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=-0.47) 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 0.131 -0.170 -0.307 1.00 0.00 N HETATM 2 CA PCA A 1 -0.614 -0.180 0.955 1.00 0.00 C HETATM 3 CB PCA A 1 0.449 -0.603 1.981 1.00 0.00 C HETATM 4 CG PCA A 1 1.721 -0.050 1.338 1.00 0.00 C HETATM 5 CD PCA A 1 1.421 -0.281 -0.136 1.00 0.00 C HETATM 6 OE PCA A 1 2.257 -0.122 -1.002 1.00 0.00 O HETATM 7 C PCA A 1 -1.103 1.219 1.245 1.00 0.00 C HETATM 8 O PCA A 1 -0.569 2.206 0.773 1.00 0.00 O HETATM 0 H2 PCA A 1 0.473 -1.130 -0.516 1.00 0.00 H new HETATM 0 HA PCA A 1 -1.486 -0.835 0.956 1.00 0.00 H new HETATM 0 HB2 PCA A 1 0.265 -0.172 2.965 1.00 0.00 H new HETATM 0 HB3 PCA A 1 0.490 -1.685 2.109 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.875 1.004 1.568 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.614 -0.582 1.666 1.00 0.00 H new ATOM 15 N CYS A 2 -2.127 1.222 2.026 1.00 0.00 N ATOM 16 CA CYS A 2 -2.775 2.477 2.458 1.00 0.00 C ATOM 17 C CYS A 2 -2.368 2.750 3.909 1.00 0.00 C ATOM 18 O CYS A 2 -2.364 1.866 4.747 1.00 0.00 O ATOM 19 CB CYS A 2 -4.279 2.302 2.334 1.00 0.00 C ATOM 20 SG CYS A 2 -5.000 2.005 0.698 1.00 0.00 S ATOM 0 H CYS A 2 -2.560 0.377 2.398 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.468 3.322 1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.567 1.469 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.749 3.197 2.743 1.00 0.00 H new ATOM 25 N ARG A 3 -2.034 3.991 4.146 1.00 0.00 N ATOM 26 CA ARG A 3 -1.608 4.446 5.494 1.00 0.00 C ATOM 27 C ARG A 3 -2.196 5.849 5.645 1.00 0.00 C ATOM 28 O ARG A 3 -2.497 6.502 4.660 1.00 0.00 O ATOM 29 CB ARG A 3 -0.057 4.484 5.540 1.00 0.00 C ATOM 30 CG ARG A 3 0.466 4.864 6.962 1.00 0.00 C ATOM 31 CD ARG A 3 1.600 5.897 6.849 1.00 0.00 C ATOM 32 NE ARG A 3 2.841 5.209 6.365 1.00 0.00 N ATOM 33 CZ ARG A 3 3.904 5.278 7.106 1.00 0.00 C ATOM 34 NH1 ARG A 3 4.613 6.359 7.003 1.00 0.00 N ATOM 35 NH2 ARG A 3 4.175 4.283 7.893 1.00 0.00 N ATOM 0 H ARG A 3 -2.040 4.725 3.438 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.946 3.791 6.297 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.340 3.510 5.254 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.312 5.206 4.811 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.349 5.271 7.561 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.825 3.973 7.476 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.317 6.692 6.159 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.782 6.364 7.817 1.00 0.00 H new ATOM 0 HE ARG A 3 2.849 4.702 5.480 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.324 7.099 6.364 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.459 6.469 7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.558 3.471 7.919 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.005 4.313 8.486 1.00 0.00 H new ATOM 49 N ARG A 4 -2.327 6.275 6.871 1.00 0.00 N ATOM 50 CA ARG A 4 -2.881 7.626 7.141 1.00 0.00 C ATOM 51 C ARG A 4 -1.667 8.502 7.484 1.00 0.00 C ATOM 52 O ARG A 4 -0.669 8.029 7.998 1.00 0.00 O ATOM 53 CB ARG A 4 -3.863 7.574 8.350 1.00 0.00 C ATOM 54 CG ARG A 4 -4.415 9.004 8.583 1.00 0.00 C ATOM 55 CD ARG A 4 -5.221 9.135 9.906 1.00 0.00 C ATOM 56 NE ARG A 4 -6.653 8.799 9.630 1.00 0.00 N ATOM 57 CZ ARG A 4 -7.586 9.653 9.931 1.00 0.00 C ATOM 58 NH1 ARG A 4 -7.609 10.762 9.257 1.00 0.00 N ATOM 59 NH2 ARG A 4 -8.424 9.349 10.877 1.00 0.00 N ATOM 0 H ARG A 4 -2.072 5.740 7.701 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.438 8.015 6.288 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.678 6.879 8.149 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.350 7.214 9.242 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.585 9.710 8.598 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.055 9.282 7.745 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.815 8.465 10.664 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.140 10.148 10.299 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.896 7.903 9.207 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.915 10.931 8.529 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.321 11.465 9.455 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.341 8.457 11.365 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.165 10.002 11.132 1.00 0.00 H new ATOM 73 N LEU A 5 -1.826 9.756 7.168 1.00 0.00 N ATOM 74 CA LEU A 5 -0.789 10.801 7.407 1.00 0.00 C ATOM 75 C LEU A 5 -1.490 12.140 7.603 1.00 0.00 C ATOM 76 O LEU A 5 -2.662 12.238 7.303 1.00 0.00 O ATOM 77 CB LEU A 5 0.166 10.913 6.200 1.00 0.00 C ATOM 78 CG LEU A 5 -0.534 11.169 4.857 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.512 11.559 3.841 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.291 9.964 4.354 1.00 0.00 C ATOM 0 H LEU A 5 -2.675 10.116 6.732 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.208 10.530 8.288 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.874 11.721 6.386 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.745 9.993 6.124 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.263 11.965 5.006 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.034 11.745 2.879 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.023 12.463 4.173 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.236 10.751 3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.765 10.203 3.402 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.600 9.132 4.216 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.055 9.685 5.080 1.00 0.00 H new ATOM 92 N CYS A 6 -0.798 13.138 8.082 1.00 0.00 N ATOM 93 CA CYS A 6 -1.456 14.455 8.275 1.00 0.00 C ATOM 94 C CYS A 6 -0.580 15.521 7.632 1.00 0.00 C ATOM 95 O CYS A 6 0.627 15.386 7.635 1.00 0.00 O ATOM 96 CB CYS A 6 -1.628 14.644 9.783 1.00 0.00 C ATOM 97 SG CYS A 6 -2.685 13.421 10.619 1.00 0.00 S ATOM 0 H CYS A 6 0.187 13.096 8.345 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.437 14.523 7.805 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.642 14.622 10.248 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.042 15.636 9.961 1.00 0.00 H new ATOM 102 N TYR A 7 -1.181 16.553 7.100 1.00 0.00 N ATOM 103 CA TYR A 7 -0.394 17.629 6.452 1.00 0.00 C ATOM 104 C TYR A 7 -0.537 18.852 7.366 1.00 0.00 C ATOM 105 O TYR A 7 -1.498 19.600 7.281 1.00 0.00 O ATOM 106 CB TYR A 7 -0.973 17.893 5.027 1.00 0.00 C ATOM 107 CG TYR A 7 0.173 17.871 3.996 1.00 0.00 C ATOM 108 CD1 TYR A 7 0.875 16.702 3.761 1.00 0.00 C ATOM 109 CD2 TYR A 7 0.525 19.007 3.290 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.904 16.670 2.841 1.00 0.00 C ATOM 111 CE2 TYR A 7 1.556 18.971 2.370 1.00 0.00 C ATOM 112 CZ TYR A 7 2.252 17.803 2.139 1.00 0.00 C ATOM 113 OH TYR A 7 3.282 17.778 1.222 1.00 0.00 O ATOM 0 H TYR A 7 -2.191 16.692 7.090 1.00 0.00 H new ATOM 0 HA TYR A 7 0.658 17.374 6.325 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.715 17.135 4.778 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.481 18.857 5.002 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.615 15.805 4.303 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.010 19.930 3.459 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.441 15.749 2.670 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.819 19.866 1.827 1.00 0.00 H new ATOM 0 HH TYR A 7 3.386 18.667 0.822 1.00 0.00 H new ATOM 123 N LYS A 8 0.448 18.984 8.219 1.00 0.00 N ATOM 124 CA LYS A 8 0.584 20.069 9.235 1.00 0.00 C ATOM 125 C LYS A 8 -0.458 19.937 10.336 1.00 0.00 C ATOM 126 O LYS A 8 -0.129 19.754 11.488 1.00 0.00 O ATOM 127 CB LYS A 8 0.502 21.448 8.489 1.00 0.00 C ATOM 128 CG LYS A 8 1.369 21.327 7.180 1.00 0.00 C ATOM 129 CD LYS A 8 2.327 22.518 6.945 1.00 0.00 C ATOM 130 CE LYS A 8 3.525 22.399 7.924 1.00 0.00 C ATOM 131 NZ LYS A 8 4.630 23.328 7.510 1.00 0.00 N ATOM 0 H LYS A 8 1.225 18.324 8.249 1.00 0.00 H new ATOM 0 HA LYS A 8 1.548 19.994 9.738 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.532 21.691 8.244 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.876 22.251 9.124 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.954 20.408 7.228 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.702 21.236 6.323 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.681 22.519 5.914 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.803 23.461 7.103 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.201 22.637 8.937 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.890 21.372 7.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.426 23.238 8.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.949 23.082 6.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.281 24.308 7.518 1.00 0.00 H new ATOM 145 N GLN A 9 -1.680 20.038 9.935 1.00 0.00 N ATOM 146 CA GLN A 9 -2.834 19.928 10.866 1.00 0.00 C ATOM 147 C GLN A 9 -4.002 19.099 10.326 1.00 0.00 C ATOM 148 O GLN A 9 -4.900 18.766 11.071 1.00 0.00 O ATOM 149 CB GLN A 9 -3.327 21.354 11.235 1.00 0.00 C ATOM 150 CG GLN A 9 -2.367 21.934 12.307 1.00 0.00 C ATOM 151 CD GLN A 9 -2.908 23.257 12.860 1.00 0.00 C ATOM 152 OE1 GLN A 9 -4.084 23.403 13.109 1.00 0.00 O ATOM 153 NE2 GLN A 9 -2.101 24.251 13.079 1.00 0.00 N ATOM 0 H GLN A 9 -1.943 20.199 8.963 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.473 19.394 11.745 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.341 21.992 10.352 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.347 21.317 11.618 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.245 21.217 13.119 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -1.381 22.093 11.871 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.106 24.154 12.878 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.463 25.129 13.452 1.00 0.00 H new ATOM 162 N ARG A 10 -3.991 18.775 9.061 1.00 0.00 N ATOM 163 CA ARG A 10 -5.091 17.980 8.486 1.00 0.00 C ATOM 164 C ARG A 10 -4.604 16.557 8.353 1.00 0.00 C ATOM 165 O ARG A 10 -3.416 16.356 8.317 1.00 0.00 O ATOM 166 CB ARG A 10 -5.380 18.572 7.157 1.00 0.00 C ATOM 167 CG ARG A 10 -4.288 18.243 6.096 1.00 0.00 C ATOM 168 CD ARG A 10 -4.216 19.353 5.051 1.00 0.00 C ATOM 169 NE ARG A 10 -3.618 20.535 5.745 1.00 0.00 N ATOM 170 CZ ARG A 10 -4.159 21.705 5.632 1.00 0.00 C ATOM 171 NH1 ARG A 10 -5.068 22.054 6.489 1.00 0.00 N ATOM 172 NH2 ARG A 10 -3.745 22.450 4.655 1.00 0.00 N ATOM 0 H ARG A 10 -3.256 19.034 8.403 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.993 17.984 9.099 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.344 18.206 6.804 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.467 19.654 7.258 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.320 18.129 6.583 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.515 17.293 5.613 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.605 19.049 4.201 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.207 19.589 4.663 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.778 20.418 6.311 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.342 21.411 7.232 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.509 22.971 6.420 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.025 22.105 4.020 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.139 23.381 4.521 1.00 0.00 H new ATOM 186 N CYS A 11 -5.502 15.633 8.266 1.00 0.00 N ATOM 187 CA CYS A 11 -5.151 14.210 8.128 1.00 0.00 C ATOM 188 C CYS A 11 -5.862 13.647 6.924 1.00 0.00 C ATOM 189 O CYS A 11 -7.031 13.892 6.702 1.00 0.00 O ATOM 190 CB CYS A 11 -5.530 13.533 9.399 1.00 0.00 C ATOM 191 SG CYS A 11 -4.572 14.134 10.817 1.00 0.00 S ATOM 0 H CYS A 11 -6.505 15.816 8.286 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.084 14.057 7.964 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.592 13.691 9.589 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.381 12.458 9.293 1.00 0.00 H new ATOM 196 N VAL A 12 -5.083 12.903 6.200 1.00 0.00 N ATOM 197 CA VAL A 12 -5.474 12.221 4.957 1.00 0.00 C ATOM 198 C VAL A 12 -4.945 10.796 4.919 1.00 0.00 C ATOM 199 O VAL A 12 -4.282 10.338 5.829 1.00 0.00 O ATOM 200 CB VAL A 12 -4.894 13.018 3.778 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.832 14.151 3.449 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.509 13.523 4.124 1.00 0.00 C ATOM 0 H VAL A 12 -4.109 12.733 6.452 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.561 12.171 4.899 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.798 12.379 2.901 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.431 14.724 2.613 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.808 13.748 3.178 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.936 14.801 4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.106 14.087 3.282 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.566 14.170 5.000 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.857 12.677 4.339 1.00 0.00 H new ATOM 212 N THR A 13 -5.269 10.162 3.828 1.00 0.00 N ATOM 213 CA THR A 13 -4.851 8.770 3.574 1.00 0.00 C ATOM 214 C THR A 13 -4.096 8.753 2.235 1.00 0.00 C ATOM 215 O THR A 13 -4.431 9.489 1.323 1.00 0.00 O ATOM 216 CB THR A 13 -6.096 7.924 3.491 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.683 7.997 4.783 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.761 6.464 3.308 1.00 0.00 C ATOM 0 H THR A 13 -5.827 10.573 3.080 1.00 0.00 H new ATOM 0 HA THR A 13 -4.205 8.382 4.362 1.00 0.00 H new ATOM 0 HB THR A 13 -6.717 8.271 2.666 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.506 7.465 4.799 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.682 5.884 3.252 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.193 6.334 2.387 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.165 6.119 4.153 1.00 0.00 H new ATOM 226 N TYR A 14 -3.099 7.914 2.179 1.00 0.00 N ATOM 227 CA TYR A 14 -2.262 7.745 0.977 1.00 0.00 C ATOM 228 C TYR A 14 -2.275 6.235 0.757 1.00 0.00 C ATOM 229 O TYR A 14 -2.081 5.498 1.708 1.00 0.00 O ATOM 230 CB TYR A 14 -0.859 8.246 1.293 1.00 0.00 C ATOM 231 CG TYR A 14 -0.522 9.678 0.796 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.375 10.755 0.975 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.693 9.914 0.177 1.00 0.00 C ATOM 234 CE1 TYR A 14 -1.020 12.028 0.554 1.00 0.00 C ATOM 235 CE2 TYR A 14 1.044 11.184 -0.243 1.00 0.00 C ATOM 236 CZ TYR A 14 0.193 12.258 -0.060 1.00 0.00 C ATOM 237 OH TYR A 14 0.521 13.539 -0.468 1.00 0.00 O ATOM 0 H TYR A 14 -2.826 7.316 2.959 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.607 8.291 0.099 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.718 8.215 2.373 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.140 7.552 0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.332 10.601 1.450 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.378 9.094 0.019 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.703 12.850 0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.999 11.339 -0.722 1.00 0.00 H new ATOM 0 HH TYR A 14 1.409 13.533 -0.882 1.00 0.00 H new ATOM 247 N CYS A 15 -2.507 5.836 -0.460 1.00 0.00 N ATOM 248 CA CYS A 15 -2.534 4.398 -0.808 1.00 0.00 C ATOM 249 C CYS A 15 -1.529 4.344 -1.923 1.00 0.00 C ATOM 250 O CYS A 15 -1.712 4.968 -2.951 1.00 0.00 O ATOM 251 CB CYS A 15 -3.893 3.956 -1.331 1.00 0.00 C ATOM 252 SG CYS A 15 -5.249 3.832 -0.136 1.00 0.00 S ATOM 0 H CYS A 15 -2.683 6.465 -1.244 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.328 3.751 0.045 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.196 4.653 -2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.771 2.981 -1.804 1.00 0.00 H new ATOM 257 N ARG A 16 -0.486 3.618 -1.674 1.00 0.00 N ATOM 258 CA ARG A 16 0.564 3.501 -2.716 1.00 0.00 C ATOM 259 C ARG A 16 -0.013 2.743 -3.930 1.00 0.00 C ATOM 260 O ARG A 16 -1.017 2.063 -3.867 1.00 0.00 O ATOM 261 CB ARG A 16 1.762 2.731 -2.123 1.00 0.00 C ATOM 262 CG ARG A 16 3.018 2.902 -3.006 1.00 0.00 C ATOM 263 CD ARG A 16 4.213 2.193 -2.356 1.00 0.00 C ATOM 264 NE ARG A 16 5.410 2.480 -3.215 1.00 0.00 N ATOM 265 CZ ARG A 16 6.109 1.515 -3.731 1.00 0.00 C ATOM 266 NH1 ARG A 16 5.745 1.042 -4.884 1.00 0.00 N ATOM 267 NH2 ARG A 16 7.127 1.092 -3.050 1.00 0.00 N ATOM 0 H ARG A 16 -0.313 3.106 -0.809 1.00 0.00 H new ATOM 0 HA ARG A 16 0.894 4.488 -3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.969 3.092 -1.116 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.514 1.673 -2.038 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.835 2.489 -3.998 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.240 3.961 -3.137 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.371 2.555 -1.340 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.035 1.120 -2.288 1.00 0.00 H new ATOM 0 HE ARG A 16 5.678 3.447 -3.396 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.930 1.429 -5.359 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.275 0.284 -5.314 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.349 1.515 -2.149 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.706 0.336 -3.415 1.00 0.00 H new ATOM 281 N GLY A 17 0.682 2.900 -5.014 1.00 0.00 N ATOM 282 CA GLY A 17 0.311 2.254 -6.307 1.00 0.00 C ATOM 283 C GLY A 17 0.495 3.255 -7.442 1.00 0.00 C ATOM 284 O GLY A 17 1.591 3.363 -7.954 1.00 0.00 O ATOM 0 H GLY A 17 1.526 3.471 -5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.932 1.374 -6.478 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.723 1.912 -6.272 1.00 0.00 H new ATOM 288 N ARG A 18 -0.545 3.957 -7.807 1.00 0.00 N ATOM 289 CA ARG A 18 -0.459 4.966 -8.915 1.00 0.00 C ATOM 290 C ARG A 18 -1.073 6.277 -8.412 1.00 0.00 C ATOM 291 O ARG A 18 -1.466 6.377 -7.271 1.00 0.00 O ATOM 292 CB ARG A 18 -1.235 4.439 -10.148 1.00 0.00 C ATOM 293 CG ARG A 18 -0.607 3.095 -10.603 1.00 0.00 C ATOM 294 CD ARG A 18 -1.250 2.591 -11.914 1.00 0.00 C ATOM 295 NE ARG A 18 -0.994 3.599 -12.995 1.00 0.00 N ATOM 296 CZ ARG A 18 -0.281 3.270 -14.030 1.00 0.00 C ATOM 297 NH1 ARG A 18 1.002 3.449 -13.954 1.00 0.00 N ATOM 298 NH2 ARG A 18 -0.896 2.786 -15.066 1.00 0.00 N ATOM 0 H ARG A 18 -1.468 3.876 -7.380 1.00 0.00 H new ATOM 0 HA ARG A 18 0.577 5.136 -9.207 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.287 4.298 -9.899 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.194 5.167 -10.958 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.466 3.223 -10.747 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.737 2.347 -9.821 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.831 1.624 -12.193 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.322 2.447 -11.778 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.379 4.540 -12.918 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.414 3.835 -13.104 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.599 3.204 -14.744 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.910 2.674 -15.051 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.365 2.518 -15.895 1.00 0.00 H new HETATM 312 N NH2 A 19 -1.186 7.303 -9.200 1.00 0.00 N TER 315 NH2 A 19