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= 1.29 (180deg=0.00942) 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 7.643 1.637 -1.583 1.00 0.00 N ATOM 2 CA TYR A 1 6.213 1.888 -1.919 1.00 0.00 C ATOM 3 C TYR A 1 5.739 3.231 -1.334 1.00 0.00 C ATOM 4 O TYR A 1 6.155 4.293 -1.804 1.00 0.00 O ATOM 5 CB TYR A 1 5.310 0.713 -1.441 1.00 0.00 C ATOM 6 CG TYR A 1 5.786 0.012 -0.174 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.322 0.396 1.081 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.704 -1.030 -0.239 1.00 0.00 C ATOM 9 CE1 TYR A 1 5.759 -0.237 2.229 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.144 -1.669 0.907 1.00 0.00 C ATOM 11 CZ TYR A 1 6.669 -1.267 2.136 1.00 0.00 C ATOM 12 OH TYR A 1 7.106 -1.899 3.278 1.00 0.00 O ATOM 0 H1 TYR A 1 8.183 1.480 -2.458 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.031 2.460 -1.080 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.714 0.795 -0.976 1.00 0.00 H new ATOM 0 HA TYR A 1 6.128 1.948 -3.004 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.303 1.094 -1.272 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.242 -0.023 -2.242 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.608 1.203 1.159 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.080 -1.346 -1.201 1.00 0.00 H new ATOM 0 HE1 TYR A 1 5.389 0.074 3.195 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.856 -2.478 0.838 1.00 0.00 H new ATOM 0 HH TYR A 1 7.744 -2.603 3.038 1.00 0.00 H new ATOM 24 N GLU A 2 4.872 3.172 -0.311 1.00 0.00 N ATOM 25 CA GLU A 2 4.326 4.362 0.349 1.00 0.00 C ATOM 26 C GLU A 2 4.260 4.126 1.870 1.00 0.00 C ATOM 27 O GLU A 2 4.681 3.069 2.355 1.00 0.00 O ATOM 28 CB GLU A 2 2.922 4.671 -0.235 1.00 0.00 C ATOM 29 CG GLU A 2 2.433 6.115 -0.061 1.00 0.00 C ATOM 30 CD GLU A 2 3.239 7.126 -0.862 1.00 0.00 C ATOM 31 OE1 GLU A 2 2.870 7.392 -2.025 1.00 0.00 O ATOM 32 OE2 GLU A 2 4.236 7.650 -0.323 1.00 0.00 O ATOM 0 H GLU A 2 4.531 2.294 0.081 1.00 0.00 H new ATOM 0 HA GLU A 2 4.972 5.221 0.169 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.931 4.436 -1.299 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.199 4.003 0.233 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.387 6.175 -0.361 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.477 6.381 0.995 1.00 0.00 H new ATOM 39 N THR A 3 3.734 5.108 2.611 1.00 0.00 N ATOM 40 CA THR A 3 3.603 5.005 4.062 1.00 0.00 C ATOM 41 C THR A 3 2.270 5.566 4.521 1.00 0.00 C ATOM 42 O THR A 3 1.902 6.693 4.177 1.00 0.00 O ATOM 43 CB THR A 3 4.738 5.734 4.806 1.00 0.00 C ATOM 44 OG1 THR A 3 5.038 6.976 4.156 1.00 0.00 O ATOM 45 CG2 THR A 3 5.989 4.864 4.857 1.00 0.00 C ATOM 0 H THR A 3 3.391 5.987 2.223 1.00 0.00 H new ATOM 0 HA THR A 3 3.663 3.944 4.304 1.00 0.00 H new ATOM 0 HB THR A 3 4.407 5.934 5.825 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.759 7.432 4.638 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.780 5.395 5.386 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.764 3.934 5.379 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.318 4.640 3.842 1.00 0.00 H new ATOM 53 N GLY A 4 1.560 4.756 5.302 1.00 0.00 N ATOM 54 CA GLY A 4 0.251 5.135 5.807 1.00 0.00 C ATOM 55 C GLY A 4 -0.827 4.148 5.398 1.00 0.00 C ATOM 56 O GLY A 4 -1.600 3.689 6.242 1.00 0.00 O ATOM 0 H GLY A 4 1.874 3.831 5.597 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.288 5.201 6.894 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.007 6.127 5.436 1.00 0.00 H new ATOM 60 N CYS A 5 -0.869 3.816 4.086 1.00 0.00 N ATOM 61 CA CYS A 5 -1.847 2.871 3.505 1.00 0.00 C ATOM 62 C CYS A 5 -3.295 3.265 3.840 1.00 0.00 C ATOM 63 O CYS A 5 -3.795 2.991 4.938 1.00 0.00 O ATOM 64 CB CYS A 5 -1.548 1.425 3.949 1.00 0.00 C ATOM 65 SG CYS A 5 0.174 0.901 3.640 1.00 0.00 S ATOM 0 H CYS A 5 -0.221 4.200 3.398 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.743 2.922 2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.761 1.330 5.014 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.224 0.747 3.427 1.00 0.00 H new ATOM 70 N LYS A 6 -3.951 3.933 2.875 1.00 0.00 N ATOM 71 CA LYS A 6 -5.345 4.394 3.024 1.00 0.00 C ATOM 72 C LYS A 6 -6.334 3.217 3.186 1.00 0.00 C ATOM 73 O LYS A 6 -6.693 2.860 4.312 1.00 0.00 O ATOM 74 CB LYS A 6 -5.721 5.287 1.826 1.00 0.00 C ATOM 75 CG LYS A 6 -6.765 6.349 2.148 1.00 0.00 C ATOM 76 CD LYS A 6 -7.088 7.199 0.930 1.00 0.00 C ATOM 77 CE LYS A 6 -8.129 8.259 1.251 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.451 9.099 0.065 1.00 0.00 N ATOM 0 H LYS A 6 -3.534 4.168 1.974 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.417 4.979 3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.821 5.778 1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.096 4.657 1.020 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.674 5.869 2.510 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.400 6.988 2.952 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.179 7.679 0.568 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.453 6.560 0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.038 7.778 1.612 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.763 8.895 2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.165 9.809 0.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.589 9.579 -0.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.824 8.497 -0.696 1.00 0.00 H new ATOM 92 N ARG A 7 -6.758 2.634 2.063 1.00 0.00 N ATOM 93 CA ARG A 7 -7.689 1.495 2.063 1.00 0.00 C ATOM 94 C ARG A 7 -6.972 0.251 1.532 1.00 0.00 C ATOM 95 O ARG A 7 -6.410 -0.520 2.315 1.00 0.00 O ATOM 96 CB ARG A 7 -8.988 1.810 1.263 1.00 0.00 C ATOM 97 CG ARG A 7 -8.792 2.670 0.013 1.00 0.00 C ATOM 98 CD ARG A 7 -10.114 2.940 -0.688 1.00 0.00 C ATOM 99 NE ARG A 7 -9.941 3.763 -1.890 1.00 0.00 N ATOM 100 CZ ARG A 7 -10.939 4.167 -2.689 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.204 3.835 -2.435 1.00 0.00 N ATOM 102 NH2 ARG A 7 -10.666 4.913 -3.752 1.00 0.00 N ATOM 0 H ARG A 7 -6.470 2.933 1.131 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.007 1.300 3.087 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.451 0.868 0.968 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.690 2.316 1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.325 3.615 0.290 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.111 2.167 -0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.580 1.993 -0.961 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.793 3.442 0.001 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.993 4.048 -2.136 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.428 3.263 -1.620 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.949 4.152 -3.055 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.702 5.175 -3.957 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.420 5.224 -4.364 1.00 0.00 H new ATOM 116 N CYS A 8 -7.000 0.058 0.207 1.00 0.00 N ATOM 117 CA CYS A 8 -6.300 -1.053 -0.447 1.00 0.00 C ATOM 118 C CYS A 8 -6.129 -0.795 -1.933 1.00 0.00 C ATOM 119 O CYS A 8 -7.103 -0.718 -2.689 1.00 0.00 O ATOM 120 CB CYS A 8 -6.957 -2.413 -0.193 1.00 0.00 C ATOM 121 SG CYS A 8 -6.123 -3.363 1.125 1.00 0.00 S ATOM 0 H CYS A 8 -7.506 0.665 -0.438 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.312 -1.102 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.002 -2.262 0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.948 -2.994 -1.115 1.00 0.00 H new ATOM 126 N CYS A 9 -4.861 -0.657 -2.326 1.00 0.00 N ATOM 127 CA CYS A 9 -4.491 -0.376 -3.703 1.00 0.00 C ATOM 128 C CYS A 9 -3.679 -1.507 -4.325 1.00 0.00 C ATOM 129 O CYS A 9 -4.065 -2.059 -5.359 1.00 0.00 O ATOM 130 CB CYS A 9 -3.709 0.942 -3.755 1.00 0.00 C ATOM 131 SG CYS A 9 -4.781 2.416 -3.888 1.00 0.00 S ATOM 0 H CYS A 9 -4.065 -0.738 -1.693 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.405 -0.288 -4.290 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.095 1.028 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.028 0.919 -4.606 1.00 0.00 H new ATOM 136 N TYR A 10 -2.558 -1.842 -3.681 1.00 0.00 N ATOM 137 CA TYR A 10 -1.646 -2.887 -4.169 1.00 0.00 C ATOM 138 C TYR A 10 -0.775 -3.453 -3.036 1.00 0.00 C ATOM 139 O TYR A 10 -0.866 -3.004 -1.889 1.00 0.00 O ATOM 140 CB TYR A 10 -0.749 -2.300 -5.271 1.00 0.00 C ATOM 141 CG TYR A 10 -1.050 -2.834 -6.651 1.00 0.00 C ATOM 142 CD1 TYR A 10 -0.433 -3.985 -7.119 1.00 0.00 C ATOM 143 CD2 TYR A 10 -1.950 -2.184 -7.484 1.00 0.00 C ATOM 144 CE1 TYR A 10 -0.703 -4.476 -8.382 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.228 -2.668 -8.748 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.602 -3.814 -9.193 1.00 0.00 C ATOM 147 OH TYR A 10 -1.875 -4.299 -10.451 1.00 0.00 O ATOM 0 H TYR A 10 -2.256 -1.402 -2.812 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.245 -3.706 -4.567 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.861 -1.216 -5.279 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.293 -2.511 -5.029 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.270 -4.506 -6.486 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.441 -1.286 -7.139 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.213 -5.373 -8.732 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.932 -2.152 -9.384 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.529 -3.717 -10.891 1.00 0.00 H new ATOM 157 N LEU A 11 0.044 -4.465 -3.366 1.00 0.00 N ATOM 158 CA LEU A 11 0.954 -5.082 -2.402 1.00 0.00 C ATOM 159 C LEU A 11 2.359 -5.143 -2.991 1.00 0.00 C ATOM 160 O LEU A 11 2.592 -5.825 -3.996 1.00 0.00 O ATOM 161 CB LEU A 11 0.460 -6.482 -2.030 1.00 0.00 C ATOM 162 CG LEU A 11 -0.969 -6.527 -1.487 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.876 -7.251 -2.462 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.011 -7.174 -0.112 1.00 0.00 C ATOM 0 H LEU A 11 0.090 -4.871 -4.300 1.00 0.00 H new ATOM 0 HA LEU A 11 0.981 -4.479 -1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.521 -7.121 -2.911 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.132 -6.904 -1.283 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.330 -5.504 -1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.891 -7.277 -2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.874 -6.728 -3.418 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.517 -8.270 -2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.039 -7.193 0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.631 -8.193 -0.178 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.393 -6.600 0.579 1.00 0.00 H new ATOM 176 N ASP A 12 3.291 -4.414 -2.367 1.00 0.00 N ATOM 177 CA ASP A 12 4.675 -4.358 -2.854 1.00 0.00 C ATOM 178 C ASP A 12 5.587 -5.419 -2.220 1.00 0.00 C ATOM 179 O ASP A 12 6.069 -6.313 -2.923 1.00 0.00 O ATOM 180 CB ASP A 12 5.260 -2.955 -2.638 1.00 0.00 C ATOM 181 CG ASP A 12 4.635 -1.916 -3.548 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.237 -1.605 -4.597 1.00 0.00 O ATOM 183 OD2 ASP A 12 3.541 -1.417 -3.213 1.00 0.00 O ATOM 0 H ASP A 12 3.115 -3.858 -1.530 1.00 0.00 H new ATOM 0 HA ASP A 12 4.636 -4.581 -3.920 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.111 -2.659 -1.599 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.336 -2.984 -2.810 1.00 0.00 H new ATOM 188 N GLU A 13 5.822 -5.323 -0.902 1.00 0.00 N ATOM 189 CA GLU A 13 6.714 -6.253 -0.208 1.00 0.00 C ATOM 190 C GLU A 13 6.002 -7.009 0.914 1.00 0.00 C ATOM 191 O GLU A 13 5.702 -8.198 0.777 1.00 0.00 O ATOM 192 CB GLU A 13 7.937 -5.496 0.325 1.00 0.00 C ATOM 193 CG GLU A 13 9.234 -6.263 0.164 1.00 0.00 C ATOM 194 CD GLU A 13 10.423 -5.533 0.756 1.00 0.00 C ATOM 195 OE1 GLU A 13 11.065 -4.750 0.024 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.715 -5.744 1.952 1.00 0.00 O ATOM 0 H GLU A 13 5.406 -4.612 -0.301 1.00 0.00 H new ATOM 0 HA GLU A 13 7.043 -7.004 -0.927 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.020 -4.542 -0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.785 -5.271 1.381 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.137 -7.238 0.642 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.415 -6.444 -0.895 1.00 0.00 H new ATOM 203 N TYR A 14 5.739 -6.304 2.017 1.00 0.00 N ATOM 204 CA TYR A 14 5.066 -6.880 3.189 1.00 0.00 C ATOM 205 C TYR A 14 3.555 -6.950 2.979 1.00 0.00 C ATOM 206 O TYR A 14 2.871 -7.773 3.597 1.00 0.00 O ATOM 207 CB TYR A 14 5.379 -6.061 4.445 1.00 0.00 C ATOM 208 CG TYR A 14 6.816 -6.174 4.906 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.786 -5.294 4.441 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.203 -7.160 5.805 1.00 0.00 C ATOM 211 CE1 TYR A 14 9.099 -5.394 4.859 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.514 -7.265 6.228 1.00 0.00 C ATOM 213 CZ TYR A 14 9.458 -6.380 5.752 1.00 0.00 C ATOM 214 OH TYR A 14 10.764 -6.483 6.172 1.00 0.00 O ATOM 0 H TYR A 14 5.985 -5.320 2.125 1.00 0.00 H new ATOM 0 HA TYR A 14 5.442 -7.894 3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.151 -5.013 4.250 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.722 -6.385 5.252 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.509 -4.519 3.741 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.467 -7.856 6.179 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.841 -4.702 4.487 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.798 -8.037 6.928 1.00 0.00 H new ATOM 0 HH TYR A 14 10.847 -7.230 6.801 1.00 0.00 H new ATOM 224 N GLY A 15 3.055 -6.077 2.104 1.00 0.00 N ATOM 225 CA GLY A 15 1.640 -6.043 1.792 1.00 0.00 C ATOM 226 C GLY A 15 1.006 -4.691 2.039 1.00 0.00 C ATOM 227 O GLY A 15 -0.172 -4.614 2.399 1.00 0.00 O ATOM 0 H GLY A 15 3.615 -5.387 1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.499 -6.318 0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.125 -6.793 2.391 1.00 0.00 H new ATOM 231 N CYS A 16 1.791 -3.624 1.846 1.00 0.00 N ATOM 232 CA CYS A 16 1.309 -2.259 2.041 1.00 0.00 C ATOM 233 C CYS A 16 1.903 -1.319 0.998 1.00 0.00 C ATOM 234 O CYS A 16 3.079 -1.433 0.646 1.00 0.00 O ATOM 235 CB CYS A 16 1.654 -1.752 3.449 1.00 0.00 C ATOM 236 SG CYS A 16 0.247 -1.005 4.340 1.00 0.00 S ATOM 0 H CYS A 16 2.766 -3.685 1.554 1.00 0.00 H new ATOM 0 HA CYS A 16 0.225 -2.273 1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.042 -2.583 4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.453 -1.015 3.372 1.00 0.00 H new ATOM 241 N ILE A 17 1.064 -0.408 0.501 1.00 0.00 N ATOM 242 CA ILE A 17 1.478 0.591 -0.485 1.00 0.00 C ATOM 243 C ILE A 17 0.844 1.974 -0.153 1.00 0.00 C ATOM 244 O ILE A 17 1.056 2.505 0.941 1.00 0.00 O ATOM 245 CB ILE A 17 1.183 0.107 -1.960 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.795 1.090 -2.992 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.321 -0.117 -2.210 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.665 0.654 -4.441 1.00 0.00 C ATOM 0 H ILE A 17 0.082 -0.342 0.770 1.00 0.00 H new ATOM 0 HA ILE A 17 2.559 0.715 -0.428 1.00 0.00 H new ATOM 0 HB ILE A 17 1.664 -0.862 -2.089 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.316 2.062 -2.875 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.852 1.226 -2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.474 -0.449 -3.237 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.695 -0.877 -1.524 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.860 0.816 -2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.121 1.403 -5.089 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.170 -0.302 -4.580 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.611 0.548 -4.696 1.00 0.00 H new ATOM 260 N ARG A 18 0.078 2.531 -1.099 1.00 0.00 N ATOM 261 CA ARG A 18 -0.579 3.825 -0.954 1.00 0.00 C ATOM 262 C ARG A 18 -1.963 3.682 -0.312 1.00 0.00 C ATOM 263 O ARG A 18 -2.556 4.677 0.116 1.00 0.00 O ATOM 264 CB ARG A 18 -0.711 4.452 -2.350 1.00 0.00 C ATOM 265 CG ARG A 18 -1.025 5.948 -2.354 1.00 0.00 C ATOM 266 CD ARG A 18 -1.656 6.386 -3.671 1.00 0.00 C ATOM 267 NE ARG A 18 -2.985 5.790 -3.878 1.00 0.00 N ATOM 268 CZ ARG A 18 -3.961 6.337 -4.618 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.784 7.502 -5.239 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.122 5.709 -4.736 1.00 0.00 N ATOM 0 H ARG A 18 -0.102 2.084 -1.998 1.00 0.00 H new ATOM 0 HA ARG A 18 0.019 4.460 -0.300 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.218 4.289 -2.896 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.497 3.929 -2.895 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.701 6.181 -1.531 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.109 6.513 -2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.741 7.473 -3.687 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.002 6.105 -4.496 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.178 4.896 -3.426 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.894 7.994 -5.156 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.538 7.902 -5.797 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.269 4.816 -4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.869 6.119 -5.297 1.00 0.00 H new ATOM 284 N CYS A 19 -2.462 2.442 -0.249 1.00 0.00 N ATOM 285 CA CYS A 19 -3.784 2.162 0.302 1.00 0.00 C ATOM 286 C CYS A 19 -3.796 0.848 1.080 1.00 0.00 C ATOM 287 O CYS A 19 -4.145 0.824 2.263 1.00 0.00 O ATOM 288 CB CYS A 19 -4.830 2.133 -0.827 1.00 0.00 C ATOM 289 SG CYS A 19 -4.573 3.401 -2.118 1.00 0.00 S ATOM 0 H CYS A 19 -1.963 1.615 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.038 2.960 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.818 1.148 -1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.821 2.268 -0.393 1.00 0.00 H new ATOM 294 N CYS A 20 -3.392 -0.234 0.406 1.00 0.00 N ATOM 295 CA CYS A 20 -3.358 -1.579 1.004 1.00 0.00 C ATOM 296 C CYS A 20 -2.129 -1.763 1.894 1.00 0.00 C ATOM 297 O CYS A 20 -2.061 -2.786 2.610 1.00 0.00 O ATOM 298 CB CYS A 20 -3.377 -2.646 -0.100 1.00 0.00 C ATOM 299 SG CYS A 20 -4.436 -4.099 0.248 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.255 -0.875 1.876 1.00 0.00 O ATOM 0 H CYS A 20 -3.080 -0.206 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.243 -1.692 1.629 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.715 -2.183 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.357 -2.991 -0.269 1.00 0.00 H new