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 X(o=0,f=0) 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 -0.647 -0.151 -0.717 1.00 0.00 N HETATM 2 CA PCA A 1 -1.445 -0.355 0.506 1.00 0.00 C HETATM 3 CB PCA A 1 -0.489 -1.074 1.453 1.00 0.00 C HETATM 4 CG PCA A 1 0.844 -0.503 0.985 1.00 0.00 C HETATM 5 CD PCA A 1 0.627 -0.358 -0.524 1.00 0.00 C HETATM 6 OE PCA A 1 1.483 0.193 -1.188 1.00 0.00 O HETATM 7 C PCA A 1 -1.779 1.070 0.951 1.00 0.00 C HETATM 8 O PCA A 1 -1.267 2.028 0.396 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.365 -1.074 -1.105 1.00 0.00 H new HETATM 0 HA PCA A 1 -2.365 -0.935 0.426 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.693 -0.847 2.499 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.536 -2.158 1.347 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.065 0.454 1.458 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.675 -1.170 1.214 1.00 0.00 H new ATOM 15 N CYS A 2 -2.617 1.168 1.928 1.00 0.00 N ATOM 16 CA CYS A 2 -3.040 2.482 2.477 1.00 0.00 C ATOM 17 C CYS A 2 -2.596 2.698 3.929 1.00 0.00 C ATOM 18 O CYS A 2 -2.729 1.821 4.765 1.00 0.00 O ATOM 19 CB CYS A 2 -4.545 2.556 2.390 1.00 0.00 C ATOM 20 SG CYS A 2 -5.337 2.527 0.764 1.00 0.00 S ATOM 0 H CYS A 2 -3.045 0.365 2.389 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.562 3.267 1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.948 1.723 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.858 3.472 2.891 1.00 0.00 H new ATOM 25 N ARG A 3 -2.073 3.874 4.183 1.00 0.00 N ATOM 26 CA ARG A 3 -1.599 4.262 5.521 1.00 0.00 C ATOM 27 C ARG A 3 -2.109 5.682 5.812 1.00 0.00 C ATOM 28 O ARG A 3 -2.627 6.341 4.926 1.00 0.00 O ATOM 29 CB ARG A 3 -0.093 4.233 5.500 1.00 0.00 C ATOM 30 CG ARG A 3 0.524 5.296 4.544 1.00 0.00 C ATOM 31 CD ARG A 3 0.920 4.664 3.209 1.00 0.00 C ATOM 32 NE ARG A 3 1.488 5.764 2.377 1.00 0.00 N ATOM 33 CZ ARG A 3 2.757 5.790 2.109 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.207 4.932 1.254 1.00 0.00 N ATOM 35 NH2 ARG A 3 3.503 6.666 2.717 1.00 0.00 N ATOM 0 H ARG A 3 -1.957 4.601 3.477 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.963 3.586 6.295 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.282 4.400 6.510 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.241 3.241 5.195 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.194 6.098 4.373 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.399 5.747 5.011 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.652 3.870 3.357 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.056 4.214 2.721 1.00 0.00 H new ATOM 0 HE ARG A 3 0.877 6.498 2.018 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.570 4.266 0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.199 4.921 1.017 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.087 7.312 3.387 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.504 6.706 2.523 1.00 0.00 H new ATOM 49 N ARG A 4 -1.928 6.128 7.027 1.00 0.00 N ATOM 50 CA ARG A 4 -2.394 7.503 7.373 1.00 0.00 C ATOM 51 C ARG A 4 -1.112 8.342 7.438 1.00 0.00 C ATOM 52 O ARG A 4 -0.066 7.846 7.811 1.00 0.00 O ATOM 53 CB ARG A 4 -3.091 7.544 8.761 1.00 0.00 C ATOM 54 CG ARG A 4 -3.848 8.892 8.816 1.00 0.00 C ATOM 55 CD ARG A 4 -4.324 9.282 10.232 1.00 0.00 C ATOM 56 NE ARG A 4 -5.291 8.266 10.762 1.00 0.00 N ATOM 57 CZ ARG A 4 -5.205 7.892 12.005 1.00 0.00 C ATOM 58 NH1 ARG A 4 -5.587 8.758 12.894 1.00 0.00 N ATOM 59 NH2 ARG A 4 -4.752 6.707 12.290 1.00 0.00 N ATOM 0 H ARG A 4 -1.484 5.609 7.785 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.119 7.863 6.643 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.778 6.706 8.878 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.361 7.473 9.567 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.199 9.679 8.432 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.712 8.840 8.154 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.467 9.360 10.901 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.798 10.263 10.205 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.009 7.872 10.154 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.931 9.672 12.601 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.544 8.524 13.886 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.466 6.076 11.541 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.682 6.408 13.263 1.00 0.00 H new ATOM 73 N LEU A 5 -1.241 9.582 7.063 1.00 0.00 N ATOM 74 CA LEU A 5 -0.128 10.550 7.052 1.00 0.00 C ATOM 75 C LEU A 5 -0.788 11.869 7.514 1.00 0.00 C ATOM 76 O LEU A 5 -1.998 11.973 7.444 1.00 0.00 O ATOM 77 CB LEU A 5 0.368 10.514 5.593 1.00 0.00 C ATOM 78 CG LEU A 5 1.032 11.818 5.217 1.00 0.00 C ATOM 79 CD1 LEU A 5 2.335 12.016 5.955 1.00 0.00 C ATOM 80 CD2 LEU A 5 1.299 11.835 3.732 1.00 0.00 C ATOM 0 H LEU A 5 -2.127 9.977 6.747 1.00 0.00 H new ATOM 0 HA LEU A 5 0.735 10.376 7.695 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.072 9.692 5.464 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.471 10.322 4.924 1.00 0.00 H new ATOM 0 HG LEU A 5 0.358 12.628 5.494 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.781 12.965 5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.147 12.025 7.029 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.018 11.202 5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.778 12.775 3.459 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.955 11.004 3.471 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.357 11.738 3.192 1.00 0.00 H new ATOM 92 N CYS A 6 -0.044 12.846 7.967 1.00 0.00 N ATOM 93 CA CYS A 6 -0.687 14.126 8.413 1.00 0.00 C ATOM 94 C CYS A 6 -0.011 15.386 7.857 1.00 0.00 C ATOM 95 O CYS A 6 1.191 15.420 7.676 1.00 0.00 O ATOM 96 CB CYS A 6 -0.675 14.109 9.947 1.00 0.00 C ATOM 97 SG CYS A 6 -1.688 12.867 10.804 1.00 0.00 S ATOM 0 H CYS A 6 0.972 12.817 8.048 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.702 14.176 8.019 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.358 13.976 10.270 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.993 15.093 10.293 1.00 0.00 H new ATOM 102 N TYR A 7 -0.801 16.403 7.617 1.00 0.00 N ATOM 103 CA TYR A 7 -0.254 17.667 7.073 1.00 0.00 C ATOM 104 C TYR A 7 -0.192 18.630 8.260 1.00 0.00 C ATOM 105 O TYR A 7 -1.045 19.473 8.441 1.00 0.00 O ATOM 106 CB TYR A 7 -1.212 18.138 5.957 1.00 0.00 C ATOM 107 CG TYR A 7 -0.583 19.260 5.133 1.00 0.00 C ATOM 108 CD1 TYR A 7 -0.647 20.569 5.567 1.00 0.00 C ATOM 109 CD2 TYR A 7 0.055 18.977 3.941 1.00 0.00 C ATOM 110 CE1 TYR A 7 -0.081 21.578 4.820 1.00 0.00 C ATOM 111 CE2 TYR A 7 0.619 19.988 3.196 1.00 0.00 C ATOM 112 CZ TYR A 7 0.553 21.289 3.631 1.00 0.00 C ATOM 113 OH TYR A 7 1.121 22.288 2.876 1.00 0.00 O ATOM 0 H TYR A 7 -1.808 16.404 7.779 1.00 0.00 H new ATOM 0 HA TYR A 7 0.740 17.582 6.633 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.459 17.299 5.307 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.146 18.485 6.398 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.144 20.803 6.497 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.112 17.957 3.591 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.134 22.599 5.167 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.116 19.757 2.265 1.00 0.00 H new ATOM 0 HH TYR A 7 1.525 21.901 2.071 1.00 0.00 H new ATOM 123 N LYS A 8 0.839 18.429 9.039 1.00 0.00 N ATOM 124 CA LYS A 8 1.168 19.217 10.281 1.00 0.00 C ATOM 125 C LYS A 8 0.068 20.098 10.925 1.00 0.00 C ATOM 126 O LYS A 8 0.319 21.196 11.381 1.00 0.00 O ATOM 127 CB LYS A 8 2.347 20.087 9.923 1.00 0.00 C ATOM 128 CG LYS A 8 3.537 19.233 9.377 1.00 0.00 C ATOM 129 CD LYS A 8 4.808 19.515 10.198 1.00 0.00 C ATOM 130 CE LYS A 8 4.624 18.963 11.627 1.00 0.00 C ATOM 131 NZ LYS A 8 5.788 19.356 12.477 1.00 0.00 N ATOM 0 H LYS A 8 1.520 17.694 8.851 1.00 0.00 H new ATOM 0 HA LYS A 8 1.344 18.470 11.055 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.047 20.819 9.173 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.670 20.645 10.802 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.288 18.173 9.429 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.713 19.468 8.327 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.672 19.049 9.724 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.003 20.587 10.232 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.700 19.348 12.059 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.534 17.877 11.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.658 18.981 13.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.662 18.968 12.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.855 20.393 12.516 1.00 0.00 H new ATOM 145 N GLN A 9 -1.106 19.551 10.940 1.00 0.00 N ATOM 146 CA GLN A 9 -2.335 20.201 11.511 1.00 0.00 C ATOM 147 C GLN A 9 -3.483 19.271 11.121 1.00 0.00 C ATOM 148 O GLN A 9 -4.409 19.033 11.868 1.00 0.00 O ATOM 149 CB GLN A 9 -2.566 21.615 10.887 1.00 0.00 C ATOM 150 CG GLN A 9 -3.800 22.281 11.553 1.00 0.00 C ATOM 151 CD GLN A 9 -3.918 23.744 11.104 1.00 0.00 C ATOM 152 OE1 GLN A 9 -3.910 24.059 9.933 1.00 0.00 O ATOM 153 NE2 GLN A 9 -4.034 24.688 11.988 1.00 0.00 N ATOM 0 H GLN A 9 -1.284 18.622 10.558 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.250 20.343 12.588 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.682 22.236 11.031 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.723 21.528 9.812 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.705 21.736 11.285 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.708 22.232 12.638 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.044 24.458 12.982 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.115 25.660 11.689 1.00 0.00 H new ATOM 162 N ARG A 10 -3.359 18.788 9.922 1.00 0.00 N ATOM 163 CA ARG A 10 -4.344 17.860 9.336 1.00 0.00 C ATOM 164 C ARG A 10 -3.737 16.464 9.276 1.00 0.00 C ATOM 165 O ARG A 10 -2.545 16.307 9.426 1.00 0.00 O ATOM 166 CB ARG A 10 -4.651 18.415 7.953 1.00 0.00 C ATOM 167 CG ARG A 10 -4.481 17.417 6.790 1.00 0.00 C ATOM 168 CD ARG A 10 -4.785 18.161 5.484 1.00 0.00 C ATOM 169 NE ARG A 10 -4.358 17.298 4.336 1.00 0.00 N ATOM 170 CZ ARG A 10 -3.644 17.787 3.362 1.00 0.00 C ATOM 171 NH1 ARG A 10 -3.970 18.960 2.909 1.00 0.00 N ATOM 172 NH2 ARG A 10 -2.652 17.087 2.892 1.00 0.00 N ATOM 0 H ARG A 10 -2.580 19.012 9.303 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.261 17.778 9.920 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.677 18.783 7.947 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.003 19.273 7.772 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.467 17.018 6.775 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.155 16.570 6.912 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.849 18.385 5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.256 19.114 5.459 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.630 16.315 4.317 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.759 19.462 3.315 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.437 19.379 2.147 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.443 16.170 3.286 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.084 17.456 2.130 1.00 0.00 H new ATOM 186 N CYS A 11 -4.608 15.533 9.037 1.00 0.00 N ATOM 187 CA CYS A 11 -4.313 14.102 8.909 1.00 0.00 C ATOM 188 C CYS A 11 -5.198 13.624 7.772 1.00 0.00 C ATOM 189 O CYS A 11 -6.355 13.990 7.696 1.00 0.00 O ATOM 190 CB CYS A 11 -4.613 13.426 10.204 1.00 0.00 C ATOM 191 SG CYS A 11 -3.373 13.765 11.479 1.00 0.00 S ATOM 0 H CYS A 11 -5.599 15.740 8.917 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.268 13.882 8.690 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.591 13.751 10.560 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.674 12.350 10.041 1.00 0.00 H new ATOM 196 N VAL A 12 -4.606 12.841 6.922 1.00 0.00 N ATOM 197 CA VAL A 12 -5.274 12.267 5.741 1.00 0.00 C ATOM 198 C VAL A 12 -4.719 10.876 5.528 1.00 0.00 C ATOM 199 O VAL A 12 -3.847 10.421 6.244 1.00 0.00 O ATOM 200 CB VAL A 12 -4.979 13.135 4.500 1.00 0.00 C ATOM 201 CG1 VAL A 12 -6.031 14.210 4.381 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.596 13.742 4.570 1.00 0.00 C ATOM 0 H VAL A 12 -3.628 12.564 7.011 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.353 12.232 5.894 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.009 12.502 3.613 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.825 14.825 3.505 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.013 13.748 4.278 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.016 14.834 5.274 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.419 14.348 3.681 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.519 14.369 5.458 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.852 12.947 4.621 1.00 0.00 H new ATOM 212 N THR A 13 -5.239 10.252 4.520 1.00 0.00 N ATOM 213 CA THR A 13 -4.791 8.887 4.191 1.00 0.00 C ATOM 214 C THR A 13 -4.029 9.001 2.882 1.00 0.00 C ATOM 215 O THR A 13 -4.313 9.867 2.076 1.00 0.00 O ATOM 216 CB THR A 13 -6.026 8.032 4.049 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.627 8.076 5.340 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.677 6.581 3.845 1.00 0.00 C ATOM 0 H THR A 13 -5.960 10.633 3.907 1.00 0.00 H new ATOM 0 HA THR A 13 -4.149 8.438 4.949 1.00 0.00 H new ATOM 0 HB THR A 13 -6.632 8.385 3.215 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.448 7.541 5.337 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.592 5.997 3.747 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.080 6.474 2.940 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.106 6.220 4.701 1.00 0.00 H new ATOM 226 N TYR A 14 -3.075 8.125 2.732 1.00 0.00 N ATOM 227 CA TYR A 14 -2.226 8.060 1.534 1.00 0.00 C ATOM 228 C TYR A 14 -2.160 6.582 1.207 1.00 0.00 C ATOM 229 O TYR A 14 -1.733 5.770 2.013 1.00 0.00 O ATOM 230 CB TYR A 14 -0.860 8.656 1.892 1.00 0.00 C ATOM 231 CG TYR A 14 -0.681 10.055 1.248 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.478 11.113 1.642 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.275 10.288 0.273 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.326 12.367 1.080 1.00 0.00 C ATOM 235 CE2 TYR A 14 0.424 11.548 -0.288 1.00 0.00 C ATOM 236 CZ TYR A 14 -0.377 12.605 0.109 1.00 0.00 C ATOM 237 OH TYR A 14 -0.252 13.878 -0.431 1.00 0.00 O ATOM 0 H TYR A 14 -2.848 7.421 3.434 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.595 8.620 0.674 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.766 8.735 2.975 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.067 7.990 1.551 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.231 10.958 2.400 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.912 9.479 -0.054 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.963 13.175 1.408 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.177 11.707 -1.046 1.00 0.00 H new ATOM 0 HH TYR A 14 0.463 13.880 -1.102 1.00 0.00 H new ATOM 247 N CYS A 15 -2.602 6.296 0.021 1.00 0.00 N ATOM 248 CA CYS A 15 -2.613 4.918 -0.475 1.00 0.00 C ATOM 249 C CYS A 15 -1.621 4.990 -1.597 1.00 0.00 C ATOM 250 O CYS A 15 -1.610 5.910 -2.390 1.00 0.00 O ATOM 251 CB CYS A 15 -3.989 4.541 -1.010 1.00 0.00 C ATOM 252 SG CYS A 15 -5.359 4.458 0.169 1.00 0.00 S ATOM 0 H CYS A 15 -2.964 6.986 -0.637 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.379 4.175 0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.256 5.261 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.905 3.568 -1.495 1.00 0.00 H new ATOM 257 N ARG A 16 -0.802 4.000 -1.605 1.00 0.00 N ATOM 258 CA ARG A 16 0.244 3.914 -2.658 1.00 0.00 C ATOM 259 C ARG A 16 -0.255 2.946 -3.740 1.00 0.00 C ATOM 260 O ARG A 16 -1.100 2.104 -3.513 1.00 0.00 O ATOM 261 CB ARG A 16 1.572 3.385 -2.040 1.00 0.00 C ATOM 262 CG ARG A 16 2.633 3.253 -3.159 1.00 0.00 C ATOM 263 CD ARG A 16 3.939 2.624 -2.689 1.00 0.00 C ATOM 264 NE ARG A 16 4.775 2.548 -3.927 1.00 0.00 N ATOM 265 CZ ARG A 16 5.950 3.098 -3.987 1.00 0.00 C ATOM 266 NH1 ARG A 16 6.016 4.386 -3.834 1.00 0.00 N ATOM 267 NH2 ARG A 16 6.978 2.329 -4.197 1.00 0.00 N ATOM 0 H ARG A 16 -0.803 3.237 -0.929 1.00 0.00 H new ATOM 0 HA ARG A 16 0.433 4.897 -3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.924 4.067 -1.266 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.406 2.419 -1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.221 2.652 -3.970 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.842 4.241 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.419 3.230 -1.921 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.773 1.636 -2.259 1.00 0.00 H new ATOM 0 HE ARG A 16 4.414 2.053 -4.743 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.165 4.925 -3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.919 4.859 -3.874 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.848 1.324 -4.309 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.914 2.731 -4.249 1.00 0.00 H new ATOM 281 N GLY A 17 0.324 3.123 -4.894 1.00 0.00 N ATOM 282 CA GLY A 17 0.020 2.308 -6.107 1.00 0.00 C ATOM 283 C GLY A 17 0.565 3.085 -7.313 1.00 0.00 C ATOM 284 O GLY A 17 0.967 4.223 -7.167 1.00 0.00 O ATOM 0 H GLY A 17 1.034 3.838 -5.053 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.486 1.325 -6.038 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.053 2.146 -6.205 1.00 0.00 H new ATOM 288 N ARG A 18 0.579 2.469 -8.463 1.00 0.00 N ATOM 289 CA ARG A 18 1.097 3.157 -9.690 1.00 0.00 C ATOM 290 C ARG A 18 -0.058 3.127 -10.697 1.00 0.00 C ATOM 291 O ARG A 18 -0.022 2.470 -11.714 1.00 0.00 O ATOM 292 CB ARG A 18 2.352 2.369 -10.184 1.00 0.00 C ATOM 293 CG ARG A 18 3.206 3.158 -11.232 1.00 0.00 C ATOM 294 CD ARG A 18 2.440 3.370 -12.563 1.00 0.00 C ATOM 295 NE ARG A 18 3.394 3.895 -13.593 1.00 0.00 N ATOM 296 CZ ARG A 18 3.136 5.002 -14.221 1.00 0.00 C ATOM 297 NH1 ARG A 18 2.241 4.953 -15.159 1.00 0.00 N ATOM 298 NH2 ARG A 18 3.779 6.077 -13.878 1.00 0.00 N ATOM 0 H ARG A 18 0.253 1.514 -8.611 1.00 0.00 H new ATOM 0 HA ARG A 18 1.408 4.189 -9.527 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.978 2.123 -9.327 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.030 1.426 -10.625 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.486 4.126 -10.817 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.131 2.616 -11.428 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.001 2.431 -12.899 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.618 4.071 -12.418 1.00 0.00 H new ATOM 0 HE ARG A 18 4.250 3.380 -13.802 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.775 4.071 -15.374 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.003 5.796 -15.681 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.470 6.041 -13.129 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.593 6.958 -14.358 1.00 0.00 H new HETATM 312 N NH2 A 19 -1.124 3.826 -10.459 1.00 0.00 N TER 315 NH2 A 19