USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 220 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -158:sc= -2.19 (180deg=-3.42!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-3.1!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 155:sc= -0.522 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -159:sc= -0.296 (180deg=-1.71!) USER MOD Single : A 23 LYS NZ :NH3+ 149:sc= -0.102 (180deg=-0.761) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -4.533 14.683 -4.432 1.00 0.00 N ATOM 18 CA LEU A 2 -5.921 14.964 -4.768 1.00 0.00 C ATOM 19 C LEU A 2 -6.638 15.560 -3.544 1.00 0.00 C ATOM 20 O LEU A 2 -6.255 16.626 -3.064 1.00 0.00 O ATOM 21 CB LEU A 2 -6.604 13.678 -5.272 1.00 0.00 C ATOM 22 CG LEU A 2 -5.685 12.676 -5.970 1.00 0.00 C ATOM 23 CD1 LEU A 2 -4.846 11.926 -4.946 1.00 0.00 C ATOM 24 CD2 LEU A 2 -6.507 11.706 -6.802 1.00 0.00 C ATOM 0 HA LEU A 2 -5.972 15.699 -5.571 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.076 13.182 -4.424 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.400 13.957 -5.962 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.011 13.218 -6.634 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.196 11.216 -5.458 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.238 12.635 -4.385 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.502 11.389 -4.261 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.843 10.996 -7.295 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.198 11.166 -6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.070 12.258 -7.554 1.00 0.00 H new ATOM 36 N SER A 3 -7.650 14.869 -3.025 1.00 0.00 N ATOM 37 CA SER A 3 -8.374 15.327 -1.851 1.00 0.00 C ATOM 38 C SER A 3 -8.552 14.161 -0.885 1.00 0.00 C ATOM 39 O SER A 3 -8.941 14.341 0.268 1.00 0.00 O ATOM 40 CB SER A 3 -9.735 15.902 -2.246 1.00 0.00 C ATOM 41 OG SER A 3 -10.071 17.019 -1.443 1.00 0.00 O ATOM 0 H SER A 3 -7.986 13.984 -3.405 1.00 0.00 H new ATOM 0 HA SER A 3 -7.803 16.118 -1.365 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.718 16.197 -3.295 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.501 15.133 -2.144 1.00 0.00 H new ATOM 0 HG SER A 3 -10.945 17.368 -1.717 1.00 0.00 H new ATOM 47 N ARG A 4 -8.268 12.959 -1.385 1.00 0.00 N ATOM 48 CA ARG A 4 -8.391 11.743 -0.608 1.00 0.00 C ATOM 49 C ARG A 4 -7.039 11.081 -0.428 1.00 0.00 C ATOM 50 O ARG A 4 -6.767 10.434 0.584 1.00 0.00 O ATOM 51 CB ARG A 4 -9.325 10.786 -1.342 1.00 0.00 C ATOM 52 CG ARG A 4 -8.657 10.011 -2.479 1.00 0.00 C ATOM 53 CD ARG A 4 -9.611 9.820 -3.644 1.00 0.00 C ATOM 54 NE ARG A 4 -10.374 8.579 -3.531 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.516 8.348 -4.174 1.00 0.00 C ATOM 56 NH1 ARG A 4 -12.029 9.269 -4.982 1.00 0.00 N ATOM 57 NH2 ARG A 4 -12.147 7.193 -4.011 1.00 0.00 N ATOM 0 H ARG A 4 -7.947 12.809 -2.341 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.790 11.989 0.376 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.736 10.076 -0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.164 11.353 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.769 10.546 -2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.324 9.039 -2.114 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.298 10.665 -3.692 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.047 9.815 -4.577 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.009 7.846 -2.923 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.547 10.159 -5.112 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.905 9.087 -5.472 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.757 6.482 -3.393 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.022 7.016 -4.504 1.00 0.00 H new ATOM 71 N GLY A 5 -6.224 11.216 -1.453 1.00 0.00 N ATOM 72 CA GLY A 5 -4.923 10.600 -1.457 1.00 0.00 C ATOM 73 C GLY A 5 -5.021 9.183 -1.965 1.00 0.00 C ATOM 74 O GLY A 5 -4.414 8.271 -1.407 1.00 0.00 O ATOM 0 H GLY A 5 -6.444 11.749 -2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.243 11.174 -2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.507 10.605 -0.450 1.00 0.00 H new ATOM 78 N LYS A 6 -5.812 8.998 -3.026 1.00 0.00 N ATOM 79 CA LYS A 6 -6.014 7.675 -3.606 1.00 0.00 C ATOM 80 C LYS A 6 -4.712 7.040 -4.026 1.00 0.00 C ATOM 81 O LYS A 6 -4.646 5.831 -4.238 1.00 0.00 O ATOM 82 CB LYS A 6 -6.968 7.712 -4.772 1.00 0.00 C ATOM 83 CG LYS A 6 -6.698 8.834 -5.763 1.00 0.00 C ATOM 84 CD LYS A 6 -6.437 8.297 -7.162 1.00 0.00 C ATOM 85 CE LYS A 6 -4.961 8.367 -7.519 1.00 0.00 C ATOM 86 NZ LYS A 6 -4.725 8.092 -8.964 1.00 0.00 N ATOM 0 H LYS A 6 -6.320 9.747 -3.497 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.456 7.062 -2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.919 6.758 -5.298 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.985 7.815 -4.392 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.551 9.512 -5.787 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.838 9.415 -5.430 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.779 7.264 -7.226 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.015 8.870 -7.887 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.574 9.355 -7.270 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.407 7.646 -6.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.707 8.149 -9.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.071 7.139 -9.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.232 8.795 -9.539 1.00 0.00 H new ATOM 100 N LYS A 7 -3.657 7.836 -4.087 1.00 0.00 N ATOM 101 CA LYS A 7 -2.345 7.309 -4.405 1.00 0.00 C ATOM 102 C LYS A 7 -2.070 6.146 -3.461 1.00 0.00 C ATOM 103 O LYS A 7 -1.268 5.254 -3.731 1.00 0.00 O ATOM 104 CB LYS A 7 -1.300 8.412 -4.251 1.00 0.00 C ATOM 105 CG LYS A 7 -0.537 8.400 -2.934 1.00 0.00 C ATOM 106 CD LYS A 7 -1.369 8.954 -1.789 1.00 0.00 C ATOM 107 CE LYS A 7 -1.843 10.366 -2.080 1.00 0.00 C ATOM 108 NZ LYS A 7 -2.133 11.126 -0.832 1.00 0.00 N ATOM 0 H LYS A 7 -3.685 8.842 -3.921 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.301 6.956 -5.435 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.584 8.329 -5.069 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.795 9.377 -4.357 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.233 7.380 -2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.375 8.989 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.230 8.308 -1.617 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.779 8.949 -0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.082 10.892 -2.656 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.740 10.327 -2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.783 11.909 -1.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.572 10.492 -0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.247 11.508 -0.444 1.00 0.00 H new ATOM 122 N TRP A 8 -2.789 6.192 -2.353 1.00 0.00 N ATOM 123 CA TRP A 8 -2.718 5.170 -1.316 1.00 0.00 C ATOM 124 C TRP A 8 -3.445 3.947 -1.781 1.00 0.00 C ATOM 125 O TRP A 8 -2.981 2.833 -1.590 1.00 0.00 O ATOM 126 CB TRP A 8 -3.335 5.642 0.005 1.00 0.00 C ATOM 127 CG TRP A 8 -4.816 5.381 0.122 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.779 5.890 -0.680 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.497 4.553 1.078 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.018 5.472 -0.284 1.00 0.00 N ATOM 131 CE2 TRP A 8 -6.876 4.651 0.802 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.084 3.751 2.143 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -7.836 3.983 1.555 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.037 3.087 2.887 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.398 3.211 2.595 1.00 0.00 C ATOM 0 H TRP A 8 -3.445 6.945 -2.143 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.665 4.954 -1.136 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.823 5.146 0.830 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.156 6.711 0.116 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.593 6.541 -1.522 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.902 5.729 -0.724 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.035 3.652 2.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -8.888 4.071 1.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -5.726 2.460 3.710 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.119 2.686 3.204 1.00 0.00 H new ATOM 146 N THR A 9 -4.588 4.185 -2.420 1.00 0.00 N ATOM 147 CA THR A 9 -5.415 3.119 -2.947 1.00 0.00 C ATOM 148 C THR A 9 -4.542 2.234 -3.790 1.00 0.00 C ATOM 149 O THR A 9 -4.754 1.039 -3.892 1.00 0.00 O ATOM 150 CB THR A 9 -6.574 3.688 -3.767 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.817 3.250 -3.249 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.524 3.297 -5.225 1.00 0.00 C ATOM 0 H THR A 9 -4.960 5.121 -2.583 1.00 0.00 H new ATOM 0 HA THR A 9 -5.853 2.543 -2.132 1.00 0.00 H new ATOM 0 HB THR A 9 -6.474 4.771 -3.694 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.546 3.626 -3.786 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.375 3.734 -5.748 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.598 3.663 -5.668 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.563 2.211 -5.312 1.00 0.00 H new ATOM 160 N GLU A 10 -3.523 2.849 -4.345 1.00 0.00 N ATOM 161 CA GLU A 10 -2.542 2.153 -5.134 1.00 0.00 C ATOM 162 C GLU A 10 -2.008 0.983 -4.338 1.00 0.00 C ATOM 163 O GLU A 10 -1.761 -0.100 -4.869 1.00 0.00 O ATOM 164 CB GLU A 10 -1.433 3.154 -5.484 1.00 0.00 C ATOM 165 CG GLU A 10 -0.127 2.958 -4.713 1.00 0.00 C ATOM 166 CD GLU A 10 0.766 1.868 -5.288 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.237 0.829 -5.733 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.002 2.051 -5.284 1.00 0.00 O ATOM 0 H GLU A 10 -3.354 3.851 -4.259 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.971 1.758 -6.055 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.223 3.084 -6.551 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.801 4.163 -5.297 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.423 3.899 -4.703 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.360 2.715 -3.676 1.00 0.00 H new ATOM 175 N LYS A 11 -1.865 1.212 -3.049 1.00 0.00 N ATOM 176 CA LYS A 11 -1.391 0.192 -2.156 1.00 0.00 C ATOM 177 C LYS A 11 -2.489 -0.779 -1.858 1.00 0.00 C ATOM 178 O LYS A 11 -2.267 -1.965 -1.730 1.00 0.00 O ATOM 179 CB LYS A 11 -0.926 0.766 -0.841 1.00 0.00 C ATOM 180 CG LYS A 11 -0.289 2.133 -0.935 1.00 0.00 C ATOM 181 CD LYS A 11 -0.378 2.891 0.389 1.00 0.00 C ATOM 182 CE LYS A 11 -1.279 2.189 1.409 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.302 2.903 2.715 1.00 0.00 N ATOM 0 H LYS A 11 -2.074 2.104 -2.600 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.554 -0.297 -2.654 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.779 0.824 -0.164 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.210 0.077 -0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.757 2.028 -1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.780 2.710 -1.718 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.622 3.002 0.808 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.759 3.895 0.204 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.293 2.124 1.013 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.929 1.168 1.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.923 2.396 3.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.339 2.943 3.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.660 3.869 2.576 1.00 0.00 H new ATOM 197 N LEU A 12 -3.693 -0.283 -1.783 1.00 0.00 N ATOM 198 CA LEU A 12 -4.799 -1.163 -1.531 1.00 0.00 C ATOM 199 C LEU A 12 -5.119 -1.811 -2.825 1.00 0.00 C ATOM 200 O LEU A 12 -5.453 -2.991 -2.901 1.00 0.00 O ATOM 201 CB LEU A 12 -6.006 -0.522 -0.924 1.00 0.00 C ATOM 202 CG LEU A 12 -5.895 0.893 -0.408 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.492 0.921 0.965 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.460 1.392 -0.391 1.00 0.00 C ATOM 0 H LEU A 12 -3.930 0.703 -1.890 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.499 -1.881 -0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.800 -0.540 -1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.333 -1.151 -0.096 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.433 1.565 -1.076 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.428 1.931 1.369 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.537 0.616 0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.946 0.236 1.613 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.435 2.414 -0.012 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.859 0.751 0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.055 1.370 -1.403 1.00 0.00 H new ATOM 216 N ALA A 13 -4.845 -1.059 -3.869 1.00 0.00 N ATOM 217 CA ALA A 13 -4.937 -1.610 -5.182 1.00 0.00 C ATOM 218 C ALA A 13 -3.920 -2.740 -5.184 1.00 0.00 C ATOM 219 O ALA A 13 -3.917 -3.608 -6.055 1.00 0.00 O ATOM 220 CB ALA A 13 -4.627 -0.571 -6.251 1.00 0.00 C ATOM 0 H ALA A 13 -4.562 -0.080 -3.826 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.943 -1.959 -5.415 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.707 -1.028 -7.237 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.337 0.253 -6.174 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.615 -0.193 -6.108 1.00 0.00 H new ATOM 226 N ARG A 14 -3.072 -2.725 -4.125 1.00 0.00 N ATOM 227 CA ARG A 14 -2.072 -3.752 -3.933 1.00 0.00 C ATOM 228 C ARG A 14 -2.542 -4.740 -2.884 1.00 0.00 C ATOM 229 O ARG A 14 -2.124 -5.898 -2.889 1.00 0.00 O ATOM 230 CB ARG A 14 -0.737 -3.153 -3.472 1.00 0.00 C ATOM 231 CG ARG A 14 -0.482 -3.316 -1.970 1.00 0.00 C ATOM 232 CD ARG A 14 0.451 -2.258 -1.442 1.00 0.00 C ATOM 233 NE ARG A 14 1.847 -2.508 -1.801 1.00 0.00 N ATOM 234 CZ ARG A 14 2.482 -1.920 -2.820 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.849 -1.067 -3.626 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.758 -2.197 -3.044 1.00 0.00 N ATOM 0 H ARG A 14 -3.078 -2.004 -3.403 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.926 -4.252 -4.891 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.075 -3.626 -4.024 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.717 -2.093 -3.723 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.429 -3.266 -1.433 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.059 -4.302 -1.778 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.149 -1.286 -1.831 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.362 -2.209 -0.357 1.00 0.00 H new ATOM 0 HE ARG A 14 2.371 -3.176 -1.236 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.864 -0.854 -3.470 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.350 -0.628 -4.398 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.250 -2.856 -2.441 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.248 -1.752 -3.820 1.00 0.00 H new ATOM 250 N PHE A 15 -3.372 -4.275 -1.945 1.00 0.00 N ATOM 251 CA PHE A 15 -3.812 -5.154 -0.882 1.00 0.00 C ATOM 252 C PHE A 15 -5.314 -5.324 -0.843 1.00 0.00 C ATOM 253 O PHE A 15 -5.813 -6.446 -0.763 1.00 0.00 O ATOM 254 CB PHE A 15 -3.257 -4.660 0.439 1.00 0.00 C ATOM 255 CG PHE A 15 -3.593 -3.266 0.806 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.846 -2.933 1.273 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.623 -2.292 0.744 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.119 -1.661 1.661 1.00 0.00 C ATOM 259 CE2 PHE A 15 -2.881 -1.026 1.144 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.134 -0.695 1.609 1.00 0.00 C ATOM 0 H PHE A 15 -3.738 -3.324 -1.906 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.419 -6.151 -1.080 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.616 -5.319 1.230 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.172 -4.756 0.412 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.616 -3.689 1.331 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.641 -2.542 0.370 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.108 -1.404 2.011 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.105 -0.276 1.099 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.345 0.314 1.931 1.00 0.00 H new ATOM 270 N GLN A 16 -6.034 -4.229 -0.934 1.00 0.00 N ATOM 271 CA GLN A 16 -7.488 -4.285 -0.949 1.00 0.00 C ATOM 272 C GLN A 16 -7.984 -5.303 -1.975 1.00 0.00 C ATOM 273 O GLN A 16 -9.112 -5.787 -1.896 1.00 0.00 O ATOM 274 CB GLN A 16 -8.033 -2.914 -1.270 1.00 0.00 C ATOM 275 CG GLN A 16 -8.244 -2.081 -0.033 1.00 0.00 C ATOM 276 CD GLN A 16 -9.587 -2.327 0.627 1.00 0.00 C ATOM 277 OE1 GLN A 16 -9.857 -3.424 1.118 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.437 -1.308 0.640 1.00 0.00 N ATOM 0 H GLN A 16 -5.643 -3.289 -0.999 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.841 -4.600 0.033 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.344 -2.399 -1.940 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -8.979 -3.016 -1.803 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.450 -2.295 0.682 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.162 -1.026 -0.294 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.171 -0.417 0.221 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.356 -1.416 1.069 1.00 0.00 H new ATOM 287 N ARG A 17 -7.112 -5.627 -2.924 1.00 0.00 N ATOM 288 CA ARG A 17 -7.407 -6.593 -3.973 1.00 0.00 C ATOM 289 C ARG A 17 -8.122 -7.805 -3.404 1.00 0.00 C ATOM 290 O ARG A 17 -9.178 -8.213 -3.883 1.00 0.00 O ATOM 291 CB ARG A 17 -6.104 -7.037 -4.646 1.00 0.00 C ATOM 292 CG ARG A 17 -4.861 -6.870 -3.773 1.00 0.00 C ATOM 293 CD ARG A 17 -3.862 -7.988 -4.010 1.00 0.00 C ATOM 294 NE ARG A 17 -3.345 -7.982 -5.376 1.00 0.00 N ATOM 295 CZ ARG A 17 -2.496 -8.892 -5.852 1.00 0.00 C ATOM 296 NH1 ARG A 17 -2.068 -9.879 -5.076 1.00 0.00 N ATOM 297 NH2 ARG A 17 -2.078 -8.815 -7.108 1.00 0.00 N ATOM 0 H ARG A 17 -6.177 -5.224 -2.986 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.058 -6.118 -4.707 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.195 -8.085 -4.933 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.969 -6.465 -5.564 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.392 -5.910 -3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.152 -6.857 -2.723 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.034 -7.888 -3.309 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.337 -8.948 -3.807 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.652 -7.238 -6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.389 -9.944 -4.110 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.418 -10.573 -5.445 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.406 -8.059 -7.709 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.428 -9.511 -7.473 1.00 0.00 H new ATOM 311 N SER A 18 -7.525 -8.358 -2.369 1.00 0.00 N ATOM 312 CA SER A 18 -8.078 -9.523 -1.690 1.00 0.00 C ATOM 313 C SER A 18 -8.377 -9.214 -0.231 1.00 0.00 C ATOM 314 O SER A 18 -8.957 -10.033 0.480 1.00 0.00 O ATOM 315 CB SER A 18 -7.117 -10.698 -1.766 1.00 0.00 C ATOM 316 OG SER A 18 -6.453 -10.741 -3.017 1.00 0.00 O ATOM 0 H SER A 18 -6.648 -8.019 -1.973 1.00 0.00 H new ATOM 0 HA SER A 18 -9.008 -9.785 -2.196 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.382 -10.622 -0.965 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.664 -11.628 -1.610 1.00 0.00 H new ATOM 0 HG SER A 18 -5.840 -11.506 -3.036 1.00 0.00 H new ATOM 322 N SER A 19 -7.988 -8.022 0.210 1.00 0.00 N ATOM 323 CA SER A 19 -8.231 -7.605 1.588 1.00 0.00 C ATOM 324 C SER A 19 -9.727 -7.568 1.892 1.00 0.00 C ATOM 325 O SER A 19 -10.131 -7.326 3.029 1.00 0.00 O ATOM 326 CB SER A 19 -7.629 -6.228 1.831 1.00 0.00 C ATOM 327 OG SER A 19 -6.930 -6.182 3.063 1.00 0.00 O ATOM 0 H SER A 19 -7.505 -7.330 -0.363 1.00 0.00 H new ATOM 0 HA SER A 19 -7.759 -8.332 2.249 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.951 -5.976 1.016 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.420 -5.478 1.831 1.00 0.00 H new ATOM 0 HG SER A 19 -6.246 -5.481 3.025 1.00 0.00 H new ATOM 333 N ALA A 20 -10.540 -7.804 0.865 1.00 0.00 N ATOM 334 CA ALA A 20 -11.994 -7.798 1.007 1.00 0.00 C ATOM 335 C ALA A 20 -12.429 -8.512 2.277 1.00 0.00 C ATOM 336 O ALA A 20 -13.399 -8.125 2.928 1.00 0.00 O ATOM 337 CB ALA A 20 -12.642 -8.444 -0.207 1.00 0.00 C ATOM 0 H ALA A 20 -10.214 -8.003 -0.081 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.321 -6.760 1.077 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -13.726 -8.434 -0.090 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.369 -7.888 -1.104 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -12.297 -9.474 -0.299 1.00 0.00 H new ATOM 343 N LYS A 21 -11.678 -9.539 2.631 1.00 0.00 N ATOM 344 CA LYS A 21 -11.939 -10.302 3.834 1.00 0.00 C ATOM 345 C LYS A 21 -10.679 -10.374 4.667 1.00 0.00 C ATOM 346 O LYS A 21 -10.071 -11.431 4.841 1.00 0.00 O ATOM 347 CB LYS A 21 -12.409 -11.703 3.499 1.00 0.00 C ATOM 348 CG LYS A 21 -13.548 -11.745 2.493 1.00 0.00 C ATOM 349 CD LYS A 21 -13.068 -12.204 1.125 1.00 0.00 C ATOM 350 CE LYS A 21 -14.213 -12.756 0.290 1.00 0.00 C ATOM 351 NZ LYS A 21 -13.789 -13.922 -0.533 1.00 0.00 N ATOM 0 H LYS A 21 -10.874 -9.865 2.094 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.728 -9.802 4.396 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.568 -12.274 3.105 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.729 -12.198 4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.326 -12.419 2.851 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.997 -10.755 2.409 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.604 -11.368 0.601 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.301 -12.970 1.245 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.031 -13.053 0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.597 -11.972 -0.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.598 -14.268 -1.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.026 -13.633 -1.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.446 -14.681 0.090 1.00 0.00 H new ATOM 365 N LYS A 22 -10.311 -9.229 5.169 1.00 0.00 N ATOM 366 CA LYS A 22 -9.124 -9.081 6.003 1.00 0.00 C ATOM 367 C LYS A 22 -9.472 -8.443 7.338 1.00 0.00 C ATOM 368 O LYS A 22 -9.394 -9.080 8.389 1.00 0.00 O ATOM 369 CB LYS A 22 -8.069 -8.239 5.280 1.00 0.00 C ATOM 370 CG LYS A 22 -6.649 -8.747 5.471 1.00 0.00 C ATOM 371 CD LYS A 22 -6.180 -8.572 6.908 1.00 0.00 C ATOM 372 CE LYS A 22 -5.819 -9.904 7.544 1.00 0.00 C ATOM 373 NZ LYS A 22 -7.022 -10.744 7.798 1.00 0.00 N ATOM 0 H LYS A 22 -10.821 -8.359 5.017 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.719 -10.075 6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.299 -8.220 4.215 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.129 -7.211 5.637 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.599 -9.801 5.197 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.977 -8.211 4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.314 -7.911 6.931 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.965 -8.090 7.491 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.131 -10.443 6.892 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.295 -9.727 8.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.803 -11.453 8.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.803 -10.141 8.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.301 -11.225 6.919 1.00 0.00 H new ATOM 387 N LYS A 23 -9.868 -7.184 7.280 1.00 0.00 N ATOM 388 CA LYS A 23 -10.245 -6.438 8.472 1.00 0.00 C ATOM 389 C LYS A 23 -11.506 -5.625 8.206 1.00 0.00 C ATOM 390 O LYS A 23 -11.520 -4.403 8.360 1.00 0.00 O ATOM 391 CB LYS A 23 -9.104 -5.515 8.905 1.00 0.00 C ATOM 392 CG LYS A 23 -8.730 -4.477 7.858 1.00 0.00 C ATOM 393 CD LYS A 23 -7.583 -4.958 6.981 1.00 0.00 C ATOM 394 CE LYS A 23 -7.840 -4.658 5.513 1.00 0.00 C ATOM 395 NZ LYS A 23 -8.333 -3.268 5.309 1.00 0.00 N ATOM 0 H LYS A 23 -9.938 -6.651 6.413 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.446 -7.145 9.277 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.390 -5.005 9.825 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.226 -6.119 9.135 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.598 -4.257 7.236 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.447 -3.547 8.351 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.657 -4.477 7.295 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.446 -6.031 7.116 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.921 -4.804 4.946 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.572 -5.364 5.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.014 -2.919 4.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.372 -3.260 5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.958 -2.653 6.059 1.00 0.00 H new ATOM 409 N ARG A 24 -12.562 -6.318 7.807 1.00 0.00 N ATOM 410 CA ARG A 24 -13.838 -5.673 7.516 1.00 0.00 C ATOM 411 C ARG A 24 -14.374 -4.945 8.745 1.00 0.00 C ATOM 412 O ARG A 24 -14.952 -5.617 9.624 1.00 0.00 O ATOM 413 CB ARG A 24 -14.857 -6.710 7.034 1.00 0.00 C ATOM 414 CG ARG A 24 -15.460 -6.384 5.677 1.00 0.00 C ATOM 415 CD ARG A 24 -16.473 -7.433 5.250 1.00 0.00 C ATOM 416 NE ARG A 24 -16.364 -7.753 3.829 1.00 0.00 N ATOM 417 CZ ARG A 24 -16.865 -8.856 3.278 1.00 0.00 C ATOM 418 NH1 ARG A 24 -17.510 -9.745 4.022 1.00 0.00 N ATOM 419 NH2 ARG A 24 -16.721 -9.071 1.977 1.00 0.00 N ATOM 420 OXT ARG A 24 -14.207 -3.709 8.819 1.00 0.00 O ATOM 0 H ARG A 24 -12.562 -7.330 7.676 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.676 -4.939 6.727 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.374 -7.686 6.983 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.658 -6.789 7.769 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.942 -5.407 5.717 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.667 -6.318 4.932 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.326 -8.339 5.838 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.479 -7.073 5.464 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.876 -7.093 3.224 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.624 -9.585 5.023 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.891 -10.588 3.593 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.226 -8.391 1.399 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.105 -9.916 1.554 1.00 0.00 H new