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 12 CYS SG : rot 146:sc= 1.66 USER MOD Set 1.2: A 15 CYS SG : rot -46:sc= 1.16 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.771 K(o=3.3,f=-2.8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.299 K(o=3.3,f=-2.7!) USER MOD Single : A 10 MET CE :methyl -157:sc= -1.26 (180deg=-2.28) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.15 (180deg=1.14) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 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 102 N MET A 10 -3.212 -5.960 -3.904 1.00 0.00 N ATOM 103 CA MET A 10 -2.258 -4.939 -4.342 1.00 0.00 C ATOM 104 C MET A 10 -0.921 -5.129 -3.607 1.00 0.00 C ATOM 105 O MET A 10 -0.937 -5.298 -2.385 1.00 0.00 O ATOM 106 CB MET A 10 -2.902 -3.575 -4.029 1.00 0.00 C ATOM 107 CG MET A 10 -2.373 -2.381 -4.822 1.00 0.00 C ATOM 108 SD MET A 10 -0.641 -1.879 -4.611 1.00 0.00 S ATOM 109 CE MET A 10 -0.421 -1.918 -2.808 1.00 0.00 C ATOM 0 HA MET A 10 -2.041 -5.009 -5.408 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.975 -3.654 -4.204 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.767 -3.368 -2.967 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.527 -2.595 -5.880 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.997 -1.521 -4.577 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.408 -1.268 -2.529 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.333 -1.571 -2.323 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.206 -2.938 -2.490 1.00 0.00 H new ATOM 119 N LYS A 11 0.224 -5.044 -4.302 1.00 0.00 N ATOM 120 CA LYS A 11 1.575 -5.030 -3.695 1.00 0.00 C ATOM 121 C LYS A 11 2.236 -3.650 -3.799 1.00 0.00 C ATOM 122 O LYS A 11 2.291 -3.075 -4.888 1.00 0.00 O ATOM 123 CB LYS A 11 2.470 -6.101 -4.345 1.00 0.00 C ATOM 124 CG LYS A 11 3.710 -6.354 -3.475 1.00 0.00 C ATOM 125 CD LYS A 11 4.707 -7.320 -4.119 1.00 0.00 C ATOM 126 CE LYS A 11 5.830 -7.549 -3.102 1.00 0.00 C ATOM 127 NZ LYS A 11 6.890 -8.460 -3.597 1.00 0.00 N ATOM 0 H LYS A 11 0.243 -4.982 -5.320 1.00 0.00 H new ATOM 0 HA LYS A 11 1.457 -5.259 -2.636 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.909 -7.027 -4.470 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.775 -5.776 -5.340 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.208 -5.405 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.395 -6.755 -2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.221 -8.261 -4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.104 -6.904 -5.045 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.277 -6.589 -2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.404 -7.961 -2.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.602 -8.601 -2.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.469 -9.376 -3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.343 -8.042 -4.435 1.00 0.00 H new ATOM 141 N CYS A 12 2.786 -3.153 -2.686 1.00 0.00 N ATOM 142 CA CYS A 12 3.489 -1.871 -2.609 1.00 0.00 C ATOM 143 C CYS A 12 4.634 -1.773 -3.649 1.00 0.00 C ATOM 144 O CYS A 12 5.375 -2.743 -3.852 1.00 0.00 O ATOM 145 CB CYS A 12 4.005 -1.746 -1.171 1.00 0.00 C ATOM 146 SG CYS A 12 5.087 -0.293 -0.931 1.00 0.00 S ATOM 0 H CYS A 12 2.753 -3.644 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 12 2.818 -1.047 -2.851 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.157 -1.678 -0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.554 -2.650 -0.907 1.00 0.00 H new ATOM 0 HG CYS A 12 4.915 0.183 0.266 1.00 0.00 H new ATOM 151 N PRO A 13 4.805 -0.612 -4.316 1.00 0.00 N ATOM 152 CA PRO A 13 5.850 -0.419 -5.319 1.00 0.00 C ATOM 153 C PRO A 13 7.275 -0.311 -4.734 1.00 0.00 C ATOM 154 O PRO A 13 8.235 -0.224 -5.507 1.00 0.00 O ATOM 155 CB PRO A 13 5.418 0.812 -6.128 1.00 0.00 C ATOM 156 CG PRO A 13 4.484 1.587 -5.199 1.00 0.00 C ATOM 157 CD PRO A 13 3.907 0.531 -4.268 1.00 0.00 C ATOM 0 HA PRO A 13 5.938 -1.298 -5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.278 1.416 -6.417 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.909 0.522 -7.047 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.024 2.353 -4.643 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.698 2.094 -5.759 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.826 0.916 -3.251 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.903 0.246 -4.582 1.00 0.00 H new ATOM 165 N TYR A 14 7.437 -0.342 -3.403 1.00 0.00 N ATOM 166 CA TYR A 14 8.737 -0.234 -2.713 1.00 0.00 C ATOM 167 C TYR A 14 9.051 -1.392 -1.746 1.00 0.00 C ATOM 168 O TYR A 14 10.233 -1.680 -1.533 1.00 0.00 O ATOM 169 CB TYR A 14 8.792 1.093 -1.944 1.00 0.00 C ATOM 170 CG TYR A 14 8.788 2.337 -2.810 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.569 2.844 -3.296 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.999 2.985 -3.123 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.566 3.973 -4.138 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.994 4.137 -3.935 1.00 0.00 C ATOM 175 CZ TYR A 14 8.775 4.625 -4.457 1.00 0.00 C ATOM 176 OH TYR A 14 8.761 5.711 -5.277 1.00 0.00 O ATOM 0 H TYR A 14 6.652 -0.445 -2.760 1.00 0.00 H new ATOM 0 HA TYR A 14 9.495 -0.281 -3.495 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.940 1.138 -1.266 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.691 1.101 -1.327 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.638 2.369 -3.024 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.932 2.599 -2.740 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.634 4.341 -4.541 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.920 4.646 -4.158 1.00 0.00 H new ATOM 0 HH TYR A 14 9.675 6.043 -5.396 1.00 0.00 H new ATOM 186 N CYS A 15 8.039 -2.047 -1.160 1.00 0.00 N ATOM 187 CA CYS A 15 8.220 -3.134 -0.182 1.00 0.00 C ATOM 188 C CYS A 15 7.258 -4.329 -0.377 1.00 0.00 C ATOM 189 O CYS A 15 6.460 -4.378 -1.314 1.00 0.00 O ATOM 190 CB CYS A 15 8.203 -2.546 1.244 1.00 0.00 C ATOM 191 SG CYS A 15 6.537 -2.079 1.784 1.00 0.00 S ATOM 0 H CYS A 15 7.060 -1.836 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 15 9.198 -3.582 -0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.615 -3.277 1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.852 -1.671 1.280 1.00 0.00 H new ATOM 0 HG CYS A 15 5.943 -1.417 0.836 1.00 0.00 H new ATOM 196 N ASP A 16 7.376 -5.336 0.493 1.00 0.00 N ATOM 197 CA ASP A 16 6.630 -6.600 0.417 1.00 0.00 C ATOM 198 C ASP A 16 5.258 -6.575 1.127 1.00 0.00 C ATOM 199 O ASP A 16 4.603 -7.615 1.238 1.00 0.00 O ATOM 200 CB ASP A 16 7.528 -7.760 0.880 1.00 0.00 C ATOM 201 CG ASP A 16 8.686 -8.014 -0.100 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.416 -8.441 -1.251 1.00 0.00 O ATOM 203 OD2 ASP A 16 9.864 -7.802 0.277 1.00 0.00 O ATOM 0 H ASP A 16 8.009 -5.296 1.292 1.00 0.00 H new ATOM 0 HA ASP A 16 6.368 -6.757 -0.629 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.931 -7.536 1.868 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.930 -8.666 0.978 1.00 0.00 H new ATOM 208 N PHE A 17 4.793 -5.412 1.595 1.00 0.00 N ATOM 209 CA PHE A 17 3.465 -5.259 2.207 1.00 0.00 C ATOM 210 C PHE A 17 2.330 -5.193 1.165 1.00 0.00 C ATOM 211 O PHE A 17 2.455 -4.566 0.106 1.00 0.00 O ATOM 212 CB PHE A 17 3.436 -4.051 3.154 1.00 0.00 C ATOM 213 CG PHE A 17 4.101 -4.305 4.498 1.00 0.00 C ATOM 214 CD1 PHE A 17 5.502 -4.237 4.630 1.00 0.00 C ATOM 215 CD2 PHE A 17 3.313 -4.629 5.620 1.00 0.00 C ATOM 216 CE1 PHE A 17 6.109 -4.485 5.874 1.00 0.00 C ATOM 217 CE2 PHE A 17 3.921 -4.877 6.865 1.00 0.00 C ATOM 218 CZ PHE A 17 5.319 -4.804 6.993 1.00 0.00 C ATOM 0 H PHE A 17 5.329 -4.545 1.561 1.00 0.00 H new ATOM 0 HA PHE A 17 3.281 -6.158 2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.930 -3.209 2.669 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.400 -3.758 3.322 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.112 -3.994 3.773 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.239 -4.687 5.525 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.183 -4.430 5.970 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.313 -5.124 7.723 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.785 -4.992 7.949 1.00 0.00 H new ATOM 228 N TYR A 18 1.200 -5.824 1.503 1.00 0.00 N ATOM 229 CA TYR A 18 -0.016 -5.889 0.685 1.00 0.00 C ATOM 230 C TYR A 18 -1.162 -5.003 1.195 1.00 0.00 C ATOM 231 O TYR A 18 -1.285 -4.744 2.395 1.00 0.00 O ATOM 232 CB TYR A 18 -0.484 -7.347 0.564 1.00 0.00 C ATOM 233 CG TYR A 18 0.432 -8.168 -0.311 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.571 -8.784 0.236 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.189 -8.234 -1.693 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.476 -9.455 -0.603 1.00 0.00 C ATOM 237 CE2 TYR A 18 1.096 -8.891 -2.537 1.00 0.00 C ATOM 238 CZ TYR A 18 2.242 -9.516 -1.994 1.00 0.00 C ATOM 239 OH TYR A 18 3.117 -10.165 -2.811 1.00 0.00 O ATOM 0 H TYR A 18 1.104 -6.322 2.388 1.00 0.00 H new ATOM 0 HA TYR A 18 0.252 -5.493 -0.294 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.533 -7.795 1.557 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.493 -7.370 0.153 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.750 -8.741 1.300 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.698 -7.778 -2.106 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.353 -9.925 -0.183 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.919 -8.920 -3.602 1.00 0.00 H new ATOM 0 HH TYR A 18 2.802 -10.110 -3.737 1.00 0.00 H new ATOM 352 N LEU A 26 -2.752 3.763 1.115 1.00 0.00 N ATOM 353 CA LEU A 26 -1.657 3.334 0.241 1.00 0.00 C ATOM 354 C LEU A 26 -0.811 4.527 -0.235 1.00 0.00 C ATOM 355 O LEU A 26 0.411 4.427 -0.308 1.00 0.00 O ATOM 356 CB LEU A 26 -2.243 2.543 -0.946 1.00 0.00 C ATOM 357 CG LEU A 26 -1.193 2.120 -1.993 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.101 1.226 -1.407 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.875 1.374 -3.139 1.00 0.00 C ATOM 0 HA LEU A 26 -0.984 2.687 0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.742 1.652 -0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.005 3.151 -1.434 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.721 3.035 -2.351 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.610 0.960 -2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.418 1.760 -0.611 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.551 0.320 -1.002 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.128 1.078 -3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.373 0.486 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.611 2.025 -3.610 1.00 0.00 H new ATOM 371 N GLN A 27 -1.439 5.668 -0.528 1.00 0.00 N ATOM 372 CA GLN A 27 -0.729 6.863 -0.992 1.00 0.00 C ATOM 373 C GLN A 27 0.202 7.417 0.098 1.00 0.00 C ATOM 374 O GLN A 27 1.372 7.665 -0.188 1.00 0.00 O ATOM 375 CB GLN A 27 -1.723 7.917 -1.497 1.00 0.00 C ATOM 376 CG GLN A 27 -2.421 7.449 -2.782 1.00 0.00 C ATOM 377 CD GLN A 27 -3.489 8.434 -3.246 1.00 0.00 C ATOM 378 OE1 GLN A 27 -3.216 9.456 -3.864 1.00 0.00 O ATOM 379 NE2 GLN A 27 -4.747 8.170 -2.961 1.00 0.00 N ATOM 0 H GLN A 27 -2.449 5.790 -0.451 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.094 6.583 -1.832 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.468 8.117 -0.727 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.199 8.854 -1.685 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.680 7.321 -3.571 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.877 6.474 -2.612 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.986 7.322 -2.447 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.482 8.813 -3.254 1.00 0.00 H new ATOM 388 N ARG A 28 -0.251 7.491 1.359 1.00 0.00 N ATOM 389 CA ARG A 28 0.612 7.835 2.513 1.00 0.00 C ATOM 390 C ARG A 28 1.742 6.828 2.707 1.00 0.00 C ATOM 391 O ARG A 28 2.888 7.225 2.908 1.00 0.00 O ATOM 392 CB ARG A 28 -0.195 7.951 3.817 1.00 0.00 C ATOM 393 CG ARG A 28 -1.275 9.038 3.754 1.00 0.00 C ATOM 394 CD ARG A 28 -1.790 9.471 5.137 1.00 0.00 C ATOM 395 NE ARG A 28 -2.150 8.330 6.005 1.00 0.00 N ATOM 396 CZ ARG A 28 -3.212 7.549 5.919 1.00 0.00 C ATOM 397 NH1 ARG A 28 -4.172 7.732 5.063 1.00 0.00 N ATOM 398 NH2 ARG A 28 -3.346 6.518 6.694 1.00 0.00 N ATOM 0 H ARG A 28 -1.223 7.315 1.613 1.00 0.00 H new ATOM 0 HA ARG A 28 1.048 8.806 2.280 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.664 6.992 4.035 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.485 8.168 4.641 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.873 9.909 3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.113 8.672 3.161 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.025 10.069 5.632 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.662 10.112 5.009 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.500 8.120 6.762 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.130 8.514 4.409 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.968 7.094 5.045 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.625 6.300 7.382 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.172 5.925 6.615 1.00 0.00 H new ATOM 412 N HIS A 29 1.437 5.535 2.597 1.00 0.00 N ATOM 413 CA HIS A 29 2.432 4.459 2.700 1.00 0.00 C ATOM 414 C HIS A 29 3.529 4.568 1.620 1.00 0.00 C ATOM 415 O HIS A 29 4.705 4.336 1.901 1.00 0.00 O ATOM 416 CB HIS A 29 1.715 3.100 2.649 1.00 0.00 C ATOM 417 CG HIS A 29 2.652 1.922 2.729 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.091 1.302 3.875 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.246 1.286 1.674 1.00 0.00 C ATOM 420 CE1 HIS A 29 3.938 0.320 3.530 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.101 0.285 2.185 1.00 0.00 N ATOM 0 H HIS A 29 0.488 5.199 2.433 1.00 0.00 H new ATOM 0 HA HIS A 29 2.947 4.555 3.656 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.002 3.043 3.471 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.141 3.035 1.725 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.819 1.547 4.827 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.088 1.511 0.629 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.422 -0.349 4.226 1.00 0.00 H new ATOM 429 N ILE A 30 3.175 4.971 0.398 1.00 0.00 N ATOM 430 CA ILE A 30 4.126 5.201 -0.701 1.00 0.00 C ATOM 431 C ILE A 30 4.918 6.495 -0.505 1.00 0.00 C ATOM 432 O ILE A 30 6.148 6.481 -0.572 1.00 0.00 O ATOM 433 CB ILE A 30 3.375 5.184 -2.046 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.961 3.737 -2.378 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.252 5.774 -3.161 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.963 3.676 -3.538 1.00 0.00 C ATOM 0 H ILE A 30 2.206 5.151 0.136 1.00 0.00 H new ATOM 0 HA ILE A 30 4.859 4.394 -0.703 1.00 0.00 H new ATOM 0 HB ILE A 30 2.480 5.801 -1.969 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.847 3.156 -2.632 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.519 3.275 -1.495 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.705 5.754 -4.103 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.511 6.804 -2.914 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.163 5.184 -3.258 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.699 2.637 -3.737 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.065 4.234 -3.275 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.414 4.113 -4.429 1.00 0.00 H new ATOM 448 N TRP A 31 4.236 7.603 -0.216 1.00 0.00 N ATOM 449 CA TRP A 31 4.872 8.893 0.092 1.00 0.00 C ATOM 450 C TRP A 31 5.901 8.782 1.230 1.00 0.00 C ATOM 451 O TRP A 31 6.922 9.472 1.216 1.00 0.00 O ATOM 452 CB TRP A 31 3.779 9.918 0.428 1.00 0.00 C ATOM 453 CG TRP A 31 2.937 10.365 -0.729 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.357 10.454 -2.011 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.536 10.795 -0.742 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.320 10.855 -2.817 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.169 11.083 -2.093 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.538 10.972 0.242 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.121 11.508 -2.449 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.760 11.396 -0.104 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.093 11.662 -1.444 1.00 0.00 C ATOM 0 H TRP A 31 3.217 7.635 -0.188 1.00 0.00 H new ATOM 0 HA TRP A 31 5.428 9.223 -0.785 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.125 9.490 1.187 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.251 10.795 0.872 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.360 10.241 -2.351 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.392 10.970 -3.828 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.774 10.779 1.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.364 11.714 -3.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.506 11.518 0.667 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.092 11.983 -1.701 1.00 0.00 H new ATOM 472 N ALA A 32 5.693 7.852 2.166 1.00 0.00 N ATOM 473 CA ALA A 32 6.631 7.545 3.247 1.00 0.00 C ATOM 474 C ALA A 32 7.925 6.863 2.752 1.00 0.00 C ATOM 475 O ALA A 32 9.010 7.196 3.234 1.00 0.00 O ATOM 476 CB ALA A 32 5.906 6.680 4.281 1.00 0.00 C ATOM 0 H ALA A 32 4.849 7.280 2.193 1.00 0.00 H new ATOM 0 HA ALA A 32 6.956 8.482 3.698 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.588 6.439 5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.048 7.225 4.674 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.565 5.758 3.809 1.00 0.00 H new ATOM 482 N HIS A 33 7.847 5.969 1.757 1.00 0.00 N ATOM 483 CA HIS A 33 9.029 5.404 1.085 1.00 0.00 C ATOM 484 C HIS A 33 9.783 6.460 0.255 1.00 0.00 C ATOM 485 O HIS A 33 11.011 6.429 0.179 1.00 0.00 O ATOM 486 CB HIS A 33 8.627 4.226 0.188 1.00 0.00 C ATOM 487 CG HIS A 33 8.119 3.012 0.923 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.851 2.202 1.762 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.898 2.418 0.758 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.097 1.144 2.094 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.889 1.208 1.483 1.00 0.00 N ATOM 0 H HIS A 33 6.962 5.616 1.394 1.00 0.00 H new ATOM 0 HA HIS A 33 9.702 5.051 1.866 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.855 4.563 -0.504 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.489 3.935 -0.412 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.079 2.809 0.172 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.409 0.350 2.757 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.133 0.525 1.536 1.00 0.00 H new ATOM 499 N GLU A 34 9.067 7.441 -0.306 1.00 0.00 N ATOM 500 CA GLU A 34 9.650 8.638 -0.940 1.00 0.00 C ATOM 501 C GLU A 34 10.203 9.673 0.073 1.00 0.00 C ATOM 502 O GLU A 34 10.726 10.716 -0.325 1.00 0.00 O ATOM 503 CB GLU A 34 8.633 9.283 -1.898 1.00 0.00 C ATOM 504 CG GLU A 34 8.264 8.367 -3.072 1.00 0.00 C ATOM 505 CD GLU A 34 7.425 9.131 -4.114 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.186 9.232 -3.950 1.00 0.00 O ATOM 507 OE2 GLU A 34 8.003 9.655 -5.100 1.00 0.00 O ATOM 0 H GLU A 34 8.047 7.429 -0.335 1.00 0.00 H new ATOM 0 HA GLU A 34 10.515 8.298 -1.510 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.730 9.539 -1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.045 10.215 -2.285 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.171 7.982 -3.539 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.704 7.506 -2.706 1.00 0.00 H new ATOM 514 N GLY A 35 10.122 9.396 1.383 1.00 0.00 N ATOM 515 CA GLY A 35 10.686 10.224 2.459 1.00 0.00 C ATOM 516 C GLY A 35 9.849 11.448 2.858 1.00 0.00 C ATOM 517 O GLY A 35 10.340 12.312 3.587 1.00 0.00 O ATOM 0 H GLY A 35 9.647 8.564 1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.826 9.598 3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.674 10.566 2.151 1.00 0.00 H new