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 125:sc= -2.06! USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -1.07 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.23! K(o=-13!,f=-15) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -3.53! C(o=-13!,f=-14!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.56! K(o=-13!,f=-15) 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= 0.217 K(o=0.22,f=-0.36) 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= -3.34! C(o=-3.3!,f=-3.2!) USER MOD Single : A 30 GLN : amide:sc= -1.52 K(o=-1.5,f=-0.23) USER MOD Single : A 33 SER OG : rot -35:sc= 0.65 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.482 -10.807 -3.951 1.00 0.00 N ATOM 125 CA PRO A 12 -9.369 -10.473 -2.832 1.00 0.00 C ATOM 126 C PRO A 12 -9.206 -9.028 -2.374 1.00 0.00 C ATOM 127 O PRO A 12 -10.141 -8.424 -1.848 1.00 0.00 O ATOM 128 CB PRO A 12 -8.925 -11.437 -1.728 1.00 0.00 C ATOM 129 CG PRO A 12 -7.507 -11.758 -2.054 1.00 0.00 C ATOM 130 CD PRO A 12 -7.411 -11.736 -3.554 1.00 0.00 C ATOM 0 HA PRO A 12 -10.420 -10.568 -3.103 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.011 -10.978 -0.743 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.542 -12.336 -1.715 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.830 -11.029 -1.609 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.228 -12.735 -1.660 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.434 -11.389 -3.889 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.561 -12.728 -3.981 1.00 0.00 H new ATOM 138 N TYR A 13 -8.014 -8.479 -2.578 1.00 0.00 N ATOM 139 CA TYR A 13 -7.728 -7.104 -2.184 1.00 0.00 C ATOM 140 C TYR A 13 -7.656 -6.192 -3.405 1.00 0.00 C ATOM 141 O TYR A 13 -7.181 -6.592 -4.468 1.00 0.00 O ATOM 142 CB TYR A 13 -6.413 -7.037 -1.405 1.00 0.00 C ATOM 143 CG TYR A 13 -6.138 -8.271 -0.575 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.145 -8.870 0.170 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.869 -8.837 -0.537 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.898 -9.997 0.930 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.613 -9.964 0.219 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.630 -10.540 0.951 1.00 0.00 C ATOM 149 OH TYR A 13 -5.380 -11.663 1.706 1.00 0.00 O ATOM 0 H TYR A 13 -7.230 -8.965 -3.014 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.540 -6.760 -1.543 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.592 -6.891 -2.107 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.432 -6.166 -0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.139 -8.448 0.155 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.070 -8.388 -1.108 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.693 -10.450 1.504 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.622 -10.392 0.237 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.439 -11.918 1.611 1.00 0.00 H new ATOM 159 N LYS A 14 -8.131 -4.961 -3.244 1.00 0.00 N ATOM 160 CA LYS A 14 -8.121 -3.988 -4.330 1.00 0.00 C ATOM 161 C LYS A 14 -8.143 -2.564 -3.784 1.00 0.00 C ATOM 162 O LYS A 14 -8.914 -2.247 -2.878 1.00 0.00 O ATOM 163 CB LYS A 14 -9.321 -4.211 -5.253 1.00 0.00 C ATOM 164 CG LYS A 14 -9.498 -3.119 -6.293 1.00 0.00 C ATOM 165 CD LYS A 14 -10.960 -2.935 -6.665 1.00 0.00 C ATOM 166 CE LYS A 14 -11.110 -2.310 -8.044 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.540 -2.156 -8.430 1.00 0.00 N ATOM 0 H LYS A 14 -8.528 -4.614 -2.371 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.202 -4.126 -4.900 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.206 -5.169 -5.760 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.226 -4.277 -4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.099 -2.181 -5.908 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.923 -3.368 -7.185 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.466 -3.900 -6.645 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.449 -2.303 -5.923 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.624 -1.335 -8.056 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.599 -2.930 -8.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.600 -1.727 -9.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.998 -3.089 -8.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.022 -1.544 -7.741 1.00 0.00 H new ATOM 181 N CYS A 15 -7.293 -1.708 -4.343 1.00 0.00 N ATOM 182 CA CYS A 15 -7.215 -0.317 -3.914 1.00 0.00 C ATOM 183 C CYS A 15 -8.557 0.385 -4.100 1.00 0.00 C ATOM 184 O CYS A 15 -9.510 -0.202 -4.610 1.00 0.00 O ATOM 185 CB CYS A 15 -6.128 0.420 -4.699 1.00 0.00 C ATOM 186 SG CYS A 15 -5.326 1.767 -3.771 1.00 0.00 S ATOM 0 H CYS A 15 -6.649 -1.954 -5.094 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.961 -0.303 -2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.368 -0.297 -5.007 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.566 0.830 -5.609 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.040 1.579 -3.759 1.00 0.00 H new ATOM 191 N GLN A 16 -8.622 1.645 -3.682 1.00 0.00 N ATOM 192 CA GLN A 16 -9.847 2.427 -3.802 1.00 0.00 C ATOM 193 C GLN A 16 -9.575 3.763 -4.487 1.00 0.00 C ATOM 194 O GLN A 16 -10.449 4.320 -5.151 1.00 0.00 O ATOM 195 CB GLN A 16 -10.463 2.664 -2.422 1.00 0.00 C ATOM 196 CG GLN A 16 -10.573 1.404 -1.580 1.00 0.00 C ATOM 197 CD GLN A 16 -11.525 0.385 -2.176 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.654 0.713 -2.542 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.073 -0.859 -2.277 1.00 0.00 N ATOM 0 H GLN A 16 -7.841 2.146 -3.258 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.550 1.862 -4.414 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.861 3.398 -1.886 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.456 3.096 -2.546 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.586 0.955 -1.474 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.911 1.669 -0.578 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.130 -1.086 -1.961 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.668 -1.588 -2.671 1.00 0.00 H new ATOM 208 N VAL A 17 -8.358 4.271 -4.321 1.00 0.00 N ATOM 209 CA VAL A 17 -7.971 5.541 -4.923 1.00 0.00 C ATOM 210 C VAL A 17 -7.708 5.382 -6.417 1.00 0.00 C ATOM 211 O VAL A 17 -8.093 6.233 -7.220 1.00 0.00 O ATOM 212 CB VAL A 17 -6.713 6.121 -4.251 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.043 6.644 -2.861 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.612 5.073 -4.187 1.00 0.00 C ATOM 0 H VAL A 17 -7.623 3.822 -3.774 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.803 6.229 -4.774 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.354 6.956 -4.852 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.142 7.050 -2.402 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.797 7.428 -2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.427 5.829 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.730 5.500 -3.709 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.959 4.216 -3.609 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.357 4.751 -5.197 1.00 0.00 H new ATOM 224 N CYS A 18 -7.051 4.287 -6.784 1.00 0.00 N ATOM 225 CA CYS A 18 -6.736 4.016 -8.181 1.00 0.00 C ATOM 226 C CYS A 18 -7.514 2.805 -8.688 1.00 0.00 C ATOM 227 O CYS A 18 -7.877 2.734 -9.862 1.00 0.00 O ATOM 228 CB CYS A 18 -5.234 3.779 -8.350 1.00 0.00 C ATOM 229 SG CYS A 18 -4.632 2.243 -7.577 1.00 0.00 S ATOM 0 H CYS A 18 -6.726 3.572 -6.133 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.028 4.886 -8.769 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.998 3.754 -9.414 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.693 4.624 -7.923 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.942 2.242 -6.314 1.00 0.00 H new ATOM 234 N GLY A 19 -7.766 1.853 -7.795 1.00 0.00 N ATOM 235 CA GLY A 19 -8.499 0.658 -8.170 1.00 0.00 C ATOM 236 C GLY A 19 -7.583 -0.508 -8.487 1.00 0.00 C ATOM 237 O GLY A 19 -7.957 -1.416 -9.229 1.00 0.00 O ATOM 0 H GLY A 19 -7.475 1.888 -6.818 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.171 0.378 -7.359 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.121 0.874 -9.039 1.00 0.00 H new ATOM 241 N LYS A 20 -6.380 -0.482 -7.925 1.00 0.00 N ATOM 242 CA LYS A 20 -5.407 -1.545 -8.151 1.00 0.00 C ATOM 243 C LYS A 20 -5.827 -2.828 -7.441 1.00 0.00 C ATOM 244 O LYS A 20 -6.848 -2.863 -6.755 1.00 0.00 O ATOM 245 CB LYS A 20 -4.023 -1.109 -7.663 1.00 0.00 C ATOM 246 CG LYS A 20 -3.193 -0.415 -8.729 1.00 0.00 C ATOM 247 CD LYS A 20 -2.579 -1.413 -9.696 1.00 0.00 C ATOM 248 CE LYS A 20 -1.221 -1.896 -9.210 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.437 -2.536 -10.303 1.00 0.00 N ATOM 0 H LYS A 20 -6.055 0.263 -7.309 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.363 -1.742 -9.222 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.142 -0.438 -6.813 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.481 -1.984 -7.305 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.819 0.287 -9.279 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.403 0.167 -8.254 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.248 -2.265 -9.815 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.472 -0.952 -10.678 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.660 -1.054 -8.805 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.359 -2.608 -8.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.482 -2.852 -9.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.961 -3.355 -10.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.284 -1.849 -11.068 1.00 0.00 H new ATOM 263 N ALA A 21 -5.032 -3.879 -7.610 1.00 0.00 N ATOM 264 CA ALA A 21 -5.321 -5.163 -6.983 1.00 0.00 C ATOM 265 C ALA A 21 -4.047 -5.979 -6.791 1.00 0.00 C ATOM 266 O ALA A 21 -3.190 -6.027 -7.673 1.00 0.00 O ATOM 267 CB ALA A 21 -6.328 -5.943 -7.814 1.00 0.00 C ATOM 0 H ALA A 21 -4.183 -3.867 -8.175 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.750 -4.970 -6.000 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.534 -6.899 -7.333 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.253 -5.372 -7.896 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.920 -6.118 -8.810 1.00 0.00 H new ATOM 273 N PHE A 22 -3.928 -6.618 -5.632 1.00 0.00 N ATOM 274 CA PHE A 22 -2.757 -7.431 -5.324 1.00 0.00 C ATOM 275 C PHE A 22 -3.152 -8.678 -4.538 1.00 0.00 C ATOM 276 O PHE A 22 -3.516 -8.597 -3.365 1.00 0.00 O ATOM 277 CB PHE A 22 -1.738 -6.614 -4.526 1.00 0.00 C ATOM 278 CG PHE A 22 -1.581 -5.205 -5.022 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.579 -4.267 -4.811 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.435 -4.818 -5.697 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.436 -2.970 -5.266 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.287 -3.522 -6.155 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.288 -2.596 -5.938 1.00 0.00 C ATOM 0 H PHE A 22 -4.628 -6.589 -4.891 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.305 -7.744 -6.265 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.042 -6.591 -3.479 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.771 -7.115 -4.566 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.478 -4.553 -4.285 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.352 -5.537 -5.868 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.222 -2.249 -5.096 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.611 -3.234 -6.682 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.174 -1.582 -6.293 1.00 0.00 H new ATOM 293 N ARG A 23 -3.078 -9.832 -5.195 1.00 0.00 N ATOM 294 CA ARG A 23 -3.430 -11.096 -4.560 1.00 0.00 C ATOM 295 C ARG A 23 -2.890 -11.157 -3.134 1.00 0.00 C ATOM 296 O ARG A 23 -3.410 -11.889 -2.292 1.00 0.00 O ATOM 297 CB ARG A 23 -2.882 -12.270 -5.374 1.00 0.00 C ATOM 298 CG ARG A 23 -1.439 -12.085 -5.814 1.00 0.00 C ATOM 299 CD ARG A 23 -0.916 -13.316 -6.538 1.00 0.00 C ATOM 300 NE ARG A 23 -1.211 -13.276 -7.968 1.00 0.00 N ATOM 301 CZ ARG A 23 -2.359 -13.688 -8.493 1.00 0.00 C ATOM 302 NH1 ARG A 23 -3.316 -14.168 -7.710 1.00 0.00 N ATOM 303 NH2 ARG A 23 -2.553 -13.620 -9.804 1.00 0.00 N ATOM 0 H ARG A 23 -2.778 -9.917 -6.166 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.517 -11.164 -4.522 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.958 -13.180 -4.779 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.506 -12.413 -6.256 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.366 -11.217 -6.470 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.815 -11.881 -4.944 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.162 -13.392 -6.392 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.361 -14.210 -6.101 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.496 -12.912 -8.598 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.171 -14.221 -6.702 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.197 -14.484 -8.116 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.820 -13.251 -10.410 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.435 -13.937 -10.206 1.00 0.00 H new ATOM 317 N VAL A 24 -1.842 -10.382 -2.870 1.00 0.00 N ATOM 318 CA VAL A 24 -1.232 -10.347 -1.546 1.00 0.00 C ATOM 319 C VAL A 24 -1.554 -9.042 -0.826 1.00 0.00 C ATOM 320 O VAL A 24 -1.931 -8.052 -1.453 1.00 0.00 O ATOM 321 CB VAL A 24 0.298 -10.510 -1.629 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.659 -11.783 -2.378 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.928 -9.294 -2.291 1.00 0.00 C ATOM 0 H VAL A 24 -1.398 -9.770 -3.555 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.650 -11.182 -0.983 1.00 0.00 H new ATOM 0 HB VAL A 24 0.694 -10.589 -0.616 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.743 -11.881 -2.427 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.240 -12.643 -1.856 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.253 -11.738 -3.389 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.009 -9.426 -2.341 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.529 -9.181 -3.299 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.698 -8.402 -1.708 1.00 0.00 H new ATOM 333 N SER A 25 -1.403 -9.048 0.494 1.00 0.00 N ATOM 334 CA SER A 25 -1.682 -7.866 1.301 1.00 0.00 C ATOM 335 C SER A 25 -0.468 -6.943 1.349 1.00 0.00 C ATOM 336 O SER A 25 -0.594 -5.726 1.218 1.00 0.00 O ATOM 337 CB SER A 25 -2.084 -8.273 2.719 1.00 0.00 C ATOM 338 OG SER A 25 -2.353 -7.135 3.520 1.00 0.00 O ATOM 0 H SER A 25 -1.089 -9.858 1.028 1.00 0.00 H new ATOM 0 HA SER A 25 -2.509 -7.327 0.838 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.967 -8.911 2.681 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.285 -8.860 3.172 1.00 0.00 H new ATOM 0 HG SER A 25 -2.609 -7.422 4.421 1.00 0.00 H new ATOM 344 N SER A 26 0.708 -7.533 1.539 1.00 0.00 N ATOM 345 CA SER A 26 1.946 -6.765 1.609 1.00 0.00 C ATOM 346 C SER A 26 2.096 -5.864 0.387 1.00 0.00 C ATOM 347 O SER A 26 1.952 -4.644 0.479 1.00 0.00 O ATOM 348 CB SER A 26 3.149 -7.704 1.715 1.00 0.00 C ATOM 349 OG SER A 26 4.357 -7.021 1.428 1.00 0.00 O ATOM 0 H SER A 26 0.830 -8.540 1.647 1.00 0.00 H new ATOM 0 HA SER A 26 1.905 -6.137 2.499 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.197 -8.127 2.718 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.026 -8.537 1.023 1.00 0.00 H new ATOM 0 HG SER A 26 5.111 -7.643 1.504 1.00 0.00 H new ATOM 355 N HIS A 27 2.388 -6.473 -0.758 1.00 0.00 N ATOM 356 CA HIS A 27 2.557 -5.728 -2.000 1.00 0.00 C ATOM 357 C HIS A 27 1.575 -4.563 -2.072 1.00 0.00 C ATOM 358 O HIS A 27 1.971 -3.415 -2.279 1.00 0.00 O ATOM 359 CB HIS A 27 2.363 -6.650 -3.204 1.00 0.00 C ATOM 360 CG HIS A 27 3.373 -7.753 -3.283 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.443 -8.634 -4.341 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.358 -8.115 -2.427 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.427 -9.491 -4.132 1.00 0.00 C ATOM 364 NE2 HIS A 27 4.998 -9.197 -2.978 1.00 0.00 N ATOM 0 H HIS A 27 2.513 -7.481 -0.851 1.00 0.00 H new ATOM 0 HA HIS A 27 3.571 -5.328 -2.019 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.365 -7.085 -3.161 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.413 -6.057 -4.117 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.596 -7.641 -1.486 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.715 -10.295 -4.793 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.787 -9.693 -2.563 1.00 0.00 H new ATOM 372 N LEU A 28 0.293 -4.865 -1.901 1.00 0.00 N ATOM 373 CA LEU A 28 -0.747 -3.842 -1.948 1.00 0.00 C ATOM 374 C LEU A 28 -0.433 -2.702 -0.986 1.00 0.00 C ATOM 375 O LEU A 28 -0.657 -1.532 -1.298 1.00 0.00 O ATOM 376 CB LEU A 28 -2.107 -4.454 -1.606 1.00 0.00 C ATOM 377 CG LEU A 28 -3.157 -3.489 -1.056 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.492 -2.420 -2.085 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.411 -4.245 -0.642 1.00 0.00 C ATOM 0 H LEU A 28 -0.052 -5.809 -1.729 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.781 -3.439 -2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.508 -4.923 -2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.953 -5.247 -0.874 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.745 -2.998 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.241 -1.743 -1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.591 -1.858 -2.332 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.884 -2.892 -2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.148 -3.542 -0.253 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.825 -4.763 -1.507 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.159 -4.972 0.130 1.00 0.00 H new ATOM 391 N VAL A 29 0.090 -3.050 0.186 1.00 0.00 N ATOM 392 CA VAL A 29 0.439 -2.055 1.193 1.00 0.00 C ATOM 393 C VAL A 29 1.498 -1.091 0.670 1.00 0.00 C ATOM 394 O VAL A 29 1.323 0.126 0.722 1.00 0.00 O ATOM 395 CB VAL A 29 0.957 -2.720 2.482 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.380 -1.665 3.494 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.102 -3.640 3.070 1.00 0.00 C ATOM 0 H VAL A 29 0.281 -4.013 0.461 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.472 -1.501 1.419 1.00 0.00 H new ATOM 0 HB VAL A 29 1.831 -3.322 2.233 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.743 -2.153 4.398 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.174 -1.051 3.069 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.526 -1.034 3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.281 -4.101 3.980 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.996 -3.062 3.305 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.351 -4.417 2.347 1.00 0.00 H new ATOM 407 N GLN A 30 2.596 -1.644 0.166 1.00 0.00 N ATOM 408 CA GLN A 30 3.685 -0.833 -0.366 1.00 0.00 C ATOM 409 C GLN A 30 3.191 0.066 -1.495 1.00 0.00 C ATOM 410 O GLN A 30 3.764 1.125 -1.755 1.00 0.00 O ATOM 411 CB GLN A 30 4.818 -1.728 -0.870 1.00 0.00 C ATOM 412 CG GLN A 30 5.406 -2.628 0.205 1.00 0.00 C ATOM 413 CD GLN A 30 5.717 -1.879 1.486 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.859 -1.484 1.726 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.701 -1.680 2.317 1.00 0.00 N ATOM 0 H GLN A 30 2.755 -2.650 0.115 1.00 0.00 H new ATOM 0 HA GLN A 30 4.062 -0.202 0.439 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.445 -2.347 -1.686 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.610 -1.101 -1.281 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.706 -3.435 0.421 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.318 -3.090 -0.172 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.771 -2.025 2.078 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.850 -1.182 3.195 1.00 0.00 H new ATOM 424 N HIS A 31 2.125 -0.362 -2.163 1.00 0.00 N ATOM 425 CA HIS A 31 1.554 0.405 -3.265 1.00 0.00 C ATOM 426 C HIS A 31 0.676 1.538 -2.741 1.00 0.00 C ATOM 427 O HIS A 31 0.462 2.538 -3.425 1.00 0.00 O ATOM 428 CB HIS A 31 0.736 -0.508 -4.179 1.00 0.00 C ATOM 429 CG HIS A 31 -0.390 0.194 -4.874 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.218 0.942 -6.020 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.710 0.257 -4.580 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.383 1.436 -6.399 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.305 1.035 -5.543 1.00 0.00 N ATOM 0 H HIS A 31 1.639 -1.236 -1.961 1.00 0.00 H new ATOM 0 HA HIS A 31 2.374 0.839 -3.837 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.397 -0.946 -4.927 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.332 -1.331 -3.589 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.203 -0.216 -3.744 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.553 2.062 -7.263 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.298 1.265 -5.589 1.00 0.00 H new ATOM 441 N HIS A 32 0.171 1.373 -1.522 1.00 0.00 N ATOM 442 CA HIS A 32 -0.684 2.382 -0.906 1.00 0.00 C ATOM 443 C HIS A 32 0.112 3.643 -0.581 1.00 0.00 C ATOM 444 O HIS A 32 -0.443 4.634 -0.108 1.00 0.00 O ATOM 445 CB HIS A 32 -1.327 1.829 0.365 1.00 0.00 C ATOM 446 CG HIS A 32 -2.579 1.047 0.112 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.573 1.475 -0.744 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.996 -0.142 0.606 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.547 0.583 -0.764 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.222 -0.408 0.047 1.00 0.00 N ATOM 0 H HIS A 32 0.339 0.551 -0.942 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.468 2.642 -1.617 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.608 1.191 0.878 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.555 2.657 1.037 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.558 2.344 -1.278 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.464 -0.766 1.309 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.455 0.652 -1.345 1.00 0.00 H new ATOM 458 N SER A 33 1.416 3.597 -0.838 1.00 0.00 N ATOM 459 CA SER A 33 2.288 4.733 -0.568 1.00 0.00 C ATOM 460 C SER A 33 2.838 5.316 -1.866 1.00 0.00 C ATOM 461 O SER A 33 3.720 6.175 -1.850 1.00 0.00 O ATOM 462 CB SER A 33 3.442 4.312 0.344 1.00 0.00 C ATOM 463 OG SER A 33 4.208 5.433 0.748 1.00 0.00 O ATOM 0 H SER A 33 1.891 2.785 -1.233 1.00 0.00 H new ATOM 0 HA SER A 33 1.699 5.500 -0.066 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.048 3.802 1.223 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.081 3.600 -0.178 1.00 0.00 H new ATOM 0 HG SER A 33 4.243 6.085 0.018 1.00 0.00 H new ATOM 469 N VAL A 34 2.311 4.842 -2.990 1.00 0.00 N ATOM 470 CA VAL A 34 2.747 5.316 -4.299 1.00 0.00 C ATOM 471 C VAL A 34 1.950 6.541 -4.733 1.00 0.00 C ATOM 472 O VAL A 34 2.419 7.347 -5.537 1.00 0.00 O ATOM 473 CB VAL A 34 2.604 4.218 -5.369 1.00 0.00 C ATOM 474 CG1 VAL A 34 3.165 2.899 -4.860 1.00 0.00 C ATOM 475 CG2 VAL A 34 1.148 4.064 -5.782 1.00 0.00 C ATOM 0 H VAL A 34 1.581 4.130 -3.021 1.00 0.00 H new ATOM 0 HA VAL A 34 3.799 5.586 -4.204 1.00 0.00 H new ATOM 0 HB VAL A 34 3.178 4.514 -6.247 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.055 2.135 -5.630 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.221 3.022 -4.619 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.622 2.593 -3.966 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.065 3.284 -6.539 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.550 3.791 -4.912 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.784 5.007 -6.191 1.00 0.00 H new ATOM 485 N HIS A 35 0.742 6.676 -4.195 1.00 0.00 N ATOM 486 CA HIS A 35 -0.121 7.804 -4.526 1.00 0.00 C ATOM 487 C HIS A 35 0.271 9.042 -3.724 1.00 0.00 C ATOM 488 O HIS A 35 0.536 10.102 -4.291 1.00 0.00 O ATOM 489 CB HIS A 35 -1.584 7.451 -4.258 1.00 0.00 C ATOM 490 CG HIS A 35 -1.972 6.090 -4.749 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.914 5.725 -6.077 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.422 5.002 -4.080 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.315 4.472 -6.205 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.628 4.011 -5.008 1.00 0.00 N ATOM 0 H HIS A 35 0.339 6.018 -3.528 1.00 0.00 H new ATOM 0 HA HIS A 35 0.003 8.025 -5.586 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.773 7.509 -3.186 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.222 8.195 -4.734 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.588 4.928 -3.015 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.376 3.919 -7.131 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.968 3.071 -4.805 1.00 0.00 H new