USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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 : A 1 GLY N :NH3+ -122:sc= 0.105 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc=-0.00858 X(o=-0.0086,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.877 -9.850 3.973 1.00 0.00 N ATOM 2 CA GLY A 1 -15.334 -8.504 3.676 1.00 0.00 C ATOM 3 C GLY A 1 -15.566 -8.322 2.174 1.00 0.00 C ATOM 4 O GLY A 1 -15.222 -9.196 1.380 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.535 -10.300 4.641 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.841 -10.406 3.095 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.928 -9.809 4.396 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.258 -8.302 4.217 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.596 -7.781 4.024 1.00 0.00 H new ATOM 8 N LEU A 2 -16.149 -7.183 1.831 1.00 0.00 N ATOM 9 CA LEU A 2 -16.444 -6.882 0.441 1.00 0.00 C ATOM 10 C LEU A 2 -15.265 -6.126 -0.173 1.00 0.00 C ATOM 11 O LEU A 2 -14.528 -5.438 0.532 1.00 0.00 O ATOM 12 CB LEU A 2 -17.778 -6.142 0.324 1.00 0.00 C ATOM 13 CG LEU A 2 -18.982 -6.823 0.978 1.00 0.00 C ATOM 14 CD1 LEU A 2 -20.230 -5.943 0.878 1.00 0.00 C ATOM 15 CD2 LEU A 2 -19.213 -8.215 0.386 1.00 0.00 C ATOM 0 H LEU A 2 -16.425 -6.457 2.492 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.566 -7.802 -0.131 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.662 -5.152 0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -17.998 -5.996 -0.733 1.00 0.00 H new ATOM 0 HG LEU A 2 -18.766 -6.956 2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -21.071 -6.450 1.350 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -20.048 -4.995 1.383 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -20.461 -5.757 -0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -20.074 -8.677 0.868 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -19.399 -8.129 -0.684 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -18.330 -8.832 0.552 1.00 0.00 H new ATOM 27 N PHE A 3 -15.122 -6.278 -1.482 1.00 0.00 N ATOM 28 CA PHE A 3 -14.061 -5.596 -2.204 1.00 0.00 C ATOM 29 C PHE A 3 -14.219 -4.077 -2.104 1.00 0.00 C ATOM 30 O PHE A 3 -13.231 -3.354 -1.979 1.00 0.00 O ATOM 31 CB PHE A 3 -14.178 -6.013 -3.671 1.00 0.00 C ATOM 32 CG PHE A 3 -13.149 -5.352 -4.590 1.00 0.00 C ATOM 33 CD1 PHE A 3 -11.833 -5.685 -4.488 1.00 0.00 C ATOM 34 CD2 PHE A 3 -13.549 -4.433 -5.508 1.00 0.00 C ATOM 35 CE1 PHE A 3 -10.878 -5.072 -5.341 1.00 0.00 C ATOM 36 CE2 PHE A 3 -12.592 -3.820 -6.361 1.00 0.00 C ATOM 37 CZ PHE A 3 -11.278 -4.152 -6.260 1.00 0.00 C ATOM 0 H PHE A 3 -15.724 -6.864 -2.061 1.00 0.00 H new ATOM 0 HA PHE A 3 -13.092 -5.863 -1.781 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -14.069 -7.095 -3.740 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -15.179 -5.770 -4.029 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.516 -6.415 -3.758 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -14.593 -4.169 -5.589 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -9.834 -5.336 -5.260 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -12.909 -3.089 -7.090 1.00 0.00 H new ATOM 0 HZ PHE A 3 -10.552 -3.686 -6.909 1.00 0.00 H new ATOM 47 N GLY A 4 -15.467 -3.638 -2.161 1.00 0.00 N ATOM 48 CA GLY A 4 -15.766 -2.218 -2.096 1.00 0.00 C ATOM 49 C GLY A 4 -15.301 -1.621 -0.765 1.00 0.00 C ATOM 50 O GLY A 4 -14.761 -0.517 -0.732 1.00 0.00 O ATOM 0 H GLY A 4 -16.284 -4.242 -2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.276 -1.701 -2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.838 -2.063 -2.214 1.00 0.00 H new ATOM 54 N LYS A 5 -15.532 -2.377 0.298 1.00 0.00 N ATOM 55 CA LYS A 5 -15.180 -1.920 1.632 1.00 0.00 C ATOM 56 C LYS A 5 -13.659 -1.953 1.792 1.00 0.00 C ATOM 57 O LYS A 5 -13.055 -0.968 2.215 1.00 0.00 O ATOM 58 CB LYS A 5 -15.927 -2.732 2.691 1.00 0.00 C ATOM 59 CG LYS A 5 -17.424 -2.417 2.668 1.00 0.00 C ATOM 60 CD LYS A 5 -18.183 -3.281 3.678 1.00 0.00 C ATOM 61 CE LYS A 5 -19.642 -2.836 3.794 1.00 0.00 C ATOM 62 NZ LYS A 5 -20.344 -3.627 4.829 1.00 0.00 N ATOM 0 H LYS A 5 -15.959 -3.303 0.263 1.00 0.00 H new ATOM 0 HA LYS A 5 -15.494 -0.886 1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -15.773 -3.796 2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.520 -2.511 3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -17.581 -1.363 2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -17.820 -2.589 1.667 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -18.141 -4.326 3.372 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.700 -3.215 4.653 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -19.686 -1.776 4.045 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -20.143 -2.957 2.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -21.333 -3.312 4.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -20.318 -4.635 4.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.875 -3.491 5.747 1.00 0.00 H new ATOM 76 N LEU A 6 -13.083 -3.094 1.446 1.00 0.00 N ATOM 77 CA LEU A 6 -11.637 -3.234 1.449 1.00 0.00 C ATOM 78 C LEU A 6 -11.009 -2.010 0.781 1.00 0.00 C ATOM 79 O LEU A 6 -10.087 -1.405 1.325 1.00 0.00 O ATOM 80 CB LEU A 6 -11.226 -4.563 0.810 1.00 0.00 C ATOM 81 CG LEU A 6 -11.390 -5.807 1.686 1.00 0.00 C ATOM 82 CD1 LEU A 6 -11.398 -7.078 0.836 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.318 -5.854 2.778 1.00 0.00 C ATOM 0 H LEU A 6 -13.592 -3.931 1.161 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.260 -3.268 2.471 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.811 -4.703 -0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.181 -4.491 0.508 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.357 -5.748 2.186 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.516 -7.947 1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -12.226 -7.037 0.128 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.458 -7.157 0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.457 -6.748 3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.330 -5.879 2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.402 -4.969 3.409 1.00 0.00 H new ATOM 95 N ILE A 7 -11.534 -1.681 -0.391 1.00 0.00 N ATOM 96 CA ILE A 7 -10.951 -0.627 -1.202 1.00 0.00 C ATOM 97 C ILE A 7 -11.137 0.717 -0.494 1.00 0.00 C ATOM 98 O ILE A 7 -10.200 1.510 -0.403 1.00 0.00 O ATOM 99 CB ILE A 7 -11.527 -0.660 -2.619 1.00 0.00 C ATOM 100 CG1 ILE A 7 -10.938 -1.820 -3.425 1.00 0.00 C ATOM 101 CG2 ILE A 7 -11.331 0.685 -3.323 1.00 0.00 C ATOM 102 CD1 ILE A 7 -9.564 -1.452 -3.990 1.00 0.00 C ATOM 0 H ILE A 7 -12.357 -2.126 -0.797 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.878 -0.783 -1.315 1.00 0.00 H new ATOM 0 HB ILE A 7 -12.601 -0.832 -2.546 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.850 -2.701 -2.790 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.613 -2.081 -4.240 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.749 0.634 -4.328 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.837 1.468 -2.759 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.267 0.912 -3.384 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.167 -2.293 -4.558 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.660 -0.585 -4.644 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.885 -1.215 -3.171 1.00 0.00 H new ATOM 114 N LYS A 8 -12.351 0.932 -0.011 1.00 0.00 N ATOM 115 CA LYS A 8 -12.646 2.119 0.772 1.00 0.00 C ATOM 116 C LYS A 8 -11.534 2.334 1.802 1.00 0.00 C ATOM 117 O LYS A 8 -11.017 3.441 1.941 1.00 0.00 O ATOM 118 CB LYS A 8 -14.043 2.023 1.388 1.00 0.00 C ATOM 119 CG LYS A 8 -14.474 3.364 1.985 1.00 0.00 C ATOM 120 CD LYS A 8 -15.051 4.284 0.907 1.00 0.00 C ATOM 121 CE LYS A 8 -15.530 5.605 1.511 1.00 0.00 C ATOM 122 NZ LYS A 8 -16.067 6.494 0.457 1.00 0.00 N ATOM 0 H LYS A 8 -13.143 0.303 -0.147 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.665 3.001 0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.759 1.713 0.627 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -14.050 1.257 2.163 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -15.219 3.197 2.763 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.620 3.846 2.460 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.293 4.481 0.148 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.882 3.787 0.406 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.299 5.412 2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.704 6.098 2.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.387 7.386 0.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.323 6.693 -0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.869 6.029 -0.014 1.00 0.00 H new ATOM 136 N LYS A 9 -11.200 1.257 2.497 1.00 0.00 N ATOM 137 CA LYS A 9 -10.289 1.349 3.627 1.00 0.00 C ATOM 138 C LYS A 9 -8.848 1.383 3.113 1.00 0.00 C ATOM 139 O LYS A 9 -7.987 2.025 3.713 1.00 0.00 O ATOM 140 CB LYS A 9 -10.561 0.222 4.625 1.00 0.00 C ATOM 141 CG LYS A 9 -11.950 0.365 5.250 1.00 0.00 C ATOM 142 CD LYS A 9 -11.952 1.435 6.343 1.00 0.00 C ATOM 143 CE LYS A 9 -13.276 1.433 7.110 1.00 0.00 C ATOM 144 NZ LYS A 9 -13.283 2.500 8.135 1.00 0.00 N ATOM 0 H LYS A 9 -11.543 0.317 2.300 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.453 2.276 4.176 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.483 -0.741 4.121 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.803 0.234 5.408 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.674 0.627 4.479 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.263 -0.590 5.671 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.128 1.256 7.033 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.787 2.416 5.897 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.105 1.581 6.417 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.426 0.463 7.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.189 2.484 8.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.504 2.342 8.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.161 3.425 7.675 1.00 0.00 H new ATOM 158 N PHE A 10 -8.630 0.683 2.010 1.00 0.00 N ATOM 159 CA PHE A 10 -7.280 0.432 1.538 1.00 0.00 C ATOM 160 C PHE A 10 -7.199 0.554 0.015 1.00 0.00 C ATOM 161 O PHE A 10 -6.913 -0.424 -0.676 1.00 0.00 O ATOM 162 CB PHE A 10 -6.924 -1.001 1.943 1.00 0.00 C ATOM 163 CG PHE A 10 -7.139 -1.300 3.427 1.00 0.00 C ATOM 164 CD1 PHE A 10 -6.417 -0.632 4.366 1.00 0.00 C ATOM 165 CD2 PHE A 10 -8.051 -2.234 3.808 1.00 0.00 C ATOM 166 CE1 PHE A 10 -6.616 -0.909 5.745 1.00 0.00 C ATOM 167 CE2 PHE A 10 -8.250 -2.511 5.187 1.00 0.00 C ATOM 168 CZ PHE A 10 -7.528 -1.843 6.126 1.00 0.00 C ATOM 0 H PHE A 10 -9.366 0.282 1.429 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.594 1.160 1.970 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.524 -1.694 1.353 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.880 -1.190 1.693 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.692 0.109 4.063 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.624 -2.765 3.062 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.043 -0.378 6.491 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.975 -3.252 5.490 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.679 -2.054 7.174 1.00 0.00 H new ATOM 178 N GLY A 11 -7.456 1.762 -0.464 1.00 0.00 N ATOM 179 CA GLY A 11 -7.246 2.070 -1.868 1.00 0.00 C ATOM 180 C GLY A 11 -5.762 1.995 -2.231 1.00 0.00 C ATOM 181 O GLY A 11 -5.087 3.021 -2.314 1.00 0.00 O ATOM 0 H GLY A 11 -7.808 2.539 0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.811 1.371 -2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.627 3.068 -2.086 1.00 0.00 H new ATOM 185 N ARG A 12 -5.296 0.772 -2.435 1.00 0.00 N ATOM 186 CA ARG A 12 -3.902 0.550 -2.781 1.00 0.00 C ATOM 187 C ARG A 12 -2.988 1.112 -1.690 1.00 0.00 C ATOM 188 O ARG A 12 -1.855 1.502 -1.964 1.00 0.00 O ATOM 189 CB ARG A 12 -3.554 1.209 -4.117 1.00 0.00 C ATOM 190 CG ARG A 12 -4.515 0.757 -5.219 1.00 0.00 C ATOM 191 CD ARG A 12 -4.107 1.339 -6.574 1.00 0.00 C ATOM 192 NE ARG A 12 -5.079 0.929 -7.613 1.00 0.00 N ATOM 193 CZ ARG A 12 -5.013 1.311 -8.895 1.00 0.00 C ATOM 194 NH1 ARG A 12 -4.007 2.093 -9.311 1.00 0.00 N ATOM 195 NH2 ARG A 12 -5.954 0.913 -9.762 1.00 0.00 N ATOM 0 H ARG A 12 -5.859 -0.076 -2.367 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.750 -0.526 -2.869 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.598 2.293 -4.014 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.531 0.956 -4.396 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.524 -0.332 -5.275 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.529 1.072 -4.974 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.063 2.426 -6.514 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.108 0.994 -6.842 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.847 0.318 -7.335 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.291 2.397 -8.651 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.957 2.384 -10.287 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.721 0.319 -9.446 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.904 1.204 -10.738 1.00 0.00 H new ATOM 209 N LYS A 13 -3.517 1.135 -0.475 1.00 0.00 N ATOM 210 CA LYS A 13 -2.736 1.564 0.672 1.00 0.00 C ATOM 211 C LYS A 13 -1.752 0.458 1.058 1.00 0.00 C ATOM 212 O LYS A 13 -0.616 0.737 1.440 1.00 0.00 O ATOM 213 CB LYS A 13 -3.656 1.995 1.817 1.00 0.00 C ATOM 214 CG LYS A 13 -4.452 3.246 1.439 1.00 0.00 C ATOM 215 CD LYS A 13 -3.627 4.513 1.672 1.00 0.00 C ATOM 216 CE LYS A 13 -4.450 5.766 1.373 1.00 0.00 C ATOM 217 NZ LYS A 13 -3.639 6.985 1.595 1.00 0.00 N ATOM 0 H LYS A 13 -4.477 0.864 -0.261 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.144 2.444 0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.341 1.184 2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.063 2.193 2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.750 3.189 0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.368 3.291 2.029 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.279 4.540 2.705 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.741 4.496 1.038 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.802 5.739 0.342 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.333 5.789 2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.213 7.827 1.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.324 7.017 2.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.809 6.969 0.968 1.00 0.00 H new ATOM 231 N ALA A 14 -2.224 -0.775 0.944 1.00 0.00 N ATOM 232 CA ALA A 14 -1.387 -1.926 1.236 1.00 0.00 C ATOM 233 C ALA A 14 -0.217 -1.963 0.252 1.00 0.00 C ATOM 234 O ALA A 14 0.907 -2.294 0.629 1.00 0.00 O ATOM 235 CB ALA A 14 -2.234 -3.200 1.184 1.00 0.00 C ATOM 0 H ALA A 14 -3.175 -1.002 0.654 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.970 -1.853 2.241 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.606 -4.064 1.403 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.033 -3.136 1.922 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.667 -3.309 0.189 1.00 0.00 H new ATOM 241 N ILE A 15 -0.520 -1.622 -0.992 1.00 0.00 N ATOM 242 CA ILE A 15 0.486 -1.641 -2.040 1.00 0.00 C ATOM 243 C ILE A 15 1.462 -0.484 -1.826 1.00 0.00 C ATOM 244 O ILE A 15 2.675 -0.660 -1.937 1.00 0.00 O ATOM 245 CB ILE A 15 -0.177 -1.639 -3.419 1.00 0.00 C ATOM 246 CG1 ILE A 15 -0.987 -2.917 -3.641 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.857 -1.417 -4.525 1.00 0.00 C ATOM 248 CD1 ILE A 15 -1.988 -2.742 -4.785 1.00 0.00 C ATOM 0 H ILE A 15 -1.449 -1.331 -1.298 1.00 0.00 H new ATOM 0 HA ILE A 15 1.068 -2.562 -1.992 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.876 -0.804 -3.459 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.313 -3.744 -3.866 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.518 -3.179 -2.726 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.359 -1.420 -5.495 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.351 -0.457 -4.374 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.599 -2.215 -4.495 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.550 -3.666 -4.921 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.675 -1.931 -4.546 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.452 -2.505 -5.704 1.00 0.00 H new ATOM 260 N SER A 16 0.898 0.676 -1.521 1.00 0.00 N ATOM 261 CA SER A 16 1.705 1.863 -1.293 1.00 0.00 C ATOM 262 C SER A 16 2.692 1.613 -0.152 1.00 0.00 C ATOM 263 O SER A 16 3.861 1.985 -0.244 1.00 0.00 O ATOM 264 CB SER A 16 0.824 3.074 -0.976 1.00 0.00 C ATOM 265 OG SER A 16 1.596 4.250 -0.749 1.00 0.00 O ATOM 0 H SER A 16 -0.108 0.819 -1.427 1.00 0.00 H new ATOM 0 HA SER A 16 2.261 2.080 -2.205 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.134 3.247 -1.802 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.219 2.862 -0.095 1.00 0.00 H new ATOM 0 HG SER A 16 0.998 5.001 -0.551 1.00 0.00 H new ATOM 271 N TYR A 17 2.187 0.983 0.899 1.00 0.00 N ATOM 272 CA TYR A 17 3.002 0.706 2.069 1.00 0.00 C ATOM 273 C TYR A 17 4.071 -0.344 1.758 1.00 0.00 C ATOM 274 O TYR A 17 5.180 -0.280 2.284 1.00 0.00 O ATOM 275 CB TYR A 17 2.047 0.147 3.127 1.00 0.00 C ATOM 276 CG TYR A 17 2.729 -0.231 4.443 1.00 0.00 C ATOM 277 CD1 TYR A 17 2.975 0.736 5.395 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.096 -1.540 4.677 1.00 0.00 C ATOM 279 CE1 TYR A 17 3.616 0.380 6.634 1.00 0.00 C ATOM 280 CE2 TYR A 17 3.737 -1.897 5.917 1.00 0.00 C ATOM 281 CZ TYR A 17 3.965 -0.919 6.834 1.00 0.00 C ATOM 282 OH TYR A 17 4.571 -1.255 8.004 1.00 0.00 O ATOM 0 H TYR A 17 1.223 0.657 0.964 1.00 0.00 H new ATOM 0 HA TYR A 17 3.513 1.609 2.402 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.273 0.887 3.330 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.548 -0.733 2.722 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.687 1.760 5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.903 -2.297 3.931 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.815 1.128 7.388 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.030 -2.918 6.114 1.00 0.00 H new ATOM 0 HH TYR A 17 4.762 -2.216 8.009 1.00 0.00 H new ATOM 292 N ALA A 18 3.697 -1.287 0.905 1.00 0.00 N ATOM 293 CA ALA A 18 4.611 -2.344 0.510 1.00 0.00 C ATOM 294 C ALA A 18 5.778 -1.738 -0.274 1.00 0.00 C ATOM 295 O ALA A 18 6.923 -2.153 -0.110 1.00 0.00 O ATOM 296 CB ALA A 18 3.854 -3.401 -0.296 1.00 0.00 C ATOM 0 H ALA A 18 2.773 -1.340 0.477 1.00 0.00 H new ATOM 0 HA ALA A 18 5.025 -2.839 1.388 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.541 -4.194 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.056 -3.822 0.315 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.425 -2.941 -1.186 1.00 0.00 H new ATOM 302 N VAL A 19 5.444 -0.764 -1.108 1.00 0.00 N ATOM 303 CA VAL A 19 6.437 -0.146 -1.972 1.00 0.00 C ATOM 304 C VAL A 19 7.324 0.782 -1.138 1.00 0.00 C ATOM 305 O VAL A 19 8.530 0.862 -1.364 1.00 0.00 O ATOM 306 CB VAL A 19 5.747 0.571 -3.134 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.720 1.502 -3.859 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.122 -0.434 -4.104 1.00 0.00 C ATOM 0 H VAL A 19 4.501 -0.388 -1.204 1.00 0.00 H new ATOM 0 HA VAL A 19 7.084 -0.904 -2.414 1.00 0.00 H new ATOM 0 HB VAL A 19 4.944 1.182 -2.722 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.204 1.999 -4.680 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.096 2.250 -3.161 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.554 0.921 -4.253 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.638 0.101 -4.921 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.900 -1.083 -4.506 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.383 -1.037 -3.577 1.00 0.00 H new ATOM 318 N LYS A 20 6.691 1.461 -0.192 1.00 0.00 N ATOM 319 CA LYS A 20 7.404 2.391 0.666 1.00 0.00 C ATOM 320 C LYS A 20 8.298 1.608 1.629 1.00 0.00 C ATOM 321 O LYS A 20 9.377 2.071 1.996 1.00 0.00 O ATOM 322 CB LYS A 20 6.424 3.333 1.366 1.00 0.00 C ATOM 323 CG LYS A 20 5.857 4.364 0.385 1.00 0.00 C ATOM 324 CD LYS A 20 6.831 5.527 0.191 1.00 0.00 C ATOM 325 CE LYS A 20 6.182 6.655 -0.615 1.00 0.00 C ATOM 326 NZ LYS A 20 5.398 7.542 0.274 1.00 0.00 N ATOM 0 H LYS A 20 5.692 1.385 -0.001 1.00 0.00 H new ATOM 0 HA LYS A 20 8.057 3.031 0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.609 2.756 1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.929 3.845 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.658 3.887 -0.575 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.904 4.741 0.757 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.150 5.906 1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.726 5.175 -0.323 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.951 7.232 -1.128 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.533 6.234 -1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.964 8.302 -0.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.652 6.991 0.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.026 7.958 0.991 1.00 0.00 H new ATOM 340 N LYS A 21 7.817 0.435 2.011 1.00 0.00 N ATOM 341 CA LYS A 21 8.562 -0.421 2.919 1.00 0.00 C ATOM 342 C LYS A 21 9.756 -1.025 2.178 1.00 0.00 C ATOM 343 O LYS A 21 10.705 -1.498 2.803 1.00 0.00 O ATOM 344 CB LYS A 21 7.639 -1.464 3.551 1.00 0.00 C ATOM 345 CG LYS A 21 8.400 -2.335 4.553 1.00 0.00 C ATOM 346 CD LYS A 21 7.439 -3.207 5.364 1.00 0.00 C ATOM 347 CE LYS A 21 8.203 -4.100 6.343 1.00 0.00 C ATOM 348 NZ LYS A 21 8.787 -5.263 5.638 1.00 0.00 N ATOM 0 H LYS A 21 6.920 0.056 1.708 1.00 0.00 H new ATOM 0 HA LYS A 21 8.962 0.161 3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.811 -0.965 4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.207 -2.092 2.772 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.111 -2.968 4.023 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.977 -1.701 5.226 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.742 -2.573 5.912 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.846 -3.825 4.690 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.994 -3.526 6.827 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.532 -4.444 7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.302 -5.858 6.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.027 -5.819 5.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.443 -4.930 4.903 1.00 0.00 H new ATOM 362 N ALA A 22 9.672 -0.991 0.856 1.00 0.00 N ATOM 363 CA ALA A 22 10.663 -1.654 0.025 1.00 0.00 C ATOM 364 C ALA A 22 11.076 -0.717 -1.111 1.00 0.00 C ATOM 365 O ALA A 22 11.249 -1.153 -2.249 1.00 0.00 O ATOM 366 CB ALA A 22 10.097 -2.979 -0.488 1.00 0.00 C ATOM 0 H ALA A 22 8.933 -0.514 0.340 1.00 0.00 H new ATOM 0 HA ALA A 22 11.557 -1.886 0.604 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.841 -3.475 -1.111 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.846 -3.619 0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.200 -2.788 -1.077 1.00 0.00 H new ATOM 372 N ARG A 23 11.223 0.554 -0.765 1.00 0.00 N ATOM 373 CA ARG A 23 11.679 1.543 -1.726 1.00 0.00 C ATOM 374 C ARG A 23 13.193 1.435 -1.922 1.00 0.00 C ATOM 375 O ARG A 23 13.696 1.645 -3.025 1.00 0.00 O ATOM 376 CB ARG A 23 11.332 2.961 -1.265 1.00 0.00 C ATOM 377 CG ARG A 23 11.568 3.976 -2.385 1.00 0.00 C ATOM 378 CD ARG A 23 11.091 5.369 -1.972 1.00 0.00 C ATOM 379 NE ARG A 23 11.369 6.340 -3.054 1.00 0.00 N ATOM 380 CZ ARG A 23 12.533 6.987 -3.201 1.00 0.00 C ATOM 381 NH1 ARG A 23 13.580 6.668 -2.427 1.00 0.00 N ATOM 382 NH2 ARG A 23 12.651 7.952 -4.123 1.00 0.00 N ATOM 0 H ARG A 23 11.034 0.921 0.168 1.00 0.00 H new ATOM 0 HA ARG A 23 11.172 1.345 -2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.290 2.999 -0.949 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.938 3.224 -0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.629 4.010 -2.632 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.041 3.659 -3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.023 5.348 -1.757 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.595 5.678 -1.056 1.00 0.00 H new ATOM 0 HE ARG A 23 10.628 6.528 -3.730 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.491 5.933 -1.726 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.466 7.161 -2.539 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.855 8.194 -4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.537 8.445 -4.235 1.00 0.00 H new ATOM 396 N GLY A 24 13.876 1.107 -0.835 1.00 0.00 N ATOM 397 CA GLY A 24 15.320 0.948 -0.878 1.00 0.00 C ATOM 398 C GLY A 24 15.721 -0.497 -0.572 1.00 0.00 C ATOM 399 O GLY A 24 16.525 -0.745 0.324 1.00 0.00 O ATOM 0 H GLY A 24 13.456 0.947 0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 24 15.692 1.232 -1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 24 15.785 1.619 -0.156 1.00 0.00 H new ATOM 403 N LYS A 25 15.141 -1.412 -1.336 1.00 0.00 N ATOM 404 CA LYS A 25 15.436 -2.825 -1.164 1.00 0.00 C ATOM 405 C LYS A 25 16.589 -3.217 -2.089 1.00 0.00 C ATOM 406 O LYS A 25 17.113 -4.326 -1.998 1.00 0.00 O ATOM 407 CB LYS A 25 14.172 -3.663 -1.366 1.00 0.00 C ATOM 408 CG LYS A 25 13.722 -3.633 -2.828 1.00 0.00 C ATOM 409 CD LYS A 25 13.922 -4.997 -3.492 1.00 0.00 C ATOM 410 CE LYS A 25 13.451 -4.973 -4.947 1.00 0.00 C ATOM 411 NZ LYS A 25 13.720 -6.273 -5.601 1.00 0.00 N ATOM 0 H LYS A 25 14.469 -1.203 -2.075 1.00 0.00 H new ATOM 0 HA LYS A 25 15.764 -3.025 -0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.361 -4.692 -1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.374 -3.283 -0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.671 -3.349 -2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 25 14.286 -2.874 -3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.975 -5.274 -3.452 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.371 -5.758 -2.940 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.384 -4.753 -4.986 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.961 -4.175 -5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.394 -6.239 -6.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.741 -6.467 -5.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.214 -7.028 -5.095 1.00 0.00 H new ATOM 425 N HIS A 26 16.949 -2.287 -2.961 1.00 0.00 N ATOM 426 CA HIS A 26 18.049 -2.511 -3.884 1.00 0.00 C ATOM 427 C HIS A 26 17.730 -3.711 -4.778 1.00 0.00 C ATOM 428 O HIS A 26 16.581 -3.981 -5.037 1.00 0.00 O ATOM 429 CB HIS A 26 19.370 -2.667 -3.129 1.00 0.00 C ATOM 430 CG HIS A 26 19.564 -1.664 -2.018 1.00 0.00 C ATOM 431 ND1 HIS A 26 19.355 -1.971 -0.685 1.00 0.00 N ATOM 432 CD2 HIS A 26 19.951 -0.357 -2.055 1.00 0.00 C ATOM 433 CE1 HIS A 26 19.607 -0.891 0.038 1.00 0.00 C ATOM 434 NE2 HIS A 26 19.976 0.109 -0.812 1.00 0.00 N ATOM 435 OXT HIS A 26 18.772 -4.357 -5.192 1.00 0.00 O ATOM 0 H HIS A 26 16.498 -1.376 -3.048 1.00 0.00 H new ATOM 0 HA HIS A 26 18.170 -1.642 -4.530 1.00 0.00 H new ATOM 0 HB2 HIS A 26 19.421 -3.672 -2.710 1.00 0.00 H new ATOM 0 HB3 HIS A 26 20.194 -2.574 -3.836 1.00 0.00 H new ATOM 0 HD2 HIS A 26 20.196 0.204 -2.945 1.00 0.00 H new ATOM 0 HE1 HIS A 26 19.533 -0.815 1.113 1.00 0.00 H new ATOM 0 HE2 HIS A 26 20.229 1.058 -0.538 1.00 0.00 H new TER 444 HIS A 26