USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 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 147:sc= -2.35! USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -2.16 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.06! K(o=-22!,f=-23) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -4.8! C(o=-22!,f=-20!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -8.21! C(o=-22!,f=-20!) 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= 0.159 X(o=0.16,f=-0.16) 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= -0.013 X(o=-0.013,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.62 K(o=-1.6,f=-0.41) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.368 -10.586 -3.909 1.00 0.00 N ATOM 125 CA PRO A 12 -9.191 -10.320 -2.725 1.00 0.00 C ATOM 126 C PRO A 12 -8.975 -8.915 -2.172 1.00 0.00 C ATOM 127 O PRO A 12 -9.844 -8.362 -1.498 1.00 0.00 O ATOM 128 CB PRO A 12 -8.713 -11.369 -1.718 1.00 0.00 C ATOM 129 CG PRO A 12 -7.320 -11.690 -2.137 1.00 0.00 C ATOM 130 CD PRO A 12 -7.298 -11.560 -3.635 1.00 0.00 C ATOM 0 HA PRO A 12 -10.256 -10.377 -2.948 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.741 -10.981 -0.700 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.347 -12.256 -1.739 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.607 -11.007 -1.676 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.042 -12.698 -1.829 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.331 -11.206 -3.993 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.489 -12.515 -4.124 1.00 0.00 H new ATOM 138 N TYR A 13 -7.812 -8.342 -2.463 1.00 0.00 N ATOM 139 CA TYR A 13 -7.482 -7.002 -1.994 1.00 0.00 C ATOM 140 C TYR A 13 -7.295 -6.044 -3.167 1.00 0.00 C ATOM 141 O TYR A 13 -6.327 -6.148 -3.921 1.00 0.00 O ATOM 142 CB TYR A 13 -6.212 -7.036 -1.142 1.00 0.00 C ATOM 143 CG TYR A 13 -6.023 -8.332 -0.388 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.096 -8.963 0.230 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.771 -8.928 -0.295 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.928 -10.147 0.920 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.594 -10.114 0.393 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.675 -10.719 0.999 1.00 0.00 C ATOM 149 OH TYR A 13 -5.503 -11.899 1.685 1.00 0.00 O ATOM 0 H TYR A 13 -7.082 -8.785 -3.021 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.312 -6.644 -1.385 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.348 -6.871 -1.786 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.241 -6.212 -0.429 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.079 -8.519 0.169 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.922 -8.457 -0.768 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.773 -10.623 1.395 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.614 -10.564 0.456 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.561 -12.167 1.644 1.00 0.00 H new ATOM 159 N LYS A 14 -8.230 -5.111 -3.315 1.00 0.00 N ATOM 160 CA LYS A 14 -8.170 -4.132 -4.394 1.00 0.00 C ATOM 161 C LYS A 14 -8.137 -2.712 -3.839 1.00 0.00 C ATOM 162 O LYS A 14 -8.889 -2.374 -2.924 1.00 0.00 O ATOM 163 CB LYS A 14 -9.371 -4.299 -5.328 1.00 0.00 C ATOM 164 CG LYS A 14 -9.514 -3.176 -6.341 1.00 0.00 C ATOM 165 CD LYS A 14 -10.952 -3.024 -6.806 1.00 0.00 C ATOM 166 CE LYS A 14 -11.029 -2.357 -8.171 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.382 -1.793 -8.437 1.00 0.00 N ATOM 0 H LYS A 14 -9.038 -5.012 -2.701 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.253 -4.304 -4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.279 -5.246 -5.859 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.281 -4.356 -4.730 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.173 -2.240 -5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.872 -3.375 -7.199 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.426 -4.004 -6.852 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.510 -2.433 -6.079 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.286 -1.562 -8.229 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.780 -3.083 -8.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.394 -1.347 -9.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.088 -2.556 -8.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.610 -1.082 -7.713 1.00 0.00 H new ATOM 181 N CYS A 15 -7.262 -1.883 -4.398 1.00 0.00 N ATOM 182 CA CYS A 15 -7.132 -0.499 -3.961 1.00 0.00 C ATOM 183 C CYS A 15 -8.463 0.237 -4.079 1.00 0.00 C ATOM 184 O CYS A 15 -9.465 -0.338 -4.504 1.00 0.00 O ATOM 185 CB CYS A 15 -6.064 0.221 -4.787 1.00 0.00 C ATOM 186 SG CYS A 15 -5.159 1.510 -3.872 1.00 0.00 S ATOM 0 H CYS A 15 -6.632 -2.146 -5.156 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.831 -0.503 -2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.350 -0.514 -5.158 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.538 0.674 -5.658 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.936 1.574 -4.308 1.00 0.00 H new ATOM 191 N GLN A 16 -8.465 1.511 -3.698 1.00 0.00 N ATOM 192 CA GLN A 16 -9.674 2.324 -3.761 1.00 0.00 C ATOM 193 C GLN A 16 -9.395 3.661 -4.442 1.00 0.00 C ATOM 194 O GLN A 16 -10.268 4.229 -5.098 1.00 0.00 O ATOM 195 CB GLN A 16 -10.229 2.560 -2.356 1.00 0.00 C ATOM 196 CG GLN A 16 -10.441 1.280 -1.563 1.00 0.00 C ATOM 197 CD GLN A 16 -11.664 0.509 -2.016 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.755 1.067 -2.136 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.489 -0.783 -2.271 1.00 0.00 N ATOM 0 H GLN A 16 -7.644 2.002 -3.343 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.415 1.784 -4.350 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.545 3.208 -1.808 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.178 3.091 -2.433 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.560 0.646 -1.661 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.542 1.525 -0.506 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.567 -1.205 -2.158 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.276 -1.353 -2.580 1.00 0.00 H new ATOM 208 N VAL A 17 -8.173 4.158 -4.280 1.00 0.00 N ATOM 209 CA VAL A 17 -7.779 5.427 -4.879 1.00 0.00 C ATOM 210 C VAL A 17 -7.601 5.292 -6.387 1.00 0.00 C ATOM 211 O VAL A 17 -8.030 6.154 -7.155 1.00 0.00 O ATOM 212 CB VAL A 17 -6.470 5.956 -4.264 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.683 6.347 -2.810 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.365 4.918 -4.390 1.00 0.00 C ATOM 0 H VAL A 17 -7.439 3.701 -3.739 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.581 6.136 -4.673 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.164 6.847 -4.813 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.747 6.718 -2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.442 7.127 -2.750 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.013 5.476 -2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.447 5.308 -3.950 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.659 4.008 -3.867 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.196 4.693 -5.443 1.00 0.00 H new ATOM 224 N CYS A 18 -6.965 4.203 -6.807 1.00 0.00 N ATOM 225 CA CYS A 18 -6.730 3.952 -8.223 1.00 0.00 C ATOM 226 C CYS A 18 -7.519 2.736 -8.700 1.00 0.00 C ATOM 227 O CYS A 18 -7.963 2.681 -9.846 1.00 0.00 O ATOM 228 CB CYS A 18 -5.237 3.738 -8.483 1.00 0.00 C ATOM 229 SG CYS A 18 -4.557 2.231 -7.719 1.00 0.00 S ATOM 0 H CYS A 18 -6.603 3.480 -6.185 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.069 4.824 -8.781 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.069 3.694 -9.559 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.687 4.602 -8.110 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.856 2.213 -6.454 1.00 0.00 H new ATOM 234 N GLY A 19 -7.690 1.763 -7.810 1.00 0.00 N ATOM 235 CA GLY A 19 -8.426 0.561 -8.157 1.00 0.00 C ATOM 236 C GLY A 19 -7.513 -0.609 -8.466 1.00 0.00 C ATOM 237 O GLY A 19 -7.906 -1.547 -9.160 1.00 0.00 O ATOM 0 H GLY A 19 -7.332 1.786 -6.855 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.088 0.294 -7.333 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.058 0.763 -9.022 1.00 0.00 H new ATOM 241 N LYS A 20 -6.289 -0.555 -7.951 1.00 0.00 N ATOM 242 CA LYS A 20 -5.316 -1.617 -8.175 1.00 0.00 C ATOM 243 C LYS A 20 -5.747 -2.904 -7.478 1.00 0.00 C ATOM 244 O LYS A 20 -6.758 -2.934 -6.778 1.00 0.00 O ATOM 245 CB LYS A 20 -3.937 -1.188 -7.670 1.00 0.00 C ATOM 246 CG LYS A 20 -3.103 -0.470 -8.716 1.00 0.00 C ATOM 247 CD LYS A 20 -2.535 -1.439 -9.739 1.00 0.00 C ATOM 248 CE LYS A 20 -1.368 -0.827 -10.499 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.826 0.148 -11.527 1.00 0.00 N ATOM 0 H LYS A 20 -5.947 0.214 -7.375 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.261 -1.806 -9.247 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.063 -0.535 -6.806 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.395 -2.069 -7.327 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.716 0.276 -9.222 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.288 0.065 -8.228 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.206 -2.349 -9.237 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.317 -1.728 -10.442 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.699 -0.328 -9.797 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.793 -1.618 -10.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.001 0.543 -12.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.444 -0.333 -12.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.353 0.917 -11.066 1.00 0.00 H new ATOM 263 N ALA A 21 -4.971 -3.966 -7.674 1.00 0.00 N ATOM 264 CA ALA A 21 -5.270 -5.254 -7.062 1.00 0.00 C ATOM 265 C ALA A 21 -3.995 -6.049 -6.804 1.00 0.00 C ATOM 266 O ALA A 21 -3.026 -5.949 -7.557 1.00 0.00 O ATOM 267 CB ALA A 21 -6.221 -6.050 -7.944 1.00 0.00 C ATOM 0 H ALA A 21 -4.131 -3.959 -8.252 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.752 -5.068 -6.102 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.435 -7.010 -7.474 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.149 -5.494 -8.073 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.760 -6.217 -8.918 1.00 0.00 H new ATOM 273 N PHE A 22 -4.001 -6.838 -5.734 1.00 0.00 N ATOM 274 CA PHE A 22 -2.843 -7.649 -5.376 1.00 0.00 C ATOM 275 C PHE A 22 -3.269 -8.894 -4.604 1.00 0.00 C ATOM 276 O PHE A 22 -3.964 -8.802 -3.592 1.00 0.00 O ATOM 277 CB PHE A 22 -1.858 -6.828 -4.540 1.00 0.00 C ATOM 278 CG PHE A 22 -1.642 -5.437 -5.063 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.596 -4.452 -4.863 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.485 -5.114 -5.754 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.400 -3.171 -5.344 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.284 -3.834 -6.236 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.242 -2.862 -6.030 1.00 0.00 C ATOM 0 H PHE A 22 -4.795 -6.933 -5.100 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.352 -7.964 -6.297 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.224 -6.769 -3.515 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.901 -7.348 -4.507 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.503 -4.688 -4.325 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.268 -5.871 -5.918 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.152 -2.412 -5.183 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.622 -3.595 -6.773 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.086 -1.861 -6.405 1.00 0.00 H new ATOM 293 N ARG A 23 -2.848 -10.057 -5.089 1.00 0.00 N ATOM 294 CA ARG A 23 -3.187 -11.321 -4.446 1.00 0.00 C ATOM 295 C ARG A 23 -2.730 -11.330 -2.991 1.00 0.00 C ATOM 296 O ARG A 23 -3.310 -12.019 -2.151 1.00 0.00 O ATOM 297 CB ARG A 23 -2.547 -12.488 -5.200 1.00 0.00 C ATOM 298 CG ARG A 23 -1.245 -12.125 -5.895 1.00 0.00 C ATOM 299 CD ARG A 23 -0.306 -13.318 -5.978 1.00 0.00 C ATOM 300 NE ARG A 23 1.096 -12.910 -5.992 1.00 0.00 N ATOM 301 CZ ARG A 23 2.103 -13.730 -5.710 1.00 0.00 C ATOM 302 NH1 ARG A 23 1.863 -14.995 -5.394 1.00 0.00 N ATOM 303 NH2 ARG A 23 3.352 -13.285 -5.745 1.00 0.00 N ATOM 0 H ARG A 23 -2.271 -10.151 -5.925 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.271 -11.433 -4.469 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.360 -13.303 -4.500 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.253 -12.861 -5.942 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.457 -11.757 -6.899 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.757 -11.314 -5.355 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.483 -13.979 -5.129 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.526 -13.891 -6.879 1.00 0.00 H new ATOM 0 HE ARG A 23 1.314 -11.943 -6.231 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.904 -15.341 -5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.638 -15.622 -5.178 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.540 -12.313 -5.989 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.124 -13.915 -5.528 1.00 0.00 H new ATOM 317 N VAL A 24 -1.686 -10.561 -2.698 1.00 0.00 N ATOM 318 CA VAL A 24 -1.152 -10.480 -1.344 1.00 0.00 C ATOM 319 C VAL A 24 -1.453 -9.124 -0.715 1.00 0.00 C ATOM 320 O VAL A 24 -1.837 -8.180 -1.404 1.00 0.00 O ATOM 321 CB VAL A 24 0.371 -10.715 -1.327 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.742 -11.880 -2.231 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.109 -9.451 -1.742 1.00 0.00 C ATOM 0 H VAL A 24 -1.193 -9.985 -3.381 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.640 -11.263 -0.763 1.00 0.00 H new ATOM 0 HB VAL A 24 0.671 -10.966 -0.310 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.821 -12.031 -2.206 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.241 -12.784 -1.884 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.430 -11.662 -3.252 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.183 -9.635 -1.725 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.806 -9.167 -2.750 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.867 -8.645 -1.050 1.00 0.00 H new ATOM 333 N SER A 25 -1.275 -9.036 0.599 1.00 0.00 N ATOM 334 CA SER A 25 -1.531 -7.796 1.323 1.00 0.00 C ATOM 335 C SER A 25 -0.312 -6.879 1.278 1.00 0.00 C ATOM 336 O SER A 25 -0.426 -5.692 0.972 1.00 0.00 O ATOM 337 CB SER A 25 -1.903 -8.097 2.777 1.00 0.00 C ATOM 338 OG SER A 25 -1.717 -6.956 3.597 1.00 0.00 O ATOM 0 H SER A 25 -0.955 -9.808 1.184 1.00 0.00 H new ATOM 0 HA SER A 25 -2.365 -7.287 0.839 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.942 -8.422 2.830 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.293 -8.920 3.149 1.00 0.00 H new ATOM 0 HG SER A 25 -1.963 -7.173 4.520 1.00 0.00 H new ATOM 344 N SER A 26 0.854 -7.438 1.585 1.00 0.00 N ATOM 345 CA SER A 26 2.094 -6.671 1.583 1.00 0.00 C ATOM 346 C SER A 26 2.179 -5.779 0.349 1.00 0.00 C ATOM 347 O SER A 26 2.053 -4.557 0.442 1.00 0.00 O ATOM 348 CB SER A 26 3.300 -7.611 1.631 1.00 0.00 C ATOM 349 OG SER A 26 4.393 -7.005 2.298 1.00 0.00 O ATOM 0 H SER A 26 0.966 -8.420 1.838 1.00 0.00 H new ATOM 0 HA SER A 26 2.101 -6.037 2.469 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.025 -8.534 2.141 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.594 -7.882 0.617 1.00 0.00 H new ATOM 0 HG SER A 26 5.150 -7.627 2.317 1.00 0.00 H new ATOM 355 N HIS A 27 2.393 -6.398 -0.808 1.00 0.00 N ATOM 356 CA HIS A 27 2.494 -5.661 -2.062 1.00 0.00 C ATOM 357 C HIS A 27 1.479 -4.523 -2.107 1.00 0.00 C ATOM 358 O HIS A 27 1.843 -3.358 -2.274 1.00 0.00 O ATOM 359 CB HIS A 27 2.278 -6.600 -3.249 1.00 0.00 C ATOM 360 CG HIS A 27 3.452 -7.486 -3.534 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.648 -8.108 -4.748 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.495 -7.851 -2.753 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.761 -8.819 -4.702 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.294 -8.679 -3.502 1.00 0.00 N ATOM 0 H HIS A 27 2.500 -7.408 -0.903 1.00 0.00 H new ATOM 0 HA HIS A 27 3.495 -5.234 -2.124 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.403 -7.221 -3.056 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.058 -6.006 -4.136 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.667 -7.548 -1.731 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.166 -9.413 -5.508 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.159 -9.115 -3.183 1.00 0.00 H new ATOM 372 N LEU A 28 0.205 -4.867 -1.959 1.00 0.00 N ATOM 373 CA LEU A 28 -0.864 -3.875 -1.983 1.00 0.00 C ATOM 374 C LEU A 28 -0.591 -2.755 -0.984 1.00 0.00 C ATOM 375 O LEU A 28 -0.822 -1.581 -1.272 1.00 0.00 O ATOM 376 CB LEU A 28 -2.208 -4.536 -1.671 1.00 0.00 C ATOM 377 CG LEU A 28 -3.324 -3.600 -1.206 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.553 -2.494 -2.225 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.608 -4.380 -0.965 1.00 0.00 C ATOM 0 H LEU A 28 -0.113 -5.826 -1.821 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.902 -3.443 -2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.549 -5.060 -2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.049 -5.290 -0.900 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.019 -3.141 -0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.351 -1.838 -1.877 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.636 -1.917 -2.348 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.836 -2.933 -3.181 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.391 -3.698 -0.635 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.917 -4.867 -1.890 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.437 -5.135 -0.197 1.00 0.00 H new ATOM 391 N VAL A 29 -0.095 -3.127 0.192 1.00 0.00 N ATOM 392 CA VAL A 29 0.214 -2.154 1.234 1.00 0.00 C ATOM 393 C VAL A 29 1.273 -1.164 0.764 1.00 0.00 C ATOM 394 O VAL A 29 1.093 0.049 0.870 1.00 0.00 O ATOM 395 CB VAL A 29 0.707 -2.845 2.519 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.086 -1.812 3.569 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.354 -3.796 3.053 1.00 0.00 C ATOM 0 H VAL A 29 0.101 -4.095 0.447 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.710 -1.618 1.451 1.00 0.00 H new ATOM 0 HB VAL A 29 1.597 -3.427 2.279 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.432 -2.319 4.470 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.882 -1.175 3.182 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.216 -1.200 3.808 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.011 -4.276 3.961 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.263 -3.238 3.278 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.571 -4.557 2.303 1.00 0.00 H new ATOM 407 N GLN A 30 2.378 -1.689 0.245 1.00 0.00 N ATOM 408 CA GLN A 30 3.467 -0.851 -0.241 1.00 0.00 C ATOM 409 C GLN A 30 2.999 0.039 -1.388 1.00 0.00 C ATOM 410 O GLN A 30 3.518 1.138 -1.587 1.00 0.00 O ATOM 411 CB GLN A 30 4.641 -1.717 -0.700 1.00 0.00 C ATOM 412 CG GLN A 30 5.234 -2.573 0.408 1.00 0.00 C ATOM 413 CD GLN A 30 5.551 -1.774 1.657 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.699 -1.398 1.893 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.531 -1.511 2.465 1.00 0.00 N ATOM 0 H GLN A 30 2.543 -2.691 0.150 1.00 0.00 H new ATOM 0 HA GLN A 30 3.794 -0.214 0.580 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.309 -2.365 -1.511 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.420 -1.072 -1.107 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.535 -3.371 0.659 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.145 -3.050 0.046 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.595 -1.843 2.230 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.683 -0.977 3.321 1.00 0.00 H new ATOM 424 N HIS A 31 2.015 -0.443 -2.141 1.00 0.00 N ATOM 425 CA HIS A 31 1.476 0.310 -3.268 1.00 0.00 C ATOM 426 C HIS A 31 0.570 1.438 -2.785 1.00 0.00 C ATOM 427 O HIS A 31 0.363 2.427 -3.489 1.00 0.00 O ATOM 428 CB HIS A 31 0.701 -0.618 -4.204 1.00 0.00 C ATOM 429 CG HIS A 31 -0.410 0.065 -4.940 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.204 0.854 -6.052 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.746 0.073 -4.718 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.363 1.319 -6.481 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.315 0.859 -5.689 1.00 0.00 N ATOM 0 H HIS A 31 1.575 -1.351 -1.991 1.00 0.00 H new ATOM 0 HA HIS A 31 2.312 0.748 -3.813 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.392 -1.051 -4.927 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.288 -1.443 -3.624 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.703 1.048 -6.477 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.267 -0.443 -3.925 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.508 1.965 -7.334 1.00 0.00 H new ATOM 441 N HIS A 32 0.030 1.282 -1.580 1.00 0.00 N ATOM 442 CA HIS A 32 -0.855 2.288 -1.003 1.00 0.00 C ATOM 443 C HIS A 32 -0.085 3.562 -0.671 1.00 0.00 C ATOM 444 O HIS A 32 -0.664 4.547 -0.211 1.00 0.00 O ATOM 445 CB HIS A 32 -1.529 1.742 0.256 1.00 0.00 C ATOM 446 CG HIS A 32 -2.763 0.941 -0.025 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.802 1.408 -0.802 1.00 0.00 N ATOM 448 CD2 HIS A 32 -3.121 -0.303 0.371 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.746 0.486 -0.871 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.357 -0.562 -0.167 1.00 0.00 N ATOM 0 H HIS A 32 0.190 0.469 -0.985 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.621 2.529 -1.740 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.817 1.120 0.798 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.787 2.575 0.910 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.836 2.322 -1.253 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.542 -0.968 0.994 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.677 0.574 -1.411 1.00 0.00 H new ATOM 458 N SER A 33 1.223 3.536 -0.905 1.00 0.00 N ATOM 459 CA SER A 33 2.073 4.688 -0.626 1.00 0.00 C ATOM 460 C SER A 33 2.641 5.270 -1.917 1.00 0.00 C ATOM 461 O SER A 33 3.529 6.122 -1.890 1.00 0.00 O ATOM 462 CB SER A 33 3.214 4.291 0.312 1.00 0.00 C ATOM 463 OG SER A 33 2.717 3.673 1.487 1.00 0.00 O ATOM 0 H SER A 33 1.717 2.730 -1.287 1.00 0.00 H new ATOM 0 HA SER A 33 1.462 5.450 -0.142 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.891 3.609 -0.202 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.793 5.175 0.579 1.00 0.00 H new ATOM 0 HG SER A 33 3.466 3.427 2.069 1.00 0.00 H new ATOM 469 N VAL A 34 2.121 4.803 -3.048 1.00 0.00 N ATOM 470 CA VAL A 34 2.573 5.277 -4.351 1.00 0.00 C ATOM 471 C VAL A 34 1.832 6.543 -4.763 1.00 0.00 C ATOM 472 O VAL A 34 2.395 7.420 -5.420 1.00 0.00 O ATOM 473 CB VAL A 34 2.378 4.203 -5.438 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.854 2.847 -4.941 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.920 4.141 -5.867 1.00 0.00 C ATOM 0 H VAL A 34 1.386 4.097 -3.088 1.00 0.00 H new ATOM 0 HA VAL A 34 3.636 5.497 -4.256 1.00 0.00 H new ATOM 0 HB VAL A 34 2.978 4.475 -6.306 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.708 2.101 -5.723 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.912 2.904 -4.687 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.283 2.563 -4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.799 3.377 -6.635 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.298 3.892 -5.007 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.617 5.109 -6.266 1.00 0.00 H new ATOM 485 N HIS A 35 0.564 6.634 -4.373 1.00 0.00 N ATOM 486 CA HIS A 35 -0.256 7.795 -4.702 1.00 0.00 C ATOM 487 C HIS A 35 0.125 8.991 -3.835 1.00 0.00 C ATOM 488 O HIS A 35 0.450 10.062 -4.347 1.00 0.00 O ATOM 489 CB HIS A 35 -1.738 7.467 -4.517 1.00 0.00 C ATOM 490 CG HIS A 35 -2.110 6.092 -4.981 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.066 5.707 -6.304 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.532 5.008 -4.288 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.447 4.446 -6.405 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.735 3.999 -5.196 1.00 0.00 N ATOM 0 H HIS A 35 0.082 5.918 -3.829 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.076 8.053 -5.746 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.995 7.568 -3.463 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.334 8.199 -5.062 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.784 6.302 -7.083 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.681 4.948 -3.220 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.512 3.877 -7.321 1.00 0.00 H new