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+ -123:sc= 1.23 (180deg=-0.0465) 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 7.297 1.855 -2.185 1.00 0.00 N ATOM 2 CA TYR A 1 5.817 1.926 -2.039 1.00 0.00 C ATOM 3 C TYR A 1 5.407 3.183 -1.249 1.00 0.00 C ATOM 4 O TYR A 1 5.693 4.302 -1.685 1.00 0.00 O ATOM 5 CB TYR A 1 5.261 0.626 -1.391 1.00 0.00 C ATOM 6 CG TYR A 1 6.139 0.026 -0.302 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.940 0.338 1.039 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.170 -0.850 -0.621 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.740 -0.204 2.026 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.973 -1.399 0.361 1.00 0.00 C ATOM 11 CZ TYR A 1 7.755 -1.071 1.683 1.00 0.00 C ATOM 12 OH TYR A 1 8.554 -1.614 2.663 1.00 0.00 O ATOM 0 H1 TYR A 1 7.544 1.808 -3.194 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.729 2.701 -1.762 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.653 1.006 -1.701 1.00 0.00 H new ATOM 0 HA TYR A 1 5.375 2.006 -3.032 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.279 0.839 -0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.117 -0.119 -2.173 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.146 1.016 1.313 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.347 -1.106 -1.655 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.571 0.050 3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.767 -2.081 0.095 1.00 0.00 H new ATOM 0 HH TYR A 1 9.220 -2.205 2.252 1.00 0.00 H new ATOM 24 N GLU A 2 4.740 2.998 -0.097 1.00 0.00 N ATOM 25 CA GLU A 2 4.287 4.111 0.743 1.00 0.00 C ATOM 26 C GLU A 2 4.506 3.777 2.231 1.00 0.00 C ATOM 27 O GLU A 2 5.261 2.856 2.558 1.00 0.00 O ATOM 28 CB GLU A 2 2.799 4.405 0.447 1.00 0.00 C ATOM 29 CG GLU A 2 2.386 5.866 0.621 1.00 0.00 C ATOM 30 CD GLU A 2 2.825 6.750 -0.535 1.00 0.00 C ATOM 31 OE1 GLU A 2 2.050 6.889 -1.503 1.00 0.00 O ATOM 32 OE2 GLU A 2 3.944 7.300 -0.468 1.00 0.00 O ATOM 0 H GLU A 2 4.503 2.078 0.273 1.00 0.00 H new ATOM 0 HA GLU A 2 4.869 5.004 0.514 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.580 4.100 -0.576 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.184 3.788 1.102 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.302 5.922 0.722 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.813 6.250 1.547 1.00 0.00 H new ATOM 39 N THR A 3 3.845 4.531 3.121 1.00 0.00 N ATOM 40 CA THR A 3 3.963 4.330 4.567 1.00 0.00 C ATOM 41 C THR A 3 2.616 4.476 5.264 1.00 0.00 C ATOM 42 O THR A 3 2.327 3.772 6.236 1.00 0.00 O ATOM 43 CB THR A 3 4.948 5.333 5.198 1.00 0.00 C ATOM 44 OG1 THR A 3 4.804 6.621 4.584 1.00 0.00 O ATOM 45 CG2 THR A 3 6.387 4.852 5.048 1.00 0.00 C ATOM 0 H THR A 3 3.218 5.292 2.858 1.00 0.00 H new ATOM 0 HA THR A 3 4.336 3.315 4.705 1.00 0.00 H new ATOM 0 HB THR A 3 4.716 5.410 6.260 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.433 7.251 4.994 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.062 5.578 5.501 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.502 3.889 5.545 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.627 4.745 3.990 1.00 0.00 H new ATOM 53 N GLY A 4 1.805 5.400 4.748 1.00 0.00 N ATOM 54 CA GLY A 4 0.477 5.672 5.297 1.00 0.00 C ATOM 55 C GLY A 4 -0.516 4.534 5.101 1.00 0.00 C ATOM 56 O GLY A 4 -1.130 4.078 6.070 1.00 0.00 O ATOM 0 H GLY A 4 2.048 5.977 3.943 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.571 5.880 6.363 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.079 6.573 4.830 1.00 0.00 H new ATOM 60 N CYS A 5 -0.673 4.071 3.839 1.00 0.00 N ATOM 61 CA CYS A 5 -1.606 2.976 3.481 1.00 0.00 C ATOM 62 C CYS A 5 -3.045 3.301 3.915 1.00 0.00 C ATOM 63 O CYS A 5 -3.409 3.147 5.087 1.00 0.00 O ATOM 64 CB CYS A 5 -1.137 1.631 4.076 1.00 0.00 C ATOM 65 SG CYS A 5 0.549 1.153 3.571 1.00 0.00 S ATOM 0 H CYS A 5 -0.158 4.445 3.042 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.603 2.882 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.177 1.691 5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.833 0.848 3.774 1.00 0.00 H new ATOM 70 N LYS A 6 -3.846 3.772 2.949 1.00 0.00 N ATOM 71 CA LYS A 6 -5.245 4.151 3.191 1.00 0.00 C ATOM 72 C LYS A 6 -6.177 2.926 3.258 1.00 0.00 C ATOM 73 O LYS A 6 -6.492 2.443 4.349 1.00 0.00 O ATOM 74 CB LYS A 6 -5.703 5.151 2.113 1.00 0.00 C ATOM 75 CG LYS A 6 -6.769 6.131 2.586 1.00 0.00 C ATOM 76 CD LYS A 6 -7.178 7.089 1.477 1.00 0.00 C ATOM 77 CE LYS A 6 -8.243 8.072 1.943 1.00 0.00 C ATOM 78 NZ LYS A 6 -7.688 9.112 2.856 1.00 0.00 N ATOM 0 H LYS A 6 -3.545 3.900 1.983 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.304 4.631 4.168 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.837 5.713 1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.089 4.596 1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.643 5.580 2.933 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.391 6.698 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.303 7.639 1.130 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.555 6.521 0.627 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.694 8.555 1.076 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.038 7.529 2.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.448 9.759 3.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.281 8.655 3.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.947 9.649 2.361 1.00 0.00 H new ATOM 92 N ARG A 7 -6.605 2.440 2.092 1.00 0.00 N ATOM 93 CA ARG A 7 -7.499 1.284 2.001 1.00 0.00 C ATOM 94 C ARG A 7 -6.759 0.087 1.372 1.00 0.00 C ATOM 95 O ARG A 7 -5.957 -0.563 2.048 1.00 0.00 O ATOM 96 CB ARG A 7 -8.777 1.674 1.221 1.00 0.00 C ATOM 97 CG ARG A 7 -9.795 0.547 1.072 1.00 0.00 C ATOM 98 CD ARG A 7 -11.184 1.078 0.761 1.00 0.00 C ATOM 99 NE ARG A 7 -12.167 -0.002 0.619 1.00 0.00 N ATOM 100 CZ ARG A 7 -13.470 0.180 0.361 1.00 0.00 C ATOM 101 NH1 ARG A 7 -13.980 1.402 0.211 1.00 0.00 N ATOM 102 NH2 ARG A 7 -14.270 -0.872 0.253 1.00 0.00 N ATOM 0 H ARG A 7 -6.344 2.834 1.188 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.810 0.973 2.998 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.254 2.513 1.727 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.490 2.021 0.228 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.477 -0.127 0.276 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.827 -0.038 1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.500 1.754 1.556 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -11.151 1.662 -0.159 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.835 -0.961 0.724 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.376 2.220 0.292 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -14.974 1.519 0.015 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.893 -1.813 0.366 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -15.262 -0.740 0.057 1.00 0.00 H new ATOM 116 N CYS A 8 -7.046 -0.204 0.093 1.00 0.00 N ATOM 117 CA CYS A 8 -6.396 -1.298 -0.620 1.00 0.00 C ATOM 118 C CYS A 8 -6.156 -0.929 -2.076 1.00 0.00 C ATOM 119 O CYS A 8 -7.102 -0.740 -2.851 1.00 0.00 O ATOM 120 CB CYS A 8 -7.192 -2.602 -0.528 1.00 0.00 C ATOM 121 SG CYS A 8 -6.254 -4.056 -1.105 1.00 0.00 S ATOM 0 H CYS A 8 -7.728 0.310 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.435 -1.465 -0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.498 -2.762 0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.103 -2.507 -1.119 1.00 0.00 H new ATOM 126 N CYS A 9 -4.875 -0.818 -2.431 1.00 0.00 N ATOM 127 CA CYS A 9 -4.470 -0.462 -3.783 1.00 0.00 C ATOM 128 C CYS A 9 -3.623 -1.551 -4.423 1.00 0.00 C ATOM 129 O CYS A 9 -3.923 -2.012 -5.527 1.00 0.00 O ATOM 130 CB CYS A 9 -3.717 0.875 -3.768 1.00 0.00 C ATOM 131 SG CYS A 9 -4.829 2.320 -3.906 1.00 0.00 S ATOM 0 H CYS A 9 -4.096 -0.972 -1.790 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.370 -0.357 -4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.142 0.952 -2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.002 0.893 -4.591 1.00 0.00 H new ATOM 136 N TYR A 10 -2.569 -1.958 -3.713 1.00 0.00 N ATOM 137 CA TYR A 10 -1.634 -2.987 -4.192 1.00 0.00 C ATOM 138 C TYR A 10 -0.779 -3.534 -3.046 1.00 0.00 C ATOM 139 O TYR A 10 -0.848 -3.040 -1.916 1.00 0.00 O ATOM 140 CB TYR A 10 -0.714 -2.398 -5.274 1.00 0.00 C ATOM 141 CG TYR A 10 -0.959 -2.950 -6.662 1.00 0.00 C ATOM 142 CD1 TYR A 10 -1.769 -2.275 -7.566 1.00 0.00 C ATOM 143 CD2 TYR A 10 -0.376 -4.144 -7.070 1.00 0.00 C ATOM 144 CE1 TYR A 10 -1.993 -2.772 -8.835 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.595 -4.648 -8.338 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.404 -3.960 -9.216 1.00 0.00 C ATOM 147 OH TYR A 10 -1.624 -4.459 -10.479 1.00 0.00 O ATOM 0 H TYR A 10 -2.337 -1.587 -2.792 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.221 -3.805 -4.610 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.844 -1.316 -5.297 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.323 -2.588 -4.997 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.232 -1.345 -7.271 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.258 -4.687 -6.385 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.626 -2.234 -9.525 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.134 -5.577 -8.639 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.136 -5.302 -10.587 1.00 0.00 H new ATOM 157 N LEU A 11 0.017 -4.568 -3.347 1.00 0.00 N ATOM 158 CA LEU A 11 0.908 -5.178 -2.368 1.00 0.00 C ATOM 159 C LEU A 11 2.327 -5.206 -2.920 1.00 0.00 C ATOM 160 O LEU A 11 2.629 -5.955 -3.856 1.00 0.00 O ATOM 161 CB LEU A 11 0.420 -6.588 -2.015 1.00 0.00 C ATOM 162 CG LEU A 11 -1.056 -6.677 -1.621 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.591 -8.069 -1.891 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.255 -6.292 -0.160 1.00 0.00 C ATOM 0 H LEU A 11 0.057 -4.998 -4.271 1.00 0.00 H new ATOM 0 HA LEU A 11 0.905 -4.586 -1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.593 -7.242 -2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.025 -6.971 -1.193 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.617 -5.969 -2.231 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.642 -8.117 -1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.492 -8.297 -2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.024 -8.796 -1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.312 -6.364 0.094 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.682 -6.968 0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.913 -5.269 -0.003 1.00 0.00 H new ATOM 176 N ASP A 12 3.189 -4.367 -2.338 1.00 0.00 N ATOM 177 CA ASP A 12 4.582 -4.254 -2.786 1.00 0.00 C ATOM 178 C ASP A 12 5.492 -5.353 -2.201 1.00 0.00 C ATOM 179 O ASP A 12 5.915 -6.251 -2.934 1.00 0.00 O ATOM 180 CB ASP A 12 5.119 -2.856 -2.457 1.00 0.00 C ATOM 181 CG ASP A 12 6.191 -2.396 -3.431 1.00 0.00 C ATOM 182 OD1 ASP A 12 7.383 -2.666 -3.172 1.00 0.00 O ATOM 183 OD2 ASP A 12 5.837 -1.767 -4.450 1.00 0.00 O ATOM 0 H ASP A 12 2.948 -3.757 -1.557 1.00 0.00 H new ATOM 0 HA ASP A 12 4.593 -4.401 -3.866 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.295 -2.143 -2.467 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.528 -2.857 -1.447 1.00 0.00 H new ATOM 188 N GLU A 13 5.787 -5.280 -0.894 1.00 0.00 N ATOM 189 CA GLU A 13 6.661 -6.254 -0.246 1.00 0.00 C ATOM 190 C GLU A 13 5.945 -6.982 0.889 1.00 0.00 C ATOM 191 O GLU A 13 5.757 -8.201 0.835 1.00 0.00 O ATOM 192 CB GLU A 13 7.930 -5.559 0.265 1.00 0.00 C ATOM 193 CG GLU A 13 9.188 -6.379 0.058 1.00 0.00 C ATOM 194 CD GLU A 13 10.424 -5.707 0.623 1.00 0.00 C ATOM 195 OE1 GLU A 13 11.076 -4.943 -0.119 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.740 -5.944 1.808 1.00 0.00 O ATOM 0 H GLU A 13 5.431 -4.555 -0.271 1.00 0.00 H new ATOM 0 HA GLU A 13 6.942 -7.005 -0.985 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.041 -4.601 -0.244 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.815 -5.344 1.327 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.063 -7.354 0.528 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.331 -6.555 -1.008 1.00 0.00 H new ATOM 203 N TYR A 14 5.553 -6.219 1.906 1.00 0.00 N ATOM 204 CA TYR A 14 4.851 -6.757 3.075 1.00 0.00 C ATOM 205 C TYR A 14 3.337 -6.674 2.892 1.00 0.00 C ATOM 206 O TYR A 14 2.586 -7.428 3.516 1.00 0.00 O ATOM 207 CB TYR A 14 5.264 -6.006 4.344 1.00 0.00 C ATOM 208 CG TYR A 14 6.694 -6.263 4.769 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.006 -7.305 5.634 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.730 -5.463 4.305 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.309 -7.543 6.023 1.00 0.00 C ATOM 212 CE2 TYR A 14 9.038 -5.694 4.690 1.00 0.00 C ATOM 213 CZ TYR A 14 9.321 -6.734 5.549 1.00 0.00 C ATOM 214 OH TYR A 14 10.622 -6.969 5.935 1.00 0.00 O ATOM 0 H TYR A 14 5.711 -5.212 1.946 1.00 0.00 H new ATOM 0 HA TYR A 14 5.130 -7.806 3.177 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.130 -4.937 4.182 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.596 -6.291 5.157 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.216 -7.939 6.008 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.511 -4.647 3.632 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.535 -8.358 6.695 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.833 -5.063 4.320 1.00 0.00 H new ATOM 0 HH TYR A 14 11.213 -6.311 5.512 1.00 0.00 H new ATOM 224 N GLY A 15 2.909 -5.748 2.030 1.00 0.00 N ATOM 225 CA GLY A 15 1.494 -5.563 1.754 1.00 0.00 C ATOM 226 C GLY A 15 0.992 -4.192 2.163 1.00 0.00 C ATOM 227 O GLY A 15 -0.164 -4.051 2.573 1.00 0.00 O ATOM 0 H GLY A 15 3.526 -5.119 1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.314 -5.708 0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.922 -6.327 2.281 1.00 0.00 H new ATOM 231 N CYS A 16 1.866 -3.186 2.050 1.00 0.00 N ATOM 232 CA CYS A 16 1.519 -1.813 2.403 1.00 0.00 C ATOM 233 C CYS A 16 2.007 -0.841 1.331 1.00 0.00 C ATOM 234 O CYS A 16 3.206 -0.749 1.054 1.00 0.00 O ATOM 235 CB CYS A 16 2.108 -1.442 3.770 1.00 0.00 C ATOM 236 SG CYS A 16 1.015 -0.400 4.792 1.00 0.00 S ATOM 0 H CYS A 16 2.822 -3.302 1.715 1.00 0.00 H new ATOM 0 HA CYS A 16 0.433 -1.741 2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.335 -2.357 4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.052 -0.919 3.617 1.00 0.00 H new ATOM 241 N ILE A 17 1.052 -0.136 0.726 1.00 0.00 N ATOM 242 CA ILE A 17 1.327 0.854 -0.317 1.00 0.00 C ATOM 243 C ILE A 17 0.430 2.102 -0.097 1.00 0.00 C ATOM 244 O ILE A 17 0.083 2.417 1.042 1.00 0.00 O ATOM 245 CB ILE A 17 1.146 0.203 -1.742 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.824 1.064 -2.834 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.333 -0.064 -2.074 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.831 0.430 -4.215 1.00 0.00 C ATOM 0 H ILE A 17 0.061 -0.235 0.946 1.00 0.00 H new ATOM 0 HA ILE A 17 2.362 1.189 -0.259 1.00 0.00 H new ATOM 0 HB ILE A 17 1.643 -0.767 -1.720 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.314 2.026 -2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.852 1.266 -2.535 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.408 -0.512 -3.065 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.755 -0.745 -1.334 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.885 0.876 -2.058 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.325 1.099 -4.920 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.368 -0.518 -4.177 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.806 0.253 -4.540 1.00 0.00 H new ATOM 260 N ARG A 18 0.075 2.806 -1.188 1.00 0.00 N ATOM 261 CA ARG A 18 -0.780 4.003 -1.150 1.00 0.00 C ATOM 262 C ARG A 18 -2.116 3.731 -0.438 1.00 0.00 C ATOM 263 O ARG A 18 -2.771 4.656 0.051 1.00 0.00 O ATOM 264 CB ARG A 18 -1.041 4.459 -2.594 1.00 0.00 C ATOM 265 CG ARG A 18 -1.527 5.901 -2.731 1.00 0.00 C ATOM 266 CD ARG A 18 -2.138 6.161 -4.103 1.00 0.00 C ATOM 267 NE ARG A 18 -3.392 5.418 -4.306 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.382 5.802 -5.125 1.00 0.00 C ATOM 269 NH1 ARG A 18 -4.293 6.924 -5.836 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.472 5.053 -5.230 1.00 0.00 N ATOM 0 H ARG A 18 0.378 2.556 -2.129 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.267 4.782 -0.586 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.122 4.344 -3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.782 3.796 -3.041 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.266 6.111 -1.958 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.693 6.583 -2.569 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.328 7.228 -4.217 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.423 5.880 -4.876 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.517 4.549 -3.787 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.461 7.509 -5.763 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.057 7.199 -6.453 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.553 4.192 -4.690 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.229 5.339 -5.851 1.00 0.00 H new ATOM 284 N CYS A 19 -2.495 2.450 -0.396 1.00 0.00 N ATOM 285 CA CYS A 19 -3.738 2.007 0.224 1.00 0.00 C ATOM 286 C CYS A 19 -3.516 0.676 0.953 1.00 0.00 C ATOM 287 O CYS A 19 -3.319 0.663 2.171 1.00 0.00 O ATOM 288 CB CYS A 19 -4.844 1.903 -0.841 1.00 0.00 C ATOM 289 SG CYS A 19 -4.798 3.242 -2.087 1.00 0.00 S ATOM 0 H CYS A 19 -1.942 1.691 -0.794 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.060 2.737 0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.756 0.943 -1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.815 1.914 -0.345 1.00 0.00 H new ATOM 294 N CYS A 20 -3.553 -0.439 0.205 1.00 0.00 N ATOM 295 CA CYS A 20 -3.327 -1.790 0.762 1.00 0.00 C ATOM 296 C CYS A 20 -1.921 -1.931 1.365 1.00 0.00 C ATOM 297 O CYS A 20 -0.940 -1.990 0.592 1.00 0.00 O ATOM 298 CB CYS A 20 -3.540 -2.879 -0.306 1.00 0.00 C ATOM 299 SG CYS A 20 -4.701 -4.194 0.203 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.818 -1.979 2.609 1.00 0.00 O ATOM 0 H CYS A 20 -3.739 -0.434 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.060 -1.925 1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.912 -2.412 -1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.578 -3.330 -0.548 1.00 0.00 H new