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+ 180:sc= -0.464 (180deg=-0.464) USER MOD Single : X 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 4 LYS NZ :NH3+ 154:sc= 0.843 (180deg=0.184) USER MOD Single : X 9 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.185) USER MOD Single : X 15 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00162) USER MOD Single : X 20 LYS NZ :NH3+ -162:sc= -0.0649 (180deg=-0.454) USER MOD Single : X 22 LYS NZ :NH3+ -169:sc= -0.0182 (180deg=-0.162) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -6.570 3.748 12.365 1.00 0.00 N ATOM 2 CA LYS X 1 -6.807 4.355 11.032 1.00 0.00 C ATOM 3 C LYS X 1 -7.571 5.673 11.168 1.00 0.00 C ATOM 4 O LYS X 1 -8.369 6.029 10.295 1.00 0.00 O ATOM 5 CB LYS X 1 -7.610 3.390 10.148 1.00 0.00 C ATOM 6 CG LYS X 1 -6.934 2.047 9.896 1.00 0.00 C ATOM 7 CD LYS X 1 -5.713 2.174 8.992 1.00 0.00 C ATOM 8 CE LYS X 1 -6.096 2.614 7.584 1.00 0.00 C ATOM 9 NZ LYS X 1 -4.927 2.622 6.663 1.00 0.00 N ATOM 0 H1 LYS X 1 -6.050 2.854 12.252 1.00 0.00 H new ATOM 0 H2 LYS X 1 -6.011 4.402 12.950 1.00 0.00 H new ATOM 0 H3 LYS X 1 -7.482 3.562 12.829 1.00 0.00 H new ATOM 0 HA LYS X 1 -5.839 4.552 10.570 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -8.579 3.212 10.614 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -7.801 3.871 9.189 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -6.634 1.609 10.848 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -7.650 1.362 9.442 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -5.016 2.894 9.421 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -5.194 1.217 8.945 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -6.862 1.945 7.191 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -6.533 3.612 7.623 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -5.233 2.927 5.717 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -4.206 3.280 7.023 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -4.524 1.665 6.605 1.00 0.00 H new ATOM 25 N LYS X 2 -7.324 6.393 12.262 1.00 0.00 N ATOM 26 CA LYS X 2 -8.018 7.646 12.537 1.00 0.00 C ATOM 27 C LYS X 2 -7.627 8.706 11.512 1.00 0.00 C ATOM 28 O LYS X 2 -8.483 9.288 10.840 1.00 0.00 O ATOM 29 CB LYS X 2 -7.688 8.143 13.947 1.00 0.00 C ATOM 30 CG LYS X 2 -8.490 9.365 14.358 1.00 0.00 C ATOM 31 CD LYS X 2 -7.943 9.991 15.628 1.00 0.00 C ATOM 32 CE LYS X 2 -8.775 11.191 16.051 1.00 0.00 C ATOM 33 NZ LYS X 2 -8.141 11.935 17.171 1.00 0.00 N ATOM 0 H LYS X 2 -6.644 6.126 12.974 1.00 0.00 H new ATOM 0 HA LYS X 2 -9.091 7.464 12.469 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -7.873 7.340 14.660 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -6.625 8.380 14.002 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -8.473 10.100 13.553 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -9.532 9.083 14.510 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -7.935 9.250 16.428 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -6.910 10.299 15.469 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -8.908 11.859 15.200 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -9.768 10.857 16.352 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -8.738 12.746 17.431 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -8.037 11.305 17.992 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -7.204 12.276 16.875 1.00 0.00 H new ATOM 47 N LEU X 3 -6.333 8.966 11.412 1.00 0.00 N ATOM 48 CA LEU X 3 -5.821 9.883 10.410 1.00 0.00 C ATOM 49 C LEU X 3 -5.125 9.112 9.304 1.00 0.00 C ATOM 50 O LEU X 3 -3.973 8.701 9.445 1.00 0.00 O ATOM 51 CB LEU X 3 -4.855 10.908 11.019 1.00 0.00 C ATOM 52 CG LEU X 3 -5.502 12.154 11.632 1.00 0.00 C ATOM 53 CD1 LEU X 3 -6.291 11.808 12.882 1.00 0.00 C ATOM 54 CD2 LEU X 3 -4.442 13.196 11.947 1.00 0.00 C ATOM 0 H LEU X 3 -5.619 8.554 12.013 1.00 0.00 H new ATOM 0 HA LEU X 3 -6.670 10.428 9.997 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -4.267 10.411 11.790 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -4.159 11.228 10.244 1.00 0.00 H new ATOM 0 HG LEU X 3 -6.198 12.566 10.901 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -6.737 12.714 13.293 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -7.078 11.097 12.630 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -5.625 11.364 13.622 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -4.915 14.076 12.382 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -3.724 12.782 12.655 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -3.925 13.478 11.030 1.00 0.00 H new ATOM 66 N LYS X 4 -5.828 8.924 8.199 1.00 0.00 N ATOM 67 CA LYS X 4 -5.292 8.203 7.054 1.00 0.00 C ATOM 68 C LYS X 4 -4.427 9.135 6.213 1.00 0.00 C ATOM 69 O LYS X 4 -4.513 9.152 4.985 1.00 0.00 O ATOM 70 CB LYS X 4 -6.439 7.642 6.210 1.00 0.00 C ATOM 71 CG LYS X 4 -7.418 6.793 7.006 1.00 0.00 C ATOM 72 CD LYS X 4 -8.597 6.364 6.154 1.00 0.00 C ATOM 73 CE LYS X 4 -9.616 5.578 6.960 1.00 0.00 C ATOM 74 NZ LYS X 4 -10.202 6.390 8.061 1.00 0.00 N ATOM 0 H LYS X 4 -6.781 9.264 8.070 1.00 0.00 H new ATOM 0 HA LYS X 4 -4.677 7.376 7.408 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -6.979 8.469 5.749 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -6.024 7.042 5.400 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -6.907 5.912 7.393 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -7.776 7.358 7.867 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -9.074 7.244 5.724 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -8.243 5.755 5.322 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -10.412 5.233 6.300 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -9.141 4.690 7.377 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -11.148 6.027 8.295 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -9.591 6.330 8.900 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -10.277 7.382 7.758 1.00 0.00 H new ATOM 88 N LEU X 5 -3.577 9.898 6.886 1.00 0.00 N ATOM 89 CA LEU X 5 -2.777 10.921 6.229 1.00 0.00 C ATOM 90 C LEU X 5 -1.537 10.312 5.588 1.00 0.00 C ATOM 91 O LEU X 5 -0.747 10.999 4.941 1.00 0.00 O ATOM 92 CB LEU X 5 -2.389 12.015 7.227 1.00 0.00 C ATOM 93 CG LEU X 5 -1.818 13.285 6.600 1.00 0.00 C ATOM 94 CD1 LEU X 5 -2.825 13.899 5.643 1.00 0.00 C ATOM 95 CD2 LEU X 5 -1.437 14.285 7.677 1.00 0.00 C ATOM 0 H LEU X 5 -3.424 9.827 7.892 1.00 0.00 H new ATOM 0 HA LEU X 5 -3.377 11.371 5.438 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -3.269 12.281 7.813 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -1.654 11.608 7.922 1.00 0.00 H new ATOM 0 HG LEU X 5 -0.921 13.021 6.041 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -2.405 14.804 5.203 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -3.057 13.186 4.852 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -3.737 14.149 6.185 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -1.032 15.184 7.212 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -2.320 14.545 8.261 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -0.685 13.845 8.332 1.00 0.00 H new ATOM 107 N ALA X 6 -1.382 9.011 5.757 1.00 0.00 N ATOM 108 CA ALA X 6 -0.290 8.285 5.128 1.00 0.00 C ATOM 109 C ALA X 6 -0.667 7.886 3.708 1.00 0.00 C ATOM 110 O ALA X 6 0.135 7.308 2.971 1.00 0.00 O ATOM 111 CB ALA X 6 0.081 7.061 5.951 1.00 0.00 C ATOM 0 H ALA X 6 -2.000 8.433 6.326 1.00 0.00 H new ATOM 0 HA ALA X 6 0.580 8.940 5.081 1.00 0.00 H new ATOM 0 HB1 ALA X 6 0.900 6.530 5.465 1.00 0.00 H new ATOM 0 HB2 ALA X 6 0.392 7.373 6.948 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -0.783 6.401 6.031 1.00 0.00 H new ATOM 117 N LEU X 7 -1.894 8.218 3.330 1.00 0.00 N ATOM 118 CA LEU X 7 -2.416 7.897 2.011 1.00 0.00 C ATOM 119 C LEU X 7 -1.750 8.767 0.947 1.00 0.00 C ATOM 120 O LEU X 7 -2.214 9.868 0.651 1.00 0.00 O ATOM 121 CB LEU X 7 -3.935 8.100 1.987 1.00 0.00 C ATOM 122 CG LEU X 7 -4.648 7.593 0.731 1.00 0.00 C ATOM 123 CD1 LEU X 7 -4.492 6.087 0.596 1.00 0.00 C ATOM 124 CD2 LEU X 7 -6.120 7.980 0.762 1.00 0.00 C ATOM 0 H LEU X 7 -2.553 8.716 3.928 1.00 0.00 H new ATOM 0 HA LEU X 7 -2.194 6.853 1.791 1.00 0.00 H new ATOM 0 HB2 LEU X 7 -4.365 7.599 2.855 1.00 0.00 H new ATOM 0 HB3 LEU X 7 -4.144 9.164 2.097 1.00 0.00 H new ATOM 0 HG LEU X 7 -4.187 8.062 -0.139 1.00 0.00 H new ATOM 0 HD11 LEU X 7 -5.006 5.747 -0.303 1.00 0.00 H new ATOM 0 HD12 LEU X 7 -3.434 5.836 0.526 1.00 0.00 H new ATOM 0 HD13 LEU X 7 -4.924 5.597 1.468 1.00 0.00 H new ATOM 0 HD21 LEU X 7 -6.612 7.612 -0.138 1.00 0.00 H new ATOM 0 HD22 LEU X 7 -6.593 7.540 1.640 1.00 0.00 H new ATOM 0 HD23 LEU X 7 -6.210 9.065 0.807 1.00 0.00 H new ATOM 136 N ALA X 8 -0.623 8.273 0.432 1.00 0.00 N ATOM 137 CA ALA X 8 0.092 8.881 -0.700 1.00 0.00 C ATOM 138 C ALA X 8 0.854 10.153 -0.321 1.00 0.00 C ATOM 139 O ALA X 8 1.725 10.595 -1.071 1.00 0.00 O ATOM 140 CB ALA X 8 -0.856 9.160 -1.863 1.00 0.00 C ATOM 0 H ALA X 8 -0.173 7.431 0.790 1.00 0.00 H new ATOM 0 HA ALA X 8 0.836 8.148 -1.012 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -0.300 9.609 -2.686 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -1.307 8.226 -2.197 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -1.639 9.845 -1.538 1.00 0.00 H new ATOM 146 N LYS X 9 0.554 10.736 0.834 1.00 0.00 N ATOM 147 CA LYS X 9 1.206 11.981 1.231 1.00 0.00 C ATOM 148 C LYS X 9 2.680 11.739 1.587 1.00 0.00 C ATOM 149 O LYS X 9 3.564 12.307 0.947 1.00 0.00 O ATOM 150 CB LYS X 9 0.459 12.669 2.384 1.00 0.00 C ATOM 151 CG LYS X 9 1.017 14.044 2.723 1.00 0.00 C ATOM 152 CD LYS X 9 0.243 14.716 3.844 1.00 0.00 C ATOM 153 CE LYS X 9 0.734 16.137 4.063 1.00 0.00 C ATOM 154 NZ LYS X 9 0.042 16.812 5.190 1.00 0.00 N ATOM 0 H LYS X 9 -0.125 10.375 1.504 1.00 0.00 H new ATOM 0 HA LYS X 9 1.173 12.657 0.377 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -0.594 12.766 2.120 1.00 0.00 H new ATOM 0 HB3 LYS X 9 0.508 12.035 3.270 1.00 0.00 H new ATOM 0 HG2 LYS X 9 2.063 13.948 3.013 1.00 0.00 H new ATOM 0 HG3 LYS X 9 0.988 14.675 1.835 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -0.820 14.727 3.602 1.00 0.00 H new ATOM 0 HD3 LYS X 9 0.355 14.142 4.764 1.00 0.00 H new ATOM 0 HE2 LYS X 9 1.806 16.121 4.257 1.00 0.00 H new ATOM 0 HE3 LYS X 9 0.584 16.714 3.151 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 0.259 17.829 5.172 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -0.985 16.676 5.098 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 0.366 16.405 6.090 1.00 0.00 H new ATOM 168 N PRO X 10 2.985 10.886 2.591 1.00 0.00 N ATOM 169 CA PRO X 10 4.364 10.561 2.947 1.00 0.00 C ATOM 170 C PRO X 10 4.945 9.467 2.051 1.00 0.00 C ATOM 171 O PRO X 10 6.105 9.082 2.196 1.00 0.00 O ATOM 172 CB PRO X 10 4.265 10.067 4.401 1.00 0.00 C ATOM 173 CG PRO X 10 2.816 10.153 4.773 1.00 0.00 C ATOM 174 CD PRO X 10 2.051 10.194 3.483 1.00 0.00 C ATOM 0 HA PRO X 10 5.026 11.419 2.826 1.00 0.00 H new ATOM 0 HB2 PRO X 10 4.630 9.044 4.490 1.00 0.00 H new ATOM 0 HB3 PRO X 10 4.874 10.682 5.064 1.00 0.00 H new ATOM 0 HG2 PRO X 10 2.518 9.295 5.375 1.00 0.00 H new ATOM 0 HG3 PRO X 10 2.620 11.044 5.370 1.00 0.00 H new ATOM 0 HD2 PRO X 10 1.808 9.195 3.122 1.00 0.00 H new ATOM 0 HD3 PRO X 10 1.110 10.734 3.585 1.00 0.00 H new ATOM 182 N ALA X 11 4.109 8.973 1.130 1.00 0.00 N ATOM 183 CA ALA X 11 4.499 7.939 0.170 1.00 0.00 C ATOM 184 C ALA X 11 4.894 6.638 0.868 1.00 0.00 C ATOM 185 O ALA X 11 5.741 5.891 0.381 1.00 0.00 O ATOM 186 CB ALA X 11 5.628 8.434 -0.725 1.00 0.00 C ATOM 0 H ALA X 11 3.142 9.281 1.031 1.00 0.00 H new ATOM 0 HA ALA X 11 3.630 7.726 -0.452 1.00 0.00 H new ATOM 0 HB1 ALA X 11 5.903 7.650 -1.431 1.00 0.00 H new ATOM 0 HB2 ALA X 11 5.298 9.317 -1.273 1.00 0.00 H new ATOM 0 HB3 ALA X 11 6.492 8.690 -0.112 1.00 0.00 H new ATOM 192 N LEU X 12 4.258 6.359 1.997 1.00 0.00 N ATOM 193 CA LEU X 12 4.580 5.175 2.779 1.00 0.00 C ATOM 194 C LEU X 12 3.441 4.164 2.738 1.00 0.00 C ATOM 195 O LEU X 12 2.346 4.438 3.226 1.00 0.00 O ATOM 196 CB LEU X 12 4.877 5.567 4.230 1.00 0.00 C ATOM 197 CG LEU X 12 5.182 4.402 5.175 1.00 0.00 C ATOM 198 CD1 LEU X 12 6.504 3.744 4.808 1.00 0.00 C ATOM 199 CD2 LEU X 12 5.199 4.880 6.622 1.00 0.00 C ATOM 0 H LEU X 12 3.516 6.937 2.392 1.00 0.00 H new ATOM 0 HA LEU X 12 5.465 4.712 2.342 1.00 0.00 H new ATOM 0 HB2 LEU X 12 5.726 6.251 4.237 1.00 0.00 H new ATOM 0 HB3 LEU X 12 4.022 6.117 4.622 1.00 0.00 H new ATOM 0 HG LEU X 12 4.393 3.657 5.070 1.00 0.00 H new ATOM 0 HD11 LEU X 12 6.702 2.919 5.492 1.00 0.00 H new ATOM 0 HD12 LEU X 12 6.451 3.365 3.787 1.00 0.00 H new ATOM 0 HD13 LEU X 12 7.308 4.477 4.881 1.00 0.00 H new ATOM 0 HD21 LEU X 12 5.417 4.039 7.280 1.00 0.00 H new ATOM 0 HD22 LEU X 12 5.966 5.645 6.744 1.00 0.00 H new ATOM 0 HD23 LEU X 12 4.226 5.298 6.878 1.00 0.00 H new ATOM 211 N LEU X 13 3.711 3.010 2.126 1.00 0.00 N ATOM 212 CA LEU X 13 2.775 1.882 2.110 1.00 0.00 C ATOM 213 C LEU X 13 1.434 2.256 1.474 1.00 0.00 C ATOM 214 O LEU X 13 0.373 1.839 1.946 1.00 0.00 O ATOM 215 CB LEU X 13 2.545 1.360 3.532 1.00 0.00 C ATOM 216 CG LEU X 13 3.798 0.853 4.254 1.00 0.00 C ATOM 217 CD1 LEU X 13 3.474 0.488 5.695 1.00 0.00 C ATOM 218 CD2 LEU X 13 4.389 -0.345 3.522 1.00 0.00 C ATOM 0 H LEU X 13 4.583 2.830 1.628 1.00 0.00 H new ATOM 0 HA LEU X 13 3.226 1.099 1.501 1.00 0.00 H new ATOM 0 HB2 LEU X 13 2.101 2.158 4.127 1.00 0.00 H new ATOM 0 HB3 LEU X 13 1.817 0.550 3.491 1.00 0.00 H new ATOM 0 HG LEU X 13 4.538 1.654 4.259 1.00 0.00 H new ATOM 0 HD11 LEU X 13 4.376 0.130 6.191 1.00 0.00 H new ATOM 0 HD12 LEU X 13 3.097 1.367 6.217 1.00 0.00 H new ATOM 0 HD13 LEU X 13 2.716 -0.295 5.710 1.00 0.00 H new ATOM 0 HD21 LEU X 13 5.278 -0.691 4.049 1.00 0.00 H new ATOM 0 HD22 LEU X 13 3.653 -1.148 3.485 1.00 0.00 H new ATOM 0 HD23 LEU X 13 4.660 -0.054 2.507 1.00 0.00 H new ATOM 230 N TRP X 14 1.485 3.025 0.394 1.00 0.00 N ATOM 231 CA TRP X 14 0.278 3.436 -0.302 1.00 0.00 C ATOM 232 C TRP X 14 -0.276 2.257 -1.091 1.00 0.00 C ATOM 233 O TRP X 14 -1.284 1.662 -0.709 1.00 0.00 O ATOM 234 CB TRP X 14 0.579 4.623 -1.224 1.00 0.00 C ATOM 235 CG TRP X 14 -0.610 5.116 -1.994 1.00 0.00 C ATOM 236 CD1 TRP X 14 -1.748 5.663 -1.484 1.00 0.00 C ATOM 237 CD2 TRP X 14 -0.766 5.117 -3.415 1.00 0.00 C ATOM 238 NE1 TRP X 14 -2.611 5.992 -2.502 1.00 0.00 N ATOM 239 CE2 TRP X 14 -2.029 5.671 -3.697 1.00 0.00 C ATOM 240 CE3 TRP X 14 0.040 4.699 -4.477 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -2.501 5.819 -4.998 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -0.430 4.849 -5.766 1.00 0.00 C ATOM 243 CH2 TRP X 14 -1.691 5.404 -6.018 1.00 0.00 C ATOM 0 H TRP X 14 2.350 3.375 -0.017 1.00 0.00 H new ATOM 0 HA TRP X 14 -0.472 3.755 0.422 1.00 0.00 H new ATOM 0 HB2 TRP X 14 0.976 5.443 -0.625 1.00 0.00 H new ATOM 0 HB3 TRP X 14 1.360 4.334 -1.927 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -1.944 5.816 -0.433 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -3.535 6.408 -2.385 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.012 4.267 -4.293 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -3.473 6.247 -5.195 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.186 4.533 -6.595 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -2.030 5.506 -7.038 1.00 0.00 H new ATOM 254 N LYS X 15 0.396 1.921 -2.186 1.00 0.00 N ATOM 255 CA LYS X 15 0.090 0.711 -2.936 1.00 0.00 C ATOM 256 C LYS X 15 1.378 0.077 -3.445 1.00 0.00 C ATOM 257 O LYS X 15 1.897 -0.867 -2.848 1.00 0.00 O ATOM 258 CB LYS X 15 -0.865 1.000 -4.103 1.00 0.00 C ATOM 259 CG LYS X 15 -2.306 1.242 -3.675 1.00 0.00 C ATOM 260 CD LYS X 15 -3.221 1.424 -4.873 1.00 0.00 C ATOM 261 CE LYS X 15 -4.687 1.408 -4.466 1.00 0.00 C ATOM 262 NZ LYS X 15 -5.048 2.546 -3.580 1.00 0.00 N ATOM 0 H LYS X 15 1.160 2.474 -2.575 1.00 0.00 H new ATOM 0 HA LYS X 15 -0.412 0.013 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -0.506 1.874 -4.646 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -0.839 0.161 -4.798 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -2.654 0.401 -3.075 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.354 2.128 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -2.990 2.368 -5.368 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -3.035 0.631 -5.597 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -5.309 1.438 -5.361 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -4.908 0.471 -3.955 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -6.060 2.497 -3.347 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -4.488 2.496 -2.705 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -4.848 3.443 -4.068 1.00 0.00 H new ATOM 276 N ALA X 16 1.916 0.627 -4.527 1.00 0.00 N ATOM 277 CA ALA X 16 3.191 0.165 -5.066 1.00 0.00 C ATOM 278 C ALA X 16 4.349 0.699 -4.229 1.00 0.00 C ATOM 279 O ALA X 16 5.512 0.367 -4.455 1.00 0.00 O ATOM 280 CB ALA X 16 3.337 0.595 -6.515 1.00 0.00 C ATOM 0 H ALA X 16 1.490 1.393 -5.049 1.00 0.00 H new ATOM 0 HA ALA X 16 3.212 -0.924 -5.025 1.00 0.00 H new ATOM 0 HB1 ALA X 16 4.293 0.244 -6.904 1.00 0.00 H new ATOM 0 HB2 ALA X 16 2.526 0.168 -7.105 1.00 0.00 H new ATOM 0 HB3 ALA X 16 3.298 1.682 -6.578 1.00 0.00 H new ATOM 286 N LEU X 17 4.005 1.502 -3.235 1.00 0.00 N ATOM 287 CA LEU X 17 4.986 2.133 -2.371 1.00 0.00 C ATOM 288 C LEU X 17 5.192 1.290 -1.120 1.00 0.00 C ATOM 289 O LEU X 17 5.498 1.804 -0.044 1.00 0.00 O ATOM 290 CB LEU X 17 4.527 3.544 -2.001 1.00 0.00 C ATOM 291 CG LEU X 17 4.330 4.490 -3.189 1.00 0.00 C ATOM 292 CD1 LEU X 17 3.750 5.816 -2.725 1.00 0.00 C ATOM 293 CD2 LEU X 17 5.645 4.712 -3.922 1.00 0.00 C ATOM 0 H LEU X 17 3.039 1.734 -3.006 1.00 0.00 H new ATOM 0 HA LEU X 17 5.936 2.207 -2.900 1.00 0.00 H new ATOM 0 HB2 LEU X 17 3.588 3.473 -1.452 1.00 0.00 H new ATOM 0 HB3 LEU X 17 5.259 3.983 -1.323 1.00 0.00 H new ATOM 0 HG LEU X 17 3.625 4.028 -3.880 1.00 0.00 H new ATOM 0 HD11 LEU X 17 3.617 6.475 -3.583 1.00 0.00 H new ATOM 0 HD12 LEU X 17 2.786 5.644 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU X 17 4.431 6.281 -2.012 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.484 5.387 -4.763 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.373 5.151 -3.239 1.00 0.00 H new ATOM 0 HD23 LEU X 17 6.022 3.758 -4.290 1.00 0.00 H new ATOM 305 N ALA X 18 4.980 -0.008 -1.272 1.00 0.00 N ATOM 306 CA ALA X 18 5.240 -0.953 -0.204 1.00 0.00 C ATOM 307 C ALA X 18 6.668 -1.469 -0.311 1.00 0.00 C ATOM 308 O ALA X 18 7.299 -1.816 0.687 1.00 0.00 O ATOM 309 CB ALA X 18 4.247 -2.105 -0.255 1.00 0.00 C ATOM 0 H ALA X 18 4.627 -0.430 -2.131 1.00 0.00 H new ATOM 0 HA ALA X 18 5.119 -0.447 0.754 1.00 0.00 H new ATOM 0 HB1 ALA X 18 4.458 -2.804 0.554 1.00 0.00 H new ATOM 0 HB2 ALA X 18 3.234 -1.718 -0.145 1.00 0.00 H new ATOM 0 HB3 ALA X 18 4.336 -2.620 -1.211 1.00 0.00 H new ATOM 315 N LEU X 19 7.162 -1.526 -1.543 1.00 0.00 N ATOM 316 CA LEU X 19 8.541 -1.906 -1.806 1.00 0.00 C ATOM 317 C LEU X 19 9.333 -0.680 -2.236 1.00 0.00 C ATOM 318 O LEU X 19 10.357 -0.363 -1.638 1.00 0.00 O ATOM 319 CB LEU X 19 8.623 -2.985 -2.897 1.00 0.00 C ATOM 320 CG LEU X 19 8.201 -4.398 -2.481 1.00 0.00 C ATOM 321 CD1 LEU X 19 6.695 -4.489 -2.303 1.00 0.00 C ATOM 322 CD2 LEU X 19 8.673 -5.408 -3.512 1.00 0.00 C ATOM 0 H LEU X 19 6.621 -1.311 -2.380 1.00 0.00 H new ATOM 0 HA LEU X 19 8.964 -2.318 -0.890 1.00 0.00 H new ATOM 0 HB2 LEU X 19 7.999 -2.674 -3.735 1.00 0.00 H new ATOM 0 HB3 LEU X 19 9.649 -3.027 -3.262 1.00 0.00 H new ATOM 0 HG LEU X 19 8.667 -4.625 -1.522 1.00 0.00 H new ATOM 0 HD11 LEU X 19 6.424 -5.503 -2.008 1.00 0.00 H new ATOM 0 HD12 LEU X 19 6.377 -3.789 -1.530 1.00 0.00 H new ATOM 0 HD13 LEU X 19 6.202 -4.241 -3.243 1.00 0.00 H new ATOM 0 HD21 LEU X 19 8.368 -6.409 -3.207 1.00 0.00 H new ATOM 0 HD22 LEU X 19 8.231 -5.173 -4.480 1.00 0.00 H new ATOM 0 HD23 LEU X 19 9.759 -5.368 -3.590 1.00 0.00 H new ATOM 334 N LYS X 20 8.846 0.009 -3.272 1.00 0.00 N ATOM 335 CA LYS X 20 9.477 1.239 -3.753 1.00 0.00 C ATOM 336 C LYS X 20 10.942 0.978 -4.126 1.00 0.00 C ATOM 337 O LYS X 20 11.856 1.681 -3.683 1.00 0.00 O ATOM 338 CB LYS X 20 9.354 2.344 -2.691 1.00 0.00 C ATOM 339 CG LYS X 20 9.816 3.711 -3.160 1.00 0.00 C ATOM 340 CD LYS X 20 9.680 4.747 -2.059 1.00 0.00 C ATOM 341 CE LYS X 20 10.299 6.072 -2.465 1.00 0.00 C ATOM 342 NZ LYS X 20 11.761 5.947 -2.706 1.00 0.00 N ATOM 0 H LYS X 20 8.014 -0.266 -3.794 1.00 0.00 H new ATOM 0 HA LYS X 20 8.963 1.577 -4.653 1.00 0.00 H new ATOM 0 HB2 LYS X 20 8.313 2.414 -2.374 1.00 0.00 H new ATOM 0 HB3 LYS X 20 9.936 2.057 -1.815 1.00 0.00 H new ATOM 0 HG2 LYS X 20 10.856 3.655 -3.483 1.00 0.00 H new ATOM 0 HG3 LYS X 20 9.229 4.018 -4.026 1.00 0.00 H new ATOM 0 HD2 LYS X 20 8.626 4.893 -1.823 1.00 0.00 H new ATOM 0 HD3 LYS X 20 10.162 4.382 -1.152 1.00 0.00 H new ATOM 0 HE2 LYS X 20 9.812 6.439 -3.368 1.00 0.00 H new ATOM 0 HE3 LYS X 20 10.121 6.811 -1.684 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 12.199 6.890 -2.679 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 12.184 5.347 -1.969 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 11.924 5.516 -3.639 1.00 0.00 H new ATOM 356 N LEU X 21 11.148 -0.076 -4.919 1.00 0.00 N ATOM 357 CA LEU X 21 12.481 -0.482 -5.385 1.00 0.00 C ATOM 358 C LEU X 21 13.387 -0.923 -4.230 1.00 0.00 C ATOM 359 O LEU X 21 14.572 -1.197 -4.427 1.00 0.00 O ATOM 360 CB LEU X 21 13.152 0.649 -6.173 1.00 0.00 C ATOM 361 CG LEU X 21 12.431 1.064 -7.458 1.00 0.00 C ATOM 362 CD1 LEU X 21 13.164 2.210 -8.140 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.307 -0.125 -8.402 1.00 0.00 C ATOM 0 H LEU X 21 10.395 -0.675 -5.258 1.00 0.00 H new ATOM 0 HA LEU X 21 12.337 -1.340 -6.042 1.00 0.00 H new ATOM 0 HB2 LEU X 21 13.237 1.521 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU X 21 14.166 0.341 -6.427 1.00 0.00 H new ATOM 0 HG LEU X 21 11.430 1.407 -7.196 1.00 0.00 H new ATOM 0 HD11 LEU X 21 12.635 2.489 -9.051 1.00 0.00 H new ATOM 0 HD12 LEU X 21 13.206 3.067 -7.467 1.00 0.00 H new ATOM 0 HD13 LEU X 21 14.177 1.896 -8.391 1.00 0.00 H new ATOM 0 HD21 LEU X 21 11.792 0.185 -9.312 1.00 0.00 H new ATOM 0 HD22 LEU X 21 13.301 -0.494 -8.655 1.00 0.00 H new ATOM 0 HD23 LEU X 21 11.739 -0.918 -7.916 1.00 0.00 H new ATOM 375 N LYS X 22 12.825 -0.990 -3.034 1.00 0.00 N ATOM 376 CA LYS X 22 13.556 -1.424 -1.858 1.00 0.00 C ATOM 377 C LYS X 22 12.999 -2.758 -1.381 1.00 0.00 C ATOM 378 O LYS X 22 12.116 -2.812 -0.524 1.00 0.00 O ATOM 379 CB LYS X 22 13.451 -0.362 -0.759 1.00 0.00 C ATOM 380 CG LYS X 22 14.237 -0.683 0.500 1.00 0.00 C ATOM 381 CD LYS X 22 14.092 0.423 1.531 1.00 0.00 C ATOM 382 CE LYS X 22 14.852 0.109 2.809 1.00 0.00 C ATOM 383 NZ LYS X 22 14.347 -1.116 3.488 1.00 0.00 N ATOM 0 H LYS X 22 11.851 -0.745 -2.853 1.00 0.00 H new ATOM 0 HA LYS X 22 14.610 -1.554 -2.105 1.00 0.00 H new ATOM 0 HB2 LYS X 22 13.799 0.591 -1.157 1.00 0.00 H new ATOM 0 HB3 LYS X 22 12.402 -0.233 -0.495 1.00 0.00 H new ATOM 0 HG2 LYS X 22 13.887 -1.625 0.921 1.00 0.00 H new ATOM 0 HG3 LYS X 22 15.290 -0.817 0.251 1.00 0.00 H new ATOM 0 HD2 LYS X 22 14.458 1.360 1.112 1.00 0.00 H new ATOM 0 HD3 LYS X 22 13.037 0.568 1.762 1.00 0.00 H new ATOM 0 HE2 LYS X 22 15.909 -0.018 2.577 1.00 0.00 H new ATOM 0 HE3 LYS X 22 14.775 0.956 3.491 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 14.765 -1.184 4.438 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 13.311 -1.066 3.568 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 14.611 -1.955 2.933 1.00 0.00 H new ATOM 397 N LYS X 23 13.509 -3.834 -1.962 1.00 0.00 N ATOM 398 CA LYS X 23 13.039 -5.172 -1.646 1.00 0.00 C ATOM 399 C LYS X 23 13.441 -5.551 -0.228 1.00 0.00 C ATOM 400 O LYS X 23 12.698 -6.224 0.486 1.00 0.00 O ATOM 401 CB LYS X 23 13.604 -6.178 -2.651 1.00 0.00 C ATOM 402 CG LYS X 23 13.228 -5.864 -4.089 1.00 0.00 C ATOM 403 CD LYS X 23 13.850 -6.847 -5.069 1.00 0.00 C ATOM 404 CE LYS X 23 13.321 -8.260 -4.870 1.00 0.00 C ATOM 405 NZ LYS X 23 13.847 -9.195 -5.899 1.00 0.00 N ATOM 0 H LYS X 23 14.253 -3.804 -2.659 1.00 0.00 H new ATOM 0 HA LYS X 23 11.951 -5.188 -1.711 1.00 0.00 H new ATOM 0 HB2 LYS X 23 14.690 -6.199 -2.563 1.00 0.00 H new ATOM 0 HB3 LYS X 23 13.244 -7.175 -2.398 1.00 0.00 H new ATOM 0 HG2 LYS X 23 12.143 -5.886 -4.193 1.00 0.00 H new ATOM 0 HG3 LYS X 23 13.551 -4.853 -4.336 1.00 0.00 H new ATOM 0 HD2 LYS X 23 13.643 -6.522 -6.089 1.00 0.00 H new ATOM 0 HD3 LYS X 23 14.933 -6.845 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS X 23 13.600 -8.616 -3.878 1.00 0.00 H new ATOM 0 HE3 LYS X 23 12.232 -8.250 -4.911 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 13.465 -10.147 -5.731 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 13.560 -8.869 -6.844 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 14.885 -9.224 -5.843 1.00 0.00 H new