USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 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+ -171:sc= 0 (180deg=-0.15) USER MOD Single : X 1 LYS NZ :NH3+ 128:sc= -0.0411 (180deg=-0.398) USER MOD Single : X 2 LYS NZ :NH3+ 175:sc=-0.00257 (180deg=-0.052) USER MOD Single : X 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ -169:sc=-0.00736 (180deg=-0.116) USER MOD Single : X 15 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.187) USER MOD Single : X 20 LYS NZ :NH3+ -153:sc= 1.25 (180deg=1.01) USER MOD Single : X 22 LYS NZ :NH3+ -113:sc= 0.211 (180deg=-0.152) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -6.029 28.691 -7.843 1.00 0.00 N ATOM 2 CA LYS X 1 -5.079 27.607 -7.510 1.00 0.00 C ATOM 3 C LYS X 1 -5.326 27.082 -6.102 1.00 0.00 C ATOM 4 O LYS X 1 -5.080 27.776 -5.113 1.00 0.00 O ATOM 5 CB LYS X 1 -3.635 28.099 -7.626 1.00 0.00 C ATOM 6 CG LYS X 1 -3.286 28.660 -8.994 1.00 0.00 C ATOM 7 CD LYS X 1 -1.810 29.014 -9.094 1.00 0.00 C ATOM 8 CE LYS X 1 -1.511 29.789 -10.365 1.00 0.00 C ATOM 9 NZ LYS X 1 -2.197 31.110 -10.377 1.00 0.00 N ATOM 0 H1 LYS X 1 -5.945 28.928 -8.852 1.00 0.00 H new ATOM 0 H2 LYS X 1 -6.999 28.376 -7.641 1.00 0.00 H new ATOM 0 H3 LYS X 1 -5.811 29.531 -7.270 1.00 0.00 H new ATOM 0 HA LYS X 1 -5.238 26.797 -8.222 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -3.462 28.868 -6.873 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -2.960 27.273 -7.399 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -3.538 27.930 -9.763 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -3.888 29.548 -9.188 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -1.517 29.607 -8.227 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -1.213 28.102 -9.073 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -0.435 29.937 -10.457 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -1.828 29.206 -11.230 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -1.505 31.859 -10.581 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -2.935 31.112 -11.110 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -2.632 31.284 -9.448 1.00 0.00 H new ATOM 25 N LYS X 2 -5.813 25.855 -6.017 1.00 0.00 N ATOM 26 CA LYS X 2 -6.026 25.200 -4.740 1.00 0.00 C ATOM 27 C LYS X 2 -5.856 23.694 -4.903 1.00 0.00 C ATOM 28 O LYS X 2 -6.742 23.005 -5.415 1.00 0.00 O ATOM 29 CB LYS X 2 -7.407 25.546 -4.177 1.00 0.00 C ATOM 30 CG LYS X 2 -7.704 24.880 -2.844 1.00 0.00 C ATOM 31 CD LYS X 2 -8.970 25.425 -2.197 1.00 0.00 C ATOM 32 CE LYS X 2 -10.181 25.325 -3.117 1.00 0.00 C ATOM 33 NZ LYS X 2 -10.420 23.936 -3.588 1.00 0.00 N ATOM 0 H LYS X 2 -6.070 25.289 -6.826 1.00 0.00 H new ATOM 0 HA LYS X 2 -5.284 25.558 -4.026 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -7.481 26.627 -4.058 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -8.169 25.251 -4.899 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -7.808 23.805 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -6.861 25.029 -2.170 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -9.170 24.876 -1.277 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -8.813 26.467 -1.919 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -11.065 25.685 -2.590 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -10.035 25.978 -3.978 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -11.301 23.903 -4.141 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -9.625 23.630 -4.185 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -10.502 23.301 -2.769 1.00 0.00 H new ATOM 47 N LEU X 3 -4.698 23.202 -4.486 1.00 0.00 N ATOM 48 CA LEU X 3 -4.343 21.805 -4.657 1.00 0.00 C ATOM 49 C LEU X 3 -4.971 20.942 -3.576 1.00 0.00 C ATOM 50 O LEU X 3 -4.768 21.165 -2.381 1.00 0.00 O ATOM 51 CB LEU X 3 -2.822 21.633 -4.641 1.00 0.00 C ATOM 52 CG LEU X 3 -2.075 22.328 -5.780 1.00 0.00 C ATOM 53 CD1 LEU X 3 -0.577 22.127 -5.627 1.00 0.00 C ATOM 54 CD2 LEU X 3 -2.549 21.808 -7.128 1.00 0.00 C ATOM 0 H LEU X 3 -3.982 23.760 -4.021 1.00 0.00 H new ATOM 0 HA LEU X 3 -4.729 21.481 -5.623 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -2.440 22.012 -3.693 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -2.593 20.568 -4.674 1.00 0.00 H new ATOM 0 HG LEU X 3 -2.289 23.396 -5.733 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -0.057 22.627 -6.444 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -0.249 22.548 -4.677 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -0.349 21.061 -5.650 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -2.005 22.315 -7.925 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -2.366 20.735 -7.189 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -3.616 22.000 -7.237 1.00 0.00 H new ATOM 66 N LYS X 4 -5.724 19.955 -4.012 1.00 0.00 N ATOM 67 CA LYS X 4 -6.343 18.995 -3.109 1.00 0.00 C ATOM 68 C LYS X 4 -5.558 17.685 -3.127 1.00 0.00 C ATOM 69 O LYS X 4 -6.051 16.640 -2.705 1.00 0.00 O ATOM 70 CB LYS X 4 -7.795 18.745 -3.521 1.00 0.00 C ATOM 71 CG LYS X 4 -7.937 18.139 -4.909 1.00 0.00 C ATOM 72 CD LYS X 4 -9.389 17.870 -5.261 1.00 0.00 C ATOM 73 CE LYS X 4 -9.505 17.161 -6.598 1.00 0.00 C ATOM 74 NZ LYS X 4 -10.918 16.880 -6.964 1.00 0.00 N ATOM 0 H LYS X 4 -5.927 19.791 -4.998 1.00 0.00 H new ATOM 0 HA LYS X 4 -6.332 19.401 -2.098 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -8.261 18.080 -2.794 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -8.341 19.688 -3.487 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -7.503 18.814 -5.647 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -7.372 17.208 -4.959 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -9.848 17.261 -4.482 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -9.938 18.811 -5.296 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -9.046 17.774 -7.373 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -8.948 16.225 -6.560 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -10.949 16.395 -7.884 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -11.350 16.273 -6.238 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -11.445 17.774 -7.026 1.00 0.00 H new ATOM 88 N LEU X 5 -4.331 17.759 -3.626 1.00 0.00 N ATOM 89 CA LEU X 5 -3.488 16.584 -3.782 1.00 0.00 C ATOM 90 C LEU X 5 -3.015 16.062 -2.433 1.00 0.00 C ATOM 91 O LEU X 5 -2.174 16.676 -1.773 1.00 0.00 O ATOM 92 CB LEU X 5 -2.283 16.911 -4.667 1.00 0.00 C ATOM 93 CG LEU X 5 -2.619 17.326 -6.100 1.00 0.00 C ATOM 94 CD1 LEU X 5 -1.355 17.713 -6.851 1.00 0.00 C ATOM 95 CD2 LEU X 5 -3.345 16.202 -6.823 1.00 0.00 C ATOM 0 H LEU X 5 -3.896 18.629 -3.932 1.00 0.00 H new ATOM 0 HA LEU X 5 -4.083 15.805 -4.259 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -1.715 17.714 -4.197 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -1.631 16.038 -4.702 1.00 0.00 H new ATOM 0 HG LEU X 5 -3.278 18.194 -6.063 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -1.612 18.006 -7.869 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -0.872 18.548 -6.344 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -0.674 16.863 -6.879 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -3.577 16.514 -7.841 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -2.709 15.317 -6.851 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -4.270 15.968 -6.296 1.00 0.00 H new ATOM 107 N ALA X 6 -3.578 14.932 -2.032 1.00 0.00 N ATOM 108 CA ALA X 6 -3.176 14.260 -0.804 1.00 0.00 C ATOM 109 C ALA X 6 -2.650 12.856 -1.110 1.00 0.00 C ATOM 110 O ALA X 6 -3.366 11.863 -0.950 1.00 0.00 O ATOM 111 CB ALA X 6 -4.345 14.200 0.171 1.00 0.00 C ATOM 0 H ALA X 6 -4.321 14.457 -2.544 1.00 0.00 H new ATOM 0 HA ALA X 6 -2.371 14.830 -0.340 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -4.031 13.695 1.085 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -4.672 15.212 0.410 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -5.169 13.650 -0.283 1.00 0.00 H new ATOM 117 N PRO X 7 -1.383 12.759 -1.554 1.00 0.00 N ATOM 118 CA PRO X 7 -0.776 11.484 -1.952 1.00 0.00 C ATOM 119 C PRO X 7 -0.668 10.492 -0.798 1.00 0.00 C ATOM 120 O PRO X 7 -0.739 9.281 -1.002 1.00 0.00 O ATOM 121 CB PRO X 7 0.618 11.882 -2.449 1.00 0.00 C ATOM 122 CG PRO X 7 0.892 13.203 -1.811 1.00 0.00 C ATOM 123 CD PRO X 7 -0.441 13.885 -1.697 1.00 0.00 C ATOM 0 HA PRO X 7 -1.380 10.974 -2.702 1.00 0.00 H new ATOM 0 HB2 PRO X 7 1.365 11.142 -2.162 1.00 0.00 H new ATOM 0 HB3 PRO X 7 0.643 11.956 -3.536 1.00 0.00 H new ATOM 0 HG2 PRO X 7 1.352 13.076 -0.831 1.00 0.00 H new ATOM 0 HG3 PRO X 7 1.583 13.793 -2.413 1.00 0.00 H new ATOM 0 HD2 PRO X 7 -0.479 14.554 -0.837 1.00 0.00 H new ATOM 0 HD3 PRO X 7 -0.663 14.486 -2.579 1.00 0.00 H new ATOM 131 N ALA X 8 -0.530 11.001 0.420 1.00 0.00 N ATOM 132 CA ALA X 8 -0.364 10.148 1.590 1.00 0.00 C ATOM 133 C ALA X 8 -1.666 9.430 1.937 1.00 0.00 C ATOM 134 O ALA X 8 -1.673 8.479 2.715 1.00 0.00 O ATOM 135 CB ALA X 8 0.129 10.964 2.779 1.00 0.00 C ATOM 0 H ALA X 8 -0.530 12.001 0.623 1.00 0.00 H new ATOM 0 HA ALA X 8 0.384 9.392 1.352 1.00 0.00 H new ATOM 0 HB1 ALA X 8 0.247 10.311 3.644 1.00 0.00 H new ATOM 0 HB2 ALA X 8 1.088 11.420 2.535 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -0.596 11.745 3.010 1.00 0.00 H new ATOM 141 N LYS X 9 -2.761 9.880 1.344 1.00 0.00 N ATOM 142 CA LYS X 9 -4.066 9.294 1.619 1.00 0.00 C ATOM 143 C LYS X 9 -4.452 8.262 0.561 1.00 0.00 C ATOM 144 O LYS X 9 -5.430 7.532 0.730 1.00 0.00 O ATOM 145 CB LYS X 9 -5.131 10.394 1.682 1.00 0.00 C ATOM 146 CG LYS X 9 -4.957 11.353 2.850 1.00 0.00 C ATOM 147 CD LYS X 9 -5.203 10.661 4.183 1.00 0.00 C ATOM 148 CE LYS X 9 -5.019 11.614 5.354 1.00 0.00 C ATOM 149 NZ LYS X 9 -3.610 12.070 5.488 1.00 0.00 N ATOM 0 H LYS X 9 -2.774 10.647 0.671 1.00 0.00 H new ATOM 0 HA LYS X 9 -4.007 8.785 2.581 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -5.109 10.962 0.752 1.00 0.00 H new ATOM 0 HB3 LYS X 9 -6.115 9.930 1.749 1.00 0.00 H new ATOM 0 HG2 LYS X 9 -3.949 11.767 2.835 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -5.647 12.190 2.741 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -6.214 10.254 4.201 1.00 0.00 H new ATOM 0 HD3 LYS X 9 -4.519 9.819 4.288 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -5.669 12.479 5.222 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -5.329 11.120 6.275 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 -3.489 12.562 6.396 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -2.974 11.248 5.453 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 -3.380 12.719 4.709 1.00 0.00 H new ATOM 163 N LEU X 10 -3.685 8.191 -0.521 1.00 0.00 N ATOM 164 CA LEU X 10 -4.058 7.341 -1.648 1.00 0.00 C ATOM 165 C LEU X 10 -2.890 6.495 -2.151 1.00 0.00 C ATOM 166 O LEU X 10 -3.060 5.313 -2.450 1.00 0.00 O ATOM 167 CB LEU X 10 -4.596 8.193 -2.803 1.00 0.00 C ATOM 168 CG LEU X 10 -5.865 8.993 -2.503 1.00 0.00 C ATOM 169 CD1 LEU X 10 -6.224 9.874 -3.690 1.00 0.00 C ATOM 170 CD2 LEU X 10 -7.018 8.060 -2.159 1.00 0.00 C ATOM 0 H LEU X 10 -2.812 8.704 -0.643 1.00 0.00 H new ATOM 0 HA LEU X 10 -4.833 6.664 -1.288 1.00 0.00 H new ATOM 0 HB2 LEU X 10 -3.815 8.888 -3.112 1.00 0.00 H new ATOM 0 HB3 LEU X 10 -4.794 7.538 -3.652 1.00 0.00 H new ATOM 0 HG LEU X 10 -5.677 9.633 -1.641 1.00 0.00 H new ATOM 0 HD11 LEU X 10 -7.129 10.438 -3.464 1.00 0.00 H new ATOM 0 HD12 LEU X 10 -5.406 10.566 -3.890 1.00 0.00 H new ATOM 0 HD13 LEU X 10 -6.395 9.250 -4.567 1.00 0.00 H new ATOM 0 HD21 LEU X 10 -7.911 8.648 -1.949 1.00 0.00 H new ATOM 0 HD22 LEU X 10 -7.211 7.395 -3.000 1.00 0.00 H new ATOM 0 HD23 LEU X 10 -6.758 7.469 -1.281 1.00 0.00 H new ATOM 182 N ALA X 11 -1.708 7.094 -2.232 1.00 0.00 N ATOM 183 CA ALA X 11 -0.579 6.469 -2.913 1.00 0.00 C ATOM 184 C ALA X 11 0.381 5.769 -1.954 1.00 0.00 C ATOM 185 O ALA X 11 1.441 5.298 -2.371 1.00 0.00 O ATOM 186 CB ALA X 11 0.166 7.505 -3.735 1.00 0.00 C ATOM 0 H ALA X 11 -1.506 8.012 -1.835 1.00 0.00 H new ATOM 0 HA ALA X 11 -0.988 5.698 -3.567 1.00 0.00 H new ATOM 0 HB1 ALA X 11 1.008 7.032 -4.241 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -0.508 7.934 -4.476 1.00 0.00 H new ATOM 0 HB3 ALA X 11 0.534 8.294 -3.079 1.00 0.00 H new ATOM 192 N LEU X 12 0.026 5.689 -0.680 1.00 0.00 N ATOM 193 CA LEU X 12 0.859 4.974 0.285 1.00 0.00 C ATOM 194 C LEU X 12 0.612 3.474 0.192 1.00 0.00 C ATOM 195 O LEU X 12 0.027 2.867 1.087 1.00 0.00 O ATOM 196 CB LEU X 12 0.633 5.471 1.717 1.00 0.00 C ATOM 197 CG LEU X 12 1.212 6.855 2.023 1.00 0.00 C ATOM 198 CD1 LEU X 12 1.098 7.161 3.506 1.00 0.00 C ATOM 199 CD2 LEU X 12 2.663 6.939 1.569 1.00 0.00 C ATOM 0 H LEU X 12 -0.821 6.103 -0.291 1.00 0.00 H new ATOM 0 HA LEU X 12 1.900 5.177 0.033 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -0.439 5.491 1.913 1.00 0.00 H new ATOM 0 HB3 LEU X 12 1.070 4.750 2.408 1.00 0.00 H new ATOM 0 HG LEU X 12 0.637 7.600 1.472 1.00 0.00 H new ATOM 0 HD11 LEU X 12 1.514 8.148 3.707 1.00 0.00 H new ATOM 0 HD12 LEU X 12 0.049 7.142 3.802 1.00 0.00 H new ATOM 0 HD13 LEU X 12 1.649 6.412 4.075 1.00 0.00 H new ATOM 0 HD21 LEU X 12 3.058 7.930 1.794 1.00 0.00 H new ATOM 0 HD22 LEU X 12 3.252 6.186 2.092 1.00 0.00 H new ATOM 0 HD23 LEU X 12 2.719 6.762 0.495 1.00 0.00 H new ATOM 211 N LEU X 13 1.062 2.892 -0.911 1.00 0.00 N ATOM 212 CA LEU X 13 0.897 1.466 -1.155 1.00 0.00 C ATOM 213 C LEU X 13 2.102 0.689 -0.636 1.00 0.00 C ATOM 214 O LEU X 13 2.140 -0.539 -0.714 1.00 0.00 O ATOM 215 CB LEU X 13 0.708 1.208 -2.652 1.00 0.00 C ATOM 216 CG LEU X 13 -0.484 1.922 -3.294 1.00 0.00 C ATOM 217 CD1 LEU X 13 -0.513 1.664 -4.791 1.00 0.00 C ATOM 218 CD2 LEU X 13 -1.785 1.468 -2.651 1.00 0.00 C ATOM 0 H LEU X 13 1.548 3.390 -1.657 1.00 0.00 H new ATOM 0 HA LEU X 13 0.011 1.124 -0.621 1.00 0.00 H new ATOM 0 HB2 LEU X 13 1.616 1.511 -3.174 1.00 0.00 H new ATOM 0 HB3 LEU X 13 0.594 0.135 -2.807 1.00 0.00 H new ATOM 0 HG LEU X 13 -0.374 2.994 -3.130 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -1.366 2.179 -5.232 1.00 0.00 H new ATOM 0 HD12 LEU X 13 0.407 2.035 -5.242 1.00 0.00 H new ATOM 0 HD13 LEU X 13 -0.601 0.593 -4.974 1.00 0.00 H new ATOM 0 HD21 LEU X 13 -2.622 1.985 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU X 13 -1.902 0.393 -2.786 1.00 0.00 H new ATOM 0 HD23 LEU X 13 -1.765 1.700 -1.586 1.00 0.00 H new ATOM 230 N TRP X 14 3.091 1.430 -0.126 1.00 0.00 N ATOM 231 CA TRP X 14 4.312 0.864 0.472 1.00 0.00 C ATOM 232 C TRP X 14 5.250 0.259 -0.576 1.00 0.00 C ATOM 233 O TRP X 14 6.450 0.125 -0.333 1.00 0.00 O ATOM 234 CB TRP X 14 3.978 -0.165 1.553 1.00 0.00 C ATOM 235 CG TRP X 14 3.270 0.433 2.732 1.00 0.00 C ATOM 236 CD1 TRP X 14 3.801 1.284 3.658 1.00 0.00 C ATOM 237 CD2 TRP X 14 1.903 0.231 3.111 1.00 0.00 C ATOM 238 NE1 TRP X 14 2.847 1.622 4.588 1.00 0.00 N ATOM 239 CE2 TRP X 14 1.677 0.988 4.273 1.00 0.00 C ATOM 240 CE3 TRP X 14 0.849 -0.519 2.579 1.00 0.00 C ATOM 241 CZ2 TRP X 14 0.438 1.025 4.911 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -0.379 -0.483 3.216 1.00 0.00 C ATOM 243 CH2 TRP X 14 -0.572 0.280 4.371 1.00 0.00 C ATOM 0 H TRP X 14 3.070 2.450 -0.115 1.00 0.00 H new ATOM 0 HA TRP X 14 4.841 1.695 0.939 1.00 0.00 H new ATOM 0 HB2 TRP X 14 3.355 -0.948 1.121 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.899 -0.640 1.892 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.821 1.639 3.660 1.00 0.00 H new ATOM 0 HE1 TRP X 14 2.989 2.244 5.384 1.00 0.00 H new ATOM 0 HE3 TRP X 14 0.991 -1.114 1.689 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 0.282 1.620 5.799 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -1.202 -1.054 2.814 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -1.541 0.281 4.847 1.00 0.00 H new ATOM 254 N LYS X 15 4.708 -0.108 -1.730 1.00 0.00 N ATOM 255 CA LYS X 15 5.521 -0.571 -2.845 1.00 0.00 C ATOM 256 C LYS X 15 6.507 0.514 -3.254 1.00 0.00 C ATOM 257 O LYS X 15 6.176 1.702 -3.206 1.00 0.00 O ATOM 258 CB LYS X 15 4.628 -0.959 -4.022 1.00 0.00 C ATOM 259 CG LYS X 15 3.807 -2.211 -3.764 1.00 0.00 C ATOM 260 CD LYS X 15 2.841 -2.502 -4.902 1.00 0.00 C ATOM 261 CE LYS X 15 2.142 -3.842 -4.712 1.00 0.00 C ATOM 262 NZ LYS X 15 1.474 -3.938 -3.388 1.00 0.00 N ATOM 0 H LYS X 15 3.706 -0.094 -1.918 1.00 0.00 H new ATOM 0 HA LYS X 15 6.083 -1.452 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS X 15 3.955 -0.131 -4.247 1.00 0.00 H new ATOM 0 HB3 LYS X 15 5.249 -1.115 -4.904 1.00 0.00 H new ATOM 0 HG2 LYS X 15 4.475 -3.062 -3.629 1.00 0.00 H new ATOM 0 HG3 LYS X 15 3.249 -2.094 -2.835 1.00 0.00 H new ATOM 0 HD2 LYS X 15 2.097 -1.708 -4.961 1.00 0.00 H new ATOM 0 HD3 LYS X 15 3.382 -2.504 -5.848 1.00 0.00 H new ATOM 0 HE2 LYS X 15 1.404 -3.981 -5.502 1.00 0.00 H new ATOM 0 HE3 LYS X 15 2.869 -4.648 -4.810 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 0.860 -4.777 -3.369 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 2.193 -4.019 -2.641 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 0.901 -3.086 -3.226 1.00 0.00 H new ATOM 276 N ALA X 16 7.717 0.091 -3.629 1.00 0.00 N ATOM 277 CA ALA X 16 8.834 0.998 -3.928 1.00 0.00 C ATOM 278 C ALA X 16 9.371 1.648 -2.656 1.00 0.00 C ATOM 279 O ALA X 16 10.573 1.627 -2.402 1.00 0.00 O ATOM 280 CB ALA X 16 8.441 2.060 -4.947 1.00 0.00 C ATOM 0 H ALA X 16 7.953 -0.896 -3.735 1.00 0.00 H new ATOM 0 HA ALA X 16 9.629 0.395 -4.367 1.00 0.00 H new ATOM 0 HB1 ALA X 16 9.293 2.711 -5.141 1.00 0.00 H new ATOM 0 HB2 ALA X 16 8.134 1.578 -5.875 1.00 0.00 H new ATOM 0 HB3 ALA X 16 7.614 2.652 -4.555 1.00 0.00 H new ATOM 286 N LEU X 17 8.468 2.208 -1.856 1.00 0.00 N ATOM 287 CA LEU X 17 8.826 2.871 -0.609 1.00 0.00 C ATOM 288 C LEU X 17 9.563 1.918 0.327 1.00 0.00 C ATOM 289 O LEU X 17 10.743 2.112 0.616 1.00 0.00 O ATOM 290 CB LEU X 17 7.567 3.412 0.079 1.00 0.00 C ATOM 291 CG LEU X 17 7.799 4.101 1.425 1.00 0.00 C ATOM 292 CD1 LEU X 17 8.642 5.352 1.252 1.00 0.00 C ATOM 293 CD2 LEU X 17 6.470 4.438 2.079 1.00 0.00 C ATOM 0 H LEU X 17 7.468 2.214 -2.055 1.00 0.00 H new ATOM 0 HA LEU X 17 9.492 3.701 -0.845 1.00 0.00 H new ATOM 0 HB2 LEU X 17 7.082 4.120 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU X 17 6.872 2.586 0.228 1.00 0.00 H new ATOM 0 HG LEU X 17 8.342 3.415 2.074 1.00 0.00 H new ATOM 0 HD11 LEU X 17 8.794 5.825 2.222 1.00 0.00 H new ATOM 0 HD12 LEU X 17 9.608 5.084 0.824 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.130 6.046 0.586 1.00 0.00 H new ATOM 0 HD21 LEU X 17 6.649 4.928 3.036 1.00 0.00 H new ATOM 0 HD22 LEU X 17 5.904 5.106 1.430 1.00 0.00 H new ATOM 0 HD23 LEU X 17 5.902 3.522 2.241 1.00 0.00 H new ATOM 305 N ALA X 18 8.878 0.866 0.763 1.00 0.00 N ATOM 306 CA ALA X 18 9.446 -0.086 1.716 1.00 0.00 C ATOM 307 C ALA X 18 10.633 -0.827 1.111 1.00 0.00 C ATOM 308 O ALA X 18 11.472 -1.370 1.828 1.00 0.00 O ATOM 309 CB ALA X 18 8.382 -1.073 2.180 1.00 0.00 C ATOM 0 H ALA X 18 7.925 0.649 0.471 1.00 0.00 H new ATOM 0 HA ALA X 18 9.804 0.474 2.580 1.00 0.00 H new ATOM 0 HB1 ALA X 18 8.821 -1.775 2.889 1.00 0.00 H new ATOM 0 HB2 ALA X 18 7.569 -0.531 2.662 1.00 0.00 H new ATOM 0 HB3 ALA X 18 7.994 -1.620 1.321 1.00 0.00 H new ATOM 315 N LEU X 19 10.697 -0.840 -0.214 1.00 0.00 N ATOM 316 CA LEU X 19 11.810 -1.459 -0.912 1.00 0.00 C ATOM 317 C LEU X 19 13.054 -0.588 -0.798 1.00 0.00 C ATOM 318 O LEU X 19 14.108 -1.052 -0.374 1.00 0.00 O ATOM 319 CB LEU X 19 11.470 -1.710 -2.389 1.00 0.00 C ATOM 320 CG LEU X 19 10.550 -2.904 -2.669 1.00 0.00 C ATOM 321 CD1 LEU X 19 11.110 -4.170 -2.034 1.00 0.00 C ATOM 322 CD2 LEU X 19 9.129 -2.639 -2.187 1.00 0.00 C ATOM 0 H LEU X 19 9.991 -0.429 -0.824 1.00 0.00 H new ATOM 0 HA LEU X 19 12.007 -2.423 -0.443 1.00 0.00 H new ATOM 0 HB2 LEU X 19 11.001 -0.812 -2.792 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.401 -1.857 -2.937 1.00 0.00 H new ATOM 0 HG LEU X 19 10.508 -3.047 -3.749 1.00 0.00 H new ATOM 0 HD11 LEU X 19 10.444 -5.007 -2.243 1.00 0.00 H new ATOM 0 HD12 LEU X 19 12.096 -4.379 -2.448 1.00 0.00 H new ATOM 0 HD13 LEU X 19 11.191 -4.031 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU X 19 8.504 -3.506 -2.402 1.00 0.00 H new ATOM 0 HD22 LEU X 19 9.138 -2.455 -1.113 1.00 0.00 H new ATOM 0 HD23 LEU X 19 8.727 -1.766 -2.701 1.00 0.00 H new ATOM 334 N LYS X 20 12.922 0.686 -1.144 1.00 0.00 N ATOM 335 CA LYS X 20 14.045 1.613 -1.081 1.00 0.00 C ATOM 336 C LYS X 20 14.410 1.953 0.358 1.00 0.00 C ATOM 337 O LYS X 20 15.530 2.378 0.634 1.00 0.00 O ATOM 338 CB LYS X 20 13.748 2.884 -1.873 1.00 0.00 C ATOM 339 CG LYS X 20 13.865 2.686 -3.372 1.00 0.00 C ATOM 340 CD LYS X 20 15.267 2.238 -3.759 1.00 0.00 C ATOM 341 CE LYS X 20 15.385 1.992 -5.253 1.00 0.00 C ATOM 342 NZ LYS X 20 14.484 0.903 -5.708 1.00 0.00 N ATOM 0 H LYS X 20 12.049 1.101 -1.471 1.00 0.00 H new ATOM 0 HA LYS X 20 14.903 1.116 -1.534 1.00 0.00 H new ATOM 0 HB2 LYS X 20 12.742 3.228 -1.634 1.00 0.00 H new ATOM 0 HB3 LYS X 20 14.436 3.670 -1.561 1.00 0.00 H new ATOM 0 HG2 LYS X 20 13.139 1.943 -3.701 1.00 0.00 H new ATOM 0 HG3 LYS X 20 13.623 3.617 -3.885 1.00 0.00 H new ATOM 0 HD2 LYS X 20 15.988 2.997 -3.457 1.00 0.00 H new ATOM 0 HD3 LYS X 20 15.520 1.326 -3.219 1.00 0.00 H new ATOM 0 HE2 LYS X 20 15.147 2.909 -5.792 1.00 0.00 H new ATOM 0 HE3 LYS X 20 16.416 1.737 -5.499 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 14.882 0.456 -6.558 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 14.390 0.192 -4.955 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 13.548 1.297 -5.930 1.00 0.00 H new ATOM 356 N LEU X 21 13.474 1.751 1.275 1.00 0.00 N ATOM 357 CA LEU X 21 13.763 1.907 2.694 1.00 0.00 C ATOM 358 C LEU X 21 14.663 0.771 3.172 1.00 0.00 C ATOM 359 O LEU X 21 15.319 0.873 4.209 1.00 0.00 O ATOM 360 CB LEU X 21 12.467 1.948 3.509 1.00 0.00 C ATOM 361 CG LEU X 21 11.587 3.172 3.253 1.00 0.00 C ATOM 362 CD1 LEU X 21 10.306 3.095 4.063 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.349 4.450 3.569 1.00 0.00 C ATOM 0 H LEU X 21 12.513 1.480 1.064 1.00 0.00 H new ATOM 0 HA LEU X 21 14.285 2.853 2.842 1.00 0.00 H new ATOM 0 HB2 LEU X 21 11.889 1.050 3.291 1.00 0.00 H new ATOM 0 HB3 LEU X 21 12.720 1.915 4.569 1.00 0.00 H new ATOM 0 HG LEU X 21 11.317 3.185 2.197 1.00 0.00 H new ATOM 0 HD11 LEU X 21 9.696 3.976 3.864 1.00 0.00 H new ATOM 0 HD12 LEU X 21 9.751 2.200 3.783 1.00 0.00 H new ATOM 0 HD13 LEU X 21 10.549 3.054 5.125 1.00 0.00 H new ATOM 0 HD21 LEU X 21 11.708 5.312 3.381 1.00 0.00 H new ATOM 0 HD22 LEU X 21 12.651 4.444 4.616 1.00 0.00 H new ATOM 0 HD23 LEU X 21 13.234 4.512 2.936 1.00 0.00 H new ATOM 375 N LYS X 22 14.684 -0.315 2.401 1.00 0.00 N ATOM 376 CA LYS X 22 15.614 -1.414 2.636 1.00 0.00 C ATOM 377 C LYS X 22 16.767 -1.322 1.645 1.00 0.00 C ATOM 378 O LYS X 22 17.636 -2.190 1.597 1.00 0.00 O ATOM 379 CB LYS X 22 14.914 -2.768 2.488 1.00 0.00 C ATOM 380 CG LYS X 22 13.783 -2.982 3.476 1.00 0.00 C ATOM 381 CD LYS X 22 13.111 -4.331 3.258 1.00 0.00 C ATOM 382 CE LYS X 22 11.952 -4.547 4.219 1.00 0.00 C ATOM 383 NZ LYS X 22 10.859 -3.560 4.014 1.00 0.00 N ATOM 0 H LYS X 22 14.063 -0.456 1.604 1.00 0.00 H new ATOM 0 HA LYS X 22 15.993 -1.335 3.655 1.00 0.00 H new ATOM 0 HB2 LYS X 22 14.521 -2.855 1.475 1.00 0.00 H new ATOM 0 HB3 LYS X 22 15.649 -3.563 2.614 1.00 0.00 H new ATOM 0 HG2 LYS X 22 14.170 -2.925 4.494 1.00 0.00 H new ATOM 0 HG3 LYS X 22 13.047 -2.185 3.370 1.00 0.00 H new ATOM 0 HD2 LYS X 22 12.749 -4.395 2.232 1.00 0.00 H new ATOM 0 HD3 LYS X 22 13.844 -5.127 3.388 1.00 0.00 H new ATOM 0 HE2 LYS X 22 11.558 -5.555 4.089 1.00 0.00 H new ATOM 0 HE3 LYS X 22 12.315 -4.477 5.244 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 10.794 -2.937 4.844 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 11.061 -2.990 3.168 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 9.957 -4.062 3.886 1.00 0.00 H new ATOM 397 N LYS X 23 16.742 -0.244 0.861 1.00 0.00 N ATOM 398 CA LYS X 23 17.724 0.014 -0.191 1.00 0.00 C ATOM 399 C LYS X 23 17.712 -1.104 -1.242 1.00 0.00 C ATOM 400 O LYS X 23 18.758 -1.595 -1.675 1.00 0.00 O ATOM 401 CB LYS X 23 19.126 0.206 0.402 1.00 0.00 C ATOM 402 CG LYS X 23 20.139 0.747 -0.597 1.00 0.00 C ATOM 403 CD LYS X 23 21.488 1.030 0.047 1.00 0.00 C ATOM 404 CE LYS X 23 22.055 -0.192 0.751 1.00 0.00 C ATOM 405 NZ LYS X 23 23.466 0.022 1.177 1.00 0.00 N ATOM 0 H LYS X 23 16.031 0.483 0.940 1.00 0.00 H new ATOM 0 HA LYS X 23 17.445 0.941 -0.692 1.00 0.00 H new ATOM 0 HB2 LYS X 23 19.063 0.889 1.249 1.00 0.00 H new ATOM 0 HB3 LYS X 23 19.483 -0.749 0.788 1.00 0.00 H new ATOM 0 HG2 LYS X 23 20.268 0.028 -1.406 1.00 0.00 H new ATOM 0 HG3 LYS X 23 19.752 1.663 -1.044 1.00 0.00 H new ATOM 0 HD2 LYS X 23 22.190 1.366 -0.716 1.00 0.00 H new ATOM 0 HD3 LYS X 23 21.383 1.844 0.764 1.00 0.00 H new ATOM 0 HE2 LYS X 23 21.443 -0.426 1.622 1.00 0.00 H new ATOM 0 HE3 LYS X 23 22.003 -1.053 0.084 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 23.818 -0.833 1.653 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 24.054 0.221 0.343 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 23.512 0.828 1.833 1.00 0.00 H new ATOM 419 N ALA X 24 16.515 -1.503 -1.642 1.00 0.00 N ATOM 420 CA ALA X 24 16.347 -2.483 -2.702 1.00 0.00 C ATOM 421 C ALA X 24 16.109 -1.785 -4.035 1.00 0.00 C ATOM 422 O ALA X 24 14.982 -1.301 -4.266 1.00 0.00 O ATOM 423 CB ALA X 24 15.198 -3.427 -2.384 1.00 0.00 C ATOM 424 OXT ALA X 24 17.057 -1.704 -4.842 1.00 0.00 O ATOM 0 H ALA X 24 15.640 -1.160 -1.245 1.00 0.00 H new ATOM 0 HA ALA X 24 17.262 -3.071 -2.775 1.00 0.00 H new ATOM 0 HB1 ALA X 24 15.089 -4.153 -3.190 1.00 0.00 H new ATOM 0 HB2 ALA X 24 15.405 -3.950 -1.450 1.00 0.00 H new ATOM 0 HB3 ALA X 24 14.275 -2.856 -2.283 1.00 0.00 H new TER 430 ALA X 24