USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 156 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 LYS N :NH3+ -168:sc= -0.679 (180deg=-1.64) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 145:sc= -0.194 (180deg=-1.68) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.367 3.901 3.197 1.00 0.00 N ATOM 2 CA LYS A 1 -6.229 3.188 4.498 1.00 0.00 C ATOM 3 C LYS A 1 -6.652 1.733 4.384 1.00 0.00 C ATOM 4 O LYS A 1 -6.284 0.899 5.210 1.00 0.00 O ATOM 5 CB LYS A 1 -7.069 3.904 5.567 1.00 0.00 C ATOM 6 CG LYS A 1 -7.709 5.204 5.101 1.00 0.00 C ATOM 7 CD LYS A 1 -8.273 6.000 6.267 1.00 0.00 C ATOM 8 CE LYS A 1 -9.683 6.489 5.983 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.899 7.879 6.471 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.886 4.821 3.253 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.937 3.331 2.441 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.375 4.049 2.988 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.178 3.203 4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.854 3.229 5.906 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.435 4.114 6.428 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.969 5.806 4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.506 4.984 4.391 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.276 5.380 7.163 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.626 6.853 6.472 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.872 6.448 4.910 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.401 5.822 6.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.873 8.174 6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.744 7.914 7.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.231 8.521 5.998 1.00 0.00 H new ATOM 25 N TRP A 2 -7.468 1.451 3.389 1.00 0.00 N ATOM 26 CA TRP A 2 -8.014 0.115 3.196 1.00 0.00 C ATOM 27 C TRP A 2 -7.109 -0.969 2.557 1.00 0.00 C ATOM 28 O TRP A 2 -6.218 -1.493 3.225 1.00 0.00 O ATOM 29 CB TRP A 2 -9.372 0.182 2.508 1.00 0.00 C ATOM 30 CG TRP A 2 -9.558 1.451 1.801 1.00 0.00 C ATOM 31 CD1 TRP A 2 -10.644 2.210 1.759 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.561 2.114 1.100 1.00 0.00 C ATOM 33 NE1 TRP A 2 -10.407 3.323 0.983 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.100 3.281 0.569 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.258 1.786 0.876 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.338 4.151 -0.204 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -6.492 2.622 0.137 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.026 3.804 -0.413 1.00 0.00 C ATOM 0 H TRP A 2 -7.772 2.133 2.694 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.109 -0.251 4.218 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.464 -0.644 1.803 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -10.162 0.059 3.249 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.576 1.989 2.259 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.085 4.051 0.756 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.843 0.875 1.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.758 5.055 -0.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -5.454 2.379 -0.034 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.394 4.447 -1.008 1.00 0.00 H new ATOM 49 N LYS A 3 -7.384 -1.362 1.295 1.00 0.00 N ATOM 50 CA LYS A 3 -6.637 -2.446 0.644 1.00 0.00 C ATOM 51 C LYS A 3 -5.457 -1.948 -0.135 1.00 0.00 C ATOM 52 O LYS A 3 -4.579 -2.704 -0.544 1.00 0.00 O ATOM 53 CB LYS A 3 -7.558 -3.270 -0.258 1.00 0.00 C ATOM 54 CG LYS A 3 -6.998 -4.638 -0.612 1.00 0.00 C ATOM 55 CD LYS A 3 -7.632 -5.187 -1.881 1.00 0.00 C ATOM 56 CE LYS A 3 -6.827 -4.815 -3.115 1.00 0.00 C ATOM 57 NZ LYS A 3 -5.443 -5.364 -3.063 1.00 0.00 N ATOM 0 H LYS A 3 -8.113 -0.945 0.715 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.250 -3.082 1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.520 -3.398 0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.745 -2.714 -1.177 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.918 -4.568 -0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.174 -5.329 0.212 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.709 -6.272 -1.810 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.647 -4.801 -1.978 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.333 -5.190 -4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.784 -3.730 -3.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.139 -5.629 -4.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.798 -4.643 -2.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.425 -6.203 -2.449 1.00 0.00 H new ATOM 71 N LEU A 4 -5.422 -0.674 -0.286 1.00 0.00 N ATOM 72 CA LEU A 4 -4.327 -0.033 -0.955 1.00 0.00 C ATOM 73 C LEU A 4 -3.370 0.484 0.094 1.00 0.00 C ATOM 74 O LEU A 4 -2.169 0.561 -0.133 1.00 0.00 O ATOM 75 CB LEU A 4 -4.793 1.101 -1.820 1.00 0.00 C ATOM 76 CG LEU A 4 -4.710 0.871 -3.331 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.359 -0.453 -3.708 1.00 0.00 C ATOM 78 CD2 LEU A 4 -5.368 2.021 -4.078 1.00 0.00 C ATOM 0 H LEU A 4 -6.147 -0.038 0.047 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.837 -0.758 -1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.828 1.326 -1.563 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.204 1.985 -1.574 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.659 0.829 -3.617 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.290 -0.598 -4.786 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.845 -1.268 -3.198 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.407 -0.442 -3.410 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.301 1.843 -5.151 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.416 2.092 -3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.859 2.953 -3.832 1.00 0.00 H new ATOM 90 N PHE A 5 -3.904 0.769 1.287 1.00 0.00 N ATOM 91 CA PHE A 5 -3.070 1.205 2.386 1.00 0.00 C ATOM 92 C PHE A 5 -2.099 0.097 2.678 1.00 0.00 C ATOM 93 O PHE A 5 -0.997 0.300 3.185 1.00 0.00 O ATOM 94 CB PHE A 5 -3.926 1.480 3.604 1.00 0.00 C ATOM 95 CG PHE A 5 -3.133 1.641 4.869 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.846 0.547 5.669 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.655 2.883 5.240 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.095 0.693 6.821 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.907 3.038 6.392 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.626 1.941 7.183 1.00 0.00 C ATOM 0 H PHE A 5 -4.899 0.703 1.504 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.540 2.122 2.130 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.509 2.385 3.432 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.636 0.663 3.731 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.213 -0.430 5.390 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.868 3.743 4.623 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.876 -0.167 7.436 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.543 4.015 6.673 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.041 2.059 8.083 1.00 0.00 H new ATOM 110 N LYS A 6 -2.543 -1.082 2.300 1.00 0.00 N ATOM 111 CA LYS A 6 -1.779 -2.274 2.451 1.00 0.00 C ATOM 112 C LYS A 6 -0.864 -2.425 1.250 1.00 0.00 C ATOM 113 O LYS A 6 0.215 -3.010 1.351 1.00 0.00 O ATOM 114 CB LYS A 6 -2.710 -3.476 2.615 1.00 0.00 C ATOM 115 CG LYS A 6 -3.341 -3.960 1.321 1.00 0.00 C ATOM 116 CD LYS A 6 -3.327 -5.478 1.227 1.00 0.00 C ATOM 117 CE LYS A 6 -3.737 -5.956 -0.158 1.00 0.00 C ATOM 118 NZ LYS A 6 -2.832 -7.021 -0.670 1.00 0.00 N ATOM 0 H LYS A 6 -3.459 -1.228 1.875 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.163 -2.219 3.349 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.149 -4.297 3.061 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.502 -3.214 3.316 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.368 -3.600 1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.803 -3.537 0.472 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.329 -5.849 1.460 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.004 -5.896 1.972 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.759 -6.334 -0.123 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.732 -5.113 -0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.146 -7.319 -1.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.861 -6.653 -0.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.856 -7.836 -0.025 1.00 0.00 H new ATOM 132 N LYS A 7 -1.281 -1.859 0.108 1.00 0.00 N ATOM 133 CA LYS A 7 -0.458 -1.918 -1.081 1.00 0.00 C ATOM 134 C LYS A 7 0.453 -0.715 -1.147 1.00 0.00 C ATOM 135 O LYS A 7 1.412 -0.688 -1.920 1.00 0.00 O ATOM 136 CB LYS A 7 -1.311 -2.051 -2.347 1.00 0.00 C ATOM 137 CG LYS A 7 -1.741 -0.725 -2.935 1.00 0.00 C ATOM 138 CD LYS A 7 -0.963 -0.392 -4.199 1.00 0.00 C ATOM 139 CE LYS A 7 -1.438 0.913 -4.818 1.00 0.00 C ATOM 140 NZ LYS A 7 -0.380 1.552 -5.648 1.00 0.00 N ATOM 0 H LYS A 7 -2.167 -1.367 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 7 0.164 -2.811 -1.023 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.747 -2.605 -3.097 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.198 -2.640 -2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.807 -0.756 -3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.594 0.065 -2.198 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.099 -0.320 -3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.076 -1.201 -4.921 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.317 0.724 -5.434 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.744 1.599 -4.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.744 2.439 -6.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.450 1.756 -5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.106 0.908 -6.417 1.00 0.00 H new ATOM 154 N ILE A 8 0.167 0.277 -0.318 1.00 0.00 N ATOM 155 CA ILE A 8 0.986 1.464 -0.298 1.00 0.00 C ATOM 156 C ILE A 8 2.057 1.360 0.771 1.00 0.00 C ATOM 157 O ILE A 8 3.169 1.867 0.615 1.00 0.00 O ATOM 158 CB ILE A 8 0.140 2.741 -0.091 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.663 3.051 -1.354 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.020 3.925 0.286 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.867 3.933 -1.103 1.00 0.00 C ATOM 0 H ILE A 8 -0.615 0.279 0.337 1.00 0.00 H new ATOM 0 HA ILE A 8 1.469 1.541 -1.272 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.553 2.563 0.732 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.011 3.538 -2.079 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.996 2.115 -1.802 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.399 4.810 0.426 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.550 3.704 1.212 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.742 4.110 -0.510 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.389 4.112 -2.043 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.540 3.439 -0.402 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.540 4.884 -0.683 1.00 0.00 H new ATOM 173 N GLY A 9 1.715 0.682 1.843 1.00 0.00 N ATOM 174 CA GLY A 9 2.653 0.489 2.926 1.00 0.00 C ATOM 175 C GLY A 9 3.714 -0.522 2.555 1.00 0.00 C ATOM 176 O GLY A 9 4.862 -0.440 2.995 1.00 0.00 O ATOM 0 H GLY A 9 0.799 0.257 1.988 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.124 1.439 3.177 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.121 0.152 3.816 1.00 0.00 H new ATOM 180 N ALA A 10 3.346 -1.482 1.725 1.00 0.00 N ATOM 181 CA ALA A 10 4.300 -2.484 1.313 1.00 0.00 C ATOM 182 C ALA A 10 5.281 -1.895 0.332 1.00 0.00 C ATOM 183 O ALA A 10 6.461 -2.232 0.359 1.00 0.00 O ATOM 184 CB ALA A 10 3.620 -3.710 0.733 1.00 0.00 C ATOM 0 H ALA A 10 2.411 -1.585 1.332 1.00 0.00 H new ATOM 0 HA ALA A 10 4.843 -2.812 2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.375 -4.438 0.436 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.965 -4.152 1.484 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.031 -3.422 -0.138 1.00 0.00 H new ATOM 190 N VAL A 11 4.822 -0.980 -0.511 1.00 0.00 N ATOM 191 CA VAL A 11 5.738 -0.341 -1.435 1.00 0.00 C ATOM 192 C VAL A 11 6.869 0.261 -0.619 1.00 0.00 C ATOM 193 O VAL A 11 8.022 0.291 -1.044 1.00 0.00 O ATOM 194 CB VAL A 11 5.059 0.748 -2.277 1.00 0.00 C ATOM 195 CG1 VAL A 11 6.065 1.395 -3.215 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.888 0.163 -3.047 1.00 0.00 C ATOM 0 H VAL A 11 3.851 -0.673 -0.572 1.00 0.00 H new ATOM 0 HA VAL A 11 6.108 -1.087 -2.138 1.00 0.00 H new ATOM 0 HB VAL A 11 4.674 1.521 -1.612 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.569 2.165 -3.806 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.868 1.846 -2.632 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.480 0.639 -3.881 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.415 0.946 -3.640 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.245 -0.627 -3.708 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.162 -0.250 -2.347 1.00 0.00 H new ATOM 206 N LEU A 12 6.519 0.669 0.600 1.00 0.00 N ATOM 207 CA LEU A 12 7.485 1.195 1.545 1.00 0.00 C ATOM 208 C LEU A 12 8.637 0.214 1.637 1.00 0.00 C ATOM 209 O LEU A 12 9.804 0.586 1.754 1.00 0.00 O ATOM 210 CB LEU A 12 6.827 1.313 2.916 1.00 0.00 C ATOM 211 CG LEU A 12 7.703 1.922 4.012 1.00 0.00 C ATOM 212 CD1 LEU A 12 7.880 3.415 3.785 1.00 0.00 C ATOM 213 CD2 LEU A 12 7.100 1.656 5.383 1.00 0.00 C ATOM 0 H LEU A 12 5.562 0.642 0.952 1.00 0.00 H new ATOM 0 HA LEU A 12 7.839 2.174 1.222 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.925 1.917 2.817 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.512 0.320 3.236 1.00 0.00 H new ATOM 0 HG LEU A 12 8.685 1.451 3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.506 3.831 4.574 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.356 3.582 2.819 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.906 3.903 3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.736 2.096 6.152 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.106 2.100 5.436 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.026 0.581 5.545 1.00 0.00 H new ATOM 225 N LYS A 13 8.262 -1.056 1.564 1.00 0.00 N ATOM 226 CA LYS A 13 9.203 -2.156 1.620 1.00 0.00 C ATOM 227 C LYS A 13 9.887 -2.328 0.276 1.00 0.00 C ATOM 228 O LYS A 13 11.068 -2.664 0.194 1.00 0.00 O ATOM 229 CB LYS A 13 8.466 -3.443 1.979 1.00 0.00 C ATOM 230 CG LYS A 13 7.889 -3.445 3.385 1.00 0.00 C ATOM 231 CD LYS A 13 8.985 -3.436 4.438 1.00 0.00 C ATOM 232 CE LYS A 13 8.661 -2.478 5.573 1.00 0.00 C ATOM 233 NZ LYS A 13 8.166 -3.195 6.781 1.00 0.00 N ATOM 0 H LYS A 13 7.290 -1.349 1.464 1.00 0.00 H new ATOM 0 HA LYS A 13 9.954 -1.938 2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.658 -3.600 1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.151 -4.284 1.876 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.249 -2.573 3.518 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.261 -4.325 3.520 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.116 -4.442 4.836 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.931 -3.150 3.978 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.552 -1.906 5.830 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.908 -1.763 5.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.956 -2.507 7.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.301 -3.721 6.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.894 -3.859 7.113 1.00 0.00 H new ATOM 247 N VAL A 14 9.116 -2.097 -0.778 1.00 0.00 N ATOM 248 CA VAL A 14 9.597 -2.220 -2.134 1.00 0.00 C ATOM 249 C VAL A 14 10.422 -1.000 -2.544 1.00 0.00 C ATOM 250 O VAL A 14 10.964 -0.944 -3.647 1.00 0.00 O ATOM 251 CB VAL A 14 8.402 -2.419 -3.098 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.233 -1.240 -4.050 1.00 0.00 C ATOM 253 CG2 VAL A 14 8.551 -3.720 -3.873 1.00 0.00 C ATOM 0 H VAL A 14 8.137 -1.818 -0.709 1.00 0.00 H new ATOM 0 HA VAL A 14 10.250 -3.091 -2.190 1.00 0.00 H new ATOM 0 HB VAL A 14 7.499 -2.475 -2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.383 -1.422 -4.708 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.058 -0.330 -3.475 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.137 -1.123 -4.648 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.702 -3.842 -4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.473 -3.694 -4.454 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.585 -4.557 -3.176 1.00 0.00 H new ATOM 263 N LEU A 15 10.496 -0.025 -1.647 1.00 0.00 N ATOM 264 CA LEU A 15 11.230 1.204 -1.899 1.00 0.00 C ATOM 265 C LEU A 15 12.576 1.197 -1.179 1.00 0.00 C ATOM 266 O LEU A 15 13.194 2.276 -1.071 1.00 0.00 O ATOM 267 CB LEU A 15 10.386 2.390 -1.436 1.00 0.00 C ATOM 268 CG LEU A 15 10.163 3.477 -2.488 1.00 0.00 C ATOM 269 CD1 LEU A 15 11.482 4.135 -2.864 1.00 0.00 C ATOM 270 CD2 LEU A 15 9.483 2.895 -3.720 1.00 0.00 C ATOM 271 OXT LEU A 15 13.001 0.111 -0.731 1.00 0.00 O ATOM 0 H LEU A 15 10.051 -0.065 -0.730 1.00 0.00 H new ATOM 0 HA LEU A 15 11.428 1.287 -2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.415 2.019 -1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.866 2.840 -0.567 1.00 0.00 H new ATOM 0 HG LEU A 15 9.510 4.239 -2.063 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.303 4.906 -3.614 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.929 4.587 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.160 3.384 -3.270 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.332 3.682 -4.458 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.111 2.113 -4.147 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.519 2.472 -3.438 1.00 0.00 H new TER 283 LEU A 15