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 147:sc= 1.7 USER MOD Set 1.2: A 15 CYS SG : rot -47:sc= 1.14 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.953 K(o=3.5,f=-2.7) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.302 K(o=3.5,f=-3!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 165:sc= 2.74 (180deg=1.69) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0.643 USER MOD Single : A 10 MET CE :methyl -152:sc= -1.74 (180deg=-3.86!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc=-0.00562 X(o=-0.0056,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.517 -5.915 -3.062 1.00 0.00 N ATOM 103 CA MET A 10 -2.645 -4.939 -3.711 1.00 0.00 C ATOM 104 C MET A 10 -1.221 -5.102 -3.152 1.00 0.00 C ATOM 105 O MET A 10 -1.082 -5.264 -1.936 1.00 0.00 O ATOM 106 CB MET A 10 -3.238 -3.556 -3.381 1.00 0.00 C ATOM 107 CG MET A 10 -2.768 -2.394 -4.255 1.00 0.00 C ATOM 108 SD MET A 10 -1.015 -1.921 -4.251 1.00 0.00 S ATOM 109 CE MET A 10 -0.569 -1.969 -2.488 1.00 0.00 C ATOM 0 HA MET A 10 -2.586 -5.070 -4.791 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.324 -3.622 -3.454 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.002 -3.321 -2.343 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.040 -2.629 -5.284 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.344 -1.515 -3.966 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.242 -1.266 -2.299 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.435 -1.694 -1.886 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.247 -2.976 -2.222 1.00 0.00 H new ATOM 119 N LYS A 11 -0.171 -5.015 -3.984 1.00 0.00 N ATOM 120 CA LYS A 11 1.249 -5.047 -3.564 1.00 0.00 C ATOM 121 C LYS A 11 1.948 -3.686 -3.728 1.00 0.00 C ATOM 122 O LYS A 11 1.889 -3.092 -4.808 1.00 0.00 O ATOM 123 CB LYS A 11 1.986 -6.138 -4.355 1.00 0.00 C ATOM 124 CG LYS A 11 3.333 -6.496 -3.709 1.00 0.00 C ATOM 125 CD LYS A 11 4.041 -7.598 -4.508 1.00 0.00 C ATOM 126 CE LYS A 11 5.352 -8.039 -3.847 1.00 0.00 C ATOM 127 NZ LYS A 11 5.110 -8.793 -2.592 1.00 0.00 N ATOM 0 H LYS A 11 -0.283 -4.918 -4.993 1.00 0.00 H new ATOM 0 HA LYS A 11 1.278 -5.277 -2.499 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.362 -7.030 -4.413 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.152 -5.797 -5.377 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.966 -5.610 -3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.173 -6.829 -2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.378 -8.457 -4.605 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.247 -7.239 -5.516 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.918 -8.660 -4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.964 -7.163 -3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.981 -9.287 -2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.828 -8.133 -1.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.352 -9.488 -2.745 1.00 0.00 H new ATOM 141 N CYS A 12 2.639 -3.222 -2.683 1.00 0.00 N ATOM 142 CA CYS A 12 3.313 -1.921 -2.622 1.00 0.00 C ATOM 143 C CYS A 12 4.310 -1.711 -3.791 1.00 0.00 C ATOM 144 O CYS A 12 5.026 -2.647 -4.172 1.00 0.00 O ATOM 145 CB CYS A 12 4.006 -1.861 -1.255 1.00 0.00 C ATOM 146 SG CYS A 12 5.064 -0.387 -1.043 1.00 0.00 S ATOM 0 H CYS A 12 2.749 -3.762 -1.824 1.00 0.00 H new ATOM 0 HA CYS A 12 2.591 -1.111 -2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.249 -1.871 -0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.613 -2.757 -1.124 1.00 0.00 H new ATOM 0 HG CYS A 12 5.042 -0.013 0.202 1.00 0.00 H new ATOM 151 N PRO A 13 4.384 -0.495 -4.376 1.00 0.00 N ATOM 152 CA PRO A 13 5.285 -0.204 -5.489 1.00 0.00 C ATOM 153 C PRO A 13 6.765 -0.049 -5.079 1.00 0.00 C ATOM 154 O PRO A 13 7.617 0.110 -5.956 1.00 0.00 O ATOM 155 CB PRO A 13 4.702 1.037 -6.176 1.00 0.00 C ATOM 156 CG PRO A 13 3.885 1.738 -5.092 1.00 0.00 C ATOM 157 CD PRO A 13 3.511 0.639 -4.105 1.00 0.00 C ATOM 0 HA PRO A 13 5.330 -1.048 -6.177 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.491 1.685 -6.557 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.077 0.762 -7.026 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.465 2.523 -4.607 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.997 2.211 -5.511 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.635 0.984 -3.079 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.465 0.356 -4.222 1.00 0.00 H new ATOM 165 N TYR A 14 7.090 -0.116 -3.778 1.00 0.00 N ATOM 166 CA TYR A 14 8.460 0.025 -3.246 1.00 0.00 C ATOM 167 C TYR A 14 8.938 -1.162 -2.389 1.00 0.00 C ATOM 168 O TYR A 14 10.145 -1.423 -2.356 1.00 0.00 O ATOM 169 CB TYR A 14 8.554 1.308 -2.412 1.00 0.00 C ATOM 170 CG TYR A 14 8.446 2.597 -3.202 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.179 3.088 -3.563 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.608 3.308 -3.562 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.072 4.269 -4.321 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.503 4.509 -4.291 1.00 0.00 C ATOM 175 CZ TYR A 14 8.233 4.986 -4.684 1.00 0.00 C ATOM 176 OH TYR A 14 8.119 6.128 -5.417 1.00 0.00 O ATOM 0 H TYR A 14 6.394 -0.273 -3.049 1.00 0.00 H new ATOM 0 HA TYR A 14 9.115 0.060 -4.117 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.765 1.293 -1.661 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.504 1.306 -1.877 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.288 2.559 -3.259 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.580 2.932 -3.279 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.100 4.628 -4.626 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.393 5.064 -4.549 1.00 0.00 H new ATOM 0 HH TYR A 14 9.010 6.501 -5.582 1.00 0.00 H new ATOM 186 N CYS A 15 8.031 -1.872 -1.703 1.00 0.00 N ATOM 187 CA CYS A 15 8.362 -3.008 -0.830 1.00 0.00 C ATOM 188 C CYS A 15 7.449 -4.239 -1.033 1.00 0.00 C ATOM 189 O CYS A 15 6.589 -4.280 -1.913 1.00 0.00 O ATOM 190 CB CYS A 15 8.464 -2.529 0.633 1.00 0.00 C ATOM 191 SG CYS A 15 6.845 -2.255 1.408 1.00 0.00 S ATOM 0 H CYS A 15 7.032 -1.670 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 15 9.343 -3.383 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.017 -3.268 1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.038 -1.603 0.666 1.00 0.00 H new ATOM 0 HG CYS A 15 6.088 -1.571 0.602 1.00 0.00 H new ATOM 196 N ASP A 16 7.688 -5.286 -0.242 1.00 0.00 N ATOM 197 CA ASP A 16 7.005 -6.579 -0.347 1.00 0.00 C ATOM 198 C ASP A 16 5.570 -6.578 0.227 1.00 0.00 C ATOM 199 O ASP A 16 4.785 -7.480 -0.078 1.00 0.00 O ATOM 200 CB ASP A 16 7.887 -7.626 0.353 1.00 0.00 C ATOM 201 CG ASP A 16 7.401 -9.068 0.133 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.278 -9.483 -1.044 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.164 -9.792 1.128 1.00 0.00 O ATOM 0 H ASP A 16 8.379 -5.259 0.508 1.00 0.00 H new ATOM 0 HA ASP A 16 6.874 -6.816 -1.403 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.910 -7.534 -0.013 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.911 -7.416 1.422 1.00 0.00 H new ATOM 208 N PHE A 17 5.216 -5.577 1.041 1.00 0.00 N ATOM 209 CA PHE A 17 3.990 -5.548 1.851 1.00 0.00 C ATOM 210 C PHE A 17 2.679 -5.372 1.053 1.00 0.00 C ATOM 211 O PHE A 17 2.644 -4.743 -0.010 1.00 0.00 O ATOM 212 CB PHE A 17 4.157 -4.470 2.935 1.00 0.00 C ATOM 213 CG PHE A 17 3.111 -4.497 4.035 1.00 0.00 C ATOM 214 CD1 PHE A 17 3.046 -5.589 4.923 1.00 0.00 C ATOM 215 CD2 PHE A 17 2.211 -3.425 4.184 1.00 0.00 C ATOM 216 CE1 PHE A 17 2.077 -5.614 5.943 1.00 0.00 C ATOM 217 CE2 PHE A 17 1.245 -3.447 5.204 1.00 0.00 C ATOM 218 CZ PHE A 17 1.175 -4.543 6.082 1.00 0.00 C ATOM 0 H PHE A 17 5.789 -4.741 1.159 1.00 0.00 H new ATOM 0 HA PHE A 17 3.873 -6.534 2.301 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.142 -4.582 3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.135 -3.490 2.458 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.742 -6.409 4.821 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.263 -2.582 3.511 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.026 -6.455 6.619 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.556 -2.622 5.314 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.429 -4.563 6.863 1.00 0.00 H new ATOM 228 N TYR A 18 1.588 -5.925 1.601 1.00 0.00 N ATOM 229 CA TYR A 18 0.247 -5.949 1.000 1.00 0.00 C ATOM 230 C TYR A 18 -0.784 -5.025 1.665 1.00 0.00 C ATOM 231 O TYR A 18 -0.741 -4.777 2.872 1.00 0.00 O ATOM 232 CB TYR A 18 -0.288 -7.386 1.005 1.00 0.00 C ATOM 233 CG TYR A 18 0.540 -8.317 0.156 1.00 0.00 C ATOM 234 CD1 TYR A 18 0.482 -8.193 -1.242 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.414 -9.247 0.748 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.304 -8.980 -2.056 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.222 -10.060 -0.067 1.00 0.00 C ATOM 238 CZ TYR A 18 2.166 -9.936 -1.474 1.00 0.00 C ATOM 239 OH TYR A 18 2.948 -10.719 -2.266 1.00 0.00 O ATOM 0 H TYR A 18 1.617 -6.386 2.511 1.00 0.00 H new ATOM 0 HA TYR A 18 0.376 -5.567 -0.013 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.310 -7.758 2.029 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.316 -7.388 0.643 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.201 -7.487 -1.691 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.464 -9.336 1.823 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.280 -8.857 -3.129 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.887 -10.781 0.384 1.00 0.00 H new ATOM 0 HH TYR A 18 3.481 -11.321 -1.706 1.00 0.00 H new ATOM 352 N LEU A 26 -3.508 3.805 0.887 1.00 0.00 N ATOM 353 CA LEU A 26 -2.244 3.249 0.388 1.00 0.00 C ATOM 354 C LEU A 26 -1.209 4.364 0.153 1.00 0.00 C ATOM 355 O LEU A 26 -0.019 4.183 0.416 1.00 0.00 O ATOM 356 CB LEU A 26 -2.551 2.448 -0.893 1.00 0.00 C ATOM 357 CG LEU A 26 -1.311 2.027 -1.699 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.368 1.116 -0.915 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.762 1.313 -2.971 1.00 0.00 C ATOM 0 HA LEU A 26 -1.800 2.581 1.126 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.112 1.554 -0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.198 3.047 -1.534 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.755 2.934 -1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.487 0.854 -1.538 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.020 1.635 -0.022 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.897 0.208 -0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.888 1.011 -3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.344 0.430 -2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.376 1.987 -3.568 1.00 0.00 H new ATOM 371 N GLN A 27 -1.652 5.543 -0.291 1.00 0.00 N ATOM 372 CA GLN A 27 -0.778 6.679 -0.579 1.00 0.00 C ATOM 373 C GLN A 27 0.009 7.144 0.663 1.00 0.00 C ATOM 374 O GLN A 27 1.156 7.561 0.523 1.00 0.00 O ATOM 375 CB GLN A 27 -1.608 7.807 -1.213 1.00 0.00 C ATOM 376 CG GLN A 27 -0.731 8.772 -2.024 1.00 0.00 C ATOM 377 CD GLN A 27 -1.535 9.825 -2.793 1.00 0.00 C ATOM 378 OE1 GLN A 27 -2.729 10.030 -2.603 1.00 0.00 O ATOM 379 NE2 GLN A 27 -0.913 10.526 -3.717 1.00 0.00 N ATOM 0 H GLN A 27 -2.639 5.736 -0.462 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.017 6.366 -1.294 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.371 7.377 -1.862 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.129 8.359 -0.431 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.038 9.276 -1.350 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.129 8.199 -2.729 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.080 10.372 -3.892 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.424 11.223 -4.258 1.00 0.00 H new ATOM 388 N ARG A 28 -0.540 6.964 1.877 1.00 0.00 N ATOM 389 CA ARG A 28 0.152 7.188 3.169 1.00 0.00 C ATOM 390 C ARG A 28 1.442 6.366 3.293 1.00 0.00 C ATOM 391 O ARG A 28 2.485 6.892 3.683 1.00 0.00 O ATOM 392 CB ARG A 28 -0.774 6.836 4.354 1.00 0.00 C ATOM 393 CG ARG A 28 -2.168 7.476 4.286 1.00 0.00 C ATOM 394 CD ARG A 28 -2.995 7.151 5.539 1.00 0.00 C ATOM 395 NE ARG A 28 -4.432 7.421 5.338 1.00 0.00 N ATOM 396 CZ ARG A 28 -5.068 8.574 5.370 1.00 0.00 C ATOM 397 NH1 ARG A 28 -4.482 9.707 5.638 1.00 0.00 N ATOM 398 NH2 ARG A 28 -6.343 8.578 5.120 1.00 0.00 N ATOM 0 H ARG A 28 -1.503 6.650 1.995 1.00 0.00 H new ATOM 0 HA ARG A 28 0.413 8.246 3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.887 5.753 4.400 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.291 7.146 5.281 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.069 8.557 4.183 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.692 7.118 3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.857 6.103 5.803 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.629 7.742 6.378 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.012 6.603 5.148 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.482 9.729 5.836 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.024 10.571 5.649 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.824 7.704 4.907 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.863 9.455 5.137 1.00 0.00 H new ATOM 412 N HIS A 29 1.372 5.085 2.931 1.00 0.00 N ATOM 413 CA HIS A 29 2.492 4.137 2.964 1.00 0.00 C ATOM 414 C HIS A 29 3.494 4.375 1.820 1.00 0.00 C ATOM 415 O HIS A 29 4.697 4.188 1.991 1.00 0.00 O ATOM 416 CB HIS A 29 1.909 2.716 2.928 1.00 0.00 C ATOM 417 CG HIS A 29 2.945 1.620 2.893 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.523 1.003 3.979 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.461 1.028 1.773 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.371 0.064 3.533 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.395 0.051 2.178 1.00 0.00 N ATOM 0 H HIS A 29 0.507 4.662 2.595 1.00 0.00 H new ATOM 0 HA HIS A 29 3.063 4.282 3.881 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.276 2.573 3.804 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.267 2.621 2.052 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.338 1.223 4.958 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.198 1.267 0.753 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.953 -0.590 4.165 1.00 0.00 H new ATOM 429 N ILE A 30 3.023 4.831 0.659 1.00 0.00 N ATOM 430 CA ILE A 30 3.888 5.163 -0.485 1.00 0.00 C ATOM 431 C ILE A 30 4.681 6.448 -0.232 1.00 0.00 C ATOM 432 O ILE A 30 5.902 6.466 -0.389 1.00 0.00 O ATOM 433 CB ILE A 30 3.040 5.246 -1.765 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.558 3.831 -2.142 1.00 0.00 C ATOM 435 CG2 ILE A 30 3.853 5.882 -2.899 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.545 3.847 -3.285 1.00 0.00 C ATOM 0 H ILE A 30 2.030 4.982 0.480 1.00 0.00 H new ATOM 0 HA ILE A 30 4.625 4.371 -0.615 1.00 0.00 H new ATOM 0 HB ILE A 30 2.168 5.877 -1.593 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.416 3.222 -2.428 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.109 3.358 -1.269 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.241 5.935 -3.800 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.159 6.887 -2.608 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.738 5.277 -3.096 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.237 2.826 -3.512 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.674 4.432 -2.991 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.001 4.294 -4.169 1.00 0.00 H new ATOM 448 N TRP A 31 4.008 7.502 0.231 1.00 0.00 N ATOM 449 CA TRP A 31 4.643 8.754 0.673 1.00 0.00 C ATOM 450 C TRP A 31 5.755 8.528 1.715 1.00 0.00 C ATOM 451 O TRP A 31 6.729 9.280 1.751 1.00 0.00 O ATOM 452 CB TRP A 31 3.571 9.686 1.253 1.00 0.00 C ATOM 453 CG TRP A 31 2.784 10.499 0.268 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.247 10.983 -0.907 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.407 10.980 0.378 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.263 11.714 -1.531 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.109 11.762 -0.780 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.379 10.844 1.338 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.138 12.376 -0.974 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.882 11.442 1.147 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.142 12.209 -0.004 1.00 0.00 C ATOM 0 H TRP A 31 2.991 7.515 0.313 1.00 0.00 H new ATOM 0 HA TRP A 31 5.115 9.205 -0.200 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.872 9.083 1.832 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.055 10.370 1.950 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.241 10.820 -1.297 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.374 12.165 -2.439 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.564 10.271 2.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.324 12.969 -1.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.655 11.311 1.890 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.110 12.668 -0.142 1.00 0.00 H new ATOM 472 N ALA A 32 5.654 7.466 2.520 1.00 0.00 N ATOM 473 CA ALA A 32 6.680 7.089 3.493 1.00 0.00 C ATOM 474 C ALA A 32 7.958 6.538 2.823 1.00 0.00 C ATOM 475 O ALA A 32 9.066 6.867 3.256 1.00 0.00 O ATOM 476 CB ALA A 32 6.070 6.085 4.476 1.00 0.00 C ATOM 0 H ALA A 32 4.850 6.839 2.513 1.00 0.00 H new ATOM 0 HA ALA A 32 7.001 7.980 4.033 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.821 5.792 5.210 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.223 6.544 4.987 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.731 5.203 3.932 1.00 0.00 H new ATOM 482 N HIS A 33 7.828 5.771 1.733 1.00 0.00 N ATOM 483 CA HIS A 33 8.962 5.342 0.900 1.00 0.00 C ATOM 484 C HIS A 33 9.570 6.504 0.093 1.00 0.00 C ATOM 485 O HIS A 33 10.786 6.561 -0.093 1.00 0.00 O ATOM 486 CB HIS A 33 8.524 4.217 -0.044 1.00 0.00 C ATOM 487 CG HIS A 33 8.153 2.933 0.649 1.00 0.00 C ATOM 488 ND1 HIS A 33 9.011 2.104 1.334 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.938 2.307 0.605 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.339 1.001 1.694 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.062 1.054 1.243 1.00 0.00 N ATOM 0 H HIS A 33 6.927 5.427 1.401 1.00 0.00 H new ATOM 0 HA HIS A 33 9.738 4.976 1.573 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.670 4.561 -0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.331 4.015 -0.748 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.038 2.703 0.159 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.757 0.184 2.264 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.342 0.339 1.344 1.00 0.00 H new ATOM 499 N GLU A 34 8.749 7.473 -0.326 1.00 0.00 N ATOM 500 CA GLU A 34 9.204 8.746 -0.917 1.00 0.00 C ATOM 501 C GLU A 34 9.839 9.718 0.109 1.00 0.00 C ATOM 502 O GLU A 34 10.342 10.779 -0.273 1.00 0.00 O ATOM 503 CB GLU A 34 8.049 9.426 -1.674 1.00 0.00 C ATOM 504 CG GLU A 34 7.574 8.616 -2.886 1.00 0.00 C ATOM 505 CD GLU A 34 6.585 9.439 -3.733 1.00 0.00 C ATOM 506 OE1 GLU A 34 5.387 9.518 -3.369 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.000 10.030 -4.760 1.00 0.00 O ATOM 0 H GLU A 34 7.734 7.398 -0.265 1.00 0.00 H new ATOM 0 HA GLU A 34 10.000 8.493 -1.617 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.212 9.575 -0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.370 10.413 -2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.430 8.327 -3.495 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.096 7.696 -2.551 1.00 0.00 H new ATOM 514 N GLY A 35 9.855 9.367 1.402 1.00 0.00 N ATOM 515 CA GLY A 35 10.526 10.124 2.467 1.00 0.00 C ATOM 516 C GLY A 35 9.773 11.366 2.964 1.00 0.00 C ATOM 517 O GLY A 35 10.383 12.244 3.578 1.00 0.00 O ATOM 0 H GLY A 35 9.389 8.527 1.745 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.693 9.458 3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.507 10.434 2.107 1.00 0.00 H new