USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 143 hydrogens (0 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 Single : A 1 TYR N :NH3+ -122:sc= 1.29 (180deg=-0.0763) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.233 1.780 -2.258 1.00 0.00 N ATOM 2 CA TYR A 1 5.758 1.846 -2.066 1.00 0.00 C ATOM 3 C TYR A 1 5.367 3.106 -1.270 1.00 0.00 C ATOM 4 O TYR A 1 5.664 4.222 -1.707 1.00 0.00 O ATOM 5 CB TYR A 1 5.228 0.547 -1.394 1.00 0.00 C ATOM 6 CG TYR A 1 6.151 -0.060 -0.351 1.00 0.00 C ATOM 7 CD1 TYR A 1 6.006 0.242 0.999 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.169 -0.932 -0.719 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.847 -0.307 1.948 1.00 0.00 C ATOM 10 CE2 TYR A 1 8.012 -1.486 0.225 1.00 0.00 C ATOM 11 CZ TYR A 1 7.847 -1.170 1.556 1.00 0.00 C ATOM 12 OH TYR A 1 8.687 -1.720 2.499 1.00 0.00 O ATOM 0 H1 TYR A 1 7.450 1.745 -3.275 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.676 2.622 -1.838 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.605 0.926 -1.795 1.00 0.00 H new ATOM 0 HA TYR A 1 5.285 1.920 -3.045 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.268 0.764 -0.925 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.043 -0.196 -2.170 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.223 0.917 1.311 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.303 -1.181 -1.761 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.721 -0.061 2.992 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.796 -2.163 -0.079 1.00 0.00 H new ATOM 0 HH TYR A 1 9.335 -2.307 2.057 1.00 0.00 H new ATOM 24 N GLU A 2 4.709 2.928 -0.112 1.00 0.00 N ATOM 25 CA GLU A 2 4.273 4.048 0.729 1.00 0.00 C ATOM 26 C GLU A 2 4.496 3.719 2.217 1.00 0.00 C ATOM 27 O GLU A 2 5.245 2.791 2.545 1.00 0.00 O ATOM 28 CB GLU A 2 2.787 4.358 0.441 1.00 0.00 C ATOM 29 CG GLU A 2 2.395 5.826 0.606 1.00 0.00 C ATOM 30 CD GLU A 2 2.839 6.694 -0.560 1.00 0.00 C ATOM 31 OE1 GLU A 2 3.983 7.194 -0.526 1.00 0.00 O ATOM 32 OE2 GLU A 2 2.042 6.872 -1.505 1.00 0.00 O ATOM 0 H GLU A 2 4.467 2.010 0.262 1.00 0.00 H new ATOM 0 HA GLU A 2 4.865 4.932 0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.556 4.047 -0.578 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.169 3.755 1.106 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.313 5.897 0.713 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.833 6.212 1.527 1.00 0.00 H new ATOM 39 N THR A 3 3.847 4.483 3.106 1.00 0.00 N ATOM 40 CA THR A 3 3.968 4.289 4.553 1.00 0.00 C ATOM 41 C THR A 3 2.624 4.452 5.251 1.00 0.00 C ATOM 42 O THR A 3 2.331 3.754 6.228 1.00 0.00 O ATOM 43 CB THR A 3 4.964 5.287 5.174 1.00 0.00 C ATOM 44 OG1 THR A 3 4.830 6.573 4.553 1.00 0.00 O ATOM 45 CG2 THR A 3 6.398 4.792 5.023 1.00 0.00 C ATOM 0 H THR A 3 3.227 5.249 2.842 1.00 0.00 H new ATOM 0 HA THR A 3 4.333 3.272 4.698 1.00 0.00 H new ATOM 0 HB THR A 3 4.736 5.373 6.236 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.467 7.199 4.957 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.081 5.514 5.469 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.506 3.831 5.526 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.633 4.676 3.965 1.00 0.00 H new ATOM 53 N GLY A 4 1.820 5.381 4.733 1.00 0.00 N ATOM 54 CA GLY A 4 0.495 5.666 5.284 1.00 0.00 C ATOM 55 C GLY A 4 -0.506 4.535 5.093 1.00 0.00 C ATOM 56 O GLY A 4 -1.126 4.090 6.062 1.00 0.00 O ATOM 0 H GLY A 4 2.066 5.953 3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.592 5.877 6.349 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.103 6.569 4.815 1.00 0.00 H new ATOM 60 N CYS A 5 -0.661 4.065 3.833 1.00 0.00 N ATOM 61 CA CYS A 5 -1.599 2.974 3.479 1.00 0.00 C ATOM 62 C CYS A 5 -3.037 3.306 3.906 1.00 0.00 C ATOM 63 O CYS A 5 -3.404 3.165 5.080 1.00 0.00 O ATOM 64 CB CYS A 5 -1.135 1.630 4.076 1.00 0.00 C ATOM 65 SG CYS A 5 0.530 1.121 3.533 1.00 0.00 S ATOM 0 H CYS A 5 -0.141 4.430 3.035 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.597 2.877 2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.146 1.703 5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.850 0.854 3.801 1.00 0.00 H new ATOM 70 N LYS A 6 -3.835 3.766 2.934 1.00 0.00 N ATOM 71 CA LYS A 6 -5.233 4.151 3.168 1.00 0.00 C ATOM 72 C LYS A 6 -6.164 2.925 3.266 1.00 0.00 C ATOM 73 O LYS A 6 -6.487 2.478 4.370 1.00 0.00 O ATOM 74 CB LYS A 6 -5.693 5.120 2.063 1.00 0.00 C ATOM 75 CG LYS A 6 -6.759 6.112 2.511 1.00 0.00 C ATOM 76 CD LYS A 6 -7.169 7.038 1.377 1.00 0.00 C ATOM 77 CE LYS A 6 -8.235 8.025 1.823 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.646 8.936 0.719 1.00 0.00 N ATOM 0 H LYS A 6 -3.532 3.882 1.967 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.292 4.658 4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.828 5.673 1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.080 4.541 1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.632 5.570 2.874 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.381 6.702 3.346 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.296 7.582 1.016 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.545 6.448 0.541 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.106 7.479 2.186 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.857 8.615 2.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.374 9.593 1.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.821 9.476 0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.031 8.376 -0.068 1.00 0.00 H new ATOM 92 N ARG A 7 -6.580 2.400 2.113 1.00 0.00 N ATOM 93 CA ARG A 7 -7.467 1.238 2.049 1.00 0.00 C ATOM 94 C ARG A 7 -6.736 0.048 1.402 1.00 0.00 C ATOM 95 O ARG A 7 -5.930 -0.612 2.065 1.00 0.00 O ATOM 96 CB ARG A 7 -8.770 1.616 1.305 1.00 0.00 C ATOM 97 CG ARG A 7 -9.776 0.474 1.173 1.00 0.00 C ATOM 98 CD ARG A 7 -11.189 0.982 0.915 1.00 0.00 C ATOM 99 NE ARG A 7 -11.795 1.578 2.113 1.00 0.00 N ATOM 100 CZ ARG A 7 -13.042 2.067 2.175 1.00 0.00 C ATOM 101 NH1 ARG A 7 -13.845 2.043 1.113 1.00 0.00 N ATOM 102 NH2 ARG A 7 -13.487 2.583 3.313 1.00 0.00 N ATOM 0 H ARG A 7 -6.313 2.767 1.200 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.747 0.927 3.055 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.246 2.444 1.830 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.514 1.975 0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.473 -0.183 0.358 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.767 -0.124 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.166 1.723 0.116 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -11.811 0.157 0.568 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.226 1.623 2.959 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.515 1.648 0.233 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -14.790 2.420 1.180 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.882 2.606 4.134 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -14.434 2.957 3.367 1.00 0.00 H new ATOM 116 N CYS A 8 -7.034 -0.230 0.123 1.00 0.00 N ATOM 117 CA CYS A 8 -6.391 -1.316 -0.606 1.00 0.00 C ATOM 118 C CYS A 8 -6.156 -0.932 -2.060 1.00 0.00 C ATOM 119 O CYS A 8 -7.105 -0.746 -2.833 1.00 0.00 O ATOM 120 CB CYS A 8 -7.187 -2.621 -0.525 1.00 0.00 C ATOM 121 SG CYS A 8 -6.243 -4.070 -1.098 1.00 0.00 S ATOM 0 H CYS A 8 -7.721 0.290 -0.423 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.428 -1.489 -0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.502 -2.784 0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.093 -2.525 -1.124 1.00 0.00 H new ATOM 126 N CYS A 9 -4.876 -0.802 -2.413 1.00 0.00 N ATOM 127 CA CYS A 9 -4.474 -0.429 -3.762 1.00 0.00 C ATOM 128 C CYS A 9 -3.598 -1.494 -4.399 1.00 0.00 C ATOM 129 O CYS A 9 -3.869 -1.945 -5.515 1.00 0.00 O ATOM 130 CB CYS A 9 -3.746 0.921 -3.739 1.00 0.00 C ATOM 131 SG CYS A 9 -4.880 2.350 -3.866 1.00 0.00 S ATOM 0 H CYS A 9 -4.096 -0.952 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.375 -0.339 -4.369 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.172 1.002 -2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.033 0.956 -4.563 1.00 0.00 H new ATOM 136 N TYR A 10 -2.547 -1.889 -3.677 1.00 0.00 N ATOM 137 CA TYR A 10 -1.590 -2.892 -4.157 1.00 0.00 C ATOM 138 C TYR A 10 -0.737 -3.445 -3.011 1.00 0.00 C ATOM 139 O TYR A 10 -0.832 -2.982 -1.871 1.00 0.00 O ATOM 140 CB TYR A 10 -0.679 -2.269 -5.226 1.00 0.00 C ATOM 141 CG TYR A 10 -0.797 -2.925 -6.576 1.00 0.00 C ATOM 142 CD1 TYR A 10 -0.004 -4.012 -6.909 1.00 0.00 C ATOM 143 CD2 TYR A 10 -1.701 -2.454 -7.517 1.00 0.00 C ATOM 144 CE1 TYR A 10 -0.107 -4.616 -8.149 1.00 0.00 C ATOM 145 CE2 TYR A 10 -1.813 -3.052 -8.758 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.013 -4.133 -9.069 1.00 0.00 C ATOM 147 OH TYR A 10 -1.121 -4.731 -10.304 1.00 0.00 O ATOM 0 H TYR A 10 -2.335 -1.526 -2.748 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.155 -3.719 -4.588 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.919 -1.210 -5.324 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.356 -2.331 -4.890 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.705 -4.393 -6.189 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.327 -1.607 -7.276 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.519 -5.461 -8.395 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.522 -2.676 -9.480 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.806 -4.270 -10.832 1.00 0.00 H new ATOM 157 N LEU A 11 0.077 -4.460 -3.327 1.00 0.00 N ATOM 158 CA LEU A 11 0.973 -5.080 -2.353 1.00 0.00 C ATOM 159 C LEU A 11 2.377 -5.166 -2.939 1.00 0.00 C ATOM 160 O LEU A 11 2.638 -5.966 -3.847 1.00 0.00 O ATOM 161 CB LEU A 11 0.448 -6.463 -1.951 1.00 0.00 C ATOM 162 CG LEU A 11 -0.991 -6.465 -1.434 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.938 -6.971 -2.507 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.111 -7.289 -0.163 1.00 0.00 C ATOM 0 H LEU A 11 0.130 -4.870 -4.260 1.00 0.00 H new ATOM 0 HA LEU A 11 1.012 -4.469 -1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.513 -7.128 -2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.099 -6.876 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.270 -5.440 -1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.958 -6.966 -2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.876 -6.323 -3.382 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.660 -7.987 -2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.144 -7.274 0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.811 -8.317 -0.366 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.464 -6.868 0.606 1.00 0.00 H new ATOM 176 N ASP A 12 3.276 -4.319 -2.425 1.00 0.00 N ATOM 177 CA ASP A 12 4.655 -4.259 -2.921 1.00 0.00 C ATOM 178 C ASP A 12 5.589 -5.266 -2.226 1.00 0.00 C ATOM 179 O ASP A 12 6.179 -6.119 -2.896 1.00 0.00 O ATOM 180 CB ASP A 12 5.190 -2.827 -2.780 1.00 0.00 C ATOM 181 CG ASP A 12 6.342 -2.526 -3.726 1.00 0.00 C ATOM 182 OD1 ASP A 12 7.507 -2.751 -3.334 1.00 0.00 O ATOM 183 OD2 ASP A 12 6.077 -2.067 -4.857 1.00 0.00 O ATOM 0 H ASP A 12 3.074 -3.667 -1.667 1.00 0.00 H new ATOM 0 HA ASP A 12 4.637 -4.543 -3.973 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.380 -2.122 -2.968 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.519 -2.668 -1.753 1.00 0.00 H new ATOM 188 N GLU A 13 5.719 -5.169 -0.896 1.00 0.00 N ATOM 189 CA GLU A 13 6.604 -6.056 -0.144 1.00 0.00 C ATOM 190 C GLU A 13 5.838 -6.863 0.905 1.00 0.00 C ATOM 191 O GLU A 13 5.553 -8.047 0.700 1.00 0.00 O ATOM 192 CB GLU A 13 7.734 -5.240 0.499 1.00 0.00 C ATOM 193 CG GLU A 13 9.080 -5.935 0.450 1.00 0.00 C ATOM 194 CD GLU A 13 10.173 -5.145 1.142 1.00 0.00 C ATOM 195 OE1 GLU A 13 10.831 -4.326 0.467 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.371 -5.346 2.359 1.00 0.00 O ATOM 0 H GLU A 13 5.222 -4.486 -0.324 1.00 0.00 H new ATOM 0 HA GLU A 13 7.040 -6.775 -0.838 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.811 -4.278 -0.008 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.477 -5.033 1.538 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.995 -6.916 0.918 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.361 -6.101 -0.590 1.00 0.00 H new ATOM 203 N TYR A 14 5.512 -6.211 2.022 1.00 0.00 N ATOM 204 CA TYR A 14 4.773 -6.842 3.123 1.00 0.00 C ATOM 205 C TYR A 14 3.264 -6.732 2.910 1.00 0.00 C ATOM 206 O TYR A 14 2.491 -7.493 3.499 1.00 0.00 O ATOM 207 CB TYR A 14 5.158 -6.204 4.460 1.00 0.00 C ATOM 208 CG TYR A 14 6.575 -6.507 4.899 1.00 0.00 C ATOM 209 CD1 TYR A 14 6.858 -7.621 5.679 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.628 -5.679 4.532 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.149 -7.901 6.081 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.923 -5.952 4.930 1.00 0.00 C ATOM 213 CZ TYR A 14 9.178 -7.064 5.705 1.00 0.00 C ATOM 214 OH TYR A 14 10.466 -7.339 6.103 1.00 0.00 O ATOM 0 H TYR A 14 5.751 -5.234 2.191 1.00 0.00 H new ATOM 0 HA TYR A 14 5.041 -7.898 3.141 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.035 -5.124 4.385 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.468 -6.551 5.229 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.055 -8.279 5.976 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.432 -4.807 3.925 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.352 -8.772 6.687 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.731 -5.298 4.636 1.00 0.00 H new ATOM 0 HH TYR A 14 11.070 -6.652 5.752 1.00 0.00 H new ATOM 224 N GLY A 15 2.865 -5.779 2.063 1.00 0.00 N ATOM 225 CA GLY A 15 1.458 -5.569 1.765 1.00 0.00 C ATOM 226 C GLY A 15 0.971 -4.200 2.185 1.00 0.00 C ATOM 227 O GLY A 15 -0.171 -4.057 2.634 1.00 0.00 O ATOM 0 H GLY A 15 3.499 -5.146 1.576 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.295 -5.696 0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.866 -6.332 2.271 1.00 0.00 H new ATOM 231 N CYS A 16 1.840 -3.193 2.036 1.00 0.00 N ATOM 232 CA CYS A 16 1.504 -1.820 2.399 1.00 0.00 C ATOM 233 C CYS A 16 2.000 -0.838 1.338 1.00 0.00 C ATOM 234 O CYS A 16 3.205 -0.717 1.096 1.00 0.00 O ATOM 235 CB CYS A 16 2.094 -1.466 3.771 1.00 0.00 C ATOM 236 SG CYS A 16 1.024 -0.395 4.787 1.00 0.00 S ATOM 0 H CYS A 16 2.783 -3.309 1.665 1.00 0.00 H new ATOM 0 HA CYS A 16 0.418 -1.742 2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.292 -2.388 4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.053 -0.970 3.625 1.00 0.00 H new ATOM 241 N ILE A 17 1.045 -0.159 0.704 1.00 0.00 N ATOM 242 CA ILE A 17 1.328 0.843 -0.327 1.00 0.00 C ATOM 243 C ILE A 17 0.401 2.073 -0.129 1.00 0.00 C ATOM 244 O ILE A 17 0.002 2.368 1.000 1.00 0.00 O ATOM 245 CB ILE A 17 1.192 0.204 -1.761 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.899 1.086 -2.820 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.280 -0.065 -2.132 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.867 0.529 -4.233 1.00 0.00 C ATOM 0 H ILE A 17 0.050 -0.287 0.890 1.00 0.00 H new ATOM 0 HA ILE A 17 2.357 1.192 -0.234 1.00 0.00 H new ATOM 0 HB ILE A 17 1.691 -0.765 -1.744 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.433 2.072 -2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.938 1.225 -2.522 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.330 -0.505 -3.128 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.718 -0.753 -1.409 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.835 0.873 -2.122 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.385 1.213 -4.905 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.360 -0.443 -4.252 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.832 0.417 -4.557 1.00 0.00 H new ATOM 260 N ARG A 18 0.079 2.786 -1.227 1.00 0.00 N ATOM 261 CA ARG A 18 -0.797 3.970 -1.220 1.00 0.00 C ATOM 262 C ARG A 18 -2.128 3.714 -0.501 1.00 0.00 C ATOM 263 O ARG A 18 -2.792 4.650 -0.049 1.00 0.00 O ATOM 264 CB ARG A 18 -1.074 4.380 -2.673 1.00 0.00 C ATOM 265 CG ARG A 18 -0.098 5.414 -3.244 1.00 0.00 C ATOM 266 CD ARG A 18 1.247 4.801 -3.640 1.00 0.00 C ATOM 267 NE ARG A 18 1.117 3.786 -4.698 1.00 0.00 N ATOM 268 CZ ARG A 18 1.972 3.634 -5.719 1.00 0.00 C ATOM 269 NH1 ARG A 18 3.038 4.422 -5.849 1.00 0.00 N ATOM 270 NH2 ARG A 18 1.756 2.683 -6.618 1.00 0.00 N ATOM 0 H ARG A 18 0.427 2.550 -2.156 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.286 4.764 -0.675 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.045 3.489 -3.299 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.085 4.781 -2.736 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.547 5.889 -4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.068 6.198 -2.505 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.916 5.591 -3.980 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.708 4.348 -2.762 1.00 0.00 H new ATOM 0 HE ARG A 18 0.319 3.153 -4.651 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.215 5.157 -5.164 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.677 4.290 -6.633 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.943 2.073 -6.530 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.403 2.562 -7.398 1.00 0.00 H new ATOM 284 N CYS A 19 -2.495 2.430 -0.410 1.00 0.00 N ATOM 285 CA CYS A 19 -3.733 1.996 0.230 1.00 0.00 C ATOM 286 C CYS A 19 -3.507 0.666 0.961 1.00 0.00 C ATOM 287 O CYS A 19 -3.310 0.654 2.179 1.00 0.00 O ATOM 288 CB CYS A 19 -4.857 1.891 -0.814 1.00 0.00 C ATOM 289 SG CYS A 19 -4.865 3.250 -2.036 1.00 0.00 S ATOM 0 H CYS A 19 -1.935 1.662 -0.782 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.039 2.734 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.761 0.942 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.817 1.874 -0.299 1.00 0.00 H new ATOM 294 N CYS A 20 -3.545 -0.451 0.213 1.00 0.00 N ATOM 295 CA CYS A 20 -3.316 -1.801 0.773 1.00 0.00 C ATOM 296 C CYS A 20 -1.910 -1.939 1.377 1.00 0.00 C ATOM 297 O CYS A 20 -0.931 -2.020 0.604 1.00 0.00 O ATOM 298 CB CYS A 20 -3.527 -2.895 -0.292 1.00 0.00 C ATOM 299 SG CYS A 20 -4.697 -4.205 0.218 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.807 -1.964 2.622 1.00 0.00 O ATOM 0 H CYS A 20 -3.734 -0.448 -0.789 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.049 -1.934 1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.892 -2.431 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.565 -3.351 -0.527 1.00 0.00 H new