USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 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 27 ASN : amide:sc= -0.0388 K(o=-0.035,f=-1.1) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -156:sc= 0.00368 (180deg=0) USER MOD Set 2.1: A 15 CYS SG : rot 168:sc= -1.79 USER MOD Set 2.2: A 18 CYS SG : rot -36:sc= -0.263 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.47 K(o=-20,f=-23) USER MOD Set 2.4: A 32 GLN : amide:sc= -4.38 K(o=-20,f=-22!) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -9.82! C(o=-20!,f=-22!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -27:sc= 0.284 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0137 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.292 -1.236 0.191 1.00 0.00 N ATOM 141 CA TYR A 13 -6.097 -0.595 -0.343 1.00 0.00 C ATOM 142 C TYR A 13 -4.840 -1.353 0.072 1.00 0.00 C ATOM 143 O TYR A 13 -4.768 -1.902 1.173 1.00 0.00 O ATOM 144 CB TYR A 13 -6.013 0.855 0.136 1.00 0.00 C ATOM 145 CG TYR A 13 -7.322 1.604 0.031 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.652 2.305 -1.123 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.227 1.613 1.084 1.00 0.00 C ATOM 148 CE1 TYR A 13 -8.847 2.992 -1.223 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.425 2.295 0.992 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.730 2.984 -0.164 1.00 0.00 C ATOM 151 OH TYR A 13 -10.921 3.666 -0.259 1.00 0.00 O ATOM 0 HA TYR A 13 -6.164 -0.608 -1.431 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.679 0.867 1.174 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.256 1.379 -0.448 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.963 2.313 -1.955 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.990 1.077 1.991 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.088 3.533 -2.126 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.119 2.289 1.820 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.427 3.558 0.573 1.00 0.00 H new ATOM 161 N ILE A 14 -3.852 -1.379 -0.816 1.00 0.00 N ATOM 162 CA ILE A 14 -2.597 -2.068 -0.542 1.00 0.00 C ATOM 163 C ILE A 14 -1.430 -1.387 -1.249 1.00 0.00 C ATOM 164 O ILE A 14 -1.379 -1.338 -2.479 1.00 0.00 O ATOM 165 CB ILE A 14 -2.658 -3.544 -0.979 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.760 -4.280 -0.215 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.312 -4.217 -0.758 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.117 -4.190 -0.876 1.00 0.00 C ATOM 0 H ILE A 14 -3.896 -0.931 -1.731 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.441 -2.023 0.536 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.892 -3.584 -2.043 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.483 -5.329 -0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.828 -3.870 0.793 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.371 -5.259 -1.071 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.549 -3.705 -1.343 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.051 -4.170 0.299 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.849 -4.734 -0.279 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.416 -3.145 -0.952 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.065 -4.626 -1.874 1.00 0.00 H new ATOM 180 N CYS A 15 -0.494 -0.864 -0.465 1.00 0.00 N ATOM 181 CA CYS A 15 0.674 -0.187 -1.015 1.00 0.00 C ATOM 182 C CYS A 15 1.358 -1.052 -2.070 1.00 0.00 C ATOM 183 O CYS A 15 1.326 -2.281 -1.998 1.00 0.00 O ATOM 184 CB CYS A 15 1.664 0.154 0.100 1.00 0.00 C ATOM 185 SG CYS A 15 3.310 0.659 -0.495 1.00 0.00 S ATOM 0 H CYS A 15 -0.522 -0.896 0.554 1.00 0.00 H new ATOM 0 HA CYS A 15 0.338 0.736 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.247 0.957 0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.775 -0.714 0.750 1.00 0.00 H new ATOM 0 HG CYS A 15 3.989 1.170 0.489 1.00 0.00 H new ATOM 190 N THR A 16 1.977 -0.402 -3.050 1.00 0.00 N ATOM 191 CA THR A 16 2.668 -1.110 -4.120 1.00 0.00 C ATOM 192 C THR A 16 4.176 -1.108 -3.897 1.00 0.00 C ATOM 193 O THR A 16 4.876 -2.032 -4.311 1.00 0.00 O ATOM 194 CB THR A 16 2.363 -0.486 -5.495 1.00 0.00 C ATOM 195 OG1 THR A 16 3.166 -1.108 -6.504 1.00 0.00 O ATOM 196 CG2 THR A 16 2.629 1.012 -5.480 1.00 0.00 C ATOM 0 H THR A 16 2.014 0.615 -3.125 1.00 0.00 H new ATOM 0 HA THR A 16 2.303 -2.137 -4.106 1.00 0.00 H new ATOM 0 HB THR A 16 1.309 -0.650 -5.718 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.965 -0.707 -7.375 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.407 1.431 -6.461 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.995 1.487 -4.731 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.676 1.193 -5.237 1.00 0.00 H new ATOM 204 N VAL A 17 4.671 -0.064 -3.239 1.00 0.00 N ATOM 205 CA VAL A 17 6.097 0.057 -2.959 1.00 0.00 C ATOM 206 C VAL A 17 6.624 -1.184 -2.247 1.00 0.00 C ATOM 207 O VAL A 17 7.450 -1.920 -2.788 1.00 0.00 O ATOM 208 CB VAL A 17 6.396 1.297 -2.096 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.897 1.501 -1.956 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.735 2.531 -2.690 1.00 0.00 C ATOM 0 H VAL A 17 4.106 0.710 -2.890 1.00 0.00 H new ATOM 0 HA VAL A 17 6.601 0.163 -3.920 1.00 0.00 H new ATOM 0 HB VAL A 17 5.981 1.134 -1.101 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.089 2.382 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.341 0.625 -1.482 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.339 1.642 -2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.957 3.398 -2.067 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.118 2.700 -3.697 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.656 2.381 -2.732 1.00 0.00 H new ATOM 220 N CYS A 18 6.141 -1.411 -1.030 1.00 0.00 N ATOM 221 CA CYS A 18 6.563 -2.563 -0.242 1.00 0.00 C ATOM 222 C CYS A 18 5.507 -3.664 -0.280 1.00 0.00 C ATOM 223 O CYS A 18 5.826 -4.839 -0.457 1.00 0.00 O ATOM 224 CB CYS A 18 6.830 -2.147 1.206 1.00 0.00 C ATOM 225 SG CYS A 18 5.379 -1.449 2.058 1.00 0.00 S ATOM 0 H CYS A 18 5.457 -0.812 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 18 7.484 -2.952 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.182 -3.015 1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.634 -1.412 1.219 1.00 0.00 H new ATOM 0 HG CYS A 18 4.681 -0.743 1.219 1.00 0.00 H new ATOM 230 N GLY A 19 4.247 -3.274 -0.111 1.00 0.00 N ATOM 231 CA GLY A 19 3.163 -4.239 -0.129 1.00 0.00 C ATOM 232 C GLY A 19 2.357 -4.229 1.154 1.00 0.00 C ATOM 233 O GLY A 19 1.851 -5.265 1.587 1.00 0.00 O ATOM 0 H GLY A 19 3.958 -2.307 0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.504 -4.025 -0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.571 -5.237 -0.290 1.00 0.00 H new ATOM 237 N LYS A 20 2.236 -3.056 1.766 1.00 0.00 N ATOM 238 CA LYS A 20 1.486 -2.914 3.008 1.00 0.00 C ATOM 239 C LYS A 20 -0.013 -2.839 2.733 1.00 0.00 C ATOM 240 O LYS A 20 -0.438 -2.348 1.687 1.00 0.00 O ATOM 241 CB LYS A 20 1.940 -1.662 3.762 1.00 0.00 C ATOM 242 CG LYS A 20 1.645 -1.708 5.251 1.00 0.00 C ATOM 243 CD LYS A 20 2.811 -2.290 6.032 1.00 0.00 C ATOM 244 CE LYS A 20 2.726 -3.807 6.114 1.00 0.00 C ATOM 245 NZ LYS A 20 3.724 -4.367 7.067 1.00 0.00 N ATOM 0 H LYS A 20 2.648 -2.189 1.421 1.00 0.00 H new ATOM 0 HA LYS A 20 1.681 -3.792 3.623 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.012 -1.529 3.617 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.449 -0.790 3.330 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.430 -0.702 5.612 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.752 -2.307 5.428 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.749 -2.002 5.556 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.822 -1.870 7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.723 -4.098 6.426 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.889 -4.234 5.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.634 -5.403 7.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.683 -4.111 6.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.553 -3.979 8.017 1.00 0.00 H new ATOM 259 N ALA A 21 -0.809 -3.327 3.679 1.00 0.00 N ATOM 260 CA ALA A 21 -2.260 -3.312 3.539 1.00 0.00 C ATOM 261 C ALA A 21 -2.896 -2.346 4.532 1.00 0.00 C ATOM 262 O ALA A 21 -2.526 -2.313 5.706 1.00 0.00 O ATOM 263 CB ALA A 21 -2.823 -4.713 3.728 1.00 0.00 C ATOM 0 H ALA A 21 -0.473 -3.738 4.550 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.500 -2.969 2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.907 -4.687 3.621 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.400 -5.380 2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.565 -5.078 4.722 1.00 0.00 H new ATOM 269 N PHE A 22 -3.855 -1.560 4.054 1.00 0.00 N ATOM 270 CA PHE A 22 -4.543 -0.591 4.900 1.00 0.00 C ATOM 271 C PHE A 22 -6.055 -0.699 4.732 1.00 0.00 C ATOM 272 O PHE A 22 -6.549 -1.063 3.664 1.00 0.00 O ATOM 273 CB PHE A 22 -4.081 0.828 4.565 1.00 0.00 C ATOM 274 CG PHE A 22 -2.644 1.090 4.917 1.00 0.00 C ATOM 275 CD1 PHE A 22 -2.300 1.563 6.173 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.638 0.862 3.992 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.978 1.805 6.500 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.315 1.101 4.313 1.00 0.00 C ATOM 279 CZ PHE A 22 0.015 1.574 5.568 1.00 0.00 C ATOM 0 H PHE A 22 -4.174 -1.575 3.085 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.294 -0.811 5.938 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.224 1.006 3.499 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.712 1.542 5.095 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.073 1.745 6.905 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.890 0.493 3.009 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.723 2.174 7.482 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.460 0.918 3.583 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.048 1.763 5.820 1.00 0.00 H new ATOM 289 N THR A 23 -6.788 -0.380 5.795 1.00 0.00 N ATOM 290 CA THR A 23 -8.243 -0.442 5.767 1.00 0.00 C ATOM 291 C THR A 23 -8.837 0.841 5.196 1.00 0.00 C ATOM 292 O THR A 23 -10.024 0.896 4.871 1.00 0.00 O ATOM 293 CB THR A 23 -8.823 -0.681 7.174 1.00 0.00 C ATOM 294 OG1 THR A 23 -10.253 -0.719 7.115 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.379 0.413 8.134 1.00 0.00 C ATOM 0 H THR A 23 -6.396 -0.076 6.686 1.00 0.00 H new ATOM 0 HA THR A 23 -8.511 -1.281 5.125 1.00 0.00 H new ATOM 0 HB THR A 23 -8.450 -1.638 7.539 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.563 -0.189 6.351 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.800 0.224 9.121 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.291 0.420 8.199 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.727 1.380 7.770 1.00 0.00 H new ATOM 303 N ASP A 24 -8.006 1.870 5.076 1.00 0.00 N ATOM 304 CA ASP A 24 -8.449 3.152 4.542 1.00 0.00 C ATOM 305 C ASP A 24 -7.340 3.816 3.731 1.00 0.00 C ATOM 306 O ASP A 24 -6.161 3.702 4.064 1.00 0.00 O ATOM 307 CB ASP A 24 -8.890 4.077 5.678 1.00 0.00 C ATOM 308 CG ASP A 24 -10.368 3.946 5.989 1.00 0.00 C ATOM 309 OD1 ASP A 24 -10.857 2.800 6.078 1.00 0.00 O ATOM 310 OD2 ASP A 24 -11.036 4.990 6.146 1.00 0.00 O ATOM 0 H ASP A 24 -7.022 1.841 5.341 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.297 2.969 3.882 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.312 3.850 6.573 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.668 5.110 5.409 1.00 0.00 H new ATOM 315 N ARG A 25 -7.727 4.508 2.664 1.00 0.00 N ATOM 316 CA ARG A 25 -6.766 5.188 1.805 1.00 0.00 C ATOM 317 C ARG A 25 -5.959 6.213 2.596 1.00 0.00 C ATOM 318 O ARG A 25 -4.757 6.373 2.379 1.00 0.00 O ATOM 319 CB ARG A 25 -7.485 5.875 0.643 1.00 0.00 C ATOM 320 CG ARG A 25 -6.563 6.694 -0.245 1.00 0.00 C ATOM 321 CD ARG A 25 -5.641 5.803 -1.063 1.00 0.00 C ATOM 322 NE ARG A 25 -6.317 5.241 -2.229 1.00 0.00 N ATOM 323 CZ ARG A 25 -5.691 4.564 -3.186 1.00 0.00 C ATOM 324 NH1 ARG A 25 -4.382 4.367 -3.115 1.00 0.00 N ATOM 325 NH2 ARG A 25 -6.375 4.083 -4.216 1.00 0.00 N ATOM 0 H ARG A 25 -8.699 4.612 2.374 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.080 4.440 1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.982 5.118 0.036 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.263 6.525 1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.158 7.315 -0.914 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.967 7.368 0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.775 6.379 -1.389 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.268 4.994 -0.435 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.325 5.375 -2.314 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.853 4.735 -2.325 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.904 3.847 -3.851 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.382 4.233 -4.274 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.894 3.564 -4.950 1.00 0.00 H new ATOM 339 N SER A 26 -6.627 6.905 3.513 1.00 0.00 N ATOM 340 CA SER A 26 -5.974 7.918 4.333 1.00 0.00 C ATOM 341 C SER A 26 -4.748 7.341 5.035 1.00 0.00 C ATOM 342 O SER A 26 -3.653 7.895 4.951 1.00 0.00 O ATOM 343 CB SER A 26 -6.953 8.476 5.368 1.00 0.00 C ATOM 344 OG SER A 26 -7.787 7.453 5.884 1.00 0.00 O ATOM 0 H SER A 26 -7.621 6.782 3.707 1.00 0.00 H new ATOM 0 HA SER A 26 -5.649 8.726 3.678 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.399 8.943 6.182 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.566 9.254 4.912 1.00 0.00 H new ATOM 0 HG SER A 26 -8.402 7.835 6.544 1.00 0.00 H new ATOM 350 N ASN A 27 -4.942 6.223 5.727 1.00 0.00 N ATOM 351 CA ASN A 27 -3.853 5.570 6.445 1.00 0.00 C ATOM 352 C ASN A 27 -2.763 5.113 5.480 1.00 0.00 C ATOM 353 O ASN A 27 -1.620 4.886 5.880 1.00 0.00 O ATOM 354 CB ASN A 27 -4.383 4.373 7.237 1.00 0.00 C ATOM 355 CG ASN A 27 -4.821 4.754 8.638 1.00 0.00 C ATOM 356 OD1 ASN A 27 -4.989 5.934 8.948 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.009 3.755 9.491 1.00 0.00 N ATOM 0 H ASN A 27 -5.842 5.750 5.806 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.421 6.293 7.137 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.225 3.932 6.703 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.608 3.609 7.297 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.305 3.950 10.448 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.858 2.792 9.190 1.00 0.00 H new ATOM 364 N LEU A 28 -3.123 4.982 4.209 1.00 0.00 N ATOM 365 CA LEU A 28 -2.175 4.553 3.185 1.00 0.00 C ATOM 366 C LEU A 28 -1.352 5.733 2.677 1.00 0.00 C ATOM 367 O LEU A 28 -0.125 5.661 2.606 1.00 0.00 O ATOM 368 CB LEU A 28 -2.916 3.894 2.021 1.00 0.00 C ATOM 369 CG LEU A 28 -2.065 3.532 0.803 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.993 2.521 1.182 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.940 2.990 -0.318 1.00 0.00 C ATOM 0 H LEU A 28 -4.064 5.166 3.862 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.497 3.827 3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.394 2.986 2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.712 4.564 1.697 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.572 4.437 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.397 2.275 0.303 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.347 2.946 1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.465 1.616 1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.317 2.738 -1.176 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.461 2.097 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.669 3.746 -0.609 1.00 0.00 H new ATOM 383 N ILE A 29 -2.036 6.817 2.327 1.00 0.00 N ATOM 384 CA ILE A 29 -1.367 8.013 1.829 1.00 0.00 C ATOM 385 C ILE A 29 -0.229 8.432 2.754 1.00 0.00 C ATOM 386 O ILE A 29 0.816 8.897 2.299 1.00 0.00 O ATOM 387 CB ILE A 29 -2.352 9.188 1.681 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.511 8.798 0.762 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.633 10.417 1.145 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.731 9.677 0.921 1.00 0.00 C ATOM 0 H ILE A 29 -3.052 6.892 2.379 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.962 7.763 0.849 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.758 9.429 2.663 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.174 8.843 -0.274 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.790 7.763 0.962 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.342 11.239 1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.839 10.704 1.835 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.202 10.190 0.170 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.512 9.342 0.239 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.094 9.614 1.947 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.468 10.710 0.692 1.00 0.00 H new ATOM 402 N LYS A 30 -0.437 8.261 4.055 1.00 0.00 N ATOM 403 CA LYS A 30 0.572 8.618 5.045 1.00 0.00 C ATOM 404 C LYS A 30 1.701 7.593 5.065 1.00 0.00 C ATOM 405 O LYS A 30 2.820 7.895 5.480 1.00 0.00 O ATOM 406 CB LYS A 30 -0.062 8.722 6.434 1.00 0.00 C ATOM 407 CG LYS A 30 -0.051 7.414 7.207 1.00 0.00 C ATOM 408 CD LYS A 30 -0.794 7.540 8.526 1.00 0.00 C ATOM 409 CE LYS A 30 -0.957 6.188 9.205 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.907 6.253 10.350 1.00 0.00 N ATOM 0 H LYS A 30 -1.296 7.877 4.449 1.00 0.00 H new ATOM 0 HA LYS A 30 0.989 9.586 4.769 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.469 9.480 7.011 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.092 9.064 6.330 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.509 6.630 6.604 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.979 7.111 7.396 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.253 8.217 9.187 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.775 7.981 8.351 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.313 5.457 8.479 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.014 5.839 9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.700 5.482 11.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.804 7.167 10.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.881 6.155 9.999 1.00 0.00 H new ATOM 424 N HIS A 31 1.400 6.379 4.613 1.00 0.00 N ATOM 425 CA HIS A 31 2.392 5.310 4.577 1.00 0.00 C ATOM 426 C HIS A 31 3.403 5.543 3.459 1.00 0.00 C ATOM 427 O HIS A 31 4.608 5.391 3.658 1.00 0.00 O ATOM 428 CB HIS A 31 1.706 3.957 4.386 1.00 0.00 C ATOM 429 CG HIS A 31 2.653 2.848 4.044 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.212 2.017 4.992 1.00 0.00 N ATOM 431 CD2 HIS A 31 3.139 2.435 2.850 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.002 1.141 4.395 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.974 1.373 3.095 1.00 0.00 N ATOM 0 H HIS A 31 0.478 6.112 4.267 1.00 0.00 H new ATOM 0 HA HIS A 31 2.924 5.309 5.528 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.171 3.698 5.300 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.962 4.045 3.595 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.912 2.862 1.884 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.573 0.367 4.887 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.489 0.848 2.388 1.00 0.00 H new ATOM 441 N GLN A 32 2.903 5.913 2.283 1.00 0.00 N ATOM 442 CA GLN A 32 3.764 6.166 1.134 1.00 0.00 C ATOM 443 C GLN A 32 4.924 7.080 1.513 1.00 0.00 C ATOM 444 O GLN A 32 6.008 6.997 0.936 1.00 0.00 O ATOM 445 CB GLN A 32 2.957 6.791 -0.006 1.00 0.00 C ATOM 446 CG GLN A 32 2.363 5.769 -0.962 1.00 0.00 C ATOM 447 CD GLN A 32 1.710 4.606 -0.241 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.782 4.791 0.547 1.00 0.00 O ATOM 449 NE2 GLN A 32 2.192 3.398 -0.508 1.00 0.00 N ATOM 0 H GLN A 32 1.908 6.044 2.102 1.00 0.00 H new ATOM 0 HA GLN A 32 4.172 5.212 0.801 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.152 7.392 0.417 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.600 7.469 -0.566 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.625 6.258 -1.598 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.148 5.391 -1.617 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.962 3.291 -1.168 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.792 2.577 -0.053 1.00 0.00 H new ATOM 458 N LYS A 33 4.689 7.953 2.486 1.00 0.00 N ATOM 459 CA LYS A 33 5.714 8.884 2.944 1.00 0.00 C ATOM 460 C LYS A 33 6.984 8.140 3.346 1.00 0.00 C ATOM 461 O LYS A 33 8.092 8.645 3.167 1.00 0.00 O ATOM 462 CB LYS A 33 5.195 9.704 4.127 1.00 0.00 C ATOM 463 CG LYS A 33 4.026 10.608 3.775 1.00 0.00 C ATOM 464 CD LYS A 33 3.645 11.507 4.939 1.00 0.00 C ATOM 465 CE LYS A 33 2.875 12.732 4.468 1.00 0.00 C ATOM 466 NZ LYS A 33 2.195 13.426 5.596 1.00 0.00 N ATOM 0 H LYS A 33 3.797 8.036 2.973 1.00 0.00 H new ATOM 0 HA LYS A 33 5.953 9.557 2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.891 9.025 4.923 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.009 10.313 4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.286 11.220 2.911 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.168 10.000 3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.039 10.946 5.650 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.545 11.822 5.467 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.558 13.423 3.975 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.135 12.433 3.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.681 14.255 5.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.524 12.774 6.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.904 13.734 6.292 1.00 0.00 H new ATOM 480 N ILE A 34 6.814 6.939 3.887 1.00 0.00 N ATOM 481 CA ILE A 34 7.947 6.125 4.311 1.00 0.00 C ATOM 482 C ILE A 34 8.833 5.756 3.126 1.00 0.00 C ATOM 483 O ILE A 34 9.986 5.361 3.299 1.00 0.00 O ATOM 484 CB ILE A 34 7.483 4.835 5.012 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.160 3.755 3.978 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.272 5.115 5.889 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.712 2.446 4.591 1.00 0.00 C ATOM 0 H ILE A 34 5.903 6.508 4.042 1.00 0.00 H new ATOM 0 HA ILE A 34 8.520 6.726 5.017 1.00 0.00 H new ATOM 0 HB ILE A 34 8.291 4.473 5.647 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.378 4.122 3.313 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.042 3.576 3.364 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.956 4.193 6.378 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.534 5.855 6.645 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.458 5.497 5.274 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.500 1.727 3.799 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.501 2.056 5.233 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.811 2.611 5.182 1.00 0.00 H new ATOM 499 N HIS A 35 8.286 5.890 1.922 1.00 0.00 N ATOM 500 CA HIS A 35 9.028 5.573 0.706 1.00 0.00 C ATOM 501 C HIS A 35 9.561 6.842 0.048 1.00 0.00 C ATOM 502 O HIS A 35 10.383 6.782 -0.867 1.00 0.00 O ATOM 503 CB HIS A 35 8.137 4.811 -0.275 1.00 0.00 C ATOM 504 CG HIS A 35 7.515 3.582 0.311 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.245 2.592 0.934 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.222 3.185 0.368 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.429 1.639 1.348 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.195 1.975 1.017 1.00 0.00 N ATOM 0 H HIS A 35 7.333 6.216 1.762 1.00 0.00 H new ATOM 0 HA HIS A 35 9.875 4.944 0.980 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.348 5.475 -0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.728 4.529 -1.146 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.258 2.595 1.056 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.370 3.720 -0.024 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.721 0.739 1.868 1.00 0.00 H new