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= -0.247 X(o=-0.25,f=-0.55) USER MOD Single : A 24 CYS SG : rot -26:sc= 0.0512 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.791 1.847 -0.767 1.00 0.00 N ATOM 142 CA ALA A 9 -12.635 2.499 -1.369 1.00 0.00 C ATOM 143 C ALA A 9 -11.483 2.565 -0.374 1.00 0.00 C ATOM 144 O ALA A 9 -10.314 2.631 -0.753 1.00 0.00 O ATOM 145 CB ALA A 9 -13.002 3.892 -1.857 1.00 0.00 C ATOM 0 HA ALA A 9 -12.314 1.909 -2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.127 4.364 -2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.795 3.820 -2.602 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.348 4.493 -1.016 1.00 0.00 H new ATOM 151 N GLN A 10 -11.825 2.523 0.906 1.00 0.00 N ATOM 152 CA GLN A 10 -10.827 2.571 1.966 1.00 0.00 C ATOM 153 C GLN A 10 -10.132 1.225 2.138 1.00 0.00 C ATOM 154 O GLN A 10 -9.090 1.139 2.787 1.00 0.00 O ATOM 155 CB GLN A 10 -11.463 3.012 3.283 1.00 0.00 C ATOM 156 CG GLN A 10 -11.859 4.479 3.299 1.00 0.00 C ATOM 157 CD GLN A 10 -10.671 5.401 3.102 1.00 0.00 C ATOM 158 OE1 GLN A 10 -10.326 5.766 1.977 1.00 0.00 O ATOM 159 NE2 GLN A 10 -10.038 5.785 4.195 1.00 0.00 N ATOM 0 H GLN A 10 -12.788 2.456 1.236 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.073 3.303 1.677 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.346 2.403 3.474 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.763 2.823 4.097 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.592 4.663 2.514 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.343 4.712 4.248 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -10.355 5.461 5.109 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.232 6.406 4.126 1.00 0.00 H new ATOM 168 N ARG A 11 -10.699 0.172 1.563 1.00 0.00 N ATOM 169 CA ARG A 11 -10.041 -1.127 1.591 1.00 0.00 C ATOM 170 C ARG A 11 -8.906 -1.127 0.573 1.00 0.00 C ATOM 171 O ARG A 11 -7.902 -1.816 0.738 1.00 0.00 O ATOM 172 CB ARG A 11 -11.030 -2.268 1.303 1.00 0.00 C ATOM 173 CG ARG A 11 -11.270 -2.530 -0.175 1.00 0.00 C ATOM 174 CD ARG A 11 -12.264 -3.657 -0.390 1.00 0.00 C ATOM 175 NE ARG A 11 -11.798 -4.926 0.166 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.378 -6.101 -0.075 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.430 -6.180 -0.886 1.00 0.00 N ATOM 178 NH2 ARG A 11 -11.895 -7.200 0.486 1.00 0.00 N ATOM 0 H ARG A 11 -11.597 0.190 1.080 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.640 -1.298 2.590 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.657 -3.182 1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.983 -2.036 1.778 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.641 -1.622 -0.650 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.326 -2.780 -0.659 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.216 -3.390 0.069 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.447 -3.777 -1.458 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.980 -4.911 0.775 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.798 -5.337 -1.328 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.869 -7.083 -1.066 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.082 -7.144 1.100 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.336 -8.102 0.304 1.00 0.00 H new ATOM 192 N ILE A 12 -9.071 -0.315 -0.469 1.00 0.00 N ATOM 193 CA ILE A 12 -8.053 -0.159 -1.499 1.00 0.00 C ATOM 194 C ILE A 12 -6.826 0.530 -0.912 1.00 0.00 C ATOM 195 O ILE A 12 -5.695 0.297 -1.341 1.00 0.00 O ATOM 196 CB ILE A 12 -8.591 0.660 -2.694 1.00 0.00 C ATOM 197 CG1 ILE A 12 -9.860 0.009 -3.250 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.535 0.785 -3.786 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.509 0.795 -4.371 1.00 0.00 C ATOM 0 H ILE A 12 -9.908 0.248 -0.620 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.778 -1.150 -1.860 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.834 1.663 -2.342 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.616 -0.990 -3.613 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.579 -0.113 -2.440 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.937 1.365 -4.616 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.655 1.287 -3.385 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.257 -0.208 -4.139 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.402 0.271 -4.713 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.786 1.785 -4.008 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.807 0.895 -5.199 1.00 0.00 H new ATOM 211 N LEU A 13 -7.071 1.369 0.090 1.00 0.00 N ATOM 212 CA LEU A 13 -6.013 2.055 0.817 1.00 0.00 C ATOM 213 C LEU A 13 -5.027 1.038 1.388 1.00 0.00 C ATOM 214 O LEU A 13 -3.823 1.273 1.394 1.00 0.00 O ATOM 215 CB LEU A 13 -6.643 2.922 1.931 1.00 0.00 C ATOM 216 CG LEU A 13 -5.712 3.851 2.742 1.00 0.00 C ATOM 217 CD1 LEU A 13 -4.882 3.074 3.756 1.00 0.00 C ATOM 218 CD2 LEU A 13 -4.808 4.655 1.822 1.00 0.00 C ATOM 0 H LEU A 13 -8.010 1.591 0.420 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.459 2.708 0.143 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.417 3.540 1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.141 2.253 2.633 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.349 4.542 3.293 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.241 3.763 4.306 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.545 2.561 4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.265 2.341 3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.163 5.300 2.419 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.194 3.976 1.230 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.417 5.266 1.156 1.00 0.00 H new ATOM 230 N ILE A 14 -5.545 -0.100 1.837 1.00 0.00 N ATOM 231 CA ILE A 14 -4.708 -1.163 2.386 1.00 0.00 C ATOM 232 C ILE A 14 -3.721 -1.665 1.333 1.00 0.00 C ATOM 233 O ILE A 14 -2.523 -1.778 1.589 1.00 0.00 O ATOM 234 CB ILE A 14 -5.562 -2.344 2.894 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.595 -1.852 3.914 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.673 -3.416 3.512 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.544 -2.932 4.394 1.00 0.00 C ATOM 0 H ILE A 14 -6.543 -0.311 1.832 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.158 -0.744 3.229 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.091 -2.781 2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.072 -1.433 4.774 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.175 -1.044 3.469 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.291 -4.242 3.865 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.971 -3.783 2.763 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.121 -2.992 4.350 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.245 -2.507 5.113 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.095 -3.336 3.545 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.975 -3.731 4.870 1.00 0.00 H new ATOM 249 N PHE A 15 -4.237 -1.933 0.139 1.00 0.00 N ATOM 250 CA PHE A 15 -3.415 -2.417 -0.964 1.00 0.00 C ATOM 251 C PHE A 15 -2.405 -1.359 -1.386 1.00 0.00 C ATOM 252 O PHE A 15 -1.234 -1.663 -1.610 1.00 0.00 O ATOM 253 CB PHE A 15 -4.290 -2.792 -2.166 1.00 0.00 C ATOM 254 CG PHE A 15 -5.266 -3.904 -1.895 1.00 0.00 C ATOM 255 CD1 PHE A 15 -6.503 -3.637 -1.334 1.00 0.00 C ATOM 256 CD2 PHE A 15 -4.949 -5.213 -2.213 1.00 0.00 C ATOM 257 CE1 PHE A 15 -7.403 -4.654 -1.089 1.00 0.00 C ATOM 258 CE2 PHE A 15 -5.845 -6.235 -1.971 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.075 -5.954 -1.411 1.00 0.00 C ATOM 0 H PHE A 15 -5.225 -1.823 -0.091 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.882 -3.303 -0.619 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.842 -1.909 -2.488 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.644 -3.084 -2.994 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -6.767 -2.620 -1.085 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.990 -5.438 -2.656 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.363 -4.432 -0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.584 -7.253 -2.220 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.779 -6.751 -1.225 1.00 0.00 H new ATOM 269 N LEU A 16 -2.858 -0.115 -1.481 1.00 0.00 N ATOM 270 CA LEU A 16 -1.997 0.972 -1.916 1.00 0.00 C ATOM 271 C LEU A 16 -0.946 1.268 -0.848 1.00 0.00 C ATOM 272 O LEU A 16 0.180 1.641 -1.165 1.00 0.00 O ATOM 273 CB LEU A 16 -2.838 2.210 -2.295 1.00 0.00 C ATOM 274 CG LEU A 16 -3.157 3.225 -1.193 1.00 0.00 C ATOM 275 CD1 LEU A 16 -1.963 4.125 -0.931 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.366 4.057 -1.593 1.00 0.00 C ATOM 0 H LEU A 16 -3.815 0.163 -1.263 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.460 0.676 -2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.316 2.737 -3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.783 1.858 -2.709 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.384 2.684 -0.275 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.211 4.838 -0.145 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.113 3.519 -0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.707 4.664 -1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.589 4.777 -0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.152 4.588 -2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.225 3.403 -1.740 1.00 0.00 H new ATOM 288 N LEU A 17 -1.311 1.075 0.415 1.00 0.00 N ATOM 289 CA LEU A 17 -0.373 1.236 1.514 1.00 0.00 C ATOM 290 C LEU A 17 0.775 0.248 1.366 1.00 0.00 C ATOM 291 O LEU A 17 1.944 0.635 1.351 1.00 0.00 O ATOM 292 CB LEU A 17 -1.085 1.020 2.850 1.00 0.00 C ATOM 293 CG LEU A 17 -0.193 1.080 4.088 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.468 2.442 4.203 1.00 0.00 C ATOM 295 CD2 LEU A 17 -1.006 0.770 5.332 1.00 0.00 C ATOM 0 H LEU A 17 -2.253 0.806 0.701 1.00 0.00 H new ATOM 0 HA LEU A 17 0.028 2.249 1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.867 1.772 2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.578 0.048 2.826 1.00 0.00 H new ATOM 0 HG LEU A 17 0.592 0.330 3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.100 2.466 5.091 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.078 2.626 3.319 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.299 3.213 4.282 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.361 0.815 6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.808 1.501 5.434 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.434 -0.229 5.248 1.00 0.00 H new ATOM 307 N GLU A 18 0.423 -1.025 1.233 1.00 0.00 N ATOM 308 CA GLU A 18 1.407 -2.079 1.032 1.00 0.00 C ATOM 309 C GLU A 18 2.170 -1.872 -0.273 1.00 0.00 C ATOM 310 O GLU A 18 3.340 -2.241 -0.384 1.00 0.00 O ATOM 311 CB GLU A 18 0.728 -3.447 1.039 1.00 0.00 C ATOM 312 CG GLU A 18 0.117 -3.807 2.381 1.00 0.00 C ATOM 313 CD GLU A 18 -0.208 -5.281 2.493 1.00 0.00 C ATOM 314 OE1 GLU A 18 -1.311 -5.691 2.077 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.644 -6.039 3.000 1.00 0.00 O ATOM 0 H GLU A 18 -0.543 -1.353 1.261 1.00 0.00 H new ATOM 0 HA GLU A 18 2.122 -2.037 1.854 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.051 -3.462 0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.458 -4.209 0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.807 -3.529 3.177 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.793 -3.225 2.530 1.00 0.00 H new ATOM 322 N PHE A 19 1.501 -1.273 -1.251 1.00 0.00 N ATOM 323 CA PHE A 19 2.126 -0.951 -2.525 1.00 0.00 C ATOM 324 C PHE A 19 3.234 0.073 -2.318 1.00 0.00 C ATOM 325 O PHE A 19 4.350 -0.115 -2.785 1.00 0.00 O ATOM 326 CB PHE A 19 1.084 -0.415 -3.512 1.00 0.00 C ATOM 327 CG PHE A 19 1.630 -0.133 -4.883 1.00 0.00 C ATOM 328 CD1 PHE A 19 1.680 -1.133 -5.840 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.094 1.130 -5.216 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.182 -0.880 -7.099 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.598 1.389 -6.474 1.00 0.00 C ATOM 332 CZ PHE A 19 2.643 0.383 -7.417 1.00 0.00 C ATOM 0 H PHE A 19 0.521 -1.000 -1.184 1.00 0.00 H new ATOM 0 HA PHE A 19 2.560 -1.860 -2.942 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.273 -1.138 -3.597 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.653 0.501 -3.108 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.322 -2.122 -5.597 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.061 1.921 -4.482 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.215 -1.669 -7.836 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.957 2.378 -6.720 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.038 0.582 -8.402 1.00 0.00 H new ATOM 342 N LEU A 20 2.917 1.147 -1.603 1.00 0.00 N ATOM 343 CA LEU A 20 3.887 2.197 -1.308 1.00 0.00 C ATOM 344 C LEU A 20 5.083 1.652 -0.533 1.00 0.00 C ATOM 345 O LEU A 20 6.222 2.057 -0.770 1.00 0.00 O ATOM 346 CB LEU A 20 3.216 3.317 -0.513 1.00 0.00 C ATOM 347 CG LEU A 20 2.604 4.456 -1.336 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.795 3.931 -2.512 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.726 5.315 -0.446 1.00 0.00 C ATOM 0 H LEU A 20 1.989 1.314 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 20 4.254 2.592 -2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.430 2.878 0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.953 3.743 0.168 1.00 0.00 H new ATOM 0 HG LEU A 20 3.421 5.055 -1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.378 4.769 -3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.441 3.346 -3.166 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.985 3.301 -2.144 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.292 6.124 -1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.927 4.705 -0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.326 5.735 0.361 1.00 0.00 H new ATOM 361 N LEU A 21 4.821 0.730 0.388 1.00 0.00 N ATOM 362 CA LEU A 21 5.882 0.122 1.185 1.00 0.00 C ATOM 363 C LEU A 21 6.822 -0.681 0.295 1.00 0.00 C ATOM 364 O LEU A 21 8.045 -0.562 0.390 1.00 0.00 O ATOM 365 CB LEU A 21 5.287 -0.790 2.260 1.00 0.00 C ATOM 366 CG LEU A 21 4.235 -0.136 3.152 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.684 -1.142 4.148 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.815 1.071 3.873 1.00 0.00 C ATOM 0 H LEU A 21 3.884 0.387 0.601 1.00 0.00 H new ATOM 0 HA LEU A 21 6.445 0.920 1.668 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.840 -1.657 1.773 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.096 -1.160 2.890 1.00 0.00 H new ATOM 0 HG LEU A 21 3.416 0.208 2.521 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.935 -0.659 4.776 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.226 -1.973 3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.495 -1.517 4.773 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.048 1.522 4.503 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.655 0.756 4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.159 1.802 3.141 1.00 0.00 H new ATOM 380 N ASP A 22 6.235 -1.486 -0.578 1.00 0.00 N ATOM 381 CA ASP A 22 7.003 -2.316 -1.506 1.00 0.00 C ATOM 382 C ASP A 22 7.661 -1.455 -2.580 1.00 0.00 C ATOM 383 O ASP A 22 8.732 -1.778 -3.097 1.00 0.00 O ATOM 384 CB ASP A 22 6.095 -3.363 -2.149 1.00 0.00 C ATOM 385 CG ASP A 22 6.846 -4.289 -3.083 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.496 -5.241 -2.593 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.778 -4.083 -4.312 1.00 0.00 O ATOM 0 H ASP A 22 5.224 -1.585 -0.666 1.00 0.00 H new ATOM 0 HA ASP A 22 7.788 -2.825 -0.947 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.615 -3.952 -1.367 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.301 -2.860 -2.702 1.00 0.00 H new ATOM 392 N PHE A 23 7.008 -0.353 -2.907 1.00 0.00 N ATOM 393 CA PHE A 23 7.540 0.613 -3.857 1.00 0.00 C ATOM 394 C PHE A 23 8.767 1.306 -3.268 1.00 0.00 C ATOM 395 O PHE A 23 9.665 1.734 -3.992 1.00 0.00 O ATOM 396 CB PHE A 23 6.455 1.640 -4.202 1.00 0.00 C ATOM 397 CG PHE A 23 6.817 2.585 -5.313 1.00 0.00 C ATOM 398 CD1 PHE A 23 6.724 2.184 -6.636 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.236 3.877 -5.037 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.044 3.052 -7.661 1.00 0.00 C ATOM 401 CE2 PHE A 23 7.560 4.748 -6.059 1.00 0.00 C ATOM 402 CZ PHE A 23 7.463 4.336 -7.371 1.00 0.00 C ATOM 0 H PHE A 23 6.097 -0.102 -2.524 1.00 0.00 H new ATOM 0 HA PHE A 23 7.842 0.098 -4.769 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.545 1.108 -4.478 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.226 2.221 -3.309 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.397 1.181 -6.868 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.310 4.207 -4.011 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.967 2.728 -8.688 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.889 5.751 -5.830 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.714 5.016 -8.171 1.00 0.00 H new ATOM 412 N CYS A 24 8.799 1.400 -1.946 1.00 0.00 N ATOM 413 CA CYS A 24 9.905 2.039 -1.250 1.00 0.00 C ATOM 414 C CYS A 24 11.072 1.072 -1.064 1.00 0.00 C ATOM 415 O CYS A 24 12.225 1.493 -0.948 1.00 0.00 O ATOM 416 CB CYS A 24 9.438 2.569 0.108 1.00 0.00 C ATOM 417 SG CYS A 24 10.705 3.476 1.027 1.00 0.00 S ATOM 0 H CYS A 24 8.068 1.040 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 24 10.251 2.874 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.579 3.222 -0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.096 1.730 0.714 1.00 0.00 H new ATOM 0 HG CYS A 24 11.883 3.067 0.660 1.00 0.00 H new