USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 186 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 100:sc= -1.65 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -1.55 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.91! K(o=-15!,f=-16) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.25 K(o=-15,f=-14!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -5.29! C(o=-15!,f=-16!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 HIS : no HD1:sc= -3.31 K(o=-3.3,f=-2.7) USER MOD Single : A 30 GLN : amide:sc= -1.05 K(o=-1,f=-0.24) USER MOD Single : A 33 SER OG : rot -42:sc= 0.174 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.557 -10.765 -4.123 1.00 0.00 N ATOM 125 CA PRO A 12 -9.392 -10.377 -2.982 1.00 0.00 C ATOM 126 C PRO A 12 -9.162 -8.930 -2.561 1.00 0.00 C ATOM 127 O PRO A 12 -10.103 -8.220 -2.205 1.00 0.00 O ATOM 128 CB PRO A 12 -8.945 -11.334 -1.874 1.00 0.00 C ATOM 129 CG PRO A 12 -7.551 -11.712 -2.239 1.00 0.00 C ATOM 130 CD PRO A 12 -7.506 -11.724 -3.742 1.00 0.00 C ATOM 0 HA PRO A 12 -10.455 -10.439 -3.215 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.982 -10.853 -0.897 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.592 -12.210 -1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.834 -10.999 -1.833 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.293 -12.690 -1.833 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.529 -11.419 -4.117 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.705 -12.718 -4.142 1.00 0.00 H new ATOM 138 N TYR A 13 -7.907 -8.498 -2.604 1.00 0.00 N ATOM 139 CA TYR A 13 -7.554 -7.135 -2.225 1.00 0.00 C ATOM 140 C TYR A 13 -7.566 -6.212 -3.439 1.00 0.00 C ATOM 141 O TYR A 13 -7.173 -6.605 -4.538 1.00 0.00 O ATOM 142 CB TYR A 13 -6.175 -7.108 -1.564 1.00 0.00 C ATOM 143 CG TYR A 13 -5.881 -8.332 -0.727 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.893 -8.981 -0.030 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.591 -8.840 -0.632 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.628 -10.100 0.737 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.317 -9.958 0.131 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.339 -10.584 0.814 1.00 0.00 C ATOM 149 OH TYR A 13 -5.072 -11.699 1.576 1.00 0.00 O ATOM 0 H TYR A 13 -7.117 -9.072 -2.898 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.298 -6.779 -1.513 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.412 -7.015 -2.337 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.100 -6.221 -0.935 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.904 -8.605 -0.089 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.788 -8.352 -1.164 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.426 -10.592 1.273 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.309 -10.340 0.193 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.116 -11.910 1.523 1.00 0.00 H new ATOM 159 N LYS A 14 -8.021 -4.980 -3.233 1.00 0.00 N ATOM 160 CA LYS A 14 -8.084 -3.997 -4.308 1.00 0.00 C ATOM 161 C LYS A 14 -8.070 -2.578 -3.750 1.00 0.00 C ATOM 162 O LYS A 14 -8.801 -2.262 -2.811 1.00 0.00 O ATOM 163 CB LYS A 14 -9.343 -4.213 -5.151 1.00 0.00 C ATOM 164 CG LYS A 14 -9.588 -3.114 -6.170 1.00 0.00 C ATOM 165 CD LYS A 14 -11.070 -2.938 -6.455 1.00 0.00 C ATOM 166 CE LYS A 14 -11.307 -2.381 -7.851 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.244 -3.445 -8.891 1.00 0.00 N ATOM 0 H LYS A 14 -8.352 -4.639 -2.330 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.205 -4.129 -4.939 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.263 -5.168 -5.671 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.206 -4.282 -4.489 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.174 -2.176 -5.801 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.064 -3.352 -7.096 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.577 -3.897 -6.354 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.507 -2.267 -5.715 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.282 -1.895 -7.887 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.561 -1.616 -8.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.411 -3.025 -9.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.305 -3.892 -8.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.972 -4.162 -8.699 1.00 0.00 H new ATOM 181 N CYS A 15 -7.234 -1.725 -4.333 1.00 0.00 N ATOM 182 CA CYS A 15 -7.125 -0.339 -3.895 1.00 0.00 C ATOM 183 C CYS A 15 -8.470 0.374 -4.007 1.00 0.00 C ATOM 184 O CYS A 15 -9.460 -0.213 -4.443 1.00 0.00 O ATOM 185 CB CYS A 15 -6.073 0.399 -4.725 1.00 0.00 C ATOM 186 SG CYS A 15 -5.187 1.703 -3.812 1.00 0.00 S ATOM 0 H CYS A 15 -6.622 -1.970 -5.111 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.819 -0.337 -2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.348 -0.324 -5.100 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.558 0.844 -5.594 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.030 1.253 -3.426 1.00 0.00 H new ATOM 191 N GLN A 16 -8.496 1.642 -3.610 1.00 0.00 N ATOM 192 CA GLN A 16 -9.718 2.435 -3.666 1.00 0.00 C ATOM 193 C GLN A 16 -9.473 3.764 -4.371 1.00 0.00 C ATOM 194 O GLN A 16 -10.371 4.315 -5.009 1.00 0.00 O ATOM 195 CB GLN A 16 -10.254 2.684 -2.255 1.00 0.00 C ATOM 196 CG GLN A 16 -10.493 1.409 -1.461 1.00 0.00 C ATOM 197 CD GLN A 16 -11.642 0.587 -2.011 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.618 1.130 -2.528 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.531 -0.732 -1.902 1.00 0.00 N ATOM 0 H GLN A 16 -7.685 2.142 -3.246 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.459 1.874 -4.235 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.548 3.313 -1.713 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.189 3.240 -2.323 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.585 0.806 -1.466 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.699 1.666 -0.422 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.704 -1.140 -1.466 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.273 -1.337 -2.254 1.00 0.00 H new ATOM 208 N VAL A 17 -8.252 4.275 -4.253 1.00 0.00 N ATOM 209 CA VAL A 17 -7.889 5.541 -4.880 1.00 0.00 C ATOM 210 C VAL A 17 -7.690 5.372 -6.382 1.00 0.00 C ATOM 211 O VAL A 17 -8.153 6.191 -7.177 1.00 0.00 O ATOM 212 CB VAL A 17 -6.602 6.123 -4.265 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.828 6.496 -2.808 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.454 5.135 -4.399 1.00 0.00 C ATOM 0 H VAL A 17 -7.497 3.832 -3.729 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.713 6.232 -4.701 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.337 7.029 -4.810 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.908 6.905 -2.390 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.620 7.242 -2.742 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.118 5.608 -2.246 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.553 5.562 -3.959 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.707 4.210 -3.880 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.278 4.923 -5.454 1.00 0.00 H new ATOM 224 N CYS A 18 -6.998 4.304 -6.766 1.00 0.00 N ATOM 225 CA CYS A 18 -6.736 4.026 -8.173 1.00 0.00 C ATOM 226 C CYS A 18 -7.528 2.809 -8.643 1.00 0.00 C ATOM 227 O CYS A 18 -7.908 2.716 -9.809 1.00 0.00 O ATOM 228 CB CYS A 18 -5.241 3.795 -8.399 1.00 0.00 C ATOM 229 SG CYS A 18 -4.600 2.272 -7.633 1.00 0.00 S ATOM 0 H CYS A 18 -6.608 3.616 -6.121 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.054 4.891 -8.755 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.048 3.759 -9.471 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.689 4.648 -8.004 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.892 2.267 -6.366 1.00 0.00 H new ATOM 234 N GLY A 19 -7.772 1.878 -7.726 1.00 0.00 N ATOM 235 CA GLY A 19 -8.516 0.679 -8.065 1.00 0.00 C ATOM 236 C GLY A 19 -7.611 -0.488 -8.406 1.00 0.00 C ATOM 237 O GLY A 19 -8.014 -1.409 -9.117 1.00 0.00 O ATOM 0 H GLY A 19 -7.468 1.933 -6.754 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.158 0.405 -7.228 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.169 0.888 -8.912 1.00 0.00 H new ATOM 241 N LYS A 20 -6.383 -0.451 -7.899 1.00 0.00 N ATOM 242 CA LYS A 20 -5.417 -1.513 -8.153 1.00 0.00 C ATOM 243 C LYS A 20 -5.865 -2.821 -7.509 1.00 0.00 C ATOM 244 O LYS A 20 -6.941 -2.895 -6.916 1.00 0.00 O ATOM 245 CB LYS A 20 -4.039 -1.115 -7.620 1.00 0.00 C ATOM 246 CG LYS A 20 -3.182 -0.382 -8.637 1.00 0.00 C ATOM 247 CD LYS A 20 -2.503 -1.347 -9.593 1.00 0.00 C ATOM 248 CE LYS A 20 -1.278 -0.720 -10.242 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.649 0.351 -11.207 1.00 0.00 N ATOM 0 H LYS A 20 -6.033 0.304 -7.309 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.353 -1.662 -9.231 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.167 -0.482 -6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.513 -2.012 -7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.802 0.315 -9.201 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.427 0.210 -8.119 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.210 -2.248 -9.055 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.209 -1.653 -10.365 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.630 -0.305 -9.470 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.705 -1.491 -10.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.787 0.753 -11.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.246 -0.050 -11.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.173 1.099 -10.710 1.00 0.00 H new ATOM 263 N ALA A 21 -5.033 -3.850 -7.629 1.00 0.00 N ATOM 264 CA ALA A 21 -5.342 -5.154 -7.055 1.00 0.00 C ATOM 265 C ALA A 21 -4.070 -5.956 -6.800 1.00 0.00 C ATOM 266 O ALA A 21 -3.153 -5.964 -7.621 1.00 0.00 O ATOM 267 CB ALA A 21 -6.280 -5.925 -7.972 1.00 0.00 C ATOM 0 H ALA A 21 -4.139 -3.806 -8.119 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.838 -4.995 -6.098 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.502 -6.897 -7.531 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.206 -5.364 -8.100 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.805 -6.067 -8.943 1.00 0.00 H new ATOM 273 N PHE A 22 -4.022 -6.631 -5.656 1.00 0.00 N ATOM 274 CA PHE A 22 -2.862 -7.435 -5.292 1.00 0.00 C ATOM 275 C PHE A 22 -3.282 -8.663 -4.488 1.00 0.00 C ATOM 276 O PHE A 22 -3.752 -8.546 -3.356 1.00 0.00 O ATOM 277 CB PHE A 22 -1.868 -6.599 -4.483 1.00 0.00 C ATOM 278 CG PHE A 22 -1.762 -5.176 -4.951 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.796 -4.281 -4.728 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.629 -4.733 -5.614 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.702 -2.971 -5.159 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.528 -3.424 -6.046 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.566 -2.541 -5.817 1.00 0.00 C ATOM 0 H PHE A 22 -4.773 -6.637 -4.966 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.381 -7.770 -6.211 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.167 -6.607 -3.435 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.884 -7.065 -4.537 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.685 -4.611 -4.212 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.185 -5.419 -5.795 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.516 -2.284 -4.981 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.361 -3.092 -6.562 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.489 -1.517 -6.152 1.00 0.00 H new ATOM 293 N ARG A 23 -3.110 -9.839 -5.083 1.00 0.00 N ATOM 294 CA ARG A 23 -3.473 -11.088 -4.425 1.00 0.00 C ATOM 295 C ARG A 23 -2.881 -11.154 -3.020 1.00 0.00 C ATOM 296 O ARG A 23 -3.332 -11.934 -2.181 1.00 0.00 O ATOM 297 CB ARG A 23 -2.990 -12.283 -5.250 1.00 0.00 C ATOM 298 CG ARG A 23 -1.575 -12.125 -5.780 1.00 0.00 C ATOM 299 CD ARG A 23 -0.898 -13.473 -5.972 1.00 0.00 C ATOM 300 NE ARG A 23 0.537 -13.337 -6.209 1.00 0.00 N ATOM 301 CZ ARG A 23 1.405 -14.330 -6.055 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.986 -15.526 -5.665 1.00 0.00 N ATOM 303 NH2 ARG A 23 2.695 -14.128 -6.290 1.00 0.00 N ATOM 0 H ARG A 23 -2.722 -9.953 -6.019 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.559 -11.125 -4.345 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.041 -13.182 -4.636 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.669 -12.432 -6.090 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.599 -11.590 -6.729 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.991 -11.519 -5.087 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.062 -14.090 -5.089 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.357 -13.992 -6.814 1.00 0.00 H new ATOM 0 HE ARG A 23 0.892 -12.429 -6.509 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.005 -15.685 -5.483 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.655 -16.287 -5.547 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.021 -13.209 -6.589 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.361 -14.892 -6.171 1.00 0.00 H new ATOM 317 N VAL A 24 -1.868 -10.331 -2.771 1.00 0.00 N ATOM 318 CA VAL A 24 -1.214 -10.295 -1.468 1.00 0.00 C ATOM 319 C VAL A 24 -1.412 -8.944 -0.791 1.00 0.00 C ATOM 320 O VAL A 24 -1.516 -7.913 -1.456 1.00 0.00 O ATOM 321 CB VAL A 24 0.295 -10.579 -1.589 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.546 -11.728 -2.554 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.039 -9.328 -2.032 1.00 0.00 C ATOM 0 H VAL A 24 -1.482 -9.680 -3.455 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.676 -11.074 -0.861 1.00 0.00 H new ATOM 0 HB VAL A 24 0.672 -10.870 -0.609 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.617 -11.914 -2.627 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.046 -12.625 -2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.155 -11.469 -3.538 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.104 -9.547 -2.112 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.661 -9.004 -3.002 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.886 -8.535 -1.300 1.00 0.00 H new ATOM 333 N SER A 25 -1.465 -8.956 0.538 1.00 0.00 N ATOM 334 CA SER A 25 -1.654 -7.731 1.306 1.00 0.00 C ATOM 335 C SER A 25 -0.407 -6.855 1.248 1.00 0.00 C ATOM 336 O SER A 25 -0.476 -5.679 0.889 1.00 0.00 O ATOM 337 CB SER A 25 -1.990 -8.064 2.761 1.00 0.00 C ATOM 338 OG SER A 25 -2.103 -6.886 3.541 1.00 0.00 O ATOM 0 H SER A 25 -1.380 -9.800 1.104 1.00 0.00 H new ATOM 0 HA SER A 25 -2.484 -7.179 0.865 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.925 -8.623 2.803 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.215 -8.707 3.178 1.00 0.00 H new ATOM 0 HG SER A 25 -2.320 -7.126 4.466 1.00 0.00 H new ATOM 344 N SER A 26 0.735 -7.436 1.604 1.00 0.00 N ATOM 345 CA SER A 26 1.998 -6.708 1.596 1.00 0.00 C ATOM 346 C SER A 26 2.106 -5.820 0.360 1.00 0.00 C ATOM 347 O SER A 26 1.960 -4.600 0.444 1.00 0.00 O ATOM 348 CB SER A 26 3.174 -7.686 1.640 1.00 0.00 C ATOM 349 OG SER A 26 4.394 -7.029 1.342 1.00 0.00 O ATOM 0 H SER A 26 0.811 -8.409 1.901 1.00 0.00 H new ATOM 0 HA SER A 26 2.029 -6.073 2.481 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.235 -8.143 2.628 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.008 -8.492 0.926 1.00 0.00 H new ATOM 0 HG SER A 26 5.130 -7.675 1.378 1.00 0.00 H new ATOM 355 N HIS A 27 2.363 -6.441 -0.786 1.00 0.00 N ATOM 356 CA HIS A 27 2.490 -5.708 -2.041 1.00 0.00 C ATOM 357 C HIS A 27 1.532 -4.521 -2.076 1.00 0.00 C ATOM 358 O HIS A 27 1.954 -3.375 -2.236 1.00 0.00 O ATOM 359 CB HIS A 27 2.218 -6.634 -3.227 1.00 0.00 C ATOM 360 CG HIS A 27 3.218 -7.740 -3.366 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.243 -8.601 -4.442 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.233 -8.122 -2.556 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.229 -9.467 -4.288 1.00 0.00 C ATOM 364 NE2 HIS A 27 4.846 -9.197 -3.152 1.00 0.00 N ATOM 0 H HIS A 27 2.487 -7.450 -0.872 1.00 0.00 H new ATOM 0 HA HIS A 27 3.510 -5.331 -2.111 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.223 -7.066 -3.119 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.211 -6.044 -4.144 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.509 -7.667 -1.617 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.486 -10.260 -4.974 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.648 -9.704 -2.778 1.00 0.00 H new ATOM 372 N LEU A 28 0.243 -4.803 -1.927 1.00 0.00 N ATOM 373 CA LEU A 28 -0.775 -3.759 -1.943 1.00 0.00 C ATOM 374 C LEU A 28 -0.428 -2.645 -0.960 1.00 0.00 C ATOM 375 O LEU A 28 -0.555 -1.462 -1.276 1.00 0.00 O ATOM 376 CB LEU A 28 -2.144 -4.349 -1.600 1.00 0.00 C ATOM 377 CG LEU A 28 -3.217 -3.348 -1.166 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.461 -2.321 -2.260 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.508 -4.071 -0.813 1.00 0.00 C ATOM 0 H LEU A 28 -0.122 -5.746 -1.794 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.810 -3.335 -2.947 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.512 -4.891 -2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.013 -5.080 -0.802 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.862 -2.825 -0.278 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.227 -1.617 -1.934 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.536 -1.782 -2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.795 -2.827 -3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.260 -3.344 -0.507 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.867 -4.620 -1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.323 -4.768 0.004 1.00 0.00 H new ATOM 391 N VAL A 29 0.013 -3.032 0.233 1.00 0.00 N ATOM 392 CA VAL A 29 0.382 -2.066 1.261 1.00 0.00 C ATOM 393 C VAL A 29 1.455 -1.108 0.756 1.00 0.00 C ATOM 394 O VAL A 29 1.314 0.109 0.864 1.00 0.00 O ATOM 395 CB VAL A 29 0.893 -2.768 2.533 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.348 -1.745 3.562 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.183 -3.675 3.110 1.00 0.00 C ATOM 0 H VAL A 29 0.123 -4.007 0.511 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.519 -1.502 1.503 1.00 0.00 H new ATOM 0 HB VAL A 29 1.751 -3.385 2.266 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.706 -2.260 4.454 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.154 -1.142 3.144 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.511 -1.099 3.827 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.196 -4.163 4.008 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.062 -3.082 3.362 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.455 -4.431 2.374 1.00 0.00 H new ATOM 407 N GLN A 30 2.527 -1.668 0.204 1.00 0.00 N ATOM 408 CA GLN A 30 3.624 -0.862 -0.318 1.00 0.00 C ATOM 409 C GLN A 30 3.146 0.041 -1.450 1.00 0.00 C ATOM 410 O GLN A 30 3.724 1.099 -1.700 1.00 0.00 O ATOM 411 CB GLN A 30 4.756 -1.765 -0.813 1.00 0.00 C ATOM 412 CG GLN A 30 5.355 -2.642 0.275 1.00 0.00 C ATOM 413 CD GLN A 30 5.680 -1.867 1.536 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.814 -1.430 1.735 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.684 -1.692 2.397 1.00 0.00 N ATOM 0 H GLN A 30 2.659 -2.675 0.107 1.00 0.00 H new ATOM 0 HA GLN A 30 3.997 -0.233 0.490 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.379 -2.401 -1.614 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.543 -1.145 -1.242 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.657 -3.444 0.516 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.263 -3.113 -0.102 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.760 -2.071 2.192 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.843 -1.178 3.264 1.00 0.00 H new ATOM 424 N HIS A 31 2.088 -0.384 -2.133 1.00 0.00 N ATOM 425 CA HIS A 31 1.532 0.387 -3.239 1.00 0.00 C ATOM 426 C HIS A 31 0.671 1.535 -2.722 1.00 0.00 C ATOM 427 O HIS A 31 0.445 2.521 -3.425 1.00 0.00 O ATOM 428 CB HIS A 31 0.703 -0.516 -4.153 1.00 0.00 C ATOM 429 CG HIS A 31 -0.394 0.205 -4.874 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.190 0.914 -6.039 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.712 0.323 -4.589 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.334 1.438 -6.439 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.274 1.094 -5.577 1.00 0.00 N ATOM 0 H HIS A 31 1.599 -1.258 -1.940 1.00 0.00 H new ATOM 0 HA HIS A 31 2.361 0.806 -3.810 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.363 -0.982 -4.885 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.269 -1.320 -3.559 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.226 -0.109 -3.743 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.477 2.045 -7.321 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.257 1.358 -5.636 1.00 0.00 H new ATOM 441 N HIS A 32 0.191 1.401 -1.490 1.00 0.00 N ATOM 442 CA HIS A 32 -0.645 2.428 -0.879 1.00 0.00 C ATOM 443 C HIS A 32 0.170 3.679 -0.568 1.00 0.00 C ATOM 444 O HIS A 32 -0.362 4.670 -0.067 1.00 0.00 O ATOM 445 CB HIS A 32 -1.291 1.894 0.401 1.00 0.00 C ATOM 446 CG HIS A 32 -2.571 1.154 0.162 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.575 1.631 -0.654 1.00 0.00 N ATOM 448 CD2 HIS A 32 -3.007 -0.036 0.637 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.574 0.767 -0.670 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.254 -0.254 0.106 1.00 0.00 N ATOM 0 H HIS A 32 0.367 0.591 -0.895 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.428 2.694 -1.589 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.587 1.232 0.905 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.483 2.728 1.076 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.473 -0.692 1.309 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.495 0.876 -1.223 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.839 -1.071 0.282 1.00 0.00 H new ATOM 458 N SER A 33 1.464 3.626 -0.868 1.00 0.00 N ATOM 459 CA SER A 33 2.353 4.754 -0.616 1.00 0.00 C ATOM 460 C SER A 33 2.869 5.342 -1.926 1.00 0.00 C ATOM 461 O SER A 33 3.735 6.217 -1.929 1.00 0.00 O ATOM 462 CB SER A 33 3.530 4.317 0.258 1.00 0.00 C ATOM 463 OG SER A 33 4.172 5.436 0.846 1.00 0.00 O ATOM 0 H SER A 33 1.920 2.815 -1.286 1.00 0.00 H new ATOM 0 HA SER A 33 1.785 5.522 -0.091 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.177 3.644 1.040 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.246 3.758 -0.344 1.00 0.00 H new ATOM 0 HG SER A 33 4.258 6.150 0.181 1.00 0.00 H new ATOM 469 N VAL A 34 2.329 4.855 -3.039 1.00 0.00 N ATOM 470 CA VAL A 34 2.733 5.332 -4.356 1.00 0.00 C ATOM 471 C VAL A 34 1.944 6.573 -4.757 1.00 0.00 C ATOM 472 O VAL A 34 2.424 7.405 -5.528 1.00 0.00 O ATOM 473 CB VAL A 34 2.539 4.245 -5.430 1.00 0.00 C ATOM 474 CG1 VAL A 34 3.132 2.924 -4.966 1.00 0.00 C ATOM 475 CG2 VAL A 34 1.064 4.088 -5.768 1.00 0.00 C ATOM 0 H VAL A 34 1.611 4.131 -3.055 1.00 0.00 H new ATOM 0 HA VAL A 34 3.792 5.583 -4.291 1.00 0.00 H new ATOM 0 HB VAL A 34 3.064 4.553 -6.334 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.985 2.168 -5.738 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.198 3.050 -4.779 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.638 2.606 -4.048 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.945 3.316 -6.528 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.514 3.802 -4.872 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.675 5.033 -6.147 1.00 0.00 H new ATOM 485 N HIS A 35 0.730 6.693 -4.228 1.00 0.00 N ATOM 486 CA HIS A 35 -0.126 7.834 -4.529 1.00 0.00 C ATOM 487 C HIS A 35 0.291 9.056 -3.716 1.00 0.00 C ATOM 488 O HIS A 35 0.374 10.166 -4.242 1.00 0.00 O ATOM 489 CB HIS A 35 -1.588 7.492 -4.243 1.00 0.00 C ATOM 490 CG HIS A 35 -2.001 6.149 -4.763 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.923 5.801 -6.095 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.498 5.066 -4.121 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.354 4.562 -6.250 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.709 4.093 -5.067 1.00 0.00 N ATOM 0 H HIS A 35 0.317 6.014 -3.589 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.016 8.069 -5.588 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.756 7.523 -3.167 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.225 8.256 -4.688 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.692 4.983 -3.062 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.407 4.024 -7.185 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.079 3.160 -4.886 1.00 0.00 H new