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= 0 (180deg=0) 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= 0.491 K(o=0.49,f=-0.049) 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 -0.791 -0.276 -0.615 1.00 0.00 N HETATM 2 CA PCA A 1 -1.126 -0.328 0.819 1.00 0.00 C HETATM 3 CB PCA A 1 0.191 -0.782 1.474 1.00 0.00 C HETATM 4 CG PCA A 1 1.228 -0.284 0.454 1.00 0.00 C HETATM 5 CD PCA A 1 0.476 -0.440 -0.864 1.00 0.00 C HETATM 6 OE PCA A 1 0.995 -0.177 -1.927 1.00 0.00 O HETATM 7 C PCA A 1 -1.523 1.080 1.226 1.00 0.00 C HETATM 8 O PCA A 1 -0.995 2.057 0.729 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.511 -1.223 -0.941 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.944 -0.993 1.097 1.00 0.00 H new HETATM 0 HB2 PCA A 1 0.335 -0.335 2.458 1.00 0.00 H new HETATM 0 HB3 PCA A 1 0.232 -1.863 1.606 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.518 0.750 0.639 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.141 -0.879 0.476 1.00 0.00 H new ATOM 15 N CYS A 2 -2.463 1.135 2.113 1.00 0.00 N ATOM 16 CA CYS A 2 -2.967 2.433 2.622 1.00 0.00 C ATOM 17 C CYS A 2 -2.548 2.722 4.072 1.00 0.00 C ATOM 18 O CYS A 2 -2.594 1.866 4.938 1.00 0.00 O ATOM 19 CB CYS A 2 -4.479 2.402 2.512 1.00 0.00 C ATOM 20 SG CYS A 2 -5.253 2.112 0.900 1.00 0.00 S ATOM 0 H CYS A 2 -2.916 0.316 2.518 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.532 3.234 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.840 1.629 3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.853 3.355 2.887 1.00 0.00 H new ATOM 25 N ARG A 3 -2.153 3.952 4.268 1.00 0.00 N ATOM 26 CA ARG A 3 -1.710 4.441 5.604 1.00 0.00 C ATOM 27 C ARG A 3 -2.496 5.738 5.843 1.00 0.00 C ATOM 28 O ARG A 3 -3.028 6.325 4.919 1.00 0.00 O ATOM 29 CB ARG A 3 -0.203 4.765 5.578 1.00 0.00 C ATOM 30 CG ARG A 3 0.394 4.804 7.015 1.00 0.00 C ATOM 31 CD ARG A 3 1.741 5.559 7.007 1.00 0.00 C ATOM 32 NE ARG A 3 1.474 6.978 7.419 1.00 0.00 N ATOM 33 CZ ARG A 3 2.021 7.440 8.506 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.314 7.481 8.549 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.247 7.830 9.476 1.00 0.00 N ATOM 0 H ARG A 3 -2.119 4.658 3.533 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.882 3.696 6.381 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.322 4.016 4.985 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.044 5.727 5.090 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.303 5.295 7.694 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.539 3.789 7.385 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.447 5.089 7.692 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.191 5.527 6.015 1.00 0.00 H new ATOM 0 HE ARG A 3 0.870 7.574 6.853 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.861 7.159 7.751 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.786 7.836 9.381 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.234 7.770 9.375 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.653 8.196 10.337 1.00 0.00 H new ATOM 49 N ARG A 4 -2.540 6.171 7.071 1.00 0.00 N ATOM 50 CA ARG A 4 -3.274 7.428 7.388 1.00 0.00 C ATOM 51 C ARG A 4 -2.136 8.382 7.743 1.00 0.00 C ATOM 52 O ARG A 4 -1.203 7.961 8.403 1.00 0.00 O ATOM 53 CB ARG A 4 -4.181 7.224 8.599 1.00 0.00 C ATOM 54 CG ARG A 4 -5.230 8.356 8.608 1.00 0.00 C ATOM 55 CD ARG A 4 -5.396 8.954 10.019 1.00 0.00 C ATOM 56 NE ARG A 4 -5.586 7.838 10.999 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.767 7.617 11.480 1.00 0.00 C ATOM 58 NH1 ARG A 4 -7.576 6.960 10.709 1.00 0.00 N ATOM 59 NH2 ARG A 4 -7.055 8.061 12.663 1.00 0.00 N ATOM 0 H ARG A 4 -2.101 5.710 7.868 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.915 7.779 6.579 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.671 6.252 8.548 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.597 7.239 9.519 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.929 9.139 7.912 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.188 7.970 8.259 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.518 9.543 10.284 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.252 9.628 10.045 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.795 7.260 11.284 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.265 6.653 9.787 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.523 6.750 11.024 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.356 8.575 13.199 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.981 7.896 13.058 1.00 0.00 H new ATOM 73 N LEU A 5 -2.212 9.612 7.322 1.00 0.00 N ATOM 74 CA LEU A 5 -1.166 10.606 7.606 1.00 0.00 C ATOM 75 C LEU A 5 -1.914 11.902 7.980 1.00 0.00 C ATOM 76 O LEU A 5 -3.075 12.011 7.641 1.00 0.00 O ATOM 77 CB LEU A 5 -0.363 10.654 6.297 1.00 0.00 C ATOM 78 CG LEU A 5 0.430 11.925 6.228 1.00 0.00 C ATOM 79 CD1 LEU A 5 1.563 11.895 7.227 1.00 0.00 C ATOM 80 CD2 LEU A 5 0.958 12.153 4.833 1.00 0.00 C ATOM 0 H LEU A 5 -2.991 9.973 6.772 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.477 10.406 8.427 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.306 9.795 6.239 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.038 10.590 5.444 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.231 12.754 6.480 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.128 12.825 7.164 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.158 11.784 8.233 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.221 11.055 7.006 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.530 13.081 4.807 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.602 11.322 4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.124 12.222 4.135 1.00 0.00 H new ATOM 92 N CYS A 6 -1.269 12.838 8.636 1.00 0.00 N ATOM 93 CA CYS A 6 -1.963 14.105 9.011 1.00 0.00 C ATOM 94 C CYS A 6 -1.128 15.313 8.605 1.00 0.00 C ATOM 95 O CYS A 6 0.083 15.288 8.721 1.00 0.00 O ATOM 96 CB CYS A 6 -2.204 14.057 10.520 1.00 0.00 C ATOM 97 SG CYS A 6 -3.312 12.769 11.157 1.00 0.00 S ATOM 0 H CYS A 6 -0.293 12.777 8.926 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.915 14.202 8.489 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.238 13.940 11.010 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.603 15.024 10.827 1.00 0.00 H new ATOM 102 N TYR A 7 -1.783 16.354 8.156 1.00 0.00 N ATOM 103 CA TYR A 7 -1.038 17.558 7.738 1.00 0.00 C ATOM 104 C TYR A 7 -1.312 18.503 8.893 1.00 0.00 C ATOM 105 O TYR A 7 -2.214 19.317 8.843 1.00 0.00 O ATOM 106 CB TYR A 7 -1.621 18.050 6.386 1.00 0.00 C ATOM 107 CG TYR A 7 -0.469 18.472 5.473 1.00 0.00 C ATOM 108 CD1 TYR A 7 0.289 19.586 5.765 1.00 0.00 C ATOM 109 CD2 TYR A 7 -0.178 17.735 4.343 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.327 19.959 4.938 1.00 0.00 C ATOM 111 CE2 TYR A 7 0.860 18.110 3.518 1.00 0.00 C ATOM 112 CZ TYR A 7 1.620 19.221 3.806 1.00 0.00 C ATOM 113 OH TYR A 7 2.652 19.567 2.956 1.00 0.00 O ATOM 0 H TYR A 7 -2.797 16.413 8.065 1.00 0.00 H new ATOM 0 HA TYR A 7 0.031 17.433 7.563 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -2.203 17.257 5.916 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.298 18.888 6.550 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.068 20.170 6.647 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.766 16.861 4.104 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.915 20.833 5.176 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.080 17.526 2.636 1.00 0.00 H new ATOM 0 HH TYR A 7 2.698 18.923 2.218 1.00 0.00 H new ATOM 123 N LYS A 8 -0.497 18.291 9.901 1.00 0.00 N ATOM 124 CA LYS A 8 -0.501 19.049 11.188 1.00 0.00 C ATOM 125 C LYS A 8 -1.590 20.126 11.242 1.00 0.00 C ATOM 126 O LYS A 8 -1.325 21.303 11.089 1.00 0.00 O ATOM 127 CB LYS A 8 0.872 19.671 11.362 1.00 0.00 C ATOM 128 CG LYS A 8 2.000 18.647 10.977 1.00 0.00 C ATOM 129 CD LYS A 8 3.261 18.922 11.811 1.00 0.00 C ATOM 130 CE LYS A 8 3.023 18.323 13.212 1.00 0.00 C ATOM 131 NZ LYS A 8 4.052 18.822 14.185 1.00 0.00 N ATOM 0 H LYS A 8 0.221 17.567 9.873 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.726 18.358 12.001 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.955 20.562 10.739 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.003 19.992 12.395 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.653 17.628 11.151 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.231 18.729 9.915 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.137 18.471 11.344 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.451 19.993 11.878 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.026 18.589 13.562 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.063 17.235 13.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.874 18.407 15.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.000 18.547 13.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.995 19.858 14.249 1.00 0.00 H new ATOM 145 N GLN A 9 -2.756 19.588 11.466 1.00 0.00 N ATOM 146 CA GLN A 9 -4.081 20.289 11.582 1.00 0.00 C ATOM 147 C GLN A 9 -5.128 19.303 11.058 1.00 0.00 C ATOM 148 O GLN A 9 -6.155 19.114 11.677 1.00 0.00 O ATOM 149 CB GLN A 9 -4.142 21.569 10.707 1.00 0.00 C ATOM 150 CG GLN A 9 -3.616 22.787 11.496 1.00 0.00 C ATOM 151 CD GLN A 9 -3.100 23.818 10.496 1.00 0.00 C ATOM 152 OE1 GLN A 9 -3.842 24.579 9.913 1.00 0.00 O ATOM 153 NE2 GLN A 9 -1.824 23.860 10.266 1.00 0.00 N ATOM 0 H GLN A 9 -2.853 18.580 11.586 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.247 20.589 12.617 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.548 21.428 9.804 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.168 21.750 10.388 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.410 23.215 12.107 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.819 22.484 12.175 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.196 23.221 10.755 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.448 24.532 9.597 1.00 0.00 H new ATOM 162 N ARG A 10 -4.849 18.708 9.927 1.00 0.00 N ATOM 163 CA ARG A 10 -5.766 17.737 9.317 1.00 0.00 C ATOM 164 C ARG A 10 -5.145 16.349 9.205 1.00 0.00 C ATOM 165 O ARG A 10 -3.963 16.193 9.409 1.00 0.00 O ATOM 166 CB ARG A 10 -6.085 18.280 7.986 1.00 0.00 C ATOM 167 CG ARG A 10 -4.925 18.267 6.985 1.00 0.00 C ATOM 168 CD ARG A 10 -5.417 18.861 5.637 1.00 0.00 C ATOM 169 NE ARG A 10 -6.119 20.165 5.902 1.00 0.00 N ATOM 170 CZ ARG A 10 -7.349 20.325 5.504 1.00 0.00 C ATOM 171 NH1 ARG A 10 -8.286 19.747 6.192 1.00 0.00 N ATOM 172 NH2 ARG A 10 -7.561 21.044 4.448 1.00 0.00 N ATOM 0 H ARG A 10 -3.994 18.870 9.396 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.657 17.606 9.931 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.913 17.709 7.566 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -6.432 19.307 8.103 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.088 18.849 7.370 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.564 17.249 6.839 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.573 19.018 4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.093 18.163 5.143 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.635 20.919 6.390 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.047 19.191 7.013 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.261 19.849 5.912 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.776 21.467 3.953 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.513 21.188 4.112 1.00 0.00 H new ATOM 186 N CYS A 11 -5.982 15.405 8.867 1.00 0.00 N ATOM 187 CA CYS A 11 -5.638 13.980 8.685 1.00 0.00 C ATOM 188 C CYS A 11 -6.341 13.465 7.430 1.00 0.00 C ATOM 189 O CYS A 11 -7.499 13.763 7.204 1.00 0.00 O ATOM 190 CB CYS A 11 -6.068 13.232 9.912 1.00 0.00 C ATOM 191 SG CYS A 11 -5.136 13.604 11.421 1.00 0.00 S ATOM 0 H CYS A 11 -6.970 15.594 8.699 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.565 13.839 8.554 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.121 13.445 10.095 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.989 12.164 9.711 1.00 0.00 H new ATOM 196 N VAL A 12 -5.593 12.716 6.665 1.00 0.00 N ATOM 197 CA VAL A 12 -6.050 12.108 5.393 1.00 0.00 C ATOM 198 C VAL A 12 -5.442 10.722 5.229 1.00 0.00 C ATOM 199 O VAL A 12 -4.639 10.279 6.026 1.00 0.00 O ATOM 200 CB VAL A 12 -5.609 12.996 4.215 1.00 0.00 C ATOM 201 CG1 VAL A 12 -6.687 14.012 3.927 1.00 0.00 C ATOM 202 CG2 VAL A 12 -4.302 13.691 4.523 1.00 0.00 C ATOM 0 H VAL A 12 -4.624 12.492 6.892 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.137 12.024 5.409 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.455 12.368 3.337 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.379 14.643 3.093 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.613 13.497 3.670 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.849 14.631 4.810 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.012 14.312 3.676 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.422 14.317 5.407 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.528 12.946 4.708 1.00 0.00 H new ATOM 212 N THR A 13 -5.835 10.071 4.175 1.00 0.00 N ATOM 213 CA THR A 13 -5.316 8.712 3.901 1.00 0.00 C ATOM 214 C THR A 13 -4.497 8.772 2.623 1.00 0.00 C ATOM 215 O THR A 13 -4.764 9.555 1.730 1.00 0.00 O ATOM 216 CB THR A 13 -6.528 7.818 3.793 1.00 0.00 C ATOM 217 OG1 THR A 13 -7.084 7.875 5.104 1.00 0.00 O ATOM 218 CG2 THR A 13 -6.151 6.367 3.630 1.00 0.00 C ATOM 0 H THR A 13 -6.499 10.427 3.487 1.00 0.00 H new ATOM 0 HA THR A 13 -4.660 8.321 4.679 1.00 0.00 H new ATOM 0 HB THR A 13 -7.155 8.130 2.958 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.891 7.320 5.142 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.055 5.762 3.557 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.558 6.245 2.724 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.567 6.044 4.492 1.00 0.00 H new ATOM 226 N TYR A 14 -3.514 7.913 2.630 1.00 0.00 N ATOM 227 CA TYR A 14 -2.533 7.725 1.544 1.00 0.00 C ATOM 228 C TYR A 14 -2.518 6.271 1.099 1.00 0.00 C ATOM 229 O TYR A 14 -2.082 5.439 1.872 1.00 0.00 O ATOM 230 CB TYR A 14 -1.182 8.119 2.099 1.00 0.00 C ATOM 231 CG TYR A 14 -0.798 9.568 1.801 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.568 10.617 2.262 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.343 9.839 1.073 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.198 11.914 2.000 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.709 11.143 0.814 1.00 0.00 C ATOM 236 CZ TYR A 14 -0.060 12.189 1.278 1.00 0.00 C ATOM 237 OH TYR A 14 0.290 13.499 1.036 1.00 0.00 O ATOM 0 H TYR A 14 -3.350 7.287 3.419 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.788 8.334 0.676 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.183 7.967 3.178 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.421 7.458 1.685 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.464 10.417 2.831 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.952 9.026 0.705 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.808 12.727 2.365 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.604 11.346 0.244 1.00 0.00 H new ATOM 0 HH TYR A 14 1.119 13.525 0.514 1.00 0.00 H new ATOM 247 N CYS A 15 -2.970 5.988 -0.087 1.00 0.00 N ATOM 248 CA CYS A 15 -2.963 4.591 -0.561 1.00 0.00 C ATOM 249 C CYS A 15 -1.984 4.615 -1.696 1.00 0.00 C ATOM 250 O CYS A 15 -2.116 5.381 -2.633 1.00 0.00 O ATOM 251 CB CYS A 15 -4.313 4.160 -1.089 1.00 0.00 C ATOM 252 SG CYS A 15 -5.631 3.944 0.132 1.00 0.00 S ATOM 0 H CYS A 15 -3.344 6.670 -0.747 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.713 3.898 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.644 4.898 -1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.185 3.218 -1.622 1.00 0.00 H new ATOM 257 N ARG A 16 -1.014 3.774 -1.555 1.00 0.00 N ATOM 258 CA ARG A 16 0.022 3.680 -2.598 1.00 0.00 C ATOM 259 C ARG A 16 -0.577 2.903 -3.794 1.00 0.00 C ATOM 260 O ARG A 16 -1.657 2.343 -3.756 1.00 0.00 O ATOM 261 CB ARG A 16 1.251 2.941 -1.996 1.00 0.00 C ATOM 262 CG ARG A 16 2.366 3.922 -1.474 1.00 0.00 C ATOM 263 CD ARG A 16 2.988 4.831 -2.592 1.00 0.00 C ATOM 264 NE ARG A 16 3.928 5.806 -1.932 1.00 0.00 N ATOM 265 CZ ARG A 16 5.122 6.067 -2.398 1.00 0.00 C ATOM 266 NH1 ARG A 16 6.052 5.163 -2.291 1.00 0.00 N ATOM 267 NH2 ARG A 16 5.310 7.234 -2.943 1.00 0.00 N ATOM 0 H ARG A 16 -0.894 3.146 -0.760 1.00 0.00 H new ATOM 0 HA ARG A 16 0.345 4.662 -2.944 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.919 2.307 -1.174 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.679 2.284 -2.753 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.942 4.558 -0.697 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.161 3.339 -1.010 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.521 4.224 -3.324 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.204 5.363 -3.130 1.00 0.00 H new ATOM 0 HE ARG A 16 3.620 6.283 -1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.844 4.267 -1.849 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.989 5.350 -2.649 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.542 7.903 -2.994 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.226 7.480 -3.319 1.00 0.00 H new ATOM 281 N GLY A 17 0.192 2.916 -4.838 1.00 0.00 N ATOM 282 CA GLY A 17 -0.158 2.237 -6.122 1.00 0.00 C ATOM 283 C GLY A 17 -0.070 3.297 -7.212 1.00 0.00 C ATOM 284 O GLY A 17 1.010 3.564 -7.700 1.00 0.00 O ATOM 0 H GLY A 17 1.094 3.392 -4.860 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.528 1.415 -6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.161 1.812 -6.075 1.00 0.00 H new ATOM 288 N ARG A 18 -1.177 3.891 -7.568 1.00 0.00 N ATOM 289 CA ARG A 18 -1.144 4.941 -8.633 1.00 0.00 C ATOM 290 C ARG A 18 -1.871 6.189 -8.103 1.00 0.00 C ATOM 291 O ARG A 18 -2.696 6.778 -8.776 1.00 0.00 O ATOM 292 CB ARG A 18 -1.843 4.366 -9.893 1.00 0.00 C ATOM 293 CG ARG A 18 -1.291 5.039 -11.186 1.00 0.00 C ATOM 294 CD ARG A 18 -2.463 5.470 -12.082 1.00 0.00 C ATOM 295 NE ARG A 18 -3.099 6.655 -11.421 1.00 0.00 N ATOM 296 CZ ARG A 18 -3.348 7.723 -12.111 1.00 0.00 C ATOM 297 NH1 ARG A 18 -4.409 7.733 -12.860 1.00 0.00 N ATOM 298 NH2 ARG A 18 -2.511 8.707 -12.004 1.00 0.00 N ATOM 0 H ARG A 18 -2.097 3.698 -7.173 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.125 5.223 -8.896 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.685 3.289 -9.942 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.919 4.528 -9.824 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.681 5.904 -10.926 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.646 4.344 -11.723 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.112 5.727 -13.081 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.182 4.658 -12.196 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.336 6.621 -10.429 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.018 6.915 -12.893 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.633 8.558 -13.416 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.697 8.620 -11.395 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.666 9.568 -12.529 1.00 0.00 H new HETATM 312 N NH2 A 19 -1.600 6.628 -6.909 1.00 0.00 N TER 315 NH2 A 19