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= 1.23 (180deg=-0.0942) 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 7.106 1.721 -2.363 1.00 0.00 N ATOM 2 CA TYR A 1 5.645 1.784 -2.088 1.00 0.00 C ATOM 3 C TYR A 1 5.291 3.062 -1.301 1.00 0.00 C ATOM 4 O TYR A 1 5.607 4.166 -1.756 1.00 0.00 O ATOM 5 CB TYR A 1 5.167 0.496 -1.357 1.00 0.00 C ATOM 6 CG TYR A 1 6.124 -0.034 -0.301 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.994 0.329 1.035 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.158 -0.897 -0.645 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.866 -0.151 1.993 1.00 0.00 C ATOM 10 CE2 TYR A 1 8.032 -1.382 0.308 1.00 0.00 C ATOM 11 CZ TYR A 1 7.882 -1.007 1.625 1.00 0.00 C ATOM 12 OH TYR A 1 8.752 -1.487 2.577 1.00 0.00 O ATOM 0 H1 TYR A 1 7.262 1.577 -3.381 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.554 2.612 -2.067 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.525 0.930 -1.833 1.00 0.00 H new ATOM 0 HA TYR A 1 5.113 1.833 -3.038 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.205 0.699 -0.886 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.000 -0.285 -2.099 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.198 0.997 1.329 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.280 -1.194 -1.676 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.752 0.143 3.026 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.829 -2.052 0.022 1.00 0.00 H new ATOM 0 HH TYR A 1 9.408 -2.078 2.152 1.00 0.00 H new ATOM 24 N GLU A 2 4.644 2.914 -0.132 1.00 0.00 N ATOM 25 CA GLU A 2 4.243 4.054 0.700 1.00 0.00 C ATOM 26 C GLU A 2 4.481 3.739 2.190 1.00 0.00 C ATOM 27 O GLU A 2 5.246 2.826 2.517 1.00 0.00 O ATOM 28 CB GLU A 2 2.758 4.389 0.427 1.00 0.00 C ATOM 29 CG GLU A 2 2.385 5.861 0.599 1.00 0.00 C ATOM 30 CD GLU A 2 2.851 6.732 -0.556 1.00 0.00 C ATOM 31 OE1 GLU A 2 2.080 6.893 -1.526 1.00 0.00 O ATOM 32 OE2 GLU A 2 3.984 7.252 -0.489 1.00 0.00 O ATOM 0 H GLU A 2 4.387 2.007 0.257 1.00 0.00 H new ATOM 0 HA GLU A 2 4.849 4.924 0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.514 4.085 -0.591 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.138 3.792 1.096 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.303 5.947 0.697 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.820 6.234 1.526 1.00 0.00 H new ATOM 39 N THR A 3 3.829 4.500 3.080 1.00 0.00 N ATOM 40 CA THR A 3 3.967 4.317 4.528 1.00 0.00 C ATOM 41 C THR A 3 2.629 4.466 5.240 1.00 0.00 C ATOM 42 O THR A 3 2.354 3.766 6.219 1.00 0.00 O ATOM 43 CB THR A 3 4.958 5.330 5.133 1.00 0.00 C ATOM 44 OG1 THR A 3 4.798 6.613 4.510 1.00 0.00 O ATOM 45 CG2 THR A 3 6.398 4.856 4.965 1.00 0.00 C ATOM 0 H THR A 3 3.195 5.255 2.817 1.00 0.00 H new ATOM 0 HA THR A 3 4.346 3.305 4.675 1.00 0.00 H new ATOM 0 HB THR A 3 4.743 5.414 6.198 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.431 7.249 4.903 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.076 5.590 5.401 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.527 3.898 5.469 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.622 4.740 3.904 1.00 0.00 H new ATOM 53 N GLY A 4 1.809 5.386 4.731 1.00 0.00 N ATOM 54 CA GLY A 4 0.489 5.657 5.297 1.00 0.00 C ATOM 55 C GLY A 4 -0.507 4.521 5.100 1.00 0.00 C ATOM 56 O GLY A 4 -1.117 4.063 6.069 1.00 0.00 O ATOM 0 H GLY A 4 2.040 5.960 3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.595 5.855 6.364 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.088 6.563 4.843 1.00 0.00 H new ATOM 60 N CYS A 5 -0.665 4.062 3.837 1.00 0.00 N ATOM 61 CA CYS A 5 -1.595 2.967 3.478 1.00 0.00 C ATOM 62 C CYS A 5 -3.034 3.280 3.921 1.00 0.00 C ATOM 63 O CYS A 5 -3.392 3.111 5.093 1.00 0.00 O ATOM 64 CB CYS A 5 -1.115 1.621 4.054 1.00 0.00 C ATOM 65 SG CYS A 5 0.576 1.167 3.543 1.00 0.00 S ATOM 0 H CYS A 5 -0.152 4.440 3.040 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.600 2.884 2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.157 1.666 5.142 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.803 0.836 3.741 1.00 0.00 H new ATOM 70 N LYS A 6 -3.842 3.756 2.964 1.00 0.00 N ATOM 71 CA LYS A 6 -5.242 4.124 3.216 1.00 0.00 C ATOM 72 C LYS A 6 -6.165 2.890 3.288 1.00 0.00 C ATOM 73 O LYS A 6 -6.461 2.399 4.381 1.00 0.00 O ATOM 74 CB LYS A 6 -5.715 5.122 2.141 1.00 0.00 C ATOM 75 CG LYS A 6 -6.787 6.091 2.623 1.00 0.00 C ATOM 76 CD LYS A 6 -7.211 7.048 1.519 1.00 0.00 C ATOM 77 CE LYS A 6 -8.282 8.022 1.994 1.00 0.00 C ATOM 78 NZ LYS A 6 -7.730 9.065 2.905 1.00 0.00 N ATOM 0 H LYS A 6 -3.546 3.896 1.998 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.299 4.603 4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.856 5.693 1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.101 4.565 1.287 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.654 5.531 2.973 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.410 6.659 3.473 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.343 7.606 1.168 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.589 6.479 0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.742 8.503 1.131 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.069 7.471 2.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.494 9.705 3.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.314 8.610 3.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.997 9.609 2.406 1.00 0.00 H new ATOM 92 N ARG A 7 -6.608 2.407 2.125 1.00 0.00 N ATOM 93 CA ARG A 7 -7.495 1.245 2.040 1.00 0.00 C ATOM 94 C ARG A 7 -6.758 0.058 1.392 1.00 0.00 C ATOM 95 O ARG A 7 -5.953 -0.601 2.056 1.00 0.00 O ATOM 96 CB ARG A 7 -8.788 1.630 1.282 1.00 0.00 C ATOM 97 CG ARG A 7 -9.800 0.497 1.145 1.00 0.00 C ATOM 98 CD ARG A 7 -11.196 1.021 0.848 1.00 0.00 C ATOM 99 NE ARG A 7 -12.175 -0.065 0.718 1.00 0.00 N ATOM 100 CZ ARG A 7 -13.485 0.111 0.492 1.00 0.00 C ATOM 101 NH1 ARG A 7 -14.005 1.332 0.365 1.00 0.00 N ATOM 102 NH2 ARG A 7 -14.279 -0.945 0.392 1.00 0.00 N ATOM 0 H ARG A 7 -6.363 2.808 1.220 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.787 0.926 3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.263 2.464 1.799 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.519 1.983 0.286 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.487 -0.176 0.347 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.819 -0.087 2.065 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.507 1.696 1.645 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -11.176 1.603 -0.073 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.834 -1.022 0.806 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.404 2.153 0.439 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -15.004 1.446 0.193 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.893 -1.884 0.487 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -15.276 -0.819 0.220 1.00 0.00 H new ATOM 116 N CYS A 8 -7.050 -0.217 0.111 1.00 0.00 N ATOM 117 CA CYS A 8 -6.398 -1.298 -0.619 1.00 0.00 C ATOM 118 C CYS A 8 -6.152 -0.906 -2.070 1.00 0.00 C ATOM 119 O CYS A 8 -7.094 -0.701 -2.845 1.00 0.00 O ATOM 120 CB CYS A 8 -7.192 -2.604 -0.554 1.00 0.00 C ATOM 121 SG CYS A 8 -6.245 -4.047 -1.142 1.00 0.00 S ATOM 0 H CYS A 8 -7.737 0.301 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.439 -1.471 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.508 -2.779 0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.097 -2.502 -1.153 1.00 0.00 H new ATOM 126 N CYS A 9 -4.867 -0.792 -2.418 1.00 0.00 N ATOM 127 CA CYS A 9 -4.457 -0.416 -3.765 1.00 0.00 C ATOM 128 C CYS A 9 -3.562 -1.470 -4.399 1.00 0.00 C ATOM 129 O CYS A 9 -3.820 -1.918 -5.520 1.00 0.00 O ATOM 130 CB CYS A 9 -3.754 0.946 -3.733 1.00 0.00 C ATOM 131 SG CYS A 9 -4.913 2.353 -3.845 1.00 0.00 S ATOM 0 H CYS A 9 -4.091 -0.957 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.352 -0.343 -4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.178 1.030 -2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.044 1.001 -4.558 1.00 0.00 H new ATOM 136 N TYR A 10 -2.513 -1.863 -3.671 1.00 0.00 N ATOM 137 CA TYR A 10 -1.544 -2.861 -4.149 1.00 0.00 C ATOM 138 C TYR A 10 -0.685 -3.404 -3.003 1.00 0.00 C ATOM 139 O TYR A 10 -0.764 -2.917 -1.871 1.00 0.00 O ATOM 140 CB TYR A 10 -0.635 -2.248 -5.226 1.00 0.00 C ATOM 141 CG TYR A 10 -0.754 -2.918 -6.571 1.00 0.00 C ATOM 142 CD1 TYR A 10 -1.657 -2.457 -7.518 1.00 0.00 C ATOM 143 CD2 TYR A 10 0.037 -4.012 -6.893 1.00 0.00 C ATOM 144 CE1 TYR A 10 -1.769 -3.067 -8.752 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.068 -4.630 -8.124 1.00 0.00 C ATOM 146 CZ TYR A 10 -0.973 -4.153 -9.051 1.00 0.00 C ATOM 147 OH TYR A 10 -1.080 -4.765 -10.279 1.00 0.00 O ATOM 0 H TYR A 10 -2.310 -1.503 -2.739 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.110 -3.689 -4.576 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.876 -1.191 -5.334 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.401 -2.306 -4.891 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.282 -1.607 -7.287 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.746 -4.386 -6.169 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.476 -2.696 -9.479 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.554 -5.481 -8.360 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.448 -5.513 -10.328 1.00 0.00 H new ATOM 157 N LEU A 11 0.121 -4.428 -3.311 1.00 0.00 N ATOM 158 CA LEU A 11 1.016 -5.046 -2.334 1.00 0.00 C ATOM 159 C LEU A 11 2.420 -5.148 -2.918 1.00 0.00 C ATOM 160 O LEU A 11 2.660 -5.922 -3.853 1.00 0.00 O ATOM 161 CB LEU A 11 0.488 -6.427 -1.931 1.00 0.00 C ATOM 162 CG LEU A 11 -0.953 -6.432 -1.422 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.891 -6.936 -2.503 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.077 -7.262 -0.156 1.00 0.00 C ATOM 0 H LEU A 11 0.169 -4.847 -4.240 1.00 0.00 H new ATOM 0 HA LEU A 11 1.056 -4.426 -1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.558 -7.094 -2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.135 -6.837 -1.156 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.237 -5.409 -1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.914 -6.934 -2.127 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.824 -6.286 -3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.610 -7.951 -2.785 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.112 -7.250 0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.775 -8.289 -0.363 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.434 -6.844 0.618 1.00 0.00 H new ATOM 176 N ASP A 12 3.346 -4.349 -2.372 1.00 0.00 N ATOM 177 CA ASP A 12 4.732 -4.333 -2.863 1.00 0.00 C ATOM 178 C ASP A 12 5.625 -5.384 -2.188 1.00 0.00 C ATOM 179 O ASP A 12 6.158 -6.265 -2.870 1.00 0.00 O ATOM 180 CB ASP A 12 5.341 -2.937 -2.704 1.00 0.00 C ATOM 181 CG ASP A 12 4.771 -1.943 -3.696 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.363 -1.780 -4.783 1.00 0.00 O ATOM 183 OD2 ASP A 12 3.732 -1.327 -3.384 1.00 0.00 O ATOM 0 H ASP A 12 3.164 -3.711 -1.597 1.00 0.00 H new ATOM 0 HA ASP A 12 4.688 -4.594 -3.920 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.162 -2.578 -1.690 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.421 -2.998 -2.834 1.00 0.00 H new ATOM 188 N GLU A 13 5.786 -5.292 -0.862 1.00 0.00 N ATOM 189 CA GLU A 13 6.640 -6.220 -0.124 1.00 0.00 C ATOM 190 C GLU A 13 5.856 -6.981 0.944 1.00 0.00 C ATOM 191 O GLU A 13 5.554 -8.167 0.774 1.00 0.00 O ATOM 192 CB GLU A 13 7.823 -5.459 0.494 1.00 0.00 C ATOM 193 CG GLU A 13 9.131 -6.220 0.415 1.00 0.00 C ATOM 194 CD GLU A 13 10.277 -5.485 1.085 1.00 0.00 C ATOM 195 OE1 GLU A 13 10.958 -4.696 0.397 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.491 -5.698 2.297 1.00 0.00 O ATOM 0 H GLU A 13 5.335 -4.584 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 13 7.024 -6.962 -0.824 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.936 -4.502 -0.015 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.600 -5.241 1.538 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.008 -7.196 0.884 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.381 -6.398 -0.631 1.00 0.00 H new ATOM 203 N TYR A 14 5.535 -6.286 2.035 1.00 0.00 N ATOM 204 CA TYR A 14 4.781 -6.866 3.151 1.00 0.00 C ATOM 205 C TYR A 14 3.276 -6.733 2.926 1.00 0.00 C ATOM 206 O TYR A 14 2.484 -7.472 3.519 1.00 0.00 O ATOM 207 CB TYR A 14 5.170 -6.193 4.471 1.00 0.00 C ATOM 208 CG TYR A 14 6.580 -6.504 4.923 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.648 -5.704 4.535 1.00 0.00 C ATOM 210 CD2 TYR A 14 6.843 -7.597 5.740 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.937 -5.985 4.946 1.00 0.00 C ATOM 212 CE2 TYR A 14 8.130 -7.884 6.157 1.00 0.00 C ATOM 213 CZ TYR A 14 9.172 -7.075 5.757 1.00 0.00 C ATOM 214 OH TYR A 14 10.454 -7.357 6.169 1.00 0.00 O ATOM 0 H TYR A 14 5.789 -5.308 2.172 1.00 0.00 H new ATOM 0 HA TYR A 14 5.031 -7.926 3.205 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.063 -5.114 4.363 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.472 -6.507 5.247 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.467 -4.848 3.901 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.029 -8.233 6.055 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.756 -5.354 4.634 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.318 -8.737 6.792 1.00 0.00 H new ATOM 0 HH TYR A 14 10.447 -8.157 6.736 1.00 0.00 H new ATOM 224 N GLY A 15 2.900 -5.785 2.063 1.00 0.00 N ATOM 225 CA GLY A 15 1.501 -5.555 1.750 1.00 0.00 C ATOM 226 C GLY A 15 1.026 -4.182 2.169 1.00 0.00 C ATOM 227 O GLY A 15 -0.083 -4.040 2.692 1.00 0.00 O ATOM 0 H GLY A 15 3.549 -5.169 1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.349 -5.676 0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.893 -6.312 2.246 1.00 0.00 H new ATOM 231 N CYS A 16 1.871 -3.168 1.937 1.00 0.00 N ATOM 232 CA CYS A 16 1.540 -1.791 2.294 1.00 0.00 C ATOM 233 C CYS A 16 2.020 -0.806 1.228 1.00 0.00 C ATOM 234 O CYS A 16 3.218 -0.694 0.954 1.00 0.00 O ATOM 235 CB CYS A 16 2.142 -1.428 3.660 1.00 0.00 C ATOM 236 SG CYS A 16 1.042 -0.425 4.712 1.00 0.00 S ATOM 0 H CYS A 16 2.787 -3.280 1.504 1.00 0.00 H new ATOM 0 HA CYS A 16 0.454 -1.719 2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.396 -2.346 4.189 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.073 -0.883 3.502 1.00 0.00 H new ATOM 241 N ILE A 17 1.054 -0.113 0.628 1.00 0.00 N ATOM 242 CA ILE A 17 1.311 0.907 -0.391 1.00 0.00 C ATOM 243 C ILE A 17 0.385 2.129 -0.141 1.00 0.00 C ATOM 244 O ILE A 17 0.016 2.392 1.006 1.00 0.00 O ATOM 245 CB ILE A 17 1.151 0.303 -1.837 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.857 1.214 -2.878 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.325 0.045 -2.195 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.744 0.751 -4.323 1.00 0.00 C ATOM 0 H ILE A 17 0.064 -0.243 0.836 1.00 0.00 H new ATOM 0 HA ILE A 17 2.342 1.253 -0.319 1.00 0.00 H new ATOM 0 HB ILE A 17 1.639 -0.671 -1.856 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.440 2.218 -2.801 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.913 1.286 -2.617 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.388 -0.371 -3.200 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.754 -0.660 -1.483 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.878 0.983 -2.155 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.269 1.452 -4.972 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.189 -0.239 -4.424 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.693 0.707 -4.610 1.00 0.00 H new ATOM 260 N ARG A 18 0.029 2.872 -1.208 1.00 0.00 N ATOM 261 CA ARG A 18 -0.845 4.057 -1.131 1.00 0.00 C ATOM 262 C ARG A 18 -2.167 3.759 -0.404 1.00 0.00 C ATOM 263 O ARG A 18 -2.820 4.670 0.113 1.00 0.00 O ATOM 264 CB ARG A 18 -1.134 4.545 -2.559 1.00 0.00 C ATOM 265 CG ARG A 18 -1.640 5.984 -2.652 1.00 0.00 C ATOM 266 CD ARG A 18 -2.310 6.259 -3.992 1.00 0.00 C ATOM 267 NE ARG A 18 -3.567 5.510 -4.154 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.604 5.911 -4.902 1.00 0.00 C ATOM 269 NH1 ARG A 18 -4.565 7.060 -5.575 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.690 5.154 -4.976 1.00 0.00 N ATOM 0 H ARG A 18 0.344 2.663 -2.156 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.330 4.826 -0.555 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.223 4.456 -3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.873 3.884 -3.011 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.348 6.174 -1.845 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.807 6.673 -2.513 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.512 7.326 -4.082 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.626 5.995 -4.798 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.655 4.621 -3.661 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.736 7.652 -5.526 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.365 7.348 -6.139 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.733 4.272 -4.465 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.483 5.454 -5.544 1.00 0.00 H new ATOM 284 N CYS A 19 -2.536 2.475 -0.377 1.00 0.00 N ATOM 285 CA CYS A 19 -3.767 2.017 0.257 1.00 0.00 C ATOM 286 C CYS A 19 -3.528 0.678 0.969 1.00 0.00 C ATOM 287 O CYS A 19 -3.319 0.653 2.184 1.00 0.00 O ATOM 288 CB CYS A 19 -4.891 1.923 -0.789 1.00 0.00 C ATOM 289 SG CYS A 19 -4.868 3.270 -2.026 1.00 0.00 S ATOM 0 H CYS A 19 -1.986 1.726 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.080 2.737 1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.813 0.967 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.853 1.931 -0.276 1.00 0.00 H new ATOM 294 N CYS A 20 -3.568 -0.429 0.209 1.00 0.00 N ATOM 295 CA CYS A 20 -3.330 -1.784 0.752 1.00 0.00 C ATOM 296 C CYS A 20 -1.923 -1.922 1.351 1.00 0.00 C ATOM 297 O CYS A 20 -1.819 -1.993 2.594 1.00 0.00 O ATOM 298 CB CYS A 20 -3.537 -2.865 -0.328 1.00 0.00 C ATOM 299 SG CYS A 20 -4.695 -4.190 0.167 1.00 0.00 S ATOM 300 OXT CYS A 20 -0.941 -1.951 0.577 1.00 0.00 O ATOM 0 H CYS A 20 -3.764 -0.415 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.060 -1.931 1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.909 -2.391 -1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.573 -3.311 -0.572 1.00 0.00 H new TER 305 CYS A 20