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+ -123:sc= 1.24 (180deg=-0.123) 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 7.029 1.790 -2.459 1.00 0.00 N ATOM 2 CA TYR A 1 5.579 1.827 -2.122 1.00 0.00 C ATOM 3 C TYR A 1 5.246 3.084 -1.292 1.00 0.00 C ATOM 4 O TYR A 1 5.590 4.196 -1.704 1.00 0.00 O ATOM 5 CB TYR A 1 5.148 0.517 -1.402 1.00 0.00 C ATOM 6 CG TYR A 1 6.137 -0.004 -0.371 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.207 -0.808 -0.749 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.998 0.308 0.976 1.00 0.00 C ATOM 9 CE1 TYR A 1 8.108 -1.284 0.184 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.895 -0.164 1.915 1.00 0.00 C ATOM 11 CZ TYR A 1 7.948 -0.959 1.514 1.00 0.00 C ATOM 12 OH TYR A 1 8.843 -1.429 2.446 1.00 0.00 O ATOM 0 H1 TYR A 1 7.144 1.739 -3.491 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.491 2.651 -2.101 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.466 0.955 -2.020 1.00 0.00 H new ATOM 0 HA TYR A 1 5.005 1.889 -3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.190 0.688 -0.911 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.987 -0.257 -2.153 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.336 -1.065 -1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.175 0.930 1.294 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.933 -1.907 -0.127 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.772 0.088 2.958 1.00 0.00 H new ATOM 0 HH TYR A 1 8.588 -1.107 3.336 1.00 0.00 H new ATOM 24 N GLU A 2 4.584 2.910 -0.134 1.00 0.00 N ATOM 25 CA GLU A 2 4.198 4.032 0.731 1.00 0.00 C ATOM 26 C GLU A 2 4.416 3.664 2.213 1.00 0.00 C ATOM 27 O GLU A 2 5.157 2.724 2.518 1.00 0.00 O ATOM 28 CB GLU A 2 2.724 4.407 0.457 1.00 0.00 C ATOM 29 CG GLU A 2 2.380 5.879 0.672 1.00 0.00 C ATOM 30 CD GLU A 2 2.876 6.777 -0.448 1.00 0.00 C ATOM 31 OE1 GLU A 2 2.122 6.985 -1.422 1.00 0.00 O ATOM 32 OE2 GLU A 2 4.020 7.272 -0.351 1.00 0.00 O ATOM 0 H GLU A 2 4.305 1.996 0.223 1.00 0.00 H new ATOM 0 HA GLU A 2 4.823 4.897 0.510 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.482 4.140 -0.572 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.086 3.803 1.102 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.299 5.984 0.762 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.812 6.213 1.615 1.00 0.00 H new ATOM 39 N THR A 3 3.774 4.412 3.123 1.00 0.00 N ATOM 40 CA THR A 3 3.898 4.178 4.563 1.00 0.00 C ATOM 41 C THR A 3 2.559 4.334 5.274 1.00 0.00 C ATOM 42 O THR A 3 2.261 3.607 6.226 1.00 0.00 O ATOM 43 CB THR A 3 4.907 5.147 5.209 1.00 0.00 C ATOM 44 OG1 THR A 3 4.782 6.453 4.628 1.00 0.00 O ATOM 45 CG2 THR A 3 6.337 4.644 5.033 1.00 0.00 C ATOM 0 H THR A 3 3.160 5.189 2.881 1.00 0.00 H new ATOM 0 HA THR A 3 4.253 3.153 4.675 1.00 0.00 H new ATOM 0 HB THR A 3 4.686 5.202 6.275 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.427 7.061 5.047 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.029 5.346 5.498 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.440 3.667 5.505 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.565 4.560 3.970 1.00 0.00 H new ATOM 53 N GLY A 4 1.765 5.291 4.793 1.00 0.00 N ATOM 54 CA GLY A 4 0.447 5.574 5.361 1.00 0.00 C ATOM 55 C GLY A 4 -0.571 4.466 5.130 1.00 0.00 C ATOM 56 O GLY A 4 -1.207 4.003 6.081 1.00 0.00 O ATOM 0 H GLY A 4 2.015 5.888 4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.552 5.741 6.433 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.067 6.500 4.930 1.00 0.00 H new ATOM 60 N CYS A 5 -0.721 4.035 3.856 1.00 0.00 N ATOM 61 CA CYS A 5 -1.670 2.968 3.460 1.00 0.00 C ATOM 62 C CYS A 5 -3.108 3.307 3.886 1.00 0.00 C ATOM 63 O CYS A 5 -3.486 3.137 5.053 1.00 0.00 O ATOM 64 CB CYS A 5 -1.229 1.598 4.017 1.00 0.00 C ATOM 65 SG CYS A 5 0.481 1.145 3.569 1.00 0.00 S ATOM 0 H CYS A 5 -0.188 4.417 3.074 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.659 2.905 2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.320 1.610 5.103 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.908 0.829 3.648 1.00 0.00 H new ATOM 70 N LYS A 6 -3.894 3.806 2.922 1.00 0.00 N ATOM 71 CA LYS A 6 -5.292 4.203 3.157 1.00 0.00 C ATOM 72 C LYS A 6 -6.232 2.986 3.277 1.00 0.00 C ATOM 73 O LYS A 6 -6.551 2.555 4.389 1.00 0.00 O ATOM 74 CB LYS A 6 -5.751 5.163 2.044 1.00 0.00 C ATOM 75 CG LYS A 6 -6.809 6.166 2.487 1.00 0.00 C ATOM 76 CD LYS A 6 -7.217 7.085 1.346 1.00 0.00 C ATOM 77 CE LYS A 6 -8.269 8.089 1.789 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.675 8.994 0.679 1.00 0.00 N ATOM 0 H LYS A 6 -3.582 3.946 1.961 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.342 4.721 4.115 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.885 5.707 1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.145 4.578 1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.685 5.633 2.858 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.424 6.761 3.315 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.341 7.615 0.973 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.605 6.490 0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.144 7.557 2.162 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.879 8.682 2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.393 9.663 1.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.845 9.521 0.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.071 8.431 -0.101 1.00 0.00 H new ATOM 92 N ARG A 7 -6.665 2.449 2.134 1.00 0.00 N ATOM 93 CA ARG A 7 -7.565 1.288 2.097 1.00 0.00 C ATOM 94 C ARG A 7 -6.849 0.079 1.484 1.00 0.00 C ATOM 95 O ARG A 7 -6.188 -0.675 2.204 1.00 0.00 O ATOM 96 CB ARG A 7 -8.899 1.621 1.364 1.00 0.00 C ATOM 97 CG ARG A 7 -8.761 2.509 0.126 1.00 0.00 C ATOM 98 CD ARG A 7 -10.115 2.818 -0.491 1.00 0.00 C ATOM 99 NE ARG A 7 -9.996 3.663 -1.684 1.00 0.00 N ATOM 100 CZ ARG A 7 -11.020 4.020 -2.473 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.262 3.614 -2.216 1.00 0.00 N ATOM 102 NH2 ARG A 7 -10.796 4.790 -3.529 1.00 0.00 N ATOM 0 H ARG A 7 -6.405 2.802 1.213 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.835 1.027 3.120 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.375 0.686 1.069 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.569 2.111 2.070 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.263 3.440 0.398 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.129 2.013 -0.610 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.614 1.886 -0.756 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.744 3.318 0.246 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.067 4.004 -1.931 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.448 3.021 -1.407 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.028 3.896 -2.828 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.849 5.107 -3.737 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.570 5.065 -4.133 1.00 0.00 H new ATOM 116 N CYS A 8 -6.991 -0.112 0.164 1.00 0.00 N ATOM 117 CA CYS A 8 -6.321 -1.206 -0.547 1.00 0.00 C ATOM 118 C CYS A 8 -6.128 -0.866 -2.022 1.00 0.00 C ATOM 119 O CYS A 8 -7.100 -0.690 -2.765 1.00 0.00 O ATOM 120 CB CYS A 8 -7.072 -2.536 -0.414 1.00 0.00 C ATOM 121 SG CYS A 8 -6.105 -3.969 -0.998 1.00 0.00 S ATOM 0 H CYS A 8 -7.567 0.481 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.345 -1.326 -0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.343 -2.690 0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.002 -2.479 -0.979 1.00 0.00 H new ATOM 126 N CYS A 9 -4.856 -0.765 -2.428 1.00 0.00 N ATOM 127 CA CYS A 9 -4.501 -0.443 -3.807 1.00 0.00 C ATOM 128 C CYS A 9 -3.657 -1.538 -4.447 1.00 0.00 C ATOM 129 O CYS A 9 -3.992 -2.042 -5.522 1.00 0.00 O ATOM 130 CB CYS A 9 -3.764 0.903 -3.862 1.00 0.00 C ATOM 131 SG CYS A 9 -4.887 2.338 -3.988 1.00 0.00 S ATOM 0 H CYS A 9 -4.054 -0.904 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.426 -0.370 -4.379 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.149 1.009 -2.968 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.087 0.904 -4.717 1.00 0.00 H new ATOM 136 N TYR A 10 -2.565 -1.900 -3.768 1.00 0.00 N ATOM 137 CA TYR A 10 -1.625 -2.924 -4.253 1.00 0.00 C ATOM 138 C TYR A 10 -0.766 -3.473 -3.110 1.00 0.00 C ATOM 139 O TYR A 10 -0.840 -2.985 -1.981 1.00 0.00 O ATOM 140 CB TYR A 10 -0.714 -2.323 -5.333 1.00 0.00 C ATOM 141 CG TYR A 10 -0.983 -2.847 -6.727 1.00 0.00 C ATOM 142 CD1 TYR A 10 -0.379 -4.015 -7.180 1.00 0.00 C ATOM 143 CD2 TYR A 10 -1.837 -2.173 -7.591 1.00 0.00 C ATOM 144 CE1 TYR A 10 -0.621 -4.494 -8.453 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.084 -2.647 -8.865 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.473 -3.807 -9.291 1.00 0.00 C ATOM 147 OH TYR A 10 -1.716 -4.282 -10.560 1.00 0.00 O ATOM 0 H TYR A 10 -2.305 -1.495 -2.869 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.206 -3.745 -4.673 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.835 -1.240 -5.334 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.325 -2.528 -5.073 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.289 -4.556 -6.527 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.316 -1.263 -7.261 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.145 -5.403 -8.790 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.752 -2.112 -9.523 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.339 -3.682 -11.020 1.00 0.00 H new ATOM 157 N LEU A 11 0.041 -4.500 -3.409 1.00 0.00 N ATOM 158 CA LEU A 11 0.927 -5.102 -2.418 1.00 0.00 C ATOM 159 C LEU A 11 2.346 -5.180 -2.963 1.00 0.00 C ATOM 160 O LEU A 11 2.617 -5.917 -3.919 1.00 0.00 O ATOM 161 CB LEU A 11 0.412 -6.494 -2.027 1.00 0.00 C ATOM 162 CG LEU A 11 -1.057 -6.539 -1.596 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.632 -7.921 -1.832 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.209 -6.128 -0.137 1.00 0.00 C ATOM 0 H LEU A 11 0.094 -4.928 -4.333 1.00 0.00 H new ATOM 0 HA LEU A 11 0.939 -4.479 -1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.548 -7.167 -2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.027 -6.878 -1.213 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.616 -5.826 -2.202 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.677 -7.938 -1.521 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.565 -8.167 -2.892 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.069 -8.653 -1.253 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.261 -6.168 0.145 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.638 -6.809 0.494 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.836 -5.112 -0.004 1.00 0.00 H new ATOM 176 N ASP A 12 3.248 -4.401 -2.356 1.00 0.00 N ATOM 177 CA ASP A 12 4.649 -4.359 -2.795 1.00 0.00 C ATOM 178 C ASP A 12 5.513 -5.473 -2.177 1.00 0.00 C ATOM 179 O ASP A 12 5.876 -6.424 -2.876 1.00 0.00 O ATOM 180 CB ASP A 12 5.256 -2.980 -2.515 1.00 0.00 C ATOM 181 CG ASP A 12 5.050 -2.020 -3.670 1.00 0.00 C ATOM 182 OD1 ASP A 12 6.054 -1.625 -4.299 1.00 0.00 O ATOM 183 OD2 ASP A 12 3.886 -1.668 -3.948 1.00 0.00 O ATOM 0 H ASP A 12 3.036 -3.794 -1.564 1.00 0.00 H new ATOM 0 HA ASP A 12 4.645 -4.539 -3.870 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.807 -2.563 -1.614 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.323 -3.087 -2.319 1.00 0.00 H new ATOM 188 N GLU A 13 5.837 -5.360 -0.880 1.00 0.00 N ATOM 189 CA GLU A 13 6.681 -6.354 -0.206 1.00 0.00 C ATOM 190 C GLU A 13 5.964 -6.999 0.974 1.00 0.00 C ATOM 191 O GLU A 13 5.713 -8.208 0.974 1.00 0.00 O ATOM 192 CB GLU A 13 8.011 -5.720 0.248 1.00 0.00 C ATOM 193 CG GLU A 13 8.969 -5.384 -0.892 1.00 0.00 C ATOM 194 CD GLU A 13 9.723 -6.597 -1.409 1.00 0.00 C ATOM 195 OE1 GLU A 13 9.217 -7.257 -2.341 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.819 -6.884 -0.883 1.00 0.00 O ATOM 0 H GLU A 13 5.529 -4.594 -0.281 1.00 0.00 H new ATOM 0 HA GLU A 13 6.897 -7.142 -0.928 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.794 -4.809 0.805 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.509 -6.403 0.936 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.407 -4.936 -1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.685 -4.637 -0.550 1.00 0.00 H new ATOM 203 N TYR A 14 5.642 -6.177 1.970 1.00 0.00 N ATOM 204 CA TYR A 14 4.951 -6.633 3.182 1.00 0.00 C ATOM 205 C TYR A 14 3.435 -6.570 3.010 1.00 0.00 C ATOM 206 O TYR A 14 2.693 -7.263 3.714 1.00 0.00 O ATOM 207 CB TYR A 14 5.373 -5.789 4.389 1.00 0.00 C ATOM 208 CG TYR A 14 6.823 -5.970 4.787 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.818 -5.168 4.242 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.195 -6.944 5.705 1.00 0.00 C ATOM 211 CE1 TYR A 14 9.142 -5.330 4.602 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.517 -7.112 6.070 1.00 0.00 C ATOM 213 CZ TYR A 14 9.486 -6.304 5.516 1.00 0.00 C ATOM 214 OH TYR A 14 10.804 -6.468 5.876 1.00 0.00 O ATOM 0 H TYR A 14 5.850 -5.178 1.964 1.00 0.00 H new ATOM 0 HA TYR A 14 5.235 -7.671 3.355 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.197 -4.737 4.164 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.739 -6.044 5.238 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.552 -4.405 3.525 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.439 -7.580 6.140 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.903 -4.697 4.170 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.790 -7.873 6.786 1.00 0.00 H new ATOM 0 HH TYR A 14 10.877 -7.195 6.529 1.00 0.00 H new ATOM 224 N GLY A 15 2.991 -5.734 2.068 1.00 0.00 N ATOM 225 CA GLY A 15 1.573 -5.580 1.794 1.00 0.00 C ATOM 226 C GLY A 15 1.048 -4.210 2.175 1.00 0.00 C ATOM 227 O GLY A 15 -0.116 -4.079 2.565 1.00 0.00 O ATOM 0 H GLY A 15 3.598 -5.157 1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.392 -5.752 0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.017 -6.342 2.340 1.00 0.00 H new ATOM 231 N CYS A 16 1.909 -3.190 2.064 1.00 0.00 N ATOM 232 CA CYS A 16 1.532 -1.821 2.395 1.00 0.00 C ATOM 233 C CYS A 16 2.021 -0.843 1.327 1.00 0.00 C ATOM 234 O CYS A 16 3.221 -0.736 1.062 1.00 0.00 O ATOM 235 CB CYS A 16 2.079 -1.425 3.772 1.00 0.00 C ATOM 236 SG CYS A 16 0.919 -0.431 4.770 1.00 0.00 S ATOM 0 H CYS A 16 2.873 -3.294 1.746 1.00 0.00 H new ATOM 0 HA CYS A 16 0.444 -1.773 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.335 -2.329 4.324 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.002 -0.861 3.637 1.00 0.00 H new ATOM 241 N ILE A 17 1.060 -0.149 0.718 1.00 0.00 N ATOM 242 CA ILE A 17 1.326 0.851 -0.318 1.00 0.00 C ATOM 243 C ILE A 17 0.413 2.087 -0.094 1.00 0.00 C ATOM 244 O ILE A 17 0.014 2.361 1.040 1.00 0.00 O ATOM 245 CB ILE A 17 1.153 0.216 -1.751 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.840 1.096 -2.827 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.325 -0.044 -2.092 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.803 0.522 -4.234 1.00 0.00 C ATOM 0 H ILE A 17 0.069 -0.265 0.930 1.00 0.00 H new ATOM 0 HA ILE A 17 2.359 1.191 -0.251 1.00 0.00 H new ATOM 0 HB ILE A 17 1.647 -0.755 -1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.361 2.075 -2.836 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.880 1.252 -2.540 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.397 -0.482 -3.088 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.751 -0.732 -1.362 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.875 0.897 -2.068 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.307 1.204 -4.919 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.309 -0.443 -4.247 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.767 0.393 -4.547 1.00 0.00 H new ATOM 260 N ARG A 18 0.103 2.825 -1.174 1.00 0.00 N ATOM 261 CA ARG A 18 -0.747 4.024 -1.136 1.00 0.00 C ATOM 262 C ARG A 18 -2.107 3.761 -0.467 1.00 0.00 C ATOM 263 O ARG A 18 -2.765 4.696 0.000 1.00 0.00 O ATOM 264 CB ARG A 18 -0.964 4.509 -2.577 1.00 0.00 C ATOM 265 CG ARG A 18 -1.401 5.967 -2.700 1.00 0.00 C ATOM 266 CD ARG A 18 -1.970 6.270 -4.081 1.00 0.00 C ATOM 267 NE ARG A 18 -3.247 5.581 -4.323 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.212 6.025 -5.142 1.00 0.00 C ATOM 269 NH1 ARG A 18 -4.072 7.165 -5.817 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.325 5.319 -5.284 1.00 0.00 N ATOM 0 H ARG A 18 0.441 2.601 -2.110 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.241 4.782 -0.538 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.038 4.373 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.716 3.877 -3.049 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.151 6.187 -1.941 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.550 6.620 -2.506 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.115 7.345 -4.184 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.249 5.972 -4.842 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.410 4.702 -3.832 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.220 7.716 -5.716 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.817 7.486 -6.435 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.443 4.445 -4.772 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.063 5.650 -5.905 1.00 0.00 H new ATOM 284 N CYS A 19 -2.508 2.485 -0.428 1.00 0.00 N ATOM 285 CA CYS A 19 -3.784 2.080 0.154 1.00 0.00 C ATOM 286 C CYS A 19 -3.663 0.737 0.875 1.00 0.00 C ATOM 287 O CYS A 19 -3.952 0.645 2.072 1.00 0.00 O ATOM 288 CB CYS A 19 -4.868 2.019 -0.932 1.00 0.00 C ATOM 289 SG CYS A 19 -4.727 3.317 -2.210 1.00 0.00 S ATOM 0 H CYS A 19 -1.957 1.711 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.072 2.827 0.894 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.826 1.043 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.846 2.098 -0.457 1.00 0.00 H new ATOM 294 N CYS A 20 -3.225 -0.295 0.143 1.00 0.00 N ATOM 295 CA CYS A 20 -3.067 -1.645 0.704 1.00 0.00 C ATOM 296 C CYS A 20 -1.658 -1.850 1.267 1.00 0.00 C ATOM 297 O CYS A 20 -1.492 -1.712 2.497 1.00 0.00 O ATOM 298 CB CYS A 20 -3.382 -2.729 -0.344 1.00 0.00 C ATOM 299 SG CYS A 20 -4.508 -4.036 0.261 1.00 0.00 S ATOM 300 OXT CYS A 20 -0.733 -2.142 0.478 1.00 0.00 O ATOM 0 H CYS A 20 -2.973 -0.221 -0.843 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.783 -1.740 1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.827 -2.256 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.449 -3.189 -0.669 1.00 0.00 H new TER 305 CYS A 20