USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 190 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 164:sc= -0.65 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.269 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.43 K(o=-7.9,f=-10) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.55 X(o=-7.9,f=-7.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -51:sc= 1.06 USER MOD Single : A 20 LYS NZ :NH3+ -151:sc= 0.391 (180deg=-0.00643) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.243 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.12 K(o=-0.12,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.049 X(o=-0.049,f=-0.33) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.207 -1.207 -0.010 1.00 0.00 N ATOM 141 CA TYR A 13 -6.018 -0.401 -0.261 1.00 0.00 C ATOM 142 C TYR A 13 -4.752 -1.168 0.110 1.00 0.00 C ATOM 143 O TYR A 13 -4.684 -1.803 1.163 1.00 0.00 O ATOM 144 CB TYR A 13 -6.086 0.906 0.531 1.00 0.00 C ATOM 145 CG TYR A 13 -7.470 1.515 0.576 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.963 2.247 -0.497 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.283 1.358 1.691 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.226 2.806 -0.460 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.548 1.912 1.737 1.00 0.00 C ATOM 150 CZ TYR A 13 -10.014 2.635 0.659 1.00 0.00 C ATOM 151 OH TYR A 13 -11.273 3.190 0.700 1.00 0.00 O ATOM 0 HA TYR A 13 -5.984 -0.172 -1.326 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.746 0.722 1.550 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.396 1.625 0.090 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.349 2.381 -1.375 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.920 0.793 2.537 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.594 3.373 -1.302 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.168 1.780 2.611 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.697 2.976 1.557 1.00 0.00 H new ATOM 161 N ILE A 14 -3.752 -1.103 -0.762 1.00 0.00 N ATOM 162 CA ILE A 14 -2.487 -1.788 -0.527 1.00 0.00 C ATOM 163 C ILE A 14 -1.326 -1.032 -1.162 1.00 0.00 C ATOM 164 O ILE A 14 -1.331 -0.757 -2.363 1.00 0.00 O ATOM 165 CB ILE A 14 -2.515 -3.225 -1.081 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.649 -4.023 -0.435 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.177 -3.909 -0.844 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.013 -3.706 -1.008 1.00 0.00 C ATOM 0 H ILE A 14 -3.793 -0.583 -1.638 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.344 -1.826 0.553 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.694 -3.181 -2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.450 -5.087 -0.559 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.659 -3.823 0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.212 -4.924 -1.241 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.388 -3.350 -1.347 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.971 -3.945 0.226 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.769 -4.308 -0.503 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.233 -2.649 -0.860 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.021 -3.933 -2.074 1.00 0.00 H new ATOM 180 N CYS A 15 -0.328 -0.700 -0.349 1.00 0.00 N ATOM 181 CA CYS A 15 0.842 0.023 -0.831 1.00 0.00 C ATOM 182 C CYS A 15 1.510 -0.726 -1.980 1.00 0.00 C ATOM 183 O CYS A 15 1.982 -1.851 -1.812 1.00 0.00 O ATOM 184 CB CYS A 15 1.843 0.231 0.308 1.00 0.00 C ATOM 185 SG CYS A 15 3.235 1.328 -0.116 1.00 0.00 S ATOM 0 H CYS A 15 -0.307 -0.921 0.647 1.00 0.00 H new ATOM 0 HA CYS A 15 0.512 0.995 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.317 0.645 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.238 -0.738 0.612 1.00 0.00 H new ATOM 0 HG CYS A 15 3.831 1.714 0.973 1.00 0.00 H new ATOM 190 N THR A 16 1.548 -0.094 -3.149 1.00 0.00 N ATOM 191 CA THR A 16 2.156 -0.700 -4.326 1.00 0.00 C ATOM 192 C THR A 16 3.650 -0.401 -4.389 1.00 0.00 C ATOM 193 O THR A 16 4.234 -0.328 -5.470 1.00 0.00 O ATOM 194 CB THR A 16 1.490 -0.203 -5.623 1.00 0.00 C ATOM 195 OG1 THR A 16 2.049 -0.881 -6.753 1.00 0.00 O ATOM 196 CG2 THR A 16 1.674 1.299 -5.784 1.00 0.00 C ATOM 0 H THR A 16 1.164 0.838 -3.305 1.00 0.00 H new ATOM 0 HA THR A 16 2.006 -1.776 -4.239 1.00 0.00 H new ATOM 0 HB THR A 16 0.423 -0.419 -5.563 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.027 -0.824 -6.718 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.196 1.627 -6.707 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.221 1.814 -4.937 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.738 1.533 -5.824 1.00 0.00 H new ATOM 204 N VAL A 17 4.264 -0.228 -3.223 1.00 0.00 N ATOM 205 CA VAL A 17 5.690 0.062 -3.145 1.00 0.00 C ATOM 206 C VAL A 17 6.422 -0.995 -2.327 1.00 0.00 C ATOM 207 O VAL A 17 7.454 -1.518 -2.749 1.00 0.00 O ATOM 208 CB VAL A 17 5.949 1.447 -2.522 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.442 1.706 -2.396 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.278 2.535 -3.347 1.00 0.00 C ATOM 0 H VAL A 17 3.795 -0.284 -2.319 1.00 0.00 H new ATOM 0 HA VAL A 17 6.070 0.055 -4.167 1.00 0.00 H new ATOM 0 HB VAL A 17 5.517 1.463 -1.521 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.605 2.689 -1.954 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.891 0.943 -1.760 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.902 1.672 -3.384 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.471 3.507 -2.893 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.678 2.522 -4.361 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.203 2.356 -3.379 1.00 0.00 H new ATOM 220 N CYS A 18 5.882 -1.307 -1.154 1.00 0.00 N ATOM 221 CA CYS A 18 6.483 -2.303 -0.275 1.00 0.00 C ATOM 222 C CYS A 18 5.612 -3.553 -0.194 1.00 0.00 C ATOM 223 O CYS A 18 6.118 -4.674 -0.169 1.00 0.00 O ATOM 224 CB CYS A 18 6.689 -1.720 1.125 1.00 0.00 C ATOM 225 SG CYS A 18 5.142 -1.287 1.985 1.00 0.00 S ATOM 0 H CYS A 18 5.028 -0.884 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 18 7.451 -2.582 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.239 -2.441 1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.311 -0.828 1.048 1.00 0.00 H new ATOM 0 HG CYS A 18 4.490 -0.405 1.287 1.00 0.00 H new ATOM 230 N GLY A 19 4.298 -3.351 -0.154 1.00 0.00 N ATOM 231 CA GLY A 19 3.378 -4.471 -0.077 1.00 0.00 C ATOM 232 C GLY A 19 2.615 -4.505 1.233 1.00 0.00 C ATOM 233 O GLY A 19 2.365 -5.575 1.787 1.00 0.00 O ATOM 0 H GLY A 19 3.855 -2.433 -0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.671 -4.414 -0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.933 -5.402 -0.195 1.00 0.00 H new ATOM 237 N LYS A 20 2.244 -3.330 1.730 1.00 0.00 N ATOM 238 CA LYS A 20 1.505 -3.228 2.983 1.00 0.00 C ATOM 239 C LYS A 20 0.026 -2.963 2.723 1.00 0.00 C ATOM 240 O LYS A 20 -0.347 -2.461 1.663 1.00 0.00 O ATOM 241 CB LYS A 20 2.089 -2.112 3.853 1.00 0.00 C ATOM 242 CG LYS A 20 1.718 -2.229 5.322 1.00 0.00 C ATOM 243 CD LYS A 20 2.633 -1.389 6.197 1.00 0.00 C ATOM 244 CE LYS A 20 2.366 -1.630 7.675 1.00 0.00 C ATOM 245 NZ LYS A 20 0.973 -1.268 8.053 1.00 0.00 N ATOM 0 H LYS A 20 2.443 -2.435 1.284 1.00 0.00 H new ATOM 0 HA LYS A 20 1.598 -4.178 3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.175 -2.120 3.759 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.744 -1.150 3.475 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.685 -1.911 5.464 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.775 -3.273 5.631 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.673 -1.626 5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.489 -0.333 5.968 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.545 -2.679 7.910 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.067 -1.046 8.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.950 -0.971 9.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.642 -0.487 7.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.353 -2.093 7.923 1.00 0.00 H new ATOM 259 N ALA A 21 -0.812 -3.303 3.697 1.00 0.00 N ATOM 260 CA ALA A 21 -2.250 -3.098 3.573 1.00 0.00 C ATOM 261 C ALA A 21 -2.750 -2.086 4.599 1.00 0.00 C ATOM 262 O ALA A 21 -2.105 -1.853 5.621 1.00 0.00 O ATOM 263 CB ALA A 21 -2.986 -4.420 3.730 1.00 0.00 C ATOM 0 H ALA A 21 -0.520 -3.721 4.580 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.452 -2.698 2.579 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.059 -4.253 3.635 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.657 -5.114 2.956 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.770 -4.842 4.711 1.00 0.00 H new ATOM 269 N PHE A 22 -3.903 -1.488 4.319 1.00 0.00 N ATOM 270 CA PHE A 22 -4.489 -0.500 5.217 1.00 0.00 C ATOM 271 C PHE A 22 -6.010 -0.481 5.087 1.00 0.00 C ATOM 272 O PHE A 22 -6.552 -0.581 3.986 1.00 0.00 O ATOM 273 CB PHE A 22 -3.923 0.890 4.919 1.00 0.00 C ATOM 274 CG PHE A 22 -2.460 1.021 5.229 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.505 0.642 4.299 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.039 1.523 6.450 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.157 0.760 4.583 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.693 1.644 6.739 1.00 0.00 C ATOM 279 CZ PHE A 22 0.249 1.263 5.803 1.00 0.00 C ATOM 0 H PHE A 22 -4.450 -1.670 3.478 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.233 -0.778 6.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.085 1.121 3.866 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.476 1.630 5.497 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.817 0.250 3.342 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.772 1.823 7.185 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.578 0.459 3.851 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.378 2.036 7.695 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.302 1.358 6.025 1.00 0.00 H new ATOM 289 N THR A 23 -6.693 -0.352 6.220 1.00 0.00 N ATOM 290 CA THR A 23 -8.150 -0.322 6.235 1.00 0.00 C ATOM 291 C THR A 23 -8.684 0.834 5.398 1.00 0.00 C ATOM 292 O THR A 23 -9.469 0.632 4.471 1.00 0.00 O ATOM 293 CB THR A 23 -8.695 -0.197 7.670 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.240 1.025 8.262 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.249 -1.376 8.523 1.00 0.00 C ATOM 0 H THR A 23 -6.260 -0.267 7.140 1.00 0.00 H new ATOM 0 HA THR A 23 -8.490 -1.265 5.807 1.00 0.00 H new ATOM 0 HB THR A 23 -9.784 -0.194 7.623 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.592 1.098 9.174 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.646 -1.266 9.532 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.621 -2.303 8.086 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.160 -1.405 8.563 1.00 0.00 H new ATOM 303 N ASP A 24 -8.254 2.047 5.729 1.00 0.00 N ATOM 304 CA ASP A 24 -8.688 3.236 5.006 1.00 0.00 C ATOM 305 C ASP A 24 -7.658 3.640 3.956 1.00 0.00 C ATOM 306 O ASP A 24 -6.544 3.116 3.931 1.00 0.00 O ATOM 307 CB ASP A 24 -8.923 4.393 5.979 1.00 0.00 C ATOM 308 CG ASP A 24 -10.145 4.177 6.850 1.00 0.00 C ATOM 309 OD1 ASP A 24 -11.129 3.588 6.356 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.118 4.599 8.026 1.00 0.00 O ATOM 0 H ASP A 24 -7.605 2.232 6.494 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.624 3.001 4.499 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.045 4.515 6.613 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.040 5.319 5.416 1.00 0.00 H new ATOM 315 N ARG A 25 -8.038 4.574 3.090 1.00 0.00 N ATOM 316 CA ARG A 25 -7.149 5.046 2.036 1.00 0.00 C ATOM 317 C ARG A 25 -6.146 6.058 2.584 1.00 0.00 C ATOM 318 O ARG A 25 -4.949 5.971 2.309 1.00 0.00 O ATOM 319 CB ARG A 25 -7.957 5.677 0.901 1.00 0.00 C ATOM 320 CG ARG A 25 -7.110 6.455 -0.091 1.00 0.00 C ATOM 321 CD ARG A 25 -6.289 5.527 -0.972 1.00 0.00 C ATOM 322 NE ARG A 25 -7.113 4.847 -1.968 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.627 4.311 -3.082 1.00 0.00 C ATOM 324 NH1 ARG A 25 -5.328 4.375 -3.341 1.00 0.00 N ATOM 325 NH2 ARG A 25 -7.440 3.709 -3.940 1.00 0.00 N ATOM 0 H ARG A 25 -8.956 5.019 3.098 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.600 4.188 1.648 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.495 4.892 0.369 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.706 6.344 1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.755 7.074 -0.715 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.445 7.130 0.448 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.510 6.100 -1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.787 4.786 -0.350 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.117 4.780 -1.799 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.699 4.837 -2.684 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.958 3.962 -4.197 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.440 3.657 -3.745 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.065 3.298 -4.795 1.00 0.00 H new ATOM 339 N SER A 26 -6.643 7.016 3.358 1.00 0.00 N ATOM 340 CA SER A 26 -5.792 8.047 3.941 1.00 0.00 C ATOM 341 C SER A 26 -4.606 7.424 4.670 1.00 0.00 C ATOM 342 O SER A 26 -3.479 7.907 4.570 1.00 0.00 O ATOM 343 CB SER A 26 -6.598 8.918 4.906 1.00 0.00 C ATOM 344 OG SER A 26 -7.602 9.646 4.220 1.00 0.00 O ATOM 0 H SER A 26 -7.631 7.100 3.597 1.00 0.00 H new ATOM 0 HA SER A 26 -5.412 8.670 3.131 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.057 8.291 5.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.931 9.609 5.420 1.00 0.00 H new ATOM 0 HG SER A 26 -8.104 10.193 4.860 1.00 0.00 H new ATOM 350 N ASN A 27 -4.869 6.347 5.403 1.00 0.00 N ATOM 351 CA ASN A 27 -3.824 5.657 6.150 1.00 0.00 C ATOM 352 C ASN A 27 -2.760 5.100 5.209 1.00 0.00 C ATOM 353 O ASN A 27 -1.590 4.984 5.577 1.00 0.00 O ATOM 354 CB ASN A 27 -4.427 4.524 6.983 1.00 0.00 C ATOM 355 CG ASN A 27 -5.045 5.022 8.275 1.00 0.00 C ATOM 356 OD1 ASN A 27 -4.466 5.856 8.972 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.227 4.511 8.601 1.00 0.00 N ATOM 0 H ASN A 27 -5.797 5.933 5.496 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.352 6.379 6.817 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.187 4.009 6.395 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.652 3.793 7.212 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.692 4.808 9.459 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.670 3.822 7.993 1.00 0.00 H new ATOM 364 N LEU A 28 -3.173 4.759 3.994 1.00 0.00 N ATOM 365 CA LEU A 28 -2.256 4.215 2.998 1.00 0.00 C ATOM 366 C LEU A 28 -1.367 5.312 2.420 1.00 0.00 C ATOM 367 O LEU A 28 -0.188 5.088 2.146 1.00 0.00 O ATOM 368 CB LEU A 28 -3.038 3.531 1.876 1.00 0.00 C ATOM 369 CG LEU A 28 -2.219 3.083 0.664 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.153 2.081 1.081 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.127 2.486 -0.402 1.00 0.00 C ATOM 0 H LEU A 28 -4.137 4.849 3.674 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.620 3.479 3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.542 2.658 2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.814 4.214 1.532 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.722 3.957 0.242 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.580 1.774 0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.485 2.542 1.808 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.629 1.208 1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.528 2.173 -1.257 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.652 1.623 0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.853 3.234 -0.722 1.00 0.00 H new ATOM 383 N ILE A 29 -1.941 6.496 2.238 1.00 0.00 N ATOM 384 CA ILE A 29 -1.200 7.628 1.696 1.00 0.00 C ATOM 385 C ILE A 29 -0.187 8.157 2.705 1.00 0.00 C ATOM 386 O ILE A 29 0.929 8.530 2.345 1.00 0.00 O ATOM 387 CB ILE A 29 -2.144 8.774 1.284 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.270 8.241 0.395 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.368 9.868 0.567 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.387 9.237 0.174 1.00 0.00 C ATOM 0 H ILE A 29 -2.917 6.696 2.458 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.674 7.266 0.813 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.588 9.201 2.183 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.854 7.953 -0.571 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.682 7.339 0.846 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.049 10.670 0.282 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.599 10.263 1.231 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.899 9.456 -0.327 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.150 8.792 -0.465 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.829 9.507 1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.988 10.131 -0.306 1.00 0.00 H new ATOM 402 N LYS A 30 -0.584 8.186 3.973 1.00 0.00 N ATOM 403 CA LYS A 30 0.290 8.666 5.038 1.00 0.00 C ATOM 404 C LYS A 30 1.411 7.669 5.313 1.00 0.00 C ATOM 405 O LYS A 30 2.373 7.979 6.016 1.00 0.00 O ATOM 406 CB LYS A 30 -0.516 8.908 6.316 1.00 0.00 C ATOM 407 CG LYS A 30 -0.645 7.678 7.197 1.00 0.00 C ATOM 408 CD LYS A 30 -1.477 7.963 8.436 1.00 0.00 C ATOM 409 CE LYS A 30 -0.654 8.651 9.514 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.508 9.172 10.616 1.00 0.00 N ATOM 0 H LYS A 30 -1.505 7.883 4.288 1.00 0.00 H new ATOM 0 HA LYS A 30 0.736 9.606 4.713 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.043 9.706 6.888 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.513 9.257 6.046 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.103 6.869 6.628 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.347 7.337 7.494 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.326 8.592 8.168 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.882 7.029 8.826 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.073 7.948 9.920 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.091 9.473 9.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.910 9.634 11.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.186 9.862 10.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.027 8.385 11.055 1.00 0.00 H new ATOM 424 N HIS A 31 1.281 6.470 4.753 1.00 0.00 N ATOM 425 CA HIS A 31 2.285 5.428 4.936 1.00 0.00 C ATOM 426 C HIS A 31 3.299 5.443 3.796 1.00 0.00 C ATOM 427 O HIS A 31 4.472 5.128 3.992 1.00 0.00 O ATOM 428 CB HIS A 31 1.617 4.056 5.022 1.00 0.00 C ATOM 429 CG HIS A 31 2.501 2.930 4.579 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.371 2.279 5.427 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.643 2.340 3.370 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.013 1.338 4.758 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.589 1.354 3.507 1.00 0.00 N ATOM 0 H HIS A 31 0.491 6.196 4.169 1.00 0.00 H new ATOM 0 HA HIS A 31 2.812 5.626 5.869 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.303 3.878 6.051 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.715 4.061 4.410 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.111 2.597 2.466 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.758 0.670 5.165 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.912 0.735 2.764 1.00 0.00 H new ATOM 441 N GLN A 32 2.837 5.810 2.605 1.00 0.00 N ATOM 442 CA GLN A 32 3.703 5.865 1.433 1.00 0.00 C ATOM 443 C GLN A 32 4.815 6.890 1.626 1.00 0.00 C ATOM 444 O GLN A 32 5.797 6.905 0.882 1.00 0.00 O ATOM 445 CB GLN A 32 2.888 6.207 0.185 1.00 0.00 C ATOM 446 CG GLN A 32 2.119 5.025 -0.383 1.00 0.00 C ATOM 447 CD GLN A 32 1.498 5.326 -1.732 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.138 5.912 -2.606 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.244 4.927 -1.909 1.00 0.00 N ATOM 0 H GLN A 32 1.868 6.074 2.426 1.00 0.00 H new ATOM 0 HA GLN A 32 4.158 4.883 1.302 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.185 7.004 0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.559 6.595 -0.581 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.791 4.172 -0.479 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.335 4.736 0.317 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.249 4.445 -1.157 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.227 5.103 -2.797 1.00 0.00 H new ATOM 458 N LYS A 33 4.656 7.748 2.628 1.00 0.00 N ATOM 459 CA LYS A 33 5.646 8.777 2.920 1.00 0.00 C ATOM 460 C LYS A 33 6.981 8.153 3.313 1.00 0.00 C ATOM 461 O LYS A 33 8.025 8.802 3.245 1.00 0.00 O ATOM 462 CB LYS A 33 5.148 9.689 4.044 1.00 0.00 C ATOM 463 CG LYS A 33 4.061 10.656 3.606 1.00 0.00 C ATOM 464 CD LYS A 33 4.647 11.885 2.932 1.00 0.00 C ATOM 465 CE LYS A 33 3.584 12.944 2.682 1.00 0.00 C ATOM 466 NZ LYS A 33 4.160 14.317 2.677 1.00 0.00 N ATOM 0 H LYS A 33 3.849 7.751 3.252 1.00 0.00 H new ATOM 0 HA LYS A 33 5.793 9.369 2.017 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.768 9.073 4.859 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.990 10.257 4.440 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.380 10.153 2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.473 10.960 4.472 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.437 12.302 3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.106 11.598 1.986 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.097 12.751 1.726 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.815 12.875 3.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.404 15.010 2.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.603 14.511 3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.876 14.390 1.926 1.00 0.00 H new ATOM 480 N ILE A 34 6.940 6.889 3.721 1.00 0.00 N ATOM 481 CA ILE A 34 8.147 6.177 4.121 1.00 0.00 C ATOM 482 C ILE A 34 8.952 5.731 2.905 1.00 0.00 C ATOM 483 O ILE A 34 10.081 5.257 3.033 1.00 0.00 O ATOM 484 CB ILE A 34 7.814 4.943 4.982 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.334 3.791 4.097 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.762 5.293 6.023 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.998 2.535 4.869 1.00 0.00 C ATOM 0 H ILE A 34 6.084 6.337 3.783 1.00 0.00 H new ATOM 0 HA ILE A 34 8.742 6.873 4.712 1.00 0.00 H new ATOM 0 HB ILE A 34 8.718 4.625 5.501 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.453 4.113 3.542 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.107 3.561 3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.537 4.412 6.624 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.139 6.086 6.669 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.855 5.633 5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.665 1.761 4.177 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.883 2.188 5.403 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.204 2.749 5.584 1.00 0.00 H new ATOM 499 N HIS A 35 8.363 5.889 1.723 1.00 0.00 N ATOM 500 CA HIS A 35 9.027 5.505 0.482 1.00 0.00 C ATOM 501 C HIS A 35 9.373 6.735 -0.352 1.00 0.00 C ATOM 502 O HIS A 35 9.531 6.649 -1.570 1.00 0.00 O ATOM 503 CB HIS A 35 8.135 4.562 -0.327 1.00 0.00 C ATOM 504 CG HIS A 35 7.601 3.413 0.472 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.410 2.468 1.067 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.329 3.060 0.773 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.659 1.583 1.698 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.392 1.920 1.536 1.00 0.00 N ATOM 0 H HIS A 35 7.429 6.280 1.599 1.00 0.00 H new ATOM 0 HA HIS A 35 9.952 4.989 0.738 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.299 5.128 -0.738 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.703 4.174 -1.172 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.432 3.579 0.469 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.020 0.729 2.252 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.591 1.416 1.916 1.00 0.00 H new