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+ -106:sc= 0.0899 (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 84:sc= 1.08 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= -0.139 X(o=-0.14,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.184 -6.046 1.232 1.00 0.00 N ATOM 2 CA GLY A 1 -21.038 -5.310 0.726 1.00 0.00 C ATOM 3 C GLY A 1 -19.727 -5.982 1.140 1.00 0.00 C ATOM 4 O GLY A 1 -19.702 -6.769 2.084 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.640 -6.559 0.450 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.869 -6.725 1.954 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.864 -5.382 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.092 -5.249 -0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.062 -4.288 1.104 1.00 0.00 H new ATOM 8 N LEU A 2 -18.672 -5.646 0.413 1.00 0.00 N ATOM 9 CA LEU A 2 -17.374 -6.253 0.653 1.00 0.00 C ATOM 10 C LEU A 2 -16.287 -5.398 -0.002 1.00 0.00 C ATOM 11 O LEU A 2 -15.349 -4.964 0.666 1.00 0.00 O ATOM 12 CB LEU A 2 -17.371 -7.712 0.189 1.00 0.00 C ATOM 13 CG LEU A 2 -16.014 -8.418 0.206 1.00 0.00 C ATOM 14 CD1 LEU A 2 -15.438 -8.465 1.623 1.00 0.00 C ATOM 15 CD2 LEU A 2 -16.114 -9.811 -0.418 1.00 0.00 C ATOM 0 H LEU A 2 -18.689 -4.961 -0.343 1.00 0.00 H new ATOM 0 HA LEU A 2 -17.158 -6.281 1.721 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -18.059 -8.275 0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -17.766 -7.751 -0.826 1.00 0.00 H new ATOM 0 HG LEU A 2 -15.320 -7.840 -0.405 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.473 -8.972 1.607 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.308 -7.449 1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.122 -9.007 2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.136 -10.292 -0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.828 -10.412 0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -16.450 -9.724 -1.451 1.00 0.00 H new ATOM 27 N PHE A 3 -16.449 -5.183 -1.298 1.00 0.00 N ATOM 28 CA PHE A 3 -15.449 -4.461 -2.067 1.00 0.00 C ATOM 29 C PHE A 3 -15.205 -3.070 -1.480 1.00 0.00 C ATOM 30 O PHE A 3 -14.076 -2.581 -1.480 1.00 0.00 O ATOM 31 CB PHE A 3 -15.999 -4.312 -3.487 1.00 0.00 C ATOM 32 CG PHE A 3 -15.074 -3.547 -4.436 1.00 0.00 C ATOM 33 CD1 PHE A 3 -13.876 -4.080 -4.796 1.00 0.00 C ATOM 34 CD2 PHE A 3 -15.451 -2.332 -4.918 1.00 0.00 C ATOM 35 CE1 PHE A 3 -13.018 -3.369 -5.676 1.00 0.00 C ATOM 36 CE2 PHE A 3 -14.593 -1.620 -5.798 1.00 0.00 C ATOM 37 CZ PHE A 3 -13.395 -2.153 -6.159 1.00 0.00 C ATOM 0 H PHE A 3 -17.257 -5.496 -1.836 1.00 0.00 H new ATOM 0 HA PHE A 3 -14.504 -5.004 -2.051 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -16.186 -5.304 -3.899 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -16.960 -3.800 -3.441 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -13.577 -5.044 -4.413 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.402 -1.909 -4.632 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -12.067 -3.793 -5.962 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -14.892 -0.655 -6.180 1.00 0.00 H new ATOM 0 HZ PHE A 3 -12.743 -1.612 -6.829 1.00 0.00 H new ATOM 47 N GLY A 4 -16.281 -2.470 -0.993 1.00 0.00 N ATOM 48 CA GLY A 4 -16.197 -1.149 -0.395 1.00 0.00 C ATOM 49 C GLY A 4 -15.243 -1.149 0.801 1.00 0.00 C ATOM 50 O GLY A 4 -14.474 -0.207 0.987 1.00 0.00 O ATOM 0 H GLY A 4 -17.217 -2.875 -1.001 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.853 -0.430 -1.139 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.188 -0.827 -0.075 1.00 0.00 H new ATOM 54 N LYS A 5 -15.325 -2.216 1.583 1.00 0.00 N ATOM 55 CA LYS A 5 -14.523 -2.323 2.789 1.00 0.00 C ATOM 56 C LYS A 5 -13.072 -2.622 2.407 1.00 0.00 C ATOM 57 O LYS A 5 -12.151 -1.959 2.882 1.00 0.00 O ATOM 58 CB LYS A 5 -15.130 -3.350 3.747 1.00 0.00 C ATOM 59 CG LYS A 5 -16.464 -2.854 4.310 1.00 0.00 C ATOM 60 CD LYS A 5 -17.108 -3.911 5.208 1.00 0.00 C ATOM 61 CE LYS A 5 -18.356 -3.358 5.899 1.00 0.00 C ATOM 62 NZ LYS A 5 -18.934 -4.368 6.813 1.00 0.00 N ATOM 0 H LYS A 5 -15.935 -3.014 1.404 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.522 -1.377 3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -15.280 -4.295 3.225 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -14.436 -3.544 4.565 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -16.305 -1.938 4.878 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -17.139 -2.608 3.491 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.374 -4.785 4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -16.390 -4.243 5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -18.100 -2.458 6.458 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -19.095 -3.070 5.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -19.780 -3.976 7.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.196 -5.216 6.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -18.232 -4.623 7.537 1.00 0.00 H new ATOM 76 N LEU A 6 -12.913 -3.621 1.551 1.00 0.00 N ATOM 77 CA LEU A 6 -11.603 -3.945 1.013 1.00 0.00 C ATOM 78 C LEU A 6 -10.904 -2.655 0.576 1.00 0.00 C ATOM 79 O LEU A 6 -9.743 -2.430 0.916 1.00 0.00 O ATOM 80 CB LEU A 6 -11.724 -4.985 -0.102 1.00 0.00 C ATOM 81 CG LEU A 6 -12.057 -6.411 0.344 1.00 0.00 C ATOM 82 CD1 LEU A 6 -12.381 -7.300 -0.858 1.00 0.00 C ATOM 83 CD2 LEU A 6 -10.932 -6.993 1.201 1.00 0.00 C ATOM 0 H LEU A 6 -13.670 -4.217 1.217 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.979 -4.404 1.780 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.494 -4.654 -0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.784 -5.008 -0.654 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.951 -6.375 0.967 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -12.614 -8.307 -0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -13.239 -6.892 -1.392 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.521 -7.335 -1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.193 -8.007 1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.008 -7.014 0.623 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.792 -6.373 2.087 1.00 0.00 H new ATOM 95 N ILE A 7 -11.639 -1.844 -0.168 1.00 0.00 N ATOM 96 CA ILE A 7 -11.067 -0.645 -0.759 1.00 0.00 C ATOM 97 C ILE A 7 -10.707 0.342 0.352 1.00 0.00 C ATOM 98 O ILE A 7 -9.602 0.886 0.372 1.00 0.00 O ATOM 99 CB ILE A 7 -12.010 -0.066 -1.815 1.00 0.00 C ATOM 100 CG1 ILE A 7 -11.978 -0.902 -3.096 1.00 0.00 C ATOM 101 CG2 ILE A 7 -11.692 1.406 -2.084 1.00 0.00 C ATOM 102 CD1 ILE A 7 -10.775 -0.530 -3.964 1.00 0.00 C ATOM 0 H ILE A 7 -12.626 -1.992 -0.376 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.143 -0.883 -1.287 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.027 -0.111 -1.427 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.934 -1.961 -2.842 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.899 -0.747 -3.659 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.376 1.794 -2.838 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.806 1.977 -1.163 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.667 1.497 -2.443 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.776 -1.139 -4.868 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.835 0.524 -4.236 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.855 -0.709 -3.407 1.00 0.00 H new ATOM 114 N LYS A 8 -11.659 0.546 1.252 1.00 0.00 N ATOM 115 CA LYS A 8 -11.420 1.378 2.418 1.00 0.00 C ATOM 116 C LYS A 8 -10.069 1.010 3.035 1.00 0.00 C ATOM 117 O LYS A 8 -9.265 1.887 3.346 1.00 0.00 O ATOM 118 CB LYS A 8 -12.591 1.276 3.398 1.00 0.00 C ATOM 119 CG LYS A 8 -12.482 2.335 4.496 1.00 0.00 C ATOM 120 CD LYS A 8 -13.040 3.678 4.021 1.00 0.00 C ATOM 121 CE LYS A 8 -12.976 4.724 5.136 1.00 0.00 C ATOM 122 NZ LYS A 8 -13.489 6.026 4.653 1.00 0.00 N ATOM 0 H LYS A 8 -12.597 0.149 1.196 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.364 2.428 2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.531 1.400 2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.609 0.283 3.847 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.026 2.004 5.381 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.439 2.454 4.789 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.473 4.026 3.158 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.072 3.552 3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.563 4.389 5.991 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.948 4.836 5.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.439 6.725 5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.912 6.351 3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.477 5.918 4.347 1.00 0.00 H new ATOM 136 N LYS A 9 -9.861 -0.289 3.193 1.00 0.00 N ATOM 137 CA LYS A 9 -8.716 -0.778 3.942 1.00 0.00 C ATOM 138 C LYS A 9 -7.464 -0.690 3.067 1.00 0.00 C ATOM 139 O LYS A 9 -6.379 -0.382 3.557 1.00 0.00 O ATOM 140 CB LYS A 9 -8.990 -2.183 4.483 1.00 0.00 C ATOM 141 CG LYS A 9 -8.000 -2.545 5.592 1.00 0.00 C ATOM 142 CD LYS A 9 -8.446 -1.971 6.937 1.00 0.00 C ATOM 143 CE LYS A 9 -7.492 -2.391 8.057 1.00 0.00 C ATOM 144 NZ LYS A 9 -7.931 -1.823 9.352 1.00 0.00 N ATOM 0 H LYS A 9 -10.466 -1.018 2.815 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.539 -0.153 4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.008 -2.236 4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.917 -2.909 3.673 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.913 -3.629 5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.011 -2.163 5.340 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.485 -0.883 6.877 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.455 -2.314 7.166 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.456 -3.478 8.124 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.482 -2.052 7.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.273 -2.118 10.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.942 -0.785 9.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.887 -2.167 9.576 1.00 0.00 H new ATOM 158 N PHE A 10 -7.657 -0.967 1.785 1.00 0.00 N ATOM 159 CA PHE A 10 -6.533 -1.154 0.883 1.00 0.00 C ATOM 160 C PHE A 10 -6.749 -0.397 -0.428 1.00 0.00 C ATOM 161 O PHE A 10 -6.679 -0.983 -1.507 1.00 0.00 O ATOM 162 CB PHE A 10 -6.444 -2.652 0.584 1.00 0.00 C ATOM 163 CG PHE A 10 -6.309 -3.529 1.831 1.00 0.00 C ATOM 164 CD1 PHE A 10 -5.231 -3.389 2.648 1.00 0.00 C ATOM 165 CD2 PHE A 10 -7.268 -4.449 2.123 1.00 0.00 C ATOM 166 CE1 PHE A 10 -5.107 -4.203 3.804 1.00 0.00 C ATOM 167 CE2 PHE A 10 -7.144 -5.263 3.279 1.00 0.00 C ATOM 168 CZ PHE A 10 -6.065 -5.122 4.096 1.00 0.00 C ATOM 0 H PHE A 10 -8.574 -1.066 1.350 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.620 -0.775 1.343 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.334 -2.956 0.034 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.589 -2.832 -0.068 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.470 -2.659 2.417 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.124 -4.560 1.474 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.250 -4.092 4.452 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.905 -5.994 3.510 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.970 -5.740 4.976 1.00 0.00 H new ATOM 178 N GLY A 11 -7.010 0.896 -0.291 1.00 0.00 N ATOM 179 CA GLY A 11 -7.059 1.775 -1.447 1.00 0.00 C ATOM 180 C GLY A 11 -5.744 1.725 -2.230 1.00 0.00 C ATOM 181 O GLY A 11 -5.753 1.637 -3.457 1.00 0.00 O ATOM 0 H GLY A 11 -7.189 1.355 0.602 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.884 1.482 -2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.255 2.797 -1.123 1.00 0.00 H new ATOM 185 N ARG A 12 -4.649 1.781 -1.489 1.00 0.00 N ATOM 186 CA ARG A 12 -3.340 1.527 -2.068 1.00 0.00 C ATOM 187 C ARG A 12 -2.310 1.278 -0.965 1.00 0.00 C ATOM 188 O ARG A 12 -1.128 1.570 -1.136 1.00 0.00 O ATOM 189 CB ARG A 12 -2.880 2.706 -2.928 1.00 0.00 C ATOM 190 CG ARG A 12 -1.908 2.245 -4.015 1.00 0.00 C ATOM 191 CD ARG A 12 -1.519 3.406 -4.932 1.00 0.00 C ATOM 192 NE ARG A 12 -2.666 3.779 -5.791 1.00 0.00 N ATOM 193 CZ ARG A 12 -2.675 4.835 -6.617 1.00 0.00 C ATOM 194 NH1 ARG A 12 -1.577 5.590 -6.752 1.00 0.00 N ATOM 195 NH2 ARG A 12 -3.784 5.135 -7.306 1.00 0.00 N ATOM 0 H ARG A 12 -4.640 1.998 -0.492 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.423 0.642 -2.699 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.745 3.185 -3.388 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.399 3.454 -2.298 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.014 1.826 -3.554 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.366 1.450 -4.604 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.207 4.263 -4.335 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.668 3.122 -5.551 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.502 3.196 -5.752 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.733 5.362 -6.226 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.585 6.393 -7.381 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.620 4.560 -7.202 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.792 5.938 -7.935 1.00 0.00 H new ATOM 209 N LYS A 13 -2.797 0.742 0.145 1.00 0.00 N ATOM 210 CA LYS A 13 -1.965 0.579 1.325 1.00 0.00 C ATOM 211 C LYS A 13 -1.012 -0.600 1.112 1.00 0.00 C ATOM 212 O LYS A 13 0.194 -0.472 1.320 1.00 0.00 O ATOM 213 CB LYS A 13 -2.833 0.450 2.579 1.00 0.00 C ATOM 214 CG LYS A 13 -3.588 1.751 2.860 1.00 0.00 C ATOM 215 CD LYS A 13 -2.711 2.736 3.636 1.00 0.00 C ATOM 216 CE LYS A 13 -3.473 4.026 3.941 1.00 0.00 C ATOM 217 NZ LYS A 13 -2.613 4.975 4.681 1.00 0.00 N ATOM 0 H LYS A 13 -3.757 0.415 0.252 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.348 1.464 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.544 -0.367 2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.207 0.197 3.435 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.904 2.203 1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.492 1.536 3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.379 2.277 4.567 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.817 2.966 3.057 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.812 4.483 3.011 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.363 3.799 4.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.147 5.845 4.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.310 4.543 5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.777 5.205 4.107 1.00 0.00 H new ATOM 231 N ALA A 14 -1.589 -1.720 0.703 1.00 0.00 N ATOM 232 CA ALA A 14 -0.817 -2.938 0.527 1.00 0.00 C ATOM 233 C ALA A 14 0.199 -2.734 -0.598 1.00 0.00 C ATOM 234 O ALA A 14 1.308 -3.265 -0.542 1.00 0.00 O ATOM 235 CB ALA A 14 -1.765 -4.107 0.252 1.00 0.00 C ATOM 0 H ALA A 14 -2.582 -1.810 0.488 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.261 -3.175 1.434 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.186 -5.021 0.120 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.447 -4.228 1.093 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.338 -3.906 -0.653 1.00 0.00 H new ATOM 241 N ILE A 15 -0.214 -1.965 -1.595 1.00 0.00 N ATOM 242 CA ILE A 15 0.624 -1.733 -2.759 1.00 0.00 C ATOM 243 C ILE A 15 1.769 -0.794 -2.378 1.00 0.00 C ATOM 244 O ILE A 15 2.917 -1.023 -2.757 1.00 0.00 O ATOM 245 CB ILE A 15 -0.218 -1.233 -3.934 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.150 -2.331 -4.448 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.670 -0.668 -5.045 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.319 -1.735 -5.236 1.00 0.00 C ATOM 0 H ILE A 15 -1.119 -1.494 -1.620 1.00 0.00 H new ATOM 0 HA ILE A 15 1.076 -2.666 -3.096 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.847 -0.417 -3.579 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.592 -3.019 -5.083 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.532 -2.912 -3.608 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.046 -0.320 -5.868 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.255 0.165 -4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.343 -1.447 -5.404 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.966 -2.538 -5.590 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.889 -1.067 -4.591 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.935 -1.176 -6.089 1.00 0.00 H new ATOM 260 N SER A 16 1.418 0.245 -1.634 1.00 0.00 N ATOM 261 CA SER A 16 2.410 1.194 -1.157 1.00 0.00 C ATOM 262 C SER A 16 3.445 0.477 -0.289 1.00 0.00 C ATOM 263 O SER A 16 4.644 0.722 -0.417 1.00 0.00 O ATOM 264 CB SER A 16 1.752 2.330 -0.372 1.00 0.00 C ATOM 265 OG SER A 16 1.034 3.221 -1.221 1.00 0.00 O ATOM 0 H SER A 16 0.460 0.450 -1.350 1.00 0.00 H new ATOM 0 HA SER A 16 2.911 1.630 -2.022 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.073 1.911 0.371 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.516 2.885 0.172 1.00 0.00 H new ATOM 0 HG SER A 16 0.137 2.863 -1.387 1.00 0.00 H new ATOM 271 N TYR A 17 2.944 -0.394 0.575 1.00 0.00 N ATOM 272 CA TYR A 17 3.808 -1.124 1.486 1.00 0.00 C ATOM 273 C TYR A 17 4.702 -2.106 0.726 1.00 0.00 C ATOM 274 O TYR A 17 5.850 -2.329 1.107 1.00 0.00 O ATOM 275 CB TYR A 17 2.878 -1.913 2.409 1.00 0.00 C ATOM 276 CG TYR A 17 3.607 -2.748 3.463 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.973 -2.176 4.666 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.898 -4.073 3.213 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.660 -2.963 5.657 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.585 -4.859 4.204 1.00 0.00 C ATOM 281 CZ TYR A 17 4.932 -4.266 5.378 1.00 0.00 C ATOM 282 OH TYR A 17 5.581 -5.009 6.313 1.00 0.00 O ATOM 0 H TYR A 17 1.951 -0.610 0.663 1.00 0.00 H new ATOM 0 HA TYR A 17 4.456 -0.438 2.031 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.207 -1.217 2.912 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.257 -2.573 1.804 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.744 -1.139 4.863 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.610 -4.521 2.273 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.953 -2.528 6.601 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.820 -5.897 4.019 1.00 0.00 H new ATOM 0 HH TYR A 17 5.706 -5.921 5.977 1.00 0.00 H new ATOM 292 N ALA A 18 4.142 -2.667 -0.336 1.00 0.00 N ATOM 293 CA ALA A 18 4.872 -3.621 -1.152 1.00 0.00 C ATOM 294 C ALA A 18 6.037 -2.910 -1.843 1.00 0.00 C ATOM 295 O ALA A 18 7.134 -3.459 -1.942 1.00 0.00 O ATOM 296 CB ALA A 18 3.916 -4.278 -2.150 1.00 0.00 C ATOM 0 H ALA A 18 3.190 -2.478 -0.650 1.00 0.00 H new ATOM 0 HA ALA A 18 5.291 -4.413 -0.532 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.465 -4.994 -2.762 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.124 -4.795 -1.609 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.478 -3.513 -2.791 1.00 0.00 H new ATOM 302 N VAL A 19 5.761 -1.697 -2.300 1.00 0.00 N ATOM 303 CA VAL A 19 6.770 -0.910 -2.989 1.00 0.00 C ATOM 304 C VAL A 19 7.831 -0.458 -1.984 1.00 0.00 C ATOM 305 O VAL A 19 9.027 -0.548 -2.258 1.00 0.00 O ATOM 306 CB VAL A 19 6.110 0.256 -3.726 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.152 1.283 -4.174 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.284 -0.242 -4.915 1.00 0.00 C ATOM 0 H VAL A 19 4.854 -1.240 -2.207 1.00 0.00 H new ATOM 0 HA VAL A 19 7.274 -1.512 -3.745 1.00 0.00 H new ATOM 0 HB VAL A 19 5.431 0.749 -3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.656 2.101 -4.695 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.676 1.673 -3.302 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.867 0.807 -4.844 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.826 0.608 -5.421 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.933 -0.773 -5.612 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.505 -0.916 -4.560 1.00 0.00 H new ATOM 318 N LYS A 20 7.355 0.017 -0.843 1.00 0.00 N ATOM 319 CA LYS A 20 8.241 0.600 0.151 1.00 0.00 C ATOM 320 C LYS A 20 9.125 -0.497 0.748 1.00 0.00 C ATOM 321 O LYS A 20 10.278 -0.249 1.096 1.00 0.00 O ATOM 322 CB LYS A 20 7.435 1.376 1.196 1.00 0.00 C ATOM 323 CG LYS A 20 6.890 2.680 0.609 1.00 0.00 C ATOM 324 CD LYS A 20 7.922 3.804 0.717 1.00 0.00 C ATOM 325 CE LYS A 20 7.382 5.103 0.116 1.00 0.00 C ATOM 326 NZ LYS A 20 8.389 6.183 0.227 1.00 0.00 N ATOM 0 H LYS A 20 6.368 0.010 -0.584 1.00 0.00 H new ATOM 0 HA LYS A 20 8.906 1.328 -0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.609 0.761 1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.066 1.596 2.057 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.621 2.528 -0.436 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.979 2.966 1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.183 3.964 1.763 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.837 3.513 0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.122 4.946 -0.931 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.467 5.396 0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.007 7.058 -0.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.617 6.343 1.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.252 5.907 -0.284 1.00 0.00 H new ATOM 340 N LYS A 21 8.550 -1.687 0.847 1.00 0.00 N ATOM 341 CA LYS A 21 9.299 -2.844 1.307 1.00 0.00 C ATOM 342 C LYS A 21 10.461 -3.109 0.346 1.00 0.00 C ATOM 343 O LYS A 21 11.553 -3.478 0.773 1.00 0.00 O ATOM 344 CB LYS A 21 8.370 -4.044 1.493 1.00 0.00 C ATOM 345 CG LYS A 21 9.152 -5.277 1.954 1.00 0.00 C ATOM 346 CD LYS A 21 8.209 -6.444 2.254 1.00 0.00 C ATOM 347 CE LYS A 21 8.994 -7.697 2.646 1.00 0.00 C ATOM 348 NZ LYS A 21 8.073 -8.825 2.908 1.00 0.00 N ATOM 0 H LYS A 21 7.574 -1.875 0.616 1.00 0.00 H new ATOM 0 HA LYS A 21 9.733 -2.651 2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.600 -3.802 2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.860 -4.262 0.555 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.864 -5.570 1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.730 -5.033 2.846 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.530 -6.169 3.061 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.595 -6.654 1.378 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.687 -7.964 1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.593 -7.495 3.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.622 -9.667 3.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.429 -8.574 3.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.520 -9.028 2.051 1.00 0.00 H new ATOM 362 N ALA A 22 10.184 -2.909 -0.935 1.00 0.00 N ATOM 363 CA ALA A 22 11.135 -3.274 -1.971 1.00 0.00 C ATOM 364 C ALA A 22 11.983 -2.052 -2.333 1.00 0.00 C ATOM 365 O ALA A 22 12.795 -2.108 -3.254 1.00 0.00 O ATOM 366 CB ALA A 22 10.384 -3.841 -3.178 1.00 0.00 C ATOM 0 H ALA A 22 9.315 -2.499 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 22 11.811 -4.051 -1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.098 -4.115 -3.955 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.822 -4.724 -2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.697 -3.089 -3.565 1.00 0.00 H new ATOM 372 N ARG A 23 11.764 -0.979 -1.589 1.00 0.00 N ATOM 373 CA ARG A 23 12.529 0.240 -1.789 1.00 0.00 C ATOM 374 C ARG A 23 12.848 0.894 -0.442 1.00 0.00 C ATOM 375 O ARG A 23 12.299 1.943 -0.113 1.00 0.00 O ATOM 376 CB ARG A 23 11.764 1.235 -2.663 1.00 0.00 C ATOM 377 CG ARG A 23 11.593 0.697 -4.085 1.00 0.00 C ATOM 378 CD ARG A 23 11.074 1.788 -5.025 1.00 0.00 C ATOM 379 NE ARG A 23 10.878 1.234 -6.383 1.00 0.00 N ATOM 380 CZ ARG A 23 10.354 1.921 -7.407 1.00 0.00 C ATOM 381 NH1 ARG A 23 10.083 3.227 -7.268 1.00 0.00 N ATOM 382 NH2 ARG A 23 10.101 1.305 -8.569 1.00 0.00 N ATOM 0 H ARG A 23 11.067 -0.928 -0.846 1.00 0.00 H new ATOM 0 HA ARG A 23 13.456 -0.031 -2.294 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.786 1.432 -2.225 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.298 2.185 -2.691 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.547 0.319 -4.452 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.899 -0.143 -4.079 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.133 2.188 -4.647 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.781 2.617 -5.060 1.00 0.00 H new ATOM 0 HE ARG A 23 11.160 0.268 -6.550 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.276 3.697 -6.383 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.684 3.751 -8.047 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.307 0.312 -8.675 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.702 1.829 -9.348 1.00 0.00 H new ATOM 396 N GLY A 24 13.735 0.245 0.299 1.00 0.00 N ATOM 397 CA GLY A 24 14.185 0.786 1.570 1.00 0.00 C ATOM 398 C GLY A 24 15.178 1.930 1.358 1.00 0.00 C ATOM 399 O GLY A 24 15.028 3.004 1.941 1.00 0.00 O ATOM 0 H GLY A 24 14.153 -0.649 0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.328 1.144 2.141 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.653 -0.002 2.159 1.00 0.00 H new ATOM 403 N LYS A 25 16.171 1.663 0.523 1.00 0.00 N ATOM 404 CA LYS A 25 17.193 2.654 0.233 1.00 0.00 C ATOM 405 C LYS A 25 16.668 3.627 -0.824 1.00 0.00 C ATOM 406 O LYS A 25 16.954 4.823 -0.769 1.00 0.00 O ATOM 407 CB LYS A 25 18.506 1.971 -0.158 1.00 0.00 C ATOM 408 CG LYS A 25 19.088 1.188 1.021 1.00 0.00 C ATOM 409 CD LYS A 25 20.286 0.344 0.579 1.00 0.00 C ATOM 410 CE LYS A 25 20.924 -0.368 1.773 1.00 0.00 C ATOM 411 NZ LYS A 25 22.081 -1.180 1.333 1.00 0.00 N ATOM 0 H LYS A 25 16.290 0.774 0.038 1.00 0.00 H new ATOM 0 HA LYS A 25 17.418 3.241 1.123 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.334 1.297 -0.997 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.224 2.720 -0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.395 1.879 1.806 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.321 0.542 1.448 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.965 -0.391 -0.159 1.00 0.00 H new ATOM 0 HD3 LYS A 25 21.025 0.981 0.093 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.247 0.366 2.512 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.187 -1.007 2.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 22.503 -1.657 2.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 21.764 -1.892 0.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 22.790 -0.562 0.890 1.00 0.00 H new ATOM 425 N HIS A 26 15.910 3.080 -1.763 1.00 0.00 N ATOM 426 CA HIS A 26 15.415 3.866 -2.879 1.00 0.00 C ATOM 427 C HIS A 26 14.200 4.682 -2.434 1.00 0.00 C ATOM 428 O HIS A 26 13.540 4.312 -1.492 1.00 0.00 O ATOM 429 CB HIS A 26 15.119 2.973 -4.084 1.00 0.00 C ATOM 430 CG HIS A 26 16.340 2.299 -4.664 1.00 0.00 C ATOM 431 ND1 HIS A 26 16.726 2.454 -5.985 1.00 0.00 N ATOM 432 CD2 HIS A 26 17.256 1.469 -4.090 1.00 0.00 C ATOM 433 CE1 HIS A 26 17.826 1.743 -6.184 1.00 0.00 C ATOM 434 NE2 HIS A 26 18.153 1.133 -5.009 1.00 0.00 N ATOM 435 OXT HIS A 26 13.983 5.744 -3.140 1.00 0.00 O ATOM 0 H HIS A 26 15.627 2.100 -1.773 1.00 0.00 H new ATOM 0 HA HIS A 26 16.183 4.569 -3.201 1.00 0.00 H new ATOM 0 HB2 HIS A 26 14.400 2.208 -3.789 1.00 0.00 H new ATOM 0 HB3 HIS A 26 14.645 3.573 -4.860 1.00 0.00 H new ATOM 0 HD2 HIS A 26 17.253 1.140 -3.061 1.00 0.00 H new ATOM 0 HE1 HIS A 26 18.369 1.661 -7.114 1.00 0.00 H new ATOM 0 HE2 HIS A 26 18.955 0.520 -4.861 1.00 0.00 H new TER 444 HIS A 26