USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 Set 1.1: A 7 SER OG : rot 180:sc= 0.893 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -163:sc= 2.17 (180deg=-0.231) USER MOD Single : A 15 LYS NZ :NH3+ 173:sc= 1.28 (180deg=1.05) USER MOD Single : A 21 THR OG1 : rot -77:sc= 1.24 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 144:sc= 2.23 (180deg=-0.317) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 2.750 2.546 -1.926 1.00 0.00 N ATOM 22 CA LEU A 2 2.427 2.133 -3.282 1.00 0.00 C ATOM 23 C LEU A 2 1.374 3.032 -3.949 1.00 0.00 C ATOM 24 O LEU A 2 0.299 2.533 -4.296 1.00 0.00 O ATOM 25 CB LEU A 2 1.942 0.657 -3.346 1.00 0.00 C ATOM 26 CG LEU A 2 3.002 -0.408 -2.980 1.00 0.00 C ATOM 27 CD1 LEU A 2 3.031 -0.734 -1.479 1.00 0.00 C ATOM 28 CD2 LEU A 2 2.750 -1.703 -3.769 1.00 0.00 C ATOM 0 HA LEU A 2 3.362 2.230 -3.834 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.091 0.543 -2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.582 0.454 -4.355 1.00 0.00 H new ATOM 0 HG LEU A 2 3.970 0.018 -3.245 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.795 -1.487 -1.285 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.261 0.170 -0.915 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.058 -1.116 -1.171 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.503 -2.444 -3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.760 -2.089 -3.528 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.808 -1.495 -4.837 1.00 0.00 H new ATOM 40 N PRO A 3 1.577 4.329 -4.238 1.00 0.00 N ATOM 41 CA PRO A 3 0.567 5.172 -4.887 1.00 0.00 C ATOM 42 C PRO A 3 0.373 4.803 -6.349 1.00 0.00 C ATOM 43 O PRO A 3 -0.543 5.309 -7.000 1.00 0.00 O ATOM 44 CB PRO A 3 1.137 6.593 -4.740 1.00 0.00 C ATOM 45 CG PRO A 3 2.653 6.387 -4.712 1.00 0.00 C ATOM 46 CD PRO A 3 2.788 5.091 -3.916 1.00 0.00 C ATOM 0 HA PRO A 3 -0.420 5.059 -4.438 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.837 7.231 -5.571 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.783 7.072 -3.827 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.070 6.294 -5.715 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.168 7.217 -4.229 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.687 4.544 -4.199 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.859 5.289 -2.846 1.00 0.00 H new ATOM 54 N ILE A 4 1.211 3.898 -6.889 1.00 0.00 N ATOM 55 CA ILE A 4 1.108 3.323 -8.214 1.00 0.00 C ATOM 56 C ILE A 4 -0.224 2.614 -8.402 1.00 0.00 C ATOM 57 O ILE A 4 -0.891 2.796 -9.416 1.00 0.00 O ATOM 58 CB ILE A 4 2.255 2.349 -8.502 1.00 0.00 C ATOM 59 CG1 ILE A 4 3.647 2.981 -8.238 1.00 0.00 C ATOM 60 CG2 ILE A 4 2.177 1.883 -9.975 1.00 0.00 C ATOM 61 CD1 ILE A 4 4.217 2.711 -6.838 1.00 0.00 C ATOM 0 H ILE A 4 2.015 3.539 -6.374 1.00 0.00 H new ATOM 0 HA ILE A 4 1.174 4.150 -8.922 1.00 0.00 H new ATOM 0 HB ILE A 4 2.143 1.503 -7.824 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.350 2.603 -8.981 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.576 4.059 -8.385 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.993 1.190 -10.181 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.224 1.384 -10.149 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.259 2.747 -10.635 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.191 3.190 -6.743 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.540 3.114 -6.085 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.325 1.637 -6.690 1.00 0.00 H new ATOM 73 N LEU A 5 -0.684 1.841 -7.395 1.00 0.00 N ATOM 74 CA LEU A 5 -1.951 1.125 -7.433 1.00 0.00 C ATOM 75 C LEU A 5 -3.148 2.060 -7.549 1.00 0.00 C ATOM 76 O LEU A 5 -4.015 1.868 -8.397 1.00 0.00 O ATOM 77 CB LEU A 5 -2.100 0.219 -6.183 1.00 0.00 C ATOM 78 CG LEU A 5 -1.455 -1.184 -6.312 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.043 -1.169 -6.655 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.674 -1.976 -5.015 1.00 0.00 C ATOM 0 H LEU A 5 -0.169 1.703 -6.526 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.937 0.506 -8.330 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.657 0.729 -5.328 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.161 0.096 -5.966 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.953 -1.662 -7.156 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.410 -2.193 -6.725 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.193 -0.663 -7.609 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.590 -0.640 -5.874 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.219 -2.962 -5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.216 -1.443 -4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.743 -2.086 -4.832 1.00 0.00 H new ATOM 92 N ALA A 6 -3.186 3.150 -6.754 1.00 0.00 N ATOM 93 CA ALA A 6 -4.201 4.186 -6.849 1.00 0.00 C ATOM 94 C ALA A 6 -4.176 4.918 -8.190 1.00 0.00 C ATOM 95 O ALA A 6 -5.201 5.157 -8.830 1.00 0.00 O ATOM 96 CB ALA A 6 -4.001 5.191 -5.698 1.00 0.00 C ATOM 0 H ALA A 6 -2.497 3.325 -6.022 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.175 3.703 -6.774 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.758 5.972 -5.761 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.092 4.673 -4.743 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.010 5.639 -5.774 1.00 0.00 H new ATOM 102 N SER A 7 -2.962 5.243 -8.682 1.00 0.00 N ATOM 103 CA SER A 7 -2.740 5.862 -9.981 1.00 0.00 C ATOM 104 C SER A 7 -3.234 5.004 -11.140 1.00 0.00 C ATOM 105 O SER A 7 -3.905 5.500 -12.051 1.00 0.00 O ATOM 106 CB SER A 7 -1.225 6.174 -10.167 1.00 0.00 C ATOM 107 OG SER A 7 -0.925 6.942 -11.341 1.00 0.00 O ATOM 0 H SER A 7 -2.098 5.074 -8.167 1.00 0.00 H new ATOM 0 HA SER A 7 -3.321 6.784 -9.996 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.866 6.714 -9.291 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.674 5.234 -10.210 1.00 0.00 H new ATOM 0 HG SER A 7 0.041 7.100 -11.391 1.00 0.00 H new ATOM 113 N LEU A 8 -2.943 3.688 -11.125 1.00 0.00 N ATOM 114 CA LEU A 8 -3.478 2.727 -12.071 1.00 0.00 C ATOM 115 C LEU A 8 -4.983 2.552 -11.953 1.00 0.00 C ATOM 116 O LEU A 8 -5.686 2.580 -12.959 1.00 0.00 O ATOM 117 CB LEU A 8 -2.806 1.341 -11.909 1.00 0.00 C ATOM 118 CG LEU A 8 -1.315 1.291 -12.310 1.00 0.00 C ATOM 119 CD1 LEU A 8 -0.709 -0.059 -11.900 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.098 1.527 -13.813 1.00 0.00 C ATOM 0 H LEU A 8 -2.317 3.270 -10.437 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.256 3.137 -13.056 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.898 1.028 -10.869 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.354 0.615 -12.510 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.813 2.102 -11.782 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.343 -0.088 -12.186 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.795 -0.184 -10.821 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.243 -0.865 -12.402 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.033 1.481 -14.038 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.623 0.759 -14.381 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.485 2.509 -14.087 1.00 0.00 H new ATOM 132 N ALA A 9 -5.528 2.421 -10.727 1.00 0.00 N ATOM 133 CA ALA A 9 -6.945 2.227 -10.484 1.00 0.00 C ATOM 134 C ALA A 9 -7.821 3.367 -10.988 1.00 0.00 C ATOM 135 O ALA A 9 -8.825 3.141 -11.656 1.00 0.00 O ATOM 136 CB ALA A 9 -7.186 2.022 -8.977 1.00 0.00 C ATOM 0 H ALA A 9 -4.973 2.450 -9.872 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.235 1.343 -11.051 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.251 1.876 -8.795 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.636 1.144 -8.637 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.842 2.900 -8.431 1.00 0.00 H new ATOM 142 N ALA A 10 -7.429 4.632 -10.748 1.00 0.00 N ATOM 143 CA ALA A 10 -8.151 5.785 -11.253 1.00 0.00 C ATOM 144 C ALA A 10 -8.206 5.868 -12.781 1.00 0.00 C ATOM 145 O ALA A 10 -9.236 6.157 -13.387 1.00 0.00 O ATOM 146 CB ALA A 10 -7.499 7.060 -10.682 1.00 0.00 C ATOM 0 H ALA A 10 -6.603 4.869 -10.198 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.186 5.684 -10.926 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.030 7.937 -11.052 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.549 7.038 -9.593 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.456 7.108 -10.996 1.00 0.00 H new ATOM 152 N LYS A 11 -7.078 5.596 -13.464 1.00 0.00 N ATOM 153 CA LYS A 11 -7.038 5.617 -14.915 1.00 0.00 C ATOM 154 C LYS A 11 -7.657 4.388 -15.573 1.00 0.00 C ATOM 155 O LYS A 11 -8.427 4.505 -16.534 1.00 0.00 O ATOM 156 CB LYS A 11 -5.579 5.809 -15.403 1.00 0.00 C ATOM 157 CG LYS A 11 -5.100 7.257 -15.193 1.00 0.00 C ATOM 158 CD LYS A 11 -3.662 7.527 -15.680 1.00 0.00 C ATOM 159 CE LYS A 11 -2.538 6.962 -14.800 1.00 0.00 C ATOM 160 NZ LYS A 11 -2.678 7.473 -13.426 1.00 0.00 N ATOM 0 H LYS A 11 -6.189 5.361 -13.023 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.654 6.462 -15.222 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.922 5.126 -14.866 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.511 5.552 -16.460 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.780 7.931 -15.714 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.163 7.498 -14.132 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.555 7.113 -16.683 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.524 8.605 -15.764 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.577 5.873 -14.799 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.567 7.246 -15.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.785 7.335 -12.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.908 8.487 -13.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.440 6.959 -12.940 1.00 0.00 H new ATOM 174 N PHE A 12 -7.329 3.182 -15.076 1.00 0.00 N ATOM 175 CA PHE A 12 -7.573 1.937 -15.779 1.00 0.00 C ATOM 176 C PHE A 12 -8.541 1.008 -15.070 1.00 0.00 C ATOM 177 O PHE A 12 -9.043 0.078 -15.688 1.00 0.00 O ATOM 178 CB PHE A 12 -6.244 1.163 -15.987 1.00 0.00 C ATOM 179 CG PHE A 12 -5.241 2.015 -16.719 1.00 0.00 C ATOM 180 CD1 PHE A 12 -4.033 2.375 -16.100 1.00 0.00 C ATOM 181 CD2 PHE A 12 -5.494 2.463 -18.026 1.00 0.00 C ATOM 182 CE1 PHE A 12 -3.096 3.174 -16.767 1.00 0.00 C ATOM 183 CE2 PHE A 12 -4.562 3.266 -18.698 1.00 0.00 C ATOM 184 CZ PHE A 12 -3.363 3.622 -18.067 1.00 0.00 C ATOM 0 H PHE A 12 -6.884 3.057 -14.167 1.00 0.00 H new ATOM 0 HA PHE A 12 -8.022 2.230 -16.728 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.837 0.862 -15.021 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.434 0.250 -16.551 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.824 2.032 -15.098 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.415 2.186 -18.518 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.170 3.444 -16.281 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.768 3.610 -19.701 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.645 4.242 -18.583 1.00 0.00 H new ATOM 194 N GLY A 13 -8.888 1.243 -13.788 1.00 0.00 N ATOM 195 CA GLY A 13 -9.864 0.443 -13.032 1.00 0.00 C ATOM 196 C GLY A 13 -11.225 0.275 -13.673 1.00 0.00 C ATOM 197 O GLY A 13 -11.620 -0.855 -13.951 1.00 0.00 O ATOM 0 H GLY A 13 -8.489 2.008 -13.243 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.440 -0.547 -12.863 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.000 0.903 -12.053 1.00 0.00 H new ATOM 201 N PRO A 14 -11.963 1.330 -14.009 1.00 0.00 N ATOM 202 CA PRO A 14 -13.220 1.212 -14.751 1.00 0.00 C ATOM 203 C PRO A 14 -13.025 0.778 -16.196 1.00 0.00 C ATOM 204 O PRO A 14 -14.007 0.591 -16.906 1.00 0.00 O ATOM 205 CB PRO A 14 -13.859 2.611 -14.632 1.00 0.00 C ATOM 206 CG PRO A 14 -12.706 3.550 -14.264 1.00 0.00 C ATOM 207 CD PRO A 14 -11.798 2.662 -13.420 1.00 0.00 C ATOM 0 HA PRO A 14 -13.858 0.429 -14.343 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.327 2.911 -15.570 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.637 2.625 -13.869 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.193 3.926 -15.149 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.055 4.418 -13.705 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.761 2.993 -13.465 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.091 2.674 -12.370 1.00 0.00 H new ATOM 215 N LYS A 15 -11.777 0.620 -16.675 1.00 0.00 N ATOM 216 CA LYS A 15 -11.494 0.165 -18.021 1.00 0.00 C ATOM 217 C LYS A 15 -11.121 -1.313 -18.007 1.00 0.00 C ATOM 218 O LYS A 15 -11.045 -1.950 -19.053 1.00 0.00 O ATOM 219 CB LYS A 15 -10.309 0.966 -18.634 1.00 0.00 C ATOM 220 CG LYS A 15 -10.308 2.478 -18.325 1.00 0.00 C ATOM 221 CD LYS A 15 -11.476 3.272 -18.934 1.00 0.00 C ATOM 222 CE LYS A 15 -11.750 4.611 -18.231 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.511 5.408 -18.083 1.00 0.00 N ATOM 0 H LYS A 15 -10.940 0.810 -16.123 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.390 0.320 -18.622 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.375 0.537 -18.271 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.322 0.833 -19.716 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.324 2.611 -17.243 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.372 2.905 -18.685 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.264 3.462 -19.986 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.378 2.661 -18.895 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.484 5.180 -18.802 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.184 4.426 -17.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.747 6.351 -17.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.867 4.929 -17.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.048 5.504 -19.009 1.00 0.00 H new ATOM 237 N LEU A 16 -10.918 -1.912 -16.812 1.00 0.00 N ATOM 238 CA LEU A 16 -10.463 -3.280 -16.618 1.00 0.00 C ATOM 239 C LEU A 16 -11.432 -4.295 -17.186 1.00 0.00 C ATOM 240 O LEU A 16 -11.053 -5.235 -17.879 1.00 0.00 O ATOM 241 CB LEU A 16 -10.205 -3.518 -15.109 1.00 0.00 C ATOM 242 CG LEU A 16 -9.526 -4.854 -14.728 1.00 0.00 C ATOM 243 CD1 LEU A 16 -8.669 -4.663 -13.467 1.00 0.00 C ATOM 244 CD2 LEU A 16 -10.531 -5.991 -14.481 1.00 0.00 C ATOM 0 H LEU A 16 -11.077 -1.424 -15.930 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.533 -3.418 -17.169 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.586 -2.702 -14.736 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.160 -3.459 -14.586 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.907 -5.142 -15.578 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.193 -5.608 -13.204 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.903 -3.912 -13.658 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.302 -4.334 -12.643 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.993 -6.902 -14.218 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.199 -5.715 -13.665 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.115 -6.163 -15.385 1.00 0.00 H new ATOM 256 N PHE A 17 -12.740 -4.066 -16.972 1.00 0.00 N ATOM 257 CA PHE A 17 -13.829 -4.869 -17.499 1.00 0.00 C ATOM 258 C PHE A 17 -13.815 -4.922 -19.024 1.00 0.00 C ATOM 259 O PHE A 17 -14.005 -5.966 -19.647 1.00 0.00 O ATOM 260 CB PHE A 17 -15.192 -4.295 -17.027 1.00 0.00 C ATOM 261 CG PHE A 17 -15.155 -4.050 -15.543 1.00 0.00 C ATOM 262 CD1 PHE A 17 -15.068 -2.740 -15.037 1.00 0.00 C ATOM 263 CD2 PHE A 17 -15.140 -5.130 -14.645 1.00 0.00 C ATOM 264 CE1 PHE A 17 -14.960 -2.516 -13.659 1.00 0.00 C ATOM 265 CE2 PHE A 17 -15.036 -4.908 -13.266 1.00 0.00 C ATOM 266 CZ PHE A 17 -14.943 -3.601 -12.774 1.00 0.00 C ATOM 0 H PHE A 17 -13.067 -3.284 -16.404 1.00 0.00 H new ATOM 0 HA PHE A 17 -13.693 -5.882 -17.120 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -15.407 -3.365 -17.553 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -15.994 -4.992 -17.270 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -15.085 -1.901 -15.717 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -15.209 -6.140 -15.021 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -14.890 -1.507 -13.279 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -15.028 -5.745 -12.583 1.00 0.00 H new ATOM 0 HZ PHE A 17 -14.858 -3.429 -11.711 1.00 0.00 H new ATOM 276 N CYS A 18 -13.531 -3.770 -19.665 1.00 0.00 N ATOM 277 CA CYS A 18 -13.300 -3.664 -21.092 1.00 0.00 C ATOM 278 C CYS A 18 -12.046 -4.379 -21.566 1.00 0.00 C ATOM 279 O CYS A 18 -12.057 -5.014 -22.613 1.00 0.00 O ATOM 280 CB CYS A 18 -13.237 -2.190 -21.562 1.00 0.00 C ATOM 281 SG CYS A 18 -14.760 -1.282 -21.168 1.00 0.00 S ATOM 0 H CYS A 18 -13.458 -2.876 -19.180 1.00 0.00 H new ATOM 0 HA CYS A 18 -14.160 -4.161 -21.541 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.388 -1.695 -21.090 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -13.066 -2.160 -22.638 1.00 0.00 H new ATOM 286 N LEU A 19 -10.924 -4.310 -20.824 1.00 0.00 N ATOM 287 CA LEU A 19 -9.709 -5.041 -21.164 1.00 0.00 C ATOM 288 C LEU A 19 -9.888 -6.557 -21.129 1.00 0.00 C ATOM 289 O LEU A 19 -9.521 -7.254 -22.072 1.00 0.00 O ATOM 290 CB LEU A 19 -8.538 -4.645 -20.228 1.00 0.00 C ATOM 291 CG LEU A 19 -8.087 -3.172 -20.345 1.00 0.00 C ATOM 292 CD1 LEU A 19 -7.088 -2.827 -19.230 1.00 0.00 C ATOM 293 CD2 LEU A 19 -7.469 -2.860 -21.717 1.00 0.00 C ATOM 0 H LEU A 19 -10.844 -3.746 -19.978 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.476 -4.759 -22.191 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.833 -4.839 -19.197 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.686 -5.290 -20.442 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.979 -2.555 -20.238 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.780 -1.786 -19.327 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.560 -2.977 -18.259 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.214 -3.473 -19.312 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.168 -1.813 -21.751 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.597 -3.494 -21.876 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.204 -3.051 -22.499 1.00 0.00 H new ATOM 305 N VAL A 20 -10.538 -7.087 -20.071 1.00 0.00 N ATOM 306 CA VAL A 20 -10.849 -8.504 -19.895 1.00 0.00 C ATOM 307 C VAL A 20 -11.748 -9.050 -21.000 1.00 0.00 C ATOM 308 O VAL A 20 -11.583 -10.170 -21.476 1.00 0.00 O ATOM 309 CB VAL A 20 -11.463 -8.750 -18.515 1.00 0.00 C ATOM 310 CG1 VAL A 20 -11.966 -10.200 -18.348 1.00 0.00 C ATOM 311 CG2 VAL A 20 -10.389 -8.469 -17.445 1.00 0.00 C ATOM 0 H VAL A 20 -10.868 -6.513 -19.295 1.00 0.00 H new ATOM 0 HA VAL A 20 -9.908 -9.050 -19.964 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.321 -8.087 -18.404 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -12.393 -10.325 -17.353 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -12.728 -10.409 -19.099 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -11.133 -10.891 -18.475 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -10.809 -8.639 -16.454 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -9.540 -9.135 -17.598 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -10.057 -7.434 -17.525 1.00 0.00 H new ATOM 321 N THR A 21 -12.715 -8.246 -21.474 1.00 0.00 N ATOM 322 CA THR A 21 -13.676 -8.670 -22.491 1.00 0.00 C ATOM 323 C THR A 21 -13.235 -8.323 -23.903 1.00 0.00 C ATOM 324 O THR A 21 -13.979 -8.533 -24.859 1.00 0.00 O ATOM 325 CB THR A 21 -15.065 -8.072 -22.271 1.00 0.00 C ATOM 326 OG1 THR A 21 -15.024 -6.664 -22.080 1.00 0.00 O ATOM 327 CG2 THR A 21 -15.687 -8.672 -21.002 1.00 0.00 C ATOM 0 H THR A 21 -12.847 -7.285 -21.159 1.00 0.00 H new ATOM 0 HA THR A 21 -13.722 -9.754 -22.384 1.00 0.00 H new ATOM 0 HB THR A 21 -15.647 -8.300 -23.164 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.729 -6.466 -21.167 1.00 0.00 H new ATOM 0 HG21 THR A 21 -16.678 -8.245 -20.846 1.00 0.00 H new ATOM 0 HG22 THR A 21 -15.771 -9.753 -21.114 1.00 0.00 H new ATOM 0 HG23 THR A 21 -15.054 -8.444 -20.144 1.00 0.00 H new ATOM 335 N LYS A 22 -11.997 -7.805 -24.082 1.00 0.00 N ATOM 336 CA LYS A 22 -11.439 -7.404 -25.367 1.00 0.00 C ATOM 337 C LYS A 22 -12.272 -6.317 -26.057 1.00 0.00 C ATOM 338 O LYS A 22 -12.664 -6.418 -27.224 1.00 0.00 O ATOM 339 CB LYS A 22 -11.133 -8.629 -26.276 1.00 0.00 C ATOM 340 CG LYS A 22 -10.151 -8.358 -27.433 1.00 0.00 C ATOM 341 CD LYS A 22 -9.889 -9.616 -28.286 1.00 0.00 C ATOM 342 CE LYS A 22 -8.931 -9.363 -29.459 1.00 0.00 C ATOM 343 NZ LYS A 22 -8.732 -10.599 -30.254 1.00 0.00 N ATOM 0 H LYS A 22 -11.352 -7.656 -23.306 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.475 -6.937 -25.166 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.728 -9.429 -25.656 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -12.071 -8.994 -26.695 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.551 -7.568 -28.068 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.207 -7.994 -27.028 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.475 -10.399 -27.650 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.837 -9.988 -28.674 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.331 -8.575 -30.097 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.971 -9.010 -29.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.081 -10.404 -31.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.329 -11.341 -29.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.646 -10.920 -30.632 1.00 0.00 H new ATOM 357 N LYS A 23 -12.567 -5.248 -25.285 1.00 0.00 N ATOM 358 CA LYS A 23 -13.458 -4.138 -25.576 1.00 0.00 C ATOM 359 C LYS A 23 -14.910 -4.498 -25.256 1.00 0.00 C ATOM 360 O LYS A 23 -15.529 -5.352 -25.890 1.00 0.00 O ATOM 361 CB LYS A 23 -13.176 -3.429 -26.943 1.00 0.00 C ATOM 362 CG LYS A 23 -14.266 -2.536 -27.571 1.00 0.00 C ATOM 363 CD LYS A 23 -15.463 -3.227 -28.277 1.00 0.00 C ATOM 364 CE LYS A 23 -15.171 -4.405 -29.229 1.00 0.00 C ATOM 365 NZ LYS A 23 -14.986 -5.674 -28.487 1.00 0.00 N ATOM 0 H LYS A 23 -12.142 -5.145 -24.363 1.00 0.00 H new ATOM 0 HA LYS A 23 -13.227 -3.326 -24.887 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.284 -2.816 -26.816 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.929 -4.204 -27.669 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -14.667 -1.897 -26.784 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.783 -1.882 -28.297 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.143 -3.585 -27.504 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.998 -2.466 -28.845 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.993 -4.513 -29.937 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.275 -4.189 -29.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.385 -6.460 -29.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.971 -5.840 -28.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.472 -5.614 -27.569 1.00 0.00 H new ATOM 379 N CYS A 24 -15.494 -3.850 -24.227 1.00 0.00 N ATOM 380 CA CYS A 24 -16.862 -4.102 -23.803 1.00 0.00 C ATOM 381 C CYS A 24 -17.868 -3.260 -24.573 1.00 0.00 C ATOM 382 O CYS A 24 -17.596 -2.757 -25.664 1.00 0.00 O ATOM 383 CB CYS A 24 -17.041 -3.842 -22.282 1.00 0.00 C ATOM 384 SG CYS A 24 -16.476 -2.197 -21.738 1.00 0.00 S ATOM 0 H CYS A 24 -15.018 -3.138 -23.674 1.00 0.00 H new ATOM 0 HA CYS A 24 -17.055 -5.153 -24.016 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -18.094 -3.956 -22.026 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -16.494 -4.604 -21.727 1.00 0.00 H new