USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 236 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 : X 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 1 LYS NZ :NH3+ 162:sc= -0.0146 (180deg=-0.188) USER MOD Single : X 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 168:sc= -0.0305 (180deg=-0.234) USER MOD Single : X 22 LYS NZ :NH3+ -138:sc= -0.17 (180deg=-0.832) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -12.962 -6.795 0.869 1.00 0.00 N ATOM 2 CA LYS X 1 -12.271 -5.669 1.537 1.00 0.00 C ATOM 3 C LYS X 1 -10.759 -5.874 1.447 1.00 0.00 C ATOM 4 O LYS X 1 -10.071 -5.953 2.464 1.00 0.00 O ATOM 5 CB LYS X 1 -12.704 -5.609 3.008 1.00 0.00 C ATOM 6 CG LYS X 1 -12.565 -4.239 3.648 1.00 0.00 C ATOM 7 CD LYS X 1 -12.889 -4.291 5.135 1.00 0.00 C ATOM 8 CE LYS X 1 -13.194 -2.910 5.690 1.00 0.00 C ATOM 9 NZ LYS X 1 -14.507 -2.402 5.209 1.00 0.00 N ATOM 0 H1 LYS X 1 -13.991 -6.656 0.930 1.00 0.00 H new ATOM 0 H2 LYS X 1 -12.676 -6.834 -0.130 1.00 0.00 H new ATOM 0 H3 LYS X 1 -12.705 -7.687 1.337 1.00 0.00 H new ATOM 0 HA LYS X 1 -12.534 -4.732 1.046 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -13.744 -5.927 3.081 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -12.111 -6.325 3.578 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -11.549 -3.870 3.507 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -13.232 -3.534 3.152 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -13.744 -4.947 5.299 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -12.048 -4.724 5.676 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -13.195 -2.948 6.779 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -12.406 -2.217 5.396 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -14.824 -1.624 5.822 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -14.409 -2.056 4.233 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -15.207 -3.171 5.235 1.00 0.00 H new ATOM 25 N LYS X 2 -10.238 -5.958 0.229 1.00 0.00 N ATOM 26 CA LYS X 2 -8.853 -6.370 0.031 1.00 0.00 C ATOM 27 C LYS X 2 -7.999 -5.288 -0.625 1.00 0.00 C ATOM 28 O LYS X 2 -8.182 -4.962 -1.799 1.00 0.00 O ATOM 29 CB LYS X 2 -8.802 -7.644 -0.814 1.00 0.00 C ATOM 30 CG LYS X 2 -9.523 -8.825 -0.182 1.00 0.00 C ATOM 31 CD LYS X 2 -9.358 -10.090 -1.006 1.00 0.00 C ATOM 32 CE LYS X 2 -10.006 -9.966 -2.376 1.00 0.00 C ATOM 33 NZ LYS X 2 -9.819 -11.198 -3.181 1.00 0.00 N ATOM 0 H LYS X 2 -10.748 -5.749 -0.629 1.00 0.00 H new ATOM 0 HA LYS X 2 -8.436 -6.555 1.021 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -9.243 -7.440 -1.790 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -7.760 -7.915 -0.985 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -9.136 -8.992 0.823 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -10.583 -8.592 -0.081 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -8.297 -10.309 -1.125 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -9.799 -10.931 -0.471 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -11.071 -9.765 -2.259 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -9.578 -9.115 -2.906 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -10.273 -11.079 -4.109 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -8.803 -11.375 -3.313 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -10.250 -12.005 -2.686 1.00 0.00 H new ATOM 47 N LEU X 3 -7.090 -4.720 0.172 1.00 0.00 N ATOM 48 CA LEU X 3 -5.975 -3.894 -0.316 1.00 0.00 C ATOM 49 C LEU X 3 -6.401 -2.548 -0.913 1.00 0.00 C ATOM 50 O LEU X 3 -5.553 -1.689 -1.156 1.00 0.00 O ATOM 51 CB LEU X 3 -5.145 -4.676 -1.339 1.00 0.00 C ATOM 52 CG LEU X 3 -4.579 -6.009 -0.840 1.00 0.00 C ATOM 53 CD1 LEU X 3 -3.817 -6.712 -1.952 1.00 0.00 C ATOM 54 CD2 LEU X 3 -3.679 -5.797 0.368 1.00 0.00 C ATOM 0 H LEU X 3 -7.105 -4.820 1.187 1.00 0.00 H new ATOM 0 HA LEU X 3 -5.376 -3.659 0.564 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -5.765 -4.868 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -4.316 -4.048 -1.667 1.00 0.00 H new ATOM 0 HG LEU X 3 -5.414 -6.641 -0.536 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -3.421 -7.657 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -4.489 -6.903 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -2.994 -6.080 -2.285 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -3.289 -6.758 0.704 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -2.850 -5.145 0.094 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -4.252 -5.336 1.173 1.00 0.00 H new ATOM 66 N LYS X 4 -7.693 -2.349 -1.148 1.00 0.00 N ATOM 67 CA LYS X 4 -8.168 -1.089 -1.722 1.00 0.00 C ATOM 68 C LYS X 4 -7.978 0.069 -0.753 1.00 0.00 C ATOM 69 O LYS X 4 -7.804 1.217 -1.164 1.00 0.00 O ATOM 70 CB LYS X 4 -9.643 -1.170 -2.110 1.00 0.00 C ATOM 71 CG LYS X 4 -9.927 -2.070 -3.295 1.00 0.00 C ATOM 72 CD LYS X 4 -11.365 -1.905 -3.754 1.00 0.00 C ATOM 73 CE LYS X 4 -11.699 -2.806 -4.928 1.00 0.00 C ATOM 74 NZ LYS X 4 -13.094 -2.598 -5.396 1.00 0.00 N ATOM 0 H LYS X 4 -8.425 -3.033 -0.954 1.00 0.00 H new ATOM 0 HA LYS X 4 -7.571 -0.912 -2.617 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -10.213 -1.527 -1.252 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -10.003 -0.166 -2.336 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -9.248 -1.830 -4.113 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -9.743 -3.109 -3.023 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -12.037 -2.127 -2.925 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -11.538 -0.866 -4.035 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -11.007 -2.610 -5.747 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -11.563 -3.848 -4.638 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -13.289 -3.230 -6.199 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -13.755 -2.809 -4.621 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -13.216 -1.610 -5.696 1.00 0.00 H new ATOM 88 N LEU X 5 -7.995 -0.240 0.535 1.00 0.00 N ATOM 89 CA LEU X 5 -7.902 0.781 1.569 1.00 0.00 C ATOM 90 C LEU X 5 -6.462 1.274 1.715 1.00 0.00 C ATOM 91 O LEU X 5 -6.179 2.192 2.479 1.00 0.00 O ATOM 92 CB LEU X 5 -8.429 0.220 2.896 1.00 0.00 C ATOM 93 CG LEU X 5 -8.655 1.246 4.011 1.00 0.00 C ATOM 94 CD1 LEU X 5 -9.647 2.313 3.566 1.00 0.00 C ATOM 95 CD2 LEU X 5 -9.146 0.555 5.276 1.00 0.00 C ATOM 0 H LEU X 5 -8.073 -1.193 0.890 1.00 0.00 H new ATOM 0 HA LEU X 5 -8.515 1.635 1.282 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -9.371 -0.293 2.703 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -7.726 -0.531 3.256 1.00 0.00 H new ATOM 0 HG LEU X 5 -7.704 1.733 4.229 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -9.794 3.032 4.372 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -9.258 2.827 2.687 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -10.600 1.844 3.320 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -9.302 1.297 6.059 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -10.086 0.043 5.069 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -8.402 -0.170 5.606 1.00 0.00 H new ATOM 107 N ALA X 6 -5.561 0.683 0.945 1.00 0.00 N ATOM 108 CA ALA X 6 -4.153 1.061 0.986 1.00 0.00 C ATOM 109 C ALA X 6 -3.940 2.426 0.339 1.00 0.00 C ATOM 110 O ALA X 6 -2.902 3.058 0.518 1.00 0.00 O ATOM 111 CB ALA X 6 -3.297 0.011 0.297 1.00 0.00 C ATOM 0 H ALA X 6 -5.778 -0.062 0.283 1.00 0.00 H new ATOM 0 HA ALA X 6 -3.850 1.125 2.031 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -2.250 0.311 0.338 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -3.420 -0.947 0.802 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -3.606 -0.085 -0.744 1.00 0.00 H new ATOM 117 N LEU X 7 -4.932 2.883 -0.409 1.00 0.00 N ATOM 118 CA LEU X 7 -4.845 4.175 -1.074 1.00 0.00 C ATOM 119 C LEU X 7 -5.745 5.200 -0.393 1.00 0.00 C ATOM 120 O LEU X 7 -5.998 6.272 -0.942 1.00 0.00 O ATOM 121 CB LEU X 7 -5.229 4.058 -2.559 1.00 0.00 C ATOM 122 CG LEU X 7 -4.222 3.337 -3.468 1.00 0.00 C ATOM 123 CD1 LEU X 7 -4.194 1.840 -3.191 1.00 0.00 C ATOM 124 CD2 LEU X 7 -4.553 3.595 -4.930 1.00 0.00 C ATOM 0 H LEU X 7 -5.805 2.381 -0.571 1.00 0.00 H new ATOM 0 HA LEU X 7 -3.810 4.510 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU X 7 -6.184 3.537 -2.625 1.00 0.00 H new ATOM 0 HB3 LEU X 7 -5.386 5.063 -2.952 1.00 0.00 H new ATOM 0 HG LEU X 7 -3.231 3.736 -3.251 1.00 0.00 H new ATOM 0 HD11 LEU X 7 -3.471 1.361 -3.852 1.00 0.00 H new ATOM 0 HD12 LEU X 7 -3.908 1.667 -2.154 1.00 0.00 H new ATOM 0 HD13 LEU X 7 -5.183 1.418 -3.369 1.00 0.00 H new ATOM 0 HD21 LEU X 7 -3.832 3.078 -5.563 1.00 0.00 H new ATOM 0 HD22 LEU X 7 -5.556 3.226 -5.147 1.00 0.00 H new ATOM 0 HD23 LEU X 7 -4.509 4.666 -5.129 1.00 0.00 H new ATOM 136 N ALA X 8 -6.205 4.883 0.812 1.00 0.00 N ATOM 137 CA ALA X 8 -7.173 5.736 1.493 1.00 0.00 C ATOM 138 C ALA X 8 -7.080 5.617 3.012 1.00 0.00 C ATOM 139 O ALA X 8 -7.910 6.171 3.730 1.00 0.00 O ATOM 140 CB ALA X 8 -8.582 5.396 1.031 1.00 0.00 C ATOM 0 H ALA X 8 -5.927 4.051 1.333 1.00 0.00 H new ATOM 0 HA ALA X 8 -6.938 6.768 1.231 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -9.298 6.038 1.545 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -8.660 5.553 -0.045 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -8.799 4.353 1.262 1.00 0.00 H new ATOM 146 N LYS X 9 -6.088 4.888 3.505 1.00 0.00 N ATOM 147 CA LYS X 9 -5.898 4.761 4.944 1.00 0.00 C ATOM 148 C LYS X 9 -4.490 5.199 5.350 1.00 0.00 C ATOM 149 O LYS X 9 -4.344 6.065 6.212 1.00 0.00 O ATOM 150 CB LYS X 9 -6.181 3.333 5.425 1.00 0.00 C ATOM 151 CG LYS X 9 -6.206 3.205 6.939 1.00 0.00 C ATOM 152 CD LYS X 9 -6.465 1.775 7.386 1.00 0.00 C ATOM 153 CE LYS X 9 -5.315 0.849 7.015 1.00 0.00 C ATOM 154 NZ LYS X 9 -5.511 -0.524 7.548 1.00 0.00 N ATOM 0 H LYS X 9 -5.409 4.381 2.937 1.00 0.00 H new ATOM 0 HA LYS X 9 -6.616 5.423 5.428 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -7.140 3.005 5.023 1.00 0.00 H new ATOM 0 HB3 LYS X 9 -5.421 2.664 5.023 1.00 0.00 H new ATOM 0 HG2 LYS X 9 -5.254 3.546 7.347 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -6.979 3.857 7.345 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -6.615 1.753 8.465 1.00 0.00 H new ATOM 0 HD3 LYS X 9 -7.386 1.412 6.929 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -5.220 0.806 5.930 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -4.381 1.258 7.401 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 -4.706 -1.122 7.273 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -5.576 -0.488 8.585 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 -6.388 -0.925 7.160 1.00 0.00 H new ATOM 168 N PRO X 10 -3.421 4.625 4.751 1.00 0.00 N ATOM 169 CA PRO X 10 -2.055 5.057 5.041 1.00 0.00 C ATOM 170 C PRO X 10 -1.800 6.444 4.472 1.00 0.00 C ATOM 171 O PRO X 10 -1.295 7.326 5.167 1.00 0.00 O ATOM 172 CB PRO X 10 -1.171 4.013 4.344 1.00 0.00 C ATOM 173 CG PRO X 10 -2.090 2.894 3.994 1.00 0.00 C ATOM 174 CD PRO X 10 -3.428 3.530 3.771 1.00 0.00 C ATOM 0 HA PRO X 10 -1.856 5.123 6.111 1.00 0.00 H new ATOM 0 HB2 PRO X 10 -0.699 4.428 3.453 1.00 0.00 H new ATOM 0 HB3 PRO X 10 -0.370 3.674 5.001 1.00 0.00 H new ATOM 0 HG2 PRO X 10 -1.750 2.372 3.100 1.00 0.00 H new ATOM 0 HG3 PRO X 10 -2.134 2.157 4.796 1.00 0.00 H new ATOM 0 HD2 PRO X 10 -3.539 3.898 2.751 1.00 0.00 H new ATOM 0 HD3 PRO X 10 -4.245 2.831 3.948 1.00 0.00 H new ATOM 182 N ALA X 11 -2.184 6.627 3.208 1.00 0.00 N ATOM 183 CA ALA X 11 -2.052 7.910 2.531 1.00 0.00 C ATOM 184 C ALA X 11 -2.632 7.833 1.124 1.00 0.00 C ATOM 185 O ALA X 11 -3.783 8.198 0.894 1.00 0.00 O ATOM 186 CB ALA X 11 -0.596 8.362 2.473 1.00 0.00 C ATOM 0 H ALA X 11 -2.593 5.892 2.631 1.00 0.00 H new ATOM 0 HA ALA X 11 -2.612 8.647 3.107 1.00 0.00 H new ATOM 0 HB1 ALA X 11 -0.533 9.322 1.962 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -0.206 8.464 3.486 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -0.007 7.623 1.930 1.00 0.00 H new ATOM 192 N LEU X 12 -1.840 7.306 0.198 1.00 0.00 N ATOM 193 CA LEU X 12 -2.222 7.240 -1.207 1.00 0.00 C ATOM 194 C LEU X 12 -1.160 6.487 -1.994 1.00 0.00 C ATOM 195 O LEU X 12 0.033 6.729 -1.805 1.00 0.00 O ATOM 196 CB LEU X 12 -2.395 8.650 -1.784 1.00 0.00 C ATOM 197 CG LEU X 12 -2.881 8.708 -3.233 1.00 0.00 C ATOM 198 CD1 LEU X 12 -4.255 8.071 -3.364 1.00 0.00 C ATOM 199 CD2 LEU X 12 -2.915 10.144 -3.721 1.00 0.00 C ATOM 0 H LEU X 12 -0.920 6.914 0.398 1.00 0.00 H new ATOM 0 HA LEU X 12 -3.173 6.713 -1.286 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.101 9.196 -1.159 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -1.440 9.172 -1.717 1.00 0.00 H new ATOM 0 HG LEU X 12 -2.182 8.146 -3.853 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -4.582 8.123 -4.402 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.204 7.028 -3.051 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -4.965 8.605 -2.733 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -3.263 10.169 -4.754 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -3.593 10.725 -3.096 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -1.914 10.571 -3.665 1.00 0.00 H new ATOM 211 N LEU X 13 -1.598 5.567 -2.856 1.00 0.00 N ATOM 212 CA LEU X 13 -0.686 4.764 -3.674 1.00 0.00 C ATOM 213 C LEU X 13 0.363 4.071 -2.807 1.00 0.00 C ATOM 214 O LEU X 13 1.511 3.901 -3.213 1.00 0.00 O ATOM 215 CB LEU X 13 -0.003 5.640 -4.730 1.00 0.00 C ATOM 216 CG LEU X 13 -0.944 6.274 -5.753 1.00 0.00 C ATOM 217 CD1 LEU X 13 -0.183 7.226 -6.657 1.00 0.00 C ATOM 218 CD2 LEU X 13 -1.635 5.200 -6.578 1.00 0.00 C ATOM 0 H LEU X 13 -2.585 5.359 -3.006 1.00 0.00 H new ATOM 0 HA LEU X 13 -1.274 3.997 -4.178 1.00 0.00 H new ATOM 0 HB2 LEU X 13 0.545 6.434 -4.222 1.00 0.00 H new ATOM 0 HB3 LEU X 13 0.732 5.035 -5.261 1.00 0.00 H new ATOM 0 HG LEU X 13 -1.704 6.841 -5.215 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -0.869 7.668 -7.379 1.00 0.00 H new ATOM 0 HD12 LEU X 13 0.270 8.015 -6.056 1.00 0.00 H new ATOM 0 HD13 LEU X 13 0.598 6.680 -7.186 1.00 0.00 H new ATOM 0 HD21 LEU X 13 -2.301 5.670 -7.302 1.00 0.00 H new ATOM 0 HD22 LEU X 13 -0.887 4.608 -7.105 1.00 0.00 H new ATOM 0 HD23 LEU X 13 -2.213 4.551 -5.920 1.00 0.00 H new ATOM 230 N TRP X 14 -0.054 3.641 -1.621 1.00 0.00 N ATOM 231 CA TRP X 14 0.865 3.062 -0.655 1.00 0.00 C ATOM 232 C TRP X 14 1.192 1.641 -1.070 1.00 0.00 C ATOM 233 O TRP X 14 2.210 1.080 -0.674 1.00 0.00 O ATOM 234 CB TRP X 14 0.247 3.088 0.745 1.00 0.00 C ATOM 235 CG TRP X 14 1.240 2.910 1.851 1.00 0.00 C ATOM 236 CD1 TRP X 14 2.014 3.881 2.412 1.00 0.00 C ATOM 237 CD2 TRP X 14 1.565 1.694 2.533 1.00 0.00 C ATOM 238 NE1 TRP X 14 2.801 3.347 3.398 1.00 0.00 N ATOM 239 CE2 TRP X 14 2.545 2.006 3.493 1.00 0.00 C ATOM 240 CE3 TRP X 14 1.124 0.371 2.426 1.00 0.00 C ATOM 241 CZ2 TRP X 14 3.091 1.045 4.341 1.00 0.00 C ATOM 242 CZ3 TRP X 14 1.665 -0.581 3.269 1.00 0.00 C ATOM 243 CH2 TRP X 14 2.640 -0.241 4.216 1.00 0.00 C ATOM 0 H TRP X 14 -1.024 3.684 -1.308 1.00 0.00 H new ATOM 0 HA TRP X 14 1.784 3.647 -0.629 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -0.271 4.037 0.885 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -0.504 2.301 0.814 1.00 0.00 H new ATOM 0 HD1 TRP X 14 2.008 4.921 2.121 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.469 3.865 3.969 1.00 0.00 H new ATOM 0 HE3 TRP X 14 0.374 0.098 1.698 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 3.843 1.306 5.071 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.330 -1.605 3.197 1.00 0.00 H new ATOM 0 HH2 TRP X 14 3.043 -1.009 4.860 1.00 0.00 H new ATOM 254 N LYS X 15 0.325 1.077 -1.901 1.00 0.00 N ATOM 255 CA LYS X 15 0.532 -0.257 -2.431 1.00 0.00 C ATOM 256 C LYS X 15 1.818 -0.296 -3.255 1.00 0.00 C ATOM 257 O LYS X 15 2.566 -1.271 -3.224 1.00 0.00 O ATOM 258 CB LYS X 15 -0.671 -0.677 -3.285 1.00 0.00 C ATOM 259 CG LYS X 15 -0.563 -2.080 -3.859 1.00 0.00 C ATOM 260 CD LYS X 15 -1.778 -2.437 -4.704 1.00 0.00 C ATOM 261 CE LYS X 15 -3.060 -2.464 -3.884 1.00 0.00 C ATOM 262 NZ LYS X 15 -4.252 -2.760 -4.724 1.00 0.00 N ATOM 0 H LYS X 15 -0.532 1.529 -2.222 1.00 0.00 H new ATOM 0 HA LYS X 15 0.629 -0.960 -1.603 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -1.574 -0.612 -2.678 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -0.786 0.032 -4.105 1.00 0.00 H new ATOM 0 HG2 LYS X 15 0.338 -2.156 -4.467 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -0.461 -2.799 -3.046 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -1.881 -1.714 -5.513 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -1.623 -3.412 -5.166 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -2.973 -3.216 -3.100 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -3.195 -1.502 -3.390 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -5.104 -2.769 -4.127 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -4.351 -2.029 -5.457 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -4.136 -3.689 -5.176 1.00 0.00 H new ATOM 276 N ALA X 16 2.082 0.796 -3.964 1.00 0.00 N ATOM 277 CA ALA X 16 3.271 0.901 -4.793 1.00 0.00 C ATOM 278 C ALA X 16 4.446 1.448 -3.990 1.00 0.00 C ATOM 279 O ALA X 16 5.592 1.417 -4.439 1.00 0.00 O ATOM 280 CB ALA X 16 2.995 1.789 -5.995 1.00 0.00 C ATOM 0 H ALA X 16 1.484 1.622 -3.979 1.00 0.00 H new ATOM 0 HA ALA X 16 3.534 -0.097 -5.144 1.00 0.00 H new ATOM 0 HB1 ALA X 16 3.893 1.860 -6.609 1.00 0.00 H new ATOM 0 HB2 ALA X 16 2.185 1.361 -6.585 1.00 0.00 H new ATOM 0 HB3 ALA X 16 2.709 2.784 -5.654 1.00 0.00 H new ATOM 286 N LEU X 17 4.157 1.938 -2.792 1.00 0.00 N ATOM 287 CA LEU X 17 5.178 2.518 -1.938 1.00 0.00 C ATOM 288 C LEU X 17 5.756 1.441 -1.035 1.00 0.00 C ATOM 289 O LEU X 17 6.939 1.463 -0.698 1.00 0.00 O ATOM 290 CB LEU X 17 4.592 3.660 -1.101 1.00 0.00 C ATOM 291 CG LEU X 17 5.593 4.397 -0.209 1.00 0.00 C ATOM 292 CD1 LEU X 17 6.669 5.071 -1.048 1.00 0.00 C ATOM 293 CD2 LEU X 17 4.875 5.418 0.659 1.00 0.00 C ATOM 0 H LEU X 17 3.219 1.944 -2.391 1.00 0.00 H new ATOM 0 HA LEU X 17 5.973 2.927 -2.561 1.00 0.00 H new ATOM 0 HB2 LEU X 17 4.130 4.382 -1.774 1.00 0.00 H new ATOM 0 HB3 LEU X 17 3.798 3.257 -0.472 1.00 0.00 H new ATOM 0 HG LEU X 17 6.077 3.667 0.441 1.00 0.00 H new ATOM 0 HD11 LEU X 17 7.370 5.589 -0.393 1.00 0.00 H new ATOM 0 HD12 LEU X 17 7.203 4.318 -1.628 1.00 0.00 H new ATOM 0 HD13 LEU X 17 6.206 5.789 -1.725 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.600 5.935 1.288 1.00 0.00 H new ATOM 0 HD22 LEU X 17 4.365 6.142 0.023 1.00 0.00 H new ATOM 0 HD23 LEU X 17 4.144 4.911 1.289 1.00 0.00 H new ATOM 305 N ALA X 18 4.910 0.482 -0.672 1.00 0.00 N ATOM 306 CA ALA X 18 5.326 -0.642 0.153 1.00 0.00 C ATOM 307 C ALA X 18 6.448 -1.422 -0.526 1.00 0.00 C ATOM 308 O ALA X 18 7.325 -1.971 0.136 1.00 0.00 O ATOM 309 CB ALA X 18 4.142 -1.557 0.444 1.00 0.00 C ATOM 0 H ALA X 18 3.926 0.463 -0.940 1.00 0.00 H new ATOM 0 HA ALA X 18 5.703 -0.252 1.098 1.00 0.00 H new ATOM 0 HB1 ALA X 18 4.471 -2.392 1.062 1.00 0.00 H new ATOM 0 HB2 ALA X 18 3.370 -0.997 0.972 1.00 0.00 H new ATOM 0 HB3 ALA X 18 3.737 -1.937 -0.494 1.00 0.00 H new ATOM 315 N LEU X 19 6.420 -1.443 -1.857 1.00 0.00 N ATOM 316 CA LEU X 19 7.440 -2.130 -2.645 1.00 0.00 C ATOM 317 C LEU X 19 8.801 -1.454 -2.497 1.00 0.00 C ATOM 318 O LEU X 19 9.842 -2.078 -2.694 1.00 0.00 O ATOM 319 CB LEU X 19 7.035 -2.159 -4.120 1.00 0.00 C ATOM 320 CG LEU X 19 5.715 -2.874 -4.419 1.00 0.00 C ATOM 321 CD1 LEU X 19 5.388 -2.780 -5.899 1.00 0.00 C ATOM 322 CD2 LEU X 19 5.783 -4.331 -3.986 1.00 0.00 C ATOM 0 H LEU X 19 5.697 -0.989 -2.415 1.00 0.00 H new ATOM 0 HA LEU X 19 7.522 -3.151 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU X 19 6.964 -1.133 -4.481 1.00 0.00 H new ATOM 0 HB3 LEU X 19 7.829 -2.643 -4.689 1.00 0.00 H new ATOM 0 HG LEU X 19 4.923 -2.383 -3.853 1.00 0.00 H new ATOM 0 HD11 LEU X 19 4.447 -3.293 -6.097 1.00 0.00 H new ATOM 0 HD12 LEU X 19 5.298 -1.732 -6.186 1.00 0.00 H new ATOM 0 HD13 LEU X 19 6.185 -3.247 -6.478 1.00 0.00 H new ATOM 0 HD21 LEU X 19 4.835 -4.821 -4.207 1.00 0.00 H new ATOM 0 HD22 LEU X 19 6.586 -4.834 -4.525 1.00 0.00 H new ATOM 0 HD23 LEU X 19 5.977 -4.384 -2.915 1.00 0.00 H new ATOM 334 N LYS X 20 8.784 -0.176 -2.144 1.00 0.00 N ATOM 335 CA LYS X 20 10.013 0.586 -1.961 1.00 0.00 C ATOM 336 C LYS X 20 10.571 0.366 -0.560 1.00 0.00 C ATOM 337 O LYS X 20 11.768 0.528 -0.323 1.00 0.00 O ATOM 338 CB LYS X 20 9.757 2.075 -2.202 1.00 0.00 C ATOM 339 CG LYS X 20 9.326 2.396 -3.623 1.00 0.00 C ATOM 340 CD LYS X 20 10.448 2.134 -4.619 1.00 0.00 C ATOM 341 CE LYS X 20 10.009 2.410 -6.051 1.00 0.00 C ATOM 342 NZ LYS X 20 9.447 3.778 -6.211 1.00 0.00 N ATOM 0 H LYS X 20 7.930 0.357 -1.978 1.00 0.00 H new ATOM 0 HA LYS X 20 10.748 0.237 -2.687 1.00 0.00 H new ATOM 0 HB2 LYS X 20 8.987 2.419 -1.511 1.00 0.00 H new ATOM 0 HB3 LYS X 20 10.665 2.633 -1.972 1.00 0.00 H new ATOM 0 HG2 LYS X 20 8.457 1.793 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS X 20 9.020 3.440 -3.684 1.00 0.00 H new ATOM 0 HD2 LYS X 20 11.305 2.761 -4.374 1.00 0.00 H new ATOM 0 HD3 LYS X 20 10.776 1.098 -4.533 1.00 0.00 H new ATOM 0 HE2 LYS X 20 10.860 2.288 -6.720 1.00 0.00 H new ATOM 0 HE3 LYS X 20 9.262 1.675 -6.349 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 9.351 3.998 -7.223 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 8.513 3.825 -5.756 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 10.084 4.469 -5.766 1.00 0.00 H new ATOM 356 N LEU X 21 9.693 -0.012 0.362 1.00 0.00 N ATOM 357 CA LEU X 21 10.093 -0.308 1.731 1.00 0.00 C ATOM 358 C LEU X 21 10.526 -1.765 1.861 1.00 0.00 C ATOM 359 O LEU X 21 11.068 -2.175 2.888 1.00 0.00 O ATOM 360 CB LEU X 21 8.952 -0.010 2.711 1.00 0.00 C ATOM 361 CG LEU X 21 8.823 1.453 3.161 1.00 0.00 C ATOM 362 CD1 LEU X 21 8.449 2.362 1.999 1.00 0.00 C ATOM 363 CD2 LEU X 21 7.796 1.576 4.280 1.00 0.00 C ATOM 0 H LEU X 21 8.695 -0.121 0.184 1.00 0.00 H new ATOM 0 HA LEU X 21 10.939 0.334 1.979 1.00 0.00 H new ATOM 0 HB2 LEU X 21 8.013 -0.312 2.248 1.00 0.00 H new ATOM 0 HB3 LEU X 21 9.086 -0.632 3.596 1.00 0.00 H new ATOM 0 HG LEU X 21 9.795 1.772 3.536 1.00 0.00 H new ATOM 0 HD11 LEU X 21 8.366 3.390 2.353 1.00 0.00 H new ATOM 0 HD12 LEU X 21 9.219 2.304 1.229 1.00 0.00 H new ATOM 0 HD13 LEU X 21 7.494 2.044 1.581 1.00 0.00 H new ATOM 0 HD21 LEU X 21 7.716 2.619 4.588 1.00 0.00 H new ATOM 0 HD22 LEU X 21 6.826 1.228 3.924 1.00 0.00 H new ATOM 0 HD23 LEU X 21 8.110 0.970 5.130 1.00 0.00 H new ATOM 375 N LYS X 22 10.287 -2.542 0.814 1.00 0.00 N ATOM 376 CA LYS X 22 10.703 -3.939 0.785 1.00 0.00 C ATOM 377 C LYS X 22 12.194 -4.049 0.494 1.00 0.00 C ATOM 378 O LYS X 22 12.605 -4.524 -0.567 1.00 0.00 O ATOM 379 CB LYS X 22 9.903 -4.719 -0.256 1.00 0.00 C ATOM 380 CG LYS X 22 8.449 -4.911 0.129 1.00 0.00 C ATOM 381 CD LYS X 22 7.700 -5.743 -0.895 1.00 0.00 C ATOM 382 CE LYS X 22 6.335 -6.157 -0.370 1.00 0.00 C ATOM 383 NZ LYS X 22 6.453 -6.948 0.886 1.00 0.00 N ATOM 0 H LYS X 22 9.806 -2.229 -0.029 1.00 0.00 H new ATOM 0 HA LYS X 22 10.508 -4.371 1.767 1.00 0.00 H new ATOM 0 HB2 LYS X 22 9.953 -4.195 -1.211 1.00 0.00 H new ATOM 0 HB3 LYS X 22 10.365 -5.695 -0.403 1.00 0.00 H new ATOM 0 HG2 LYS X 22 8.392 -5.396 1.103 1.00 0.00 H new ATOM 0 HG3 LYS X 22 7.968 -3.938 0.229 1.00 0.00 H new ATOM 0 HD2 LYS X 22 7.581 -5.172 -1.816 1.00 0.00 H new ATOM 0 HD3 LYS X 22 8.282 -6.630 -1.143 1.00 0.00 H new ATOM 0 HE2 LYS X 22 5.729 -5.269 -0.187 1.00 0.00 H new ATOM 0 HE3 LYS X 22 5.816 -6.747 -1.126 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 5.788 -7.747 0.857 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 7.424 -7.309 0.979 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 6.230 -6.341 1.701 1.00 0.00 H new ATOM 397 N LYS X 23 12.995 -3.600 1.444 1.00 0.00 N ATOM 398 CA LYS X 23 14.439 -3.623 1.312 1.00 0.00 C ATOM 399 C LYS X 23 15.000 -4.892 1.939 1.00 0.00 C ATOM 400 O LYS X 23 16.185 -5.198 1.807 1.00 0.00 O ATOM 401 CB LYS X 23 15.042 -2.382 1.974 1.00 0.00 C ATOM 402 CG LYS X 23 14.328 -1.099 1.579 1.00 0.00 C ATOM 403 CD LYS X 23 14.958 0.125 2.214 1.00 0.00 C ATOM 404 CE LYS X 23 14.092 1.355 1.992 1.00 0.00 C ATOM 405 NZ LYS X 23 14.770 2.602 2.424 1.00 0.00 N ATOM 0 H LYS X 23 12.663 -3.210 2.326 1.00 0.00 H new ATOM 0 HA LYS X 23 14.703 -3.615 0.254 1.00 0.00 H new ATOM 0 HB2 LYS X 23 15.001 -2.497 3.057 1.00 0.00 H new ATOM 0 HB3 LYS X 23 16.095 -2.305 1.702 1.00 0.00 H new ATOM 0 HG2 LYS X 23 14.347 -0.994 0.494 1.00 0.00 H new ATOM 0 HG3 LYS X 23 13.281 -1.162 1.875 1.00 0.00 H new ATOM 0 HD2 LYS X 23 15.092 -0.043 3.283 1.00 0.00 H new ATOM 0 HD3 LYS X 23 15.949 0.291 1.790 1.00 0.00 H new ATOM 0 HE2 LYS X 23 13.835 1.430 0.935 1.00 0.00 H new ATOM 0 HE3 LYS X 23 13.157 1.243 2.541 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 14.143 3.415 2.254 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 14.993 2.543 3.438 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 15.650 2.724 1.883 1.00 0.00 H new