USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 7 SER OG : rot 76:sc= 0.941 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 1.12 (180deg=1.1) USER MOD Single : A 15 LYS NZ :NH3+ 151:sc= 1.96 (180deg=1.55) USER MOD Single : A 18 SER OG : rot 71:sc= 1.02 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -175:sc= 1.25 (180deg=1.06) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -10.891 -24.609 -1.914 1.00 0.00 N ATOM 22 CA LEU A 2 -9.730 -23.730 -1.947 1.00 0.00 C ATOM 23 C LEU A 2 -10.158 -22.314 -2.347 1.00 0.00 C ATOM 24 O LEU A 2 -11.058 -22.194 -3.181 1.00 0.00 O ATOM 25 CB LEU A 2 -8.639 -24.258 -2.919 1.00 0.00 C ATOM 26 CG LEU A 2 -7.686 -25.321 -2.322 1.00 0.00 C ATOM 27 CD1 LEU A 2 -8.400 -26.553 -1.744 1.00 0.00 C ATOM 28 CD2 LEU A 2 -6.656 -25.754 -3.377 1.00 0.00 C ATOM 0 HA LEU A 2 -9.297 -23.708 -0.947 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.130 -24.683 -3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.044 -23.413 -3.266 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.189 -24.841 -1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.661 -27.249 -1.346 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.073 -26.242 -0.945 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.973 -27.044 -2.531 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.989 -26.502 -2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.173 -26.179 -4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.074 -24.889 -3.694 1.00 0.00 H new ATOM 40 N PRO A 3 -9.614 -21.230 -1.784 1.00 0.00 N ATOM 41 CA PRO A 3 -10.238 -19.910 -1.836 1.00 0.00 C ATOM 42 C PRO A 3 -10.528 -19.385 -3.235 1.00 0.00 C ATOM 43 O PRO A 3 -9.614 -19.136 -4.025 1.00 0.00 O ATOM 44 CB PRO A 3 -9.286 -19.005 -1.027 1.00 0.00 C ATOM 45 CG PRO A 3 -7.960 -19.774 -0.981 1.00 0.00 C ATOM 46 CD PRO A 3 -8.412 -21.232 -0.953 1.00 0.00 C ATOM 0 HA PRO A 3 -11.242 -19.943 -1.414 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.163 -18.033 -1.505 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.672 -18.821 -0.024 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.339 -19.560 -1.851 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.374 -19.516 -0.099 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.647 -21.897 -1.354 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.626 -21.567 0.062 1.00 0.00 H new ATOM 54 N ILE A 4 -11.822 -19.148 -3.532 1.00 0.00 N ATOM 55 CA ILE A 4 -12.311 -18.734 -4.836 1.00 0.00 C ATOM 56 C ILE A 4 -11.805 -17.355 -5.213 1.00 0.00 C ATOM 57 O ILE A 4 -11.326 -17.134 -6.321 1.00 0.00 O ATOM 58 CB ILE A 4 -13.839 -18.794 -4.890 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.328 -20.229 -4.558 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.341 -18.348 -6.285 1.00 0.00 C ATOM 61 CD1 ILE A 4 -15.852 -20.347 -4.422 1.00 0.00 C ATOM 0 H ILE A 4 -12.567 -19.246 -2.842 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.917 -19.435 -5.572 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.249 -18.112 -4.146 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.988 -20.909 -5.340 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.863 -20.555 -3.628 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.430 -18.395 -6.312 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.017 -17.326 -6.479 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.931 -19.009 -7.048 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.118 -21.378 -4.190 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.197 -19.694 -3.621 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.325 -20.053 -5.359 1.00 0.00 H new ATOM 73 N LEU A 5 -11.842 -16.396 -4.266 1.00 0.00 N ATOM 74 CA LEU A 5 -11.396 -15.030 -4.467 1.00 0.00 C ATOM 75 C LEU A 5 -9.912 -14.936 -4.795 1.00 0.00 C ATOM 76 O LEU A 5 -9.512 -14.234 -5.720 1.00 0.00 O ATOM 77 CB LEU A 5 -11.690 -14.146 -3.223 1.00 0.00 C ATOM 78 CG LEU A 5 -13.182 -13.923 -2.854 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.018 -13.426 -4.045 1.00 0.00 C ATOM 80 CD2 LEU A 5 -13.860 -15.130 -2.180 1.00 0.00 C ATOM 0 H LEU A 5 -12.193 -16.568 -3.324 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.962 -14.662 -5.323 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.192 -14.594 -2.363 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.231 -13.170 -3.384 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.152 -13.133 -2.103 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.052 -13.287 -3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.616 -12.477 -4.401 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.979 -14.161 -4.849 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.899 -14.886 -1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.824 -15.989 -2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.337 -15.371 -1.254 1.00 0.00 H new ATOM 92 N ALA A 6 -9.059 -15.693 -4.074 1.00 0.00 N ATOM 93 CA ALA A 6 -7.637 -15.783 -4.346 1.00 0.00 C ATOM 94 C ALA A 6 -7.340 -16.406 -5.705 1.00 0.00 C ATOM 95 O ALA A 6 -6.522 -15.908 -6.475 1.00 0.00 O ATOM 96 CB ALA A 6 -6.952 -16.600 -3.234 1.00 0.00 C ATOM 0 H ALA A 6 -9.357 -16.260 -3.280 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.242 -14.767 -4.367 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.883 -16.668 -3.438 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.108 -16.109 -2.273 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.380 -17.602 -3.203 1.00 0.00 H new ATOM 102 N SER A 7 -8.057 -17.496 -6.044 1.00 0.00 N ATOM 103 CA SER A 7 -7.961 -18.179 -7.328 1.00 0.00 C ATOM 104 C SER A 7 -8.379 -17.309 -8.503 1.00 0.00 C ATOM 105 O SER A 7 -7.696 -17.238 -9.522 1.00 0.00 O ATOM 106 CB SER A 7 -8.837 -19.458 -7.361 1.00 0.00 C ATOM 107 OG SER A 7 -8.471 -20.353 -6.310 1.00 0.00 O ATOM 0 H SER A 7 -8.731 -17.927 -5.411 1.00 0.00 H new ATOM 0 HA SER A 7 -6.905 -18.431 -7.429 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.888 -19.186 -7.263 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.725 -19.956 -8.324 1.00 0.00 H new ATOM 0 HG SER A 7 -8.822 -20.018 -5.458 1.00 0.00 H new ATOM 113 N LEU A 8 -9.504 -16.578 -8.371 1.00 0.00 N ATOM 114 CA LEU A 8 -9.999 -15.621 -9.347 1.00 0.00 C ATOM 115 C LEU A 8 -9.046 -14.453 -9.543 1.00 0.00 C ATOM 116 O LEU A 8 -8.727 -14.064 -10.667 1.00 0.00 O ATOM 117 CB LEU A 8 -11.403 -15.136 -8.897 1.00 0.00 C ATOM 118 CG LEU A 8 -12.232 -14.336 -9.929 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.730 -14.498 -9.622 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.893 -12.836 -9.965 1.00 0.00 C ATOM 0 H LEU A 8 -10.104 -16.649 -7.549 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.072 -16.113 -10.317 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.984 -16.009 -8.599 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.279 -14.517 -8.008 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.979 -14.745 -10.907 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -14.314 -13.934 -10.350 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -14.001 -15.552 -9.678 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.939 -14.123 -8.620 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.514 -12.341 -10.712 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -12.083 -12.396 -8.986 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.842 -12.707 -10.223 1.00 0.00 H new ATOM 132 N ALA A 9 -8.511 -13.899 -8.438 1.00 0.00 N ATOM 133 CA ALA A 9 -7.513 -12.853 -8.453 1.00 0.00 C ATOM 134 C ALA A 9 -6.212 -13.274 -9.132 1.00 0.00 C ATOM 135 O ALA A 9 -5.659 -12.541 -9.947 1.00 0.00 O ATOM 136 CB ALA A 9 -7.252 -12.403 -7.007 1.00 0.00 C ATOM 0 H ALA A 9 -8.778 -14.185 -7.496 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.902 -12.025 -9.046 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.501 -11.613 -7.002 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.177 -12.026 -6.571 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.893 -13.250 -6.422 1.00 0.00 H new ATOM 142 N ALA A 10 -5.724 -14.502 -8.867 1.00 0.00 N ATOM 143 CA ALA A 10 -4.604 -15.100 -9.568 1.00 0.00 C ATOM 144 C ALA A 10 -4.854 -15.301 -11.065 1.00 0.00 C ATOM 145 O ALA A 10 -3.987 -15.031 -11.894 1.00 0.00 O ATOM 146 CB ALA A 10 -4.254 -16.447 -8.907 1.00 0.00 C ATOM 0 H ALA A 10 -6.115 -15.106 -8.144 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.770 -14.402 -9.491 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.412 -16.901 -9.430 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.986 -16.281 -7.863 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.116 -17.113 -8.959 1.00 0.00 H new ATOM 152 N LYS A 11 -6.070 -15.744 -11.452 1.00 0.00 N ATOM 153 CA LYS A 11 -6.499 -15.873 -12.838 1.00 0.00 C ATOM 154 C LYS A 11 -6.550 -14.527 -13.577 1.00 0.00 C ATOM 155 O LYS A 11 -6.157 -14.417 -14.743 1.00 0.00 O ATOM 156 CB LYS A 11 -7.875 -16.596 -12.902 1.00 0.00 C ATOM 157 CG LYS A 11 -8.127 -17.550 -14.096 1.00 0.00 C ATOM 158 CD LYS A 11 -8.092 -16.906 -15.496 1.00 0.00 C ATOM 159 CE LYS A 11 -6.758 -17.115 -16.233 1.00 0.00 C ATOM 160 NZ LYS A 11 -6.422 -15.922 -17.041 1.00 0.00 N ATOM 0 H LYS A 11 -6.788 -16.025 -10.784 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.750 -16.474 -13.354 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.997 -17.168 -11.983 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.655 -15.835 -12.909 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.381 -18.344 -14.065 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.100 -18.022 -13.959 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.900 -17.321 -16.099 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.282 -15.837 -15.401 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.964 -17.309 -15.512 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.825 -17.991 -16.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.574 -16.116 -17.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.217 -15.694 -17.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.238 -15.116 -16.410 1.00 0.00 H new ATOM 174 N PHE A 12 -7.029 -13.457 -12.905 1.00 0.00 N ATOM 175 CA PHE A 12 -6.943 -12.076 -13.364 1.00 0.00 C ATOM 176 C PHE A 12 -5.492 -11.609 -13.499 1.00 0.00 C ATOM 177 O PHE A 12 -5.120 -10.920 -14.453 1.00 0.00 O ATOM 178 CB PHE A 12 -7.729 -11.150 -12.390 1.00 0.00 C ATOM 179 CG PHE A 12 -7.698 -9.694 -12.793 1.00 0.00 C ATOM 180 CD1 PHE A 12 -7.052 -8.748 -11.979 1.00 0.00 C ATOM 181 CD2 PHE A 12 -8.312 -9.262 -13.980 1.00 0.00 C ATOM 182 CE1 PHE A 12 -7.038 -7.392 -12.333 1.00 0.00 C ATOM 183 CE2 PHE A 12 -8.294 -7.908 -14.342 1.00 0.00 C ATOM 184 CZ PHE A 12 -7.659 -6.972 -13.516 1.00 0.00 C ATOM 0 H PHE A 12 -7.498 -13.546 -12.003 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.391 -12.021 -14.356 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.765 -11.484 -12.340 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.312 -11.251 -11.388 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.562 -9.069 -11.072 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.803 -9.980 -14.620 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.549 -6.672 -11.694 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -8.769 -7.587 -15.257 1.00 0.00 H new ATOM 0 HZ PHE A 12 -7.648 -5.928 -13.791 1.00 0.00 H new ATOM 194 N GLY A 13 -4.637 -11.985 -12.538 1.00 0.00 N ATOM 195 CA GLY A 13 -3.194 -11.883 -12.634 1.00 0.00 C ATOM 196 C GLY A 13 -2.589 -11.421 -11.337 1.00 0.00 C ATOM 197 O GLY A 13 -3.245 -10.720 -10.570 1.00 0.00 O ATOM 0 H GLY A 13 -4.950 -12.379 -11.651 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.777 -12.852 -12.907 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.929 -11.186 -13.429 1.00 0.00 H new ATOM 201 N PRO A 14 -1.322 -11.736 -11.062 1.00 0.00 N ATOM 202 CA PRO A 14 -0.682 -11.578 -9.751 1.00 0.00 C ATOM 203 C PRO A 14 -0.470 -10.133 -9.328 1.00 0.00 C ATOM 204 O PRO A 14 0.069 -9.903 -8.248 1.00 0.00 O ATOM 205 CB PRO A 14 0.653 -12.327 -9.905 1.00 0.00 C ATOM 206 CG PRO A 14 0.966 -12.234 -11.399 1.00 0.00 C ATOM 207 CD PRO A 14 -0.417 -12.367 -12.031 1.00 0.00 C ATOM 0 HA PRO A 14 -1.316 -11.973 -8.957 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.438 -11.868 -9.304 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.568 -13.364 -9.580 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.441 -11.288 -11.657 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.639 -13.027 -11.723 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.461 -11.869 -12.999 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.679 -13.412 -12.198 1.00 0.00 H new ATOM 215 N LYS A 15 -0.864 -9.163 -10.172 1.00 0.00 N ATOM 216 CA LYS A 15 -0.887 -7.719 -10.014 1.00 0.00 C ATOM 217 C LYS A 15 -1.040 -7.210 -8.580 1.00 0.00 C ATOM 218 O LYS A 15 -0.127 -6.620 -8.008 1.00 0.00 O ATOM 219 CB LYS A 15 -2.095 -7.196 -10.848 1.00 0.00 C ATOM 220 CG LYS A 15 -2.051 -7.502 -12.361 1.00 0.00 C ATOM 221 CD LYS A 15 -3.472 -7.701 -12.934 1.00 0.00 C ATOM 222 CE LYS A 15 -3.526 -7.853 -14.462 1.00 0.00 C ATOM 223 NZ LYS A 15 -4.880 -8.265 -14.899 1.00 0.00 N ATOM 0 H LYS A 15 -1.216 -9.419 -11.094 1.00 0.00 H new ATOM 0 HA LYS A 15 0.084 -7.351 -10.346 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.009 -7.625 -10.436 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.162 -6.116 -10.717 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.556 -6.685 -12.885 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.457 -8.399 -12.536 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.914 -8.587 -12.477 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.090 -6.851 -12.644 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.257 -6.909 -14.936 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.793 -8.592 -14.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.059 -7.906 -15.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.943 -9.303 -14.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.589 -7.876 -14.245 1.00 0.00 H new ATOM 237 N LEU A 16 -2.206 -7.464 -7.955 1.00 0.00 N ATOM 238 CA LEU A 16 -2.546 -7.043 -6.609 1.00 0.00 C ATOM 239 C LEU A 16 -1.649 -7.620 -5.519 1.00 0.00 C ATOM 240 O LEU A 16 -1.175 -6.902 -4.642 1.00 0.00 O ATOM 241 CB LEU A 16 -4.047 -7.322 -6.310 1.00 0.00 C ATOM 242 CG LEU A 16 -4.509 -8.795 -6.136 1.00 0.00 C ATOM 243 CD1 LEU A 16 -5.987 -8.821 -5.718 1.00 0.00 C ATOM 244 CD2 LEU A 16 -4.311 -9.691 -7.371 1.00 0.00 C ATOM 0 H LEU A 16 -2.957 -7.989 -8.403 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.366 -5.968 -6.583 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.309 -6.783 -5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.633 -6.885 -7.119 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.865 -9.214 -5.363 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.312 -9.854 -5.596 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.108 -8.288 -4.775 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.591 -8.339 -6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.663 -10.698 -7.150 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.876 -9.285 -8.210 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.253 -9.725 -7.630 1.00 0.00 H new ATOM 256 N PHE A 17 -1.336 -8.932 -5.585 1.00 0.00 N ATOM 257 CA PHE A 17 -0.449 -9.615 -4.659 1.00 0.00 C ATOM 258 C PHE A 17 0.966 -9.073 -4.742 1.00 0.00 C ATOM 259 O PHE A 17 1.619 -8.811 -3.737 1.00 0.00 O ATOM 260 CB PHE A 17 -0.414 -11.142 -4.938 1.00 0.00 C ATOM 261 CG PHE A 17 -1.792 -11.750 -4.881 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.260 -12.536 -5.949 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.617 -11.576 -3.756 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.529 -13.129 -5.899 1.00 0.00 C ATOM 265 CE2 PHE A 17 -3.888 -12.162 -3.705 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.342 -12.940 -4.776 1.00 0.00 C ATOM 0 H PHE A 17 -1.710 -9.548 -6.307 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.844 -9.436 -3.659 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.023 -11.323 -5.920 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.230 -11.631 -4.207 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.635 -12.684 -6.817 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.267 -10.985 -2.923 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.878 -13.730 -6.725 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.517 -12.014 -2.840 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.321 -13.395 -4.736 1.00 0.00 H new ATOM 276 N SER A 18 1.436 -8.833 -5.979 1.00 0.00 N ATOM 277 CA SER A 18 2.733 -8.255 -6.295 1.00 0.00 C ATOM 278 C SER A 18 2.904 -6.854 -5.746 1.00 0.00 C ATOM 279 O SER A 18 3.981 -6.464 -5.290 1.00 0.00 O ATOM 280 CB SER A 18 2.976 -8.178 -7.824 1.00 0.00 C ATOM 281 OG SER A 18 2.841 -9.464 -8.421 1.00 0.00 O ATOM 0 H SER A 18 0.891 -9.049 -6.814 1.00 0.00 H new ATOM 0 HA SER A 18 3.453 -8.924 -5.824 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.266 -7.486 -8.276 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.973 -7.784 -8.019 1.00 0.00 H new ATOM 0 HG SER A 18 1.898 -9.730 -8.416 1.00 0.00 H new ATOM 287 N LEU A 19 1.838 -6.030 -5.784 1.00 0.00 N ATOM 288 CA LEU A 19 1.816 -4.742 -5.118 1.00 0.00 C ATOM 289 C LEU A 19 1.877 -4.831 -3.597 1.00 0.00 C ATOM 290 O LEU A 19 2.729 -4.184 -2.992 1.00 0.00 O ATOM 291 CB LEU A 19 0.556 -3.940 -5.522 1.00 0.00 C ATOM 292 CG LEU A 19 0.543 -3.467 -6.992 1.00 0.00 C ATOM 293 CD1 LEU A 19 -0.857 -2.967 -7.376 1.00 0.00 C ATOM 294 CD2 LEU A 19 1.580 -2.362 -7.251 1.00 0.00 C ATOM 0 H LEU A 19 0.975 -6.252 -6.281 1.00 0.00 H new ATOM 0 HA LEU A 19 2.721 -4.232 -5.448 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.325 -4.557 -5.344 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.471 -3.069 -4.872 1.00 0.00 H new ATOM 0 HG LEU A 19 0.809 -4.324 -7.611 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.853 -2.636 -8.415 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.578 -3.776 -7.255 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.135 -2.134 -6.731 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.536 -2.060 -8.297 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.363 -1.503 -6.616 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.577 -2.739 -7.024 1.00 0.00 H new ATOM 306 N VAL A 20 1.016 -5.649 -2.954 1.00 0.00 N ATOM 307 CA VAL A 20 0.898 -5.649 -1.499 1.00 0.00 C ATOM 308 C VAL A 20 1.921 -6.497 -0.748 1.00 0.00 C ATOM 309 O VAL A 20 2.556 -6.027 0.194 1.00 0.00 O ATOM 310 CB VAL A 20 -0.538 -5.954 -1.055 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.962 -7.418 -1.289 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.734 -5.549 0.420 1.00 0.00 C ATOM 0 H VAL A 20 0.400 -6.311 -3.426 1.00 0.00 H new ATOM 0 HA VAL A 20 1.148 -4.629 -1.208 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.194 -5.355 -1.687 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.989 -7.558 -0.951 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.895 -7.651 -2.352 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.302 -8.082 -0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.757 -5.770 0.725 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.040 -6.109 1.046 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.544 -4.482 0.533 1.00 0.00 H new ATOM 322 N THR A 21 2.165 -7.768 -1.134 1.00 0.00 N ATOM 323 CA THR A 21 2.893 -8.702 -0.272 1.00 0.00 C ATOM 324 C THR A 21 4.321 -8.869 -0.746 1.00 0.00 C ATOM 325 O THR A 21 4.772 -9.880 -1.282 1.00 0.00 O ATOM 326 CB THR A 21 2.157 -10.005 0.063 1.00 0.00 C ATOM 327 OG1 THR A 21 2.871 -10.776 1.022 1.00 0.00 O ATOM 328 CG2 THR A 21 1.860 -10.891 -1.156 1.00 0.00 C ATOM 0 H THR A 21 1.869 -8.160 -2.028 1.00 0.00 H new ATOM 0 HA THR A 21 2.942 -8.237 0.713 1.00 0.00 H new ATOM 0 HB THR A 21 1.201 -9.679 0.473 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.375 -11.599 1.215 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.338 -11.792 -0.833 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.235 -10.343 -1.861 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.796 -11.168 -1.641 1.00 0.00 H new ATOM 336 N LYS A 22 5.124 -7.816 -0.513 1.00 0.00 N ATOM 337 CA LYS A 22 6.504 -7.772 -0.954 1.00 0.00 C ATOM 338 C LYS A 22 7.451 -8.346 0.089 1.00 0.00 C ATOM 339 O LYS A 22 8.657 -8.407 -0.116 1.00 0.00 O ATOM 340 CB LYS A 22 6.928 -6.317 -1.255 1.00 0.00 C ATOM 341 CG LYS A 22 6.089 -5.661 -2.362 1.00 0.00 C ATOM 342 CD LYS A 22 6.710 -4.326 -2.805 1.00 0.00 C ATOM 343 CE LYS A 22 5.918 -3.571 -3.876 1.00 0.00 C ATOM 344 NZ LYS A 22 5.729 -4.423 -5.064 1.00 0.00 N ATOM 0 H LYS A 22 4.823 -6.979 -0.013 1.00 0.00 H new ATOM 0 HA LYS A 22 6.567 -8.379 -1.857 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.843 -5.725 -0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.978 -6.304 -1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.017 -6.334 -3.216 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.074 -5.493 -2.003 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.815 -3.683 -1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.714 -4.517 -3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.949 -3.270 -3.478 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.446 -2.659 -4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.265 -3.873 -5.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.654 -4.759 -5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.134 -5.239 -4.815 1.00 0.00 H new