USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 Set 1.1: A 15 CYS SG : rot -167:sc= 1.03 USER MOD Set 1.2: A 18 CYS SG : rot -70:sc= -0.36 USER MOD Set 1.3: A 35 CYS SG : rot 75:sc= 0.562 USER MOD Set 1.4: A 38 CYS SG : rot 119:sc= 0.211 USER MOD Set 2.1: A 30 CYS SG : rot 91:sc= 0.0404 USER MOD Set 2.2: A 32 HIS : no HD1:sc= 0.0724 K(o=0.49,f=-1.4) USER MOD Set 2.3: A 56 CYS SG : rot 90:sc= 0.0554 USER MOD Set 2.4: A 59 CYS SG : rot -55:sc= 0.325 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00986 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.0184 USER MOD Single : A 33 SER OG : rot 180:sc= -0.058 USER MOD Single : A 40 THR OG1 : rot 88:sc= 1.19 USER MOD Single : A 54 SER OG : rot 27:sc= 0.0855 USER MOD Single : A 55 SER OG : rot 180:sc= -0.427 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= -0.48 USER MOD Single : A 64 SER OG : rot 180:sc= 0.0712 USER MOD ----------------------------------------------------------------- ATOM 128 N GLU A 12 16.859 -2.449 0.360 1.00 0.00 N ATOM 129 CA GLU A 12 15.668 -2.583 1.191 1.00 0.00 C ATOM 130 C GLU A 12 14.401 -2.454 0.350 1.00 0.00 C ATOM 131 O GLU A 12 13.633 -1.505 0.506 1.00 0.00 O ATOM 132 CB GLU A 12 15.669 -1.526 2.297 1.00 0.00 C ATOM 133 CG GLU A 12 16.872 -1.614 3.221 1.00 0.00 C ATOM 134 CD GLU A 12 16.649 -2.567 4.380 1.00 0.00 C ATOM 135 OE1 GLU A 12 16.422 -3.768 4.124 1.00 0.00 O ATOM 136 OE2 GLU A 12 16.701 -2.112 5.541 1.00 0.00 O ATOM 0 HA GLU A 12 15.683 -3.574 1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 12 15.643 -0.536 1.842 1.00 0.00 H new ATOM 0 HB3 GLU A 12 14.759 -1.630 2.888 1.00 0.00 H new ATOM 0 HG2 GLU A 12 17.741 -1.940 2.650 1.00 0.00 H new ATOM 0 HG3 GLU A 12 17.100 -0.622 3.610 1.00 0.00 H new ATOM 143 N VAL A 13 14.190 -3.416 -0.543 1.00 0.00 N ATOM 144 CA VAL A 13 13.017 -3.411 -1.409 1.00 0.00 C ATOM 145 C VAL A 13 12.398 -4.801 -1.503 1.00 0.00 C ATOM 146 O VAL A 13 12.043 -5.264 -2.588 1.00 0.00 O ATOM 147 CB VAL A 13 13.367 -2.920 -2.826 1.00 0.00 C ATOM 148 CG1 VAL A 13 13.629 -1.422 -2.823 1.00 0.00 C ATOM 149 CG2 VAL A 13 14.568 -3.678 -3.371 1.00 0.00 C ATOM 0 H VAL A 13 14.816 -4.209 -0.686 1.00 0.00 H new ATOM 0 HA VAL A 13 12.297 -2.725 -0.963 1.00 0.00 H new ATOM 0 HB VAL A 13 12.516 -3.114 -3.479 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.875 -1.094 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.738 -0.898 -2.478 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.462 -1.200 -2.156 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.801 -3.318 -4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.426 -3.517 -2.719 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.338 -4.743 -3.412 1.00 0.00 H new ATOM 159 N THR A 14 12.270 -5.465 -0.358 1.00 0.00 N ATOM 160 CA THR A 14 11.694 -6.803 -0.311 1.00 0.00 C ATOM 161 C THR A 14 10.296 -6.779 0.297 1.00 0.00 C ATOM 162 O THR A 14 10.112 -6.361 1.440 1.00 0.00 O ATOM 163 CB THR A 14 12.579 -7.767 0.502 1.00 0.00 C ATOM 164 OG1 THR A 14 13.433 -7.025 1.380 1.00 0.00 O ATOM 165 CG2 THR A 14 13.421 -8.636 -0.419 1.00 0.00 C ATOM 0 H THR A 14 12.558 -5.098 0.549 1.00 0.00 H new ATOM 0 HA THR A 14 11.633 -7.157 -1.340 1.00 0.00 H new ATOM 0 HB THR A 14 11.928 -8.414 1.090 1.00 0.00 H new ATOM 0 HG1 THR A 14 13.991 -7.645 1.895 1.00 0.00 H new ATOM 0 HG21 THR A 14 14.037 -9.308 0.178 1.00 0.00 H new ATOM 0 HG22 THR A 14 12.767 -9.221 -1.065 1.00 0.00 H new ATOM 0 HG23 THR A 14 14.063 -8.002 -1.031 1.00 0.00 H new ATOM 173 N CYS A 15 9.313 -7.231 -0.474 1.00 0.00 N ATOM 174 CA CYS A 15 7.930 -7.262 -0.012 1.00 0.00 C ATOM 175 C CYS A 15 7.827 -7.943 1.350 1.00 0.00 C ATOM 176 O CYS A 15 7.988 -9.157 1.478 1.00 0.00 O ATOM 177 CB CYS A 15 7.048 -7.991 -1.027 1.00 0.00 C ATOM 178 SG CYS A 15 5.260 -7.794 -0.734 1.00 0.00 S ATOM 0 H CYS A 15 9.448 -7.581 -1.422 1.00 0.00 H new ATOM 0 HA CYS A 15 7.583 -6.234 0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.284 -7.626 -2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.294 -9.053 -1.010 1.00 0.00 H new ATOM 0 HG CYS A 15 4.604 -8.645 -1.466 1.00 0.00 H new ATOM 183 N PRO A 16 7.552 -7.144 2.391 1.00 0.00 N ATOM 184 CA PRO A 16 7.421 -7.647 3.762 1.00 0.00 C ATOM 185 C PRO A 16 6.164 -8.490 3.951 1.00 0.00 C ATOM 186 O PRO A 16 5.979 -9.119 4.994 1.00 0.00 O ATOM 187 CB PRO A 16 7.339 -6.370 4.602 1.00 0.00 C ATOM 188 CG PRO A 16 6.809 -5.336 3.670 1.00 0.00 C ATOM 189 CD PRO A 16 7.348 -5.688 2.311 1.00 0.00 C ATOM 0 HA PRO A 16 8.248 -8.302 4.037 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.681 -6.503 5.461 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.318 -6.088 4.990 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.719 -5.334 3.669 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.130 -4.339 3.971 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.647 -5.424 1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.279 -5.163 2.100 1.00 0.00 H new ATOM 197 N ILE A 17 5.305 -8.499 2.938 1.00 0.00 N ATOM 198 CA ILE A 17 4.067 -9.267 2.994 1.00 0.00 C ATOM 199 C ILE A 17 4.304 -10.720 2.597 1.00 0.00 C ATOM 200 O ILE A 17 4.214 -11.625 3.428 1.00 0.00 O ATOM 201 CB ILE A 17 2.989 -8.665 2.074 1.00 0.00 C ATOM 202 CG1 ILE A 17 2.853 -7.162 2.327 1.00 0.00 C ATOM 203 CG2 ILE A 17 1.657 -9.367 2.289 1.00 0.00 C ATOM 204 CD1 ILE A 17 1.851 -6.484 1.419 1.00 0.00 C ATOM 0 H ILE A 17 5.443 -7.984 2.069 1.00 0.00 H new ATOM 0 HA ILE A 17 3.717 -9.227 4.025 1.00 0.00 H new ATOM 0 HB ILE A 17 3.292 -8.814 1.038 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.558 -7.002 3.364 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.827 -6.690 2.196 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.905 -8.930 1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.764 -10.428 2.063 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.346 -9.247 3.327 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.807 -5.421 1.655 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.156 -6.613 0.380 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.867 -6.929 1.566 1.00 0.00 H new ATOM 216 N CYS A 18 4.608 -10.938 1.322 1.00 0.00 N ATOM 217 CA CYS A 18 4.860 -12.281 0.814 1.00 0.00 C ATOM 218 C CYS A 18 6.280 -12.731 1.146 1.00 0.00 C ATOM 219 O CYS A 18 6.587 -13.924 1.121 1.00 0.00 O ATOM 220 CB CYS A 18 4.639 -12.326 -0.699 1.00 0.00 C ATOM 221 SG CYS A 18 5.861 -11.374 -1.658 1.00 0.00 S ATOM 0 H CYS A 18 4.686 -10.201 0.621 1.00 0.00 H new ATOM 0 HA CYS A 18 4.160 -12.963 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.664 -13.365 -1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.642 -11.945 -0.921 1.00 0.00 H new ATOM 0 HG CYS A 18 5.669 -10.103 -1.465 1.00 0.00 H new ATOM 226 N LEU A 19 7.142 -11.769 1.456 1.00 0.00 N ATOM 227 CA LEU A 19 8.530 -12.065 1.793 1.00 0.00 C ATOM 228 C LEU A 19 9.252 -12.708 0.612 1.00 0.00 C ATOM 229 O LEU A 19 9.642 -13.873 0.671 1.00 0.00 O ATOM 230 CB LEU A 19 8.594 -12.991 3.009 1.00 0.00 C ATOM 231 CG LEU A 19 7.764 -12.565 4.221 1.00 0.00 C ATOM 232 CD1 LEU A 19 7.702 -13.686 5.246 1.00 0.00 C ATOM 233 CD2 LEU A 19 8.339 -11.301 4.844 1.00 0.00 C ATOM 0 H LEU A 19 6.904 -10.777 1.481 1.00 0.00 H new ATOM 0 HA LEU A 19 9.028 -11.125 2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.268 -13.985 2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.635 -13.079 3.319 1.00 0.00 H new ATOM 0 HG LEU A 19 6.749 -12.351 3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.107 -13.365 6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.243 -14.566 4.795 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.711 -13.932 5.577 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.736 -11.013 5.705 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.364 -11.487 5.165 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.330 -10.496 4.109 1.00 0.00 H new ATOM 245 N GLU A 20 9.428 -11.938 -0.457 1.00 0.00 N ATOM 246 CA GLU A 20 10.104 -12.433 -1.650 1.00 0.00 C ATOM 247 C GLU A 20 10.796 -11.295 -2.395 1.00 0.00 C ATOM 248 O GLU A 20 10.800 -10.151 -1.938 1.00 0.00 O ATOM 249 CB GLU A 20 9.107 -13.132 -2.577 1.00 0.00 C ATOM 250 CG GLU A 20 8.584 -14.448 -2.026 1.00 0.00 C ATOM 251 CD GLU A 20 9.697 -15.416 -1.674 1.00 0.00 C ATOM 252 OE1 GLU A 20 10.714 -15.441 -2.398 1.00 0.00 O ATOM 253 OE2 GLU A 20 9.550 -16.149 -0.674 1.00 0.00 O ATOM 0 H GLU A 20 9.112 -10.970 -0.521 1.00 0.00 H new ATOM 0 HA GLU A 20 10.861 -13.152 -1.335 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.265 -12.465 -2.761 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.585 -13.315 -3.539 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.983 -14.253 -1.138 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.925 -14.909 -2.762 1.00 0.00 H new ATOM 260 N LEU A 21 11.379 -11.616 -3.545 1.00 0.00 N ATOM 261 CA LEU A 21 12.075 -10.622 -4.354 1.00 0.00 C ATOM 262 C LEU A 21 11.087 -9.811 -5.188 1.00 0.00 C ATOM 263 O LEU A 21 10.026 -10.307 -5.568 1.00 0.00 O ATOM 264 CB LEU A 21 13.094 -11.302 -5.269 1.00 0.00 C ATOM 265 CG LEU A 21 14.084 -10.377 -5.977 1.00 0.00 C ATOM 266 CD1 LEU A 21 14.858 -9.548 -4.964 1.00 0.00 C ATOM 267 CD2 LEU A 21 15.037 -11.181 -6.849 1.00 0.00 C ATOM 0 H LEU A 21 11.383 -12.557 -3.938 1.00 0.00 H new ATOM 0 HA LEU A 21 12.598 -9.943 -3.680 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.660 -12.022 -4.677 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.551 -11.868 -6.026 1.00 0.00 H new ATOM 0 HG LEU A 21 13.522 -9.698 -6.618 1.00 0.00 H new ATOM 0 HD11 LEU A 21 15.558 -8.896 -5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.163 -8.943 -4.382 1.00 0.00 H new ATOM 0 HD13 LEU A 21 15.409 -10.211 -4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.734 -10.505 -7.345 1.00 0.00 H new ATOM 0 HD22 LEU A 21 15.592 -11.884 -6.228 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.468 -11.730 -7.599 1.00 0.00 H new ATOM 279 N LEU A 22 11.444 -8.563 -5.470 1.00 0.00 N ATOM 280 CA LEU A 22 10.591 -7.683 -6.261 1.00 0.00 C ATOM 281 C LEU A 22 11.012 -7.691 -7.727 1.00 0.00 C ATOM 282 O LEU A 22 12.106 -7.245 -8.073 1.00 0.00 O ATOM 283 CB LEU A 22 10.645 -6.257 -5.710 1.00 0.00 C ATOM 284 CG LEU A 22 9.429 -5.803 -4.903 1.00 0.00 C ATOM 285 CD1 LEU A 22 9.115 -6.804 -3.802 1.00 0.00 C ATOM 286 CD2 LEU A 22 9.664 -4.418 -4.317 1.00 0.00 C ATOM 0 H LEU A 22 12.319 -8.138 -5.163 1.00 0.00 H new ATOM 0 HA LEU A 22 9.568 -8.053 -6.194 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.529 -6.166 -5.079 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.778 -5.571 -6.546 1.00 0.00 H new ATOM 0 HG LEU A 22 8.571 -5.751 -5.573 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.246 -6.464 -3.238 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.902 -7.777 -4.245 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.971 -6.889 -3.133 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.788 -4.111 -3.746 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.534 -4.443 -3.661 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.838 -3.706 -5.124 1.00 0.00 H new ATOM 298 N THR A 23 10.134 -8.199 -8.587 1.00 0.00 N ATOM 299 CA THR A 23 10.413 -8.263 -10.016 1.00 0.00 C ATOM 300 C THR A 23 9.929 -7.006 -10.728 1.00 0.00 C ATOM 301 O THR A 23 10.653 -6.420 -11.533 1.00 0.00 O ATOM 302 CB THR A 23 9.750 -9.494 -10.663 1.00 0.00 C ATOM 303 OG1 THR A 23 9.914 -10.639 -9.819 1.00 0.00 O ATOM 304 CG2 THR A 23 10.351 -9.776 -12.032 1.00 0.00 C ATOM 0 H THR A 23 9.224 -8.572 -8.318 1.00 0.00 H new ATOM 0 HA THR A 23 11.495 -8.344 -10.123 1.00 0.00 H new ATOM 0 HB THR A 23 8.688 -9.284 -10.787 1.00 0.00 H new ATOM 0 HG1 THR A 23 9.488 -11.417 -10.236 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.867 -10.649 -12.469 1.00 0.00 H new ATOM 0 HG22 THR A 23 10.198 -8.914 -12.681 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.419 -9.967 -11.928 1.00 0.00 H new ATOM 312 N GLU A 24 8.701 -6.596 -10.426 1.00 0.00 N ATOM 313 CA GLU A 24 8.121 -5.406 -11.039 1.00 0.00 C ATOM 314 C GLU A 24 7.104 -4.755 -10.107 1.00 0.00 C ATOM 315 O GLU A 24 5.900 -4.757 -10.362 1.00 0.00 O ATOM 316 CB GLU A 24 7.455 -5.764 -12.369 1.00 0.00 C ATOM 317 CG GLU A 24 8.428 -5.855 -13.533 1.00 0.00 C ATOM 318 CD GLU A 24 7.727 -5.914 -14.876 1.00 0.00 C ATOM 319 OE1 GLU A 24 6.502 -5.670 -14.917 1.00 0.00 O ATOM 320 OE2 GLU A 24 8.401 -6.205 -15.886 1.00 0.00 O ATOM 0 H GLU A 24 8.089 -7.070 -9.761 1.00 0.00 H new ATOM 0 HA GLU A 24 8.926 -4.694 -11.224 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.940 -6.718 -12.262 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.696 -5.016 -12.599 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.094 -4.993 -13.513 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.050 -6.742 -13.413 1.00 0.00 H new ATOM 327 N PRO A 25 7.599 -4.183 -8.999 1.00 0.00 N ATOM 328 CA PRO A 25 6.751 -3.517 -8.006 1.00 0.00 C ATOM 329 C PRO A 25 6.157 -2.214 -8.530 1.00 0.00 C ATOM 330 O PRO A 25 6.478 -1.775 -9.636 1.00 0.00 O ATOM 331 CB PRO A 25 7.713 -3.238 -6.848 1.00 0.00 C ATOM 332 CG PRO A 25 9.060 -3.172 -7.482 1.00 0.00 C ATOM 333 CD PRO A 25 9.024 -4.142 -8.631 1.00 0.00 C ATOM 0 HA PRO A 25 5.893 -4.129 -7.728 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.466 -2.303 -6.345 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.667 -4.026 -6.097 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.279 -2.162 -7.830 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.840 -3.439 -6.770 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.644 -3.804 -9.462 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.392 -5.125 -8.338 1.00 0.00 H new ATOM 341 N LEU A 26 5.291 -1.601 -7.732 1.00 0.00 N ATOM 342 CA LEU A 26 4.652 -0.347 -8.116 1.00 0.00 C ATOM 343 C LEU A 26 4.787 0.695 -7.010 1.00 0.00 C ATOM 344 O LEU A 26 4.226 0.539 -5.925 1.00 0.00 O ATOM 345 CB LEU A 26 3.174 -0.581 -8.434 1.00 0.00 C ATOM 346 CG LEU A 26 2.847 -1.862 -9.202 1.00 0.00 C ATOM 347 CD1 LEU A 26 1.342 -2.033 -9.339 1.00 0.00 C ATOM 348 CD2 LEU A 26 3.511 -1.848 -10.571 1.00 0.00 C ATOM 0 H LEU A 26 5.015 -1.951 -6.815 1.00 0.00 H new ATOM 0 HA LEU A 26 5.154 0.029 -9.007 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.619 -0.592 -7.496 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.808 0.268 -9.011 1.00 0.00 H new ATOM 0 HG LEU A 26 3.239 -2.710 -8.640 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.129 -2.950 -9.888 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.891 -2.090 -8.348 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.927 -1.182 -9.879 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.267 -2.768 -11.103 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.150 -0.992 -11.142 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.592 -1.774 -10.450 1.00 0.00 H new ATOM 360 N SER A 27 5.534 1.758 -7.293 1.00 0.00 N ATOM 361 CA SER A 27 5.744 2.824 -6.322 1.00 0.00 C ATOM 362 C SER A 27 4.412 3.342 -5.787 1.00 0.00 C ATOM 363 O SER A 27 3.569 3.822 -6.546 1.00 0.00 O ATOM 364 CB SER A 27 6.533 3.972 -6.955 1.00 0.00 C ATOM 365 OG SER A 27 7.601 3.480 -7.746 1.00 0.00 O ATOM 0 H SER A 27 6.003 1.903 -8.187 1.00 0.00 H new ATOM 0 HA SER A 27 6.316 2.415 -5.489 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.869 4.578 -7.571 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.925 4.623 -6.173 1.00 0.00 H new ATOM 0 HG SER A 27 8.089 4.232 -8.141 1.00 0.00 H new ATOM 371 N LEU A 28 4.230 3.243 -4.475 1.00 0.00 N ATOM 372 CA LEU A 28 3.001 3.701 -3.836 1.00 0.00 C ATOM 373 C LEU A 28 3.066 5.196 -3.540 1.00 0.00 C ATOM 374 O LEU A 28 4.004 5.880 -3.950 1.00 0.00 O ATOM 375 CB LEU A 28 2.755 2.923 -2.542 1.00 0.00 C ATOM 376 CG LEU A 28 2.919 1.405 -2.629 1.00 0.00 C ATOM 377 CD1 LEU A 28 2.745 0.770 -1.259 1.00 0.00 C ATOM 378 CD2 LEU A 28 1.924 0.819 -3.621 1.00 0.00 C ATOM 0 H LEU A 28 4.918 2.850 -3.833 1.00 0.00 H new ATOM 0 HA LEU A 28 2.174 3.521 -4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.438 3.299 -1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.744 3.140 -2.198 1.00 0.00 H new ATOM 0 HG LEU A 28 3.927 1.186 -2.982 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.865 -0.310 -1.341 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.495 1.168 -0.576 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.750 0.996 -0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.054 -0.262 -3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.909 1.048 -3.296 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.096 1.251 -4.607 1.00 0.00 H new ATOM 390 N ASP A 29 2.065 5.696 -2.824 1.00 0.00 N ATOM 391 CA ASP A 29 2.010 7.109 -2.469 1.00 0.00 C ATOM 392 C ASP A 29 2.438 7.323 -1.021 1.00 0.00 C ATOM 393 O ASP A 29 3.208 8.235 -0.718 1.00 0.00 O ATOM 394 CB ASP A 29 0.597 7.655 -2.683 1.00 0.00 C ATOM 395 CG ASP A 29 0.543 9.168 -2.601 1.00 0.00 C ATOM 396 OD1 ASP A 29 1.464 9.825 -3.130 1.00 0.00 O ATOM 397 OD2 ASP A 29 -0.421 9.696 -2.007 1.00 0.00 O ATOM 0 H ASP A 29 1.280 5.144 -2.478 1.00 0.00 H new ATOM 0 HA ASP A 29 2.702 7.648 -3.116 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.230 7.333 -3.658 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.071 7.229 -1.934 1.00 0.00 H new ATOM 402 N CYS A 30 1.933 6.478 -0.129 1.00 0.00 N ATOM 403 CA CYS A 30 2.261 6.575 1.288 1.00 0.00 C ATOM 404 C CYS A 30 3.771 6.525 1.502 1.00 0.00 C ATOM 405 O CYS A 30 4.292 7.092 2.461 1.00 0.00 O ATOM 406 CB CYS A 30 1.587 5.444 2.068 1.00 0.00 C ATOM 407 SG CYS A 30 2.057 3.774 1.512 1.00 0.00 S ATOM 0 H CYS A 30 1.294 5.718 -0.363 1.00 0.00 H new ATOM 0 HA CYS A 30 1.891 7.532 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.836 5.547 3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.506 5.553 1.983 1.00 0.00 H new ATOM 0 HG CYS A 30 3.092 3.367 2.186 1.00 0.00 H new ATOM 412 N GLY A 31 4.468 5.840 0.600 1.00 0.00 N ATOM 413 CA GLY A 31 5.911 5.728 0.707 1.00 0.00 C ATOM 414 C GLY A 31 6.362 4.313 1.009 1.00 0.00 C ATOM 415 O GLY A 31 6.999 4.062 2.033 1.00 0.00 O ATOM 0 H GLY A 31 4.059 5.361 -0.202 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.368 6.061 -0.225 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.267 6.395 1.492 1.00 0.00 H new ATOM 419 N HIS A 32 6.030 3.385 0.118 1.00 0.00 N ATOM 420 CA HIS A 32 6.404 1.986 0.296 1.00 0.00 C ATOM 421 C HIS A 32 6.588 1.297 -1.053 1.00 0.00 C ATOM 422 O HIS A 32 6.399 1.909 -2.104 1.00 0.00 O ATOM 423 CB HIS A 32 5.343 1.252 1.116 1.00 0.00 C ATOM 424 CG HIS A 32 5.469 1.472 2.592 1.00 0.00 C ATOM 425 ND1 HIS A 32 4.857 2.516 3.253 1.00 0.00 N ATOM 426 CD2 HIS A 32 6.141 0.773 3.537 1.00 0.00 C ATOM 427 CE1 HIS A 32 5.149 2.451 4.540 1.00 0.00 C ATOM 428 NE2 HIS A 32 5.926 1.402 4.739 1.00 0.00 N ATOM 0 H HIS A 32 5.503 3.576 -0.734 1.00 0.00 H new ATOM 0 HA HIS A 32 7.352 1.955 0.833 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.355 1.578 0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.410 0.184 0.909 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.735 -0.114 3.376 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.810 3.139 5.300 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.305 1.107 5.639 1.00 0.00 H new ATOM 436 N SER A 33 6.957 0.021 -1.015 1.00 0.00 N ATOM 437 CA SER A 33 7.170 -0.750 -2.234 1.00 0.00 C ATOM 438 C SER A 33 6.754 -2.204 -2.038 1.00 0.00 C ATOM 439 O SER A 33 7.327 -2.920 -1.215 1.00 0.00 O ATOM 440 CB SER A 33 8.639 -0.680 -2.656 1.00 0.00 C ATOM 441 OG SER A 33 9.229 0.543 -2.251 1.00 0.00 O ATOM 0 H SER A 33 7.115 -0.501 -0.153 1.00 0.00 H new ATOM 0 HA SER A 33 6.552 -0.317 -3.021 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.187 -1.514 -2.217 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.715 -0.783 -3.738 1.00 0.00 H new ATOM 0 HG SER A 33 10.168 0.562 -2.531 1.00 0.00 H new ATOM 447 N LEU A 34 5.754 -2.635 -2.798 1.00 0.00 N ATOM 448 CA LEU A 34 5.259 -4.004 -2.709 1.00 0.00 C ATOM 449 C LEU A 34 5.041 -4.596 -4.097 1.00 0.00 C ATOM 450 O LEU A 34 5.379 -3.978 -5.108 1.00 0.00 O ATOM 451 CB LEU A 34 3.953 -4.045 -1.913 1.00 0.00 C ATOM 452 CG LEU A 34 3.872 -3.108 -0.707 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.450 -3.048 -0.172 1.00 0.00 C ATOM 454 CD2 LEU A 34 4.835 -3.558 0.382 1.00 0.00 C ATOM 0 H LEU A 34 5.269 -2.056 -3.484 1.00 0.00 H new ATOM 0 HA LEU A 34 6.010 -4.602 -2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.131 -3.807 -2.589 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.794 -5.066 -1.566 1.00 0.00 H new ATOM 0 HG LEU A 34 4.159 -2.107 -1.028 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.412 -2.377 0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.783 -2.679 -0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.134 -4.045 0.134 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.765 -2.880 1.233 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.578 -4.568 0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.853 -3.548 -0.006 1.00 0.00 H new ATOM 466 N CYS A 35 4.471 -5.796 -4.141 1.00 0.00 N ATOM 467 CA CYS A 35 4.204 -6.471 -5.405 1.00 0.00 C ATOM 468 C CYS A 35 2.848 -6.057 -5.968 1.00 0.00 C ATOM 469 O CYS A 35 1.910 -5.785 -5.218 1.00 0.00 O ATOM 470 CB CYS A 35 4.248 -7.989 -5.216 1.00 0.00 C ATOM 471 SG CYS A 35 5.705 -8.581 -4.295 1.00 0.00 S ATOM 0 H CYS A 35 4.185 -6.321 -3.315 1.00 0.00 H new ATOM 0 HA CYS A 35 4.977 -6.177 -6.115 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.346 -8.306 -4.691 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.231 -8.467 -6.195 1.00 0.00 H new ATOM 0 HG CYS A 35 5.561 -8.306 -3.032 1.00 0.00 H new ATOM 476 N ARG A 36 2.752 -6.012 -7.293 1.00 0.00 N ATOM 477 CA ARG A 36 1.511 -5.630 -7.956 1.00 0.00 C ATOM 478 C ARG A 36 0.367 -6.548 -7.539 1.00 0.00 C ATOM 479 O ARG A 36 -0.800 -6.157 -7.572 1.00 0.00 O ATOM 480 CB ARG A 36 1.686 -5.674 -9.476 1.00 0.00 C ATOM 481 CG ARG A 36 2.191 -7.011 -9.992 1.00 0.00 C ATOM 482 CD ARG A 36 3.674 -6.957 -10.323 1.00 0.00 C ATOM 483 NE ARG A 36 4.021 -7.847 -11.428 1.00 0.00 N ATOM 484 CZ ARG A 36 3.825 -7.542 -12.706 1.00 0.00 C ATOM 485 NH1 ARG A 36 3.289 -6.376 -13.038 1.00 0.00 N ATOM 486 NH2 ARG A 36 4.168 -8.404 -13.655 1.00 0.00 N ATOM 0 H ARG A 36 3.518 -6.235 -7.928 1.00 0.00 H new ATOM 0 HA ARG A 36 1.265 -4.612 -7.654 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.731 -5.449 -9.950 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.383 -4.892 -9.776 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.012 -7.782 -9.243 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.629 -7.295 -10.882 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.951 -5.935 -10.580 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.253 -7.232 -9.441 1.00 0.00 H new ATOM 0 HE ARG A 36 4.436 -8.752 -11.206 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.026 -5.710 -12.311 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.140 -6.144 -14.020 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.582 -9.301 -13.403 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.017 -8.169 -14.636 1.00 0.00 H new ATOM 500 N ALA A 37 0.709 -7.771 -7.146 1.00 0.00 N ATOM 501 CA ALA A 37 -0.290 -8.744 -6.721 1.00 0.00 C ATOM 502 C ALA A 37 -0.645 -8.559 -5.250 1.00 0.00 C ATOM 503 O ALA A 37 -1.818 -8.452 -4.892 1.00 0.00 O ATOM 504 CB ALA A 37 0.212 -10.159 -6.971 1.00 0.00 C ATOM 0 H ALA A 37 1.670 -8.111 -7.113 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.193 -8.581 -7.309 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.544 -10.875 -6.649 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.409 -10.293 -8.035 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.131 -10.324 -6.408 1.00 0.00 H new ATOM 510 N CYS A 38 0.376 -8.522 -4.400 1.00 0.00 N ATOM 511 CA CYS A 38 0.172 -8.351 -2.966 1.00 0.00 C ATOM 512 C CYS A 38 -0.690 -7.125 -2.682 1.00 0.00 C ATOM 513 O CYS A 38 -1.427 -7.087 -1.696 1.00 0.00 O ATOM 514 CB CYS A 38 1.518 -8.219 -2.251 1.00 0.00 C ATOM 515 SG CYS A 38 2.570 -9.703 -2.364 1.00 0.00 S ATOM 0 H CYS A 38 1.353 -8.608 -4.679 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.347 -9.233 -2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.059 -7.371 -2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.338 -7.994 -1.200 1.00 0.00 H new ATOM 0 HG CYS A 38 3.679 -9.403 -2.972 1.00 0.00 H new ATOM 520 N ILE A 39 -0.591 -6.125 -3.551 1.00 0.00 N ATOM 521 CA ILE A 39 -1.362 -4.898 -3.395 1.00 0.00 C ATOM 522 C ILE A 39 -2.791 -5.079 -3.897 1.00 0.00 C ATOM 523 O ILE A 39 -3.753 -4.886 -3.152 1.00 0.00 O ATOM 524 CB ILE A 39 -0.710 -3.723 -4.147 1.00 0.00 C ATOM 525 CG1 ILE A 39 0.714 -3.491 -3.639 1.00 0.00 C ATOM 526 CG2 ILE A 39 -1.547 -2.462 -3.987 1.00 0.00 C ATOM 527 CD1 ILE A 39 1.572 -2.688 -4.591 1.00 0.00 C ATOM 0 H ILE A 39 0.016 -6.140 -4.371 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.380 -4.670 -2.329 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.661 -3.972 -5.207 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.669 -2.975 -2.680 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.189 -4.456 -3.460 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.073 -1.640 -4.524 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.544 -2.633 -4.392 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.624 -2.208 -2.930 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.568 -2.563 -4.166 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.648 -3.213 -5.543 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.120 -1.709 -4.751 1.00 0.00 H new ATOM 539 N THR A 40 -2.923 -5.452 -5.166 1.00 0.00 N ATOM 540 CA THR A 40 -4.234 -5.660 -5.769 1.00 0.00 C ATOM 541 C THR A 40 -4.940 -6.860 -5.148 1.00 0.00 C ATOM 542 O THR A 40 -4.305 -7.718 -4.535 1.00 0.00 O ATOM 543 CB THR A 40 -4.125 -5.873 -7.290 1.00 0.00 C ATOM 544 OG1 THR A 40 -3.128 -5.003 -7.837 1.00 0.00 O ATOM 545 CG2 THR A 40 -5.461 -5.613 -7.970 1.00 0.00 C ATOM 0 H THR A 40 -2.138 -5.616 -5.796 1.00 0.00 H new ATOM 0 HA THR A 40 -4.817 -4.759 -5.577 1.00 0.00 H new ATOM 0 HB THR A 40 -3.839 -6.909 -7.470 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.252 -5.439 -7.789 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.359 -5.770 -9.044 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.211 -6.297 -7.573 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.771 -4.585 -7.781 1.00 0.00 H new ATOM 553 N VAL A 41 -6.259 -6.915 -5.311 1.00 0.00 N ATOM 554 CA VAL A 41 -7.051 -8.011 -4.768 1.00 0.00 C ATOM 555 C VAL A 41 -7.725 -8.806 -5.881 1.00 0.00 C ATOM 556 O VAL A 41 -8.146 -8.244 -6.893 1.00 0.00 O ATOM 557 CB VAL A 41 -8.129 -7.497 -3.796 1.00 0.00 C ATOM 558 CG1 VAL A 41 -9.165 -6.666 -4.537 1.00 0.00 C ATOM 559 CG2 VAL A 41 -8.787 -8.659 -3.067 1.00 0.00 C ATOM 0 H VAL A 41 -6.801 -6.213 -5.815 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.363 -8.660 -4.226 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.649 -6.858 -3.055 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.918 -6.312 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.678 -5.812 -5.007 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.643 -7.278 -5.302 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.546 -8.277 -2.384 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.253 -9.326 -3.792 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.033 -9.207 -2.502 1.00 0.00 H new ATOM 735 N SER A 54 -8.353 -1.351 -0.203 1.00 0.00 N ATOM 736 CA SER A 54 -6.977 -1.708 -0.527 1.00 0.00 C ATOM 737 C SER A 54 -6.023 -0.570 -0.176 1.00 0.00 C ATOM 738 O SER A 54 -6.117 0.526 -0.729 1.00 0.00 O ATOM 739 CB SER A 54 -6.853 -2.053 -2.012 1.00 0.00 C ATOM 740 OG SER A 54 -7.718 -3.120 -2.362 1.00 0.00 O ATOM 0 HA SER A 54 -6.706 -2.582 0.065 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.091 -1.176 -2.613 1.00 0.00 H new ATOM 0 HB3 SER A 54 -5.823 -2.326 -2.240 1.00 0.00 H new ATOM 0 HG SER A 54 -8.488 -3.129 -1.756 1.00 0.00 H new ATOM 746 N SER A 55 -5.106 -0.838 0.748 1.00 0.00 N ATOM 747 CA SER A 55 -4.137 0.163 1.176 1.00 0.00 C ATOM 748 C SER A 55 -2.896 -0.499 1.768 1.00 0.00 C ATOM 749 O SER A 55 -2.927 -1.667 2.155 1.00 0.00 O ATOM 750 CB SER A 55 -4.766 1.104 2.206 1.00 0.00 C ATOM 751 OG SER A 55 -6.157 1.253 1.978 1.00 0.00 O ATOM 0 H SER A 55 -5.014 -1.740 1.215 1.00 0.00 H new ATOM 0 HA SER A 55 -3.837 0.740 0.301 1.00 0.00 H new ATOM 0 HB2 SER A 55 -4.599 0.714 3.210 1.00 0.00 H new ATOM 0 HB3 SER A 55 -4.280 2.078 2.158 1.00 0.00 H new ATOM 0 HG SER A 55 -6.536 1.858 2.650 1.00 0.00 H new ATOM 757 N CYS A 56 -1.805 0.256 1.834 1.00 0.00 N ATOM 758 CA CYS A 56 -0.553 -0.255 2.377 1.00 0.00 C ATOM 759 C CYS A 56 -0.776 -0.909 3.737 1.00 0.00 C ATOM 760 O CYS A 56 -1.036 -0.243 4.740 1.00 0.00 O ATOM 761 CB CYS A 56 0.471 0.875 2.505 1.00 0.00 C ATOM 762 SG CYS A 56 2.175 0.304 2.806 1.00 0.00 S ATOM 0 H CYS A 56 -1.763 1.225 1.518 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.169 -1.009 1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.455 1.471 1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.170 1.533 3.320 1.00 0.00 H new ATOM 0 HG CYS A 56 2.779 0.123 1.669 1.00 0.00 H new ATOM 767 N PRO A 57 -0.674 -2.246 3.775 1.00 0.00 N ATOM 768 CA PRO A 57 -0.860 -3.020 5.006 1.00 0.00 C ATOM 769 C PRO A 57 0.274 -2.808 6.002 1.00 0.00 C ATOM 770 O PRO A 57 0.181 -3.214 7.160 1.00 0.00 O ATOM 771 CB PRO A 57 -0.875 -4.470 4.514 1.00 0.00 C ATOM 772 CG PRO A 57 -0.100 -4.447 3.242 1.00 0.00 C ATOM 773 CD PRO A 57 -0.367 -3.105 2.619 1.00 0.00 C ATOM 0 HA PRO A 57 -1.764 -2.726 5.539 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -0.419 -5.140 5.243 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.894 -4.822 4.351 1.00 0.00 H new ATOM 0 HG2 PRO A 57 0.965 -4.585 3.431 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.413 -5.254 2.580 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.498 -2.740 2.066 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.200 -3.147 1.917 1.00 0.00 H new ATOM 781 N VAL A 58 1.346 -2.168 5.544 1.00 0.00 N ATOM 782 CA VAL A 58 2.498 -1.899 6.396 1.00 0.00 C ATOM 783 C VAL A 58 2.222 -0.738 7.344 1.00 0.00 C ATOM 784 O VAL A 58 2.074 -0.930 8.552 1.00 0.00 O ATOM 785 CB VAL A 58 3.751 -1.578 5.560 1.00 0.00 C ATOM 786 CG1 VAL A 58 4.963 -1.400 6.462 1.00 0.00 C ATOM 787 CG2 VAL A 58 3.998 -2.670 4.530 1.00 0.00 C ATOM 0 H VAL A 58 1.440 -1.826 4.588 1.00 0.00 H new ATOM 0 HA VAL A 58 2.679 -2.803 6.977 1.00 0.00 H new ATOM 0 HB VAL A 58 3.583 -0.641 5.029 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.839 -1.174 5.854 1.00 0.00 H new ATOM 0 HG12 VAL A 58 4.782 -0.580 7.157 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.138 -2.319 7.022 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.887 -2.427 3.948 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.146 -3.623 5.038 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.138 -2.744 3.865 1.00 0.00 H new ATOM 797 N CYS A 59 2.153 0.468 6.790 1.00 0.00 N ATOM 798 CA CYS A 59 1.894 1.662 7.585 1.00 0.00 C ATOM 799 C CYS A 59 0.398 1.844 7.823 1.00 0.00 C ATOM 800 O CYS A 59 -0.019 2.349 8.864 1.00 0.00 O ATOM 801 CB CYS A 59 2.465 2.898 6.888 1.00 0.00 C ATOM 802 SG CYS A 59 1.812 3.173 5.210 1.00 0.00 S ATOM 0 H CYS A 59 2.273 0.644 5.792 1.00 0.00 H new ATOM 0 HA CYS A 59 2.385 1.538 8.550 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.253 3.776 7.497 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.549 2.803 6.833 1.00 0.00 H new ATOM 0 HG CYS A 59 2.004 2.108 4.490 1.00 0.00 H new ATOM 807 N GLY A 60 -0.405 1.426 6.849 1.00 0.00 N ATOM 808 CA GLY A 60 -1.846 1.551 6.971 1.00 0.00 C ATOM 809 C GLY A 60 -2.347 2.919 6.552 1.00 0.00 C ATOM 810 O GLY A 60 -3.116 3.554 7.275 1.00 0.00 O ATOM 0 H GLY A 60 -0.084 1.003 5.978 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -2.327 0.788 6.359 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.138 1.361 8.004 1.00 0.00 H new ATOM 814 N ILE A 61 -1.909 3.375 5.384 1.00 0.00 N ATOM 815 CA ILE A 61 -2.318 4.677 4.871 1.00 0.00 C ATOM 816 C ILE A 61 -2.988 4.545 3.507 1.00 0.00 C ATOM 817 O ILE A 61 -2.407 4.000 2.569 1.00 0.00 O ATOM 818 CB ILE A 61 -1.120 5.636 4.751 1.00 0.00 C ATOM 819 CG1 ILE A 61 -0.440 5.811 6.110 1.00 0.00 C ATOM 820 CG2 ILE A 61 -1.571 6.981 4.201 1.00 0.00 C ATOM 821 CD1 ILE A 61 0.845 6.607 6.046 1.00 0.00 C ATOM 0 H ILE A 61 -1.271 2.863 4.775 1.00 0.00 H new ATOM 0 HA ILE A 61 -3.032 5.088 5.585 1.00 0.00 H new ATOM 0 HB ILE A 61 -0.398 5.206 4.058 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.131 6.307 6.792 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.228 4.828 6.530 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -0.713 7.648 4.122 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.014 6.841 3.215 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -2.310 7.419 4.872 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.271 6.691 7.046 1.00 0.00 H new ATOM 0 HD12 ILE A 61 1.554 6.101 5.390 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.637 7.603 5.656 1.00 0.00 H new ATOM 833 N SER A 62 -4.213 5.049 3.404 1.00 0.00 N ATOM 834 CA SER A 62 -4.964 4.986 2.156 1.00 0.00 C ATOM 835 C SER A 62 -4.327 5.878 1.094 1.00 0.00 C ATOM 836 O SER A 62 -3.936 7.011 1.372 1.00 0.00 O ATOM 837 CB SER A 62 -6.416 5.407 2.387 1.00 0.00 C ATOM 838 OG SER A 62 -6.967 4.743 3.511 1.00 0.00 O ATOM 0 H SER A 62 -4.707 5.506 4.170 1.00 0.00 H new ATOM 0 HA SER A 62 -4.945 3.956 1.801 1.00 0.00 H new ATOM 0 HB2 SER A 62 -6.466 6.485 2.537 1.00 0.00 H new ATOM 0 HB3 SER A 62 -7.009 5.181 1.501 1.00 0.00 H new ATOM 0 HG SER A 62 -7.895 5.031 3.638 1.00 0.00 H new ATOM 844 N TYR A 63 -4.226 5.356 -0.124 1.00 0.00 N ATOM 845 CA TYR A 63 -3.635 6.103 -1.228 1.00 0.00 C ATOM 846 C TYR A 63 -4.574 6.131 -2.431 1.00 0.00 C ATOM 847 O TYR A 63 -5.534 5.365 -2.501 1.00 0.00 O ATOM 848 CB TYR A 63 -2.294 5.485 -1.629 1.00 0.00 C ATOM 849 CG TYR A 63 -2.342 3.982 -1.782 1.00 0.00 C ATOM 850 CD1 TYR A 63 -3.075 3.391 -2.804 1.00 0.00 C ATOM 851 CD2 TYR A 63 -1.654 3.152 -0.905 1.00 0.00 C ATOM 852 CE1 TYR A 63 -3.122 2.018 -2.948 1.00 0.00 C ATOM 853 CE2 TYR A 63 -1.695 1.778 -1.042 1.00 0.00 C ATOM 854 CZ TYR A 63 -2.430 1.216 -2.065 1.00 0.00 C ATOM 855 OH TYR A 63 -2.473 -0.153 -2.204 1.00 0.00 O ATOM 0 H TYR A 63 -4.546 4.419 -0.371 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.471 7.127 -0.894 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.966 5.927 -2.570 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -1.546 5.742 -0.879 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -3.617 4.016 -3.498 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.078 3.589 -0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -3.697 1.575 -3.748 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.154 1.147 -0.352 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.931 -0.570 -1.502 1.00 0.00 H new ATOM 865 N SER A 64 -4.288 7.022 -3.375 1.00 0.00 N ATOM 866 CA SER A 64 -5.107 7.154 -4.574 1.00 0.00 C ATOM 867 C SER A 64 -4.587 6.252 -5.690 1.00 0.00 C ATOM 868 O SER A 64 -3.379 6.077 -5.851 1.00 0.00 O ATOM 869 CB SER A 64 -5.125 8.609 -5.047 1.00 0.00 C ATOM 870 OG SER A 64 -3.888 9.247 -4.782 1.00 0.00 O ATOM 0 H SER A 64 -3.496 7.663 -3.333 1.00 0.00 H new ATOM 0 HA SER A 64 -6.123 6.847 -4.325 1.00 0.00 H new ATOM 0 HB2 SER A 64 -5.334 8.644 -6.116 1.00 0.00 H new ATOM 0 HB3 SER A 64 -5.930 9.147 -4.547 1.00 0.00 H new ATOM 0 HG SER A 64 -3.925 10.175 -5.095 1.00 0.00 H new