USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=5 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+ -172:sc= 0 (180deg=-0.0528) USER MOD Single : X 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 LYS NZ :NH3+ 163:sc= -0.0907 (180deg=-0.338) USER MOD Single : X 4 LYS NZ :NH3+ 158:sc= 1.11 (180deg=0.725) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ 165:sc= -0.0388 (180deg=-0.25) USER MOD Single : X 20 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.113) 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 -2.257 17.854 1.152 1.00 0.00 N ATOM 2 CA LYS X 1 -2.434 19.267 0.750 1.00 0.00 C ATOM 3 C LYS X 1 -2.396 19.408 -0.768 1.00 0.00 C ATOM 4 O LYS X 1 -3.429 19.342 -1.429 1.00 0.00 O ATOM 5 CB LYS X 1 -1.361 20.150 1.390 1.00 0.00 C ATOM 6 CG LYS X 1 -1.493 20.288 2.897 1.00 0.00 C ATOM 7 CD LYS X 1 -0.379 21.153 3.468 1.00 0.00 C ATOM 8 CE LYS X 1 -0.537 21.367 4.966 1.00 0.00 C ATOM 9 NZ LYS X 1 0.591 22.151 5.540 1.00 0.00 N ATOM 0 H1 LYS X 1 -2.421 17.761 2.175 1.00 0.00 H new ATOM 0 H2 LYS X 1 -2.937 17.259 0.637 1.00 0.00 H new ATOM 0 H3 LYS X 1 -1.289 17.548 0.927 1.00 0.00 H new ATOM 0 HA LYS X 1 -3.411 19.597 1.103 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -0.379 19.737 1.158 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -1.405 21.142 0.939 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -2.460 20.727 3.142 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -1.465 19.301 3.359 1.00 0.00 H new ATOM 0 HD2 LYS X 1 0.584 20.683 3.268 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -0.374 22.118 2.962 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -1.475 21.886 5.161 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -0.598 20.400 5.466 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 0.444 22.274 6.562 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 1.484 21.644 5.377 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 0.634 23.084 5.082 1.00 0.00 H new ATOM 25 N LYS X 2 -1.198 19.575 -1.319 1.00 0.00 N ATOM 26 CA LYS X 2 -1.035 19.760 -2.753 1.00 0.00 C ATOM 27 C LYS X 2 -0.971 18.411 -3.458 1.00 0.00 C ATOM 28 O LYS X 2 -1.938 17.980 -4.092 1.00 0.00 O ATOM 29 CB LYS X 2 0.231 20.572 -3.045 1.00 0.00 C ATOM 30 CG LYS X 2 0.399 20.930 -4.510 1.00 0.00 C ATOM 31 CD LYS X 2 1.686 21.698 -4.749 1.00 0.00 C ATOM 32 CE LYS X 2 1.791 22.175 -6.187 1.00 0.00 C ATOM 33 NZ LYS X 2 0.682 23.099 -6.554 1.00 0.00 N ATOM 0 H LYS X 2 -0.325 19.586 -0.791 1.00 0.00 H new ATOM 0 HA LYS X 2 -1.897 20.310 -3.131 1.00 0.00 H new ATOM 0 HB2 LYS X 2 0.208 21.489 -2.456 1.00 0.00 H new ATOM 0 HB3 LYS X 2 1.101 20.003 -2.717 1.00 0.00 H new ATOM 0 HG2 LYS X 2 0.400 20.020 -5.111 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -0.450 21.529 -4.839 1.00 0.00 H new ATOM 0 HD2 LYS X 2 1.730 22.555 -4.076 1.00 0.00 H new ATOM 0 HD3 LYS X 2 2.539 21.063 -4.512 1.00 0.00 H new ATOM 0 HE2 LYS X 2 2.746 22.680 -6.332 1.00 0.00 H new ATOM 0 HE3 LYS X 2 1.781 21.314 -6.856 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 0.935 23.619 -7.418 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -0.186 22.551 -6.722 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 0.521 23.773 -5.779 1.00 0.00 H new ATOM 47 N LEU X 3 0.162 17.738 -3.322 1.00 0.00 N ATOM 48 CA LEU X 3 0.357 16.441 -3.950 1.00 0.00 C ATOM 49 C LEU X 3 -0.448 15.376 -3.225 1.00 0.00 C ATOM 50 O LEU X 3 -0.160 15.036 -2.077 1.00 0.00 O ATOM 51 CB LEU X 3 1.839 16.054 -3.973 1.00 0.00 C ATOM 52 CG LEU X 3 2.735 16.963 -4.816 1.00 0.00 C ATOM 53 CD1 LEU X 3 4.163 16.450 -4.814 1.00 0.00 C ATOM 54 CD2 LEU X 3 2.210 17.067 -6.240 1.00 0.00 C ATOM 0 H LEU X 3 0.961 18.070 -2.781 1.00 0.00 H new ATOM 0 HA LEU X 3 0.007 16.512 -4.980 1.00 0.00 H new ATOM 0 HB2 LEU X 3 2.213 16.050 -2.949 1.00 0.00 H new ATOM 0 HB3 LEU X 3 1.926 15.034 -4.349 1.00 0.00 H new ATOM 0 HG LEU X 3 2.723 17.959 -4.374 1.00 0.00 H new ATOM 0 HD11 LEU X 3 4.787 17.108 -5.418 1.00 0.00 H new ATOM 0 HD12 LEU X 3 4.541 16.430 -3.792 1.00 0.00 H new ATOM 0 HD13 LEU X 3 4.188 15.443 -5.230 1.00 0.00 H new ATOM 0 HD21 LEU X 3 2.862 17.718 -6.822 1.00 0.00 H new ATOM 0 HD22 LEU X 3 2.189 16.076 -6.693 1.00 0.00 H new ATOM 0 HD23 LEU X 3 1.202 17.481 -6.227 1.00 0.00 H new ATOM 66 N LYS X 4 -1.471 14.877 -3.898 1.00 0.00 N ATOM 67 CA LYS X 4 -2.328 13.844 -3.344 1.00 0.00 C ATOM 68 C LYS X 4 -2.487 12.715 -4.355 1.00 0.00 C ATOM 69 O LYS X 4 -3.526 12.054 -4.429 1.00 0.00 O ATOM 70 CB LYS X 4 -3.689 14.442 -2.969 1.00 0.00 C ATOM 71 CG LYS X 4 -4.407 15.110 -4.135 1.00 0.00 C ATOM 72 CD LYS X 4 -5.691 15.794 -3.689 1.00 0.00 C ATOM 73 CE LYS X 4 -5.414 17.070 -2.905 1.00 0.00 C ATOM 74 NZ LYS X 4 -4.727 18.094 -3.738 1.00 0.00 N ATOM 0 H LYS X 4 -1.730 15.175 -4.839 1.00 0.00 H new ATOM 0 HA LYS X 4 -1.874 13.437 -2.440 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -4.324 13.653 -2.567 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -3.548 15.174 -2.174 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -3.746 15.843 -4.597 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -4.637 14.364 -4.896 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -6.299 16.030 -4.563 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -6.272 15.108 -3.072 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -6.353 17.477 -2.530 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -4.799 16.836 -2.036 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -4.883 19.037 -3.328 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -3.707 17.892 -3.765 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -5.110 18.070 -4.704 1.00 0.00 H new ATOM 88 N LEU X 5 -1.427 12.487 -5.120 1.00 0.00 N ATOM 89 CA LEU X 5 -1.453 11.524 -6.213 1.00 0.00 C ATOM 90 C LEU X 5 -1.309 10.101 -5.691 1.00 0.00 C ATOM 91 O LEU X 5 -1.515 9.131 -6.424 1.00 0.00 O ATOM 92 CB LEU X 5 -0.337 11.836 -7.213 1.00 0.00 C ATOM 93 CG LEU X 5 -0.372 13.244 -7.805 1.00 0.00 C ATOM 94 CD1 LEU X 5 0.834 13.473 -8.698 1.00 0.00 C ATOM 95 CD2 LEU X 5 -1.661 13.469 -8.580 1.00 0.00 C ATOM 0 H LEU X 5 -0.531 12.961 -5.002 1.00 0.00 H new ATOM 0 HA LEU X 5 -2.416 11.604 -6.716 1.00 0.00 H new ATOM 0 HB2 LEU X 5 0.624 11.690 -6.719 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -0.389 11.114 -8.028 1.00 0.00 H new ATOM 0 HG LEU X 5 -0.337 13.962 -6.986 1.00 0.00 H new ATOM 0 HD11 LEU X 5 0.794 14.481 -9.112 1.00 0.00 H new ATOM 0 HD12 LEU X 5 1.747 13.357 -8.114 1.00 0.00 H new ATOM 0 HD13 LEU X 5 0.828 12.746 -9.511 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -1.666 14.478 -8.993 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -1.729 12.744 -9.391 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -2.513 13.347 -7.912 1.00 0.00 H new ATOM 107 N ALA X 6 -0.976 9.987 -4.417 1.00 0.00 N ATOM 108 CA ALA X 6 -0.810 8.692 -3.770 1.00 0.00 C ATOM 109 C ALA X 6 -2.141 7.957 -3.659 1.00 0.00 C ATOM 110 O ALA X 6 -2.179 6.763 -3.386 1.00 0.00 O ATOM 111 CB ALA X 6 -0.192 8.865 -2.394 1.00 0.00 C ATOM 0 H ALA X 6 -0.813 10.784 -3.802 1.00 0.00 H new ATOM 0 HA ALA X 6 -0.141 8.092 -4.387 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -0.074 7.889 -1.923 1.00 0.00 H new ATOM 0 HB2 ALA X 6 0.784 9.342 -2.491 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -0.841 9.489 -1.779 1.00 0.00 H new ATOM 117 N LEU X 7 -3.229 8.678 -3.877 1.00 0.00 N ATOM 118 CA LEU X 7 -4.556 8.092 -3.814 1.00 0.00 C ATOM 119 C LEU X 7 -5.144 7.945 -5.212 1.00 0.00 C ATOM 120 O LEU X 7 -6.315 7.611 -5.371 1.00 0.00 O ATOM 121 CB LEU X 7 -5.471 8.960 -2.947 1.00 0.00 C ATOM 122 CG LEU X 7 -4.981 9.198 -1.516 1.00 0.00 C ATOM 123 CD1 LEU X 7 -5.963 10.073 -0.753 1.00 0.00 C ATOM 124 CD2 LEU X 7 -4.778 7.874 -0.800 1.00 0.00 C ATOM 0 H LEU X 7 -3.218 9.673 -4.100 1.00 0.00 H new ATOM 0 HA LEU X 7 -4.477 7.101 -3.367 1.00 0.00 H new ATOM 0 HB2 LEU X 7 -5.598 9.926 -3.436 1.00 0.00 H new ATOM 0 HB3 LEU X 7 -6.455 8.492 -2.904 1.00 0.00 H new ATOM 0 HG LEU X 7 -4.024 9.718 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU X 7 -5.597 10.231 0.262 1.00 0.00 H new ATOM 0 HD12 LEU X 7 -6.061 11.034 -1.257 1.00 0.00 H new ATOM 0 HD13 LEU X 7 -6.935 9.582 -0.716 1.00 0.00 H new ATOM 0 HD21 LEU X 7 -4.430 8.059 0.216 1.00 0.00 H new ATOM 0 HD22 LEU X 7 -5.722 7.330 -0.766 1.00 0.00 H new ATOM 0 HD23 LEU X 7 -4.036 7.281 -1.335 1.00 0.00 H new ATOM 136 N ALA X 8 -4.325 8.198 -6.226 1.00 0.00 N ATOM 137 CA ALA X 8 -4.789 8.144 -7.604 1.00 0.00 C ATOM 138 C ALA X 8 -3.938 7.196 -8.440 1.00 0.00 C ATOM 139 O ALA X 8 -4.464 6.366 -9.180 1.00 0.00 O ATOM 140 CB ALA X 8 -4.790 9.537 -8.216 1.00 0.00 C ATOM 0 H ALA X 8 -3.340 8.442 -6.119 1.00 0.00 H new ATOM 0 HA ALA X 8 -5.809 7.760 -7.600 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -5.139 9.481 -9.247 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -5.453 10.186 -7.643 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -3.779 9.943 -8.197 1.00 0.00 H new ATOM 146 N LYS X 9 -2.621 7.316 -8.314 1.00 0.00 N ATOM 147 CA LYS X 9 -1.703 6.520 -9.120 1.00 0.00 C ATOM 148 C LYS X 9 -1.757 5.031 -8.756 1.00 0.00 C ATOM 149 O LYS X 9 -1.965 4.195 -9.635 1.00 0.00 O ATOM 150 CB LYS X 9 -0.274 7.062 -9.010 1.00 0.00 C ATOM 151 CG LYS X 9 0.714 6.360 -9.928 1.00 0.00 C ATOM 152 CD LYS X 9 2.073 7.034 -9.910 1.00 0.00 C ATOM 153 CE LYS X 9 1.980 8.468 -10.404 1.00 0.00 C ATOM 154 NZ LYS X 9 3.309 9.128 -10.445 1.00 0.00 N ATOM 0 H LYS X 9 -2.166 7.956 -7.663 1.00 0.00 H new ATOM 0 HA LYS X 9 -2.025 6.606 -10.158 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -0.279 8.127 -9.242 1.00 0.00 H new ATOM 0 HB3 LYS X 9 0.066 6.962 -7.979 1.00 0.00 H new ATOM 0 HG2 LYS X 9 0.820 5.319 -9.621 1.00 0.00 H new ATOM 0 HG3 LYS X 9 0.324 6.354 -10.946 1.00 0.00 H new ATOM 0 HD2 LYS X 9 2.475 7.021 -8.897 1.00 0.00 H new ATOM 0 HD3 LYS X 9 2.768 6.475 -10.537 1.00 0.00 H new ATOM 0 HE2 LYS X 9 1.538 8.481 -11.400 1.00 0.00 H new ATOM 0 HE3 LYS X 9 1.314 9.034 -9.752 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 3.201 10.104 -10.787 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 3.721 9.139 -9.490 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 3.937 8.604 -11.087 1.00 0.00 H new ATOM 168 N PRO X 10 -1.568 4.648 -7.474 1.00 0.00 N ATOM 169 CA PRO X 10 -1.658 3.244 -7.079 1.00 0.00 C ATOM 170 C PRO X 10 -3.103 2.780 -6.908 1.00 0.00 C ATOM 171 O PRO X 10 -3.363 1.582 -6.802 1.00 0.00 O ATOM 172 CB PRO X 10 -0.914 3.203 -5.748 1.00 0.00 C ATOM 173 CG PRO X 10 -1.088 4.560 -5.167 1.00 0.00 C ATOM 174 CD PRO X 10 -1.228 5.517 -6.327 1.00 0.00 C ATOM 0 HA PRO X 10 -1.239 2.578 -7.834 1.00 0.00 H new ATOM 0 HB2 PRO X 10 -1.324 2.437 -5.090 1.00 0.00 H new ATOM 0 HB3 PRO X 10 0.140 2.968 -5.893 1.00 0.00 H new ATOM 0 HG2 PRO X 10 -1.970 4.596 -4.527 1.00 0.00 H new ATOM 0 HG3 PRO X 10 -0.233 4.827 -4.546 1.00 0.00 H new ATOM 0 HD2 PRO X 10 -2.008 6.256 -6.142 1.00 0.00 H new ATOM 0 HD3 PRO X 10 -0.304 6.067 -6.504 1.00 0.00 H new ATOM 182 N ALA X 11 -4.025 3.749 -6.848 1.00 0.00 N ATOM 183 CA ALA X 11 -5.473 3.496 -6.766 1.00 0.00 C ATOM 184 C ALA X 11 -5.902 2.943 -5.401 1.00 0.00 C ATOM 185 O ALA X 11 -7.081 3.000 -5.045 1.00 0.00 O ATOM 186 CB ALA X 11 -5.935 2.574 -7.889 1.00 0.00 C ATOM 0 H ALA X 11 -3.787 4.741 -6.855 1.00 0.00 H new ATOM 0 HA ALA X 11 -5.962 4.463 -6.885 1.00 0.00 H new ATOM 0 HB1 ALA X 11 -7.008 2.405 -7.803 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -5.717 3.036 -8.852 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -5.411 1.621 -7.816 1.00 0.00 H new ATOM 192 N LEU X 12 -4.952 2.405 -4.650 1.00 0.00 N ATOM 193 CA LEU X 12 -5.229 1.886 -3.315 1.00 0.00 C ATOM 194 C LEU X 12 -4.694 2.841 -2.256 1.00 0.00 C ATOM 195 O LEU X 12 -4.345 3.979 -2.566 1.00 0.00 O ATOM 196 CB LEU X 12 -4.609 0.493 -3.128 1.00 0.00 C ATOM 197 CG LEU X 12 -5.357 -0.674 -3.797 1.00 0.00 C ATOM 198 CD1 LEU X 12 -6.829 -0.666 -3.409 1.00 0.00 C ATOM 199 CD2 LEU X 12 -5.198 -0.637 -5.312 1.00 0.00 C ATOM 0 H LEU X 12 -3.979 2.316 -4.942 1.00 0.00 H new ATOM 0 HA LEU X 12 -6.310 1.799 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.591 0.515 -3.516 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -4.539 0.289 -2.060 1.00 0.00 H new ATOM 0 HG LEU X 12 -4.913 -1.602 -3.438 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -7.338 -1.500 -3.894 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -6.921 -0.764 -2.327 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -7.284 0.272 -3.728 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -5.738 -1.474 -5.755 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -5.601 0.300 -5.697 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -4.141 -0.710 -5.569 1.00 0.00 H new ATOM 211 N LEU X 13 -4.634 2.377 -1.010 1.00 0.00 N ATOM 212 CA LEU X 13 -4.152 3.198 0.096 1.00 0.00 C ATOM 213 C LEU X 13 -2.686 3.560 -0.112 1.00 0.00 C ATOM 214 O LEU X 13 -2.333 4.733 -0.215 1.00 0.00 O ATOM 215 CB LEU X 13 -4.325 2.469 1.438 1.00 0.00 C ATOM 216 CG LEU X 13 -5.772 2.224 1.888 1.00 0.00 C ATOM 217 CD1 LEU X 13 -6.428 1.122 1.071 1.00 0.00 C ATOM 218 CD2 LEU X 13 -5.812 1.879 3.367 1.00 0.00 C ATOM 0 H LEU X 13 -4.914 1.434 -0.741 1.00 0.00 H new ATOM 0 HA LEU X 13 -4.745 4.112 0.120 1.00 0.00 H new ATOM 0 HB2 LEU X 13 -3.817 1.507 1.374 1.00 0.00 H new ATOM 0 HB3 LEU X 13 -3.818 3.047 2.211 1.00 0.00 H new ATOM 0 HG LEU X 13 -6.334 3.143 1.722 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -7.452 0.974 1.415 1.00 0.00 H new ATOM 0 HD12 LEU X 13 -6.437 1.405 0.019 1.00 0.00 H new ATOM 0 HD13 LEU X 13 -5.867 0.196 1.193 1.00 0.00 H new ATOM 0 HD21 LEU X 13 -6.844 1.708 3.673 1.00 0.00 H new ATOM 0 HD22 LEU X 13 -5.226 0.978 3.546 1.00 0.00 H new ATOM 0 HD23 LEU X 13 -5.395 2.704 3.944 1.00 0.00 H new ATOM 230 N TRP X 14 -1.839 2.541 -0.170 1.00 0.00 N ATOM 231 CA TRP X 14 -0.420 2.738 -0.440 1.00 0.00 C ATOM 232 C TRP X 14 0.187 1.445 -0.965 1.00 0.00 C ATOM 233 O TRP X 14 0.879 0.723 -0.245 1.00 0.00 O ATOM 234 CB TRP X 14 0.319 3.205 0.822 1.00 0.00 C ATOM 235 CG TRP X 14 1.739 3.627 0.565 1.00 0.00 C ATOM 236 CD1 TRP X 14 2.862 2.864 0.707 1.00 0.00 C ATOM 237 CD2 TRP X 14 2.184 4.915 0.125 1.00 0.00 C ATOM 238 NE1 TRP X 14 3.975 3.596 0.376 1.00 0.00 N ATOM 239 CE2 TRP X 14 3.586 4.861 0.022 1.00 0.00 C ATOM 240 CE3 TRP X 14 1.533 6.112 -0.186 1.00 0.00 C ATOM 241 CZ2 TRP X 14 4.346 5.953 -0.392 1.00 0.00 C ATOM 242 CZ3 TRP X 14 2.289 7.195 -0.591 1.00 0.00 C ATOM 243 CH2 TRP X 14 3.682 7.111 -0.688 1.00 0.00 C ATOM 0 H TRP X 14 -2.110 1.567 -0.033 1.00 0.00 H new ATOM 0 HA TRP X 14 -0.314 3.515 -1.197 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -0.225 4.040 1.264 1.00 0.00 H new ATOM 0 HB3 TRP X 14 0.315 2.398 1.555 1.00 0.00 H new ATOM 0 HD1 TRP X 14 2.873 1.834 1.032 1.00 0.00 H new ATOM 0 HE1 TRP X 14 4.936 3.254 0.391 1.00 0.00 H new ATOM 0 HE3 TRP X 14 0.458 6.189 -0.111 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 5.421 5.887 -0.476 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.796 8.124 -0.837 1.00 0.00 H new ATOM 0 HH2 TRP X 14 4.244 7.978 -1.003 1.00 0.00 H new ATOM 254 N LYS X 15 -0.097 1.141 -2.218 1.00 0.00 N ATOM 255 CA LYS X 15 0.459 -0.045 -2.854 1.00 0.00 C ATOM 256 C LYS X 15 1.393 0.353 -3.988 1.00 0.00 C ATOM 257 O LYS X 15 1.473 -0.321 -5.014 1.00 0.00 O ATOM 258 CB LYS X 15 -0.658 -0.953 -3.381 1.00 0.00 C ATOM 259 CG LYS X 15 -1.541 -1.545 -2.294 1.00 0.00 C ATOM 260 CD LYS X 15 -0.723 -2.326 -1.275 1.00 0.00 C ATOM 261 CE LYS X 15 -1.610 -3.060 -0.284 1.00 0.00 C ATOM 262 NZ LYS X 15 -2.407 -4.130 -0.938 1.00 0.00 N ATOM 0 H LYS X 15 -0.708 1.696 -2.817 1.00 0.00 H new ATOM 0 HA LYS X 15 1.028 -0.599 -2.107 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -1.281 -0.382 -4.070 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -0.211 -1.766 -3.954 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -2.085 -0.746 -1.790 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.285 -2.202 -2.745 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -0.086 -3.043 -1.793 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -0.064 -1.644 -0.738 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -0.993 -3.496 0.501 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -2.282 -2.349 0.197 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -2.798 -4.764 -0.212 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -3.185 -3.702 -1.479 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -1.797 -4.674 -1.581 1.00 0.00 H new ATOM 276 N ALA X 16 2.095 1.458 -3.794 1.00 0.00 N ATOM 277 CA ALA X 16 3.025 1.957 -4.794 1.00 0.00 C ATOM 278 C ALA X 16 4.462 1.800 -4.317 1.00 0.00 C ATOM 279 O ALA X 16 5.203 0.954 -4.814 1.00 0.00 O ATOM 280 CB ALA X 16 2.728 3.413 -5.120 1.00 0.00 C ATOM 0 H ALA X 16 2.038 2.028 -2.950 1.00 0.00 H new ATOM 0 HA ALA X 16 2.899 1.368 -5.702 1.00 0.00 H new ATOM 0 HB1 ALA X 16 3.434 3.769 -5.870 1.00 0.00 H new ATOM 0 HB2 ALA X 16 1.713 3.499 -5.507 1.00 0.00 H new ATOM 0 HB3 ALA X 16 2.824 4.015 -4.216 1.00 0.00 H new ATOM 286 N LEU X 17 4.846 2.589 -3.322 1.00 0.00 N ATOM 287 CA LEU X 17 6.216 2.589 -2.849 1.00 0.00 C ATOM 288 C LEU X 17 6.276 1.964 -1.465 1.00 0.00 C ATOM 289 O LEU X 17 6.543 2.635 -0.470 1.00 0.00 O ATOM 290 CB LEU X 17 6.772 4.019 -2.825 1.00 0.00 C ATOM 291 CG LEU X 17 8.258 4.162 -3.187 1.00 0.00 C ATOM 292 CD1 LEU X 17 8.655 5.627 -3.217 1.00 0.00 C ATOM 293 CD2 LEU X 17 9.142 3.399 -2.211 1.00 0.00 C ATOM 0 H LEU X 17 4.227 3.234 -2.831 1.00 0.00 H new ATOM 0 HA LEU X 17 6.831 1.999 -3.528 1.00 0.00 H new ATOM 0 HB2 LEU X 17 6.189 4.628 -3.516 1.00 0.00 H new ATOM 0 HB3 LEU X 17 6.618 4.432 -1.828 1.00 0.00 H new ATOM 0 HG LEU X 17 8.403 3.733 -4.179 1.00 0.00 H new ATOM 0 HD11 LEU X 17 9.711 5.713 -3.475 1.00 0.00 H new ATOM 0 HD12 LEU X 17 8.056 6.151 -3.962 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.484 6.070 -2.236 1.00 0.00 H new ATOM 0 HD21 LEU X 17 10.187 3.521 -2.495 1.00 0.00 H new ATOM 0 HD22 LEU X 17 8.992 3.788 -1.204 1.00 0.00 H new ATOM 0 HD23 LEU X 17 8.881 2.341 -2.234 1.00 0.00 H new ATOM 305 N ALA X 18 5.981 0.678 -1.404 1.00 0.00 N ATOM 306 CA ALA X 18 6.090 -0.064 -0.162 1.00 0.00 C ATOM 307 C ALA X 18 7.208 -1.093 -0.274 1.00 0.00 C ATOM 308 O ALA X 18 8.355 -0.827 0.087 1.00 0.00 O ATOM 309 CB ALA X 18 4.765 -0.731 0.189 1.00 0.00 C ATOM 0 H ALA X 18 5.664 0.126 -2.201 1.00 0.00 H new ATOM 0 HA ALA X 18 6.333 0.629 0.644 1.00 0.00 H new ATOM 0 HB1 ALA X 18 4.871 -1.281 1.124 1.00 0.00 H new ATOM 0 HB2 ALA X 18 3.993 0.030 0.302 1.00 0.00 H new ATOM 0 HB3 ALA X 18 4.482 -1.419 -0.607 1.00 0.00 H new ATOM 315 N LEU X 19 6.881 -2.253 -0.817 1.00 0.00 N ATOM 316 CA LEU X 19 7.881 -3.275 -1.093 1.00 0.00 C ATOM 317 C LEU X 19 8.270 -3.221 -2.564 1.00 0.00 C ATOM 318 O LEU X 19 8.088 -4.184 -3.306 1.00 0.00 O ATOM 319 CB LEU X 19 7.353 -4.665 -0.726 1.00 0.00 C ATOM 320 CG LEU X 19 7.072 -4.879 0.763 1.00 0.00 C ATOM 321 CD1 LEU X 19 6.492 -6.263 1.001 1.00 0.00 C ATOM 322 CD2 LEU X 19 8.340 -4.687 1.582 1.00 0.00 C ATOM 0 H LEU X 19 5.929 -2.513 -1.077 1.00 0.00 H new ATOM 0 HA LEU X 19 8.763 -3.081 -0.483 1.00 0.00 H new ATOM 0 HB2 LEU X 19 6.434 -4.847 -1.283 1.00 0.00 H new ATOM 0 HB3 LEU X 19 8.077 -5.410 -1.054 1.00 0.00 H new ATOM 0 HG LEU X 19 6.341 -4.137 1.083 1.00 0.00 H new ATOM 0 HD11 LEU X 19 6.298 -6.398 2.065 1.00 0.00 H new ATOM 0 HD12 LEU X 19 5.560 -6.367 0.446 1.00 0.00 H new ATOM 0 HD13 LEU X 19 7.202 -7.018 0.663 1.00 0.00 H new ATOM 0 HD21 LEU X 19 8.118 -4.844 2.638 1.00 0.00 H new ATOM 0 HD22 LEU X 19 9.094 -5.405 1.259 1.00 0.00 H new ATOM 0 HD23 LEU X 19 8.717 -3.675 1.437 1.00 0.00 H new ATOM 334 N LYS X 20 8.779 -2.070 -2.981 1.00 0.00 N ATOM 335 CA LYS X 20 9.136 -1.851 -4.376 1.00 0.00 C ATOM 336 C LYS X 20 10.543 -2.361 -4.660 1.00 0.00 C ATOM 337 O LYS X 20 10.729 -3.285 -5.451 1.00 0.00 O ATOM 338 CB LYS X 20 9.030 -0.362 -4.719 1.00 0.00 C ATOM 339 CG LYS X 20 9.202 -0.055 -6.198 1.00 0.00 C ATOM 340 CD LYS X 20 9.065 1.433 -6.481 1.00 0.00 C ATOM 341 CE LYS X 20 9.107 1.722 -7.974 1.00 0.00 C ATOM 342 NZ LYS X 20 10.383 1.278 -8.589 1.00 0.00 N ATOM 0 H LYS X 20 8.954 -1.271 -2.371 1.00 0.00 H new ATOM 0 HA LYS X 20 8.439 -2.408 -5.002 1.00 0.00 H new ATOM 0 HB2 LYS X 20 8.058 0.007 -4.392 1.00 0.00 H new ATOM 0 HB3 LYS X 20 9.785 0.185 -4.155 1.00 0.00 H new ATOM 0 HG2 LYS X 20 10.181 -0.400 -6.530 1.00 0.00 H new ATOM 0 HG3 LYS X 20 8.458 -0.605 -6.773 1.00 0.00 H new ATOM 0 HD2 LYS X 20 8.126 1.799 -6.065 1.00 0.00 H new ATOM 0 HD3 LYS X 20 9.868 1.975 -5.982 1.00 0.00 H new ATOM 0 HE2 LYS X 20 8.274 1.219 -8.464 1.00 0.00 H new ATOM 0 HE3 LYS X 20 8.977 2.791 -8.140 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 10.437 1.627 -9.567 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 11.182 1.657 -8.042 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 10.425 0.239 -8.589 1.00 0.00 H new ATOM 356 N LEU X 21 11.529 -1.757 -4.009 1.00 0.00 N ATOM 357 CA LEU X 21 12.922 -2.152 -4.194 1.00 0.00 C ATOM 358 C LEU X 21 13.439 -2.902 -2.972 1.00 0.00 C ATOM 359 O LEU X 21 14.367 -3.708 -3.067 1.00 0.00 O ATOM 360 CB LEU X 21 13.796 -0.918 -4.439 1.00 0.00 C ATOM 361 CG LEU X 21 13.430 -0.082 -5.664 1.00 0.00 C ATOM 362 CD1 LEU X 21 14.310 1.152 -5.740 1.00 0.00 C ATOM 363 CD2 LEU X 21 13.565 -0.909 -6.931 1.00 0.00 C ATOM 0 H LEU X 21 11.391 -0.992 -3.348 1.00 0.00 H new ATOM 0 HA LEU X 21 12.972 -2.811 -5.061 1.00 0.00 H new ATOM 0 HB2 LEU X 21 13.746 -0.279 -3.557 1.00 0.00 H new ATOM 0 HB3 LEU X 21 14.832 -1.243 -4.539 1.00 0.00 H new ATOM 0 HG LEU X 21 12.392 0.236 -5.570 1.00 0.00 H new ATOM 0 HD11 LEU X 21 14.039 1.739 -6.618 1.00 0.00 H new ATOM 0 HD12 LEU X 21 14.170 1.755 -4.843 1.00 0.00 H new ATOM 0 HD13 LEU X 21 15.355 0.850 -5.814 1.00 0.00 H new ATOM 0 HD21 LEU X 21 13.300 -0.298 -7.794 1.00 0.00 H new ATOM 0 HD22 LEU X 21 14.594 -1.254 -7.032 1.00 0.00 H new ATOM 0 HD23 LEU X 21 12.898 -1.769 -6.877 1.00 0.00 H new ATOM 375 N LYS X 22 12.826 -2.634 -1.829 1.00 0.00 N ATOM 376 CA LYS X 22 13.289 -3.174 -0.561 1.00 0.00 C ATOM 377 C LYS X 22 12.873 -4.629 -0.398 1.00 0.00 C ATOM 378 O LYS X 22 11.688 -4.932 -0.249 1.00 0.00 O ATOM 379 CB LYS X 22 12.732 -2.336 0.593 1.00 0.00 C ATOM 380 CG LYS X 22 13.155 -2.819 1.971 1.00 0.00 C ATOM 381 CD LYS X 22 12.573 -1.935 3.064 1.00 0.00 C ATOM 382 CE LYS X 22 12.959 -2.427 4.451 1.00 0.00 C ATOM 383 NZ LYS X 22 12.463 -1.516 5.518 1.00 0.00 N ATOM 0 H LYS X 22 12.000 -2.041 -1.755 1.00 0.00 H new ATOM 0 HA LYS X 22 14.378 -3.132 -0.548 1.00 0.00 H new ATOM 0 HB2 LYS X 22 13.055 -1.303 0.467 1.00 0.00 H new ATOM 0 HB3 LYS X 22 11.643 -2.338 0.537 1.00 0.00 H new ATOM 0 HG2 LYS X 22 12.825 -3.847 2.116 1.00 0.00 H new ATOM 0 HG3 LYS X 22 14.243 -2.821 2.041 1.00 0.00 H new ATOM 0 HD2 LYS X 22 12.924 -0.912 2.930 1.00 0.00 H new ATOM 0 HD3 LYS X 22 11.487 -1.913 2.975 1.00 0.00 H new ATOM 0 HE2 LYS X 22 12.553 -3.426 4.608 1.00 0.00 H new ATOM 0 HE3 LYS X 22 14.044 -2.509 4.519 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 12.746 -1.885 6.448 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 12.870 -0.569 5.383 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 11.426 -1.457 5.470 1.00 0.00 H new ATOM 397 N LYS X 23 13.849 -5.525 -0.459 1.00 0.00 N ATOM 398 CA LYS X 23 13.611 -6.932 -0.184 1.00 0.00 C ATOM 399 C LYS X 23 13.493 -7.146 1.320 1.00 0.00 C ATOM 400 O LYS X 23 14.456 -6.917 2.063 1.00 0.00 O ATOM 401 CB LYS X 23 14.743 -7.806 -0.731 1.00 0.00 C ATOM 402 CG LYS X 23 14.972 -7.674 -2.227 1.00 0.00 C ATOM 403 CD LYS X 23 16.082 -8.607 -2.690 1.00 0.00 C ATOM 404 CE LYS X 23 16.418 -8.412 -4.157 1.00 0.00 C ATOM 405 NZ LYS X 23 17.502 -9.332 -4.592 1.00 0.00 N ATOM 0 H LYS X 23 14.815 -5.300 -0.697 1.00 0.00 H new ATOM 0 HA LYS X 23 12.684 -7.221 -0.679 1.00 0.00 H new ATOM 0 HB2 LYS X 23 15.666 -7.551 -0.211 1.00 0.00 H new ATOM 0 HB3 LYS X 23 14.525 -8.849 -0.500 1.00 0.00 H new ATOM 0 HG2 LYS X 23 14.051 -7.905 -2.762 1.00 0.00 H new ATOM 0 HG3 LYS X 23 15.232 -6.644 -2.470 1.00 0.00 H new ATOM 0 HD2 LYS X 23 16.974 -8.434 -2.088 1.00 0.00 H new ATOM 0 HD3 LYS X 23 15.779 -9.641 -2.522 1.00 0.00 H new ATOM 0 HE2 LYS X 23 15.528 -8.584 -4.762 1.00 0.00 H new ATOM 0 HE3 LYS X 23 16.724 -7.380 -4.328 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 17.708 -9.174 -5.599 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 18.358 -9.150 -4.030 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 17.199 -10.317 -4.451 1.00 0.00 H new