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= 1.55 (180deg=1.18) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.327 USER MOD Set 2.1: A 12 CYS SG : rot 143:sc= 1.89 USER MOD Set 2.2: A 15 CYS SG : rot -50:sc= 1.26 USER MOD Set 2.3: A 29 HIS : no HE2:sc= 0.757 K(o=3.6,f=-3.2) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -0.261 K(o=3.6,f=-2.4!) USER MOD Single : A 10 MET CE :methyl -160:sc= -1.03 (180deg=-3.13!) USER MOD Single : A 14 TYR OH : rot 161:sc= 0.0603 USER MOD Single : A 27 GLN : amide:sc= -0.0659 X(o=-0.066,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.583 -5.641 -3.356 1.00 0.00 N ATOM 103 CA MET A 10 -2.506 -4.950 -4.079 1.00 0.00 C ATOM 104 C MET A 10 -1.183 -5.069 -3.305 1.00 0.00 C ATOM 105 O MET A 10 -1.215 -5.164 -2.075 1.00 0.00 O ATOM 106 CB MET A 10 -2.928 -3.494 -4.366 1.00 0.00 C ATOM 107 CG MET A 10 -2.484 -2.442 -3.339 1.00 0.00 C ATOM 108 SD MET A 10 -0.787 -1.825 -3.544 1.00 0.00 S ATOM 109 CE MET A 10 -0.130 -2.091 -1.874 1.00 0.00 C ATOM 0 HA MET A 10 -2.332 -5.423 -5.045 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.532 -3.209 -5.341 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.015 -3.461 -4.441 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.169 -1.596 -3.390 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.580 -2.869 -2.341 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.748 -1.462 -1.724 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.892 -1.833 -1.138 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.149 -3.138 -1.755 1.00 0.00 H new ATOM 119 N LYS A 11 -0.034 -5.023 -3.995 1.00 0.00 N ATOM 120 CA LYS A 11 1.310 -5.040 -3.383 1.00 0.00 C ATOM 121 C LYS A 11 2.095 -3.746 -3.648 1.00 0.00 C ATOM 122 O LYS A 11 2.075 -3.222 -4.765 1.00 0.00 O ATOM 123 CB LYS A 11 2.070 -6.293 -3.841 1.00 0.00 C ATOM 124 CG LYS A 11 3.265 -6.570 -2.919 1.00 0.00 C ATOM 125 CD LYS A 11 3.926 -7.914 -3.238 1.00 0.00 C ATOM 126 CE LYS A 11 4.934 -8.213 -2.126 1.00 0.00 C ATOM 127 NZ LYS A 11 5.337 -9.638 -2.083 1.00 0.00 N ATOM 0 H LYS A 11 -0.008 -4.972 -5.013 1.00 0.00 H new ATOM 0 HA LYS A 11 1.193 -5.086 -2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.398 -7.152 -3.842 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.418 -6.159 -4.865 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.998 -5.770 -3.023 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.933 -6.565 -1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.177 -8.704 -3.298 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.425 -7.874 -4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.820 -7.594 -2.269 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.502 -7.934 -1.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.094 -9.764 -1.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.518 -10.222 -1.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.682 -9.930 -3.020 1.00 0.00 H new ATOM 141 N CYS A 12 2.787 -3.251 -2.620 1.00 0.00 N ATOM 142 CA CYS A 12 3.493 -1.966 -2.595 1.00 0.00 C ATOM 143 C CYS A 12 4.543 -1.843 -3.722 1.00 0.00 C ATOM 144 O CYS A 12 5.267 -2.807 -4.002 1.00 0.00 O ATOM 145 CB CYS A 12 4.127 -1.857 -1.200 1.00 0.00 C ATOM 146 SG CYS A 12 5.185 -0.382 -1.008 1.00 0.00 S ATOM 0 H CYS A 12 2.875 -3.759 -1.740 1.00 0.00 H new ATOM 0 HA CYS A 12 2.801 -1.144 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.337 -1.830 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.721 -2.750 -1.006 1.00 0.00 H new ATOM 0 HG CYS A 12 5.050 0.096 0.193 1.00 0.00 H new ATOM 151 N PRO A 13 4.663 -0.662 -4.367 1.00 0.00 N ATOM 152 CA PRO A 13 5.648 -0.439 -5.422 1.00 0.00 C ATOM 153 C PRO A 13 7.103 -0.335 -4.912 1.00 0.00 C ATOM 154 O PRO A 13 8.019 -0.224 -5.731 1.00 0.00 O ATOM 155 CB PRO A 13 5.164 0.797 -6.189 1.00 0.00 C ATOM 156 CG PRO A 13 4.257 1.542 -5.212 1.00 0.00 C ATOM 157 CD PRO A 13 3.767 0.482 -4.236 1.00 0.00 C ATOM 0 HA PRO A 13 5.706 -1.303 -6.084 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.002 1.420 -6.502 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.623 0.514 -7.092 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.800 2.333 -4.695 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.423 2.015 -5.731 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.775 0.864 -3.215 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.740 0.196 -4.461 1.00 0.00 H new ATOM 165 N TYR A 14 7.336 -0.397 -3.591 1.00 0.00 N ATOM 166 CA TYR A 14 8.666 -0.281 -2.967 1.00 0.00 C ATOM 167 C TYR A 14 9.038 -1.439 -2.019 1.00 0.00 C ATOM 168 O TYR A 14 10.232 -1.717 -1.867 1.00 0.00 O ATOM 169 CB TYR A 14 8.752 1.043 -2.194 1.00 0.00 C ATOM 170 CG TYR A 14 8.673 2.299 -3.042 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.421 2.765 -3.484 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.845 3.004 -3.381 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.343 3.900 -4.312 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.766 4.167 -4.172 1.00 0.00 C ATOM 175 CZ TYR A 14 8.514 4.606 -4.656 1.00 0.00 C ATOM 176 OH TYR A 14 8.426 5.702 -5.458 1.00 0.00 O ATOM 0 H TYR A 14 6.588 -0.532 -2.911 1.00 0.00 H new ATOM 0 HA TYR A 14 9.382 -0.320 -3.788 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.946 1.069 -1.461 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.689 1.059 -1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.519 2.251 -3.187 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.805 2.652 -3.034 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.385 4.231 -4.685 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.662 4.722 -4.408 1.00 0.00 H new ATOM 0 HH TYR A 14 9.238 6.242 -5.364 1.00 0.00 H new ATOM 186 N CYS A 15 8.065 -2.105 -1.377 1.00 0.00 N ATOM 187 CA CYS A 15 8.311 -3.157 -0.377 1.00 0.00 C ATOM 188 C CYS A 15 7.355 -4.370 -0.475 1.00 0.00 C ATOM 189 O CYS A 15 6.606 -4.538 -1.439 1.00 0.00 O ATOM 190 CB CYS A 15 8.363 -2.517 1.026 1.00 0.00 C ATOM 191 SG CYS A 15 6.712 -2.143 1.681 1.00 0.00 S ATOM 0 H CYS A 15 7.074 -1.926 -1.539 1.00 0.00 H new ATOM 0 HA CYS A 15 9.282 -3.604 -0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.878 -3.191 1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.949 -1.599 0.982 1.00 0.00 H new ATOM 0 HG CYS A 15 6.030 -1.488 0.789 1.00 0.00 H new ATOM 196 N ASP A 16 7.427 -5.260 0.519 1.00 0.00 N ATOM 197 CA ASP A 16 6.690 -6.528 0.581 1.00 0.00 C ATOM 198 C ASP A 16 5.236 -6.388 1.095 1.00 0.00 C ATOM 199 O ASP A 16 4.504 -7.377 1.144 1.00 0.00 O ATOM 200 CB ASP A 16 7.513 -7.517 1.427 1.00 0.00 C ATOM 201 CG ASP A 16 7.032 -8.974 1.304 1.00 0.00 C ATOM 202 OD1 ASP A 16 6.962 -9.492 0.163 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.778 -9.622 2.348 1.00 0.00 O ATOM 0 H ASP A 16 8.022 -5.113 1.334 1.00 0.00 H new ATOM 0 HA ASP A 16 6.572 -6.906 -0.435 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.558 -7.460 1.124 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.468 -7.214 2.473 1.00 0.00 H new ATOM 208 N PHE A 17 4.804 -5.186 1.495 1.00 0.00 N ATOM 209 CA PHE A 17 3.518 -4.954 2.171 1.00 0.00 C ATOM 210 C PHE A 17 2.306 -4.839 1.213 1.00 0.00 C ATOM 211 O PHE A 17 2.449 -4.459 0.046 1.00 0.00 O ATOM 212 CB PHE A 17 3.662 -3.728 3.086 1.00 0.00 C ATOM 213 CG PHE A 17 2.670 -3.679 4.233 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.940 -4.368 5.430 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.477 -2.944 4.109 1.00 0.00 C ATOM 216 CE1 PHE A 17 2.024 -4.319 6.497 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.561 -2.892 5.174 1.00 0.00 C ATOM 218 CZ PHE A 17 0.834 -3.579 6.370 1.00 0.00 C ATOM 0 H PHE A 17 5.345 -4.333 1.357 1.00 0.00 H new ATOM 0 HA PHE A 17 3.289 -5.837 2.767 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.672 -3.712 3.495 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.548 -2.826 2.485 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.853 -4.936 5.530 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.264 -2.417 3.191 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.234 -4.850 7.414 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.352 -2.324 5.074 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.132 -3.539 7.190 1.00 0.00 H new ATOM 228 N TYR A 18 1.103 -5.142 1.718 1.00 0.00 N ATOM 229 CA TYR A 18 -0.164 -5.166 0.963 1.00 0.00 C ATOM 230 C TYR A 18 -1.233 -4.186 1.488 1.00 0.00 C ATOM 231 O TYR A 18 -1.323 -3.940 2.692 1.00 0.00 O ATOM 232 CB TYR A 18 -0.745 -6.590 0.967 1.00 0.00 C ATOM 233 CG TYR A 18 0.121 -7.645 0.307 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.181 -8.233 1.021 1.00 0.00 C ATOM 235 CD2 TYR A 18 -0.139 -8.050 -1.016 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.988 -9.208 0.412 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.659 -9.034 -1.626 1.00 0.00 C ATOM 238 CZ TYR A 18 1.725 -9.624 -0.910 1.00 0.00 C ATOM 239 OH TYR A 18 2.500 -10.584 -1.489 1.00 0.00 O ATOM 0 H TYR A 18 0.977 -5.387 2.700 1.00 0.00 H new ATOM 0 HA TYR A 18 0.086 -4.842 -0.047 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.927 -6.887 2.000 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.712 -6.571 0.465 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.375 -7.934 2.040 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.955 -7.603 -1.565 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.813 -9.641 0.958 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.457 -9.339 -2.642 1.00 0.00 H new ATOM 0 HH TYR A 18 2.183 -10.754 -2.401 1.00 0.00 H new ATOM 352 N LEU A 26 -2.525 3.599 1.514 1.00 0.00 N ATOM 353 CA LEU A 26 -1.482 3.247 0.547 1.00 0.00 C ATOM 354 C LEU A 26 -0.726 4.485 0.038 1.00 0.00 C ATOM 355 O LEU A 26 0.493 4.436 -0.124 1.00 0.00 O ATOM 356 CB LEU A 26 -2.129 2.488 -0.624 1.00 0.00 C ATOM 357 CG LEU A 26 -1.153 2.130 -1.761 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.009 1.266 -1.273 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.902 1.380 -2.858 1.00 0.00 C ATOM 0 HA LEU A 26 -0.747 2.613 1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.578 1.571 -0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.938 3.094 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.741 3.064 -2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.670 1.039 -2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.566 1.804 -0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.379 0.337 -0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.211 1.127 -3.662 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.331 0.466 -2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.700 2.010 -3.250 1.00 0.00 H new ATOM 371 N GLN A 27 -1.418 5.607 -0.179 1.00 0.00 N ATOM 372 CA GLN A 27 -0.787 6.834 -0.673 1.00 0.00 C ATOM 373 C GLN A 27 0.224 7.372 0.351 1.00 0.00 C ATOM 374 O GLN A 27 1.363 7.668 -0.010 1.00 0.00 O ATOM 375 CB GLN A 27 -1.852 7.887 -1.026 1.00 0.00 C ATOM 376 CG GLN A 27 -2.864 7.422 -2.088 1.00 0.00 C ATOM 377 CD GLN A 27 -2.200 7.004 -3.398 1.00 0.00 C ATOM 378 OE1 GLN A 27 -2.071 5.830 -3.718 1.00 0.00 O ATOM 379 NE2 GLN A 27 -1.737 7.940 -4.203 1.00 0.00 N ATOM 0 H GLN A 27 -2.422 5.691 -0.019 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.239 6.601 -1.586 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.392 8.161 -0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.353 8.788 -1.384 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.438 6.583 -1.693 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.571 8.227 -2.286 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.836 8.924 -3.952 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.280 7.680 -5.077 1.00 0.00 H new ATOM 388 N ARG A 28 -0.143 7.384 1.642 1.00 0.00 N ATOM 389 CA ARG A 28 0.762 7.735 2.751 1.00 0.00 C ATOM 390 C ARG A 28 1.915 6.737 2.897 1.00 0.00 C ATOM 391 O ARG A 28 3.056 7.159 3.067 1.00 0.00 O ATOM 392 CB ARG A 28 -0.057 7.883 4.048 1.00 0.00 C ATOM 393 CG ARG A 28 0.765 8.277 5.289 1.00 0.00 C ATOM 394 CD ARG A 28 1.504 9.613 5.133 1.00 0.00 C ATOM 395 NE ARG A 28 2.262 9.952 6.352 1.00 0.00 N ATOM 396 CZ ARG A 28 3.071 10.985 6.515 1.00 0.00 C ATOM 397 NH1 ARG A 28 3.249 11.884 5.592 1.00 0.00 N ATOM 398 NH2 ARG A 28 3.728 11.137 7.626 1.00 0.00 N ATOM 0 H ARG A 28 -1.086 7.148 1.950 1.00 0.00 H new ATOM 0 HA ARG A 28 1.235 8.691 2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.831 8.634 3.889 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.565 6.940 4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.101 8.336 6.151 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.491 7.491 5.499 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.184 9.558 4.283 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.787 10.405 4.916 1.00 0.00 H new ATOM 0 HE ARG A 28 2.151 9.326 7.150 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.755 11.807 4.703 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.882 12.666 5.757 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.621 10.457 8.379 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.350 11.936 7.745 1.00 0.00 H new ATOM 412 N HIS A 29 1.649 5.437 2.768 1.00 0.00 N ATOM 413 CA HIS A 29 2.677 4.388 2.808 1.00 0.00 C ATOM 414 C HIS A 29 3.710 4.528 1.670 1.00 0.00 C ATOM 415 O HIS A 29 4.904 4.317 1.882 1.00 0.00 O ATOM 416 CB HIS A 29 1.979 3.021 2.772 1.00 0.00 C ATOM 417 CG HIS A 29 2.935 1.857 2.786 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.420 1.211 3.900 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.468 1.234 1.692 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.233 0.224 3.496 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.327 0.211 2.144 1.00 0.00 N ATOM 0 H HIS A 29 0.705 5.075 2.631 1.00 0.00 H new ATOM 0 HA HIS A 29 3.246 4.489 3.732 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.310 2.941 3.628 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.360 2.962 1.877 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.199 1.443 4.868 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.266 1.482 0.660 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.741 -0.464 4.155 1.00 0.00 H new ATOM 429 N ILE A 30 3.282 4.928 0.471 1.00 0.00 N ATOM 430 CA ILE A 30 4.177 5.188 -0.667 1.00 0.00 C ATOM 431 C ILE A 30 4.954 6.493 -0.484 1.00 0.00 C ATOM 432 O ILE A 30 6.176 6.511 -0.625 1.00 0.00 O ATOM 433 CB ILE A 30 3.370 5.176 -1.979 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.938 3.733 -2.310 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.212 5.763 -3.122 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.887 3.688 -3.420 1.00 0.00 C ATOM 0 H ILE A 30 2.297 5.083 0.257 1.00 0.00 H new ATOM 0 HA ILE A 30 4.920 4.392 -0.716 1.00 0.00 H new ATOM 0 HB ILE A 30 2.478 5.791 -1.859 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.810 3.154 -2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.538 3.260 -1.413 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.632 5.750 -4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.487 6.790 -2.881 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.115 5.166 -3.252 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.613 2.652 -3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.003 4.244 -3.107 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.295 4.136 -4.326 1.00 0.00 H new ATOM 448 N TRP A 31 4.267 7.576 -0.120 1.00 0.00 N ATOM 449 CA TRP A 31 4.907 8.858 0.212 1.00 0.00 C ATOM 450 C TRP A 31 5.963 8.726 1.326 1.00 0.00 C ATOM 451 O TRP A 31 6.950 9.461 1.330 1.00 0.00 O ATOM 452 CB TRP A 31 3.826 9.886 0.573 1.00 0.00 C ATOM 453 CG TRP A 31 3.036 10.420 -0.584 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.530 10.666 -1.819 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.624 10.807 -0.642 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.526 11.115 -2.644 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.326 11.228 -1.974 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.564 10.860 0.293 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.046 11.651 -2.366 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.724 11.287 -0.086 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.986 11.679 -1.412 1.00 0.00 C ATOM 0 H TRP A 31 3.250 7.594 -0.046 1.00 0.00 H new ATOM 0 HA TRP A 31 5.452 9.203 -0.667 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.136 9.429 1.282 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.301 10.723 1.084 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.560 10.530 -2.113 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.653 11.337 -3.631 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.745 10.568 1.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.143 11.951 -3.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.517 11.314 0.647 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.977 12.000 -1.696 1.00 0.00 H new ATOM 472 N ALA A 32 5.820 7.740 2.217 1.00 0.00 N ATOM 473 CA ALA A 32 6.809 7.414 3.245 1.00 0.00 C ATOM 474 C ALA A 32 8.091 6.777 2.664 1.00 0.00 C ATOM 475 O ALA A 32 9.193 7.133 3.085 1.00 0.00 O ATOM 476 CB ALA A 32 6.149 6.508 4.289 1.00 0.00 C ATOM 0 H ALA A 32 4.998 7.136 2.243 1.00 0.00 H new ATOM 0 HA ALA A 32 7.138 8.340 3.716 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.874 6.256 5.063 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.304 7.028 4.740 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.799 5.594 3.809 1.00 0.00 H new ATOM 482 N HIS A 33 7.977 5.900 1.657 1.00 0.00 N ATOM 483 CA HIS A 33 9.131 5.376 0.908 1.00 0.00 C ATOM 484 C HIS A 33 9.823 6.468 0.066 1.00 0.00 C ATOM 485 O HIS A 33 11.049 6.484 -0.048 1.00 0.00 O ATOM 486 CB HIS A 33 8.700 4.215 0.003 1.00 0.00 C ATOM 487 CG HIS A 33 8.246 2.979 0.737 1.00 0.00 C ATOM 488 ND1 HIS A 33 9.023 2.180 1.544 1.00 0.00 N ATOM 489 CD2 HIS A 33 7.032 2.364 0.614 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.302 1.107 1.900 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.073 1.148 1.330 1.00 0.00 N ATOM 0 H HIS A 33 7.081 5.532 1.337 1.00 0.00 H new ATOM 0 HA HIS A 33 9.852 5.017 1.642 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.890 4.556 -0.642 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.534 3.950 -0.646 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.185 2.744 0.062 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.652 0.319 2.551 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.334 0.448 1.403 1.00 0.00 H new ATOM 499 N GLU A 34 9.052 7.425 -0.460 1.00 0.00 N ATOM 500 CA GLU A 34 9.552 8.648 -1.113 1.00 0.00 C ATOM 501 C GLU A 34 10.136 9.692 -0.129 1.00 0.00 C ATOM 502 O GLU A 34 10.631 10.738 -0.558 1.00 0.00 O ATOM 503 CB GLU A 34 8.430 9.257 -1.975 1.00 0.00 C ATOM 504 CG GLU A 34 8.129 8.445 -3.244 1.00 0.00 C ATOM 505 CD GLU A 34 9.192 8.698 -4.335 1.00 0.00 C ATOM 506 OE1 GLU A 34 10.233 7.997 -4.361 1.00 0.00 O ATOM 507 OE2 GLU A 34 8.998 9.613 -5.172 1.00 0.00 O ATOM 0 H GLU A 34 8.033 7.373 -0.445 1.00 0.00 H new ATOM 0 HA GLU A 34 10.392 8.357 -1.744 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.522 9.332 -1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.710 10.271 -2.259 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.100 7.383 -3.001 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.143 8.712 -3.624 1.00 0.00 H new ATOM 514 N GLY A 35 10.122 9.421 1.183 1.00 0.00 N ATOM 515 CA GLY A 35 10.761 10.247 2.216 1.00 0.00 C ATOM 516 C GLY A 35 9.983 11.505 2.631 1.00 0.00 C ATOM 517 O GLY A 35 10.561 12.398 3.258 1.00 0.00 O ATOM 0 H GLY A 35 9.654 8.599 1.565 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.921 9.631 3.101 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.744 10.551 1.857 1.00 0.00 H new