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+ 150:sc= -0.0294 (180deg=-0.258) USER MOD Single : X 1 LYS NZ :NH3+ -161:sc= -0.0577 (180deg=-0.409) 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+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ 160:sc= -0.115 (180deg=-0.511) USER MOD Single : X 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0331) USER MOD Single : X 22 LYS NZ :NH3+ -168:sc=-0.00725 (180deg=-0.141) USER MOD Single : X 23 LYS NZ :NH3+ 157:sc= -0.0593 (180deg=-0.437) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 14.878 -9.839 -6.474 1.00 0.00 N ATOM 2 CA LYS X 1 13.965 -10.309 -5.405 1.00 0.00 C ATOM 3 C LYS X 1 14.315 -9.652 -4.077 1.00 0.00 C ATOM 4 O LYS X 1 15.323 -8.956 -3.978 1.00 0.00 O ATOM 5 CB LYS X 1 14.042 -11.834 -5.275 1.00 0.00 C ATOM 6 CG LYS X 1 15.463 -12.358 -5.159 1.00 0.00 C ATOM 7 CD LYS X 1 15.494 -13.868 -5.011 1.00 0.00 C ATOM 8 CE LYS X 1 16.908 -14.410 -5.142 1.00 0.00 C ATOM 9 NZ LYS X 1 17.451 -14.207 -6.512 1.00 0.00 N ATOM 0 H1 LYS X 1 14.995 -10.589 -7.185 1.00 0.00 H new ATOM 0 H2 LYS X 1 14.477 -8.993 -6.926 1.00 0.00 H new ATOM 0 H3 LYS X 1 15.804 -9.605 -6.062 1.00 0.00 H new ATOM 0 HA LYS X 1 12.946 -10.029 -5.673 1.00 0.00 H new ATOM 0 HB2 LYS X 1 13.475 -12.146 -4.398 1.00 0.00 H new ATOM 0 HB3 LYS X 1 13.564 -12.290 -6.142 1.00 0.00 H new ATOM 0 HG2 LYS X 1 16.031 -12.067 -6.042 1.00 0.00 H new ATOM 0 HG3 LYS X 1 15.952 -11.898 -4.300 1.00 0.00 H new ATOM 0 HD2 LYS X 1 15.084 -14.148 -4.041 1.00 0.00 H new ATOM 0 HD3 LYS X 1 14.857 -14.322 -5.770 1.00 0.00 H new ATOM 0 HE2 LYS X 1 17.555 -13.916 -4.417 1.00 0.00 H new ATOM 0 HE3 LYS X 1 16.914 -15.473 -4.902 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 18.254 -14.849 -6.666 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 16.709 -14.407 -7.213 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 17.770 -13.223 -6.617 1.00 0.00 H new ATOM 25 N LYS X 2 13.462 -9.864 -3.071 1.00 0.00 N ATOM 26 CA LYS X 2 13.694 -9.367 -1.711 1.00 0.00 C ATOM 27 C LYS X 2 13.991 -7.871 -1.693 1.00 0.00 C ATOM 28 O LYS X 2 14.882 -7.411 -0.979 1.00 0.00 O ATOM 29 CB LYS X 2 14.836 -10.133 -1.038 1.00 0.00 C ATOM 30 CG LYS X 2 14.533 -11.602 -0.798 1.00 0.00 C ATOM 31 CD LYS X 2 15.598 -12.245 0.083 1.00 0.00 C ATOM 32 CE LYS X 2 16.959 -12.274 -0.599 1.00 0.00 C ATOM 33 NZ LYS X 2 18.040 -12.647 0.352 1.00 0.00 N ATOM 0 H LYS X 2 12.591 -10.385 -3.176 1.00 0.00 H new ATOM 0 HA LYS X 2 12.774 -9.533 -1.151 1.00 0.00 H new ATOM 0 HB2 LYS X 2 15.729 -10.053 -1.658 1.00 0.00 H new ATOM 0 HB3 LYS X 2 15.066 -9.659 -0.084 1.00 0.00 H new ATOM 0 HG2 LYS X 2 13.556 -11.702 -0.325 1.00 0.00 H new ATOM 0 HG3 LYS X 2 14.481 -12.126 -1.752 1.00 0.00 H new ATOM 0 HD2 LYS X 2 15.674 -11.695 1.021 1.00 0.00 H new ATOM 0 HD3 LYS X 2 15.296 -13.262 0.334 1.00 0.00 H new ATOM 0 HE2 LYS X 2 16.938 -12.986 -1.424 1.00 0.00 H new ATOM 0 HE3 LYS X 2 17.173 -11.295 -1.028 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 18.953 -12.657 -0.146 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 18.076 -11.954 1.126 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 17.848 -13.592 0.742 1.00 0.00 H new ATOM 47 N LEU X 3 13.254 -7.120 -2.496 1.00 0.00 N ATOM 48 CA LEU X 3 13.392 -5.673 -2.517 1.00 0.00 C ATOM 49 C LEU X 3 12.046 -5.023 -2.809 1.00 0.00 C ATOM 50 O LEU X 3 11.315 -4.646 -1.895 1.00 0.00 O ATOM 51 CB LEU X 3 14.430 -5.245 -3.560 1.00 0.00 C ATOM 52 CG LEU X 3 14.698 -3.738 -3.639 1.00 0.00 C ATOM 53 CD1 LEU X 3 15.288 -3.226 -2.334 1.00 0.00 C ATOM 54 CD2 LEU X 3 15.620 -3.420 -4.804 1.00 0.00 C ATOM 0 H LEU X 3 12.555 -7.488 -3.141 1.00 0.00 H new ATOM 0 HA LEU X 3 13.736 -5.343 -1.537 1.00 0.00 H new ATOM 0 HB2 LEU X 3 15.369 -5.753 -3.343 1.00 0.00 H new ATOM 0 HB3 LEU X 3 14.100 -5.590 -4.540 1.00 0.00 H new ATOM 0 HG LEU X 3 13.747 -3.231 -3.805 1.00 0.00 H new ATOM 0 HD11 LEU X 3 15.470 -2.154 -2.413 1.00 0.00 H new ATOM 0 HD12 LEU X 3 14.589 -3.416 -1.519 1.00 0.00 H new ATOM 0 HD13 LEU X 3 16.228 -3.740 -2.133 1.00 0.00 H new ATOM 0 HD21 LEU X 3 15.799 -2.345 -4.844 1.00 0.00 H new ATOM 0 HD22 LEU X 3 16.568 -3.941 -4.670 1.00 0.00 H new ATOM 0 HD23 LEU X 3 15.156 -3.745 -5.735 1.00 0.00 H new ATOM 66 N LYS X 4 11.704 -4.936 -4.081 1.00 0.00 N ATOM 67 CA LYS X 4 10.451 -4.323 -4.484 1.00 0.00 C ATOM 68 C LYS X 4 9.358 -5.377 -4.588 1.00 0.00 C ATOM 69 O LYS X 4 8.197 -5.118 -4.269 1.00 0.00 O ATOM 70 CB LYS X 4 10.627 -3.574 -5.807 1.00 0.00 C ATOM 71 CG LYS X 4 11.156 -4.436 -6.944 1.00 0.00 C ATOM 72 CD LYS X 4 11.553 -3.596 -8.146 1.00 0.00 C ATOM 73 CE LYS X 4 12.724 -2.682 -7.819 1.00 0.00 C ATOM 74 NZ LYS X 4 13.113 -1.834 -8.977 1.00 0.00 N ATOM 0 H LYS X 4 12.275 -5.281 -4.852 1.00 0.00 H new ATOM 0 HA LYS X 4 10.150 -3.600 -3.726 1.00 0.00 H new ATOM 0 HB2 LYS X 4 9.667 -3.151 -6.103 1.00 0.00 H new ATOM 0 HB3 LYS X 4 11.309 -2.739 -5.651 1.00 0.00 H new ATOM 0 HG2 LYS X 4 12.018 -5.007 -6.598 1.00 0.00 H new ATOM 0 HG3 LYS X 4 10.394 -5.157 -7.239 1.00 0.00 H new ATOM 0 HD2 LYS X 4 11.820 -4.249 -8.977 1.00 0.00 H new ATOM 0 HD3 LYS X 4 10.702 -2.998 -8.471 1.00 0.00 H new ATOM 0 HE2 LYS X 4 12.461 -2.044 -6.975 1.00 0.00 H new ATOM 0 HE3 LYS X 4 13.578 -3.284 -7.509 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 13.914 -1.227 -8.709 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 13.390 -2.441 -9.775 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 12.307 -1.239 -9.258 1.00 0.00 H new ATOM 88 N LEU X 5 9.742 -6.580 -4.998 1.00 0.00 N ATOM 89 CA LEU X 5 8.804 -7.688 -5.096 1.00 0.00 C ATOM 90 C LEU X 5 8.363 -8.122 -3.703 1.00 0.00 C ATOM 91 O LEU X 5 7.275 -8.656 -3.524 1.00 0.00 O ATOM 92 CB LEU X 5 9.445 -8.862 -5.846 1.00 0.00 C ATOM 93 CG LEU X 5 8.525 -10.059 -6.102 1.00 0.00 C ATOM 94 CD1 LEU X 5 7.352 -9.652 -6.980 1.00 0.00 C ATOM 95 CD2 LEU X 5 9.301 -11.199 -6.742 1.00 0.00 C ATOM 0 H LEU X 5 10.698 -6.812 -5.268 1.00 0.00 H new ATOM 0 HA LEU X 5 7.927 -7.360 -5.654 1.00 0.00 H new ATOM 0 HB2 LEU X 5 9.816 -8.499 -6.804 1.00 0.00 H new ATOM 0 HB3 LEU X 5 10.310 -9.205 -5.278 1.00 0.00 H new ATOM 0 HG LEU X 5 8.134 -10.404 -5.145 1.00 0.00 H new ATOM 0 HD11 LEU X 5 6.709 -10.515 -7.151 1.00 0.00 H new ATOM 0 HD12 LEU X 5 6.781 -8.867 -6.484 1.00 0.00 H new ATOM 0 HD13 LEU X 5 7.724 -9.281 -7.935 1.00 0.00 H new ATOM 0 HD21 LEU X 5 8.632 -12.041 -6.917 1.00 0.00 H new ATOM 0 HD22 LEU X 5 9.721 -10.866 -7.691 1.00 0.00 H new ATOM 0 HD23 LEU X 5 10.108 -11.508 -6.077 1.00 0.00 H new ATOM 107 N ALA X 6 9.204 -7.846 -2.712 1.00 0.00 N ATOM 108 CA ALA X 6 8.908 -8.202 -1.329 1.00 0.00 C ATOM 109 C ALA X 6 7.776 -7.340 -0.774 1.00 0.00 C ATOM 110 O ALA X 6 7.194 -7.648 0.267 1.00 0.00 O ATOM 111 CB ALA X 6 10.156 -8.061 -0.468 1.00 0.00 C ATOM 0 H ALA X 6 10.099 -7.375 -2.842 1.00 0.00 H new ATOM 0 HA ALA X 6 8.583 -9.242 -1.307 1.00 0.00 H new ATOM 0 HB1 ALA X 6 9.920 -8.330 0.562 1.00 0.00 H new ATOM 0 HB2 ALA X 6 10.936 -8.722 -0.846 1.00 0.00 H new ATOM 0 HB3 ALA X 6 10.507 -7.030 -0.502 1.00 0.00 H new ATOM 117 N LEU X 7 7.456 -6.271 -1.489 1.00 0.00 N ATOM 118 CA LEU X 7 6.424 -5.344 -1.062 1.00 0.00 C ATOM 119 C LEU X 7 5.246 -5.393 -2.026 1.00 0.00 C ATOM 120 O LEU X 7 4.101 -5.152 -1.645 1.00 0.00 O ATOM 121 CB LEU X 7 6.987 -3.922 -0.984 1.00 0.00 C ATOM 122 CG LEU X 7 6.027 -2.871 -0.425 1.00 0.00 C ATOM 123 CD1 LEU X 7 5.662 -3.189 1.016 1.00 0.00 C ATOM 124 CD2 LEU X 7 6.642 -1.485 -0.526 1.00 0.00 C ATOM 0 H LEU X 7 7.901 -6.025 -2.373 1.00 0.00 H new ATOM 0 HA LEU X 7 6.079 -5.636 -0.070 1.00 0.00 H new ATOM 0 HB2 LEU X 7 7.884 -3.937 -0.365 1.00 0.00 H new ATOM 0 HB3 LEU X 7 7.294 -3.615 -1.984 1.00 0.00 H new ATOM 0 HG LEU X 7 5.114 -2.889 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU X 7 4.978 -2.429 1.394 1.00 0.00 H new ATOM 0 HD12 LEU X 7 5.180 -4.166 1.062 1.00 0.00 H new ATOM 0 HD13 LEU X 7 6.565 -3.201 1.626 1.00 0.00 H new ATOM 0 HD21 LEU X 7 5.947 -0.748 -0.124 1.00 0.00 H new ATOM 0 HD22 LEU X 7 7.570 -1.456 0.044 1.00 0.00 H new ATOM 0 HD23 LEU X 7 6.851 -1.255 -1.571 1.00 0.00 H new ATOM 136 N ALA X 8 5.535 -5.737 -3.276 1.00 0.00 N ATOM 137 CA ALA X 8 4.511 -5.844 -4.308 1.00 0.00 C ATOM 138 C ALA X 8 3.658 -7.094 -4.112 1.00 0.00 C ATOM 139 O ALA X 8 2.729 -7.345 -4.874 1.00 0.00 O ATOM 140 CB ALA X 8 5.152 -5.847 -5.688 1.00 0.00 C ATOM 0 H ALA X 8 6.479 -5.948 -3.601 1.00 0.00 H new ATOM 0 HA ALA X 8 3.856 -4.977 -4.226 1.00 0.00 H new ATOM 0 HB1 ALA X 8 4.376 -5.927 -6.449 1.00 0.00 H new ATOM 0 HB2 ALA X 8 5.708 -4.921 -5.833 1.00 0.00 H new ATOM 0 HB3 ALA X 8 5.832 -6.695 -5.772 1.00 0.00 H new ATOM 146 N LYS X 9 3.983 -7.874 -3.088 1.00 0.00 N ATOM 147 CA LYS X 9 3.202 -9.057 -2.750 1.00 0.00 C ATOM 148 C LYS X 9 2.380 -8.772 -1.504 1.00 0.00 C ATOM 149 O LYS X 9 1.670 -9.633 -0.989 1.00 0.00 O ATOM 150 CB LYS X 9 4.102 -10.276 -2.509 1.00 0.00 C ATOM 151 CG LYS X 9 5.014 -10.633 -3.676 1.00 0.00 C ATOM 152 CD LYS X 9 4.244 -10.889 -4.963 1.00 0.00 C ATOM 153 CE LYS X 9 3.259 -12.039 -4.820 1.00 0.00 C ATOM 154 NZ LYS X 9 2.743 -12.486 -6.141 1.00 0.00 N ATOM 0 H LYS X 9 4.783 -7.708 -2.477 1.00 0.00 H new ATOM 0 HA LYS X 9 2.546 -9.288 -3.590 1.00 0.00 H new ATOM 0 HB2 LYS X 9 4.717 -10.088 -1.629 1.00 0.00 H new ATOM 0 HB3 LYS X 9 3.473 -11.136 -2.281 1.00 0.00 H new ATOM 0 HG2 LYS X 9 5.725 -9.823 -3.837 1.00 0.00 H new ATOM 0 HG3 LYS X 9 5.594 -11.520 -3.421 1.00 0.00 H new ATOM 0 HD2 LYS X 9 3.706 -9.985 -5.249 1.00 0.00 H new ATOM 0 HD3 LYS X 9 4.946 -11.111 -5.767 1.00 0.00 H new ATOM 0 HE2 LYS X 9 3.745 -12.875 -4.317 1.00 0.00 H new ATOM 0 HE3 LYS X 9 2.426 -11.729 -4.189 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 2.074 -13.271 -6.005 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 2.257 -11.695 -6.610 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 3.536 -12.805 -6.733 1.00 0.00 H new ATOM 168 N LEU X 10 2.511 -7.550 -1.015 1.00 0.00 N ATOM 169 CA LEU X 10 1.770 -7.098 0.146 1.00 0.00 C ATOM 170 C LEU X 10 0.875 -5.941 -0.263 1.00 0.00 C ATOM 171 O LEU X 10 -0.328 -5.961 -0.002 1.00 0.00 O ATOM 172 CB LEU X 10 2.735 -6.645 1.250 1.00 0.00 C ATOM 173 CG LEU X 10 3.704 -7.713 1.764 1.00 0.00 C ATOM 174 CD1 LEU X 10 4.680 -7.106 2.760 1.00 0.00 C ATOM 175 CD2 LEU X 10 2.938 -8.861 2.407 1.00 0.00 C ATOM 0 H LEU X 10 3.133 -6.846 -1.412 1.00 0.00 H new ATOM 0 HA LEU X 10 1.164 -7.918 0.532 1.00 0.00 H new ATOM 0 HB2 LEU X 10 3.317 -5.803 0.875 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.148 -6.278 2.092 1.00 0.00 H new ATOM 0 HG LEU X 10 4.268 -8.104 0.918 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.363 -7.877 3.117 1.00 0.00 H new ATOM 0 HD12 LEU X 10 5.250 -6.314 2.274 1.00 0.00 H new ATOM 0 HD13 LEU X 10 4.128 -6.691 3.604 1.00 0.00 H new ATOM 0 HD21 LEU X 10 3.642 -9.611 2.767 1.00 0.00 H new ATOM 0 HD22 LEU X 10 2.351 -8.483 3.244 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.272 -9.312 1.671 1.00 0.00 H new ATOM 187 N ALA X 11 1.475 -4.958 -0.935 1.00 0.00 N ATOM 188 CA ALA X 11 0.766 -3.756 -1.388 1.00 0.00 C ATOM 189 C ALA X 11 -0.138 -3.164 -0.296 1.00 0.00 C ATOM 190 O ALA X 11 -1.321 -2.909 -0.532 1.00 0.00 O ATOM 191 CB ALA X 11 -0.043 -4.073 -2.641 1.00 0.00 C ATOM 0 H ALA X 11 2.465 -4.970 -1.181 1.00 0.00 H new ATOM 0 HA ALA X 11 1.515 -3.000 -1.621 1.00 0.00 H new ATOM 0 HB1 ALA X 11 -0.567 -3.176 -2.972 1.00 0.00 H new ATOM 0 HB2 ALA X 11 0.627 -4.414 -3.430 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -0.768 -4.855 -2.418 1.00 0.00 H new ATOM 197 N PRO X 12 0.415 -2.896 0.904 1.00 0.00 N ATOM 198 CA PRO X 12 -0.393 -2.517 2.068 1.00 0.00 C ATOM 199 C PRO X 12 -1.065 -1.162 1.897 1.00 0.00 C ATOM 200 O PRO X 12 -2.202 -0.963 2.328 1.00 0.00 O ATOM 201 CB PRO X 12 0.621 -2.477 3.213 1.00 0.00 C ATOM 202 CG PRO X 12 1.935 -2.231 2.555 1.00 0.00 C ATOM 203 CD PRO X 12 1.859 -2.904 1.213 1.00 0.00 C ATOM 0 HA PRO X 12 -1.213 -3.216 2.235 1.00 0.00 H new ATOM 0 HB2 PRO X 12 0.382 -1.687 3.925 1.00 0.00 H new ATOM 0 HB3 PRO X 12 0.627 -3.415 3.768 1.00 0.00 H new ATOM 0 HG2 PRO X 12 2.123 -1.163 2.446 1.00 0.00 H new ATOM 0 HG3 PRO X 12 2.752 -2.639 3.150 1.00 0.00 H new ATOM 0 HD2 PRO X 12 2.433 -2.364 0.460 1.00 0.00 H new ATOM 0 HD3 PRO X 12 2.256 -3.919 1.250 1.00 0.00 H new ATOM 211 N LEU X 13 -0.361 -0.242 1.253 1.00 0.00 N ATOM 212 CA LEU X 13 -0.868 1.106 1.047 1.00 0.00 C ATOM 213 C LEU X 13 -2.150 1.083 0.226 1.00 0.00 C ATOM 214 O LEU X 13 -3.105 1.796 0.528 1.00 0.00 O ATOM 215 CB LEU X 13 0.185 1.961 0.336 1.00 0.00 C ATOM 216 CG LEU X 13 -0.250 3.390 -0.001 1.00 0.00 C ATOM 217 CD1 LEU X 13 -0.470 4.198 1.270 1.00 0.00 C ATOM 218 CD2 LEU X 13 0.785 4.062 -0.892 1.00 0.00 C ATOM 0 H LEU X 13 0.567 -0.406 0.863 1.00 0.00 H new ATOM 0 HA LEU X 13 -1.088 1.540 2.022 1.00 0.00 H new ATOM 0 HB2 LEU X 13 1.075 2.008 0.964 1.00 0.00 H new ATOM 0 HB3 LEU X 13 0.473 1.459 -0.588 1.00 0.00 H new ATOM 0 HG LEU X 13 -1.195 3.345 -0.543 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -0.779 5.210 1.009 1.00 0.00 H new ATOM 0 HD12 LEU X 13 -1.247 3.726 1.871 1.00 0.00 H new ATOM 0 HD13 LEU X 13 0.458 4.237 1.841 1.00 0.00 H new ATOM 0 HD21 LEU X 13 0.462 5.077 -1.123 1.00 0.00 H new ATOM 0 HD22 LEU X 13 1.744 4.095 -0.375 1.00 0.00 H new ATOM 0 HD23 LEU X 13 0.891 3.496 -1.817 1.00 0.00 H new ATOM 230 N TRP X 14 -2.181 0.226 -0.784 1.00 0.00 N ATOM 231 CA TRP X 14 -3.270 0.224 -1.744 1.00 0.00 C ATOM 232 C TRP X 14 -4.438 -0.630 -1.262 1.00 0.00 C ATOM 233 O TRP X 14 -5.585 -0.377 -1.632 1.00 0.00 O ATOM 234 CB TRP X 14 -2.760 -0.249 -3.105 1.00 0.00 C ATOM 235 CG TRP X 14 -1.657 0.619 -3.633 1.00 0.00 C ATOM 236 CD1 TRP X 14 -1.794 1.820 -4.265 1.00 0.00 C ATOM 237 CD2 TRP X 14 -0.248 0.357 -3.572 1.00 0.00 C ATOM 238 NE1 TRP X 14 -0.558 2.325 -4.591 1.00 0.00 N ATOM 239 CE2 TRP X 14 0.407 1.446 -4.176 1.00 0.00 C ATOM 240 CE3 TRP X 14 0.522 -0.687 -3.057 1.00 0.00 C ATOM 241 CZ2 TRP X 14 1.793 1.516 -4.285 1.00 0.00 C ATOM 242 CZ3 TRP X 14 1.898 -0.618 -3.165 1.00 0.00 C ATOM 243 CH2 TRP X 14 2.521 0.477 -3.776 1.00 0.00 C ATOM 0 H TRP X 14 -1.463 -0.477 -0.958 1.00 0.00 H new ATOM 0 HA TRP X 14 -3.643 1.243 -1.846 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -2.403 -1.275 -3.020 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -3.585 -0.257 -3.817 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -2.736 2.303 -4.478 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -0.387 3.212 -5.066 1.00 0.00 H new ATOM 0 HE3 TRP X 14 0.050 -1.535 -2.582 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.276 2.360 -4.755 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.503 -1.422 -2.772 1.00 0.00 H new ATOM 0 HH2 TRP X 14 3.598 0.501 -3.847 1.00 0.00 H new ATOM 254 N LYS X 15 -4.154 -1.616 -0.416 1.00 0.00 N ATOM 255 CA LYS X 15 -5.207 -2.447 0.159 1.00 0.00 C ATOM 256 C LYS X 15 -6.191 -1.594 0.950 1.00 0.00 C ATOM 257 O LYS X 15 -7.393 -1.843 0.938 1.00 0.00 O ATOM 258 CB LYS X 15 -4.630 -3.529 1.077 1.00 0.00 C ATOM 259 CG LYS X 15 -3.688 -4.495 0.380 1.00 0.00 C ATOM 260 CD LYS X 15 -3.299 -5.653 1.288 1.00 0.00 C ATOM 261 CE LYS X 15 -4.461 -6.616 1.496 1.00 0.00 C ATOM 262 NZ LYS X 15 -4.914 -7.220 0.214 1.00 0.00 N ATOM 0 H LYS X 15 -3.210 -1.858 -0.115 1.00 0.00 H new ATOM 0 HA LYS X 15 -5.724 -2.931 -0.670 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -4.098 -3.048 1.898 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -5.452 -4.094 1.517 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -4.164 -4.882 -0.521 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.791 -3.964 0.063 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -2.455 -6.189 0.854 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -2.969 -5.266 2.252 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -4.160 -7.406 2.184 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -5.292 -6.087 1.963 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -5.448 -8.091 0.410 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -5.524 -6.546 -0.291 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -4.087 -7.446 -0.375 1.00 0.00 H new ATOM 276 N ALA X 16 -5.675 -0.586 1.633 1.00 0.00 N ATOM 277 CA ALA X 16 -6.515 0.281 2.443 1.00 0.00 C ATOM 278 C ALA X 16 -6.837 1.579 1.709 1.00 0.00 C ATOM 279 O ALA X 16 -7.698 2.343 2.135 1.00 0.00 O ATOM 280 CB ALA X 16 -5.849 0.570 3.781 1.00 0.00 C ATOM 0 H ALA X 16 -4.683 -0.348 1.643 1.00 0.00 H new ATOM 0 HA ALA X 16 -7.455 -0.238 2.629 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -6.492 1.220 4.374 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -5.686 -0.366 4.316 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -4.891 1.062 3.612 1.00 0.00 H new ATOM 286 N LEU X 17 -6.159 1.817 0.594 1.00 0.00 N ATOM 287 CA LEU X 17 -6.391 3.021 -0.189 1.00 0.00 C ATOM 288 C LEU X 17 -7.605 2.817 -1.074 1.00 0.00 C ATOM 289 O LEU X 17 -8.374 3.742 -1.325 1.00 0.00 O ATOM 290 CB LEU X 17 -5.165 3.355 -1.045 1.00 0.00 C ATOM 291 CG LEU X 17 -5.291 4.601 -1.926 1.00 0.00 C ATOM 292 CD1 LEU X 17 -5.451 5.850 -1.075 1.00 0.00 C ATOM 293 CD2 LEU X 17 -4.083 4.729 -2.837 1.00 0.00 C ATOM 0 H LEU X 17 -5.447 1.194 0.213 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.569 3.856 0.489 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.308 3.485 -0.384 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -4.948 2.500 -1.685 1.00 0.00 H new ATOM 0 HG LEU X 17 -6.183 4.494 -2.544 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -5.539 6.723 -1.722 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -6.348 5.761 -0.463 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.581 5.964 -0.429 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -4.188 5.619 -3.457 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.179 4.811 -2.233 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.014 3.848 -3.476 1.00 0.00 H new ATOM 305 N ALA X 18 -7.774 1.591 -1.540 1.00 0.00 N ATOM 306 CA ALA X 18 -8.888 1.264 -2.402 1.00 0.00 C ATOM 307 C ALA X 18 -10.012 0.579 -1.633 1.00 0.00 C ATOM 308 O ALA X 18 -11.156 1.034 -1.651 1.00 0.00 O ATOM 309 CB ALA X 18 -8.421 0.389 -3.556 1.00 0.00 C ATOM 0 H ALA X 18 -7.152 0.809 -1.334 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.285 2.197 -2.802 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -9.269 0.150 -4.198 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -7.667 0.922 -4.135 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -7.992 -0.533 -3.163 1.00 0.00 H new ATOM 315 N LEU X 19 -9.677 -0.482 -0.912 1.00 0.00 N ATOM 316 CA LEU X 19 -10.692 -1.354 -0.335 1.00 0.00 C ATOM 317 C LEU X 19 -11.311 -0.744 0.923 1.00 0.00 C ATOM 318 O LEU X 19 -12.373 -1.170 1.362 1.00 0.00 O ATOM 319 CB LEU X 19 -10.087 -2.723 -0.024 1.00 0.00 C ATOM 320 CG LEU X 19 -11.093 -3.830 0.291 1.00 0.00 C ATOM 321 CD1 LEU X 19 -12.001 -4.081 -0.904 1.00 0.00 C ATOM 322 CD2 LEU X 19 -10.368 -5.106 0.682 1.00 0.00 C ATOM 0 H LEU X 19 -8.716 -0.759 -0.713 1.00 0.00 H new ATOM 0 HA LEU X 19 -11.491 -1.472 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -9.483 -3.036 -0.876 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -9.411 -2.618 0.825 1.00 0.00 H new ATOM 0 HG LEU X 19 -11.709 -3.509 1.131 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -12.711 -4.872 -0.662 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -12.544 -3.168 -1.146 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -11.399 -4.383 -1.761 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -11.097 -5.885 0.904 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -9.730 -5.429 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -9.756 -4.921 1.564 1.00 0.00 H new ATOM 334 N LYS X 20 -10.653 0.254 1.496 1.00 0.00 N ATOM 335 CA LYS X 20 -11.183 0.916 2.684 1.00 0.00 C ATOM 336 C LYS X 20 -11.739 2.293 2.354 1.00 0.00 C ATOM 337 O LYS X 20 -12.232 2.997 3.235 1.00 0.00 O ATOM 338 CB LYS X 20 -10.113 1.038 3.768 1.00 0.00 C ATOM 339 CG LYS X 20 -9.808 -0.271 4.474 1.00 0.00 C ATOM 340 CD LYS X 20 -11.032 -0.803 5.210 1.00 0.00 C ATOM 341 CE LYS X 20 -10.685 -1.979 6.106 1.00 0.00 C ATOM 342 NZ LYS X 20 -10.115 -3.121 5.345 1.00 0.00 N ATOM 0 H LYS X 20 -9.761 0.621 1.164 1.00 0.00 H new ATOM 0 HA LYS X 20 -11.997 0.296 3.059 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -9.196 1.421 3.320 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -10.438 1.772 4.506 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -9.470 -1.009 3.746 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -8.992 -0.123 5.181 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -11.470 -0.006 5.810 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -11.787 -1.108 4.486 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -9.970 -1.657 6.863 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -11.581 -2.308 6.633 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -9.942 -3.917 5.991 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -10.785 -3.415 4.606 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -9.219 -2.832 4.904 1.00 0.00 H new ATOM 356 N LEU X 21 -11.657 2.674 1.088 1.00 0.00 N ATOM 357 CA LEU X 21 -12.188 3.954 0.646 1.00 0.00 C ATOM 358 C LEU X 21 -13.416 3.739 -0.228 1.00 0.00 C ATOM 359 O LEU X 21 -14.422 4.435 -0.089 1.00 0.00 O ATOM 360 CB LEU X 21 -11.126 4.741 -0.125 1.00 0.00 C ATOM 361 CG LEU X 21 -11.555 6.137 -0.586 1.00 0.00 C ATOM 362 CD1 LEU X 21 -11.847 7.036 0.606 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.487 6.758 -1.473 1.00 0.00 C ATOM 0 H LEU X 21 -11.228 2.116 0.350 1.00 0.00 H new ATOM 0 HA LEU X 21 -12.475 4.530 1.526 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -10.242 4.840 0.505 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -10.831 4.162 -1.000 1.00 0.00 H new ATOM 0 HG LEU X 21 -12.471 6.035 -1.167 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -12.150 8.022 0.253 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -12.650 6.602 1.201 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -10.951 7.130 1.219 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.809 7.750 -1.791 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -9.554 6.841 -0.915 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -10.331 6.129 -2.349 1.00 0.00 H new ATOM 375 N LYS X 22 -13.327 2.765 -1.120 1.00 0.00 N ATOM 376 CA LYS X 22 -14.425 2.443 -2.015 1.00 0.00 C ATOM 377 C LYS X 22 -15.438 1.538 -1.318 1.00 0.00 C ATOM 378 O LYS X 22 -16.631 1.573 -1.622 1.00 0.00 O ATOM 379 CB LYS X 22 -13.882 1.775 -3.283 1.00 0.00 C ATOM 380 CG LYS X 22 -14.948 1.401 -4.298 1.00 0.00 C ATOM 381 CD LYS X 22 -15.740 2.613 -4.756 1.00 0.00 C ATOM 382 CE LYS X 22 -16.763 2.236 -5.812 1.00 0.00 C ATOM 383 NZ LYS X 22 -16.118 1.829 -7.087 1.00 0.00 N ATOM 0 H LYS X 22 -12.500 2.181 -1.243 1.00 0.00 H new ATOM 0 HA LYS X 22 -14.935 3.365 -2.295 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -13.167 2.448 -3.756 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -13.335 0.876 -3.000 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -14.479 0.926 -5.160 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -15.626 0.668 -3.860 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -16.245 3.064 -3.902 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -15.060 3.364 -5.157 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -17.383 1.419 -5.442 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -17.426 3.082 -5.994 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -16.836 1.776 -7.838 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -15.394 2.528 -7.349 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -15.672 0.897 -6.968 1.00 0.00 H new ATOM 397 N LYS X 23 -14.966 0.741 -0.369 1.00 0.00 N ATOM 398 CA LYS X 23 -15.838 -0.165 0.357 1.00 0.00 C ATOM 399 C LYS X 23 -16.073 0.329 1.774 1.00 0.00 C ATOM 400 O LYS X 23 -15.151 0.804 2.439 1.00 0.00 O ATOM 401 CB LYS X 23 -15.258 -1.579 0.393 1.00 0.00 C ATOM 402 CG LYS X 23 -15.302 -2.297 -0.944 1.00 0.00 C ATOM 403 CD LYS X 23 -16.711 -2.322 -1.513 1.00 0.00 C ATOM 404 CE LYS X 23 -16.874 -3.402 -2.566 1.00 0.00 C ATOM 405 NZ LYS X 23 -16.754 -4.766 -1.983 1.00 0.00 N ATOM 0 H LYS X 23 -13.987 0.705 -0.086 1.00 0.00 H new ATOM 0 HA LYS X 23 -16.792 -0.193 -0.170 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -14.224 -1.528 0.733 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -15.807 -2.167 1.128 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -14.633 -1.801 -1.647 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -14.939 -3.317 -0.823 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -17.426 -2.489 -0.707 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -16.944 -1.351 -1.949 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -17.846 -3.297 -3.047 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -16.119 -3.271 -3.341 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -17.237 -5.451 -2.599 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -15.749 -5.022 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -17.192 -4.780 -1.040 1.00 0.00 H new ATOM 419 N ALA X 24 -17.314 0.231 2.216 1.00 0.00 N ATOM 420 CA ALA X 24 -17.678 0.599 3.572 1.00 0.00 C ATOM 421 C ALA X 24 -18.543 -0.490 4.195 1.00 0.00 C ATOM 422 O ALA X 24 -19.787 -0.337 4.210 1.00 0.00 O ATOM 423 CB ALA X 24 -18.404 1.938 3.582 1.00 0.00 C ATOM 424 OXT ALA X 24 -17.980 -1.513 4.639 1.00 0.00 O ATOM 0 H ALA X 24 -18.093 -0.104 1.649 1.00 0.00 H new ATOM 0 HA ALA X 24 -16.770 0.701 4.166 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -18.670 2.200 4.606 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -17.753 2.708 3.168 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -19.309 1.866 2.979 1.00 0.00 H new TER 430 ALA X 24