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+ -122:sc= 1.31 (180deg=-0.0817) 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 7.359 1.848 -1.897 1.00 0.00 N ATOM 2 CA TYR A 1 5.873 1.946 -1.915 1.00 0.00 C ATOM 3 C TYR A 1 5.399 3.200 -1.156 1.00 0.00 C ATOM 4 O TYR A 1 5.647 4.321 -1.606 1.00 0.00 O ATOM 5 CB TYR A 1 5.220 0.654 -1.345 1.00 0.00 C ATOM 6 CG TYR A 1 6.007 -0.026 -0.233 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.023 -0.928 -0.527 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.734 0.235 1.106 1.00 0.00 C ATOM 9 CE1 TYR A 1 7.744 -1.547 0.477 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.450 -0.381 2.114 1.00 0.00 C ATOM 11 CZ TYR A 1 7.453 -1.270 1.795 1.00 0.00 C ATOM 12 OH TYR A 1 8.168 -1.884 2.797 1.00 0.00 O ATOM 0 H1 TYR A 1 7.717 1.826 -2.873 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.755 2.672 -1.401 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.644 0.977 -1.404 1.00 0.00 H new ATOM 0 HA TYR A 1 5.551 2.044 -2.952 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.228 0.902 -0.968 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.083 -0.057 -2.160 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.253 -1.149 -1.559 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.949 0.931 1.362 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.531 -2.244 0.230 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.224 -0.167 3.148 1.00 0.00 H new ATOM 0 HH TYR A 1 7.839 -1.579 3.668 1.00 0.00 H new ATOM 24 N GLU A 2 4.720 3.006 -0.012 1.00 0.00 N ATOM 25 CA GLU A 2 4.207 4.112 0.803 1.00 0.00 C ATOM 26 C GLU A 2 4.405 3.807 2.300 1.00 0.00 C ATOM 27 O GLU A 2 5.152 2.888 2.656 1.00 0.00 O ATOM 28 CB GLU A 2 2.716 4.350 0.474 1.00 0.00 C ATOM 29 CG GLU A 2 2.257 5.800 0.610 1.00 0.00 C ATOM 30 CD GLU A 2 2.688 6.672 -0.559 1.00 0.00 C ATOM 31 OE1 GLU A 2 3.816 7.205 -0.516 1.00 0.00 O ATOM 32 OE2 GLU A 2 1.895 6.821 -1.513 1.00 0.00 O ATOM 0 H GLU A 2 4.514 2.082 0.369 1.00 0.00 H new ATOM 0 HA GLU A 2 4.761 5.021 0.572 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.525 4.017 -0.546 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.109 3.728 1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.170 5.825 0.694 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.657 6.217 1.534 1.00 0.00 H new ATOM 39 N THR A 3 3.737 4.582 3.165 1.00 0.00 N ATOM 40 CA THR A 3 3.835 4.410 4.617 1.00 0.00 C ATOM 41 C THR A 3 2.481 4.579 5.296 1.00 0.00 C ATOM 42 O THR A 3 2.177 3.898 6.278 1.00 0.00 O ATOM 43 CB THR A 3 4.818 5.418 5.240 1.00 0.00 C ATOM 44 OG1 THR A 3 4.695 6.695 4.596 1.00 0.00 O ATOM 45 CG2 THR A 3 6.256 4.924 5.120 1.00 0.00 C ATOM 0 H THR A 3 3.118 5.340 2.879 1.00 0.00 H new ATOM 0 HA THR A 3 4.199 3.395 4.779 1.00 0.00 H new ATOM 0 HB THR A 3 4.570 5.519 6.297 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.324 7.328 5.002 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.930 5.654 5.568 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.358 3.971 5.639 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.509 4.794 4.068 1.00 0.00 H new ATOM 53 N GLY A 4 1.680 5.497 4.751 1.00 0.00 N ATOM 54 CA GLY A 4 0.349 5.794 5.280 1.00 0.00 C ATOM 55 C GLY A 4 -0.641 4.642 5.154 1.00 0.00 C ATOM 56 O GLY A 4 -1.263 4.254 6.147 1.00 0.00 O ATOM 0 H GLY A 4 1.935 6.053 3.934 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.440 6.068 6.331 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.052 6.663 4.758 1.00 0.00 H new ATOM 60 N CYS A 5 -0.787 4.090 3.927 1.00 0.00 N ATOM 61 CA CYS A 5 -1.718 2.975 3.642 1.00 0.00 C ATOM 62 C CYS A 5 -3.164 3.343 4.020 1.00 0.00 C ATOM 63 O CYS A 5 -3.545 3.302 5.196 1.00 0.00 O ATOM 64 CB CYS A 5 -1.279 1.678 4.354 1.00 0.00 C ATOM 65 SG CYS A 5 0.411 1.130 3.939 1.00 0.00 S ATOM 0 H CYS A 5 -0.264 4.404 3.110 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.687 2.794 2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.345 1.828 5.432 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.979 0.883 4.099 1.00 0.00 H new ATOM 70 N LYS A 6 -3.950 3.722 3.004 1.00 0.00 N ATOM 71 CA LYS A 6 -5.354 4.120 3.188 1.00 0.00 C ATOM 72 C LYS A 6 -6.275 2.897 3.366 1.00 0.00 C ATOM 73 O LYS A 6 -6.615 2.534 4.496 1.00 0.00 O ATOM 74 CB LYS A 6 -5.799 4.996 2.001 1.00 0.00 C ATOM 75 CG LYS A 6 -6.881 6.010 2.350 1.00 0.00 C ATOM 76 CD LYS A 6 -7.277 6.842 1.141 1.00 0.00 C ATOM 77 CE LYS A 6 -8.356 7.853 1.491 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.750 8.674 0.313 1.00 0.00 N ATOM 0 H LYS A 6 -3.634 3.762 2.035 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.434 4.703 4.106 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.931 5.527 1.609 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.165 4.350 1.203 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.757 5.490 2.737 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.523 6.667 3.143 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.401 7.362 0.753 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.635 6.186 0.348 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.231 7.331 1.879 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.997 8.507 2.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.488 9.351 0.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.921 9.192 -0.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.117 8.053 -0.436 1.00 0.00 H new ATOM 92 N ARG A 7 -6.665 2.280 2.250 1.00 0.00 N ATOM 93 CA ARG A 7 -7.533 1.096 2.259 1.00 0.00 C ATOM 94 C ARG A 7 -6.792 -0.087 1.628 1.00 0.00 C ATOM 95 O ARG A 7 -6.191 -0.893 2.343 1.00 0.00 O ATOM 96 CB ARG A 7 -8.900 1.374 1.565 1.00 0.00 C ATOM 97 CG ARG A 7 -8.835 2.279 0.333 1.00 0.00 C ATOM 98 CD ARG A 7 -10.217 2.522 -0.251 1.00 0.00 C ATOM 99 NE ARG A 7 -10.170 3.392 -1.432 1.00 0.00 N ATOM 100 CZ ARG A 7 -11.243 3.788 -2.132 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.470 3.403 -1.789 1.00 0.00 N ATOM 102 NH2 ARG A 7 -11.081 4.577 -3.186 1.00 0.00 N ATOM 0 H ARG A 7 -6.391 2.584 1.316 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.769 0.842 3.292 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.341 0.421 1.273 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.573 1.827 2.293 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.380 3.232 0.603 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.195 1.823 -0.422 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.669 1.568 -0.522 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.856 2.974 0.507 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.255 3.719 -1.743 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.607 2.796 -0.981 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.274 3.715 -2.334 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.145 4.878 -3.459 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.892 4.883 -3.724 1.00 0.00 H new ATOM 116 N CYS A 8 -6.839 -0.183 0.294 1.00 0.00 N ATOM 117 CA CYS A 8 -6.127 -1.228 -0.450 1.00 0.00 C ATOM 118 C CYS A 8 -6.017 -0.873 -1.924 1.00 0.00 C ATOM 119 O CYS A 8 -7.027 -0.687 -2.612 1.00 0.00 O ATOM 120 CB CYS A 8 -6.756 -2.617 -0.291 1.00 0.00 C ATOM 121 SG CYS A 8 -5.624 -3.965 -0.773 1.00 0.00 S ATOM 0 H CYS A 8 -7.369 0.458 -0.297 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.129 -1.276 -0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.059 -2.757 0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.660 -2.673 -0.898 1.00 0.00 H new ATOM 126 N CYS A 9 -4.770 -0.775 -2.388 1.00 0.00 N ATOM 127 CA CYS A 9 -4.474 -0.436 -3.774 1.00 0.00 C ATOM 128 C CYS A 9 -3.650 -1.521 -4.452 1.00 0.00 C ATOM 129 O CYS A 9 -4.000 -1.991 -5.538 1.00 0.00 O ATOM 130 CB CYS A 9 -3.738 0.908 -3.835 1.00 0.00 C ATOM 131 SG CYS A 9 -4.856 2.334 -4.062 1.00 0.00 S ATOM 0 H CYS A 9 -3.942 -0.929 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.419 -0.356 -4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.168 1.044 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.020 0.884 -4.655 1.00 0.00 H new ATOM 136 N TYR A 10 -2.557 -1.909 -3.794 1.00 0.00 N ATOM 137 CA TYR A 10 -1.634 -2.927 -4.309 1.00 0.00 C ATOM 138 C TYR A 10 -0.773 -3.506 -3.181 1.00 0.00 C ATOM 139 O TYR A 10 -0.866 -3.065 -2.032 1.00 0.00 O ATOM 140 CB TYR A 10 -0.735 -2.307 -5.385 1.00 0.00 C ATOM 141 CG TYR A 10 -0.937 -2.892 -6.763 1.00 0.00 C ATOM 142 CD1 TYR A 10 -1.866 -2.345 -7.639 1.00 0.00 C ATOM 143 CD2 TYR A 10 -0.199 -3.988 -7.187 1.00 0.00 C ATOM 144 CE1 TYR A 10 -2.056 -2.878 -8.901 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.382 -4.526 -8.447 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.310 -3.967 -9.299 1.00 0.00 C ATOM 147 OH TYR A 10 -1.495 -4.500 -10.554 1.00 0.00 O ATOM 0 H TYR A 10 -2.284 -1.527 -2.888 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.219 -3.738 -4.743 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.921 -1.234 -5.426 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.307 -2.439 -5.094 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.449 -1.490 -7.330 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.530 -4.428 -6.522 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.784 -2.444 -9.570 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.199 -5.380 -8.762 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.891 -5.262 -10.678 1.00 0.00 H new ATOM 157 N LEU A 11 0.053 -4.508 -3.517 1.00 0.00 N ATOM 158 CA LEU A 11 0.939 -5.142 -2.544 1.00 0.00 C ATOM 159 C LEU A 11 2.362 -5.192 -3.082 1.00 0.00 C ATOM 160 O LEU A 11 2.638 -5.864 -4.082 1.00 0.00 O ATOM 161 CB LEU A 11 0.432 -6.550 -2.211 1.00 0.00 C ATOM 162 CG LEU A 11 -1.042 -6.623 -1.800 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.601 -8.001 -2.087 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.216 -6.261 -0.330 1.00 0.00 C ATOM 0 H LEU A 11 0.122 -4.894 -4.459 1.00 0.00 H new ATOM 0 HA LEU A 11 0.942 -4.551 -1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.584 -7.190 -3.080 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.040 -6.958 -1.404 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.600 -5.896 -2.390 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.649 -8.038 -1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.519 -8.212 -3.153 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.038 -8.746 -1.525 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.271 -6.320 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.646 -6.957 0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.855 -5.247 -0.160 1.00 0.00 H new ATOM 176 N ASP A 12 3.262 -4.461 -2.415 1.00 0.00 N ATOM 177 CA ASP A 12 4.668 -4.399 -2.836 1.00 0.00 C ATOM 178 C ASP A 12 5.533 -5.505 -2.206 1.00 0.00 C ATOM 179 O ASP A 12 5.924 -6.446 -2.902 1.00 0.00 O ATOM 180 CB ASP A 12 5.252 -3.013 -2.538 1.00 0.00 C ATOM 181 CG ASP A 12 4.746 -1.958 -3.498 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.559 -1.433 -4.289 1.00 0.00 O ATOM 183 OD2 ASP A 12 3.535 -1.658 -3.463 1.00 0.00 O ATOM 0 H ASP A 12 3.045 -3.907 -1.587 1.00 0.00 H new ATOM 0 HA ASP A 12 4.685 -4.572 -3.912 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.997 -2.725 -1.518 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.340 -3.060 -2.593 1.00 0.00 H new ATOM 188 N GLU A 13 5.827 -5.393 -0.901 1.00 0.00 N ATOM 189 CA GLU A 13 6.668 -6.370 -0.213 1.00 0.00 C ATOM 190 C GLU A 13 5.934 -7.035 0.950 1.00 0.00 C ATOM 191 O GLU A 13 5.675 -8.241 0.923 1.00 0.00 O ATOM 192 CB GLU A 13 7.960 -5.699 0.269 1.00 0.00 C ATOM 193 CG GLU A 13 9.192 -6.563 0.085 1.00 0.00 C ATOM 194 CD GLU A 13 10.451 -5.912 0.622 1.00 0.00 C ATOM 195 OE1 GLU A 13 11.124 -5.195 -0.147 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.764 -6.118 1.813 1.00 0.00 O ATOM 0 H GLU A 13 5.493 -4.635 -0.307 1.00 0.00 H new ATOM 0 HA GLU A 13 6.919 -7.158 -0.923 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.098 -4.763 -0.272 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.857 -5.446 1.324 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.039 -7.518 0.588 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.324 -6.779 -0.975 1.00 0.00 H new ATOM 203 N TYR A 14 5.607 -6.233 1.963 1.00 0.00 N ATOM 204 CA TYR A 14 4.900 -6.710 3.159 1.00 0.00 C ATOM 205 C TYR A 14 3.387 -6.711 2.948 1.00 0.00 C ATOM 206 O TYR A 14 2.659 -7.438 3.632 1.00 0.00 O ATOM 207 CB TYR A 14 5.255 -5.844 4.372 1.00 0.00 C ATOM 208 CG TYR A 14 6.686 -6.002 4.840 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.025 -6.958 5.788 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.695 -5.192 4.332 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.331 -7.105 6.218 1.00 0.00 C ATOM 212 CE2 TYR A 14 9.003 -5.333 4.757 1.00 0.00 C ATOM 213 CZ TYR A 14 9.315 -6.290 5.699 1.00 0.00 C ATOM 214 OH TYR A 14 10.616 -6.433 6.125 1.00 0.00 O ATOM 0 H TYR A 14 5.823 -5.236 1.981 1.00 0.00 H new ATOM 0 HA TYR A 14 5.220 -7.735 3.344 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.078 -4.798 4.124 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.584 -6.095 5.194 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.256 -7.597 6.196 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.454 -4.441 3.594 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.579 -7.854 6.956 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.776 -4.697 4.353 1.00 0.00 H new ATOM 0 HH TYR A 14 11.185 -5.784 5.661 1.00 0.00 H new ATOM 224 N GLY A 15 2.935 -5.892 1.998 1.00 0.00 N ATOM 225 CA GLY A 15 1.519 -5.797 1.686 1.00 0.00 C ATOM 226 C GLY A 15 0.934 -4.433 1.994 1.00 0.00 C ATOM 227 O GLY A 15 -0.253 -4.326 2.315 1.00 0.00 O ATOM 0 H GLY A 15 3.533 -5.287 1.435 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.370 -6.020 0.630 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.977 -6.555 2.251 1.00 0.00 H new ATOM 231 N CYS A 16 1.770 -3.392 1.894 1.00 0.00 N ATOM 232 CA CYS A 16 1.336 -2.022 2.155 1.00 0.00 C ATOM 233 C CYS A 16 1.879 -1.068 1.097 1.00 0.00 C ATOM 234 O CYS A 16 3.084 -1.034 0.836 1.00 0.00 O ATOM 235 CB CYS A 16 1.785 -1.564 3.548 1.00 0.00 C ATOM 236 SG CYS A 16 0.457 -0.809 4.547 1.00 0.00 S ATOM 0 H CYS A 16 2.752 -3.477 1.633 1.00 0.00 H new ATOM 0 HA CYS A 16 0.247 -2.006 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.189 -2.420 4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.596 -0.845 3.438 1.00 0.00 H new ATOM 241 N ILE A 17 0.967 -0.311 0.489 1.00 0.00 N ATOM 242 CA ILE A 17 1.309 0.674 -0.532 1.00 0.00 C ATOM 243 C ILE A 17 0.478 1.972 -0.326 1.00 0.00 C ATOM 244 O ILE A 17 0.168 2.339 0.811 1.00 0.00 O ATOM 245 CB ILE A 17 1.147 0.065 -1.974 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.947 0.922 -2.997 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.337 -0.104 -2.360 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.732 0.575 -4.464 1.00 0.00 C ATOM 0 H ILE A 17 -0.031 -0.365 0.692 1.00 0.00 H new ATOM 0 HA ILE A 17 2.359 0.948 -0.431 1.00 0.00 H new ATOM 0 HB ILE A 17 1.566 -0.941 -1.984 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.684 1.969 -2.849 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.009 0.825 -2.772 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.406 -0.527 -3.362 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.824 -0.772 -1.650 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.831 0.868 -2.341 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.338 1.234 -5.086 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.025 -0.460 -4.640 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.680 0.703 -4.718 1.00 0.00 H new ATOM 260 N ARG A 18 0.131 2.645 -1.436 1.00 0.00 N ATOM 261 CA ARG A 18 -0.639 3.894 -1.449 1.00 0.00 C ATOM 262 C ARG A 18 -2.005 3.783 -0.758 1.00 0.00 C ATOM 263 O ARG A 18 -2.615 4.804 -0.425 1.00 0.00 O ATOM 264 CB ARG A 18 -0.846 4.310 -2.907 1.00 0.00 C ATOM 265 CG ARG A 18 0.331 5.070 -3.502 1.00 0.00 C ATOM 266 CD ARG A 18 0.211 5.202 -5.015 1.00 0.00 C ATOM 267 NE ARG A 18 0.418 3.920 -5.704 1.00 0.00 N ATOM 268 CZ ARG A 18 0.759 3.793 -6.994 1.00 0.00 C ATOM 269 NH1 ARG A 18 0.941 4.861 -7.768 1.00 0.00 N ATOM 270 NH2 ARG A 18 0.920 2.582 -7.513 1.00 0.00 N ATOM 0 H ARG A 18 0.386 2.325 -2.370 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.070 4.635 -0.888 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.031 3.419 -3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.739 4.931 -2.975 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.387 6.062 -3.054 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.259 4.555 -3.254 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.775 5.592 -5.267 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.942 5.927 -5.374 1.00 0.00 H new ATOM 0 HE ARG A 18 0.293 3.065 -5.161 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.821 5.797 -7.382 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.200 4.743 -8.747 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.784 1.755 -6.931 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.179 2.478 -8.494 1.00 0.00 H new ATOM 284 N CYS A 19 -2.473 2.546 -0.545 1.00 0.00 N ATOM 285 CA CYS A 19 -3.772 2.300 0.081 1.00 0.00 C ATOM 286 C CYS A 19 -3.743 1.058 0.969 1.00 0.00 C ATOM 287 O CYS A 19 -4.149 1.113 2.132 1.00 0.00 O ATOM 288 CB CYS A 19 -4.864 2.164 -0.991 1.00 0.00 C ATOM 289 SG CYS A 19 -4.744 3.400 -2.331 1.00 0.00 S ATOM 0 H CYS A 19 -1.966 1.698 -0.800 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.001 3.156 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.811 1.166 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.840 2.253 -0.514 1.00 0.00 H new ATOM 294 N CYS A 20 -3.242 -0.053 0.416 1.00 0.00 N ATOM 295 CA CYS A 20 -3.162 -1.329 1.148 1.00 0.00 C ATOM 296 C CYS A 20 -1.975 -1.355 2.115 1.00 0.00 C ATOM 297 O CYS A 20 -1.866 -2.325 2.896 1.00 0.00 O ATOM 298 CB CYS A 20 -3.079 -2.517 0.174 1.00 0.00 C ATOM 299 SG CYS A 20 -4.156 -3.923 0.639 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.177 -0.398 2.095 1.00 0.00 O ATOM 0 H CYS A 20 -2.884 -0.097 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.076 -1.420 1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.351 -2.177 -0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.046 -2.863 0.123 1.00 0.00 H new