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+ -168:sc= -0.204 (180deg=-0.457) USER MOD Single : X 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0661) USER MOD Single : X 4 LYS NZ :NH3+ -170:sc= -0.0252 (180deg=-0.162) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0834) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 23 LYS NZ :NH3+ -162:sc= 0.167 (180deg=-0.153) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -17.175 -1.969 -15.562 1.00 0.00 N ATOM 2 CA LYS X 1 -17.831 -0.743 -16.075 1.00 0.00 C ATOM 3 C LYS X 1 -17.942 0.312 -14.978 1.00 0.00 C ATOM 4 O LYS X 1 -18.261 1.473 -15.248 1.00 0.00 O ATOM 5 CB LYS X 1 -19.227 -1.074 -16.607 1.00 0.00 C ATOM 6 CG LYS X 1 -19.222 -2.056 -17.763 1.00 0.00 C ATOM 7 CD LYS X 1 -20.630 -2.372 -18.237 1.00 0.00 C ATOM 8 CE LYS X 1 -21.421 -3.139 -17.189 1.00 0.00 C ATOM 9 NZ LYS X 1 -22.801 -3.443 -17.647 1.00 0.00 N ATOM 0 H1 LYS X 1 -16.926 -2.589 -16.359 1.00 0.00 H new ATOM 0 H2 LYS X 1 -16.312 -1.710 -15.043 1.00 0.00 H new ATOM 0 H3 LYS X 1 -17.826 -2.470 -14.924 1.00 0.00 H new ATOM 0 HA LYS X 1 -17.219 -0.346 -16.885 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -19.827 -1.485 -15.795 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -19.712 -0.152 -16.927 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -18.644 -1.642 -18.589 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -18.726 -2.977 -17.456 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -21.149 -1.444 -18.477 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -20.581 -2.957 -19.156 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -20.904 -4.069 -16.953 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -21.464 -2.556 -16.269 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -23.306 -3.966 -16.904 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -23.304 -2.555 -17.848 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -22.761 -4.021 -18.511 1.00 0.00 H new ATOM 25 N LYS X 2 -17.670 -0.085 -13.741 1.00 0.00 N ATOM 26 CA LYS X 2 -17.853 0.802 -12.603 1.00 0.00 C ATOM 27 C LYS X 2 -16.519 1.330 -12.092 1.00 0.00 C ATOM 28 O LYS X 2 -16.474 2.073 -11.112 1.00 0.00 O ATOM 29 CB LYS X 2 -18.581 0.067 -11.477 1.00 0.00 C ATOM 30 CG LYS X 2 -19.970 -0.426 -11.854 1.00 0.00 C ATOM 31 CD LYS X 2 -20.646 -1.120 -10.681 1.00 0.00 C ATOM 32 CE LYS X 2 -20.718 -0.208 -9.468 1.00 0.00 C ATOM 33 NZ LYS X 2 -21.535 1.007 -9.728 1.00 0.00 N ATOM 0 H LYS X 2 -17.323 -1.014 -13.502 1.00 0.00 H new ATOM 0 HA LYS X 2 -18.452 1.650 -12.933 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -17.977 -0.785 -11.164 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -18.664 0.732 -10.617 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -20.580 0.415 -12.183 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -19.898 -1.115 -12.695 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -21.652 -1.427 -10.968 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -20.096 -2.026 -10.426 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -21.143 -0.757 -8.627 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -19.710 0.089 -9.178 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -21.641 1.549 -8.847 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -21.062 1.597 -10.442 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -22.474 0.726 -10.077 1.00 0.00 H new ATOM 47 N LEU X 3 -15.435 0.965 -12.756 1.00 0.00 N ATOM 48 CA LEU X 3 -14.117 1.379 -12.316 1.00 0.00 C ATOM 49 C LEU X 3 -13.385 2.130 -13.417 1.00 0.00 C ATOM 50 O LEU X 3 -13.014 1.553 -14.440 1.00 0.00 O ATOM 51 CB LEU X 3 -13.299 0.163 -11.874 1.00 0.00 C ATOM 52 CG LEU X 3 -11.904 0.476 -11.328 1.00 0.00 C ATOM 53 CD1 LEU X 3 -11.998 1.380 -10.109 1.00 0.00 C ATOM 54 CD2 LEU X 3 -11.169 -0.808 -10.979 1.00 0.00 C ATOM 0 H LEU X 3 -15.443 0.387 -13.596 1.00 0.00 H new ATOM 0 HA LEU X 3 -14.240 2.052 -11.467 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -13.860 -0.372 -11.107 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -13.196 -0.513 -12.723 1.00 0.00 H new ATOM 0 HG LEU X 3 -11.342 0.998 -12.102 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -10.996 1.592 -9.735 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -12.487 2.314 -10.386 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -12.578 0.883 -9.331 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -10.179 -0.567 -10.592 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -11.731 -1.355 -10.222 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -11.069 -1.425 -11.872 1.00 0.00 H new ATOM 66 N LYS X 4 -13.198 3.422 -13.211 1.00 0.00 N ATOM 67 CA LYS X 4 -12.385 4.228 -14.113 1.00 0.00 C ATOM 68 C LYS X 4 -11.304 4.956 -13.321 1.00 0.00 C ATOM 69 O LYS X 4 -10.719 5.939 -13.779 1.00 0.00 O ATOM 70 CB LYS X 4 -13.254 5.217 -14.898 1.00 0.00 C ATOM 71 CG LYS X 4 -14.068 6.169 -14.035 1.00 0.00 C ATOM 72 CD LYS X 4 -14.923 7.085 -14.898 1.00 0.00 C ATOM 73 CE LYS X 4 -15.718 8.070 -14.061 1.00 0.00 C ATOM 74 NZ LYS X 4 -16.650 7.389 -13.122 1.00 0.00 N ATOM 0 H LYS X 4 -13.597 3.938 -12.427 1.00 0.00 H new ATOM 0 HA LYS X 4 -11.904 3.570 -14.837 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -12.611 5.803 -15.555 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -13.935 4.654 -15.537 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -14.706 5.599 -13.359 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -13.400 6.766 -13.415 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -14.284 7.631 -15.592 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -15.606 6.485 -15.499 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -15.031 8.700 -13.495 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -16.285 8.728 -14.719 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -17.288 8.091 -12.696 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -17.210 6.682 -13.640 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -16.105 6.917 -12.373 1.00 0.00 H new ATOM 88 N LEU X 5 -11.045 4.447 -12.128 1.00 0.00 N ATOM 89 CA LEU X 5 -10.023 4.994 -11.255 1.00 0.00 C ATOM 90 C LEU X 5 -8.886 3.998 -11.129 1.00 0.00 C ATOM 91 O LEU X 5 -9.106 2.839 -10.781 1.00 0.00 O ATOM 92 CB LEU X 5 -10.605 5.294 -9.870 1.00 0.00 C ATOM 93 CG LEU X 5 -11.722 6.335 -9.840 1.00 0.00 C ATOM 94 CD1 LEU X 5 -12.330 6.417 -8.452 1.00 0.00 C ATOM 95 CD2 LEU X 5 -11.195 7.697 -10.264 1.00 0.00 C ATOM 0 H LEU X 5 -11.538 3.643 -11.739 1.00 0.00 H new ATOM 0 HA LEU X 5 -9.651 5.925 -11.683 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -10.986 4.365 -9.446 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -9.798 5.633 -9.221 1.00 0.00 H new ATOM 0 HG LEU X 5 -12.496 6.029 -10.544 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -13.125 7.163 -8.446 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -12.742 5.446 -8.177 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -11.561 6.701 -7.734 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -12.005 8.425 -10.236 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -10.403 8.009 -9.583 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -10.798 7.634 -11.277 1.00 0.00 H new ATOM 107 N ALA X 6 -7.684 4.445 -11.430 1.00 0.00 N ATOM 108 CA ALA X 6 -6.515 3.590 -11.348 1.00 0.00 C ATOM 109 C ALA X 6 -5.598 4.035 -10.216 1.00 0.00 C ATOM 110 O ALA X 6 -4.765 4.928 -10.396 1.00 0.00 O ATOM 111 CB ALA X 6 -5.770 3.590 -12.672 1.00 0.00 C ATOM 0 H ALA X 6 -7.490 5.399 -11.735 1.00 0.00 H new ATOM 0 HA ALA X 6 -6.845 2.573 -11.135 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -4.895 2.945 -12.597 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -6.427 3.220 -13.459 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -5.453 4.605 -12.911 1.00 0.00 H new ATOM 117 N PRO X 7 -5.748 3.432 -9.027 1.00 0.00 N ATOM 118 CA PRO X 7 -4.946 3.764 -7.864 1.00 0.00 C ATOM 119 C PRO X 7 -3.744 2.835 -7.699 1.00 0.00 C ATOM 120 O PRO X 7 -3.286 2.589 -6.583 1.00 0.00 O ATOM 121 CB PRO X 7 -5.941 3.550 -6.732 1.00 0.00 C ATOM 122 CG PRO X 7 -6.810 2.420 -7.196 1.00 0.00 C ATOM 123 CD PRO X 7 -6.730 2.385 -8.706 1.00 0.00 C ATOM 0 HA PRO X 7 -4.516 4.764 -7.915 1.00 0.00 H new ATOM 0 HB2 PRO X 7 -5.433 3.302 -5.800 1.00 0.00 H new ATOM 0 HB3 PRO X 7 -6.528 4.450 -6.545 1.00 0.00 H new ATOM 0 HG2 PRO X 7 -6.472 1.475 -6.771 1.00 0.00 H new ATOM 0 HG3 PRO X 7 -7.839 2.567 -6.869 1.00 0.00 H new ATOM 0 HD2 PRO X 7 -6.407 1.409 -9.067 1.00 0.00 H new ATOM 0 HD3 PRO X 7 -7.698 2.590 -9.163 1.00 0.00 H new ATOM 131 N ALA X 8 -3.236 2.329 -8.818 1.00 0.00 N ATOM 132 CA ALA X 8 -2.137 1.366 -8.804 1.00 0.00 C ATOM 133 C ALA X 8 -0.909 1.928 -8.094 1.00 0.00 C ATOM 134 O ALA X 8 -0.351 1.295 -7.197 1.00 0.00 O ATOM 135 CB ALA X 8 -1.784 0.951 -10.225 1.00 0.00 C ATOM 0 H ALA X 8 -3.569 2.571 -9.751 1.00 0.00 H new ATOM 0 HA ALA X 8 -2.468 0.489 -8.248 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -0.964 0.233 -10.201 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -2.653 0.493 -10.697 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -1.482 1.829 -10.796 1.00 0.00 H new ATOM 141 N LYS X 9 -0.502 3.129 -8.484 1.00 0.00 N ATOM 142 CA LYS X 9 0.673 3.771 -7.903 1.00 0.00 C ATOM 143 C LYS X 9 0.314 4.540 -6.630 1.00 0.00 C ATOM 144 O LYS X 9 1.150 5.241 -6.060 1.00 0.00 O ATOM 145 CB LYS X 9 1.313 4.724 -8.920 1.00 0.00 C ATOM 146 CG LYS X 9 1.845 4.032 -10.166 1.00 0.00 C ATOM 147 CD LYS X 9 3.007 3.102 -9.850 1.00 0.00 C ATOM 148 CE LYS X 9 4.199 3.862 -9.285 1.00 0.00 C ATOM 149 NZ LYS X 9 5.340 2.962 -8.977 1.00 0.00 N ATOM 0 H LYS X 9 -0.969 3.681 -9.203 1.00 0.00 H new ATOM 0 HA LYS X 9 1.385 2.988 -7.641 1.00 0.00 H new ATOM 0 HB2 LYS X 9 0.576 5.470 -9.218 1.00 0.00 H new ATOM 0 HB3 LYS X 9 2.131 5.259 -8.437 1.00 0.00 H new ATOM 0 HG2 LYS X 9 1.042 3.463 -10.635 1.00 0.00 H new ATOM 0 HG3 LYS X 9 2.167 4.783 -10.888 1.00 0.00 H new ATOM 0 HD2 LYS X 9 2.684 2.347 -9.133 1.00 0.00 H new ATOM 0 HD3 LYS X 9 3.308 2.575 -10.755 1.00 0.00 H new ATOM 0 HE2 LYS X 9 4.518 4.619 -10.001 1.00 0.00 H new ATOM 0 HE3 LYS X 9 3.897 4.387 -8.379 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 6.130 3.521 -8.595 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 5.044 2.255 -8.274 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 5.646 2.480 -9.846 1.00 0.00 H new ATOM 163 N LEU X 10 -0.929 4.403 -6.184 1.00 0.00 N ATOM 164 CA LEU X 10 -1.398 5.127 -5.008 1.00 0.00 C ATOM 165 C LEU X 10 -1.611 4.180 -3.828 1.00 0.00 C ATOM 166 O LEU X 10 -1.201 4.471 -2.702 1.00 0.00 O ATOM 167 CB LEU X 10 -2.699 5.872 -5.327 1.00 0.00 C ATOM 168 CG LEU X 10 -3.274 6.711 -4.184 1.00 0.00 C ATOM 169 CD1 LEU X 10 -2.306 7.817 -3.792 1.00 0.00 C ATOM 170 CD2 LEU X 10 -4.626 7.287 -4.582 1.00 0.00 C ATOM 0 H LEU X 10 -1.628 3.800 -6.617 1.00 0.00 H new ATOM 0 HA LEU X 10 -0.632 5.851 -4.730 1.00 0.00 H new ATOM 0 HB2 LEU X 10 -2.523 6.526 -6.181 1.00 0.00 H new ATOM 0 HB3 LEU X 10 -3.449 5.143 -5.633 1.00 0.00 H new ATOM 0 HG LEU X 10 -3.418 6.067 -3.316 1.00 0.00 H new ATOM 0 HD11 LEU X 10 -2.733 8.403 -2.978 1.00 0.00 H new ATOM 0 HD12 LEU X 10 -1.363 7.377 -3.467 1.00 0.00 H new ATOM 0 HD13 LEU X 10 -2.127 8.465 -4.650 1.00 0.00 H new ATOM 0 HD21 LEU X 10 -5.024 7.882 -3.760 1.00 0.00 H new ATOM 0 HD22 LEU X 10 -4.508 7.918 -5.463 1.00 0.00 H new ATOM 0 HD23 LEU X 10 -5.315 6.474 -4.809 1.00 0.00 H new ATOM 182 N ALA X 11 -2.255 3.049 -4.093 1.00 0.00 N ATOM 183 CA ALA X 11 -2.578 2.087 -3.048 1.00 0.00 C ATOM 184 C ALA X 11 -1.376 1.218 -2.706 1.00 0.00 C ATOM 185 O ALA X 11 -1.165 0.857 -1.549 1.00 0.00 O ATOM 186 CB ALA X 11 -3.755 1.218 -3.472 1.00 0.00 C ATOM 0 H ALA X 11 -2.564 2.776 -5.026 1.00 0.00 H new ATOM 0 HA ALA X 11 -2.855 2.645 -2.154 1.00 0.00 H new ATOM 0 HB1 ALA X 11 -3.984 0.504 -2.681 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -4.625 1.848 -3.655 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -3.499 0.679 -4.384 1.00 0.00 H new ATOM 192 N LEU X 12 -0.576 0.901 -3.713 1.00 0.00 N ATOM 193 CA LEU X 12 0.572 0.023 -3.523 1.00 0.00 C ATOM 194 C LEU X 12 1.807 0.834 -3.124 1.00 0.00 C ATOM 195 O LEU X 12 2.883 0.691 -3.708 1.00 0.00 O ATOM 196 CB LEU X 12 0.830 -0.767 -4.809 1.00 0.00 C ATOM 197 CG LEU X 12 1.774 -1.964 -4.667 1.00 0.00 C ATOM 198 CD1 LEU X 12 1.183 -2.999 -3.723 1.00 0.00 C ATOM 199 CD2 LEU X 12 2.060 -2.580 -6.029 1.00 0.00 C ATOM 0 H LEU X 12 -0.699 1.237 -4.668 1.00 0.00 H new ATOM 0 HA LEU X 12 0.358 -0.678 -2.716 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -0.125 -1.123 -5.194 1.00 0.00 H new ATOM 0 HB3 LEU X 12 1.242 -0.088 -5.556 1.00 0.00 H new ATOM 0 HG LEU X 12 2.716 -1.614 -4.244 1.00 0.00 H new ATOM 0 HD11 LEU X 12 1.867 -3.843 -3.634 1.00 0.00 H new ATOM 0 HD12 LEU X 12 1.030 -2.551 -2.741 1.00 0.00 H new ATOM 0 HD13 LEU X 12 0.228 -3.347 -4.116 1.00 0.00 H new ATOM 0 HD21 LEU X 12 2.733 -3.430 -5.910 1.00 0.00 H new ATOM 0 HD22 LEU X 12 1.126 -2.917 -6.479 1.00 0.00 H new ATOM 0 HD23 LEU X 12 2.526 -1.836 -6.674 1.00 0.00 H new ATOM 211 N LEU X 13 1.647 1.677 -2.109 1.00 0.00 N ATOM 212 CA LEU X 13 2.727 2.554 -1.664 1.00 0.00 C ATOM 213 C LEU X 13 3.832 1.763 -0.971 1.00 0.00 C ATOM 214 O LEU X 13 4.991 2.175 -0.966 1.00 0.00 O ATOM 215 CB LEU X 13 2.207 3.647 -0.717 1.00 0.00 C ATOM 216 CG LEU X 13 1.777 3.184 0.686 1.00 0.00 C ATOM 217 CD1 LEU X 13 1.724 4.368 1.636 1.00 0.00 C ATOM 218 CD2 LEU X 13 0.422 2.493 0.647 1.00 0.00 C ATOM 0 H LEU X 13 0.781 1.772 -1.579 1.00 0.00 H new ATOM 0 HA LEU X 13 3.138 3.028 -2.555 1.00 0.00 H new ATOM 0 HB2 LEU X 13 2.986 4.402 -0.605 1.00 0.00 H new ATOM 0 HB3 LEU X 13 1.356 4.135 -1.192 1.00 0.00 H new ATOM 0 HG LEU X 13 2.516 2.467 1.043 1.00 0.00 H new ATOM 0 HD11 LEU X 13 1.419 4.027 2.625 1.00 0.00 H new ATOM 0 HD12 LEU X 13 2.710 4.828 1.699 1.00 0.00 H new ATOM 0 HD13 LEU X 13 1.005 5.099 1.266 1.00 0.00 H new ATOM 0 HD21 LEU X 13 0.145 2.177 1.653 1.00 0.00 H new ATOM 0 HD22 LEU X 13 -0.328 3.185 0.265 1.00 0.00 H new ATOM 0 HD23 LEU X 13 0.477 1.621 -0.005 1.00 0.00 H new ATOM 230 N TRP X 14 3.466 0.621 -0.400 1.00 0.00 N ATOM 231 CA TRP X 14 4.407 -0.202 0.352 1.00 0.00 C ATOM 232 C TRP X 14 5.597 -0.617 -0.503 1.00 0.00 C ATOM 233 O TRP X 14 6.742 -0.540 -0.062 1.00 0.00 O ATOM 234 CB TRP X 14 3.710 -1.445 0.899 1.00 0.00 C ATOM 235 CG TRP X 14 2.627 -1.128 1.880 1.00 0.00 C ATOM 236 CD1 TRP X 14 2.788 -0.652 3.146 1.00 0.00 C ATOM 237 CD2 TRP X 14 1.215 -1.272 1.680 1.00 0.00 C ATOM 238 NE1 TRP X 14 1.566 -0.484 3.746 1.00 0.00 N ATOM 239 CE2 TRP X 14 0.583 -0.857 2.867 1.00 0.00 C ATOM 240 CE3 TRP X 14 0.423 -1.709 0.616 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -0.802 -0.867 3.019 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -0.952 -1.714 0.765 1.00 0.00 C ATOM 243 CH2 TRP X 14 -1.552 -1.297 1.959 1.00 0.00 C ATOM 0 H TRP X 14 2.520 0.242 -0.444 1.00 0.00 H new ATOM 0 HA TRP X 14 4.777 0.401 1.181 1.00 0.00 H new ATOM 0 HB2 TRP X 14 3.286 -2.011 0.069 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.449 -2.087 1.378 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.739 -0.438 3.610 1.00 0.00 H new ATOM 0 HE1 TRP X 14 1.414 -0.138 4.693 1.00 0.00 H new ATOM 0 HE3 TRP X 14 0.877 -2.037 -0.307 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -1.266 -0.547 3.940 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -1.573 -2.045 -0.054 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -2.628 -1.315 2.045 1.00 0.00 H new ATOM 254 N LYS X 15 5.323 -1.027 -1.736 1.00 0.00 N ATOM 255 CA LYS X 15 6.372 -1.515 -2.624 1.00 0.00 C ATOM 256 C LYS X 15 7.265 -0.369 -3.086 1.00 0.00 C ATOM 257 O LYS X 15 8.421 -0.568 -3.450 1.00 0.00 O ATOM 258 CB LYS X 15 5.760 -2.233 -3.829 1.00 0.00 C ATOM 259 CG LYS X 15 4.793 -3.346 -3.449 1.00 0.00 C ATOM 260 CD LYS X 15 5.459 -4.438 -2.621 1.00 0.00 C ATOM 261 CE LYS X 15 4.445 -5.484 -2.187 1.00 0.00 C ATOM 262 NZ LYS X 15 5.066 -6.593 -1.415 1.00 0.00 N ATOM 0 H LYS X 15 4.388 -1.031 -2.143 1.00 0.00 H new ATOM 0 HA LYS X 15 6.986 -2.225 -2.070 1.00 0.00 H new ATOM 0 HB2 LYS X 15 5.237 -1.504 -4.448 1.00 0.00 H new ATOM 0 HB3 LYS X 15 6.562 -2.652 -4.438 1.00 0.00 H new ATOM 0 HG2 LYS X 15 3.961 -2.924 -2.886 1.00 0.00 H new ATOM 0 HG3 LYS X 15 4.375 -3.785 -4.355 1.00 0.00 H new ATOM 0 HD2 LYS X 15 6.249 -4.911 -3.204 1.00 0.00 H new ATOM 0 HD3 LYS X 15 5.931 -3.997 -1.743 1.00 0.00 H new ATOM 0 HE2 LYS X 15 3.675 -5.009 -1.579 1.00 0.00 H new ATOM 0 HE3 LYS X 15 3.949 -5.892 -3.068 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 4.333 -7.279 -1.143 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 5.782 -7.066 -2.002 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 5.517 -6.210 -0.560 1.00 0.00 H new ATOM 276 N ALA X 16 6.727 0.837 -3.052 1.00 0.00 N ATOM 277 CA ALA X 16 7.481 2.006 -3.458 1.00 0.00 C ATOM 278 C ALA X 16 8.358 2.516 -2.320 1.00 0.00 C ATOM 279 O ALA X 16 9.528 2.833 -2.522 1.00 0.00 O ATOM 280 CB ALA X 16 6.538 3.099 -3.936 1.00 0.00 C ATOM 0 H ALA X 16 5.773 1.031 -2.748 1.00 0.00 H new ATOM 0 HA ALA X 16 8.135 1.721 -4.282 1.00 0.00 H new ATOM 0 HB1 ALA X 16 7.116 3.972 -4.238 1.00 0.00 H new ATOM 0 HB2 ALA X 16 5.960 2.735 -4.785 1.00 0.00 H new ATOM 0 HB3 ALA X 16 5.861 3.375 -3.128 1.00 0.00 H new ATOM 286 N LEU X 17 7.794 2.564 -1.122 1.00 0.00 N ATOM 287 CA LEU X 17 8.482 3.142 0.025 1.00 0.00 C ATOM 288 C LEU X 17 9.456 2.153 0.667 1.00 0.00 C ATOM 289 O LEU X 17 10.639 2.454 0.829 1.00 0.00 O ATOM 290 CB LEU X 17 7.463 3.609 1.069 1.00 0.00 C ATOM 291 CG LEU X 17 6.446 4.646 0.576 1.00 0.00 C ATOM 292 CD1 LEU X 17 5.487 5.018 1.694 1.00 0.00 C ATOM 293 CD2 LEU X 17 7.153 5.884 0.045 1.00 0.00 C ATOM 0 H LEU X 17 6.860 2.209 -0.918 1.00 0.00 H new ATOM 0 HA LEU X 17 9.059 3.993 -0.337 1.00 0.00 H new ATOM 0 HB2 LEU X 17 6.920 2.739 1.437 1.00 0.00 H new ATOM 0 HB3 LEU X 17 8.003 4.029 1.917 1.00 0.00 H new ATOM 0 HG LEU X 17 5.874 4.205 -0.240 1.00 0.00 H new ATOM 0 HD11 LEU X 17 4.771 5.755 1.329 1.00 0.00 H new ATOM 0 HD12 LEU X 17 4.954 4.128 2.027 1.00 0.00 H new ATOM 0 HD13 LEU X 17 6.047 5.439 2.529 1.00 0.00 H new ATOM 0 HD21 LEU X 17 6.413 6.606 -0.299 1.00 0.00 H new ATOM 0 HD22 LEU X 17 7.752 6.329 0.839 1.00 0.00 H new ATOM 0 HD23 LEU X 17 7.801 5.605 -0.786 1.00 0.00 H new ATOM 305 N ALA X 18 8.959 0.970 1.014 1.00 0.00 N ATOM 306 CA ALA X 18 9.741 0.001 1.782 1.00 0.00 C ATOM 307 C ALA X 18 10.957 -0.491 1.004 1.00 0.00 C ATOM 308 O ALA X 18 12.037 -0.669 1.569 1.00 0.00 O ATOM 309 CB ALA X 18 8.872 -1.175 2.195 1.00 0.00 C ATOM 0 H ALA X 18 8.018 0.657 0.776 1.00 0.00 H new ATOM 0 HA ALA X 18 10.103 0.509 2.676 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.469 -1.886 2.765 1.00 0.00 H new ATOM 0 HB2 ALA X 18 8.046 -0.819 2.811 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.476 -1.665 1.305 1.00 0.00 H new ATOM 315 N LEU X 19 10.785 -0.688 -0.295 1.00 0.00 N ATOM 316 CA LEU X 19 11.860 -1.202 -1.132 1.00 0.00 C ATOM 317 C LEU X 19 12.922 -0.136 -1.380 1.00 0.00 C ATOM 318 O LEU X 19 13.998 -0.433 -1.887 1.00 0.00 O ATOM 319 CB LEU X 19 11.315 -1.736 -2.463 1.00 0.00 C ATOM 320 CG LEU X 19 10.679 -3.133 -2.411 1.00 0.00 C ATOM 321 CD1 LEU X 19 11.666 -4.144 -1.850 1.00 0.00 C ATOM 322 CD2 LEU X 19 9.398 -3.129 -1.586 1.00 0.00 C ATOM 0 H LEU X 19 9.914 -0.500 -0.791 1.00 0.00 H new ATOM 0 HA LEU X 19 12.327 -2.029 -0.597 1.00 0.00 H new ATOM 0 HB2 LEU X 19 10.572 -1.033 -2.838 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.130 -1.755 -3.187 1.00 0.00 H new ATOM 0 HG LEU X 19 10.420 -3.420 -3.430 1.00 0.00 H new ATOM 0 HD11 LEU X 19 11.200 -5.129 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU X 19 12.551 -4.180 -2.486 1.00 0.00 H new ATOM 0 HD13 LEU X 19 11.956 -3.849 -0.842 1.00 0.00 H new ATOM 0 HD21 LEU X 19 8.973 -4.133 -1.569 1.00 0.00 H new ATOM 0 HD22 LEU X 19 9.622 -2.813 -0.567 1.00 0.00 H new ATOM 0 HD23 LEU X 19 8.681 -2.439 -2.031 1.00 0.00 H new ATOM 334 N LYS X 20 12.619 1.107 -1.024 1.00 0.00 N ATOM 335 CA LYS X 20 13.612 2.174 -1.100 1.00 0.00 C ATOM 336 C LYS X 20 14.248 2.400 0.261 1.00 0.00 C ATOM 337 O LYS X 20 15.408 2.795 0.357 1.00 0.00 O ATOM 338 CB LYS X 20 12.999 3.473 -1.629 1.00 0.00 C ATOM 339 CG LYS X 20 12.625 3.401 -3.101 1.00 0.00 C ATOM 340 CD LYS X 20 13.801 2.936 -3.950 1.00 0.00 C ATOM 341 CE LYS X 20 13.447 2.881 -5.427 1.00 0.00 C ATOM 342 NZ LYS X 20 13.210 4.233 -5.992 1.00 0.00 N ATOM 0 H LYS X 20 11.703 1.400 -0.683 1.00 0.00 H new ATOM 0 HA LYS X 20 14.385 1.863 -1.803 1.00 0.00 H new ATOM 0 HB2 LYS X 20 12.110 3.712 -1.046 1.00 0.00 H new ATOM 0 HB3 LYS X 20 13.707 4.289 -1.480 1.00 0.00 H new ATOM 0 HG2 LYS X 20 11.786 2.717 -3.232 1.00 0.00 H new ATOM 0 HG3 LYS X 20 12.293 4.382 -3.442 1.00 0.00 H new ATOM 0 HD2 LYS X 20 14.644 3.611 -3.804 1.00 0.00 H new ATOM 0 HD3 LYS X 20 14.122 1.949 -3.617 1.00 0.00 H new ATOM 0 HE2 LYS X 20 14.254 2.395 -5.975 1.00 0.00 H new ATOM 0 HE3 LYS X 20 12.555 2.269 -5.564 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 13.122 4.167 -7.026 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 12.333 4.626 -5.595 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 14.008 4.855 -5.751 1.00 0.00 H new ATOM 356 N LEU X 21 13.485 2.138 1.312 1.00 0.00 N ATOM 357 CA LEU X 21 14.001 2.220 2.669 1.00 0.00 C ATOM 358 C LEU X 21 15.070 1.156 2.889 1.00 0.00 C ATOM 359 O LEU X 21 16.226 1.468 3.176 1.00 0.00 O ATOM 360 CB LEU X 21 12.869 2.047 3.686 1.00 0.00 C ATOM 361 CG LEU X 21 11.802 3.145 3.678 1.00 0.00 C ATOM 362 CD1 LEU X 21 10.684 2.799 4.649 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.416 4.491 4.037 1.00 0.00 C ATOM 0 H LEU X 21 12.504 1.866 1.250 1.00 0.00 H new ATOM 0 HA LEU X 21 14.447 3.205 2.811 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.382 1.090 3.502 1.00 0.00 H new ATOM 0 HB3 LEU X 21 13.305 1.996 4.684 1.00 0.00 H new ATOM 0 HG LEU X 21 11.385 3.214 2.673 1.00 0.00 H new ATOM 0 HD11 LEU X 21 9.932 3.588 4.634 1.00 0.00 H new ATOM 0 HD12 LEU X 21 10.226 1.855 4.355 1.00 0.00 H new ATOM 0 HD13 LEU X 21 11.092 2.706 5.655 1.00 0.00 H new ATOM 0 HD21 LEU X 21 11.642 5.258 4.026 1.00 0.00 H new ATOM 0 HD22 LEU X 21 12.858 4.436 5.032 1.00 0.00 H new ATOM 0 HD23 LEU X 21 13.188 4.744 3.311 1.00 0.00 H new ATOM 375 N LYS X 22 14.689 -0.099 2.723 1.00 0.00 N ATOM 376 CA LYS X 22 15.620 -1.196 2.928 1.00 0.00 C ATOM 377 C LYS X 22 16.451 -1.444 1.677 1.00 0.00 C ATOM 378 O LYS X 22 17.496 -2.085 1.736 1.00 0.00 O ATOM 379 CB LYS X 22 14.875 -2.471 3.316 1.00 0.00 C ATOM 380 CG LYS X 22 14.045 -2.335 4.580 1.00 0.00 C ATOM 381 CD LYS X 22 13.503 -3.682 5.019 1.00 0.00 C ATOM 382 CE LYS X 22 12.576 -3.545 6.211 1.00 0.00 C ATOM 383 NZ LYS X 22 12.146 -4.868 6.724 1.00 0.00 N ATOM 0 H LYS X 22 13.748 -0.383 2.449 1.00 0.00 H new ATOM 0 HA LYS X 22 16.289 -0.917 3.742 1.00 0.00 H new ATOM 0 HB2 LYS X 22 14.222 -2.764 2.494 1.00 0.00 H new ATOM 0 HB3 LYS X 22 15.597 -3.276 3.452 1.00 0.00 H new ATOM 0 HG2 LYS X 22 14.655 -1.907 5.376 1.00 0.00 H new ATOM 0 HG3 LYS X 22 13.219 -1.646 4.405 1.00 0.00 H new ATOM 0 HD2 LYS X 22 12.967 -4.147 4.192 1.00 0.00 H new ATOM 0 HD3 LYS X 22 14.331 -4.343 5.275 1.00 0.00 H new ATOM 0 HE2 LYS X 22 13.081 -2.994 7.004 1.00 0.00 H new ATOM 0 HE3 LYS X 22 11.700 -2.963 5.926 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 11.513 -4.736 7.539 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 11.642 -5.384 5.975 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 12.981 -5.414 7.019 1.00 0.00 H new ATOM 397 N LYS X 23 15.969 -0.920 0.550 1.00 0.00 N ATOM 398 CA LYS X 23 16.649 -1.054 -0.742 1.00 0.00 C ATOM 399 C LYS X 23 16.692 -2.511 -1.200 1.00 0.00 C ATOM 400 O LYS X 23 17.486 -2.872 -2.070 1.00 0.00 O ATOM 401 CB LYS X 23 18.060 -0.460 -0.674 1.00 0.00 C ATOM 402 CG LYS X 23 18.066 1.052 -0.541 1.00 0.00 C ATOM 403 CD LYS X 23 19.451 1.593 -0.219 1.00 0.00 C ATOM 404 CE LYS X 23 19.886 1.223 1.192 1.00 0.00 C ATOM 405 NZ LYS X 23 18.938 1.735 2.219 1.00 0.00 N ATOM 0 H LYS X 23 15.098 -0.391 0.505 1.00 0.00 H new ATOM 0 HA LYS X 23 16.076 -0.494 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS X 23 18.590 -0.895 0.173 1.00 0.00 H new ATOM 0 HB3 LYS X 23 18.610 -0.742 -1.572 1.00 0.00 H new ATOM 0 HG2 LYS X 23 17.710 1.498 -1.469 1.00 0.00 H new ATOM 0 HG3 LYS X 23 17.370 1.349 0.243 1.00 0.00 H new ATOM 0 HD2 LYS X 23 20.171 1.200 -0.937 1.00 0.00 H new ATOM 0 HD3 LYS X 23 19.452 2.678 -0.328 1.00 0.00 H new ATOM 0 HE2 LYS X 23 19.961 0.139 1.276 1.00 0.00 H new ATOM 0 HE3 LYS X 23 20.880 1.627 1.383 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 19.403 1.738 3.149 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 18.649 2.703 1.973 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 18.099 1.122 2.253 1.00 0.00 H new ATOM 419 N ALA X 24 15.808 -3.321 -0.619 1.00 0.00 N ATOM 420 CA ALA X 24 15.700 -4.743 -0.936 1.00 0.00 C ATOM 421 C ALA X 24 17.014 -5.467 -0.671 1.00 0.00 C ATOM 422 O ALA X 24 17.299 -5.762 0.508 1.00 0.00 O ATOM 423 CB ALA X 24 15.245 -4.945 -2.377 1.00 0.00 C ATOM 424 OXT ALA X 24 17.755 -5.746 -1.635 1.00 0.00 O ATOM 0 H ALA X 24 15.144 -3.007 0.088 1.00 0.00 H new ATOM 0 HA ALA X 24 14.945 -5.176 -0.280 1.00 0.00 H new ATOM 0 HB1 ALA X 24 15.172 -6.012 -2.589 1.00 0.00 H new ATOM 0 HB2 ALA X 24 14.270 -4.479 -2.519 1.00 0.00 H new ATOM 0 HB3 ALA X 24 15.967 -4.489 -3.054 1.00 0.00 H new TER 430 ALA X 24