USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=9 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 179:sc= 0.345 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.729 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.1 X(o=-11,f=-11) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -6.83! C(o=-11!,f=-16!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0441) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.19 X(o=-1.2,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.360 -1.239 0.252 1.00 0.00 N ATOM 141 CA TYR A 13 -6.141 -0.578 -0.198 1.00 0.00 C ATOM 142 C TYR A 13 -4.909 -1.406 0.158 1.00 0.00 C ATOM 143 O TYR A 13 -4.870 -2.064 1.198 1.00 0.00 O ATOM 144 CB TYR A 13 -6.030 0.814 0.425 1.00 0.00 C ATOM 145 CG TYR A 13 -7.344 1.561 0.475 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.773 2.325 -0.603 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.156 1.504 1.601 1.00 0.00 C ATOM 148 CE1 TYR A 13 -8.972 3.009 -0.562 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.357 2.184 1.651 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.761 2.935 0.567 1.00 0.00 C ATOM 151 OH TYR A 13 -10.957 3.615 0.613 1.00 0.00 O ATOM 0 HA TYR A 13 -6.191 -0.480 -1.282 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.636 0.720 1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.309 1.401 -0.144 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.158 2.385 -1.489 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.842 0.918 2.452 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.290 3.599 -1.409 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.976 2.128 2.534 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.390 3.457 1.478 1.00 0.00 H new ATOM 161 N ILE A 14 -3.906 -1.367 -0.713 1.00 0.00 N ATOM 162 CA ILE A 14 -2.673 -2.111 -0.491 1.00 0.00 C ATOM 163 C ILE A 14 -1.492 -1.437 -1.181 1.00 0.00 C ATOM 164 O ILE A 14 -1.459 -1.321 -2.406 1.00 0.00 O ATOM 165 CB ILE A 14 -2.791 -3.560 -0.998 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.865 -4.313 -0.212 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.450 -4.271 -0.888 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.265 -4.098 -0.743 1.00 0.00 C ATOM 0 H ILE A 14 -3.924 -0.828 -1.579 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.502 -2.124 0.585 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.084 -3.539 -2.048 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.638 -5.379 -0.231 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.828 -3.998 0.831 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.550 -5.294 -1.250 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.709 -3.744 -1.489 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.130 -4.285 0.154 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.974 -4.662 -0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.512 -3.037 -0.698 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.319 -4.440 -1.777 1.00 0.00 H new ATOM 180 N CYS A 15 -0.523 -0.994 -0.386 1.00 0.00 N ATOM 181 CA CYS A 15 0.661 -0.332 -0.919 1.00 0.00 C ATOM 182 C CYS A 15 1.389 -1.235 -1.911 1.00 0.00 C ATOM 183 O CYS A 15 1.414 -2.456 -1.755 1.00 0.00 O ATOM 184 CB CYS A 15 1.607 0.061 0.218 1.00 0.00 C ATOM 185 SG CYS A 15 3.158 0.836 -0.340 1.00 0.00 S ATOM 0 H CYS A 15 -0.535 -1.082 0.630 1.00 0.00 H new ATOM 0 HA CYS A 15 0.338 0.568 -1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.089 0.749 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.847 -0.828 0.801 1.00 0.00 H new ATOM 0 HG CYS A 15 3.878 1.158 0.693 1.00 0.00 H new ATOM 190 N THR A 16 1.980 -0.626 -2.934 1.00 0.00 N ATOM 191 CA THR A 16 2.707 -1.373 -3.952 1.00 0.00 C ATOM 192 C THR A 16 4.213 -1.288 -3.727 1.00 0.00 C ATOM 193 O THR A 16 4.950 -2.226 -4.031 1.00 0.00 O ATOM 194 CB THR A 16 2.382 -0.858 -5.367 1.00 0.00 C ATOM 195 OG1 THR A 16 2.769 0.515 -5.489 1.00 0.00 O ATOM 196 CG2 THR A 16 0.897 -1.000 -5.667 1.00 0.00 C ATOM 0 H THR A 16 1.969 0.384 -3.079 1.00 0.00 H new ATOM 0 HA THR A 16 2.388 -2.412 -3.869 1.00 0.00 H new ATOM 0 HB THR A 16 2.941 -1.458 -6.085 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.561 0.835 -6.392 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.692 -0.630 -6.671 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.611 -2.050 -5.602 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.323 -0.422 -4.943 1.00 0.00 H new ATOM 204 N VAL A 17 4.663 -0.159 -3.190 1.00 0.00 N ATOM 205 CA VAL A 17 6.081 0.048 -2.922 1.00 0.00 C ATOM 206 C VAL A 17 6.662 -1.108 -2.115 1.00 0.00 C ATOM 207 O VAL A 17 7.615 -1.761 -2.541 1.00 0.00 O ATOM 208 CB VAL A 17 6.322 1.364 -2.159 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.810 1.582 -1.926 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.716 2.536 -2.915 1.00 0.00 C ATOM 0 H VAL A 17 4.066 0.627 -2.932 1.00 0.00 H new ATOM 0 HA VAL A 17 6.581 0.100 -3.889 1.00 0.00 H new ATOM 0 HB VAL A 17 5.833 1.295 -1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.961 2.517 -1.386 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.211 0.755 -1.340 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.325 1.630 -2.885 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.896 3.458 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.175 2.609 -3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.643 2.382 -3.025 1.00 0.00 H new ATOM 220 N CYS A 18 6.081 -1.357 -0.946 1.00 0.00 N ATOM 221 CA CYS A 18 6.539 -2.435 -0.078 1.00 0.00 C ATOM 222 C CYS A 18 5.582 -3.622 -0.132 1.00 0.00 C ATOM 223 O CYS A 18 6.009 -4.776 -0.151 1.00 0.00 O ATOM 224 CB CYS A 18 6.669 -1.936 1.363 1.00 0.00 C ATOM 225 SG CYS A 18 5.107 -1.345 2.089 1.00 0.00 S ATOM 0 H CYS A 18 5.292 -0.826 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 18 7.516 -2.763 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.062 -2.743 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.399 -1.127 1.392 1.00 0.00 H new ATOM 0 HG CYS A 18 4.449 -0.658 1.203 1.00 0.00 H new ATOM 230 N GLY A 19 4.286 -3.329 -0.158 1.00 0.00 N ATOM 231 CA GLY A 19 3.288 -4.382 -0.211 1.00 0.00 C ATOM 232 C GLY A 19 2.445 -4.445 1.047 1.00 0.00 C ATOM 233 O GLY A 19 1.983 -5.516 1.442 1.00 0.00 O ATOM 0 H GLY A 19 3.909 -2.381 -0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.639 -4.220 -1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.784 -5.341 -0.361 1.00 0.00 H new ATOM 237 N LYS A 20 2.243 -3.295 1.680 1.00 0.00 N ATOM 238 CA LYS A 20 1.450 -3.222 2.902 1.00 0.00 C ATOM 239 C LYS A 20 -0.037 -3.115 2.579 1.00 0.00 C ATOM 240 O LYS A 20 -0.416 -2.783 1.456 1.00 0.00 O ATOM 241 CB LYS A 20 1.886 -2.023 3.747 1.00 0.00 C ATOM 242 CG LYS A 20 1.504 -2.141 5.212 1.00 0.00 C ATOM 243 CD LYS A 20 2.419 -1.309 6.095 1.00 0.00 C ATOM 244 CE LYS A 20 2.360 -1.764 7.545 1.00 0.00 C ATOM 245 NZ LYS A 20 3.112 -3.031 7.760 1.00 0.00 N ATOM 0 H LYS A 20 2.618 -2.399 1.367 1.00 0.00 H new ATOM 0 HA LYS A 20 1.617 -4.138 3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.967 -1.909 3.670 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.440 -1.118 3.336 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.472 -1.816 5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.552 -3.186 5.519 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.444 -1.383 5.731 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.133 -0.259 6.030 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.771 -0.985 8.187 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.320 -1.905 7.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.207 -3.210 8.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.598 -3.819 7.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.057 -2.950 7.333 1.00 0.00 H new ATOM 259 N ALA A 21 -0.875 -3.398 3.571 1.00 0.00 N ATOM 260 CA ALA A 21 -2.320 -3.331 3.393 1.00 0.00 C ATOM 261 C ALA A 21 -2.954 -2.382 4.404 1.00 0.00 C ATOM 262 O ALA A 21 -2.646 -2.432 5.595 1.00 0.00 O ATOM 263 CB ALA A 21 -2.932 -4.719 3.513 1.00 0.00 C ATOM 0 H ALA A 21 -0.578 -3.676 4.506 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.520 -2.943 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.012 -4.654 3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.509 -5.370 2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.714 -5.129 4.499 1.00 0.00 H new ATOM 269 N PHE A 22 -3.841 -1.517 3.922 1.00 0.00 N ATOM 270 CA PHE A 22 -4.517 -0.555 4.784 1.00 0.00 C ATOM 271 C PHE A 22 -6.027 -0.603 4.573 1.00 0.00 C ATOM 272 O PHE A 22 -6.504 -0.832 3.461 1.00 0.00 O ATOM 273 CB PHE A 22 -3.997 0.859 4.513 1.00 0.00 C ATOM 274 CG PHE A 22 -2.543 1.036 4.843 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.565 0.734 3.909 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.154 1.506 6.087 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.226 0.896 4.211 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.816 1.671 6.394 1.00 0.00 C ATOM 279 CZ PHE A 22 0.149 1.366 5.455 1.00 0.00 C ATOM 0 H PHE A 22 -4.108 -1.463 2.939 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.304 -0.820 5.820 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.155 1.100 3.462 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.583 1.571 5.095 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.852 0.368 2.934 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.905 1.746 6.825 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.527 0.655 3.475 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.526 2.038 7.367 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.195 1.494 5.692 1.00 0.00 H new ATOM 289 N THR A 23 -6.777 -0.385 5.649 1.00 0.00 N ATOM 290 CA THR A 23 -8.233 -0.405 5.584 1.00 0.00 C ATOM 291 C THR A 23 -8.780 0.933 5.101 1.00 0.00 C ATOM 292 O THR A 23 -9.880 1.003 4.553 1.00 0.00 O ATOM 293 CB THR A 23 -8.852 -0.735 6.955 1.00 0.00 C ATOM 294 OG1 THR A 23 -10.258 -0.967 6.814 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.616 0.398 7.942 1.00 0.00 C ATOM 0 H THR A 23 -6.399 -0.192 6.577 1.00 0.00 H new ATOM 0 HA THR A 23 -8.507 -1.184 4.873 1.00 0.00 H new ATOM 0 HB THR A 23 -8.372 -1.635 7.339 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.644 -1.178 7.690 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.062 0.142 8.903 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.545 0.553 8.069 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.072 1.312 7.562 1.00 0.00 H new ATOM 303 N ASP A 24 -8.005 1.992 5.306 1.00 0.00 N ATOM 304 CA ASP A 24 -8.411 3.329 4.889 1.00 0.00 C ATOM 305 C ASP A 24 -7.334 3.981 4.027 1.00 0.00 C ATOM 306 O ASP A 24 -6.170 4.055 4.421 1.00 0.00 O ATOM 307 CB ASP A 24 -8.701 4.202 6.111 1.00 0.00 C ATOM 308 CG ASP A 24 -10.148 4.116 6.554 1.00 0.00 C ATOM 309 OD1 ASP A 24 -10.663 2.986 6.684 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.765 5.180 6.771 1.00 0.00 O ATOM 0 H ASP A 24 -7.092 1.951 5.759 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.320 3.236 4.294 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.054 3.897 6.933 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.456 5.239 5.880 1.00 0.00 H new ATOM 315 N ARG A 25 -7.730 4.449 2.848 1.00 0.00 N ATOM 316 CA ARG A 25 -6.798 5.092 1.929 1.00 0.00 C ATOM 317 C ARG A 25 -5.902 6.082 2.668 1.00 0.00 C ATOM 318 O ARG A 25 -4.678 6.030 2.555 1.00 0.00 O ATOM 319 CB ARG A 25 -7.562 5.811 0.815 1.00 0.00 C ATOM 320 CG ARG A 25 -6.660 6.531 -0.175 1.00 0.00 C ATOM 321 CD ARG A 25 -5.847 5.549 -1.003 1.00 0.00 C ATOM 322 NE ARG A 25 -6.584 5.077 -2.172 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.634 5.736 -3.324 1.00 0.00 C ATOM 324 NH1 ARG A 25 -5.993 6.889 -3.461 1.00 0.00 N ATOM 325 NH2 ARG A 25 -7.326 5.243 -4.343 1.00 0.00 N ATOM 0 H ARG A 25 -8.690 4.395 2.507 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.169 4.319 1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.172 5.085 0.277 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.246 6.533 1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.265 7.152 -0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.988 7.199 0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.922 6.026 -1.326 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.567 4.697 -0.383 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.088 4.193 -2.100 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.460 7.272 -2.680 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.033 7.393 -4.347 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.821 4.357 -4.242 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.363 5.750 -5.227 1.00 0.00 H new ATOM 339 N SER A 26 -6.522 6.984 3.422 1.00 0.00 N ATOM 340 CA SER A 26 -5.781 7.989 4.176 1.00 0.00 C ATOM 341 C SER A 26 -4.518 7.389 4.785 1.00 0.00 C ATOM 342 O SER A 26 -3.416 7.894 4.579 1.00 0.00 O ATOM 343 CB SER A 26 -6.661 8.581 5.278 1.00 0.00 C ATOM 344 OG SER A 26 -6.016 9.671 5.915 1.00 0.00 O ATOM 0 H SER A 26 -7.535 7.040 3.527 1.00 0.00 H new ATOM 0 HA SER A 26 -5.490 8.783 3.488 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.608 8.913 4.853 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.894 7.812 6.014 1.00 0.00 H new ATOM 0 HG SER A 26 -6.599 10.033 6.614 1.00 0.00 H new ATOM 350 N ASN A 27 -4.688 6.306 5.538 1.00 0.00 N ATOM 351 CA ASN A 27 -3.562 5.636 6.179 1.00 0.00 C ATOM 352 C ASN A 27 -2.515 5.225 5.148 1.00 0.00 C ATOM 353 O ASN A 27 -1.313 5.353 5.382 1.00 0.00 O ATOM 354 CB ASN A 27 -4.046 4.407 6.950 1.00 0.00 C ATOM 355 CG ASN A 27 -4.615 4.764 8.310 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.785 5.126 8.429 1.00 0.00 O ATOM 357 ND2 ASN A 27 -3.786 4.664 9.342 1.00 0.00 N ATOM 0 H ASN A 27 -5.594 5.874 5.719 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.103 6.336 6.877 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.807 3.891 6.365 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.216 3.712 7.078 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.111 4.892 10.281 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.824 4.359 9.195 1.00 0.00 H new ATOM 364 N LEU A 28 -2.980 4.731 4.006 1.00 0.00 N ATOM 365 CA LEU A 28 -2.085 4.300 2.938 1.00 0.00 C ATOM 366 C LEU A 28 -1.254 5.470 2.419 1.00 0.00 C ATOM 367 O LEU A 28 -0.055 5.332 2.175 1.00 0.00 O ATOM 368 CB LEU A 28 -2.887 3.682 1.791 1.00 0.00 C ATOM 369 CG LEU A 28 -2.091 3.306 0.541 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.975 2.334 0.891 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.008 2.710 -0.516 1.00 0.00 C ATOM 0 H LEU A 28 -3.972 4.619 3.796 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.408 3.549 3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.384 2.786 2.163 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.669 4.384 1.502 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.641 4.212 0.134 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.419 2.078 -0.011 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.302 2.797 1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.403 1.429 1.323 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.424 2.448 -1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.487 1.815 -0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.771 3.439 -0.789 1.00 0.00 H new ATOM 383 N ILE A 29 -1.899 6.620 2.256 1.00 0.00 N ATOM 384 CA ILE A 29 -1.219 7.814 1.770 1.00 0.00 C ATOM 385 C ILE A 29 -0.184 8.306 2.777 1.00 0.00 C ATOM 386 O ILE A 29 0.942 8.643 2.412 1.00 0.00 O ATOM 387 CB ILE A 29 -2.216 8.952 1.479 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.358 8.445 0.596 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.506 10.122 0.816 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.588 9.324 0.635 1.00 0.00 C ATOM 0 H ILE A 29 -2.891 6.750 2.453 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.718 7.535 0.843 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.637 9.296 2.423 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.006 8.372 -0.433 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.631 7.438 0.912 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.224 10.918 0.617 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.724 10.496 1.478 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.060 9.793 -0.122 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.356 8.904 -0.014 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.965 9.377 1.656 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.330 10.326 0.291 1.00 0.00 H new ATOM 402 N LYS A 30 -0.573 8.342 4.047 1.00 0.00 N ATOM 403 CA LYS A 30 0.320 8.789 5.108 1.00 0.00 C ATOM 404 C LYS A 30 1.497 7.831 5.268 1.00 0.00 C ATOM 405 O LYS A 30 2.568 8.220 5.735 1.00 0.00 O ATOM 406 CB LYS A 30 -0.442 8.902 6.431 1.00 0.00 C ATOM 407 CG LYS A 30 0.458 8.898 7.654 1.00 0.00 C ATOM 408 CD LYS A 30 -0.344 8.748 8.936 1.00 0.00 C ATOM 409 CE LYS A 30 0.454 8.027 10.012 1.00 0.00 C ATOM 410 NZ LYS A 30 1.407 8.941 10.701 1.00 0.00 N ATOM 0 H LYS A 30 -1.502 8.067 4.366 1.00 0.00 H new ATOM 0 HA LYS A 30 0.707 9.770 4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.029 9.821 6.425 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.147 8.074 6.506 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.176 8.082 7.576 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.031 9.825 7.688 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.639 9.732 9.299 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.261 8.196 8.730 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.229 7.596 10.744 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.004 7.200 9.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.932 8.412 11.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.075 9.333 10.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.880 9.717 11.151 1.00 0.00 H new ATOM 424 N HIS A 31 1.291 6.578 4.877 1.00 0.00 N ATOM 425 CA HIS A 31 2.336 5.565 4.975 1.00 0.00 C ATOM 426 C HIS A 31 3.319 5.684 3.814 1.00 0.00 C ATOM 427 O HIS A 31 4.515 5.444 3.975 1.00 0.00 O ATOM 428 CB HIS A 31 1.720 4.166 4.995 1.00 0.00 C ATOM 429 CG HIS A 31 2.626 3.104 4.452 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.548 2.433 5.228 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.748 2.597 3.203 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.198 1.561 4.480 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.731 1.640 3.247 1.00 0.00 N ATOM 0 H HIS A 31 0.410 6.239 4.489 1.00 0.00 H new ATOM 0 HA HIS A 31 2.879 5.728 5.906 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.449 3.912 6.020 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.797 4.176 4.415 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.703 2.587 6.224 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.178 2.891 2.334 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.979 0.896 4.819 1.00 0.00 H new ATOM 441 N GLN A 32 2.805 6.056 2.646 1.00 0.00 N ATOM 442 CA GLN A 32 3.638 6.205 1.458 1.00 0.00 C ATOM 443 C GLN A 32 4.796 7.161 1.723 1.00 0.00 C ATOM 444 O GLN A 32 5.796 7.157 1.004 1.00 0.00 O ATOM 445 CB GLN A 32 2.801 6.712 0.283 1.00 0.00 C ATOM 446 CG GLN A 32 1.862 5.663 -0.292 1.00 0.00 C ATOM 447 CD GLN A 32 0.728 6.272 -1.093 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.744 7.462 -1.409 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.266 5.457 -1.425 1.00 0.00 N ATOM 0 H GLN A 32 1.817 6.260 2.497 1.00 0.00 H new ATOM 0 HA GLN A 32 4.048 5.227 1.207 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.216 7.572 0.609 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.469 7.061 -0.505 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.428 4.984 -0.929 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.448 5.066 0.521 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.238 4.477 -1.142 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.057 5.810 -1.963 1.00 0.00 H new ATOM 458 N LYS A 33 4.656 7.981 2.759 1.00 0.00 N ATOM 459 CA LYS A 33 5.690 8.943 3.120 1.00 0.00 C ATOM 460 C LYS A 33 7.019 8.241 3.380 1.00 0.00 C ATOM 461 O LYS A 33 8.086 8.795 3.115 1.00 0.00 O ATOM 462 CB LYS A 33 5.268 9.736 4.359 1.00 0.00 C ATOM 463 CG LYS A 33 4.314 10.878 4.055 1.00 0.00 C ATOM 464 CD LYS A 33 2.865 10.429 4.126 1.00 0.00 C ATOM 465 CE LYS A 33 1.939 11.419 3.436 1.00 0.00 C ATOM 466 NZ LYS A 33 1.592 12.564 4.322 1.00 0.00 N ATOM 0 H LYS A 33 3.835 7.998 3.364 1.00 0.00 H new ATOM 0 HA LYS A 33 5.820 9.630 2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.795 9.058 5.070 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.158 10.137 4.844 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.479 11.690 4.764 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.525 11.274 3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.764 9.449 3.660 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.568 10.318 5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.417 11.792 2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.026 10.909 3.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.960 13.216 3.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.113 12.210 5.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.460 13.067 4.596 1.00 0.00 H new ATOM 480 N ILE A 34 6.946 7.020 3.899 1.00 0.00 N ATOM 481 CA ILE A 34 8.144 6.243 4.192 1.00 0.00 C ATOM 482 C ILE A 34 8.871 5.850 2.911 1.00 0.00 C ATOM 483 O ILE A 34 10.033 5.444 2.943 1.00 0.00 O ATOM 484 CB ILE A 34 7.806 4.969 4.989 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.355 3.854 4.043 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.730 5.260 6.024 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.015 2.561 4.751 1.00 0.00 C ATOM 0 H ILE A 34 6.071 6.548 4.125 1.00 0.00 H new ATOM 0 HA ILE A 34 8.793 6.878 4.795 1.00 0.00 H new ATOM 0 HB ILE A 34 8.703 4.637 5.511 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.483 4.193 3.485 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.145 3.664 3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.503 4.349 6.578 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.086 6.025 6.714 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.829 5.614 5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.704 1.816 4.019 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.892 2.198 5.287 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.204 2.736 5.458 1.00 0.00 H new ATOM 499 N HIS A 35 8.180 5.975 1.782 1.00 0.00 N ATOM 500 CA HIS A 35 8.762 5.635 0.488 1.00 0.00 C ATOM 501 C HIS A 35 9.269 6.885 -0.225 1.00 0.00 C ATOM 502 O HIS A 35 10.264 6.840 -0.948 1.00 0.00 O ATOM 503 CB HIS A 35 7.732 4.918 -0.385 1.00 0.00 C ATOM 504 CG HIS A 35 7.158 3.690 0.251 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.937 2.694 0.802 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.873 3.301 0.425 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.156 1.744 1.285 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.899 2.088 1.069 1.00 0.00 N ATOM 0 H HIS A 35 7.217 6.309 1.737 1.00 0.00 H new ATOM 0 HA HIS A 35 9.607 4.969 0.661 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.922 5.609 -0.618 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.198 4.643 -1.331 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.957 2.691 0.832 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.992 3.843 0.115 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.489 0.840 1.773 1.00 0.00 H new