USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=4 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+ -179:sc= 0 (180deg=-0.000241) USER MOD Single : X 1 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0195) 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+ 136:sc= -0.072 (180deg=-0.262) USER MOD Single : X 15 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0305) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -14.188 5.293 5.633 1.00 0.00 N ATOM 2 CA LYS X 1 -12.908 5.623 4.965 1.00 0.00 C ATOM 3 C LYS X 1 -12.446 4.479 4.069 1.00 0.00 C ATOM 4 O LYS X 1 -12.705 4.488 2.864 1.00 0.00 O ATOM 5 CB LYS X 1 -11.824 5.963 5.997 1.00 0.00 C ATOM 6 CG LYS X 1 -12.004 7.318 6.663 1.00 0.00 C ATOM 7 CD LYS X 1 -11.830 8.454 5.667 1.00 0.00 C ATOM 8 CE LYS X 1 -11.872 9.814 6.348 1.00 0.00 C ATOM 9 NZ LYS X 1 -13.195 10.098 6.968 1.00 0.00 N ATOM 0 H1 LYS X 1 -14.488 6.095 6.223 1.00 0.00 H new ATOM 0 H2 LYS X 1 -14.915 5.100 4.915 1.00 0.00 H new ATOM 0 H3 LYS X 1 -14.061 4.452 6.231 1.00 0.00 H new ATOM 0 HA LYS X 1 -13.077 6.500 4.340 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -11.815 5.191 6.766 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -10.850 5.937 5.507 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -12.995 7.375 7.113 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -11.281 7.427 7.471 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -10.880 8.338 5.146 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -12.616 8.400 4.914 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -11.098 9.858 7.114 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -11.642 10.590 5.618 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -13.195 11.061 7.360 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -13.941 10.017 6.248 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -13.375 9.414 7.731 1.00 0.00 H new ATOM 25 N LYS X 2 -11.771 3.495 4.670 1.00 0.00 N ATOM 26 CA LYS X 2 -11.240 2.345 3.936 1.00 0.00 C ATOM 27 C LYS X 2 -10.431 2.772 2.713 1.00 0.00 C ATOM 28 O LYS X 2 -10.889 2.646 1.574 1.00 0.00 O ATOM 29 CB LYS X 2 -12.364 1.390 3.530 1.00 0.00 C ATOM 30 CG LYS X 2 -12.893 0.557 4.685 1.00 0.00 C ATOM 31 CD LYS X 2 -11.795 -0.315 5.273 1.00 0.00 C ATOM 32 CE LYS X 2 -12.295 -1.131 6.451 1.00 0.00 C ATOM 33 NZ LYS X 2 -11.212 -1.953 7.053 1.00 0.00 N ATOM 0 H LYS X 2 -11.579 3.473 5.671 1.00 0.00 H new ATOM 0 HA LYS X 2 -10.563 1.819 4.609 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -13.184 1.967 3.102 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -12.000 0.724 2.748 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -13.295 1.213 5.457 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -13.715 -0.070 4.340 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -11.411 -0.985 4.503 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -10.964 0.313 5.592 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -12.707 -0.463 7.207 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -13.106 -1.782 6.124 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -11.593 -2.496 7.854 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -10.836 -2.608 6.339 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -10.449 -1.331 7.388 1.00 0.00 H new ATOM 47 N LEU X 3 -9.227 3.282 2.968 1.00 0.00 N ATOM 48 CA LEU X 3 -8.295 3.680 1.909 1.00 0.00 C ATOM 49 C LEU X 3 -8.834 4.855 1.093 1.00 0.00 C ATOM 50 O LEU X 3 -8.571 4.968 -0.103 1.00 0.00 O ATOM 51 CB LEU X 3 -7.958 2.498 0.982 1.00 0.00 C ATOM 52 CG LEU X 3 -6.947 1.481 1.527 1.00 0.00 C ATOM 53 CD1 LEU X 3 -7.528 0.689 2.689 1.00 0.00 C ATOM 54 CD2 LEU X 3 -6.502 0.542 0.418 1.00 0.00 C ATOM 0 H LEU X 3 -8.869 3.431 3.911 1.00 0.00 H new ATOM 0 HA LEU X 3 -7.378 4.003 2.402 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -8.883 1.971 0.748 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -7.572 2.897 0.044 1.00 0.00 H new ATOM 0 HG LEU X 3 -6.082 2.031 1.898 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -6.786 -0.022 3.051 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -7.800 1.371 3.494 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -8.415 0.150 2.355 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -5.784 -0.176 0.815 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -7.367 0.010 0.023 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -6.035 1.118 -0.381 1.00 0.00 H new ATOM 66 N LYS X 4 -9.575 5.735 1.750 1.00 0.00 N ATOM 67 CA LYS X 4 -10.068 6.947 1.108 1.00 0.00 C ATOM 68 C LYS X 4 -8.979 8.014 1.124 1.00 0.00 C ATOM 69 O LYS X 4 -8.618 8.569 0.088 1.00 0.00 O ATOM 70 CB LYS X 4 -11.331 7.457 1.815 1.00 0.00 C ATOM 71 CG LYS X 4 -11.813 8.823 1.332 1.00 0.00 C ATOM 72 CD LYS X 4 -12.184 8.823 -0.144 1.00 0.00 C ATOM 73 CE LYS X 4 -13.374 7.921 -0.434 1.00 0.00 C ATOM 74 NZ LYS X 4 -13.786 8.001 -1.862 1.00 0.00 N ATOM 0 H LYS X 4 -9.849 5.634 2.727 1.00 0.00 H new ATOM 0 HA LYS X 4 -10.328 6.720 0.074 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -12.131 6.731 1.672 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -11.137 7.511 2.886 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -12.678 9.128 1.921 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -11.032 9.563 1.507 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -12.415 9.840 -0.459 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -11.328 8.494 -0.733 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -13.120 6.891 -0.185 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -14.211 8.206 0.203 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -14.600 7.374 -2.024 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -14.052 8.980 -2.092 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -12.995 7.706 -2.469 1.00 0.00 H new ATOM 88 N LEU X 5 -8.442 8.277 2.305 1.00 0.00 N ATOM 89 CA LEU X 5 -7.375 9.253 2.456 1.00 0.00 C ATOM 90 C LEU X 5 -6.072 8.545 2.794 1.00 0.00 C ATOM 91 O LEU X 5 -5.047 9.173 3.061 1.00 0.00 O ATOM 92 CB LEU X 5 -7.728 10.274 3.538 1.00 0.00 C ATOM 93 CG LEU X 5 -8.997 11.095 3.265 1.00 0.00 C ATOM 94 CD1 LEU X 5 -9.244 12.089 4.389 1.00 0.00 C ATOM 95 CD2 LEU X 5 -8.892 11.822 1.932 1.00 0.00 C ATOM 0 H LEU X 5 -8.728 7.827 3.174 1.00 0.00 H new ATOM 0 HA LEU X 5 -7.252 9.788 1.514 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -7.849 9.750 4.486 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -6.889 10.959 3.658 1.00 0.00 H new ATOM 0 HG LEU X 5 -9.841 10.407 3.218 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -10.147 12.661 4.177 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -9.367 11.552 5.329 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -8.395 12.768 4.467 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -9.801 12.397 1.759 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -8.035 12.495 1.951 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -8.764 11.095 1.130 1.00 0.00 H new ATOM 107 N ALA X 6 -6.123 7.224 2.772 1.00 0.00 N ATOM 108 CA ALA X 6 -4.941 6.414 3.012 1.00 0.00 C ATOM 109 C ALA X 6 -3.923 6.607 1.897 1.00 0.00 C ATOM 110 O ALA X 6 -2.718 6.588 2.134 1.00 0.00 O ATOM 111 CB ALA X 6 -5.318 4.950 3.136 1.00 0.00 C ATOM 0 H ALA X 6 -6.972 6.689 2.590 1.00 0.00 H new ATOM 0 HA ALA X 6 -4.489 6.737 3.950 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -4.421 4.357 3.316 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -6.010 4.822 3.968 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -5.794 4.617 2.214 1.00 0.00 H new ATOM 117 N LEU X 7 -4.422 6.827 0.686 1.00 0.00 N ATOM 118 CA LEU X 7 -3.565 7.012 -0.483 1.00 0.00 C ATOM 119 C LEU X 7 -3.107 8.466 -0.602 1.00 0.00 C ATOM 120 O LEU X 7 -2.648 8.902 -1.654 1.00 0.00 O ATOM 121 CB LEU X 7 -4.295 6.580 -1.764 1.00 0.00 C ATOM 122 CG LEU X 7 -4.426 5.064 -1.987 1.00 0.00 C ATOM 123 CD1 LEU X 7 -5.362 4.431 -0.970 1.00 0.00 C ATOM 124 CD2 LEU X 7 -4.912 4.776 -3.399 1.00 0.00 C ATOM 0 H LEU X 7 -5.421 6.882 0.486 1.00 0.00 H new ATOM 0 HA LEU X 7 -2.684 6.384 -0.354 1.00 0.00 H new ATOM 0 HB2 LEU X 7 -5.295 7.013 -1.752 1.00 0.00 H new ATOM 0 HB3 LEU X 7 -3.772 7.009 -2.619 1.00 0.00 H new ATOM 0 HG LEU X 7 -3.438 4.622 -1.854 1.00 0.00 H new ATOM 0 HD11 LEU X 7 -5.431 3.359 -1.157 1.00 0.00 H new ATOM 0 HD12 LEU X 7 -4.975 4.600 0.035 1.00 0.00 H new ATOM 0 HD13 LEU X 7 -6.352 4.879 -1.058 1.00 0.00 H new ATOM 0 HD21 LEU X 7 -5.000 3.699 -3.541 1.00 0.00 H new ATOM 0 HD22 LEU X 7 -5.885 5.242 -3.551 1.00 0.00 H new ATOM 0 HD23 LEU X 7 -4.200 5.180 -4.118 1.00 0.00 H new ATOM 136 N ALA X 8 -3.222 9.210 0.489 1.00 0.00 N ATOM 137 CA ALA X 8 -2.796 10.600 0.517 1.00 0.00 C ATOM 138 C ALA X 8 -1.532 10.742 1.349 1.00 0.00 C ATOM 139 O ALA X 8 -0.876 11.782 1.339 1.00 0.00 O ATOM 140 CB ALA X 8 -3.901 11.491 1.061 1.00 0.00 C ATOM 0 H ALA X 8 -3.609 8.871 1.370 1.00 0.00 H new ATOM 0 HA ALA X 8 -2.579 10.918 -0.503 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -3.561 12.526 1.073 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -4.783 11.406 0.426 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -4.153 11.180 2.075 1.00 0.00 H new ATOM 146 N LYS X 9 -1.199 9.684 2.078 1.00 0.00 N ATOM 147 CA LYS X 9 0.028 9.652 2.862 1.00 0.00 C ATOM 148 C LYS X 9 1.220 9.294 1.969 1.00 0.00 C ATOM 149 O LYS X 9 2.197 10.039 1.922 1.00 0.00 O ATOM 150 CB LYS X 9 -0.100 8.670 4.032 1.00 0.00 C ATOM 151 CG LYS X 9 -1.225 9.021 4.991 1.00 0.00 C ATOM 152 CD LYS X 9 -1.407 7.965 6.068 1.00 0.00 C ATOM 153 CE LYS X 9 -2.522 8.342 7.033 1.00 0.00 C ATOM 154 NZ LYS X 9 -3.821 8.542 6.336 1.00 0.00 N ATOM 0 H LYS X 9 -1.763 8.836 2.142 1.00 0.00 H new ATOM 0 HA LYS X 9 0.200 10.644 3.279 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -0.267 7.667 3.639 1.00 0.00 H new ATOM 0 HB3 LYS X 9 0.841 8.645 4.581 1.00 0.00 H new ATOM 0 HG2 LYS X 9 -1.015 9.983 5.459 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -2.155 9.134 4.433 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -1.635 7.005 5.604 1.00 0.00 H new ATOM 0 HD3 LYS X 9 -0.474 7.840 6.618 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -2.631 7.560 7.784 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -2.250 9.256 7.561 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 -4.580 8.080 6.876 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -4.021 9.560 6.260 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 -3.772 8.127 5.384 1.00 0.00 H new ATOM 168 N PRO X 10 1.165 8.161 1.233 1.00 0.00 N ATOM 169 CA PRO X 10 2.187 7.835 0.247 1.00 0.00 C ATOM 170 C PRO X 10 1.909 8.503 -1.098 1.00 0.00 C ATOM 171 O PRO X 10 2.740 8.448 -2.005 1.00 0.00 O ATOM 172 CB PRO X 10 2.075 6.319 0.124 1.00 0.00 C ATOM 173 CG PRO X 10 0.639 6.027 0.374 1.00 0.00 C ATOM 174 CD PRO X 10 0.146 7.088 1.324 1.00 0.00 C ATOM 0 HA PRO X 10 3.178 8.180 0.542 1.00 0.00 H new ATOM 0 HB2 PRO X 10 2.383 5.978 -0.864 1.00 0.00 H new ATOM 0 HB3 PRO X 10 2.714 5.814 0.849 1.00 0.00 H new ATOM 0 HG2 PRO X 10 0.072 6.045 -0.557 1.00 0.00 H new ATOM 0 HG3 PRO X 10 0.514 5.033 0.804 1.00 0.00 H new ATOM 0 HD2 PRO X 10 -0.841 7.451 1.038 1.00 0.00 H new ATOM 0 HD3 PRO X 10 0.062 6.704 2.341 1.00 0.00 H new ATOM 182 N ALA X 11 0.705 9.091 -1.220 1.00 0.00 N ATOM 183 CA ALA X 11 0.277 9.842 -2.412 1.00 0.00 C ATOM 184 C ALA X 11 -0.042 8.923 -3.591 1.00 0.00 C ATOM 185 O ALA X 11 -0.867 9.254 -4.444 1.00 0.00 O ATOM 186 CB ALA X 11 1.315 10.886 -2.804 1.00 0.00 C ATOM 0 H ALA X 11 -0.004 9.057 -0.487 1.00 0.00 H new ATOM 0 HA ALA X 11 -0.646 10.357 -2.147 1.00 0.00 H new ATOM 0 HB1 ALA X 11 0.973 11.425 -3.687 1.00 0.00 H new ATOM 0 HB2 ALA X 11 1.454 11.588 -1.981 1.00 0.00 H new ATOM 0 HB3 ALA X 11 2.262 10.393 -3.024 1.00 0.00 H new ATOM 192 N LEU X 12 0.610 7.774 -3.630 1.00 0.00 N ATOM 193 CA LEU X 12 0.408 6.810 -4.701 1.00 0.00 C ATOM 194 C LEU X 12 -0.658 5.785 -4.319 1.00 0.00 C ATOM 195 O LEU X 12 -1.510 6.056 -3.477 1.00 0.00 O ATOM 196 CB LEU X 12 1.729 6.114 -5.030 1.00 0.00 C ATOM 197 CG LEU X 12 2.838 7.037 -5.542 1.00 0.00 C ATOM 198 CD1 LEU X 12 4.118 6.254 -5.778 1.00 0.00 C ATOM 199 CD2 LEU X 12 2.403 7.728 -6.823 1.00 0.00 C ATOM 0 H LEU X 12 1.289 7.483 -2.927 1.00 0.00 H new ATOM 0 HA LEU X 12 0.058 7.342 -5.586 1.00 0.00 H new ATOM 0 HB2 LEU X 12 2.086 5.604 -4.135 1.00 0.00 H new ATOM 0 HB3 LEU X 12 1.541 5.346 -5.781 1.00 0.00 H new ATOM 0 HG LEU X 12 3.030 7.795 -4.783 1.00 0.00 H new ATOM 0 HD11 LEU X 12 4.894 6.927 -6.142 1.00 0.00 H new ATOM 0 HD12 LEU X 12 4.443 5.797 -4.843 1.00 0.00 H new ATOM 0 HD13 LEU X 12 3.937 5.475 -6.519 1.00 0.00 H new ATOM 0 HD21 LEU X 12 3.202 8.381 -7.174 1.00 0.00 H new ATOM 0 HD22 LEU X 12 2.185 6.979 -7.584 1.00 0.00 H new ATOM 0 HD23 LEU X 12 1.509 8.321 -6.631 1.00 0.00 H new ATOM 211 N LEU X 13 -0.588 4.600 -4.921 1.00 0.00 N ATOM 212 CA LEU X 13 -1.600 3.563 -4.710 1.00 0.00 C ATOM 213 C LEU X 13 -1.443 2.871 -3.353 1.00 0.00 C ATOM 214 O LEU X 13 -2.028 1.808 -3.130 1.00 0.00 O ATOM 215 CB LEU X 13 -1.553 2.520 -5.840 1.00 0.00 C ATOM 216 CG LEU X 13 -2.158 2.954 -7.182 1.00 0.00 C ATOM 217 CD1 LEU X 13 -3.592 3.424 -6.997 1.00 0.00 C ATOM 218 CD2 LEU X 13 -1.319 4.038 -7.844 1.00 0.00 C ATOM 0 H LEU X 13 0.160 4.332 -5.561 1.00 0.00 H new ATOM 0 HA LEU X 13 -2.570 4.059 -4.719 1.00 0.00 H new ATOM 0 HB2 LEU X 13 -0.513 2.241 -6.007 1.00 0.00 H new ATOM 0 HB3 LEU X 13 -2.074 1.624 -5.502 1.00 0.00 H new ATOM 0 HG LEU X 13 -2.161 2.086 -7.842 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -4.003 3.727 -7.960 1.00 0.00 H new ATOM 0 HD12 LEU X 13 -4.191 2.611 -6.587 1.00 0.00 H new ATOM 0 HD13 LEU X 13 -3.612 4.271 -6.311 1.00 0.00 H new ATOM 0 HD21 LEU X 13 -1.775 4.323 -8.792 1.00 0.00 H new ATOM 0 HD22 LEU X 13 -1.268 4.909 -7.190 1.00 0.00 H new ATOM 0 HD23 LEU X 13 -0.313 3.660 -8.024 1.00 0.00 H new ATOM 230 N TRP X 14 -0.606 3.450 -2.484 1.00 0.00 N ATOM 231 CA TRP X 14 -0.465 3.039 -1.093 1.00 0.00 C ATOM 232 C TRP X 14 0.502 1.881 -1.009 1.00 0.00 C ATOM 233 O TRP X 14 1.475 1.921 -0.262 1.00 0.00 O ATOM 234 CB TRP X 14 -1.824 2.687 -0.469 1.00 0.00 C ATOM 235 CG TRP X 14 -1.752 2.350 0.989 1.00 0.00 C ATOM 236 CD1 TRP X 14 -1.634 3.227 2.028 1.00 0.00 C ATOM 237 CD2 TRP X 14 -1.804 1.041 1.570 1.00 0.00 C ATOM 238 NE1 TRP X 14 -1.605 2.543 3.220 1.00 0.00 N ATOM 239 CE2 TRP X 14 -1.707 1.200 2.966 1.00 0.00 C ATOM 240 CE3 TRP X 14 -1.925 -0.251 1.047 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -1.722 0.117 3.843 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -1.943 -1.325 1.919 1.00 0.00 C ATOM 243 CH2 TRP X 14 -1.840 -1.135 3.303 1.00 0.00 C ATOM 0 H TRP X 14 0.000 4.230 -2.738 1.00 0.00 H new ATOM 0 HA TRP X 14 -0.066 3.874 -0.517 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -2.504 3.528 -0.605 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -2.252 1.841 -1.007 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -1.572 4.301 1.928 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -1.521 2.966 4.144 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -2.003 -0.407 -0.019 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -1.643 0.261 4.911 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -2.038 -2.326 1.526 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -1.854 -1.994 3.957 1.00 0.00 H new ATOM 254 N LYS X 15 0.261 0.873 -1.823 1.00 0.00 N ATOM 255 CA LYS X 15 1.132 -0.275 -1.859 1.00 0.00 C ATOM 256 C LYS X 15 2.274 -0.060 -2.840 1.00 0.00 C ATOM 257 O LYS X 15 3.215 -0.852 -2.905 1.00 0.00 O ATOM 258 CB LYS X 15 0.343 -1.541 -2.212 1.00 0.00 C ATOM 259 CG LYS X 15 -0.459 -1.414 -3.498 1.00 0.00 C ATOM 260 CD LYS X 15 -1.258 -2.672 -3.785 1.00 0.00 C ATOM 261 CE LYS X 15 -2.154 -2.496 -4.998 1.00 0.00 C ATOM 262 NZ LYS X 15 -1.381 -2.289 -6.254 1.00 0.00 N ATOM 0 H LYS X 15 -0.530 0.829 -2.466 1.00 0.00 H new ATOM 0 HA LYS X 15 1.562 -0.406 -0.866 1.00 0.00 H new ATOM 0 HB2 LYS X 15 1.036 -2.377 -2.306 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -0.335 -1.778 -1.392 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -1.135 -0.562 -3.423 1.00 0.00 H new ATOM 0 HG3 LYS X 15 0.216 -1.213 -4.330 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -0.577 -3.507 -3.952 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -1.865 -2.925 -2.916 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -2.789 -3.375 -5.107 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -2.814 -1.644 -4.837 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -2.034 -2.259 -7.063 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -0.859 -1.391 -6.197 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -0.709 -3.072 -6.381 1.00 0.00 H new ATOM 276 N ALA X 16 2.195 1.030 -3.590 1.00 0.00 N ATOM 277 CA ALA X 16 3.231 1.375 -4.557 1.00 0.00 C ATOM 278 C ALA X 16 4.522 1.778 -3.856 1.00 0.00 C ATOM 279 O ALA X 16 5.610 1.673 -4.415 1.00 0.00 O ATOM 280 CB ALA X 16 2.750 2.497 -5.459 1.00 0.00 C ATOM 0 H ALA X 16 1.422 1.694 -3.548 1.00 0.00 H new ATOM 0 HA ALA X 16 3.437 0.494 -5.164 1.00 0.00 H new ATOM 0 HB1 ALA X 16 3.531 2.747 -6.177 1.00 0.00 H new ATOM 0 HB2 ALA X 16 1.855 2.177 -5.993 1.00 0.00 H new ATOM 0 HB3 ALA X 16 2.518 3.375 -4.856 1.00 0.00 H new ATOM 286 N LEU X 17 4.391 2.226 -2.617 1.00 0.00 N ATOM 287 CA LEU X 17 5.536 2.674 -1.842 1.00 0.00 C ATOM 288 C LEU X 17 6.048 1.540 -0.953 1.00 0.00 C ATOM 289 O LEU X 17 7.155 1.599 -0.418 1.00 0.00 O ATOM 290 CB LEU X 17 5.138 3.892 -1.000 1.00 0.00 C ATOM 291 CG LEU X 17 6.292 4.639 -0.329 1.00 0.00 C ATOM 292 CD1 LEU X 17 7.282 5.145 -1.367 1.00 0.00 C ATOM 293 CD2 LEU X 17 5.762 5.795 0.505 1.00 0.00 C ATOM 0 H LEU X 17 3.499 2.289 -2.126 1.00 0.00 H new ATOM 0 HA LEU X 17 6.342 2.963 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU X 17 4.599 4.592 -1.639 1.00 0.00 H new ATOM 0 HB3 LEU X 17 4.443 3.565 -0.227 1.00 0.00 H new ATOM 0 HG LEU X 17 6.812 3.944 0.330 1.00 0.00 H new ATOM 0 HD11 LEU X 17 8.094 5.673 -0.868 1.00 0.00 H new ATOM 0 HD12 LEU X 17 7.687 4.301 -1.925 1.00 0.00 H new ATOM 0 HD13 LEU X 17 6.775 5.824 -2.053 1.00 0.00 H new ATOM 0 HD21 LEU X 17 6.596 6.316 0.976 1.00 0.00 H new ATOM 0 HD22 LEU X 17 5.217 6.487 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU X 17 5.093 5.411 1.275 1.00 0.00 H new ATOM 305 N ALA X 18 5.241 0.494 -0.827 1.00 0.00 N ATOM 306 CA ALA X 18 5.575 -0.642 0.021 1.00 0.00 C ATOM 307 C ALA X 18 6.657 -1.504 -0.619 1.00 0.00 C ATOM 308 O ALA X 18 7.683 -1.798 -0.002 1.00 0.00 O ATOM 309 CB ALA X 18 4.332 -1.472 0.300 1.00 0.00 C ATOM 0 H ALA X 18 4.344 0.410 -1.305 1.00 0.00 H new ATOM 0 HA ALA X 18 5.964 -0.260 0.965 1.00 0.00 H new ATOM 0 HB1 ALA X 18 4.595 -2.318 0.935 1.00 0.00 H new ATOM 0 HB2 ALA X 18 3.589 -0.856 0.806 1.00 0.00 H new ATOM 0 HB3 ALA X 18 3.920 -1.838 -0.641 1.00 0.00 H new ATOM 315 N LEU X 19 6.440 -1.881 -1.874 1.00 0.00 N ATOM 316 CA LEU X 19 7.379 -2.738 -2.593 1.00 0.00 C ATOM 317 C LEU X 19 8.600 -1.958 -3.074 1.00 0.00 C ATOM 318 O LEU X 19 9.411 -2.467 -3.846 1.00 0.00 O ATOM 319 CB LEU X 19 6.679 -3.449 -3.764 1.00 0.00 C ATOM 320 CG LEU X 19 5.713 -2.596 -4.598 1.00 0.00 C ATOM 321 CD1 LEU X 19 6.448 -1.537 -5.409 1.00 0.00 C ATOM 322 CD2 LEU X 19 4.892 -3.487 -5.517 1.00 0.00 C ATOM 0 H LEU X 19 5.621 -1.607 -2.416 1.00 0.00 H new ATOM 0 HA LEU X 19 7.735 -3.497 -1.896 1.00 0.00 H new ATOM 0 HB2 LEU X 19 7.445 -3.848 -4.429 1.00 0.00 H new ATOM 0 HB3 LEU X 19 6.127 -4.301 -3.366 1.00 0.00 H new ATOM 0 HG LEU X 19 5.048 -2.077 -3.908 1.00 0.00 H new ATOM 0 HD11 LEU X 19 5.728 -0.955 -5.985 1.00 0.00 H new ATOM 0 HD12 LEU X 19 6.993 -0.876 -4.735 1.00 0.00 H new ATOM 0 HD13 LEU X 19 7.150 -2.021 -6.088 1.00 0.00 H new ATOM 0 HD21 LEU X 19 4.210 -2.873 -6.105 1.00 0.00 H new ATOM 0 HD22 LEU X 19 5.558 -4.031 -6.186 1.00 0.00 H new ATOM 0 HD23 LEU X 19 4.319 -4.196 -4.920 1.00 0.00 H new ATOM 334 N LYS X 20 8.729 -0.722 -2.613 1.00 0.00 N ATOM 335 CA LYS X 20 9.877 0.095 -2.959 1.00 0.00 C ATOM 336 C LYS X 20 11.029 -0.207 -2.004 1.00 0.00 C ATOM 337 O LYS X 20 12.190 -0.257 -2.406 1.00 0.00 O ATOM 338 CB LYS X 20 9.505 1.575 -2.905 1.00 0.00 C ATOM 339 CG LYS X 20 10.523 2.486 -3.568 1.00 0.00 C ATOM 340 CD LYS X 20 10.016 3.913 -3.632 1.00 0.00 C ATOM 341 CE LYS X 20 10.930 4.795 -4.464 1.00 0.00 C ATOM 342 NZ LYS X 20 10.391 6.173 -4.596 1.00 0.00 N ATOM 0 H LYS X 20 8.053 -0.266 -2.000 1.00 0.00 H new ATOM 0 HA LYS X 20 10.194 -0.140 -3.975 1.00 0.00 H new ATOM 0 HB2 LYS X 20 8.537 1.715 -3.387 1.00 0.00 H new ATOM 0 HB3 LYS X 20 9.388 1.873 -1.863 1.00 0.00 H new ATOM 0 HG2 LYS X 20 11.461 2.454 -3.013 1.00 0.00 H new ATOM 0 HG3 LYS X 20 10.736 2.127 -4.575 1.00 0.00 H new ATOM 0 HD2 LYS X 20 9.013 3.924 -4.058 1.00 0.00 H new ATOM 0 HD3 LYS X 20 9.939 4.318 -2.623 1.00 0.00 H new ATOM 0 HE2 LYS X 20 11.917 4.833 -4.004 1.00 0.00 H new ATOM 0 HE3 LYS X 20 11.056 4.357 -5.454 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 11.041 6.747 -5.170 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 9.460 6.139 -5.058 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 10.294 6.600 -3.653 1.00 0.00 H new ATOM 356 N LEU X 21 10.696 -0.421 -0.734 1.00 0.00 N ATOM 357 CA LEU X 21 11.686 -0.833 0.254 1.00 0.00 C ATOM 358 C LEU X 21 11.812 -2.349 0.265 1.00 0.00 C ATOM 359 O LEU X 21 12.818 -2.904 0.707 1.00 0.00 O ATOM 360 CB LEU X 21 11.313 -0.328 1.651 1.00 0.00 C ATOM 361 CG LEU X 21 11.454 1.179 1.859 1.00 0.00 C ATOM 362 CD1 LEU X 21 10.994 1.565 3.254 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.895 1.613 1.638 1.00 0.00 C ATOM 0 H LEU X 21 9.750 -0.316 -0.366 1.00 0.00 H new ATOM 0 HA LEU X 21 12.645 -0.394 -0.022 1.00 0.00 H new ATOM 0 HB2 LEU X 21 10.281 -0.612 1.859 1.00 0.00 H new ATOM 0 HB3 LEU X 21 11.938 -0.839 2.383 1.00 0.00 H new ATOM 0 HG LEU X 21 10.823 1.690 1.131 1.00 0.00 H new ATOM 0 HD11 LEU X 21 11.100 2.642 3.387 1.00 0.00 H new ATOM 0 HD12 LEU X 21 9.948 1.285 3.383 1.00 0.00 H new ATOM 0 HD13 LEU X 21 11.603 1.046 3.994 1.00 0.00 H new ATOM 0 HD21 LEU X 21 12.978 2.689 1.790 1.00 0.00 H new ATOM 0 HD22 LEU X 21 13.543 1.095 2.345 1.00 0.00 H new ATOM 0 HD23 LEU X 21 13.197 1.366 0.620 1.00 0.00 H new ATOM 375 N LYS X 22 10.776 -3.010 -0.231 1.00 0.00 N ATOM 376 CA LYS X 22 10.766 -4.458 -0.326 1.00 0.00 C ATOM 377 C LYS X 22 11.694 -4.912 -1.445 1.00 0.00 C ATOM 378 O LYS X 22 11.551 -4.485 -2.591 1.00 0.00 O ATOM 379 CB LYS X 22 9.341 -4.958 -0.580 1.00 0.00 C ATOM 380 CG LYS X 22 9.218 -6.470 -0.676 1.00 0.00 C ATOM 381 CD LYS X 22 9.614 -7.152 0.624 1.00 0.00 C ATOM 382 CE LYS X 22 9.353 -8.647 0.560 1.00 0.00 C ATOM 383 NZ LYS X 22 9.741 -9.340 1.817 1.00 0.00 N ATOM 0 H LYS X 22 9.927 -2.561 -0.575 1.00 0.00 H new ATOM 0 HA LYS X 22 11.120 -4.879 0.615 1.00 0.00 H new ATOM 0 HB2 LYS X 22 8.695 -4.603 0.223 1.00 0.00 H new ATOM 0 HB3 LYS X 22 8.972 -4.515 -1.505 1.00 0.00 H new ATOM 0 HG2 LYS X 22 8.191 -6.736 -0.928 1.00 0.00 H new ATOM 0 HG3 LYS X 22 9.850 -6.836 -1.485 1.00 0.00 H new ATOM 0 HD2 LYS X 22 10.670 -6.973 0.825 1.00 0.00 H new ATOM 0 HD3 LYS X 22 9.054 -6.717 1.452 1.00 0.00 H new ATOM 0 HE2 LYS X 22 8.295 -8.821 0.363 1.00 0.00 H new ATOM 0 HE3 LYS X 22 9.908 -9.075 -0.275 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 9.545 -10.357 1.727 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 10.756 -9.197 1.993 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 9.194 -8.951 2.611 1.00 0.00 H new ATOM 397 N LYS X 23 12.656 -5.748 -1.104 1.00 0.00 N ATOM 398 CA LYS X 23 13.588 -6.278 -2.081 1.00 0.00 C ATOM 399 C LYS X 23 13.104 -7.626 -2.597 1.00 0.00 C ATOM 400 O LYS X 23 12.958 -8.578 -1.830 1.00 0.00 O ATOM 401 CB LYS X 23 14.986 -6.414 -1.472 1.00 0.00 C ATOM 402 CG LYS X 23 15.576 -5.091 -1.011 1.00 0.00 C ATOM 403 CD LYS X 23 16.984 -5.260 -0.468 1.00 0.00 C ATOM 404 CE LYS X 23 17.619 -3.915 -0.153 1.00 0.00 C ATOM 405 NZ LYS X 23 19.026 -4.051 0.309 1.00 0.00 N ATOM 0 H LYS X 23 12.813 -6.077 -0.151 1.00 0.00 H new ATOM 0 HA LYS X 23 13.642 -5.582 -2.918 1.00 0.00 H new ATOM 0 HB2 LYS X 23 14.940 -7.098 -0.624 1.00 0.00 H new ATOM 0 HB3 LYS X 23 15.653 -6.864 -2.208 1.00 0.00 H new ATOM 0 HG2 LYS X 23 15.590 -4.389 -1.845 1.00 0.00 H new ATOM 0 HG3 LYS X 23 14.939 -4.658 -0.240 1.00 0.00 H new ATOM 0 HD2 LYS X 23 16.957 -5.872 0.433 1.00 0.00 H new ATOM 0 HD3 LYS X 23 17.596 -5.792 -1.197 1.00 0.00 H new ATOM 0 HE2 LYS X 23 17.590 -3.285 -1.042 1.00 0.00 H new ATOM 0 HE3 LYS X 23 17.034 -3.410 0.615 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 19.417 -3.109 0.512 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 19.053 -4.630 1.172 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 19.592 -4.509 -0.433 1.00 0.00 H new