USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 11 LYS NZ :NH3+ -174:sc= 1.53 (180deg=1.17) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.276 USER MOD Set 2.1: A 12 CYS SG : rot 141:sc= 1.95 USER MOD Set 2.2: A 15 CYS SG : rot -48:sc= 1.21 USER MOD Set 2.3: A 29 HIS : no HE2:sc= 0.725 K(o=3.8,f=-2.7) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -0.0875 K(o=3.8,f=-2.3!) USER MOD Single : A 10 MET CE :methyl -160:sc= -0.723 (180deg=-2.76) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.392 -5.609 -3.623 1.00 0.00 N ATOM 103 CA MET A 10 -2.254 -4.992 -4.319 1.00 0.00 C ATOM 104 C MET A 10 -0.967 -5.135 -3.489 1.00 0.00 C ATOM 105 O MET A 10 -1.053 -5.253 -2.263 1.00 0.00 O ATOM 106 CB MET A 10 -2.612 -3.535 -4.665 1.00 0.00 C ATOM 107 CG MET A 10 -2.225 -2.480 -3.619 1.00 0.00 C ATOM 108 SD MET A 10 -0.509 -1.887 -3.714 1.00 0.00 S ATOM 109 CE MET A 10 0.034 -2.168 -2.007 1.00 0.00 C ATOM 0 HA MET A 10 -2.052 -5.508 -5.258 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.129 -3.277 -5.608 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.688 -3.476 -4.831 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.894 -1.626 -3.724 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.394 -2.897 -2.626 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.909 -1.553 -1.798 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.770 -1.901 -1.321 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.289 -3.219 -1.875 1.00 0.00 H new ATOM 119 N LYS A 11 0.214 -5.083 -4.127 1.00 0.00 N ATOM 120 CA LYS A 11 1.532 -5.109 -3.457 1.00 0.00 C ATOM 121 C LYS A 11 2.333 -3.815 -3.677 1.00 0.00 C ATOM 122 O LYS A 11 2.364 -3.286 -4.790 1.00 0.00 O ATOM 123 CB LYS A 11 2.308 -6.356 -3.904 1.00 0.00 C ATOM 124 CG LYS A 11 3.470 -6.644 -2.942 1.00 0.00 C ATOM 125 CD LYS A 11 4.160 -7.973 -3.264 1.00 0.00 C ATOM 126 CE LYS A 11 5.121 -8.287 -2.116 1.00 0.00 C ATOM 127 NZ LYS A 11 5.538 -9.708 -2.089 1.00 0.00 N ATOM 0 H LYS A 11 0.284 -5.020 -5.143 1.00 0.00 H new ATOM 0 HA LYS A 11 1.368 -5.166 -2.381 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.637 -7.215 -3.940 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.692 -6.209 -4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.197 -5.834 -2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.097 -6.667 -1.918 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.424 -8.769 -3.375 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.701 -7.905 -4.208 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.005 -7.655 -2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.643 -8.035 -1.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.105 -9.887 -1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.695 -10.317 -2.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.107 -9.919 -2.934 1.00 0.00 H new ATOM 141 N CYS A 12 2.986 -3.327 -2.618 1.00 0.00 N ATOM 142 CA CYS A 12 3.693 -2.042 -2.563 1.00 0.00 C ATOM 143 C CYS A 12 4.785 -1.918 -3.653 1.00 0.00 C ATOM 144 O CYS A 12 5.518 -2.882 -3.909 1.00 0.00 O ATOM 145 CB CYS A 12 4.264 -1.926 -1.140 1.00 0.00 C ATOM 146 SG CYS A 12 5.290 -0.439 -0.883 1.00 0.00 S ATOM 0 H CYS A 12 3.039 -3.838 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 12 3.012 -1.218 -2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.440 -1.916 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.862 -2.811 -0.924 1.00 0.00 H new ATOM 0 HG CYS A 12 5.056 0.051 0.298 1.00 0.00 H new ATOM 151 N PRO A 13 4.923 -0.739 -4.296 1.00 0.00 N ATOM 152 CA PRO A 13 5.954 -0.503 -5.305 1.00 0.00 C ATOM 153 C PRO A 13 7.380 -0.395 -4.722 1.00 0.00 C ATOM 154 O PRO A 13 8.335 -0.290 -5.498 1.00 0.00 O ATOM 155 CB PRO A 13 5.506 0.747 -6.073 1.00 0.00 C ATOM 156 CG PRO A 13 4.568 1.481 -5.117 1.00 0.00 C ATOM 157 CD PRO A 13 4.021 0.401 -4.197 1.00 0.00 C ATOM 0 HA PRO A 13 6.041 -1.358 -5.975 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.358 1.369 -6.346 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.997 0.480 -6.999 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.100 2.248 -4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.766 1.982 -5.658 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.966 0.761 -3.170 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.010 0.120 -4.491 1.00 0.00 H new ATOM 165 N TYR A 14 7.551 -0.449 -3.391 1.00 0.00 N ATOM 166 CA TYR A 14 8.857 -0.338 -2.709 1.00 0.00 C ATOM 167 C TYR A 14 9.182 -1.480 -1.728 1.00 0.00 C ATOM 168 O TYR A 14 10.367 -1.761 -1.523 1.00 0.00 O ATOM 169 CB TYR A 14 8.929 0.999 -1.960 1.00 0.00 C ATOM 170 CG TYR A 14 8.888 2.230 -2.844 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.648 2.750 -3.256 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.086 2.853 -3.248 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.606 3.867 -4.113 1.00 0.00 C ATOM 174 CE2 TYR A 14 10.045 3.987 -4.083 1.00 0.00 C ATOM 175 CZ TYR A 14 8.802 4.488 -4.530 1.00 0.00 C ATOM 176 OH TYR A 14 8.750 5.556 -5.371 1.00 0.00 O ATOM 0 H TYR A 14 6.772 -0.573 -2.744 1.00 0.00 H new ATOM 0 HA TYR A 14 9.604 -0.403 -3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.099 1.049 -1.255 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.848 1.021 -1.374 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.730 2.294 -2.916 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.036 2.461 -2.917 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.655 4.249 -4.452 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.962 4.473 -4.381 1.00 0.00 H new ATOM 0 HH TYR A 14 9.660 5.868 -5.561 1.00 0.00 H new ATOM 186 N CYS A 15 8.181 -2.130 -1.116 1.00 0.00 N ATOM 187 CA CYS A 15 8.380 -3.191 -0.113 1.00 0.00 C ATOM 188 C CYS A 15 7.443 -4.411 -0.278 1.00 0.00 C ATOM 189 O CYS A 15 6.739 -4.564 -1.278 1.00 0.00 O ATOM 190 CB CYS A 15 8.360 -2.565 1.299 1.00 0.00 C ATOM 191 SG CYS A 15 6.680 -2.200 1.880 1.00 0.00 S ATOM 0 H CYS A 15 7.198 -1.933 -1.305 1.00 0.00 H new ATOM 0 HA CYS A 15 9.364 -3.631 -0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.843 -3.246 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.946 -1.646 1.293 1.00 0.00 H new ATOM 0 HG CYS A 15 6.029 -1.563 0.952 1.00 0.00 H new ATOM 196 N ASP A 16 7.485 -5.324 0.695 1.00 0.00 N ATOM 197 CA ASP A 16 6.764 -6.603 0.688 1.00 0.00 C ATOM 198 C ASP A 16 5.287 -6.497 1.138 1.00 0.00 C ATOM 199 O ASP A 16 4.567 -7.496 1.123 1.00 0.00 O ATOM 200 CB ASP A 16 7.563 -7.603 1.542 1.00 0.00 C ATOM 201 CG ASP A 16 7.105 -9.063 1.364 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.090 -9.554 0.208 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.812 -9.739 2.381 1.00 0.00 O ATOM 0 H ASP A 16 8.041 -5.190 1.540 1.00 0.00 H new ATOM 0 HA ASP A 16 6.696 -6.954 -0.342 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.619 -7.527 1.284 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.471 -7.327 2.592 1.00 0.00 H new ATOM 208 N PHE A 17 4.821 -5.314 1.556 1.00 0.00 N ATOM 209 CA PHE A 17 3.502 -5.124 2.180 1.00 0.00 C ATOM 210 C PHE A 17 2.336 -4.987 1.173 1.00 0.00 C ATOM 211 O PHE A 17 2.525 -4.567 0.027 1.00 0.00 O ATOM 212 CB PHE A 17 3.578 -3.940 3.158 1.00 0.00 C ATOM 213 CG PHE A 17 2.583 -4.014 4.302 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.895 -4.756 5.458 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.346 -3.351 4.217 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.977 -4.828 6.521 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.427 -3.423 5.279 1.00 0.00 C ATOM 218 CZ PHE A 17 0.742 -4.161 6.431 1.00 0.00 C ATOM 0 H PHE A 17 5.355 -4.449 1.470 1.00 0.00 H new ATOM 0 HA PHE A 17 3.262 -6.035 2.728 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.586 -3.888 3.570 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.411 -3.015 2.605 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.842 -5.271 5.528 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.100 -2.784 3.332 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.220 -5.396 7.407 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.521 -2.911 5.208 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.037 -4.216 7.247 1.00 0.00 H new ATOM 228 N TYR A 18 1.114 -5.317 1.617 1.00 0.00 N ATOM 229 CA TYR A 18 -0.117 -5.329 0.810 1.00 0.00 C ATOM 230 C TYR A 18 -1.203 -4.358 1.313 1.00 0.00 C ATOM 231 O TYR A 18 -1.344 -4.146 2.519 1.00 0.00 O ATOM 232 CB TYR A 18 -0.698 -6.753 0.763 1.00 0.00 C ATOM 233 CG TYR A 18 0.196 -7.790 0.114 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.234 -8.388 0.854 1.00 0.00 C ATOM 235 CD2 TYR A 18 -0.013 -8.166 -1.225 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.071 -9.342 0.252 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.816 -9.129 -1.829 1.00 0.00 C ATOM 238 CZ TYR A 18 1.860 -9.728 -1.088 1.00 0.00 C ATOM 239 OH TYR A 18 2.663 -10.672 -1.657 1.00 0.00 O ATOM 0 H TYR A 18 0.949 -5.594 2.585 1.00 0.00 H new ATOM 0 HA TYR A 18 0.173 -4.990 -0.185 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.919 -7.072 1.781 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.646 -6.725 0.225 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.387 -8.112 1.887 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.813 -7.714 -1.792 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.879 -9.782 0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.655 -9.411 -2.859 1.00 0.00 H new ATOM 0 HH TYR A 18 2.383 -10.824 -2.584 1.00 0.00 H new ATOM 352 N LEU A 26 -2.500 3.543 1.525 1.00 0.00 N ATOM 353 CA LEU A 26 -1.422 3.173 0.599 1.00 0.00 C ATOM 354 C LEU A 26 -0.705 4.412 0.042 1.00 0.00 C ATOM 355 O LEU A 26 0.520 4.415 -0.053 1.00 0.00 O ATOM 356 CB LEU A 26 -1.998 2.320 -0.545 1.00 0.00 C ATOM 357 CG LEU A 26 -0.992 1.982 -1.662 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.193 1.166 -1.146 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.704 1.198 -2.758 1.00 0.00 C ATOM 0 HA LEU A 26 -0.682 2.591 1.148 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.384 1.390 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.844 2.848 -0.984 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.601 2.922 -2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.874 0.953 -1.970 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.719 1.734 -0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.168 0.229 -0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.996 0.956 -3.551 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.110 0.276 -2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.516 1.800 -3.167 1.00 0.00 H new ATOM 371 N GLN A 27 -1.442 5.478 -0.284 1.00 0.00 N ATOM 372 CA GLN A 27 -0.849 6.747 -0.723 1.00 0.00 C ATOM 373 C GLN A 27 0.155 7.281 0.312 1.00 0.00 C ATOM 374 O GLN A 27 1.284 7.620 -0.041 1.00 0.00 O ATOM 375 CB GLN A 27 -1.958 7.778 -0.992 1.00 0.00 C ATOM 376 CG GLN A 27 -2.732 7.473 -2.284 1.00 0.00 C ATOM 377 CD GLN A 27 -3.861 8.476 -2.516 1.00 0.00 C ATOM 378 OE1 GLN A 27 -5.033 8.211 -2.282 1.00 0.00 O ATOM 379 NE2 GLN A 27 -3.559 9.670 -2.985 1.00 0.00 N ATOM 0 H GLN A 27 -2.461 5.487 -0.252 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.301 6.569 -1.648 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.650 7.792 -0.150 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.518 8.773 -1.060 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.047 7.493 -3.132 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.145 6.466 -2.232 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.588 9.908 -3.186 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.296 10.356 -3.147 1.00 0.00 H new ATOM 388 N ARG A 28 -0.211 7.253 1.603 1.00 0.00 N ATOM 389 CA ARG A 28 0.648 7.669 2.730 1.00 0.00 C ATOM 390 C ARG A 28 1.847 6.738 2.912 1.00 0.00 C ATOM 391 O ARG A 28 2.972 7.206 3.074 1.00 0.00 O ATOM 392 CB ARG A 28 -0.181 7.755 4.026 1.00 0.00 C ATOM 393 CG ARG A 28 -1.396 8.681 3.874 1.00 0.00 C ATOM 394 CD ARG A 28 -2.118 8.883 5.211 1.00 0.00 C ATOM 395 NE ARG A 28 -3.320 9.728 5.050 1.00 0.00 N ATOM 396 CZ ARG A 28 -3.387 11.048 5.088 1.00 0.00 C ATOM 397 NH1 ARG A 28 -2.338 11.796 5.285 1.00 0.00 N ATOM 398 NH2 ARG A 28 -4.529 11.651 4.923 1.00 0.00 N ATOM 0 H ARG A 28 -1.132 6.934 1.902 1.00 0.00 H new ATOM 0 HA ARG A 28 1.045 8.657 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.519 6.757 4.307 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.451 8.117 4.837 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.073 9.646 3.484 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.088 8.259 3.146 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.404 7.915 5.622 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.439 9.346 5.927 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.199 9.236 4.891 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.423 11.366 5.417 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.433 12.811 5.307 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.376 11.105 4.764 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.577 12.669 4.953 1.00 0.00 H new ATOM 412 N HIS A 29 1.618 5.431 2.818 1.00 0.00 N ATOM 413 CA HIS A 29 2.656 4.395 2.876 1.00 0.00 C ATOM 414 C HIS A 29 3.702 4.538 1.751 1.00 0.00 C ATOM 415 O HIS A 29 4.899 4.360 1.983 1.00 0.00 O ATOM 416 CB HIS A 29 1.965 3.024 2.836 1.00 0.00 C ATOM 417 CG HIS A 29 2.911 1.852 2.875 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.360 1.202 4.001 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.463 1.218 1.794 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.165 0.199 3.617 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.298 0.182 2.267 1.00 0.00 N ATOM 0 H HIS A 29 0.680 5.048 2.696 1.00 0.00 H new ATOM 0 HA HIS A 29 3.216 4.505 3.805 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.279 2.951 3.680 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.363 2.960 1.930 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.122 1.441 4.963 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.290 1.467 0.758 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.641 -0.499 4.290 1.00 0.00 H new ATOM 429 N ILE A 30 3.282 4.907 0.537 1.00 0.00 N ATOM 430 CA ILE A 30 4.182 5.157 -0.599 1.00 0.00 C ATOM 431 C ILE A 30 4.919 6.488 -0.450 1.00 0.00 C ATOM 432 O ILE A 30 6.143 6.527 -0.570 1.00 0.00 O ATOM 433 CB ILE A 30 3.393 5.089 -1.922 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.013 3.625 -2.220 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.224 5.679 -3.072 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.020 3.517 -3.377 1.00 0.00 C ATOM 0 H ILE A 30 2.297 5.043 0.310 1.00 0.00 H new ATOM 0 HA ILE A 30 4.944 4.377 -0.613 1.00 0.00 H new ATOM 0 HB ILE A 30 2.481 5.679 -1.827 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.913 3.058 -2.460 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.580 3.173 -1.327 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.653 5.624 -3.999 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.460 6.720 -2.853 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.149 5.112 -3.181 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.779 2.469 -3.553 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.109 4.061 -3.127 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.462 3.944 -4.277 1.00 0.00 H new ATOM 448 N TRP A 31 4.201 7.567 -0.139 1.00 0.00 N ATOM 449 CA TRP A 31 4.803 8.874 0.162 1.00 0.00 C ATOM 450 C TRP A 31 5.873 8.788 1.268 1.00 0.00 C ATOM 451 O TRP A 31 6.858 9.526 1.241 1.00 0.00 O ATOM 452 CB TRP A 31 3.692 9.858 0.547 1.00 0.00 C ATOM 453 CG TRP A 31 2.825 10.335 -0.579 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.212 10.458 -1.868 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.425 10.764 -0.545 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.156 10.890 -2.634 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.025 11.099 -1.875 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.452 10.909 0.471 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.270 11.543 -2.183 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.852 11.353 0.173 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.215 11.672 -1.149 1.00 0.00 C ATOM 0 H TRP A 31 3.182 7.563 -0.087 1.00 0.00 H new ATOM 0 HA TRP A 31 5.317 9.228 -0.731 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.056 9.384 1.295 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.150 10.726 1.021 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.204 10.248 -2.241 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.204 11.038 -3.642 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.713 10.676 1.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.538 11.783 -3.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.579 11.449 0.966 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.215 12.015 -1.369 1.00 0.00 H new ATOM 472 N ALA A 32 5.739 7.836 2.197 1.00 0.00 N ATOM 473 CA ALA A 32 6.735 7.559 3.230 1.00 0.00 C ATOM 474 C ALA A 32 8.012 6.892 2.672 1.00 0.00 C ATOM 475 O ALA A 32 9.117 7.281 3.056 1.00 0.00 O ATOM 476 CB ALA A 32 6.081 6.703 4.320 1.00 0.00 C ATOM 0 H ALA A 32 4.922 7.228 2.251 1.00 0.00 H new ATOM 0 HA ALA A 32 7.069 8.507 3.652 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.811 6.487 5.100 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.239 7.244 4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.727 5.768 3.885 1.00 0.00 H new ATOM 482 N HIS A 33 7.891 5.954 1.723 1.00 0.00 N ATOM 483 CA HIS A 33 9.038 5.395 0.989 1.00 0.00 C ATOM 484 C HIS A 33 9.734 6.450 0.106 1.00 0.00 C ATOM 485 O HIS A 33 10.959 6.447 -0.020 1.00 0.00 O ATOM 486 CB HIS A 33 8.597 4.208 0.123 1.00 0.00 C ATOM 487 CG HIS A 33 8.171 2.979 0.887 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.964 2.215 1.712 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.979 2.321 0.762 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.273 1.125 2.077 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.049 1.117 1.497 1.00 0.00 N ATOM 0 H HIS A 33 6.994 5.560 1.441 1.00 0.00 H new ATOM 0 HA HIS A 33 9.757 5.056 1.735 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.769 4.528 -0.510 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.419 3.937 -0.540 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.126 2.665 0.196 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.642 0.359 2.742 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.332 0.396 1.574 1.00 0.00 H new ATOM 499 N GLU A 34 8.972 7.395 -0.458 1.00 0.00 N ATOM 500 CA GLU A 34 9.496 8.560 -1.190 1.00 0.00 C ATOM 501 C GLU A 34 10.107 9.651 -0.277 1.00 0.00 C ATOM 502 O GLU A 34 10.685 10.621 -0.775 1.00 0.00 O ATOM 503 CB GLU A 34 8.396 9.156 -2.087 1.00 0.00 C ATOM 504 CG GLU A 34 8.001 8.226 -3.239 1.00 0.00 C ATOM 505 CD GLU A 34 7.075 8.957 -4.231 1.00 0.00 C ATOM 506 OE1 GLU A 34 5.857 9.078 -3.957 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.564 9.434 -5.286 1.00 0.00 O ATOM 0 H GLU A 34 7.953 7.373 -0.419 1.00 0.00 H new ATOM 0 HA GLU A 34 10.319 8.194 -1.804 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.516 9.370 -1.481 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.741 10.106 -2.495 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.895 7.878 -3.756 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.497 7.343 -2.845 1.00 0.00 H new ATOM 514 N GLY A 35 10.013 9.507 1.053 1.00 0.00 N ATOM 515 CA GLY A 35 10.605 10.427 2.033 1.00 0.00 C ATOM 516 C GLY A 35 9.873 11.769 2.186 1.00 0.00 C ATOM 517 O GLY A 35 10.485 12.757 2.600 1.00 0.00 O ATOM 0 H GLY A 35 9.512 8.731 1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.632 9.932 3.004 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.638 10.624 1.747 1.00 0.00 H new