USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 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+ 156:sc= 0.347 (180deg=0.157) USER MOD Single : A 7 SER OG : rot 79:sc= 1.14 USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= 1.16 (180deg=1.14) USER MOD Single : A 15 LYS NZ :NH3+ 148:sc= 2.09 (180deg=1.26) USER MOD Single : A 18 SER OG : rot 67:sc= 0.00264 USER MOD Single : A 21 THR OG1 : rot -99:sc= 1.22 USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 1.86 (180deg=1.34) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.066 -27.484 -0.527 1.00 0.00 N ATOM 2 CA PHE A 1 -13.028 -26.603 -1.669 1.00 0.00 C ATOM 3 C PHE A 1 -11.712 -25.847 -1.686 1.00 0.00 C ATOM 4 O PHE A 1 -10.713 -26.317 -1.142 1.00 0.00 O ATOM 5 CB PHE A 1 -14.273 -25.680 -1.729 1.00 0.00 C ATOM 6 CG PHE A 1 -15.504 -26.539 -1.822 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.775 -27.254 -3.002 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.379 -26.671 -0.731 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.894 -28.092 -3.089 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.500 -27.508 -0.813 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.756 -28.220 -1.992 1.00 0.00 C ATOM 0 H1 PHE A 1 -14.055 -27.684 -0.276 1.00 0.00 H new ATOM 0 H2 PHE A 1 -12.581 -28.374 -0.759 1.00 0.00 H new ATOM 0 H3 PHE A 1 -12.590 -27.030 0.278 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.075 -27.197 -2.582 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.319 -25.049 -0.842 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -14.210 -25.015 -2.590 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.113 -27.156 -3.850 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -16.186 -26.123 0.179 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.092 -28.638 -4.000 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.166 -27.604 0.032 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.618 -28.868 -2.055 1.00 0.00 H new ATOM 21 N LEU A 2 -11.653 -24.682 -2.353 1.00 0.00 N ATOM 22 CA LEU A 2 -10.438 -23.915 -2.541 1.00 0.00 C ATOM 23 C LEU A 2 -10.863 -22.457 -2.475 1.00 0.00 C ATOM 24 O LEU A 2 -12.001 -22.177 -2.861 1.00 0.00 O ATOM 25 CB LEU A 2 -9.764 -24.166 -3.924 1.00 0.00 C ATOM 26 CG LEU A 2 -9.191 -25.586 -4.142 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.192 -26.531 -4.831 1.00 0.00 C ATOM 28 CD2 LEU A 2 -7.905 -25.521 -4.979 1.00 0.00 C ATOM 0 H LEU A 2 -12.472 -24.250 -2.780 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.709 -24.201 -1.782 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.496 -23.965 -4.706 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.957 -23.445 -4.050 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.978 -25.989 -3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.737 -27.513 -4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.087 -26.623 -4.216 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.462 -26.127 -5.807 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.514 -26.528 -5.124 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.124 -25.074 -5.949 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.163 -24.915 -4.459 1.00 0.00 H new ATOM 40 N PRO A 3 -10.083 -21.493 -1.976 1.00 0.00 N ATOM 41 CA PRO A 3 -10.472 -20.084 -1.989 1.00 0.00 C ATOM 42 C PRO A 3 -10.751 -19.532 -3.385 1.00 0.00 C ATOM 43 O PRO A 3 -9.850 -19.445 -4.221 1.00 0.00 O ATOM 44 CB PRO A 3 -9.301 -19.374 -1.288 1.00 0.00 C ATOM 45 CG PRO A 3 -8.096 -20.285 -1.547 1.00 0.00 C ATOM 46 CD PRO A 3 -8.708 -21.685 -1.506 1.00 0.00 C ATOM 0 HA PRO A 3 -11.424 -19.925 -1.482 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.140 -18.376 -1.695 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.489 -19.256 -0.221 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.632 -20.076 -2.511 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.324 -20.159 -0.787 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.162 -22.377 -2.147 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.686 -22.099 -0.498 1.00 0.00 H new ATOM 54 N ILE A 4 -11.997 -19.081 -3.635 1.00 0.00 N ATOM 55 CA ILE A 4 -12.431 -18.572 -4.927 1.00 0.00 C ATOM 56 C ILE A 4 -11.753 -17.259 -5.277 1.00 0.00 C ATOM 57 O ILE A 4 -11.241 -17.081 -6.378 1.00 0.00 O ATOM 58 CB ILE A 4 -13.955 -18.425 -4.974 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.634 -19.786 -4.668 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.394 -17.887 -6.357 1.00 0.00 C ATOM 61 CD1 ILE A 4 -16.159 -19.696 -4.527 1.00 0.00 C ATOM 0 H ILE A 4 -12.731 -19.065 -2.927 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.131 -19.303 -5.678 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.268 -17.710 -4.213 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.392 -20.490 -5.465 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.216 -20.192 -3.747 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.479 -17.786 -6.380 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.935 -16.914 -6.531 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -14.077 -18.582 -7.135 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.564 -20.685 -4.314 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.410 -19.018 -3.711 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.589 -19.321 -5.456 1.00 0.00 H new ATOM 73 N LEU A 5 -11.681 -16.317 -4.315 1.00 0.00 N ATOM 74 CA LEU A 5 -11.115 -14.993 -4.508 1.00 0.00 C ATOM 75 C LEU A 5 -9.635 -15.022 -4.859 1.00 0.00 C ATOM 76 O LEU A 5 -9.190 -14.342 -5.779 1.00 0.00 O ATOM 77 CB LEU A 5 -11.315 -14.099 -3.251 1.00 0.00 C ATOM 78 CG LEU A 5 -12.777 -13.750 -2.862 1.00 0.00 C ATOM 79 CD1 LEU A 5 -13.581 -13.173 -4.039 1.00 0.00 C ATOM 80 CD2 LEU A 5 -13.550 -14.897 -2.187 1.00 0.00 C ATOM 0 H LEU A 5 -12.025 -16.472 -3.367 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.656 -14.569 -5.354 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.848 -14.598 -2.402 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.774 -13.166 -3.409 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.668 -12.972 -2.107 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -14.595 -12.947 -3.711 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.103 -12.260 -4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.616 -13.902 -4.848 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.561 -14.565 -1.950 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.598 -15.751 -2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.040 -15.189 -1.269 1.00 0.00 H new ATOM 92 N ALA A 6 -8.840 -15.861 -4.163 1.00 0.00 N ATOM 93 CA ALA A 6 -7.437 -16.072 -4.464 1.00 0.00 C ATOM 94 C ALA A 6 -7.219 -16.692 -5.840 1.00 0.00 C ATOM 95 O ALA A 6 -6.366 -16.257 -6.610 1.00 0.00 O ATOM 96 CB ALA A 6 -6.810 -16.969 -3.380 1.00 0.00 C ATOM 0 H ALA A 6 -9.172 -16.410 -3.370 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.954 -15.095 -4.474 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.755 -17.129 -3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.905 -16.485 -2.408 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.326 -17.929 -3.359 1.00 0.00 H new ATOM 102 N SER A 7 -8.041 -17.700 -6.196 1.00 0.00 N ATOM 103 CA SER A 7 -8.022 -18.349 -7.502 1.00 0.00 C ATOM 104 C SER A 7 -8.370 -17.405 -8.642 1.00 0.00 C ATOM 105 O SER A 7 -7.700 -17.368 -9.671 1.00 0.00 O ATOM 106 CB SER A 7 -9.012 -19.542 -7.568 1.00 0.00 C ATOM 107 OG SER A 7 -8.733 -20.495 -6.542 1.00 0.00 O ATOM 0 H SER A 7 -8.745 -18.085 -5.566 1.00 0.00 H new ATOM 0 HA SER A 7 -6.996 -18.695 -7.622 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.034 -19.178 -7.463 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.944 -20.022 -8.544 1.00 0.00 H new ATOM 0 HG SER A 7 -9.103 -20.178 -5.692 1.00 0.00 H new ATOM 113 N LEU A 8 -9.416 -16.572 -8.466 1.00 0.00 N ATOM 114 CA LEU A 8 -9.827 -15.539 -9.403 1.00 0.00 C ATOM 115 C LEU A 8 -8.767 -14.463 -9.584 1.00 0.00 C ATOM 116 O LEU A 8 -8.424 -14.079 -10.703 1.00 0.00 O ATOM 117 CB LEU A 8 -11.169 -14.936 -8.909 1.00 0.00 C ATOM 118 CG LEU A 8 -11.945 -14.043 -9.905 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.441 -14.058 -9.553 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.458 -12.585 -9.939 1.00 0.00 C ATOM 0 H LEU A 8 -10.009 -16.612 -7.637 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.961 -15.988 -10.387 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.821 -15.758 -8.612 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -10.967 -14.349 -8.013 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.765 -14.463 -10.895 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.986 -13.428 -10.256 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.818 -15.079 -9.612 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.581 -13.678 -8.541 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.049 -12.021 -10.660 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.571 -12.141 -8.950 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.408 -12.559 -10.231 1.00 0.00 H new ATOM 132 N ALA A 9 -8.166 -13.992 -8.474 1.00 0.00 N ATOM 133 CA ALA A 9 -7.071 -13.047 -8.471 1.00 0.00 C ATOM 134 C ALA A 9 -5.820 -13.570 -9.175 1.00 0.00 C ATOM 135 O ALA A 9 -5.189 -12.862 -9.957 1.00 0.00 O ATOM 136 CB ALA A 9 -6.753 -12.672 -7.015 1.00 0.00 C ATOM 0 H ALA A 9 -8.449 -14.277 -7.536 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.385 -12.170 -9.037 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.929 -11.959 -6.995 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.633 -12.222 -6.555 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.472 -13.568 -6.462 1.00 0.00 H new ATOM 142 N ALA A 10 -5.461 -14.850 -8.963 1.00 0.00 N ATOM 143 CA ALA A 10 -4.418 -15.533 -9.704 1.00 0.00 C ATOM 144 C ALA A 10 -4.710 -15.658 -11.202 1.00 0.00 C ATOM 145 O ALA A 10 -3.836 -15.438 -12.037 1.00 0.00 O ATOM 146 CB ALA A 10 -4.196 -16.930 -9.094 1.00 0.00 C ATOM 0 H ALA A 10 -5.904 -15.437 -8.256 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.518 -14.924 -9.620 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.413 -17.448 -9.647 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.897 -16.828 -8.051 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.121 -17.503 -9.152 1.00 0.00 H new ATOM 152 N LYS A 11 -5.966 -15.978 -11.584 1.00 0.00 N ATOM 153 CA LYS A 11 -6.416 -16.031 -12.969 1.00 0.00 C ATOM 154 C LYS A 11 -6.361 -14.667 -13.673 1.00 0.00 C ATOM 155 O LYS A 11 -5.967 -14.558 -14.838 1.00 0.00 O ATOM 156 CB LYS A 11 -7.847 -16.637 -13.042 1.00 0.00 C ATOM 157 CG LYS A 11 -8.179 -17.540 -14.256 1.00 0.00 C ATOM 158 CD LYS A 11 -8.085 -16.873 -15.642 1.00 0.00 C ATOM 159 CE LYS A 11 -6.770 -17.176 -16.382 1.00 0.00 C ATOM 160 NZ LYS A 11 -6.328 -15.996 -17.157 1.00 0.00 N ATOM 0 H LYS A 11 -6.701 -16.209 -10.915 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.722 -16.677 -13.506 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.013 -17.218 -12.135 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.562 -15.814 -13.029 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.505 -18.397 -14.241 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.190 -17.927 -14.129 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.922 -17.207 -16.255 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.186 -15.794 -15.525 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.999 -17.457 -15.665 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.909 -18.026 -17.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.487 -16.243 -17.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.092 -15.694 -17.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.094 -15.220 -16.505 1.00 0.00 H new ATOM 174 N PHE A 12 -6.743 -13.581 -12.968 1.00 0.00 N ATOM 175 CA PHE A 12 -6.547 -12.196 -13.379 1.00 0.00 C ATOM 176 C PHE A 12 -5.062 -11.853 -13.522 1.00 0.00 C ATOM 177 O PHE A 12 -4.645 -11.153 -14.450 1.00 0.00 O ATOM 178 CB PHE A 12 -7.227 -11.258 -12.337 1.00 0.00 C ATOM 179 CG PHE A 12 -7.018 -9.785 -12.601 1.00 0.00 C ATOM 180 CD1 PHE A 12 -6.261 -9.010 -11.705 1.00 0.00 C ATOM 181 CD2 PHE A 12 -7.573 -9.167 -13.733 1.00 0.00 C ATOM 182 CE1 PHE A 12 -6.083 -7.637 -11.921 1.00 0.00 C ATOM 183 CE2 PHE A 12 -7.391 -7.795 -13.958 1.00 0.00 C ATOM 184 CZ PHE A 12 -6.650 -7.029 -13.049 1.00 0.00 C ATOM 0 H PHE A 12 -7.212 -13.660 -12.066 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.003 -12.054 -14.359 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.297 -11.465 -12.322 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.843 -11.496 -11.345 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.812 -9.478 -10.841 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.145 -9.754 -14.437 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.510 -7.049 -11.220 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -7.822 -7.329 -14.832 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.516 -5.971 -13.217 1.00 0.00 H new ATOM 194 N GLY A 13 -4.240 -12.346 -12.586 1.00 0.00 N ATOM 195 CA GLY A 13 -2.791 -12.300 -12.610 1.00 0.00 C ATOM 196 C GLY A 13 -2.257 -11.567 -11.405 1.00 0.00 C ATOM 197 O GLY A 13 -2.903 -10.637 -10.925 1.00 0.00 O ATOM 0 H GLY A 13 -4.598 -12.810 -11.751 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.391 -13.314 -12.631 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.454 -11.805 -13.521 1.00 0.00 H new ATOM 201 N PRO A 14 -1.072 -11.915 -10.905 1.00 0.00 N ATOM 202 CA PRO A 14 -0.644 -11.658 -9.525 1.00 0.00 C ATOM 203 C PRO A 14 -0.374 -10.204 -9.181 1.00 0.00 C ATOM 204 O PRO A 14 -0.061 -9.932 -8.027 1.00 0.00 O ATOM 205 CB PRO A 14 0.630 -12.508 -9.371 1.00 0.00 C ATOM 206 CG PRO A 14 1.165 -12.655 -10.796 1.00 0.00 C ATOM 207 CD PRO A 14 -0.118 -12.776 -11.612 1.00 0.00 C ATOM 0 HA PRO A 14 -1.447 -11.917 -8.835 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.357 -12.020 -8.722 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.409 -13.479 -8.928 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.760 -11.793 -11.098 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.800 -13.534 -10.904 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.031 -12.446 -12.640 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.468 -13.808 -11.655 1.00 0.00 H new ATOM 215 N LYS A 15 -0.492 -9.268 -10.144 1.00 0.00 N ATOM 216 CA LYS A 15 -0.269 -7.830 -10.063 1.00 0.00 C ATOM 217 C LYS A 15 -0.629 -7.168 -8.734 1.00 0.00 C ATOM 218 O LYS A 15 0.184 -6.483 -8.121 1.00 0.00 O ATOM 219 CB LYS A 15 -1.140 -7.156 -11.164 1.00 0.00 C ATOM 220 CG LYS A 15 -0.757 -7.520 -12.612 1.00 0.00 C ATOM 221 CD LYS A 15 -1.937 -7.394 -13.602 1.00 0.00 C ATOM 222 CE LYS A 15 -2.903 -8.585 -13.514 1.00 0.00 C ATOM 223 NZ LYS A 15 -4.012 -8.505 -14.493 1.00 0.00 N ATOM 0 H LYS A 15 -0.774 -9.538 -11.086 1.00 0.00 H new ATOM 0 HA LYS A 15 0.806 -7.693 -10.185 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.182 -7.430 -11.000 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.073 -6.074 -11.047 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.055 -6.872 -12.940 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.379 -8.542 -12.635 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.482 -6.472 -13.399 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.549 -7.318 -14.618 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.348 -9.509 -13.677 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.318 -8.636 -12.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.288 -9.465 -14.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.827 -8.028 -14.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.701 -7.966 -15.327 1.00 0.00 H new ATOM 237 N LEU A 16 -1.865 -7.397 -8.246 1.00 0.00 N ATOM 238 CA LEU A 16 -2.374 -6.879 -6.992 1.00 0.00 C ATOM 239 C LEU A 16 -1.611 -7.355 -5.760 1.00 0.00 C ATOM 240 O LEU A 16 -1.276 -6.562 -4.882 1.00 0.00 O ATOM 241 CB LEU A 16 -3.901 -7.154 -6.857 1.00 0.00 C ATOM 242 CG LEU A 16 -4.387 -8.620 -6.690 1.00 0.00 C ATOM 243 CD1 LEU A 16 -5.901 -8.628 -6.425 1.00 0.00 C ATOM 244 CD2 LEU A 16 -4.084 -9.544 -7.883 1.00 0.00 C ATOM 0 H LEU A 16 -2.548 -7.969 -8.743 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.210 -5.802 -7.029 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.264 -6.587 -6.000 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.389 -6.743 -7.741 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.823 -9.021 -5.848 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.244 -9.656 -6.307 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.114 -8.068 -5.514 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.420 -8.166 -7.265 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.461 -10.545 -7.673 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.569 -9.154 -8.778 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.007 -9.588 -8.044 1.00 0.00 H new ATOM 256 N PHE A 17 -1.266 -8.657 -5.691 1.00 0.00 N ATOM 257 CA PHE A 17 -0.464 -9.235 -4.631 1.00 0.00 C ATOM 258 C PHE A 17 0.955 -8.704 -4.652 1.00 0.00 C ATOM 259 O PHE A 17 1.490 -8.299 -3.623 1.00 0.00 O ATOM 260 CB PHE A 17 -0.401 -10.782 -4.736 1.00 0.00 C ATOM 261 CG PHE A 17 -1.770 -11.399 -4.671 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.207 -12.261 -5.692 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.615 -11.166 -3.572 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.461 -12.880 -5.618 1.00 0.00 C ATOM 265 CE2 PHE A 17 -3.873 -11.778 -3.497 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.293 -12.637 -4.518 1.00 0.00 C ATOM 0 H PHE A 17 -1.551 -9.338 -6.394 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.950 -8.951 -3.698 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.081 -11.064 -5.672 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.215 -11.177 -3.928 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.569 -12.448 -6.543 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.291 -10.509 -2.778 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.785 -13.543 -6.407 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.518 -11.587 -2.652 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.260 -13.114 -4.458 1.00 0.00 H new ATOM 276 N SER A 18 1.571 -8.633 -5.849 1.00 0.00 N ATOM 277 CA SER A 18 2.930 -8.144 -6.054 1.00 0.00 C ATOM 278 C SER A 18 3.126 -6.710 -5.609 1.00 0.00 C ATOM 279 O SER A 18 4.147 -6.356 -5.025 1.00 0.00 O ATOM 280 CB SER A 18 3.372 -8.217 -7.538 1.00 0.00 C ATOM 281 OG SER A 18 3.255 -9.551 -8.032 1.00 0.00 O ATOM 0 H SER A 18 1.117 -8.924 -6.715 1.00 0.00 H new ATOM 0 HA SER A 18 3.538 -8.808 -5.439 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.759 -7.546 -8.139 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.403 -7.877 -7.633 1.00 0.00 H new ATOM 0 HG SER A 18 2.309 -9.805 -8.066 1.00 0.00 H new ATOM 287 N LEU A 19 2.131 -5.834 -5.858 1.00 0.00 N ATOM 288 CA LEU A 19 2.142 -4.472 -5.360 1.00 0.00 C ATOM 289 C LEU A 19 2.133 -4.366 -3.840 1.00 0.00 C ATOM 290 O LEU A 19 2.882 -3.571 -3.267 1.00 0.00 O ATOM 291 CB LEU A 19 0.932 -3.676 -5.912 1.00 0.00 C ATOM 292 CG LEU A 19 1.028 -3.336 -7.414 1.00 0.00 C ATOM 293 CD1 LEU A 19 -0.328 -2.833 -7.931 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.122 -2.295 -7.703 1.00 0.00 C ATOM 0 H LEU A 19 1.305 -6.065 -6.410 1.00 0.00 H new ATOM 0 HA LEU A 19 3.083 -4.050 -5.713 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.023 -4.253 -5.739 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.834 -2.749 -5.347 1.00 0.00 H new ATOM 0 HG LEU A 19 1.301 -4.252 -7.938 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.248 -2.596 -8.992 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.082 -3.607 -7.788 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.618 -1.938 -7.380 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.153 -2.087 -8.773 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.902 -1.376 -7.161 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.088 -2.684 -7.381 1.00 0.00 H new ATOM 306 N VAL A 20 1.302 -5.161 -3.132 1.00 0.00 N ATOM 307 CA VAL A 20 1.183 -5.046 -1.685 1.00 0.00 C ATOM 308 C VAL A 20 2.177 -5.911 -0.909 1.00 0.00 C ATOM 309 O VAL A 20 3.009 -5.381 -0.164 1.00 0.00 O ATOM 310 CB VAL A 20 -0.265 -5.212 -1.213 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.850 -6.617 -1.462 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.392 -4.807 0.269 1.00 0.00 C ATOM 0 H VAL A 20 0.712 -5.882 -3.548 1.00 0.00 H new ATOM 0 HA VAL A 20 1.473 -4.023 -1.443 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.867 -4.540 -1.825 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.878 -6.653 -1.100 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.834 -6.834 -2.530 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.253 -7.359 -0.932 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.426 -4.929 0.592 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.255 -5.440 0.876 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.096 -3.765 0.388 1.00 0.00 H new ATOM 322 N THR A 21 2.198 -7.249 -1.103 1.00 0.00 N ATOM 323 CA THR A 21 2.835 -8.199 -0.186 1.00 0.00 C ATOM 324 C THR A 21 4.245 -8.532 -0.624 1.00 0.00 C ATOM 325 O THR A 21 4.657 -9.657 -0.881 1.00 0.00 O ATOM 326 CB THR A 21 1.995 -9.429 0.175 1.00 0.00 C ATOM 327 OG1 THR A 21 2.631 -10.240 1.152 1.00 0.00 O ATOM 328 CG2 THR A 21 1.618 -10.313 -1.022 1.00 0.00 C ATOM 0 H THR A 21 1.766 -7.696 -1.912 1.00 0.00 H new ATOM 0 HA THR A 21 2.907 -7.674 0.766 1.00 0.00 H new ATOM 0 HB THR A 21 1.074 -9.006 0.577 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.076 -10.994 0.712 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.025 -11.160 -0.677 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.037 -9.730 -1.736 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.525 -10.678 -1.505 1.00 0.00 H new ATOM 336 N LYS A 22 5.080 -7.489 -0.656 1.00 0.00 N ATOM 337 CA LYS A 22 6.462 -7.550 -1.081 1.00 0.00 C ATOM 338 C LYS A 22 7.363 -8.229 -0.052 1.00 0.00 C ATOM 339 O LYS A 22 8.494 -8.604 -0.338 1.00 0.00 O ATOM 340 CB LYS A 22 6.945 -6.106 -1.348 1.00 0.00 C ATOM 341 CG LYS A 22 6.124 -5.412 -2.452 1.00 0.00 C ATOM 342 CD LYS A 22 6.423 -3.910 -2.601 1.00 0.00 C ATOM 343 CE LYS A 22 5.997 -3.032 -1.415 1.00 0.00 C ATOM 344 NZ LYS A 22 4.540 -3.111 -1.187 1.00 0.00 N ATOM 0 H LYS A 22 4.792 -6.552 -0.375 1.00 0.00 H new ATOM 0 HA LYS A 22 6.522 -8.155 -1.986 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.877 -5.526 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.996 -6.124 -1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.320 -5.907 -3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.063 -5.542 -2.238 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.494 -3.784 -2.758 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.924 -3.545 -3.499 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.526 -3.349 -0.516 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.282 -1.997 -1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.254 -2.375 -0.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.039 -2.967 -2.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.299 -4.047 -0.803 1.00 0.00 H new ATOM 358 N LYS A 23 6.862 -8.417 1.187 1.00 0.00 N ATOM 359 CA LYS A 23 7.542 -9.169 2.226 1.00 0.00 C ATOM 360 C LYS A 23 7.393 -10.684 2.066 1.00 0.00 C ATOM 361 O LYS A 23 8.201 -11.446 2.592 1.00 0.00 O ATOM 362 CB LYS A 23 6.988 -8.724 3.612 1.00 0.00 C ATOM 363 CG LYS A 23 7.649 -9.394 4.837 1.00 0.00 C ATOM 364 CD LYS A 23 7.128 -8.832 6.174 1.00 0.00 C ATOM 365 CE LYS A 23 7.486 -9.671 7.413 1.00 0.00 C ATOM 366 NZ LYS A 23 8.954 -9.770 7.583 1.00 0.00 N ATOM 0 H LYS A 23 5.962 -8.040 1.483 1.00 0.00 H new ATOM 0 HA LYS A 23 8.608 -8.954 2.145 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.107 -7.644 3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.918 -8.930 3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.465 -10.468 4.802 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.729 -9.254 4.784 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.525 -7.826 6.308 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.043 -8.742 6.115 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.043 -9.221 8.301 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.060 -10.669 7.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.168 -10.341 8.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.371 -10.221 6.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.355 -8.817 7.699 1.00 0.00 H new ATOM 380 N SER A 24 6.368 -11.167 1.332 1.00 0.00 N ATOM 381 CA SER A 24 6.177 -12.598 1.129 1.00 0.00 C ATOM 382 C SER A 24 5.186 -12.834 0.012 1.00 0.00 C ATOM 383 O SER A 24 4.054 -12.345 0.068 1.00 0.00 O ATOM 384 CB SER A 24 5.651 -13.352 2.384 1.00 0.00 C ATOM 385 OG SER A 24 5.649 -14.765 2.170 1.00 0.00 O ATOM 0 H SER A 24 5.669 -10.581 0.876 1.00 0.00 H new ATOM 0 HA SER A 24 7.166 -12.989 0.891 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.275 -13.112 3.245 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.641 -13.015 2.618 1.00 0.00 H new ATOM 0 HG SER A 24 5.316 -15.217 2.973 1.00 0.00 H new TER 391 SER A 24