USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 145 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 Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 24 CYS SG : rot 180:sc= -0.196 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.655 2.065 -0.216 1.00 0.00 N ATOM 142 CA ALA A 9 -12.567 2.775 -0.873 1.00 0.00 C ATOM 143 C ALA A 9 -11.286 2.648 -0.061 1.00 0.00 C ATOM 144 O ALA A 9 -10.218 2.354 -0.598 1.00 0.00 O ATOM 145 CB ALA A 9 -12.931 4.241 -1.070 1.00 0.00 C ATOM 0 HA ALA A 9 -12.401 2.327 -1.853 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.107 4.757 -1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.826 4.314 -1.688 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.121 4.702 -0.101 1.00 0.00 H new ATOM 151 N GLN A 10 -11.408 2.831 1.247 1.00 0.00 N ATOM 152 CA GLN A 10 -10.257 2.792 2.138 1.00 0.00 C ATOM 153 C GLN A 10 -9.709 1.379 2.285 1.00 0.00 C ATOM 154 O GLN A 10 -8.549 1.195 2.647 1.00 0.00 O ATOM 155 CB GLN A 10 -10.620 3.369 3.503 1.00 0.00 C ATOM 156 CG GLN A 10 -10.976 4.843 3.450 1.00 0.00 C ATOM 157 CD GLN A 10 -11.284 5.427 4.810 1.00 0.00 C ATOM 158 OE1 GLN A 10 -11.771 4.735 5.705 1.00 0.00 O ATOM 159 NE2 GLN A 10 -11.002 6.707 4.973 1.00 0.00 N ATOM 0 H GLN A 10 -12.296 3.009 1.716 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.473 3.405 1.693 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.462 2.812 3.914 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -9.782 3.228 4.185 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -10.149 5.395 3.003 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.839 4.979 2.799 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -10.599 7.242 4.204 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -11.187 7.160 5.868 1.00 0.00 H new ATOM 168 N ARG A 11 -10.538 0.379 2.002 1.00 0.00 N ATOM 169 CA ARG A 11 -10.069 -0.999 2.028 1.00 0.00 C ATOM 170 C ARG A 11 -9.176 -1.263 0.821 1.00 0.00 C ATOM 171 O ARG A 11 -8.319 -2.141 0.852 1.00 0.00 O ATOM 172 CB ARG A 11 -11.237 -1.993 2.073 1.00 0.00 C ATOM 173 CG ARG A 11 -12.014 -2.115 0.775 1.00 0.00 C ATOM 174 CD ARG A 11 -13.153 -3.111 0.912 1.00 0.00 C ATOM 175 NE ARG A 11 -13.928 -3.236 -0.320 1.00 0.00 N ATOM 176 CZ ARG A 11 -15.014 -3.998 -0.442 1.00 0.00 C ATOM 177 NH1 ARG A 11 -15.470 -4.691 0.597 1.00 0.00 N ATOM 178 NH2 ARG A 11 -15.649 -4.055 -1.607 1.00 0.00 N ATOM 0 H ARG A 11 -11.521 0.495 1.756 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.488 -1.146 2.939 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.850 -2.976 2.343 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.923 -1.692 2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.411 -1.140 0.492 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.345 -2.431 -0.025 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.750 -4.086 1.186 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -13.811 -2.799 1.723 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.619 -2.708 -1.136 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.988 -4.641 1.494 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -16.302 -5.272 0.497 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.305 -3.517 -2.402 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.481 -4.637 -1.706 1.00 0.00 H new ATOM 192 N ILE A 12 -9.366 -0.474 -0.234 1.00 0.00 N ATOM 193 CA ILE A 12 -8.524 -0.562 -1.417 1.00 0.00 C ATOM 194 C ILE A 12 -7.204 0.158 -1.164 1.00 0.00 C ATOM 195 O ILE A 12 -6.148 -0.268 -1.636 1.00 0.00 O ATOM 196 CB ILE A 12 -9.219 0.048 -2.656 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.532 -0.687 -2.945 1.00 0.00 C ATOM 198 CG2 ILE A 12 -8.300 -0.006 -3.870 1.00 0.00 C ATOM 199 CD1 ILE A 12 -11.307 -0.113 -4.113 1.00 0.00 C ATOM 0 H ILE A 12 -10.098 0.234 -0.290 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.339 -1.617 -1.619 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.444 1.093 -2.445 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.314 -1.736 -3.145 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -11.159 -0.656 -2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.808 0.428 -4.731 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.390 0.558 -3.663 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.043 -1.043 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -12.224 -0.684 -4.257 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.557 0.928 -3.908 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.699 -0.169 -5.016 1.00 0.00 H new ATOM 211 N LEU A 13 -7.274 1.241 -0.391 1.00 0.00 N ATOM 212 CA LEU A 13 -6.089 1.999 -0.012 1.00 0.00 C ATOM 213 C LEU A 13 -5.088 1.115 0.726 1.00 0.00 C ATOM 214 O LEU A 13 -3.891 1.388 0.723 1.00 0.00 O ATOM 215 CB LEU A 13 -6.467 3.197 0.866 1.00 0.00 C ATOM 216 CG LEU A 13 -7.354 4.254 0.200 1.00 0.00 C ATOM 217 CD1 LEU A 13 -7.652 5.386 1.171 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.693 4.794 -1.058 1.00 0.00 C ATOM 0 H LEU A 13 -8.146 1.613 -0.014 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.624 2.365 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.979 2.826 1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.550 3.679 1.205 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.295 3.783 -0.083 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.283 6.128 0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.169 4.989 2.045 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.718 5.853 1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.339 5.543 -1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.737 5.249 -0.800 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.529 3.978 -1.762 1.00 0.00 H new ATOM 230 N ILE A 14 -5.586 0.048 1.344 1.00 0.00 N ATOM 231 CA ILE A 14 -4.736 -0.902 2.052 1.00 0.00 C ATOM 232 C ILE A 14 -3.788 -1.603 1.081 1.00 0.00 C ATOM 233 O ILE A 14 -2.589 -1.699 1.330 1.00 0.00 O ATOM 234 CB ILE A 14 -5.577 -1.961 2.795 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.559 -1.279 3.752 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.671 -2.922 3.556 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.525 -2.236 4.412 1.00 0.00 C ATOM 0 H ILE A 14 -6.580 -0.181 1.368 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.156 -0.338 2.783 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.146 -2.533 2.062 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.996 -0.755 4.524 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.125 -0.526 3.203 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.280 -3.663 4.075 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.005 -3.426 2.856 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.079 -2.366 4.283 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.189 -1.682 5.075 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.115 -2.742 3.648 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.968 -2.974 4.989 1.00 0.00 H new ATOM 249 N PHE A 15 -4.333 -2.069 -0.034 1.00 0.00 N ATOM 250 CA PHE A 15 -3.540 -2.749 -1.053 1.00 0.00 C ATOM 251 C PHE A 15 -2.513 -1.794 -1.642 1.00 0.00 C ATOM 252 O PHE A 15 -1.361 -2.163 -1.880 1.00 0.00 O ATOM 253 CB PHE A 15 -4.444 -3.291 -2.162 1.00 0.00 C ATOM 254 CG PHE A 15 -5.430 -4.319 -1.687 1.00 0.00 C ATOM 255 CD1 PHE A 15 -6.647 -3.933 -1.150 1.00 0.00 C ATOM 256 CD2 PHE A 15 -5.140 -5.669 -1.776 1.00 0.00 C ATOM 257 CE1 PHE A 15 -7.556 -4.874 -0.711 1.00 0.00 C ATOM 258 CE2 PHE A 15 -6.045 -6.615 -1.339 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.256 -6.217 -0.807 1.00 0.00 C ATOM 0 H PHE A 15 -5.325 -1.989 -0.258 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.021 -3.585 -0.585 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.987 -2.461 -2.614 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.823 -3.729 -2.943 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -6.887 -2.883 -1.074 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.195 -5.986 -2.192 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.501 -4.559 -0.293 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.806 -7.666 -1.413 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.967 -6.956 -0.467 1.00 0.00 H new ATOM 269 N LEU A 16 -2.943 -0.556 -1.860 1.00 0.00 N ATOM 270 CA LEU A 16 -2.059 0.485 -2.368 1.00 0.00 C ATOM 271 C LEU A 16 -0.973 0.789 -1.348 1.00 0.00 C ATOM 272 O LEU A 16 0.180 1.010 -1.700 1.00 0.00 O ATOM 273 CB LEU A 16 -2.852 1.755 -2.678 1.00 0.00 C ATOM 274 CG LEU A 16 -4.104 1.544 -3.528 1.00 0.00 C ATOM 275 CD1 LEU A 16 -4.798 2.870 -3.785 1.00 0.00 C ATOM 276 CD2 LEU A 16 -3.756 0.858 -4.842 1.00 0.00 C ATOM 0 H LEU A 16 -3.901 -0.249 -1.692 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.596 0.129 -3.288 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.144 2.221 -1.737 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.197 2.458 -3.192 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.787 0.896 -2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.688 2.703 -4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.086 3.320 -2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.119 3.540 -4.313 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.663 0.718 -5.431 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.053 1.476 -5.400 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.303 -0.112 -4.637 1.00 0.00 H new ATOM 288 N LEU A 17 -1.358 0.788 -0.080 1.00 0.00 N ATOM 289 CA LEU A 17 -0.426 1.003 1.018 1.00 0.00 C ATOM 290 C LEU A 17 0.667 -0.058 1.015 1.00 0.00 C ATOM 291 O LEU A 17 1.857 0.261 1.081 1.00 0.00 O ATOM 292 CB LEU A 17 -1.180 0.978 2.349 1.00 0.00 C ATOM 293 CG LEU A 17 -0.314 1.128 3.595 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.446 2.442 3.556 1.00 0.00 C ATOM 295 CD2 LEU A 17 -1.174 1.041 4.844 1.00 0.00 C ATOM 0 H LEU A 17 -2.322 0.639 0.216 1.00 0.00 H new ATOM 0 HA LEU A 17 0.044 1.978 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.920 1.779 2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.728 0.038 2.419 1.00 0.00 H new ATOM 0 HG LEU A 17 0.412 0.315 3.619 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.060 2.534 4.452 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.086 2.466 2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.261 3.270 3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.545 1.149 5.727 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.919 1.837 4.829 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.677 0.074 4.873 1.00 0.00 H new ATOM 307 N GLU A 18 0.255 -1.318 0.925 1.00 0.00 N ATOM 308 CA GLU A 18 1.195 -2.436 0.879 1.00 0.00 C ATOM 309 C GLU A 18 2.101 -2.335 -0.343 1.00 0.00 C ATOM 310 O GLU A 18 3.223 -2.845 -0.346 1.00 0.00 O ATOM 311 CB GLU A 18 0.454 -3.774 0.870 1.00 0.00 C ATOM 312 CG GLU A 18 -0.469 -3.968 2.061 1.00 0.00 C ATOM 313 CD GLU A 18 -0.890 -5.411 2.244 1.00 0.00 C ATOM 314 OE1 GLU A 18 -1.782 -5.880 1.510 1.00 0.00 O ATOM 315 OE2 GLU A 18 -0.320 -6.089 3.126 1.00 0.00 O ATOM 0 H GLU A 18 -0.726 -1.593 0.882 1.00 0.00 H new ATOM 0 HA GLU A 18 1.812 -2.386 1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.130 -3.850 -0.047 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.184 -4.583 0.851 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.033 -3.623 2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.356 -3.348 1.933 1.00 0.00 H new ATOM 322 N PHE A 19 1.609 -1.679 -1.383 1.00 0.00 N ATOM 323 CA PHE A 19 2.402 -1.435 -2.573 1.00 0.00 C ATOM 324 C PHE A 19 3.399 -0.309 -2.315 1.00 0.00 C ATOM 325 O PHE A 19 4.586 -0.444 -2.596 1.00 0.00 O ATOM 326 CB PHE A 19 1.490 -1.081 -3.754 1.00 0.00 C ATOM 327 CG PHE A 19 2.223 -0.891 -5.051 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.492 -1.973 -5.874 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.642 0.368 -5.448 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.168 -1.802 -7.066 1.00 0.00 C ATOM 331 CE2 PHE A 19 3.317 0.545 -6.638 1.00 0.00 C ATOM 332 CZ PHE A 19 3.581 -0.541 -7.449 1.00 0.00 C ATOM 0 H PHE A 19 0.661 -1.306 -1.424 1.00 0.00 H new ATOM 0 HA PHE A 19 2.954 -2.341 -2.821 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.749 -1.871 -3.878 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.945 -0.167 -3.519 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.169 -2.961 -5.580 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.438 1.221 -4.818 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.373 -2.653 -7.698 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.639 1.532 -6.935 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.109 -0.405 -8.381 1.00 0.00 H new ATOM 342 N LEU A 20 2.909 0.785 -1.744 1.00 0.00 N ATOM 343 CA LEU A 20 3.722 1.974 -1.501 1.00 0.00 C ATOM 344 C LEU A 20 4.891 1.691 -0.563 1.00 0.00 C ATOM 345 O LEU A 20 5.989 2.207 -0.768 1.00 0.00 O ATOM 346 CB LEU A 20 2.857 3.096 -0.925 1.00 0.00 C ATOM 347 CG LEU A 20 1.727 3.578 -1.837 1.00 0.00 C ATOM 348 CD1 LEU A 20 0.843 4.569 -1.102 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.286 4.201 -3.109 1.00 0.00 C ATOM 0 H LEU A 20 1.940 0.874 -1.437 1.00 0.00 H new ATOM 0 HA LEU A 20 4.136 2.283 -2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.424 2.754 0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.499 3.944 -0.689 1.00 0.00 H new ATOM 0 HG LEU A 20 1.123 2.716 -2.120 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.043 4.903 -1.763 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.411 4.089 -0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.439 5.427 -0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.464 4.536 -3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.916 5.052 -2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.879 3.461 -3.646 1.00 0.00 H new ATOM 361 N LEU A 21 4.670 0.862 0.455 1.00 0.00 N ATOM 362 CA LEU A 21 5.722 0.564 1.427 1.00 0.00 C ATOM 363 C LEU A 21 6.817 -0.308 0.815 1.00 0.00 C ATOM 364 O LEU A 21 7.859 -0.534 1.428 1.00 0.00 O ATOM 365 CB LEU A 21 5.142 -0.079 2.696 1.00 0.00 C ATOM 366 CG LEU A 21 4.310 -1.349 2.504 1.00 0.00 C ATOM 367 CD1 LEU A 21 5.195 -2.575 2.334 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.360 -1.540 3.677 1.00 0.00 C ATOM 0 H LEU A 21 3.783 0.389 0.628 1.00 0.00 H new ATOM 0 HA LEU A 21 6.180 1.510 1.715 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.968 -0.312 3.368 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.521 0.662 3.200 1.00 0.00 H new ATOM 0 HG LEU A 21 3.727 -1.231 1.591 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.571 -3.459 2.200 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.833 -2.445 1.459 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.816 -2.701 3.221 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.775 -2.447 3.527 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.934 -1.627 4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.690 -0.683 3.746 1.00 0.00 H new ATOM 380 N ASP A 22 6.568 -0.811 -0.383 1.00 0.00 N ATOM 381 CA ASP A 22 7.580 -1.550 -1.130 1.00 0.00 C ATOM 382 C ASP A 22 8.122 -0.686 -2.258 1.00 0.00 C ATOM 383 O ASP A 22 9.323 -0.660 -2.524 1.00 0.00 O ATOM 384 CB ASP A 22 6.994 -2.839 -1.703 1.00 0.00 C ATOM 385 CG ASP A 22 8.026 -3.651 -2.462 1.00 0.00 C ATOM 386 OD1 ASP A 22 8.790 -4.398 -1.814 1.00 0.00 O ATOM 387 OD2 ASP A 22 8.084 -3.543 -3.706 1.00 0.00 O ATOM 0 H ASP A 22 5.672 -0.722 -0.862 1.00 0.00 H new ATOM 0 HA ASP A 22 8.391 -1.810 -0.450 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.585 -3.442 -0.892 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.166 -2.595 -2.368 1.00 0.00 H new ATOM 392 N PHE A 23 7.216 0.036 -2.899 1.00 0.00 N ATOM 393 CA PHE A 23 7.542 0.918 -4.017 1.00 0.00 C ATOM 394 C PHE A 23 8.434 2.073 -3.562 1.00 0.00 C ATOM 395 O PHE A 23 9.076 2.737 -4.378 1.00 0.00 O ATOM 396 CB PHE A 23 6.243 1.458 -4.615 1.00 0.00 C ATOM 397 CG PHE A 23 6.396 2.111 -5.959 1.00 0.00 C ATOM 398 CD1 PHE A 23 6.759 1.366 -7.069 1.00 0.00 C ATOM 399 CD2 PHE A 23 6.164 3.469 -6.114 1.00 0.00 C ATOM 400 CE1 PHE A 23 6.891 1.961 -8.309 1.00 0.00 C ATOM 401 CE2 PHE A 23 6.292 4.070 -7.353 1.00 0.00 C ATOM 402 CZ PHE A 23 6.656 3.315 -8.450 1.00 0.00 C ATOM 0 H PHE A 23 6.225 0.029 -2.659 1.00 0.00 H new ATOM 0 HA PHE A 23 8.091 0.352 -4.770 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.531 0.638 -4.704 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.812 2.181 -3.922 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.941 0.307 -6.964 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.880 4.064 -5.258 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.177 1.369 -9.166 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.107 5.128 -7.462 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.757 3.783 -9.418 1.00 0.00 H new ATOM 412 N CYS A 24 8.471 2.298 -2.254 1.00 0.00 N ATOM 413 CA CYS A 24 9.295 3.351 -1.663 1.00 0.00 C ATOM 414 C CYS A 24 10.780 3.097 -1.906 1.00 0.00 C ATOM 415 O CYS A 24 11.613 3.980 -1.705 1.00 0.00 O ATOM 416 CB CYS A 24 9.029 3.442 -0.163 1.00 0.00 C ATOM 417 SG CYS A 24 9.511 1.965 0.758 1.00 0.00 S ATOM 0 H CYS A 24 7.934 1.760 -1.574 1.00 0.00 H new ATOM 0 HA CYS A 24 9.027 4.293 -2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.566 4.301 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.967 3.627 -0.003 1.00 0.00 H new ATOM 0 HG CYS A 24 9.250 2.136 2.020 1.00 0.00 H new