USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=2 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 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ -167:sc= -0.0533 (180deg=-0.279) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 22 LYS NZ :NH3+ 171:sc= -0.0105 (180deg=-0.11) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -7.951 15.462 15.914 1.00 0.00 N ATOM 2 CA LYS X 1 -9.078 16.398 16.134 1.00 0.00 C ATOM 3 C LYS X 1 -9.546 16.976 14.800 1.00 0.00 C ATOM 4 O LYS X 1 -10.672 16.728 14.364 1.00 0.00 O ATOM 5 CB LYS X 1 -8.649 17.528 17.076 1.00 0.00 C ATOM 6 CG LYS X 1 -9.784 18.440 17.522 1.00 0.00 C ATOM 7 CD LYS X 1 -10.755 17.723 18.451 1.00 0.00 C ATOM 8 CE LYS X 1 -11.721 18.692 19.122 1.00 0.00 C ATOM 9 NZ LYS X 1 -12.623 19.353 18.145 1.00 0.00 N ATOM 0 H1 LYS X 1 -7.639 15.074 16.827 1.00 0.00 H new ATOM 0 H2 LYS X 1 -8.260 14.686 15.295 1.00 0.00 H new ATOM 0 H3 LYS X 1 -7.161 15.969 15.465 1.00 0.00 H new ATOM 0 HA LYS X 1 -9.904 15.854 16.592 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -8.182 17.091 17.959 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -7.889 18.131 16.578 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -9.371 19.312 18.030 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -10.321 18.806 16.647 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -11.319 16.982 17.885 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -10.195 17.182 19.214 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -12.318 18.155 19.859 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -11.155 19.451 19.662 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -13.262 20.003 18.647 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -12.056 19.888 17.456 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -13.183 18.632 17.647 1.00 0.00 H new ATOM 25 N LYS X 2 -8.673 17.739 14.154 1.00 0.00 N ATOM 26 CA LYS X 2 -8.976 18.337 12.858 1.00 0.00 C ATOM 27 C LYS X 2 -8.155 17.664 11.762 1.00 0.00 C ATOM 28 O LYS X 2 -6.940 17.501 11.909 1.00 0.00 O ATOM 29 CB LYS X 2 -8.683 19.841 12.892 1.00 0.00 C ATOM 30 CG LYS X 2 -9.520 20.596 13.913 1.00 0.00 C ATOM 31 CD LYS X 2 -8.996 22.005 14.141 1.00 0.00 C ATOM 32 CE LYS X 2 -9.101 22.862 12.891 1.00 0.00 C ATOM 33 NZ LYS X 2 -8.507 24.208 13.102 1.00 0.00 N ATOM 0 H LYS X 2 -7.743 17.960 14.509 1.00 0.00 H new ATOM 0 HA LYS X 2 -10.034 18.190 12.641 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -7.627 19.993 13.115 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -8.864 20.261 11.903 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -10.554 20.643 13.572 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -9.521 20.051 14.857 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -9.557 22.474 14.950 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -7.955 21.957 14.461 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -8.594 22.365 12.064 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -10.148 22.966 12.607 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -8.595 24.767 12.230 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -9.008 24.691 13.875 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -7.502 24.109 13.349 1.00 0.00 H new ATOM 47 N LEU X 3 -8.831 17.276 10.676 1.00 0.00 N ATOM 48 CA LEU X 3 -8.202 16.571 9.552 1.00 0.00 C ATOM 49 C LEU X 3 -7.768 15.165 9.955 1.00 0.00 C ATOM 50 O LEU X 3 -6.903 14.980 10.814 1.00 0.00 O ATOM 51 CB LEU X 3 -7.008 17.350 8.978 1.00 0.00 C ATOM 52 CG LEU X 3 -7.357 18.482 8.000 1.00 0.00 C ATOM 53 CD1 LEU X 3 -8.105 19.605 8.703 1.00 0.00 C ATOM 54 CD2 LEU X 3 -6.100 19.015 7.325 1.00 0.00 C ATOM 0 H LEU X 3 -9.830 17.441 10.550 1.00 0.00 H new ATOM 0 HA LEU X 3 -8.957 16.493 8.770 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -6.442 17.774 9.808 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -6.349 16.646 8.469 1.00 0.00 H new ATOM 0 HG LEU X 3 -8.013 18.071 7.233 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -8.338 20.392 7.985 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -9.030 19.216 9.128 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -7.483 20.013 9.500 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -6.369 19.816 6.636 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -5.417 19.401 8.081 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -5.614 18.210 6.774 1.00 0.00 H new ATOM 66 N LYS X 4 -8.383 14.176 9.331 1.00 0.00 N ATOM 67 CA LYS X 4 -8.076 12.785 9.603 1.00 0.00 C ATOM 68 C LYS X 4 -7.321 12.178 8.426 1.00 0.00 C ATOM 69 O LYS X 4 -7.913 11.842 7.397 1.00 0.00 O ATOM 70 CB LYS X 4 -9.369 12.020 9.879 1.00 0.00 C ATOM 71 CG LYS X 4 -10.086 12.493 11.135 1.00 0.00 C ATOM 72 CD LYS X 4 -11.509 11.967 11.214 1.00 0.00 C ATOM 73 CE LYS X 4 -12.378 12.542 10.105 1.00 0.00 C ATOM 74 NZ LYS X 4 -13.799 12.130 10.237 1.00 0.00 N ATOM 0 H LYS X 4 -9.106 14.314 8.625 1.00 0.00 H new ATOM 0 HA LYS X 4 -7.439 12.717 10.485 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -10.037 12.127 9.024 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -9.142 10.958 9.975 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -9.530 12.166 12.014 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -10.101 13.583 11.154 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -11.500 10.879 11.144 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -11.939 12.221 12.183 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -12.314 13.630 10.122 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -11.995 12.215 9.138 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -14.354 12.544 9.461 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -13.865 11.093 10.195 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -14.174 12.464 11.148 1.00 0.00 H new ATOM 88 N LEU X 5 -6.009 12.049 8.581 1.00 0.00 N ATOM 89 CA LEU X 5 -5.140 11.579 7.509 1.00 0.00 C ATOM 90 C LEU X 5 -5.234 10.062 7.336 1.00 0.00 C ATOM 91 O LEU X 5 -4.270 9.331 7.565 1.00 0.00 O ATOM 92 CB LEU X 5 -3.690 11.992 7.786 1.00 0.00 C ATOM 93 CG LEU X 5 -3.445 13.502 7.872 1.00 0.00 C ATOM 94 CD1 LEU X 5 -1.990 13.785 8.218 1.00 0.00 C ATOM 95 CD2 LEU X 5 -3.817 14.181 6.564 1.00 0.00 C ATOM 0 H LEU X 5 -5.519 12.266 9.449 1.00 0.00 H new ATOM 0 HA LEU X 5 -5.474 12.042 6.580 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -3.372 11.535 8.723 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -3.056 11.582 7.000 1.00 0.00 H new ATOM 0 HG LEU X 5 -4.077 13.907 8.662 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -1.832 14.862 8.275 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -1.750 13.331 9.180 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -1.344 13.364 7.447 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -3.636 15.253 6.646 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -3.211 13.771 5.756 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -4.872 14.007 6.351 1.00 0.00 H new ATOM 107 N ALA X 6 -6.408 9.599 6.944 1.00 0.00 N ATOM 108 CA ALA X 6 -6.625 8.187 6.666 1.00 0.00 C ATOM 109 C ALA X 6 -7.390 8.016 5.360 1.00 0.00 C ATOM 110 O ALA X 6 -7.383 6.944 4.756 1.00 0.00 O ATOM 111 CB ALA X 6 -7.375 7.526 7.817 1.00 0.00 C ATOM 0 H ALA X 6 -7.233 10.184 6.810 1.00 0.00 H new ATOM 0 HA ALA X 6 -5.655 7.700 6.564 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -7.529 6.471 7.593 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -6.792 7.621 8.733 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -8.341 8.013 7.949 1.00 0.00 H new ATOM 117 N LEU X 7 -8.033 9.086 4.916 1.00 0.00 N ATOM 118 CA LEU X 7 -8.815 9.055 3.687 1.00 0.00 C ATOM 119 C LEU X 7 -8.010 9.659 2.539 1.00 0.00 C ATOM 120 O LEU X 7 -8.410 10.663 1.944 1.00 0.00 O ATOM 121 CB LEU X 7 -10.142 9.818 3.858 1.00 0.00 C ATOM 122 CG LEU X 7 -11.116 9.266 4.912 1.00 0.00 C ATOM 123 CD1 LEU X 7 -11.224 7.753 4.816 1.00 0.00 C ATOM 124 CD2 LEU X 7 -10.716 9.697 6.317 1.00 0.00 C ATOM 0 H LEU X 7 -8.029 9.989 5.390 1.00 0.00 H new ATOM 0 HA LEU X 7 -9.046 8.015 3.456 1.00 0.00 H new ATOM 0 HB2 LEU X 7 -9.911 10.852 4.114 1.00 0.00 H new ATOM 0 HB3 LEU X 7 -10.653 9.835 2.895 1.00 0.00 H new ATOM 0 HG LEU X 7 -12.100 9.687 4.705 1.00 0.00 H new ATOM 0 HD11 LEU X 7 -11.919 7.389 5.573 1.00 0.00 H new ATOM 0 HD12 LEU X 7 -11.587 7.476 3.826 1.00 0.00 H new ATOM 0 HD13 LEU X 7 -10.243 7.307 4.980 1.00 0.00 H new ATOM 0 HD21 LEU X 7 -11.425 9.290 7.038 1.00 0.00 H new ATOM 0 HD22 LEU X 7 -9.716 9.325 6.541 1.00 0.00 H new ATOM 0 HD23 LEU X 7 -10.720 10.785 6.379 1.00 0.00 H new ATOM 136 N ALA X 8 -6.870 9.038 2.240 1.00 0.00 N ATOM 137 CA ALA X 8 -5.964 9.534 1.213 1.00 0.00 C ATOM 138 C ALA X 8 -4.776 8.596 1.041 1.00 0.00 C ATOM 139 O ALA X 8 -4.538 8.079 -0.047 1.00 0.00 O ATOM 140 CB ALA X 8 -5.469 10.933 1.556 1.00 0.00 C ATOM 0 H ALA X 8 -6.553 8.185 2.700 1.00 0.00 H new ATOM 0 HA ALA X 8 -6.518 9.577 0.275 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -4.794 11.282 0.774 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -6.319 11.611 1.631 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -4.939 10.908 2.508 1.00 0.00 H new ATOM 146 N LYS X 9 -4.049 8.371 2.137 1.00 0.00 N ATOM 147 CA LYS X 9 -2.806 7.593 2.117 1.00 0.00 C ATOM 148 C LYS X 9 -2.985 6.180 1.536 1.00 0.00 C ATOM 149 O LYS X 9 -2.226 5.792 0.650 1.00 0.00 O ATOM 150 CB LYS X 9 -2.201 7.520 3.525 1.00 0.00 C ATOM 151 CG LYS X 9 -0.913 6.713 3.598 1.00 0.00 C ATOM 152 CD LYS X 9 -0.194 6.931 4.918 1.00 0.00 C ATOM 153 CE LYS X 9 0.232 8.382 5.077 1.00 0.00 C ATOM 154 NZ LYS X 9 1.159 8.819 3.997 1.00 0.00 N ATOM 0 H LYS X 9 -4.303 8.721 3.061 1.00 0.00 H new ATOM 0 HA LYS X 9 -2.121 8.117 1.451 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -2.005 8.532 3.879 1.00 0.00 H new ATOM 0 HB3 LYS X 9 -2.933 7.081 4.203 1.00 0.00 H new ATOM 0 HG2 LYS X 9 -1.139 5.654 3.476 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -0.258 6.996 2.774 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -0.848 6.648 5.743 1.00 0.00 H new ATOM 0 HD3 LYS X 9 0.682 6.284 4.970 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -0.652 9.020 5.075 1.00 0.00 H new ATOM 0 HE3 LYS X 9 0.717 8.512 6.044 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 1.593 9.727 4.259 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 1.903 8.104 3.868 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 0.629 8.932 3.109 1.00 0.00 H new ATOM 168 N PRO X 10 -3.970 5.383 2.020 1.00 0.00 N ATOM 169 CA PRO X 10 -4.181 4.007 1.533 1.00 0.00 C ATOM 170 C PRO X 10 -4.369 3.929 0.017 1.00 0.00 C ATOM 171 O PRO X 10 -4.115 2.889 -0.598 1.00 0.00 O ATOM 172 CB PRO X 10 -5.461 3.562 2.244 1.00 0.00 C ATOM 173 CG PRO X 10 -5.529 4.405 3.465 1.00 0.00 C ATOM 174 CD PRO X 10 -4.933 5.731 3.084 1.00 0.00 C ATOM 0 HA PRO X 10 -3.315 3.379 1.741 1.00 0.00 H new ATOM 0 HB2 PRO X 10 -6.337 3.710 1.612 1.00 0.00 H new ATOM 0 HB3 PRO X 10 -5.425 2.502 2.496 1.00 0.00 H new ATOM 0 HG2 PRO X 10 -6.559 4.522 3.802 1.00 0.00 H new ATOM 0 HG3 PRO X 10 -4.975 3.949 4.286 1.00 0.00 H new ATOM 0 HD2 PRO X 10 -5.694 6.425 2.726 1.00 0.00 H new ATOM 0 HD3 PRO X 10 -4.440 6.208 3.931 1.00 0.00 H new ATOM 182 N ALA X 11 -4.818 5.027 -0.575 1.00 0.00 N ATOM 183 CA ALA X 11 -5.026 5.086 -2.012 1.00 0.00 C ATOM 184 C ALA X 11 -3.838 5.743 -2.710 1.00 0.00 C ATOM 185 O ALA X 11 -3.322 5.225 -3.704 1.00 0.00 O ATOM 186 CB ALA X 11 -6.312 5.837 -2.327 1.00 0.00 C ATOM 0 H ALA X 11 -5.045 5.889 -0.080 1.00 0.00 H new ATOM 0 HA ALA X 11 -5.114 4.066 -2.387 1.00 0.00 H new ATOM 0 HB1 ALA X 11 -6.456 5.874 -3.407 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -7.156 5.324 -1.866 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -6.246 6.852 -1.935 1.00 0.00 H new ATOM 192 N LEU X 12 -3.388 6.864 -2.166 1.00 0.00 N ATOM 193 CA LEU X 12 -2.334 7.652 -2.792 1.00 0.00 C ATOM 194 C LEU X 12 -0.956 7.158 -2.357 1.00 0.00 C ATOM 195 O LEU X 12 -0.460 7.526 -1.287 1.00 0.00 O ATOM 196 CB LEU X 12 -2.514 9.137 -2.440 1.00 0.00 C ATOM 197 CG LEU X 12 -1.896 10.151 -3.419 1.00 0.00 C ATOM 198 CD1 LEU X 12 -0.374 10.110 -3.381 1.00 0.00 C ATOM 199 CD2 LEU X 12 -2.398 9.896 -4.833 1.00 0.00 C ATOM 0 H LEU X 12 -3.737 7.250 -1.289 1.00 0.00 H new ATOM 0 HA LEU X 12 -2.405 7.535 -3.873 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.582 9.343 -2.363 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -2.084 9.309 -1.453 1.00 0.00 H new ATOM 0 HG LEU X 12 -2.209 11.147 -3.106 1.00 0.00 H new ATOM 0 HD11 LEU X 12 0.027 10.839 -4.085 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -0.029 10.349 -2.375 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -0.030 9.113 -3.656 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -1.952 10.621 -5.514 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -2.119 8.889 -5.142 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -3.483 9.995 -4.857 1.00 0.00 H new ATOM 211 N LEU X 13 -0.362 6.320 -3.202 1.00 0.00 N ATOM 212 CA LEU X 13 1.000 5.825 -3.011 1.00 0.00 C ATOM 213 C LEU X 13 1.130 5.033 -1.709 1.00 0.00 C ATOM 214 O LEU X 13 1.852 5.425 -0.789 1.00 0.00 O ATOM 215 CB LEU X 13 2.009 6.981 -3.050 1.00 0.00 C ATOM 216 CG LEU X 13 3.483 6.562 -3.102 1.00 0.00 C ATOM 217 CD1 LEU X 13 3.766 5.745 -4.352 1.00 0.00 C ATOM 218 CD2 LEU X 13 4.385 7.786 -3.045 1.00 0.00 C ATOM 0 H LEU X 13 -0.814 5.963 -4.044 1.00 0.00 H new ATOM 0 HA LEU X 13 1.224 5.146 -3.834 1.00 0.00 H new ATOM 0 HB2 LEU X 13 1.793 7.601 -3.921 1.00 0.00 H new ATOM 0 HB3 LEU X 13 1.856 7.605 -2.169 1.00 0.00 H new ATOM 0 HG LEU X 13 3.694 5.938 -2.234 1.00 0.00 H new ATOM 0 HD11 LEU X 13 4.817 5.458 -4.369 1.00 0.00 H new ATOM 0 HD12 LEU X 13 3.145 4.849 -4.349 1.00 0.00 H new ATOM 0 HD13 LEU X 13 3.538 6.341 -5.236 1.00 0.00 H new ATOM 0 HD21 LEU X 13 5.428 7.471 -3.083 1.00 0.00 H new ATOM 0 HD22 LEU X 13 4.171 8.436 -3.894 1.00 0.00 H new ATOM 0 HD23 LEU X 13 4.203 8.329 -2.118 1.00 0.00 H new ATOM 230 N TRP X 14 0.422 3.917 -1.645 1.00 0.00 N ATOM 231 CA TRP X 14 0.507 3.012 -0.509 1.00 0.00 C ATOM 232 C TRP X 14 0.962 1.634 -0.980 1.00 0.00 C ATOM 233 O TRP X 14 1.970 1.105 -0.510 1.00 0.00 O ATOM 234 CB TRP X 14 -0.851 2.920 0.199 1.00 0.00 C ATOM 235 CG TRP X 14 -0.910 1.882 1.274 1.00 0.00 C ATOM 236 CD1 TRP X 14 -0.371 1.962 2.525 1.00 0.00 C ATOM 237 CD2 TRP X 14 -1.562 0.611 1.197 1.00 0.00 C ATOM 238 NE1 TRP X 14 -0.639 0.812 3.228 1.00 0.00 N ATOM 239 CE2 TRP X 14 -1.370 -0.031 2.434 1.00 0.00 C ATOM 240 CE3 TRP X 14 -2.288 -0.048 0.200 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -1.880 -1.297 2.701 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -2.790 -1.306 0.466 1.00 0.00 C ATOM 243 CH2 TRP X 14 -2.585 -1.917 1.707 1.00 0.00 C ATOM 0 H TRP X 14 -0.224 3.614 -2.374 1.00 0.00 H new ATOM 0 HA TRP X 14 1.237 3.398 0.202 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.089 3.891 0.633 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -1.621 2.705 -0.542 1.00 0.00 H new ATOM 0 HD1 TRP X 14 0.185 2.806 2.907 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -0.342 0.618 4.184 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -2.453 0.418 -0.760 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -1.725 -1.773 3.658 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -3.350 -1.827 -0.297 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -2.993 -2.901 1.884 1.00 0.00 H new ATOM 254 N LYS X 15 0.230 1.081 -1.943 1.00 0.00 N ATOM 255 CA LYS X 15 0.513 -0.248 -2.472 1.00 0.00 C ATOM 256 C LYS X 15 1.873 -0.265 -3.164 1.00 0.00 C ATOM 257 O LYS X 15 2.715 -1.125 -2.896 1.00 0.00 O ATOM 258 CB LYS X 15 -0.581 -0.655 -3.467 1.00 0.00 C ATOM 259 CG LYS X 15 -0.645 -2.148 -3.737 1.00 0.00 C ATOM 260 CD LYS X 15 -1.240 -2.892 -2.554 1.00 0.00 C ATOM 261 CE LYS X 15 -1.468 -4.361 -2.872 1.00 0.00 C ATOM 262 NZ LYS X 15 -2.251 -5.037 -1.806 1.00 0.00 N ATOM 0 H LYS X 15 -0.572 1.539 -2.376 1.00 0.00 H new ATOM 0 HA LYS X 15 0.531 -0.958 -1.645 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -1.547 -0.323 -3.085 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -0.414 -0.133 -4.409 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -1.246 -2.334 -4.627 1.00 0.00 H new ATOM 0 HG3 LYS X 15 0.356 -2.527 -3.943 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -0.573 -2.804 -1.696 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -2.186 -2.430 -2.271 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -1.994 -4.451 -3.823 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -0.507 -4.861 -2.991 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -2.387 -6.037 -2.057 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -1.737 -4.973 -0.904 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -3.178 -4.575 -1.710 1.00 0.00 H new ATOM 276 N ALA X 16 2.085 0.714 -4.037 1.00 0.00 N ATOM 277 CA ALA X 16 3.320 0.813 -4.804 1.00 0.00 C ATOM 278 C ALA X 16 4.472 1.334 -3.950 1.00 0.00 C ATOM 279 O ALA X 16 5.637 1.185 -4.308 1.00 0.00 O ATOM 280 CB ALA X 16 3.115 1.715 -6.010 1.00 0.00 C ATOM 0 H ALA X 16 1.412 1.455 -4.231 1.00 0.00 H new ATOM 0 HA ALA X 16 3.583 -0.189 -5.142 1.00 0.00 H new ATOM 0 HB1 ALA X 16 4.044 1.782 -6.576 1.00 0.00 H new ATOM 0 HB2 ALA X 16 2.332 1.301 -6.645 1.00 0.00 H new ATOM 0 HB3 ALA X 16 2.822 2.710 -5.675 1.00 0.00 H new ATOM 286 N LEU X 17 4.146 1.931 -2.811 1.00 0.00 N ATOM 287 CA LEU X 17 5.162 2.504 -1.944 1.00 0.00 C ATOM 288 C LEU X 17 5.737 1.426 -1.046 1.00 0.00 C ATOM 289 O LEU X 17 6.907 1.471 -0.666 1.00 0.00 O ATOM 290 CB LEU X 17 4.571 3.634 -1.100 1.00 0.00 C ATOM 291 CG LEU X 17 5.579 4.382 -0.226 1.00 0.00 C ATOM 292 CD1 LEU X 17 6.610 5.101 -1.085 1.00 0.00 C ATOM 293 CD2 LEU X 17 4.867 5.364 0.688 1.00 0.00 C ATOM 0 H LEU X 17 3.190 2.030 -2.469 1.00 0.00 H new ATOM 0 HA LEU X 17 5.959 2.917 -2.562 1.00 0.00 H new ATOM 0 HB2 LEU X 17 4.088 4.350 -1.765 1.00 0.00 H new ATOM 0 HB3 LEU X 17 3.793 3.220 -0.458 1.00 0.00 H new ATOM 0 HG LEU X 17 6.101 3.652 0.393 1.00 0.00 H new ATOM 0 HD11 LEU X 17 7.317 5.626 -0.442 1.00 0.00 H new ATOM 0 HD12 LEU X 17 7.146 4.374 -1.695 1.00 0.00 H new ATOM 0 HD13 LEU X 17 6.107 5.818 -1.733 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.600 5.887 1.302 1.00 0.00 H new ATOM 0 HD22 LEU X 17 4.316 6.087 0.087 1.00 0.00 H new ATOM 0 HD23 LEU X 17 4.173 4.824 1.332 1.00 0.00 H new ATOM 305 N ALA X 18 4.903 0.436 -0.755 1.00 0.00 N ATOM 306 CA ALA X 18 5.268 -0.658 0.127 1.00 0.00 C ATOM 307 C ALA X 18 6.358 -1.533 -0.486 1.00 0.00 C ATOM 308 O ALA X 18 6.994 -2.324 0.208 1.00 0.00 O ATOM 309 CB ALA X 18 4.040 -1.492 0.455 1.00 0.00 C ATOM 0 H ALA X 18 3.955 0.371 -1.125 1.00 0.00 H new ATOM 0 HA ALA X 18 5.668 -0.231 1.047 1.00 0.00 H new ATOM 0 HB1 ALA X 18 4.322 -2.311 1.117 1.00 0.00 H new ATOM 0 HB2 ALA X 18 3.296 -0.866 0.948 1.00 0.00 H new ATOM 0 HB3 ALA X 18 3.620 -1.898 -0.465 1.00 0.00 H new ATOM 315 N LEU X 19 6.563 -1.399 -1.788 1.00 0.00 N ATOM 316 CA LEU X 19 7.607 -2.153 -2.468 1.00 0.00 C ATOM 317 C LEU X 19 8.787 -1.246 -2.815 1.00 0.00 C ATOM 318 O LEU X 19 9.933 -1.696 -2.858 1.00 0.00 O ATOM 319 CB LEU X 19 7.045 -2.845 -3.719 1.00 0.00 C ATOM 320 CG LEU X 19 6.428 -1.929 -4.779 1.00 0.00 C ATOM 321 CD1 LEU X 19 7.473 -1.485 -5.788 1.00 0.00 C ATOM 322 CD2 LEU X 19 5.280 -2.630 -5.479 1.00 0.00 C ATOM 0 H LEU X 19 6.024 -0.779 -2.392 1.00 0.00 H new ATOM 0 HA LEU X 19 7.971 -2.928 -1.794 1.00 0.00 H new ATOM 0 HB2 LEU X 19 7.848 -3.415 -4.185 1.00 0.00 H new ATOM 0 HB3 LEU X 19 6.287 -3.562 -3.403 1.00 0.00 H new ATOM 0 HG LEU X 19 6.042 -1.041 -4.278 1.00 0.00 H new ATOM 0 HD11 LEU X 19 7.009 -0.835 -6.530 1.00 0.00 H new ATOM 0 HD12 LEU X 19 8.266 -0.941 -5.275 1.00 0.00 H new ATOM 0 HD13 LEU X 19 7.894 -2.359 -6.284 1.00 0.00 H new ATOM 0 HD21 LEU X 19 4.852 -1.966 -6.230 1.00 0.00 H new ATOM 0 HD22 LEU X 19 5.647 -3.535 -5.962 1.00 0.00 H new ATOM 0 HD23 LEU X 19 4.515 -2.893 -4.749 1.00 0.00 H new ATOM 334 N LYS X 20 8.501 0.035 -3.049 1.00 0.00 N ATOM 335 CA LYS X 20 9.542 1.012 -3.356 1.00 0.00 C ATOM 336 C LYS X 20 10.402 1.296 -2.131 1.00 0.00 C ATOM 337 O LYS X 20 11.614 1.088 -2.146 1.00 0.00 O ATOM 338 CB LYS X 20 8.928 2.319 -3.866 1.00 0.00 C ATOM 339 CG LYS X 20 8.611 2.319 -5.351 1.00 0.00 C ATOM 340 CD LYS X 20 8.106 3.684 -5.800 1.00 0.00 C ATOM 341 CE LYS X 20 8.175 3.846 -7.311 1.00 0.00 C ATOM 342 NZ LYS X 20 7.256 2.923 -8.026 1.00 0.00 N ATOM 0 H LYS X 20 7.556 0.419 -3.031 1.00 0.00 H new ATOM 0 HA LYS X 20 10.172 0.587 -4.137 1.00 0.00 H new ATOM 0 HB2 LYS X 20 8.012 2.518 -3.310 1.00 0.00 H new ATOM 0 HB3 LYS X 20 9.615 3.138 -3.652 1.00 0.00 H new ATOM 0 HG2 LYS X 20 9.504 2.053 -5.917 1.00 0.00 H new ATOM 0 HG3 LYS X 20 7.859 1.560 -5.566 1.00 0.00 H new ATOM 0 HD2 LYS X 20 7.077 3.818 -5.467 1.00 0.00 H new ATOM 0 HD3 LYS X 20 8.699 4.465 -5.324 1.00 0.00 H new ATOM 0 HE2 LYS X 20 7.929 4.875 -7.574 1.00 0.00 H new ATOM 0 HE3 LYS X 20 9.197 3.667 -7.646 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 7.341 3.073 -9.052 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 7.506 1.939 -7.798 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 6.277 3.109 -7.729 1.00 0.00 H new ATOM 356 N LEU X 21 9.764 1.760 -1.068 1.00 0.00 N ATOM 357 CA LEU X 21 10.475 2.113 0.150 1.00 0.00 C ATOM 358 C LEU X 21 10.183 1.095 1.241 1.00 0.00 C ATOM 359 O LEU X 21 10.412 1.356 2.427 1.00 0.00 O ATOM 360 CB LEU X 21 10.081 3.521 0.608 1.00 0.00 C ATOM 361 CG LEU X 21 10.375 4.639 -0.396 1.00 0.00 C ATOM 362 CD1 LEU X 21 9.963 5.989 0.173 1.00 0.00 C ATOM 363 CD2 LEU X 21 11.851 4.644 -0.765 1.00 0.00 C ATOM 0 H LEU X 21 8.755 1.901 -1.024 1.00 0.00 H new ATOM 0 HA LEU X 21 11.546 2.105 -0.054 1.00 0.00 H new ATOM 0 HB2 LEU X 21 9.014 3.527 0.833 1.00 0.00 H new ATOM 0 HB3 LEU X 21 10.604 3.743 1.538 1.00 0.00 H new ATOM 0 HG LEU X 21 9.793 4.455 -1.299 1.00 0.00 H new ATOM 0 HD11 LEU X 21 10.179 6.772 -0.554 1.00 0.00 H new ATOM 0 HD12 LEU X 21 8.895 5.981 0.391 1.00 0.00 H new ATOM 0 HD13 LEU X 21 10.519 6.182 1.090 1.00 0.00 H new ATOM 0 HD21 LEU X 21 12.045 5.444 -1.479 1.00 0.00 H new ATOM 0 HD22 LEU X 21 12.450 4.805 0.132 1.00 0.00 H new ATOM 0 HD23 LEU X 21 12.118 3.686 -1.212 1.00 0.00 H new ATOM 375 N LYS X 22 9.676 -0.062 0.817 1.00 0.00 N ATOM 376 CA LYS X 22 9.353 -1.163 1.717 1.00 0.00 C ATOM 377 C LYS X 22 8.334 -0.742 2.772 1.00 0.00 C ATOM 378 O LYS X 22 7.547 0.187 2.557 1.00 0.00 O ATOM 379 CB LYS X 22 10.621 -1.710 2.381 1.00 0.00 C ATOM 380 CG LYS X 22 11.501 -2.517 1.442 1.00 0.00 C ATOM 381 CD LYS X 22 12.710 -3.083 2.166 1.00 0.00 C ATOM 382 CE LYS X 22 13.534 -3.983 1.258 1.00 0.00 C ATOM 383 NZ LYS X 22 14.041 -3.265 0.058 1.00 0.00 N ATOM 0 H LYS X 22 9.478 -0.260 -0.164 1.00 0.00 H new ATOM 0 HA LYS X 22 8.904 -1.956 1.119 1.00 0.00 H new ATOM 0 HB2 LYS X 22 11.199 -0.877 2.781 1.00 0.00 H new ATOM 0 HB3 LYS X 22 10.337 -2.336 3.227 1.00 0.00 H new ATOM 0 HG2 LYS X 22 10.921 -3.331 1.007 1.00 0.00 H new ATOM 0 HG3 LYS X 22 11.831 -1.885 0.618 1.00 0.00 H new ATOM 0 HD2 LYS X 22 13.332 -2.266 2.531 1.00 0.00 H new ATOM 0 HD3 LYS X 22 12.381 -3.648 3.038 1.00 0.00 H new ATOM 0 HE2 LYS X 22 14.376 -4.388 1.819 1.00 0.00 H new ATOM 0 HE3 LYS X 22 12.926 -4.830 0.941 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 14.718 -3.871 -0.449 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 13.245 -3.034 -0.570 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 14.515 -2.388 0.353 1.00 0.00 H new ATOM 397 N LYS X 23 8.359 -1.441 3.902 1.00 0.00 N ATOM 398 CA LYS X 23 7.417 -1.226 4.993 1.00 0.00 C ATOM 399 C LYS X 23 6.008 -1.650 4.578 1.00 0.00 C ATOM 400 O LYS X 23 5.131 -0.821 4.329 1.00 0.00 O ATOM 401 CB LYS X 23 7.442 0.235 5.477 1.00 0.00 C ATOM 402 CG LYS X 23 6.576 0.482 6.700 1.00 0.00 C ATOM 403 CD LYS X 23 6.919 -0.491 7.815 1.00 0.00 C ATOM 404 CE LYS X 23 5.957 -0.373 8.980 1.00 0.00 C ATOM 405 NZ LYS X 23 6.135 -1.490 9.938 1.00 0.00 N ATOM 0 H LYS X 23 9.039 -2.178 4.087 1.00 0.00 H new ATOM 0 HA LYS X 23 7.725 -1.850 5.832 1.00 0.00 H new ATOM 0 HB2 LYS X 23 8.470 0.516 5.706 1.00 0.00 H new ATOM 0 HB3 LYS X 23 7.107 0.884 4.667 1.00 0.00 H new ATOM 0 HG2 LYS X 23 6.717 1.505 7.049 1.00 0.00 H new ATOM 0 HG3 LYS X 23 5.524 0.378 6.432 1.00 0.00 H new ATOM 0 HD2 LYS X 23 6.898 -1.510 7.428 1.00 0.00 H new ATOM 0 HD3 LYS X 23 7.935 -0.303 8.162 1.00 0.00 H new ATOM 0 HE2 LYS X 23 6.116 0.577 9.491 1.00 0.00 H new ATOM 0 HE3 LYS X 23 4.932 -0.368 8.609 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 5.463 -1.383 10.725 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 5.960 -2.394 9.454 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 7.107 -1.478 10.308 1.00 0.00 H new