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+ -124:sc= 1.35 (180deg=-0.114) 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 7.368 1.831 -1.922 1.00 0.00 N ATOM 2 CA TYR A 1 5.881 1.914 -1.931 1.00 0.00 C ATOM 3 C TYR A 1 5.401 3.163 -1.169 1.00 0.00 C ATOM 4 O TYR A 1 5.642 4.287 -1.619 1.00 0.00 O ATOM 5 CB TYR A 1 5.244 0.615 -1.360 1.00 0.00 C ATOM 6 CG TYR A 1 6.044 -0.064 -0.258 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.769 0.178 1.085 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.076 -0.944 -0.564 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.499 -0.435 2.085 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.809 -1.560 0.432 1.00 0.00 C ATOM 11 CZ TYR A 1 7.517 -1.302 1.754 1.00 0.00 C ATOM 12 OH TYR A 1 8.246 -1.914 2.748 1.00 0.00 O ATOM 0 H1 TYR A 1 7.719 1.779 -2.900 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.760 2.675 -1.458 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.665 0.981 -1.402 1.00 0.00 H new ATOM 0 HA TYR A 1 5.551 2.009 -2.965 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.253 0.854 -0.974 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.106 -0.093 -2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.971 0.856 1.350 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.309 -1.150 -1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.272 -0.235 3.122 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.607 -2.241 0.176 1.00 0.00 H new ATOM 0 HH TYR A 1 8.925 -2.495 2.345 1.00 0.00 H new ATOM 24 N GLU A 2 4.726 2.965 -0.024 1.00 0.00 N ATOM 25 CA GLU A 2 4.209 4.068 0.791 1.00 0.00 C ATOM 26 C GLU A 2 4.409 3.767 2.289 1.00 0.00 C ATOM 27 O GLU A 2 5.150 2.844 2.645 1.00 0.00 O ATOM 28 CB GLU A 2 2.717 4.300 0.465 1.00 0.00 C ATOM 29 CG GLU A 2 2.257 5.752 0.589 1.00 0.00 C ATOM 30 CD GLU A 2 2.676 6.611 -0.592 1.00 0.00 C ATOM 31 OE1 GLU A 2 3.811 7.131 -0.574 1.00 0.00 O ATOM 32 OE2 GLU A 2 1.867 6.765 -1.530 1.00 0.00 O ATOM 0 H GLU A 2 4.526 2.040 0.357 1.00 0.00 H new ATOM 0 HA GLU A 2 4.761 4.978 0.557 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.523 3.957 -0.551 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.113 3.683 1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.171 5.777 0.682 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.665 6.180 1.505 1.00 0.00 H new ATOM 39 N THR A 3 3.749 4.550 3.151 1.00 0.00 N ATOM 40 CA THR A 3 3.848 4.384 4.604 1.00 0.00 C ATOM 41 C THR A 3 2.495 4.565 5.283 1.00 0.00 C ATOM 42 O THR A 3 2.188 3.891 6.270 1.00 0.00 O ATOM 43 CB THR A 3 4.839 5.388 5.221 1.00 0.00 C ATOM 44 OG1 THR A 3 4.722 6.663 4.571 1.00 0.00 O ATOM 45 CG2 THR A 3 6.274 4.885 5.101 1.00 0.00 C ATOM 0 H THR A 3 3.135 5.312 2.862 1.00 0.00 H new ATOM 0 HA THR A 3 4.206 3.368 4.771 1.00 0.00 H new ATOM 0 HB THR A 3 4.594 5.494 6.278 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.355 7.294 4.972 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.953 5.613 5.545 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.371 3.933 5.623 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.525 4.749 4.049 1.00 0.00 H new ATOM 53 N GLY A 4 1.701 5.485 4.734 1.00 0.00 N ATOM 54 CA GLY A 4 0.371 5.792 5.263 1.00 0.00 C ATOM 55 C GLY A 4 -0.623 4.644 5.146 1.00 0.00 C ATOM 56 O GLY A 4 -1.244 4.264 6.144 1.00 0.00 O ATOM 0 H GLY A 4 1.959 6.036 3.915 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.465 6.072 6.312 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.027 6.659 4.736 1.00 0.00 H new ATOM 60 N CYS A 5 -0.773 4.086 3.923 1.00 0.00 N ATOM 61 CA CYS A 5 -1.709 2.972 3.647 1.00 0.00 C ATOM 62 C CYS A 5 -3.152 3.348 4.026 1.00 0.00 C ATOM 63 O CYS A 5 -3.531 3.318 5.203 1.00 0.00 O ATOM 64 CB CYS A 5 -1.272 1.677 4.365 1.00 0.00 C ATOM 65 SG CYS A 5 0.419 1.127 3.949 1.00 0.00 S ATOM 0 H CYS A 5 -0.251 4.394 3.103 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.682 2.783 2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.337 1.832 5.442 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.973 0.881 4.114 1.00 0.00 H new ATOM 70 N LYS A 6 -3.940 3.721 3.008 1.00 0.00 N ATOM 71 CA LYS A 6 -5.341 4.127 3.193 1.00 0.00 C ATOM 72 C LYS A 6 -6.271 2.908 3.359 1.00 0.00 C ATOM 73 O LYS A 6 -6.620 2.539 4.484 1.00 0.00 O ATOM 74 CB LYS A 6 -5.778 5.015 2.013 1.00 0.00 C ATOM 75 CG LYS A 6 -6.851 6.035 2.369 1.00 0.00 C ATOM 76 CD LYS A 6 -7.235 6.882 1.166 1.00 0.00 C ATOM 77 CE LYS A 6 -8.304 7.903 1.521 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.686 8.738 0.349 1.00 0.00 N ATOM 0 H LYS A 6 -3.627 3.750 2.038 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.419 4.703 4.115 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.906 5.541 1.625 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.149 4.378 1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.733 5.519 2.749 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.490 6.681 3.170 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.352 7.396 0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.598 6.236 0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.186 7.388 1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.940 8.546 2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.417 9.421 0.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.850 9.250 0.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.058 8.127 -0.406 1.00 0.00 H new ATOM 92 N ARG A 7 -6.660 2.303 2.236 1.00 0.00 N ATOM 93 CA ARG A 7 -7.535 1.124 2.231 1.00 0.00 C ATOM 94 C ARG A 7 -6.789 -0.063 1.616 1.00 0.00 C ATOM 95 O ARG A 7 -6.171 -0.847 2.342 1.00 0.00 O ATOM 96 CB ARG A 7 -8.886 1.410 1.510 1.00 0.00 C ATOM 97 CG ARG A 7 -8.792 2.314 0.280 1.00 0.00 C ATOM 98 CD ARG A 7 -10.155 2.531 -0.357 1.00 0.00 C ATOM 99 NE ARG A 7 -10.078 3.395 -1.540 1.00 0.00 N ATOM 100 CZ ARG A 7 -11.123 3.724 -2.315 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.347 3.269 -2.052 1.00 0.00 N ATOM 102 NH2 ARG A 7 -10.936 4.516 -3.362 1.00 0.00 N ATOM 0 H ARG A 7 -6.380 2.613 1.306 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.793 0.872 3.260 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.327 0.460 1.209 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.571 1.867 2.225 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.365 3.276 0.566 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.115 1.869 -0.449 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.581 1.568 -0.639 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.830 2.976 0.374 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.165 3.773 -1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.503 2.659 -1.249 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.128 3.531 -2.653 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.003 4.870 -3.573 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.725 4.771 -3.956 1.00 0.00 H new ATOM 116 N CYS A 8 -6.849 -0.189 0.285 1.00 0.00 N ATOM 117 CA CYS A 8 -6.133 -1.243 -0.441 1.00 0.00 C ATOM 118 C CYS A 8 -6.013 -0.908 -1.920 1.00 0.00 C ATOM 119 O CYS A 8 -7.018 -0.760 -2.624 1.00 0.00 O ATOM 120 CB CYS A 8 -6.760 -2.630 -0.267 1.00 0.00 C ATOM 121 SG CYS A 8 -5.628 -3.984 -0.734 1.00 0.00 S ATOM 0 H CYS A 8 -7.391 0.432 -0.315 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.138 -1.284 0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.063 -2.759 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.664 -2.693 -0.873 1.00 0.00 H new ATOM 126 N CYS A 9 -4.763 -0.784 -2.369 1.00 0.00 N ATOM 127 CA CYS A 9 -4.457 -0.461 -3.758 1.00 0.00 C ATOM 128 C CYS A 9 -3.633 -1.556 -4.415 1.00 0.00 C ATOM 129 O CYS A 9 -3.975 -2.038 -5.500 1.00 0.00 O ATOM 130 CB CYS A 9 -3.715 0.879 -3.837 1.00 0.00 C ATOM 131 SG CYS A 9 -4.828 2.306 -4.090 1.00 0.00 S ATOM 0 H CYS A 9 -3.939 -0.905 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.400 -0.382 -4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.148 1.027 -2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.994 0.840 -4.654 1.00 0.00 H new ATOM 136 N TYR A 10 -2.545 -1.939 -3.744 1.00 0.00 N ATOM 137 CA TYR A 10 -1.622 -2.965 -4.242 1.00 0.00 C ATOM 138 C TYR A 10 -0.739 -3.512 -3.114 1.00 0.00 C ATOM 139 O TYR A 10 -0.818 -3.048 -1.972 1.00 0.00 O ATOM 140 CB TYR A 10 -0.745 -2.368 -5.353 1.00 0.00 C ATOM 141 CG TYR A 10 -0.921 -3.043 -6.688 1.00 0.00 C ATOM 142 CD1 TYR A 10 -1.874 -2.593 -7.591 1.00 0.00 C ATOM 143 CD2 TYR A 10 -0.135 -4.127 -7.043 1.00 0.00 C ATOM 144 CE1 TYR A 10 -2.040 -3.208 -8.817 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.292 -4.750 -8.267 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.246 -4.287 -9.151 1.00 0.00 C ATOM 147 OH TYR A 10 -1.406 -4.902 -10.370 1.00 0.00 O ATOM 0 H TYR A 10 -2.278 -1.548 -2.841 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.208 -3.793 -4.640 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.977 -1.308 -5.458 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.301 -2.437 -5.055 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.496 -1.749 -7.331 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.612 -4.491 -6.353 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.786 -2.847 -9.510 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.328 -5.594 -8.530 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.769 -5.643 -10.449 1.00 0.00 H new ATOM 157 N LEU A 11 0.086 -4.517 -3.441 1.00 0.00 N ATOM 158 CA LEU A 11 0.999 -5.123 -2.474 1.00 0.00 C ATOM 159 C LEU A 11 2.410 -5.161 -3.050 1.00 0.00 C ATOM 160 O LEU A 11 2.676 -5.879 -4.023 1.00 0.00 O ATOM 161 CB LEU A 11 0.520 -6.529 -2.098 1.00 0.00 C ATOM 162 CG LEU A 11 -0.915 -6.589 -1.575 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.851 -7.089 -2.661 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.004 -7.460 -0.331 1.00 0.00 C ATOM 0 H LEU A 11 0.136 -4.926 -4.374 1.00 0.00 H new ATOM 0 HA LEU A 11 1.012 -4.520 -1.566 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.602 -7.174 -2.973 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.188 -6.936 -1.339 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.223 -5.582 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.869 -7.127 -2.275 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.812 -6.413 -3.515 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.545 -8.087 -2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.035 -7.486 0.022 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.676 -8.472 -0.571 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.364 -7.047 0.449 1.00 0.00 H new ATOM 176 N ASP A 12 3.307 -4.372 -2.450 1.00 0.00 N ATOM 177 CA ASP A 12 4.693 -4.285 -2.917 1.00 0.00 C ATOM 178 C ASP A 12 5.612 -5.322 -2.245 1.00 0.00 C ATOM 179 O ASP A 12 6.172 -6.183 -2.932 1.00 0.00 O ATOM 180 CB ASP A 12 5.226 -2.861 -2.703 1.00 0.00 C ATOM 181 CG ASP A 12 6.344 -2.496 -3.667 1.00 0.00 C ATOM 182 OD1 ASP A 12 6.039 -1.970 -4.757 1.00 0.00 O ATOM 183 OD2 ASP A 12 7.521 -2.738 -3.328 1.00 0.00 O ATOM 0 H ASP A 12 3.098 -3.786 -1.642 1.00 0.00 H new ATOM 0 HA ASP A 12 4.695 -4.517 -3.982 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.407 -2.151 -2.819 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.589 -2.765 -1.680 1.00 0.00 H new ATOM 188 N GLU A 13 5.763 -5.239 -0.915 1.00 0.00 N ATOM 189 CA GLU A 13 6.635 -6.151 -0.179 1.00 0.00 C ATOM 190 C GLU A 13 5.867 -6.942 0.881 1.00 0.00 C ATOM 191 O GLU A 13 5.558 -8.120 0.682 1.00 0.00 O ATOM 192 CB GLU A 13 7.797 -5.368 0.445 1.00 0.00 C ATOM 193 CG GLU A 13 9.119 -6.107 0.388 1.00 0.00 C ATOM 194 CD GLU A 13 10.244 -5.348 1.065 1.00 0.00 C ATOM 195 OE1 GLU A 13 10.448 -5.547 2.281 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.923 -4.555 0.378 1.00 0.00 O ATOM 0 H GLU A 13 5.291 -4.548 -0.332 1.00 0.00 H new ATOM 0 HA GLU A 13 7.038 -6.880 -0.882 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.900 -4.413 -0.070 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.558 -5.145 1.485 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.006 -7.082 0.863 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.384 -6.289 -0.653 1.00 0.00 H new ATOM 203 N TYR A 14 5.565 -6.278 2.001 1.00 0.00 N ATOM 204 CA TYR A 14 4.831 -6.890 3.116 1.00 0.00 C ATOM 205 C TYR A 14 3.325 -6.872 2.862 1.00 0.00 C ATOM 206 O TYR A 14 2.585 -7.702 3.401 1.00 0.00 O ATOM 207 CB TYR A 14 5.146 -6.166 4.428 1.00 0.00 C ATOM 208 CG TYR A 14 6.567 -6.366 4.911 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.580 -5.498 4.526 1.00 0.00 C ATOM 210 CD2 TYR A 14 6.893 -7.423 5.753 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.879 -5.678 4.965 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.188 -7.608 6.197 1.00 0.00 C ATOM 213 CZ TYR A 14 9.176 -6.734 5.800 1.00 0.00 C ATOM 214 OH TYR A 14 10.468 -6.915 6.239 1.00 0.00 O ATOM 0 H TYR A 14 5.821 -5.304 2.161 1.00 0.00 H new ATOM 0 HA TYR A 14 5.154 -7.928 3.195 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.964 -5.099 4.296 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.458 -6.514 5.198 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.350 -4.669 3.873 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.121 -8.111 6.065 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.656 -4.995 4.655 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.425 -8.434 6.852 1.00 0.00 H new ATOM 0 HH TYR A 14 10.509 -7.703 6.820 1.00 0.00 H new ATOM 224 N GLY A 15 2.892 -5.917 2.038 1.00 0.00 N ATOM 225 CA GLY A 15 1.487 -5.787 1.696 1.00 0.00 C ATOM 226 C GLY A 15 0.914 -4.427 2.034 1.00 0.00 C ATOM 227 O GLY A 15 -0.259 -4.322 2.403 1.00 0.00 O ATOM 0 H GLY A 15 3.499 -5.225 1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.361 -5.972 0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.919 -6.554 2.222 1.00 0.00 H new ATOM 231 N CYS A 16 1.745 -3.387 1.908 1.00 0.00 N ATOM 232 CA CYS A 16 1.324 -2.017 2.188 1.00 0.00 C ATOM 233 C CYS A 16 1.861 -1.062 1.131 1.00 0.00 C ATOM 234 O CYS A 16 3.068 -1.004 0.886 1.00 0.00 O ATOM 235 CB CYS A 16 1.788 -1.573 3.582 1.00 0.00 C ATOM 236 SG CYS A 16 0.478 -0.800 4.591 1.00 0.00 S ATOM 0 H CYS A 16 2.717 -3.473 1.612 1.00 0.00 H new ATOM 0 HA CYS A 16 0.235 -1.992 2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.180 -2.439 4.116 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.611 -0.867 3.472 1.00 0.00 H new ATOM 241 N ILE A 17 0.942 -0.327 0.505 1.00 0.00 N ATOM 242 CA ILE A 17 1.283 0.655 -0.521 1.00 0.00 C ATOM 243 C ILE A 17 0.436 1.945 -0.335 1.00 0.00 C ATOM 244 O ILE A 17 0.068 2.292 0.791 1.00 0.00 O ATOM 245 CB ILE A 17 1.132 0.029 -1.956 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.962 0.852 -2.980 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.349 -0.112 -2.365 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.788 0.453 -4.439 1.00 0.00 C ATOM 0 H ILE A 17 -0.058 -0.396 0.695 1.00 0.00 H new ATOM 0 HA ILE A 17 2.329 0.943 -0.413 1.00 0.00 H new ATOM 0 HB ILE A 17 1.532 -0.985 -1.942 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.696 1.904 -2.875 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.017 0.763 -2.721 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.411 -0.548 -3.362 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.863 -0.758 -1.654 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.821 0.871 -2.369 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.411 1.090 -5.067 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.085 -0.588 -4.570 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.743 0.571 -4.726 1.00 0.00 H new ATOM 260 N ARG A 18 0.143 2.636 -1.450 1.00 0.00 N ATOM 261 CA ARG A 18 -0.637 3.881 -1.485 1.00 0.00 C ATOM 262 C ARG A 18 -2.005 3.774 -0.799 1.00 0.00 C ATOM 263 O ARG A 18 -2.624 4.797 -0.487 1.00 0.00 O ATOM 264 CB ARG A 18 -0.840 4.273 -2.950 1.00 0.00 C ATOM 265 CG ARG A 18 0.338 5.025 -3.554 1.00 0.00 C ATOM 266 CD ARG A 18 0.217 5.141 -5.068 1.00 0.00 C ATOM 267 NE ARG A 18 0.420 3.851 -5.744 1.00 0.00 N ATOM 268 CZ ARG A 18 0.751 3.709 -7.036 1.00 0.00 C ATOM 269 NH1 ARG A 18 0.925 4.770 -7.823 1.00 0.00 N ATOM 270 NH2 ARG A 18 0.908 2.493 -7.542 1.00 0.00 N ATOM 0 H ARG A 18 0.451 2.335 -2.375 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.075 4.633 -0.931 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.022 3.372 -3.536 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.734 4.892 -3.030 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.396 6.022 -3.116 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.266 4.511 -3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.768 5.531 -5.323 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.949 5.860 -5.435 1.00 0.00 H new ATOM 0 HE ARG A 18 0.300 3.003 -5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.807 5.710 -7.445 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.177 4.642 -8.803 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.777 1.673 -6.949 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.160 2.378 -8.524 1.00 0.00 H new ATOM 284 N CYS A 19 -2.468 2.537 -0.567 1.00 0.00 N ATOM 285 CA CYS A 19 -3.770 2.292 0.055 1.00 0.00 C ATOM 286 C CYS A 19 -3.740 1.061 0.956 1.00 0.00 C ATOM 287 O CYS A 19 -4.142 1.130 2.121 1.00 0.00 O ATOM 288 CB CYS A 19 -4.854 2.138 -1.021 1.00 0.00 C ATOM 289 SG CYS A 19 -4.750 3.376 -2.360 1.00 0.00 S ATOM 0 H CYS A 19 -1.954 1.689 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.007 3.154 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.782 1.141 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.834 2.210 -0.549 1.00 0.00 H new ATOM 294 N CYS A 20 -3.245 -0.058 0.415 1.00 0.00 N ATOM 295 CA CYS A 20 -3.168 -1.326 1.159 1.00 0.00 C ATOM 296 C CYS A 20 -1.984 -1.345 2.129 1.00 0.00 C ATOM 297 O CYS A 20 -1.188 -0.386 2.106 1.00 0.00 O ATOM 298 CB CYS A 20 -3.084 -2.524 0.197 1.00 0.00 C ATOM 299 SG CYS A 20 -4.158 -3.927 0.675 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.873 -2.311 2.915 1.00 0.00 O ATOM 0 H CYS A 20 -2.890 -0.114 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.083 -1.409 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.357 -2.194 -0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.051 -2.868 0.149 1.00 0.00 H new