USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 175 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 -130:sc= 0.249 USER MOD Set 1.2: A 18 CYS SG : rot -31:sc= -1.32 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.455 K(o=-4.6,f=-8.5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.11 K(o=-4.6,f=-8.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -168:sc=-0.00911 (180deg=-0.134) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.726 F(o=-2.2!,f=-0.73) USER MOD Single : A 27 SER OG : rot 180:sc= -0.287 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.25 K(o=-1.3,f=-5.5!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.131 -5.727 -0.174 1.00 0.00 N ATOM 139 CA TYR A 13 -3.125 -4.671 -0.195 1.00 0.00 C ATOM 140 C TYR A 13 -1.826 -5.144 0.451 1.00 0.00 C ATOM 141 O TYR A 13 -1.841 -5.793 1.496 1.00 0.00 O ATOM 142 CB TYR A 13 -3.645 -3.428 0.530 1.00 0.00 C ATOM 143 CG TYR A 13 -5.024 -2.998 0.081 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.164 -3.552 0.649 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.185 -2.039 -0.911 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.426 -3.163 0.242 1.00 0.00 C ATOM 147 CE2 TYR A 13 -6.443 -1.643 -1.323 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.560 -2.208 -0.744 1.00 0.00 C ATOM 149 OH TYR A 13 -8.814 -1.817 -1.153 1.00 0.00 O ATOM 0 HA TYR A 13 -2.922 -4.418 -1.236 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.666 -3.625 1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.947 -2.606 0.370 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.062 -4.299 1.422 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.313 -1.596 -1.368 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.302 -3.604 0.693 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.551 -0.895 -2.094 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.732 -1.136 -1.853 1.00 0.00 H new ATOM 159 N GLU A 14 -0.704 -4.812 -0.181 1.00 0.00 N ATOM 160 CA GLU A 14 0.604 -5.202 0.332 1.00 0.00 C ATOM 161 C GLU A 14 1.682 -4.225 -0.129 1.00 0.00 C ATOM 162 O GLU A 14 1.607 -3.672 -1.227 1.00 0.00 O ATOM 163 CB GLU A 14 0.954 -6.619 -0.128 1.00 0.00 C ATOM 164 CG GLU A 14 2.306 -7.103 0.370 1.00 0.00 C ATOM 165 CD GLU A 14 2.648 -8.493 -0.131 1.00 0.00 C ATOM 166 OE1 GLU A 14 2.237 -8.836 -1.259 1.00 0.00 O ATOM 167 OE2 GLU A 14 3.327 -9.238 0.606 1.00 0.00 O ATOM 0 H GLU A 14 -0.675 -4.275 -1.048 1.00 0.00 H new ATOM 0 HA GLU A 14 0.561 -5.181 1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.181 -7.306 0.218 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.944 -6.651 -1.217 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.079 -6.405 0.049 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.309 -7.103 1.460 1.00 0.00 H new ATOM 174 N CYS A 15 2.685 -4.017 0.718 1.00 0.00 N ATOM 175 CA CYS A 15 3.778 -3.107 0.401 1.00 0.00 C ATOM 176 C CYS A 15 4.728 -3.732 -0.617 1.00 0.00 C ATOM 177 O CYS A 15 4.533 -4.869 -1.048 1.00 0.00 O ATOM 178 CB CYS A 15 4.546 -2.737 1.671 1.00 0.00 C ATOM 179 SG CYS A 15 5.315 -1.086 1.621 1.00 0.00 S ATOM 0 H CYS A 15 2.763 -4.467 1.630 1.00 0.00 H new ATOM 0 HA CYS A 15 3.351 -2.203 -0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.865 -2.783 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.322 -3.483 1.843 1.00 0.00 H new ATOM 0 HG CYS A 15 6.563 -1.178 1.974 1.00 0.00 H new ATOM 184 N ASP A 16 5.756 -2.981 -0.997 1.00 0.00 N ATOM 185 CA ASP A 16 6.737 -3.462 -1.963 1.00 0.00 C ATOM 186 C ASP A 16 8.140 -3.454 -1.363 1.00 0.00 C ATOM 187 O ASP A 16 9.033 -4.158 -1.835 1.00 0.00 O ATOM 188 CB ASP A 16 6.705 -2.600 -3.226 1.00 0.00 C ATOM 189 CG ASP A 16 5.314 -2.497 -3.822 1.00 0.00 C ATOM 190 OD1 ASP A 16 4.772 -3.539 -4.245 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.769 -1.374 -3.865 1.00 0.00 O ATOM 0 H ASP A 16 5.932 -2.038 -0.651 1.00 0.00 H new ATOM 0 HA ASP A 16 6.479 -4.488 -2.225 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.071 -1.601 -2.990 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.384 -3.021 -3.967 1.00 0.00 H new ATOM 196 N VAL A 17 8.327 -2.651 -0.320 1.00 0.00 N ATOM 197 CA VAL A 17 9.620 -2.551 0.346 1.00 0.00 C ATOM 198 C VAL A 17 9.729 -3.553 1.489 1.00 0.00 C ATOM 199 O VAL A 17 10.747 -4.230 1.643 1.00 0.00 O ATOM 200 CB VAL A 17 9.861 -1.133 0.896 1.00 0.00 C ATOM 201 CG1 VAL A 17 11.176 -1.071 1.657 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.840 -0.114 -0.234 1.00 0.00 C ATOM 0 H VAL A 17 7.599 -2.060 0.082 1.00 0.00 H new ATOM 0 HA VAL A 17 10.379 -2.775 -0.403 1.00 0.00 H new ATOM 0 HB VAL A 17 9.057 -0.889 1.590 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.329 -0.061 2.038 1.00 0.00 H new ATOM 0 HG12 VAL A 17 11.147 -1.773 2.491 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.996 -1.334 0.989 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.012 0.883 0.172 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.623 -0.353 -0.954 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.870 -0.141 -0.731 1.00 0.00 H new ATOM 212 N CYS A 18 8.673 -3.645 2.291 1.00 0.00 N ATOM 213 CA CYS A 18 8.648 -4.564 3.422 1.00 0.00 C ATOM 214 C CYS A 18 7.579 -5.636 3.229 1.00 0.00 C ATOM 215 O CYS A 18 7.432 -6.537 4.055 1.00 0.00 O ATOM 216 CB CYS A 18 8.390 -3.799 4.722 1.00 0.00 C ATOM 217 SG CYS A 18 6.848 -2.831 4.721 1.00 0.00 S ATOM 0 H CYS A 18 7.823 -3.093 2.178 1.00 0.00 H new ATOM 0 HA CYS A 18 9.620 -5.053 3.482 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.360 -4.509 5.549 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.228 -3.127 4.908 1.00 0.00 H new ATOM 0 HG CYS A 18 6.584 -2.436 3.511 1.00 0.00 H new ATOM 222 N ARG A 19 6.836 -5.531 2.132 1.00 0.00 N ATOM 223 CA ARG A 19 5.780 -6.490 1.830 1.00 0.00 C ATOM 224 C ARG A 19 4.856 -6.676 3.030 1.00 0.00 C ATOM 225 O ARG A 19 4.522 -7.802 3.402 1.00 0.00 O ATOM 226 CB ARG A 19 6.384 -7.835 1.424 1.00 0.00 C ATOM 227 CG ARG A 19 7.395 -7.732 0.293 1.00 0.00 C ATOM 228 CD ARG A 19 6.781 -7.101 -0.946 1.00 0.00 C ATOM 229 NE ARG A 19 7.668 -7.193 -2.103 1.00 0.00 N ATOM 230 CZ ARG A 19 7.765 -8.273 -2.871 1.00 0.00 C ATOM 231 NH1 ARG A 19 7.034 -9.346 -2.606 1.00 0.00 N ATOM 232 NH2 ARG A 19 8.595 -8.280 -3.906 1.00 0.00 N ATOM 0 H ARG A 19 6.946 -4.792 1.438 1.00 0.00 H new ATOM 0 HA ARG A 19 5.194 -6.098 0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.867 -8.284 2.292 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.581 -8.508 1.122 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.249 -7.139 0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.772 -8.725 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.836 -7.594 -1.174 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.554 -6.054 -0.745 1.00 0.00 H new ATOM 0 HE ARG A 19 8.244 -6.384 -2.334 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.395 -9.344 -1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.110 -10.174 -3.197 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.159 -7.456 -4.113 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.669 -9.110 -4.495 1.00 0.00 H new ATOM 246 N LYS A 20 4.445 -5.565 3.632 1.00 0.00 N ATOM 247 CA LYS A 20 3.559 -5.605 4.790 1.00 0.00 C ATOM 248 C LYS A 20 2.112 -5.823 4.360 1.00 0.00 C ATOM 249 O LYS A 20 1.794 -5.773 3.172 1.00 0.00 O ATOM 250 CB LYS A 20 3.674 -4.306 5.590 1.00 0.00 C ATOM 251 CG LYS A 20 3.156 -4.420 7.013 1.00 0.00 C ATOM 252 CD LYS A 20 3.811 -3.401 7.930 1.00 0.00 C ATOM 253 CE LYS A 20 3.243 -3.471 9.339 1.00 0.00 C ATOM 254 NZ LYS A 20 1.822 -3.027 9.387 1.00 0.00 N ATOM 0 H LYS A 20 4.711 -4.626 3.337 1.00 0.00 H new ATOM 0 HA LYS A 20 3.862 -6.441 5.420 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.719 -3.997 5.616 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.122 -3.521 5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.076 -4.275 7.020 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.346 -5.425 7.390 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.886 -3.577 7.961 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.663 -2.399 7.527 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.317 -4.493 9.710 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.841 -2.847 10.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.533 -2.894 10.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.722 -2.128 8.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.218 -3.748 8.944 1.00 0.00 H new ATOM 268 N ALA A 21 1.240 -6.062 5.333 1.00 0.00 N ATOM 269 CA ALA A 21 -0.174 -6.284 5.055 1.00 0.00 C ATOM 270 C ALA A 21 -1.037 -5.214 5.714 1.00 0.00 C ATOM 271 O ALA A 21 -0.770 -4.793 6.840 1.00 0.00 O ATOM 272 CB ALA A 21 -0.594 -7.668 5.527 1.00 0.00 C ATOM 0 H ALA A 21 1.488 -6.107 6.321 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.321 -6.220 3.977 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.652 -7.820 5.313 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.006 -8.424 5.006 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.425 -7.753 6.600 1.00 0.00 H new ATOM 278 N PHE A 22 -2.073 -4.777 5.006 1.00 0.00 N ATOM 279 CA PHE A 22 -2.975 -3.754 5.521 1.00 0.00 C ATOM 280 C PHE A 22 -4.429 -4.114 5.231 1.00 0.00 C ATOM 281 O PHE A 22 -4.710 -5.016 4.442 1.00 0.00 O ATOM 282 CB PHE A 22 -2.642 -2.393 4.906 1.00 0.00 C ATOM 283 CG PHE A 22 -1.207 -1.987 5.089 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.230 -2.433 4.214 1.00 0.00 C ATOM 285 CD2 PHE A 22 -0.836 -1.160 6.137 1.00 0.00 C ATOM 286 CE1 PHE A 22 1.091 -2.062 4.380 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.483 -0.785 6.307 1.00 0.00 C ATOM 288 CZ PHE A 22 1.448 -1.237 5.428 1.00 0.00 C ATOM 0 H PHE A 22 -2.309 -5.116 4.073 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.842 -3.699 6.601 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.871 -2.419 3.841 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.285 -1.635 5.352 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.504 -3.078 3.392 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.586 -0.805 6.828 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.843 -2.417 3.691 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.759 -0.139 7.127 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.480 -0.946 5.560 1.00 0.00 H new ATOM 298 N SER A 23 -5.349 -3.402 5.874 1.00 0.00 N ATOM 299 CA SER A 23 -6.774 -3.649 5.689 1.00 0.00 C ATOM 300 C SER A 23 -7.488 -2.384 5.222 1.00 0.00 C ATOM 301 O SER A 23 -8.633 -2.129 5.597 1.00 0.00 O ATOM 302 CB SER A 23 -7.400 -4.150 6.992 1.00 0.00 C ATOM 303 OG SER A 23 -7.229 -3.207 8.036 1.00 0.00 O ATOM 0 H SER A 23 -5.133 -2.649 6.528 1.00 0.00 H new ATOM 0 HA SER A 23 -6.888 -4.415 4.922 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.463 -4.339 6.839 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.945 -5.099 7.277 1.00 0.00 H new ATOM 0 HG SER A 23 -7.639 -3.550 8.857 1.00 0.00 H new ATOM 309 N HIS A 24 -6.803 -1.594 4.401 1.00 0.00 N ATOM 310 CA HIS A 24 -7.371 -0.355 3.881 1.00 0.00 C ATOM 311 C HIS A 24 -6.455 0.263 2.829 1.00 0.00 C ATOM 312 O HIS A 24 -5.332 0.669 3.131 1.00 0.00 O ATOM 313 CB HIS A 24 -7.605 0.639 5.018 1.00 0.00 C ATOM 314 CG HIS A 24 -8.757 1.565 4.776 1.00 0.00 C ATOM 315 ND1 HIS A 24 -8.897 2.307 3.622 1.00 0.00 N ATOM 316 CD2 HIS A 24 -9.829 1.866 5.547 1.00 0.00 C ATOM 317 CE1 HIS A 24 -10.003 3.026 3.694 1.00 0.00 C ATOM 318 NE2 HIS A 24 -10.587 2.776 4.852 1.00 0.00 N ATOM 0 H HIS A 24 -5.854 -1.790 4.082 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.326 -0.590 3.412 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.781 0.087 5.942 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.700 1.229 5.166 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.047 1.465 6.526 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.367 3.703 2.935 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.460 3.192 5.177 1.00 0.00 H new ATOM 326 N HIS A 25 -6.941 0.330 1.594 1.00 0.00 N ATOM 327 CA HIS A 25 -6.165 0.899 0.497 1.00 0.00 C ATOM 328 C HIS A 25 -5.294 2.051 0.988 1.00 0.00 C ATOM 329 O HIS A 25 -4.097 2.099 0.708 1.00 0.00 O ATOM 330 CB HIS A 25 -7.095 1.385 -0.615 1.00 0.00 C ATOM 331 CG HIS A 25 -6.371 1.938 -1.803 1.00 0.00 C ATOM 332 ND1 HIS A 25 -5.334 2.805 -1.883 1.00 0.00 N flip ATOM 333 CD2 HIS A 25 -6.694 1.608 -3.102 1.00 0.00 C flip ATOM 334 CE1 HIS A 25 -5.052 2.980 -3.215 1.00 0.00 C flip ATOM 335 NE2 HIS A 25 -5.886 2.247 -3.930 1.00 0.00 N flip ATOM 0 H HIS A 25 -7.868 -0.002 1.327 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.515 0.119 0.101 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -7.726 0.557 -0.938 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.757 2.152 -0.214 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.484 0.933 -3.397 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.274 3.614 -3.614 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.904 2.185 -4.948 1.00 0.00 H new ATOM 343 N ALA A 26 -5.903 2.976 1.722 1.00 0.00 N ATOM 344 CA ALA A 26 -5.183 4.127 2.252 1.00 0.00 C ATOM 345 C ALA A 26 -4.120 3.694 3.256 1.00 0.00 C ATOM 346 O ALA A 26 -2.976 4.144 3.196 1.00 0.00 O ATOM 347 CB ALA A 26 -6.153 5.106 2.897 1.00 0.00 C ATOM 0 H ALA A 26 -6.894 2.951 1.963 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.681 4.624 1.422 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.601 5.961 3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.873 5.449 2.153 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.681 4.611 3.712 1.00 0.00 H new ATOM 353 N SER A 27 -4.506 2.818 4.179 1.00 0.00 N ATOM 354 CA SER A 27 -3.586 2.328 5.199 1.00 0.00 C ATOM 355 C SER A 27 -2.272 1.872 4.572 1.00 0.00 C ATOM 356 O SER A 27 -1.252 1.759 5.254 1.00 0.00 O ATOM 357 CB SER A 27 -4.222 1.173 5.975 1.00 0.00 C ATOM 358 OG SER A 27 -5.168 1.650 6.916 1.00 0.00 O ATOM 0 H SER A 27 -5.449 2.434 4.241 1.00 0.00 H new ATOM 0 HA SER A 27 -3.375 3.147 5.887 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.709 0.489 5.280 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.446 0.606 6.490 1.00 0.00 H new ATOM 0 HG SER A 27 -5.561 0.892 7.397 1.00 0.00 H new ATOM 364 N LEU A 28 -2.304 1.613 3.270 1.00 0.00 N ATOM 365 CA LEU A 28 -1.116 1.169 2.549 1.00 0.00 C ATOM 366 C LEU A 28 -0.311 2.361 2.040 1.00 0.00 C ATOM 367 O LEU A 28 0.887 2.474 2.302 1.00 0.00 O ATOM 368 CB LEU A 28 -1.512 0.269 1.377 1.00 0.00 C ATOM 369 CG LEU A 28 -0.362 -0.276 0.531 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.458 -1.279 1.327 1.00 0.00 C ATOM 371 CD2 LEU A 28 -0.894 -0.913 -0.745 1.00 0.00 C ATOM 0 H LEU A 28 -3.139 1.703 2.692 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.493 0.601 3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.080 -0.575 1.769 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.182 0.829 0.725 1.00 0.00 H new ATOM 0 HG LEU A 28 0.287 0.556 0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.272 -1.656 0.708 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.870 -0.792 2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.179 -2.109 1.633 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.061 -1.296 -1.335 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.565 -1.733 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.437 -0.167 -1.325 1.00 0.00 H new ATOM 383 N THR A 29 -0.978 3.251 1.312 1.00 0.00 N ATOM 384 CA THR A 29 -0.326 4.436 0.767 1.00 0.00 C ATOM 385 C THR A 29 0.276 5.291 1.876 1.00 0.00 C ATOM 386 O THR A 29 1.394 5.789 1.749 1.00 0.00 O ATOM 387 CB THR A 29 -1.311 5.293 -0.050 1.00 0.00 C ATOM 388 OG1 THR A 29 -0.598 6.065 -1.023 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.104 6.220 0.858 1.00 0.00 C ATOM 0 H THR A 29 -1.970 3.174 1.086 1.00 0.00 H new ATOM 0 HA THR A 29 0.470 4.085 0.110 1.00 0.00 H new ATOM 0 HB THR A 29 -2.007 4.624 -0.556 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.231 6.606 -1.539 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.793 6.815 0.258 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.668 5.628 1.579 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.420 6.882 1.389 1.00 0.00 H new ATOM 397 N GLN A 30 -0.473 5.456 2.962 1.00 0.00 N ATOM 398 CA GLN A 30 -0.011 6.252 4.093 1.00 0.00 C ATOM 399 C GLN A 30 1.325 5.734 4.615 1.00 0.00 C ATOM 400 O GLN A 30 2.215 6.514 4.955 1.00 0.00 O ATOM 401 CB GLN A 30 -1.051 6.234 5.215 1.00 0.00 C ATOM 402 CG GLN A 30 -0.934 5.029 6.134 1.00 0.00 C ATOM 403 CD GLN A 30 -1.805 5.150 7.369 1.00 0.00 C ATOM 404 OE1 GLN A 30 -2.942 4.679 7.389 1.00 0.00 O ATOM 405 NE2 GLN A 30 -1.274 5.785 8.408 1.00 0.00 N ATOM 0 H GLN A 30 -1.401 5.050 3.082 1.00 0.00 H new ATOM 0 HA GLN A 30 0.127 7.277 3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.950 7.143 5.807 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.048 6.249 4.775 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.212 4.130 5.585 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.106 4.908 6.438 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.327 6.160 8.347 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.813 5.898 9.267 1.00 0.00 H new ATOM 414 N HIS A 31 1.459 4.412 4.675 1.00 0.00 N ATOM 415 CA HIS A 31 2.687 3.790 5.155 1.00 0.00 C ATOM 416 C HIS A 31 3.800 3.912 4.118 1.00 0.00 C ATOM 417 O HIS A 31 4.919 4.310 4.440 1.00 0.00 O ATOM 418 CB HIS A 31 2.442 2.317 5.485 1.00 0.00 C ATOM 419 CG HIS A 31 3.667 1.464 5.362 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.631 1.385 6.344 1.00 0.00 N ATOM 421 CD2 HIS A 31 4.080 0.647 4.364 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.586 0.559 5.956 1.00 0.00 C ATOM 423 NE2 HIS A 31 5.275 0.097 4.758 1.00 0.00 N ATOM 0 H HIS A 31 0.732 3.752 4.397 1.00 0.00 H new ATOM 0 HA HIS A 31 2.999 4.311 6.060 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.056 2.240 6.502 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.670 1.928 4.821 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.610 1.886 7.232 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.566 0.463 3.432 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.470 0.305 6.522 1.00 0.00 H new ATOM 431 N GLN A 32 3.483 3.568 2.874 1.00 0.00 N ATOM 432 CA GLN A 32 4.457 3.638 1.791 1.00 0.00 C ATOM 433 C GLN A 32 5.342 4.872 1.934 1.00 0.00 C ATOM 434 O GLN A 32 6.513 4.855 1.555 1.00 0.00 O ATOM 435 CB GLN A 32 3.745 3.661 0.437 1.00 0.00 C ATOM 436 CG GLN A 32 3.370 2.280 -0.076 1.00 0.00 C ATOM 437 CD GLN A 32 2.931 2.297 -1.527 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.617 3.351 -2.081 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.906 1.125 -2.152 1.00 0.00 N ATOM 0 H GLN A 32 2.560 3.238 2.591 1.00 0.00 H new ATOM 0 HA GLN A 32 5.089 2.751 1.846 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.842 4.266 0.521 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.389 4.149 -0.295 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.224 1.611 0.034 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.566 1.874 0.538 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.174 0.276 -1.655 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.618 1.074 -3.129 1.00 0.00 H new ATOM 448 N ARG A 33 4.775 5.940 2.484 1.00 0.00 N ATOM 449 CA ARG A 33 5.512 7.183 2.676 1.00 0.00 C ATOM 450 C ARG A 33 6.867 6.917 3.326 1.00 0.00 C ATOM 451 O ARG A 33 7.892 7.436 2.884 1.00 0.00 O ATOM 452 CB ARG A 33 4.703 8.154 3.538 1.00 0.00 C ATOM 453 CG ARG A 33 3.645 8.921 2.762 1.00 0.00 C ATOM 454 CD ARG A 33 2.840 9.835 3.672 1.00 0.00 C ATOM 455 NE ARG A 33 3.573 11.051 4.014 1.00 0.00 N ATOM 456 CZ ARG A 33 3.040 12.067 4.685 1.00 0.00 C ATOM 457 NH1 ARG A 33 1.777 12.013 5.083 1.00 0.00 N ATOM 458 NH2 ARG A 33 3.772 13.140 4.958 1.00 0.00 N ATOM 0 H ARG A 33 3.807 5.970 2.805 1.00 0.00 H new ATOM 0 HA ARG A 33 5.679 7.631 1.697 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.220 7.598 4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.384 8.864 4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.123 9.512 1.981 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.976 8.218 2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.904 10.102 3.181 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.580 9.300 4.585 1.00 0.00 H new ATOM 0 HE ARG A 33 4.547 11.125 3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.211 11.190 4.875 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.371 12.794 5.598 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.744 13.185 4.653 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.362 13.919 5.473 1.00 0.00 H new ATOM 472 N VAL A 34 6.863 6.105 4.378 1.00 0.00 N ATOM 473 CA VAL A 34 8.091 5.769 5.089 1.00 0.00 C ATOM 474 C VAL A 34 9.221 5.453 4.115 1.00 0.00 C ATOM 475 O VAL A 34 10.370 5.834 4.336 1.00 0.00 O ATOM 476 CB VAL A 34 7.885 4.565 6.027 1.00 0.00 C ATOM 477 CG1 VAL A 34 6.801 4.866 7.051 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.543 3.318 5.226 1.00 0.00 C ATOM 0 H VAL A 34 6.023 5.668 4.757 1.00 0.00 H new ATOM 0 HA VAL A 34 8.361 6.641 5.684 1.00 0.00 H new ATOM 0 HB VAL A 34 8.816 4.380 6.563 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.669 4.004 7.705 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.093 5.732 7.646 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.864 5.078 6.537 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.401 2.477 5.905 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.626 3.488 4.662 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.357 3.094 4.536 1.00 0.00 H new ATOM 488 N HIS A 35 8.886 4.753 3.036 1.00 0.00 N ATOM 489 CA HIS A 35 9.872 4.385 2.026 1.00 0.00 C ATOM 490 C HIS A 35 10.011 5.484 0.977 1.00 0.00 C ATOM 491 O HIS A 35 10.192 5.205 -0.208 1.00 0.00 O ATOM 492 CB HIS A 35 9.480 3.069 1.354 1.00 0.00 C ATOM 493 CG HIS A 35 9.040 2.012 2.320 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.822 1.579 3.370 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.890 1.301 2.390 1.00 0.00 C ATOM 496 CE1 HIS A 35 9.173 0.646 4.044 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.998 0.459 3.470 1.00 0.00 N ATOM 0 H HIS A 35 7.939 4.429 2.838 1.00 0.00 H new ATOM 0 HA HIS A 35 10.834 4.257 2.523 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.675 3.259 0.644 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.329 2.696 0.781 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.045 1.381 1.722 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.541 0.125 4.916 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.286 -0.203 3.779 1.00 0.00 H new