USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=7 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 -32:sc= 0.244 USER MOD Single : A 16 THR OG1 : rot 75:sc= 0.18 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.795 K(o=-0.79,f=-6.3!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -69:sc= 1.25 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N THR A 7 11.219 6.198 4.723 1.00 25.00 N ATOM 99 CA THR A 7 12.097 6.173 5.879 1.00 25.00 C ATOM 100 C THR A 7 11.971 7.501 6.610 1.00 25.00 C ATOM 101 O THR A 7 11.654 8.529 6.001 1.00 25.00 O ATOM 102 CB THR A 7 13.567 5.976 5.450 1.00 25.00 C ATOM 103 OG1 THR A 7 13.873 6.866 4.373 1.00 25.00 O ATOM 104 CG2 THR A 7 13.804 4.566 4.957 1.00 25.00 C ATOM 0 HA THR A 7 11.809 5.343 6.525 1.00 25.00 H new ATOM 0 HB THR A 7 14.197 6.174 6.318 1.00 25.00 H new ATOM 0 HG1 THR A 7 13.071 7.008 3.828 1.00 25.00 H new ATOM 0 HG21 THR A 7 14.847 4.454 4.661 1.00 25.00 H new ATOM 0 HG22 THR A 7 13.575 3.859 5.754 1.00 25.00 H new ATOM 0 HG23 THR A 7 13.161 4.367 4.100 1.00 25.00 H new ATOM 112 N LEU A 8 12.226 7.471 7.910 1.00 25.00 N ATOM 113 CA LEU A 8 12.188 8.657 8.761 1.00 25.00 C ATOM 114 C LEU A 8 13.374 8.616 9.669 1.00 25.00 C ATOM 115 O LEU A 8 13.828 7.553 10.054 1.00 25.00 O ATOM 116 CB LEU A 8 10.965 8.668 9.665 1.00 25.00 C ATOM 117 CG LEU A 8 9.614 8.671 8.987 1.00 25.00 C ATOM 118 CD1 LEU A 8 8.508 8.465 9.946 1.00 25.00 C ATOM 119 CD2 LEU A 8 9.397 9.986 8.225 1.00 25.00 C ATOM 0 H LEU A 8 12.468 6.616 8.411 1.00 25.00 H new ATOM 0 HA LEU A 8 12.172 9.531 8.110 1.00 25.00 H new ATOM 0 HB2 LEU A 8 11.016 7.795 10.316 1.00 25.00 H new ATOM 0 HB3 LEU A 8 11.025 9.547 10.306 1.00 25.00 H new ATOM 0 HG LEU A 8 9.609 7.836 8.286 1.00 25.00 H new ATOM 0 HD11 LEU A 8 7.557 8.475 9.413 1.00 25.00 H new ATOM 0 HD12 LEU A 8 8.634 7.504 10.446 1.00 25.00 H new ATOM 0 HD13 LEU A 8 8.516 9.264 10.688 1.00 25.00 H new ATOM 0 HD21 LEU A 8 8.419 9.970 7.743 1.00 25.00 H new ATOM 0 HD22 LEU A 8 9.445 10.823 8.922 1.00 25.00 H new ATOM 0 HD23 LEU A 8 10.173 10.100 7.468 1.00 25.00 H new ATOM 131 N CYS A 9 13.815 9.776 10.096 1.00 25.00 N ATOM 132 CA CYS A 9 14.926 9.850 11.040 1.00 25.00 C ATOM 133 C CYS A 9 14.686 10.984 12.029 1.00 25.00 C ATOM 134 O CYS A 9 13.545 11.394 12.211 1.00 25.00 O ATOM 135 CB CYS A 9 16.252 9.990 10.288 1.00 25.00 C ATOM 136 SG CYS A 9 17.564 8.922 10.981 1.00 25.00 S ATOM 0 H CYS A 9 13.432 10.678 9.813 1.00 25.00 H new ATOM 0 HA CYS A 9 14.988 8.926 11.615 1.00 25.00 H new ATOM 0 HB2 CYS A 9 16.099 9.738 9.238 1.00 25.00 H new ATOM 0 HB3 CYS A 9 16.578 11.030 10.322 1.00 25.00 H new ATOM 141 N GLY A 10 15.732 11.452 12.704 1.00 25.00 N ATOM 142 CA GLY A 10 15.575 12.477 13.732 1.00 25.00 C ATOM 143 C GLY A 10 14.653 13.622 13.339 1.00 25.00 C ATOM 144 O GLY A 10 14.727 14.150 12.233 1.00 25.00 O ATOM 0 H GLY A 10 16.692 11.140 12.559 1.00 25.00 H new ATOM 0 HA2 GLY A 10 15.189 12.010 14.638 1.00 25.00 H new ATOM 0 HA3 GLY A 10 16.556 12.884 13.976 1.00 25.00 H new ATOM 148 N GLY A 11 13.743 13.971 14.240 1.00 25.00 N ATOM 149 CA GLY A 11 12.755 15.005 13.965 1.00 25.00 C ATOM 150 C GLY A 11 11.542 14.485 13.210 1.00 25.00 C ATOM 151 O GLY A 11 10.441 14.495 13.731 1.00 25.00 O ATOM 0 H GLY A 11 13.669 13.553 15.167 1.00 25.00 H new ATOM 0 HA2 GLY A 11 12.428 15.446 14.907 1.00 25.00 H new ATOM 0 HA3 GLY A 11 13.223 15.801 13.385 1.00 25.00 H new ATOM 155 N GLU A 12 11.745 13.996 11.996 1.00 25.00 N ATOM 156 CA GLU A 12 10.637 13.510 11.160 1.00 25.00 C ATOM 157 C GLU A 12 9.953 12.285 11.763 1.00 25.00 C ATOM 158 O GLU A 12 8.737 12.130 11.697 1.00 25.00 O ATOM 159 CB GLU A 12 11.170 13.137 9.777 1.00 25.00 C ATOM 160 CG GLU A 12 11.751 14.304 9.002 1.00 25.00 C ATOM 161 CD GLU A 12 12.398 13.870 7.721 1.00 25.00 C ATOM 162 OE1 GLU A 12 13.260 13.037 7.670 1.00 25.00 O ATOM 163 OE2 GLU A 12 11.950 14.494 6.676 1.00 25.00 O ATOM 0 H GLU A 12 12.664 13.922 11.560 1.00 25.00 H new ATOM 0 HA GLU A 12 9.903 14.313 11.094 1.00 25.00 H new ATOM 0 HB2 GLU A 12 11.938 12.371 9.890 1.00 25.00 H new ATOM 0 HB3 GLU A 12 10.362 12.695 9.195 1.00 25.00 H new ATOM 0 HG2 GLU A 12 10.960 15.021 8.782 1.00 25.00 H new ATOM 0 HG3 GLU A 12 12.485 14.819 9.621 1.00 25.00 H new ATOM 170 N LEU A 13 10.746 11.410 12.358 1.00 25.00 N ATOM 171 CA LEU A 13 10.223 10.195 12.961 1.00 25.00 C ATOM 172 C LEU A 13 9.388 10.555 14.180 1.00 25.00 C ATOM 173 O LEU A 13 8.337 9.981 14.415 1.00 25.00 O ATOM 174 CB LEU A 13 11.388 9.276 13.339 1.00 25.00 C ATOM 175 CG LEU A 13 11.078 7.848 13.809 1.00 25.00 C ATOM 176 CD1 LEU A 13 9.987 7.159 12.987 1.00 25.00 C ATOM 177 CD2 LEU A 13 12.379 7.055 13.725 1.00 25.00 C ATOM 0 H LEU A 13 11.757 11.519 12.437 1.00 25.00 H new ATOM 0 HA LEU A 13 9.584 9.667 12.253 1.00 25.00 H new ATOM 0 HB2 LEU A 13 12.046 9.203 12.473 1.00 25.00 H new ATOM 0 HB3 LEU A 13 11.954 9.768 14.129 1.00 25.00 H new ATOM 0 HG LEU A 13 10.691 7.893 14.827 1.00 25.00 H new ATOM 0 HD11 LEU A 13 9.820 6.154 13.374 1.00 25.00 H new ATOM 0 HD12 LEU A 13 9.063 7.733 13.055 1.00 25.00 H new ATOM 0 HD13 LEU A 13 10.300 7.099 11.945 1.00 25.00 H new ATOM 0 HD21 LEU A 13 12.202 6.030 14.052 1.00 25.00 H new ATOM 0 HD22 LEU A 13 12.737 7.051 12.695 1.00 25.00 H new ATOM 0 HD23 LEU A 13 13.129 7.516 14.368 1.00 25.00 H new ATOM 189 N VAL A 14 9.847 11.555 14.918 1.00 25.00 N ATOM 190 CA VAL A 14 9.135 12.056 16.095 1.00 25.00 C ATOM 191 C VAL A 14 7.804 12.647 15.663 1.00 25.00 C ATOM 192 O VAL A 14 6.785 12.397 16.289 1.00 25.00 O ATOM 193 CB VAL A 14 9.988 13.134 16.836 1.00 25.00 C ATOM 194 CG1 VAL A 14 9.163 13.910 17.868 1.00 25.00 C ATOM 195 CG2 VAL A 14 11.185 12.464 17.519 1.00 25.00 C ATOM 0 H VAL A 14 10.721 12.044 14.723 1.00 25.00 H new ATOM 0 HA VAL A 14 8.960 11.229 16.783 1.00 25.00 H new ATOM 0 HB VAL A 14 10.338 13.850 16.093 1.00 25.00 H new ATOM 0 HG11 VAL A 14 9.796 14.649 18.359 1.00 25.00 H new ATOM 0 HG12 VAL A 14 8.337 14.415 17.368 1.00 25.00 H new ATOM 0 HG13 VAL A 14 8.768 13.219 18.612 1.00 25.00 H new ATOM 0 HG21 VAL A 14 11.779 13.219 18.035 1.00 25.00 H new ATOM 0 HG22 VAL A 14 10.828 11.728 18.239 1.00 25.00 H new ATOM 0 HG23 VAL A 14 11.801 11.968 16.769 1.00 25.00 H new ATOM 205 N ASP A 15 7.806 13.392 14.569 1.00 25.00 N ATOM 206 CA ASP A 15 6.583 14.001 14.058 1.00 25.00 C ATOM 207 C ASP A 15 5.549 12.929 13.715 1.00 25.00 C ATOM 208 O ASP A 15 4.387 13.025 14.086 1.00 25.00 O ATOM 209 CB ASP A 15 6.906 14.837 12.819 1.00 25.00 C ATOM 210 CG ASP A 15 5.777 15.768 12.442 1.00 25.00 C ATOM 211 OD1 ASP A 15 5.594 16.018 11.234 1.00 25.00 O ATOM 212 OD2 ASP A 15 5.114 16.299 13.358 1.00 25.00 O ATOM 0 H ASP A 15 8.640 13.591 14.016 1.00 25.00 H new ATOM 0 HA ASP A 15 6.162 14.646 14.829 1.00 25.00 H new ATOM 0 HB2 ASP A 15 7.808 15.420 13.003 1.00 25.00 H new ATOM 0 HB3 ASP A 15 7.121 14.173 11.982 1.00 25.00 H new ATOM 217 N THR A 16 5.996 11.858 13.080 1.00 25.00 N ATOM 218 CA THR A 16 5.100 10.755 12.738 1.00 25.00 C ATOM 219 C THR A 16 4.627 9.986 13.980 1.00 25.00 C ATOM 220 O THR A 16 3.477 9.571 14.062 1.00 25.00 O ATOM 221 CB THR A 16 5.792 9.803 11.768 1.00 25.00 C ATOM 222 OG1 THR A 16 6.235 10.552 10.633 1.00 25.00 O ATOM 223 CG2 THR A 16 4.853 8.724 11.281 1.00 25.00 C ATOM 0 H THR A 16 6.965 11.725 12.791 1.00 25.00 H new ATOM 0 HA THR A 16 4.218 11.186 12.265 1.00 25.00 H new ATOM 0 HB THR A 16 6.624 9.331 12.290 1.00 25.00 H new ATOM 0 HG1 THR A 16 7.022 11.082 10.878 1.00 25.00 H new ATOM 0 HG21 THR A 16 5.382 8.065 10.592 1.00 25.00 H new ATOM 0 HG22 THR A 16 4.492 8.145 12.131 1.00 25.00 H new ATOM 0 HG23 THR A 16 4.007 9.182 10.768 1.00 25.00 H new ATOM 231 N LEU A 17 5.487 9.835 14.972 1.00 25.00 N ATOM 232 CA LEU A 17 5.088 9.194 16.229 1.00 25.00 C ATOM 233 C LEU A 17 4.007 10.027 16.931 1.00 25.00 C ATOM 234 O LEU A 17 3.044 9.477 17.471 1.00 25.00 O ATOM 235 CB LEU A 17 6.312 8.978 17.123 1.00 25.00 C ATOM 236 CG LEU A 17 7.144 7.754 16.695 1.00 25.00 C ATOM 237 CD1 LEU A 17 8.614 7.934 17.006 1.00 25.00 C ATOM 238 CD2 LEU A 17 6.634 6.479 17.375 1.00 25.00 C ATOM 0 H LEU A 17 6.459 10.142 14.940 1.00 25.00 H new ATOM 0 HA LEU A 17 4.659 8.215 16.014 1.00 25.00 H new ATOM 0 HB2 LEU A 17 6.940 9.868 17.095 1.00 25.00 H new ATOM 0 HB3 LEU A 17 5.986 8.849 18.155 1.00 25.00 H new ATOM 0 HG LEU A 17 7.029 7.659 15.615 1.00 25.00 H new ATOM 0 HD11 LEU A 17 9.164 7.048 16.688 1.00 25.00 H new ATOM 0 HD12 LEU A 17 8.994 8.807 16.475 1.00 25.00 H new ATOM 0 HD13 LEU A 17 8.744 8.076 18.079 1.00 25.00 H new ATOM 0 HD21 LEU A 17 7.238 5.630 17.056 1.00 25.00 H new ATOM 0 HD22 LEU A 17 6.706 6.590 18.457 1.00 25.00 H new ATOM 0 HD23 LEU A 17 5.594 6.309 17.097 1.00 25.00 H new ATOM 250 N GLN A 18 4.113 11.347 16.849 1.00 25.00 N ATOM 251 CA GLN A 18 3.062 12.227 17.366 1.00 25.00 C ATOM 252 C GLN A 18 1.803 12.119 16.498 1.00 25.00 C ATOM 253 O GLN A 18 0.702 12.245 16.995 1.00 25.00 O ATOM 254 CB GLN A 18 3.524 13.688 17.384 1.00 25.00 C ATOM 255 CG GLN A 18 4.668 13.974 18.353 1.00 25.00 C ATOM 256 CD GLN A 18 5.113 15.423 18.313 1.00 25.00 C ATOM 257 OE1 GLN A 18 5.421 15.917 17.142 1.00 25.00 O flip ATOM 258 NE2 GLN A 18 5.188 16.082 19.335 1.00 25.00 N flip ATOM 0 H GLN A 18 4.908 11.833 16.434 1.00 25.00 H new ATOM 0 HA GLN A 18 2.840 11.910 18.385 1.00 25.00 H new ATOM 0 HB2 GLN A 18 3.836 13.970 16.379 1.00 25.00 H new ATOM 0 HB3 GLN A 18 2.676 14.322 17.644 1.00 25.00 H new ATOM 0 HG2 GLN A 18 4.354 13.721 19.366 1.00 25.00 H new ATOM 0 HG3 GLN A 18 5.514 13.330 18.112 1.00 25.00 H new ATOM 0 HE21 GLN A 18 4.939 15.663 20.231 1.00 25.00 H new ATOM 0 HE22 GLN A 18 5.499 17.052 19.294 1.00 25.00 H new ATOM 267 N PHE A 19 1.955 11.876 15.208 1.00 25.00 N ATOM 268 CA PHE A 19 0.792 11.736 14.330 1.00 25.00 C ATOM 269 C PHE A 19 -0.036 10.483 14.656 1.00 25.00 C ATOM 270 O PHE A 19 -1.260 10.544 14.685 1.00 25.00 O ATOM 271 CB PHE A 19 1.240 11.697 12.865 1.00 25.00 C ATOM 272 CG PHE A 19 0.100 11.678 11.886 1.00 25.00 C ATOM 273 CD1 PHE A 19 -0.378 10.457 11.369 1.00 25.00 C ATOM 274 CD2 PHE A 19 -0.503 12.879 11.469 1.00 25.00 C ATOM 275 CE1 PHE A 19 -1.457 10.431 10.448 1.00 25.00 C ATOM 276 CE2 PHE A 19 -1.582 12.868 10.549 1.00 25.00 C ATOM 277 CZ PHE A 19 -2.060 11.641 10.038 1.00 25.00 C ATOM 0 H PHE A 19 2.857 11.772 14.744 1.00 25.00 H new ATOM 0 HA PHE A 19 0.154 12.604 14.498 1.00 25.00 H new ATOM 0 HB2 PHE A 19 1.867 12.565 12.663 1.00 25.00 H new ATOM 0 HB3 PHE A 19 1.858 10.813 12.707 1.00 25.00 H new ATOM 0 HD1 PHE A 19 0.083 9.530 11.678 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -0.140 13.820 11.854 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -1.816 9.489 10.061 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -2.038 13.797 10.239 1.00 25.00 H new ATOM 0 HZ PHE A 19 -2.882 11.628 9.338 1.00 25.00 H new ATOM 287 N VAL A 20 0.615 9.347 14.883 1.00 25.00 N ATOM 288 CA VAL A 20 -0.123 8.092 15.108 1.00 25.00 C ATOM 289 C VAL A 20 -0.731 7.976 16.514 1.00 25.00 C ATOM 290 O VAL A 20 -1.725 7.279 16.701 1.00 25.00 O ATOM 291 CB VAL A 20 0.753 6.823 14.817 1.00 25.00 C ATOM 292 CG1 VAL A 20 1.330 6.890 13.418 1.00 25.00 C ATOM 293 CG2 VAL A 20 1.878 6.669 15.819 1.00 25.00 C ATOM 0 H VAL A 20 1.631 9.260 14.917 1.00 25.00 H new ATOM 0 HA VAL A 20 -0.945 8.132 14.393 1.00 25.00 H new ATOM 0 HB VAL A 20 0.100 5.955 14.905 1.00 25.00 H new ATOM 0 HG11 VAL A 20 1.935 6.003 13.231 1.00 25.00 H new ATOM 0 HG12 VAL A 20 0.519 6.935 12.692 1.00 25.00 H new ATOM 0 HG13 VAL A 20 1.952 7.780 13.323 1.00 25.00 H new ATOM 0 HG21 VAL A 20 2.459 5.778 15.580 1.00 25.00 H new ATOM 0 HG22 VAL A 20 2.525 7.546 15.778 1.00 25.00 H new ATOM 0 HG23 VAL A 20 1.462 6.572 16.822 1.00 25.00 H new ATOM 303 N CYS A 21 -0.116 8.625 17.501 1.00 25.00 N ATOM 304 CA CYS A 21 -0.552 8.487 18.910 1.00 25.00 C ATOM 305 C CYS A 21 -0.738 9.780 19.713 1.00 25.00 C ATOM 306 O CYS A 21 -1.205 9.739 20.851 1.00 25.00 O ATOM 307 CB CYS A 21 0.433 7.583 19.655 1.00 25.00 C ATOM 308 SG CYS A 21 0.253 5.847 19.140 1.00 25.00 S ATOM 0 H CYS A 21 0.680 9.249 17.365 1.00 25.00 H new ATOM 0 HA CYS A 21 -1.554 8.063 18.837 1.00 25.00 H new ATOM 0 HB2 CYS A 21 1.453 7.917 19.465 1.00 25.00 H new ATOM 0 HB3 CYS A 21 0.266 7.666 20.729 1.00 25.00 H new ATOM 313 N GLY A 22 -0.403 10.921 19.140 1.00 25.00 N ATOM 314 CA GLY A 22 -0.565 12.183 19.842 1.00 25.00 C ATOM 315 C GLY A 22 0.456 12.397 20.941 1.00 25.00 C ATOM 316 O GLY A 22 1.452 11.682 21.053 1.00 25.00 O ATOM 0 H GLY A 22 -0.020 11.002 18.198 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -0.493 13.001 19.125 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -1.565 12.225 20.273 1.00 25.00 H new ATOM 320 N ASP A 23 0.169 13.369 21.795 1.00 25.00 N ATOM 321 CA ASP A 23 1.024 13.718 22.941 1.00 25.00 C ATOM 322 C ASP A 23 0.970 12.655 24.049 1.00 25.00 C ATOM 323 O ASP A 23 1.547 12.810 25.117 1.00 25.00 O ATOM 324 CB ASP A 23 0.619 15.081 23.507 1.00 25.00 C ATOM 325 CG ASP A 23 1.709 15.706 24.375 1.00 25.00 C ATOM 326 OD1 ASP A 23 1.359 16.478 25.294 1.00 25.00 O ATOM 327 OD2 ASP A 23 2.907 15.457 24.115 1.00 25.00 O ATOM 0 H ASP A 23 -0.668 13.947 21.719 1.00 25.00 H new ATOM 0 HA ASP A 23 2.050 13.763 22.577 1.00 25.00 H new ATOM 0 HB2 ASP A 23 0.384 15.756 22.684 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -0.290 14.969 24.097 1.00 25.00 H new ATOM 332 N ARG A 24 0.238 11.571 23.805 1.00 25.00 N ATOM 333 CA ARG A 24 0.123 10.477 24.766 1.00 25.00 C ATOM 334 C ARG A 24 1.472 9.814 25.032 1.00 25.00 C ATOM 335 O ARG A 24 1.623 9.082 26.011 1.00 25.00 O ATOM 336 CB ARG A 24 -0.869 9.430 24.247 1.00 25.00 C ATOM 337 CG ARG A 24 -2.277 9.978 23.907 1.00 25.00 C ATOM 338 CD ARG A 24 -2.887 10.801 25.039 1.00 25.00 C ATOM 339 NE ARG A 24 -2.728 10.114 26.326 1.00 25.00 N ATOM 340 CZ ARG A 24 -3.194 10.542 27.492 1.00 25.00 C ATOM 341 NH1 ARG A 24 -3.883 11.652 27.606 1.00 25.00 N ATOM 342 NH2 ARG A 24 -2.955 9.841 28.564 1.00 25.00 N ATOM 0 H ARG A 24 -0.288 11.426 22.943 1.00 25.00 H new ATOM 0 HA ARG A 24 -0.237 10.898 25.705 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -0.451 8.965 23.354 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -0.972 8.645 24.996 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -2.214 10.595 23.010 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -2.939 9.144 23.674 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -2.408 11.779 25.082 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -3.945 10.972 24.841 1.00 25.00 H new ATOM 0 HE ARG A 24 -2.215 9.232 26.324 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -4.077 12.219 26.781 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -4.225 11.948 28.520 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -2.417 8.977 28.499 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -3.306 10.156 29.468 1.00 25.00 H new ATOM 356 N GLY A 25 2.448 10.114 24.189 1.00 25.00 N ATOM 357 CA GLY A 25 3.808 9.665 24.413 1.00 25.00 C ATOM 358 C GLY A 25 4.150 8.395 23.676 1.00 25.00 C ATOM 359 O GLY A 25 3.279 7.636 23.244 1.00 25.00 O ATOM 0 H GLY A 25 2.320 10.668 23.342 1.00 25.00 H new ATOM 0 HA2 GLY A 25 4.497 10.451 24.105 1.00 25.00 H new ATOM 0 HA3 GLY A 25 3.959 9.508 25.481 1.00 25.00 H new ATOM 363 N PHE A 26 5.444 8.164 23.533 1.00 25.00 N ATOM 364 CA PHE A 26 5.959 7.000 22.838 1.00 25.00 C ATOM 365 C PHE A 26 7.384 6.755 23.300 1.00 25.00 C ATOM 366 O PHE A 26 8.009 7.608 23.935 1.00 25.00 O ATOM 367 CB PHE A 26 5.923 7.231 21.321 1.00 25.00 C ATOM 368 CG PHE A 26 6.472 8.559 20.908 1.00 25.00 C ATOM 369 CD1 PHE A 26 7.853 8.733 20.705 1.00 25.00 C ATOM 370 CD2 PHE A 26 5.606 9.657 20.727 1.00 25.00 C ATOM 371 CE1 PHE A 26 8.374 9.994 20.336 1.00 25.00 C ATOM 372 CE2 PHE A 26 6.114 10.921 20.361 1.00 25.00 C ATOM 373 CZ PHE A 26 7.500 11.091 20.172 1.00 25.00 C ATOM 0 H PHE A 26 6.169 8.782 23.898 1.00 25.00 H new ATOM 0 HA PHE A 26 5.343 6.129 23.063 1.00 25.00 H new ATOM 0 HB2 PHE A 26 6.491 6.442 20.828 1.00 25.00 H new ATOM 0 HB3 PHE A 26 4.893 7.148 20.973 1.00 25.00 H new ATOM 0 HD1 PHE A 26 8.522 7.895 20.832 1.00 25.00 H new ATOM 0 HD2 PHE A 26 4.543 9.529 20.870 1.00 25.00 H new ATOM 0 HE1 PHE A 26 9.435 10.118 20.180 1.00 25.00 H new ATOM 0 HE2 PHE A 26 5.443 11.756 20.226 1.00 25.00 H new ATOM 0 HZ PHE A 26 7.894 12.060 19.902 1.00 25.00 H new ATOM 383 N TYR A 27 7.889 5.585 22.972 1.00 25.00 N ATOM 384 CA TYR A 27 9.247 5.187 23.281 1.00 25.00 C ATOM 385 C TYR A 27 10.034 5.333 21.989 1.00 25.00 C ATOM 386 O TYR A 27 9.456 5.275 20.917 1.00 25.00 O ATOM 387 CB TYR A 27 9.254 3.719 23.713 1.00 25.00 C ATOM 388 CG TYR A 27 8.526 3.428 25.018 1.00 25.00 C ATOM 389 CD1 TYR A 27 7.132 3.152 25.046 1.00 25.00 C ATOM 390 CD2 TYR A 27 9.235 3.393 26.237 1.00 25.00 C ATOM 391 CE1 TYR A 27 6.486 2.823 26.266 1.00 25.00 C ATOM 392 CE2 TYR A 27 8.580 3.074 27.454 1.00 25.00 C ATOM 393 CZ TYR A 27 7.213 2.788 27.453 1.00 25.00 C ATOM 394 OH TYR A 27 6.578 2.469 28.625 1.00 25.00 O ATOM 0 H TYR A 27 7.358 4.870 22.474 1.00 25.00 H new ATOM 0 HA TYR A 27 9.673 5.791 24.082 1.00 25.00 H new ATOM 0 HB2 TYR A 27 8.802 3.121 22.922 1.00 25.00 H new ATOM 0 HB3 TYR A 27 10.288 3.390 23.810 1.00 25.00 H new ATOM 0 HD1 TYR A 27 6.560 3.193 24.131 1.00 25.00 H new ATOM 0 HD2 TYR A 27 10.292 3.612 26.244 1.00 25.00 H new ATOM 0 HE1 TYR A 27 5.429 2.600 26.274 1.00 25.00 H new ATOM 0 HE2 TYR A 27 9.137 3.052 28.379 1.00 25.00 H new ATOM 0 HH TYR A 27 7.224 2.487 29.362 1.00 25.00 H new ATOM 404 N PHE A 28 11.354 5.445 22.069 1.00 25.00 N ATOM 405 CA PHE A 28 12.165 5.422 20.857 1.00 25.00 C ATOM 406 C PHE A 28 12.903 4.122 20.880 1.00 25.00 C ATOM 407 O PHE A 28 13.045 3.452 19.888 1.00 25.00 O ATOM 408 CB PHE A 28 13.176 6.567 20.820 1.00 25.00 C ATOM 409 CG PHE A 28 13.097 7.389 19.564 1.00 25.00 C ATOM 410 CD1 PHE A 28 11.962 8.181 19.299 1.00 25.00 C ATOM 411 CD2 PHE A 28 14.144 7.359 18.620 1.00 25.00 C ATOM 412 CE1 PHE A 28 11.870 8.938 18.106 1.00 25.00 C ATOM 413 CE2 PHE A 28 14.064 8.119 17.424 1.00 25.00 C ATOM 414 CZ PHE A 28 12.923 8.906 17.168 1.00 25.00 C ATOM 0 H PHE A 28 11.877 5.550 22.938 1.00 25.00 H new ATOM 0 HA PHE A 28 11.526 5.533 19.981 1.00 25.00 H new ATOM 0 HB2 PHE A 28 13.012 7.215 21.681 1.00 25.00 H new ATOM 0 HB3 PHE A 28 14.182 6.158 20.916 1.00 25.00 H new ATOM 0 HD1 PHE A 28 11.153 8.211 20.014 1.00 25.00 H new ATOM 0 HD2 PHE A 28 15.016 6.751 18.809 1.00 25.00 H new ATOM 0 HE1 PHE A 28 10.994 9.540 17.914 1.00 25.00 H new ATOM 0 HE2 PHE A 28 14.875 8.094 16.712 1.00 25.00 H new ATOM 0 HZ PHE A 28 12.855 9.482 16.257 1.00 25.00 H new ATOM 424 N ASN A 29 13.409 3.808 22.057 1.00 25.00 N ATOM 425 CA ASN A 29 14.300 2.683 22.267 1.00 25.00 C ATOM 426 C ASN A 29 13.980 1.946 23.547 1.00 25.00 C ATOM 427 O ASN A 29 14.827 1.276 24.122 1.00 25.00 O ATOM 428 CB ASN A 29 15.734 3.207 22.294 1.00 25.00 C ATOM 429 CG ASN A 29 15.987 4.223 23.408 1.00 25.00 C ATOM 430 OD1 ASN A 29 15.092 4.932 23.865 1.00 25.00 O ATOM 431 ND2 ASN A 29 17.215 4.328 23.808 1.00 25.00 N ATOM 0 H ASN A 29 13.210 4.335 22.907 1.00 25.00 H new ATOM 0 HA ASN A 29 14.172 1.969 21.453 1.00 25.00 H new ATOM 0 HB2 ASN A 29 16.418 2.367 22.416 1.00 25.00 H new ATOM 0 HB3 ASN A 29 15.963 3.668 21.333 1.00 25.00 H new ATOM 0 HD21 ASN A 29 17.462 5.014 24.522 1.00 25.00 H new ATOM 0 HD22 ASN A 29 17.935 3.725 23.409 1.00 25.00 H new ATOM 438 N ARG A 30 12.723 2.068 23.958 1.00 25.00 N ATOM 439 CA ARG A 30 12.165 1.325 25.101 1.00 25.00 C ATOM 440 C ARG A 30 13.091 1.214 26.315 1.00 25.00 C ATOM 441 O ARG A 30 13.406 0.116 26.767 1.00 25.00 O ATOM 442 CB ARG A 30 11.810 -0.070 24.624 1.00 25.00 C ATOM 443 CG ARG A 30 11.232 -0.074 23.245 1.00 25.00 C ATOM 444 CD ARG A 30 10.398 -1.310 23.036 1.00 25.00 C ATOM 445 NE ARG A 30 11.191 -2.522 23.307 1.00 25.00 N ATOM 446 CZ ARG A 30 10.726 -3.763 23.309 1.00 25.00 C ATOM 447 NH1 ARG A 30 9.473 -4.047 23.041 1.00 25.00 N ATOM 448 NH2 ARG A 30 11.547 -4.730 23.600 1.00 25.00 N ATOM 0 H ARG A 30 12.050 2.689 23.509 1.00 25.00 H new ATOM 0 HA ARG A 30 11.298 1.889 25.445 1.00 25.00 H new ATOM 0 HB2 ARG A 30 12.703 -0.695 24.642 1.00 25.00 H new ATOM 0 HB3 ARG A 30 11.095 -0.516 25.315 1.00 25.00 H new ATOM 0 HG2 ARG A 30 10.620 0.816 23.096 1.00 25.00 H new ATOM 0 HG3 ARG A 30 12.033 -0.037 22.507 1.00 25.00 H new ATOM 0 HD2 ARG A 30 9.528 -1.284 23.692 1.00 25.00 H new ATOM 0 HD3 ARG A 30 10.024 -1.335 22.012 1.00 25.00 H new ATOM 0 HE ARG A 30 12.182 -2.395 23.510 1.00 25.00 H new ATOM 0 HH11 ARG A 30 8.816 -3.298 22.820 1.00 25.00 H new ATOM 0 HH12 ARG A 30 9.156 -5.016 23.053 1.00 25.00 H new ATOM 0 HH21 ARG A 30 12.521 -4.523 23.819 1.00 25.00 H new ATOM 0 HH22 ARG A 30 11.216 -5.695 23.609 1.00 25.00 H new ATOM 462 N PRO A 31 13.579 2.352 26.823 1.00 25.00 N ATOM 463 CA PRO A 31 14.640 2.198 27.821 1.00 25.00 C ATOM 464 C PRO A 31 14.170 1.666 29.163 1.00 25.00 C ATOM 465 O PRO A 31 14.880 0.936 29.847 1.00 25.00 O ATOM 466 CB PRO A 31 15.172 3.621 27.968 1.00 25.00 C ATOM 467 CG PRO A 31 14.025 4.510 27.595 1.00 25.00 C ATOM 468 CD PRO A 31 13.330 3.766 26.486 1.00 25.00 C ATOM 0 HA PRO A 31 15.376 1.461 27.500 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.504 3.814 28.988 1.00 25.00 H new ATOM 0 HB3 PRO A 31 16.029 3.790 27.316 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.359 4.678 28.441 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.371 5.489 27.263 1.00 25.00 H new ATOM 0 HD2 PRO A 31 12.264 3.991 26.456 1.00 25.00 H new ATOM 0 HD3 PRO A 31 13.738 4.025 25.509 1.00 25.00 H new ATOM 662 N GLY A 43 15.710 0.317 18.404 1.00 25.00 N ATOM 663 CA GLY A 43 14.671 1.304 18.571 1.00 25.00 C ATOM 664 C GLY A 43 13.971 1.559 17.268 1.00 25.00 C ATOM 665 O GLY A 43 14.358 1.016 16.252 1.00 25.00 O ATOM 0 HA2 GLY A 43 13.952 0.961 19.315 1.00 25.00 H new ATOM 0 HA3 GLY A 43 15.101 2.232 18.947 1.00 25.00 H new ATOM 669 N ILE A 44 12.970 2.421 17.297 1.00 25.00 N ATOM 670 CA ILE A 44 12.198 2.785 16.114 1.00 25.00 C ATOM 671 C ILE A 44 13.116 3.386 15.047 1.00 25.00 C ATOM 672 O ILE A 44 12.892 3.238 13.863 1.00 25.00 O ATOM 673 CB ILE A 44 11.072 3.787 16.517 1.00 25.00 C ATOM 674 CG1 ILE A 44 10.141 4.068 15.337 1.00 25.00 C ATOM 675 CG2 ILE A 44 11.663 5.110 17.036 1.00 25.00 C ATOM 676 CD1 ILE A 44 9.140 2.978 15.056 1.00 25.00 C ATOM 0 H ILE A 44 12.665 2.894 18.148 1.00 25.00 H new ATOM 0 HA ILE A 44 11.735 1.893 15.691 1.00 25.00 H new ATOM 0 HB ILE A 44 10.497 3.323 17.318 1.00 25.00 H new ATOM 0 HG12 ILE A 44 9.603 4.997 15.528 1.00 25.00 H new ATOM 0 HG13 ILE A 44 10.745 4.228 14.444 1.00 25.00 H new ATOM 0 HG21 ILE A 44 10.854 5.788 17.309 1.00 25.00 H new ATOM 0 HG22 ILE A 44 12.282 4.913 17.911 1.00 25.00 H new ATOM 0 HG23 ILE A 44 12.272 5.567 16.256 1.00 25.00 H new ATOM 0 HD11 ILE A 44 8.522 3.262 14.204 1.00 25.00 H new ATOM 0 HD12 ILE A 44 9.666 2.050 14.830 1.00 25.00 H new ATOM 0 HD13 ILE A 44 8.506 2.832 15.931 1.00 25.00 H new ATOM 688 N VAL A 45 14.196 4.011 15.478 1.00 25.00 N ATOM 689 CA VAL A 45 15.187 4.549 14.554 1.00 25.00 C ATOM 690 C VAL A 45 15.831 3.429 13.713 1.00 25.00 C ATOM 691 O VAL A 45 16.147 3.639 12.553 1.00 25.00 O ATOM 692 CB VAL A 45 16.245 5.402 15.322 1.00 25.00 C ATOM 693 CG1 VAL A 45 16.962 4.575 16.393 1.00 25.00 C ATOM 694 CG2 VAL A 45 17.245 6.047 14.355 1.00 25.00 C ATOM 0 H VAL A 45 14.413 4.161 16.463 1.00 25.00 H new ATOM 0 HA VAL A 45 14.684 5.214 13.852 1.00 25.00 H new ATOM 0 HB VAL A 45 15.712 6.204 15.832 1.00 25.00 H new ATOM 0 HG11 VAL A 45 17.691 5.200 16.908 1.00 25.00 H new ATOM 0 HG12 VAL A 45 16.233 4.201 17.112 1.00 25.00 H new ATOM 0 HG13 VAL A 45 17.472 3.735 15.923 1.00 25.00 H new ATOM 0 HG21 VAL A 45 17.969 6.635 14.919 1.00 25.00 H new ATOM 0 HG22 VAL A 45 17.765 5.269 13.797 1.00 25.00 H new ATOM 0 HG23 VAL A 45 16.712 6.697 13.661 1.00 25.00 H new ATOM 704 N GLU A 46 15.959 2.224 14.251 1.00 25.00 N ATOM 705 CA GLU A 46 16.525 1.121 13.473 1.00 25.00 C ATOM 706 C GLU A 46 15.486 0.602 12.503 1.00 25.00 C ATOM 707 O GLU A 46 15.816 0.129 11.428 1.00 25.00 O ATOM 708 CB GLU A 46 17.021 -0.017 14.368 1.00 25.00 C ATOM 709 CG GLU A 46 17.861 0.473 15.530 1.00 25.00 C ATOM 710 CD GLU A 46 18.789 -0.584 16.114 1.00 25.00 C ATOM 711 OE1 GLU A 46 18.720 -1.763 15.719 1.00 25.00 O ATOM 712 OE2 GLU A 46 19.534 -0.228 17.052 1.00 25.00 O ATOM 0 H GLU A 46 15.686 1.984 15.204 1.00 25.00 H new ATOM 0 HA GLU A 46 17.387 1.504 12.926 1.00 25.00 H new ATOM 0 HB2 GLU A 46 16.164 -0.570 14.753 1.00 25.00 H new ATOM 0 HB3 GLU A 46 17.608 -0.714 13.770 1.00 25.00 H new ATOM 0 HG2 GLU A 46 18.458 1.323 15.200 1.00 25.00 H new ATOM 0 HG3 GLU A 46 17.199 0.835 16.317 1.00 25.00 H new ATOM 719 N GLU A 47 14.225 0.732 12.881 1.00 25.00 N ATOM 720 CA GLU A 47 13.125 0.236 12.061 1.00 25.00 C ATOM 721 C GLU A 47 12.778 1.188 10.921 1.00 25.00 C ATOM 722 O GLU A 47 12.353 0.758 9.863 1.00 25.00 O ATOM 723 CB GLU A 47 11.882 0.039 12.931 1.00 25.00 C ATOM 724 CG GLU A 47 12.119 -0.838 14.155 1.00 25.00 C ATOM 725 CD GLU A 47 12.627 -2.218 13.794 1.00 25.00 C ATOM 726 OE1 GLU A 47 11.877 -2.991 13.163 1.00 25.00 O ATOM 727 OE2 GLU A 47 13.753 -2.571 14.218 1.00 25.00 O ATOM 0 H GLU A 47 13.934 1.177 13.751 1.00 25.00 H new ATOM 0 HA GLU A 47 13.449 -0.710 11.627 1.00 25.00 H new ATOM 0 HB2 GLU A 47 11.521 1.014 13.259 1.00 25.00 H new ATOM 0 HB3 GLU A 47 11.093 -0.405 12.325 1.00 25.00 H new ATOM 0 HG2 GLU A 47 12.839 -0.351 14.813 1.00 25.00 H new ATOM 0 HG3 GLU A 47 11.189 -0.933 14.715 1.00 25.00 H new ATOM 734 N CYS A 48 12.920 2.484 11.163 1.00 25.00 N ATOM 735 CA CYS A 48 12.485 3.498 10.203 1.00 25.00 C ATOM 736 C CYS A 48 13.593 4.329 9.556 1.00 25.00 C ATOM 737 O CYS A 48 13.339 4.978 8.558 1.00 25.00 O ATOM 738 CB CYS A 48 11.508 4.449 10.888 1.00 25.00 C ATOM 739 SG CYS A 48 10.059 3.620 11.618 1.00 25.00 S ATOM 0 H CYS A 48 13.333 2.862 12.016 1.00 25.00 H new ATOM 0 HA CYS A 48 12.030 2.933 9.390 1.00 25.00 H new ATOM 0 HB2 CYS A 48 12.035 4.994 11.671 1.00 25.00 H new ATOM 0 HB3 CYS A 48 11.165 5.186 10.162 1.00 25.00 H new ATOM 744 N CYS A 49 14.802 4.332 10.108 1.00 25.00 N ATOM 745 CA CYS A 49 15.915 5.087 9.497 1.00 25.00 C ATOM 746 C CYS A 49 16.951 4.134 8.897 1.00 25.00 C ATOM 747 O CYS A 49 17.458 4.362 7.805 1.00 25.00 O ATOM 748 CB CYS A 49 16.578 6.034 10.513 1.00 25.00 C ATOM 749 SG CYS A 49 17.626 7.312 9.731 1.00 25.00 S ATOM 0 H CYS A 49 15.044 3.832 10.963 1.00 25.00 H new ATOM 0 HA CYS A 49 15.498 5.697 8.695 1.00 25.00 H new ATOM 0 HB2 CYS A 49 15.803 6.521 11.105 1.00 25.00 H new ATOM 0 HB3 CYS A 49 17.185 5.448 11.203 1.00 25.00 H new ATOM 754 N PHE A 50 17.235 3.044 9.600 1.00 25.00 N ATOM 755 CA PHE A 50 18.167 2.026 9.096 1.00 25.00 C ATOM 756 C PHE A 50 17.404 0.956 8.299 1.00 25.00 C ATOM 757 O PHE A 50 18.002 0.114 7.623 1.00 25.00 O ATOM 758 CB PHE A 50 18.930 1.388 10.263 1.00 25.00 C ATOM 759 CG PHE A 50 19.864 2.343 10.970 1.00 25.00 C ATOM 760 CD1 PHE A 50 19.431 3.076 12.091 1.00 25.00 C ATOM 761 CD2 PHE A 50 21.187 2.511 10.522 1.00 25.00 C ATOM 762 CE1 PHE A 50 20.300 3.954 12.767 1.00 25.00 C ATOM 763 CE2 PHE A 50 22.072 3.399 11.192 1.00 25.00 C ATOM 764 CZ PHE A 50 21.618 4.121 12.318 1.00 25.00 C ATOM 0 H PHE A 50 16.839 2.837 10.517 1.00 25.00 H new ATOM 0 HA PHE A 50 18.887 2.503 8.430 1.00 25.00 H new ATOM 0 HB2 PHE A 50 18.213 0.995 10.983 1.00 25.00 H new ATOM 0 HB3 PHE A 50 19.505 0.540 9.890 1.00 25.00 H new ATOM 0 HD1 PHE A 50 18.415 2.963 12.439 1.00 25.00 H new ATOM 0 HD2 PHE A 50 21.534 1.960 9.660 1.00 25.00 H new ATOM 0 HE1 PHE A 50 19.951 4.499 13.632 1.00 25.00 H new ATOM 0 HE2 PHE A 50 23.086 3.521 10.842 1.00 25.00 H new ATOM 0 HZ PHE A 50 22.284 4.799 12.831 1.00 25.00 H new ATOM 774 N ARG A 51 16.081 1.025 8.364 1.00 25.00 N ATOM 775 CA ARG A 51 15.174 0.149 7.614 1.00 25.00 C ATOM 776 C ARG A 51 14.003 1.043 7.243 1.00 25.00 C ATOM 777 O ARG A 51 14.026 2.219 7.559 1.00 25.00 O ATOM 778 CB ARG A 51 14.691 -1.027 8.485 1.00 25.00 C ATOM 779 CG ARG A 51 15.689 -2.161 8.639 1.00 25.00 C ATOM 780 CD ARG A 51 15.814 -2.933 7.333 1.00 25.00 C ATOM 781 NE ARG A 51 16.669 -4.120 7.473 1.00 25.00 N ATOM 782 CZ ARG A 51 16.888 -5.019 6.521 1.00 25.00 C ATOM 783 NH1 ARG A 51 16.331 -4.933 5.336 1.00 25.00 N ATOM 784 NH2 ARG A 51 17.672 -6.031 6.767 1.00 25.00 N ATOM 0 H ARG A 51 15.593 1.703 8.949 1.00 25.00 H new ATOM 0 HA ARG A 51 15.661 -0.292 6.744 1.00 25.00 H new ATOM 0 HB2 ARG A 51 14.439 -0.647 9.475 1.00 25.00 H new ATOM 0 HB3 ARG A 51 13.773 -1.426 8.054 1.00 25.00 H new ATOM 0 HG2 ARG A 51 16.661 -1.762 8.929 1.00 25.00 H new ATOM 0 HG3 ARG A 51 15.369 -2.831 9.437 1.00 25.00 H new ATOM 0 HD2 ARG A 51 14.823 -3.238 6.996 1.00 25.00 H new ATOM 0 HD3 ARG A 51 16.225 -2.279 6.564 1.00 25.00 H new ATOM 0 HE ARG A 51 17.130 -4.264 8.371 1.00 25.00 H new ATOM 0 HH11 ARG A 51 15.706 -4.156 5.121 1.00 25.00 H new ATOM 0 HH12 ARG A 51 16.523 -5.643 4.629 1.00 25.00 H new ATOM 0 HH21 ARG A 51 18.110 -6.126 7.683 1.00 25.00 H new ATOM 0 HH22 ARG A 51 17.848 -6.728 6.043 1.00 25.00 H new ATOM 798 N SER A 52 12.994 0.484 6.594 1.00 25.00 N ATOM 799 CA SER A 52 11.768 1.208 6.261 1.00 25.00 C ATOM 800 C SER A 52 10.675 0.594 7.127 1.00 25.00 C ATOM 801 O SER A 52 10.753 -0.594 7.455 1.00 25.00 O ATOM 802 CB SER A 52 11.444 1.037 4.774 1.00 25.00 C ATOM 803 OG SER A 52 10.194 1.608 4.442 1.00 25.00 O ATOM 0 H SER A 52 12.998 -0.487 6.281 1.00 25.00 H new ATOM 0 HA SER A 52 11.864 2.278 6.446 1.00 25.00 H new ATOM 0 HB2 SER A 52 12.227 1.502 4.175 1.00 25.00 H new ATOM 0 HB3 SER A 52 11.438 -0.024 4.523 1.00 25.00 H new ATOM 0 HG SER A 52 10.020 1.482 3.486 1.00 25.00 H new ATOM 809 N CYS A 53 9.689 1.390 7.517 1.00 25.00 N ATOM 810 CA CYS A 53 8.639 0.934 8.424 1.00 25.00 C ATOM 811 C CYS A 53 7.276 1.474 8.011 1.00 25.00 C ATOM 812 O CYS A 53 7.172 2.475 7.311 1.00 25.00 O ATOM 813 CB CYS A 53 8.950 1.409 9.843 1.00 25.00 C ATOM 814 SG CYS A 53 8.859 3.220 10.033 1.00 25.00 S ATOM 0 H CYS A 53 9.592 2.361 7.219 1.00 25.00 H new ATOM 0 HA CYS A 53 8.608 -0.155 8.384 1.00 25.00 H new ATOM 0 HB2 CYS A 53 8.251 0.942 10.537 1.00 25.00 H new ATOM 0 HB3 CYS A 53 9.948 1.071 10.121 1.00 25.00 H new ATOM 819 N ASP A 54 6.236 0.810 8.486 1.00 25.00 N ATOM 820 CA ASP A 54 4.856 1.236 8.257 1.00 25.00 C ATOM 821 C ASP A 54 4.376 2.009 9.473 1.00 25.00 C ATOM 822 O ASP A 54 4.910 1.832 10.567 1.00 25.00 O ATOM 823 CB ASP A 54 3.951 0.014 8.087 1.00 25.00 C ATOM 824 CG ASP A 54 3.997 -0.550 6.690 1.00 25.00 C ATOM 825 OD1 ASP A 54 3.660 0.191 5.747 1.00 25.00 O ATOM 826 OD2 ASP A 54 4.311 -1.746 6.542 1.00 25.00 O ATOM 0 H ASP A 54 6.319 -0.041 9.042 1.00 25.00 H new ATOM 0 HA ASP A 54 4.818 1.853 7.359 1.00 25.00 H new ATOM 0 HB2 ASP A 54 4.251 -0.757 8.797 1.00 25.00 H new ATOM 0 HB3 ASP A 54 2.925 0.290 8.330 1.00 25.00 H new ATOM 831 N LEU A 55 3.301 2.773 9.315 1.00 25.00 N ATOM 832 CA LEU A 55 2.671 3.470 10.448 1.00 25.00 C ATOM 833 C LEU A 55 2.220 2.460 11.490 1.00 25.00 C ATOM 834 O LEU A 55 2.153 2.743 12.678 1.00 25.00 O ATOM 835 CB LEU A 55 1.469 4.302 9.959 1.00 25.00 C ATOM 836 CG LEU A 55 0.009 3.885 10.249 1.00 25.00 C ATOM 837 CD1 LEU A 55 -0.888 5.119 10.192 1.00 25.00 C ATOM 838 CD2 LEU A 55 -0.496 2.856 9.221 1.00 25.00 C ATOM 0 H LEU A 55 2.842 2.930 8.418 1.00 25.00 H new ATOM 0 HA LEU A 55 3.400 4.143 10.899 1.00 25.00 H new ATOM 0 HB2 LEU A 55 1.596 5.305 10.366 1.00 25.00 H new ATOM 0 HB3 LEU A 55 1.563 4.383 8.876 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.023 3.430 11.239 1.00 25.00 H new ATOM 0 HD11 LEU A 55 -1.919 4.829 10.396 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.560 5.842 10.939 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.827 5.568 9.201 1.00 25.00 H new ATOM 0 HD21 LEU A 55 -1.526 2.584 9.454 1.00 25.00 H new ATOM 0 HD22 LEU A 55 -0.452 3.289 8.221 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.132 1.966 9.259 1.00 25.00 H new ATOM 850 N ALA A 56 1.912 1.268 11.013 1.00 25.00 N ATOM 851 CA ALA A 56 1.420 0.200 11.848 1.00 25.00 C ATOM 852 C ALA A 56 2.538 -0.325 12.757 1.00 25.00 C ATOM 853 O ALA A 56 2.332 -0.528 13.951 1.00 25.00 O ATOM 854 CB ALA A 56 0.876 -0.883 10.944 1.00 25.00 C ATOM 0 H ALA A 56 1.999 1.017 10.028 1.00 25.00 H new ATOM 0 HA ALA A 56 0.624 0.556 12.502 1.00 25.00 H new ATOM 0 HB1 ALA A 56 0.496 -1.706 11.550 1.00 25.00 H new ATOM 0 HB2 ALA A 56 0.068 -0.477 10.335 1.00 25.00 H new ATOM 0 HB3 ALA A 56 1.671 -1.248 10.294 1.00 25.00 H new ATOM 860 N LEU A 57 3.730 -0.480 12.193 1.00 25.00 N ATOM 861 CA LEU A 57 4.911 -0.891 12.955 1.00 25.00 C ATOM 862 C LEU A 57 5.248 0.223 13.935 1.00 25.00 C ATOM 863 O LEU A 57 5.516 -0.007 15.107 1.00 25.00 O ATOM 864 CB LEU A 57 6.085 -1.139 11.985 1.00 25.00 C ATOM 865 CG LEU A 57 7.421 -1.685 12.535 1.00 25.00 C ATOM 866 CD1 LEU A 57 8.237 -2.246 11.368 1.00 25.00 C ATOM 867 CD2 LEU A 57 8.260 -0.643 13.271 1.00 25.00 C ATOM 0 H LEU A 57 3.908 -0.326 11.201 1.00 25.00 H new ATOM 0 HA LEU A 57 4.720 -1.814 13.502 1.00 25.00 H new ATOM 0 HB2 LEU A 57 5.737 -1.835 11.221 1.00 25.00 H new ATOM 0 HB3 LEU A 57 6.299 -0.196 11.483 1.00 25.00 H new ATOM 0 HG LEU A 57 7.171 -2.454 13.266 1.00 25.00 H new ATOM 0 HD11 LEU A 57 9.184 -2.636 11.741 1.00 25.00 H new ATOM 0 HD12 LEU A 57 7.679 -3.049 10.886 1.00 25.00 H new ATOM 0 HD13 LEU A 57 8.430 -1.454 10.645 1.00 25.00 H new ATOM 0 HD21 LEU A 57 9.182 -1.103 13.627 1.00 25.00 H new ATOM 0 HD22 LEU A 57 8.501 0.175 12.592 1.00 25.00 H new ATOM 0 HD23 LEU A 57 7.697 -0.256 14.120 1.00 25.00 H new ATOM 879 N LEU A 58 5.219 1.445 13.438 1.00 25.00 N ATOM 880 CA LEU A 58 5.564 2.614 14.202 1.00 25.00 C ATOM 881 C LEU A 58 4.666 2.832 15.421 1.00 25.00 C ATOM 882 O LEU A 58 5.141 3.200 16.494 1.00 25.00 O ATOM 883 CB LEU A 58 5.498 3.779 13.219 1.00 25.00 C ATOM 884 CG LEU A 58 6.030 5.118 13.674 1.00 25.00 C ATOM 885 CD1 LEU A 58 6.695 5.830 12.512 1.00 25.00 C ATOM 886 CD2 LEU A 58 4.906 5.961 14.212 1.00 25.00 C ATOM 0 H LEU A 58 4.950 1.649 12.476 1.00 25.00 H new ATOM 0 HA LEU A 58 6.559 2.507 14.635 1.00 25.00 H new ATOM 0 HB2 LEU A 58 6.043 3.490 12.321 1.00 25.00 H new ATOM 0 HB3 LEU A 58 4.456 3.914 12.930 1.00 25.00 H new ATOM 0 HG LEU A 58 6.765 4.958 14.463 1.00 25.00 H new ATOM 0 HD11 LEU A 58 7.076 6.795 12.847 1.00 25.00 H new ATOM 0 HD12 LEU A 58 7.520 5.224 12.138 1.00 25.00 H new ATOM 0 HD13 LEU A 58 5.967 5.984 11.715 1.00 25.00 H new ATOM 0 HD21 LEU A 58 5.298 6.925 14.538 1.00 25.00 H new ATOM 0 HD22 LEU A 58 4.162 6.117 13.431 1.00 25.00 H new ATOM 0 HD23 LEU A 58 4.443 5.453 15.058 1.00 25.00 H new ATOM 898 N GLU A 59 3.386 2.533 15.274 1.00 25.00 N ATOM 899 CA GLU A 59 2.419 2.661 16.364 1.00 25.00 C ATOM 900 C GLU A 59 2.743 1.743 17.553 1.00 25.00 C ATOM 901 O GLU A 59 2.367 2.029 18.679 1.00 25.00 O ATOM 902 CB GLU A 59 1.019 2.361 15.804 1.00 25.00 C ATOM 903 CG GLU A 59 -0.161 2.559 16.787 1.00 25.00 C ATOM 904 CD GLU A 59 -0.409 1.362 17.682 1.00 25.00 C ATOM 905 OE1 GLU A 59 -1.006 1.432 18.724 1.00 25.00 O ATOM 906 OE2 GLU A 59 0.026 0.233 17.203 1.00 25.00 O ATOM 0 H GLU A 59 2.984 2.195 14.400 1.00 25.00 H new ATOM 0 HA GLU A 59 2.464 3.679 16.752 1.00 25.00 H new ATOM 0 HB2 GLU A 59 0.853 2.997 14.935 1.00 25.00 H new ATOM 0 HB3 GLU A 59 1.003 1.330 15.452 1.00 25.00 H new ATOM 0 HG2 GLU A 59 0.037 3.433 17.408 1.00 25.00 H new ATOM 0 HG3 GLU A 59 -1.066 2.771 16.218 1.00 25.00 H new ATOM 914 N THR A 60 3.462 0.656 17.322 1.00 25.00 N ATOM 915 CA THR A 60 3.784 -0.277 18.411 1.00 25.00 C ATOM 916 C THR A 60 4.706 0.345 19.459 1.00 25.00 C ATOM 917 O THR A 60 4.786 -0.132 20.589 1.00 25.00 O ATOM 918 CB THR A 60 4.416 -1.579 17.891 1.00 25.00 C ATOM 919 OG1 THR A 60 5.733 -1.321 17.399 1.00 25.00 O ATOM 920 CG2 THR A 60 3.577 -2.163 16.764 1.00 25.00 C ATOM 0 H THR A 60 3.832 0.393 16.409 1.00 25.00 H new ATOM 0 HA THR A 60 2.830 -0.511 18.883 1.00 25.00 H new ATOM 0 HB THR A 60 4.461 -2.290 18.716 1.00 25.00 H new ATOM 0 HG1 THR A 60 5.677 -0.781 16.583 1.00 25.00 H new ATOM 0 HG21 THR A 60 4.038 -3.084 16.407 1.00 25.00 H new ATOM 0 HG22 THR A 60 2.573 -2.378 17.131 1.00 25.00 H new ATOM 0 HG23 THR A 60 3.518 -1.446 15.945 1.00 25.00 H new ATOM 928 N TYR A 61 5.412 1.405 19.085 1.00 25.00 N ATOM 929 CA TYR A 61 6.304 2.097 20.012 1.00 25.00 C ATOM 930 C TYR A 61 5.574 3.102 20.900 1.00 25.00 C ATOM 931 O TYR A 61 6.199 3.735 21.752 1.00 25.00 O ATOM 932 CB TYR A 61 7.411 2.813 19.239 1.00 25.00 C ATOM 933 CG TYR A 61 8.611 1.931 19.013 1.00 25.00 C ATOM 934 CD1 TYR A 61 9.687 1.939 19.925 1.00 25.00 C ATOM 935 CD2 TYR A 61 8.676 1.076 17.897 1.00 25.00 C ATOM 936 CE1 TYR A 61 10.811 1.097 19.739 1.00 25.00 C ATOM 937 CE2 TYR A 61 9.795 0.237 17.687 1.00 25.00 C ATOM 938 CZ TYR A 61 10.853 0.243 18.616 1.00 25.00 C ATOM 939 OH TYR A 61 11.930 -0.588 18.426 1.00 25.00 O ATOM 0 H TYR A 61 5.385 1.805 18.147 1.00 25.00 H new ATOM 0 HA TYR A 61 6.729 1.335 20.665 1.00 25.00 H new ATOM 0 HB2 TYR A 61 7.022 3.147 18.277 1.00 25.00 H new ATOM 0 HB3 TYR A 61 7.716 3.705 19.787 1.00 25.00 H new ATOM 0 HD1 TYR A 61 9.653 2.598 20.780 1.00 25.00 H new ATOM 0 HD2 TYR A 61 7.859 1.060 17.191 1.00 25.00 H new ATOM 0 HE1 TYR A 61 11.626 1.108 20.448 1.00 25.00 H new ATOM 0 HE2 TYR A 61 9.838 -0.404 16.819 1.00 25.00 H new ATOM 0 HH TYR A 61 11.800 -1.110 17.607 1.00 25.00 H new ATOM 949 N CYS A 62 4.274 3.271 20.716 1.00 25.00 N ATOM 950 CA CYS A 62 3.520 4.220 21.529 1.00 25.00 C ATOM 951 C CYS A 62 3.477 3.805 22.996 1.00 25.00 C ATOM 952 O CYS A 62 3.593 2.634 23.339 1.00 25.00 O ATOM 953 CB CYS A 62 2.110 4.381 20.988 1.00 25.00 C ATOM 954 SG CYS A 62 2.121 5.105 19.325 1.00 25.00 S ATOM 0 H CYS A 62 3.721 2.771 20.020 1.00 25.00 H new ATOM 0 HA CYS A 62 4.036 5.178 21.472 1.00 25.00 H new ATOM 0 HB2 CYS A 62 1.615 3.410 20.961 1.00 25.00 H new ATOM 0 HB3 CYS A 62 1.531 5.015 21.659 1.00 25.00 H new ATOM 959 N ALA A 63 3.332 4.795 23.864 1.00 25.00 N ATOM 960 CA ALA A 63 3.349 4.569 25.302 1.00 25.00 C ATOM 961 C ALA A 63 2.034 3.969 25.794 1.00 25.00 C ATOM 962 O ALA A 63 1.959 3.418 26.891 1.00 25.00 O ATOM 963 CB ALA A 63 3.629 5.883 26.007 1.00 25.00 C ATOM 0 H ALA A 63 3.200 5.770 23.595 1.00 25.00 H new ATOM 0 HA ALA A 63 4.136 3.851 25.532 1.00 25.00 H new ATOM 0 HB1 ALA A 63 3.643 5.722 27.085 1.00 25.00 H new ATOM 0 HB2 ALA A 63 4.596 6.270 25.685 1.00 25.00 H new ATOM 0 HB3 ALA A 63 2.849 6.603 25.758 1.00 25.00 H new