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+ -121:sc= 1.34 (180deg=-0.104) 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 7.347 1.856 -1.894 1.00 0.00 N ATOM 2 CA TYR A 1 5.861 1.955 -1.914 1.00 0.00 C ATOM 3 C TYR A 1 5.387 3.200 -1.143 1.00 0.00 C ATOM 4 O TYR A 1 5.633 4.327 -1.583 1.00 0.00 O ATOM 5 CB TYR A 1 5.206 0.657 -1.361 1.00 0.00 C ATOM 6 CG TYR A 1 5.978 -0.026 -0.240 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.017 -0.906 -0.521 1.00 0.00 C ATOM 8 CD2 TYR A 1 5.667 0.210 1.096 1.00 0.00 C ATOM 9 CE1 TYR A 1 7.723 -1.528 0.491 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.369 -0.409 2.113 1.00 0.00 C ATOM 11 CZ TYR A 1 7.396 -1.275 1.806 1.00 0.00 C ATOM 12 OH TYR A 1 8.097 -1.892 2.817 1.00 0.00 O ATOM 0 H1 TYR A 1 7.708 1.862 -2.869 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.742 2.665 -1.374 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.630 0.972 -1.425 1.00 0.00 H new ATOM 0 HA TYR A 1 5.541 2.065 -2.950 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.207 0.898 -0.999 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.086 -0.050 -2.182 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.277 -1.107 -1.550 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.863 0.888 1.342 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.527 -2.209 0.253 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.114 -0.215 3.144 1.00 0.00 H new ATOM 0 HH TYR A 1 7.742 -1.605 3.684 1.00 0.00 H new ATOM 24 N GLU A 2 4.712 2.994 0.001 1.00 0.00 N ATOM 25 CA GLU A 2 4.201 4.091 0.829 1.00 0.00 C ATOM 26 C GLU A 2 4.403 3.773 2.322 1.00 0.00 C ATOM 27 O GLU A 2 5.141 2.844 2.668 1.00 0.00 O ATOM 28 CB GLU A 2 2.709 4.331 0.509 1.00 0.00 C ATOM 29 CG GLU A 2 2.259 5.784 0.647 1.00 0.00 C ATOM 30 CD GLU A 2 2.624 6.634 -0.558 1.00 0.00 C ATOM 31 OE1 GLU A 2 1.807 6.711 -1.499 1.00 0.00 O ATOM 32 OE2 GLU A 2 3.727 7.220 -0.558 1.00 0.00 O ATOM 0 H GLU A 2 4.508 2.066 0.373 1.00 0.00 H new ATOM 0 HA GLU A 2 4.755 5.002 0.604 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.510 3.997 -0.509 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.104 3.712 1.171 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.179 5.812 0.791 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.711 6.216 1.540 1.00 0.00 H new ATOM 39 N THR A 3 3.746 4.549 3.194 1.00 0.00 N ATOM 40 CA THR A 3 3.847 4.367 4.645 1.00 0.00 C ATOM 41 C THR A 3 2.496 4.547 5.327 1.00 0.00 C ATOM 42 O THR A 3 2.187 3.864 6.309 1.00 0.00 O ATOM 43 CB THR A 3 4.842 5.361 5.271 1.00 0.00 C ATOM 44 OG1 THR A 3 4.730 6.643 4.634 1.00 0.00 O ATOM 45 CG2 THR A 3 6.274 4.853 5.145 1.00 0.00 C ATOM 0 H THR A 3 3.134 5.315 2.914 1.00 0.00 H new ATOM 0 HA THR A 3 4.202 3.348 4.801 1.00 0.00 H new ATOM 0 HB THR A 3 4.598 5.459 6.329 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.366 7.267 5.041 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.957 5.574 5.595 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.367 3.896 5.658 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.524 4.726 4.092 1.00 0.00 H new ATOM 53 N GLY A 4 1.703 5.474 4.788 1.00 0.00 N ATOM 54 CA GLY A 4 0.376 5.781 5.320 1.00 0.00 C ATOM 55 C GLY A 4 -0.628 4.643 5.183 1.00 0.00 C ATOM 56 O GLY A 4 -1.259 4.257 6.170 1.00 0.00 O ATOM 0 H GLY A 4 1.962 6.031 3.974 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.471 6.043 6.374 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.015 6.660 4.807 1.00 0.00 H new ATOM 60 N CYS A 5 -0.775 4.102 3.951 1.00 0.00 N ATOM 61 CA CYS A 5 -1.719 2.999 3.655 1.00 0.00 C ATOM 62 C CYS A 5 -3.161 3.388 4.026 1.00 0.00 C ATOM 63 O CYS A 5 -3.547 3.357 5.201 1.00 0.00 O ATOM 64 CB CYS A 5 -1.303 1.695 4.366 1.00 0.00 C ATOM 65 SG CYS A 5 0.388 1.132 3.968 1.00 0.00 S ATOM 0 H CYS A 5 -0.245 4.416 3.138 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.683 2.818 2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.381 1.841 5.443 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.008 0.908 4.099 1.00 0.00 H new ATOM 70 N LYS A 6 -3.941 3.773 3.005 1.00 0.00 N ATOM 71 CA LYS A 6 -5.337 4.194 3.188 1.00 0.00 C ATOM 72 C LYS A 6 -6.282 2.984 3.327 1.00 0.00 C ATOM 73 O LYS A 6 -6.663 2.617 4.442 1.00 0.00 O ATOM 74 CB LYS A 6 -5.758 5.107 2.021 1.00 0.00 C ATOM 75 CG LYS A 6 -6.826 6.129 2.387 1.00 0.00 C ATOM 76 CD LYS A 6 -7.192 7.003 1.198 1.00 0.00 C ATOM 77 CE LYS A 6 -8.254 8.025 1.563 1.00 0.00 C ATOM 78 NZ LYS A 6 -8.618 8.887 0.404 1.00 0.00 N ATOM 0 H LYS A 6 -3.624 3.801 2.036 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.412 4.756 4.119 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.879 5.633 1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.128 4.488 1.204 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.716 5.613 2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.467 6.755 3.204 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.302 7.516 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.554 6.377 0.383 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.144 7.510 1.926 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.892 8.649 2.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.346 9.571 0.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.775 9.398 0.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.988 8.295 -0.367 1.00 0.00 H new ATOM 92 N ARG A 7 -6.645 2.385 2.193 1.00 0.00 N ATOM 93 CA ARG A 7 -7.529 1.212 2.164 1.00 0.00 C ATOM 94 C ARG A 7 -6.764 0.017 1.593 1.00 0.00 C ATOM 95 O ARG A 7 -6.161 -0.749 2.351 1.00 0.00 O ATOM 96 CB ARG A 7 -8.848 1.499 1.386 1.00 0.00 C ATOM 97 CG ARG A 7 -8.698 2.386 0.148 1.00 0.00 C ATOM 98 CD ARG A 7 -10.044 2.659 -0.506 1.00 0.00 C ATOM 99 NE ARG A 7 -9.914 3.501 -1.699 1.00 0.00 N ATOM 100 CZ ARG A 7 -10.922 3.809 -2.529 1.00 0.00 C ATOM 101 NH1 ARG A 7 -12.155 3.352 -2.316 1.00 0.00 N ATOM 102 NH2 ARG A 7 -10.690 4.582 -3.582 1.00 0.00 N ATOM 0 H ARG A 7 -6.338 2.695 1.271 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.834 0.972 3.183 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.284 0.548 1.080 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.557 1.971 2.067 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.230 3.330 0.429 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.035 1.903 -0.569 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.513 1.714 -0.779 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.704 3.147 0.212 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.991 3.880 -1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.346 2.757 -1.510 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.908 3.598 -2.959 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.750 4.938 -3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.452 4.820 -4.217 1.00 0.00 H new ATOM 116 N CYS A 8 -6.789 -0.138 0.263 1.00 0.00 N ATOM 117 CA CYS A 8 -6.050 -1.202 -0.427 1.00 0.00 C ATOM 118 C CYS A 8 -5.999 -0.964 -1.923 1.00 0.00 C ATOM 119 O CYS A 8 -7.027 -0.923 -2.605 1.00 0.00 O ATOM 120 CB CYS A 8 -6.579 -2.606 -0.110 1.00 0.00 C ATOM 121 SG CYS A 8 -5.693 -3.397 1.276 1.00 0.00 S ATOM 0 H CYS A 8 -7.320 0.468 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.032 -1.160 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.640 -2.544 0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.490 -3.232 -0.998 1.00 0.00 H new ATOM 126 N CYS A 9 -4.767 -0.805 -2.407 1.00 0.00 N ATOM 127 CA CYS A 9 -4.498 -0.549 -3.812 1.00 0.00 C ATOM 128 C CYS A 9 -3.719 -1.689 -4.451 1.00 0.00 C ATOM 129 O CYS A 9 -4.138 -2.245 -5.469 1.00 0.00 O ATOM 130 CB CYS A 9 -3.732 0.772 -3.946 1.00 0.00 C ATOM 131 SG CYS A 9 -4.822 2.224 -4.143 1.00 0.00 S ATOM 0 H CYS A 9 -3.928 -0.851 -1.829 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.449 -0.476 -4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.107 0.913 -3.064 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.063 0.710 -4.804 1.00 0.00 H new ATOM 136 N TYR A 10 -2.585 -2.028 -3.834 1.00 0.00 N ATOM 137 CA TYR A 10 -1.696 -3.090 -4.321 1.00 0.00 C ATOM 138 C TYR A 10 -0.798 -3.617 -3.197 1.00 0.00 C ATOM 139 O TYR A 10 -0.829 -3.101 -2.075 1.00 0.00 O ATOM 140 CB TYR A 10 -0.827 -2.548 -5.465 1.00 0.00 C ATOM 141 CG TYR A 10 -1.199 -3.087 -6.829 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.088 -2.402 -7.648 1.00 0.00 C ATOM 143 CD2 TYR A 10 -0.659 -4.279 -7.297 1.00 0.00 C ATOM 144 CE1 TYR A 10 -2.430 -2.891 -8.895 1.00 0.00 C ATOM 145 CE2 TYR A 10 -0.996 -4.773 -8.543 1.00 0.00 C ATOM 146 CZ TYR A 10 -1.881 -4.076 -9.338 1.00 0.00 C ATOM 147 OH TYR A 10 -2.218 -4.565 -10.579 1.00 0.00 O ATOM 0 H TYR A 10 -2.255 -1.575 -2.982 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.311 -3.914 -4.682 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.904 -1.461 -5.482 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.216 -2.791 -5.262 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.519 -1.473 -7.305 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.035 -4.828 -6.677 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.124 -2.348 -9.519 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.568 -5.701 -8.892 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.743 -5.407 -10.739 1.00 0.00 H new ATOM 157 N LEU A 11 -0.014 -4.661 -3.499 1.00 0.00 N ATOM 158 CA LEU A 11 0.905 -5.246 -2.530 1.00 0.00 C ATOM 159 C LEU A 11 2.328 -5.207 -3.073 1.00 0.00 C ATOM 160 O LEU A 11 2.644 -5.869 -4.068 1.00 0.00 O ATOM 161 CB LEU A 11 0.479 -6.682 -2.202 1.00 0.00 C ATOM 162 CG LEU A 11 -0.991 -6.837 -1.801 1.00 0.00 C ATOM 163 CD1 LEU A 11 -1.473 -8.241 -2.105 1.00 0.00 C ATOM 164 CD2 LEU A 11 -1.193 -6.496 -0.330 1.00 0.00 C ATOM 0 H LEU A 11 -0.003 -5.115 -4.412 1.00 0.00 H new ATOM 0 HA LEU A 11 0.876 -4.664 -1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.673 -7.312 -3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.104 -7.056 -1.391 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.585 -6.136 -2.388 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.519 -8.337 -1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.373 -8.437 -3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.874 -8.960 -1.546 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.245 -6.614 -0.070 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.590 -7.165 0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.888 -5.465 -0.150 1.00 0.00 H new ATOM 176 N ASP A 12 3.178 -4.412 -2.415 1.00 0.00 N ATOM 177 CA ASP A 12 4.571 -4.250 -2.841 1.00 0.00 C ATOM 178 C ASP A 12 5.505 -5.314 -2.230 1.00 0.00 C ATOM 179 O ASP A 12 5.963 -6.209 -2.946 1.00 0.00 O ATOM 180 CB ASP A 12 5.054 -2.830 -2.509 1.00 0.00 C ATOM 181 CG ASP A 12 6.163 -2.354 -3.433 1.00 0.00 C ATOM 182 OD1 ASP A 12 7.347 -2.582 -3.107 1.00 0.00 O ATOM 183 OD2 ASP A 12 5.844 -1.755 -4.482 1.00 0.00 O ATOM 0 H ASP A 12 2.926 -3.872 -1.587 1.00 0.00 H new ATOM 0 HA ASP A 12 4.607 -4.398 -3.920 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.212 -2.140 -2.574 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.409 -2.804 -1.479 1.00 0.00 H new ATOM 188 N GLU A 13 5.782 -5.215 -0.920 1.00 0.00 N ATOM 189 CA GLU A 13 6.678 -6.155 -0.248 1.00 0.00 C ATOM 190 C GLU A 13 5.978 -6.895 0.890 1.00 0.00 C ATOM 191 O GLU A 13 5.786 -8.113 0.823 1.00 0.00 O ATOM 192 CB GLU A 13 7.922 -5.414 0.262 1.00 0.00 C ATOM 193 CG GLU A 13 9.207 -6.196 0.072 1.00 0.00 C ATOM 194 CD GLU A 13 10.417 -5.479 0.638 1.00 0.00 C ATOM 195 OE1 GLU A 13 11.048 -4.702 -0.107 1.00 0.00 O ATOM 196 OE2 GLU A 13 10.732 -5.696 1.828 1.00 0.00 O ATOM 0 H GLU A 13 5.397 -4.493 -0.311 1.00 0.00 H new ATOM 0 HA GLU A 13 6.984 -6.908 -0.974 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.006 -4.459 -0.257 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.794 -5.191 1.321 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.109 -7.170 0.552 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.362 -6.379 -0.991 1.00 0.00 H new ATOM 203 N TYR A 14 5.605 -6.146 1.928 1.00 0.00 N ATOM 204 CA TYR A 14 4.926 -6.702 3.106 1.00 0.00 C ATOM 205 C TYR A 14 3.409 -6.732 2.913 1.00 0.00 C ATOM 206 O TYR A 14 2.708 -7.495 3.582 1.00 0.00 O ATOM 207 CB TYR A 14 5.273 -5.889 4.358 1.00 0.00 C ATOM 208 CG TYR A 14 6.715 -6.029 4.797 1.00 0.00 C ATOM 209 CD1 TYR A 14 7.095 -7.023 5.690 1.00 0.00 C ATOM 210 CD2 TYR A 14 7.694 -5.168 4.320 1.00 0.00 C ATOM 211 CE1 TYR A 14 8.410 -7.154 6.095 1.00 0.00 C ATOM 212 CE2 TYR A 14 9.010 -5.292 4.719 1.00 0.00 C ATOM 213 CZ TYR A 14 9.364 -6.287 5.606 1.00 0.00 C ATOM 214 OH TYR A 14 10.674 -6.414 6.006 1.00 0.00 O ATOM 0 H TYR A 14 5.763 -5.140 1.979 1.00 0.00 H new ATOM 0 HA TYR A 14 5.275 -7.727 3.234 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.062 -4.837 4.167 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.622 -6.202 5.175 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.351 -7.705 6.074 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.422 -4.388 3.625 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.689 -7.931 6.791 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.759 -4.613 4.338 1.00 0.00 H new ATOM 0 HH TYR A 14 11.218 -5.726 5.568 1.00 0.00 H new ATOM 224 N GLY A 15 2.924 -5.894 1.994 1.00 0.00 N ATOM 225 CA GLY A 15 1.502 -5.824 1.703 1.00 0.00 C ATOM 226 C GLY A 15 0.903 -4.458 1.981 1.00 0.00 C ATOM 227 O GLY A 15 -0.307 -4.345 2.201 1.00 0.00 O ATOM 0 H GLY A 15 3.499 -5.258 1.442 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.339 -6.079 0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.978 -6.572 2.299 1.00 0.00 H new ATOM 231 N CYS A 16 1.750 -3.424 1.971 1.00 0.00 N ATOM 232 CA CYS A 16 1.305 -2.056 2.214 1.00 0.00 C ATOM 233 C CYS A 16 1.842 -1.120 1.139 1.00 0.00 C ATOM 234 O CYS A 16 3.042 -1.107 0.857 1.00 0.00 O ATOM 235 CB CYS A 16 1.748 -1.573 3.598 1.00 0.00 C ATOM 236 SG CYS A 16 0.415 -0.805 4.582 1.00 0.00 S ATOM 0 H CYS A 16 2.751 -3.513 1.796 1.00 0.00 H new ATOM 0 HA CYS A 16 0.216 -2.047 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.154 -2.419 4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.557 -0.853 3.478 1.00 0.00 H new ATOM 241 N ILE A 17 0.932 -0.353 0.542 1.00 0.00 N ATOM 242 CA ILE A 17 1.273 0.610 -0.500 1.00 0.00 C ATOM 243 C ILE A 17 0.472 1.924 -0.291 1.00 0.00 C ATOM 244 O ILE A 17 0.130 2.270 0.844 1.00 0.00 O ATOM 245 CB ILE A 17 1.061 -0.025 -1.928 1.00 0.00 C ATOM 246 CG1 ILE A 17 1.857 0.764 -2.998 1.00 0.00 C ATOM 247 CG2 ILE A 17 -0.429 -0.141 -2.296 1.00 0.00 C ATOM 248 CD1 ILE A 17 1.808 0.161 -4.393 1.00 0.00 C ATOM 0 H ILE A 17 -0.062 -0.383 0.768 1.00 0.00 H new ATOM 0 HA ILE A 17 2.330 0.869 -0.432 1.00 0.00 H new ATOM 0 HB ILE A 17 1.450 -1.043 -1.899 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.471 1.782 -3.042 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.898 0.832 -2.682 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.526 -0.584 -3.287 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.936 -0.772 -1.566 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.882 0.850 -2.296 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.392 0.778 -5.077 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.223 -0.846 -4.369 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.774 0.119 -4.735 1.00 0.00 H new ATOM 260 N ARG A 18 0.185 2.638 -1.390 1.00 0.00 N ATOM 261 CA ARG A 18 -0.560 3.904 -1.388 1.00 0.00 C ATOM 262 C ARG A 18 -1.948 3.781 -0.728 1.00 0.00 C ATOM 263 O ARG A 18 -2.572 4.796 -0.404 1.00 0.00 O ATOM 264 CB ARG A 18 -0.722 4.357 -2.847 1.00 0.00 C ATOM 265 CG ARG A 18 -1.058 5.837 -3.024 1.00 0.00 C ATOM 266 CD ARG A 18 -1.656 6.118 -4.397 1.00 0.00 C ATOM 267 NE ARG A 18 -2.976 5.491 -4.569 1.00 0.00 N ATOM 268 CZ ARG A 18 -3.945 5.956 -5.372 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.768 7.061 -6.096 1.00 0.00 N ATOM 270 NH2 ARG A 18 -5.099 5.308 -5.449 1.00 0.00 N ATOM 0 H ARG A 18 0.471 2.344 -2.324 1.00 0.00 H new ATOM 0 HA ARG A 18 0.000 4.631 -0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.202 4.142 -3.384 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.508 3.762 -3.312 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.761 6.146 -2.251 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.156 6.434 -2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.746 7.195 -4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.979 5.751 -5.168 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.168 4.641 -4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.884 7.568 -6.045 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.516 7.400 -6.701 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.246 4.461 -4.900 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.840 5.656 -6.058 1.00 0.00 H new ATOM 284 N CYS A 19 -2.413 2.540 -0.537 1.00 0.00 N ATOM 285 CA CYS A 19 -3.727 2.278 0.048 1.00 0.00 C ATOM 286 C CYS A 19 -3.700 1.043 0.947 1.00 0.00 C ATOM 287 O CYS A 19 -4.091 1.110 2.116 1.00 0.00 O ATOM 288 CB CYS A 19 -4.770 2.106 -1.068 1.00 0.00 C ATOM 289 SG CYS A 19 -4.604 3.309 -2.434 1.00 0.00 S ATOM 0 H CYS A 19 -1.892 1.698 -0.782 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.001 3.132 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.689 1.098 -1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.767 2.197 -0.637 1.00 0.00 H new ATOM 294 N CYS A 20 -3.214 -0.072 0.392 1.00 0.00 N ATOM 295 CA CYS A 20 -3.139 -1.359 1.106 1.00 0.00 C ATOM 296 C CYS A 20 -1.998 -1.383 2.128 1.00 0.00 C ATOM 297 O CYS A 20 -1.914 -2.362 2.902 1.00 0.00 O ATOM 298 CB CYS A 20 -2.972 -2.504 0.097 1.00 0.00 C ATOM 299 SG CYS A 20 -3.924 -4.023 0.477 1.00 0.00 S ATOM 300 OXT CYS A 20 -1.211 -0.417 2.155 1.00 0.00 O ATOM 0 H CYS A 20 -2.861 -0.112 -0.564 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.071 -1.489 1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.269 -2.145 -0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.915 -2.762 0.037 1.00 0.00 H new