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+ -129:sc= 1.45 (180deg=-0.217) 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 7.253 1.835 -1.813 1.00 0.00 N ATOM 2 CA TYR A 1 5.773 1.972 -1.886 1.00 0.00 C ATOM 3 C TYR A 1 5.309 3.267 -1.200 1.00 0.00 C ATOM 4 O TYR A 1 5.514 4.360 -1.736 1.00 0.00 O ATOM 5 CB TYR A 1 5.061 0.724 -1.285 1.00 0.00 C ATOM 6 CG TYR A 1 5.734 0.116 -0.055 1.00 0.00 C ATOM 7 CD1 TYR A 1 6.834 -0.727 -0.184 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.268 0.384 1.229 1.00 0.00 C ATOM 9 CE1 TYR A 1 7.448 -1.279 0.924 1.00 0.00 C ATOM 10 CE2 TYR A 1 5.878 -0.166 2.342 1.00 0.00 C ATOM 11 CZ TYR A 1 6.967 -0.995 2.184 1.00 0.00 C ATOM 12 OH TYR A 1 7.576 -1.542 3.290 1.00 0.00 O ATOM 0 H1 TYR A 1 7.631 1.643 -2.763 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.666 2.717 -1.448 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.498 1.049 -1.177 1.00 0.00 H new ATOM 0 HA TYR A 1 5.492 2.033 -2.937 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.040 1.001 -1.020 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.993 -0.042 -2.057 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.215 -0.954 -1.169 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.415 1.033 1.359 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.301 -1.930 0.803 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.502 0.053 3.330 1.00 0.00 H new ATOM 0 HH TYR A 1 7.114 -1.240 4.100 1.00 0.00 H new ATOM 24 N GLU A 2 4.688 3.136 -0.020 1.00 0.00 N ATOM 25 CA GLU A 2 4.192 4.277 0.751 1.00 0.00 C ATOM 26 C GLU A 2 4.469 4.057 2.250 1.00 0.00 C ATOM 27 O GLU A 2 5.305 3.223 2.612 1.00 0.00 O ATOM 28 CB GLU A 2 2.683 4.472 0.480 1.00 0.00 C ATOM 29 CG GLU A 2 2.214 5.923 0.555 1.00 0.00 C ATOM 30 CD GLU A 2 2.545 6.720 -0.695 1.00 0.00 C ATOM 31 OE1 GLU A 2 1.616 7.013 -1.477 1.00 0.00 O ATOM 32 OE2 GLU A 2 3.734 7.051 -0.891 1.00 0.00 O ATOM 0 H GLU A 2 4.517 2.234 0.425 1.00 0.00 H new ATOM 0 HA GLU A 2 4.713 5.183 0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.449 4.077 -0.509 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.117 3.882 1.201 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.136 5.943 0.717 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.675 6.404 1.418 1.00 0.00 H new ATOM 39 N THR A 3 3.767 4.806 3.110 1.00 0.00 N ATOM 40 CA THR A 3 3.935 4.704 4.561 1.00 0.00 C ATOM 41 C THR A 3 2.599 4.784 5.287 1.00 0.00 C ATOM 42 O THR A 3 2.393 4.123 6.310 1.00 0.00 O ATOM 43 CB THR A 3 4.849 5.818 5.105 1.00 0.00 C ATOM 44 OG1 THR A 3 4.591 7.050 4.417 1.00 0.00 O ATOM 45 CG2 THR A 3 6.320 5.443 4.947 1.00 0.00 C ATOM 0 H THR A 3 3.072 5.494 2.820 1.00 0.00 H new ATOM 0 HA THR A 3 4.393 3.732 4.746 1.00 0.00 H new ATOM 0 HB THR A 3 4.633 5.943 6.166 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.176 7.752 4.772 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.944 6.246 5.339 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.523 4.524 5.498 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.545 5.290 3.892 1.00 0.00 H new ATOM 53 N GLY A 4 1.702 5.602 4.738 1.00 0.00 N ATOM 54 CA GLY A 4 0.375 5.805 5.311 1.00 0.00 C ATOM 55 C GLY A 4 -0.567 4.619 5.140 1.00 0.00 C ATOM 56 O GLY A 4 -1.156 4.157 6.121 1.00 0.00 O ATOM 0 H GLY A 4 1.875 6.139 3.888 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.480 6.021 6.374 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.077 6.683 4.850 1.00 0.00 H new ATOM 60 N CYS A 5 -0.711 4.120 3.888 1.00 0.00 N ATOM 61 CA CYS A 5 -1.606 2.985 3.564 1.00 0.00 C ATOM 62 C CYS A 5 -3.054 3.288 3.989 1.00 0.00 C ATOM 63 O CYS A 5 -3.418 3.159 5.165 1.00 0.00 O ATOM 64 CB CYS A 5 -1.101 1.668 4.192 1.00 0.00 C ATOM 65 SG CYS A 5 0.538 1.139 3.583 1.00 0.00 S ATOM 0 H CYS A 5 -0.212 4.491 3.079 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.595 2.853 2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.054 1.787 5.274 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.825 0.879 3.989 1.00 0.00 H new ATOM 70 N LYS A 6 -3.861 3.712 3.007 1.00 0.00 N ATOM 71 CA LYS A 6 -5.266 4.081 3.225 1.00 0.00 C ATOM 72 C LYS A 6 -6.181 2.846 3.372 1.00 0.00 C ATOM 73 O LYS A 6 -6.484 2.427 4.493 1.00 0.00 O ATOM 74 CB LYS A 6 -5.722 5.004 2.076 1.00 0.00 C ATOM 75 CG LYS A 6 -6.904 5.901 2.423 1.00 0.00 C ATOM 76 CD LYS A 6 -7.299 6.780 1.247 1.00 0.00 C ATOM 77 CE LYS A 6 -8.478 7.675 1.593 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.873 8.541 0.448 1.00 0.00 N ATOM 0 H LYS A 6 -3.557 3.809 2.038 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.347 4.617 4.170 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.882 5.630 1.774 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.988 4.390 1.216 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.754 5.287 2.721 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.648 6.528 3.278 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.449 7.394 0.949 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.555 6.153 0.393 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.326 7.059 1.892 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.221 8.299 2.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.680 9.136 0.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.072 9.148 0.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.143 7.945 -0.361 1.00 0.00 H new ATOM 92 N ARG A 7 -6.607 2.283 2.241 1.00 0.00 N ATOM 93 CA ARG A 7 -7.481 1.100 2.223 1.00 0.00 C ATOM 94 C ARG A 7 -6.763 -0.063 1.536 1.00 0.00 C ATOM 95 O ARG A 7 -6.085 -0.851 2.202 1.00 0.00 O ATOM 96 CB ARG A 7 -8.860 1.413 1.569 1.00 0.00 C ATOM 97 CG ARG A 7 -8.812 2.359 0.368 1.00 0.00 C ATOM 98 CD ARG A 7 -10.189 2.546 -0.249 1.00 0.00 C ATOM 99 NE ARG A 7 -10.155 3.443 -1.409 1.00 0.00 N ATOM 100 CZ ARG A 7 -11.190 3.662 -2.235 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.361 3.056 -2.048 1.00 0.00 N ATOM 102 NH2 ARG A 7 -11.046 4.496 -3.256 1.00 0.00 N ATOM 0 H ARG A 7 -6.360 2.629 1.314 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.695 0.806 3.251 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.316 0.474 1.254 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.513 1.846 2.326 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.418 3.326 0.681 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.127 1.963 -0.382 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.585 1.577 -0.552 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.870 2.949 0.501 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.283 3.935 -1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.483 2.412 -1.266 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.136 3.235 -2.687 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.154 4.966 -3.409 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.828 4.668 -3.888 1.00 0.00 H new ATOM 116 N CYS A 8 -6.911 -0.169 0.210 1.00 0.00 N ATOM 117 CA CYS A 8 -6.230 -1.199 -0.578 1.00 0.00 C ATOM 118 C CYS A 8 -6.111 -0.781 -2.033 1.00 0.00 C ATOM 119 O CYS A 8 -7.103 -0.425 -2.676 1.00 0.00 O ATOM 120 CB CYS A 8 -6.898 -2.572 -0.481 1.00 0.00 C ATOM 121 SG CYS A 8 -5.784 -3.935 -0.962 1.00 0.00 S ATOM 0 H CYS A 8 -7.502 0.453 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.234 -1.297 -0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.241 -2.733 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.781 -2.588 -1.120 1.00 0.00 H new ATOM 126 N CYS A 9 -4.875 -0.833 -2.536 1.00 0.00 N ATOM 127 CA CYS A 9 -4.568 -0.452 -3.911 1.00 0.00 C ATOM 128 C CYS A 9 -3.715 -1.504 -4.611 1.00 0.00 C ATOM 129 O CYS A 9 -4.034 -1.942 -5.719 1.00 0.00 O ATOM 130 CB CYS A 9 -3.841 0.898 -3.915 1.00 0.00 C ATOM 131 SG CYS A 9 -4.964 2.333 -4.020 1.00 0.00 S ATOM 0 H CYS A 9 -4.063 -1.140 -2.001 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.507 -0.371 -4.459 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.242 0.981 -3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.149 0.926 -4.757 1.00 0.00 H new ATOM 136 N TYR A 10 -2.632 -1.897 -3.939 1.00 0.00 N ATOM 137 CA TYR A 10 -1.667 -2.873 -4.456 1.00 0.00 C ATOM 138 C TYR A 10 -0.841 -3.478 -3.311 1.00 0.00 C ATOM 139 O TYR A 10 -1.034 -3.121 -2.145 1.00 0.00 O ATOM 140 CB TYR A 10 -0.734 -2.183 -5.467 1.00 0.00 C ATOM 141 CG TYR A 10 -0.941 -2.632 -6.896 1.00 0.00 C ATOM 142 CD1 TYR A 10 -1.814 -1.955 -7.739 1.00 0.00 C ATOM 143 CD2 TYR A 10 -0.262 -3.734 -7.404 1.00 0.00 C ATOM 144 CE1 TYR A 10 -2.004 -2.361 -9.046 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.448 -4.148 -8.709 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.320 -3.458 -9.526 1.00 0.00 C ATOM 147 OH TYR A 10 -1.508 -3.865 -10.826 1.00 0.00 O ATOM 0 H TYR A 10 -2.396 -1.544 -3.011 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.211 -3.679 -4.949 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.885 -1.105 -5.409 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.300 -2.375 -5.182 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.353 -1.097 -7.366 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.422 -4.275 -6.768 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.685 -1.822 -9.688 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.086 -5.007 -9.088 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.952 -4.651 -11.006 1.00 0.00 H new ATOM 157 N LEU A 11 0.058 -4.415 -3.645 1.00 0.00 N ATOM 158 CA LEU A 11 0.921 -5.052 -2.654 1.00 0.00 C ATOM 159 C LEU A 11 2.366 -5.012 -3.125 1.00 0.00 C ATOM 160 O LEU A 11 2.708 -5.595 -4.161 1.00 0.00 O ATOM 161 CB LEU A 11 0.466 -6.492 -2.395 1.00 0.00 C ATOM 162 CG LEU A 11 -1.010 -6.642 -2.011 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.509 -8.027 -2.372 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.214 -6.358 -0.527 1.00 0.00 C ATOM 0 H LEU A 11 0.203 -4.746 -4.599 1.00 0.00 H new ATOM 0 HA LEU A 11 0.849 -4.505 -1.714 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.656 -7.084 -3.290 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.079 -6.914 -1.598 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.591 -5.911 -2.574 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.559 -8.120 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.403 -8.184 -3.445 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.924 -8.775 -1.837 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.269 -6.470 -0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.624 -7.060 0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.895 -5.340 -0.304 1.00 0.00 H new ATOM 176 N ASP A 12 3.210 -4.312 -2.363 1.00 0.00 N ATOM 177 CA ASP A 12 4.624 -4.165 -2.715 1.00 0.00 C ATOM 178 C ASP A 12 5.499 -5.311 -2.170 1.00 0.00 C ATOM 179 O ASP A 12 5.900 -6.194 -2.935 1.00 0.00 O ATOM 180 CB ASP A 12 5.136 -2.801 -2.241 1.00 0.00 C ATOM 181 CG ASP A 12 6.246 -2.253 -3.119 1.00 0.00 C ATOM 182 OD1 ASP A 12 7.427 -2.539 -2.833 1.00 0.00 O ATOM 183 OD2 ASP A 12 5.933 -1.536 -4.094 1.00 0.00 O ATOM 0 H ASP A 12 2.940 -3.839 -1.501 1.00 0.00 H new ATOM 0 HA ASP A 12 4.701 -4.221 -3.801 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.308 -2.092 -2.225 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.499 -2.890 -1.217 1.00 0.00 H new ATOM 188 N GLU A 13 5.789 -5.296 -0.859 1.00 0.00 N ATOM 189 CA GLU A 13 6.641 -6.321 -0.244 1.00 0.00 C ATOM 190 C GLU A 13 5.914 -7.075 0.863 1.00 0.00 C ATOM 191 O GLU A 13 5.651 -8.275 0.744 1.00 0.00 O ATOM 192 CB GLU A 13 7.936 -5.695 0.303 1.00 0.00 C ATOM 193 CG GLU A 13 8.889 -5.207 -0.774 1.00 0.00 C ATOM 194 CD GLU A 13 10.171 -4.634 -0.203 1.00 0.00 C ATOM 195 OE1 GLU A 13 11.138 -5.405 -0.023 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.210 -3.415 0.065 1.00 0.00 O ATOM 0 H GLU A 13 5.447 -4.588 -0.209 1.00 0.00 H new ATOM 0 HA GLU A 13 6.895 -7.039 -1.024 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.677 -4.858 0.951 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.450 -6.430 0.922 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.131 -6.034 -1.442 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.392 -4.446 -1.376 1.00 0.00 H new ATOM 203 N TYR A 14 5.599 -6.350 1.934 1.00 0.00 N ATOM 204 CA TYR A 14 4.913 -6.911 3.104 1.00 0.00 C ATOM 205 C TYR A 14 3.395 -6.889 2.932 1.00 0.00 C ATOM 206 O TYR A 14 2.687 -7.713 3.517 1.00 0.00 O ATOM 207 CB TYR A 14 5.309 -6.145 4.370 1.00 0.00 C ATOM 208 CG TYR A 14 6.790 -6.205 4.685 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.666 -5.250 4.182 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.310 -7.217 5.481 1.00 0.00 C ATOM 211 CE1 TYR A 14 9.018 -5.303 4.466 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.660 -7.276 5.770 1.00 0.00 C ATOM 213 CZ TYR A 14 9.509 -6.317 5.260 1.00 0.00 C ATOM 214 OH TYR A 14 10.854 -6.372 5.546 1.00 0.00 O ATOM 0 H TYR A 14 5.811 -5.356 2.019 1.00 0.00 H new ATOM 0 HA TYR A 14 5.224 -7.951 3.201 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.013 -5.102 4.259 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.751 -6.547 5.216 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.284 -4.454 3.560 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.648 -7.971 5.881 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.686 -4.554 4.068 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.048 -8.069 6.392 1.00 0.00 H new ATOM 0 HH TYR A 14 11.035 -7.147 6.118 1.00 0.00 H new ATOM 224 N GLY A 15 2.916 -5.939 2.129 1.00 0.00 N ATOM 225 CA GLY A 15 1.489 -5.813 1.874 1.00 0.00 C ATOM 226 C GLY A 15 0.976 -4.392 2.009 1.00 0.00 C ATOM 227 O GLY A 15 -0.220 -4.148 1.822 1.00 0.00 O ATOM 0 H GLY A 15 3.495 -5.251 1.648 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.274 -6.175 0.869 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.945 -6.455 2.567 1.00 0.00 H new ATOM 231 N CYS A 16 1.876 -3.455 2.331 1.00 0.00 N ATOM 232 CA CYS A 16 1.505 -2.054 2.479 1.00 0.00 C ATOM 233 C CYS A 16 1.892 -1.277 1.232 1.00 0.00 C ATOM 234 O CYS A 16 3.019 -1.386 0.744 1.00 0.00 O ATOM 235 CB CYS A 16 2.161 -1.437 3.717 1.00 0.00 C ATOM 236 SG CYS A 16 1.020 -0.453 4.749 1.00 0.00 S ATOM 0 H CYS A 16 2.864 -3.648 2.493 1.00 0.00 H new ATOM 0 HA CYS A 16 0.424 -2.000 2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.588 -2.235 4.325 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.987 -0.801 3.399 1.00 0.00 H new ATOM 241 N ILE A 17 0.930 -0.522 0.715 1.00 0.00 N ATOM 242 CA ILE A 17 1.112 0.290 -0.479 1.00 0.00 C ATOM 243 C ILE A 17 0.418 1.663 -0.287 1.00 0.00 C ATOM 244 O ILE A 17 0.100 2.041 0.845 1.00 0.00 O ATOM 245 CB ILE A 17 0.589 -0.518 -1.728 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.576 -0.430 -2.925 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.847 -0.157 -2.138 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.551 0.870 -3.731 1.00 0.00 C ATOM 0 H ILE A 17 -0.005 -0.457 1.117 1.00 0.00 H new ATOM 0 HA ILE A 17 2.166 0.505 -0.656 1.00 0.00 H new ATOM 0 HB ILE A 17 0.547 -1.560 -1.410 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.587 -0.578 -2.546 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.366 -1.257 -3.603 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.139 -0.752 -3.004 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.525 -0.364 -1.310 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.898 0.902 -2.392 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.282 0.812 -4.538 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.557 1.018 -4.152 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.797 1.708 -3.078 1.00 0.00 H new ATOM 260 N ARG A 18 0.192 2.399 -1.388 1.00 0.00 N ATOM 261 CA ARG A 18 -0.472 3.720 -1.366 1.00 0.00 C ATOM 262 C ARG A 18 -1.870 3.683 -0.722 1.00 0.00 C ATOM 263 O ARG A 18 -2.454 4.734 -0.441 1.00 0.00 O ATOM 264 CB ARG A 18 -0.584 4.247 -2.800 1.00 0.00 C ATOM 265 CG ARG A 18 0.728 4.771 -3.372 1.00 0.00 C ATOM 266 CD ARG A 18 0.619 5.058 -4.863 1.00 0.00 C ATOM 267 NE ARG A 18 0.539 3.826 -5.663 1.00 0.00 N ATOM 268 CZ ARG A 18 0.676 3.771 -6.996 1.00 0.00 C ATOM 269 NH1 ARG A 18 0.902 4.871 -7.712 1.00 0.00 N ATOM 270 NH2 ARG A 18 0.585 2.603 -7.615 1.00 0.00 N ATOM 0 H ARG A 18 0.464 2.096 -2.323 1.00 0.00 H new ATOM 0 HA ARG A 18 0.141 4.380 -0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.955 3.448 -3.442 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.325 5.046 -2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.016 5.682 -2.847 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.518 4.040 -3.199 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.265 5.668 -5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.483 5.641 -5.183 1.00 0.00 H new ATOM 0 HE ARG A 18 0.367 2.951 -5.168 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.974 5.776 -7.247 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.003 4.808 -8.725 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.412 1.753 -7.078 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.688 2.554 -8.629 1.00 0.00 H new ATOM 284 N CYS A 19 -2.390 2.468 -0.492 1.00 0.00 N ATOM 285 CA CYS A 19 -3.710 2.274 0.109 1.00 0.00 C ATOM 286 C CYS A 19 -3.734 1.015 0.973 1.00 0.00 C ATOM 287 O CYS A 19 -4.107 1.071 2.147 1.00 0.00 O ATOM 288 CB CYS A 19 -4.805 2.197 -0.967 1.00 0.00 C ATOM 289 SG CYS A 19 -4.607 3.401 -2.326 1.00 0.00 S ATOM 0 H CYS A 19 -1.907 1.599 -0.718 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.912 3.137 0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.816 1.191 -1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.774 2.356 -0.495 1.00 0.00 H new ATOM 294 N CYS A 20 -3.308 -0.112 0.386 1.00 0.00 N ATOM 295 CA CYS A 20 -3.290 -1.410 1.083 1.00 0.00 C ATOM 296 C CYS A 20 -2.129 -1.510 2.081 1.00 0.00 C ATOM 297 O CYS A 20 -2.062 -2.521 2.816 1.00 0.00 O ATOM 298 CB CYS A 20 -3.226 -2.575 0.082 1.00 0.00 C ATOM 299 SG CYS A 20 -4.354 -3.957 0.489 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.308 -0.573 2.130 1.00 0.00 O ATOM 0 H CYS A 20 -2.969 -0.153 -0.575 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.222 -1.479 1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.468 -2.201 -0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.204 -2.952 0.041 1.00 0.00 H new TER 305 CYS A 20