USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 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 118:sc= -1.4! USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -1.89! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.58! K(o=-15!,f=-18) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -4.19! C(o=-15!,f=-16!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -5.39! C(o=-15!,f=-17!) 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= 0.23 X(o=0.23,f=-0.13) 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= -0.595 X(o=-0.6,f=-0.4) USER MOD Single : A 30 GLN : amide:sc= -0.903 K(o=-0.9,f=-0.2) USER MOD Single : A 33 SER OG : rot -27:sc= 0.822 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.607 -10.661 -3.818 1.00 0.00 N ATOM 125 CA PRO A 12 -9.443 -10.271 -2.679 1.00 0.00 C ATOM 126 C PRO A 12 -9.222 -8.820 -2.268 1.00 0.00 C ATOM 127 O PRO A 12 -10.147 -8.146 -1.812 1.00 0.00 O ATOM 128 CB PRO A 12 -8.987 -11.217 -1.565 1.00 0.00 C ATOM 129 CG PRO A 12 -7.592 -11.589 -1.931 1.00 0.00 C ATOM 130 CD PRO A 12 -7.549 -11.610 -3.434 1.00 0.00 C ATOM 0 HA PRO A 12 -10.506 -10.342 -2.910 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.024 -10.729 -0.591 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.628 -12.096 -1.505 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.878 -10.869 -1.530 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.327 -12.563 -1.519 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.575 -11.301 -3.813 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.742 -12.608 -3.828 1.00 0.00 H new ATOM 138 N TYR A 13 -7.994 -8.343 -2.433 1.00 0.00 N ATOM 139 CA TYR A 13 -7.652 -6.971 -2.077 1.00 0.00 C ATOM 140 C TYR A 13 -7.599 -6.084 -3.317 1.00 0.00 C ATOM 141 O TYR A 13 -7.070 -6.478 -4.356 1.00 0.00 O ATOM 142 CB TYR A 13 -6.307 -6.930 -1.350 1.00 0.00 C ATOM 143 CG TYR A 13 -6.067 -8.124 -0.454 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.092 -8.655 0.319 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.814 -8.722 -0.381 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.876 -9.745 1.140 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.590 -9.813 0.436 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.624 -10.321 1.195 1.00 0.00 C ATOM 149 OH TYR A 13 -5.406 -11.407 2.010 1.00 0.00 O ATOM 0 H TYR A 13 -7.218 -8.886 -2.811 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.428 -6.591 -1.413 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.506 -6.873 -2.087 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.255 -6.021 -0.751 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.074 -8.208 0.277 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.002 -8.327 -0.973 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.684 -10.144 1.736 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.611 -10.266 0.480 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.472 -11.693 1.932 1.00 0.00 H new ATOM 159 N LYS A 14 -8.153 -4.881 -3.200 1.00 0.00 N ATOM 160 CA LYS A 14 -8.169 -3.935 -4.309 1.00 0.00 C ATOM 161 C LYS A 14 -8.192 -2.498 -3.797 1.00 0.00 C ATOM 162 O LYS A 14 -8.992 -2.151 -2.927 1.00 0.00 O ATOM 163 CB LYS A 14 -9.383 -4.188 -5.205 1.00 0.00 C ATOM 164 CG LYS A 14 -9.576 -3.133 -6.281 1.00 0.00 C ATOM 165 CD LYS A 14 -11.042 -2.969 -6.645 1.00 0.00 C ATOM 166 CE LYS A 14 -11.208 -2.434 -8.059 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.118 -3.518 -9.076 1.00 0.00 N ATOM 0 H LYS A 14 -8.597 -4.539 -2.348 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.259 -4.081 -4.891 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.277 -5.164 -5.680 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.279 -4.231 -4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.178 -2.180 -5.933 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.008 -3.410 -7.169 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.550 -3.929 -6.556 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.520 -2.289 -5.939 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.172 -1.933 -8.147 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.440 -1.686 -8.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.236 -3.113 -10.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.189 -3.980 -9.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.866 -4.219 -8.903 1.00 0.00 H new ATOM 181 N CYS A 15 -7.312 -1.666 -4.344 1.00 0.00 N ATOM 182 CA CYS A 15 -7.232 -0.266 -3.944 1.00 0.00 C ATOM 183 C CYS A 15 -8.569 0.438 -4.158 1.00 0.00 C ATOM 184 O CYS A 15 -9.519 -0.155 -4.668 1.00 0.00 O ATOM 185 CB CYS A 15 -6.134 0.450 -4.733 1.00 0.00 C ATOM 186 SG CYS A 15 -5.320 1.799 -3.819 1.00 0.00 S ATOM 0 H CYS A 15 -6.644 -1.937 -5.066 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.989 -0.231 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.380 -0.279 -5.030 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.565 0.854 -5.649 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.058 1.524 -3.672 1.00 0.00 H new ATOM 191 N GLN A 16 -8.634 1.706 -3.764 1.00 0.00 N ATOM 192 CA GLN A 16 -9.854 2.490 -3.912 1.00 0.00 C ATOM 193 C GLN A 16 -9.575 3.797 -4.648 1.00 0.00 C ATOM 194 O GLN A 16 -10.435 4.316 -5.360 1.00 0.00 O ATOM 195 CB GLN A 16 -10.466 2.784 -2.541 1.00 0.00 C ATOM 196 CG GLN A 16 -10.609 1.552 -1.662 1.00 0.00 C ATOM 197 CD GLN A 16 -11.799 0.695 -2.048 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.926 1.182 -2.138 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.554 -0.590 -2.278 1.00 0.00 N ATOM 0 H GLN A 16 -7.856 2.212 -3.340 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.562 1.906 -4.501 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.846 3.518 -2.026 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.448 3.237 -2.680 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.699 0.955 -1.729 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.711 1.862 -0.622 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.604 -0.951 -2.192 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.316 -1.215 -2.541 1.00 0.00 H new ATOM 208 N VAL A 17 -8.368 4.324 -4.471 1.00 0.00 N ATOM 209 CA VAL A 17 -7.975 5.570 -5.118 1.00 0.00 C ATOM 210 C VAL A 17 -7.706 5.356 -6.604 1.00 0.00 C ATOM 211 O VAL A 17 -8.060 6.190 -7.437 1.00 0.00 O ATOM 212 CB VAL A 17 -6.719 6.173 -4.462 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.021 6.615 -3.038 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.574 5.172 -4.487 1.00 0.00 C ATOM 0 H VAL A 17 -7.645 3.907 -3.885 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.806 6.264 -4.998 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.417 7.051 -5.033 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.122 7.039 -2.590 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.809 7.367 -3.050 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.348 5.756 -2.452 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.694 5.614 -4.020 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.863 4.275 -3.940 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.343 4.909 -5.519 1.00 0.00 H new ATOM 224 N CYS A 18 -7.077 4.232 -6.929 1.00 0.00 N ATOM 225 CA CYS A 18 -6.759 3.906 -8.314 1.00 0.00 C ATOM 226 C CYS A 18 -7.505 2.653 -8.763 1.00 0.00 C ATOM 227 O CYS A 18 -7.784 2.475 -9.948 1.00 0.00 O ATOM 228 CB CYS A 18 -5.251 3.702 -8.479 1.00 0.00 C ATOM 229 SG CYS A 18 -4.584 2.294 -7.535 1.00 0.00 S ATOM 0 H CYS A 18 -6.777 3.531 -6.252 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.077 4.740 -8.939 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.028 3.555 -9.536 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.736 4.611 -8.168 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.986 2.369 -6.301 1.00 0.00 H new ATOM 234 N GLY A 19 -7.824 1.786 -7.807 1.00 0.00 N ATOM 235 CA GLY A 19 -8.535 0.561 -8.123 1.00 0.00 C ATOM 236 C GLY A 19 -7.598 -0.604 -8.375 1.00 0.00 C ATOM 237 O GLY A 19 -7.981 -1.595 -8.997 1.00 0.00 O ATOM 0 H GLY A 19 -7.603 1.910 -6.819 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.207 0.312 -7.301 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.156 0.722 -9.005 1.00 0.00 H new ATOM 241 N LYS A 20 -6.366 -0.485 -7.893 1.00 0.00 N ATOM 242 CA LYS A 20 -5.370 -1.535 -8.070 1.00 0.00 C ATOM 243 C LYS A 20 -5.824 -2.832 -7.407 1.00 0.00 C ATOM 244 O LYS A 20 -6.840 -2.863 -6.714 1.00 0.00 O ATOM 245 CB LYS A 20 -4.025 -1.095 -7.486 1.00 0.00 C ATOM 246 CG LYS A 20 -3.172 -0.298 -8.457 1.00 0.00 C ATOM 247 CD LYS A 20 -2.206 -1.193 -9.215 1.00 0.00 C ATOM 248 CE LYS A 20 -2.942 -2.158 -10.132 1.00 0.00 C ATOM 249 NZ LYS A 20 -2.096 -2.584 -11.282 1.00 0.00 N ATOM 0 H LYS A 20 -6.033 0.329 -7.376 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.254 -1.715 -9.139 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.205 -0.493 -6.595 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.470 -1.978 -7.168 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.816 0.225 -9.164 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.613 0.463 -7.912 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.525 -0.579 -9.803 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.597 -1.755 -8.507 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.251 -3.035 -9.564 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.850 -1.684 -10.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.633 -3.241 -11.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.822 -1.750 -11.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.242 -3.059 -10.927 1.00 0.00 H new ATOM 263 N ALA A 21 -5.063 -3.900 -7.623 1.00 0.00 N ATOM 264 CA ALA A 21 -5.386 -5.198 -7.044 1.00 0.00 C ATOM 265 C ALA A 21 -4.129 -6.040 -6.849 1.00 0.00 C ATOM 266 O ALA A 21 -3.309 -6.167 -7.758 1.00 0.00 O ATOM 267 CB ALA A 21 -6.386 -5.934 -7.923 1.00 0.00 C ATOM 0 H ALA A 21 -4.218 -3.892 -8.195 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.835 -5.030 -6.065 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.618 -6.902 -7.478 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.299 -5.345 -8.007 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.958 -6.083 -8.914 1.00 0.00 H new ATOM 273 N PHE A 22 -3.985 -6.612 -5.659 1.00 0.00 N ATOM 274 CA PHE A 22 -2.827 -7.441 -5.344 1.00 0.00 C ATOM 275 C PHE A 22 -3.238 -8.661 -4.525 1.00 0.00 C ATOM 276 O PHE A 22 -3.600 -8.542 -3.354 1.00 0.00 O ATOM 277 CB PHE A 22 -1.783 -6.626 -4.578 1.00 0.00 C ATOM 278 CG PHE A 22 -1.551 -5.257 -5.153 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.458 -4.234 -4.927 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.426 -4.994 -5.917 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.247 -2.974 -5.455 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.210 -3.736 -6.448 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.121 -2.725 -6.215 1.00 0.00 C ATOM 0 H PHE A 22 -4.656 -6.517 -4.896 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.392 -7.785 -6.282 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.101 -6.526 -3.540 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.840 -7.173 -4.571 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.339 -4.423 -4.332 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.291 -5.781 -6.100 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.962 -2.185 -5.273 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.670 -3.544 -7.044 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.953 -1.741 -6.627 1.00 0.00 H new ATOM 293 N ARG A 23 -3.179 -9.832 -5.149 1.00 0.00 N ATOM 294 CA ARG A 23 -3.546 -11.074 -4.480 1.00 0.00 C ATOM 295 C ARG A 23 -2.974 -11.119 -3.066 1.00 0.00 C ATOM 296 O ARG A 23 -3.503 -11.807 -2.192 1.00 0.00 O ATOM 297 CB ARG A 23 -3.048 -12.278 -5.282 1.00 0.00 C ATOM 298 CG ARG A 23 -1.674 -12.072 -5.898 1.00 0.00 C ATOM 299 CD ARG A 23 -1.046 -13.394 -6.313 1.00 0.00 C ATOM 300 NE ARG A 23 -0.758 -14.248 -5.163 1.00 0.00 N ATOM 301 CZ ARG A 23 0.065 -15.289 -5.209 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.679 -15.603 -6.341 1.00 0.00 N ATOM 303 NH2 ARG A 23 0.275 -16.019 -4.121 1.00 0.00 N ATOM 0 H ARG A 23 -2.880 -9.947 -6.117 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.633 -11.115 -4.415 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.018 -13.151 -4.630 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.763 -12.497 -6.075 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.758 -11.419 -6.767 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.025 -11.568 -5.182 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.718 -13.917 -6.994 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.124 -13.201 -6.861 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.214 -14.033 -4.276 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.520 -15.044 -7.179 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.311 -16.403 -6.374 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.196 -15.781 -3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.907 -16.818 -4.157 1.00 0.00 H new ATOM 317 N VAL A 24 -1.889 -10.382 -2.848 1.00 0.00 N ATOM 318 CA VAL A 24 -1.245 -10.337 -1.541 1.00 0.00 C ATOM 319 C VAL A 24 -1.486 -8.997 -0.855 1.00 0.00 C ATOM 320 O VAL A 24 -1.737 -7.988 -1.513 1.00 0.00 O ATOM 321 CB VAL A 24 0.272 -10.578 -1.654 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.561 -11.730 -2.604 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.979 -9.310 -2.111 1.00 0.00 C ATOM 0 H VAL A 24 -1.438 -9.808 -3.560 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.688 -11.133 -0.943 1.00 0.00 H new ATOM 0 HB VAL A 24 0.654 -10.846 -0.669 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.638 -11.885 -2.671 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.086 -12.637 -2.231 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.166 -11.494 -3.592 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.050 -9.497 -2.186 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.594 -9.010 -3.086 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.800 -8.513 -1.389 1.00 0.00 H new ATOM 333 N SER A 25 -1.409 -8.996 0.472 1.00 0.00 N ATOM 334 CA SER A 25 -1.623 -7.780 1.248 1.00 0.00 C ATOM 335 C SER A 25 -0.380 -6.896 1.226 1.00 0.00 C ATOM 336 O SER A 25 -0.473 -5.679 1.071 1.00 0.00 O ATOM 337 CB SER A 25 -1.988 -8.130 2.692 1.00 0.00 C ATOM 338 OG SER A 25 -1.947 -6.981 3.521 1.00 0.00 O ATOM 0 H SER A 25 -1.200 -9.823 1.032 1.00 0.00 H new ATOM 0 HA SER A 25 -2.447 -7.229 0.795 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.985 -8.569 2.722 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.297 -8.882 3.073 1.00 0.00 H new ATOM 0 HG SER A 25 -2.186 -7.231 4.438 1.00 0.00 H new ATOM 344 N SER A 26 0.784 -7.519 1.383 1.00 0.00 N ATOM 345 CA SER A 26 2.047 -6.789 1.385 1.00 0.00 C ATOM 346 C SER A 26 2.145 -5.870 0.171 1.00 0.00 C ATOM 347 O SER A 26 2.073 -4.647 0.297 1.00 0.00 O ATOM 348 CB SER A 26 3.224 -7.766 1.395 1.00 0.00 C ATOM 349 OG SER A 26 4.372 -7.175 1.980 1.00 0.00 O ATOM 0 H SER A 26 0.879 -8.527 1.510 1.00 0.00 H new ATOM 0 HA SER A 26 2.084 -6.177 2.286 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.951 -8.664 1.949 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.451 -8.078 0.375 1.00 0.00 H new ATOM 0 HG SER A 26 5.110 -7.820 1.976 1.00 0.00 H new ATOM 355 N HIS A 27 2.311 -6.467 -1.004 1.00 0.00 N ATOM 356 CA HIS A 27 2.419 -5.703 -2.242 1.00 0.00 C ATOM 357 C HIS A 27 1.453 -4.522 -2.237 1.00 0.00 C ATOM 358 O HIS A 27 1.854 -3.378 -2.453 1.00 0.00 O ATOM 359 CB HIS A 27 2.138 -6.602 -3.447 1.00 0.00 C ATOM 360 CG HIS A 27 3.230 -7.588 -3.726 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.359 -8.248 -4.929 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.250 -8.023 -2.949 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.409 -9.049 -4.880 1.00 0.00 C ATOM 364 NE2 HIS A 27 4.967 -8.931 -3.689 1.00 0.00 N ATOM 0 H HIS A 27 2.374 -7.478 -1.126 1.00 0.00 H new ATOM 0 HA HIS A 27 3.436 -5.318 -2.315 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.207 -7.142 -3.278 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.989 -5.978 -4.328 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.461 -7.714 -1.936 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.752 -9.691 -5.678 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.796 -9.433 -3.370 1.00 0.00 H new ATOM 372 N LEU A 28 0.179 -4.808 -1.991 1.00 0.00 N ATOM 373 CA LEU A 28 -0.845 -3.769 -1.959 1.00 0.00 C ATOM 374 C LEU A 28 -0.480 -2.674 -0.962 1.00 0.00 C ATOM 375 O LEU A 28 -0.736 -1.494 -1.198 1.00 0.00 O ATOM 376 CB LEU A 28 -2.202 -4.374 -1.595 1.00 0.00 C ATOM 377 CG LEU A 28 -3.280 -3.386 -1.147 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.499 -2.319 -2.208 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.581 -4.116 -0.846 1.00 0.00 C ATOM 0 H LEU A 28 -0.169 -5.750 -1.811 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.907 -3.324 -2.952 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.577 -4.922 -2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.051 -5.102 -0.798 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.941 -2.897 -0.233 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.269 -1.625 -1.872 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.569 -1.776 -2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.816 -2.791 -3.138 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.337 -3.397 -0.529 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.925 -4.632 -1.743 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.415 -4.843 -0.051 1.00 0.00 H new ATOM 391 N VAL A 29 0.122 -3.075 0.154 1.00 0.00 N ATOM 392 CA VAL A 29 0.526 -2.128 1.186 1.00 0.00 C ATOM 393 C VAL A 29 1.590 -1.167 0.665 1.00 0.00 C ATOM 394 O VAL A 29 1.430 0.050 0.740 1.00 0.00 O ATOM 395 CB VAL A 29 1.071 -2.853 2.431 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.533 -1.848 3.475 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.017 -3.786 3.007 1.00 0.00 C ATOM 0 H VAL A 29 0.340 -4.049 0.366 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.365 -1.564 1.463 1.00 0.00 H new ATOM 0 HB VAL A 29 1.931 -3.453 2.134 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.915 -2.379 4.347 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.322 -1.224 3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.693 -1.219 3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.419 -4.290 3.886 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.864 -3.209 3.290 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.260 -4.528 2.258 1.00 0.00 H new ATOM 407 N GLN A 30 2.675 -1.725 0.137 1.00 0.00 N ATOM 408 CA GLN A 30 3.765 -0.917 -0.397 1.00 0.00 C ATOM 409 C GLN A 30 3.266 0.010 -1.500 1.00 0.00 C ATOM 410 O GLN A 30 3.856 1.061 -1.757 1.00 0.00 O ATOM 411 CB GLN A 30 4.878 -1.817 -0.935 1.00 0.00 C ATOM 412 CG GLN A 30 5.487 -2.728 0.118 1.00 0.00 C ATOM 413 CD GLN A 30 5.825 -1.994 1.401 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.954 -1.543 1.593 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.844 -1.869 2.287 1.00 0.00 N ATOM 0 H GLN A 30 2.822 -2.732 0.068 1.00 0.00 H new ATOM 0 HA GLN A 30 4.162 -0.306 0.414 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.480 -2.428 -1.745 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.663 -1.193 -1.362 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.791 -3.537 0.339 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.391 -3.186 -0.283 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.923 -2.259 2.086 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.011 -1.383 3.168 1.00 0.00 H new ATOM 424 N HIS A 31 2.176 -0.385 -2.150 1.00 0.00 N ATOM 425 CA HIS A 31 1.597 0.412 -3.227 1.00 0.00 C ATOM 426 C HIS A 31 0.741 1.543 -2.666 1.00 0.00 C ATOM 427 O HIS A 31 0.525 2.558 -3.328 1.00 0.00 O ATOM 428 CB HIS A 31 0.755 -0.472 -4.147 1.00 0.00 C ATOM 429 CG HIS A 31 -0.376 0.256 -4.807 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.202 1.094 -5.888 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.701 0.266 -4.533 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.372 1.590 -6.250 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.298 1.103 -5.444 1.00 0.00 N ATOM 0 H HIS A 31 1.676 -1.251 -1.950 1.00 0.00 H new ATOM 0 HA HIS A 31 2.413 0.849 -3.802 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.399 -0.899 -4.916 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.353 -1.304 -3.569 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.197 -0.282 -3.745 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.542 2.277 -7.066 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.295 1.314 -5.490 1.00 0.00 H new ATOM 441 N HIS A 32 0.257 1.361 -1.441 1.00 0.00 N ATOM 442 CA HIS A 32 -0.576 2.367 -0.791 1.00 0.00 C ATOM 443 C HIS A 32 0.239 3.613 -0.458 1.00 0.00 C ATOM 444 O HIS A 32 -0.294 4.595 0.059 1.00 0.00 O ATOM 445 CB HIS A 32 -1.201 1.797 0.482 1.00 0.00 C ATOM 446 CG HIS A 32 -2.476 1.049 0.240 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.655 1.668 -0.119 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.753 -0.274 0.305 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.602 0.758 -0.262 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.080 -0.429 -0.011 1.00 0.00 N ATOM 0 H HIS A 32 0.427 0.527 -0.879 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.371 2.648 -1.482 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.484 1.131 0.962 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.394 2.613 1.179 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.777 2.672 -0.253 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.059 -1.062 0.558 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.628 0.952 -0.537 1.00 0.00 H new ATOM 458 N SER A 33 1.533 3.566 -0.756 1.00 0.00 N ATOM 459 CA SER A 33 2.422 4.690 -0.484 1.00 0.00 C ATOM 460 C SER A 33 2.893 5.337 -1.782 1.00 0.00 C ATOM 461 O SER A 33 3.731 6.239 -1.772 1.00 0.00 O ATOM 462 CB SER A 33 3.628 4.226 0.335 1.00 0.00 C ATOM 463 OG SER A 33 4.475 5.315 0.657 1.00 0.00 O ATOM 0 H SER A 33 1.990 2.762 -1.186 1.00 0.00 H new ATOM 0 HA SER A 33 1.865 5.431 0.089 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.286 3.744 1.251 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.188 3.479 -0.228 1.00 0.00 H new ATOM 0 HG SER A 33 4.377 6.017 -0.020 1.00 0.00 H new ATOM 469 N VAL A 34 2.348 4.870 -2.901 1.00 0.00 N ATOM 470 CA VAL A 34 2.711 5.402 -4.209 1.00 0.00 C ATOM 471 C VAL A 34 1.877 6.632 -4.552 1.00 0.00 C ATOM 472 O VAL A 34 2.304 7.489 -5.325 1.00 0.00 O ATOM 473 CB VAL A 34 2.528 4.347 -5.315 1.00 0.00 C ATOM 474 CG1 VAL A 34 3.100 3.008 -4.876 1.00 0.00 C ATOM 475 CG2 VAL A 34 1.058 4.212 -5.685 1.00 0.00 C ATOM 0 H VAL A 34 1.653 4.124 -2.928 1.00 0.00 H new ATOM 0 HA VAL A 34 3.763 5.682 -4.156 1.00 0.00 H new ATOM 0 HB VAL A 34 3.073 4.676 -6.200 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.961 2.275 -5.671 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.164 3.118 -4.666 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.585 2.670 -3.977 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.947 3.462 -6.468 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.488 3.907 -4.807 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.684 5.170 -6.045 1.00 0.00 H new ATOM 485 N HIS A 35 0.683 6.711 -3.971 1.00 0.00 N ATOM 486 CA HIS A 35 -0.211 7.837 -4.214 1.00 0.00 C ATOM 487 C HIS A 35 0.191 9.043 -3.371 1.00 0.00 C ATOM 488 O HIS A 35 0.336 10.152 -3.886 1.00 0.00 O ATOM 489 CB HIS A 35 -1.656 7.444 -3.905 1.00 0.00 C ATOM 490 CG HIS A 35 -2.077 6.157 -4.546 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.935 5.906 -5.894 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.636 5.045 -4.014 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.391 4.696 -6.165 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.821 4.152 -5.041 1.00 0.00 N ATOM 0 H HIS A 35 0.313 6.009 -3.330 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.133 8.110 -5.266 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.778 7.359 -2.825 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.320 8.241 -4.239 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.889 4.889 -2.976 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.409 4.231 -7.140 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.225 3.220 -4.950 1.00 0.00 H new