USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 258 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: B 9 SER OG : rot 180:sc= 0.333 USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.408 K(o=0.74,f=-3.9!) USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.545 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.0937 K(o=0.45,f=-0.35) USER MOD Single : A 5 GLN : amide:sc= -0.712 K(o=-0.71,f=-2.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.111 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.21 X(o=-0.21,f=-0.23) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.0187 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.194 K(o=0.19,f=-1.4!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.988 9.688 -4.838 1.00 0.00 N ATOM 11 CA ILE A 2 -3.863 8.231 -5.187 1.00 0.00 C ATOM 12 C ILE A 2 -3.696 7.371 -3.928 1.00 0.00 C ATOM 13 O ILE A 2 -3.919 6.176 -3.953 1.00 0.00 O ATOM 14 CB ILE A 2 -2.629 7.997 -6.132 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.241 7.981 -5.384 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.598 9.058 -7.256 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.908 9.288 -4.670 1.00 0.00 C ATOM 0 HA ILE A 2 -4.780 7.937 -5.698 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.768 7.001 -6.553 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.241 7.170 -4.655 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.453 7.761 -6.105 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.737 8.880 -7.900 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.512 8.991 -7.845 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.523 10.052 -6.816 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.061 9.198 -4.180 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.874 10.101 -5.396 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.674 9.500 -3.924 1.00 0.00 H new ATOM 29 N VAL A 3 -3.308 8.026 -2.867 1.00 0.00 N ATOM 30 CA VAL A 3 -3.089 7.355 -1.552 1.00 0.00 C ATOM 31 C VAL A 3 -4.381 7.568 -0.758 1.00 0.00 C ATOM 32 O VAL A 3 -4.810 6.723 0.004 1.00 0.00 O ATOM 33 CB VAL A 3 -1.842 8.025 -0.905 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.170 9.303 -0.079 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.068 6.987 -0.076 1.00 0.00 C ATOM 0 H VAL A 3 -3.128 9.030 -2.857 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.890 6.285 -1.608 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.209 8.379 -1.719 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.250 9.712 0.340 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.635 10.046 -0.727 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.855 9.048 0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.196 7.459 0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.714 6.593 0.708 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.745 6.172 -0.724 1.00 0.00 H new ATOM 45 N GLU A 4 -4.950 8.724 -0.987 1.00 0.00 N ATOM 46 CA GLU A 4 -6.227 9.115 -0.316 1.00 0.00 C ATOM 47 C GLU A 4 -7.309 8.292 -1.017 1.00 0.00 C ATOM 48 O GLU A 4 -8.335 8.019 -0.433 1.00 0.00 O ATOM 49 CB GLU A 4 -6.437 10.641 -0.497 1.00 0.00 C ATOM 50 CG GLU A 4 -7.749 11.103 0.200 1.00 0.00 C ATOM 51 CD GLU A 4 -7.768 10.652 1.677 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.926 11.143 2.412 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.624 9.836 1.985 1.00 0.00 O ATOM 0 H GLU A 4 -4.575 9.427 -1.624 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.239 8.922 0.757 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.588 11.182 -0.079 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.479 10.884 -1.559 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.834 12.188 0.144 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.611 10.689 -0.323 1.00 0.00 H new ATOM 60 N GLN A 5 -7.052 7.913 -2.247 1.00 0.00 N ATOM 61 CA GLN A 5 -8.028 7.095 -3.034 1.00 0.00 C ATOM 62 C GLN A 5 -8.437 5.872 -2.182 1.00 0.00 C ATOM 63 O GLN A 5 -9.576 5.732 -1.790 1.00 0.00 O ATOM 64 CB GLN A 5 -7.337 6.642 -4.336 1.00 0.00 C ATOM 65 CG GLN A 5 -8.299 5.861 -5.259 1.00 0.00 C ATOM 66 CD GLN A 5 -9.387 6.789 -5.823 1.00 0.00 C ATOM 67 OE1 GLN A 5 -10.234 7.298 -5.115 1.00 0.00 O ATOM 68 NE2 GLN A 5 -9.393 7.033 -7.105 1.00 0.00 N ATOM 0 H GLN A 5 -6.192 8.140 -2.746 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.920 7.670 -3.282 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.954 7.514 -4.866 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.479 6.015 -4.092 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.739 5.410 -6.078 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.762 5.046 -4.703 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.687 6.611 -7.708 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.104 7.646 -7.504 1.00 0.00 H new ATOM 77 N CYS A 6 -7.458 5.041 -1.930 1.00 0.00 N ATOM 78 CA CYS A 6 -7.638 3.790 -1.119 1.00 0.00 C ATOM 79 C CYS A 6 -8.204 3.987 0.305 1.00 0.00 C ATOM 80 O CYS A 6 -8.563 3.022 0.949 1.00 0.00 O ATOM 81 CB CYS A 6 -6.284 3.089 -1.020 1.00 0.00 C ATOM 82 SG CYS A 6 -5.476 2.559 -2.548 1.00 0.00 S ATOM 0 H CYS A 6 -6.505 5.181 -2.264 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.390 3.200 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.601 3.759 -0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.411 2.209 -0.389 1.00 0.00 H new ATOM 87 N CYS A 7 -8.271 5.211 0.765 1.00 0.00 N ATOM 88 CA CYS A 7 -8.803 5.499 2.141 1.00 0.00 C ATOM 89 C CYS A 7 -10.208 6.105 2.093 1.00 0.00 C ATOM 90 O CYS A 7 -11.037 5.830 2.938 1.00 0.00 O ATOM 91 CB CYS A 7 -7.849 6.470 2.852 1.00 0.00 C ATOM 92 SG CYS A 7 -8.370 7.102 4.468 1.00 0.00 S ATOM 0 H CYS A 7 -7.977 6.036 0.242 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.868 4.557 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.889 5.970 2.978 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.681 7.322 2.194 1.00 0.00 H new ATOM 97 N THR A 8 -10.430 6.919 1.099 1.00 0.00 N ATOM 98 CA THR A 8 -11.742 7.595 0.907 1.00 0.00 C ATOM 99 C THR A 8 -12.741 6.609 0.251 1.00 0.00 C ATOM 100 O THR A 8 -13.896 6.549 0.625 1.00 0.00 O ATOM 101 CB THR A 8 -11.457 8.861 0.033 1.00 0.00 C ATOM 102 OG1 THR A 8 -12.628 9.661 0.140 1.00 0.00 O ATOM 103 CG2 THR A 8 -11.369 8.576 -1.482 1.00 0.00 C ATOM 0 H THR A 8 -9.734 7.150 0.390 1.00 0.00 H new ATOM 0 HA THR A 8 -12.203 7.904 1.845 1.00 0.00 H new ATOM 0 HB THR A 8 -10.516 9.289 0.378 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.515 10.479 -0.388 1.00 0.00 H new ATOM 0 HG21 THR A 8 -11.169 9.505 -2.016 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.563 7.867 -1.673 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.312 8.154 -1.828 1.00 0.00 H new ATOM 111 N SER A 9 -12.246 5.874 -0.713 1.00 0.00 N ATOM 112 CA SER A 9 -13.026 4.859 -1.483 1.00 0.00 C ATOM 113 C SER A 9 -12.219 3.545 -1.447 1.00 0.00 C ATOM 114 O SER A 9 -11.340 3.391 -0.620 1.00 0.00 O ATOM 115 CB SER A 9 -13.193 5.362 -2.930 1.00 0.00 C ATOM 116 OG SER A 9 -13.926 6.576 -2.810 1.00 0.00 O ATOM 0 H SER A 9 -11.273 5.944 -1.013 1.00 0.00 H new ATOM 0 HA SER A 9 -14.017 4.696 -1.060 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.226 5.529 -3.405 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.728 4.636 -3.542 1.00 0.00 H new ATOM 0 HG SER A 9 -14.071 6.960 -3.700 1.00 0.00 H new ATOM 122 N ILE A 10 -12.540 2.637 -2.338 1.00 0.00 N ATOM 123 CA ILE A 10 -11.822 1.318 -2.407 1.00 0.00 C ATOM 124 C ILE A 10 -10.912 1.471 -3.650 1.00 0.00 C ATOM 125 O ILE A 10 -11.263 2.203 -4.557 1.00 0.00 O ATOM 126 CB ILE A 10 -12.847 0.159 -2.626 1.00 0.00 C ATOM 127 CG1 ILE A 10 -14.102 0.305 -1.697 1.00 0.00 C ATOM 128 CG2 ILE A 10 -12.161 -1.208 -2.352 1.00 0.00 C ATOM 129 CD1 ILE A 10 -13.736 0.276 -0.200 1.00 0.00 C ATOM 0 H ILE A 10 -13.279 2.753 -3.031 1.00 0.00 H new ATOM 0 HA ILE A 10 -11.269 1.080 -1.498 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.185 0.210 -3.661 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -14.612 1.241 -1.925 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -14.804 -0.501 -1.912 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.880 -2.013 -2.506 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -11.320 -1.336 -3.034 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.801 -1.235 -1.324 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -14.641 0.381 0.398 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -13.252 -0.671 0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -13.056 1.098 0.024 1.00 0.00 H new ATOM 141 N CYS A 11 -9.787 0.796 -3.676 1.00 0.00 N ATOM 142 CA CYS A 11 -8.861 0.909 -4.857 1.00 0.00 C ATOM 143 C CYS A 11 -8.468 -0.453 -5.456 1.00 0.00 C ATOM 144 O CYS A 11 -9.087 -1.458 -5.163 1.00 0.00 O ATOM 145 CB CYS A 11 -7.603 1.679 -4.414 1.00 0.00 C ATOM 146 SG CYS A 11 -6.505 0.942 -3.181 1.00 0.00 S ATOM 0 H CYS A 11 -9.467 0.173 -2.935 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.390 1.441 -5.648 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.009 1.877 -5.306 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.929 2.645 -4.027 1.00 0.00 H new ATOM 151 N SER A 12 -7.443 -0.429 -6.278 1.00 0.00 N ATOM 152 CA SER A 12 -6.930 -1.660 -6.949 1.00 0.00 C ATOM 153 C SER A 12 -5.626 -2.115 -6.285 1.00 0.00 C ATOM 154 O SER A 12 -5.218 -1.602 -5.261 1.00 0.00 O ATOM 155 CB SER A 12 -6.678 -1.351 -8.448 1.00 0.00 C ATOM 156 OG SER A 12 -5.560 -0.470 -8.467 1.00 0.00 O ATOM 0 H SER A 12 -6.929 0.420 -6.515 1.00 0.00 H new ATOM 0 HA SER A 12 -7.666 -2.459 -6.857 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.470 -2.263 -9.008 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.552 -0.888 -8.906 1.00 0.00 H new ATOM 0 HG SER A 12 -5.345 -0.234 -9.394 1.00 0.00 H new ATOM 162 N LEU A 13 -5.026 -3.082 -6.923 1.00 0.00 N ATOM 163 CA LEU A 13 -3.740 -3.670 -6.441 1.00 0.00 C ATOM 164 C LEU A 13 -2.594 -3.216 -7.366 1.00 0.00 C ATOM 165 O LEU A 13 -1.510 -3.765 -7.302 1.00 0.00 O ATOM 166 CB LEU A 13 -3.864 -5.211 -6.467 1.00 0.00 C ATOM 167 CG LEU A 13 -5.200 -5.687 -5.831 1.00 0.00 C ATOM 168 CD1 LEU A 13 -5.310 -7.218 -5.957 1.00 0.00 C ATOM 169 CD2 LEU A 13 -5.260 -5.306 -4.336 1.00 0.00 C ATOM 0 H LEU A 13 -5.382 -3.501 -7.782 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.527 -3.337 -5.425 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.804 -5.564 -7.496 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.026 -5.653 -5.929 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.023 -5.202 -6.356 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.246 -7.553 -5.511 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.288 -7.499 -7.010 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.473 -7.687 -5.439 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.203 -5.649 -3.911 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.431 -5.777 -3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.188 -4.223 -4.233 1.00 0.00 H new ATOM 181 N TYR A 14 -2.865 -2.232 -8.194 1.00 0.00 N ATOM 182 CA TYR A 14 -1.828 -1.715 -9.140 1.00 0.00 C ATOM 183 C TYR A 14 -1.375 -0.323 -8.694 1.00 0.00 C ATOM 184 O TYR A 14 -0.193 -0.056 -8.616 1.00 0.00 O ATOM 185 CB TYR A 14 -2.442 -1.673 -10.550 1.00 0.00 C ATOM 186 CG TYR A 14 -1.310 -1.473 -11.566 1.00 0.00 C ATOM 187 CD1 TYR A 14 -0.671 -0.254 -11.703 1.00 0.00 C ATOM 188 CD2 TYR A 14 -0.906 -2.535 -12.351 1.00 0.00 C ATOM 189 CE1 TYR A 14 0.355 -0.103 -12.608 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.120 -2.381 -13.254 1.00 0.00 C ATOM 191 CZ TYR A 14 0.754 -1.166 -13.386 1.00 0.00 C ATOM 192 OH TYR A 14 1.785 -1.030 -14.294 1.00 0.00 O ATOM 0 H TYR A 14 -3.769 -1.763 -8.253 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.953 -2.365 -9.148 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.979 -2.599 -10.758 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.166 -0.861 -10.624 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.979 0.585 -11.096 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.398 -3.491 -12.255 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.848 0.852 -12.708 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.430 -3.218 -13.863 1.00 0.00 H new ATOM 0 HH TYR A 14 1.930 -1.883 -14.754 1.00 0.00 H new ATOM 202 N GLN A 15 -2.340 0.525 -8.431 1.00 0.00 N ATOM 203 CA GLN A 15 -2.050 1.928 -7.977 1.00 0.00 C ATOM 204 C GLN A 15 -0.916 1.939 -6.932 1.00 0.00 C ATOM 205 O GLN A 15 0.207 2.252 -7.275 1.00 0.00 O ATOM 206 CB GLN A 15 -3.356 2.513 -7.397 1.00 0.00 C ATOM 207 CG GLN A 15 -4.355 2.672 -8.556 1.00 0.00 C ATOM 208 CD GLN A 15 -5.699 3.150 -8.005 1.00 0.00 C ATOM 209 OE1 GLN A 15 -5.892 4.307 -7.688 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.648 2.266 -7.877 1.00 0.00 N ATOM 0 H GLN A 15 -3.332 0.304 -8.512 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.712 2.538 -8.814 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.762 1.854 -6.630 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.166 3.475 -6.922 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.973 3.387 -9.285 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.480 1.722 -9.076 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.481 1.296 -8.145 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.558 2.544 -7.509 1.00 0.00 H new ATOM 219 N LEU A 16 -1.213 1.599 -5.700 1.00 0.00 N ATOM 220 CA LEU A 16 -0.139 1.584 -4.651 1.00 0.00 C ATOM 221 C LEU A 16 1.052 0.668 -4.952 1.00 0.00 C ATOM 222 O LEU A 16 2.091 0.806 -4.333 1.00 0.00 O ATOM 223 CB LEU A 16 -0.732 1.174 -3.287 1.00 0.00 C ATOM 224 CG LEU A 16 -0.975 2.480 -2.494 1.00 0.00 C ATOM 225 CD1 LEU A 16 -2.253 3.164 -2.993 1.00 0.00 C ATOM 226 CD2 LEU A 16 -1.089 2.181 -1.018 1.00 0.00 C ATOM 0 H LEU A 16 -2.143 1.333 -5.376 1.00 0.00 H new ATOM 0 HA LEU A 16 0.246 2.604 -4.638 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.663 0.624 -3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.048 0.517 -2.750 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.130 3.150 -2.651 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.418 4.083 -2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.149 3.401 -4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.102 2.495 -2.852 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.260 3.108 -0.471 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.923 1.500 -0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.166 1.718 -0.668 1.00 0.00 H new ATOM 238 N GLU A 17 0.879 -0.237 -5.882 1.00 0.00 N ATOM 239 CA GLU A 17 1.991 -1.170 -6.251 1.00 0.00 C ATOM 240 C GLU A 17 3.100 -0.339 -6.940 1.00 0.00 C ATOM 241 O GLU A 17 4.209 -0.801 -7.124 1.00 0.00 O ATOM 242 CB GLU A 17 1.339 -2.286 -7.156 1.00 0.00 C ATOM 243 CG GLU A 17 2.228 -2.861 -8.289 1.00 0.00 C ATOM 244 CD GLU A 17 1.989 -2.096 -9.608 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.325 -0.926 -9.660 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.472 -2.736 -10.508 1.00 0.00 O ATOM 0 H GLU A 17 0.013 -0.371 -6.404 1.00 0.00 H new ATOM 0 HA GLU A 17 2.471 -1.665 -5.407 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.030 -3.110 -6.513 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.435 -1.876 -7.606 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.278 -2.790 -8.006 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.007 -3.919 -8.431 1.00 0.00 H new ATOM 253 N ASN A 18 2.741 0.874 -7.289 1.00 0.00 N ATOM 254 CA ASN A 18 3.656 1.842 -7.959 1.00 0.00 C ATOM 255 C ASN A 18 3.912 3.034 -6.997 1.00 0.00 C ATOM 256 O ASN A 18 4.619 3.955 -7.361 1.00 0.00 O ATOM 257 CB ASN A 18 2.977 2.317 -9.268 1.00 0.00 C ATOM 258 CG ASN A 18 3.947 3.166 -10.101 1.00 0.00 C ATOM 259 OD1 ASN A 18 5.036 2.742 -10.432 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.591 4.368 -10.465 1.00 0.00 N ATOM 0 H ASN A 18 1.805 1.245 -7.126 1.00 0.00 H new ATOM 0 HA ASN A 18 4.615 1.383 -8.201 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.650 1.454 -9.848 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.086 2.899 -9.032 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.225 4.941 -11.022 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.679 4.734 -10.193 1.00 0.00 H new ATOM 267 N TYR A 19 3.343 2.988 -5.806 1.00 0.00 N ATOM 268 CA TYR A 19 3.542 4.106 -4.817 1.00 0.00 C ATOM 269 C TYR A 19 4.418 3.644 -3.630 1.00 0.00 C ATOM 270 O TYR A 19 4.196 4.055 -2.507 1.00 0.00 O ATOM 271 CB TYR A 19 2.139 4.614 -4.261 1.00 0.00 C ATOM 272 CG TYR A 19 1.119 4.860 -5.388 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.446 5.119 -6.709 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.205 4.780 -5.045 1.00 0.00 C ATOM 275 CE1 TYR A 19 0.452 5.284 -7.653 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.188 4.937 -5.972 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.877 5.193 -7.291 1.00 0.00 C ATOM 278 OH TYR A 19 -1.870 5.354 -8.236 1.00 0.00 O ATOM 0 H TYR A 19 2.751 2.225 -5.478 1.00 0.00 H new ATOM 0 HA TYR A 19 4.046 4.921 -5.336 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.738 3.877 -3.565 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.286 5.536 -3.699 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.483 5.192 -7.002 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.474 4.588 -4.017 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.716 5.485 -8.681 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.223 4.860 -5.672 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.542 5.055 -9.110 1.00 0.00 H new ATOM 288 N CYS A 20 5.390 2.806 -3.914 1.00 0.00 N ATOM 289 CA CYS A 20 6.305 2.299 -2.838 1.00 0.00 C ATOM 290 C CYS A 20 7.774 2.552 -3.185 1.00 0.00 C ATOM 291 O CYS A 20 8.584 1.655 -3.317 1.00 0.00 O ATOM 292 CB CYS A 20 6.030 0.779 -2.614 1.00 0.00 C ATOM 293 SG CYS A 20 5.967 -0.448 -3.946 1.00 0.00 S ATOM 0 H CYS A 20 5.589 2.450 -4.849 1.00 0.00 H new ATOM 0 HA CYS A 20 6.104 2.842 -1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.792 0.432 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.072 0.716 -2.097 1.00 0.00 H new ATOM 365 N GLN B 4 -12.730 -2.791 1.758 1.00 0.00 N ATOM 366 CA GLN B 4 -12.807 -1.831 2.894 1.00 0.00 C ATOM 367 C GLN B 4 -11.888 -0.646 2.532 1.00 0.00 C ATOM 368 O GLN B 4 -11.300 -0.611 1.467 1.00 0.00 O ATOM 369 CB GLN B 4 -12.323 -2.582 4.162 1.00 0.00 C ATOM 370 CG GLN B 4 -12.744 -1.866 5.466 1.00 0.00 C ATOM 371 CD GLN B 4 -12.045 -2.534 6.649 1.00 0.00 C ATOM 372 OE1 GLN B 4 -12.412 -3.600 7.100 1.00 0.00 O ATOM 373 NE2 GLN B 4 -11.018 -1.918 7.168 1.00 0.00 N ATOM 0 HA GLN B 4 -13.812 -1.453 3.083 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -12.728 -3.594 4.159 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -11.237 -2.673 4.135 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -12.477 -0.810 5.419 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -13.826 -1.916 5.591 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -10.714 -1.023 6.786 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -10.520 -2.332 7.956 1.00 0.00 H new ATOM 382 N HIS B 5 -11.797 0.286 3.440 1.00 0.00 N ATOM 383 CA HIS B 5 -10.956 1.498 3.270 1.00 0.00 C ATOM 384 C HIS B 5 -9.701 1.210 4.088 1.00 0.00 C ATOM 385 O HIS B 5 -9.779 0.692 5.187 1.00 0.00 O ATOM 386 CB HIS B 5 -11.668 2.719 3.850 1.00 0.00 C ATOM 387 CG HIS B 5 -12.970 2.976 3.098 1.00 0.00 C ATOM 388 ND1 HIS B 5 -13.061 3.262 1.843 1.00 0.00 N ATOM 389 CD2 HIS B 5 -14.278 2.963 3.547 1.00 0.00 C ATOM 390 CE1 HIS B 5 -14.306 3.417 1.526 1.00 0.00 C ATOM 391 NE2 HIS B 5 -15.098 3.241 2.554 1.00 0.00 N ATOM 0 H HIS B 5 -12.294 0.251 4.330 1.00 0.00 H new ATOM 0 HA HIS B 5 -10.743 1.707 2.222 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -11.876 2.559 4.908 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -11.021 3.593 3.781 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -12.274 3.352 1.201 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -14.582 2.755 4.562 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -14.651 3.662 0.532 1.00 0.00 H new ATOM 399 N LEU B 6 -8.597 1.567 3.496 1.00 0.00 N ATOM 400 CA LEU B 6 -7.254 1.375 4.120 1.00 0.00 C ATOM 401 C LEU B 6 -6.689 2.788 4.300 1.00 0.00 C ATOM 402 O LEU B 6 -6.557 3.505 3.326 1.00 0.00 O ATOM 403 CB LEU B 6 -6.334 0.562 3.171 1.00 0.00 C ATOM 404 CG LEU B 6 -7.083 -0.615 2.467 1.00 0.00 C ATOM 405 CD1 LEU B 6 -6.079 -1.377 1.578 1.00 0.00 C ATOM 406 CD2 LEU B 6 -7.712 -1.609 3.476 1.00 0.00 C ATOM 0 H LEU B 6 -8.568 1.999 2.573 1.00 0.00 H new ATOM 0 HA LEU B 6 -7.318 0.831 5.062 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -5.920 1.228 2.414 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -5.493 0.164 3.739 1.00 0.00 H new ATOM 0 HG LEU B 6 -7.895 -0.187 1.879 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.588 -2.202 1.080 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -5.668 -0.699 0.830 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -5.271 -1.769 2.195 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -8.220 -2.406 2.933 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -6.929 -2.037 4.101 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -8.431 -1.083 4.104 1.00 0.00 H new ATOM 418 N CYS B 7 -6.378 3.155 5.520 1.00 0.00 N ATOM 419 CA CYS B 7 -5.823 4.523 5.772 1.00 0.00 C ATOM 420 C CYS B 7 -4.529 4.522 6.601 1.00 0.00 C ATOM 421 O CYS B 7 -4.111 3.514 7.139 1.00 0.00 O ATOM 422 CB CYS B 7 -6.909 5.341 6.485 1.00 0.00 C ATOM 423 SG CYS B 7 -8.511 5.470 5.651 1.00 0.00 S ATOM 0 H CYS B 7 -6.484 2.570 6.349 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.552 4.961 4.812 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -7.073 4.903 7.470 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -6.526 6.349 6.644 1.00 0.00 H new ATOM 428 N GLY B 8 -3.952 5.701 6.652 1.00 0.00 N ATOM 429 CA GLY B 8 -2.678 6.010 7.387 1.00 0.00 C ATOM 430 C GLY B 8 -2.066 4.885 8.243 1.00 0.00 C ATOM 431 O GLY B 8 -2.222 4.905 9.447 1.00 0.00 O ATOM 0 H GLY B 8 -4.342 6.517 6.180 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.933 6.320 6.655 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.862 6.866 8.036 1.00 0.00 H new ATOM 435 N SER B 9 -1.405 3.964 7.576 1.00 0.00 N ATOM 436 CA SER B 9 -0.717 2.765 8.183 1.00 0.00 C ATOM 437 C SER B 9 -0.882 1.560 7.274 1.00 0.00 C ATOM 438 O SER B 9 0.086 1.000 6.800 1.00 0.00 O ATOM 439 CB SER B 9 -1.295 2.356 9.594 1.00 0.00 C ATOM 440 OG SER B 9 -2.702 2.167 9.464 1.00 0.00 O ATOM 0 H SER B 9 -1.308 3.998 6.561 1.00 0.00 H new ATOM 0 HA SER B 9 0.327 3.055 8.303 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.820 1.441 9.948 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.082 3.131 10.330 1.00 0.00 H new ATOM 0 HG SER B 9 -3.079 1.911 10.331 1.00 0.00 H new ATOM 446 N HIS B 10 -2.114 1.206 7.048 1.00 0.00 N ATOM 447 CA HIS B 10 -2.427 0.041 6.173 1.00 0.00 C ATOM 448 C HIS B 10 -1.880 0.393 4.796 1.00 0.00 C ATOM 449 O HIS B 10 -1.275 -0.432 4.138 1.00 0.00 O ATOM 450 CB HIS B 10 -3.950 -0.167 6.159 1.00 0.00 C ATOM 451 CG HIS B 10 -4.317 -0.862 7.480 1.00 0.00 C ATOM 452 ND1 HIS B 10 -4.077 -0.402 8.666 1.00 0.00 N ATOM 453 CD2 HIS B 10 -4.942 -2.078 7.711 1.00 0.00 C ATOM 454 CE1 HIS B 10 -4.506 -1.239 9.556 1.00 0.00 C ATOM 455 NE2 HIS B 10 -5.052 -2.297 9.006 1.00 0.00 N ATOM 0 H HIS B 10 -2.929 1.680 7.437 1.00 0.00 H new ATOM 0 HA HIS B 10 -1.979 -0.891 6.519 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.469 0.787 6.067 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -4.249 -0.776 5.306 1.00 0.00 H new ATOM 0 HD1 HIS B 10 -3.619 0.486 8.869 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.289 -2.750 6.940 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -4.424 -1.085 10.622 1.00 0.00 H new ATOM 463 N LEU B 11 -2.121 1.627 4.421 1.00 0.00 N ATOM 464 CA LEU B 11 -1.644 2.137 3.105 1.00 0.00 C ATOM 465 C LEU B 11 -0.140 1.895 2.998 1.00 0.00 C ATOM 466 O LEU B 11 0.316 1.354 2.011 1.00 0.00 O ATOM 467 CB LEU B 11 -1.938 3.647 2.997 1.00 0.00 C ATOM 468 CG LEU B 11 -3.462 3.894 2.879 1.00 0.00 C ATOM 469 CD1 LEU B 11 -3.734 5.406 2.931 1.00 0.00 C ATOM 470 CD2 LEU B 11 -3.985 3.373 1.520 1.00 0.00 C ATOM 0 H LEU B 11 -2.635 2.307 4.981 1.00 0.00 H new ATOM 0 HA LEU B 11 -2.159 1.617 2.297 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.546 4.164 3.873 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.428 4.062 2.128 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.961 3.375 3.697 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.806 5.586 2.848 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.370 5.809 3.876 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.219 5.897 2.105 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -5.058 3.553 1.450 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.476 3.895 0.710 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.790 2.303 1.441 1.00 0.00 H new ATOM 482 N VAL B 12 0.593 2.289 4.016 1.00 0.00 N ATOM 483 CA VAL B 12 2.074 2.082 3.969 1.00 0.00 C ATOM 484 C VAL B 12 2.360 0.595 3.780 1.00 0.00 C ATOM 485 O VAL B 12 3.106 0.249 2.894 1.00 0.00 O ATOM 486 CB VAL B 12 2.771 2.533 5.284 1.00 0.00 C ATOM 487 CG1 VAL B 12 4.279 2.672 4.980 1.00 0.00 C ATOM 488 CG2 VAL B 12 2.223 3.870 5.802 1.00 0.00 C ATOM 0 H VAL B 12 0.236 2.736 4.861 1.00 0.00 H new ATOM 0 HA VAL B 12 2.462 2.680 3.144 1.00 0.00 H new ATOM 0 HB VAL B 12 2.582 1.793 6.062 1.00 0.00 H new ATOM 0 HG11 VAL B 12 4.804 2.988 5.881 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.673 1.712 4.648 1.00 0.00 H new ATOM 0 HG13 VAL B 12 4.425 3.415 4.196 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.740 4.143 6.722 1.00 0.00 H new ATOM 0 HG22 VAL B 12 2.383 4.644 5.052 1.00 0.00 H new ATOM 0 HG23 VAL B 12 1.156 3.773 6.001 1.00 0.00 H new ATOM 498 N GLU B 13 1.768 -0.251 4.588 1.00 0.00 N ATOM 499 CA GLU B 13 2.044 -1.712 4.411 1.00 0.00 C ATOM 500 C GLU B 13 1.188 -2.393 3.347 1.00 0.00 C ATOM 501 O GLU B 13 0.895 -3.570 3.436 1.00 0.00 O ATOM 502 CB GLU B 13 1.853 -2.411 5.762 1.00 0.00 C ATOM 503 CG GLU B 13 0.416 -2.182 6.270 1.00 0.00 C ATOM 504 CD GLU B 13 0.314 -2.496 7.767 1.00 0.00 C ATOM 505 OE1 GLU B 13 0.595 -3.631 8.115 1.00 0.00 O ATOM 506 OE2 GLU B 13 -0.043 -1.571 8.479 1.00 0.00 O ATOM 0 H GLU B 13 1.125 -0.005 5.340 1.00 0.00 H new ATOM 0 HA GLU B 13 3.070 -1.799 4.054 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.047 -3.479 5.660 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.570 -2.025 6.486 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.122 -1.148 6.089 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.277 -2.813 5.713 1.00 0.00 H new ATOM 513 N ALA B 14 0.807 -1.600 2.379 1.00 0.00 N ATOM 514 CA ALA B 14 -0.012 -2.085 1.234 1.00 0.00 C ATOM 515 C ALA B 14 0.983 -1.912 0.097 1.00 0.00 C ATOM 516 O ALA B 14 1.344 -2.844 -0.592 1.00 0.00 O ATOM 517 CB ALA B 14 -1.261 -1.198 1.023 1.00 0.00 C ATOM 0 H ALA B 14 1.038 -0.607 2.336 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.407 -3.094 1.349 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.839 -1.578 0.180 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -1.877 -1.216 1.922 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.949 -0.174 0.818 1.00 0.00 H new ATOM 523 N LEU B 15 1.412 -0.683 -0.045 1.00 0.00 N ATOM 524 CA LEU B 15 2.394 -0.350 -1.107 1.00 0.00 C ATOM 525 C LEU B 15 3.715 -1.021 -0.728 1.00 0.00 C ATOM 526 O LEU B 15 4.364 -1.608 -1.571 1.00 0.00 O ATOM 527 CB LEU B 15 2.490 1.227 -1.196 1.00 0.00 C ATOM 528 CG LEU B 15 2.801 1.945 0.155 1.00 0.00 C ATOM 529 CD1 LEU B 15 4.315 2.121 0.357 1.00 0.00 C ATOM 530 CD2 LEU B 15 2.140 3.344 0.173 1.00 0.00 C ATOM 0 H LEU B 15 1.119 0.104 0.535 1.00 0.00 H new ATOM 0 HA LEU B 15 2.108 -0.713 -2.094 1.00 0.00 H new ATOM 0 HB2 LEU B 15 3.265 1.489 -1.916 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.548 1.612 -1.587 1.00 0.00 H new ATOM 0 HG LEU B 15 2.403 1.324 0.958 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.499 2.624 1.306 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.797 1.143 0.365 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.723 2.721 -0.457 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.361 3.839 1.119 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.532 3.942 -0.650 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.061 3.238 0.063 1.00 0.00 H new ATOM 542 N TYR B 16 4.082 -0.948 0.528 1.00 0.00 N ATOM 543 CA TYR B 16 5.357 -1.581 0.952 1.00 0.00 C ATOM 544 C TYR B 16 5.154 -3.080 1.014 1.00 0.00 C ATOM 545 O TYR B 16 6.116 -3.772 1.259 1.00 0.00 O ATOM 546 CB TYR B 16 5.789 -0.966 2.347 1.00 0.00 C ATOM 547 CG TYR B 16 5.487 -1.682 3.710 1.00 0.00 C ATOM 548 CD1 TYR B 16 5.148 -3.014 3.927 1.00 0.00 C ATOM 549 CD2 TYR B 16 5.597 -0.893 4.837 1.00 0.00 C ATOM 550 CE1 TYR B 16 4.940 -3.524 5.172 1.00 0.00 C ATOM 551 CE2 TYR B 16 5.385 -1.394 6.104 1.00 0.00 C ATOM 552 CZ TYR B 16 5.054 -2.721 6.287 1.00 0.00 C ATOM 553 OH TYR B 16 4.845 -3.233 7.551 1.00 0.00 O ATOM 0 H TYR B 16 3.556 -0.481 1.267 1.00 0.00 H new ATOM 0 HA TYR B 16 6.161 -1.385 0.242 1.00 0.00 H new ATOM 0 HB2 TYR B 16 6.868 -0.820 2.303 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.335 0.023 2.406 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.046 -3.669 3.074 1.00 0.00 H new ATOM 0 HD2 TYR B 16 5.857 0.149 4.723 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.683 -4.567 5.287 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.479 -0.742 6.960 1.00 0.00 H new ATOM 0 HH TYR B 16 4.969 -2.524 8.216 1.00 0.00 H new ATOM 563 N LEU B 17 3.944 -3.558 0.801 1.00 0.00 N ATOM 564 CA LEU B 17 3.706 -5.036 0.844 1.00 0.00 C ATOM 565 C LEU B 17 4.151 -5.473 -0.548 1.00 0.00 C ATOM 566 O LEU B 17 4.907 -6.418 -0.673 1.00 0.00 O ATOM 567 CB LEU B 17 2.209 -5.315 1.073 1.00 0.00 C ATOM 568 CG LEU B 17 2.004 -6.744 1.672 1.00 0.00 C ATOM 569 CD1 LEU B 17 0.608 -6.847 2.312 1.00 0.00 C ATOM 570 CD2 LEU B 17 2.095 -7.832 0.575 1.00 0.00 C ATOM 0 H LEU B 17 3.120 -2.991 0.601 1.00 0.00 H new ATOM 0 HA LEU B 17 4.232 -5.559 1.643 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.793 -4.568 1.749 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.668 -5.228 0.130 1.00 0.00 H new ATOM 0 HG LEU B 17 2.789 -6.902 2.412 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.471 -7.845 2.728 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.517 -6.107 3.107 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.154 -6.662 1.555 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.948 -8.814 1.024 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.324 -7.657 -0.176 1.00 0.00 H new ATOM 0 HD23 LEU B 17 3.077 -7.792 0.103 1.00 0.00 H new ATOM 582 N VAL B 18 3.661 -4.773 -1.552 1.00 0.00 N ATOM 583 CA VAL B 18 4.050 -5.107 -2.962 1.00 0.00 C ATOM 584 C VAL B 18 5.592 -5.048 -2.980 1.00 0.00 C ATOM 585 O VAL B 18 6.255 -5.871 -3.580 1.00 0.00 O ATOM 586 CB VAL B 18 3.436 -4.063 -3.928 1.00 0.00 C ATOM 587 CG1 VAL B 18 3.788 -4.434 -5.385 1.00 0.00 C ATOM 588 CG2 VAL B 18 1.902 -4.093 -3.765 1.00 0.00 C ATOM 0 H VAL B 18 3.013 -3.991 -1.454 1.00 0.00 H new ATOM 0 HA VAL B 18 3.690 -6.085 -3.281 1.00 0.00 H new ATOM 0 HB VAL B 18 3.829 -3.072 -3.700 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.355 -3.698 -6.063 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.871 -4.445 -5.506 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.387 -5.421 -5.616 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.450 -3.364 -4.438 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.530 -5.089 -4.006 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.641 -3.848 -2.736 1.00 0.00 H new ATOM 598 N CYS B 19 6.081 -4.043 -2.296 1.00 0.00 N ATOM 599 CA CYS B 19 7.549 -3.792 -2.159 1.00 0.00 C ATOM 600 C CYS B 19 7.949 -4.230 -0.718 1.00 0.00 C ATOM 601 O CYS B 19 8.690 -3.550 -0.031 1.00 0.00 O ATOM 602 CB CYS B 19 7.850 -2.279 -2.335 1.00 0.00 C ATOM 603 SG CYS B 19 7.747 -1.407 -3.923 1.00 0.00 S ATOM 0 H CYS B 19 5.499 -3.361 -1.809 1.00 0.00 H new ATOM 0 HA CYS B 19 8.107 -4.344 -2.915 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.181 -1.753 -1.654 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.864 -2.125 -1.967 1.00 0.00 H new