USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 374 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot -140:sc= -3.17! USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 35 TYR OH : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= -2.95! USER MOD Single : B 47 TYR OH : rot 180:sc= -0.63 USER MOD ----------------------------------------------------------------- ATOM 24 N TRP A 2 8.055 -5.302 4.007 1.00 0.00 N ATOM 25 CA TRP A 2 8.309 -4.202 4.922 1.00 0.00 C ATOM 26 C TRP A 2 7.899 -4.652 6.326 1.00 0.00 C ATOM 27 O TRP A 2 6.944 -5.411 6.484 1.00 0.00 O ATOM 28 CB TRP A 2 7.588 -2.932 4.467 1.00 0.00 C ATOM 29 CG TRP A 2 7.396 -2.834 2.952 1.00 0.00 C ATOM 30 CD1 TRP A 2 6.260 -2.969 2.254 1.00 0.00 C ATOM 31 CD2 TRP A 2 8.421 -2.573 1.971 1.00 0.00 C ATOM 32 NE1 TRP A 2 6.477 -2.815 0.900 1.00 0.00 N ATOM 33 CE2 TRP A 2 7.833 -2.566 0.723 1.00 0.00 C ATOM 34 CE3 TRP A 2 9.800 -2.349 2.133 1.00 0.00 C ATOM 35 CZ2 TRP A 2 8.548 -2.340 -0.460 1.00 0.00 C ATOM 36 CZ3 TRP A 2 10.500 -2.126 0.941 1.00 0.00 C ATOM 37 CH2 TRP A 2 9.923 -2.115 -0.323 1.00 0.00 C ATOM 0 HA TRP A 2 9.368 -3.946 4.933 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.612 -2.888 4.950 1.00 0.00 H new ATOM 0 HB3 TRP A 2 8.152 -2.064 4.808 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.296 -3.173 2.696 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.772 -2.873 0.165 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.281 -2.349 3.100 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.065 -2.339 -1.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.563 -1.950 1.009 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.533 -1.934 -1.196 1.00 0.00 H new ATOM 48 N CYS A 3 8.641 -4.164 7.309 1.00 0.00 N ATOM 49 CA CYS A 3 8.367 -4.507 8.695 1.00 0.00 C ATOM 50 C CYS A 3 8.801 -3.333 9.575 1.00 0.00 C ATOM 51 O CYS A 3 9.180 -2.278 9.067 1.00 0.00 O ATOM 52 CB CYS A 3 9.056 -5.811 9.102 1.00 0.00 C ATOM 53 SG CYS A 3 8.387 -7.315 8.302 1.00 0.00 S ATOM 0 H CYS A 3 9.432 -3.534 7.174 1.00 0.00 H new ATOM 0 HA CYS A 3 7.299 -4.682 8.825 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.118 -5.733 8.867 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.976 -5.926 10.183 1.00 0.00 H new ATOM 58 N VAL A 4 8.732 -3.555 10.879 1.00 0.00 N ATOM 59 CA VAL A 4 9.113 -2.529 11.834 1.00 0.00 C ATOM 60 C VAL A 4 9.815 -3.183 13.026 1.00 0.00 C ATOM 61 O VAL A 4 9.333 -4.177 13.566 1.00 0.00 O ATOM 62 CB VAL A 4 7.886 -1.710 12.240 1.00 0.00 C ATOM 63 CG1 VAL A 4 6.854 -1.672 11.111 1.00 0.00 C ATOM 64 CG2 VAL A 4 7.267 -2.252 13.530 1.00 0.00 C ATOM 0 H VAL A 4 8.418 -4.431 11.297 1.00 0.00 H new ATOM 0 HA VAL A 4 9.819 -1.831 11.383 1.00 0.00 H new ATOM 0 HB VAL A 4 8.214 -0.688 12.429 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.992 -1.084 11.426 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.300 -1.218 10.226 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.534 -2.687 10.876 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.397 -1.652 13.796 1.00 0.00 H new ATOM 0 HG22 VAL A 4 6.962 -3.288 13.380 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.001 -2.203 14.334 1.00 0.00 H new ATOM 74 N TYR A 5 10.944 -2.599 13.400 1.00 0.00 N ATOM 75 CA TYR A 5 11.718 -3.112 14.518 1.00 0.00 C ATOM 76 C TYR A 5 11.936 -2.030 15.577 1.00 0.00 C ATOM 77 O TYR A 5 12.428 -0.945 15.268 1.00 0.00 O ATOM 78 CB TYR A 5 13.073 -3.524 13.939 1.00 0.00 C ATOM 79 CG TYR A 5 13.115 -4.961 13.414 1.00 0.00 C ATOM 80 CD1 TYR A 5 12.560 -5.983 14.157 1.00 0.00 C ATOM 81 CD2 TYR A 5 13.707 -5.234 12.198 1.00 0.00 C ATOM 82 CE1 TYR A 5 12.600 -7.335 13.663 1.00 0.00 C ATOM 83 CE2 TYR A 5 13.747 -6.586 11.704 1.00 0.00 C ATOM 84 CZ TYR A 5 13.191 -7.570 12.461 1.00 0.00 C ATOM 85 OH TYR A 5 13.229 -8.847 11.995 1.00 0.00 O ATOM 0 H TYR A 5 11.342 -1.775 12.949 1.00 0.00 H new ATOM 0 HA TYR A 5 11.198 -3.942 14.996 1.00 0.00 H new ATOM 0 HB2 TYR A 5 13.332 -2.844 13.127 1.00 0.00 H new ATOM 0 HB3 TYR A 5 13.836 -3.407 14.708 1.00 0.00 H new ATOM 0 HD1 TYR A 5 12.096 -5.769 15.108 1.00 0.00 H new ATOM 0 HD2 TYR A 5 14.140 -4.434 11.617 1.00 0.00 H new ATOM 0 HE1 TYR A 5 12.170 -8.144 14.234 1.00 0.00 H new ATOM 0 HE2 TYR A 5 14.208 -6.814 10.754 1.00 0.00 H new ATOM 0 HH TYR A 5 13.680 -8.865 11.125 1.00 0.00 H new ATOM 95 N ALA A 6 11.561 -2.362 16.803 1.00 0.00 N ATOM 96 CA ALA A 6 11.710 -1.432 17.909 1.00 0.00 C ATOM 97 C ALA A 6 12.466 -2.118 19.049 1.00 0.00 C ATOM 98 O ALA A 6 12.350 -3.329 19.235 1.00 0.00 O ATOM 99 CB ALA A 6 10.332 -0.929 18.343 1.00 0.00 C ATOM 0 H ALA A 6 11.154 -3.263 17.055 1.00 0.00 H new ATOM 0 HA ALA A 6 12.293 -0.563 17.603 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.444 -0.231 19.173 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.849 -0.424 17.507 1.00 0.00 H new ATOM 0 HB3 ALA A 6 9.719 -1.773 18.659 1.00 0.00 H new ATOM 105 N TYR A 7 13.223 -1.315 19.783 1.00 0.00 N ATOM 106 CA TYR A 7 13.997 -1.830 20.899 1.00 0.00 C ATOM 107 C TYR A 7 14.153 -0.772 21.992 1.00 0.00 C ATOM 108 O TYR A 7 14.755 0.276 21.765 1.00 0.00 O ATOM 109 CB TYR A 7 15.377 -2.170 20.333 1.00 0.00 C ATOM 110 CG TYR A 7 16.358 -2.716 21.373 1.00 0.00 C ATOM 111 CD1 TYR A 7 16.842 -1.889 22.366 1.00 0.00 C ATOM 112 CD2 TYR A 7 16.760 -4.035 21.317 1.00 0.00 C ATOM 113 CE1 TYR A 7 17.765 -2.403 23.345 1.00 0.00 C ATOM 114 CE2 TYR A 7 17.683 -4.549 22.295 1.00 0.00 C ATOM 115 CZ TYR A 7 18.141 -3.708 23.261 1.00 0.00 C ATOM 116 OH TYR A 7 19.013 -4.193 24.185 1.00 0.00 O ATOM 0 H TYR A 7 13.316 -0.311 19.626 1.00 0.00 H new ATOM 0 HA TYR A 7 13.503 -2.694 21.343 1.00 0.00 H new ATOM 0 HB2 TYR A 7 15.261 -2.905 19.537 1.00 0.00 H new ATOM 0 HB3 TYR A 7 15.804 -1.275 19.881 1.00 0.00 H new ATOM 0 HD1 TYR A 7 16.529 -0.856 22.409 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.382 -4.682 20.539 1.00 0.00 H new ATOM 0 HE1 TYR A 7 18.150 -1.767 24.128 1.00 0.00 H new ATOM 0 HE2 TYR A 7 18.005 -5.579 22.262 1.00 0.00 H new ATOM 0 HH TYR A 7 19.653 -4.792 23.748 1.00 0.00 H new ATOM 126 N VAL A 8 13.601 -1.083 23.156 1.00 0.00 N ATOM 127 CA VAL A 8 13.671 -0.171 24.285 1.00 0.00 C ATOM 128 C VAL A 8 14.455 -0.833 25.421 1.00 0.00 C ATOM 129 O VAL A 8 14.225 -1.998 25.741 1.00 0.00 O ATOM 130 CB VAL A 8 12.262 0.257 24.701 1.00 0.00 C ATOM 131 CG1 VAL A 8 12.314 1.366 25.753 1.00 0.00 C ATOM 132 CG2 VAL A 8 11.440 0.692 23.486 1.00 0.00 C ATOM 0 H VAL A 8 13.103 -1.954 23.341 1.00 0.00 H new ATOM 0 HA VAL A 8 14.204 0.739 24.009 1.00 0.00 H new ATOM 0 HB VAL A 8 11.768 -0.606 25.148 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.299 1.652 26.031 1.00 0.00 H new ATOM 0 HG12 VAL A 8 12.844 1.006 26.635 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.835 2.231 25.344 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.443 0.991 23.809 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.931 1.534 22.997 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.360 -0.139 22.785 1.00 0.00 H new ATOM 142 N ARG A 9 15.363 -0.060 25.998 1.00 0.00 N ATOM 143 CA ARG A 9 16.182 -0.557 27.091 1.00 0.00 C ATOM 144 C ARG A 9 16.496 0.572 28.074 1.00 0.00 C ATOM 145 O ARG A 9 17.150 1.550 27.714 1.00 0.00 O ATOM 146 CB ARG A 9 17.493 -1.151 26.572 1.00 0.00 C ATOM 147 CG ARG A 9 18.562 -1.161 27.666 1.00 0.00 C ATOM 148 CD ARG A 9 19.765 -2.010 27.250 1.00 0.00 C ATOM 149 NE ARG A 9 20.993 -1.185 27.257 1.00 0.00 N ATOM 150 CZ ARG A 9 22.236 -1.681 27.437 1.00 0.00 C ATOM 151 NH1 ARG A 9 22.426 -3.004 27.626 1.00 0.00 N ATOM 152 NH2 ARG A 9 23.263 -0.851 27.426 1.00 0.00 N ATOM 0 H ARG A 9 15.550 0.906 25.730 1.00 0.00 H new ATOM 0 HA ARG A 9 15.618 -1.340 27.598 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.321 -2.167 26.218 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.846 -0.572 25.719 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.886 -0.141 27.872 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.138 -1.553 28.590 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.879 -2.853 27.932 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.601 -2.425 26.255 1.00 0.00 H new ATOM 0 HE ARG A 9 20.895 -0.179 27.117 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.627 -3.638 27.634 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.369 -3.370 27.761 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.110 0.147 27.283 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.209 -1.208 27.560 1.00 0.00 H new ATOM 165 N ILE A 10 16.015 0.400 29.297 1.00 0.00 N ATOM 166 CA ILE A 10 16.237 1.393 30.335 1.00 0.00 C ATOM 167 C ILE A 10 16.271 0.700 31.698 1.00 0.00 C ATOM 168 O ILE A 10 15.658 -0.351 31.880 1.00 0.00 O ATOM 169 CB ILE A 10 15.196 2.510 30.239 1.00 0.00 C ATOM 170 CG1 ILE A 10 14.716 2.689 28.797 1.00 0.00 C ATOM 171 CG2 ILE A 10 15.735 3.814 30.830 1.00 0.00 C ATOM 172 CD1 ILE A 10 13.606 3.739 28.715 1.00 0.00 C ATOM 0 H ILE A 10 15.473 -0.412 29.592 1.00 0.00 H new ATOM 0 HA ILE A 10 17.204 1.877 30.199 1.00 0.00 H new ATOM 0 HB ILE A 10 14.329 2.222 30.834 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.553 2.989 28.166 1.00 0.00 H new ATOM 0 HG13 ILE A 10 14.351 1.737 28.411 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.975 4.591 30.749 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.987 3.661 31.879 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.627 4.120 30.283 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.283 3.847 27.680 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.761 3.424 29.328 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.982 4.695 29.079 1.00 0.00 H new ATOM 184 N ARG A 11 16.993 1.316 32.622 1.00 0.00 N ATOM 185 CA ARG A 11 17.116 0.772 33.963 1.00 0.00 C ATOM 186 C ARG A 11 17.705 -0.639 33.912 1.00 0.00 C ATOM 187 O ARG A 11 18.910 -0.819 34.084 1.00 0.00 O ATOM 188 CB ARG A 11 15.756 0.724 34.664 1.00 0.00 C ATOM 189 CG ARG A 11 15.453 2.051 35.363 1.00 0.00 C ATOM 190 CD ARG A 11 14.332 2.805 34.644 1.00 0.00 C ATOM 191 NE ARG A 11 13.752 3.827 35.544 1.00 0.00 N ATOM 192 CZ ARG A 11 12.693 4.602 35.226 1.00 0.00 C ATOM 193 NH1 ARG A 11 12.088 4.477 34.025 1.00 0.00 N ATOM 194 NH2 ARG A 11 12.258 5.483 36.107 1.00 0.00 N ATOM 0 H ARG A 11 17.499 2.188 32.468 1.00 0.00 H new ATOM 0 HA ARG A 11 17.781 1.427 34.527 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.975 0.506 33.936 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.747 -0.086 35.393 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.165 1.864 36.398 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.352 2.667 35.389 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.721 3.280 33.744 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.558 2.106 34.327 1.00 0.00 H new ATOM 0 HE ARG A 11 14.179 3.954 36.462 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.430 3.793 33.350 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.289 5.066 33.793 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.721 5.570 37.012 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.459 6.076 35.883 1.00 0.00 H new ATOM 207 N GLY A 12 16.829 -1.604 33.675 1.00 0.00 N ATOM 208 CA GLY A 12 17.248 -2.993 33.599 1.00 0.00 C ATOM 209 C GLY A 12 16.208 -3.840 32.861 1.00 0.00 C ATOM 210 O GLY A 12 16.116 -5.046 33.081 1.00 0.00 O ATOM 0 H GLY A 12 15.831 -1.451 33.533 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.207 -3.060 33.086 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.396 -3.387 34.604 1.00 0.00 H new ATOM 214 N VAL A 13 15.453 -3.173 32.000 1.00 0.00 N ATOM 215 CA VAL A 13 14.424 -3.849 31.228 1.00 0.00 C ATOM 216 C VAL A 13 14.714 -3.674 29.736 1.00 0.00 C ATOM 217 O VAL A 13 15.368 -2.712 29.336 1.00 0.00 O ATOM 218 CB VAL A 13 13.042 -3.333 31.633 1.00 0.00 C ATOM 219 CG1 VAL A 13 11.936 -4.094 30.901 1.00 0.00 C ATOM 220 CG2 VAL A 13 12.850 -3.410 33.149 1.00 0.00 C ATOM 0 H VAL A 13 15.533 -2.172 31.820 1.00 0.00 H new ATOM 0 HA VAL A 13 14.431 -4.919 31.437 1.00 0.00 H new ATOM 0 HB VAL A 13 12.977 -2.285 31.340 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.964 -3.707 31.207 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.056 -3.964 29.825 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.999 -5.154 31.148 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.859 -3.037 33.410 1.00 0.00 H new ATOM 0 HG22 VAL A 13 12.946 -4.445 33.476 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.608 -2.802 33.643 1.00 0.00 H new ATOM 230 N LEU A 14 14.213 -4.619 28.954 1.00 0.00 N ATOM 231 CA LEU A 14 14.411 -4.581 27.515 1.00 0.00 C ATOM 232 C LEU A 14 13.116 -5.001 26.816 1.00 0.00 C ATOM 233 O LEU A 14 12.704 -6.156 26.907 1.00 0.00 O ATOM 234 CB LEU A 14 15.625 -5.423 27.118 1.00 0.00 C ATOM 235 CG LEU A 14 15.907 -5.528 25.618 1.00 0.00 C ATOM 236 CD1 LEU A 14 15.496 -4.246 24.892 1.00 0.00 C ATOM 237 CD2 LEU A 14 17.371 -5.889 25.360 1.00 0.00 C ATOM 0 H LEU A 14 13.671 -5.415 29.289 1.00 0.00 H new ATOM 0 HA LEU A 14 14.636 -3.566 27.188 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.506 -5.006 27.605 1.00 0.00 H new ATOM 0 HB3 LEU A 14 15.489 -6.430 27.513 1.00 0.00 H new ATOM 0 HG LEU A 14 15.299 -6.337 25.212 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.707 -4.347 23.827 1.00 0.00 H new ATOM 0 HD12 LEU A 14 14.430 -4.072 25.036 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.058 -3.404 25.295 1.00 0.00 H new ATOM 0 HD21 LEU A 14 17.545 -5.957 24.286 1.00 0.00 H new ATOM 0 HD22 LEU A 14 18.016 -5.119 25.784 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.597 -6.848 25.826 1.00 0.00 H new ATOM 249 N VAL A 15 12.511 -4.040 26.133 1.00 0.00 N ATOM 250 CA VAL A 15 11.272 -4.295 25.419 1.00 0.00 C ATOM 251 C VAL A 15 11.524 -4.189 23.914 1.00 0.00 C ATOM 252 O VAL A 15 11.468 -3.099 23.347 1.00 0.00 O ATOM 253 CB VAL A 15 10.179 -3.344 25.911 1.00 0.00 C ATOM 254 CG1 VAL A 15 8.790 -3.955 25.711 1.00 0.00 C ATOM 255 CG2 VAL A 15 10.404 -2.960 27.374 1.00 0.00 C ATOM 0 H VAL A 15 12.856 -3.083 26.059 1.00 0.00 H new ATOM 0 HA VAL A 15 10.918 -5.306 25.618 1.00 0.00 H new ATOM 0 HB VAL A 15 10.233 -2.434 25.314 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.031 -3.259 26.069 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.629 -4.154 24.651 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.719 -4.888 26.270 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.613 -2.284 27.698 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.390 -3.858 27.992 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.370 -2.465 27.476 1.00 0.00 H new ATOM 265 N ARG A 16 11.798 -5.336 23.310 1.00 0.00 N ATOM 266 CA ARG A 16 12.059 -5.386 21.881 1.00 0.00 C ATOM 267 C ARG A 16 10.761 -5.637 21.112 1.00 0.00 C ATOM 268 O ARG A 16 10.296 -6.773 21.025 1.00 0.00 O ATOM 269 CB ARG A 16 13.065 -6.488 21.544 1.00 0.00 C ATOM 270 CG ARG A 16 14.458 -6.139 22.072 1.00 0.00 C ATOM 271 CD ARG A 16 15.501 -7.139 21.568 1.00 0.00 C ATOM 272 NE ARG A 16 14.877 -8.088 20.620 1.00 0.00 N ATOM 273 CZ ARG A 16 14.783 -7.878 19.290 1.00 0.00 C ATOM 274 NH1 ARG A 16 15.274 -6.747 18.739 1.00 0.00 N ATOM 275 NH2 ARG A 16 14.204 -8.794 18.536 1.00 0.00 N ATOM 0 H ARG A 16 11.845 -6.238 23.784 1.00 0.00 H new ATOM 0 HA ARG A 16 12.478 -4.424 21.587 1.00 0.00 H new ATOM 0 HB2 ARG A 16 12.734 -7.432 21.977 1.00 0.00 H new ATOM 0 HB3 ARG A 16 13.106 -6.630 20.464 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.730 -5.133 21.754 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.448 -6.137 23.162 1.00 0.00 H new ATOM 0 HD2 ARG A 16 16.318 -6.609 21.079 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.931 -7.683 22.409 1.00 0.00 H new ATOM 0 HE ARG A 16 14.494 -8.956 20.995 1.00 0.00 H new ATOM 0 HH11 ARG A 16 15.720 -6.044 19.329 1.00 0.00 H new ATOM 0 HH12 ARG A 16 15.199 -6.596 17.733 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.836 -9.645 18.960 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.125 -8.650 17.529 1.00 0.00 H new ATOM 288 N TYR A 17 10.211 -4.558 20.574 1.00 0.00 N ATOM 289 CA TYR A 17 8.975 -4.647 19.815 1.00 0.00 C ATOM 290 C TYR A 17 9.259 -4.897 18.333 1.00 0.00 C ATOM 291 O TYR A 17 10.354 -4.613 17.850 1.00 0.00 O ATOM 292 CB TYR A 17 8.287 -3.289 19.969 1.00 0.00 C ATOM 293 CG TYR A 17 6.759 -3.357 19.917 1.00 0.00 C ATOM 294 CD1 TYR A 17 6.055 -3.869 20.987 1.00 0.00 C ATOM 295 CD2 TYR A 17 6.086 -2.904 18.800 1.00 0.00 C ATOM 296 CE1 TYR A 17 4.617 -3.932 20.938 1.00 0.00 C ATOM 297 CE2 TYR A 17 4.648 -2.968 18.751 1.00 0.00 C ATOM 298 CZ TYR A 17 3.985 -3.479 19.823 1.00 0.00 C ATOM 299 OH TYR A 17 2.627 -3.538 19.777 1.00 0.00 O ATOM 0 H TYR A 17 10.599 -3.618 20.649 1.00 0.00 H new ATOM 0 HA TYR A 17 8.360 -5.470 20.178 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.589 -2.846 20.918 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.638 -2.624 19.180 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.582 -4.222 21.861 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.638 -2.502 17.963 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.053 -4.330 21.769 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.109 -2.618 17.883 1.00 0.00 H new ATOM 0 HH TYR A 17 2.313 -3.179 18.921 1.00 0.00 H new ATOM 309 N ARG A 18 8.253 -5.425 17.651 1.00 0.00 N ATOM 310 CA ARG A 18 8.380 -5.716 16.234 1.00 0.00 C ATOM 311 C ARG A 18 7.014 -5.633 15.550 1.00 0.00 C ATOM 312 O ARG A 18 5.997 -5.426 16.210 1.00 0.00 O ATOM 313 CB ARG A 18 8.971 -7.110 16.008 1.00 0.00 C ATOM 314 CG ARG A 18 8.459 -8.099 17.057 1.00 0.00 C ATOM 315 CD ARG A 18 9.212 -9.428 16.971 1.00 0.00 C ATOM 316 NE ARG A 18 8.446 -10.391 16.149 1.00 0.00 N ATOM 317 CZ ARG A 18 8.996 -11.446 15.510 1.00 0.00 C ATOM 318 NH1 ARG A 18 10.322 -11.682 15.594 1.00 0.00 N ATOM 319 NH2 ARG A 18 8.217 -12.242 14.803 1.00 0.00 N ATOM 0 H ARG A 18 7.346 -5.659 18.054 1.00 0.00 H new ATOM 0 HA ARG A 18 9.052 -4.974 15.803 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.708 -7.463 15.011 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.059 -7.059 16.051 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.579 -7.673 18.053 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.393 -8.271 16.910 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.198 -9.269 16.535 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.367 -9.833 17.971 1.00 0.00 H new ATOM 0 HE ARG A 18 7.440 -10.249 16.059 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.917 -11.061 16.143 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.730 -12.481 15.108 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.216 -12.056 14.745 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.616 -13.043 14.314 1.00 0.00 H new ATOM 332 N ARG A 19 7.035 -5.797 14.235 1.00 0.00 N ATOM 333 CA ARG A 19 5.811 -5.743 13.455 1.00 0.00 C ATOM 334 C ARG A 19 6.117 -5.957 11.971 1.00 0.00 C ATOM 335 O ARG A 19 7.248 -5.755 11.532 1.00 0.00 O ATOM 336 CB ARG A 19 5.103 -4.399 13.633 1.00 0.00 C ATOM 337 CG ARG A 19 3.587 -4.555 13.496 1.00 0.00 C ATOM 338 CD ARG A 19 3.142 -4.329 12.049 1.00 0.00 C ATOM 339 NE ARG A 19 2.386 -3.061 11.944 1.00 0.00 N ATOM 340 CZ ARG A 19 1.783 -2.630 10.816 1.00 0.00 C ATOM 341 NH1 ARG A 19 1.843 -3.364 9.684 1.00 0.00 N ATOM 342 NH2 ARG A 19 1.134 -1.481 10.835 1.00 0.00 N ATOM 0 H ARG A 19 7.881 -5.967 13.691 1.00 0.00 H new ATOM 0 HA ARG A 19 5.155 -6.537 13.813 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.342 -3.985 14.612 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.468 -3.690 12.889 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.289 -5.552 13.820 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.084 -3.843 14.151 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.012 -4.299 11.393 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.521 -5.161 11.717 1.00 0.00 H new ATOM 0 HE ARG A 19 2.316 -2.476 12.777 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.347 -4.251 9.677 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.385 -3.031 8.836 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.093 -0.932 11.694 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.673 -1.142 9.991 1.00 0.00 H new ATOM 355 N CYS A 20 5.089 -6.363 11.240 1.00 0.00 N ATOM 356 CA CYS A 20 5.235 -6.606 9.814 1.00 0.00 C ATOM 357 C CYS A 20 3.923 -6.223 9.126 1.00 0.00 C ATOM 358 O CYS A 20 2.874 -6.173 9.765 1.00 0.00 O ATOM 359 CB CYS A 20 5.629 -8.056 9.525 1.00 0.00 C ATOM 360 SG CYS A 20 7.421 -8.405 9.660 1.00 0.00 S ATOM 0 H CYS A 20 4.152 -6.530 11.608 1.00 0.00 H new ATOM 0 HA CYS A 20 6.045 -5.993 9.418 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.093 -8.708 10.215 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.297 -8.315 8.519 1.00 0.00 H new ATOM 365 N TRP A 21 4.026 -5.963 7.831 1.00 0.00 N ATOM 366 CA TRP A 21 2.861 -5.587 7.048 1.00 0.00 C ATOM 367 C TRP A 21 2.269 -6.859 6.439 1.00 0.00 C ATOM 368 O TRP A 21 2.914 -7.907 6.433 1.00 0.00 O ATOM 369 CB TRP A 21 3.223 -4.534 5.998 1.00 0.00 C ATOM 370 CG TRP A 21 2.236 -4.454 4.831 1.00 0.00 C ATOM 371 CD1 TRP A 21 1.257 -3.560 4.638 1.00 0.00 C ATOM 372 CD2 TRP A 21 2.174 -5.344 3.697 1.00 0.00 C ATOM 373 NE1 TRP A 21 0.570 -3.808 3.467 1.00 0.00 N ATOM 374 CE2 TRP A 21 1.146 -4.927 2.876 1.00 0.00 C ATOM 375 CE3 TRP A 21 2.960 -6.464 3.374 1.00 0.00 C ATOM 376 CZ2 TRP A 21 0.809 -5.572 1.680 1.00 0.00 C ATOM 377 CZ3 TRP A 21 2.611 -7.098 2.176 1.00 0.00 C ATOM 378 CH2 TRP A 21 1.578 -6.691 1.339 1.00 0.00 C ATOM 0 H TRP A 21 4.898 -6.005 7.304 1.00 0.00 H new ATOM 0 HA TRP A 21 2.106 -5.120 7.681 1.00 0.00 H new ATOM 0 HB2 TRP A 21 3.279 -3.558 6.481 1.00 0.00 H new ATOM 0 HB3 TRP A 21 4.216 -4.753 5.606 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.034 -2.748 5.314 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.216 -3.269 3.102 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.769 -6.808 4.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -0.000 -5.225 1.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.184 -7.964 1.881 1.00 0.00 H new ATOM 0 HH2 TRP A 21 1.370 -7.236 0.430 1.00 0.00 H new ATOM 390 N ARG B 31 6.508 -0.534 5.261 1.00 0.00 N ATOM 391 CA ARG B 31 7.734 0.245 5.301 1.00 0.00 C ATOM 392 C ARG B 31 8.707 -0.349 6.321 1.00 0.00 C ATOM 393 O ARG B 31 8.433 -1.392 6.912 1.00 0.00 O ATOM 394 CB ARG B 31 7.449 1.703 5.666 1.00 0.00 C ATOM 395 CG ARG B 31 6.918 2.478 4.459 1.00 0.00 C ATOM 396 CD ARG B 31 5.388 2.462 4.427 1.00 0.00 C ATOM 397 NE ARG B 31 4.851 3.103 5.649 1.00 0.00 N ATOM 398 CZ ARG B 31 3.612 2.880 6.138 1.00 0.00 C ATOM 399 NH1 ARG B 31 2.772 2.028 5.513 1.00 0.00 N ATOM 400 NH2 ARG B 31 3.236 3.506 7.237 1.00 0.00 N ATOM 0 HA ARG B 31 8.180 0.213 4.307 1.00 0.00 H new ATOM 0 HB2 ARG B 31 6.721 1.743 6.477 1.00 0.00 H new ATOM 0 HB3 ARG B 31 8.361 2.174 6.033 1.00 0.00 H new ATOM 0 HG2 ARG B 31 7.274 3.508 4.498 1.00 0.00 H new ATOM 0 HG3 ARG B 31 7.309 2.040 3.541 1.00 0.00 H new ATOM 0 HD2 ARG B 31 5.029 2.988 3.542 1.00 0.00 H new ATOM 0 HD3 ARG B 31 5.028 1.436 4.356 1.00 0.00 H new ATOM 0 HE ARG B 31 5.454 3.753 6.153 1.00 0.00 H new ATOM 0 HH11 ARG B 31 3.071 1.547 4.665 1.00 0.00 H new ATOM 0 HH12 ARG B 31 1.838 1.865 5.889 1.00 0.00 H new ATOM 0 HH21 ARG B 31 3.878 4.147 7.704 1.00 0.00 H new ATOM 0 HH22 ARG B 31 2.304 3.349 7.620 1.00 0.00 H new ATOM 413 N TRP B 32 9.825 0.341 6.497 1.00 0.00 N ATOM 414 CA TRP B 32 10.840 -0.105 7.436 1.00 0.00 C ATOM 415 C TRP B 32 10.937 0.934 8.556 1.00 0.00 C ATOM 416 O TRP B 32 11.737 1.865 8.476 1.00 0.00 O ATOM 417 CB TRP B 32 12.174 -0.347 6.728 1.00 0.00 C ATOM 418 CG TRP B 32 12.364 -1.782 6.233 1.00 0.00 C ATOM 419 CD1 TRP B 32 12.381 -2.223 4.967 1.00 0.00 C ATOM 420 CD2 TRP B 32 12.566 -2.953 7.051 1.00 0.00 C ATOM 421 NE1 TRP B 32 12.578 -3.588 4.910 1.00 0.00 N ATOM 422 CE2 TRP B 32 12.694 -4.046 6.217 1.00 0.00 C ATOM 423 CE3 TRP B 32 12.639 -3.086 8.449 1.00 0.00 C ATOM 424 CZ2 TRP B 32 12.902 -5.348 6.687 1.00 0.00 C ATOM 425 CZ3 TRP B 32 12.847 -4.394 8.902 1.00 0.00 C ATOM 426 CH2 TRP B 32 12.978 -5.504 8.076 1.00 0.00 C ATOM 0 H TRP B 32 10.050 1.206 6.005 1.00 0.00 H new ATOM 0 HA TRP B 32 10.565 -1.065 7.874 1.00 0.00 H new ATOM 0 HB2 TRP B 32 12.252 0.333 5.879 1.00 0.00 H new ATOM 0 HB3 TRP B 32 12.986 -0.098 7.411 1.00 0.00 H new ATOM 0 HD1 TRP B 32 12.256 -1.590 4.101 1.00 0.00 H new ATOM 0 HE1 TRP B 32 12.629 -4.156 4.064 1.00 0.00 H new ATOM 0 HE3 TRP B 32 12.542 -2.245 9.120 1.00 0.00 H new ATOM 0 HZ2 TRP B 32 12.999 -6.187 6.014 1.00 0.00 H new ATOM 0 HZ3 TRP B 32 12.910 -4.552 9.969 1.00 0.00 H new ATOM 0 HH2 TRP B 32 13.138 -6.483 8.504 1.00 0.00 H new ATOM 437 N CYS B 33 10.112 0.739 9.574 1.00 0.00 N ATOM 438 CA CYS B 33 10.095 1.647 10.708 1.00 0.00 C ATOM 439 C CYS B 33 11.113 1.149 11.737 1.00 0.00 C ATOM 440 O CYS B 33 11.413 -0.042 11.793 1.00 0.00 O ATOM 441 CB CYS B 33 8.694 1.776 11.308 1.00 0.00 C ATOM 442 SG CYS B 33 7.686 3.138 10.618 1.00 0.00 S ATOM 0 H CYS B 33 9.450 -0.035 9.637 1.00 0.00 H new ATOM 0 HA CYS B 33 10.372 2.649 10.380 1.00 0.00 H new ATOM 0 HB2 CYS B 33 8.162 0.837 11.158 1.00 0.00 H new ATOM 0 HB3 CYS B 33 8.787 1.921 12.384 1.00 0.00 H new ATOM 447 N VAL B 34 11.616 2.088 12.525 1.00 0.00 N ATOM 448 CA VAL B 34 12.594 1.760 13.549 1.00 0.00 C ATOM 449 C VAL B 34 12.452 2.739 14.716 1.00 0.00 C ATOM 450 O VAL B 34 12.613 3.946 14.542 1.00 0.00 O ATOM 451 CB VAL B 34 14.000 1.749 12.945 1.00 0.00 C ATOM 452 CG1 VAL B 34 14.072 0.807 11.742 1.00 0.00 C ATOM 453 CG2 VAL B 34 14.443 3.162 12.563 1.00 0.00 C ATOM 0 H VAL B 34 11.365 3.075 12.475 1.00 0.00 H new ATOM 0 HA VAL B 34 12.415 0.759 13.941 1.00 0.00 H new ATOM 0 HB VAL B 34 14.688 1.376 13.704 1.00 0.00 H new ATOM 0 HG11 VAL B 34 15.082 0.818 11.331 1.00 0.00 H new ATOM 0 HG12 VAL B 34 13.819 -0.205 12.057 1.00 0.00 H new ATOM 0 HG13 VAL B 34 13.367 1.136 10.979 1.00 0.00 H new ATOM 0 HG21 VAL B 34 15.445 3.126 12.136 1.00 0.00 H new ATOM 0 HG22 VAL B 34 13.751 3.574 11.829 1.00 0.00 H new ATOM 0 HG23 VAL B 34 14.449 3.794 13.451 1.00 0.00 H new ATOM 463 N TYR B 35 12.151 2.182 15.880 1.00 0.00 N ATOM 464 CA TYR B 35 11.986 2.991 17.076 1.00 0.00 C ATOM 465 C TYR B 35 12.542 2.271 18.306 1.00 0.00 C ATOM 466 O TYR B 35 12.020 1.235 18.713 1.00 0.00 O ATOM 467 CB TYR B 35 10.478 3.182 17.251 1.00 0.00 C ATOM 468 CG TYR B 35 10.095 4.456 18.006 1.00 0.00 C ATOM 469 CD1 TYR B 35 10.494 5.688 17.528 1.00 0.00 C ATOM 470 CD2 TYR B 35 9.352 4.374 19.166 1.00 0.00 C ATOM 471 CE1 TYR B 35 10.134 6.887 18.239 1.00 0.00 C ATOM 472 CE2 TYR B 35 8.991 5.573 19.877 1.00 0.00 C ATOM 473 CZ TYR B 35 9.400 6.770 19.379 1.00 0.00 C ATOM 474 OH TYR B 35 9.060 7.903 20.051 1.00 0.00 O ATOM 0 H TYR B 35 12.017 1.181 16.020 1.00 0.00 H new ATOM 0 HA TYR B 35 12.519 3.937 16.976 1.00 0.00 H new ATOM 0 HB2 TYR B 35 10.008 3.200 16.268 1.00 0.00 H new ATOM 0 HB3 TYR B 35 10.073 2.321 17.783 1.00 0.00 H new ATOM 0 HD1 TYR B 35 11.076 5.752 16.621 1.00 0.00 H new ATOM 0 HD2 TYR B 35 9.041 3.410 19.541 1.00 0.00 H new ATOM 0 HE1 TYR B 35 10.439 7.857 17.876 1.00 0.00 H new ATOM 0 HE2 TYR B 35 8.409 5.522 20.785 1.00 0.00 H new ATOM 0 HH TYR B 35 8.536 7.668 20.845 1.00 0.00 H new ATOM 484 N ALA B 36 13.596 2.850 18.864 1.00 0.00 N ATOM 485 CA ALA B 36 14.229 2.277 20.040 1.00 0.00 C ATOM 486 C ALA B 36 14.498 3.385 21.060 1.00 0.00 C ATOM 487 O ALA B 36 14.545 4.562 20.706 1.00 0.00 O ATOM 488 CB ALA B 36 15.506 1.543 19.626 1.00 0.00 C ATOM 0 H ALA B 36 14.027 3.709 18.523 1.00 0.00 H new ATOM 0 HA ALA B 36 13.572 1.547 20.512 1.00 0.00 H new ATOM 0 HB1 ALA B 36 15.981 1.113 20.508 1.00 0.00 H new ATOM 0 HB2 ALA B 36 15.257 0.747 18.924 1.00 0.00 H new ATOM 0 HB3 ALA B 36 16.191 2.245 19.151 1.00 0.00 H new ATOM 494 N TYR B 37 14.667 2.969 22.307 1.00 0.00 N ATOM 495 CA TYR B 37 14.930 3.911 23.381 1.00 0.00 C ATOM 496 C TYR B 37 15.885 3.312 24.415 1.00 0.00 C ATOM 497 O TYR B 37 15.453 2.849 25.469 1.00 0.00 O ATOM 498 CB TYR B 37 13.579 4.179 24.047 1.00 0.00 C ATOM 499 CG TYR B 37 13.551 5.441 24.912 1.00 0.00 C ATOM 500 CD1 TYR B 37 14.102 5.423 26.177 1.00 0.00 C ATOM 501 CD2 TYR B 37 12.973 6.597 24.427 1.00 0.00 C ATOM 502 CE1 TYR B 37 14.076 6.611 26.991 1.00 0.00 C ATOM 503 CE2 TYR B 37 12.947 7.785 25.241 1.00 0.00 C ATOM 504 CZ TYR B 37 13.499 7.733 26.483 1.00 0.00 C ATOM 505 OH TYR B 37 13.474 8.855 27.251 1.00 0.00 O ATOM 0 H TYR B 37 14.627 1.992 22.597 1.00 0.00 H new ATOM 0 HA TYR B 37 15.391 4.818 22.991 1.00 0.00 H new ATOM 0 HB2 TYR B 37 12.815 4.264 23.274 1.00 0.00 H new ATOM 0 HB3 TYR B 37 13.314 3.321 24.665 1.00 0.00 H new ATOM 0 HD1 TYR B 37 14.553 4.518 26.557 1.00 0.00 H new ATOM 0 HD2 TYR B 37 12.540 6.611 23.438 1.00 0.00 H new ATOM 0 HE1 TYR B 37 14.505 6.611 27.982 1.00 0.00 H new ATOM 0 HE2 TYR B 37 12.499 8.697 24.873 1.00 0.00 H new ATOM 0 HH TYR B 37 13.032 9.578 26.759 1.00 0.00 H new ATOM 515 N VAL B 38 17.166 3.340 24.076 1.00 0.00 N ATOM 516 CA VAL B 38 18.186 2.805 24.962 1.00 0.00 C ATOM 517 C VAL B 38 18.880 3.959 25.689 1.00 0.00 C ATOM 518 O VAL B 38 19.149 5.000 25.093 1.00 0.00 O ATOM 519 CB VAL B 38 19.157 1.926 24.171 1.00 0.00 C ATOM 520 CG1 VAL B 38 20.294 1.425 25.064 1.00 0.00 C ATOM 521 CG2 VAL B 38 18.424 0.758 23.509 1.00 0.00 C ATOM 0 H VAL B 38 17.520 3.725 23.200 1.00 0.00 H new ATOM 0 HA VAL B 38 17.736 2.166 25.722 1.00 0.00 H new ATOM 0 HB VAL B 38 19.595 2.537 23.382 1.00 0.00 H new ATOM 0 HG11 VAL B 38 20.970 0.803 24.478 1.00 0.00 H new ATOM 0 HG12 VAL B 38 20.842 2.276 25.467 1.00 0.00 H new ATOM 0 HG13 VAL B 38 19.881 0.838 25.885 1.00 0.00 H new ATOM 0 HG21 VAL B 38 19.137 0.149 22.953 1.00 0.00 H new ATOM 0 HG22 VAL B 38 17.945 0.148 24.275 1.00 0.00 H new ATOM 0 HG23 VAL B 38 17.667 1.144 22.826 1.00 0.00 H new ATOM 531 N ARG B 39 19.149 3.734 26.967 1.00 0.00 N ATOM 532 CA ARG B 39 19.807 4.742 27.781 1.00 0.00 C ATOM 533 C ARG B 39 20.942 4.112 28.591 1.00 0.00 C ATOM 534 O ARG B 39 20.762 3.061 29.205 1.00 0.00 O ATOM 535 CB ARG B 39 18.816 5.409 28.737 1.00 0.00 C ATOM 536 CG ARG B 39 19.340 6.767 29.210 1.00 0.00 C ATOM 537 CD ARG B 39 18.342 7.442 30.153 1.00 0.00 C ATOM 538 NE ARG B 39 18.827 7.357 31.548 1.00 0.00 N ATOM 539 CZ ARG B 39 18.378 8.138 32.554 1.00 0.00 C ATOM 540 NH1 ARG B 39 17.429 9.071 32.326 1.00 0.00 N ATOM 541 NH2 ARG B 39 18.882 7.977 33.763 1.00 0.00 N ATOM 0 H ARG B 39 18.923 2.869 27.458 1.00 0.00 H new ATOM 0 HA ARG B 39 20.213 5.499 27.109 1.00 0.00 H new ATOM 0 HB2 ARG B 39 17.856 5.539 28.238 1.00 0.00 H new ATOM 0 HB3 ARG B 39 18.643 4.762 29.597 1.00 0.00 H new ATOM 0 HG2 ARG B 39 20.295 6.635 29.719 1.00 0.00 H new ATOM 0 HG3 ARG B 39 19.524 7.410 28.349 1.00 0.00 H new ATOM 0 HD2 ARG B 39 18.209 8.486 29.868 1.00 0.00 H new ATOM 0 HD3 ARG B 39 17.367 6.962 30.068 1.00 0.00 H new ATOM 0 HE ARG B 39 19.545 6.665 31.763 1.00 0.00 H new ATOM 0 HH11 ARG B 39 17.046 9.190 31.388 1.00 0.00 H new ATOM 0 HH12 ARG B 39 17.095 9.657 33.091 1.00 0.00 H new ATOM 0 HH21 ARG B 39 19.600 7.271 33.926 1.00 0.00 H new ATOM 0 HH22 ARG B 39 18.554 8.559 34.534 1.00 0.00 H new ATOM 554 N ILE B 40 22.085 4.781 28.567 1.00 0.00 N ATOM 555 CA ILE B 40 23.249 4.300 29.291 1.00 0.00 C ATOM 556 C ILE B 40 23.940 5.479 29.978 1.00 0.00 C ATOM 557 O ILE B 40 23.686 6.634 29.641 1.00 0.00 O ATOM 558 CB ILE B 40 24.168 3.505 28.361 1.00 0.00 C ATOM 559 CG1 ILE B 40 23.446 2.283 27.789 1.00 0.00 C ATOM 560 CG2 ILE B 40 25.468 3.122 29.072 1.00 0.00 C ATOM 561 CD1 ILE B 40 23.167 2.462 26.295 1.00 0.00 C ATOM 0 H ILE B 40 22.230 5.653 28.057 1.00 0.00 H new ATOM 0 HA ILE B 40 22.949 3.605 30.075 1.00 0.00 H new ATOM 0 HB ILE B 40 24.437 4.143 27.519 1.00 0.00 H new ATOM 0 HG12 ILE B 40 24.053 1.391 27.945 1.00 0.00 H new ATOM 0 HG13 ILE B 40 22.508 2.128 28.322 1.00 0.00 H new ATOM 0 HG21 ILE B 40 26.103 2.558 28.389 1.00 0.00 H new ATOM 0 HG22 ILE B 40 25.989 4.025 29.390 1.00 0.00 H new ATOM 0 HG23 ILE B 40 25.239 2.510 29.944 1.00 0.00 H new ATOM 0 HD11 ILE B 40 22.653 1.580 25.913 1.00 0.00 H new ATOM 0 HD12 ILE B 40 22.540 3.341 26.145 1.00 0.00 H new ATOM 0 HD13 ILE B 40 24.109 2.593 25.762 1.00 0.00 H new ATOM 573 N ARG B 41 24.801 5.147 30.930 1.00 0.00 N ATOM 574 CA ARG B 41 25.530 6.164 31.667 1.00 0.00 C ATOM 575 C ARG B 41 24.620 7.357 31.967 1.00 0.00 C ATOM 576 O ARG B 41 23.929 7.375 32.985 1.00 0.00 O ATOM 577 CB ARG B 41 26.750 6.647 30.880 1.00 0.00 C ATOM 578 CG ARG B 41 27.857 5.591 30.882 1.00 0.00 C ATOM 579 CD ARG B 41 28.484 5.457 32.271 1.00 0.00 C ATOM 580 NE ARG B 41 28.730 6.797 32.847 1.00 0.00 N ATOM 581 CZ ARG B 41 29.768 7.590 32.504 1.00 0.00 C ATOM 582 NH1 ARG B 41 30.666 7.182 31.583 1.00 0.00 N ATOM 583 NH2 ARG B 41 29.890 8.770 33.083 1.00 0.00 N ATOM 0 H ARG B 41 25.009 4.188 31.207 1.00 0.00 H new ATOM 0 HA ARG B 41 25.869 5.717 32.602 1.00 0.00 H new ATOM 0 HB2 ARG B 41 26.459 6.872 29.854 1.00 0.00 H new ATOM 0 HB3 ARG B 41 27.125 7.573 31.316 1.00 0.00 H new ATOM 0 HG2 ARG B 41 27.448 4.630 30.569 1.00 0.00 H new ATOM 0 HG3 ARG B 41 28.625 5.862 30.157 1.00 0.00 H new ATOM 0 HD2 ARG B 41 27.823 4.887 32.924 1.00 0.00 H new ATOM 0 HD3 ARG B 41 29.421 4.903 32.204 1.00 0.00 H new ATOM 0 HE ARG B 41 28.074 7.144 33.547 1.00 0.00 H new ATOM 0 HH11 ARG B 41 30.564 6.269 31.140 1.00 0.00 H new ATOM 0 HH12 ARG B 41 31.447 7.787 31.329 1.00 0.00 H new ATOM 0 HH21 ARG B 41 29.206 9.070 33.778 1.00 0.00 H new ATOM 0 HH22 ARG B 41 30.668 9.381 32.836 1.00 0.00 H new ATOM 596 N GLY B 42 24.650 8.325 31.063 1.00 0.00 N ATOM 597 CA GLY B 42 23.836 9.519 31.218 1.00 0.00 C ATOM 598 C GLY B 42 23.467 10.111 29.856 1.00 0.00 C ATOM 599 O GLY B 42 23.408 11.330 29.701 1.00 0.00 O ATOM 0 H GLY B 42 25.225 8.307 30.221 1.00 0.00 H new ATOM 0 HA2 GLY B 42 22.929 9.276 31.771 1.00 0.00 H new ATOM 0 HA3 GLY B 42 24.378 10.260 31.806 1.00 0.00 H new ATOM 603 N VAL B 43 23.227 9.221 28.905 1.00 0.00 N ATOM 604 CA VAL B 43 22.864 9.640 27.562 1.00 0.00 C ATOM 605 C VAL B 43 21.761 8.725 27.027 1.00 0.00 C ATOM 606 O VAL B 43 21.910 7.504 27.022 1.00 0.00 O ATOM 607 CB VAL B 43 24.106 9.664 26.668 1.00 0.00 C ATOM 608 CG1 VAL B 43 23.979 10.735 25.582 1.00 0.00 C ATOM 609 CG2 VAL B 43 25.374 9.872 27.498 1.00 0.00 C ATOM 0 H VAL B 43 23.277 8.211 29.038 1.00 0.00 H new ATOM 0 HA VAL B 43 22.467 10.655 27.573 1.00 0.00 H new ATOM 0 HB VAL B 43 24.183 8.695 26.175 1.00 0.00 H new ATOM 0 HG11 VAL B 43 24.875 10.731 24.961 1.00 0.00 H new ATOM 0 HG12 VAL B 43 23.107 10.524 24.963 1.00 0.00 H new ATOM 0 HG13 VAL B 43 23.865 11.714 26.048 1.00 0.00 H new ATOM 0 HG21 VAL B 43 26.242 9.885 26.839 1.00 0.00 H new ATOM 0 HG22 VAL B 43 25.309 10.821 28.031 1.00 0.00 H new ATOM 0 HG23 VAL B 43 25.476 9.059 28.216 1.00 0.00 H new ATOM 619 N LEU B 44 20.678 9.350 26.590 1.00 0.00 N ATOM 620 CA LEU B 44 19.549 8.607 26.054 1.00 0.00 C ATOM 621 C LEU B 44 19.601 8.642 24.526 1.00 0.00 C ATOM 622 O LEU B 44 19.576 9.714 23.924 1.00 0.00 O ATOM 623 CB LEU B 44 18.236 9.133 26.637 1.00 0.00 C ATOM 624 CG LEU B 44 17.009 9.026 25.730 1.00 0.00 C ATOM 625 CD1 LEU B 44 16.720 7.567 25.370 1.00 0.00 C ATOM 626 CD2 LEU B 44 15.797 9.710 26.364 1.00 0.00 C ATOM 0 H LEU B 44 20.558 10.363 26.596 1.00 0.00 H new ATOM 0 HA LEU B 44 19.606 7.560 26.352 1.00 0.00 H new ATOM 0 HB2 LEU B 44 18.029 8.592 27.560 1.00 0.00 H new ATOM 0 HB3 LEU B 44 18.374 10.180 26.905 1.00 0.00 H new ATOM 0 HG LEU B 44 17.225 9.551 24.800 1.00 0.00 H new ATOM 0 HD11 LEU B 44 15.843 7.518 24.725 1.00 0.00 H new ATOM 0 HD12 LEU B 44 17.578 7.144 24.848 1.00 0.00 H new ATOM 0 HD13 LEU B 44 16.532 6.998 26.280 1.00 0.00 H new ATOM 0 HD21 LEU B 44 14.939 9.619 25.698 1.00 0.00 H new ATOM 0 HD22 LEU B 44 15.569 9.235 27.318 1.00 0.00 H new ATOM 0 HD23 LEU B 44 16.019 10.764 26.528 1.00 0.00 H new ATOM 638 N VAL B 45 19.673 7.455 23.941 1.00 0.00 N ATOM 639 CA VAL B 45 19.728 7.336 22.494 1.00 0.00 C ATOM 640 C VAL B 45 18.361 6.894 21.970 1.00 0.00 C ATOM 641 O VAL B 45 17.977 5.735 22.126 1.00 0.00 O ATOM 642 CB VAL B 45 20.859 6.387 22.090 1.00 0.00 C ATOM 643 CG1 VAL B 45 21.236 6.579 20.619 1.00 0.00 C ATOM 644 CG2 VAL B 45 22.077 6.568 22.997 1.00 0.00 C ATOM 0 H VAL B 45 19.695 6.567 24.443 1.00 0.00 H new ATOM 0 HA VAL B 45 19.953 8.301 22.040 1.00 0.00 H new ATOM 0 HB VAL B 45 20.500 5.365 22.213 1.00 0.00 H new ATOM 0 HG11 VAL B 45 22.042 5.893 20.357 1.00 0.00 H new ATOM 0 HG12 VAL B 45 20.368 6.376 19.991 1.00 0.00 H new ATOM 0 HG13 VAL B 45 21.567 7.605 20.459 1.00 0.00 H new ATOM 0 HG21 VAL B 45 22.866 5.882 22.688 1.00 0.00 H new ATOM 0 HG22 VAL B 45 22.438 7.594 22.921 1.00 0.00 H new ATOM 0 HG23 VAL B 45 21.797 6.358 24.029 1.00 0.00 H new ATOM 654 N ARG B 46 17.662 7.839 21.359 1.00 0.00 N ATOM 655 CA ARG B 46 16.345 7.562 20.812 1.00 0.00 C ATOM 656 C ARG B 46 16.392 7.578 19.282 1.00 0.00 C ATOM 657 O ARG B 46 16.624 8.623 18.676 1.00 0.00 O ATOM 658 CB ARG B 46 15.320 8.589 21.295 1.00 0.00 C ATOM 659 CG ARG B 46 15.392 8.764 22.813 1.00 0.00 C ATOM 660 CD ARG B 46 14.664 10.035 23.254 1.00 0.00 C ATOM 661 NE ARG B 46 15.637 11.023 23.772 1.00 0.00 N ATOM 662 CZ ARG B 46 15.304 12.082 24.540 1.00 0.00 C ATOM 663 NH1 ARG B 46 14.018 12.299 24.887 1.00 0.00 N ATOM 664 NH2 ARG B 46 16.256 12.901 24.947 1.00 0.00 N ATOM 0 H ARG B 46 17.983 8.798 21.231 1.00 0.00 H new ATOM 0 HA ARG B 46 16.043 6.574 21.160 1.00 0.00 H new ATOM 0 HB2 ARG B 46 15.501 9.546 20.806 1.00 0.00 H new ATOM 0 HB3 ARG B 46 14.318 8.270 21.009 1.00 0.00 H new ATOM 0 HG2 ARG B 46 14.948 7.898 23.304 1.00 0.00 H new ATOM 0 HG3 ARG B 46 16.434 8.810 23.128 1.00 0.00 H new ATOM 0 HD2 ARG B 46 14.115 10.459 22.413 1.00 0.00 H new ATOM 0 HD3 ARG B 46 13.932 9.795 24.025 1.00 0.00 H new ATOM 0 HE ARG B 46 16.621 10.896 23.534 1.00 0.00 H new ATOM 0 HH11 ARG B 46 13.289 11.660 24.569 1.00 0.00 H new ATOM 0 HH12 ARG B 46 13.775 13.102 25.468 1.00 0.00 H new ATOM 0 HH21 ARG B 46 17.225 12.729 24.681 1.00 0.00 H new ATOM 0 HH22 ARG B 46 16.022 13.706 25.528 1.00 0.00 H new ATOM 677 N TYR B 47 16.168 6.408 18.703 1.00 0.00 N ATOM 678 CA TYR B 47 16.182 6.275 17.256 1.00 0.00 C ATOM 679 C TYR B 47 14.759 6.255 16.693 1.00 0.00 C ATOM 680 O TYR B 47 13.879 5.597 17.245 1.00 0.00 O ATOM 681 CB TYR B 47 16.852 4.932 16.962 1.00 0.00 C ATOM 682 CG TYR B 47 16.970 4.608 15.471 1.00 0.00 C ATOM 683 CD1 TYR B 47 17.054 5.629 14.548 1.00 0.00 C ATOM 684 CD2 TYR B 47 16.992 3.293 15.051 1.00 0.00 C ATOM 685 CE1 TYR B 47 17.165 5.324 13.145 1.00 0.00 C ATOM 686 CE2 TYR B 47 17.103 2.988 13.648 1.00 0.00 C ATOM 687 CZ TYR B 47 17.184 4.019 12.764 1.00 0.00 C ATOM 688 OH TYR B 47 17.288 3.731 11.439 1.00 0.00 O ATOM 0 H TYR B 47 15.976 5.544 19.209 1.00 0.00 H new ATOM 0 HA TYR B 47 16.708 7.114 16.799 1.00 0.00 H new ATOM 0 HB2 TYR B 47 17.849 4.931 17.404 1.00 0.00 H new ATOM 0 HB3 TYR B 47 16.285 4.140 17.452 1.00 0.00 H new ATOM 0 HD1 TYR B 47 17.037 6.657 14.877 1.00 0.00 H new ATOM 0 HD2 TYR B 47 16.926 2.494 15.774 1.00 0.00 H new ATOM 0 HE1 TYR B 47 17.232 6.114 12.412 1.00 0.00 H new ATOM 0 HE2 TYR B 47 17.122 1.964 13.305 1.00 0.00 H new ATOM 0 HH TYR B 47 17.290 2.759 11.315 1.00 0.00 H new ATOM 698 N ARG B 48 14.578 6.985 15.602 1.00 0.00 N ATOM 699 CA ARG B 48 13.278 7.059 14.959 1.00 0.00 C ATOM 700 C ARG B 48 13.441 7.306 13.458 1.00 0.00 C ATOM 701 O ARG B 48 14.109 8.255 13.050 1.00 0.00 O ATOM 702 CB ARG B 48 12.427 8.179 15.563 1.00 0.00 C ATOM 703 CG ARG B 48 13.226 9.480 15.664 1.00 0.00 C ATOM 704 CD ARG B 48 12.745 10.329 16.843 1.00 0.00 C ATOM 705 NE ARG B 48 12.811 11.765 16.492 1.00 0.00 N ATOM 706 CZ ARG B 48 13.938 12.506 16.546 1.00 0.00 C ATOM 707 NH1 ARG B 48 15.105 11.952 16.937 1.00 0.00 N ATOM 708 NH2 ARG B 48 13.882 13.782 16.210 1.00 0.00 N ATOM 0 H ARG B 48 15.310 7.530 15.147 1.00 0.00 H new ATOM 0 HA ARG B 48 12.774 6.106 15.122 1.00 0.00 H new ATOM 0 HB2 ARG B 48 11.541 8.339 14.949 1.00 0.00 H new ATOM 0 HB3 ARG B 48 12.080 7.883 16.553 1.00 0.00 H new ATOM 0 HG2 ARG B 48 14.285 9.252 15.784 1.00 0.00 H new ATOM 0 HG3 ARG B 48 13.124 10.046 14.738 1.00 0.00 H new ATOM 0 HD2 ARG B 48 11.723 10.057 17.105 1.00 0.00 H new ATOM 0 HD3 ARG B 48 13.362 10.132 17.720 1.00 0.00 H new ATOM 0 HE ARG B 48 11.951 12.224 16.190 1.00 0.00 H new ATOM 0 HH11 ARG B 48 15.140 10.966 17.195 1.00 0.00 H new ATOM 0 HH12 ARG B 48 15.952 12.520 16.975 1.00 0.00 H new ATOM 0 HH21 ARG B 48 12.996 14.193 15.915 1.00 0.00 H new ATOM 0 HH22 ARG B 48 14.724 14.356 16.245 1.00 0.00 H new ATOM 721 N ARG B 49 12.819 6.436 12.676 1.00 0.00 N ATOM 722 CA ARG B 49 12.887 6.547 11.229 1.00 0.00 C ATOM 723 C ARG B 49 12.003 5.485 10.573 1.00 0.00 C ATOM 724 O ARG B 49 11.733 4.443 11.168 1.00 0.00 O ATOM 725 CB ARG B 49 14.324 6.383 10.731 1.00 0.00 C ATOM 726 CG ARG B 49 14.549 7.168 9.437 1.00 0.00 C ATOM 727 CD ARG B 49 14.099 6.358 8.220 1.00 0.00 C ATOM 728 NE ARG B 49 15.245 6.135 7.309 1.00 0.00 N ATOM 729 CZ ARG B 49 15.707 7.054 6.435 1.00 0.00 C ATOM 730 NH1 ARG B 49 15.125 8.269 6.346 1.00 0.00 N ATOM 731 NH2 ARG B 49 16.737 6.748 5.669 1.00 0.00 N ATOM 0 H ARG B 49 12.265 5.651 13.018 1.00 0.00 H new ATOM 0 HA ARG B 49 12.531 7.540 10.956 1.00 0.00 H new ATOM 0 HB2 ARG B 49 15.019 6.729 11.496 1.00 0.00 H new ATOM 0 HB3 ARG B 49 14.536 5.327 10.562 1.00 0.00 H new ATOM 0 HG2 ARG B 49 13.998 8.108 9.477 1.00 0.00 H new ATOM 0 HG3 ARG B 49 15.605 7.421 9.340 1.00 0.00 H new ATOM 0 HD2 ARG B 49 13.688 5.401 8.541 1.00 0.00 H new ATOM 0 HD3 ARG B 49 13.304 6.887 7.695 1.00 0.00 H new ATOM 0 HE ARG B 49 15.715 5.230 7.344 1.00 0.00 H new ATOM 0 HH11 ARG B 49 14.330 8.498 6.942 1.00 0.00 H new ATOM 0 HH12 ARG B 49 15.481 8.957 5.683 1.00 0.00 H new ATOM 0 HH21 ARG B 49 17.172 5.828 5.743 1.00 0.00 H new ATOM 0 HH22 ARG B 49 17.098 7.431 5.003 1.00 0.00 H new ATOM 744 N CYS B 50 11.577 5.786 9.355 1.00 0.00 N ATOM 745 CA CYS B 50 10.729 4.870 8.611 1.00 0.00 C ATOM 746 C CYS B 50 11.000 5.068 7.119 1.00 0.00 C ATOM 747 O CYS B 50 11.228 6.190 6.669 1.00 0.00 O ATOM 748 CB CYS B 50 9.250 5.064 8.953 1.00 0.00 C ATOM 749 SG CYS B 50 8.830 4.808 10.716 1.00 0.00 S ATOM 0 H CYS B 50 11.803 6.651 8.865 1.00 0.00 H new ATOM 0 HA CYS B 50 10.967 3.843 8.889 1.00 0.00 H new ATOM 0 HB2 CYS B 50 8.955 6.073 8.667 1.00 0.00 H new ATOM 0 HB3 CYS B 50 8.659 4.375 8.349 1.00 0.00 H new ATOM 754 N TRP B 51 10.966 3.961 6.391 1.00 0.00 N ATOM 755 CA TRP B 51 11.206 3.999 4.959 1.00 0.00 C ATOM 756 C TRP B 51 9.893 3.661 4.251 1.00 0.00 C ATOM 757 O TRP B 51 9.502 2.497 4.182 1.00 0.00 O ATOM 758 CB TRP B 51 12.353 3.065 4.570 1.00 0.00 C ATOM 759 CG TRP B 51 13.730 3.730 4.584 1.00 0.00 C ATOM 760 CD1 TRP B 51 14.156 4.762 3.843 1.00 0.00 C ATOM 761 CD2 TRP B 51 14.853 3.365 5.415 1.00 0.00 C ATOM 762 NE1 TRP B 51 15.465 5.088 4.134 1.00 0.00 N ATOM 763 CE2 TRP B 51 15.902 4.211 5.120 1.00 0.00 C ATOM 764 CE3 TRP B 51 14.977 2.353 6.383 1.00 0.00 C ATOM 765 CZ2 TRP B 51 17.151 4.132 5.749 1.00 0.00 C ATOM 766 CZ3 TRP B 51 16.231 2.287 7.002 1.00 0.00 C ATOM 767 CH2 TRP B 51 17.298 3.131 6.717 1.00 0.00 C ATOM 0 H TRP B 51 10.776 3.032 6.767 1.00 0.00 H new ATOM 0 HA TRP B 51 11.524 4.994 4.647 1.00 0.00 H new ATOM 0 HB2 TRP B 51 12.364 2.216 5.254 1.00 0.00 H new ATOM 0 HB3 TRP B 51 12.163 2.669 3.573 1.00 0.00 H new ATOM 0 HD1 TRP B 51 13.551 5.274 3.110 1.00 0.00 H new ATOM 0 HE1 TRP B 51 16.011 5.835 3.705 1.00 0.00 H new ATOM 0 HE3 TRP B 51 14.169 1.680 6.630 1.00 0.00 H new ATOM 0 HZ2 TRP B 51 17.957 4.807 5.501 1.00 0.00 H new ATOM 0 HZ3 TRP B 51 16.380 1.526 7.754 1.00 0.00 H new ATOM 0 HH2 TRP B 51 18.236 3.015 7.240 1.00 0.00 H new