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+ -127:sc= 1.2 (180deg=-0.0445) 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 7.575 1.697 -1.895 1.00 0.00 N ATOM 2 CA TYR A 1 6.101 1.877 -2.013 1.00 0.00 C ATOM 3 C TYR A 1 5.655 3.197 -1.354 1.00 0.00 C ATOM 4 O TYR A 1 6.088 4.273 -1.778 1.00 0.00 O ATOM 5 CB TYR A 1 5.344 0.656 -1.416 1.00 0.00 C ATOM 6 CG TYR A 1 6.013 0.015 -0.209 1.00 0.00 C ATOM 7 CD1 TYR A 1 6.970 -0.981 -0.368 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.690 0.409 1.085 1.00 0.00 C ATOM 9 CE1 TYR A 1 7.585 -1.564 0.723 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.300 -0.170 2.181 1.00 0.00 C ATOM 11 CZ TYR A 1 7.247 -1.155 1.995 1.00 0.00 C ATOM 12 OH TYR A 1 7.857 -1.732 3.085 1.00 0.00 O ATOM 0 H1 TYR A 1 7.979 1.515 -2.836 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.999 2.559 -1.497 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.777 0.891 -1.270 1.00 0.00 H new ATOM 0 HA TYR A 1 5.847 1.936 -3.071 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.341 0.973 -1.131 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.231 -0.099 -2.194 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.238 -1.305 -1.363 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.950 1.181 1.236 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.327 -2.336 0.580 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.036 0.147 3.179 1.00 0.00 H new ATOM 0 HH TYR A 1 7.506 -1.330 3.907 1.00 0.00 H new ATOM 24 N GLU A 2 4.795 3.110 -0.325 1.00 0.00 N ATOM 25 CA GLU A 2 4.281 4.285 0.386 1.00 0.00 C ATOM 26 C GLU A 2 4.225 3.997 1.898 1.00 0.00 C ATOM 27 O GLU A 2 4.603 2.908 2.341 1.00 0.00 O ATOM 28 CB GLU A 2 2.879 4.650 -0.168 1.00 0.00 C ATOM 29 CG GLU A 2 2.443 6.105 0.048 1.00 0.00 C ATOM 30 CD GLU A 2 3.242 7.101 -0.777 1.00 0.00 C ATOM 31 OE1 GLU A 2 2.828 7.393 -1.919 1.00 0.00 O ATOM 32 OE2 GLU A 2 4.278 7.589 -0.279 1.00 0.00 O ATOM 0 H GLU A 2 4.439 2.224 0.034 1.00 0.00 H new ATOM 0 HA GLU A 2 4.946 5.134 0.229 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.864 4.439 -1.237 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.142 3.995 0.297 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.386 6.201 -0.202 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.544 6.354 1.104 1.00 0.00 H new ATOM 39 N THR A 3 3.752 4.977 2.677 1.00 0.00 N ATOM 40 CA THR A 3 3.634 4.833 4.125 1.00 0.00 C ATOM 41 C THR A 3 2.332 5.435 4.615 1.00 0.00 C ATOM 42 O THR A 3 2.032 6.603 4.352 1.00 0.00 O ATOM 43 CB THR A 3 4.808 5.489 4.878 1.00 0.00 C ATOM 44 OG1 THR A 3 5.165 6.729 4.252 1.00 0.00 O ATOM 45 CG2 THR A 3 6.013 4.557 4.900 1.00 0.00 C ATOM 0 H THR A 3 3.444 5.882 2.322 1.00 0.00 H new ATOM 0 HA THR A 3 3.653 3.763 4.334 1.00 0.00 H new ATOM 0 HB THR A 3 4.495 5.684 5.904 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.910 7.139 4.739 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.833 5.035 5.435 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.745 3.627 5.402 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.324 4.340 3.878 1.00 0.00 H new ATOM 53 N GLY A 4 1.573 4.611 5.330 1.00 0.00 N ATOM 54 CA GLY A 4 0.280 5.020 5.852 1.00 0.00 C ATOM 55 C GLY A 4 -0.825 4.072 5.433 1.00 0.00 C ATOM 56 O GLY A 4 -1.618 3.635 6.270 1.00 0.00 O ATOM 0 H GLY A 4 1.835 3.653 5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.326 5.065 6.940 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.048 6.025 5.500 1.00 0.00 H new ATOM 60 N CYS A 5 -0.868 3.747 4.117 1.00 0.00 N ATOM 61 CA CYS A 5 -1.872 2.837 3.527 1.00 0.00 C ATOM 62 C CYS A 5 -3.308 3.264 3.861 1.00 0.00 C ATOM 63 O CYS A 5 -3.813 3.008 4.961 1.00 0.00 O ATOM 64 CB CYS A 5 -1.606 1.378 3.947 1.00 0.00 C ATOM 65 SG CYS A 5 -0.069 0.695 3.247 1.00 0.00 S ATOM 0 H CYS A 5 -0.203 4.112 3.435 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.770 2.901 2.444 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.557 1.323 5.035 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.446 0.758 3.634 1.00 0.00 H new ATOM 70 N LYS A 6 -3.946 3.939 2.894 1.00 0.00 N ATOM 71 CA LYS A 6 -5.325 4.436 3.041 1.00 0.00 C ATOM 72 C LYS A 6 -6.342 3.285 3.180 1.00 0.00 C ATOM 73 O LYS A 6 -6.805 2.993 4.287 1.00 0.00 O ATOM 74 CB LYS A 6 -5.673 5.349 1.851 1.00 0.00 C ATOM 75 CG LYS A 6 -6.679 6.444 2.183 1.00 0.00 C ATOM 76 CD LYS A 6 -6.980 7.309 0.970 1.00 0.00 C ATOM 77 CE LYS A 6 -7.985 8.401 1.300 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.288 9.254 0.118 1.00 0.00 N ATOM 0 H LYS A 6 -3.524 4.156 1.991 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.385 5.014 3.963 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.758 5.811 1.481 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.071 4.737 1.041 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.602 5.993 2.548 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.288 7.067 2.988 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.057 7.760 0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.369 6.686 0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.906 7.948 1.666 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.594 9.023 2.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.977 9.986 0.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.414 9.707 -0.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.685 8.666 -0.642 1.00 0.00 H new ATOM 92 N ARG A 7 -6.673 2.652 2.057 1.00 0.00 N ATOM 93 CA ARG A 7 -7.619 1.530 2.027 1.00 0.00 C ATOM 94 C ARG A 7 -6.928 0.277 1.472 1.00 0.00 C ATOM 95 O ARG A 7 -6.319 -0.480 2.234 1.00 0.00 O ATOM 96 CB ARG A 7 -8.910 1.893 1.233 1.00 0.00 C ATOM 97 CG ARG A 7 -8.685 2.740 -0.023 1.00 0.00 C ATOM 98 CD ARG A 7 -9.996 3.066 -0.726 1.00 0.00 C ATOM 99 NE ARG A 7 -10.781 4.077 -0.003 1.00 0.00 N ATOM 100 CZ ARG A 7 -11.952 4.578 -0.422 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.504 4.178 -1.566 1.00 0.00 N ATOM 102 NH2 ARG A 7 -12.574 5.489 0.315 1.00 0.00 N ATOM 0 H ARG A 7 -6.296 2.899 1.142 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.938 1.313 3.046 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.412 0.969 0.944 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.587 2.429 1.897 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.178 3.666 0.249 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.027 2.206 -0.709 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.786 3.425 -1.734 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.587 2.156 -0.829 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.408 4.422 0.881 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.035 3.478 -2.141 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.396 4.572 -1.867 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.161 5.803 1.193 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.465 5.875 0.003 1.00 0.00 H new ATOM 116 N CYS A 8 -7.037 0.056 0.157 1.00 0.00 N ATOM 117 CA CYS A 8 -6.389 -1.074 -0.513 1.00 0.00 C ATOM 118 C CYS A 8 -6.148 -0.757 -1.986 1.00 0.00 C ATOM 119 O CYS A 8 -7.096 -0.583 -2.761 1.00 0.00 O ATOM 120 CB CYS A 8 -7.193 -2.374 -0.382 1.00 0.00 C ATOM 121 SG CYS A 8 -6.298 -3.845 -0.988 1.00 0.00 S ATOM 0 H CYS A 8 -7.575 0.654 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.433 -1.230 -0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.458 -2.525 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.126 -2.272 -0.936 1.00 0.00 H new ATOM 126 N CYS A 9 -4.866 -0.671 -2.358 1.00 0.00 N ATOM 127 CA CYS A 9 -4.474 -0.363 -3.728 1.00 0.00 C ATOM 128 C CYS A 9 -3.689 -1.498 -4.369 1.00 0.00 C ATOM 129 O CYS A 9 -4.044 -1.970 -5.452 1.00 0.00 O ATOM 130 CB CYS A 9 -3.665 0.944 -3.764 1.00 0.00 C ATOM 131 SG CYS A 9 -4.714 2.435 -3.894 1.00 0.00 S ATOM 0 H CYS A 9 -4.082 -0.812 -1.721 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.386 -0.237 -4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.057 1.013 -2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.978 0.916 -4.610 1.00 0.00 H new ATOM 136 N TYR A 10 -2.627 -1.933 -3.685 1.00 0.00 N ATOM 137 CA TYR A 10 -1.742 -3.002 -4.180 1.00 0.00 C ATOM 138 C TYR A 10 -0.859 -3.558 -3.056 1.00 0.00 C ATOM 139 O TYR A 10 -0.921 -3.085 -1.921 1.00 0.00 O ATOM 140 CB TYR A 10 -0.848 -2.450 -5.304 1.00 0.00 C ATOM 141 CG TYR A 10 -1.178 -2.981 -6.682 1.00 0.00 C ATOM 142 CD1 TYR A 10 -0.695 -4.212 -7.108 1.00 0.00 C ATOM 143 CD2 TYR A 10 -1.969 -2.247 -7.558 1.00 0.00 C ATOM 144 CE1 TYR A 10 -0.992 -4.698 -8.369 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.271 -2.726 -8.818 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.780 -3.951 -9.219 1.00 0.00 C ATOM 147 OH TYR A 10 -2.077 -4.431 -10.474 1.00 0.00 O ATOM 0 H TYR A 10 -2.354 -1.559 -2.776 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.366 -3.811 -4.559 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.931 -1.363 -5.317 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.191 -2.688 -5.075 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.078 -4.799 -6.444 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.354 -1.286 -7.249 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.609 -5.657 -8.686 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.889 -2.144 -9.486 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.643 -3.785 -10.946 1.00 0.00 H new ATOM 157 N LEU A 11 -0.054 -4.584 -3.379 1.00 0.00 N ATOM 158 CA LEU A 11 0.863 -5.182 -2.416 1.00 0.00 C ATOM 159 C LEU A 11 2.278 -5.179 -2.980 1.00 0.00 C ATOM 160 O LEU A 11 2.562 -5.854 -3.977 1.00 0.00 O ATOM 161 CB LEU A 11 0.411 -6.604 -2.068 1.00 0.00 C ATOM 162 CG LEU A 11 -1.043 -6.719 -1.603 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.571 -8.114 -1.873 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.170 -6.365 -0.126 1.00 0.00 C ATOM 0 H LEU A 11 -0.026 -5.012 -4.304 1.00 0.00 H new ATOM 0 HA LEU A 11 0.857 -4.593 -1.499 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.549 -7.239 -2.943 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.060 -6.995 -1.285 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.645 -6.007 -2.169 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.606 -8.183 -1.538 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.521 -8.321 -2.942 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.966 -8.843 -1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.212 -6.454 0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.558 -7.046 0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.831 -5.341 0.033 1.00 0.00 H new ATOM 176 N ASP A 12 3.157 -4.401 -2.340 1.00 0.00 N ATOM 177 CA ASP A 12 4.546 -4.274 -2.791 1.00 0.00 C ATOM 178 C ASP A 12 5.462 -5.373 -2.216 1.00 0.00 C ATOM 179 O ASP A 12 5.848 -6.292 -2.947 1.00 0.00 O ATOM 180 CB ASP A 12 5.076 -2.873 -2.447 1.00 0.00 C ATOM 181 CG ASP A 12 6.185 -2.417 -3.379 1.00 0.00 C ATOM 182 OD1 ASP A 12 7.367 -2.685 -3.073 1.00 0.00 O ATOM 183 OD2 ASP A 12 5.872 -1.792 -4.415 1.00 0.00 O ATOM 0 H ASP A 12 2.932 -3.851 -1.511 1.00 0.00 H new ATOM 0 HA ASP A 12 4.556 -4.408 -3.873 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.254 -2.158 -2.491 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.446 -2.871 -1.422 1.00 0.00 H new ATOM 188 N GLU A 13 5.805 -5.280 -0.922 1.00 0.00 N ATOM 189 CA GLU A 13 6.693 -6.252 -0.285 1.00 0.00 C ATOM 190 C GLU A 13 6.019 -6.954 0.892 1.00 0.00 C ATOM 191 O GLU A 13 5.782 -8.165 0.848 1.00 0.00 O ATOM 192 CB GLU A 13 7.988 -5.560 0.159 1.00 0.00 C ATOM 193 CG GLU A 13 9.230 -6.393 -0.090 1.00 0.00 C ATOM 194 CD GLU A 13 10.494 -5.724 0.412 1.00 0.00 C ATOM 195 OE1 GLU A 13 11.119 -4.976 -0.369 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.859 -5.947 1.585 1.00 0.00 O ATOM 0 H GLU A 13 5.479 -4.540 -0.300 1.00 0.00 H new ATOM 0 HA GLU A 13 6.933 -7.022 -1.018 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.084 -4.611 -0.369 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.922 -5.328 1.222 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.117 -7.361 0.399 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.325 -6.585 -1.159 1.00 0.00 H new ATOM 203 N TYR A 14 5.718 -6.180 1.934 1.00 0.00 N ATOM 204 CA TYR A 14 5.070 -6.696 3.147 1.00 0.00 C ATOM 205 C TYR A 14 3.551 -6.725 2.999 1.00 0.00 C ATOM 206 O TYR A 14 2.865 -7.486 3.689 1.00 0.00 O ATOM 207 CB TYR A 14 5.457 -5.848 4.364 1.00 0.00 C ATOM 208 CG TYR A 14 6.908 -5.986 4.770 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.881 -5.147 4.240 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.304 -6.953 5.684 1.00 0.00 C ATOM 211 CE1 TYR A 14 9.207 -5.270 4.608 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.628 -7.083 6.058 1.00 0.00 C ATOM 213 CZ TYR A 14 9.576 -6.239 5.518 1.00 0.00 C ATOM 214 OH TYR A 14 10.895 -6.364 5.887 1.00 0.00 O ATOM 0 H TYR A 14 5.914 -5.180 1.965 1.00 0.00 H new ATOM 0 HA TYR A 14 5.418 -7.718 3.296 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.249 -4.801 4.146 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.826 -6.130 5.207 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.596 -4.386 3.529 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.565 -7.615 6.110 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.951 -4.611 4.185 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.919 -7.842 6.770 1.00 0.00 H new ATOM 0 HH TYR A 14 10.985 -7.093 6.536 1.00 0.00 H new ATOM 224 N GLY A 15 3.042 -5.889 2.091 1.00 0.00 N ATOM 225 CA GLY A 15 1.613 -5.818 1.839 1.00 0.00 C ATOM 226 C GLY A 15 1.025 -4.448 2.115 1.00 0.00 C ATOM 227 O GLY A 15 -0.187 -4.323 2.311 1.00 0.00 O ATOM 0 H GLY A 15 3.603 -5.255 1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.420 -6.086 0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.104 -6.556 2.459 1.00 0.00 H new ATOM 231 N CYS A 16 1.883 -3.425 2.132 1.00 0.00 N ATOM 232 CA CYS A 16 1.450 -2.054 2.371 1.00 0.00 C ATOM 233 C CYS A 16 2.007 -1.125 1.299 1.00 0.00 C ATOM 234 O CYS A 16 3.202 -1.156 1.000 1.00 0.00 O ATOM 235 CB CYS A 16 1.881 -1.579 3.763 1.00 0.00 C ATOM 236 SG CYS A 16 0.607 -0.611 4.647 1.00 0.00 S ATOM 0 H CYS A 16 2.887 -3.526 1.982 1.00 0.00 H new ATOM 0 HA CYS A 16 0.361 -2.030 2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.146 -2.448 4.366 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.781 -0.972 3.666 1.00 0.00 H new ATOM 241 N ILE A 17 1.118 -0.315 0.724 1.00 0.00 N ATOM 242 CA ILE A 17 1.475 0.645 -0.318 1.00 0.00 C ATOM 243 C ILE A 17 0.727 1.986 -0.075 1.00 0.00 C ATOM 244 O ILE A 17 0.662 2.459 1.063 1.00 0.00 O ATOM 245 CB ILE A 17 1.210 0.028 -1.748 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.883 0.882 -2.853 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.292 -0.175 -2.026 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.789 0.292 -4.249 1.00 0.00 C ATOM 0 H ILE A 17 0.128 -0.307 0.969 1.00 0.00 H new ATOM 0 HA ILE A 17 2.542 0.866 -0.275 1.00 0.00 H new ATOM 0 HB ILE A 17 1.666 -0.962 -1.763 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.426 1.871 -2.859 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.934 1.018 -2.600 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.424 -0.601 -3.021 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.711 -0.853 -1.282 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.805 0.785 -1.972 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.286 0.954 -4.958 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.273 -0.685 -4.265 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.741 0.182 -4.528 1.00 0.00 H new ATOM 260 N ARG A 18 0.179 2.581 -1.143 1.00 0.00 N ATOM 261 CA ARG A 18 -0.558 3.841 -1.082 1.00 0.00 C ATOM 262 C ARG A 18 -1.930 3.659 -0.419 1.00 0.00 C ATOM 263 O ARG A 18 -2.562 4.637 -0.009 1.00 0.00 O ATOM 264 CB ARG A 18 -0.735 4.368 -2.513 1.00 0.00 C ATOM 265 CG ARG A 18 -1.076 5.854 -2.610 1.00 0.00 C ATOM 266 CD ARG A 18 -1.652 6.213 -3.974 1.00 0.00 C ATOM 267 NE ARG A 18 -2.973 5.605 -4.200 1.00 0.00 N ATOM 268 CZ ARG A 18 -3.931 6.128 -4.979 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.744 7.277 -5.625 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.088 5.492 -5.110 1.00 0.00 N ATOM 0 H ARG A 18 0.238 2.192 -2.084 1.00 0.00 H new ATOM 0 HA ARG A 18 0.005 4.552 -0.478 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.184 4.183 -3.070 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.524 3.796 -3.001 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.794 6.114 -1.832 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.179 6.446 -2.427 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.734 7.297 -4.057 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.965 5.884 -4.754 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.174 4.722 -3.730 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.859 7.776 -5.532 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.485 7.658 -6.213 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.244 4.611 -4.620 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.821 5.884 -5.701 1.00 0.00 H new ATOM 284 N CYS A 19 -2.375 2.396 -0.322 1.00 0.00 N ATOM 285 CA CYS A 19 -3.679 2.065 0.254 1.00 0.00 C ATOM 286 C CYS A 19 -3.644 0.708 0.957 1.00 0.00 C ATOM 287 O CYS A 19 -3.965 0.612 2.145 1.00 0.00 O ATOM 288 CB CYS A 19 -4.766 2.075 -0.837 1.00 0.00 C ATOM 289 SG CYS A 19 -4.557 3.382 -2.097 1.00 0.00 S ATOM 0 H CYS A 19 -1.843 1.585 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.920 2.824 0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.773 1.105 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.739 2.197 -0.362 1.00 0.00 H new ATOM 294 N CYS A 20 -3.243 -0.331 0.216 1.00 0.00 N ATOM 295 CA CYS A 20 -3.159 -1.696 0.753 1.00 0.00 C ATOM 296 C CYS A 20 -1.763 -1.981 1.311 1.00 0.00 C ATOM 297 O CYS A 20 -1.616 -1.989 2.551 1.00 0.00 O ATOM 298 CB CYS A 20 -3.522 -2.744 -0.316 1.00 0.00 C ATOM 299 SG CYS A 20 -4.704 -4.009 0.265 1.00 0.00 S ATOM 300 OXT CYS A 20 -0.830 -2.187 0.505 1.00 0.00 O ATOM 0 H CYS A 20 -2.970 -0.252 -0.764 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.883 -1.769 1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.945 -2.235 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.610 -3.238 -0.651 1.00 0.00 H new