USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 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 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 142:sc= 1.27 (180deg=0.348) USER MOD Single : A 18 SER OG : rot 70:sc= 1.13 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -155:sc= 2.05 (180deg=0.553) USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 2 -11.877 -24.969 -2.230 1.00 0.00 N ATOM 22 CA LEU A 2 -10.647 -24.220 -2.365 1.00 0.00 C ATOM 23 C LEU A 2 -11.066 -22.756 -2.364 1.00 0.00 C ATOM 24 O LEU A 2 -12.250 -22.500 -2.602 1.00 0.00 O ATOM 25 CB LEU A 2 -9.908 -24.526 -3.704 1.00 0.00 C ATOM 26 CG LEU A 2 -9.411 -25.981 -3.876 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.418 -26.861 -4.637 1.00 0.00 C ATOM 28 CD2 LEU A 2 -8.062 -26.007 -4.611 1.00 0.00 C ATOM 0 HA LEU A 2 -9.960 -24.481 -1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.578 -24.290 -4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.052 -23.856 -3.787 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.297 -26.391 -2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.020 -27.872 -4.730 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.361 -26.891 -4.091 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.587 -26.445 -5.630 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.728 -27.039 -4.723 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.175 -25.554 -5.596 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.324 -25.447 -4.037 1.00 0.00 H new ATOM 40 N PRO A 3 -10.221 -21.754 -2.133 1.00 0.00 N ATOM 41 CA PRO A 3 -10.731 -20.396 -1.968 1.00 0.00 C ATOM 42 C PRO A 3 -10.826 -19.720 -3.328 1.00 0.00 C ATOM 43 O PRO A 3 -9.834 -19.258 -3.888 1.00 0.00 O ATOM 44 CB PRO A 3 -9.683 -19.720 -1.062 1.00 0.00 C ATOM 45 CG PRO A 3 -8.388 -20.502 -1.315 1.00 0.00 C ATOM 46 CD PRO A 3 -8.892 -21.926 -1.540 1.00 0.00 C ATOM 0 HA PRO A 3 -11.730 -20.347 -1.535 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.564 -18.666 -1.312 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.976 -19.768 -0.013 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.849 -20.122 -2.183 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.707 -20.443 -0.466 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.230 -22.481 -2.204 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.944 -22.482 -0.604 1.00 0.00 H new ATOM 54 N ILE A 4 -12.062 -19.611 -3.855 1.00 0.00 N ATOM 55 CA ILE A 4 -12.368 -19.180 -5.213 1.00 0.00 C ATOM 56 C ILE A 4 -11.882 -17.772 -5.515 1.00 0.00 C ATOM 57 O ILE A 4 -11.306 -17.510 -6.569 1.00 0.00 O ATOM 58 CB ILE A 4 -13.868 -19.310 -5.497 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.345 -20.764 -5.230 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.174 -18.889 -6.955 1.00 0.00 C ATOM 61 CD1 ILE A 4 -15.863 -20.948 -5.351 1.00 0.00 C ATOM 0 H ILE A 4 -12.900 -19.832 -3.317 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.820 -19.845 -5.881 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.412 -18.645 -4.826 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.850 -21.434 -5.933 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.031 -21.062 -4.230 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.243 -18.986 -7.145 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.871 -17.853 -7.106 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.624 -19.532 -7.642 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.121 -21.988 -5.151 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.366 -20.304 -4.629 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.183 -20.682 -6.359 1.00 0.00 H new ATOM 73 N LEU A 5 -12.057 -16.833 -4.565 1.00 0.00 N ATOM 74 CA LEU A 5 -11.624 -15.453 -4.680 1.00 0.00 C ATOM 75 C LEU A 5 -10.115 -15.321 -4.851 1.00 0.00 C ATOM 76 O LEU A 5 -9.639 -14.554 -5.684 1.00 0.00 O ATOM 77 CB LEU A 5 -12.062 -14.613 -3.448 1.00 0.00 C ATOM 78 CG LEU A 5 -13.588 -14.430 -3.226 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.308 -13.908 -4.479 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.305 -15.671 -2.663 1.00 0.00 C ATOM 0 H LEU A 5 -12.518 -17.033 -3.677 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.108 -15.070 -5.578 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.643 -15.077 -2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.611 -13.624 -3.535 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.651 -13.666 -2.451 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.372 -13.798 -4.268 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.892 -12.941 -4.761 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.171 -14.614 -5.298 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.366 -15.454 -2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.183 -16.506 -3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.874 -15.933 -1.697 1.00 0.00 H new ATOM 92 N ALA A 6 -9.323 -16.107 -4.090 1.00 0.00 N ATOM 93 CA ALA A 6 -7.880 -16.152 -4.218 1.00 0.00 C ATOM 94 C ALA A 6 -7.429 -16.701 -5.566 1.00 0.00 C ATOM 95 O ALA A 6 -6.563 -16.130 -6.223 1.00 0.00 O ATOM 96 CB ALA A 6 -7.284 -16.998 -3.076 1.00 0.00 C ATOM 0 H ALA A 6 -9.687 -16.728 -3.367 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.515 -15.127 -4.153 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.199 -17.030 -3.175 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.548 -16.552 -2.117 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.683 -18.011 -3.127 1.00 0.00 H new ATOM 102 N SER A 7 -8.058 -17.796 -6.042 1.00 0.00 N ATOM 103 CA SER A 7 -7.808 -18.367 -7.361 1.00 0.00 C ATOM 104 C SER A 7 -8.150 -17.431 -8.508 1.00 0.00 C ATOM 105 O SER A 7 -7.394 -17.295 -9.468 1.00 0.00 O ATOM 106 CB SER A 7 -8.610 -19.672 -7.597 1.00 0.00 C ATOM 107 OG SER A 7 -8.261 -20.652 -6.622 1.00 0.00 O ATOM 0 H SER A 7 -8.760 -18.307 -5.507 1.00 0.00 H new ATOM 0 HA SER A 7 -6.735 -18.561 -7.357 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.679 -19.464 -7.547 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.407 -20.056 -8.597 1.00 0.00 H new ATOM 0 HG SER A 7 -8.776 -21.470 -6.782 1.00 0.00 H new ATOM 113 N LEU A 8 -9.303 -16.734 -8.430 1.00 0.00 N ATOM 114 CA LEU A 8 -9.722 -15.735 -9.400 1.00 0.00 C ATOM 115 C LEU A 8 -8.772 -14.547 -9.440 1.00 0.00 C ATOM 116 O LEU A 8 -8.323 -14.118 -10.505 1.00 0.00 O ATOM 117 CB LEU A 8 -11.174 -15.292 -9.068 1.00 0.00 C ATOM 118 CG LEU A 8 -11.915 -14.388 -10.088 1.00 0.00 C ATOM 119 CD1 LEU A 8 -11.538 -12.899 -9.994 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.795 -14.893 -11.535 1.00 0.00 C ATOM 0 H LEU A 8 -9.972 -16.862 -7.671 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.696 -16.177 -10.396 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.772 -16.192 -8.924 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.152 -14.768 -8.113 1.00 0.00 H new ATOM 0 HG LEU A 8 -12.963 -14.462 -9.797 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -12.098 -12.334 -10.739 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -11.779 -12.525 -8.999 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.470 -12.782 -10.177 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -12.334 -14.219 -12.201 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.744 -14.925 -11.823 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.222 -15.893 -11.608 1.00 0.00 H new ATOM 132 N ALA A 9 -8.378 -14.032 -8.257 1.00 0.00 N ATOM 133 CA ALA A 9 -7.395 -12.980 -8.118 1.00 0.00 C ATOM 134 C ALA A 9 -6.026 -13.374 -8.654 1.00 0.00 C ATOM 135 O ALA A 9 -5.388 -12.604 -9.362 1.00 0.00 O ATOM 136 CB ALA A 9 -7.286 -12.562 -6.641 1.00 0.00 C ATOM 0 H ALA A 9 -8.752 -14.354 -7.364 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.737 -12.139 -8.720 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.544 -11.769 -6.541 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.253 -12.200 -6.293 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.983 -13.420 -6.041 1.00 0.00 H new ATOM 142 N ALA A 10 -5.556 -14.604 -8.383 1.00 0.00 N ATOM 143 CA ALA A 10 -4.331 -15.142 -8.937 1.00 0.00 C ATOM 144 C ALA A 10 -4.335 -15.284 -10.459 1.00 0.00 C ATOM 145 O ALA A 10 -3.349 -14.980 -11.123 1.00 0.00 O ATOM 146 CB ALA A 10 -4.037 -16.509 -8.289 1.00 0.00 C ATOM 0 H ALA A 10 -6.036 -15.253 -7.760 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.549 -14.418 -8.708 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.115 -16.917 -8.704 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.927 -16.385 -7.212 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.861 -17.193 -8.493 1.00 0.00 H new ATOM 152 N LYS A 11 -5.448 -15.748 -11.063 1.00 0.00 N ATOM 153 CA LYS A 11 -5.566 -15.851 -12.509 1.00 0.00 C ATOM 154 C LYS A 11 -5.666 -14.494 -13.219 1.00 0.00 C ATOM 155 O LYS A 11 -5.013 -14.249 -14.234 1.00 0.00 O ATOM 156 CB LYS A 11 -6.781 -16.752 -12.871 1.00 0.00 C ATOM 157 CG LYS A 11 -6.610 -17.653 -14.116 1.00 0.00 C ATOM 158 CD LYS A 11 -6.505 -16.917 -15.466 1.00 0.00 C ATOM 159 CE LYS A 11 -6.434 -17.874 -16.665 1.00 0.00 C ATOM 160 NZ LYS A 11 -6.267 -17.118 -17.928 1.00 0.00 N ATOM 0 H LYS A 11 -6.277 -16.056 -10.556 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.643 -16.304 -12.870 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.004 -17.388 -12.015 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.649 -16.112 -13.027 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.713 -18.258 -13.983 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.455 -18.340 -14.163 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.366 -16.259 -15.583 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.618 -16.283 -15.460 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.601 -18.565 -16.536 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.343 -18.474 -16.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.221 -17.782 -18.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.075 -16.476 -18.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.388 -16.564 -17.887 1.00 0.00 H new ATOM 174 N PHE A 12 -6.502 -13.564 -12.708 1.00 0.00 N ATOM 175 CA PHE A 12 -6.734 -12.275 -13.332 1.00 0.00 C ATOM 176 C PHE A 12 -5.669 -11.236 -12.980 1.00 0.00 C ATOM 177 O PHE A 12 -5.169 -10.474 -13.819 1.00 0.00 O ATOM 178 CB PHE A 12 -8.140 -11.780 -12.888 1.00 0.00 C ATOM 179 CG PHE A 12 -8.555 -10.504 -13.576 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.692 -9.312 -12.844 1.00 0.00 C ATOM 181 CD2 PHE A 12 -8.800 -10.487 -14.959 1.00 0.00 C ATOM 182 CE1 PHE A 12 -9.067 -8.123 -13.483 1.00 0.00 C ATOM 183 CE2 PHE A 12 -9.174 -9.300 -15.601 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.307 -8.117 -14.862 1.00 0.00 C ATOM 0 H PHE A 12 -7.030 -13.702 -11.846 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.680 -12.400 -14.413 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.876 -12.556 -13.097 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.141 -11.623 -11.809 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.507 -9.313 -11.780 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.699 -11.397 -15.532 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.171 -7.212 -12.912 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -9.360 -9.296 -16.665 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.595 -7.201 -15.356 1.00 0.00 H new ATOM 194 N GLY A 13 -5.289 -11.157 -11.697 1.00 0.00 N ATOM 195 CA GLY A 13 -4.583 -10.015 -11.148 1.00 0.00 C ATOM 196 C GLY A 13 -3.515 -10.319 -10.135 1.00 0.00 C ATOM 197 O GLY A 13 -3.543 -9.665 -9.095 1.00 0.00 O ATOM 0 H GLY A 13 -5.469 -11.894 -11.015 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.127 -9.466 -11.972 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.313 -9.350 -10.687 1.00 0.00 H new ATOM 201 N PRO A 14 -2.502 -11.175 -10.338 1.00 0.00 N ATOM 202 CA PRO A 14 -1.434 -11.413 -9.354 1.00 0.00 C ATOM 203 C PRO A 14 -0.548 -10.184 -9.206 1.00 0.00 C ATOM 204 O PRO A 14 0.289 -10.098 -8.311 1.00 0.00 O ATOM 205 CB PRO A 14 -0.674 -12.609 -9.944 1.00 0.00 C ATOM 206 CG PRO A 14 -0.837 -12.450 -11.460 1.00 0.00 C ATOM 207 CD PRO A 14 -2.255 -11.893 -11.593 1.00 0.00 C ATOM 0 HA PRO A 14 -1.804 -11.613 -8.348 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.376 -12.596 -9.653 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.089 -13.555 -9.596 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.095 -11.770 -11.877 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.726 -13.401 -11.981 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.338 -11.227 -12.452 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.981 -12.693 -11.739 1.00 0.00 H new ATOM 215 N LYS A 15 -0.796 -9.192 -10.073 1.00 0.00 N ATOM 216 CA LYS A 15 -0.343 -7.829 -10.051 1.00 0.00 C ATOM 217 C LYS A 15 -0.688 -7.132 -8.732 1.00 0.00 C ATOM 218 O LYS A 15 0.153 -6.460 -8.144 1.00 0.00 O ATOM 219 CB LYS A 15 -1.058 -7.092 -11.226 1.00 0.00 C ATOM 220 CG LYS A 15 -0.821 -7.718 -12.623 1.00 0.00 C ATOM 221 CD LYS A 15 -1.607 -7.016 -13.757 1.00 0.00 C ATOM 222 CE LYS A 15 -3.083 -7.435 -13.927 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.208 -8.730 -14.645 1.00 0.00 N ATOM 0 H LYS A 15 -1.385 -9.364 -10.888 1.00 0.00 H new ATOM 0 HA LYS A 15 0.742 -7.806 -10.152 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.130 -7.075 -11.028 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.721 -6.056 -11.245 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.244 -7.681 -12.853 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.104 -8.770 -12.593 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.575 -5.941 -13.581 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.088 -7.201 -14.698 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.554 -7.515 -12.947 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.620 -6.661 -14.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.984 -9.284 -14.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.410 -8.552 -15.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.318 -9.262 -14.560 1.00 0.00 H new ATOM 237 N LEU A 16 -1.924 -7.309 -8.201 1.00 0.00 N ATOM 238 CA LEU A 16 -2.325 -6.717 -6.930 1.00 0.00 C ATOM 239 C LEU A 16 -1.583 -7.304 -5.736 1.00 0.00 C ATOM 240 O LEU A 16 -1.118 -6.575 -4.862 1.00 0.00 O ATOM 241 CB LEU A 16 -3.869 -6.714 -6.740 1.00 0.00 C ATOM 242 CG LEU A 16 -4.562 -8.062 -6.435 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.769 -8.281 -4.928 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.920 -8.150 -7.150 1.00 0.00 C ATOM 0 H LEU A 16 -2.654 -7.863 -8.648 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.020 -5.672 -6.976 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.105 -6.025 -5.929 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.317 -6.305 -7.646 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.899 -8.844 -6.805 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.259 -9.241 -4.764 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.803 -8.276 -4.423 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.392 -7.482 -4.526 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.390 -9.106 -6.922 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.564 -7.339 -6.810 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.770 -8.067 -8.227 1.00 0.00 H new ATOM 256 N PHE A 17 -1.389 -8.643 -5.707 1.00 0.00 N ATOM 257 CA PHE A 17 -0.603 -9.327 -4.693 1.00 0.00 C ATOM 258 C PHE A 17 0.850 -8.888 -4.712 1.00 0.00 C ATOM 259 O PHE A 17 1.434 -8.593 -3.674 1.00 0.00 O ATOM 260 CB PHE A 17 -0.654 -10.870 -4.860 1.00 0.00 C ATOM 261 CG PHE A 17 -2.041 -11.424 -4.660 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.560 -12.359 -5.572 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.810 -11.086 -3.531 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.824 -12.929 -5.374 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.076 -11.650 -3.332 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.583 -12.571 -4.254 1.00 0.00 C ATOM 0 H PHE A 17 -1.786 -9.274 -6.404 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.051 -9.054 -3.738 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.299 -11.137 -5.855 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.026 -11.333 -4.145 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.977 -12.641 -6.436 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.419 -10.384 -2.810 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.212 -13.644 -6.085 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.661 -11.374 -2.467 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.560 -13.006 -4.102 1.00 0.00 H new ATOM 276 N SER A 18 1.434 -8.762 -5.919 1.00 0.00 N ATOM 277 CA SER A 18 2.799 -8.294 -6.139 1.00 0.00 C ATOM 278 C SER A 18 3.043 -6.894 -5.603 1.00 0.00 C ATOM 279 O SER A 18 4.076 -6.608 -5.003 1.00 0.00 O ATOM 280 CB SER A 18 3.169 -8.275 -7.644 1.00 0.00 C ATOM 281 OG SER A 18 3.031 -9.572 -8.225 1.00 0.00 O ATOM 0 H SER A 18 0.949 -8.992 -6.786 1.00 0.00 H new ATOM 0 HA SER A 18 3.421 -9.006 -5.596 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.528 -7.568 -8.170 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.195 -7.926 -7.765 1.00 0.00 H new ATOM 0 HG SER A 18 2.081 -9.808 -8.277 1.00 0.00 H new ATOM 287 N LEU A 19 2.071 -5.974 -5.779 1.00 0.00 N ATOM 288 CA LEU A 19 2.122 -4.651 -5.182 1.00 0.00 C ATOM 289 C LEU A 19 2.115 -4.653 -3.657 1.00 0.00 C ATOM 290 O LEU A 19 2.870 -3.905 -3.033 1.00 0.00 O ATOM 291 CB LEU A 19 0.944 -3.769 -5.666 1.00 0.00 C ATOM 292 CG LEU A 19 1.026 -3.344 -7.147 1.00 0.00 C ATOM 293 CD1 LEU A 19 -0.303 -2.717 -7.592 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.183 -2.366 -7.407 1.00 0.00 C ATOM 0 H LEU A 19 1.236 -6.141 -6.341 1.00 0.00 H new ATOM 0 HA LEU A 19 3.077 -4.242 -5.512 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.012 -4.312 -5.509 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.900 -2.873 -5.047 1.00 0.00 H new ATOM 0 HG LEU A 19 1.220 -4.243 -7.732 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.233 -2.421 -8.639 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.106 -3.444 -7.473 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.514 -1.840 -6.980 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.200 -2.095 -8.463 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.043 -1.468 -6.805 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.127 -2.840 -7.138 1.00 0.00 H new ATOM 306 N VAL A 20 1.269 -5.477 -3.001 1.00 0.00 N ATOM 307 CA VAL A 20 1.167 -5.459 -1.547 1.00 0.00 C ATOM 308 C VAL A 20 2.198 -6.332 -0.837 1.00 0.00 C ATOM 309 O VAL A 20 2.996 -5.817 -0.047 1.00 0.00 O ATOM 310 CB VAL A 20 -0.252 -5.717 -1.027 1.00 0.00 C ATOM 311 CG1 VAL A 20 -1.169 -4.605 -1.570 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.821 -7.095 -1.419 1.00 0.00 C ATOM 0 H VAL A 20 0.658 -6.152 -3.460 1.00 0.00 H new ATOM 0 HA VAL A 20 1.413 -4.430 -1.283 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.207 -5.713 0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.186 -4.766 -1.214 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.812 -3.636 -1.221 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.159 -4.625 -2.660 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.827 -7.202 -1.014 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.856 -7.179 -2.505 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.182 -7.881 -1.015 1.00 0.00 H new ATOM 322 N THR A 21 2.284 -7.648 -1.135 1.00 0.00 N ATOM 323 CA THR A 21 3.001 -8.628 -0.311 1.00 0.00 C ATOM 324 C THR A 21 4.400 -8.873 -0.839 1.00 0.00 C ATOM 325 O THR A 21 4.856 -9.980 -1.103 1.00 0.00 O ATOM 326 CB THR A 21 2.221 -9.914 -0.009 1.00 0.00 C ATOM 327 OG1 THR A 21 2.919 -10.768 0.884 1.00 0.00 O ATOM 328 CG2 THR A 21 1.839 -10.735 -1.247 1.00 0.00 C ATOM 0 H THR A 21 1.851 -8.056 -1.964 1.00 0.00 H new ATOM 0 HA THR A 21 3.103 -8.170 0.673 1.00 0.00 H new ATOM 0 HB THR A 21 1.302 -9.549 0.449 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.386 -11.574 1.050 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.291 -11.625 -0.938 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.212 -10.132 -1.904 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.742 -11.032 -1.780 1.00 0.00 H new ATOM 336 N LYS A 22 5.154 -7.772 -0.951 1.00 0.00 N ATOM 337 CA LYS A 22 6.515 -7.707 -1.445 1.00 0.00 C ATOM 338 C LYS A 22 7.514 -8.520 -0.625 1.00 0.00 C ATOM 339 O LYS A 22 8.447 -9.105 -1.162 1.00 0.00 O ATOM 340 CB LYS A 22 6.942 -6.220 -1.476 1.00 0.00 C ATOM 341 CG LYS A 22 6.056 -5.369 -2.406 1.00 0.00 C ATOM 342 CD LYS A 22 6.291 -3.855 -2.261 1.00 0.00 C ATOM 343 CE LYS A 22 5.788 -3.233 -0.948 1.00 0.00 C ATOM 344 NZ LYS A 22 4.320 -3.353 -0.832 1.00 0.00 N ATOM 0 H LYS A 22 4.800 -6.855 -0.681 1.00 0.00 H new ATOM 0 HA LYS A 22 6.525 -8.152 -2.440 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.899 -5.812 -0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.979 -6.150 -1.804 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.243 -5.660 -3.440 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.009 -5.588 -2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.360 -3.660 -2.350 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.804 -3.347 -3.094 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.265 -3.727 -0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.075 -2.182 -0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.959 -2.603 -0.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.889 -3.259 -1.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.078 -4.282 -0.432 1.00 0.00 H new