USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 hydrogens (8 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -1.15 (180deg=-1.15) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.311 0.641 -1.183 1.00 0.00 N HETATM 2 CA PCA A 1 -0.926 0.385 0.135 1.00 0.00 C HETATM 3 CB PCA A 1 0.194 -0.314 0.916 1.00 0.00 C HETATM 4 CG PCA A 1 1.436 0.267 0.233 1.00 0.00 C HETATM 5 CD PCA A 1 0.972 0.420 -1.212 1.00 0.00 C HETATM 6 OE PCA A 1 1.715 0.881 -2.054 1.00 0.00 O HETATM 7 C PCA A 1 -1.312 1.721 0.762 1.00 0.00 C HETATM 8 O PCA A 1 -0.578 2.694 0.741 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.043 -0.263 -1.622 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.834 -0.218 0.107 1.00 0.00 H new HETATM 0 HB2 PCA A 1 0.162 -0.081 1.980 1.00 0.00 H new HETATM 0 HB3 PCA A 1 0.144 -1.399 0.826 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.730 1.222 0.669 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.295 -0.399 0.316 1.00 0.00 H new ATOM 15 N CYS A 2 -2.489 1.713 1.311 1.00 0.00 N ATOM 16 CA CYS A 2 -3.032 2.929 1.968 1.00 0.00 C ATOM 17 C CYS A 2 -2.782 2.957 3.476 1.00 0.00 C ATOM 18 O CYS A 2 -2.820 1.949 4.155 1.00 0.00 O ATOM 19 CB CYS A 2 -4.527 2.978 1.696 1.00 0.00 C ATOM 20 SG CYS A 2 -5.135 2.920 -0.009 1.00 0.00 S ATOM 0 H CYS A 2 -3.108 0.903 1.333 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.519 3.798 1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.982 2.145 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.909 3.894 2.146 1.00 0.00 H new ATOM 25 N ARG A 3 -2.531 4.150 3.943 1.00 0.00 N ATOM 26 CA ARG A 3 -2.260 4.400 5.385 1.00 0.00 C ATOM 27 C ARG A 3 -2.746 5.830 5.683 1.00 0.00 C ATOM 28 O ARG A 3 -3.092 6.558 4.772 1.00 0.00 O ATOM 29 CB ARG A 3 -0.729 4.185 5.572 1.00 0.00 C ATOM 30 CG ARG A 3 -0.322 4.315 7.053 1.00 0.00 C ATOM 31 CD ARG A 3 0.223 5.728 7.343 1.00 0.00 C ATOM 32 NE ARG A 3 1.714 5.700 7.221 1.00 0.00 N ATOM 33 CZ ARG A 3 2.392 5.787 8.325 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.635 4.677 8.947 1.00 0.00 N ATOM 35 NH2 ARG A 3 2.772 6.954 8.740 1.00 0.00 N ATOM 0 H ARG A 3 -2.502 4.988 3.363 1.00 0.00 H new ATOM 0 HA ARG A 3 -2.776 3.738 6.081 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.450 3.199 5.201 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.182 4.916 4.977 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.182 4.113 7.691 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.436 3.570 7.294 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -0.200 6.448 6.642 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -0.069 6.048 8.343 1.00 0.00 H new ATOM 0 HE ARG A 3 2.175 5.617 6.315 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.298 3.794 8.564 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.164 4.686 9.819 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.538 7.788 8.201 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.305 7.039 9.605 1.00 0.00 H new ATOM 49 N ARG A 4 -2.759 6.219 6.933 1.00 0.00 N ATOM 50 CA ARG A 4 -3.227 7.610 7.264 1.00 0.00 C ATOM 51 C ARG A 4 -1.987 8.476 7.510 1.00 0.00 C ATOM 52 O ARG A 4 -1.026 8.025 8.101 1.00 0.00 O ATOM 53 CB ARG A 4 -4.095 7.619 8.555 1.00 0.00 C ATOM 54 CG ARG A 4 -4.802 8.994 8.618 1.00 0.00 C ATOM 55 CD ARG A 4 -5.426 9.294 10.002 1.00 0.00 C ATOM 56 NE ARG A 4 -6.395 8.217 10.395 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.392 7.765 11.615 1.00 0.00 C ATOM 58 NH1 ARG A 4 -6.875 8.558 12.523 1.00 0.00 N ATOM 59 NH2 ARG A 4 -5.918 6.579 11.862 1.00 0.00 N ATOM 0 H ARG A 4 -2.473 5.650 7.729 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.830 7.989 6.439 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.826 6.811 8.533 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.474 7.464 9.438 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.084 9.776 8.373 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.583 9.029 7.859 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.639 9.372 10.752 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.937 10.257 9.975 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.051 7.842 9.710 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.229 9.478 12.261 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.900 8.261 13.498 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.551 6.008 11.101 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.913 6.220 12.817 1.00 0.00 H new ATOM 73 N LEU A 5 -2.041 9.698 7.057 1.00 0.00 N ATOM 74 CA LEU A 5 -0.934 10.649 7.209 1.00 0.00 C ATOM 75 C LEU A 5 -1.613 11.940 7.707 1.00 0.00 C ATOM 76 O LEU A 5 -2.799 12.093 7.491 1.00 0.00 O ATOM 77 CB LEU A 5 -0.318 10.743 5.810 1.00 0.00 C ATOM 78 CG LEU A 5 0.537 11.978 5.720 1.00 0.00 C ATOM 79 CD1 LEU A 5 1.762 11.866 6.599 1.00 0.00 C ATOM 80 CD2 LEU A 5 0.957 12.221 4.293 1.00 0.00 C ATOM 0 H LEU A 5 -2.850 10.080 6.567 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.136 10.397 7.907 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.282 9.857 5.605 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.105 10.777 5.056 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.060 12.820 6.071 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.358 12.775 6.510 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.455 11.733 7.636 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.358 11.009 6.285 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.575 13.118 4.243 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.528 11.366 3.931 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.072 12.355 3.671 1.00 0.00 H new ATOM 92 N CYS A 6 -0.897 12.836 8.337 1.00 0.00 N ATOM 93 CA CYS A 6 -1.544 14.093 8.825 1.00 0.00 C ATOM 94 C CYS A 6 -0.761 15.342 8.423 1.00 0.00 C ATOM 95 O CYS A 6 0.455 15.335 8.415 1.00 0.00 O ATOM 96 CB CYS A 6 -1.672 13.978 10.352 1.00 0.00 C ATOM 97 SG CYS A 6 -2.821 12.743 11.026 1.00 0.00 S ATOM 0 H CYS A 6 0.100 12.754 8.534 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.526 14.204 8.364 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.681 13.766 10.754 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.969 14.954 10.736 1.00 0.00 H new ATOM 102 N TYR A 7 -1.487 16.387 8.123 1.00 0.00 N ATOM 103 CA TYR A 7 -0.860 17.660 7.711 1.00 0.00 C ATOM 104 C TYR A 7 -0.927 18.549 8.951 1.00 0.00 C ATOM 105 O TYR A 7 -1.775 19.408 9.072 1.00 0.00 O ATOM 106 CB TYR A 7 -1.678 18.199 6.530 1.00 0.00 C ATOM 107 CG TYR A 7 -0.975 19.350 5.799 1.00 0.00 C ATOM 108 CD1 TYR A 7 -0.820 20.600 6.373 1.00 0.00 C ATOM 109 CD2 TYR A 7 -0.484 19.137 4.524 1.00 0.00 C ATOM 110 CE1 TYR A 7 -0.188 21.611 5.680 1.00 0.00 C ATOM 111 CE2 TYR A 7 0.146 20.150 3.838 1.00 0.00 C ATOM 112 CZ TYR A 7 0.297 21.389 4.411 1.00 0.00 C ATOM 113 OH TYR A 7 0.925 22.394 3.713 1.00 0.00 O ATOM 0 H TYR A 7 -2.507 16.404 8.149 1.00 0.00 H new ATOM 0 HA TYR A 7 0.176 17.586 7.379 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.868 17.389 5.826 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.648 18.542 6.891 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.196 20.784 7.369 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.596 18.167 4.062 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.073 22.583 6.136 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.524 19.970 2.843 1.00 0.00 H new ATOM 0 HH TYR A 7 1.203 22.058 2.835 1.00 0.00 H new ATOM 123 N LYS A 8 -0.009 18.259 9.831 1.00 0.00 N ATOM 124 CA LYS A 8 0.204 18.943 11.155 1.00 0.00 C ATOM 125 C LYS A 8 -0.951 19.782 11.752 1.00 0.00 C ATOM 126 O LYS A 8 -0.731 20.791 12.396 1.00 0.00 O ATOM 127 CB LYS A 8 1.418 19.820 10.968 1.00 0.00 C ATOM 128 CG LYS A 8 2.638 18.988 10.440 1.00 0.00 C ATOM 129 CD LYS A 8 3.863 19.219 11.338 1.00 0.00 C ATOM 130 CE LYS A 8 3.580 18.622 12.733 1.00 0.00 C ATOM 131 NZ LYS A 8 4.665 19.004 13.688 1.00 0.00 N ATOM 0 H LYS A 8 0.663 17.508 9.673 1.00 0.00 H new ATOM 0 HA LYS A 8 0.304 18.145 11.891 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.188 20.620 10.265 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.679 20.293 11.915 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.385 17.928 10.423 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.869 19.277 9.415 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.745 18.752 10.900 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.075 20.285 11.420 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.619 18.980 13.101 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.511 17.536 12.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.464 18.596 14.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.576 18.642 13.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.711 20.040 13.765 1.00 0.00 H new ATOM 145 N GLN A 9 -2.135 19.310 11.514 1.00 0.00 N ATOM 146 CA GLN A 9 -3.403 19.958 11.994 1.00 0.00 C ATOM 147 C GLN A 9 -4.535 19.096 11.445 1.00 0.00 C ATOM 148 O GLN A 9 -5.538 18.828 12.076 1.00 0.00 O ATOM 149 CB GLN A 9 -3.501 21.394 11.422 1.00 0.00 C ATOM 150 CG GLN A 9 -3.356 22.432 12.540 1.00 0.00 C ATOM 151 CD GLN A 9 -3.155 23.810 11.910 1.00 0.00 C ATOM 152 OE1 GLN A 9 -3.873 24.220 11.022 1.00 0.00 O ATOM 153 NE2 GLN A 9 -2.189 24.568 12.335 1.00 0.00 N ATOM 0 H GLN A 9 -2.293 18.456 10.979 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.443 20.030 13.081 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.723 21.547 10.674 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.459 21.526 10.918 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.244 22.432 13.172 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.509 22.182 13.179 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.575 24.241 13.081 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.045 25.490 11.923 1.00 0.00 H new ATOM 162 N ARG A 10 -4.272 18.715 10.231 1.00 0.00 N ATOM 163 CA ARG A 10 -5.166 17.865 9.417 1.00 0.00 C ATOM 164 C ARG A 10 -4.609 16.444 9.400 1.00 0.00 C ATOM 165 O ARG A 10 -3.453 16.240 9.700 1.00 0.00 O ATOM 166 CB ARG A 10 -5.178 18.491 8.012 1.00 0.00 C ATOM 167 CG ARG A 10 -5.106 17.449 6.856 1.00 0.00 C ATOM 168 CD ARG A 10 -4.879 18.109 5.473 1.00 0.00 C ATOM 169 NE ARG A 10 -5.549 19.440 5.471 1.00 0.00 N ATOM 170 CZ ARG A 10 -6.488 19.681 4.618 1.00 0.00 C ATOM 171 NH1 ARG A 10 -7.551 18.953 4.735 1.00 0.00 N ATOM 172 NH2 ARG A 10 -6.310 20.605 3.721 1.00 0.00 N ATOM 0 H ARG A 10 -3.415 18.979 9.744 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.181 17.811 9.811 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.085 19.084 7.897 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.335 19.176 7.923 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.298 16.745 7.056 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.031 16.873 6.832 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.813 18.221 5.277 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.284 17.479 4.681 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.267 20.157 6.140 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.606 18.245 5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.334 19.088 4.096 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.436 21.130 3.696 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.044 20.805 3.042 1.00 0.00 H new ATOM 186 N CYS A 11 -5.480 15.558 9.022 1.00 0.00 N ATOM 187 CA CYS A 11 -5.233 14.113 8.892 1.00 0.00 C ATOM 188 C CYS A 11 -6.055 13.647 7.696 1.00 0.00 C ATOM 189 O CYS A 11 -7.212 14.006 7.575 1.00 0.00 O ATOM 190 CB CYS A 11 -5.644 13.433 10.151 1.00 0.00 C ATOM 191 SG CYS A 11 -4.525 13.705 11.547 1.00 0.00 S ATOM 0 H CYS A 11 -6.437 15.814 8.779 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.181 13.878 8.732 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.640 13.778 10.427 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.718 12.362 9.964 1.00 0.00 H new ATOM 196 N VAL A 12 -5.419 12.888 6.850 1.00 0.00 N ATOM 197 CA VAL A 12 -6.038 12.338 5.627 1.00 0.00 C ATOM 198 C VAL A 12 -5.443 10.969 5.346 1.00 0.00 C ATOM 199 O VAL A 12 -4.558 10.506 6.043 1.00 0.00 O ATOM 200 CB VAL A 12 -5.754 13.282 4.443 1.00 0.00 C ATOM 201 CG1 VAL A 12 -6.879 14.284 4.334 1.00 0.00 C ATOM 202 CG2 VAL A 12 -4.430 13.993 4.608 1.00 0.00 C ATOM 0 H VAL A 12 -4.443 12.617 6.971 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.116 12.247 5.763 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.693 12.691 3.529 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.687 14.957 3.498 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.819 13.759 4.168 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.943 14.861 5.257 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.261 14.651 3.755 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.446 14.583 5.524 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.627 13.258 4.664 1.00 0.00 H new ATOM 212 N THR A 13 -5.939 10.366 4.309 1.00 0.00 N ATOM 213 CA THR A 13 -5.435 9.028 3.940 1.00 0.00 C ATOM 214 C THR A 13 -4.521 9.234 2.742 1.00 0.00 C ATOM 215 O THR A 13 -4.717 10.143 1.956 1.00 0.00 O ATOM 216 CB THR A 13 -6.635 8.163 3.594 1.00 0.00 C ATOM 217 OG1 THR A 13 -7.366 8.086 4.814 1.00 0.00 O ATOM 218 CG2 THR A 13 -6.232 6.738 3.311 1.00 0.00 C ATOM 0 H THR A 13 -6.669 10.742 3.704 1.00 0.00 H new ATOM 0 HA THR A 13 -4.881 8.535 4.739 1.00 0.00 H new ATOM 0 HB THR A 13 -7.158 8.576 2.732 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.169 7.540 4.680 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.118 6.151 3.068 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.540 6.716 2.470 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.747 6.315 4.191 1.00 0.00 H new ATOM 226 N TYR A 14 -3.542 8.378 2.666 1.00 0.00 N ATOM 227 CA TYR A 14 -2.541 8.391 1.581 1.00 0.00 C ATOM 228 C TYR A 14 -2.529 6.966 1.050 1.00 0.00 C ATOM 229 O TYR A 14 -2.398 6.046 1.839 1.00 0.00 O ATOM 230 CB TYR A 14 -1.208 8.796 2.210 1.00 0.00 C ATOM 231 CG TYR A 14 -0.759 10.196 1.759 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.561 11.306 1.962 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.469 10.369 1.154 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.138 12.562 1.569 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.886 11.625 0.763 1.00 0.00 C ATOM 236 CZ TYR A 14 0.094 12.734 0.964 1.00 0.00 C ATOM 237 OH TYR A 14 0.544 13.981 0.571 1.00 0.00 O ATOM 0 H TYR A 14 -3.395 7.636 3.350 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.747 9.086 0.767 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.299 8.777 3.296 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.444 8.066 1.941 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.526 11.190 2.432 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.108 9.515 0.985 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.776 13.417 1.736 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.850 11.741 0.291 1.00 0.00 H new ATOM 0 HH TYR A 14 1.433 13.896 0.166 1.00 0.00 H new ATOM 247 N CYS A 15 -2.666 6.827 -0.241 1.00 0.00 N ATOM 248 CA CYS A 15 -2.662 5.475 -0.848 1.00 0.00 C ATOM 249 C CYS A 15 -1.547 5.339 -1.838 1.00 0.00 C ATOM 250 O CYS A 15 -1.523 5.973 -2.874 1.00 0.00 O ATOM 251 CB CYS A 15 -3.966 5.182 -1.577 1.00 0.00 C ATOM 252 SG CYS A 15 -5.416 4.846 -0.552 1.00 0.00 S ATOM 0 H CYS A 15 -2.781 7.597 -0.900 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.533 4.769 -0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.194 6.032 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.805 4.324 -2.229 1.00 0.00 H new ATOM 257 N ARG A 16 -0.641 4.501 -1.456 1.00 0.00 N ATOM 258 CA ARG A 16 0.524 4.223 -2.299 1.00 0.00 C ATOM 259 C ARG A 16 0.089 3.055 -3.202 1.00 0.00 C ATOM 260 O ARG A 16 -0.931 2.426 -2.994 1.00 0.00 O ATOM 261 CB ARG A 16 1.654 3.839 -1.375 1.00 0.00 C ATOM 262 CG ARG A 16 2.273 5.094 -0.740 1.00 0.00 C ATOM 263 CD ARG A 16 3.335 4.643 0.278 1.00 0.00 C ATOM 264 NE ARG A 16 4.351 5.739 0.400 1.00 0.00 N ATOM 265 CZ ARG A 16 5.603 5.483 0.155 1.00 0.00 C ATOM 266 NH1 ARG A 16 5.875 4.925 -0.989 1.00 0.00 N ATOM 267 NH2 ARG A 16 6.487 5.794 1.059 1.00 0.00 N ATOM 0 H ARG A 16 -0.664 3.988 -0.574 1.00 0.00 H new ATOM 0 HA ARG A 16 0.859 5.061 -2.910 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.285 3.173 -0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.415 3.290 -1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.724 5.725 -1.506 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.504 5.690 -0.249 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.875 4.440 1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.809 3.718 -0.050 1.00 0.00 H new ATOM 0 HE ARG A 16 4.063 6.679 0.673 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.123 4.710 -1.643 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.841 4.703 -1.231 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.191 6.227 1.934 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.475 5.604 0.892 1.00 0.00 H new ATOM 281 N GLY A 17 0.874 2.806 -4.202 1.00 0.00 N ATOM 282 CA GLY A 17 0.569 1.693 -5.153 1.00 0.00 C ATOM 283 C GLY A 17 0.005 2.278 -6.433 1.00 0.00 C ATOM 284 O GLY A 17 0.450 1.955 -7.513 1.00 0.00 O ATOM 0 H GLY A 17 1.726 3.327 -4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.473 1.122 -5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.147 1.002 -4.707 1.00 0.00 H new ATOM 288 N ARG A 18 -0.966 3.132 -6.237 1.00 0.00 N ATOM 289 CA ARG A 18 -1.685 3.840 -7.351 1.00 0.00 C ATOM 290 C ARG A 18 -1.965 2.871 -8.532 1.00 0.00 C ATOM 291 O ARG A 18 -1.872 3.217 -9.692 1.00 0.00 O ATOM 292 CB ARG A 18 -0.788 5.038 -7.801 1.00 0.00 C ATOM 293 CG ARG A 18 -1.627 6.129 -8.522 1.00 0.00 C ATOM 294 CD ARG A 18 -0.676 7.206 -9.104 1.00 0.00 C ATOM 295 NE ARG A 18 -1.506 8.288 -9.731 1.00 0.00 N ATOM 296 CZ ARG A 18 -1.179 9.544 -9.612 1.00 0.00 C ATOM 297 NH1 ARG A 18 -1.463 10.165 -8.506 1.00 0.00 N ATOM 298 NH2 ARG A 18 -0.581 10.096 -10.626 1.00 0.00 N ATOM 0 H ARG A 18 -1.308 3.381 -5.309 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.654 4.205 -7.010 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.293 5.471 -6.932 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.004 4.678 -8.468 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.219 5.681 -9.320 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.328 6.586 -7.823 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.046 7.620 -8.317 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.010 6.763 -9.844 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.341 8.036 -10.260 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.934 9.669 -7.749 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.215 11.148 -8.395 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.388 9.548 -11.465 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.304 11.077 -10.583 1.00 0.00 H new HETATM 312 N NH2 A 19 -2.322 1.647 -8.268 1.00 0.00 N TER 315 NH2 A 19