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+ -121:sc= 1.34 (180deg=-0.102) 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 7.365 1.860 -1.861 1.00 0.00 N ATOM 2 CA TYR A 1 5.880 1.963 -1.900 1.00 0.00 C ATOM 3 C TYR A 1 5.398 3.211 -1.137 1.00 0.00 C ATOM 4 O TYR A 1 5.636 4.336 -1.587 1.00 0.00 O ATOM 5 CB TYR A 1 5.213 0.668 -1.351 1.00 0.00 C ATOM 6 CG TYR A 1 5.973 -0.021 -0.226 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.011 -0.905 -0.502 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.654 0.214 1.108 1.00 0.00 C ATOM 9 CE1 TYR A 1 7.706 -1.532 0.514 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.346 -0.410 2.129 1.00 0.00 C ATOM 11 CZ TYR A 1 7.371 -1.281 1.827 1.00 0.00 C ATOM 12 OH TYR A 1 8.062 -1.902 2.842 1.00 0.00 O ATOM 0 H1 TYR A 1 7.739 1.863 -2.831 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.755 2.669 -1.337 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.639 0.976 -1.387 1.00 0.00 H new ATOM 0 HA TYR A 1 5.575 2.071 -2.941 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.213 0.915 -0.995 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.093 -0.037 -2.173 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.278 -1.105 -1.529 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.852 0.896 1.350 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.508 -2.216 0.280 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.085 -0.216 3.159 1.00 0.00 H new ATOM 0 HH TYR A 1 7.701 -1.615 3.707 1.00 0.00 H new ATOM 24 N GLU A 2 4.726 3.009 0.009 1.00 0.00 N ATOM 25 CA GLU A 2 4.209 4.108 0.829 1.00 0.00 C ATOM 26 C GLU A 2 4.415 3.803 2.325 1.00 0.00 C ATOM 27 O GLU A 2 5.161 2.884 2.678 1.00 0.00 O ATOM 28 CB GLU A 2 2.716 4.338 0.510 1.00 0.00 C ATOM 29 CG GLU A 2 2.256 5.788 0.640 1.00 0.00 C ATOM 30 CD GLU A 2 2.610 6.632 -0.573 1.00 0.00 C ATOM 31 OE1 GLU A 2 3.705 7.232 -0.580 1.00 0.00 O ATOM 32 OE2 GLU A 2 1.791 6.689 -1.515 1.00 0.00 O ATOM 0 H GLU A 2 4.529 2.083 0.388 1.00 0.00 H new ATOM 0 HA GLU A 2 4.758 5.020 0.595 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.518 3.997 -0.506 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.116 3.719 1.176 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.176 5.809 0.789 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.709 6.229 1.528 1.00 0.00 H new ATOM 39 N THR A 3 3.750 4.580 3.192 1.00 0.00 N ATOM 40 CA THR A 3 3.851 4.410 4.644 1.00 0.00 C ATOM 41 C THR A 3 2.499 4.584 5.324 1.00 0.00 C ATOM 42 O THR A 3 2.195 3.906 6.310 1.00 0.00 O ATOM 43 CB THR A 3 4.839 5.419 5.262 1.00 0.00 C ATOM 44 OG1 THR A 3 4.716 6.693 4.615 1.00 0.00 O ATOM 45 CG2 THR A 3 6.276 4.920 5.142 1.00 0.00 C ATOM 0 H THR A 3 3.131 5.339 2.906 1.00 0.00 H new ATOM 0 HA THR A 3 4.213 3.395 4.809 1.00 0.00 H new ATOM 0 HB THR A 3 4.595 5.525 6.319 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.347 7.326 5.017 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.953 5.650 5.586 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.376 3.969 5.664 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.527 4.784 4.090 1.00 0.00 H new ATOM 53 N GLY A 4 1.699 5.501 4.777 1.00 0.00 N ATOM 54 CA GLY A 4 0.369 5.801 5.308 1.00 0.00 C ATOM 55 C GLY A 4 -0.628 4.657 5.173 1.00 0.00 C ATOM 56 O GLY A 4 -1.254 4.268 6.162 1.00 0.00 O ATOM 0 H GLY A 4 1.953 6.054 3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.461 6.066 6.361 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.027 6.676 4.793 1.00 0.00 H new ATOM 60 N CYS A 5 -0.773 4.112 3.942 1.00 0.00 N ATOM 61 CA CYS A 5 -1.713 3.005 3.649 1.00 0.00 C ATOM 62 C CYS A 5 -3.156 3.387 4.020 1.00 0.00 C ATOM 63 O CYS A 5 -3.540 3.356 5.196 1.00 0.00 O ATOM 64 CB CYS A 5 -1.290 1.702 4.362 1.00 0.00 C ATOM 65 SG CYS A 5 0.397 1.137 3.954 1.00 0.00 S ATOM 0 H CYS A 5 -0.244 4.426 3.128 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.677 2.824 2.575 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.360 1.852 5.439 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.997 0.914 4.103 1.00 0.00 H new ATOM 70 N LYS A 6 -3.938 3.767 3.000 1.00 0.00 N ATOM 71 CA LYS A 6 -5.337 4.180 3.185 1.00 0.00 C ATOM 72 C LYS A 6 -6.277 2.967 3.326 1.00 0.00 C ATOM 73 O LYS A 6 -6.645 2.592 4.443 1.00 0.00 O ATOM 74 CB LYS A 6 -5.766 5.093 2.021 1.00 0.00 C ATOM 75 CG LYS A 6 -6.840 6.108 2.391 1.00 0.00 C ATOM 76 CD LYS A 6 -7.221 6.976 1.203 1.00 0.00 C ATOM 77 CE LYS A 6 -8.294 7.988 1.573 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.674 8.843 0.416 1.00 0.00 N ATOM 0 H LYS A 6 -3.622 3.797 2.031 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.411 4.741 4.117 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.891 5.625 1.649 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.133 4.473 1.203 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.723 5.586 2.760 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.481 6.739 3.204 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.338 7.499 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.580 6.345 0.390 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.176 7.464 1.942 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.934 8.618 2.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.408 9.519 0.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.839 9.363 0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.042 8.245 -0.351 1.00 0.00 H new ATOM 92 N ARG A 7 -6.650 2.372 2.194 1.00 0.00 N ATOM 93 CA ARG A 7 -7.530 1.197 2.169 1.00 0.00 C ATOM 94 C ARG A 7 -6.764 0.003 1.597 1.00 0.00 C ATOM 95 O ARG A 7 -6.162 -0.764 2.353 1.00 0.00 O ATOM 96 CB ARG A 7 -8.853 1.479 1.394 1.00 0.00 C ATOM 97 CG ARG A 7 -8.710 2.364 0.154 1.00 0.00 C ATOM 98 CD ARG A 7 -10.055 2.613 -0.508 1.00 0.00 C ATOM 99 NE ARG A 7 -9.933 3.461 -1.700 1.00 0.00 N ATOM 100 CZ ARG A 7 -10.943 3.763 -2.529 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.173 3.296 -2.319 1.00 0.00 N ATOM 102 NH2 ARG A 7 -10.718 4.541 -3.579 1.00 0.00 N ATOM 0 H ARG A 7 -6.354 2.687 1.270 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.830 0.957 3.189 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.287 0.526 1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.561 1.950 2.076 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.259 3.316 0.435 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.035 1.889 -0.558 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.504 1.660 -0.786 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.728 3.087 0.206 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.014 3.848 -1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.361 2.697 -1.515 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.927 3.538 -2.962 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.781 4.906 -3.752 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.482 4.775 -4.214 1.00 0.00 H new ATOM 116 N CYS A 8 -6.787 -0.150 0.267 1.00 0.00 N ATOM 117 CA CYS A 8 -6.047 -1.213 -0.424 1.00 0.00 C ATOM 118 C CYS A 8 -5.995 -0.973 -1.919 1.00 0.00 C ATOM 119 O CYS A 8 -7.023 -0.932 -2.603 1.00 0.00 O ATOM 120 CB CYS A 8 -6.574 -2.617 -0.110 1.00 0.00 C ATOM 121 SG CYS A 8 -5.690 -3.409 1.277 1.00 0.00 S ATOM 0 H CYS A 8 -7.317 0.457 -0.358 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.030 -1.171 -0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.636 -2.557 0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.482 -3.242 -0.998 1.00 0.00 H new ATOM 126 N CYS A 9 -4.764 -0.809 -2.403 1.00 0.00 N ATOM 127 CA CYS A 9 -4.495 -0.548 -3.806 1.00 0.00 C ATOM 128 C CYS A 9 -3.713 -1.686 -4.448 1.00 0.00 C ATOM 129 O CYS A 9 -4.130 -2.240 -5.469 1.00 0.00 O ATOM 130 CB CYS A 9 -3.730 0.775 -3.938 1.00 0.00 C ATOM 131 SG CYS A 9 -4.824 2.223 -4.134 1.00 0.00 S ATOM 0 H CYS A 9 -3.925 -0.855 -1.825 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.446 -0.474 -4.333 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.106 0.916 -3.055 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.060 0.716 -4.796 1.00 0.00 H new ATOM 136 N TYR A 10 -2.579 -2.024 -3.831 1.00 0.00 N ATOM 137 CA TYR A 10 -1.688 -3.083 -4.320 1.00 0.00 C ATOM 138 C TYR A 10 -0.792 -3.612 -3.195 1.00 0.00 C ATOM 139 O TYR A 10 -0.823 -3.096 -2.073 1.00 0.00 O ATOM 140 CB TYR A 10 -0.817 -2.536 -5.460 1.00 0.00 C ATOM 141 CG TYR A 10 -1.182 -3.077 -6.825 1.00 0.00 C ATOM 142 CD1 TYR A 10 -0.628 -4.261 -7.296 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.077 -2.400 -7.643 1.00 0.00 C ATOM 144 CE1 TYR A 10 -0.957 -4.756 -8.543 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.412 -2.889 -8.892 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.850 -4.067 -9.336 1.00 0.00 C ATOM 147 OH TYR A 10 -2.180 -4.557 -10.579 1.00 0.00 O ATOM 0 H TYR A 10 -2.251 -1.572 -2.978 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.301 -3.907 -4.685 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.899 -1.449 -5.477 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.226 -2.774 -5.253 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.071 -4.803 -6.677 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.518 -1.477 -7.298 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.517 -5.678 -8.895 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.110 -2.351 -9.516 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.822 -3.954 -11.009 1.00 0.00 H new ATOM 157 N LEU A 11 -0.008 -4.656 -3.498 1.00 0.00 N ATOM 158 CA LEU A 11 0.909 -5.243 -2.528 1.00 0.00 C ATOM 159 C LEU A 11 2.331 -5.206 -3.069 1.00 0.00 C ATOM 160 O LEU A 11 2.648 -5.870 -4.064 1.00 0.00 O ATOM 161 CB LEU A 11 0.478 -6.678 -2.201 1.00 0.00 C ATOM 162 CG LEU A 11 -0.993 -6.831 -1.806 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.477 -8.235 -2.108 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.202 -6.485 -0.337 1.00 0.00 C ATOM 0 H LEU A 11 0.005 -5.108 -4.412 1.00 0.00 H new ATOM 0 HA LEU A 11 0.881 -4.662 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.674 -7.308 -3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.099 -7.053 -1.388 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.582 -6.131 -2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.525 -8.328 -1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.373 -8.434 -3.175 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.882 -8.954 -1.545 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.255 -6.602 -0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.603 -7.152 0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.898 -5.453 -0.159 1.00 0.00 H new ATOM 176 N ASP A 12 3.182 -4.411 -2.412 1.00 0.00 N ATOM 177 CA ASP A 12 4.576 -4.251 -2.836 1.00 0.00 C ATOM 178 C ASP A 12 5.506 -5.323 -2.233 1.00 0.00 C ATOM 179 O ASP A 12 5.961 -6.215 -2.955 1.00 0.00 O ATOM 180 CB ASP A 12 5.065 -2.836 -2.494 1.00 0.00 C ATOM 181 CG ASP A 12 6.170 -2.355 -3.420 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.848 -1.755 -4.466 1.00 0.00 O ATOM 183 OD2 ASP A 12 7.355 -2.579 -3.097 1.00 0.00 O ATOM 0 H ASP A 12 2.930 -3.869 -1.586 1.00 0.00 H new ATOM 0 HA ASP A 12 4.611 -4.391 -3.916 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.225 -2.143 -2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.426 -2.820 -1.466 1.00 0.00 H new ATOM 188 N GLU A 13 5.782 -5.234 -0.921 1.00 0.00 N ATOM 189 CA GLU A 13 6.674 -6.182 -0.255 1.00 0.00 C ATOM 190 C GLU A 13 5.969 -6.928 0.878 1.00 0.00 C ATOM 191 O GLU A 13 5.777 -8.145 0.805 1.00 0.00 O ATOM 192 CB GLU A 13 7.919 -5.451 0.261 1.00 0.00 C ATOM 193 CG GLU A 13 9.200 -6.241 0.075 1.00 0.00 C ATOM 194 CD GLU A 13 10.411 -5.536 0.655 1.00 0.00 C ATOM 195 OE1 GLU A 13 10.716 -5.762 1.845 1.00 0.00 O ATOM 196 OE2 GLU A 13 11.055 -4.760 -0.080 1.00 0.00 O ATOM 0 H GLU A 13 5.399 -4.515 -0.307 1.00 0.00 H new ATOM 0 HA GLU A 13 6.979 -6.931 -0.986 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.011 -4.496 -0.256 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.788 -5.229 1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.092 -7.217 0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.362 -6.418 -0.988 1.00 0.00 H new ATOM 203 N TYR A 14 5.590 -6.181 1.915 1.00 0.00 N ATOM 204 CA TYR A 14 4.904 -6.741 3.088 1.00 0.00 C ATOM 205 C TYR A 14 3.390 -6.769 2.887 1.00 0.00 C ATOM 206 O TYR A 14 2.686 -7.558 3.524 1.00 0.00 O ATOM 207 CB TYR A 14 5.246 -5.934 4.344 1.00 0.00 C ATOM 208 CG TYR A 14 6.682 -6.089 4.798 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.674 -5.237 4.329 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.042 -7.086 5.694 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.986 -5.375 4.741 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.352 -7.231 6.112 1.00 0.00 C ATOM 213 CZ TYR A 14 9.320 -6.373 5.633 1.00 0.00 C ATOM 214 OH TYR A 14 10.625 -6.514 6.046 1.00 0.00 O ATOM 0 H TYR A 14 5.747 -5.175 1.969 1.00 0.00 H new ATOM 0 HA TYR A 14 5.251 -7.767 3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.047 -4.880 4.152 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.584 -6.241 5.153 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.416 -4.454 3.631 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.287 -7.760 6.071 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.746 -4.705 4.367 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.616 -8.012 6.810 1.00 0.00 H new ATOM 0 HH TYR A 14 10.690 -7.263 6.675 1.00 0.00 H new ATOM 224 N GLY A 15 2.908 -5.900 1.997 1.00 0.00 N ATOM 225 CA GLY A 15 1.488 -5.821 1.701 1.00 0.00 C ATOM 226 C GLY A 15 0.894 -4.454 1.981 1.00 0.00 C ATOM 227 O GLY A 15 -0.314 -4.338 2.207 1.00 0.00 O ATOM 0 H GLY A 15 3.485 -5.243 1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.328 -6.072 0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.958 -6.568 2.292 1.00 0.00 H new ATOM 231 N CYS A 16 1.744 -3.422 1.965 1.00 0.00 N ATOM 232 CA CYS A 16 1.304 -2.053 2.207 1.00 0.00 C ATOM 233 C CYS A 16 1.842 -1.119 1.132 1.00 0.00 C ATOM 234 O CYS A 16 3.041 -1.111 0.847 1.00 0.00 O ATOM 235 CB CYS A 16 1.753 -1.572 3.591 1.00 0.00 C ATOM 236 SG CYS A 16 0.426 -0.798 4.577 1.00 0.00 S ATOM 0 H CYS A 16 2.744 -3.514 1.786 1.00 0.00 H new ATOM 0 HA CYS A 16 0.215 -2.040 2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.156 -2.420 4.145 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.565 -0.856 3.469 1.00 0.00 H new ATOM 241 N ILE A 17 0.933 -0.349 0.537 1.00 0.00 N ATOM 242 CA ILE A 17 1.276 0.615 -0.504 1.00 0.00 C ATOM 243 C ILE A 17 0.476 1.930 -0.291 1.00 0.00 C ATOM 244 O ILE A 17 0.147 2.279 0.847 1.00 0.00 O ATOM 245 CB ILE A 17 1.065 -0.016 -1.933 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.861 0.778 -2.999 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.425 -0.134 -2.303 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.807 0.189 -4.401 1.00 0.00 C ATOM 0 H ILE A 17 -0.061 -0.377 0.764 1.00 0.00 H new ATOM 0 HA ILE A 17 2.333 0.872 -0.437 1.00 0.00 H new ATOM 0 HB ILE A 17 1.455 -1.034 -1.906 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.479 1.798 -3.033 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.903 0.838 -2.685 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.520 -0.574 -3.296 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.931 -0.768 -1.575 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.880 0.856 -2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.392 0.810 -5.079 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.218 -0.820 -4.388 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.772 0.155 -4.742 1.00 0.00 H new ATOM 260 N ARG A 18 0.176 2.641 -1.389 1.00 0.00 N ATOM 261 CA ARG A 18 -0.570 3.906 -1.380 1.00 0.00 C ATOM 262 C ARG A 18 -1.955 3.780 -0.716 1.00 0.00 C ATOM 263 O ARG A 18 -2.579 4.793 -0.387 1.00 0.00 O ATOM 264 CB ARG A 18 -0.737 4.368 -2.834 1.00 0.00 C ATOM 265 CG ARG A 18 -1.034 5.858 -2.998 1.00 0.00 C ATOM 266 CD ARG A 18 -1.743 6.148 -4.316 1.00 0.00 C ATOM 267 NE ARG A 18 -3.103 5.590 -4.353 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.148 6.164 -4.968 1.00 0.00 C ATOM 269 NH1 ARG A 18 -4.017 7.321 -5.613 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.334 5.570 -4.935 1.00 0.00 N ATOM 0 H ARG A 18 0.451 2.346 -2.326 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.007 4.630 -0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.173 4.130 -3.384 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.545 3.797 -3.292 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.653 6.199 -2.168 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.102 6.422 -2.954 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.791 7.226 -4.471 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.160 5.733 -5.138 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.263 4.702 -3.877 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.110 7.787 -5.646 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.823 7.742 -6.075 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.447 4.683 -4.444 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.133 6.000 -5.400 1.00 0.00 H new ATOM 284 N CYS A 19 -2.420 2.538 -0.529 1.00 0.00 N ATOM 285 CA CYS A 19 -3.731 2.272 0.056 1.00 0.00 C ATOM 286 C CYS A 19 -3.704 1.037 0.955 1.00 0.00 C ATOM 287 O CYS A 19 -4.095 1.103 2.125 1.00 0.00 O ATOM 288 CB CYS A 19 -4.775 2.099 -1.058 1.00 0.00 C ATOM 289 SG CYS A 19 -4.612 3.306 -2.422 1.00 0.00 S ATOM 0 H CYS A 19 -1.898 1.698 -0.779 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.004 3.125 0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.693 1.092 -1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.771 2.187 -0.625 1.00 0.00 H new ATOM 294 N CYS A 20 -3.216 -0.077 0.400 1.00 0.00 N ATOM 295 CA CYS A 20 -3.139 -1.365 1.114 1.00 0.00 C ATOM 296 C CYS A 20 -2.000 -1.386 2.137 1.00 0.00 C ATOM 297 O CYS A 20 -1.919 -2.361 2.916 1.00 0.00 O ATOM 298 CB CYS A 20 -2.968 -2.508 0.105 1.00 0.00 C ATOM 299 SG CYS A 20 -3.918 -4.030 0.483 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.210 -0.422 2.160 1.00 0.00 O ATOM 0 H CYS A 20 -2.862 -0.116 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.071 -1.498 1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.265 -2.149 -0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.910 -2.764 0.046 1.00 0.00 H new