USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 177 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 174:sc= -0.364 USER MOD Set 1.2: A 18 CYS SG : rot -111:sc= -0.693 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.069 K(o=-4.8,f=-8.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.81! C(o=-4.8!,f=-4.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= 0.574 (180deg=0.169) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.258 K(o=-0.26,f=-0.81) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.231 X(o=-0.23,f=-0.63) USER MOD Single : A 33 LYS NZ :NH3+ 143:sc= 0.798 (180deg=-0.0299) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.169 -6.881 0.314 1.00 0.00 N ATOM 131 CA TYR A 13 2.282 -5.907 0.939 1.00 0.00 C ATOM 132 C TYR A 13 3.011 -5.128 2.029 1.00 0.00 C ATOM 133 O TYR A 13 3.102 -5.576 3.172 1.00 0.00 O ATOM 134 CB TYR A 13 1.057 -6.607 1.529 1.00 0.00 C ATOM 135 CG TYR A 13 0.476 -7.673 0.627 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.065 -7.370 -0.665 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.339 -8.984 1.068 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.467 -8.341 -1.491 1.00 0.00 C ATOM 139 CE2 TYR A 13 -0.191 -9.961 0.248 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.593 -9.635 -1.030 1.00 0.00 C ATOM 141 OH TYR A 13 -1.121 -10.605 -1.851 1.00 0.00 O ATOM 0 HA TYR A 13 1.956 -5.205 0.172 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.331 -7.059 2.482 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.289 -5.862 1.739 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.163 -6.358 -1.030 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.652 -9.243 2.069 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.783 -8.088 -2.492 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.290 -10.975 0.606 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.140 -11.462 -1.375 1.00 0.00 H new ATOM 151 N GLU A 14 3.528 -3.958 1.667 1.00 0.00 N ATOM 152 CA GLU A 14 4.249 -3.116 2.614 1.00 0.00 C ATOM 153 C GLU A 14 3.804 -1.661 2.496 1.00 0.00 C ATOM 154 O GLU A 14 3.889 -1.058 1.426 1.00 0.00 O ATOM 155 CB GLU A 14 5.757 -3.220 2.378 1.00 0.00 C ATOM 156 CG GLU A 14 6.570 -2.230 3.195 1.00 0.00 C ATOM 157 CD GLU A 14 6.786 -0.915 2.471 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.663 -0.893 1.229 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.077 0.093 3.149 1.00 0.00 O ATOM 0 H GLU A 14 3.461 -3.572 0.725 1.00 0.00 H new ATOM 0 HA GLU A 14 4.021 -3.468 3.620 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.085 -4.232 2.617 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.963 -3.060 1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.062 -2.041 4.140 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.537 -2.671 3.436 1.00 0.00 H new ATOM 166 N CYS A 15 3.327 -1.102 3.604 1.00 0.00 N ATOM 167 CA CYS A 15 2.868 0.281 3.627 1.00 0.00 C ATOM 168 C CYS A 15 4.038 1.246 3.465 1.00 0.00 C ATOM 169 O CYS A 15 5.068 1.107 4.126 1.00 0.00 O ATOM 170 CB CYS A 15 2.129 0.573 4.935 1.00 0.00 C ATOM 171 SG CYS A 15 1.380 2.232 5.011 1.00 0.00 S ATOM 0 H CYS A 15 3.249 -1.587 4.498 1.00 0.00 H new ATOM 0 HA CYS A 15 2.184 0.424 2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.347 -0.174 5.073 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.826 0.462 5.766 1.00 0.00 H new ATOM 0 HG CYS A 15 0.669 2.338 6.094 1.00 0.00 H new ATOM 176 N CYS A 16 3.873 2.225 2.582 1.00 0.00 N ATOM 177 CA CYS A 16 4.914 3.214 2.332 1.00 0.00 C ATOM 178 C CYS A 16 4.692 4.464 3.179 1.00 0.00 C ATOM 179 O CYS A 16 5.624 5.226 3.433 1.00 0.00 O ATOM 180 CB CYS A 16 4.945 3.589 0.849 1.00 0.00 C ATOM 181 SG CYS A 16 5.237 2.180 -0.268 1.00 0.00 S ATOM 0 H CYS A 16 3.027 2.354 2.027 1.00 0.00 H new ATOM 0 HA CYS A 16 5.872 2.774 2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.998 4.059 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.725 4.333 0.690 1.00 0.00 H new ATOM 0 HG CYS A 16 5.244 2.597 -1.499 1.00 0.00 H new ATOM 186 N GLU A 17 3.452 4.666 3.613 1.00 0.00 N ATOM 187 CA GLU A 17 3.108 5.823 4.430 1.00 0.00 C ATOM 188 C GLU A 17 3.960 5.868 5.696 1.00 0.00 C ATOM 189 O GLU A 17 4.623 6.867 5.976 1.00 0.00 O ATOM 190 CB GLU A 17 1.624 5.790 4.803 1.00 0.00 C ATOM 191 CG GLU A 17 0.696 5.772 3.600 1.00 0.00 C ATOM 192 CD GLU A 17 0.539 7.139 2.964 1.00 0.00 C ATOM 193 OE1 GLU A 17 0.129 8.081 3.675 1.00 0.00 O ATOM 194 OE2 GLU A 17 0.826 7.268 1.755 1.00 0.00 O ATOM 0 H GLU A 17 2.669 4.043 3.412 1.00 0.00 H new ATOM 0 HA GLU A 17 3.308 6.720 3.845 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.431 4.908 5.414 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.393 6.660 5.417 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.082 5.073 2.858 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.283 5.403 3.906 1.00 0.00 H new ATOM 201 N CYS A 18 3.937 4.778 6.456 1.00 0.00 N ATOM 202 CA CYS A 18 4.705 4.691 7.692 1.00 0.00 C ATOM 203 C CYS A 18 5.919 3.783 7.516 1.00 0.00 C ATOM 204 O CYS A 18 7.031 4.132 7.909 1.00 0.00 O ATOM 205 CB CYS A 18 3.825 4.169 8.829 1.00 0.00 C ATOM 206 SG CYS A 18 3.111 2.521 8.520 1.00 0.00 S ATOM 0 H CYS A 18 3.394 3.942 6.237 1.00 0.00 H new ATOM 0 HA CYS A 18 5.055 5.692 7.943 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.416 4.131 9.744 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.015 4.878 9.002 1.00 0.00 H new ATOM 0 HG CYS A 18 1.826 2.629 8.356 1.00 0.00 H new ATOM 211 N GLY A 19 5.696 2.616 6.920 1.00 0.00 N ATOM 212 CA GLY A 19 6.780 1.676 6.701 1.00 0.00 C ATOM 213 C GLY A 19 6.510 0.323 7.331 1.00 0.00 C ATOM 214 O GLY A 19 7.437 -0.372 7.748 1.00 0.00 O ATOM 0 H GLY A 19 4.784 2.305 6.585 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.937 1.550 5.630 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.702 2.087 7.112 1.00 0.00 H new ATOM 218 N LYS A 20 5.237 -0.052 7.401 1.00 0.00 N ATOM 219 CA LYS A 20 4.847 -1.330 7.984 1.00 0.00 C ATOM 220 C LYS A 20 4.651 -2.385 6.901 1.00 0.00 C ATOM 221 O LYS A 20 4.454 -2.058 5.730 1.00 0.00 O ATOM 222 CB LYS A 20 3.559 -1.171 8.796 1.00 0.00 C ATOM 223 CG LYS A 20 3.445 -2.148 9.953 1.00 0.00 C ATOM 224 CD LYS A 20 2.150 -1.952 10.723 1.00 0.00 C ATOM 225 CE LYS A 20 1.832 -3.157 11.595 1.00 0.00 C ATOM 226 NZ LYS A 20 1.483 -4.354 10.781 1.00 0.00 N ATOM 0 H LYS A 20 4.458 0.511 7.061 1.00 0.00 H new ATOM 0 HA LYS A 20 5.648 -1.659 8.646 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.507 -0.154 9.184 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.703 -1.303 8.134 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.493 -3.169 9.574 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.293 -2.017 10.626 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.227 -1.061 11.346 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.332 -1.782 10.023 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.691 -3.385 12.226 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.003 -2.915 12.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.972 -5.040 11.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.879 -4.068 9.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.353 -4.792 10.416 1.00 0.00 H new ATOM 240 N VAL A 21 4.704 -3.652 7.299 1.00 0.00 N ATOM 241 CA VAL A 21 4.529 -4.756 6.362 1.00 0.00 C ATOM 242 C VAL A 21 3.390 -5.670 6.796 1.00 0.00 C ATOM 243 O VAL A 21 2.986 -5.667 7.959 1.00 0.00 O ATOM 244 CB VAL A 21 5.819 -5.588 6.228 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.656 -6.656 5.158 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.004 -4.687 5.918 1.00 0.00 C ATOM 0 H VAL A 21 4.867 -3.940 8.264 1.00 0.00 H new ATOM 0 HA VAL A 21 4.288 -4.315 5.395 1.00 0.00 H new ATOM 0 HB VAL A 21 6.010 -6.086 7.178 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.577 -7.234 5.077 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.834 -7.319 5.428 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.440 -6.182 4.201 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.907 -5.291 5.827 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.825 -4.159 4.981 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.132 -3.964 6.723 1.00 0.00 H new ATOM 256 N PHE A 22 2.876 -6.454 5.855 1.00 0.00 N ATOM 257 CA PHE A 22 1.781 -7.375 6.139 1.00 0.00 C ATOM 258 C PHE A 22 1.913 -8.649 5.310 1.00 0.00 C ATOM 259 O PHE A 22 2.716 -8.717 4.380 1.00 0.00 O ATOM 260 CB PHE A 22 0.435 -6.705 5.855 1.00 0.00 C ATOM 261 CG PHE A 22 0.240 -5.414 6.597 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.964 -4.284 6.251 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.668 -5.329 7.641 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.787 -3.095 6.933 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.849 -4.143 8.326 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.122 -3.024 7.971 1.00 0.00 C ATOM 0 H PHE A 22 3.200 -6.470 4.888 1.00 0.00 H new ATOM 0 HA PHE A 22 1.830 -7.643 7.195 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.351 -6.516 4.785 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.368 -7.393 6.121 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.675 -4.333 5.439 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.241 -6.200 7.922 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.359 -2.222 6.655 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.559 -4.091 9.139 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.264 -2.095 8.504 1.00 0.00 H new ATOM 276 N SER A 23 1.118 -9.657 5.656 1.00 0.00 N ATOM 277 CA SER A 23 1.148 -10.931 4.947 1.00 0.00 C ATOM 278 C SER A 23 0.143 -10.938 3.799 1.00 0.00 C ATOM 279 O SER A 23 0.441 -11.411 2.702 1.00 0.00 O ATOM 280 CB SER A 23 0.847 -12.082 5.910 1.00 0.00 C ATOM 281 OG SER A 23 1.895 -12.247 6.850 1.00 0.00 O ATOM 0 H SER A 23 0.446 -9.616 6.422 1.00 0.00 H new ATOM 0 HA SER A 23 2.147 -11.065 4.533 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.089 -11.887 6.434 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.710 -13.005 5.347 1.00 0.00 H new ATOM 0 HG SER A 23 1.678 -12.987 7.455 1.00 0.00 H new ATOM 287 N ARG A 24 -1.048 -10.410 4.060 1.00 0.00 N ATOM 288 CA ARG A 24 -2.098 -10.356 3.051 1.00 0.00 C ATOM 289 C ARG A 24 -2.550 -8.918 2.813 1.00 0.00 C ATOM 290 O ARG A 24 -2.887 -8.197 3.753 1.00 0.00 O ATOM 291 CB ARG A 24 -3.291 -11.212 3.478 1.00 0.00 C ATOM 292 CG ARG A 24 -2.936 -12.669 3.730 1.00 0.00 C ATOM 293 CD ARG A 24 -4.103 -13.429 4.341 1.00 0.00 C ATOM 294 NE ARG A 24 -5.187 -13.630 3.382 1.00 0.00 N ATOM 295 CZ ARG A 24 -6.289 -14.320 3.653 1.00 0.00 C ATOM 296 NH1 ARG A 24 -6.452 -14.872 4.848 1.00 0.00 N ATOM 297 NH2 ARG A 24 -7.230 -14.459 2.729 1.00 0.00 N ATOM 0 H ARG A 24 -1.310 -10.013 4.962 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.692 -10.750 2.120 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.724 -10.790 4.385 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.058 -11.162 2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.644 -13.141 2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.075 -12.725 4.396 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.756 -14.396 4.704 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.480 -12.881 5.205 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.092 -13.218 2.454 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.730 -14.767 5.561 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.299 -15.401 5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.108 -14.036 1.809 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.076 -14.989 2.938 1.00 0.00 H new ATOM 311 N LYS A 25 -2.555 -8.506 1.550 1.00 0.00 N ATOM 312 CA LYS A 25 -2.965 -7.155 1.186 1.00 0.00 C ATOM 313 C LYS A 25 -4.122 -6.684 2.062 1.00 0.00 C ATOM 314 O LYS A 25 -4.099 -5.573 2.593 1.00 0.00 O ATOM 315 CB LYS A 25 -3.374 -7.103 -0.287 1.00 0.00 C ATOM 316 CG LYS A 25 -3.275 -5.715 -0.897 1.00 0.00 C ATOM 317 CD LYS A 25 -3.205 -5.776 -2.414 1.00 0.00 C ATOM 318 CE LYS A 25 -4.578 -6.008 -3.027 1.00 0.00 C ATOM 319 NZ LYS A 25 -4.484 -6.570 -4.402 1.00 0.00 N ATOM 0 H LYS A 25 -2.279 -9.089 0.760 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.116 -6.489 1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.743 -7.786 -0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.399 -7.461 -0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.138 -5.122 -0.595 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.390 -5.209 -0.511 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.787 -4.845 -2.798 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.530 -6.577 -2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.148 -6.689 -2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.126 -5.066 -3.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.440 -6.713 -4.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.963 -5.909 -5.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.983 -7.481 -4.371 1.00 0.00 H new ATOM 333 N ASP A 26 -5.131 -7.535 2.210 1.00 0.00 N ATOM 334 CA ASP A 26 -6.295 -7.207 3.024 1.00 0.00 C ATOM 335 C ASP A 26 -5.878 -6.492 4.306 1.00 0.00 C ATOM 336 O ASP A 26 -6.358 -5.398 4.601 1.00 0.00 O ATOM 337 CB ASP A 26 -7.080 -8.475 3.365 1.00 0.00 C ATOM 338 CG ASP A 26 -8.394 -8.173 4.058 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.419 -7.265 4.915 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.399 -8.845 3.742 1.00 0.00 O ATOM 0 H ASP A 26 -5.166 -8.458 1.777 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.934 -6.538 2.447 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.275 -9.035 2.450 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.473 -9.114 4.006 1.00 0.00 H new ATOM 345 N GLN A 27 -4.984 -7.119 5.063 1.00 0.00 N ATOM 346 CA GLN A 27 -4.504 -6.544 6.314 1.00 0.00 C ATOM 347 C GLN A 27 -3.876 -5.174 6.077 1.00 0.00 C ATOM 348 O GLN A 27 -3.920 -4.301 6.945 1.00 0.00 O ATOM 349 CB GLN A 27 -3.488 -7.477 6.973 1.00 0.00 C ATOM 350 CG GLN A 27 -4.015 -8.884 7.206 1.00 0.00 C ATOM 351 CD GLN A 27 -5.423 -8.894 7.768 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.755 -8.108 8.656 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.261 -9.785 7.252 1.00 0.00 N ATOM 0 H GLN A 27 -4.577 -8.025 4.832 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.358 -6.422 6.980 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.597 -7.531 6.347 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.181 -7.050 7.928 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.999 -9.434 6.265 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.350 -9.408 7.893 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.944 -10.417 6.517 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.222 -9.837 7.590 1.00 0.00 H new ATOM 362 N LEU A 28 -3.291 -4.993 4.899 1.00 0.00 N ATOM 363 CA LEU A 28 -2.652 -3.729 4.547 1.00 0.00 C ATOM 364 C LEU A 28 -3.695 -2.655 4.255 1.00 0.00 C ATOM 365 O LEU A 28 -3.622 -1.545 4.781 1.00 0.00 O ATOM 366 CB LEU A 28 -1.742 -3.916 3.333 1.00 0.00 C ATOM 367 CG LEU A 28 -0.916 -2.697 2.920 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.425 -2.693 3.636 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.716 -2.674 1.411 1.00 0.00 C ATOM 0 H LEU A 28 -3.245 -5.705 4.170 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.051 -3.404 5.397 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.059 -4.740 3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.358 -4.217 2.485 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.462 -1.799 3.208 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.999 -1.818 3.329 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.262 -2.661 4.713 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.977 -3.597 3.379 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.126 -1.800 1.135 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.192 -3.578 1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.686 -2.628 0.916 1.00 0.00 H new ATOM 381 N VAL A 29 -4.667 -2.994 3.414 1.00 0.00 N ATOM 382 CA VAL A 29 -5.727 -2.060 3.054 1.00 0.00 C ATOM 383 C VAL A 29 -6.323 -1.402 4.293 1.00 0.00 C ATOM 384 O VAL A 29 -6.332 -0.177 4.414 1.00 0.00 O ATOM 385 CB VAL A 29 -6.851 -2.763 2.269 1.00 0.00 C ATOM 386 CG1 VAL A 29 -7.960 -1.778 1.928 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.296 -3.410 1.009 1.00 0.00 C ATOM 0 H VAL A 29 -4.742 -3.909 2.969 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.275 -1.296 2.422 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.274 -3.547 2.897 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.745 -2.292 1.374 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.375 -1.365 2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.555 -0.970 1.318 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.103 -3.902 0.467 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.846 -2.646 0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.540 -4.147 1.281 1.00 0.00 H new ATOM 397 N SER A 30 -6.821 -2.223 5.212 1.00 0.00 N ATOM 398 CA SER A 30 -7.422 -1.721 6.442 1.00 0.00 C ATOM 399 C SER A 30 -6.480 -0.753 7.151 1.00 0.00 C ATOM 400 O SER A 30 -6.899 0.301 7.630 1.00 0.00 O ATOM 401 CB SER A 30 -7.776 -2.882 7.373 1.00 0.00 C ATOM 402 OG SER A 30 -8.321 -2.409 8.593 1.00 0.00 O ATOM 0 H SER A 30 -6.820 -3.240 5.128 1.00 0.00 H new ATOM 0 HA SER A 30 -8.334 -1.185 6.179 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.492 -3.541 6.882 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.884 -3.475 7.575 1.00 0.00 H new ATOM 0 HG SER A 30 -8.540 -3.170 9.170 1.00 0.00 H new ATOM 408 N HIS A 31 -5.204 -1.120 7.215 1.00 0.00 N ATOM 409 CA HIS A 31 -4.200 -0.285 7.866 1.00 0.00 C ATOM 410 C HIS A 31 -4.062 1.056 7.151 1.00 0.00 C ATOM 411 O HIS A 31 -4.305 2.110 7.737 1.00 0.00 O ATOM 412 CB HIS A 31 -2.850 -1.002 7.894 1.00 0.00 C ATOM 413 CG HIS A 31 -1.687 -0.081 8.095 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.420 0.545 9.294 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.716 0.318 7.240 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.337 1.290 9.168 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.111 1.170 7.931 1.00 0.00 N ATOM 0 H HIS A 31 -4.841 -1.989 6.824 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.526 -0.100 8.889 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.858 -1.743 8.693 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.716 -1.544 6.958 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.973 0.448 10.146 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.611 0.022 6.207 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.107 1.895 9.945 1.00 0.00 H new ATOM 425 N GLN A 32 -3.670 1.006 5.881 1.00 0.00 N ATOM 426 CA GLN A 32 -3.499 2.217 5.088 1.00 0.00 C ATOM 427 C GLN A 32 -4.555 3.257 5.446 1.00 0.00 C ATOM 428 O GLN A 32 -4.313 4.461 5.354 1.00 0.00 O ATOM 429 CB GLN A 32 -3.575 1.889 3.596 1.00 0.00 C ATOM 430 CG GLN A 32 -2.439 1.003 3.109 1.00 0.00 C ATOM 431 CD GLN A 32 -2.399 0.883 1.598 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.397 1.126 0.918 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.243 0.506 1.064 1.00 0.00 N ATOM 0 H GLN A 32 -3.465 0.141 5.381 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.517 2.632 5.313 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.524 1.395 3.389 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.569 2.819 3.027 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.491 1.407 3.463 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.545 0.010 3.546 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.442 0.315 1.665 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.156 0.408 0.052 1.00 0.00 H new ATOM 442 N LYS A 33 -5.728 2.785 5.855 1.00 0.00 N ATOM 443 CA LYS A 33 -6.822 3.673 6.229 1.00 0.00 C ATOM 444 C LYS A 33 -6.342 4.754 7.193 1.00 0.00 C ATOM 445 O LYS A 33 -6.579 5.943 6.978 1.00 0.00 O ATOM 446 CB LYS A 33 -7.959 2.874 6.869 1.00 0.00 C ATOM 447 CG LYS A 33 -8.518 1.784 5.969 1.00 0.00 C ATOM 448 CD LYS A 33 -9.104 2.362 4.692 1.00 0.00 C ATOM 449 CE LYS A 33 -8.059 2.455 3.591 1.00 0.00 C ATOM 450 NZ LYS A 33 -8.009 1.215 2.768 1.00 0.00 N ATOM 0 H LYS A 33 -5.945 1.792 5.936 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.189 4.156 5.323 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.599 2.422 7.793 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.764 3.557 7.141 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.728 1.076 5.720 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.287 1.228 6.504 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.933 1.739 4.356 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.511 3.353 4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.282 3.308 2.950 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.080 2.637 4.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.833 1.465 1.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.243 0.601 3.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.916 0.712 2.843 1.00 0.00 H new ATOM 464 N THR A 34 -5.663 4.333 8.256 1.00 0.00 N ATOM 465 CA THR A 34 -5.149 5.264 9.252 1.00 0.00 C ATOM 466 C THR A 34 -4.480 6.463 8.590 1.00 0.00 C ATOM 467 O THR A 34 -4.413 7.548 9.170 1.00 0.00 O ATOM 468 CB THR A 34 -4.137 4.580 10.191 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.664 5.515 11.166 1.00 0.00 O ATOM 470 CG2 THR A 34 -2.961 4.021 9.404 1.00 0.00 C ATOM 0 H THR A 34 -5.457 3.353 8.449 1.00 0.00 H new ATOM 0 HA THR A 34 -6.003 5.605 9.837 1.00 0.00 H new ATOM 0 HB THR A 34 -4.642 3.755 10.694 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.022 5.072 11.760 1.00 0.00 H new ATOM 0 HG21 THR A 34 -2.260 3.543 10.088 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.322 3.288 8.683 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.458 4.832 8.877 1.00 0.00 H new ATOM 478 N HIS A 35 -3.986 6.262 7.372 1.00 0.00 N ATOM 479 CA HIS A 35 -3.324 7.329 6.631 1.00 0.00 C ATOM 480 C HIS A 35 -4.313 8.058 5.727 1.00 0.00 C ATOM 481 O HIS A 35 -3.989 8.411 4.593 1.00 0.00 O ATOM 482 CB HIS A 35 -2.175 6.761 5.796 1.00 0.00 C ATOM 483 CG HIS A 35 -1.187 5.970 6.596 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.571 6.461 7.728 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.711 4.715 6.424 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.244 5.542 8.216 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.177 4.473 7.444 1.00 0.00 N ATOM 0 H HIS A 35 -4.032 5.371 6.878 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.923 8.043 7.351 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.586 6.126 5.012 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.656 7.582 5.302 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.721 7.388 8.126 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.979 4.031 5.632 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.860 5.648 9.097 1.00 0.00 H new