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+ -137:sc= 1.45 (180deg=-0.31) USER MOD Single : A 1 TYR OH : rot 180:sc= -0.681 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 7.326 2.005 -2.048 1.00 0.00 N ATOM 2 CA TYR A 1 5.844 2.139 -2.037 1.00 0.00 C ATOM 3 C TYR A 1 5.407 3.309 -1.136 1.00 0.00 C ATOM 4 O TYR A 1 5.718 4.466 -1.433 1.00 0.00 O ATOM 5 CB TYR A 1 5.159 0.809 -1.606 1.00 0.00 C ATOM 6 CG TYR A 1 5.847 0.053 -0.474 1.00 0.00 C ATOM 7 CD1 TYR A 1 6.998 -0.697 -0.704 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.339 0.085 0.820 1.00 0.00 C ATOM 9 CE1 TYR A 1 7.620 -1.385 0.319 1.00 0.00 C ATOM 10 CE2 TYR A 1 5.958 -0.602 1.848 1.00 0.00 C ATOM 11 CZ TYR A 1 7.096 -1.334 1.593 1.00 0.00 C ATOM 12 OH TYR A 1 7.714 -2.018 2.615 1.00 0.00 O ATOM 0 H1 TYR A 1 7.652 1.831 -3.020 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.756 2.882 -1.690 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.607 1.209 -1.441 1.00 0.00 H new ATOM 0 HA TYR A 1 5.520 2.359 -3.054 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.135 1.029 -1.303 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.100 0.153 -2.474 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.412 -0.741 -1.701 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.446 0.656 1.026 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.513 -1.960 0.122 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.550 -0.565 2.847 1.00 0.00 H new ATOM 0 HH TYR A 1 7.219 -1.878 3.449 1.00 0.00 H new ATOM 24 N GLU A 2 4.692 3.000 -0.043 1.00 0.00 N ATOM 25 CA GLU A 2 4.204 4.009 0.900 1.00 0.00 C ATOM 26 C GLU A 2 4.352 3.499 2.345 1.00 0.00 C ATOM 27 O GLU A 2 5.019 2.487 2.585 1.00 0.00 O ATOM 28 CB GLU A 2 2.734 4.350 0.575 1.00 0.00 C ATOM 29 CG GLU A 2 2.343 5.795 0.875 1.00 0.00 C ATOM 30 CD GLU A 2 2.791 6.766 -0.204 1.00 0.00 C ATOM 31 OE1 GLU A 2 3.922 7.288 -0.101 1.00 0.00 O ATOM 32 OE2 GLU A 2 2.012 7.002 -1.152 1.00 0.00 O ATOM 0 H GLU A 2 4.438 2.045 0.208 1.00 0.00 H new ATOM 0 HA GLU A 2 4.799 4.918 0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.551 4.148 -0.480 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.085 3.685 1.144 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.260 5.857 0.986 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.779 6.093 1.829 1.00 0.00 H new ATOM 39 N THR A 3 3.733 4.208 3.298 1.00 0.00 N ATOM 40 CA THR A 3 3.795 3.841 4.716 1.00 0.00 C ATOM 41 C THR A 3 2.450 4.027 5.406 1.00 0.00 C ATOM 42 O THR A 3 2.084 3.255 6.298 1.00 0.00 O ATOM 43 CB THR A 3 4.844 4.678 5.470 1.00 0.00 C ATOM 44 OG1 THR A 3 4.832 6.032 4.994 1.00 0.00 O ATOM 45 CG2 THR A 3 6.241 4.089 5.297 1.00 0.00 C ATOM 0 H THR A 3 3.180 5.044 3.109 1.00 0.00 H new ATOM 0 HA THR A 3 4.075 2.788 4.744 1.00 0.00 H new ATOM 0 HB THR A 3 4.588 4.663 6.529 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.502 6.556 5.481 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.963 4.699 5.840 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.258 3.072 5.689 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.501 4.074 4.239 1.00 0.00 H new ATOM 53 N GLY A 4 1.728 5.062 4.976 1.00 0.00 N ATOM 54 CA GLY A 4 0.419 5.396 5.536 1.00 0.00 C ATOM 55 C GLY A 4 -0.655 4.338 5.303 1.00 0.00 C ATOM 56 O GLY A 4 -1.339 3.942 6.250 1.00 0.00 O ATOM 0 H GLY A 4 2.033 5.690 4.232 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.527 5.557 6.609 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.083 6.339 5.105 1.00 0.00 H new ATOM 60 N CYS A 5 -0.802 3.874 4.039 1.00 0.00 N ATOM 61 CA CYS A 5 -1.814 2.860 3.659 1.00 0.00 C ATOM 62 C CYS A 5 -3.233 3.349 4.004 1.00 0.00 C ATOM 63 O CYS A 5 -3.658 3.300 5.166 1.00 0.00 O ATOM 64 CB CYS A 5 -1.534 1.489 4.322 1.00 0.00 C ATOM 65 SG CYS A 5 0.217 1.187 4.748 1.00 0.00 S ATOM 0 H CYS A 5 -0.226 4.190 3.259 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.745 2.722 2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.133 1.411 5.230 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.871 0.700 3.649 1.00 0.00 H new ATOM 70 N LYS A 6 -3.949 3.837 2.981 1.00 0.00 N ATOM 71 CA LYS A 6 -5.309 4.367 3.147 1.00 0.00 C ATOM 72 C LYS A 6 -6.364 3.248 3.218 1.00 0.00 C ATOM 73 O LYS A 6 -6.845 2.914 4.306 1.00 0.00 O ATOM 74 CB LYS A 6 -5.616 5.361 2.010 1.00 0.00 C ATOM 75 CG LYS A 6 -6.636 6.432 2.378 1.00 0.00 C ATOM 76 CD LYS A 6 -6.892 7.381 1.217 1.00 0.00 C ATOM 77 CE LYS A 6 -7.907 8.450 1.585 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.163 9.386 0.455 1.00 0.00 N ATOM 0 H LYS A 6 -3.604 3.875 2.022 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.358 4.892 4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.689 5.847 1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.983 4.806 1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.572 5.958 2.675 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.278 6.997 3.239 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.956 7.854 0.919 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.252 6.817 0.357 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.842 7.976 1.882 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.546 9.012 2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.861 10.100 0.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.276 9.858 0.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.531 8.854 -0.359 1.00 0.00 H new ATOM 92 N ARG A 7 -6.707 2.684 2.063 1.00 0.00 N ATOM 93 CA ARG A 7 -7.701 1.604 1.972 1.00 0.00 C ATOM 94 C ARG A 7 -7.061 0.344 1.379 1.00 0.00 C ATOM 95 O ARG A 7 -6.500 -0.470 2.118 1.00 0.00 O ATOM 96 CB ARG A 7 -8.962 2.057 1.177 1.00 0.00 C ATOM 97 CG ARG A 7 -8.680 2.943 -0.041 1.00 0.00 C ATOM 98 CD ARG A 7 -9.965 3.362 -0.743 1.00 0.00 C ATOM 99 NE ARG A 7 -10.705 4.384 0.010 1.00 0.00 N ATOM 100 CZ ARG A 7 -11.765 5.059 -0.457 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.235 4.841 -1.684 1.00 0.00 N ATOM 102 NH2 ARG A 7 -12.357 5.961 0.313 1.00 0.00 N ATOM 0 H ARG A 7 -6.309 2.957 1.164 1.00 0.00 H new ATOM 0 HA ARG A 7 -8.043 1.360 2.978 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.501 1.170 0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.624 2.597 1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.131 3.831 0.274 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.041 2.406 -0.742 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.726 3.747 -1.734 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.600 2.488 -0.885 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.389 4.595 0.957 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.787 4.150 -2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.043 5.365 -2.021 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.006 6.138 1.254 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.164 6.478 -0.036 1.00 0.00 H new ATOM 116 N CYS A 8 -7.160 0.178 0.053 1.00 0.00 N ATOM 117 CA CYS A 8 -6.554 -0.959 -0.648 1.00 0.00 C ATOM 118 C CYS A 8 -6.329 -0.629 -2.118 1.00 0.00 C ATOM 119 O CYS A 8 -7.278 -0.339 -2.856 1.00 0.00 O ATOM 120 CB CYS A 8 -7.388 -2.240 -0.523 1.00 0.00 C ATOM 121 SG CYS A 8 -6.538 -3.722 -1.168 1.00 0.00 S ATOM 0 H CYS A 8 -7.659 0.824 -0.559 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.594 -1.145 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.639 -2.401 0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.328 -2.107 -1.059 1.00 0.00 H new ATOM 126 N CYS A 9 -5.059 -0.672 -2.526 1.00 0.00 N ATOM 127 CA CYS A 9 -4.671 -0.380 -3.900 1.00 0.00 C ATOM 128 C CYS A 9 -3.916 -1.544 -4.534 1.00 0.00 C ATOM 129 O CYS A 9 -4.310 -2.053 -5.586 1.00 0.00 O ATOM 130 CB CYS A 9 -3.813 0.892 -3.938 1.00 0.00 C ATOM 131 SG CYS A 9 -4.786 2.437 -3.987 1.00 0.00 S ATOM 0 H CYS A 9 -4.278 -0.909 -1.915 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.581 -0.225 -4.480 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.166 0.909 -3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.163 0.855 -4.813 1.00 0.00 H new ATOM 136 N TYR A 10 -2.839 -1.962 -3.864 1.00 0.00 N ATOM 137 CA TYR A 10 -1.954 -3.044 -4.333 1.00 0.00 C ATOM 138 C TYR A 10 -1.034 -3.522 -3.194 1.00 0.00 C ATOM 139 O TYR A 10 -1.137 -3.033 -2.065 1.00 0.00 O ATOM 140 CB TYR A 10 -1.104 -2.537 -5.519 1.00 0.00 C ATOM 141 CG TYR A 10 -1.603 -2.979 -6.883 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.277 -2.095 -7.717 1.00 0.00 C ATOM 143 CD2 TYR A 10 -1.393 -4.278 -7.337 1.00 0.00 C ATOM 144 CE1 TYR A 10 -2.730 -2.492 -8.961 1.00 0.00 C ATOM 145 CE2 TYR A 10 -1.843 -4.680 -8.580 1.00 0.00 C ATOM 146 CZ TYR A 10 -2.510 -3.784 -9.388 1.00 0.00 C ATOM 147 OH TYR A 10 -2.959 -4.183 -10.626 1.00 0.00 O ATOM 0 H TYR A 10 -2.550 -1.559 -2.973 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.567 -3.885 -4.657 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.077 -1.448 -5.491 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.079 -2.885 -5.390 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.450 -1.081 -7.388 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.870 -4.983 -6.708 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.254 -1.793 -9.596 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.673 -5.692 -8.917 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.721 -5.122 -10.773 1.00 0.00 H new ATOM 157 N LEU A 11 -0.158 -4.503 -3.480 1.00 0.00 N ATOM 158 CA LEU A 11 0.787 -5.010 -2.487 1.00 0.00 C ATOM 159 C LEU A 11 2.195 -5.030 -3.065 1.00 0.00 C ATOM 160 O LEU A 11 2.434 -5.632 -4.117 1.00 0.00 O ATOM 161 CB LEU A 11 0.378 -6.410 -2.021 1.00 0.00 C ATOM 162 CG LEU A 11 -1.041 -6.517 -1.453 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.528 -7.950 -1.529 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.091 -6.001 -0.019 1.00 0.00 C ATOM 0 H LEU A 11 -0.091 -4.955 -4.392 1.00 0.00 H new ATOM 0 HA LEU A 11 0.774 -4.345 -1.623 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.469 -7.097 -2.862 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.083 -6.743 -1.260 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.703 -5.895 -2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.537 -8.013 -1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.534 -8.277 -2.569 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.863 -8.591 -0.951 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.108 -6.087 0.363 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.418 -6.591 0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.782 -4.956 0.003 1.00 0.00 H new ATOM 176 N ASP A 12 3.122 -4.362 -2.370 1.00 0.00 N ATOM 177 CA ASP A 12 4.510 -4.279 -2.820 1.00 0.00 C ATOM 178 C ASP A 12 5.385 -5.401 -2.229 1.00 0.00 C ATOM 179 O ASP A 12 5.625 -6.408 -2.903 1.00 0.00 O ATOM 180 CB ASP A 12 5.084 -2.889 -2.494 1.00 0.00 C ATOM 181 CG ASP A 12 6.204 -2.480 -3.436 1.00 0.00 C ATOM 182 OD1 ASP A 12 5.906 -1.872 -4.486 1.00 0.00 O ATOM 183 OD2 ASP A 12 7.377 -2.767 -3.121 1.00 0.00 O ATOM 0 H ASP A 12 2.934 -3.873 -1.495 1.00 0.00 H new ATOM 0 HA ASP A 12 4.521 -4.421 -3.901 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.285 -2.150 -2.544 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.457 -2.886 -1.470 1.00 0.00 H new ATOM 188 N GLU A 13 5.857 -5.229 -0.982 1.00 0.00 N ATOM 189 CA GLU A 13 6.729 -6.215 -0.346 1.00 0.00 C ATOM 190 C GLU A 13 6.154 -6.770 0.959 1.00 0.00 C ATOM 191 O GLU A 13 5.872 -7.968 1.058 1.00 0.00 O ATOM 192 CB GLU A 13 8.115 -5.601 -0.108 1.00 0.00 C ATOM 193 CG GLU A 13 9.255 -6.545 -0.438 1.00 0.00 C ATOM 194 CD GLU A 13 10.614 -5.948 -0.136 1.00 0.00 C ATOM 195 OE1 GLU A 13 11.104 -6.130 0.998 1.00 0.00 O ATOM 196 OE2 GLU A 13 11.191 -5.298 -1.035 1.00 0.00 O ATOM 0 H GLU A 13 5.647 -4.417 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 13 6.811 -7.062 -1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.213 -4.699 -0.712 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.195 -5.297 0.936 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.134 -7.467 0.130 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.206 -6.812 -1.494 1.00 0.00 H new ATOM 203 N TYR A 14 5.987 -5.889 1.946 1.00 0.00 N ATOM 204 CA TYR A 14 5.482 -6.266 3.274 1.00 0.00 C ATOM 205 C TYR A 14 3.960 -6.370 3.321 1.00 0.00 C ATOM 206 O TYR A 14 3.418 -7.294 3.935 1.00 0.00 O ATOM 207 CB TYR A 14 5.971 -5.272 4.333 1.00 0.00 C ATOM 208 CG TYR A 14 7.446 -5.398 4.651 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.887 -6.232 5.670 1.00 0.00 C ATOM 210 CD2 TYR A 14 8.395 -4.683 3.931 1.00 0.00 C ATOM 211 CE1 TYR A 14 9.233 -6.350 5.963 1.00 0.00 C ATOM 212 CE2 TYR A 14 9.743 -4.796 4.218 1.00 0.00 C ATOM 213 CZ TYR A 14 10.156 -5.631 5.235 1.00 0.00 C ATOM 214 OH TYR A 14 11.496 -5.745 5.523 1.00 0.00 O ATOM 0 H TYR A 14 6.196 -4.895 1.851 1.00 0.00 H new ATOM 0 HA TYR A 14 5.879 -7.258 3.489 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.768 -4.258 3.988 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.397 -5.418 5.248 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.167 -6.798 6.243 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.075 -4.028 3.134 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.560 -7.003 6.759 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.468 -4.234 3.649 1.00 0.00 H new ATOM 0 HH TYR A 14 12.011 -5.173 4.916 1.00 0.00 H new ATOM 224 N GLY A 15 3.287 -5.425 2.674 1.00 0.00 N ATOM 225 CA GLY A 15 1.832 -5.423 2.656 1.00 0.00 C ATOM 226 C GLY A 15 1.220 -4.076 2.310 1.00 0.00 C ATOM 227 O GLY A 15 0.027 -4.010 2.010 1.00 0.00 O ATOM 0 H GLY A 15 3.722 -4.658 2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.487 -6.163 1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.466 -5.736 3.634 1.00 0.00 H new ATOM 231 N CYS A 16 2.023 -3.006 2.356 1.00 0.00 N ATOM 232 CA CYS A 16 1.532 -1.666 2.039 1.00 0.00 C ATOM 233 C CYS A 16 2.001 -1.241 0.652 1.00 0.00 C ATOM 234 O CYS A 16 3.024 -1.725 0.157 1.00 0.00 O ATOM 235 CB CYS A 16 1.986 -0.649 3.089 1.00 0.00 C ATOM 236 SG CYS A 16 1.147 0.967 2.956 1.00 0.00 S ATOM 0 H CYS A 16 3.010 -3.045 2.609 1.00 0.00 H new ATOM 0 HA CYS A 16 0.442 -1.697 2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.807 -1.061 4.082 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.062 -0.499 2.995 1.00 0.00 H new ATOM 241 N ILE A 17 1.244 -0.329 0.036 1.00 0.00 N ATOM 242 CA ILE A 17 1.556 0.167 -1.301 1.00 0.00 C ATOM 243 C ILE A 17 1.311 1.687 -1.387 1.00 0.00 C ATOM 244 O ILE A 17 2.168 2.450 -1.842 1.00 0.00 O ATOM 245 CB ILE A 17 0.728 -0.629 -2.378 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.435 -0.652 -3.756 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.726 -0.149 -2.499 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.384 0.646 -4.565 1.00 0.00 C ATOM 0 H ILE A 17 0.406 0.081 0.448 1.00 0.00 H new ATOM 0 HA ILE A 17 2.613 0.002 -1.508 1.00 0.00 H new ATOM 0 HB ILE A 17 0.682 -1.656 -2.015 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.481 -0.917 -3.600 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.991 -1.447 -4.355 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.242 -0.738 -3.258 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.230 -0.271 -1.540 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.739 0.903 -2.785 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.912 0.508 -5.509 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.345 0.909 -4.765 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.858 1.447 -3.998 1.00 0.00 H new ATOM 260 N ARG A 18 0.122 2.080 -0.933 1.00 0.00 N ATOM 261 CA ARG A 18 -0.364 3.471 -0.921 1.00 0.00 C ATOM 262 C ARG A 18 -1.769 3.477 -0.322 1.00 0.00 C ATOM 263 O ARG A 18 -2.277 4.512 0.118 1.00 0.00 O ATOM 264 CB ARG A 18 -0.399 4.055 -2.355 1.00 0.00 C ATOM 265 CG ARG A 18 -0.400 5.585 -2.436 1.00 0.00 C ATOM 266 CD ARG A 18 -1.813 6.170 -2.385 1.00 0.00 C ATOM 267 NE ARG A 18 -2.654 5.715 -3.503 1.00 0.00 N ATOM 268 CZ ARG A 18 -3.435 6.513 -4.247 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.504 7.823 -4.014 1.00 0.00 N ATOM 270 NH2 ARG A 18 -4.152 5.992 -5.233 1.00 0.00 N ATOM 0 H ARG A 18 -0.557 1.422 -0.549 1.00 0.00 H new ATOM 0 HA ARG A 18 0.309 4.089 -0.326 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.464 3.679 -2.905 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.288 3.680 -2.861 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.188 5.990 -1.613 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.087 5.898 -3.360 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.284 5.890 -1.443 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.753 7.258 -2.400 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.643 4.720 -3.729 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.957 8.236 -3.259 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.104 8.413 -4.591 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.108 4.991 -5.422 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.748 6.593 -5.803 1.00 0.00 H new ATOM 284 N CYS A 19 -2.370 2.282 -0.310 1.00 0.00 N ATOM 285 CA CYS A 19 -3.717 2.059 0.196 1.00 0.00 C ATOM 286 C CYS A 19 -3.788 0.709 0.901 1.00 0.00 C ATOM 287 O CYS A 19 -4.157 0.632 2.077 1.00 0.00 O ATOM 288 CB CYS A 19 -4.733 2.110 -0.953 1.00 0.00 C ATOM 289 SG CYS A 19 -4.377 3.368 -2.226 1.00 0.00 S ATOM 0 H CYS A 19 -1.922 1.434 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.961 2.846 0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.772 1.131 -1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.722 2.302 -0.538 1.00 0.00 H new ATOM 294 N CYS A 20 -3.411 -0.347 0.169 1.00 0.00 N ATOM 295 CA CYS A 20 -3.415 -1.715 0.695 1.00 0.00 C ATOM 296 C CYS A 20 -2.073 -2.053 1.338 1.00 0.00 C ATOM 297 O CYS A 20 -1.051 -2.048 0.617 1.00 0.00 O ATOM 298 CB CYS A 20 -3.738 -2.740 -0.405 1.00 0.00 C ATOM 299 SG CYS A 20 -4.970 -3.994 0.099 1.00 0.00 S ATOM 300 OXT CYS A 20 -2.052 -2.319 2.558 1.00 0.00 O ATOM 0 H CYS A 20 -3.097 -0.277 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.196 -1.768 1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.108 -2.212 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.818 -3.245 -0.700 1.00 0.00 H new TER 305 CYS A 20