USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 PHE N :NH3+ 152:sc= 0.343 (180deg=0.187) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 72:sc= 1.01 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 134:sc= 1.2 (180deg=-0.209) USER MOD Single : A 23 LYS NZ :NH3+ -118:sc= 2.23 (180deg=0.249) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.069 -27.447 -0.594 1.00 0.00 N ATOM 2 CA PHE A 1 -13.098 -26.561 -1.733 1.00 0.00 C ATOM 3 C PHE A 1 -11.827 -25.730 -1.762 1.00 0.00 C ATOM 4 O PHE A 1 -10.762 -26.210 -1.374 1.00 0.00 O ATOM 5 CB PHE A 1 -14.398 -25.718 -1.784 1.00 0.00 C ATOM 6 CG PHE A 1 -15.574 -26.655 -1.854 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.810 -27.407 -3.018 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.430 -26.823 -0.752 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.872 -28.318 -3.078 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.496 -27.731 -0.809 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.715 -28.479 -1.972 1.00 0.00 C ATOM 0 H1 PHE A 1 -14.042 -27.652 -0.288 1.00 0.00 H new ATOM 0 H2 PHE A 1 -12.595 -28.335 -0.857 1.00 0.00 H new ATOM 0 H3 PHE A 1 -12.550 -26.994 0.185 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.121 -27.153 -2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.472 -25.083 -0.901 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -14.388 -25.058 -2.652 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.165 -27.281 -3.875 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -16.265 -26.247 0.147 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.040 -28.895 -3.975 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.148 -27.854 0.043 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.535 -29.181 -2.016 1.00 0.00 H new ATOM 21 N LEU A 2 -11.868 -24.487 -2.270 1.00 0.00 N ATOM 22 CA LEU A 2 -10.679 -23.685 -2.484 1.00 0.00 C ATOM 23 C LEU A 2 -11.038 -22.241 -2.173 1.00 0.00 C ATOM 24 O LEU A 2 -12.221 -21.903 -2.248 1.00 0.00 O ATOM 25 CB LEU A 2 -10.175 -23.738 -3.959 1.00 0.00 C ATOM 26 CG LEU A 2 -9.605 -25.100 -4.422 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.660 -25.977 -5.117 1.00 0.00 C ATOM 28 CD2 LEU A 2 -8.419 -24.886 -5.375 1.00 0.00 C ATOM 0 H LEU A 2 -12.734 -24.020 -2.540 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.888 -24.076 -1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.001 -23.468 -4.616 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.404 -22.979 -4.088 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.277 -25.622 -3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.206 -26.920 -5.421 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.480 -26.175 -4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.042 -25.458 -5.996 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.028 -25.853 -5.692 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.751 -24.324 -6.248 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.635 -24.329 -4.861 1.00 0.00 H new ATOM 40 N PRO A 3 -10.113 -21.343 -1.838 1.00 0.00 N ATOM 41 CA PRO A 3 -10.396 -19.913 -1.772 1.00 0.00 C ATOM 42 C PRO A 3 -10.543 -19.324 -3.171 1.00 0.00 C ATOM 43 O PRO A 3 -9.593 -18.771 -3.723 1.00 0.00 O ATOM 44 CB PRO A 3 -9.178 -19.348 -1.018 1.00 0.00 C ATOM 45 CG PRO A 3 -8.031 -20.297 -1.384 1.00 0.00 C ATOM 46 CD PRO A 3 -8.727 -21.655 -1.470 1.00 0.00 C ATOM 0 HA PRO A 3 -11.335 -19.673 -1.272 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.960 -18.325 -1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.350 -19.329 0.058 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.565 -20.021 -2.330 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.246 -20.292 -0.628 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.254 -22.295 -2.215 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.680 -22.185 -0.518 1.00 0.00 H new ATOM 54 N ILE A 4 -11.755 -19.411 -3.758 1.00 0.00 N ATOM 55 CA ILE A 4 -12.045 -19.106 -5.156 1.00 0.00 C ATOM 56 C ILE A 4 -11.657 -17.689 -5.551 1.00 0.00 C ATOM 57 O ILE A 4 -11.085 -17.464 -6.614 1.00 0.00 O ATOM 58 CB ILE A 4 -13.519 -19.367 -5.492 1.00 0.00 C ATOM 59 CG1 ILE A 4 -13.915 -20.818 -5.109 1.00 0.00 C ATOM 60 CG2 ILE A 4 -13.777 -19.103 -6.996 1.00 0.00 C ATOM 61 CD1 ILE A 4 -15.396 -21.145 -5.346 1.00 0.00 C ATOM 0 H ILE A 4 -12.584 -19.708 -3.243 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.424 -19.783 -5.743 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.139 -18.684 -4.911 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.304 -21.514 -5.683 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.681 -20.982 -4.057 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -14.826 -19.291 -7.224 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.535 -18.066 -7.230 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.151 -19.765 -7.594 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -15.592 -22.177 -5.054 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.016 -20.475 -4.751 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -15.633 -21.016 -6.402 1.00 0.00 H new ATOM 73 N LEU A 5 -11.906 -16.696 -4.676 1.00 0.00 N ATOM 74 CA LEU A 5 -11.539 -15.307 -4.888 1.00 0.00 C ATOM 75 C LEU A 5 -10.035 -15.102 -5.050 1.00 0.00 C ATOM 76 O LEU A 5 -9.591 -14.362 -5.925 1.00 0.00 O ATOM 77 CB LEU A 5 -12.044 -14.403 -3.728 1.00 0.00 C ATOM 78 CG LEU A 5 -13.581 -14.281 -3.548 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.298 -13.886 -4.849 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.249 -15.513 -2.910 1.00 0.00 C ATOM 0 H LEU A 5 -12.379 -16.854 -3.786 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.023 -15.021 -5.822 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.623 -14.780 -2.796 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.640 -13.402 -3.878 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.699 -13.468 -2.831 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.370 -13.815 -4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.924 -12.922 -5.192 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.109 -14.641 -5.612 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.322 -15.341 -2.822 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.072 -16.388 -3.536 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.827 -15.684 -1.920 1.00 0.00 H new ATOM 92 N ALA A 6 -9.206 -15.789 -4.235 1.00 0.00 N ATOM 93 CA ALA A 6 -7.762 -15.762 -4.356 1.00 0.00 C ATOM 94 C ALA A 6 -7.274 -16.388 -5.657 1.00 0.00 C ATOM 95 O ALA A 6 -6.430 -15.830 -6.354 1.00 0.00 O ATOM 96 CB ALA A 6 -7.119 -16.473 -3.149 1.00 0.00 C ATOM 0 H ALA A 6 -9.540 -16.379 -3.473 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.458 -14.715 -4.371 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.034 -16.448 -3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.411 -15.966 -2.230 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.457 -17.509 -3.115 1.00 0.00 H new ATOM 102 N SER A 7 -7.847 -17.547 -6.048 1.00 0.00 N ATOM 103 CA SER A 7 -7.570 -18.202 -7.322 1.00 0.00 C ATOM 104 C SER A 7 -7.962 -17.367 -8.528 1.00 0.00 C ATOM 105 O SER A 7 -7.217 -17.264 -9.501 1.00 0.00 O ATOM 106 CB SER A 7 -8.308 -19.560 -7.454 1.00 0.00 C ATOM 107 OG SER A 7 -7.972 -20.435 -6.377 1.00 0.00 O ATOM 0 H SER A 7 -8.522 -18.051 -5.473 1.00 0.00 H new ATOM 0 HA SER A 7 -6.490 -18.346 -7.315 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.385 -19.392 -7.468 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.046 -20.029 -8.403 1.00 0.00 H new ATOM 0 HG SER A 7 -8.451 -21.283 -6.483 1.00 0.00 H new ATOM 113 N LEU A 8 -9.145 -16.721 -8.484 1.00 0.00 N ATOM 114 CA LEU A 8 -9.628 -15.812 -9.508 1.00 0.00 C ATOM 115 C LEU A 8 -8.739 -14.589 -9.654 1.00 0.00 C ATOM 116 O LEU A 8 -8.325 -14.242 -10.758 1.00 0.00 O ATOM 117 CB LEU A 8 -11.089 -15.412 -9.173 1.00 0.00 C ATOM 118 CG LEU A 8 -11.896 -14.704 -10.287 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.400 -14.917 -10.046 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.621 -13.195 -10.393 1.00 0.00 C ATOM 0 H LEU A 8 -9.798 -16.830 -7.708 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.600 -16.322 -10.471 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.629 -16.313 -8.884 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.070 -14.758 -8.301 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.573 -15.152 -11.227 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.968 -14.418 -10.831 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.623 -15.984 -10.059 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.676 -14.500 -9.077 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.224 -12.771 -11.196 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.879 -12.711 -9.451 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.565 -13.032 -10.607 1.00 0.00 H new ATOM 132 N ALA A 9 -8.357 -13.949 -8.529 1.00 0.00 N ATOM 133 CA ALA A 9 -7.441 -12.826 -8.499 1.00 0.00 C ATOM 134 C ALA A 9 -6.049 -13.170 -9.016 1.00 0.00 C ATOM 135 O ALA A 9 -5.450 -12.414 -9.777 1.00 0.00 O ATOM 136 CB ALA A 9 -7.353 -12.285 -7.060 1.00 0.00 C ATOM 0 H ALA A 9 -8.693 -14.217 -7.604 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.837 -12.066 -9.172 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.665 -11.440 -7.030 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.341 -11.961 -6.732 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.991 -13.071 -6.397 1.00 0.00 H new ATOM 142 N ALA A 10 -5.518 -14.351 -8.647 1.00 0.00 N ATOM 143 CA ALA A 10 -4.266 -14.875 -9.152 1.00 0.00 C ATOM 144 C ALA A 10 -4.268 -15.134 -10.654 1.00 0.00 C ATOM 145 O ALA A 10 -3.298 -14.832 -11.342 1.00 0.00 O ATOM 146 CB ALA A 10 -3.909 -16.170 -8.398 1.00 0.00 C ATOM 0 H ALA A 10 -5.969 -14.970 -7.974 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.514 -14.106 -8.977 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.967 -16.564 -8.778 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.810 -15.956 -7.334 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.698 -16.907 -8.548 1.00 0.00 H new ATOM 152 N LYS A 11 -5.364 -15.687 -11.215 1.00 0.00 N ATOM 153 CA LYS A 11 -5.513 -15.835 -12.655 1.00 0.00 C ATOM 154 C LYS A 11 -5.674 -14.503 -13.379 1.00 0.00 C ATOM 155 O LYS A 11 -5.082 -14.270 -14.431 1.00 0.00 O ATOM 156 CB LYS A 11 -6.706 -16.780 -12.979 1.00 0.00 C ATOM 157 CG LYS A 11 -6.597 -17.567 -14.306 1.00 0.00 C ATOM 158 CD LYS A 11 -7.474 -17.096 -15.491 1.00 0.00 C ATOM 159 CE LYS A 11 -6.962 -15.853 -16.233 1.00 0.00 C ATOM 160 NZ LYS A 11 -7.635 -15.686 -17.543 1.00 0.00 N ATOM 0 H LYS A 11 -6.157 -16.037 -10.677 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.587 -16.277 -13.023 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.812 -17.494 -12.162 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.620 -16.186 -13.004 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.556 -17.542 -14.627 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.842 -18.609 -14.100 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.561 -17.915 -16.205 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.478 -16.889 -15.119 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.131 -14.967 -15.621 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.886 -15.936 -16.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.266 -14.837 -18.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.453 -16.521 -18.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.659 -15.582 -17.396 1.00 0.00 H new ATOM 174 N PHE A 12 -6.513 -13.597 -12.839 1.00 0.00 N ATOM 175 CA PHE A 12 -6.799 -12.292 -13.410 1.00 0.00 C ATOM 176 C PHE A 12 -5.612 -11.332 -13.393 1.00 0.00 C ATOM 177 O PHE A 12 -5.302 -10.673 -14.383 1.00 0.00 O ATOM 178 CB PHE A 12 -8.002 -11.681 -12.635 1.00 0.00 C ATOM 179 CG PHE A 12 -8.540 -10.427 -13.271 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.240 -9.167 -12.726 1.00 0.00 C ATOM 181 CD2 PHE A 12 -9.352 -10.501 -14.413 1.00 0.00 C ATOM 182 CE1 PHE A 12 -8.739 -7.999 -13.316 1.00 0.00 C ATOM 183 CE2 PHE A 12 -9.855 -9.335 -15.006 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.547 -8.084 -14.457 1.00 0.00 C ATOM 0 H PHE A 12 -7.018 -13.770 -11.970 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.034 -12.436 -14.465 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.800 -12.421 -12.573 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.693 -11.459 -11.613 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.619 -9.099 -11.845 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.591 -11.464 -14.838 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.501 -7.035 -12.892 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.479 -9.401 -15.885 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.933 -7.184 -14.914 1.00 0.00 H new ATOM 194 N GLY A 13 -4.899 -11.224 -12.258 1.00 0.00 N ATOM 195 CA GLY A 13 -3.891 -10.189 -12.133 1.00 0.00 C ATOM 196 C GLY A 13 -3.033 -10.334 -10.907 1.00 0.00 C ATOM 197 O GLY A 13 -3.227 -9.571 -9.962 1.00 0.00 O ATOM 0 H GLY A 13 -5.006 -11.828 -11.443 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.254 -10.205 -13.017 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.381 -9.216 -12.111 1.00 0.00 H new ATOM 201 N PRO A 14 -2.022 -11.205 -10.854 1.00 0.00 N ATOM 202 CA PRO A 14 -1.227 -11.472 -9.648 1.00 0.00 C ATOM 203 C PRO A 14 -0.336 -10.294 -9.276 1.00 0.00 C ATOM 204 O PRO A 14 0.314 -10.297 -8.231 1.00 0.00 O ATOM 205 CB PRO A 14 -0.419 -12.724 -10.022 1.00 0.00 C ATOM 206 CG PRO A 14 -0.267 -12.643 -11.544 1.00 0.00 C ATOM 207 CD PRO A 14 -1.598 -12.034 -11.988 1.00 0.00 C ATOM 0 HA PRO A 14 -1.843 -11.624 -8.761 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.552 -12.732 -9.526 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.938 -13.635 -9.723 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.579 -12.019 -11.833 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.105 -13.626 -11.987 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.479 -11.438 -12.893 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.333 -12.807 -12.211 1.00 0.00 H new ATOM 215 N LYS A 15 -0.328 -9.243 -10.116 1.00 0.00 N ATOM 216 CA LYS A 15 0.265 -7.953 -9.860 1.00 0.00 C ATOM 217 C LYS A 15 -0.302 -7.288 -8.607 1.00 0.00 C ATOM 218 O LYS A 15 0.444 -6.673 -7.853 1.00 0.00 O ATOM 219 CB LYS A 15 0.066 -7.008 -11.076 1.00 0.00 C ATOM 220 CG LYS A 15 0.754 -7.482 -12.375 1.00 0.00 C ATOM 221 CD LYS A 15 0.628 -6.427 -13.496 1.00 0.00 C ATOM 222 CE LYS A 15 1.484 -6.668 -14.752 1.00 0.00 C ATOM 223 NZ LYS A 15 0.989 -7.822 -15.541 1.00 0.00 N ATOM 0 H LYS A 15 -0.763 -9.292 -11.037 1.00 0.00 H new ATOM 0 HA LYS A 15 1.328 -8.128 -9.696 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.002 -6.899 -11.264 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.447 -6.020 -10.818 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.807 -7.682 -12.179 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.307 -8.420 -12.704 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.418 -6.372 -13.799 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.892 -5.454 -13.082 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.478 -5.773 -15.374 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.519 -6.845 -14.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.591 -7.953 -16.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.019 -8.681 -14.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.010 -7.642 -15.842 1.00 0.00 H new ATOM 237 N LEU A 16 -1.621 -7.418 -8.324 1.00 0.00 N ATOM 238 CA LEU A 16 -2.230 -6.833 -7.133 1.00 0.00 C ATOM 239 C LEU A 16 -1.668 -7.378 -5.821 1.00 0.00 C ATOM 240 O LEU A 16 -1.338 -6.620 -4.912 1.00 0.00 O ATOM 241 CB LEU A 16 -3.783 -6.899 -7.195 1.00 0.00 C ATOM 242 CG LEU A 16 -4.444 -8.298 -7.149 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.883 -8.693 -5.730 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.664 -8.349 -8.082 1.00 0.00 C ATOM 0 H LEU A 16 -2.276 -7.928 -8.916 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.949 -5.780 -7.137 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.177 -6.314 -6.364 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.104 -6.406 -8.113 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.688 -9.009 -7.481 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.340 -9.682 -5.753 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.014 -8.710 -5.072 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.606 -7.967 -5.358 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.116 -9.340 -8.037 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.394 -7.603 -7.768 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.349 -8.140 -9.104 1.00 0.00 H new ATOM 256 N PHE A 17 -1.464 -8.711 -5.722 1.00 0.00 N ATOM 257 CA PHE A 17 -0.793 -9.345 -4.598 1.00 0.00 C ATOM 258 C PHE A 17 0.662 -8.927 -4.491 1.00 0.00 C ATOM 259 O PHE A 17 1.155 -8.600 -3.415 1.00 0.00 O ATOM 260 CB PHE A 17 -0.837 -10.892 -4.709 1.00 0.00 C ATOM 261 CG PHE A 17 -2.243 -11.413 -4.617 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.768 -12.232 -5.631 1.00 0.00 C ATOM 263 CD2 PHE A 17 -3.034 -11.142 -3.486 1.00 0.00 C ATOM 264 CE1 PHE A 17 -4.058 -12.766 -5.520 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.328 -11.666 -3.377 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.839 -12.480 -4.394 1.00 0.00 C ATOM 0 H PHE A 17 -1.770 -9.372 -6.436 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.332 -9.017 -3.709 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.395 -11.202 -5.656 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.233 -11.332 -3.916 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.171 -12.452 -6.504 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.639 -10.523 -2.694 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.450 -13.398 -6.303 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.931 -11.442 -2.509 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.836 -12.887 -4.310 1.00 0.00 H new ATOM 276 N SER A 18 1.362 -8.879 -5.641 1.00 0.00 N ATOM 277 CA SER A 18 2.769 -8.507 -5.754 1.00 0.00 C ATOM 278 C SER A 18 3.059 -7.099 -5.262 1.00 0.00 C ATOM 279 O SER A 18 4.064 -6.839 -4.606 1.00 0.00 O ATOM 280 CB SER A 18 3.275 -8.584 -7.218 1.00 0.00 C ATOM 281 OG SER A 18 3.074 -9.883 -7.777 1.00 0.00 O ATOM 0 H SER A 18 0.941 -9.107 -6.542 1.00 0.00 H new ATOM 0 HA SER A 18 3.288 -9.229 -5.124 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.754 -7.842 -7.823 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.335 -8.333 -7.251 1.00 0.00 H new ATOM 0 HG SER A 18 2.119 -10.021 -7.948 1.00 0.00 H new ATOM 287 N LEU A 19 2.159 -6.138 -5.557 1.00 0.00 N ATOM 288 CA LEU A 19 2.243 -4.781 -5.052 1.00 0.00 C ATOM 289 C LEU A 19 2.152 -4.678 -3.536 1.00 0.00 C ATOM 290 O LEU A 19 2.912 -3.930 -2.917 1.00 0.00 O ATOM 291 CB LEU A 19 1.132 -3.892 -5.668 1.00 0.00 C ATOM 292 CG LEU A 19 1.340 -3.550 -7.158 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.054 -2.952 -7.748 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.516 -2.584 -7.371 1.00 0.00 C ATOM 0 H LEU A 19 1.352 -6.299 -6.159 1.00 0.00 H new ATOM 0 HA LEU A 19 3.232 -4.432 -5.349 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.174 -4.399 -5.555 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.070 -2.964 -5.100 1.00 0.00 H new ATOM 0 HG LEU A 19 1.581 -4.479 -7.675 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.212 -2.714 -8.800 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.758 -3.674 -7.657 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.206 -2.043 -7.206 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.625 -2.372 -8.435 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.326 -1.655 -6.833 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.433 -3.039 -6.996 1.00 0.00 H new ATOM 306 N VAL A 20 1.233 -5.415 -2.881 1.00 0.00 N ATOM 307 CA VAL A 20 1.083 -5.325 -1.437 1.00 0.00 C ATOM 308 C VAL A 20 2.060 -6.211 -0.664 1.00 0.00 C ATOM 309 O VAL A 20 2.846 -5.705 0.141 1.00 0.00 O ATOM 310 CB VAL A 20 -0.375 -5.502 -1.000 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.971 -6.875 -1.370 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.523 -5.209 0.507 1.00 0.00 C ATOM 0 H VAL A 20 0.595 -6.069 -3.334 1.00 0.00 H new ATOM 0 HA VAL A 20 1.364 -4.308 -1.166 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.959 -4.774 -1.563 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.005 -6.927 -1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.939 -7.006 -2.452 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.391 -7.664 -0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.564 -5.339 0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.104 -5.897 1.075 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.213 -4.184 0.710 1.00 0.00 H new ATOM 322 N THR A 21 2.121 -7.536 -0.923 1.00 0.00 N ATOM 323 CA THR A 21 2.805 -8.491 -0.042 1.00 0.00 C ATOM 324 C THR A 21 4.161 -8.877 -0.607 1.00 0.00 C ATOM 325 O THR A 21 4.476 -10.009 -0.962 1.00 0.00 O ATOM 326 CB THR A 21 1.935 -9.666 0.426 1.00 0.00 C ATOM 327 OG1 THR A 21 2.589 -10.438 1.425 1.00 0.00 O ATOM 328 CG2 THR A 21 1.483 -10.604 -0.703 1.00 0.00 C ATOM 0 H THR A 21 1.698 -7.965 -1.746 1.00 0.00 H new ATOM 0 HA THR A 21 3.002 -7.972 0.896 1.00 0.00 H new ATOM 0 HB THR A 21 1.043 -9.193 0.837 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.007 -11.176 1.701 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.873 -11.406 -0.287 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.897 -10.042 -1.430 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.358 -11.030 -1.194 1.00 0.00 H new ATOM 336 N LYS A 22 5.037 -7.858 -0.687 1.00 0.00 N ATOM 337 CA LYS A 22 6.393 -7.936 -1.203 1.00 0.00 C ATOM 338 C LYS A 22 7.281 -8.886 -0.409 1.00 0.00 C ATOM 339 O LYS A 22 8.053 -9.666 -0.957 1.00 0.00 O ATOM 340 CB LYS A 22 7.044 -6.532 -1.160 1.00 0.00 C ATOM 341 CG LYS A 22 6.208 -5.425 -1.823 1.00 0.00 C ATOM 342 CD LYS A 22 6.830 -4.045 -1.555 1.00 0.00 C ATOM 343 CE LYS A 22 5.943 -2.855 -1.927 1.00 0.00 C ATOM 344 NZ LYS A 22 4.678 -2.895 -1.165 1.00 0.00 N ATOM 0 H LYS A 22 4.795 -6.918 -0.375 1.00 0.00 H new ATOM 0 HA LYS A 22 6.314 -8.316 -2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.225 -6.260 -0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.016 -6.580 -1.651 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.148 -5.601 -2.897 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.189 -5.452 -1.438 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.081 -3.975 -0.497 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.765 -3.970 -2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.469 -1.923 -1.721 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.731 -2.872 -2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.474 -1.950 -0.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.903 -3.188 -1.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.765 -3.575 -0.383 1.00 0.00 H new ATOM 358 N LYS A 23 7.162 -8.847 0.932 1.00 0.00 N ATOM 359 CA LYS A 23 7.762 -9.835 1.797 1.00 0.00 C ATOM 360 C LYS A 23 6.631 -10.525 2.526 1.00 0.00 C ATOM 361 O LYS A 23 6.104 -10.008 3.512 1.00 0.00 O ATOM 362 CB LYS A 23 8.688 -9.183 2.858 1.00 0.00 C ATOM 363 CG LYS A 23 9.370 -10.182 3.819 1.00 0.00 C ATOM 364 CD LYS A 23 9.424 -9.688 5.280 1.00 0.00 C ATOM 365 CE LYS A 23 8.654 -10.551 6.297 1.00 0.00 C ATOM 366 NZ LYS A 23 7.212 -10.620 5.978 1.00 0.00 N ATOM 0 H LYS A 23 6.644 -8.123 1.429 1.00 0.00 H new ATOM 0 HA LYS A 23 8.361 -10.520 1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.459 -8.609 2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.103 -8.476 3.446 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.835 -11.131 3.784 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.385 -10.375 3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.468 -9.636 5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.029 -8.673 5.317 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.072 -11.558 6.310 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.786 -10.138 7.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.664 -10.204 6.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.024 -10.091 5.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.932 -11.613 5.849 1.00 0.00 H new ATOM 380 N SER A 24 6.265 -11.742 2.087 1.00 0.00 N ATOM 381 CA SER A 24 5.175 -12.498 2.688 1.00 0.00 C ATOM 382 C SER A 24 5.648 -13.354 3.851 1.00 0.00 C ATOM 383 O SER A 24 6.376 -12.886 4.737 1.00 0.00 O ATOM 384 CB SER A 24 4.457 -13.391 1.643 1.00 0.00 C ATOM 385 OG SER A 24 3.303 -14.015 2.207 1.00 0.00 O ATOM 0 H SER A 24 6.720 -12.219 1.309 1.00 0.00 H new ATOM 0 HA SER A 24 4.467 -11.762 3.069 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.165 -12.787 0.784 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.145 -14.154 1.278 1.00 0.00 H new ATOM 0 HG SER A 24 2.867 -14.571 1.528 1.00 0.00 H new TER 391 SER A 24