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+ -126:sc= 1.2 (180deg=-0.0423) 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 7.584 1.697 -1.892 1.00 0.00 N ATOM 2 CA TYR A 1 6.111 1.878 -2.014 1.00 0.00 C ATOM 3 C TYR A 1 5.665 3.199 -1.356 1.00 0.00 C ATOM 4 O TYR A 1 6.102 4.275 -1.777 1.00 0.00 O ATOM 5 CB TYR A 1 5.350 0.658 -1.422 1.00 0.00 C ATOM 6 CG TYR A 1 6.012 0.016 -0.212 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.686 0.411 1.080 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.968 -0.982 -0.369 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.292 -0.168 2.179 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.576 -1.567 0.726 1.00 0.00 C ATOM 11 CZ TYR A 1 7.235 -1.156 1.997 1.00 0.00 C ATOM 12 OH TYR A 1 7.840 -1.736 3.089 1.00 0.00 O ATOM 0 H1 TYR A 1 7.993 1.532 -2.834 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.006 2.552 -1.477 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.784 0.880 -1.280 1.00 0.00 H new ATOM 0 HA TYR A 1 5.860 1.937 -3.073 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.345 0.976 -1.142 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.241 -0.096 -2.201 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.946 1.184 1.228 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.240 -1.305 -1.363 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.028 0.153 3.176 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.315 -2.342 0.586 1.00 0.00 H new ATOM 0 HH TYR A 1 8.479 -2.415 2.787 1.00 0.00 H new ATOM 24 N GLU A 2 4.802 3.113 -0.330 1.00 0.00 N ATOM 25 CA GLU A 2 4.288 4.289 0.380 1.00 0.00 C ATOM 26 C GLU A 2 4.226 3.999 1.891 1.00 0.00 C ATOM 27 O GLU A 2 4.605 2.910 2.334 1.00 0.00 O ATOM 28 CB GLU A 2 2.887 4.655 -0.179 1.00 0.00 C ATOM 29 CG GLU A 2 2.447 6.108 0.045 1.00 0.00 C ATOM 30 CD GLU A 2 3.256 7.113 -0.760 1.00 0.00 C ATOM 31 OE1 GLU A 2 2.849 7.424 -1.899 1.00 0.00 O ATOM 32 OE2 GLU A 2 4.292 7.587 -0.249 1.00 0.00 O ATOM 0 H GLU A 2 4.444 2.227 0.027 1.00 0.00 H new ATOM 0 HA GLU A 2 4.954 5.138 0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.877 4.451 -1.250 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.149 3.995 0.277 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.394 6.206 -0.218 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.534 6.347 1.105 1.00 0.00 H new ATOM 39 N THR A 3 3.751 4.977 2.671 1.00 0.00 N ATOM 40 CA THR A 3 3.629 4.831 4.119 1.00 0.00 C ATOM 41 C THR A 3 2.324 5.429 4.605 1.00 0.00 C ATOM 42 O THR A 3 2.014 6.593 4.328 1.00 0.00 O ATOM 43 CB THR A 3 4.799 5.486 4.875 1.00 0.00 C ATOM 44 OG1 THR A 3 5.151 6.733 4.260 1.00 0.00 O ATOM 45 CG2 THR A 3 6.009 4.560 4.892 1.00 0.00 C ATOM 0 H THR A 3 3.444 5.883 2.317 1.00 0.00 H new ATOM 0 HA THR A 3 3.649 3.761 4.328 1.00 0.00 H new ATOM 0 HB THR A 3 4.483 5.671 5.902 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.895 7.141 4.750 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.826 5.039 5.431 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.746 3.626 5.389 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.322 4.351 3.869 1.00 0.00 H new ATOM 53 N GLY A 4 1.574 4.610 5.335 1.00 0.00 N ATOM 54 CA GLY A 4 0.280 5.018 5.856 1.00 0.00 C ATOM 55 C GLY A 4 -0.824 4.070 5.433 1.00 0.00 C ATOM 56 O GLY A 4 -1.616 3.627 6.269 1.00 0.00 O ATOM 0 H GLY A 4 1.844 3.657 5.578 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.324 5.061 6.944 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.049 6.024 5.506 1.00 0.00 H new ATOM 60 N CYS A 5 -0.866 3.750 4.117 1.00 0.00 N ATOM 61 CA CYS A 5 -1.868 2.840 3.524 1.00 0.00 C ATOM 62 C CYS A 5 -3.305 3.264 3.859 1.00 0.00 C ATOM 63 O CYS A 5 -3.810 3.004 4.958 1.00 0.00 O ATOM 64 CB CYS A 5 -1.600 1.381 3.939 1.00 0.00 C ATOM 65 SG CYS A 5 -0.054 0.707 3.248 1.00 0.00 S ATOM 0 H CYS A 5 -0.202 4.119 3.437 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.766 2.907 2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.560 1.321 5.027 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.435 0.760 3.616 1.00 0.00 H new ATOM 70 N LYS A 6 -3.945 3.937 2.891 1.00 0.00 N ATOM 71 CA LYS A 6 -5.324 4.432 3.039 1.00 0.00 C ATOM 72 C LYS A 6 -6.339 3.280 3.181 1.00 0.00 C ATOM 73 O LYS A 6 -6.799 2.986 4.289 1.00 0.00 O ATOM 74 CB LYS A 6 -5.675 5.344 1.848 1.00 0.00 C ATOM 75 CG LYS A 6 -6.681 6.438 2.181 1.00 0.00 C ATOM 76 CD LYS A 6 -6.986 7.303 0.966 1.00 0.00 C ATOM 77 CE LYS A 6 -7.995 8.397 1.289 1.00 0.00 C ATOM 78 NZ LYS A 6 -9.376 7.859 1.451 1.00 0.00 N ATOM 0 H LYS A 6 -3.525 4.153 1.987 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.383 5.011 3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.761 5.806 1.476 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.074 4.731 1.040 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.603 5.987 2.548 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.289 7.062 2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.064 7.755 0.601 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.374 6.677 0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.695 8.906 2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.988 9.142 0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.029 8.638 1.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.674 7.395 0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.390 7.167 2.227 1.00 0.00 H new ATOM 92 N ARG A 7 -6.673 2.647 2.058 1.00 0.00 N ATOM 93 CA ARG A 7 -7.617 1.523 2.030 1.00 0.00 C ATOM 94 C ARG A 7 -6.926 0.271 1.474 1.00 0.00 C ATOM 95 O ARG A 7 -6.315 -0.486 2.234 1.00 0.00 O ATOM 96 CB ARG A 7 -8.911 1.885 1.242 1.00 0.00 C ATOM 97 CG ARG A 7 -8.694 2.730 -0.015 1.00 0.00 C ATOM 98 CD ARG A 7 -10.008 3.039 -0.712 1.00 0.00 C ATOM 99 NE ARG A 7 -9.812 3.837 -1.928 1.00 0.00 N ATOM 100 CZ ARG A 7 -10.786 4.174 -2.787 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.046 3.791 -2.583 1.00 0.00 N ATOM 102 NH2 ARG A 7 -10.493 4.900 -3.857 1.00 0.00 N ATOM 0 H ARG A 7 -6.300 2.895 1.142 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.933 1.304 3.050 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.414 0.961 0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.585 2.422 1.909 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.195 3.661 0.253 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.033 2.200 -0.701 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.511 2.106 -0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.664 3.577 -0.027 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.867 4.159 -2.135 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.283 3.232 -1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.774 4.057 -3.247 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.532 5.199 -4.023 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.229 5.160 -4.514 1.00 0.00 H new ATOM 116 N CYS A 8 -7.038 0.051 0.158 1.00 0.00 N ATOM 117 CA CYS A 8 -6.389 -1.079 -0.514 1.00 0.00 C ATOM 118 C CYS A 8 -6.147 -0.759 -1.987 1.00 0.00 C ATOM 119 O CYS A 8 -7.096 -0.582 -2.761 1.00 0.00 O ATOM 120 CB CYS A 8 -7.196 -2.377 -0.386 1.00 0.00 C ATOM 121 SG CYS A 8 -6.300 -3.849 -0.989 1.00 0.00 S ATOM 0 H CYS A 8 -7.579 0.649 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.433 -1.237 -0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.465 -2.527 0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.127 -2.274 -0.943 1.00 0.00 H new ATOM 126 N CYS A 9 -4.866 -0.673 -2.357 1.00 0.00 N ATOM 127 CA CYS A 9 -4.473 -0.362 -3.728 1.00 0.00 C ATOM 128 C CYS A 9 -3.685 -1.496 -4.369 1.00 0.00 C ATOM 129 O CYS A 9 -4.039 -1.967 -5.452 1.00 0.00 O ATOM 130 CB CYS A 9 -3.666 0.944 -3.760 1.00 0.00 C ATOM 131 SG CYS A 9 -4.714 2.436 -3.890 1.00 0.00 S ATOM 0 H CYS A 9 -4.082 -0.816 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.384 -0.236 -4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.060 1.011 -2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.977 0.917 -4.604 1.00 0.00 H new ATOM 136 N TYR A 10 -2.624 -1.929 -3.686 1.00 0.00 N ATOM 137 CA TYR A 10 -1.736 -2.994 -4.180 1.00 0.00 C ATOM 138 C TYR A 10 -0.857 -3.555 -3.056 1.00 0.00 C ATOM 139 O TYR A 10 -0.922 -3.084 -1.918 1.00 0.00 O ATOM 140 CB TYR A 10 -0.838 -2.437 -5.297 1.00 0.00 C ATOM 141 CG TYR A 10 -1.162 -2.963 -6.679 1.00 0.00 C ATOM 142 CD1 TYR A 10 -1.955 -2.230 -7.552 1.00 0.00 C ATOM 143 CD2 TYR A 10 -0.671 -4.189 -7.111 1.00 0.00 C ATOM 144 CE1 TYR A 10 -2.252 -2.705 -8.816 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.962 -4.671 -8.373 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.753 -3.924 -9.221 1.00 0.00 C ATOM 147 OH TYR A 10 -2.045 -4.400 -10.479 1.00 0.00 O ATOM 0 H TYR A 10 -2.353 -1.555 -2.777 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.358 -3.802 -4.564 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.922 -1.350 -5.306 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.200 -2.675 -5.065 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.346 -1.273 -7.239 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.051 -4.775 -6.449 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.872 -2.124 -9.483 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.573 -5.626 -8.693 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.615 -5.271 -10.607 1.00 0.00 H new ATOM 157 N LEU A 11 -0.052 -4.579 -3.379 1.00 0.00 N ATOM 158 CA LEU A 11 0.860 -5.182 -2.414 1.00 0.00 C ATOM 159 C LEU A 11 2.276 -5.184 -2.977 1.00 0.00 C ATOM 160 O LEU A 11 2.562 -5.864 -3.969 1.00 0.00 O ATOM 161 CB LEU A 11 0.402 -6.602 -2.065 1.00 0.00 C ATOM 162 CG LEU A 11 -1.052 -6.710 -1.598 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.582 -8.107 -1.848 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.179 -6.333 -0.126 1.00 0.00 C ATOM 0 H LEU A 11 -0.020 -5.003 -4.306 1.00 0.00 H new ATOM 0 HA LEU A 11 0.854 -4.594 -1.496 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.536 -7.238 -2.940 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.051 -6.996 -1.283 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.653 -6.007 -2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.617 -8.169 -1.511 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.533 -8.329 -2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.978 -8.829 -1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.221 -6.417 0.183 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.567 -7.005 0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.840 -5.307 0.017 1.00 0.00 H new ATOM 176 N ASP A 12 3.155 -4.404 -2.340 1.00 0.00 N ATOM 177 CA ASP A 12 4.545 -4.278 -2.787 1.00 0.00 C ATOM 178 C ASP A 12 5.458 -5.382 -2.213 1.00 0.00 C ATOM 179 O ASP A 12 5.839 -6.303 -2.944 1.00 0.00 O ATOM 180 CB ASP A 12 5.078 -2.880 -2.441 1.00 0.00 C ATOM 181 CG ASP A 12 6.189 -2.424 -3.372 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.877 -1.798 -4.406 1.00 0.00 O ATOM 183 OD2 ASP A 12 7.369 -2.695 -3.065 1.00 0.00 O ATOM 0 H ASP A 12 2.928 -3.851 -1.514 1.00 0.00 H new ATOM 0 HA ASP A 12 4.557 -4.409 -3.869 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.258 -2.163 -2.484 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.448 -2.881 -1.416 1.00 0.00 H new ATOM 188 N GLU A 13 5.804 -5.288 -0.919 1.00 0.00 N ATOM 189 CA GLU A 13 6.688 -6.262 -0.283 1.00 0.00 C ATOM 190 C GLU A 13 6.014 -6.959 0.897 1.00 0.00 C ATOM 191 O GLU A 13 5.774 -8.170 0.857 1.00 0.00 O ATOM 192 CB GLU A 13 7.987 -5.574 0.158 1.00 0.00 C ATOM 193 CG GLU A 13 9.225 -6.411 -0.091 1.00 0.00 C ATOM 194 CD GLU A 13 10.493 -5.745 0.409 1.00 0.00 C ATOM 195 OE1 GLU A 13 11.120 -5.002 -0.373 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.856 -5.967 1.584 1.00 0.00 O ATOM 0 H GLU A 13 5.482 -4.546 -0.298 1.00 0.00 H new ATOM 0 HA GLU A 13 6.922 -7.034 -1.016 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.085 -4.626 -0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.923 -5.340 1.221 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.110 -7.378 0.399 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.319 -6.605 -1.160 1.00 0.00 H new ATOM 203 N TYR A 14 5.714 -6.180 1.936 1.00 0.00 N ATOM 204 CA TYR A 14 5.066 -6.690 3.151 1.00 0.00 C ATOM 205 C TYR A 14 3.546 -6.719 3.001 1.00 0.00 C ATOM 206 O TYR A 14 2.860 -7.478 3.693 1.00 0.00 O ATOM 207 CB TYR A 14 5.450 -5.834 4.362 1.00 0.00 C ATOM 208 CG TYR A 14 6.903 -5.966 4.769 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.301 -6.926 5.691 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.873 -5.130 4.232 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.626 -7.049 6.066 1.00 0.00 C ATOM 212 CE2 TYR A 14 9.200 -5.247 4.601 1.00 0.00 C ATOM 213 CZ TYR A 14 9.571 -6.208 5.517 1.00 0.00 C ATOM 214 OH TYR A 14 10.891 -6.327 5.887 1.00 0.00 O ATOM 0 H TYR A 14 5.911 -5.180 1.962 1.00 0.00 H new ATOM 0 HA TYR A 14 5.415 -7.711 3.306 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.239 -4.788 4.137 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.819 -6.112 5.206 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.563 -7.587 6.122 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.586 -4.376 3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.919 -7.800 6.785 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.942 -4.589 4.174 1.00 0.00 H new ATOM 0 HH TYR A 14 11.426 -5.661 5.408 1.00 0.00 H new ATOM 224 N GLY A 15 3.039 -5.886 2.090 1.00 0.00 N ATOM 225 CA GLY A 15 1.611 -5.814 1.835 1.00 0.00 C ATOM 226 C GLY A 15 1.023 -4.446 2.113 1.00 0.00 C ATOM 227 O GLY A 15 -0.187 -4.321 2.321 1.00 0.00 O ATOM 0 H GLY A 15 3.602 -5.254 1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.420 -6.080 0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.101 -6.554 2.452 1.00 0.00 H new ATOM 231 N CYS A 16 1.883 -3.421 2.122 1.00 0.00 N ATOM 232 CA CYS A 16 1.450 -2.050 2.364 1.00 0.00 C ATOM 233 C CYS A 16 2.008 -1.121 1.293 1.00 0.00 C ATOM 234 O CYS A 16 3.203 -1.154 0.992 1.00 0.00 O ATOM 235 CB CYS A 16 1.882 -1.577 3.755 1.00 0.00 C ATOM 236 SG CYS A 16 0.611 -0.611 4.641 1.00 0.00 S ATOM 0 H CYS A 16 2.886 -3.521 1.963 1.00 0.00 H new ATOM 0 HA CYS A 16 0.361 -2.025 2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.147 -2.446 4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.782 -0.970 3.657 1.00 0.00 H new ATOM 241 N ILE A 17 1.121 -0.308 0.720 1.00 0.00 N ATOM 242 CA ILE A 17 1.478 0.654 -0.321 1.00 0.00 C ATOM 243 C ILE A 17 0.732 1.996 -0.074 1.00 0.00 C ATOM 244 O ILE A 17 0.677 2.471 1.062 1.00 0.00 O ATOM 245 CB ILE A 17 1.215 0.042 -1.753 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.880 0.903 -2.855 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.287 -0.170 -2.028 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.791 0.314 -4.252 1.00 0.00 C ATOM 0 H ILE A 17 0.131 -0.298 0.966 1.00 0.00 H new ATOM 0 HA ILE A 17 2.545 0.873 -0.278 1.00 0.00 H new ATOM 0 HB ILE A 17 1.678 -0.945 -1.773 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.414 1.888 -2.859 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.930 1.048 -2.601 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.418 -0.592 -3.024 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.700 -0.854 -1.286 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.806 0.786 -1.968 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.282 0.982 -4.960 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.283 -0.658 -4.269 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.744 0.195 -4.531 1.00 0.00 H new ATOM 260 N ARG A 18 0.174 2.587 -1.139 1.00 0.00 N ATOM 261 CA ARG A 18 -0.564 3.847 -1.073 1.00 0.00 C ATOM 262 C ARG A 18 -1.937 3.659 -0.411 1.00 0.00 C ATOM 263 O ARG A 18 -2.571 4.635 -0.001 1.00 0.00 O ATOM 264 CB ARG A 18 -0.741 4.380 -2.503 1.00 0.00 C ATOM 265 CG ARG A 18 -1.082 5.867 -2.591 1.00 0.00 C ATOM 266 CD ARG A 18 -1.692 6.225 -3.941 1.00 0.00 C ATOM 267 NE ARG A 18 -3.023 5.627 -4.129 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.016 6.181 -4.840 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.859 7.357 -5.445 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.178 5.550 -4.942 1.00 0.00 N ATOM 0 H ARG A 18 0.225 2.196 -2.080 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.002 4.557 -0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.178 4.198 -3.061 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.530 3.810 -2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.780 6.128 -1.795 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.180 6.458 -2.431 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.768 7.309 -4.027 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.029 5.888 -4.738 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.204 4.726 -3.687 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.971 7.853 -5.372 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.627 7.761 -5.981 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.312 4.650 -4.481 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.938 5.965 -5.481 1.00 0.00 H new ATOM 284 N CYS A 19 -2.379 2.396 -0.316 1.00 0.00 N ATOM 285 CA CYS A 19 -3.683 2.061 0.258 1.00 0.00 C ATOM 286 C CYS A 19 -3.645 0.703 0.961 1.00 0.00 C ATOM 287 O CYS A 19 -3.962 0.607 2.149 1.00 0.00 O ATOM 288 CB CYS A 19 -4.768 2.071 -0.834 1.00 0.00 C ATOM 289 SG CYS A 19 -4.562 3.381 -2.091 1.00 0.00 S ATOM 0 H CYS A 19 -1.845 1.587 -0.633 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.928 2.818 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.772 1.102 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.742 2.189 -0.360 1.00 0.00 H new ATOM 294 N CYS A 20 -3.248 -0.335 0.216 1.00 0.00 N ATOM 295 CA CYS A 20 -3.162 -1.702 0.754 1.00 0.00 C ATOM 296 C CYS A 20 -1.765 -1.984 1.311 1.00 0.00 C ATOM 297 O CYS A 20 -1.619 -2.001 2.550 1.00 0.00 O ATOM 298 CB CYS A 20 -3.524 -2.750 -0.313 1.00 0.00 C ATOM 299 SG CYS A 20 -4.708 -4.014 0.267 1.00 0.00 S ATOM 300 OXT CYS A 20 -0.831 -2.180 0.504 1.00 0.00 O ATOM 0 H CYS A 20 -2.980 -0.256 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.885 -1.776 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.946 -2.241 -1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.612 -3.246 -0.646 1.00 0.00 H new