USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 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 110:sc= -0.839 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -1.44 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 176:sc= 0.101 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -4.16! K(o=-14!,f=-17) USER MOD Set 1.5: A 32 HIS : no HE2:sc= -4.36! C(o=-14!,f=-15!) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -3.24! K(o=-14!,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= -0.399 X(o=-0.4,f=-0.83) 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 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.24 K(o=-1.2,f=-0.3) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.468 -10.449 -3.992 1.00 0.00 N ATOM 125 CA PRO A 12 -9.335 -10.102 -2.861 1.00 0.00 C ATOM 126 C PRO A 12 -9.133 -8.664 -2.396 1.00 0.00 C ATOM 127 O PRO A 12 -10.093 -7.968 -2.066 1.00 0.00 O ATOM 128 CB PRO A 12 -8.902 -11.083 -1.769 1.00 0.00 C ATOM 129 CG PRO A 12 -7.496 -11.436 -2.111 1.00 0.00 C ATOM 130 CD PRO A 12 -7.415 -11.406 -3.612 1.00 0.00 C ATOM 0 HA PRO A 12 -10.391 -10.171 -3.121 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.967 -10.628 -0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.540 -11.967 -1.756 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.797 -10.727 -1.668 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.236 -12.422 -1.726 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.433 -11.080 -3.955 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.593 -12.391 -4.044 1.00 0.00 H new ATOM 138 N TYR A 13 -7.879 -8.226 -2.372 1.00 0.00 N ATOM 139 CA TYR A 13 -7.552 -6.870 -1.946 1.00 0.00 C ATOM 140 C TYR A 13 -7.387 -5.946 -3.148 1.00 0.00 C ATOM 141 O TYR A 13 -6.511 -6.150 -3.989 1.00 0.00 O ATOM 142 CB TYR A 13 -6.271 -6.872 -1.110 1.00 0.00 C ATOM 143 CG TYR A 13 -6.081 -8.131 -0.294 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.137 -8.687 0.417 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.846 -8.765 -0.236 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.968 -9.837 1.164 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.669 -9.916 0.507 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.733 -10.448 1.206 1.00 0.00 C ATOM 149 OH TYR A 13 -5.561 -11.594 1.947 1.00 0.00 O ATOM 0 H TYR A 13 -7.073 -8.790 -2.642 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.376 -6.499 -1.337 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.415 -6.746 -1.773 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.284 -6.013 -0.439 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.107 -8.212 0.385 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.010 -8.351 -0.781 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.799 -10.255 1.712 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.703 -10.397 0.541 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.632 -11.898 1.869 1.00 0.00 H new ATOM 159 N LYS A 14 -8.235 -4.925 -3.222 1.00 0.00 N ATOM 160 CA LYS A 14 -8.185 -3.966 -4.318 1.00 0.00 C ATOM 161 C LYS A 14 -8.202 -2.535 -3.790 1.00 0.00 C ATOM 162 O LYS A 14 -9.017 -2.188 -2.935 1.00 0.00 O ATOM 163 CB LYS A 14 -9.364 -4.184 -5.269 1.00 0.00 C ATOM 164 CG LYS A 14 -9.507 -3.097 -6.320 1.00 0.00 C ATOM 165 CD LYS A 14 -10.958 -2.906 -6.730 1.00 0.00 C ATOM 166 CE LYS A 14 -11.068 -2.252 -8.099 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.467 -2.268 -8.609 1.00 0.00 N ATOM 0 H LYS A 14 -8.966 -4.741 -2.535 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.254 -4.123 -4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.245 -5.146 -5.767 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.284 -4.238 -4.687 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.111 -2.159 -5.931 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.911 -3.355 -7.196 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.463 -3.872 -6.745 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.469 -2.291 -5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.715 -1.223 -8.039 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.418 -2.772 -8.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.501 -1.814 -9.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.796 -3.251 -8.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.083 -1.750 -7.950 1.00 0.00 H new ATOM 181 N CYS A 15 -7.299 -1.708 -4.306 1.00 0.00 N ATOM 182 CA CYS A 15 -7.210 -0.314 -3.888 1.00 0.00 C ATOM 183 C CYS A 15 -8.552 0.392 -4.061 1.00 0.00 C ATOM 184 O CYS A 15 -9.526 -0.209 -4.514 1.00 0.00 O ATOM 185 CB CYS A 15 -6.131 0.414 -4.692 1.00 0.00 C ATOM 186 SG CYS A 15 -5.310 1.762 -3.783 1.00 0.00 S ATOM 0 H CYS A 15 -6.618 -1.979 -5.015 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.942 -0.294 -2.832 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.378 -0.309 -5.007 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.581 0.822 -5.597 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.086 1.420 -3.512 1.00 0.00 H new ATOM 191 N GLN A 16 -8.594 1.670 -3.697 1.00 0.00 N ATOM 192 CA GLN A 16 -9.816 2.457 -3.812 1.00 0.00 C ATOM 193 C GLN A 16 -9.547 3.778 -4.525 1.00 0.00 C ATOM 194 O GLN A 16 -10.427 4.329 -5.186 1.00 0.00 O ATOM 195 CB GLN A 16 -10.408 2.722 -2.427 1.00 0.00 C ATOM 196 CG GLN A 16 -10.510 1.478 -1.560 1.00 0.00 C ATOM 197 CD GLN A 16 -11.537 0.489 -2.076 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.731 0.785 -2.123 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.076 -0.694 -2.467 1.00 0.00 N ATOM 0 H GLN A 16 -7.796 2.182 -3.320 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.533 1.886 -4.402 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.794 3.462 -1.914 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.401 3.156 -2.543 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.535 0.992 -1.512 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.771 1.769 -0.543 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.078 -0.896 -2.411 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.720 -1.400 -2.824 1.00 0.00 H new ATOM 208 N VAL A 17 -8.325 4.282 -4.385 1.00 0.00 N ATOM 209 CA VAL A 17 -7.940 5.539 -5.016 1.00 0.00 C ATOM 210 C VAL A 17 -7.664 5.345 -6.503 1.00 0.00 C ATOM 211 O VAL A 17 -8.017 6.191 -7.326 1.00 0.00 O ATOM 212 CB VAL A 17 -6.690 6.143 -4.348 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.043 6.736 -2.993 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.599 5.091 -4.211 1.00 0.00 C ATOM 0 H VAL A 17 -7.585 3.839 -3.840 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.777 6.226 -4.891 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.312 6.945 -4.982 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.148 7.158 -2.536 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.789 7.521 -3.122 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.446 5.955 -2.348 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.723 5.535 -3.737 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.964 4.266 -3.599 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.327 4.718 -5.198 1.00 0.00 H new ATOM 224 N CYS A 18 -7.032 4.227 -6.841 1.00 0.00 N ATOM 225 CA CYS A 18 -6.709 3.920 -8.230 1.00 0.00 C ATOM 226 C CYS A 18 -7.481 2.695 -8.710 1.00 0.00 C ATOM 227 O CYS A 18 -7.822 2.585 -9.887 1.00 0.00 O ATOM 228 CB CYS A 18 -5.205 3.683 -8.384 1.00 0.00 C ATOM 229 SG CYS A 18 -4.615 2.135 -7.625 1.00 0.00 S ATOM 0 H CYS A 18 -6.733 3.517 -6.172 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.000 4.773 -8.843 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.956 3.673 -9.445 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.668 4.521 -7.939 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.904 2.136 -6.357 1.00 0.00 H new ATOM 234 N GLY A 19 -7.753 1.775 -7.790 1.00 0.00 N ATOM 235 CA GLY A 19 -8.482 0.569 -8.138 1.00 0.00 C ATOM 236 C GLY A 19 -7.563 -0.592 -8.462 1.00 0.00 C ATOM 237 O GLY A 19 -7.928 -1.490 -9.220 1.00 0.00 O ATOM 0 H GLY A 19 -7.481 1.843 -6.809 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.135 0.291 -7.310 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.123 0.771 -8.996 1.00 0.00 H new ATOM 241 N LYS A 20 -6.365 -0.574 -7.887 1.00 0.00 N ATOM 242 CA LYS A 20 -5.389 -1.632 -8.118 1.00 0.00 C ATOM 243 C LYS A 20 -5.808 -2.921 -7.418 1.00 0.00 C ATOM 244 O LYS A 20 -6.823 -2.959 -6.723 1.00 0.00 O ATOM 245 CB LYS A 20 -4.007 -1.197 -7.624 1.00 0.00 C ATOM 246 CG LYS A 20 -3.163 -0.525 -8.693 1.00 0.00 C ATOM 247 CD LYS A 20 -2.323 -1.534 -9.457 1.00 0.00 C ATOM 248 CE LYS A 20 -1.013 -0.924 -9.931 1.00 0.00 C ATOM 249 NZ LYS A 20 0.025 -0.942 -8.863 1.00 0.00 N ATOM 0 H LYS A 20 -6.047 0.162 -7.257 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.342 -1.820 -9.191 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.129 -0.512 -6.785 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.474 -2.070 -7.247 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.812 0.009 -9.387 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.511 0.216 -8.231 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.116 -2.393 -8.819 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.886 -1.902 -10.315 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.650 -1.473 -10.800 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.186 0.103 -10.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.922 -0.580 -9.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.281 -0.342 -8.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.160 -1.917 -8.526 1.00 0.00 H new ATOM 263 N ALA A 21 -5.019 -3.974 -7.605 1.00 0.00 N ATOM 264 CA ALA A 21 -5.307 -5.263 -6.989 1.00 0.00 C ATOM 265 C ALA A 21 -4.024 -6.043 -6.723 1.00 0.00 C ATOM 266 O ALA A 21 -3.054 -5.938 -7.474 1.00 0.00 O ATOM 267 CB ALA A 21 -6.246 -6.072 -7.871 1.00 0.00 C ATOM 0 H ALA A 21 -4.175 -3.959 -8.178 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.795 -5.079 -6.032 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.452 -7.032 -7.398 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.180 -5.526 -8.006 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.780 -6.238 -8.842 1.00 0.00 H new ATOM 273 N PHE A 22 -4.024 -6.825 -5.648 1.00 0.00 N ATOM 274 CA PHE A 22 -2.859 -7.622 -5.282 1.00 0.00 C ATOM 275 C PHE A 22 -3.271 -8.849 -4.474 1.00 0.00 C ATOM 276 O PHE A 22 -3.829 -8.728 -3.383 1.00 0.00 O ATOM 277 CB PHE A 22 -1.869 -6.776 -4.478 1.00 0.00 C ATOM 278 CG PHE A 22 -1.697 -5.383 -5.013 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.656 -4.412 -4.774 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.577 -5.045 -5.755 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.501 -3.130 -5.265 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.417 -3.764 -6.249 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.380 -2.805 -6.003 1.00 0.00 C ATOM 0 H PHE A 22 -4.818 -6.924 -5.015 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.377 -7.959 -6.200 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.208 -6.720 -3.444 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.900 -7.275 -4.469 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.535 -4.660 -4.197 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.180 -5.791 -5.950 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.256 -2.382 -5.072 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.460 -3.513 -6.827 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.257 -1.803 -6.387 1.00 0.00 H new ATOM 293 N ARG A 23 -2.993 -10.029 -5.018 1.00 0.00 N ATOM 294 CA ARG A 23 -3.336 -11.278 -4.349 1.00 0.00 C ATOM 295 C ARG A 23 -2.835 -11.278 -2.908 1.00 0.00 C ATOM 296 O ARG A 23 -3.440 -11.893 -2.029 1.00 0.00 O ATOM 297 CB ARG A 23 -2.742 -12.467 -5.107 1.00 0.00 C ATOM 298 CG ARG A 23 -1.458 -12.135 -5.851 1.00 0.00 C ATOM 299 CD ARG A 23 -0.542 -13.345 -5.948 1.00 0.00 C ATOM 300 NE ARG A 23 -0.815 -14.144 -7.139 1.00 0.00 N ATOM 301 CZ ARG A 23 0.024 -15.053 -7.623 1.00 0.00 C ATOM 302 NH1 ARG A 23 1.183 -15.278 -7.019 1.00 0.00 N ATOM 303 NH2 ARG A 23 -0.296 -15.741 -8.712 1.00 0.00 N ATOM 0 H ARG A 23 -2.531 -10.146 -5.920 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.422 -11.369 -4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.545 -13.275 -4.402 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.479 -12.838 -5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.698 -11.778 -6.852 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.939 -11.324 -5.340 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.496 -13.013 -5.964 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.665 -13.965 -5.060 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.699 -13.996 -7.626 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.432 -14.753 -6.181 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.826 -15.977 -7.393 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.187 -15.572 -9.178 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.349 -16.439 -9.082 1.00 0.00 H new ATOM 317 N VAL A 24 -1.725 -10.586 -2.672 1.00 0.00 N ATOM 318 CA VAL A 24 -1.143 -10.505 -1.337 1.00 0.00 C ATOM 319 C VAL A 24 -1.460 -9.167 -0.679 1.00 0.00 C ATOM 320 O VAL A 24 -1.897 -8.226 -1.342 1.00 0.00 O ATOM 321 CB VAL A 24 0.385 -10.696 -1.379 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.753 -11.859 -2.288 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.068 -9.416 -1.834 1.00 0.00 C ATOM 0 H VAL A 24 -1.210 -10.073 -3.388 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.586 -11.309 -0.749 1.00 0.00 H new ATOM 0 HB VAL A 24 0.733 -10.929 -0.373 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.836 -11.979 -2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.293 -12.773 -1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.394 -11.659 -3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.147 -9.568 -1.858 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.717 -9.151 -2.831 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.831 -8.610 -1.139 1.00 0.00 H new ATOM 333 N SER A 25 -1.236 -9.089 0.628 1.00 0.00 N ATOM 334 CA SER A 25 -1.500 -7.867 1.378 1.00 0.00 C ATOM 335 C SER A 25 -0.264 -6.974 1.415 1.00 0.00 C ATOM 336 O SER A 25 -0.368 -5.748 1.379 1.00 0.00 O ATOM 337 CB SER A 25 -1.944 -8.203 2.803 1.00 0.00 C ATOM 338 OG SER A 25 -2.164 -7.025 3.559 1.00 0.00 O ATOM 0 H SER A 25 -0.872 -9.858 1.190 1.00 0.00 H new ATOM 0 HA SER A 25 -2.301 -7.327 0.874 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.858 -8.795 2.772 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.184 -8.815 3.289 1.00 0.00 H new ATOM 0 HG SER A 25 -2.448 -7.266 4.465 1.00 0.00 H new ATOM 344 N SER A 26 0.907 -7.599 1.487 1.00 0.00 N ATOM 345 CA SER A 26 2.165 -6.862 1.533 1.00 0.00 C ATOM 346 C SER A 26 2.293 -5.930 0.332 1.00 0.00 C ATOM 347 O SER A 26 2.371 -4.710 0.484 1.00 0.00 O ATOM 348 CB SER A 26 3.348 -7.832 1.568 1.00 0.00 C ATOM 349 OG SER A 26 3.286 -8.670 2.709 1.00 0.00 O ATOM 0 H SER A 26 1.011 -8.613 1.515 1.00 0.00 H new ATOM 0 HA SER A 26 2.171 -6.259 2.441 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.349 -8.442 0.665 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.282 -7.271 1.575 1.00 0.00 H new ATOM 0 HG SER A 26 4.052 -9.282 2.708 1.00 0.00 H new ATOM 355 N HIS A 27 2.313 -6.513 -0.862 1.00 0.00 N ATOM 356 CA HIS A 27 2.431 -5.736 -2.091 1.00 0.00 C ATOM 357 C HIS A 27 1.435 -4.580 -2.100 1.00 0.00 C ATOM 358 O HIS A 27 1.815 -3.420 -2.266 1.00 0.00 O ATOM 359 CB HIS A 27 2.203 -6.630 -3.309 1.00 0.00 C ATOM 360 CG HIS A 27 3.398 -7.454 -3.680 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.563 -8.023 -4.925 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.491 -7.801 -2.961 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.705 -8.686 -4.956 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.287 -8.567 -3.776 1.00 0.00 N ATOM 0 H HIS A 27 2.249 -7.521 -1.005 1.00 0.00 H new ATOM 0 HA HIS A 27 3.439 -5.325 -2.136 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.362 -7.294 -3.110 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.923 -6.008 -4.159 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.698 -7.526 -1.937 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.096 -9.232 -5.802 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.183 -8.978 -3.513 1.00 0.00 H new ATOM 372 N LEU A 28 0.159 -4.904 -1.921 1.00 0.00 N ATOM 373 CA LEU A 28 -0.893 -3.893 -1.909 1.00 0.00 C ATOM 374 C LEU A 28 -0.542 -2.753 -0.959 1.00 0.00 C ATOM 375 O LEU A 28 -0.816 -1.587 -1.242 1.00 0.00 O ATOM 376 CB LEU A 28 -2.226 -4.520 -1.500 1.00 0.00 C ATOM 377 CG LEU A 28 -3.320 -3.546 -1.061 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.581 -2.513 -2.146 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.598 -4.298 -0.720 1.00 0.00 C ATOM 0 H LEU A 28 -0.172 -5.859 -1.782 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.984 -3.487 -2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.603 -5.104 -2.340 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.041 -5.219 -0.684 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.979 -3.025 -0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.362 -1.828 -1.816 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.667 -1.953 -2.342 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.901 -3.016 -3.058 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.366 -3.589 -0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.943 -4.845 -1.597 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.402 -4.999 0.091 1.00 0.00 H new ATOM 391 N VAL A 29 0.069 -3.098 0.171 1.00 0.00 N ATOM 392 CA VAL A 29 0.461 -2.103 1.162 1.00 0.00 C ATOM 393 C VAL A 29 1.487 -1.132 0.590 1.00 0.00 C ATOM 394 O VAL A 29 1.263 0.078 0.563 1.00 0.00 O ATOM 395 CB VAL A 29 1.047 -2.768 2.422 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.474 -1.714 3.432 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.038 -3.728 3.035 1.00 0.00 C ATOM 0 H VAL A 29 0.303 -4.059 0.422 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.441 -1.555 1.435 1.00 0.00 H new ATOM 0 HB VAL A 29 1.929 -3.339 2.134 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.885 -2.202 4.315 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.232 -1.070 2.987 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.611 -1.114 3.718 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.468 -4.189 3.924 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.864 -3.181 3.310 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.214 -4.502 2.311 1.00 0.00 H new ATOM 407 N GLN A 30 2.613 -1.670 0.133 1.00 0.00 N ATOM 408 CA GLN A 30 3.675 -0.850 -0.439 1.00 0.00 C ATOM 409 C GLN A 30 3.138 0.027 -1.565 1.00 0.00 C ATOM 410 O GLN A 30 3.690 1.088 -1.857 1.00 0.00 O ATOM 411 CB GLN A 30 4.807 -1.735 -0.962 1.00 0.00 C ATOM 412 CG GLN A 30 5.445 -2.603 0.111 1.00 0.00 C ATOM 413 CD GLN A 30 5.940 -1.798 1.296 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.129 -1.500 1.406 1.00 0.00 O ATOM 415 NE2 GLN A 30 5.027 -1.440 2.192 1.00 0.00 N ATOM 0 H GLN A 30 2.814 -2.670 0.148 1.00 0.00 H new ATOM 0 HA GLN A 30 4.064 -0.203 0.348 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.420 -2.376 -1.754 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.574 -1.103 -1.410 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.720 -3.340 0.455 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.279 -3.155 -0.322 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.052 -1.709 2.062 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.301 -0.897 3.010 1.00 0.00 H new ATOM 424 N HIS A 31 2.058 -0.423 -2.196 1.00 0.00 N ATOM 425 CA HIS A 31 1.446 0.321 -3.291 1.00 0.00 C ATOM 426 C HIS A 31 0.568 1.449 -2.757 1.00 0.00 C ATOM 427 O HIS A 31 0.339 2.448 -3.440 1.00 0.00 O ATOM 428 CB HIS A 31 0.615 -0.614 -4.170 1.00 0.00 C ATOM 429 CG HIS A 31 -0.558 0.056 -4.816 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.459 0.786 -5.982 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.861 0.102 -4.455 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.650 1.253 -6.309 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.519 0.852 -5.398 1.00 0.00 N ATOM 0 H HIS A 31 1.589 -1.299 -1.968 1.00 0.00 H new ATOM 0 HA HIS A 31 2.244 0.758 -3.891 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.255 -1.034 -4.946 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.259 -1.447 -3.564 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.302 -0.365 -3.586 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.875 1.859 -7.174 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.517 1.065 -5.396 1.00 0.00 H new ATOM 441 N HIS A 32 0.079 1.284 -1.532 1.00 0.00 N ATOM 442 CA HIS A 32 -0.773 2.288 -0.907 1.00 0.00 C ATOM 443 C HIS A 32 0.017 3.557 -0.600 1.00 0.00 C ATOM 444 O HIS A 32 -0.536 4.541 -0.108 1.00 0.00 O ATOM 445 CB HIS A 32 -1.391 1.735 0.378 1.00 0.00 C ATOM 446 CG HIS A 32 -2.643 0.946 0.149 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.825 1.516 -0.275 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.893 -0.377 0.286 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.748 0.577 -0.387 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.208 -0.581 -0.053 1.00 0.00 N ATOM 0 H HIS A 32 0.259 0.464 -0.953 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.570 2.538 -1.607 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.659 1.102 0.880 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.611 2.563 1.051 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.965 2.507 -0.471 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.189 -1.132 0.603 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.771 0.731 -0.699 1.00 0.00 H new ATOM 458 N SER A 33 1.313 3.527 -0.894 1.00 0.00 N ATOM 459 CA SER A 33 2.180 4.672 -0.645 1.00 0.00 C ATOM 460 C SER A 33 2.688 5.264 -1.957 1.00 0.00 C ATOM 461 O SER A 33 3.554 6.139 -1.963 1.00 0.00 O ATOM 462 CB SER A 33 3.363 4.262 0.234 1.00 0.00 C ATOM 463 OG SER A 33 3.027 4.339 1.609 1.00 0.00 O ATOM 0 H SER A 33 1.785 2.722 -1.305 1.00 0.00 H new ATOM 0 HA SER A 33 1.596 5.432 -0.125 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.668 3.245 -0.013 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.215 4.910 0.028 1.00 0.00 H new ATOM 0 HG SER A 33 3.799 4.070 2.150 1.00 0.00 H new ATOM 469 N VAL A 34 2.142 4.779 -3.068 1.00 0.00 N ATOM 470 CA VAL A 34 2.538 5.259 -4.387 1.00 0.00 C ATOM 471 C VAL A 34 1.768 6.519 -4.766 1.00 0.00 C ATOM 472 O VAL A 34 2.253 7.347 -5.538 1.00 0.00 O ATOM 473 CB VAL A 34 2.309 4.186 -5.467 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.947 2.868 -5.054 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.821 4.007 -5.733 1.00 0.00 C ATOM 0 H VAL A 34 1.424 4.054 -3.081 1.00 0.00 H new ATOM 0 HA VAL A 34 3.602 5.489 -4.334 1.00 0.00 H new ATOM 0 HB VAL A 34 2.783 4.518 -6.391 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.775 2.122 -5.830 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.019 3.010 -4.918 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.505 2.527 -4.118 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.677 3.245 -6.499 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.322 3.697 -4.815 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.397 4.951 -6.076 1.00 0.00 H new ATOM 485 N HIS A 35 0.565 6.659 -4.219 1.00 0.00 N ATOM 486 CA HIS A 35 -0.273 7.819 -4.499 1.00 0.00 C ATOM 487 C HIS A 35 0.051 8.966 -3.547 1.00 0.00 C ATOM 488 O HIS A 35 -0.824 9.754 -3.188 1.00 0.00 O ATOM 489 CB HIS A 35 -1.752 7.447 -4.384 1.00 0.00 C ATOM 490 CG HIS A 35 -2.059 6.059 -4.855 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.003 5.685 -6.181 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.424 4.952 -4.168 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.323 4.408 -6.290 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.583 3.939 -5.083 1.00 0.00 N ATOM 0 H HIS A 35 0.148 5.983 -3.579 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.067 8.147 -5.518 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.063 7.546 -3.344 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.343 8.157 -4.963 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.564 4.878 -3.100 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.365 3.843 -7.210 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.857 2.981 -4.865 1.00 0.00 H new