USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 241 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+ 150:sc= -0.0334 (180deg=-0.197) USER MOD Single : X 1 LYS NZ :NH3+ -107:sc= -0.897 (180deg=-3.13!) USER MOD Single : X 2 LYS NZ :NH3+ 163:sc= -0.0277 (180deg=-0.247) 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+ 166:sc= -0.0229 (180deg=-0.216) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 23 LYS NZ :NH3+ -163:sc= -0.176 (180deg=-0.703) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 14.461 14.841 4.959 1.00 0.00 N ATOM 2 CA LYS X 1 15.496 14.775 3.904 1.00 0.00 C ATOM 3 C LYS X 1 15.127 13.698 2.889 1.00 0.00 C ATOM 4 O LYS X 1 14.774 12.581 3.270 1.00 0.00 O ATOM 5 CB LYS X 1 16.879 14.514 4.518 1.00 0.00 C ATOM 6 CG LYS X 1 16.996 13.206 5.284 1.00 0.00 C ATOM 7 CD LYS X 1 18.310 13.108 6.055 1.00 0.00 C ATOM 8 CE LYS X 1 19.537 13.013 5.149 1.00 0.00 C ATOM 9 NZ LYS X 1 19.929 14.325 4.561 1.00 0.00 N ATOM 0 H1 LYS X 1 14.895 15.147 5.853 1.00 0.00 H new ATOM 0 H2 LYS X 1 13.725 15.521 4.681 1.00 0.00 H new ATOM 0 H3 LYS X 1 14.034 13.901 5.086 1.00 0.00 H new ATOM 0 HA LYS X 1 15.543 15.734 3.388 1.00 0.00 H new ATOM 0 HB2 LYS X 1 17.623 14.521 3.721 1.00 0.00 H new ATOM 0 HB3 LYS X 1 17.124 15.336 5.190 1.00 0.00 H new ATOM 0 HG2 LYS X 1 16.161 13.117 5.979 1.00 0.00 H new ATOM 0 HG3 LYS X 1 16.921 12.371 4.588 1.00 0.00 H new ATOM 0 HD2 LYS X 1 18.410 13.981 6.701 1.00 0.00 H new ATOM 0 HD3 LYS X 1 18.278 12.233 6.704 1.00 0.00 H new ATOM 0 HE2 LYS X 1 20.374 12.613 5.721 1.00 0.00 H new ATOM 0 HE3 LYS X 1 19.334 12.306 4.344 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 19.682 14.341 3.551 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 19.425 15.090 5.053 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 20.954 14.461 4.668 1.00 0.00 H new ATOM 25 N LYS X 2 15.201 14.049 1.606 1.00 0.00 N ATOM 26 CA LYS X 2 14.728 13.187 0.517 1.00 0.00 C ATOM 27 C LYS X 2 13.204 13.093 0.534 1.00 0.00 C ATOM 28 O LYS X 2 12.528 13.660 -0.322 1.00 0.00 O ATOM 29 CB LYS X 2 15.335 11.777 0.583 1.00 0.00 C ATOM 30 CG LYS X 2 16.815 11.723 0.246 1.00 0.00 C ATOM 31 CD LYS X 2 17.087 12.244 -1.159 1.00 0.00 C ATOM 32 CE LYS X 2 18.511 11.953 -1.602 1.00 0.00 C ATOM 33 NZ LYS X 2 18.737 10.497 -1.803 1.00 0.00 N ATOM 0 H LYS X 2 15.590 14.937 1.289 1.00 0.00 H new ATOM 0 HA LYS X 2 15.057 13.646 -0.416 1.00 0.00 H new ATOM 0 HB2 LYS X 2 15.187 11.376 1.586 1.00 0.00 H new ATOM 0 HB3 LYS X 2 14.793 11.127 -0.104 1.00 0.00 H new ATOM 0 HG2 LYS X 2 17.376 12.315 0.969 1.00 0.00 H new ATOM 0 HG3 LYS X 2 17.171 10.696 0.330 1.00 0.00 H new ATOM 0 HD2 LYS X 2 16.388 11.786 -1.858 1.00 0.00 H new ATOM 0 HD3 LYS X 2 16.909 13.319 -1.189 1.00 0.00 H new ATOM 0 HE2 LYS X 2 18.720 12.485 -2.530 1.00 0.00 H new ATOM 0 HE3 LYS X 2 19.209 12.330 -0.855 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 19.599 10.354 -2.368 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 18.847 10.032 -0.879 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 17.923 10.085 -2.303 1.00 0.00 H new ATOM 47 N LEU X 3 12.674 12.382 1.519 1.00 0.00 N ATOM 48 CA LEU X 3 11.237 12.235 1.688 1.00 0.00 C ATOM 49 C LEU X 3 10.871 12.405 3.156 1.00 0.00 C ATOM 50 O LEU X 3 11.109 11.517 3.976 1.00 0.00 O ATOM 51 CB LEU X 3 10.773 10.864 1.180 1.00 0.00 C ATOM 52 CG LEU X 3 10.935 10.631 -0.326 1.00 0.00 C ATOM 53 CD1 LEU X 3 10.581 9.197 -0.681 1.00 0.00 C ATOM 54 CD2 LEU X 3 10.067 11.601 -1.113 1.00 0.00 C ATOM 0 H LEU X 3 13.227 11.892 2.222 1.00 0.00 H new ATOM 0 HA LEU X 3 10.734 13.005 1.104 1.00 0.00 H new ATOM 0 HB2 LEU X 3 11.329 10.092 1.712 1.00 0.00 H new ATOM 0 HB3 LEU X 3 9.722 10.736 1.439 1.00 0.00 H new ATOM 0 HG LEU X 3 11.977 10.808 -0.591 1.00 0.00 H new ATOM 0 HD11 LEU X 3 10.701 9.048 -1.754 1.00 0.00 H new ATOM 0 HD12 LEU X 3 11.241 8.516 -0.144 1.00 0.00 H new ATOM 0 HD13 LEU X 3 9.547 8.997 -0.400 1.00 0.00 H new ATOM 0 HD21 LEU X 3 10.195 11.420 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU X 3 9.021 11.454 -0.843 1.00 0.00 H new ATOM 0 HD23 LEU X 3 10.362 12.624 -0.880 1.00 0.00 H new ATOM 66 N LYS X 4 10.322 13.561 3.490 1.00 0.00 N ATOM 67 CA LYS X 4 9.919 13.849 4.857 1.00 0.00 C ATOM 68 C LYS X 4 8.613 13.141 5.190 1.00 0.00 C ATOM 69 O LYS X 4 8.590 12.211 5.997 1.00 0.00 O ATOM 70 CB LYS X 4 9.758 15.356 5.063 1.00 0.00 C ATOM 71 CG LYS X 4 9.437 15.751 6.495 1.00 0.00 C ATOM 72 CD LYS X 4 8.862 17.155 6.568 1.00 0.00 C ATOM 73 CE LYS X 4 7.524 17.236 5.848 1.00 0.00 C ATOM 74 NZ LYS X 4 6.923 18.591 5.928 1.00 0.00 N ATOM 0 H LYS X 4 10.144 14.318 2.830 1.00 0.00 H new ATOM 0 HA LYS X 4 10.699 13.483 5.524 1.00 0.00 H new ATOM 0 HB2 LYS X 4 10.677 15.855 4.756 1.00 0.00 H new ATOM 0 HB3 LYS X 4 8.965 15.719 4.410 1.00 0.00 H new ATOM 0 HG2 LYS X 4 8.725 15.042 6.918 1.00 0.00 H new ATOM 0 HG3 LYS X 4 10.341 15.695 7.101 1.00 0.00 H new ATOM 0 HD2 LYS X 4 8.736 17.446 7.611 1.00 0.00 H new ATOM 0 HD3 LYS X 4 9.562 17.862 6.122 1.00 0.00 H new ATOM 0 HE2 LYS X 4 7.660 16.962 4.802 1.00 0.00 H new ATOM 0 HE3 LYS X 4 6.836 16.510 6.281 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 6.013 18.598 5.424 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 6.768 18.844 6.925 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 7.566 19.282 5.491 1.00 0.00 H new ATOM 88 N LEU X 5 7.530 13.581 4.555 1.00 0.00 N ATOM 89 CA LEU X 5 6.212 13.004 4.783 1.00 0.00 C ATOM 90 C LEU X 5 5.196 13.610 3.821 1.00 0.00 C ATOM 91 O LEU X 5 4.843 14.783 3.939 1.00 0.00 O ATOM 92 CB LEU X 5 5.757 13.242 6.228 1.00 0.00 C ATOM 93 CG LEU X 5 4.425 12.585 6.606 1.00 0.00 C ATOM 94 CD1 LEU X 5 4.516 11.072 6.480 1.00 0.00 C ATOM 95 CD2 LEU X 5 4.020 12.975 8.018 1.00 0.00 C ATOM 0 H LEU X 5 7.542 14.341 3.874 1.00 0.00 H new ATOM 0 HA LEU X 5 6.278 11.930 4.608 1.00 0.00 H new ATOM 0 HB2 LEU X 5 6.530 12.873 6.902 1.00 0.00 H new ATOM 0 HB3 LEU X 5 5.675 14.316 6.395 1.00 0.00 H new ATOM 0 HG LEU X 5 3.661 12.942 5.915 1.00 0.00 H new ATOM 0 HD11 LEU X 5 3.560 10.626 6.753 1.00 0.00 H new ATOM 0 HD12 LEU X 5 4.760 10.807 5.451 1.00 0.00 H new ATOM 0 HD13 LEU X 5 5.294 10.698 7.145 1.00 0.00 H new ATOM 0 HD21 LEU X 5 3.072 12.499 8.269 1.00 0.00 H new ATOM 0 HD22 LEU X 5 4.787 12.648 8.720 1.00 0.00 H new ATOM 0 HD23 LEU X 5 3.910 14.058 8.079 1.00 0.00 H new ATOM 107 N ALA X 6 4.739 12.807 2.869 1.00 0.00 N ATOM 108 CA ALA X 6 3.759 13.259 1.888 1.00 0.00 C ATOM 109 C ALA X 6 3.031 12.070 1.274 1.00 0.00 C ATOM 110 O ALA X 6 1.810 12.072 1.154 1.00 0.00 O ATOM 111 CB ALA X 6 4.428 14.095 0.803 1.00 0.00 C ATOM 0 H ALA X 6 5.032 11.837 2.755 1.00 0.00 H new ATOM 0 HA ALA X 6 3.028 13.885 2.399 1.00 0.00 H new ATOM 0 HB1 ALA X 6 3.679 14.422 0.082 1.00 0.00 H new ATOM 0 HB2 ALA X 6 4.901 14.967 1.255 1.00 0.00 H new ATOM 0 HB3 ALA X 6 5.183 13.495 0.295 1.00 0.00 H new ATOM 117 N LEU X 7 3.789 11.050 0.904 1.00 0.00 N ATOM 118 CA LEU X 7 3.228 9.836 0.326 1.00 0.00 C ATOM 119 C LEU X 7 2.676 8.937 1.426 1.00 0.00 C ATOM 120 O LEU X 7 3.220 7.872 1.713 1.00 0.00 O ATOM 121 CB LEU X 7 4.294 9.099 -0.483 1.00 0.00 C ATOM 122 CG LEU X 7 4.850 9.870 -1.682 1.00 0.00 C ATOM 123 CD1 LEU X 7 5.941 9.067 -2.369 1.00 0.00 C ATOM 124 CD2 LEU X 7 3.740 10.207 -2.665 1.00 0.00 C ATOM 0 H LEU X 7 4.805 11.038 0.995 1.00 0.00 H new ATOM 0 HA LEU X 7 2.411 10.107 -0.342 1.00 0.00 H new ATOM 0 HB2 LEU X 7 5.121 8.846 0.181 1.00 0.00 H new ATOM 0 HB3 LEU X 7 3.872 8.159 -0.839 1.00 0.00 H new ATOM 0 HG LEU X 7 5.282 10.803 -1.319 1.00 0.00 H new ATOM 0 HD11 LEU X 7 6.326 9.629 -3.220 1.00 0.00 H new ATOM 0 HD12 LEU X 7 6.750 8.876 -1.664 1.00 0.00 H new ATOM 0 HD13 LEU X 7 5.531 8.119 -2.717 1.00 0.00 H new ATOM 0 HD21 LEU X 7 4.156 10.755 -3.510 1.00 0.00 H new ATOM 0 HD22 LEU X 7 3.278 9.286 -3.022 1.00 0.00 H new ATOM 0 HD23 LEU X 7 2.989 10.821 -2.169 1.00 0.00 H new ATOM 136 N ALA X 8 1.606 9.399 2.047 1.00 0.00 N ATOM 137 CA ALA X 8 0.956 8.675 3.126 1.00 0.00 C ATOM 138 C ALA X 8 -0.407 9.283 3.402 1.00 0.00 C ATOM 139 O ALA X 8 -1.412 8.583 3.464 1.00 0.00 O ATOM 140 CB ALA X 8 1.809 8.698 4.390 1.00 0.00 C ATOM 0 H ALA X 8 1.162 10.288 1.818 1.00 0.00 H new ATOM 0 HA ALA X 8 0.832 7.636 2.821 1.00 0.00 H new ATOM 0 HB1 ALA X 8 1.300 8.149 5.182 1.00 0.00 H new ATOM 0 HB2 ALA X 8 2.773 8.231 4.187 1.00 0.00 H new ATOM 0 HB3 ALA X 8 1.964 9.730 4.705 1.00 0.00 H new ATOM 146 N LYS X 9 -0.426 10.606 3.533 1.00 0.00 N ATOM 147 CA LYS X 9 -1.654 11.334 3.831 1.00 0.00 C ATOM 148 C LYS X 9 -2.733 11.114 2.761 1.00 0.00 C ATOM 149 O LYS X 9 -3.848 10.717 3.093 1.00 0.00 O ATOM 150 CB LYS X 9 -1.359 12.829 4.003 1.00 0.00 C ATOM 151 CG LYS X 9 -0.520 13.150 5.231 1.00 0.00 C ATOM 152 CD LYS X 9 -1.251 12.769 6.508 1.00 0.00 C ATOM 153 CE LYS X 9 -2.490 13.628 6.725 1.00 0.00 C ATOM 154 NZ LYS X 9 -3.365 13.083 7.794 1.00 0.00 N ATOM 0 H LYS X 9 0.399 11.198 3.437 1.00 0.00 H new ATOM 0 HA LYS X 9 -2.048 10.939 4.768 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -0.841 13.193 3.115 1.00 0.00 H new ATOM 0 HB3 LYS X 9 -2.302 13.371 4.067 1.00 0.00 H new ATOM 0 HG2 LYS X 9 0.428 12.615 5.178 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -0.285 14.214 5.247 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -1.540 11.719 6.463 1.00 0.00 H new ATOM 0 HD3 LYS X 9 -0.579 12.878 7.359 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -2.187 14.642 6.986 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -3.053 13.694 5.794 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 -4.196 13.697 7.909 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -3.676 12.125 7.534 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 -2.837 13.044 8.689 1.00 0.00 H new ATOM 168 N PRO X 10 -2.440 11.351 1.462 1.00 0.00 N ATOM 169 CA PRO X 10 -3.444 11.167 0.408 1.00 0.00 C ATOM 170 C PRO X 10 -3.627 9.708 -0.004 1.00 0.00 C ATOM 171 O PRO X 10 -4.491 9.392 -0.827 1.00 0.00 O ATOM 172 CB PRO X 10 -2.876 11.973 -0.755 1.00 0.00 C ATOM 173 CG PRO X 10 -1.400 11.881 -0.580 1.00 0.00 C ATOM 174 CD PRO X 10 -1.160 11.854 0.909 1.00 0.00 C ATOM 0 HA PRO X 10 -4.432 11.485 0.739 1.00 0.00 H new ATOM 0 HB2 PRO X 10 -3.189 11.562 -1.715 1.00 0.00 H new ATOM 0 HB3 PRO X 10 -3.216 13.008 -0.725 1.00 0.00 H new ATOM 0 HG2 PRO X 10 -1.006 10.983 -1.055 1.00 0.00 H new ATOM 0 HG3 PRO X 10 -0.898 12.732 -1.041 1.00 0.00 H new ATOM 0 HD2 PRO X 10 -0.327 11.200 1.169 1.00 0.00 H new ATOM 0 HD3 PRO X 10 -0.919 12.845 1.294 1.00 0.00 H new ATOM 182 N ALA X 11 -2.817 8.826 0.588 1.00 0.00 N ATOM 183 CA ALA X 11 -2.811 7.402 0.242 1.00 0.00 C ATOM 184 C ALA X 11 -2.485 7.206 -1.236 1.00 0.00 C ATOM 185 O ALA X 11 -2.972 6.275 -1.882 1.00 0.00 O ATOM 186 CB ALA X 11 -4.142 6.752 0.599 1.00 0.00 C ATOM 0 H ALA X 11 -2.150 9.077 1.317 1.00 0.00 H new ATOM 0 HA ALA X 11 -2.032 6.913 0.826 1.00 0.00 H new ATOM 0 HB1 ALA X 11 -4.114 5.695 0.333 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -4.320 6.852 1.670 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -4.946 7.243 0.050 1.00 0.00 H new ATOM 192 N LEU X 12 -1.650 8.092 -1.758 1.00 0.00 N ATOM 193 CA LEU X 12 -1.274 8.068 -3.162 1.00 0.00 C ATOM 194 C LEU X 12 -0.169 7.052 -3.413 1.00 0.00 C ATOM 195 O LEU X 12 0.942 7.199 -2.906 1.00 0.00 O ATOM 196 CB LEU X 12 -0.815 9.461 -3.604 1.00 0.00 C ATOM 197 CG LEU X 12 -0.347 9.571 -5.057 1.00 0.00 C ATOM 198 CD1 LEU X 12 -1.497 9.307 -6.015 1.00 0.00 C ATOM 199 CD2 LEU X 12 0.257 10.942 -5.322 1.00 0.00 C ATOM 0 H LEU X 12 -1.216 8.844 -1.223 1.00 0.00 H new ATOM 0 HA LEU X 12 -2.147 7.774 -3.745 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -1.637 10.160 -3.452 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -0.001 9.779 -2.953 1.00 0.00 H new ATOM 0 HG LEU X 12 0.420 8.815 -5.224 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -1.141 9.390 -7.042 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -1.888 8.303 -5.847 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -2.288 10.038 -5.844 1.00 0.00 H new ATOM 0 HD21 LEU X 12 0.584 11.001 -6.360 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -0.491 11.712 -5.133 1.00 0.00 H new ATOM 0 HD23 LEU X 12 1.111 11.097 -4.663 1.00 0.00 H new ATOM 211 N LEU X 13 -0.500 6.019 -4.187 1.00 0.00 N ATOM 212 CA LEU X 13 0.457 4.985 -4.571 1.00 0.00 C ATOM 213 C LEU X 13 1.004 4.260 -3.349 1.00 0.00 C ATOM 214 O LEU X 13 2.117 3.737 -3.376 1.00 0.00 O ATOM 215 CB LEU X 13 1.619 5.588 -5.376 1.00 0.00 C ATOM 216 CG LEU X 13 1.225 6.279 -6.683 1.00 0.00 C ATOM 217 CD1 LEU X 13 2.441 6.926 -7.332 1.00 0.00 C ATOM 218 CD2 LEU X 13 0.583 5.283 -7.634 1.00 0.00 C ATOM 0 H LEU X 13 -1.437 5.877 -4.564 1.00 0.00 H new ATOM 0 HA LEU X 13 -0.073 4.266 -5.195 1.00 0.00 H new ATOM 0 HB2 LEU X 13 2.139 6.310 -4.746 1.00 0.00 H new ATOM 0 HB3 LEU X 13 2.330 4.794 -5.605 1.00 0.00 H new ATOM 0 HG LEU X 13 0.499 7.060 -6.456 1.00 0.00 H new ATOM 0 HD11 LEU X 13 2.142 7.413 -8.260 1.00 0.00 H new ATOM 0 HD12 LEU X 13 2.864 7.667 -6.654 1.00 0.00 H new ATOM 0 HD13 LEU X 13 3.188 6.162 -7.547 1.00 0.00 H new ATOM 0 HD21 LEU X 13 0.308 5.789 -8.559 1.00 0.00 H new ATOM 0 HD22 LEU X 13 1.290 4.483 -7.854 1.00 0.00 H new ATOM 0 HD23 LEU X 13 -0.310 4.862 -7.172 1.00 0.00 H new ATOM 230 N TRP X 14 0.197 4.186 -2.299 1.00 0.00 N ATOM 231 CA TRP X 14 0.642 3.640 -1.029 1.00 0.00 C ATOM 232 C TRP X 14 0.754 2.133 -1.161 1.00 0.00 C ATOM 233 O TRP X 14 1.593 1.490 -0.529 1.00 0.00 O ATOM 234 CB TRP X 14 -0.350 4.021 0.079 1.00 0.00 C ATOM 235 CG TRP X 14 0.199 3.905 1.475 1.00 0.00 C ATOM 236 CD1 TRP X 14 1.384 3.344 1.855 1.00 0.00 C ATOM 237 CD2 TRP X 14 -0.429 4.368 2.677 1.00 0.00 C ATOM 238 NE1 TRP X 14 1.529 3.426 3.218 1.00 0.00 N ATOM 239 CE2 TRP X 14 0.431 4.054 3.746 1.00 0.00 C ATOM 240 CE3 TRP X 14 -1.634 5.021 2.954 1.00 0.00 C ATOM 241 CZ2 TRP X 14 0.121 4.366 5.067 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -1.940 5.331 4.264 1.00 0.00 C ATOM 243 CH2 TRP X 14 -1.064 5.006 5.307 1.00 0.00 C ATOM 0 H TRP X 14 -0.774 4.500 -2.305 1.00 0.00 H new ATOM 0 HA TRP X 14 1.616 4.050 -0.763 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -0.681 5.047 -0.084 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -1.231 3.385 -0.005 1.00 0.00 H new ATOM 0 HD1 TRP X 14 2.103 2.900 1.182 1.00 0.00 H new ATOM 0 HE1 TRP X 14 2.325 3.076 3.751 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -2.314 5.279 2.156 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 0.792 4.112 5.874 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -2.870 5.832 4.488 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -1.329 5.266 6.321 1.00 0.00 H new ATOM 254 N LYS X 15 -0.085 1.577 -2.024 1.00 0.00 N ATOM 255 CA LYS X 15 -0.064 0.154 -2.296 1.00 0.00 C ATOM 256 C LYS X 15 1.215 -0.235 -3.036 1.00 0.00 C ATOM 257 O LYS X 15 1.634 -1.393 -3.021 1.00 0.00 O ATOM 258 CB LYS X 15 -1.290 -0.260 -3.113 1.00 0.00 C ATOM 259 CG LYS X 15 -2.616 0.031 -2.425 1.00 0.00 C ATOM 260 CD LYS X 15 -3.792 -0.458 -3.255 1.00 0.00 C ATOM 261 CE LYS X 15 -5.121 -0.082 -2.619 1.00 0.00 C ATOM 262 NZ LYS X 15 -5.322 1.392 -2.585 1.00 0.00 N ATOM 0 H LYS X 15 -0.790 2.096 -2.548 1.00 0.00 H new ATOM 0 HA LYS X 15 -0.089 -0.371 -1.341 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -1.268 0.258 -4.072 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -1.229 -1.327 -3.326 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -2.634 -0.451 -1.447 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.711 1.103 -2.254 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -3.734 -0.031 -4.256 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -3.735 -1.541 -3.366 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -5.935 -0.547 -3.176 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -5.163 -0.478 -1.604 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -6.318 1.602 -2.370 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -4.714 1.808 -1.851 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -5.075 1.797 -3.510 1.00 0.00 H new ATOM 276 N ALA X 16 1.836 0.746 -3.678 1.00 0.00 N ATOM 277 CA ALA X 16 3.056 0.516 -4.437 1.00 0.00 C ATOM 278 C ALA X 16 4.281 0.955 -3.646 1.00 0.00 C ATOM 279 O ALA X 16 5.416 0.713 -4.052 1.00 0.00 O ATOM 280 CB ALA X 16 2.988 1.245 -5.768 1.00 0.00 C ATOM 0 H ALA X 16 1.512 1.713 -3.687 1.00 0.00 H new ATOM 0 HA ALA X 16 3.147 -0.553 -4.627 1.00 0.00 H new ATOM 0 HB1 ALA X 16 3.906 1.066 -6.328 1.00 0.00 H new ATOM 0 HB2 ALA X 16 2.136 0.878 -6.341 1.00 0.00 H new ATOM 0 HB3 ALA X 16 2.873 2.314 -5.592 1.00 0.00 H new ATOM 286 N LEU X 17 4.047 1.578 -2.497 1.00 0.00 N ATOM 287 CA LEU X 17 5.131 2.067 -1.663 1.00 0.00 C ATOM 288 C LEU X 17 5.650 0.950 -0.775 1.00 0.00 C ATOM 289 O LEU X 17 6.590 1.131 -0.003 1.00 0.00 O ATOM 290 CB LEU X 17 4.675 3.255 -0.811 1.00 0.00 C ATOM 291 CG LEU X 17 4.351 4.528 -1.592 1.00 0.00 C ATOM 292 CD1 LEU X 17 3.829 5.605 -0.654 1.00 0.00 C ATOM 293 CD2 LEU X 17 5.577 5.019 -2.348 1.00 0.00 C ATOM 0 H LEU X 17 3.114 1.755 -2.124 1.00 0.00 H new ATOM 0 HA LEU X 17 5.937 2.407 -2.314 1.00 0.00 H new ATOM 0 HB2 LEU X 17 3.791 2.959 -0.247 1.00 0.00 H new ATOM 0 HB3 LEU X 17 5.456 3.482 -0.085 1.00 0.00 H new ATOM 0 HG LEU X 17 3.573 4.300 -2.320 1.00 0.00 H new ATOM 0 HD11 LEU X 17 3.603 6.506 -1.224 1.00 0.00 H new ATOM 0 HD12 LEU X 17 2.924 5.251 -0.161 1.00 0.00 H new ATOM 0 HD13 LEU X 17 4.586 5.832 0.097 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.326 5.926 -2.898 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.379 5.233 -1.641 1.00 0.00 H new ATOM 0 HD23 LEU X 17 5.905 4.250 -3.047 1.00 0.00 H new ATOM 305 N ALA X 18 5.034 -0.216 -0.903 1.00 0.00 N ATOM 306 CA ALA X 18 5.481 -1.392 -0.184 1.00 0.00 C ATOM 307 C ALA X 18 6.829 -1.859 -0.724 1.00 0.00 C ATOM 308 O ALA X 18 7.538 -2.636 -0.088 1.00 0.00 O ATOM 309 CB ALA X 18 4.445 -2.499 -0.286 1.00 0.00 C ATOM 0 H ALA X 18 4.222 -0.370 -1.500 1.00 0.00 H new ATOM 0 HA ALA X 18 5.603 -1.136 0.868 1.00 0.00 H new ATOM 0 HB1 ALA X 18 4.795 -3.376 0.259 1.00 0.00 H new ATOM 0 HB2 ALA X 18 3.503 -2.157 0.143 1.00 0.00 H new ATOM 0 HB3 ALA X 18 4.293 -2.760 -1.333 1.00 0.00 H new ATOM 315 N LEU X 19 7.172 -1.367 -1.909 1.00 0.00 N ATOM 316 CA LEU X 19 8.441 -1.695 -2.545 1.00 0.00 C ATOM 317 C LEU X 19 9.296 -0.437 -2.684 1.00 0.00 C ATOM 318 O LEU X 19 10.050 -0.286 -3.649 1.00 0.00 O ATOM 319 CB LEU X 19 8.201 -2.316 -3.926 1.00 0.00 C ATOM 320 CG LEU X 19 7.237 -3.507 -3.958 1.00 0.00 C ATOM 321 CD1 LEU X 19 7.053 -4.002 -5.384 1.00 0.00 C ATOM 322 CD2 LEU X 19 7.739 -4.633 -3.067 1.00 0.00 C ATOM 0 H LEU X 19 6.583 -0.735 -2.452 1.00 0.00 H new ATOM 0 HA LEU X 19 8.967 -2.418 -1.921 1.00 0.00 H new ATOM 0 HB2 LEU X 19 7.816 -1.542 -4.591 1.00 0.00 H new ATOM 0 HB3 LEU X 19 9.160 -2.637 -4.332 1.00 0.00 H new ATOM 0 HG LEU X 19 6.272 -3.174 -3.577 1.00 0.00 H new ATOM 0 HD11 LEU X 19 6.366 -4.848 -5.390 1.00 0.00 H new ATOM 0 HD12 LEU X 19 6.645 -3.199 -5.998 1.00 0.00 H new ATOM 0 HD13 LEU X 19 8.016 -4.314 -5.788 1.00 0.00 H new ATOM 0 HD21 LEU X 19 7.039 -5.467 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU X 19 8.717 -4.964 -3.415 1.00 0.00 H new ATOM 0 HD23 LEU X 19 7.821 -4.276 -2.041 1.00 0.00 H new ATOM 334 N LYS X 20 9.175 0.462 -1.710 1.00 0.00 N ATOM 335 CA LYS X 20 9.884 1.742 -1.747 1.00 0.00 C ATOM 336 C LYS X 20 11.398 1.547 -1.688 1.00 0.00 C ATOM 337 O LYS X 20 12.155 2.325 -2.272 1.00 0.00 O ATOM 338 CB LYS X 20 9.428 2.651 -0.597 1.00 0.00 C ATOM 339 CG LYS X 20 9.649 2.064 0.788 1.00 0.00 C ATOM 340 CD LYS X 20 9.255 3.046 1.881 1.00 0.00 C ATOM 341 CE LYS X 20 9.477 2.448 3.265 1.00 0.00 C ATOM 342 NZ LYS X 20 9.169 3.413 4.356 1.00 0.00 N ATOM 0 H LYS X 20 8.592 0.329 -0.884 1.00 0.00 H new ATOM 0 HA LYS X 20 9.639 2.220 -2.695 1.00 0.00 H new ATOM 0 HB2 LYS X 20 9.960 3.600 -0.666 1.00 0.00 H new ATOM 0 HB3 LYS X 20 8.368 2.870 -0.721 1.00 0.00 H new ATOM 0 HG2 LYS X 20 9.067 1.149 0.893 1.00 0.00 H new ATOM 0 HG3 LYS X 20 10.698 1.790 0.905 1.00 0.00 H new ATOM 0 HD2 LYS X 20 9.839 3.961 1.779 1.00 0.00 H new ATOM 0 HD3 LYS X 20 8.207 3.322 1.765 1.00 0.00 H new ATOM 0 HE2 LYS X 20 8.852 1.562 3.380 1.00 0.00 H new ATOM 0 HE3 LYS X 20 10.513 2.121 3.355 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 9.335 2.960 5.277 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 9.783 4.248 4.265 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 8.173 3.706 4.289 1.00 0.00 H new ATOM 356 N LEU X 21 11.844 0.512 -0.992 1.00 0.00 N ATOM 357 CA LEU X 21 13.271 0.272 -0.842 1.00 0.00 C ATOM 358 C LEU X 21 13.735 -0.882 -1.718 1.00 0.00 C ATOM 359 O LEU X 21 14.924 -1.019 -1.997 1.00 0.00 O ATOM 360 CB LEU X 21 13.627 -0.012 0.619 1.00 0.00 C ATOM 361 CG LEU X 21 13.485 1.179 1.566 1.00 0.00 C ATOM 362 CD1 LEU X 21 13.746 0.752 3.000 1.00 0.00 C ATOM 363 CD2 LEU X 21 14.439 2.293 1.163 1.00 0.00 C ATOM 0 H LEU X 21 11.245 -0.169 -0.526 1.00 0.00 H new ATOM 0 HA LEU X 21 13.786 1.178 -1.162 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.992 -0.821 0.980 1.00 0.00 H new ATOM 0 HB3 LEU X 21 14.656 -0.370 0.663 1.00 0.00 H new ATOM 0 HG LEU X 21 12.464 1.555 1.498 1.00 0.00 H new ATOM 0 HD11 LEU X 21 13.641 1.612 3.661 1.00 0.00 H new ATOM 0 HD12 LEU X 21 13.028 -0.016 3.287 1.00 0.00 H new ATOM 0 HD13 LEU X 21 14.757 0.353 3.083 1.00 0.00 H new ATOM 0 HD21 LEU X 21 14.326 3.134 1.847 1.00 0.00 H new ATOM 0 HD22 LEU X 21 15.465 1.927 1.205 1.00 0.00 H new ATOM 0 HD23 LEU X 21 14.211 2.618 0.148 1.00 0.00 H new ATOM 375 N LYS X 22 12.777 -1.702 -2.153 1.00 0.00 N ATOM 376 CA LYS X 22 13.073 -2.908 -2.929 1.00 0.00 C ATOM 377 C LYS X 22 13.962 -3.844 -2.116 1.00 0.00 C ATOM 378 O LYS X 22 14.788 -4.573 -2.670 1.00 0.00 O ATOM 379 CB LYS X 22 13.754 -2.553 -4.258 1.00 0.00 C ATOM 380 CG LYS X 22 12.918 -1.656 -5.157 1.00 0.00 C ATOM 381 CD LYS X 22 13.716 -1.180 -6.361 1.00 0.00 C ATOM 382 CE LYS X 22 14.921 -0.346 -5.942 1.00 0.00 C ATOM 383 NZ LYS X 22 15.630 0.237 -7.114 1.00 0.00 N ATOM 0 H LYS X 22 11.783 -1.552 -1.980 1.00 0.00 H new ATOM 0 HA LYS X 22 12.133 -3.411 -3.154 1.00 0.00 H new ATOM 0 HB2 LYS X 22 14.703 -2.059 -4.048 1.00 0.00 H new ATOM 0 HB3 LYS X 22 13.986 -3.474 -4.794 1.00 0.00 H new ATOM 0 HG2 LYS X 22 12.035 -2.198 -5.495 1.00 0.00 H new ATOM 0 HG3 LYS X 22 12.565 -0.795 -4.589 1.00 0.00 H new ATOM 0 HD2 LYS X 22 14.052 -2.041 -6.939 1.00 0.00 H new ATOM 0 HD3 LYS X 22 13.073 -0.589 -7.014 1.00 0.00 H new ATOM 0 HE2 LYS X 22 14.594 0.456 -5.280 1.00 0.00 H new ATOM 0 HE3 LYS X 22 15.612 -0.968 -5.373 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 16.443 0.796 -6.785 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 15.965 -0.529 -7.733 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 14.979 0.851 -7.644 1.00 0.00 H new ATOM 397 N LYS X 23 13.759 -3.811 -0.798 1.00 0.00 N ATOM 398 CA LYS X 23 14.600 -4.527 0.155 1.00 0.00 C ATOM 399 C LYS X 23 16.032 -4.006 0.101 1.00 0.00 C ATOM 400 O LYS X 23 16.932 -4.660 -0.429 1.00 0.00 O ATOM 401 CB LYS X 23 14.565 -6.039 -0.085 1.00 0.00 C ATOM 402 CG LYS X 23 13.216 -6.664 0.209 1.00 0.00 C ATOM 403 CD LYS X 23 13.305 -8.181 0.256 1.00 0.00 C ATOM 404 CE LYS X 23 11.999 -8.797 0.721 1.00 0.00 C ATOM 405 NZ LYS X 23 11.516 -8.180 1.983 1.00 0.00 N ATOM 0 H LYS X 23 13.002 -3.284 -0.362 1.00 0.00 H new ATOM 0 HA LYS X 23 14.199 -4.344 1.152 1.00 0.00 H new ATOM 0 HB2 LYS X 23 14.832 -6.241 -1.122 1.00 0.00 H new ATOM 0 HB3 LYS X 23 15.322 -6.516 0.538 1.00 0.00 H new ATOM 0 HG2 LYS X 23 12.840 -6.291 1.162 1.00 0.00 H new ATOM 0 HG3 LYS X 23 12.500 -6.364 -0.556 1.00 0.00 H new ATOM 0 HD2 LYS X 23 13.558 -8.563 -0.733 1.00 0.00 H new ATOM 0 HD3 LYS X 23 14.110 -8.479 0.928 1.00 0.00 H new ATOM 0 HE2 LYS X 23 11.243 -8.676 -0.055 1.00 0.00 H new ATOM 0 HE3 LYS X 23 12.135 -9.868 0.869 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 10.802 -8.797 2.420 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 12.315 -8.058 2.638 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 11.093 -7.253 1.776 1.00 0.00 H new ATOM 419 N ALA X 24 16.225 -2.813 0.646 1.00 0.00 N ATOM 420 CA ALA X 24 17.530 -2.178 0.675 1.00 0.00 C ATOM 421 C ALA X 24 17.966 -1.953 2.114 1.00 0.00 C ATOM 422 O ALA X 24 17.402 -1.052 2.775 1.00 0.00 O ATOM 423 CB ALA X 24 17.499 -0.862 -0.088 1.00 0.00 C ATOM 424 OXT ALA X 24 18.857 -2.688 2.589 1.00 0.00 O ATOM 0 H ALA X 24 15.483 -2.262 1.078 1.00 0.00 H new ATOM 0 HA ALA X 24 18.252 -2.835 0.190 1.00 0.00 H new ATOM 0 HB1 ALA X 24 18.486 -0.400 -0.056 1.00 0.00 H new ATOM 0 HB2 ALA X 24 17.219 -1.049 -1.125 1.00 0.00 H new ATOM 0 HB3 ALA X 24 16.770 -0.193 0.369 1.00 0.00 H new TER 430 ALA X 24