USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=6 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+ -164:sc=-0.00997 (180deg=-0.245) USER MOD Single : X 1 LYS NZ :NH3+ -164:sc= -0.0729 (180deg=-0.386) 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+ -161:sc= -0.105 (180deg=-0.46) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 167:sc= -0.0361 (180deg=-0.292) USER MOD Single : X 22 LYS NZ :NH3+ -169:sc= -0.0255 (180deg=-0.207) USER MOD Single : X 23 LYS NZ :NH3+ 168:sc= 1.18 (180deg=1) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 6.918 -18.181 5.259 1.00 0.00 N ATOM 2 CA LYS X 1 7.388 -19.425 4.606 1.00 0.00 C ATOM 3 C LYS X 1 6.982 -19.448 3.140 1.00 0.00 C ATOM 4 O LYS X 1 7.838 -19.453 2.253 1.00 0.00 O ATOM 5 CB LYS X 1 6.820 -20.652 5.325 1.00 0.00 C ATOM 6 CG LYS X 1 7.258 -20.774 6.777 1.00 0.00 C ATOM 7 CD LYS X 1 8.752 -21.048 6.898 1.00 0.00 C ATOM 8 CE LYS X 1 9.115 -22.422 6.355 1.00 0.00 C ATOM 9 NZ LYS X 1 8.393 -23.510 7.065 1.00 0.00 N ATOM 0 H1 LYS X 1 7.421 -18.050 6.160 1.00 0.00 H new ATOM 0 H2 LYS X 1 7.106 -17.370 4.636 1.00 0.00 H new ATOM 0 H3 LYS X 1 5.896 -18.249 5.440 1.00 0.00 H new ATOM 0 HA LYS X 1 8.476 -19.452 4.667 1.00 0.00 H new ATOM 0 HB2 LYS X 1 5.731 -20.612 5.286 1.00 0.00 H new ATOM 0 HB3 LYS X 1 7.125 -21.550 4.787 1.00 0.00 H new ATOM 0 HG2 LYS X 1 7.013 -19.854 7.309 1.00 0.00 H new ATOM 0 HG3 LYS X 1 6.701 -21.578 7.258 1.00 0.00 H new ATOM 0 HD2 LYS X 1 9.308 -20.283 6.356 1.00 0.00 H new ATOM 0 HD3 LYS X 1 9.052 -20.979 7.944 1.00 0.00 H new ATOM 0 HE2 LYS X 1 8.880 -22.465 5.291 1.00 0.00 H new ATOM 0 HE3 LYS X 1 10.190 -22.577 6.451 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 8.854 -24.421 6.865 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 8.413 -23.329 8.089 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 7.406 -23.542 6.739 1.00 0.00 H new ATOM 25 N LYS X 2 5.680 -19.467 2.881 1.00 0.00 N ATOM 26 CA LYS X 2 5.177 -19.441 1.515 1.00 0.00 C ATOM 27 C LYS X 2 4.118 -18.364 1.333 1.00 0.00 C ATOM 28 O LYS X 2 3.011 -18.464 1.865 1.00 0.00 O ATOM 29 CB LYS X 2 4.607 -20.803 1.109 1.00 0.00 C ATOM 30 CG LYS X 2 5.666 -21.874 0.908 1.00 0.00 C ATOM 31 CD LYS X 2 5.076 -23.130 0.287 1.00 0.00 C ATOM 32 CE LYS X 2 6.154 -24.146 -0.042 1.00 0.00 C ATOM 33 NZ LYS X 2 5.594 -25.361 -0.691 1.00 0.00 N ATOM 0 H LYS X 2 4.955 -19.500 3.598 1.00 0.00 H new ATOM 0 HA LYS X 2 6.022 -19.208 0.868 1.00 0.00 H new ATOM 0 HB2 LYS X 2 3.907 -21.137 1.875 1.00 0.00 H new ATOM 0 HB3 LYS X 2 4.039 -20.689 0.186 1.00 0.00 H new ATOM 0 HG2 LYS X 2 6.459 -21.488 0.267 1.00 0.00 H new ATOM 0 HG3 LYS X 2 6.122 -22.121 1.867 1.00 0.00 H new ATOM 0 HD2 LYS X 2 4.355 -23.573 0.974 1.00 0.00 H new ATOM 0 HD3 LYS X 2 4.532 -22.868 -0.621 1.00 0.00 H new ATOM 0 HE2 LYS X 2 6.893 -23.690 -0.701 1.00 0.00 H new ATOM 0 HE3 LYS X 2 6.675 -24.431 0.872 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 6.363 -26.029 -0.899 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 4.908 -25.811 -0.052 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 5.119 -25.094 -1.577 1.00 0.00 H new ATOM 47 N LEU X 3 4.495 -17.322 0.598 1.00 0.00 N ATOM 48 CA LEU X 3 3.573 -16.272 0.173 1.00 0.00 C ATOM 49 C LEU X 3 2.960 -15.530 1.357 1.00 0.00 C ATOM 50 O LEU X 3 1.736 -15.437 1.481 1.00 0.00 O ATOM 51 CB LEU X 3 2.472 -16.860 -0.716 1.00 0.00 C ATOM 52 CG LEU X 3 2.962 -17.500 -2.016 1.00 0.00 C ATOM 53 CD1 LEU X 3 1.802 -18.119 -2.777 1.00 0.00 C ATOM 54 CD2 LEU X 3 3.670 -16.468 -2.881 1.00 0.00 C ATOM 0 H LEU X 3 5.453 -17.181 0.279 1.00 0.00 H new ATOM 0 HA LEU X 3 4.149 -15.546 -0.401 1.00 0.00 H new ATOM 0 HB2 LEU X 3 1.925 -17.609 -0.143 1.00 0.00 H new ATOM 0 HB3 LEU X 3 1.764 -16.069 -0.963 1.00 0.00 H new ATOM 0 HG LEU X 3 3.670 -18.289 -1.765 1.00 0.00 H new ATOM 0 HD11 LEU X 3 2.170 -18.569 -3.699 1.00 0.00 H new ATOM 0 HD12 LEU X 3 1.331 -18.886 -2.162 1.00 0.00 H new ATOM 0 HD13 LEU X 3 1.071 -17.347 -3.017 1.00 0.00 H new ATOM 0 HD21 LEU X 3 4.013 -16.939 -3.802 1.00 0.00 H new ATOM 0 HD22 LEU X 3 2.979 -15.660 -3.122 1.00 0.00 H new ATOM 0 HD23 LEU X 3 4.526 -16.065 -2.340 1.00 0.00 H new ATOM 66 N LYS X 4 3.809 -15.004 2.230 1.00 0.00 N ATOM 67 CA LYS X 4 3.339 -14.184 3.340 1.00 0.00 C ATOM 68 C LYS X 4 3.907 -12.772 3.221 1.00 0.00 C ATOM 69 O LYS X 4 3.446 -11.839 3.879 1.00 0.00 O ATOM 70 CB LYS X 4 3.711 -14.805 4.690 1.00 0.00 C ATOM 71 CG LYS X 4 2.976 -14.171 5.863 1.00 0.00 C ATOM 72 CD LYS X 4 3.226 -14.911 7.166 1.00 0.00 C ATOM 73 CE LYS X 4 2.316 -14.389 8.268 1.00 0.00 C ATOM 74 NZ LYS X 4 2.494 -15.131 9.540 1.00 0.00 N ATOM 0 H LYS X 4 4.821 -15.129 2.192 1.00 0.00 H new ATOM 0 HA LYS X 4 2.251 -14.134 3.291 1.00 0.00 H new ATOM 0 HB2 LYS X 4 3.491 -15.872 4.665 1.00 0.00 H new ATOM 0 HB3 LYS X 4 4.785 -14.705 4.845 1.00 0.00 H new ATOM 0 HG2 LYS X 4 3.293 -13.134 5.970 1.00 0.00 H new ATOM 0 HG3 LYS X 4 1.906 -14.158 5.655 1.00 0.00 H new ATOM 0 HD2 LYS X 4 3.055 -15.978 7.022 1.00 0.00 H new ATOM 0 HD3 LYS X 4 4.268 -14.792 7.462 1.00 0.00 H new ATOM 0 HE2 LYS X 4 2.520 -13.331 8.435 1.00 0.00 H new ATOM 0 HE3 LYS X 4 1.277 -14.466 7.946 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 1.854 -14.741 10.262 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 2.274 -16.136 9.389 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 3.478 -15.036 9.862 1.00 0.00 H new ATOM 88 N LEU X 5 4.907 -12.619 2.361 1.00 0.00 N ATOM 89 CA LEU X 5 5.476 -11.309 2.074 1.00 0.00 C ATOM 90 C LEU X 5 4.825 -10.732 0.826 1.00 0.00 C ATOM 91 O LEU X 5 5.466 -10.049 0.029 1.00 0.00 O ATOM 92 CB LEU X 5 6.998 -11.387 1.884 1.00 0.00 C ATOM 93 CG LEU X 5 7.829 -11.483 3.170 1.00 0.00 C ATOM 94 CD1 LEU X 5 7.622 -12.822 3.863 1.00 0.00 C ATOM 95 CD2 LEU X 5 9.304 -11.266 2.863 1.00 0.00 C ATOM 0 H LEU X 5 5.341 -13.388 1.850 1.00 0.00 H new ATOM 0 HA LEU X 5 5.279 -10.658 2.926 1.00 0.00 H new ATOM 0 HB2 LEU X 5 7.223 -12.254 1.263 1.00 0.00 H new ATOM 0 HB3 LEU X 5 7.321 -10.506 1.330 1.00 0.00 H new ATOM 0 HG LEU X 5 7.491 -10.700 3.849 1.00 0.00 H new ATOM 0 HD11 LEU X 5 8.224 -12.859 4.771 1.00 0.00 H new ATOM 0 HD12 LEU X 5 6.569 -12.939 4.121 1.00 0.00 H new ATOM 0 HD13 LEU X 5 7.924 -13.628 3.194 1.00 0.00 H new ATOM 0 HD21 LEU X 5 9.882 -11.337 3.785 1.00 0.00 H new ATOM 0 HD22 LEU X 5 9.645 -12.027 2.161 1.00 0.00 H new ATOM 0 HD23 LEU X 5 9.443 -10.278 2.423 1.00 0.00 H new ATOM 107 N ALA X 6 3.546 -11.027 0.662 1.00 0.00 N ATOM 108 CA ALA X 6 2.777 -10.534 -0.465 1.00 0.00 C ATOM 109 C ALA X 6 1.629 -9.659 0.028 1.00 0.00 C ATOM 110 O ALA X 6 0.478 -10.094 0.076 1.00 0.00 O ATOM 111 CB ALA X 6 2.250 -11.702 -1.286 1.00 0.00 C ATOM 0 H ALA X 6 3.014 -11.613 1.305 1.00 0.00 H new ATOM 0 HA ALA X 6 3.422 -9.928 -1.101 1.00 0.00 H new ATOM 0 HB1 ALA X 6 1.674 -11.323 -2.130 1.00 0.00 H new ATOM 0 HB2 ALA X 6 3.087 -12.294 -1.655 1.00 0.00 H new ATOM 0 HB3 ALA X 6 1.611 -12.326 -0.662 1.00 0.00 H new ATOM 117 N PRO X 7 1.933 -8.414 0.417 1.00 0.00 N ATOM 118 CA PRO X 7 0.963 -7.493 0.972 1.00 0.00 C ATOM 119 C PRO X 7 0.373 -6.574 -0.089 1.00 0.00 C ATOM 120 O PRO X 7 0.390 -5.354 0.055 1.00 0.00 O ATOM 121 CB PRO X 7 1.804 -6.698 1.975 1.00 0.00 C ATOM 122 CG PRO X 7 3.229 -6.818 1.509 1.00 0.00 C ATOM 123 CD PRO X 7 3.251 -7.785 0.349 1.00 0.00 C ATOM 0 HA PRO X 7 0.102 -7.997 1.412 1.00 0.00 H new ATOM 0 HB2 PRO X 7 1.490 -5.655 2.006 1.00 0.00 H new ATOM 0 HB3 PRO X 7 1.688 -7.096 2.983 1.00 0.00 H new ATOM 0 HG2 PRO X 7 3.615 -5.845 1.204 1.00 0.00 H new ATOM 0 HG3 PRO X 7 3.867 -7.175 2.317 1.00 0.00 H new ATOM 0 HD2 PRO X 7 3.404 -7.272 -0.601 1.00 0.00 H new ATOM 0 HD3 PRO X 7 4.053 -8.517 0.449 1.00 0.00 H new ATOM 131 N ALA X 8 -0.158 -7.165 -1.148 1.00 0.00 N ATOM 132 CA ALA X 8 -0.733 -6.397 -2.244 1.00 0.00 C ATOM 133 C ALA X 8 -1.946 -5.603 -1.772 1.00 0.00 C ATOM 134 O ALA X 8 -2.210 -4.505 -2.255 1.00 0.00 O ATOM 135 CB ALA X 8 -1.111 -7.317 -3.394 1.00 0.00 C ATOM 0 H ALA X 8 -0.203 -8.176 -1.273 1.00 0.00 H new ATOM 0 HA ALA X 8 0.018 -5.690 -2.597 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -1.539 -6.728 -4.205 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -0.222 -7.836 -3.752 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -1.843 -8.047 -3.050 1.00 0.00 H new ATOM 141 N LYS X 9 -2.680 -6.162 -0.820 1.00 0.00 N ATOM 142 CA LYS X 9 -3.850 -5.492 -0.264 1.00 0.00 C ATOM 143 C LYS X 9 -3.490 -4.684 0.979 1.00 0.00 C ATOM 144 O LYS X 9 -4.359 -4.081 1.608 1.00 0.00 O ATOM 145 CB LYS X 9 -4.927 -6.518 0.094 1.00 0.00 C ATOM 146 CG LYS X 9 -5.462 -7.293 -1.095 1.00 0.00 C ATOM 147 CD LYS X 9 -6.533 -8.277 -0.665 1.00 0.00 C ATOM 148 CE LYS X 9 -7.176 -8.961 -1.856 1.00 0.00 C ATOM 149 NZ LYS X 9 -7.751 -7.981 -2.811 1.00 0.00 N ATOM 0 H LYS X 9 -2.487 -7.078 -0.416 1.00 0.00 H new ATOM 0 HA LYS X 9 -4.230 -4.809 -1.023 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -4.517 -7.222 0.818 1.00 0.00 H new ATOM 0 HB3 LYS X 9 -5.755 -6.004 0.582 1.00 0.00 H new ATOM 0 HG2 LYS X 9 -5.873 -6.601 -1.830 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -4.646 -7.828 -1.582 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -6.095 -9.027 -0.007 1.00 0.00 H new ATOM 0 HD3 LYS X 9 -7.297 -7.755 -0.089 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -6.434 -9.574 -2.367 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -7.961 -9.633 -1.509 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 -8.443 -8.458 -3.423 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -8.223 -7.218 -2.284 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 -6.991 -7.579 -3.396 1.00 0.00 H new ATOM 163 N LEU X 10 -2.211 -4.664 1.326 1.00 0.00 N ATOM 164 CA LEU X 10 -1.774 -4.027 2.563 1.00 0.00 C ATOM 165 C LEU X 10 -0.802 -2.887 2.284 1.00 0.00 C ATOM 166 O LEU X 10 -1.080 -1.726 2.591 1.00 0.00 O ATOM 167 CB LEU X 10 -1.114 -5.060 3.485 1.00 0.00 C ATOM 168 CG LEU X 10 -1.996 -6.249 3.876 1.00 0.00 C ATOM 169 CD1 LEU X 10 -1.209 -7.243 4.711 1.00 0.00 C ATOM 170 CD2 LEU X 10 -3.231 -5.778 4.632 1.00 0.00 C ATOM 0 H LEU X 10 -1.461 -5.078 0.773 1.00 0.00 H new ATOM 0 HA LEU X 10 -2.654 -3.612 3.055 1.00 0.00 H new ATOM 0 HB2 LEU X 10 -0.218 -5.440 2.994 1.00 0.00 H new ATOM 0 HB3 LEU X 10 -0.790 -4.555 4.395 1.00 0.00 H new ATOM 0 HG LEU X 10 -2.323 -6.746 2.963 1.00 0.00 H new ATOM 0 HD11 LEU X 10 -1.851 -8.081 4.980 1.00 0.00 H new ATOM 0 HD12 LEU X 10 -0.358 -7.608 4.136 1.00 0.00 H new ATOM 0 HD13 LEU X 10 -0.852 -6.754 5.617 1.00 0.00 H new ATOM 0 HD21 LEU X 10 -3.844 -6.639 4.900 1.00 0.00 H new ATOM 0 HD22 LEU X 10 -2.925 -5.254 5.538 1.00 0.00 H new ATOM 0 HD23 LEU X 10 -3.809 -5.104 4.000 1.00 0.00 H new ATOM 182 N ALA X 11 0.327 -3.225 1.683 1.00 0.00 N ATOM 183 CA ALA X 11 1.391 -2.265 1.440 1.00 0.00 C ATOM 184 C ALA X 11 1.673 -2.141 -0.052 1.00 0.00 C ATOM 185 O ALA X 11 2.805 -2.308 -0.503 1.00 0.00 O ATOM 186 CB ALA X 11 2.646 -2.673 2.196 1.00 0.00 C ATOM 0 H ALA X 11 0.531 -4.168 1.351 1.00 0.00 H new ATOM 0 HA ALA X 11 1.070 -1.289 1.803 1.00 0.00 H new ATOM 0 HB1 ALA X 11 3.437 -1.947 2.007 1.00 0.00 H new ATOM 0 HB2 ALA X 11 2.432 -2.707 3.264 1.00 0.00 H new ATOM 0 HB3 ALA X 11 2.970 -3.658 1.859 1.00 0.00 H new ATOM 192 N LEU X 12 0.632 -1.838 -0.812 1.00 0.00 N ATOM 193 CA LEU X 12 0.756 -1.678 -2.251 1.00 0.00 C ATOM 194 C LEU X 12 1.391 -0.329 -2.567 1.00 0.00 C ATOM 195 O LEU X 12 2.132 -0.188 -3.541 1.00 0.00 O ATOM 196 CB LEU X 12 -0.619 -1.788 -2.917 1.00 0.00 C ATOM 197 CG LEU X 12 -0.604 -1.806 -4.446 1.00 0.00 C ATOM 198 CD1 LEU X 12 0.181 -3.005 -4.958 1.00 0.00 C ATOM 199 CD2 LEU X 12 -2.024 -1.833 -4.989 1.00 0.00 C ATOM 0 H LEU X 12 -0.312 -1.698 -0.453 1.00 0.00 H new ATOM 0 HA LEU X 12 1.394 -2.470 -2.643 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -1.104 -2.698 -2.564 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -1.233 -0.951 -2.586 1.00 0.00 H new ATOM 0 HG LEU X 12 -0.114 -0.897 -4.797 1.00 0.00 H new ATOM 0 HD11 LEU X 12 0.181 -3.001 -6.048 1.00 0.00 H new ATOM 0 HD12 LEU X 12 1.207 -2.950 -4.595 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -0.282 -3.924 -4.598 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -1.997 -1.846 -6.079 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -2.534 -2.726 -4.628 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -2.560 -0.947 -4.650 1.00 0.00 H new ATOM 211 N LEU X 13 1.102 0.658 -1.729 1.00 0.00 N ATOM 212 CA LEU X 13 1.687 1.982 -1.875 1.00 0.00 C ATOM 213 C LEU X 13 3.027 2.037 -1.153 1.00 0.00 C ATOM 214 O LEU X 13 3.950 2.736 -1.571 1.00 0.00 O ATOM 215 CB LEU X 13 0.743 3.050 -1.316 1.00 0.00 C ATOM 216 CG LEU X 13 1.271 4.486 -1.365 1.00 0.00 C ATOM 217 CD1 LEU X 13 1.542 4.907 -2.802 1.00 0.00 C ATOM 218 CD2 LEU X 13 0.282 5.436 -0.705 1.00 0.00 C ATOM 0 H LEU X 13 0.464 0.565 -0.939 1.00 0.00 H new ATOM 0 HA LEU X 13 1.844 2.181 -2.935 1.00 0.00 H new ATOM 0 HB2 LEU X 13 -0.195 3.007 -1.870 1.00 0.00 H new ATOM 0 HB3 LEU X 13 0.513 2.801 -0.280 1.00 0.00 H new ATOM 0 HG LEU X 13 2.211 4.529 -0.814 1.00 0.00 H new ATOM 0 HD11 LEU X 13 1.917 5.930 -2.817 1.00 0.00 H new ATOM 0 HD12 LEU X 13 2.285 4.242 -3.242 1.00 0.00 H new ATOM 0 HD13 LEU X 13 0.618 4.850 -3.378 1.00 0.00 H new ATOM 0 HD21 LEU X 13 0.671 6.453 -0.747 1.00 0.00 H new ATOM 0 HD22 LEU X 13 -0.672 5.390 -1.230 1.00 0.00 H new ATOM 0 HD23 LEU X 13 0.138 5.146 0.336 1.00 0.00 H new ATOM 230 N TRP X 14 3.133 1.263 -0.080 1.00 0.00 N ATOM 231 CA TRP X 14 4.356 1.216 0.713 1.00 0.00 C ATOM 232 C TRP X 14 5.412 0.359 0.020 1.00 0.00 C ATOM 233 O TRP X 14 6.543 0.245 0.487 1.00 0.00 O ATOM 234 CB TRP X 14 4.064 0.677 2.114 1.00 0.00 C ATOM 235 CG TRP X 14 2.964 1.419 2.816 1.00 0.00 C ATOM 236 CD1 TRP X 14 1.807 0.888 3.315 1.00 0.00 C ATOM 237 CD2 TRP X 14 2.916 2.826 3.098 1.00 0.00 C ATOM 238 NE1 TRP X 14 1.043 1.877 3.882 1.00 0.00 N ATOM 239 CE2 TRP X 14 1.702 3.074 3.766 1.00 0.00 C ATOM 240 CE3 TRP X 14 3.779 3.897 2.854 1.00 0.00 C ATOM 241 CZ2 TRP X 14 1.330 4.346 4.190 1.00 0.00 C ATOM 242 CZ3 TRP X 14 3.409 5.160 3.277 1.00 0.00 C ATOM 243 CH2 TRP X 14 2.193 5.374 3.939 1.00 0.00 C ATOM 0 H TRP X 14 2.386 0.658 0.262 1.00 0.00 H new ATOM 0 HA TRP X 14 4.744 2.230 0.807 1.00 0.00 H new ATOM 0 HB2 TRP X 14 3.794 -0.377 2.042 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.972 0.733 2.714 1.00 0.00 H new ATOM 0 HD1 TRP X 14 1.534 -0.156 3.270 1.00 0.00 H new ATOM 0 HE1 TRP X 14 0.131 1.743 4.319 1.00 0.00 H new ATOM 0 HE3 TRP X 14 4.718 3.741 2.344 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 0.393 4.514 4.699 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 4.068 5.996 3.094 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.933 6.373 4.257 1.00 0.00 H new ATOM 254 N LYS X 15 5.024 -0.231 -1.102 1.00 0.00 N ATOM 255 CA LYS X 15 5.926 -1.023 -1.924 1.00 0.00 C ATOM 256 C LYS X 15 7.111 -0.180 -2.391 1.00 0.00 C ATOM 257 O LYS X 15 8.252 -0.646 -2.411 1.00 0.00 O ATOM 258 CB LYS X 15 5.154 -1.586 -3.122 1.00 0.00 C ATOM 259 CG LYS X 15 6.014 -2.311 -4.144 1.00 0.00 C ATOM 260 CD LYS X 15 5.180 -2.767 -5.331 1.00 0.00 C ATOM 261 CE LYS X 15 6.049 -3.280 -6.466 1.00 0.00 C ATOM 262 NZ LYS X 15 5.226 -3.678 -7.639 1.00 0.00 N ATOM 0 H LYS X 15 4.074 -0.173 -1.468 1.00 0.00 H new ATOM 0 HA LYS X 15 6.320 -1.849 -1.332 1.00 0.00 H new ATOM 0 HB2 LYS X 15 4.391 -2.273 -2.756 1.00 0.00 H new ATOM 0 HB3 LYS X 15 4.634 -0.768 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS X 15 6.812 -1.652 -4.487 1.00 0.00 H new ATOM 0 HG3 LYS X 15 6.491 -3.173 -3.677 1.00 0.00 H new ATOM 0 HD2 LYS X 15 4.495 -3.553 -5.014 1.00 0.00 H new ATOM 0 HD3 LYS X 15 4.570 -1.937 -5.687 1.00 0.00 H new ATOM 0 HE2 LYS X 15 6.758 -2.507 -6.762 1.00 0.00 H new ATOM 0 HE3 LYS X 15 6.633 -4.134 -6.122 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 5.847 -4.024 -8.398 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 4.567 -4.432 -7.360 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 4.688 -2.856 -7.980 1.00 0.00 H new ATOM 276 N ALA X 16 6.833 1.072 -2.739 1.00 0.00 N ATOM 277 CA ALA X 16 7.868 1.992 -3.184 1.00 0.00 C ATOM 278 C ALA X 16 8.869 2.266 -2.066 1.00 0.00 C ATOM 279 O ALA X 16 10.062 2.433 -2.311 1.00 0.00 O ATOM 280 CB ALA X 16 7.243 3.293 -3.668 1.00 0.00 C ATOM 0 H ALA X 16 5.895 1.472 -2.720 1.00 0.00 H new ATOM 0 HA ALA X 16 8.404 1.530 -4.013 1.00 0.00 H new ATOM 0 HB1 ALA X 16 8.028 3.973 -3.998 1.00 0.00 H new ATOM 0 HB2 ALA X 16 6.569 3.086 -4.499 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.684 3.753 -2.853 1.00 0.00 H new ATOM 286 N LEU X 17 8.371 2.293 -0.836 1.00 0.00 N ATOM 287 CA LEU X 17 9.215 2.534 0.326 1.00 0.00 C ATOM 288 C LEU X 17 10.014 1.282 0.667 1.00 0.00 C ATOM 289 O LEU X 17 11.191 1.358 1.019 1.00 0.00 O ATOM 290 CB LEU X 17 8.379 2.967 1.540 1.00 0.00 C ATOM 291 CG LEU X 17 7.786 4.382 1.479 1.00 0.00 C ATOM 292 CD1 LEU X 17 6.632 4.459 0.487 1.00 0.00 C ATOM 293 CD2 LEU X 17 7.334 4.825 2.866 1.00 0.00 C ATOM 0 H LEU X 17 7.385 2.151 -0.618 1.00 0.00 H new ATOM 0 HA LEU X 17 9.902 3.343 0.078 1.00 0.00 H new ATOM 0 HB2 LEU X 17 7.561 2.257 1.665 1.00 0.00 H new ATOM 0 HB3 LEU X 17 9.003 2.894 2.431 1.00 0.00 H new ATOM 0 HG LEU X 17 8.565 5.060 1.131 1.00 0.00 H new ATOM 0 HD11 LEU X 17 6.235 5.474 0.468 1.00 0.00 H new ATOM 0 HD12 LEU X 17 6.989 4.191 -0.507 1.00 0.00 H new ATOM 0 HD13 LEU X 17 5.846 3.768 0.789 1.00 0.00 H new ATOM 0 HD21 LEU X 17 6.916 5.830 2.809 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.575 4.137 3.239 1.00 0.00 H new ATOM 0 HD23 LEU X 17 8.188 4.826 3.544 1.00 0.00 H new ATOM 305 N ALA X 18 9.372 0.131 0.536 1.00 0.00 N ATOM 306 CA ALA X 18 10.013 -1.144 0.831 1.00 0.00 C ATOM 307 C ALA X 18 11.205 -1.384 -0.088 1.00 0.00 C ATOM 308 O ALA X 18 12.228 -1.918 0.332 1.00 0.00 O ATOM 309 CB ALA X 18 9.008 -2.282 0.708 1.00 0.00 C ATOM 0 H ALA X 18 8.403 0.053 0.226 1.00 0.00 H new ATOM 0 HA ALA X 18 10.381 -1.110 1.857 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.501 -3.228 0.931 1.00 0.00 H new ATOM 0 HB2 ALA X 18 8.191 -2.124 1.412 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.612 -2.310 -0.307 1.00 0.00 H new ATOM 315 N LEU X 19 11.079 -0.961 -1.337 1.00 0.00 N ATOM 316 CA LEU X 19 12.120 -1.197 -2.329 1.00 0.00 C ATOM 317 C LEU X 19 13.090 -0.021 -2.424 1.00 0.00 C ATOM 318 O LEU X 19 13.881 0.066 -3.366 1.00 0.00 O ATOM 319 CB LEU X 19 11.490 -1.458 -3.697 1.00 0.00 C ATOM 320 CG LEU X 19 10.536 -2.651 -3.760 1.00 0.00 C ATOM 321 CD1 LEU X 19 9.897 -2.740 -5.135 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.273 -3.942 -3.433 1.00 0.00 C ATOM 0 H LEU X 19 10.267 -0.453 -1.689 1.00 0.00 H new ATOM 0 HA LEU X 19 12.686 -2.073 -2.011 1.00 0.00 H new ATOM 0 HB2 LEU X 19 10.948 -0.564 -4.006 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.288 -1.613 -4.423 1.00 0.00 H new ATOM 0 HG LEU X 19 9.751 -2.507 -3.018 1.00 0.00 H new ATOM 0 HD11 LEU X 19 9.220 -3.594 -5.167 1.00 0.00 H new ATOM 0 HD12 LEU X 19 9.338 -1.826 -5.336 1.00 0.00 H new ATOM 0 HD13 LEU X 19 10.674 -2.864 -5.890 1.00 0.00 H new ATOM 0 HD21 LEU X 19 10.578 -4.780 -3.483 1.00 0.00 H new ATOM 0 HD22 LEU X 19 12.077 -4.094 -4.153 1.00 0.00 H new ATOM 0 HD23 LEU X 19 11.692 -3.877 -2.429 1.00 0.00 H new ATOM 334 N LYS X 20 13.037 0.881 -1.454 1.00 0.00 N ATOM 335 CA LYS X 20 13.913 2.047 -1.465 1.00 0.00 C ATOM 336 C LYS X 20 14.510 2.314 -0.090 1.00 0.00 C ATOM 337 O LYS X 20 15.715 2.506 0.042 1.00 0.00 O ATOM 338 CB LYS X 20 13.152 3.274 -1.968 1.00 0.00 C ATOM 339 CG LYS X 20 14.005 4.530 -2.046 1.00 0.00 C ATOM 340 CD LYS X 20 13.243 5.689 -2.670 1.00 0.00 C ATOM 341 CE LYS X 20 14.090 6.951 -2.716 1.00 0.00 C ATOM 342 NZ LYS X 20 15.352 6.745 -3.477 1.00 0.00 N ATOM 0 H LYS X 20 12.404 0.831 -0.656 1.00 0.00 H new ATOM 0 HA LYS X 20 14.739 1.838 -2.145 1.00 0.00 H new ATOM 0 HB2 LYS X 20 12.746 3.059 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS X 20 12.304 3.461 -1.309 1.00 0.00 H new ATOM 0 HG2 LYS X 20 14.335 4.808 -1.045 1.00 0.00 H new ATOM 0 HG3 LYS X 20 14.901 4.326 -2.632 1.00 0.00 H new ATOM 0 HD2 LYS X 20 12.933 5.420 -3.680 1.00 0.00 H new ATOM 0 HD3 LYS X 20 12.335 5.879 -2.098 1.00 0.00 H new ATOM 0 HE2 LYS X 20 13.517 7.756 -3.175 1.00 0.00 H new ATOM 0 HE3 LYS X 20 14.326 7.267 -1.700 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 15.792 7.666 -3.675 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 16.005 6.163 -2.915 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 15.142 6.262 -4.374 1.00 0.00 H new ATOM 356 N LEU X 21 13.672 2.324 0.930 1.00 0.00 N ATOM 357 CA LEU X 21 14.134 2.581 2.283 1.00 0.00 C ATOM 358 C LEU X 21 14.644 1.298 2.927 1.00 0.00 C ATOM 359 O LEU X 21 15.562 1.329 3.744 1.00 0.00 O ATOM 360 CB LEU X 21 13.019 3.194 3.138 1.00 0.00 C ATOM 361 CG LEU X 21 12.643 4.650 2.819 1.00 0.00 C ATOM 362 CD1 LEU X 21 13.885 5.529 2.801 1.00 0.00 C ATOM 363 CD2 LEU X 21 11.889 4.754 1.500 1.00 0.00 C ATOM 0 H LEU X 21 12.669 2.157 0.848 1.00 0.00 H new ATOM 0 HA LEU X 21 14.955 3.296 2.226 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.126 2.578 3.030 1.00 0.00 H new ATOM 0 HB3 LEU X 21 13.320 3.139 4.184 1.00 0.00 H new ATOM 0 HG LEU X 21 11.978 5.004 3.607 1.00 0.00 H new ATOM 0 HD11 LEU X 21 13.600 6.556 2.574 1.00 0.00 H new ATOM 0 HD12 LEU X 21 14.370 5.494 3.777 1.00 0.00 H new ATOM 0 HD13 LEU X 21 14.576 5.167 2.040 1.00 0.00 H new ATOM 0 HD21 LEU X 21 11.639 5.797 1.305 1.00 0.00 H new ATOM 0 HD22 LEU X 21 12.515 4.374 0.692 1.00 0.00 H new ATOM 0 HD23 LEU X 21 10.973 4.166 1.557 1.00 0.00 H new ATOM 375 N LYS X 22 14.055 0.167 2.547 1.00 0.00 N ATOM 376 CA LYS X 22 14.493 -1.125 3.067 1.00 0.00 C ATOM 377 C LYS X 22 15.571 -1.710 2.163 1.00 0.00 C ATOM 378 O LYS X 22 16.243 -2.682 2.514 1.00 0.00 O ATOM 379 CB LYS X 22 13.319 -2.097 3.175 1.00 0.00 C ATOM 380 CG LYS X 22 12.182 -1.591 4.042 1.00 0.00 C ATOM 381 CD LYS X 22 11.059 -2.612 4.126 1.00 0.00 C ATOM 382 CE LYS X 22 9.907 -2.120 4.987 1.00 0.00 C ATOM 383 NZ LYS X 22 10.336 -1.830 6.380 1.00 0.00 N ATOM 0 H LYS X 22 13.279 0.119 1.886 1.00 0.00 H new ATOM 0 HA LYS X 22 14.903 -0.972 4.065 1.00 0.00 H new ATOM 0 HB2 LYS X 22 12.937 -2.303 2.175 1.00 0.00 H new ATOM 0 HB3 LYS X 22 13.679 -3.043 3.580 1.00 0.00 H new ATOM 0 HG2 LYS X 22 12.554 -1.372 5.043 1.00 0.00 H new ATOM 0 HG3 LYS X 22 11.798 -0.656 3.633 1.00 0.00 H new ATOM 0 HD2 LYS X 22 10.694 -2.833 3.123 1.00 0.00 H new ATOM 0 HD3 LYS X 22 11.446 -3.544 4.537 1.00 0.00 H new ATOM 0 HE2 LYS X 22 9.482 -1.219 4.544 1.00 0.00 H new ATOM 0 HE3 LYS X 22 9.118 -2.872 5.000 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 9.498 -1.679 6.977 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 10.883 -2.634 6.749 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 10.927 -0.974 6.390 1.00 0.00 H new ATOM 397 N LYS X 23 15.721 -1.111 0.990 1.00 0.00 N ATOM 398 CA LYS X 23 16.748 -1.512 0.049 1.00 0.00 C ATOM 399 C LYS X 23 17.938 -0.569 0.155 1.00 0.00 C ATOM 400 O LYS X 23 17.781 0.649 0.108 1.00 0.00 O ATOM 401 CB LYS X 23 16.182 -1.508 -1.377 1.00 0.00 C ATOM 402 CG LYS X 23 17.222 -1.676 -2.482 1.00 0.00 C ATOM 403 CD LYS X 23 18.036 -2.951 -2.319 1.00 0.00 C ATOM 404 CE LYS X 23 18.976 -3.176 -3.499 1.00 0.00 C ATOM 405 NZ LYS X 23 19.855 -2.002 -3.763 1.00 0.00 N ATOM 0 H LYS X 23 15.137 -0.339 0.669 1.00 0.00 H new ATOM 0 HA LYS X 23 17.080 -2.523 0.286 1.00 0.00 H new ATOM 0 HB2 LYS X 23 15.449 -2.310 -1.463 1.00 0.00 H new ATOM 0 HB3 LYS X 23 15.650 -0.571 -1.538 1.00 0.00 H new ATOM 0 HG2 LYS X 23 16.722 -1.688 -3.450 1.00 0.00 H new ATOM 0 HG3 LYS X 23 17.893 -0.817 -2.481 1.00 0.00 H new ATOM 0 HD2 LYS X 23 18.616 -2.897 -1.397 1.00 0.00 H new ATOM 0 HD3 LYS X 23 17.363 -3.803 -2.223 1.00 0.00 H new ATOM 0 HE2 LYS X 23 19.595 -4.052 -3.304 1.00 0.00 H new ATOM 0 HE3 LYS X 23 18.388 -3.393 -4.391 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 20.605 -2.273 -4.431 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 19.290 -1.230 -4.171 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 20.285 -1.683 -2.871 1.00 0.00 H new ATOM 419 N ALA X 24 19.116 -1.135 0.345 1.00 0.00 N ATOM 420 CA ALA X 24 20.335 -0.351 0.371 1.00 0.00 C ATOM 421 C ALA X 24 20.725 0.042 -1.046 1.00 0.00 C ATOM 422 O ALA X 24 21.209 -0.836 -1.789 1.00 0.00 O ATOM 423 CB ALA X 24 21.453 -1.129 1.042 1.00 0.00 C ATOM 424 OXT ALA X 24 20.522 1.217 -1.421 1.00 0.00 O ATOM 0 H ALA X 24 19.253 -2.136 0.484 1.00 0.00 H new ATOM 0 HA ALA X 24 20.162 0.556 0.950 1.00 0.00 H new ATOM 0 HB1 ALA X 24 22.361 -0.526 1.053 1.00 0.00 H new ATOM 0 HB2 ALA X 24 21.165 -1.370 2.065 1.00 0.00 H new ATOM 0 HB3 ALA X 24 21.637 -2.051 0.490 1.00 0.00 H new TER 430 ALA X 24