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+ -133:sc= 1.11 (180deg=-0.117) 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 7.097 1.799 -2.993 1.00 0.00 N ATOM 2 CA TYR A 1 5.675 1.852 -2.555 1.00 0.00 C ATOM 3 C TYR A 1 5.444 3.046 -1.605 1.00 0.00 C ATOM 4 O TYR A 1 6.075 4.094 -1.768 1.00 0.00 O ATOM 5 CB TYR A 1 5.256 0.498 -1.911 1.00 0.00 C ATOM 6 CG TYR A 1 6.220 -0.049 -0.869 1.00 0.00 C ATOM 7 CD1 TYR A 1 6.012 0.181 0.486 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.333 -0.792 -1.243 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.886 -0.311 1.437 1.00 0.00 C ATOM 10 CE2 TYR A 1 8.210 -1.289 -0.298 1.00 0.00 C ATOM 11 CZ TYR A 1 7.984 -1.044 1.040 1.00 0.00 C ATOM 12 OH TYR A 1 8.856 -1.537 1.983 1.00 0.00 O ATOM 0 H1 TYR A 1 7.138 1.660 -4.023 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.570 2.691 -2.745 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.578 1.009 -2.517 1.00 0.00 H new ATOM 0 HA TYR A 1 5.039 2.008 -3.427 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.277 0.622 -1.448 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.143 -0.243 -2.702 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.153 0.754 0.801 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.516 -0.984 -2.290 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.710 -0.122 2.486 1.00 0.00 H new ATOM 0 HE2 TYR A 1 9.069 -1.867 -0.606 1.00 0.00 H new ATOM 0 HH TYR A 1 9.575 -2.032 1.537 1.00 0.00 H new ATOM 24 N GLU A 2 4.545 2.878 -0.623 1.00 0.00 N ATOM 25 CA GLU A 2 4.210 3.932 0.341 1.00 0.00 C ATOM 26 C GLU A 2 4.070 3.321 1.748 1.00 0.00 C ATOM 27 O GLU A 2 4.211 2.105 1.916 1.00 0.00 O ATOM 28 CB GLU A 2 2.896 4.625 -0.113 1.00 0.00 C ATOM 29 CG GLU A 2 2.595 5.984 0.527 1.00 0.00 C ATOM 30 CD GLU A 2 3.522 7.091 0.051 1.00 0.00 C ATOM 31 OE1 GLU A 2 4.579 7.293 0.685 1.00 0.00 O ATOM 32 OE2 GLU A 2 3.189 7.753 -0.955 1.00 0.00 O ATOM 0 H GLU A 2 4.032 2.009 -0.477 1.00 0.00 H new ATOM 0 HA GLU A 2 5.002 4.680 0.381 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.933 4.756 -1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.063 3.954 0.099 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.565 6.262 0.305 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.675 5.893 1.610 1.00 0.00 H new ATOM 39 N THR A 3 3.790 4.167 2.745 1.00 0.00 N ATOM 40 CA THR A 3 3.631 3.716 4.126 1.00 0.00 C ATOM 41 C THR A 3 2.460 4.419 4.784 1.00 0.00 C ATOM 42 O THR A 3 2.324 5.644 4.703 1.00 0.00 O ATOM 43 CB THR A 3 4.899 3.952 4.969 1.00 0.00 C ATOM 44 OG1 THR A 3 5.455 5.240 4.673 1.00 0.00 O ATOM 45 CG2 THR A 3 5.937 2.869 4.696 1.00 0.00 C ATOM 0 H THR A 3 3.669 5.172 2.617 1.00 0.00 H new ATOM 0 HA THR A 3 3.446 2.643 4.084 1.00 0.00 H new ATOM 0 HB THR A 3 4.622 3.913 6.022 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.259 5.381 5.215 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.824 3.055 5.301 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.521 1.894 4.951 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.208 2.883 3.640 1.00 0.00 H new ATOM 53 N GLY A 4 1.623 3.617 5.436 1.00 0.00 N ATOM 54 CA GLY A 4 0.433 4.123 6.097 1.00 0.00 C ATOM 55 C GLY A 4 -0.809 3.359 5.681 1.00 0.00 C ATOM 56 O GLY A 4 -1.686 3.100 6.509 1.00 0.00 O ATOM 0 H GLY A 4 1.752 2.609 5.519 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.559 4.052 7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.307 5.179 5.860 1.00 0.00 H new ATOM 60 N CYS A 5 -0.872 2.988 4.378 1.00 0.00 N ATOM 61 CA CYS A 5 -1.998 2.235 3.784 1.00 0.00 C ATOM 62 C CYS A 5 -3.353 2.895 4.088 1.00 0.00 C ATOM 63 O CYS A 5 -3.923 2.706 5.171 1.00 0.00 O ATOM 64 CB CYS A 5 -2.005 0.750 4.233 1.00 0.00 C ATOM 65 SG CYS A 5 -0.535 0.202 5.177 1.00 0.00 S ATOM 0 H CYS A 5 -0.135 3.206 3.707 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.847 2.258 2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.891 0.578 4.843 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.101 0.122 3.347 1.00 0.00 H new ATOM 70 N LYS A 6 -3.852 3.690 3.126 1.00 0.00 N ATOM 71 CA LYS A 6 -5.143 4.385 3.267 1.00 0.00 C ATOM 72 C LYS A 6 -6.306 3.376 3.255 1.00 0.00 C ATOM 73 O LYS A 6 -6.942 3.137 4.285 1.00 0.00 O ATOM 74 CB LYS A 6 -5.297 5.436 2.152 1.00 0.00 C ATOM 75 CG LYS A 6 -6.170 6.623 2.537 1.00 0.00 C ATOM 76 CD LYS A 6 -6.284 7.622 1.397 1.00 0.00 C ATOM 77 CE LYS A 6 -7.155 8.808 1.780 1.00 0.00 C ATOM 78 NZ LYS A 6 -7.272 9.793 0.670 1.00 0.00 N ATOM 0 H LYS A 6 -3.379 3.868 2.240 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.168 4.901 4.227 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.309 5.801 1.871 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.722 4.956 1.270 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.163 6.271 2.815 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.750 7.116 3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.290 7.974 1.119 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.704 7.129 0.520 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.148 8.454 2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.734 9.299 2.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.874 10.586 0.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.327 10.150 0.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.697 9.332 -0.160 1.00 0.00 H new ATOM 92 N ARG A 7 -6.562 2.806 2.081 1.00 0.00 N ATOM 93 CA ARG A 7 -7.601 1.788 1.899 1.00 0.00 C ATOM 94 C ARG A 7 -6.935 0.505 1.386 1.00 0.00 C ATOM 95 O ARG A 7 -6.389 -0.262 2.185 1.00 0.00 O ATOM 96 CB ARG A 7 -8.756 2.292 0.979 1.00 0.00 C ATOM 97 CG ARG A 7 -8.320 3.090 -0.252 1.00 0.00 C ATOM 98 CD ARG A 7 -9.477 3.886 -0.834 1.00 0.00 C ATOM 99 NE ARG A 7 -9.076 4.652 -2.020 1.00 0.00 N ATOM 100 CZ ARG A 7 -9.909 5.384 -2.774 1.00 0.00 C ATOM 101 NH1 ARG A 7 -11.206 5.468 -2.485 1.00 0.00 N ATOM 102 NH2 ARG A 7 -9.435 6.037 -3.826 1.00 0.00 N ATOM 0 H ARG A 7 -6.056 3.035 1.225 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.081 1.572 2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.333 1.430 0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.426 2.913 1.574 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.510 3.767 0.019 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.927 2.410 -1.008 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.288 3.207 -1.098 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.866 4.567 -0.077 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.093 4.626 -2.290 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.582 4.970 -1.678 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -11.824 6.030 -3.071 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.443 5.980 -4.057 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.062 6.596 -4.404 1.00 0.00 H new ATOM 116 N CYS A 8 -6.981 0.267 0.067 1.00 0.00 N ATOM 117 CA CYS A 8 -6.318 -0.891 -0.544 1.00 0.00 C ATOM 118 C CYS A 8 -6.166 -0.725 -2.049 1.00 0.00 C ATOM 119 O CYS A 8 -7.152 -0.666 -2.791 1.00 0.00 O ATOM 120 CB CYS A 8 -7.001 -2.221 -0.209 1.00 0.00 C ATOM 121 SG CYS A 8 -6.158 -3.131 1.130 1.00 0.00 S ATOM 0 H CYS A 8 -7.473 0.864 -0.598 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.322 -0.929 -0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.034 -2.031 0.082 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.031 -2.844 -1.103 1.00 0.00 H new ATOM 126 N CYS A 9 -4.901 -0.640 -2.476 1.00 0.00 N ATOM 127 CA CYS A 9 -4.549 -0.459 -3.877 1.00 0.00 C ATOM 128 C CYS A 9 -3.746 -1.637 -4.418 1.00 0.00 C ATOM 129 O CYS A 9 -4.139 -2.262 -5.408 1.00 0.00 O ATOM 130 CB CYS A 9 -3.758 0.847 -4.042 1.00 0.00 C ATOM 131 SG CYS A 9 -4.820 2.324 -4.208 1.00 0.00 S ATOM 0 H CYS A 9 -4.095 -0.696 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.472 -0.405 -4.454 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.101 0.976 -3.182 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.119 0.767 -4.922 1.00 0.00 H new ATOM 136 N TYR A 10 -2.626 -1.930 -3.755 1.00 0.00 N ATOM 137 CA TYR A 10 -1.717 -3.011 -4.161 1.00 0.00 C ATOM 138 C TYR A 10 -0.849 -3.489 -2.992 1.00 0.00 C ATOM 139 O TYR A 10 -0.910 -2.930 -1.896 1.00 0.00 O ATOM 140 CB TYR A 10 -0.810 -2.510 -5.293 1.00 0.00 C ATOM 141 CG TYR A 10 -1.140 -3.093 -6.650 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.011 -2.440 -7.514 1.00 0.00 C ATOM 143 CD2 TYR A 10 -0.579 -4.294 -7.066 1.00 0.00 C ATOM 144 CE1 TYR A 10 -2.313 -2.969 -8.754 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.877 -4.828 -8.305 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.744 -4.162 -9.145 1.00 0.00 C ATOM 147 OH TYR A 10 -2.043 -4.692 -10.379 1.00 0.00 O ATOM 0 H TYR A 10 -2.321 -1.427 -2.922 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.322 -3.853 -4.499 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.882 -1.424 -5.348 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.225 -2.749 -5.048 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.459 -1.505 -7.211 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.101 -4.818 -6.411 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.992 -2.450 -9.414 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.433 -5.763 -8.614 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.558 -5.535 -10.499 1.00 0.00 H new ATOM 157 N LEU A 11 -0.055 -4.543 -3.230 1.00 0.00 N ATOM 158 CA LEU A 11 0.849 -5.080 -2.217 1.00 0.00 C ATOM 159 C LEU A 11 2.251 -5.207 -2.795 1.00 0.00 C ATOM 160 O LEU A 11 2.488 -6.010 -3.706 1.00 0.00 O ATOM 161 CB LEU A 11 0.336 -6.430 -1.708 1.00 0.00 C ATOM 162 CG LEU A 11 -1.100 -6.414 -1.179 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.703 -7.801 -1.257 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.145 -5.878 0.247 1.00 0.00 C ATOM 0 H LEU A 11 -0.025 -5.038 -4.121 1.00 0.00 H new ATOM 0 HA LEU A 11 0.887 -4.396 -1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.402 -7.156 -2.518 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.997 -6.778 -0.914 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.693 -5.747 -1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.725 -7.775 -0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.709 -8.137 -2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.110 -8.490 -0.656 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.175 -5.876 0.602 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.539 -6.513 0.894 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.752 -4.861 0.266 1.00 0.00 H new ATOM 176 N ASP A 12 3.173 -4.398 -2.269 1.00 0.00 N ATOM 177 CA ASP A 12 4.554 -4.388 -2.758 1.00 0.00 C ATOM 178 C ASP A 12 5.464 -5.392 -2.022 1.00 0.00 C ATOM 179 O ASP A 12 5.825 -6.424 -2.598 1.00 0.00 O ATOM 180 CB ASP A 12 5.121 -2.965 -2.679 1.00 0.00 C ATOM 181 CG ASP A 12 6.170 -2.692 -3.742 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.794 -2.246 -4.847 1.00 0.00 O ATOM 183 OD2 ASP A 12 7.367 -2.924 -3.469 1.00 0.00 O ATOM 0 H ASP A 12 2.990 -3.744 -1.508 1.00 0.00 H new ATOM 0 HA ASP A 12 4.533 -4.713 -3.798 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.307 -2.248 -2.785 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.559 -2.807 -1.693 1.00 0.00 H new ATOM 188 N GLU A 13 5.827 -5.095 -0.764 1.00 0.00 N ATOM 189 CA GLU A 13 6.719 -5.963 0.005 1.00 0.00 C ATOM 190 C GLU A 13 6.065 -6.466 1.291 1.00 0.00 C ATOM 191 O GLU A 13 5.744 -7.651 1.410 1.00 0.00 O ATOM 192 CB GLU A 13 8.029 -5.223 0.308 1.00 0.00 C ATOM 193 CG GLU A 13 9.259 -6.097 0.165 1.00 0.00 C ATOM 194 CD GLU A 13 10.539 -5.370 0.530 1.00 0.00 C ATOM 195 OE1 GLU A 13 11.153 -4.761 -0.370 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.927 -5.412 1.717 1.00 0.00 O ATOM 0 H GLU A 13 5.515 -4.263 -0.264 1.00 0.00 H new ATOM 0 HA GLU A 13 6.936 -6.843 -0.600 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.119 -4.369 -0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.989 -4.828 1.323 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.151 -6.976 0.801 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.329 -6.454 -0.863 1.00 0.00 H new ATOM 203 N TYR A 14 5.873 -5.550 2.243 1.00 0.00 N ATOM 204 CA TYR A 14 5.260 -5.867 3.541 1.00 0.00 C ATOM 205 C TYR A 14 3.734 -5.940 3.437 1.00 0.00 C ATOM 206 O TYR A 14 3.068 -6.463 4.336 1.00 0.00 O ATOM 207 CB TYR A 14 5.657 -4.822 4.589 1.00 0.00 C ATOM 208 CG TYR A 14 7.118 -4.875 4.981 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.546 -5.672 6.036 1.00 0.00 C ATOM 210 CD2 TYR A 14 8.068 -4.127 4.296 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.879 -5.722 6.397 1.00 0.00 C ATOM 212 CE2 TYR A 14 9.403 -4.172 4.651 1.00 0.00 C ATOM 213 CZ TYR A 14 9.803 -4.971 5.702 1.00 0.00 C ATOM 214 OH TYR A 14 11.132 -5.019 6.058 1.00 0.00 O ATOM 0 H TYR A 14 6.136 -4.570 2.139 1.00 0.00 H new ATOM 0 HA TYR A 14 5.629 -6.846 3.848 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.430 -3.829 4.202 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.046 -4.964 5.480 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.825 -6.262 6.583 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.758 -3.500 3.473 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.195 -6.346 7.220 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.129 -3.585 4.108 1.00 0.00 H new ATOM 0 HH TYR A 14 11.650 -4.433 5.468 1.00 0.00 H new ATOM 224 N GLY A 15 3.202 -5.411 2.331 1.00 0.00 N ATOM 225 CA GLY A 15 1.769 -5.420 2.099 1.00 0.00 C ATOM 226 C GLY A 15 1.132 -4.052 2.240 1.00 0.00 C ATOM 227 O GLY A 15 -0.090 -3.951 2.385 1.00 0.00 O ATOM 0 H GLY A 15 3.748 -4.974 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.572 -5.804 1.098 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.298 -6.107 2.802 1.00 0.00 H new ATOM 231 N CYS A 16 1.958 -3.001 2.204 1.00 0.00 N ATOM 232 CA CYS A 16 1.466 -1.634 2.314 1.00 0.00 C ATOM 233 C CYS A 16 2.020 -0.765 1.195 1.00 0.00 C ATOM 234 O CYS A 16 3.223 -0.770 0.920 1.00 0.00 O ATOM 235 CB CYS A 16 1.813 -1.021 3.672 1.00 0.00 C ATOM 236 SG CYS A 16 1.040 0.609 3.961 1.00 0.00 S ATOM 0 H CYS A 16 2.970 -3.076 2.099 1.00 0.00 H new ATOM 0 HA CYS A 16 0.380 -1.673 2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.501 -1.706 4.460 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.895 -0.919 3.749 1.00 0.00 H new ATOM 241 N ILE A 17 1.114 -0.028 0.562 1.00 0.00 N ATOM 242 CA ILE A 17 1.443 0.885 -0.526 1.00 0.00 C ATOM 243 C ILE A 17 0.630 2.193 -0.345 1.00 0.00 C ATOM 244 O ILE A 17 0.424 2.641 0.786 1.00 0.00 O ATOM 245 CB ILE A 17 1.202 0.190 -1.924 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.852 1.000 -3.072 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.291 -0.061 -2.198 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.829 0.297 -4.419 1.00 0.00 C ATOM 0 H ILE A 17 0.121 -0.048 0.792 1.00 0.00 H new ATOM 0 HA ILE A 17 2.501 1.146 -0.500 1.00 0.00 H new ATOM 0 HB ILE A 17 1.687 -0.785 -1.882 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.337 1.956 -3.165 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.886 1.220 -2.807 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.407 -0.540 -3.170 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.699 -0.709 -1.423 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.826 0.889 -2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.303 0.931 -5.168 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.370 -0.646 -4.346 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.797 0.101 -4.710 1.00 0.00 H new ATOM 260 N ARG A 18 0.182 2.788 -1.456 1.00 0.00 N ATOM 261 CA ARG A 18 -0.598 4.022 -1.461 1.00 0.00 C ATOM 262 C ARG A 18 -1.981 3.832 -0.810 1.00 0.00 C ATOM 263 O ARG A 18 -2.662 4.814 -0.503 1.00 0.00 O ATOM 264 CB ARG A 18 -0.771 4.472 -2.919 1.00 0.00 C ATOM 265 CG ARG A 18 -1.140 5.943 -3.095 1.00 0.00 C ATOM 266 CD ARG A 18 -1.677 6.225 -4.493 1.00 0.00 C ATOM 267 NE ARG A 18 -2.975 5.578 -4.735 1.00 0.00 N ATOM 268 CZ ARG A 18 -3.899 6.020 -5.601 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.694 7.117 -6.328 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.038 5.355 -5.738 1.00 0.00 N ATOM 0 H ARG A 18 0.356 2.417 -2.390 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.067 4.775 -0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.157 4.278 -3.457 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.544 3.860 -3.384 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.889 6.222 -2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.263 6.563 -2.910 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.779 7.302 -4.630 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.957 5.877 -5.233 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.188 4.732 -4.206 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.822 7.637 -6.232 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.409 7.437 -6.981 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.207 4.513 -5.187 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.745 5.685 -6.395 1.00 0.00 H new ATOM 284 N CYS A 19 -2.382 2.563 -0.606 1.00 0.00 N ATOM 285 CA CYS A 19 -3.692 2.239 -0.035 1.00 0.00 C ATOM 286 C CYS A 19 -3.668 0.916 0.739 1.00 0.00 C ATOM 287 O CYS A 19 -4.007 0.881 1.925 1.00 0.00 O ATOM 288 CB CYS A 19 -4.761 2.179 -1.142 1.00 0.00 C ATOM 289 SG CYS A 19 -4.539 3.389 -2.494 1.00 0.00 S ATOM 0 H CYS A 19 -1.812 1.747 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.943 3.033 0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.765 1.176 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.740 2.337 -0.690 1.00 0.00 H new ATOM 294 N CYS A 20 -3.266 -0.163 0.055 1.00 0.00 N ATOM 295 CA CYS A 20 -3.201 -1.506 0.658 1.00 0.00 C ATOM 296 C CYS A 20 -1.826 -1.764 1.277 1.00 0.00 C ATOM 297 O CYS A 20 -1.737 -1.794 2.522 1.00 0.00 O ATOM 298 CB CYS A 20 -3.519 -2.594 -0.383 1.00 0.00 C ATOM 299 SG CYS A 20 -4.534 -3.985 0.240 1.00 0.00 S ATOM 300 OXT CYS A 20 -0.850 -1.926 0.513 1.00 0.00 O ATOM 0 H CYS A 20 -2.979 -0.134 -0.923 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.952 -1.547 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.038 -2.132 -1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.581 -2.992 -0.769 1.00 0.00 H new TER 305 CYS A 20