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+ -120:sc= 0.403 (180deg=-1.39) 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+ -176:sc= 0 (180deg=-0.0218) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.324 3.843 2.866 1.00 0.00 N ATOM 2 CA LYS A 1 -6.350 3.264 4.237 1.00 0.00 C ATOM 3 C LYS A 1 -6.696 1.790 4.208 1.00 0.00 C ATOM 4 O LYS A 1 -6.252 1.009 5.050 1.00 0.00 O ATOM 5 CB LYS A 1 -7.373 4.028 5.079 1.00 0.00 C ATOM 6 CG LYS A 1 -8.784 4.004 4.511 1.00 0.00 C ATOM 7 CD LYS A 1 -9.820 4.306 5.581 1.00 0.00 C ATOM 8 CE LYS A 1 -11.223 3.962 5.112 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.552 2.528 5.343 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.377 4.223 2.668 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.552 3.103 2.172 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.025 4.608 2.799 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.357 3.360 4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.390 3.605 6.084 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.048 5.064 5.174 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.866 4.735 3.707 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.985 3.026 4.074 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.588 3.740 6.483 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.773 5.362 5.846 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.944 4.589 5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.316 4.189 4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.518 2.335 5.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.880 1.929 4.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.489 2.317 6.359 1.00 0.00 H new ATOM 25 N TRP A 2 -7.533 1.439 3.268 1.00 0.00 N ATOM 26 CA TRP A 2 -8.030 0.076 3.140 1.00 0.00 C ATOM 27 C TRP A 2 -7.090 -1.000 2.542 1.00 0.00 C ATOM 28 O TRP A 2 -6.189 -1.477 3.231 1.00 0.00 O ATOM 29 CB TRP A 2 -9.391 0.059 2.458 1.00 0.00 C ATOM 30 CG TRP A 2 -9.627 1.279 1.685 1.00 0.00 C ATOM 31 CD1 TRP A 2 -10.743 1.986 1.600 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.656 1.947 0.951 1.00 0.00 C ATOM 33 NE1 TRP A 2 -10.550 3.068 0.767 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.242 3.061 0.360 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.339 1.666 0.747 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.517 3.922 -0.456 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -6.608 2.496 -0.033 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.189 3.623 -0.643 1.00 0.00 C ATOM 0 H TRP A 2 -7.895 2.083 2.565 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.105 -0.244 4.179 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.457 -0.807 1.799 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -10.173 -0.052 3.209 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.667 1.751 2.107 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -11.257 3.753 0.501 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.886 0.796 1.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.975 4.783 -0.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -5.560 2.290 -0.190 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.582 4.262 -1.267 1.00 0.00 H new ATOM 49 N LYS A 3 -7.347 -1.442 1.292 1.00 0.00 N ATOM 50 CA LYS A 3 -6.569 -2.524 0.681 1.00 0.00 C ATOM 51 C LYS A 3 -5.393 -2.022 -0.101 1.00 0.00 C ATOM 52 O LYS A 3 -4.501 -2.773 -0.488 1.00 0.00 O ATOM 53 CB LYS A 3 -7.462 -3.397 -0.202 1.00 0.00 C ATOM 54 CG LYS A 3 -8.573 -4.099 0.561 1.00 0.00 C ATOM 55 CD LYS A 3 -9.472 -4.895 -0.370 1.00 0.00 C ATOM 56 CE LYS A 3 -10.161 -3.997 -1.384 1.00 0.00 C ATOM 57 NZ LYS A 3 -11.349 -4.655 -1.993 1.00 0.00 N ATOM 0 H LYS A 3 -8.083 -1.065 0.696 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.173 -3.126 1.499 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -7.904 -2.777 -0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.846 -4.145 -0.700 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.139 -4.765 1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.168 -3.362 1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.881 -5.648 -0.892 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.222 -5.427 0.215 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.468 -3.071 -0.899 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.454 -3.726 -2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.790 -4.009 -2.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.053 -5.526 -2.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.035 -4.890 -1.248 1.00 0.00 H new ATOM 71 N LEU A 4 -5.380 -0.749 -0.283 1.00 0.00 N ATOM 72 CA LEU A 4 -4.293 -0.102 -0.962 1.00 0.00 C ATOM 73 C LEU A 4 -3.352 0.467 0.076 1.00 0.00 C ATOM 74 O LEU A 4 -2.155 0.579 -0.157 1.00 0.00 O ATOM 75 CB LEU A 4 -4.776 0.990 -1.870 1.00 0.00 C ATOM 76 CG LEU A 4 -4.552 0.753 -3.364 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.670 1.385 -4.178 1.00 0.00 C ATOM 78 CD2 LEU A 4 -3.200 1.302 -3.794 1.00 0.00 C ATOM 0 H LEU A 4 -6.118 -0.119 0.031 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.780 -0.836 -1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.843 1.135 -1.699 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.279 1.918 -1.589 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.560 -0.321 -3.547 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.494 1.206 -5.239 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.624 0.944 -3.889 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.695 2.458 -3.990 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.058 1.125 -4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.163 2.373 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.410 0.802 -3.234 1.00 0.00 H new ATOM 90 N PHE A 5 -3.891 0.759 1.265 1.00 0.00 N ATOM 91 CA PHE A 5 -3.065 1.243 2.352 1.00 0.00 C ATOM 92 C PHE A 5 -2.066 0.163 2.660 1.00 0.00 C ATOM 93 O PHE A 5 -0.961 0.403 3.146 1.00 0.00 O ATOM 94 CB PHE A 5 -3.921 1.522 3.572 1.00 0.00 C ATOM 95 CG PHE A 5 -3.127 1.687 4.837 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.861 0.601 5.653 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.628 2.927 5.191 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.109 0.750 6.803 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.879 3.085 6.342 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.619 1.994 7.149 1.00 0.00 C ATOM 0 H PHE A 5 -4.882 0.667 1.487 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.563 2.170 2.075 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.504 2.426 3.398 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.631 0.705 3.702 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.245 -0.373 5.388 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.826 3.782 4.561 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.905 -0.105 7.430 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.498 4.059 6.610 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.034 2.114 8.049 1.00 0.00 H new ATOM 110 N LYS A 6 -2.491 -1.034 2.318 1.00 0.00 N ATOM 111 CA LYS A 6 -1.699 -2.207 2.483 1.00 0.00 C ATOM 112 C LYS A 6 -0.813 -2.371 1.260 1.00 0.00 C ATOM 113 O LYS A 6 0.275 -2.942 1.338 1.00 0.00 O ATOM 114 CB LYS A 6 -2.603 -3.421 2.705 1.00 0.00 C ATOM 115 CG LYS A 6 -3.265 -3.951 1.445 1.00 0.00 C ATOM 116 CD LYS A 6 -3.261 -5.470 1.408 1.00 0.00 C ATOM 117 CE LYS A 6 -4.538 -6.018 0.793 1.00 0.00 C ATOM 118 NZ LYS A 6 -4.307 -6.570 -0.571 1.00 0.00 N ATOM 0 H LYS A 6 -3.411 -1.209 1.913 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.061 -2.118 3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.013 -4.220 3.154 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.378 -3.154 3.423 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.291 -3.588 1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.744 -3.564 0.569 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.402 -5.818 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.148 -5.859 2.420 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.944 -6.799 1.436 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.285 -5.226 0.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.203 -6.933 -0.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.943 -5.819 -1.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.613 -7.343 -0.520 1.00 0.00 H new ATOM 132 N LYS A 7 -1.274 -1.821 0.128 1.00 0.00 N ATOM 133 CA LYS A 7 -0.500 -1.875 -1.096 1.00 0.00 C ATOM 134 C LYS A 7 0.442 -0.701 -1.159 1.00 0.00 C ATOM 135 O LYS A 7 1.405 -0.700 -1.928 1.00 0.00 O ATOM 136 CB LYS A 7 -1.414 -1.900 -2.322 1.00 0.00 C ATOM 137 CG LYS A 7 -0.702 -2.297 -3.604 1.00 0.00 C ATOM 138 CD LYS A 7 -0.257 -1.077 -4.394 1.00 0.00 C ATOM 139 CE LYS A 7 1.056 -1.329 -5.117 1.00 0.00 C ATOM 140 NZ LYS A 7 1.206 -0.461 -6.317 1.00 0.00 N ATOM 0 H LYS A 7 -2.170 -1.341 0.045 1.00 0.00 H new ATOM 0 HA LYS A 7 0.083 -2.796 -1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.233 -2.597 -2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.858 -0.913 -2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.165 -2.913 -3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.366 -2.906 -4.217 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.027 -0.811 -5.118 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.145 -0.227 -3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.886 -1.150 -4.434 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.110 -2.375 -5.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.114 -0.664 -6.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.428 -0.649 -6.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.181 0.538 -6.028 1.00 0.00 H new ATOM 154 N ILE A 8 0.178 0.296 -0.333 1.00 0.00 N ATOM 155 CA ILE A 8 1.024 1.464 -0.308 1.00 0.00 C ATOM 156 C ILE A 8 2.071 1.348 0.785 1.00 0.00 C ATOM 157 O ILE A 8 3.181 1.866 0.664 1.00 0.00 O ATOM 158 CB ILE A 8 0.201 2.762 -0.138 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.481 3.129 -1.458 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.078 3.910 0.345 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.806 3.836 -1.278 1.00 0.00 C ATOM 0 H ILE A 8 -0.606 0.317 0.319 1.00 0.00 H new ATOM 0 HA ILE A 8 1.532 1.519 -1.271 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.563 2.584 0.618 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.186 3.767 -2.037 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.639 2.221 -2.041 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.472 4.809 0.455 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.520 3.650 1.307 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.870 4.093 -0.381 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.232 4.065 -2.255 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.490 3.191 -0.726 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.652 4.761 -0.723 1.00 0.00 H new ATOM 173 N GLY A 9 1.711 0.645 1.835 1.00 0.00 N ATOM 174 CA GLY A 9 2.626 0.436 2.933 1.00 0.00 C ATOM 175 C GLY A 9 3.695 -0.568 2.563 1.00 0.00 C ATOM 176 O GLY A 9 4.841 -0.481 3.006 1.00 0.00 O ATOM 0 H GLY A 9 0.796 0.210 1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.091 1.382 3.209 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.077 0.083 3.806 1.00 0.00 H new ATOM 180 N ALA A 10 3.333 -1.526 1.727 1.00 0.00 N ATOM 181 CA ALA A 10 4.294 -2.520 1.313 1.00 0.00 C ATOM 182 C ALA A 10 5.270 -1.920 0.333 1.00 0.00 C ATOM 183 O ALA A 10 6.451 -2.250 0.355 1.00 0.00 O ATOM 184 CB ALA A 10 3.622 -3.749 0.728 1.00 0.00 C ATOM 0 H ALA A 10 2.399 -1.632 1.331 1.00 0.00 H new ATOM 0 HA ALA A 10 4.839 -2.848 2.198 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.382 -4.472 0.429 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.969 -4.198 1.476 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.032 -3.462 -0.143 1.00 0.00 H new ATOM 190 N VAL A 11 4.803 -1.000 -0.502 1.00 0.00 N ATOM 191 CA VAL A 11 5.713 -0.348 -1.421 1.00 0.00 C ATOM 192 C VAL A 11 6.842 0.250 -0.602 1.00 0.00 C ATOM 193 O VAL A 11 7.996 0.280 -1.025 1.00 0.00 O ATOM 194 CB VAL A 11 5.028 0.748 -2.250 1.00 0.00 C ATOM 195 CG1 VAL A 11 6.028 1.398 -3.192 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.850 0.170 -3.015 1.00 0.00 C ATOM 0 H VAL A 11 3.830 -0.699 -0.559 1.00 0.00 H new ATOM 0 HA VAL A 11 6.084 -1.086 -2.133 1.00 0.00 H new ATOM 0 HB VAL A 11 4.649 1.517 -1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.529 2.173 -3.774 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.837 1.843 -2.613 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.436 0.645 -3.866 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.373 0.958 -3.599 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.201 -0.616 -3.684 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.129 -0.247 -2.312 1.00 0.00 H new ATOM 206 N LEU A 12 6.490 0.659 0.615 1.00 0.00 N ATOM 207 CA LEU A 12 7.453 1.181 1.564 1.00 0.00 C ATOM 208 C LEU A 12 8.611 0.208 1.648 1.00 0.00 C ATOM 209 O LEU A 12 9.776 0.587 1.764 1.00 0.00 O ATOM 210 CB LEU A 12 6.797 1.286 2.937 1.00 0.00 C ATOM 211 CG LEU A 12 7.670 1.894 4.036 1.00 0.00 C ATOM 212 CD1 LEU A 12 7.452 3.396 4.121 1.00 0.00 C ATOM 213 CD2 LEU A 12 7.375 1.234 5.375 1.00 0.00 C ATOM 0 H LEU A 12 5.532 0.636 0.964 1.00 0.00 H new ATOM 0 HA LEU A 12 7.801 2.164 1.247 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.891 1.885 2.843 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.489 0.289 3.251 1.00 0.00 H new ATOM 0 HG LEU A 12 8.715 1.713 3.786 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.081 3.811 4.908 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.713 3.856 3.168 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.406 3.599 4.348 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.005 1.678 6.146 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.326 1.384 5.632 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.583 0.166 5.308 1.00 0.00 H new ATOM 225 N LYS A 13 8.244 -1.064 1.566 1.00 0.00 N ATOM 226 CA LYS A 13 9.193 -2.157 1.611 1.00 0.00 C ATOM 227 C LYS A 13 9.875 -2.313 0.264 1.00 0.00 C ATOM 228 O LYS A 13 11.058 -2.642 0.177 1.00 0.00 O ATOM 229 CB LYS A 13 8.466 -3.452 1.961 1.00 0.00 C ATOM 230 CG LYS A 13 7.891 -3.469 3.369 1.00 0.00 C ATOM 231 CD LYS A 13 8.974 -3.703 4.409 1.00 0.00 C ATOM 232 CE LYS A 13 8.408 -4.336 5.669 1.00 0.00 C ATOM 233 NZ LYS A 13 7.416 -3.449 6.340 1.00 0.00 N ATOM 0 H LYS A 13 7.274 -1.363 1.466 1.00 0.00 H new ATOM 0 HA LYS A 13 9.945 -1.940 2.370 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.658 -3.609 1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.157 -4.288 1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.390 -2.522 3.570 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.136 -4.252 3.446 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.747 -4.348 3.992 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.451 -2.755 4.659 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.934 -5.285 5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.221 -4.559 6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.105 -3.887 7.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.855 -2.528 6.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.595 -3.312 5.716 1.00 0.00 H new ATOM 247 N VAL A 14 9.100 -2.078 -0.786 1.00 0.00 N ATOM 248 CA VAL A 14 9.579 -2.187 -2.144 1.00 0.00 C ATOM 249 C VAL A 14 10.386 -0.954 -2.549 1.00 0.00 C ATOM 250 O VAL A 14 10.912 -0.879 -3.659 1.00 0.00 O ATOM 251 CB VAL A 14 8.384 -2.397 -3.105 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.191 -1.214 -4.049 1.00 0.00 C ATOM 253 CG2 VAL A 14 8.548 -3.690 -3.888 1.00 0.00 C ATOM 0 H VAL A 14 8.120 -1.806 -0.713 1.00 0.00 H new ATOM 0 HA VAL A 14 10.243 -3.049 -2.207 1.00 0.00 H new ATOM 0 HB VAL A 14 7.485 -2.469 -2.493 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.341 -1.406 -4.704 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.004 -0.311 -3.468 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.090 -1.078 -4.651 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.698 -3.820 -4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.467 -3.648 -4.472 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.596 -4.531 -3.196 1.00 0.00 H new ATOM 263 N LEU A 15 10.465 0.010 -1.642 1.00 0.00 N ATOM 264 CA LEU A 15 11.184 1.249 -1.890 1.00 0.00 C ATOM 265 C LEU A 15 12.471 1.311 -1.071 1.00 0.00 C ATOM 266 O LEU A 15 12.525 0.660 -0.006 1.00 0.00 O ATOM 267 CB LEU A 15 10.278 2.428 -1.548 1.00 0.00 C ATOM 268 CG LEU A 15 10.050 3.423 -2.687 1.00 0.00 C ATOM 269 CD1 LEU A 15 9.168 2.808 -3.763 1.00 0.00 C ATOM 270 CD2 LEU A 15 9.431 4.707 -2.157 1.00 0.00 C ATOM 271 OXT LEU A 15 13.412 2.010 -1.501 1.00 0.00 O ATOM 0 H LEU A 15 10.035 -0.045 -0.719 1.00 0.00 H new ATOM 0 HA LEU A 15 11.462 1.293 -2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.311 2.042 -1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.707 2.962 -0.700 1.00 0.00 H new ATOM 0 HG LEU A 15 11.015 3.666 -3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.016 3.530 -4.566 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.651 1.916 -4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.204 2.536 -3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.276 5.403 -2.981 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.474 4.482 -1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.099 5.157 -1.423 1.00 0.00 H new TER 283 LEU A 15