USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=1 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+ -100:sc= -0.607! (180deg=-2.14!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -5.223 3.963 4.912 1.00 0.00 N ATOM 2 CA LYS A 1 -6.357 3.653 3.994 1.00 0.00 C ATOM 3 C LYS A 1 -6.700 2.160 3.996 1.00 0.00 C ATOM 4 O LYS A 1 -6.236 1.407 4.852 1.00 0.00 O ATOM 5 CB LYS A 1 -6.005 4.129 2.581 1.00 0.00 C ATOM 6 CG LYS A 1 -6.809 5.336 2.136 1.00 0.00 C ATOM 7 CD LYS A 1 -6.381 6.587 2.885 1.00 0.00 C ATOM 8 CE LYS A 1 -7.574 7.433 3.294 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.211 8.437 4.333 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.594 4.344 5.806 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.684 3.095 5.103 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.599 4.667 4.468 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.243 4.180 4.347 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.944 4.374 2.542 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.170 3.312 1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.679 5.488 1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.870 5.152 2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.814 6.304 3.772 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.715 7.177 2.256 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.974 7.945 2.418 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.365 6.786 3.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.052 8.995 4.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.853 7.948 5.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.474 9.070 3.961 1.00 0.00 H new ATOM 25 N TRP A 2 -7.570 1.757 3.075 1.00 0.00 N ATOM 26 CA TRP A 2 -8.060 0.379 3.017 1.00 0.00 C ATOM 27 C TRP A 2 -7.127 -0.739 2.489 1.00 0.00 C ATOM 28 O TRP A 2 -6.237 -1.190 3.211 1.00 0.00 O ATOM 29 CB TRP A 2 -9.420 0.314 2.338 1.00 0.00 C ATOM 30 CG TRP A 2 -9.649 1.457 1.453 1.00 0.00 C ATOM 31 CD1 TRP A 2 -10.769 2.143 1.287 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.672 2.058 0.672 1.00 0.00 C ATOM 33 NE1 TRP A 2 -10.572 3.140 0.358 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.258 3.106 -0.031 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.353 1.770 0.513 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.526 3.890 -0.917 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -6.617 2.527 -0.332 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.195 3.587 -1.057 1.00 0.00 C ATOM 0 H TRP A 2 -7.954 2.367 2.353 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.121 0.128 4.076 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.494 -0.609 1.763 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -10.202 0.281 3.096 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.698 1.950 1.803 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.280 3.791 0.018 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.901 0.951 1.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.983 4.698 -1.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -5.565 2.314 -0.453 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.583 4.168 -1.731 1.00 0.00 H new ATOM 49 N LYS A 3 -7.392 -1.251 1.269 1.00 0.00 N ATOM 50 CA LYS A 3 -6.637 -2.384 0.723 1.00 0.00 C ATOM 51 C LYS A 3 -5.448 -1.955 -0.076 1.00 0.00 C ATOM 52 O LYS A 3 -4.578 -2.748 -0.426 1.00 0.00 O ATOM 53 CB LYS A 3 -7.544 -3.278 -0.120 1.00 0.00 C ATOM 54 CG LYS A 3 -8.746 -3.810 0.643 1.00 0.00 C ATOM 55 CD LYS A 3 -9.490 -4.867 -0.154 1.00 0.00 C ATOM 56 CE LYS A 3 -10.552 -5.549 0.692 1.00 0.00 C ATOM 57 NZ LYS A 3 -11.562 -6.257 -0.144 1.00 0.00 N ATOM 0 H LYS A 3 -8.121 -0.895 0.650 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.263 -2.950 1.576 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.893 -2.715 -0.986 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.963 -4.119 -0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.417 -4.233 1.592 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.422 -2.988 0.878 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.956 -4.408 -1.026 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.784 -5.610 -0.524 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.076 -6.261 1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.052 -4.806 1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.268 -6.708 0.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.035 -5.574 -0.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.089 -6.983 -0.719 1.00 0.00 H new ATOM 71 N LEU A 4 -5.396 -0.696 -0.315 1.00 0.00 N ATOM 72 CA LEU A 4 -4.286 -0.118 -1.014 1.00 0.00 C ATOM 73 C LEU A 4 -3.341 0.483 0.004 1.00 0.00 C ATOM 74 O LEU A 4 -2.140 0.566 -0.230 1.00 0.00 O ATOM 75 CB LEU A 4 -4.733 0.921 -1.997 1.00 0.00 C ATOM 76 CG LEU A 4 -4.499 0.580 -3.471 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.749 0.867 -4.291 1.00 0.00 C ATOM 78 CD2 LEU A 4 -3.308 1.357 -4.015 1.00 0.00 C ATOM 0 H LEU A 4 -6.116 -0.030 -0.036 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.779 -0.896 -1.585 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.798 1.102 -1.849 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.217 1.854 -1.772 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.278 -0.484 -3.548 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.564 0.619 -5.336 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.576 0.265 -3.916 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.003 1.924 -4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.156 1.102 -5.064 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.499 2.426 -3.925 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.415 1.099 -3.446 1.00 0.00 H new ATOM 90 N PHE A 5 -3.879 0.838 1.181 1.00 0.00 N ATOM 91 CA PHE A 5 -3.037 1.357 2.245 1.00 0.00 C ATOM 92 C PHE A 5 -2.069 0.267 2.603 1.00 0.00 C ATOM 93 O PHE A 5 -0.959 0.499 3.081 1.00 0.00 O ATOM 94 CB PHE A 5 -3.872 1.734 3.461 1.00 0.00 C ATOM 95 CG PHE A 5 -3.048 1.950 4.703 1.00 0.00 C ATOM 96 CD1 PHE A 5 -3.084 1.038 5.745 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.218 3.055 4.813 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.308 1.223 6.873 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.443 3.248 5.941 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.487 2.330 6.971 1.00 0.00 C ATOM 0 H PHE A 5 -4.871 0.774 1.408 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.517 2.257 1.917 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.432 2.643 3.242 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.603 0.948 3.650 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.726 0.172 5.675 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.177 3.773 4.008 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.343 0.503 7.677 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.804 4.115 6.016 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.880 2.477 7.852 1.00 0.00 H new ATOM 110 N LYS A 6 -2.522 -0.933 2.307 1.00 0.00 N ATOM 111 CA LYS A 6 -1.757 -2.113 2.519 1.00 0.00 C ATOM 112 C LYS A 6 -0.852 -2.312 1.312 1.00 0.00 C ATOM 113 O LYS A 6 0.246 -2.853 1.426 1.00 0.00 O ATOM 114 CB LYS A 6 -2.687 -3.303 2.758 1.00 0.00 C ATOM 115 CG LYS A 6 -3.355 -3.838 1.507 1.00 0.00 C ATOM 116 CD LYS A 6 -3.411 -5.356 1.510 1.00 0.00 C ATOM 117 CE LYS A 6 -4.693 -5.865 0.873 1.00 0.00 C ATOM 118 NZ LYS A 6 -4.909 -7.312 1.146 1.00 0.00 N ATOM 0 H LYS A 6 -3.445 -1.103 1.908 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.133 -2.023 3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.116 -4.107 3.222 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.459 -3.008 3.469 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.365 -3.436 1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.810 -3.495 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.552 -5.754 0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.342 -5.722 2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.540 -5.293 1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.654 -5.700 -0.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.793 -7.622 0.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.113 -7.860 0.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.971 -7.466 2.173 1.00 0.00 H new ATOM 132 N LYS A 7 -1.310 -1.810 0.155 1.00 0.00 N ATOM 133 CA LYS A 7 -0.518 -1.878 -1.059 1.00 0.00 C ATOM 134 C LYS A 7 0.436 -0.709 -1.101 1.00 0.00 C ATOM 135 O LYS A 7 1.371 -0.680 -1.902 1.00 0.00 O ATOM 136 CB LYS A 7 -1.413 -1.889 -2.301 1.00 0.00 C ATOM 137 CG LYS A 7 -0.734 -2.448 -3.542 1.00 0.00 C ATOM 138 CD LYS A 7 -0.259 -1.340 -4.473 1.00 0.00 C ATOM 139 CE LYS A 7 1.249 -1.380 -4.675 1.00 0.00 C ATOM 140 NZ LYS A 7 1.617 -1.930 -6.010 1.00 0.00 N ATOM 0 H LYS A 7 -2.218 -1.358 0.046 1.00 0.00 H new ATOM 0 HA LYS A 7 0.051 -2.808 -1.056 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.305 -2.479 -2.089 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.745 -0.871 -2.507 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.116 -3.063 -3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.428 -3.098 -4.075 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.758 -1.437 -5.437 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.545 -0.372 -4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.656 -0.374 -4.572 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.704 -1.989 -3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.652 -1.940 -6.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.251 -2.899 -6.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.205 -1.335 -6.756 1.00 0.00 H new ATOM 154 N ILE A 8 0.208 0.247 -0.216 1.00 0.00 N ATOM 155 CA ILE A 8 1.061 1.406 -0.148 1.00 0.00 C ATOM 156 C ILE A 8 2.123 1.214 0.919 1.00 0.00 C ATOM 157 O ILE A 8 3.253 1.685 0.793 1.00 0.00 O ATOM 158 CB ILE A 8 0.247 2.692 0.126 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.553 3.088 -1.116 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.155 3.833 0.563 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.741 3.974 -0.814 1.00 0.00 C ATOM 0 H ILE A 8 -0.557 0.238 0.458 1.00 0.00 H new ATOM 0 HA ILE A 8 1.548 1.522 -1.116 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.448 2.487 0.940 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.107 3.604 -1.813 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.902 2.185 -1.616 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.556 4.724 0.749 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.679 3.551 1.476 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.881 4.041 -0.223 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.261 4.214 -1.741 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.422 3.453 -0.141 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.398 4.894 -0.341 1.00 0.00 H new ATOM 173 N GLY A 9 1.744 0.501 1.957 1.00 0.00 N ATOM 174 CA GLY A 9 2.656 0.219 3.040 1.00 0.00 C ATOM 175 C GLY A 9 3.738 -0.751 2.615 1.00 0.00 C ATOM 176 O GLY A 9 4.871 -0.692 3.094 1.00 0.00 O ATOM 0 H GLY A 9 0.810 0.107 2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.112 1.147 3.384 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.104 -0.196 3.883 1.00 0.00 H new ATOM 180 N ALA A 10 3.402 -1.650 1.704 1.00 0.00 N ATOM 181 CA ALA A 10 4.378 -2.610 1.242 1.00 0.00 C ATOM 182 C ALA A 10 5.332 -1.970 0.267 1.00 0.00 C ATOM 183 O ALA A 10 6.529 -2.239 0.306 1.00 0.00 O ATOM 184 CB ALA A 10 3.721 -3.839 0.633 1.00 0.00 C ATOM 0 H ALA A 10 2.478 -1.731 1.280 1.00 0.00 H new ATOM 0 HA ALA A 10 4.944 -2.946 2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.490 -4.535 0.299 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.093 -4.324 1.380 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.108 -3.540 -0.217 1.00 0.00 H new ATOM 190 N VAL A 11 4.833 -1.085 -0.584 1.00 0.00 N ATOM 191 CA VAL A 11 5.725 -0.403 -1.499 1.00 0.00 C ATOM 192 C VAL A 11 6.803 0.275 -0.673 1.00 0.00 C ATOM 193 O VAL A 11 7.958 0.384 -1.084 1.00 0.00 O ATOM 194 CB VAL A 11 4.996 0.627 -2.373 1.00 0.00 C ATOM 195 CG1 VAL A 11 5.977 1.334 -3.291 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.892 -0.049 -3.165 1.00 0.00 C ATOM 0 H VAL A 11 3.848 -0.831 -0.658 1.00 0.00 H new ATOM 0 HA VAL A 11 6.155 -1.134 -2.184 1.00 0.00 H new ATOM 0 HB VAL A 11 4.541 1.379 -1.729 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.443 2.061 -3.903 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.730 1.847 -2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.463 0.603 -3.937 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.381 0.691 -3.782 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.322 -0.820 -3.805 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.178 -0.504 -2.479 1.00 0.00 H new ATOM 206 N LEU A 12 6.412 0.654 0.539 1.00 0.00 N ATOM 207 CA LEU A 12 7.328 1.241 1.498 1.00 0.00 C ATOM 208 C LEU A 12 8.527 0.319 1.622 1.00 0.00 C ATOM 209 O LEU A 12 9.672 0.750 1.751 1.00 0.00 O ATOM 210 CB LEU A 12 6.628 1.335 2.848 1.00 0.00 C ATOM 211 CG LEU A 12 7.476 1.898 3.989 1.00 0.00 C ATOM 212 CD1 LEU A 12 7.524 3.418 3.922 1.00 0.00 C ATOM 213 CD2 LEU A 12 6.926 1.438 5.331 1.00 0.00 C ATOM 0 H LEU A 12 5.455 0.562 0.879 1.00 0.00 H new ATOM 0 HA LEU A 12 7.642 2.234 1.178 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.741 1.958 2.736 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.285 0.340 3.130 1.00 0.00 H new ATOM 0 HG LEU A 12 8.493 1.521 3.883 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.132 3.799 4.742 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.961 3.727 2.972 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.513 3.818 4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.539 1.846 6.135 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.900 1.789 5.443 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.944 0.349 5.378 1.00 0.00 H new ATOM 225 N LYS A 13 8.216 -0.970 1.558 1.00 0.00 N ATOM 226 CA LYS A 13 9.202 -2.029 1.640 1.00 0.00 C ATOM 227 C LYS A 13 9.872 -2.235 0.291 1.00 0.00 C ATOM 228 O LYS A 13 11.039 -2.615 0.206 1.00 0.00 O ATOM 229 CB LYS A 13 8.520 -3.332 2.050 1.00 0.00 C ATOM 230 CG LYS A 13 8.038 -3.354 3.492 1.00 0.00 C ATOM 231 CD LYS A 13 8.224 -4.726 4.124 1.00 0.00 C ATOM 232 CE LYS A 13 6.890 -5.389 4.426 1.00 0.00 C ATOM 233 NZ LYS A 13 6.501 -5.227 5.853 1.00 0.00 N ATOM 0 H LYS A 13 7.260 -1.308 1.446 1.00 0.00 H new ATOM 0 HA LYS A 13 9.952 -1.747 2.378 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.669 -3.507 1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.216 -4.157 1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.585 -2.609 4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.985 -3.076 3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.803 -5.361 3.453 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.799 -4.628 5.045 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.118 -4.959 3.788 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.949 -6.450 4.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.586 -5.693 6.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.225 -5.660 6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.420 -4.215 6.078 1.00 0.00 H new ATOM 247 N VAL A 14 9.101 -1.993 -0.762 1.00 0.00 N ATOM 248 CA VAL A 14 9.564 -2.157 -2.120 1.00 0.00 C ATOM 249 C VAL A 14 10.420 -0.975 -2.572 1.00 0.00 C ATOM 250 O VAL A 14 10.782 -0.872 -3.744 1.00 0.00 O ATOM 251 CB VAL A 14 8.352 -2.343 -3.066 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.037 -1.070 -3.845 1.00 0.00 C ATOM 253 CG2 VAL A 14 8.582 -3.511 -4.011 1.00 0.00 C ATOM 0 H VAL A 14 8.134 -1.676 -0.690 1.00 0.00 H new ATOM 0 HA VAL A 14 10.193 -3.046 -2.159 1.00 0.00 H new ATOM 0 HB VAL A 14 7.485 -2.565 -2.444 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.180 -1.244 -4.496 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.805 -0.265 -3.148 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.900 -0.790 -4.448 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.719 -3.624 -4.667 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.472 -3.323 -4.612 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.721 -4.425 -3.433 1.00 0.00 H new ATOM 263 N LEU A 15 10.725 -0.080 -1.639 1.00 0.00 N ATOM 264 CA LEU A 15 11.517 1.102 -1.936 1.00 0.00 C ATOM 265 C LEU A 15 12.883 1.041 -1.259 1.00 0.00 C ATOM 266 O LEU A 15 13.720 1.924 -1.539 1.00 0.00 O ATOM 267 CB LEU A 15 10.756 2.335 -1.473 1.00 0.00 C ATOM 268 CG LEU A 15 10.783 3.512 -2.447 1.00 0.00 C ATOM 269 CD1 LEU A 15 10.230 3.094 -3.801 1.00 0.00 C ATOM 270 CD2 LEU A 15 10.002 4.688 -1.881 1.00 0.00 C ATOM 271 OXT LEU A 15 13.104 0.111 -0.453 1.00 0.00 O ATOM 0 H LEU A 15 10.432 -0.154 -0.665 1.00 0.00 H new ATOM 0 HA LEU A 15 11.686 1.150 -3.012 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.718 2.056 -1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.170 2.662 -0.519 1.00 0.00 H new ATOM 0 HG LEU A 15 11.818 3.826 -2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.256 3.944 -4.483 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.836 2.284 -4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.201 2.754 -3.685 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.031 5.518 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.967 4.390 -1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.447 5.000 -0.936 1.00 0.00 H new TER 283 LEU A 15