USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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+ -91:sc= 1.17 (180deg=-0.412) 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 -0.437 0.413 -0.698 1.00 0.00 N HETATM 2 CA PCA A 1 -1.309 0.153 0.448 1.00 0.00 C HETATM 3 CB PCA A 1 -0.464 -0.761 1.356 1.00 0.00 C HETATM 4 CG PCA A 1 0.958 -0.427 0.886 1.00 0.00 C HETATM 5 CD PCA A 1 0.733 -0.144 -0.595 1.00 0.00 C HETATM 6 OE PCA A 1 1.647 0.034 -1.373 1.00 0.00 O HETATM 7 C PCA A 1 -1.612 1.493 1.081 1.00 0.00 C HETATM 8 O PCA A 1 -0.908 2.471 0.916 1.00 0.00 O HETATM 0 H2 PCA A 1 -1.016 0.553 -1.550 1.00 0.00 H new HETATM 0 HA PCA A 1 -2.263 -0.322 0.221 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.610 -0.538 2.413 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.705 -1.815 1.216 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.371 0.435 1.410 1.00 0.00 H new HETATM 0 HG3 PCA A 1 1.647 -1.256 1.045 1.00 0.00 H new ATOM 15 N CYS A 2 -2.690 1.461 1.786 1.00 0.00 N ATOM 16 CA CYS A 2 -3.156 2.676 2.488 1.00 0.00 C ATOM 17 C CYS A 2 -2.516 2.815 3.866 1.00 0.00 C ATOM 18 O CYS A 2 -2.422 1.877 4.633 1.00 0.00 O ATOM 19 CB CYS A 2 -4.662 2.597 2.588 1.00 0.00 C ATOM 20 SG CYS A 2 -5.606 2.479 1.047 1.00 0.00 S ATOM 0 H CYS A 2 -3.278 0.637 1.910 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.859 3.563 1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.912 1.731 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.009 3.479 3.126 1.00 0.00 H new ATOM 25 N ARG A 3 -2.091 4.027 4.097 1.00 0.00 N ATOM 26 CA ARG A 3 -1.423 4.450 5.350 1.00 0.00 C ATOM 27 C ARG A 3 -1.977 5.864 5.601 1.00 0.00 C ATOM 28 O ARG A 3 -2.541 6.478 4.710 1.00 0.00 O ATOM 29 CB ARG A 3 0.097 4.464 5.074 1.00 0.00 C ATOM 30 CG ARG A 3 0.958 4.047 6.293 1.00 0.00 C ATOM 31 CD ARG A 3 1.956 5.169 6.677 1.00 0.00 C ATOM 32 NE ARG A 3 1.276 6.069 7.665 1.00 0.00 N ATOM 33 CZ ARG A 3 1.559 6.024 8.942 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.058 4.925 9.441 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.320 7.092 9.644 1.00 0.00 N ATOM 0 H ARG A 3 -2.190 4.783 3.420 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.596 3.807 6.213 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.312 3.793 4.243 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.390 5.465 4.759 1.00 0.00 H new ATOM 0 HG2 ARG A 3 0.311 3.825 7.141 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.504 3.133 6.061 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.862 4.743 7.109 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.258 5.731 5.793 1.00 0.00 H new ATOM 0 HE ARG A 3 0.576 6.733 7.334 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.221 4.119 8.838 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.284 4.873 10.434 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.927 7.920 9.196 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.525 7.102 10.643 1.00 0.00 H new ATOM 49 N ARG A 4 -1.806 6.372 6.791 1.00 0.00 N ATOM 50 CA ARG A 4 -2.323 7.745 7.080 1.00 0.00 C ATOM 51 C ARG A 4 -1.134 8.681 7.260 1.00 0.00 C ATOM 52 O ARG A 4 -0.118 8.268 7.782 1.00 0.00 O ATOM 53 CB ARG A 4 -3.170 7.706 8.364 1.00 0.00 C ATOM 54 CG ARG A 4 -3.582 9.159 8.668 1.00 0.00 C ATOM 55 CD ARG A 4 -4.660 9.259 9.740 1.00 0.00 C ATOM 56 NE ARG A 4 -5.894 8.684 9.131 1.00 0.00 N ATOM 57 CZ ARG A 4 -6.909 9.446 8.887 1.00 0.00 C ATOM 58 NH1 ARG A 4 -6.753 10.312 7.929 1.00 0.00 N ATOM 59 NH2 ARG A 4 -7.984 9.287 9.608 1.00 0.00 N ATOM 0 H ARG A 4 -1.338 5.905 7.568 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.945 8.101 6.259 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.048 7.075 8.229 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.599 7.285 9.191 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.705 9.720 8.989 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.943 9.628 7.753 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.373 8.708 10.636 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.818 10.295 10.040 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.937 7.690 8.907 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.869 10.358 7.422 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.515 10.945 7.684 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.007 8.577 10.340 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.802 9.873 9.440 1.00 0.00 H new ATOM 73 N LEU A 5 -1.281 9.907 6.836 1.00 0.00 N ATOM 74 CA LEU A 5 -0.182 10.903 6.963 1.00 0.00 C ATOM 75 C LEU A 5 -0.846 12.240 7.331 1.00 0.00 C ATOM 76 O LEU A 5 -1.979 12.458 6.941 1.00 0.00 O ATOM 77 CB LEU A 5 0.536 10.880 5.587 1.00 0.00 C ATOM 78 CG LEU A 5 0.934 12.275 5.072 1.00 0.00 C ATOM 79 CD1 LEU A 5 2.086 12.881 5.840 1.00 0.00 C ATOM 80 CD2 LEU A 5 1.350 12.139 3.630 1.00 0.00 C ATOM 0 H LEU A 5 -2.131 10.265 6.400 1.00 0.00 H new ATOM 0 HA LEU A 5 0.563 10.707 7.734 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.431 10.262 5.665 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.117 10.405 4.855 1.00 0.00 H new ATOM 0 HG LEU A 5 0.074 12.932 5.198 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.320 13.864 5.430 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.810 12.982 6.890 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.960 12.235 5.755 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.637 13.116 3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.197 11.456 3.558 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.517 11.747 3.047 1.00 0.00 H new ATOM 92 N CYS A 6 -0.163 13.098 8.046 1.00 0.00 N ATOM 93 CA CYS A 6 -0.776 14.398 8.415 1.00 0.00 C ATOM 94 C CYS A 6 0.079 15.497 7.858 1.00 0.00 C ATOM 95 O CYS A 6 1.281 15.344 7.777 1.00 0.00 O ATOM 96 CB CYS A 6 -0.876 14.426 9.938 1.00 0.00 C ATOM 97 SG CYS A 6 -2.027 13.213 10.651 1.00 0.00 S ATOM 0 H CYS A 6 0.787 12.951 8.386 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.776 14.534 8.003 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.116 14.254 10.356 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.184 15.424 10.249 1.00 0.00 H new ATOM 102 N TYR A 7 -0.533 16.597 7.503 1.00 0.00 N ATOM 103 CA TYR A 7 0.276 17.699 6.936 1.00 0.00 C ATOM 104 C TYR A 7 0.470 18.628 8.126 1.00 0.00 C ATOM 105 O TYR A 7 0.028 19.758 8.137 1.00 0.00 O ATOM 106 CB TYR A 7 -0.542 18.334 5.787 1.00 0.00 C ATOM 107 CG TYR A 7 0.373 18.699 4.619 1.00 0.00 C ATOM 108 CD1 TYR A 7 1.023 17.703 3.915 1.00 0.00 C ATOM 109 CD2 TYR A 7 0.556 20.013 4.248 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.842 18.022 2.855 1.00 0.00 C ATOM 111 CE2 TYR A 7 1.375 20.329 3.187 1.00 0.00 C ATOM 112 CZ TYR A 7 2.022 19.334 2.485 1.00 0.00 C ATOM 113 OH TYR A 7 2.841 19.636 1.420 1.00 0.00 O ATOM 0 H TYR A 7 -1.535 16.772 7.581 1.00 0.00 H new ATOM 0 HA TYR A 7 1.238 17.419 6.508 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.310 17.638 5.451 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.055 19.226 6.147 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.888 16.669 4.198 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.054 20.800 4.792 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.346 17.237 2.311 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.511 21.362 2.903 1.00 0.00 H new ATOM 0 HH TYR A 7 2.861 20.607 1.287 1.00 0.00 H new ATOM 123 N LYS A 8 1.142 18.076 9.106 1.00 0.00 N ATOM 124 CA LYS A 8 1.474 18.755 10.405 1.00 0.00 C ATOM 125 C LYS A 8 0.385 19.651 11.029 1.00 0.00 C ATOM 126 O LYS A 8 0.648 20.358 11.981 1.00 0.00 O ATOM 127 CB LYS A 8 2.758 19.566 10.157 1.00 0.00 C ATOM 128 CG LYS A 8 3.943 18.595 9.866 1.00 0.00 C ATOM 129 CD LYS A 8 4.980 18.618 11.025 1.00 0.00 C ATOM 130 CE LYS A 8 4.326 18.152 12.349 1.00 0.00 C ATOM 131 NZ LYS A 8 5.327 18.206 13.467 1.00 0.00 N ATOM 0 H LYS A 8 1.497 17.121 9.055 1.00 0.00 H new ATOM 0 HA LYS A 8 1.585 17.967 11.150 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.615 20.244 9.315 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.985 20.182 11.027 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.563 17.582 9.733 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.429 18.878 8.933 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.821 17.970 10.781 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.378 19.626 11.144 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.472 18.787 12.585 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.947 17.136 12.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.878 17.891 14.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.129 17.582 13.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.668 19.182 13.581 1.00 0.00 H new ATOM 145 N GLN A 9 -0.789 19.585 10.481 1.00 0.00 N ATOM 146 CA GLN A 9 -1.949 20.369 10.950 1.00 0.00 C ATOM 147 C GLN A 9 -3.165 19.471 10.752 1.00 0.00 C ATOM 148 O GLN A 9 -3.949 19.232 11.645 1.00 0.00 O ATOM 149 CB GLN A 9 -2.030 21.662 10.101 1.00 0.00 C ATOM 150 CG GLN A 9 -3.242 22.508 10.534 1.00 0.00 C ATOM 151 CD GLN A 9 -3.247 23.825 9.750 1.00 0.00 C ATOM 152 OE1 GLN A 9 -2.325 24.609 9.817 1.00 0.00 O ATOM 153 NE2 GLN A 9 -4.256 24.123 8.988 1.00 0.00 N ATOM 0 H GLN A 9 -0.998 18.985 9.683 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.881 20.669 11.996 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.113 22.240 10.218 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.114 21.407 9.045 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.166 21.960 10.352 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.196 22.709 11.604 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.045 23.481 8.913 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.259 24.999 8.465 1.00 0.00 H new ATOM 162 N ARG A 10 -3.261 19.003 9.539 1.00 0.00 N ATOM 163 CA ARG A 10 -4.338 18.117 9.078 1.00 0.00 C ATOM 164 C ARG A 10 -3.823 16.705 8.839 1.00 0.00 C ATOM 165 O ARG A 10 -2.646 16.466 8.967 1.00 0.00 O ATOM 166 CB ARG A 10 -4.805 18.686 7.817 1.00 0.00 C ATOM 167 CG ARG A 10 -3.665 18.655 6.783 1.00 0.00 C ATOM 168 CD ARG A 10 -4.203 18.532 5.383 1.00 0.00 C ATOM 169 NE ARG A 10 -4.998 17.259 5.317 1.00 0.00 N ATOM 170 CZ ARG A 10 -6.043 17.186 4.553 1.00 0.00 C ATOM 171 NH1 ARG A 10 -5.926 17.736 3.381 1.00 0.00 N ATOM 172 NH2 ARG A 10 -7.110 16.576 4.981 1.00 0.00 N ATOM 0 H ARG A 10 -2.582 19.223 8.810 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.131 18.048 9.823 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.661 18.122 7.447 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.142 19.711 7.971 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.069 19.564 6.868 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.001 17.817 6.995 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.830 19.389 5.136 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.388 18.514 4.659 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.716 16.452 5.873 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.051 18.188 3.115 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.709 17.716 2.728 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.120 16.159 5.912 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.936 16.515 4.386 1.00 0.00 H new ATOM 186 N CYS A 11 -4.733 15.853 8.471 1.00 0.00 N ATOM 187 CA CYS A 11 -4.472 14.435 8.175 1.00 0.00 C ATOM 188 C CYS A 11 -5.239 14.004 6.926 1.00 0.00 C ATOM 189 O CYS A 11 -6.324 14.499 6.659 1.00 0.00 O ATOM 190 CB CYS A 11 -4.858 13.670 9.407 1.00 0.00 C ATOM 191 SG CYS A 11 -3.851 14.068 10.866 1.00 0.00 S ATOM 0 H CYS A 11 -5.713 16.112 8.359 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.424 14.243 7.946 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.905 13.871 9.634 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.776 12.603 9.201 1.00 0.00 H new ATOM 196 N VAL A 12 -4.598 13.117 6.212 1.00 0.00 N ATOM 197 CA VAL A 12 -5.096 12.513 4.954 1.00 0.00 C ATOM 198 C VAL A 12 -4.682 11.051 4.944 1.00 0.00 C ATOM 199 O VAL A 12 -4.003 10.580 5.836 1.00 0.00 O ATOM 200 CB VAL A 12 -4.458 13.191 3.714 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.391 14.231 3.149 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.120 13.800 4.062 1.00 0.00 C ATOM 0 H VAL A 12 -3.678 12.767 6.480 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.178 12.637 4.909 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.290 12.429 2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.930 14.699 2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.327 13.758 2.853 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.591 14.990 3.906 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.692 14.269 3.176 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.253 14.550 4.842 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.447 13.020 4.420 1.00 0.00 H new ATOM 212 N THR A 13 -5.110 10.399 3.906 1.00 0.00 N ATOM 213 CA THR A 13 -4.806 8.971 3.712 1.00 0.00 C ATOM 214 C THR A 13 -4.004 8.921 2.411 1.00 0.00 C ATOM 215 O THR A 13 -4.250 9.695 1.505 1.00 0.00 O ATOM 216 CB THR A 13 -6.115 8.227 3.569 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.843 8.554 4.749 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.881 6.739 3.632 1.00 0.00 C ATOM 0 H THR A 13 -5.675 10.814 3.165 1.00 0.00 H new ATOM 0 HA THR A 13 -4.252 8.521 4.536 1.00 0.00 H new ATOM 0 HB THR A 13 -6.610 8.485 2.633 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.714 8.106 4.730 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.832 6.216 3.528 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.213 6.441 2.824 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.429 6.482 4.590 1.00 0.00 H new ATOM 226 N TYR A 14 -3.070 8.020 2.372 1.00 0.00 N ATOM 227 CA TYR A 14 -2.200 7.823 1.195 1.00 0.00 C ATOM 228 C TYR A 14 -2.401 6.344 0.901 1.00 0.00 C ATOM 229 O TYR A 14 -2.238 5.568 1.819 1.00 0.00 O ATOM 230 CB TYR A 14 -0.764 8.131 1.614 1.00 0.00 C ATOM 231 CG TYR A 14 -0.259 9.490 1.085 1.00 0.00 C ATOM 232 CD1 TYR A 14 -0.957 10.663 1.308 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.925 9.556 0.381 1.00 0.00 C ATOM 234 CE1 TYR A 14 -0.476 11.875 0.838 1.00 0.00 C ATOM 235 CE2 TYR A 14 1.403 10.767 -0.087 1.00 0.00 C ATOM 236 CZ TYR A 14 0.708 11.942 0.134 1.00 0.00 C ATOM 237 OH TYR A 14 1.171 13.159 -0.335 1.00 0.00 O ATOM 0 H TYR A 14 -2.869 7.386 3.145 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.416 8.450 0.330 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.700 8.124 2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.108 7.340 1.251 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.888 10.634 1.855 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.485 8.652 0.193 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.036 12.779 1.026 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.334 10.795 -0.634 1.00 0.00 H new ATOM 0 HH TYR A 14 2.019 13.026 -0.808 1.00 0.00 H new ATOM 247 N CYS A 15 -2.747 5.997 -0.305 1.00 0.00 N ATOM 248 CA CYS A 15 -2.957 4.569 -0.671 1.00 0.00 C ATOM 249 C CYS A 15 -2.055 4.334 -1.858 1.00 0.00 C ATOM 250 O CYS A 15 -2.354 4.793 -2.945 1.00 0.00 O ATOM 251 CB CYS A 15 -4.428 4.319 -1.048 1.00 0.00 C ATOM 252 SG CYS A 15 -5.647 4.355 0.293 1.00 0.00 S ATOM 0 H CYS A 15 -2.896 6.656 -1.069 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.729 3.895 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.718 5.065 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.491 3.346 -1.535 1.00 0.00 H new ATOM 257 N ARG A 16 -0.970 3.642 -1.634 1.00 0.00 N ATOM 258 CA ARG A 16 -0.069 3.400 -2.790 1.00 0.00 C ATOM 259 C ARG A 16 -0.625 2.238 -3.606 1.00 0.00 C ATOM 260 O ARG A 16 -1.313 1.356 -3.130 1.00 0.00 O ATOM 261 CB ARG A 16 1.365 3.064 -2.296 1.00 0.00 C ATOM 262 CG ARG A 16 2.253 2.606 -3.506 1.00 0.00 C ATOM 263 CD ARG A 16 3.752 2.620 -3.185 1.00 0.00 C ATOM 264 NE ARG A 16 4.207 4.049 -3.193 1.00 0.00 N ATOM 265 CZ ARG A 16 5.076 4.449 -4.076 1.00 0.00 C ATOM 266 NH1 ARG A 16 6.331 4.232 -3.827 1.00 0.00 N ATOM 267 NH2 ARG A 16 4.640 5.036 -5.151 1.00 0.00 N ATOM 0 H ARG A 16 -0.679 3.249 -0.739 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.016 4.297 -3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.809 3.938 -1.818 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.325 2.276 -1.544 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.960 1.600 -3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.063 3.259 -4.358 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.939 2.165 -2.213 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.306 2.038 -3.921 1.00 0.00 H new ATOM 0 HE ARG A 16 3.836 4.707 -2.507 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.606 3.763 -2.964 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.042 4.530 -4.494 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.638 5.173 -5.287 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.300 5.359 -5.859 1.00 0.00 H new ATOM 281 N GLY A 17 -0.256 2.326 -4.845 1.00 0.00 N ATOM 282 CA GLY A 17 -0.628 1.361 -5.903 1.00 0.00 C ATOM 283 C GLY A 17 -0.990 2.309 -7.042 1.00 0.00 C ATOM 284 O GLY A 17 -0.656 3.480 -6.972 1.00 0.00 O ATOM 0 H GLY A 17 0.332 3.086 -5.188 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.196 0.697 -6.164 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.466 0.729 -5.609 1.00 0.00 H new ATOM 288 N ARG A 18 -1.650 1.825 -8.053 1.00 0.00 N ATOM 289 CA ARG A 18 -2.021 2.729 -9.189 1.00 0.00 C ATOM 290 C ARG A 18 -3.514 3.018 -9.001 1.00 0.00 C ATOM 291 O ARG A 18 -4.372 2.662 -9.779 1.00 0.00 O ATOM 292 CB ARG A 18 -1.724 1.986 -10.524 1.00 0.00 C ATOM 293 CG ARG A 18 -1.639 2.974 -11.732 1.00 0.00 C ATOM 294 CD ARG A 18 -3.000 3.660 -12.006 1.00 0.00 C ATOM 295 NE ARG A 18 -2.901 4.437 -13.285 1.00 0.00 N ATOM 296 CZ ARG A 18 -3.183 5.706 -13.311 1.00 0.00 C ATOM 297 NH1 ARG A 18 -4.436 6.040 -13.254 1.00 0.00 N ATOM 298 NH2 ARG A 18 -2.204 6.557 -13.392 1.00 0.00 N ATOM 0 H ARG A 18 -1.949 0.854 -8.148 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.460 3.663 -9.213 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.785 1.440 -10.435 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.505 1.249 -10.711 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.883 3.733 -11.529 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.318 2.434 -12.622 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.791 2.914 -12.078 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.261 4.323 -11.181 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.610 3.966 -14.142 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.154 5.318 -13.192 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.703 7.024 -13.272 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.241 6.224 -13.434 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.399 7.558 -13.414 1.00 0.00 H new HETATM 312 N NH2 A 19 -3.863 3.677 -7.941 1.00 0.00 N TER 315 NH2 A 19