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) USER MOD Single : A 24 CYS SG : rot -38:sc= 0.00374 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -12.769 1.901 -1.293 1.00 0.00 N ATOM 142 CA ALA A 9 -11.576 2.684 -0.989 1.00 0.00 C ATOM 143 C ALA A 9 -11.045 2.373 0.406 1.00 0.00 C ATOM 144 O ALA A 9 -9.847 2.486 0.660 1.00 0.00 O ATOM 145 CB ALA A 9 -11.875 4.170 -1.115 1.00 0.00 C ATOM 0 HA ALA A 9 -10.806 2.411 -1.710 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.976 4.743 -0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.196 4.391 -2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.667 4.442 -0.417 1.00 0.00 H new ATOM 151 N GLN A 10 -11.939 1.961 1.301 1.00 0.00 N ATOM 152 CA GLN A 10 -11.558 1.646 2.675 1.00 0.00 C ATOM 153 C GLN A 10 -10.624 0.441 2.703 1.00 0.00 C ATOM 154 O GLN A 10 -9.770 0.314 3.582 1.00 0.00 O ATOM 155 CB GLN A 10 -12.804 1.367 3.525 1.00 0.00 C ATOM 156 CG GLN A 10 -13.426 -0.002 3.290 1.00 0.00 C ATOM 157 CD GLN A 10 -14.718 -0.195 4.056 1.00 0.00 C ATOM 158 OE1 GLN A 10 -14.717 -0.641 5.202 1.00 0.00 O ATOM 159 NE2 GLN A 10 -15.828 0.126 3.419 1.00 0.00 N ATOM 0 H GLN A 10 -12.931 1.838 1.100 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.034 2.506 3.094 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.539 1.457 4.578 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.551 2.133 3.317 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.617 -0.132 2.225 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.715 -0.775 3.583 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.783 0.493 2.468 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.732 0.007 3.877 1.00 0.00 H new ATOM 168 N ARG A 11 -10.788 -0.434 1.723 1.00 0.00 N ATOM 169 CA ARG A 11 -9.991 -1.636 1.624 1.00 0.00 C ATOM 170 C ARG A 11 -8.801 -1.417 0.700 1.00 0.00 C ATOM 171 O ARG A 11 -7.680 -1.811 1.016 1.00 0.00 O ATOM 172 CB ARG A 11 -10.863 -2.788 1.125 1.00 0.00 C ATOM 173 CG ARG A 11 -10.101 -3.820 0.320 1.00 0.00 C ATOM 174 CD ARG A 11 -10.930 -5.066 0.077 1.00 0.00 C ATOM 175 NE ARG A 11 -11.244 -5.761 1.322 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.157 -6.722 1.425 1.00 0.00 C ATOM 177 NH1 ARG A 11 -12.847 -7.110 0.357 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.371 -7.305 2.598 1.00 0.00 N ATOM 0 H ARG A 11 -11.477 -0.327 0.978 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.603 -1.889 2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.328 -3.278 1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.669 -2.384 0.512 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.804 -3.389 -0.636 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.186 -4.089 0.847 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.855 -4.793 -0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.388 -5.739 -0.588 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.732 -5.493 2.163 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.677 -6.670 -0.547 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.546 -7.848 0.442 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.836 -7.015 3.417 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.071 -8.043 2.681 1.00 0.00 H new ATOM 192 N ILE A 12 -9.050 -0.768 -0.433 1.00 0.00 N ATOM 193 CA ILE A 12 -8.003 -0.521 -1.418 1.00 0.00 C ATOM 194 C ILE A 12 -6.891 0.338 -0.815 1.00 0.00 C ATOM 195 O ILE A 12 -5.737 0.266 -1.236 1.00 0.00 O ATOM 196 CB ILE A 12 -8.576 0.159 -2.683 1.00 0.00 C ATOM 197 CG1 ILE A 12 -9.655 -0.726 -3.308 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.474 0.445 -3.697 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.354 -0.099 -4.492 1.00 0.00 C ATOM 0 H ILE A 12 -9.967 -0.404 -0.692 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.585 -1.485 -1.709 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.020 1.110 -2.390 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.202 -1.666 -3.623 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.397 -0.968 -2.547 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.904 0.923 -4.577 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.732 1.107 -3.251 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.997 -0.490 -3.989 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.104 -0.789 -4.879 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.838 0.827 -4.180 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.624 0.118 -5.272 1.00 0.00 H new ATOM 211 N LEU A 13 -7.252 1.135 0.185 1.00 0.00 N ATOM 212 CA LEU A 13 -6.289 1.935 0.929 1.00 0.00 C ATOM 213 C LEU A 13 -5.170 1.058 1.483 1.00 0.00 C ATOM 214 O LEU A 13 -4.003 1.442 1.468 1.00 0.00 O ATOM 215 CB LEU A 13 -6.996 2.668 2.075 1.00 0.00 C ATOM 216 CG LEU A 13 -6.091 3.468 3.016 1.00 0.00 C ATOM 217 CD1 LEU A 13 -5.409 4.606 2.275 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.891 4.002 4.194 1.00 0.00 C ATOM 0 H LEU A 13 -8.216 1.244 0.501 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.849 2.666 0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.733 3.347 1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.544 1.935 2.666 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.318 2.800 3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.772 5.159 2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.802 4.201 1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.164 5.275 1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.233 4.568 4.854 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.686 4.652 3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.328 3.169 4.745 1.00 0.00 H new ATOM 230 N ILE A 14 -5.536 -0.126 1.956 1.00 0.00 N ATOM 231 CA ILE A 14 -4.569 -1.070 2.488 1.00 0.00 C ATOM 232 C ILE A 14 -3.626 -1.544 1.387 1.00 0.00 C ATOM 233 O ILE A 14 -2.412 -1.611 1.575 1.00 0.00 O ATOM 234 CB ILE A 14 -5.283 -2.279 3.117 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.311 -1.799 4.146 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.280 -3.225 3.761 1.00 0.00 C ATOM 237 CD1 ILE A 14 -5.714 -1.023 5.302 1.00 0.00 C ATOM 0 H ILE A 14 -6.501 -0.454 1.981 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.988 -0.563 3.259 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.801 -2.827 2.330 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.047 -1.172 3.643 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.845 -2.663 4.540 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.808 -4.072 4.199 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.582 -3.584 3.005 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.731 -2.697 4.541 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.508 -0.719 5.985 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.000 -1.653 5.833 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.205 -0.138 4.921 1.00 0.00 H new ATOM 249 N PHE A 15 -4.197 -1.837 0.227 1.00 0.00 N ATOM 250 CA PHE A 15 -3.425 -2.301 -0.918 1.00 0.00 C ATOM 251 C PHE A 15 -2.501 -1.207 -1.436 1.00 0.00 C ATOM 252 O PHE A 15 -1.362 -1.479 -1.816 1.00 0.00 O ATOM 253 CB PHE A 15 -4.356 -2.776 -2.032 1.00 0.00 C ATOM 254 CG PHE A 15 -5.106 -4.029 -1.684 1.00 0.00 C ATOM 255 CD1 PHE A 15 -6.299 -3.966 -0.990 1.00 0.00 C ATOM 256 CD2 PHE A 15 -4.609 -5.268 -2.048 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.985 -5.117 -0.665 1.00 0.00 C ATOM 258 CE2 PHE A 15 -5.291 -6.425 -1.727 1.00 0.00 C ATOM 259 CZ PHE A 15 -6.482 -6.350 -1.033 1.00 0.00 C ATOM 0 H PHE A 15 -5.199 -1.761 0.053 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.810 -3.139 -0.591 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.070 -1.985 -2.261 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.771 -2.950 -2.935 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -6.698 -3.006 -0.699 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.677 -5.331 -2.590 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.917 -5.055 -0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.894 -7.386 -2.018 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.019 -7.252 -0.779 1.00 0.00 H new ATOM 269 N LEU A 16 -2.989 0.028 -1.445 1.00 0.00 N ATOM 270 CA LEU A 16 -2.185 1.151 -1.896 1.00 0.00 C ATOM 271 C LEU A 16 -1.090 1.436 -0.871 1.00 0.00 C ATOM 272 O LEU A 16 0.033 1.787 -1.229 1.00 0.00 O ATOM 273 CB LEU A 16 -3.084 2.380 -2.181 1.00 0.00 C ATOM 274 CG LEU A 16 -3.321 3.375 -1.039 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.116 4.282 -0.864 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.565 4.204 -1.321 1.00 0.00 C ATOM 0 H LEU A 16 -3.933 0.274 -1.146 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.693 0.907 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.647 2.927 -3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.056 2.014 -2.513 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.469 2.816 -0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.302 4.982 -0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.238 3.680 -0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.941 4.837 -1.786 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.726 4.908 -0.505 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.433 4.753 -2.253 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.429 3.545 -1.408 1.00 0.00 H new ATOM 288 N LEU A 17 -1.421 1.254 0.404 1.00 0.00 N ATOM 289 CA LEU A 17 -0.457 1.405 1.483 1.00 0.00 C ATOM 290 C LEU A 17 0.690 0.421 1.308 1.00 0.00 C ATOM 291 O LEU A 17 1.862 0.807 1.316 1.00 0.00 O ATOM 292 CB LEU A 17 -1.147 1.175 2.831 1.00 0.00 C ATOM 293 CG LEU A 17 -0.226 1.141 4.047 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.446 2.486 4.250 1.00 0.00 C ATOM 295 CD2 LEU A 17 -1.010 0.736 5.284 1.00 0.00 C ATOM 0 H LEU A 17 -2.359 1.000 0.714 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.053 2.417 1.457 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.886 1.962 2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.691 0.232 2.784 1.00 0.00 H new ATOM 0 HG LEU A 17 0.554 0.400 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.098 2.439 5.122 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.037 2.734 3.368 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.313 3.252 4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.344 0.715 6.146 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.809 1.456 5.460 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.441 -0.254 5.134 1.00 0.00 H new ATOM 307 N GLU A 18 0.335 -0.849 1.141 1.00 0.00 N ATOM 308 CA GLU A 18 1.317 -1.898 0.903 1.00 0.00 C ATOM 309 C GLU A 18 2.134 -1.602 -0.345 1.00 0.00 C ATOM 310 O GLU A 18 3.352 -1.754 -0.343 1.00 0.00 O ATOM 311 CB GLU A 18 0.636 -3.260 0.762 1.00 0.00 C ATOM 312 CG GLU A 18 -0.015 -3.755 2.041 1.00 0.00 C ATOM 313 CD GLU A 18 -0.584 -5.149 1.893 1.00 0.00 C ATOM 314 OE1 GLU A 18 0.203 -6.120 1.914 1.00 0.00 O ATOM 315 OE2 GLU A 18 -1.816 -5.287 1.752 1.00 0.00 O ATOM 0 H GLU A 18 -0.631 -1.176 1.167 1.00 0.00 H new ATOM 0 HA GLU A 18 1.986 -1.926 1.763 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.121 -3.198 -0.020 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.374 -3.992 0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.720 -3.748 2.846 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.811 -3.069 2.330 1.00 0.00 H new ATOM 322 N PHE A 19 1.461 -1.165 -1.403 1.00 0.00 N ATOM 323 CA PHE A 19 2.127 -0.863 -2.662 1.00 0.00 C ATOM 324 C PHE A 19 3.205 0.199 -2.475 1.00 0.00 C ATOM 325 O PHE A 19 4.336 0.024 -2.925 1.00 0.00 O ATOM 326 CB PHE A 19 1.115 -0.394 -3.709 1.00 0.00 C ATOM 327 CG PHE A 19 1.739 -0.092 -5.042 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.245 -1.112 -5.831 1.00 0.00 C ATOM 329 CD2 PHE A 19 1.834 1.213 -5.498 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.830 -0.837 -7.052 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.420 1.494 -6.717 1.00 0.00 C ATOM 332 CZ PHE A 19 2.920 0.467 -7.495 1.00 0.00 C ATOM 0 H PHE A 19 0.453 -1.012 -1.413 1.00 0.00 H new ATOM 0 HA PHE A 19 2.602 -1.780 -3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.353 -1.162 -3.838 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.609 0.499 -3.341 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.181 -2.134 -5.488 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.446 2.019 -4.894 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.217 -1.642 -7.659 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.487 2.515 -7.062 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.380 0.684 -8.448 1.00 0.00 H new ATOM 342 N LEU A 20 2.853 1.291 -1.804 1.00 0.00 N ATOM 343 CA LEU A 20 3.782 2.395 -1.594 1.00 0.00 C ATOM 344 C LEU A 20 5.029 1.955 -0.828 1.00 0.00 C ATOM 345 O LEU A 20 6.149 2.258 -1.236 1.00 0.00 O ATOM 346 CB LEU A 20 3.083 3.539 -0.857 1.00 0.00 C ATOM 347 CG LEU A 20 2.423 4.601 -1.747 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.603 3.967 -2.862 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.541 5.499 -0.904 1.00 0.00 C ATOM 0 H LEU A 20 1.929 1.435 -1.396 1.00 0.00 H new ATOM 0 HA LEU A 20 4.107 2.743 -2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.320 3.114 -0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.813 4.032 -0.215 1.00 0.00 H new ATOM 0 HG LEU A 20 3.214 5.191 -2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.151 4.750 -3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.251 3.351 -3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.819 3.346 -2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.074 6.251 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.768 4.901 -0.422 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.146 5.992 -0.143 1.00 0.00 H new ATOM 361 N LEU A 21 4.844 1.222 0.264 1.00 0.00 N ATOM 362 CA LEU A 21 5.977 0.806 1.083 1.00 0.00 C ATOM 363 C LEU A 21 6.754 -0.330 0.421 1.00 0.00 C ATOM 364 O LEU A 21 7.957 -0.470 0.631 1.00 0.00 O ATOM 365 CB LEU A 21 5.528 0.432 2.506 1.00 0.00 C ATOM 366 CG LEU A 21 4.389 -0.586 2.611 1.00 0.00 C ATOM 367 CD1 LEU A 21 4.914 -2.011 2.536 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.606 -0.372 3.895 1.00 0.00 C ATOM 0 H LEU A 21 3.934 0.907 0.600 1.00 0.00 H new ATOM 0 HA LEU A 21 6.655 1.655 1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.390 0.038 3.045 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.221 1.343 3.019 1.00 0.00 H new ATOM 0 HG LEU A 21 3.721 -0.433 1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.081 -2.710 2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.426 -2.161 1.586 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.611 -2.185 3.355 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.800 -1.103 3.956 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.270 -0.493 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.185 0.634 3.901 1.00 0.00 H new ATOM 380 N ASP A 22 6.071 -1.127 -0.393 1.00 0.00 N ATOM 381 CA ASP A 22 6.726 -2.200 -1.136 1.00 0.00 C ATOM 382 C ASP A 22 7.549 -1.624 -2.280 1.00 0.00 C ATOM 383 O ASP A 22 8.652 -2.084 -2.561 1.00 0.00 O ATOM 384 CB ASP A 22 5.692 -3.193 -1.675 1.00 0.00 C ATOM 385 CG ASP A 22 6.318 -4.288 -2.514 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.119 -5.078 -1.971 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.002 -4.373 -3.718 1.00 0.00 O ATOM 0 H ASP A 22 5.067 -1.052 -0.556 1.00 0.00 H new ATOM 0 HA ASP A 22 7.392 -2.731 -0.456 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.155 -3.642 -0.839 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.957 -2.657 -2.275 1.00 0.00 H new ATOM 392 N PHE A 23 7.010 -0.596 -2.920 1.00 0.00 N ATOM 393 CA PHE A 23 7.707 0.097 -3.996 1.00 0.00 C ATOM 394 C PHE A 23 8.905 0.860 -3.439 1.00 0.00 C ATOM 395 O PHE A 23 9.963 0.928 -4.066 1.00 0.00 O ATOM 396 CB PHE A 23 6.742 1.060 -4.701 1.00 0.00 C ATOM 397 CG PHE A 23 7.356 1.844 -5.828 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.495 1.282 -7.086 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.782 3.149 -5.629 1.00 0.00 C ATOM 400 CE1 PHE A 23 8.048 2.006 -8.124 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.336 3.875 -6.664 1.00 0.00 C ATOM 402 CZ PHE A 23 8.469 3.303 -7.913 1.00 0.00 C ATOM 0 H PHE A 23 6.085 -0.221 -2.711 1.00 0.00 H new ATOM 0 HA PHE A 23 8.068 -0.635 -4.719 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.898 0.489 -5.089 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.343 1.758 -3.965 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.168 0.267 -7.257 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.679 3.602 -4.654 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.151 1.557 -9.101 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.665 4.890 -6.497 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.902 3.870 -8.724 1.00 0.00 H new ATOM 412 N CYS A 24 8.745 1.397 -2.236 1.00 0.00 N ATOM 413 CA CYS A 24 9.776 2.217 -1.610 1.00 0.00 C ATOM 414 C CYS A 24 10.983 1.378 -1.174 1.00 0.00 C ATOM 415 O CYS A 24 11.963 1.913 -0.656 1.00 0.00 O ATOM 416 CB CYS A 24 9.190 2.972 -0.411 1.00 0.00 C ATOM 417 SG CYS A 24 10.251 4.284 0.238 1.00 0.00 S ATOM 0 H CYS A 24 7.905 1.278 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 24 10.127 2.935 -2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.234 3.406 -0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.986 2.259 0.387 1.00 0.00 H new ATOM 0 HG CYS A 24 11.492 3.900 0.193 1.00 0.00 H new