USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 171 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 12 CYS SG : rot -139:sc= -1.36 USER MOD Set 1.2: A 15 CYS SG : rot -117:sc= 0.703 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.242 K(o=-9,f=-12) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -8.08! C(o=-9!,f=-10!) USER MOD Single : A 10 MET CE :methyl -163:sc= -2.19 (180deg=-4.37!) USER MOD Single : A 11 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.531) USER MOD Single : A 14 TYR OH : rot 30:sc= -0.316 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 100 N MET A 10 -7.442 -7.324 -4.280 1.00 0.00 N ATOM 101 CA MET A 10 -6.273 -6.973 -5.079 1.00 0.00 C ATOM 102 C MET A 10 -5.017 -6.928 -4.214 1.00 0.00 C ATOM 103 O MET A 10 -5.086 -7.074 -2.993 1.00 0.00 O ATOM 104 CB MET A 10 -6.484 -5.621 -5.762 1.00 0.00 C ATOM 105 CG MET A 10 -6.210 -4.432 -4.856 1.00 0.00 C ATOM 106 SD MET A 10 -4.476 -3.940 -4.861 1.00 0.00 S ATOM 107 CE MET A 10 -4.170 -3.760 -3.105 1.00 0.00 C ATOM 0 HA MET A 10 -6.141 -7.741 -5.841 1.00 0.00 H new ATOM 0 HB2 MET A 10 -5.834 -5.559 -6.635 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.511 -5.562 -6.124 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.824 -3.589 -5.174 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.511 -4.679 -3.838 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.260 -3.181 -2.952 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.011 -3.245 -2.640 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.053 -4.745 -2.653 1.00 0.00 H new ATOM 117 N LYS A 11 -3.871 -6.726 -4.854 1.00 0.00 N ATOM 118 CA LYS A 11 -2.599 -6.661 -4.145 1.00 0.00 C ATOM 119 C LYS A 11 -1.868 -5.359 -4.455 1.00 0.00 C ATOM 120 O LYS A 11 -1.885 -4.881 -5.590 1.00 0.00 O ATOM 121 CB LYS A 11 -1.719 -7.855 -4.522 1.00 0.00 C ATOM 122 CG LYS A 11 -0.762 -8.278 -3.421 1.00 0.00 C ATOM 123 CD LYS A 11 0.568 -7.551 -3.529 1.00 0.00 C ATOM 124 CE LYS A 11 1.555 -8.320 -4.394 1.00 0.00 C ATOM 125 NZ LYS A 11 2.188 -9.443 -3.648 1.00 0.00 N ATOM 0 H LYS A 11 -3.797 -6.604 -5.864 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.807 -6.694 -3.075 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.358 -8.699 -4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.145 -7.605 -5.414 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.211 -8.074 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.595 -9.354 -3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.408 -6.559 -3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.988 -7.410 -2.533 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.041 -8.711 -5.272 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.328 -7.641 -4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.214 -9.439 -3.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.007 -9.329 -2.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.786 -10.346 -3.973 1.00 0.00 H new ATOM 139 N CYS A 12 -1.226 -4.790 -3.441 1.00 0.00 N ATOM 140 CA CYS A 12 -0.488 -3.543 -3.606 1.00 0.00 C ATOM 141 C CYS A 12 0.770 -3.762 -4.442 1.00 0.00 C ATOM 142 O CYS A 12 1.529 -4.709 -4.231 1.00 0.00 O ATOM 143 CB CYS A 12 -0.111 -2.965 -2.240 1.00 0.00 C ATOM 144 SG CYS A 12 0.163 -1.164 -2.246 1.00 0.00 S ATOM 0 H CYS A 12 -1.202 -5.172 -2.496 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.132 -2.835 -4.128 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.902 -3.199 -1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.794 -3.458 -1.886 1.00 0.00 H new ATOM 0 HG CYS A 12 1.196 -0.880 -1.509 1.00 0.00 H new ATOM 149 N PRO A 13 0.998 -2.866 -5.414 1.00 0.00 N ATOM 150 CA PRO A 13 2.163 -2.939 -6.300 1.00 0.00 C ATOM 151 C PRO A 13 3.466 -2.627 -5.572 1.00 0.00 C ATOM 152 O PRO A 13 4.550 -2.730 -6.148 1.00 0.00 O ATOM 153 CB PRO A 13 1.872 -1.871 -7.357 1.00 0.00 C ATOM 154 CG PRO A 13 0.966 -0.903 -6.678 1.00 0.00 C ATOM 155 CD PRO A 13 0.136 -1.713 -5.721 1.00 0.00 C ATOM 0 HA PRO A 13 2.300 -3.939 -6.711 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.789 -1.386 -7.693 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.399 -2.305 -8.238 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.537 -0.139 -6.150 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.335 -0.386 -7.401 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.111 -1.146 -4.824 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.807 -2.024 -6.171 1.00 0.00 H new ATOM 163 N TYR A 14 3.353 -2.246 -4.305 1.00 0.00 N ATOM 164 CA TYR A 14 4.523 -1.916 -3.499 1.00 0.00 C ATOM 165 C TYR A 14 4.689 -2.906 -2.350 1.00 0.00 C ATOM 166 O TYR A 14 5.667 -3.651 -2.293 1.00 0.00 O ATOM 167 CB TYR A 14 4.405 -0.494 -2.949 1.00 0.00 C ATOM 168 CG TYR A 14 4.508 0.577 -4.012 1.00 0.00 C ATOM 169 CD1 TYR A 14 3.375 1.042 -4.669 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.737 1.122 -4.361 1.00 0.00 C ATOM 171 CE1 TYR A 14 3.464 2.020 -5.641 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.835 2.101 -5.331 1.00 0.00 C ATOM 173 CZ TYR A 14 4.696 2.546 -5.968 1.00 0.00 C ATOM 174 OH TYR A 14 4.789 3.520 -6.936 1.00 0.00 O ATOM 0 H TYR A 14 2.464 -2.158 -3.813 1.00 0.00 H new ATOM 0 HA TYR A 14 5.403 -1.979 -4.139 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.451 -0.391 -2.433 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.187 -0.334 -2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.409 0.632 -4.415 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.632 0.774 -3.866 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.574 2.370 -6.142 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.798 2.515 -5.589 1.00 0.00 H new ATOM 0 HH TYR A 14 3.964 4.049 -6.948 1.00 0.00 H new ATOM 184 N CYS A 15 3.725 -2.907 -1.435 1.00 0.00 N ATOM 185 CA CYS A 15 3.761 -3.804 -0.286 1.00 0.00 C ATOM 186 C CYS A 15 2.879 -5.026 -0.523 1.00 0.00 C ATOM 187 O CYS A 15 2.174 -5.111 -1.528 1.00 0.00 O ATOM 188 CB CYS A 15 3.305 -3.068 0.975 1.00 0.00 C ATOM 189 SG CYS A 15 1.520 -2.709 1.022 1.00 0.00 S ATOM 0 H CYS A 15 2.909 -2.296 -1.467 1.00 0.00 H new ATOM 0 HA CYS A 15 4.789 -4.141 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.567 -3.667 1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.855 -2.131 1.055 1.00 0.00 H new ATOM 0 HG CYS A 15 1.337 -1.422 1.041 1.00 0.00 H new ATOM 194 N ASP A 16 2.924 -5.970 0.411 1.00 0.00 N ATOM 195 CA ASP A 16 2.129 -7.188 0.306 1.00 0.00 C ATOM 196 C ASP A 16 0.939 -7.144 1.260 1.00 0.00 C ATOM 197 O ASP A 16 0.970 -7.742 2.335 1.00 0.00 O ATOM 198 CB ASP A 16 2.993 -8.414 0.605 1.00 0.00 C ATOM 199 CG ASP A 16 3.755 -8.897 -0.614 1.00 0.00 C ATOM 200 OD1 ASP A 16 4.453 -8.073 -1.242 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.655 -10.098 -0.939 1.00 0.00 O ATOM 0 H ASP A 16 3.503 -5.915 1.249 1.00 0.00 H new ATOM 0 HA ASP A 16 1.752 -7.259 -0.714 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.699 -8.172 1.399 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.359 -9.219 0.976 1.00 0.00 H new ATOM 206 N PHE A 17 -0.108 -6.431 0.859 1.00 0.00 N ATOM 207 CA PHE A 17 -1.307 -6.306 1.679 1.00 0.00 C ATOM 208 C PHE A 17 -2.538 -6.066 0.809 1.00 0.00 C ATOM 209 O PHE A 17 -2.667 -5.020 0.173 1.00 0.00 O ATOM 210 CB PHE A 17 -1.148 -5.164 2.684 1.00 0.00 C ATOM 211 CG PHE A 17 -2.272 -5.076 3.676 1.00 0.00 C ATOM 212 CD1 PHE A 17 -3.549 -4.729 3.266 1.00 0.00 C ATOM 213 CD2 PHE A 17 -2.052 -5.342 5.018 1.00 0.00 C ATOM 214 CE1 PHE A 17 -4.586 -4.647 4.177 1.00 0.00 C ATOM 215 CE2 PHE A 17 -3.085 -5.262 5.933 1.00 0.00 C ATOM 216 CZ PHE A 17 -4.353 -4.915 5.512 1.00 0.00 C ATOM 0 H PHE A 17 -0.150 -5.931 -0.029 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.444 -7.241 2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.209 -5.293 3.222 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.078 -4.221 2.142 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.737 -4.520 2.223 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.062 -5.615 5.353 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.577 -4.374 3.845 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.900 -5.471 6.976 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.162 -4.853 6.225 1.00 0.00 H new ATOM 226 N TYR A 18 -3.439 -7.042 0.787 1.00 0.00 N ATOM 227 CA TYR A 18 -4.658 -6.938 -0.006 1.00 0.00 C ATOM 228 C TYR A 18 -5.657 -5.992 0.652 1.00 0.00 C ATOM 229 O TYR A 18 -6.012 -6.158 1.819 1.00 0.00 O ATOM 230 CB TYR A 18 -5.291 -8.319 -0.189 1.00 0.00 C ATOM 231 CG TYR A 18 -4.671 -9.125 -1.308 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.328 -9.481 -1.273 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.428 -9.530 -2.401 1.00 0.00 C ATOM 234 CE1 TYR A 18 -2.758 -10.217 -2.294 1.00 0.00 C ATOM 235 CE2 TYR A 18 -4.866 -10.268 -3.425 1.00 0.00 C ATOM 236 CZ TYR A 18 -3.531 -10.609 -3.367 1.00 0.00 C ATOM 237 OH TYR A 18 -2.967 -11.342 -4.386 1.00 0.00 O ATOM 0 H TYR A 18 -3.348 -7.914 1.309 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.392 -6.534 -0.983 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.201 -8.877 0.743 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -6.356 -8.198 -0.386 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.720 -9.177 -0.434 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.473 -9.263 -2.451 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.712 -10.484 -2.252 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.469 -10.576 -4.266 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.647 -11.537 -5.064 1.00 0.00 H new ATOM 247 N PHE A 19 -6.108 -4.998 -0.107 1.00 0.00 N ATOM 248 CA PHE A 19 -7.066 -4.023 0.401 1.00 0.00 C ATOM 249 C PHE A 19 -8.425 -4.194 -0.273 1.00 0.00 C ATOM 250 O PHE A 19 -8.598 -5.057 -1.133 1.00 0.00 O ATOM 251 CB PHE A 19 -6.548 -2.601 0.175 1.00 0.00 C ATOM 252 CG PHE A 19 -5.412 -2.226 1.083 1.00 0.00 C ATOM 253 CD1 PHE A 19 -5.657 -1.715 2.347 1.00 0.00 C ATOM 254 CD2 PHE A 19 -4.098 -2.386 0.672 1.00 0.00 C ATOM 255 CE1 PHE A 19 -4.613 -1.368 3.184 1.00 0.00 C ATOM 256 CE2 PHE A 19 -3.050 -2.042 1.505 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.308 -1.533 2.763 1.00 0.00 C ATOM 0 H PHE A 19 -5.825 -4.847 -1.075 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.186 -4.193 1.471 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.223 -2.502 -0.861 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.367 -1.897 0.321 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.675 -1.586 2.682 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.891 -2.784 -0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.818 -0.968 4.166 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.031 -2.171 1.173 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.491 -1.265 3.416 1.00 0.00 H new ATOM 338 N ASP A 25 -9.130 3.432 0.188 1.00 0.00 N ATOM 339 CA ASP A 25 -7.996 3.491 1.104 1.00 0.00 C ATOM 340 C ASP A 25 -6.706 3.087 0.397 1.00 0.00 C ATOM 341 O ASP A 25 -5.621 3.556 0.747 1.00 0.00 O ATOM 342 CB ASP A 25 -8.239 2.581 2.309 1.00 0.00 C ATOM 343 CG ASP A 25 -9.623 2.761 2.900 1.00 0.00 C ATOM 344 OD1 ASP A 25 -10.065 3.921 3.036 1.00 0.00 O ATOM 345 OD2 ASP A 25 -10.265 1.741 3.226 1.00 0.00 O ATOM 0 HA ASP A 25 -7.893 4.519 1.451 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.108 1.542 2.008 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.491 2.788 3.074 1.00 0.00 H new ATOM 350 N LEU A 26 -6.829 2.215 -0.597 1.00 0.00 N ATOM 351 CA LEU A 26 -5.673 1.747 -1.352 1.00 0.00 C ATOM 352 C LEU A 26 -5.138 2.845 -2.266 1.00 0.00 C ATOM 353 O LEU A 26 -3.927 3.032 -2.384 1.00 0.00 O ATOM 354 CB LEU A 26 -6.044 0.515 -2.180 1.00 0.00 C ATOM 355 CG LEU A 26 -5.102 0.174 -3.335 1.00 0.00 C ATOM 356 CD1 LEU A 26 -3.799 -0.408 -2.808 1.00 0.00 C ATOM 357 CD2 LEU A 26 -5.770 -0.796 -4.299 1.00 0.00 C ATOM 0 H LEU A 26 -7.719 1.818 -0.899 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.891 1.478 -0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.094 -0.345 -1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.045 0.662 -2.585 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.873 1.093 -3.875 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.141 -0.644 -3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.312 0.319 -2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.008 -1.316 -2.243 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.085 -1.028 -5.115 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.029 -1.714 -3.771 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.675 -0.342 -4.703 1.00 0.00 H new ATOM 369 N GLN A 27 -6.049 3.569 -2.908 1.00 0.00 N ATOM 370 CA GLN A 27 -5.668 4.650 -3.810 1.00 0.00 C ATOM 371 C GLN A 27 -4.721 5.626 -3.120 1.00 0.00 C ATOM 372 O GLN A 27 -3.736 6.071 -3.709 1.00 0.00 O ATOM 373 CB GLN A 27 -6.912 5.391 -4.305 1.00 0.00 C ATOM 374 CG GLN A 27 -7.667 6.117 -3.204 1.00 0.00 C ATOM 375 CD GLN A 27 -8.798 6.972 -3.738 1.00 0.00 C ATOM 376 OE1 GLN A 27 -9.973 6.660 -3.543 1.00 0.00 O ATOM 377 NE2 GLN A 27 -8.450 8.060 -4.416 1.00 0.00 N ATOM 0 H GLN A 27 -7.055 3.427 -2.821 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.150 4.212 -4.664 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.616 6.112 -5.067 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.583 4.678 -4.784 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.069 5.387 -2.502 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.973 6.746 -2.647 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.464 8.281 -4.554 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.169 8.674 -4.798 1.00 0.00 H new ATOM 386 N ARG A 28 -5.027 5.955 -1.869 1.00 0.00 N ATOM 387 CA ARG A 28 -4.204 6.881 -1.100 1.00 0.00 C ATOM 388 C ARG A 28 -2.977 6.173 -0.532 1.00 0.00 C ATOM 389 O ARG A 28 -1.886 6.742 -0.483 1.00 0.00 O ATOM 390 CB ARG A 28 -5.020 7.500 0.036 1.00 0.00 C ATOM 391 CG ARG A 28 -5.436 6.500 1.102 1.00 0.00 C ATOM 392 CD ARG A 28 -6.163 7.182 2.251 1.00 0.00 C ATOM 393 NE ARG A 28 -6.807 6.218 3.139 1.00 0.00 N ATOM 394 CZ ARG A 28 -6.146 5.465 4.011 1.00 0.00 C ATOM 395 NH1 ARG A 28 -4.828 5.564 4.112 1.00 0.00 N ATOM 396 NH2 ARG A 28 -6.803 4.611 4.785 1.00 0.00 N ATOM 0 H ARG A 28 -5.838 5.594 -1.367 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.869 7.673 -1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.435 8.293 0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.913 7.966 -0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.083 5.742 0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.554 5.984 1.483 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.456 7.784 2.821 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.913 7.864 1.851 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.821 6.117 3.087 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.319 6.220 3.519 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.323 4.985 4.782 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.817 4.532 4.711 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.294 4.033 5.454 1.00 0.00 H new ATOM 410 N HIS A 29 -3.164 4.929 -0.101 1.00 0.00 N ATOM 411 CA HIS A 29 -2.073 4.144 0.464 1.00 0.00 C ATOM 412 C HIS A 29 -0.935 3.991 -0.542 1.00 0.00 C ATOM 413 O HIS A 29 0.239 4.072 -0.182 1.00 0.00 O ATOM 414 CB HIS A 29 -2.577 2.766 0.894 1.00 0.00 C ATOM 415 CG HIS A 29 -1.480 1.784 1.165 1.00 0.00 C ATOM 416 ND1 HIS A 29 -1.073 1.442 2.437 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.704 1.067 0.318 1.00 0.00 C ATOM 418 CE1 HIS A 29 -0.093 0.559 2.361 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.150 0.314 1.086 1.00 0.00 N ATOM 0 H HIS A 29 -4.061 4.444 -0.132 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.693 4.673 1.338 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.186 2.875 1.792 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.226 2.367 0.115 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.467 1.813 3.302 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.748 1.084 -0.761 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.422 0.113 3.199 1.00 0.00 H new ATOM 427 N ILE A 30 -1.293 3.769 -1.802 1.00 0.00 N ATOM 428 CA ILE A 30 -0.302 3.605 -2.859 1.00 0.00 C ATOM 429 C ILE A 30 0.521 4.876 -3.042 1.00 0.00 C ATOM 430 O ILE A 30 1.744 4.861 -2.899 1.00 0.00 O ATOM 431 CB ILE A 30 -0.965 3.238 -4.200 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.569 1.835 -4.127 1.00 0.00 C ATOM 433 CG2 ILE A 30 0.047 3.327 -5.333 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.104 1.338 -5.452 1.00 0.00 C ATOM 0 H ILE A 30 -2.261 3.699 -2.116 1.00 0.00 H new ATOM 0 HA ILE A 30 0.355 2.791 -2.553 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.767 3.949 -4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.811 1.140 -3.767 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.376 1.833 -3.395 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.436 3.065 -6.274 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.435 4.344 -5.395 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.868 2.636 -5.142 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.517 0.337 -5.325 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -2.885 2.011 -5.804 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.295 1.307 -6.182 1.00 0.00 H new ATOM 446 N TRP A 31 -0.157 5.973 -3.358 1.00 0.00 N ATOM 447 CA TRP A 31 0.511 7.253 -3.559 1.00 0.00 C ATOM 448 C TRP A 31 1.592 7.475 -2.507 1.00 0.00 C ATOM 449 O TRP A 31 2.659 8.011 -2.803 1.00 0.00 O ATOM 450 CB TRP A 31 -0.505 8.396 -3.512 1.00 0.00 C ATOM 451 CG TRP A 31 -1.126 8.694 -4.844 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.505 8.672 -6.060 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.487 9.060 -5.092 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.400 9.002 -7.050 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.622 9.244 -6.482 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.606 9.248 -4.276 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.831 9.608 -7.070 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.804 9.610 -4.861 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.909 9.786 -6.247 1.00 0.00 C ATOM 0 H TRP A 31 -1.169 6.002 -3.481 1.00 0.00 H new ATOM 0 HA TRP A 31 0.984 7.236 -4.541 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.292 8.144 -2.801 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.013 9.295 -3.139 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.535 8.431 -6.220 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.188 9.058 -8.046 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.535 9.113 -3.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.914 9.745 -8.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.674 9.760 -4.239 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.860 10.068 -6.674 1.00 0.00 H new ATOM 470 N ALA A 32 1.309 7.058 -1.277 1.00 0.00 N ATOM 471 CA ALA A 32 2.258 7.209 -0.182 1.00 0.00 C ATOM 472 C ALA A 32 3.588 6.539 -0.511 1.00 0.00 C ATOM 473 O ALA A 32 4.649 7.150 -0.390 1.00 0.00 O ATOM 474 CB ALA A 32 1.678 6.633 1.102 1.00 0.00 C ATOM 0 H ALA A 32 0.430 6.613 -1.015 1.00 0.00 H new ATOM 0 HA ALA A 32 2.443 8.274 -0.039 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.398 6.752 1.912 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.757 7.160 1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.463 5.574 0.961 1.00 0.00 H new ATOM 480 N HIS A 33 3.522 5.278 -0.928 1.00 0.00 N ATOM 481 CA HIS A 33 4.722 4.525 -1.274 1.00 0.00 C ATOM 482 C HIS A 33 5.725 5.409 -2.010 1.00 0.00 C ATOM 483 O HIS A 33 6.905 5.445 -1.662 1.00 0.00 O ATOM 484 CB HIS A 33 4.359 3.317 -2.139 1.00 0.00 C ATOM 485 CG HIS A 33 3.962 2.110 -1.346 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.851 1.390 -0.575 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.763 1.498 -1.205 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.216 0.387 0.004 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.947 0.430 -0.362 1.00 0.00 N ATOM 0 H HIS A 33 2.651 4.757 -1.034 1.00 0.00 H new ATOM 0 HA HIS A 33 5.182 4.176 -0.349 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.540 3.590 -2.804 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.211 3.063 -2.770 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.844 1.599 -0.469 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.834 1.795 -1.669 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.659 -0.344 0.664 1.00 0.00 H new ATOM 497 N GLU A 34 5.247 6.118 -3.027 1.00 0.00 N ATOM 498 CA GLU A 34 6.103 7.000 -3.812 1.00 0.00 C ATOM 499 C GLU A 34 6.585 8.179 -2.972 1.00 0.00 C ATOM 500 O GLU A 34 7.786 8.394 -2.815 1.00 0.00 O ATOM 501 CB GLU A 34 5.354 7.510 -5.045 1.00 0.00 C ATOM 502 CG GLU A 34 5.044 6.424 -6.061 1.00 0.00 C ATOM 503 CD GLU A 34 6.186 6.187 -7.030 1.00 0.00 C ATOM 504 OE1 GLU A 34 7.345 6.103 -6.572 1.00 0.00 O ATOM 505 OE2 GLU A 34 5.921 6.086 -8.246 1.00 0.00 O ATOM 0 H GLU A 34 4.272 6.099 -3.327 1.00 0.00 H new ATOM 0 HA GLU A 34 6.972 6.427 -4.135 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.421 7.975 -4.726 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.949 8.286 -5.526 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.819 5.495 -5.537 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.150 6.699 -6.620 1.00 0.00 H new ATOM 512 N GLY A 35 5.637 8.941 -2.434 1.00 0.00 N ATOM 513 CA GLY A 35 5.984 10.090 -1.617 1.00 0.00 C ATOM 514 C GLY A 35 5.028 11.250 -1.813 1.00 0.00 C ATOM 515 O GLY A 35 5.427 12.323 -2.267 1.00 0.00 O ATOM 0 H GLY A 35 4.636 8.783 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.986 9.798 -0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.996 10.412 -1.860 1.00 0.00 H new ATOM 519 N VAL A 36 3.762 11.036 -1.472 1.00 0.00 N ATOM 520 CA VAL A 36 2.746 12.072 -1.614 1.00 0.00 C ATOM 521 C VAL A 36 2.020 12.315 -0.295 1.00 0.00 C ATOM 522 O VAL A 36 1.669 11.372 0.416 1.00 0.00 O ATOM 523 CB VAL A 36 1.713 11.702 -2.695 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.635 12.771 -2.792 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.398 11.501 -4.038 1.00 0.00 C ATOM 0 H VAL A 36 3.415 10.154 -1.095 1.00 0.00 H new ATOM 0 HA VAL A 36 3.264 12.983 -1.914 1.00 0.00 H new ATOM 0 HB VAL A 36 1.236 10.764 -2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.086 12.492 -3.561 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.125 12.862 -1.833 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.092 13.726 -3.052 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.654 11.240 -4.791 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.903 12.422 -4.331 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.129 10.697 -3.957 1.00 0.00 H new