USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 330 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 7 THR OG1 : rot -34:sc= 0.21 USER MOD Single : A 16 THR OG1 : rot 77:sc= 0.403 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.373 K(o=-0.37,f=-4.6!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -63:sc= 1.25 USER MOD Single : A 61 TYR OH : rot 1:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 10.936 5.922 4.852 1.00 25.00 N ATOM 99 CA THR A 7 11.968 5.973 5.877 1.00 25.00 C ATOM 100 C THR A 7 11.884 7.335 6.531 1.00 25.00 C ATOM 101 O THR A 7 11.601 8.326 5.859 1.00 25.00 O ATOM 102 CB THR A 7 13.377 5.836 5.287 1.00 25.00 C ATOM 103 OG1 THR A 7 13.518 6.735 4.182 1.00 25.00 O ATOM 104 CG2 THR A 7 13.623 4.440 4.811 1.00 25.00 C ATOM 0 HA THR A 7 11.805 5.151 6.573 1.00 25.00 H new ATOM 0 HB THR A 7 14.101 6.075 6.066 1.00 25.00 H new ATOM 0 HG1 THR A 7 12.662 6.812 3.711 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.629 4.369 4.397 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.525 3.748 5.647 1.00 25.00 H new ATOM 0 HG23 THR A 7 12.895 4.184 4.041 1.00 25.00 H new ATOM 112 N LEU A 8 12.148 7.377 7.826 1.00 25.00 N ATOM 113 CA LEU A 8 12.093 8.614 8.601 1.00 25.00 C ATOM 114 C LEU A 8 13.295 8.770 9.475 1.00 25.00 C ATOM 115 O LEU A 8 13.781 7.810 10.073 1.00 25.00 O ATOM 116 CB LEU A 8 10.907 8.620 9.543 1.00 25.00 C ATOM 117 CG LEU A 8 9.533 8.488 8.933 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.504 8.310 9.978 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.187 9.712 8.080 1.00 25.00 C ATOM 0 H LEU A 8 12.407 6.556 8.374 1.00 25.00 H new ATOM 0 HA LEU A 8 12.029 9.416 7.866 1.00 25.00 H new ATOM 0 HB2 LEU A 8 11.039 7.805 10.255 1.00 25.00 H new ATOM 0 HB3 LEU A 8 10.934 9.549 10.113 1.00 25.00 H new ATOM 0 HG LEU A 8 9.547 7.605 8.294 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.523 8.217 9.511 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.720 7.408 10.551 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.509 9.173 10.644 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.192 9.589 7.653 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.207 10.607 8.702 1.00 25.00 H new ATOM 0 HD23 LEU A 8 9.916 9.813 7.276 1.00 25.00 H new ATOM 131 N CYS A 9 13.714 10.006 9.625 1.00 25.00 N ATOM 132 CA CYS A 9 14.865 10.322 10.468 1.00 25.00 C ATOM 133 C CYS A 9 14.968 11.813 10.782 1.00 25.00 C ATOM 134 O CYS A 9 14.164 12.605 10.314 1.00 25.00 O ATOM 135 CB CYS A 9 16.148 9.856 9.770 1.00 25.00 C ATOM 136 SG CYS A 9 17.339 9.060 10.901 1.00 25.00 S ATOM 0 H CYS A 9 13.281 10.815 9.178 1.00 25.00 H new ATOM 0 HA CYS A 9 14.731 9.799 11.415 1.00 25.00 H new ATOM 0 HB2 CYS A 9 15.887 9.155 8.977 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.626 10.713 9.295 1.00 25.00 H new ATOM 141 N GLY A 10 15.953 12.182 11.596 1.00 25.00 N ATOM 142 CA GLY A 10 16.233 13.585 11.920 1.00 25.00 C ATOM 143 C GLY A 10 15.273 14.300 12.854 1.00 25.00 C ATOM 144 O GLY A 10 15.661 15.002 13.779 1.00 25.00 O ATOM 0 H GLY A 10 16.582 11.520 12.051 1.00 25.00 H new ATOM 0 HA2 GLY A 10 17.229 13.635 12.361 1.00 25.00 H new ATOM 0 HA3 GLY A 10 16.270 14.144 10.985 1.00 25.00 H new ATOM 148 N GLY A 11 14.006 14.100 12.578 1.00 25.00 N ATOM 149 CA GLY A 11 12.919 14.727 13.309 1.00 25.00 C ATOM 150 C GLY A 11 11.589 14.327 12.701 1.00 25.00 C ATOM 151 O GLY A 11 10.575 14.317 13.382 1.00 25.00 O ATOM 0 H GLY A 11 13.691 13.487 11.826 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.954 14.428 14.357 1.00 25.00 H new ATOM 0 HA3 GLY A 11 13.029 15.811 13.283 1.00 25.00 H new ATOM 155 N GLU A 12 11.618 13.911 11.439 1.00 25.00 N ATOM 156 CA GLU A 12 10.424 13.428 10.730 1.00 25.00 C ATOM 157 C GLU A 12 9.829 12.246 11.482 1.00 25.00 C ATOM 158 O GLU A 12 8.617 12.067 11.566 1.00 25.00 O ATOM 159 CB GLU A 12 10.822 12.922 9.338 1.00 25.00 C ATOM 160 CG GLU A 12 11.648 13.898 8.485 1.00 25.00 C ATOM 161 CD GLU A 12 12.476 13.174 7.417 1.00 25.00 C ATOM 162 OE1 GLU A 12 12.883 12.008 7.655 1.00 25.00 O ATOM 163 OE2 GLU A 12 12.778 13.796 6.377 1.00 25.00 O ATOM 0 H GLU A 12 12.467 13.897 10.873 1.00 25.00 H new ATOM 0 HA GLU A 12 9.708 14.247 10.658 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.391 12.000 9.456 1.00 25.00 H new ATOM 0 HB3 GLU A 12 9.914 12.668 8.791 1.00 25.00 H new ATOM 0 HG2 GLU A 12 10.980 14.612 8.003 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.313 14.470 9.132 1.00 25.00 H new ATOM 170 N LEU A 13 10.716 11.433 12.036 1.00 25.00 N ATOM 171 CA LEU A 13 10.307 10.250 12.770 1.00 25.00 C ATOM 172 C LEU A 13 9.515 10.658 14.006 1.00 25.00 C ATOM 173 O LEU A 13 8.479 10.099 14.290 1.00 25.00 O ATOM 174 CB LEU A 13 11.542 9.404 13.130 1.00 25.00 C ATOM 175 CG LEU A 13 11.315 7.999 13.725 1.00 25.00 C ATOM 176 CD1 LEU A 13 10.203 7.230 13.023 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.618 7.196 13.649 1.00 25.00 C ATOM 0 H LEU A 13 11.725 11.573 11.990 1.00 25.00 H new ATOM 0 HA LEU A 13 9.657 9.635 12.148 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.142 9.290 12.227 1.00 25.00 H new ATOM 0 HB3 LEU A 13 12.140 9.974 13.841 1.00 25.00 H new ATOM 0 HG LEU A 13 11.006 8.135 14.761 1.00 25.00 H new ATOM 0 HD11 LEU A 13 10.090 6.250 13.486 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.267 7.782 13.111 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.455 7.107 11.970 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.458 6.203 14.069 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.928 7.104 12.608 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.395 7.709 14.215 1.00 25.00 H new ATOM 189 N VAL A 14 9.991 11.667 14.715 1.00 25.00 N ATOM 190 CA VAL A 14 9.322 12.135 15.927 1.00 25.00 C ATOM 191 C VAL A 14 7.948 12.693 15.589 1.00 25.00 C ATOM 192 O VAL A 14 6.988 12.424 16.299 1.00 25.00 O ATOM 193 CB VAL A 14 10.179 13.218 16.634 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.427 13.869 17.812 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.486 12.585 17.124 1.00 25.00 C ATOM 0 H VAL A 14 10.839 12.181 14.476 1.00 25.00 H new ATOM 0 HA VAL A 14 9.201 11.289 16.604 1.00 25.00 H new ATOM 0 HB VAL A 14 10.394 14.008 15.914 1.00 25.00 H new ATOM 0 HG11 VAL A 14 10.063 14.621 18.279 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.516 14.341 17.445 1.00 25.00 H new ATOM 0 HG13 VAL A 14 9.170 13.105 18.546 1.00 25.00 H new ATOM 0 HG21 VAL A 14 12.092 13.342 17.622 1.00 25.00 H new ATOM 0 HG22 VAL A 14 11.261 11.782 17.825 1.00 25.00 H new ATOM 0 HG23 VAL A 14 12.036 12.181 16.274 1.00 25.00 H new ATOM 205 N ASP A 15 7.853 13.425 14.491 1.00 25.00 N ATOM 206 CA ASP A 15 6.576 13.993 14.057 1.00 25.00 C ATOM 207 C ASP A 15 5.569 12.876 13.784 1.00 25.00 C ATOM 208 O ASP A 15 4.448 12.899 14.283 1.00 25.00 O ATOM 209 CB ASP A 15 6.791 14.834 12.797 1.00 25.00 C ATOM 210 CG ASP A 15 5.558 15.622 12.408 1.00 25.00 C ATOM 211 OD1 ASP A 15 5.477 16.812 12.782 1.00 25.00 O ATOM 212 OD2 ASP A 15 4.700 15.074 11.690 1.00 25.00 O ATOM 0 H ASP A 15 8.641 13.643 13.881 1.00 25.00 H new ATOM 0 HA ASP A 15 6.179 14.630 14.847 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.621 15.521 12.960 1.00 25.00 H new ATOM 0 HB3 ASP A 15 7.076 14.181 11.972 1.00 25.00 H new ATOM 217 N THR A 16 5.999 11.846 13.071 1.00 25.00 N ATOM 218 CA THR A 16 5.122 10.709 12.785 1.00 25.00 C ATOM 219 C THR A 16 4.716 9.967 14.063 1.00 25.00 C ATOM 220 O THR A 16 3.572 9.545 14.210 1.00 25.00 O ATOM 221 CB THR A 16 5.809 9.736 11.823 1.00 25.00 C ATOM 222 OG1 THR A 16 6.225 10.453 10.657 1.00 25.00 O ATOM 223 CG2 THR A 16 4.869 8.626 11.383 1.00 25.00 C ATOM 0 H THR A 16 6.938 11.769 12.681 1.00 25.00 H new ATOM 0 HA THR A 16 4.218 11.105 12.322 1.00 25.00 H new ATOM 0 HB THR A 16 6.658 9.292 12.343 1.00 25.00 H new ATOM 0 HG1 THR A 16 7.032 10.970 10.861 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.392 7.955 10.701 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.533 8.066 12.256 1.00 25.00 H new ATOM 0 HG23 THR A 16 4.007 9.059 10.876 1.00 25.00 H new ATOM 231 N LEU A 17 5.630 9.829 15.010 1.00 25.00 N ATOM 232 CA LEU A 17 5.308 9.180 16.281 1.00 25.00 C ATOM 233 C LEU A 17 4.267 9.993 17.047 1.00 25.00 C ATOM 234 O LEU A 17 3.360 9.429 17.651 1.00 25.00 O ATOM 235 CB LEU A 17 6.574 9.013 17.130 1.00 25.00 C ATOM 236 CG LEU A 17 7.425 7.730 16.994 1.00 25.00 C ATOM 237 CD1 LEU A 17 6.683 6.508 17.540 1.00 25.00 C ATOM 238 CD2 LEU A 17 7.993 7.521 15.696 1.00 25.00 C ATOM 0 H LEU A 17 6.594 10.153 14.929 1.00 25.00 H new ATOM 0 HA LEU A 17 4.894 8.194 16.069 1.00 25.00 H new ATOM 0 HB2 LEU A 17 7.225 9.860 16.913 1.00 25.00 H new ATOM 0 HB3 LEU A 17 6.278 9.098 18.176 1.00 25.00 H new ATOM 0 HG LEU A 17 8.299 7.886 17.626 1.00 25.00 H new ATOM 0 HD11 LEU A 17 7.309 5.623 17.429 1.00 25.00 H new ATOM 0 HD12 LEU A 17 6.455 6.662 18.595 1.00 25.00 H new ATOM 0 HD13 LEU A 17 5.755 6.368 16.985 1.00 25.00 H new ATOM 0 HD21 LEU A 17 8.572 6.598 15.697 1.00 25.00 H new ATOM 0 HD22 LEU A 17 7.195 7.448 14.957 1.00 25.00 H new ATOM 0 HD23 LEU A 17 8.645 8.358 15.445 1.00 25.00 H new ATOM 250 N GLN A 18 4.360 11.313 16.981 1.00 25.00 N ATOM 251 CA GLN A 18 3.367 12.177 17.617 1.00 25.00 C ATOM 252 C GLN A 18 2.032 12.072 16.884 1.00 25.00 C ATOM 253 O GLN A 18 0.983 12.170 17.498 1.00 25.00 O ATOM 254 CB GLN A 18 3.847 13.633 17.632 1.00 25.00 C ATOM 255 CG GLN A 18 5.024 13.856 18.573 1.00 25.00 C ATOM 256 CD GLN A 18 5.567 15.267 18.540 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.529 15.943 17.538 1.00 25.00 O ATOM 258 NE2 GLN A 18 6.104 15.703 19.650 1.00 25.00 N ATOM 0 H GLN A 18 5.107 11.811 16.497 1.00 25.00 H new ATOM 0 HA GLN A 18 3.233 11.847 18.647 1.00 25.00 H new ATOM 0 HB2 GLN A 18 4.134 13.927 16.622 1.00 25.00 H new ATOM 0 HB3 GLN A 18 3.022 14.280 17.930 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.715 13.618 19.591 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.823 13.162 18.313 1.00 25.00 H new ATOM 0 HE21 GLN A 18 6.120 15.107 20.478 1.00 25.00 H new ATOM 0 HE22 GLN A 18 6.507 16.639 19.688 1.00 25.00 H new ATOM 267 N PHE A 19 2.064 11.837 15.582 1.00 25.00 N ATOM 268 CA PHE A 19 0.832 11.669 14.819 1.00 25.00 C ATOM 269 C PHE A 19 0.092 10.372 15.179 1.00 25.00 C ATOM 270 O PHE A 19 -1.106 10.401 15.448 1.00 25.00 O ATOM 271 CB PHE A 19 1.132 11.696 13.316 1.00 25.00 C ATOM 272 CG PHE A 19 -0.101 11.647 12.456 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.562 10.422 11.935 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.812 12.825 12.162 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.730 10.368 11.134 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.982 12.786 11.362 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.443 11.553 10.852 1.00 25.00 C ATOM 0 H PHE A 19 2.920 11.758 15.033 1.00 25.00 H new ATOM 0 HA PHE A 19 0.179 12.502 15.080 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.693 12.601 13.082 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.773 10.850 13.066 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -0.019 9.513 12.148 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.462 13.770 12.550 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -2.074 9.423 10.740 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.519 13.697 11.143 1.00 25.00 H new ATOM 0 HZ PHE A 19 -3.338 11.517 10.248 1.00 25.00 H new ATOM 287 N VAL A 20 0.778 9.231 15.174 1.00 25.00 N ATOM 288 CA VAL A 20 0.090 7.952 15.419 1.00 25.00 C ATOM 289 C VAL A 20 -0.287 7.756 16.899 1.00 25.00 C ATOM 290 O VAL A 20 -1.246 7.050 17.209 1.00 25.00 O ATOM 291 CB VAL A 20 0.907 6.705 14.929 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.429 6.903 13.506 1.00 25.00 C ATOM 293 CG2 VAL A 20 2.036 6.381 15.848 1.00 25.00 C ATOM 0 H VAL A 20 1.782 9.158 15.009 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.822 8.018 14.826 1.00 25.00 H new ATOM 0 HB VAL A 20 0.217 5.861 14.932 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.990 6.021 13.198 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.589 7.054 12.828 1.00 25.00 H new ATOM 0 HG13 VAL A 20 2.081 7.776 13.476 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.574 5.512 15.471 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.715 7.232 15.904 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.645 6.162 16.842 1.00 25.00 H new ATOM 303 N CYS A 21 0.486 8.345 17.809 1.00 25.00 N ATOM 304 CA CYS A 21 0.272 8.144 19.254 1.00 25.00 C ATOM 305 C CYS A 21 -0.419 9.321 19.933 1.00 25.00 C ATOM 306 O CYS A 21 -0.818 9.227 21.098 1.00 25.00 O ATOM 307 CB CYS A 21 1.609 7.917 19.969 1.00 25.00 C ATOM 308 SG CYS A 21 2.612 6.541 19.316 1.00 25.00 S ATOM 0 H CYS A 21 1.264 8.964 17.580 1.00 25.00 H new ATOM 0 HA CYS A 21 -0.376 7.271 19.332 1.00 25.00 H new ATOM 0 HB2 CYS A 21 2.195 8.834 19.909 1.00 25.00 H new ATOM 0 HB3 CYS A 21 1.412 7.733 21.025 1.00 25.00 H new ATOM 313 N GLY A 22 -0.521 10.440 19.237 1.00 25.00 N ATOM 314 CA GLY A 22 -1.080 11.640 19.829 1.00 25.00 C ATOM 315 C GLY A 22 -0.119 12.279 20.817 1.00 25.00 C ATOM 316 O GLY A 22 1.070 11.952 20.882 1.00 25.00 O ATOM 0 H GLY A 22 -0.225 10.541 18.266 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -1.322 12.355 19.043 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -2.013 11.395 20.336 1.00 25.00 H new ATOM 320 N ASP A 23 -0.658 13.160 21.647 1.00 25.00 N ATOM 321 CA ASP A 23 0.108 13.845 22.694 1.00 25.00 C ATOM 322 C ASP A 23 0.420 12.901 23.851 1.00 25.00 C ATOM 323 O ASP A 23 1.134 13.248 24.790 1.00 25.00 O ATOM 324 CB ASP A 23 -0.712 15.013 23.252 1.00 25.00 C ATOM 325 CG ASP A 23 -1.917 14.538 24.072 1.00 25.00 C ATOM 326 OD1 ASP A 23 -2.711 13.715 23.555 1.00 25.00 O ATOM 327 OD2 ASP A 23 -2.058 14.968 25.235 1.00 25.00 O ATOM 0 H ASP A 23 -1.642 13.425 21.618 1.00 25.00 H new ATOM 0 HA ASP A 23 1.038 14.198 22.248 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -0.073 15.637 23.877 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -1.059 15.637 22.428 1.00 25.00 H new ATOM 332 N ARG A 24 -0.149 11.705 23.782 1.00 25.00 N ATOM 333 CA ARG A 24 -0.075 10.725 24.866 1.00 25.00 C ATOM 334 C ARG A 24 1.323 10.152 25.045 1.00 25.00 C ATOM 335 O ARG A 24 1.624 9.527 26.062 1.00 25.00 O ATOM 336 CB ARG A 24 -1.079 9.601 24.604 1.00 25.00 C ATOM 337 CG ARG A 24 -2.404 10.106 24.016 1.00 25.00 C ATOM 338 CD ARG A 24 -3.572 9.297 24.502 1.00 25.00 C ATOM 339 NE ARG A 24 -4.133 9.922 25.708 1.00 25.00 N ATOM 340 CZ ARG A 24 -5.103 9.417 26.456 1.00 25.00 C ATOM 341 NH1 ARG A 24 -5.662 8.262 26.189 1.00 25.00 N ATOM 342 NH2 ARG A 24 -5.518 10.090 27.493 1.00 25.00 N ATOM 0 H ARG A 24 -0.678 11.383 22.971 1.00 25.00 H new ATOM 0 HA ARG A 24 -0.323 11.241 25.794 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.636 8.878 23.919 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -1.279 9.075 25.537 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -2.548 11.152 24.288 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -2.359 10.063 22.928 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -4.333 9.234 23.724 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -3.256 8.277 24.722 1.00 25.00 H new ATOM 0 HE ARG A 24 -3.743 10.820 25.993 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -5.353 7.720 25.382 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -6.406 7.905 26.788 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -5.097 10.991 27.718 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -6.264 9.715 28.079 1.00 25.00 H new ATOM 356 N GLY A 25 2.185 10.410 24.078 1.00 25.00 N ATOM 357 CA GLY A 25 3.578 10.025 24.186 1.00 25.00 C ATOM 358 C GLY A 25 3.895 8.658 23.623 1.00 25.00 C ATOM 359 O GLY A 25 3.015 7.856 23.301 1.00 25.00 O ATOM 0 H GLY A 25 1.943 10.885 23.208 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.188 10.767 23.671 1.00 25.00 H new ATOM 0 HA3 GLY A 25 3.868 10.048 25.236 1.00 25.00 H new ATOM 363 N PHE A 26 5.185 8.405 23.481 1.00 25.00 N ATOM 364 CA PHE A 26 5.680 7.183 22.874 1.00 25.00 C ATOM 365 C PHE A 26 7.097 6.921 23.345 1.00 25.00 C ATOM 366 O PHE A 26 7.740 7.786 23.949 1.00 25.00 O ATOM 367 CB PHE A 26 5.670 7.333 21.354 1.00 25.00 C ATOM 368 CG PHE A 26 6.441 8.520 20.869 1.00 25.00 C ATOM 369 CD1 PHE A 26 7.816 8.414 20.586 1.00 25.00 C ATOM 370 CD2 PHE A 26 5.800 9.760 20.696 1.00 25.00 C ATOM 371 CE1 PHE A 26 8.542 9.533 20.127 1.00 25.00 C ATOM 372 CE2 PHE A 26 6.520 10.880 20.240 1.00 25.00 C ATOM 373 CZ PHE A 26 7.893 10.760 19.950 1.00 25.00 C ATOM 0 H PHE A 26 5.920 9.044 23.785 1.00 25.00 H new ATOM 0 HA PHE A 26 5.041 6.348 23.164 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.085 6.431 20.905 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.639 7.414 21.011 1.00 25.00 H new ATOM 0 HD1 PHE A 26 8.319 7.468 20.721 1.00 25.00 H new ATOM 0 HD2 PHE A 26 4.747 9.853 20.915 1.00 25.00 H new ATOM 0 HE1 PHE A 26 9.597 9.443 19.913 1.00 25.00 H new ATOM 0 HE2 PHE A 26 6.021 11.829 20.113 1.00 25.00 H new ATOM 0 HZ PHE A 26 8.445 11.616 19.591 1.00 25.00 H new ATOM 383 N TYR A 27 7.590 5.741 23.030 1.00 25.00 N ATOM 384 CA TYR A 27 8.954 5.354 23.320 1.00 25.00 C ATOM 385 C TYR A 27 9.730 5.408 22.011 1.00 25.00 C ATOM 386 O TYR A 27 9.175 5.134 20.969 1.00 25.00 O ATOM 387 CB TYR A 27 8.978 3.918 23.831 1.00 25.00 C ATOM 388 CG TYR A 27 8.280 3.696 25.156 1.00 25.00 C ATOM 389 CD1 TYR A 27 6.943 3.232 25.209 1.00 25.00 C ATOM 390 CD2 TYR A 27 8.959 3.918 26.373 1.00 25.00 C ATOM 391 CE1 TYR A 27 6.313 2.976 26.457 1.00 25.00 C ATOM 392 CE2 TYR A 27 8.318 3.675 27.620 1.00 25.00 C ATOM 393 CZ TYR A 27 7.004 3.201 27.643 1.00 25.00 C ATOM 394 OH TYR A 27 6.387 2.965 28.843 1.00 25.00 O ATOM 0 H TYR A 27 7.048 5.016 22.560 1.00 25.00 H new ATOM 0 HA TYR A 27 9.386 6.016 24.071 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.516 3.275 23.082 1.00 25.00 H new ATOM 0 HB3 TYR A 27 10.016 3.600 23.927 1.00 25.00 H new ATOM 0 HD1 TYR A 27 6.396 3.071 24.292 1.00 25.00 H new ATOM 0 HD2 TYR A 27 9.978 4.277 26.358 1.00 25.00 H new ATOM 0 HE1 TYR A 27 5.298 2.607 26.484 1.00 25.00 H new ATOM 0 HE2 TYR A 27 8.845 3.856 28.545 1.00 25.00 H new ATOM 0 HH TYR A 27 7.006 3.170 29.575 1.00 25.00 H new ATOM 404 N PHE A 28 11.024 5.691 22.056 1.00 25.00 N ATOM 405 CA PHE A 28 11.837 5.617 20.839 1.00 25.00 C ATOM 406 C PHE A 28 12.589 4.303 20.867 1.00 25.00 C ATOM 407 O PHE A 28 12.873 3.698 19.849 1.00 25.00 O ATOM 408 CB PHE A 28 12.832 6.779 20.781 1.00 25.00 C ATOM 409 CG PHE A 28 12.901 7.451 19.437 1.00 25.00 C ATOM 410 CD1 PHE A 28 11.743 8.007 18.854 1.00 25.00 C ATOM 411 CD2 PHE A 28 14.125 7.546 18.745 1.00 25.00 C ATOM 412 CE1 PHE A 28 11.804 8.663 17.600 1.00 25.00 C ATOM 413 CE2 PHE A 28 14.198 8.199 17.490 1.00 25.00 C ATOM 414 CZ PHE A 28 13.035 8.764 16.922 1.00 25.00 C ATOM 0 H PHE A 28 11.529 5.968 22.898 1.00 25.00 H new ATOM 0 HA PHE A 28 11.196 5.680 19.960 1.00 25.00 H new ATOM 0 HB2 PHE A 28 12.557 7.519 21.533 1.00 25.00 H new ATOM 0 HB3 PHE A 28 13.823 6.410 21.044 1.00 25.00 H new ATOM 0 HD1 PHE A 28 10.798 7.932 19.371 1.00 25.00 H new ATOM 0 HD2 PHE A 28 15.017 7.116 19.176 1.00 25.00 H new ATOM 0 HE1 PHE A 28 10.910 9.084 17.165 1.00 25.00 H new ATOM 0 HE2 PHE A 28 15.141 8.265 16.968 1.00 25.00 H new ATOM 0 HZ PHE A 28 13.089 9.272 15.971 1.00 25.00 H new ATOM 424 N ASN A 29 12.944 3.891 22.070 1.00 25.00 N ATOM 425 CA ASN A 29 13.794 2.728 22.278 1.00 25.00 C ATOM 426 C ASN A 29 13.427 1.959 23.523 1.00 25.00 C ATOM 427 O ASN A 29 14.205 1.172 24.036 1.00 25.00 O ATOM 428 CB ASN A 29 15.261 3.189 22.331 1.00 25.00 C ATOM 429 CG ASN A 29 15.429 4.614 22.827 1.00 25.00 C ATOM 430 OD1 ASN A 29 14.795 5.052 23.784 1.00 25.00 O ATOM 431 ND2 ASN A 29 16.281 5.349 22.167 1.00 25.00 N ATOM 0 H ASN A 29 12.652 4.352 22.932 1.00 25.00 H new ATOM 0 HA ASN A 29 13.647 2.042 21.444 1.00 25.00 H new ATOM 0 HB2 ASN A 29 15.822 2.518 22.981 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.696 3.105 21.335 1.00 25.00 H new ATOM 0 HD21 ASN A 29 16.437 6.319 22.441 1.00 25.00 H new ATOM 0 HD22 ASN A 29 16.791 4.954 21.377 1.00 25.00 H new ATOM 438 N ARG A 30 12.200 2.189 23.972 1.00 25.00 N ATOM 439 CA ARG A 30 11.616 1.488 25.125 1.00 25.00 C ATOM 440 C ARG A 30 12.595 1.208 26.280 1.00 25.00 C ATOM 441 O ARG A 30 12.726 0.076 26.728 1.00 25.00 O ATOM 442 CB ARG A 30 11.029 0.180 24.607 1.00 25.00 C ATOM 443 CG ARG A 30 10.372 0.326 23.243 1.00 25.00 C ATOM 444 CD ARG A 30 9.246 -0.666 23.019 1.00 25.00 C ATOM 445 NE ARG A 30 9.707 -2.064 23.024 1.00 25.00 N ATOM 446 CZ ARG A 30 8.951 -3.116 22.727 1.00 25.00 C ATOM 447 NH1 ARG A 30 7.690 -3.001 22.381 1.00 25.00 N ATOM 448 NH2 ARG A 30 9.476 -4.310 22.778 1.00 25.00 N ATOM 0 H ARG A 30 11.571 2.871 23.548 1.00 25.00 H new ATOM 0 HA ARG A 30 10.862 2.144 25.560 1.00 25.00 H new ATOM 0 HB2 ARG A 30 11.819 -0.568 24.546 1.00 25.00 H new ATOM 0 HB3 ARG A 30 10.294 -0.191 25.321 1.00 25.00 H new ATOM 0 HG2 ARG A 30 9.983 1.339 23.140 1.00 25.00 H new ATOM 0 HG3 ARG A 30 11.126 0.194 22.467 1.00 25.00 H new ATOM 0 HD2 ARG A 30 8.492 -0.534 23.795 1.00 25.00 H new ATOM 0 HD3 ARG A 30 8.763 -0.451 22.066 1.00 25.00 H new ATOM 0 HE ARG A 30 10.680 -2.239 23.274 1.00 25.00 H new ATOM 0 HH11 ARG A 30 7.256 -2.079 22.333 1.00 25.00 H new ATOM 0 HH12 ARG A 30 7.144 -3.834 22.161 1.00 25.00 H new ATOM 0 HH21 ARG A 30 10.454 -4.426 23.043 1.00 25.00 H new ATOM 0 HH22 ARG A 30 8.908 -5.127 22.553 1.00 25.00 H new ATOM 462 N PRO A 31 13.347 2.236 26.720 1.00 25.00 N ATOM 463 CA PRO A 31 14.493 1.872 27.556 1.00 25.00 C ATOM 464 C PRO A 31 14.200 1.723 29.039 1.00 25.00 C ATOM 465 O PRO A 31 14.807 0.919 29.733 1.00 25.00 O ATOM 466 CB PRO A 31 15.443 3.044 27.327 1.00 25.00 C ATOM 467 CG PRO A 31 14.553 4.227 27.110 1.00 25.00 C ATOM 468 CD PRO A 31 13.344 3.675 26.380 1.00 25.00 C ATOM 0 HA PRO A 31 14.871 0.887 27.282 1.00 25.00 H new ATOM 0 HB2 PRO A 31 16.098 3.195 28.185 1.00 25.00 H new ATOM 0 HB3 PRO A 31 16.085 2.869 26.463 1.00 25.00 H new ATOM 0 HG2 PRO A 31 14.268 4.686 28.057 1.00 25.00 H new ATOM 0 HG3 PRO A 31 15.054 4.996 26.521 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.424 4.160 26.707 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.422 3.831 25.304 1.00 25.00 H new ATOM 662 N GLY A 43 16.117 1.074 18.615 1.00 25.00 N ATOM 663 CA GLY A 43 14.666 1.062 18.705 1.00 25.00 C ATOM 664 C GLY A 43 14.012 1.399 17.378 1.00 25.00 C ATOM 665 O GLY A 43 14.443 0.906 16.342 1.00 25.00 O ATOM 0 HA2 GLY A 43 14.331 0.079 19.035 1.00 25.00 H new ATOM 0 HA3 GLY A 43 14.344 1.778 19.461 1.00 25.00 H new ATOM 669 N ILE A 44 13.007 2.269 17.396 1.00 25.00 N ATOM 670 CA ILE A 44 12.266 2.650 16.189 1.00 25.00 C ATOM 671 C ILE A 44 13.195 3.267 15.150 1.00 25.00 C ATOM 672 O ILE A 44 13.001 3.103 13.961 1.00 25.00 O ATOM 673 CB ILE A 44 11.103 3.650 16.544 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.199 3.918 15.334 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.642 5.014 17.017 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.199 2.833 15.030 1.00 25.00 C ATOM 0 H ILE A 44 12.680 2.732 18.244 1.00 25.00 H new ATOM 0 HA ILE A 44 11.830 1.746 15.764 1.00 25.00 H new ATOM 0 HB ILE A 44 10.539 3.170 17.344 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.660 4.850 15.502 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.828 4.067 14.456 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.807 5.674 17.252 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.255 4.874 17.907 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.246 5.460 16.227 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.608 3.116 14.159 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.725 1.901 14.825 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.539 2.696 15.887 1.00 25.00 H new ATOM 688 N VAL A 45 14.245 3.930 15.601 1.00 25.00 N ATOM 689 CA VAL A 45 15.213 4.529 14.693 1.00 25.00 C ATOM 690 C VAL A 45 15.871 3.456 13.812 1.00 25.00 C ATOM 691 O VAL A 45 16.113 3.682 12.638 1.00 25.00 O ATOM 692 CB VAL A 45 16.259 5.388 15.476 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.866 4.602 16.652 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.349 5.918 14.540 1.00 25.00 C ATOM 0 H VAL A 45 14.451 4.068 16.590 1.00 25.00 H new ATOM 0 HA VAL A 45 14.687 5.210 14.024 1.00 25.00 H new ATOM 0 HB VAL A 45 15.733 6.246 15.894 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.589 5.229 17.174 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.074 4.310 17.342 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.366 3.710 16.274 1.00 25.00 H new ATOM 0 HG21 VAL A 45 18.062 6.512 15.112 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.866 5.080 14.073 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.895 6.540 13.768 1.00 25.00 H new ATOM 704 N GLU A 46 16.088 2.259 14.331 1.00 25.00 N ATOM 705 CA GLU A 46 16.688 1.204 13.518 1.00 25.00 C ATOM 706 C GLU A 46 15.672 0.622 12.551 1.00 25.00 C ATOM 707 O GLU A 46 16.028 0.093 11.508 1.00 25.00 O ATOM 708 CB GLU A 46 17.258 0.096 14.393 1.00 25.00 C ATOM 709 CG GLU A 46 18.312 0.589 15.360 1.00 25.00 C ATOM 710 CD GLU A 46 19.256 -0.524 15.782 1.00 25.00 C ATOM 711 OE1 GLU A 46 20.488 -0.310 15.756 1.00 25.00 O ATOM 712 OE2 GLU A 46 18.768 -1.594 16.200 1.00 25.00 O ATOM 0 H GLU A 46 15.865 1.993 15.290 1.00 25.00 H new ATOM 0 HA GLU A 46 17.502 1.652 12.948 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.448 -0.370 14.954 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.690 -0.676 13.756 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.883 1.393 14.896 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.828 1.009 16.242 1.00 25.00 H new ATOM 719 N GLU A 47 14.400 0.736 12.897 1.00 25.00 N ATOM 720 CA GLU A 47 13.339 0.181 12.069 1.00 25.00 C ATOM 721 C GLU A 47 12.851 1.167 11.002 1.00 25.00 C ATOM 722 O GLU A 47 12.367 0.745 9.970 1.00 25.00 O ATOM 723 CB GLU A 47 12.180 -0.280 12.960 1.00 25.00 C ATOM 724 CG GLU A 47 12.606 -1.384 13.933 1.00 25.00 C ATOM 725 CD GLU A 47 11.469 -1.894 14.768 1.00 25.00 C ATOM 726 OE1 GLU A 47 11.378 -1.715 15.951 1.00 25.00 O ATOM 727 OE2 GLU A 47 10.608 -2.578 14.103 1.00 25.00 O ATOM 0 H GLU A 47 14.077 1.206 13.743 1.00 25.00 H new ATOM 0 HA GLU A 47 13.748 -0.675 11.532 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.795 0.570 13.523 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.365 -0.643 12.335 1.00 25.00 H new ATOM 0 HG2 GLU A 47 13.037 -2.212 13.370 1.00 25.00 H new ATOM 0 HG3 GLU A 47 13.389 -1.002 14.588 1.00 25.00 H new ATOM 734 N CYS A 48 12.991 2.464 11.253 1.00 25.00 N ATOM 735 CA CYS A 48 12.513 3.494 10.320 1.00 25.00 C ATOM 736 C CYS A 48 13.595 4.368 9.671 1.00 25.00 C ATOM 737 O CYS A 48 13.324 5.003 8.670 1.00 25.00 O ATOM 738 CB CYS A 48 11.529 4.419 11.032 1.00 25.00 C ATOM 739 SG CYS A 48 10.008 3.596 11.599 1.00 25.00 S ATOM 0 H CYS A 48 13.432 2.834 12.095 1.00 25.00 H new ATOM 0 HA CYS A 48 12.053 2.928 9.510 1.00 25.00 H new ATOM 0 HB2 CYS A 48 12.027 4.869 11.891 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.259 5.232 10.358 1.00 25.00 H new ATOM 744 N CYS A 49 14.800 4.421 10.227 1.00 25.00 N ATOM 745 CA CYS A 49 15.880 5.227 9.625 1.00 25.00 C ATOM 746 C CYS A 49 16.909 4.314 8.959 1.00 25.00 C ATOM 747 O CYS A 49 17.346 4.564 7.844 1.00 25.00 O ATOM 748 CB CYS A 49 16.553 6.116 10.679 1.00 25.00 C ATOM 749 SG CYS A 49 17.766 7.293 9.989 1.00 25.00 S ATOM 0 H CYS A 49 15.061 3.927 11.080 1.00 25.00 H new ATOM 0 HA CYS A 49 15.442 5.876 8.867 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.784 6.674 11.214 1.00 25.00 H new ATOM 0 HB3 CYS A 49 17.053 5.481 11.410 1.00 25.00 H new ATOM 754 N PHE A 50 17.272 3.231 9.636 1.00 25.00 N ATOM 755 CA PHE A 50 18.217 2.260 9.069 1.00 25.00 C ATOM 756 C PHE A 50 17.474 1.245 8.192 1.00 25.00 C ATOM 757 O PHE A 50 18.089 0.491 7.434 1.00 25.00 O ATOM 758 CB PHE A 50 18.969 1.522 10.183 1.00 25.00 C ATOM 759 CG PHE A 50 19.914 2.400 10.971 1.00 25.00 C ATOM 760 CD1 PHE A 50 21.289 2.408 10.678 1.00 25.00 C ATOM 761 CD2 PHE A 50 19.440 3.211 12.019 1.00 25.00 C ATOM 762 CE1 PHE A 50 22.184 3.217 11.428 1.00 25.00 C ATOM 763 CE2 PHE A 50 20.321 4.011 12.775 1.00 25.00 C ATOM 764 CZ PHE A 50 21.690 4.017 12.483 1.00 25.00 C ATOM 0 H PHE A 50 16.934 2.999 10.570 1.00 25.00 H new ATOM 0 HA PHE A 50 18.937 2.805 8.458 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.244 1.081 10.867 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.534 0.700 9.743 1.00 25.00 H new ATOM 0 HD1 PHE A 50 21.668 1.793 9.875 1.00 25.00 H new ATOM 0 HD2 PHE A 50 18.385 3.221 12.248 1.00 25.00 H new ATOM 0 HE1 PHE A 50 23.238 3.221 11.193 1.00 25.00 H new ATOM 0 HE2 PHE A 50 19.939 4.620 13.581 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.365 4.630 13.061 1.00 25.00 H new ATOM 774 N ARG A 51 16.152 1.229 8.312 1.00 25.00 N ATOM 775 CA ARG A 51 15.279 0.349 7.525 1.00 25.00 C ATOM 776 C ARG A 51 14.027 1.145 7.229 1.00 25.00 C ATOM 777 O ARG A 51 13.886 2.247 7.716 1.00 25.00 O ATOM 778 CB ARG A 51 14.898 -0.919 8.311 1.00 25.00 C ATOM 779 CG ARG A 51 16.036 -1.908 8.519 1.00 25.00 C ATOM 780 CD ARG A 51 16.507 -2.488 7.187 1.00 25.00 C ATOM 781 NE ARG A 51 17.544 -3.515 7.366 1.00 25.00 N ATOM 782 CZ ARG A 51 18.203 -4.112 6.378 1.00 25.00 C ATOM 783 NH1 ARG A 51 17.981 -3.826 5.117 1.00 25.00 N ATOM 784 NH2 ARG A 51 19.101 -5.012 6.664 1.00 25.00 N ATOM 0 H ARG A 51 15.646 1.830 8.963 1.00 25.00 H new ATOM 0 HA ARG A 51 15.791 0.027 6.618 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.511 -0.622 9.286 1.00 25.00 H new ATOM 0 HB3 ARG A 51 14.087 -1.425 7.786 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.868 -1.411 9.018 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.707 -2.714 9.175 1.00 25.00 H new ATOM 0 HD2 ARG A 51 15.657 -2.920 6.660 1.00 25.00 H new ATOM 0 HD3 ARG A 51 16.896 -1.686 6.560 1.00 25.00 H new ATOM 0 HE ARG A 51 17.775 -3.790 8.321 1.00 25.00 H new ATOM 0 HH11 ARG A 51 17.283 -3.125 4.868 1.00 25.00 H new ATOM 0 HH12 ARG A 51 18.506 -4.305 4.385 1.00 25.00 H new ATOM 0 HH21 ARG A 51 19.291 -5.251 7.637 1.00 25.00 H new ATOM 0 HH22 ARG A 51 19.613 -5.477 5.915 1.00 25.00 H new ATOM 798 N SER A 52 13.134 0.571 6.442 1.00 25.00 N ATOM 799 CA SER A 52 11.850 1.194 6.123 1.00 25.00 C ATOM 800 C SER A 52 10.795 0.637 7.072 1.00 25.00 C ATOM 801 O SER A 52 10.912 -0.509 7.519 1.00 25.00 O ATOM 802 CB SER A 52 11.468 0.877 4.677 1.00 25.00 C ATOM 803 OG SER A 52 10.179 1.360 4.364 1.00 25.00 O ATOM 0 H SER A 52 13.273 -0.339 6.004 1.00 25.00 H new ATOM 0 HA SER A 52 11.919 2.276 6.237 1.00 25.00 H new ATOM 0 HB2 SER A 52 12.198 1.322 4.001 1.00 25.00 H new ATOM 0 HB3 SER A 52 11.502 -0.201 4.519 1.00 25.00 H new ATOM 0 HG SER A 52 9.966 1.143 3.432 1.00 25.00 H new ATOM 809 N CYS A 53 9.769 1.427 7.365 1.00 25.00 N ATOM 810 CA CYS A 53 8.698 1.009 8.263 1.00 25.00 C ATOM 811 C CYS A 53 7.362 1.577 7.789 1.00 25.00 C ATOM 812 O CYS A 53 7.309 2.321 6.819 1.00 25.00 O ATOM 813 CB CYS A 53 8.998 1.486 9.684 1.00 25.00 C ATOM 814 SG CYS A 53 8.948 3.293 9.896 1.00 25.00 S ATOM 0 H CYS A 53 9.656 2.369 6.990 1.00 25.00 H new ATOM 0 HA CYS A 53 8.636 -0.079 8.259 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.279 1.032 10.366 1.00 25.00 H new ATOM 0 HB3 CYS A 53 9.985 1.125 9.975 1.00 25.00 H new ATOM 819 N ASP A 54 6.293 1.219 8.488 1.00 25.00 N ATOM 820 CA ASP A 54 4.944 1.689 8.177 1.00 25.00 C ATOM 821 C ASP A 54 4.339 2.232 9.469 1.00 25.00 C ATOM 822 O ASP A 54 4.842 1.924 10.553 1.00 25.00 O ATOM 823 CB ASP A 54 4.099 0.526 7.651 1.00 25.00 C ATOM 824 CG ASP A 54 2.647 0.902 7.485 1.00 25.00 C ATOM 825 OD1 ASP A 54 2.363 1.914 6.817 1.00 25.00 O ATOM 826 OD2 ASP A 54 1.814 0.312 8.196 1.00 25.00 O ATOM 0 H ASP A 54 6.335 0.591 9.291 1.00 25.00 H new ATOM 0 HA ASP A 54 4.971 2.465 7.412 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.498 0.194 6.692 1.00 25.00 H new ATOM 0 HB3 ASP A 54 4.178 -0.317 8.338 1.00 25.00 H new ATOM 831 N LEU A 55 3.256 2.996 9.369 1.00 25.00 N ATOM 832 CA LEU A 55 2.575 3.566 10.537 1.00 25.00 C ATOM 833 C LEU A 55 2.149 2.489 11.521 1.00 25.00 C ATOM 834 O LEU A 55 2.145 2.708 12.723 1.00 25.00 O ATOM 835 CB LEU A 55 1.351 4.387 10.080 1.00 25.00 C ATOM 836 CG LEU A 55 -0.098 3.927 10.357 1.00 25.00 C ATOM 837 CD1 LEU A 55 -1.015 5.149 10.402 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.595 2.971 9.262 1.00 25.00 C ATOM 0 H LEU A 55 2.822 3.240 8.479 1.00 25.00 H new ATOM 0 HA LEU A 55 3.280 4.219 11.051 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.455 5.378 10.522 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.440 4.509 9.001 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.114 3.401 11.312 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -2.038 4.829 10.597 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.687 5.821 11.195 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.974 5.670 9.445 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.617 2.664 9.484 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.569 3.478 8.297 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.048 2.092 9.227 1.00 25.00 H new ATOM 850 N ALA A 56 1.801 1.323 11.008 1.00 25.00 N ATOM 851 CA ALA A 56 1.321 0.236 11.837 1.00 25.00 C ATOM 852 C ALA A 56 2.457 -0.346 12.686 1.00 25.00 C ATOM 853 O ALA A 56 2.280 -0.640 13.864 1.00 25.00 O ATOM 854 CB ALA A 56 0.721 -0.805 10.938 1.00 25.00 C ATOM 0 H ALA A 56 1.843 1.105 10.012 1.00 25.00 H new ATOM 0 HA ALA A 56 0.564 0.600 12.532 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.352 -1.636 11.539 1.00 25.00 H new ATOM 0 HB2 ALA A 56 -0.105 -0.368 10.376 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.480 -1.168 10.245 1.00 25.00 H new ATOM 860 N LEU A 57 3.635 -0.458 12.089 1.00 25.00 N ATOM 861 CA LEU A 57 4.826 -0.915 12.806 1.00 25.00 C ATOM 862 C LEU A 57 5.182 0.148 13.836 1.00 25.00 C ATOM 863 O LEU A 57 5.496 -0.145 14.985 1.00 25.00 O ATOM 864 CB LEU A 57 5.987 -1.114 11.809 1.00 25.00 C ATOM 865 CG LEU A 57 7.362 -1.582 12.336 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.163 -2.158 11.165 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.177 -0.452 12.996 1.00 25.00 C ATOM 0 H LEU A 57 3.796 -0.239 11.106 1.00 25.00 H new ATOM 0 HA LEU A 57 4.640 -1.867 13.302 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.658 -1.837 11.063 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.139 -0.168 11.290 1.00 25.00 H new ATOM 0 HG LEU A 57 7.178 -2.331 13.106 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.137 -2.493 11.521 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.623 -3.002 10.735 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.299 -1.389 10.404 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.131 -0.847 13.344 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.356 0.340 12.269 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.621 -0.049 13.842 1.00 25.00 H new ATOM 879 N LEU A 58 5.141 1.391 13.398 1.00 25.00 N ATOM 880 CA LEU A 58 5.525 2.520 14.208 1.00 25.00 C ATOM 881 C LEU A 58 4.637 2.709 15.443 1.00 25.00 C ATOM 882 O LEU A 58 5.117 3.037 16.527 1.00 25.00 O ATOM 883 CB LEU A 58 5.495 3.737 13.293 1.00 25.00 C ATOM 884 CG LEU A 58 6.123 4.973 13.892 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.961 5.712 12.891 1.00 25.00 C ATOM 886 CD2 LEU A 58 5.060 5.867 14.426 1.00 25.00 C ATOM 0 H LEU A 58 4.836 1.644 12.458 1.00 25.00 H new ATOM 0 HA LEU A 58 6.522 2.360 14.619 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.012 3.493 12.365 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.460 3.958 13.033 1.00 25.00 H new ATOM 0 HG LEU A 58 6.780 4.657 14.702 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.395 6.595 13.361 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.759 5.061 12.534 1.00 25.00 H new ATOM 0 HD13 LEU A 58 6.338 6.018 12.050 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.517 6.758 14.857 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.389 6.158 13.618 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.494 5.341 15.195 1.00 25.00 H new ATOM 898 N GLU A 59 3.353 2.442 15.283 1.00 25.00 N ATOM 899 CA GLU A 59 2.366 2.565 16.356 1.00 25.00 C ATOM 900 C GLU A 59 2.655 1.656 17.557 1.00 25.00 C ATOM 901 O GLU A 59 2.290 1.972 18.688 1.00 25.00 O ATOM 902 CB GLU A 59 0.993 2.256 15.752 1.00 25.00 C ATOM 903 CG GLU A 59 -0.183 2.298 16.714 1.00 25.00 C ATOM 904 CD GLU A 59 -0.668 0.923 17.090 1.00 25.00 C ATOM 905 OE1 GLU A 59 -0.003 0.102 17.657 1.00 25.00 O ATOM 906 OE2 GLU A 59 -1.881 0.691 16.729 1.00 25.00 O ATOM 0 H GLU A 59 2.956 2.130 14.397 1.00 25.00 H new ATOM 0 HA GLU A 59 2.405 3.579 16.754 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.804 2.966 14.947 1.00 25.00 H new ATOM 0 HB3 GLU A 59 1.032 1.265 15.300 1.00 25.00 H new ATOM 0 HG2 GLU A 59 0.108 2.837 17.616 1.00 25.00 H new ATOM 0 HG3 GLU A 59 -1.001 2.857 16.259 1.00 25.00 H new ATOM 914 N THR A 60 3.371 0.565 17.338 1.00 25.00 N ATOM 915 CA THR A 60 3.708 -0.359 18.427 1.00 25.00 C ATOM 916 C THR A 60 4.582 0.289 19.508 1.00 25.00 C ATOM 917 O THR A 60 4.710 -0.235 20.617 1.00 25.00 O ATOM 918 CB THR A 60 4.399 -1.626 17.898 1.00 25.00 C ATOM 919 OG1 THR A 60 5.694 -1.298 17.387 1.00 25.00 O ATOM 920 CG2 THR A 60 3.573 -2.256 16.778 1.00 25.00 C ATOM 0 H THR A 60 3.732 0.292 16.424 1.00 25.00 H new ATOM 0 HA THR A 60 2.758 -0.633 18.886 1.00 25.00 H new ATOM 0 HB THR A 60 4.493 -2.334 18.722 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.600 -0.687 16.626 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.076 -3.152 16.415 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.587 -2.523 17.159 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.465 -1.543 15.960 1.00 25.00 H new ATOM 928 N TYR A 61 5.202 1.416 19.180 1.00 25.00 N ATOM 929 CA TYR A 61 6.046 2.143 20.126 1.00 25.00 C ATOM 930 C TYR A 61 5.281 3.171 20.979 1.00 25.00 C ATOM 931 O TYR A 61 5.896 3.848 21.810 1.00 25.00 O ATOM 932 CB TYR A 61 7.171 2.848 19.365 1.00 25.00 C ATOM 933 CG TYR A 61 8.367 1.958 19.107 1.00 25.00 C ATOM 934 CD1 TYR A 61 8.386 1.070 18.013 1.00 25.00 C ATOM 935 CD2 TYR A 61 9.493 2.000 19.959 1.00 25.00 C ATOM 936 CE1 TYR A 61 9.514 0.245 17.766 1.00 25.00 C ATOM 937 CE2 TYR A 61 10.623 1.177 19.719 1.00 25.00 C ATOM 938 CZ TYR A 61 10.617 0.302 18.625 1.00 25.00 C ATOM 939 OH TYR A 61 11.702 -0.502 18.395 1.00 25.00 O ATOM 0 H TYR A 61 5.136 1.850 18.260 1.00 25.00 H new ATOM 0 HA TYR A 61 6.444 1.402 20.819 1.00 25.00 H new ATOM 0 HB2 TYR A 61 6.784 3.211 18.413 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.492 3.722 19.932 1.00 25.00 H new ATOM 0 HD1 TYR A 61 7.532 1.017 17.354 1.00 25.00 H new ATOM 0 HD2 TYR A 61 9.493 2.669 20.807 1.00 25.00 H new ATOM 0 HE1 TYR A 61 9.521 -0.424 16.918 1.00 25.00 H new ATOM 0 HE2 TYR A 61 11.480 1.224 20.374 1.00 25.00 H new ATOM 0 HH TYR A 61 11.547 -1.037 17.589 1.00 25.00 H new ATOM 949 N CYS A 62 3.969 3.298 20.806 1.00 25.00 N ATOM 950 CA CYS A 62 3.190 4.249 21.616 1.00 25.00 C ATOM 951 C CYS A 62 3.284 3.902 23.104 1.00 25.00 C ATOM 952 O CYS A 62 3.466 2.745 23.479 1.00 25.00 O ATOM 953 CB CYS A 62 1.719 4.276 21.185 1.00 25.00 C ATOM 954 SG CYS A 62 1.434 4.893 19.490 1.00 25.00 S ATOM 0 H CYS A 62 3.424 2.768 20.126 1.00 25.00 H new ATOM 0 HA CYS A 62 3.617 5.239 21.453 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.313 3.268 21.264 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.161 4.900 21.883 1.00 25.00 H new ATOM 959 N ALA A 63 3.204 4.919 23.955 1.00 25.00 N ATOM 960 CA ALA A 63 3.412 4.725 25.388 1.00 25.00 C ATOM 961 C ALA A 63 2.208 4.098 26.086 1.00 25.00 C ATOM 962 O ALA A 63 2.321 3.596 27.204 1.00 25.00 O ATOM 963 CB ALA A 63 3.775 6.055 26.048 1.00 25.00 C ATOM 0 H ALA A 63 2.998 5.880 23.682 1.00 25.00 H new ATOM 0 HA ALA A 63 4.237 4.021 25.497 1.00 25.00 H new ATOM 0 HB1 ALA A 63 3.928 5.901 27.116 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.690 6.444 25.602 1.00 25.00 H new ATOM 0 HB3 ALA A 63 2.966 6.769 25.897 1.00 25.00 H new