD Set 1.4: A 32 GLN : amide:sc= -2.18! K(o=-7!,f=-4.6) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.13 K(o=-7,f=-11!) USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= -0.645 (180deg=-0.821) USER MOD Single : A 16 ASN : amide:sc= -0.485 K(o=-0.49,f=-2.4!) USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0504) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.252 USER MOD Single : A 23 THR OG1 : rot -46:sc= 1.08 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.383 USER MOD Single : A 29 THR OG1 : rot 75:sc= 0.149 USER MOD Single : A 36 THR OG1 : rot -60:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.386 -8.820 -5.630 1.00 0.00 N ATOM 128 CA LEU A 12 -3.011 -7.904 -6.578 1.00 0.00 C ATOM 129 C LEU A 12 -2.138 -6.674 -6.803 1.00 0.00 C ATOM 130 O LEU A 12 -2.294 -5.962 -7.796 1.00 0.00 O ATOM 131 CB LEU A 12 -4.391 -7.479 -6.072 1.00 0.00 C ATOM 132 CG LEU A 12 -4.595 -7.527 -4.557 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.648 -8.967 -4.071 1.00 0.00 C ATOM 134 CD2 LEU A 12 -3.488 -6.762 -3.846 1.00 0.00 C ATOM 0 HA LEU A 12 -3.124 -8.425 -7.529 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.583 -6.461 -6.412 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.140 -8.118 -6.540 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.547 -7.051 -4.322 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.794 -8.981 -2.991 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.476 -9.484 -4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.712 -9.469 -4.318 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.649 -6.806 -2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.524 -7.209 -4.088 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.497 -5.722 -4.172 1.00 0.00 H new ATOM 146 N PHE A 13 -1.218 -6.429 -5.876 1.00 0.00 N ATOM 147 CA PHE A 13 -0.319 -5.286 -5.974 1.00 0.00 C ATOM 148 C PHE A 13 1.117 -5.694 -5.658 1.00 0.00 C ATOM 149 O PHE A 13 1.358 -6.566 -4.824 1.00 0.00 O ATOM 150 CB PHE A 13 -0.766 -4.175 -5.021 1.00 0.00 C ATOM 151 CG PHE A 13 -2.247 -3.924 -5.046 1.00 0.00 C ATOM 152 CD1 PHE A 13 -2.905 -3.704 -6.246 1.00 0.00 C ATOM 153 CD2 PHE A 13 -2.981 -3.907 -3.871 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.267 -3.472 -6.272 1.00 0.00 C ATOM 155 CE2 PHE A 13 -4.343 -3.676 -3.891 1.00 0.00 C ATOM 156 CZ PHE A 13 -4.987 -3.459 -5.094 1.00 0.00 C ATOM 0 H PHE A 13 -1.076 -7.007 -5.048 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.356 -4.914 -6.998 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.467 -4.436 -4.006 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.245 -3.253 -5.280 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.347 -3.714 -7.171 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.482 -4.076 -2.928 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.768 -3.301 -7.213 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.903 -3.665 -2.968 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.052 -3.280 -5.113 1.00 0.00 H new ATOM 166 N LYS A 14 2.069 -5.057 -6.333 1.00 0.00 N ATOM 167 CA LYS A 14 3.482 -5.352 -6.126 1.00 0.00 C ATOM 168 C LYS A 14 4.303 -4.068 -6.076 1.00 0.00 C ATOM 169 O LYS A 14 4.550 -3.435 -7.103 1.00 0.00 O ATOM 170 CB LYS A 14 4.003 -6.260 -7.243 1.00 0.00 C ATOM 171 CG LYS A 14 5.511 -6.209 -7.413 1.00 0.00 C ATOM 172 CD LYS A 14 6.226 -6.907 -6.268 1.00 0.00 C ATOM 173 CE LYS A 14 7.597 -6.299 -6.013 1.00 0.00 C ATOM 174 NZ LYS A 14 8.560 -7.304 -5.484 1.00 0.00 N ATOM 0 H LYS A 14 1.887 -4.333 -7.028 1.00 0.00 H new ATOM 0 HA LYS A 14 3.585 -5.866 -5.170 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.704 -7.287 -7.034 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.530 -5.975 -8.183 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.788 -6.680 -8.356 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.837 -5.170 -7.467 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.622 -6.837 -5.364 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.334 -7.967 -6.497 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.985 -5.877 -6.940 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.503 -5.477 -5.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.525 -6.918 -5.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.323 -7.526 -4.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.506 -8.171 -6.056 1.00 0.00 H new ATOM 188 N CYS A 15 4.725 -3.688 -4.874 1.00 0.00 N ATOM 189 CA CYS A 15 5.520 -2.480 -4.689 1.00 0.00 C ATOM 190 C CYS A 15 6.998 -2.756 -4.952 1.00 0.00 C ATOM 191 O CYS A 15 7.669 -3.412 -4.156 1.00 0.00 O ATOM 192 CB CYS A 15 5.336 -1.936 -3.271 1.00 0.00 C ATOM 193 SG CYS A 15 6.362 -0.477 -2.895 1.00 0.00 S ATOM 0 H CYS A 15 4.529 -4.200 -4.014 1.00 0.00 H new ATOM 0 HA CYS A 15 5.175 -1.734 -5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.287 -1.677 -3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.571 -2.726 -2.557 1.00 0.00 H new ATOM 0 HG CYS A 15 5.663 0.381 -2.213 1.00 0.00 H new ATOM 198 N ASN A 16 7.498 -2.249 -6.074 1.00 0.00 N ATOM 199 CA ASN A 16 8.897 -2.440 -6.442 1.00 0.00 C ATOM 200 C ASN A 16 9.799 -1.483 -5.670 1.00 0.00 C ATOM 201 O ASN A 16 10.715 -0.887 -6.235 1.00 0.00 O ATOM 202 CB ASN A 16 9.082 -2.232 -7.947 1.00 0.00 C ATOM 203 CG ASN A 16 8.102 -3.047 -8.769 1.00 0.00 C ATOM 204 OD1 ASN A 16 8.022 -4.267 -8.630 1.00 0.00 O ATOM 205 ND2 ASN A 16 7.350 -2.373 -9.631 1.00 0.00 N ATOM 0 H ASN A 16 6.956 -1.703 -6.744 1.00 0.00 H new ATOM 0 HA ASN A 16 9.178 -3.461 -6.185 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.958 -1.175 -8.183 1.00 0.00 H new ATOM 0 HB3 ASN A 16 10.100 -2.504 -8.226 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.672 -2.867 -10.211 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.450 -1.361 -9.713 1.00 0.00 H new ATOM 212 N GLU A 17 9.532 -1.342 -4.375 1.00 0.00 N ATOM 213 CA GLU A 17 10.321 -0.457 -3.526 1.00 0.00 C ATOM 214 C GLU A 17 10.670 -1.138 -2.206 1.00 0.00 C ATOM 215 O GLU A 17 11.815 -1.095 -1.756 1.00 0.00 O ATOM 216 CB GLU A 17 9.557 0.841 -3.256 1.00 0.00 C ATOM 217 CG GLU A 17 8.844 1.394 -4.480 1.00 0.00 C ATOM 218 CD GLU A 17 8.725 2.905 -4.452 1.00 0.00 C ATOM 219 OE1 GLU A 17 9.763 3.585 -4.586 1.00 0.00 O ATOM 220 OE2 GLU A 17 7.592 3.407 -4.297 1.00 0.00 O ATOM 0 H GLU A 17 8.777 -1.828 -3.892 1.00 0.00 H new ATOM 0 HA GLU A 17 11.247 -0.223 -4.050 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.825 0.664 -2.468 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.253 1.591 -2.882 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.384 1.092 -5.378 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.848 0.956 -4.545 1.00 0.00 H new ATOM 227 N CYS A 18 9.674 -1.765 -1.589 1.00 0.00 N ATOM 228 CA CYS A 18 9.873 -2.455 -0.320 1.00 0.00 C ATOM 229 C CYS A 18 9.222 -3.835 -0.343 1.00 0.00 C ATOM 230 O CYS A 18 9.163 -4.523 0.676 1.00 0.00 O ATOM 231 CB CYS A 18 9.297 -1.626 0.830 1.00 0.00 C ATOM 232 SG CYS A 18 7.487 -1.428 0.771 1.00 0.00 S ATOM 0 H CYS A 18 8.720 -1.809 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 18 10.945 -2.581 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.570 -2.096 1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.760 -0.639 0.820 1.00 0.00 H new ATOM 0 HG CYS A 18 7.122 -1.135 -0.442 1.00 0.00 H new ATOM 237 N LYS A 19 8.735 -4.233 -1.513 1.00 0.00 N ATOM 238 CA LYS A 19 8.089 -5.531 -1.672 1.00 0.00 C ATOM 239 C LYS A 19 6.930 -5.686 -0.693 1.00 0.00 C ATOM 240 O LYS A 19 6.820 -6.697 0.001 1.00 0.00 O ATOM 241 CB LYS A 19 9.104 -6.657 -1.459 1.00 0.00 C ATOM 242 CG LYS A 19 10.216 -6.677 -2.493 1.00 0.00 C ATOM 243 CD LYS A 19 11.250 -5.598 -2.221 1.00 0.00 C ATOM 244 CE LYS A 19 12.475 -5.763 -3.106 1.00 0.00 C ATOM 245 NZ LYS A 19 13.328 -6.902 -2.666 1.00 0.00 N ATOM 0 H LYS A 19 8.775 -3.675 -2.366 1.00 0.00 H new ATOM 0 HA LYS A 19 7.695 -5.591 -2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.544 -6.556 -0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.582 -7.614 -1.480 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.699 -7.654 -2.490 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.792 -6.534 -3.487 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.807 -4.617 -2.391 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.549 -5.635 -1.174 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.159 -5.923 -4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.061 -4.844 -3.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.217 -6.899 -3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.539 -6.807 -1.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.825 -7.797 -2.832 1.00 0.00 H new ATOM 259 N LYS A 20 6.066 -4.677 -0.642 1.00 0.00 N ATOM 260 CA LYS A 20 4.913 -4.701 0.249 1.00 0.00 C ATOM 261 C LYS A 20 3.619 -4.484 -0.529 1.00 0.00 C ATOM 262 O LYS A 20 3.612 -3.833 -1.575 1.00 0.00 O ATOM 263 CB LYS A 20 5.056 -3.628 1.331 1.00 0.00 C ATOM 264 CG LYS A 20 3.992 -3.709 2.413 1.00 0.00 C ATOM 265 CD LYS A 20 3.967 -2.451 3.264 1.00 0.00 C ATOM 266 CE LYS A 20 3.551 -2.755 4.695 1.00 0.00 C ATOM 267 NZ LYS A 20 3.154 -1.523 5.432 1.00 0.00 N ATOM 0 H LYS A 20 6.143 -3.832 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 20 4.872 -5.682 0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.039 -3.718 1.793 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.013 -2.644 0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.015 -3.858 1.954 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.182 -4.575 3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.954 -1.989 3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.276 -1.729 2.828 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.719 -3.459 4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.375 -3.241 5.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.878 -1.773 6.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.956 -0.862 5.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.351 -1.073 4.948 1.00 0.00 H new ATOM 281 N THR A 21 2.523 -5.032 -0.012 1.00 0.00 N ATOM 282 CA THR A 21 1.224 -4.897 -0.658 1.00 0.00 C ATOM 283 C THR A 21 0.160 -4.444 0.336 1.00 0.00 C ATOM 284 O THR A 21 0.416 -4.356 1.537 1.00 0.00 O ATOM 285 CB THR A 21 0.776 -6.223 -1.301 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.420 -6.020 -2.061 1.00 0.00 O ATOM 287 CG2 THR A 21 0.535 -7.286 -0.239 1.00 0.00 C ATOM 0 H THR A 21 2.510 -5.573 0.852 1.00 0.00 H new ATOM 0 HA THR A 21 1.336 -4.143 -1.437 1.00 0.00 H new ATOM 0 HB THR A 21 1.571 -6.567 -1.962 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.697 -6.868 -2.468 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.220 -8.213 -0.717 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.456 -7.460 0.317 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.243 -6.947 0.445 1.00 0.00 H new ATOM 295 N PHE A 22 -1.034 -4.157 -0.172 1.00 0.00 N ATOM 296 CA PHE A 22 -2.137 -3.712 0.671 1.00 0.00 C ATOM 297 C PHE A 22 -3.467 -4.257 0.159 1.00 0.00 C ATOM 298 O PHE A 22 -3.598 -4.607 -1.014 1.00 0.00 O ATOM 299 CB PHE A 22 -2.184 -2.183 0.720 1.00 0.00 C ATOM 300 CG PHE A 22 -0.948 -1.564 1.307 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.251 -1.588 0.613 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.985 -0.958 2.552 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.390 -1.019 1.149 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.151 -0.387 3.093 1.00 0.00 C ATOM 305 CZ PHE A 22 1.341 -0.418 2.392 1.00 0.00 C ATOM 0 H PHE A 22 -1.262 -4.225 -1.164 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.971 -4.096 1.677 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.328 -1.799 -0.290 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.049 -1.873 1.306 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.296 -2.057 -0.359 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.912 -0.932 3.106 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.318 -1.044 0.597 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.109 0.084 4.064 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.230 0.026 2.814 1.00 0.00 H new ATOM 315 N THR A 23 -4.453 -4.327 1.049 1.00 0.00 N ATOM 316 CA THR A 23 -5.772 -4.830 0.689 1.00 0.00 C ATOM 317 C THR A 23 -6.650 -3.719 0.123 1.00 0.00 C ATOM 318 O THR A 23 -7.870 -3.858 0.047 1.00 0.00 O ATOM 319 CB THR A 23 -6.482 -5.462 1.902 1.00 0.00 C ATOM 320 OG1 THR A 23 -7.723 -6.047 1.493 1.00 0.00 O ATOM 321 CG2 THR A 23 -6.738 -4.421 2.982 1.00 0.00 C ATOM 0 H THR A 23 -4.362 -4.041 2.024 1.00 0.00 H new ATOM 0 HA THR A 23 -5.621 -5.594 -0.074 1.00 0.00 H new ATOM 0 HB THR A 23 -5.833 -6.236 2.312 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.205 -5.420 0.914 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.240 -4.890 3.828 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.789 -3.998 3.312 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.369 -3.628 2.581 1.00 0.00 H new ATOM 329 N GLN A 24 -6.019 -2.618 -0.273 1.00 0.00 N ATOM 330 CA GLN A 24 -6.744 -1.483 -0.832 1.00 0.00 C ATOM 331 C GLN A 24 -5.857 -0.684 -1.781 1.00 0.00 C ATOM 332 O GLN A 24 -4.866 -0.086 -1.363 1.00 0.00 O ATOM 333 CB GLN A 24 -7.259 -0.578 0.288 1.00 0.00 C ATOM 334 CG GLN A 24 -8.635 -0.969 0.802 1.00 0.00 C ATOM 335 CD GLN A 24 -9.228 0.072 1.732 1.00 0.00 C ATOM 336 OE1 GLN A 24 -9.407 1.229 1.353 1.00 0.00 O ATOM 337 NE2 GLN A 24 -9.536 -0.336 2.958 1.00 0.00 N ATOM 0 H GLN A 24 -5.009 -2.488 -0.217 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.593 -1.869 -1.396 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.551 -0.600 1.116 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.294 0.450 -0.074 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.306 -1.119 -0.044 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.566 -1.922 1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.371 -1.305 3.230 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.938 0.320 3.628 1.00 0.00 H new ATOM 346 N SER A 25 -6.218 -0.680 -3.060 1.00 0.00 N ATOM 347 CA SER A 25 -5.452 0.042 -4.069 1.00 0.00 C ATOM 348 C SER A 25 -5.001 1.400 -3.540 1.00 0.00 C ATOM 349 O SER A 25 -3.888 1.847 -3.815 1.00 0.00 O ATOM 350 CB SER A 25 -6.287 0.227 -5.338 1.00 0.00 C ATOM 351 OG SER A 25 -7.487 0.928 -5.060 1.00 0.00 O ATOM 0 H SER A 25 -7.037 -1.169 -3.422 1.00 0.00 H new ATOM 0 HA SER A 25 -4.567 -0.547 -4.308 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.707 0.773 -6.082 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.522 -0.747 -5.768 1.00 0.00 H new ATOM 0 HG SER A 25 -8.002 1.035 -5.887 1.00 0.00 H new ATOM 357 N SER A 26 -5.875 2.051 -2.778 1.00 0.00 N ATOM 358 CA SER A 26 -5.569 3.360 -2.213 1.00 0.00 C ATOM 359 C SER A 26 -4.486 3.250 -1.144 1.00 0.00 C ATOM 360 O SER A 26 -3.644 4.137 -1.005 1.00 0.00 O ATOM 361 CB SER A 26 -6.830 3.987 -1.615 1.00 0.00 C ATOM 362 OG SER A 26 -6.588 5.319 -1.197 1.00 0.00 O ATOM 0 H SER A 26 -6.800 1.693 -2.538 1.00 0.00 H new ATOM 0 HA SER A 26 -5.199 3.998 -3.016 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.632 3.974 -2.353 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.169 3.392 -0.767 1.00 0.00 H new ATOM 0 HG SER A 26 -7.409 5.698 -0.820 1.00 0.00 H new ATOM 368 N SER A 27 -4.515 2.156 -0.390 1.00 0.00 N ATOM 369 CA SER A 27 -3.539 1.931 0.669 1.00 0.00 C ATOM 370 C SER A 27 -2.123 1.896 0.104 1.00 0.00 C ATOM 371 O SER A 27 -1.195 2.458 0.688 1.00 0.00 O ATOM 372 CB SER A 27 -3.841 0.621 1.400 1.00 0.00 C ATOM 373 OG SER A 27 -4.977 0.755 2.237 1.00 0.00 O ATOM 0 H SER A 27 -5.204 1.411 -0.493 1.00 0.00 H new ATOM 0 HA SER A 27 -3.609 2.758 1.376 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.012 -0.173 0.674 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.978 0.327 1.997 1.00 0.00 H new ATOM 0 HG SER A 27 -5.150 -0.096 2.692 1.00 0.00 H new ATOM 379 N LEU A 28 -1.963 1.232 -1.035 1.00 0.00 N ATOM 380 CA LEU A 28 -0.660 1.123 -1.682 1.00 0.00 C ATOM 381 C LEU A 28 -0.190 2.481 -2.194 1.00 0.00 C ATOM 382 O LEU A 28 0.916 2.924 -1.886 1.00 0.00 O ATOM 383 CB LEU A 28 -0.724 0.123 -2.837 1.00 0.00 C ATOM 384 CG LEU A 28 0.436 0.172 -3.832 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.767 0.043 -3.107 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.288 -0.924 -4.878 1.00 0.00 C ATOM 0 H LEU A 28 -2.720 0.760 -1.530 1.00 0.00 H new ATOM 0 HA LEU A 28 0.057 0.768 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.775 -0.882 -2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.652 0.288 -3.384 1.00 0.00 H new ATOM 0 HG LEU A 28 0.414 1.136 -4.339 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.581 0.080 -3.831 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.876 0.863 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.800 -0.906 -2.573 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.122 -0.874 -5.578 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.284 -1.897 -4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.648 -0.787 -5.419 1.00 0.00 H new ATOM 398 N THR A 29 -1.040 3.138 -2.977 1.00 0.00 N ATOM 399 CA THR A 29 -0.713 4.446 -3.532 1.00 0.00 C ATOM 400 C THR A 29 -0.238 5.401 -2.443 1.00 0.00 C ATOM 401 O THR A 29 0.837 5.992 -2.548 1.00 0.00 O ATOM 402 CB THR A 29 -1.924 5.068 -4.253 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.372 4.198 -5.297 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.565 6.427 -4.836 1.00 0.00 C ATOM 0 H THR A 29 -1.960 2.786 -3.241 1.00 0.00 H new ATOM 0 HA THR A 29 0.090 4.293 -4.253 1.00 0.00 H new ATOM 0 HB THR A 29 -2.724 5.202 -3.525 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.853 3.439 -4.906 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.435 6.848 -5.340 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.252 7.096 -4.034 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.751 6.312 -5.552 1.00 0.00 H new ATOM 412 N VAL A 30 -1.045 5.548 -1.397 1.00 0.00 N ATOM 413 CA VAL A 30 -0.706 6.431 -0.288 1.00 0.00 C ATOM 414 C VAL A 30 0.601 6.006 0.373 1.00 0.00 C ATOM 415 O VAL A 30 1.257 6.803 1.045 1.00 0.00 O ATOM 416 CB VAL A 30 -1.822 6.453 0.774 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.915 5.109 1.478 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.582 7.574 1.774 1.00 0.00 C ATOM 0 H VAL A 30 -1.938 5.067 -1.295 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.591 7.432 -0.704 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.773 6.640 0.275 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.708 5.143 2.225 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.137 4.331 0.748 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.966 4.888 1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.379 7.575 2.517 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.624 7.420 2.270 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.571 8.531 1.252 1.00 0.00 H new ATOM 428 N HIS A 31 0.973 4.745 0.178 1.00 0.00 N ATOM 429 CA HIS A 31 2.203 4.213 0.754 1.00 0.00 C ATOM 430 C HIS A 31 3.366 4.354 -0.223 1.00 0.00 C ATOM 431 O HIS A 31 4.528 4.207 0.156 1.00 0.00 O ATOM 432 CB HIS A 31 2.019 2.745 1.137 1.00 0.00 C ATOM 433 CG HIS A 31 3.264 1.926 0.988 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.253 1.879 1.949 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.678 1.118 -0.015 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.222 1.079 1.541 1.00 0.00 C ATOM 437 NE2 HIS A 31 4.897 0.604 0.352 1.00 0.00 N ATOM 0 H HIS A 31 0.441 4.073 -0.374 1.00 0.00 H new ATOM 0 HA HIS A 31 2.433 4.788 1.651 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.678 2.688 2.171 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.233 2.312 0.518 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.238 2.383 2.836 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.148 0.915 -0.934 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.126 0.852 2.087 1.00 0.00 H new ATOM 445 N GLN A 32 3.045 4.639 -1.481 1.00 0.00 N ATOM 446 CA GLN A 32 4.064 4.798 -2.512 1.00 0.00 C ATOM 447 C GLN A 32 4.844 6.094 -2.311 1.00 0.00 C ATOM 448 O GLN A 32 6.074 6.103 -2.357 1.00 0.00 O ATOM 449 CB GLN A 32 3.422 4.786 -3.900 1.00 0.00 C ATOM 450 CG GLN A 32 4.312 4.187 -4.977 1.00 0.00 C ATOM 451 CD GLN A 32 4.043 2.712 -5.202 1.00 0.00 C ATOM 452 OE1 GLN A 32 3.688 2.295 -6.304 1.00 0.00 O ATOM 453 NE2 GLN A 32 4.213 1.913 -4.155 1.00 0.00 N ATOM 0 H GLN A 32 2.088 4.764 -1.811 1.00 0.00 H new ATOM 0 HA GLN A 32 4.758 3.961 -2.433 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.490 4.222 -3.855 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.164 5.807 -4.180 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.159 4.727 -5.911 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.357 4.323 -4.697 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.508 2.302 -3.259 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.048 0.911 -4.246 1.00 0.00 H new ATOM 462 N ARG A 33 4.120 7.186 -2.089 1.00 0.00 N ATOM 463 CA ARG A 33 4.744 8.487 -1.883 1.00 0.00 C ATOM 464 C ARG A 33 5.927 8.377 -0.925 1.00 0.00 C ATOM 465 O ARG A 33 6.932 9.071 -1.083 1.00 0.00 O ATOM 466 CB ARG A 33 3.723 9.486 -1.335 1.00 0.00 C ATOM 467 CG ARG A 33 2.383 9.441 -2.051 1.00 0.00 C ATOM 468 CD ARG A 33 1.384 8.566 -1.310 1.00 0.00 C ATOM 469 NE ARG A 33 0.603 9.328 -0.339 1.00 0.00 N ATOM 470 CZ ARG A 33 -0.244 10.295 -0.675 1.00 0.00 C ATOM 471 NH1 ARG A 33 -0.419 10.615 -1.949 1.00 0.00 N ATOM 472 NH2 ARG A 33 -0.918 10.944 0.266 1.00 0.00 N ATOM 0 H ARG A 33 3.101 7.195 -2.047 1.00 0.00 H new ATOM 0 HA ARG A 33 5.109 8.843 -2.846 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.566 9.288 -0.275 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.134 10.493 -1.413 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.985 10.451 -2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.522 9.059 -3.062 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.711 8.096 -2.028 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.915 7.763 -0.798 1.00 0.00 H new ATOM 0 HE ARG A 33 0.714 9.106 0.650 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.097 10.118 -2.675 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.070 11.358 -2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.786 10.701 1.248 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.568 11.686 0.008 1.00 0.00 H new ATOM 486 N ILE A 34 5.800 7.502 0.066 1.00 0.00 N ATOM 487 CA ILE A 34 6.859 7.301 1.048 1.00 0.00 C ATOM 488 C ILE A 34 8.207 7.092 0.367 1.00 0.00 C ATOM 489 O ILE A 34 9.202 7.721 0.729 1.00 0.00 O ATOM 490 CB ILE A 34 6.562 6.093 1.957 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.419 6.421 2.919 1.00 0.00 C ATOM 492 CG2 ILE A 34 7.811 5.690 2.726 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.095 6.656 2.227 1.00 0.00 C ATOM 0 H ILE A 34 4.975 6.921 0.211 1.00 0.00 H new ATOM 0 HA ILE A 34 6.899 8.203 1.659 1.00 0.00 H new ATOM 0 HB ILE A 34 6.257 5.253 1.333 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.308 5.603 3.630 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.682 7.309 3.493 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.586 4.835 3.364 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.600 5.421 2.024 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.144 6.525 3.342 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.331 6.883 2.971 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.189 7.494 1.536 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.809 5.761 1.675 1.00 0.00 H new ATOM 505 N HIS A 35 8.233 6.204 -0.622 1.00 0.00 N ATOM 506 CA HIS A 35 9.460 5.914 -1.356 1.00 0.00 C ATOM 507 C HIS A 35 9.846 7.085 -2.254 1.00 0.00 C ATOM 508 O HIS A 35 11.028 7.334 -2.495 1.00 0.00 O ATOM 509 CB HIS A 35 9.289 4.647 -2.195 1.00 0.00 C ATOM 510 CG HIS A 35 8.677 3.507 -1.441 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.315 2.863 -0.401 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.477 2.897 -1.579 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.535 1.906 0.066 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.413 1.905 -0.631 1.00 0.00 N ATOM 0 H HIS A 35 7.419 5.673 -0.933 1.00 0.00 H new ATOM 0 HA HIS A 35 10.259 5.756 -0.632 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.666 4.875 -3.060 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.263 4.339 -2.575 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.712 3.144 -2.300 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.774 1.237 0.880 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.627 1.271 -0.488 1.00 0.00 H new ATOM 522 N THR A 36 8.841 7.801 -2.749 1.00 0.00 N ATOM 523 CA THR A 36 9.075 8.945 -3.622 1.00 0.00 C ATOM 524 C THR A 36 8.453 10.212 -3.047 1.00 0.00 C ATOM 525 O THR A 36 7.659 10.880 -3.708 1.00 0.00 O ATOM 526 CB THR A 36 8.506 8.701 -5.032 1.00 0.00 C ATOM 527 OG1 THR A 36 8.658 9.878 -5.833 1.00 0.00 O ATOM 528 CG2 THR A 36 7.036 8.315 -4.963 1.00 0.00 C ATOM 0 H THR A 36 7.857 7.609 -2.560 1.00 0.00 H new ATOM 0 HA THR A 36 10.155 9.074 -3.692 1.00 0.00 H new ATOM 0 HB THR A 36 9.060 7.880 -5.486 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.173 10.621 -5.417 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.656 8.148 -5.971 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.927 7.402 -4.378 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.471 9.118 -4.491 1.00 0.00 H new