USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 hydrogens (2 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+ -170:sc= -0.0684 (180deg=-0.193) USER MOD Single : A 1 LYS NZ :NH3+ 162:sc= -0.0248 (180deg=-0.393) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -116:sc= -0.0123 (180deg=-0.339) USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= -3.79 (180deg=-4.41!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= 0.49 K(o=0.49,f=-1.8!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0128) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.970 -6.934 6.078 1.00 0.00 N ATOM 2 CA LYS A 1 -14.437 -8.266 5.594 1.00 0.00 C ATOM 3 C LYS A 1 -14.661 -8.234 4.080 1.00 0.00 C ATOM 4 O LYS A 1 -14.615 -9.249 3.414 1.00 0.00 O ATOM 5 CB LYS A 1 -15.758 -8.508 6.320 1.00 0.00 C ATOM 6 CG LYS A 1 -16.263 -9.916 6.002 1.00 0.00 C ATOM 7 CD LYS A 1 -16.995 -10.481 7.220 1.00 0.00 C ATOM 8 CE LYS A 1 -18.115 -9.521 7.627 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.155 -9.682 6.574 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.661 -7.013 7.068 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.174 -6.611 5.492 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.749 -6.248 6.012 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.709 -9.053 5.791 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.621 -8.393 7.395 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.496 -7.767 6.012 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.932 -9.888 5.142 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.427 -10.562 5.734 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.408 -11.462 6.987 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.298 -10.616 8.047 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.509 -9.768 8.613 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.757 -8.493 7.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -20.061 -9.308 6.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.869 -9.160 5.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.262 -10.690 6.343 1.00 0.00 H new ATOM 25 N TRP A 2 -14.908 -7.076 3.533 1.00 0.00 N ATOM 26 CA TRP A 2 -15.140 -6.980 2.062 1.00 0.00 C ATOM 27 C TRP A 2 -13.830 -6.683 1.333 1.00 0.00 C ATOM 28 O TRP A 2 -12.753 -6.835 1.873 1.00 0.00 O ATOM 29 CB TRP A 2 -16.115 -5.816 1.883 1.00 0.00 C ATOM 30 CG TRP A 2 -17.191 -5.891 2.918 1.00 0.00 C ATOM 31 CD1 TRP A 2 -17.693 -7.035 3.436 1.00 0.00 C ATOM 32 CD2 TRP A 2 -17.907 -4.797 3.565 1.00 0.00 C ATOM 33 NE1 TRP A 2 -18.668 -6.714 4.363 1.00 0.00 N ATOM 34 CE2 TRP A 2 -18.838 -5.348 4.478 1.00 0.00 C ATOM 35 CE3 TRP A 2 -17.839 -3.398 3.451 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -19.674 -4.540 5.250 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -18.679 -2.580 4.226 1.00 0.00 C ATOM 38 CH2 TRP A 2 -19.594 -3.150 5.125 1.00 0.00 C ATOM 0 H TRP A 2 -14.959 -6.192 4.039 1.00 0.00 H new ATOM 0 HA TRP A 2 -15.532 -7.911 1.653 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -15.583 -4.868 1.967 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -16.554 -5.848 0.886 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -17.383 -8.035 3.170 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -19.198 -7.403 4.897 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -17.137 -2.949 2.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -20.377 -4.985 5.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.620 -1.506 4.129 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -20.235 -2.516 5.719 1.00 0.00 H new ATOM 49 N LYS A 3 -13.925 -6.255 0.105 1.00 0.00 N ATOM 50 CA LYS A 3 -12.698 -5.937 -0.682 1.00 0.00 C ATOM 51 C LYS A 3 -11.905 -4.806 -0.017 1.00 0.00 C ATOM 52 O LYS A 3 -10.790 -4.507 -0.395 1.00 0.00 O ATOM 53 CB LYS A 3 -13.218 -5.501 -2.056 1.00 0.00 C ATOM 54 CG LYS A 3 -13.753 -4.068 -1.975 1.00 0.00 C ATOM 55 CD LYS A 3 -15.163 -4.013 -2.566 1.00 0.00 C ATOM 56 CE LYS A 3 -15.100 -4.275 -4.072 1.00 0.00 C ATOM 57 NZ LYS A 3 -16.157 -5.293 -4.328 1.00 0.00 N ATOM 0 H LYS A 3 -14.804 -6.111 -0.391 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.020 -6.788 -0.750 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.418 -5.559 -2.794 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.007 -6.176 -2.388 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.769 -3.733 -0.938 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -13.093 -3.391 -2.518 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.799 -4.755 -2.084 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.610 -3.038 -2.375 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.284 -3.363 -4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.118 -4.642 -4.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -16.177 -5.526 -5.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -15.952 -6.152 -3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -17.082 -4.913 -4.042 1.00 0.00 H new ATOM 71 N LEU A 4 -12.478 -4.175 0.965 1.00 0.00 N ATOM 72 CA LEU A 4 -11.774 -3.059 1.658 1.00 0.00 C ATOM 73 C LEU A 4 -10.420 -3.516 2.205 1.00 0.00 C ATOM 74 O LEU A 4 -9.487 -2.746 2.307 1.00 0.00 O ATOM 75 CB LEU A 4 -12.712 -2.661 2.802 1.00 0.00 C ATOM 76 CG LEU A 4 -11.926 -1.917 3.884 1.00 0.00 C ATOM 77 CD1 LEU A 4 -11.257 -0.687 3.270 1.00 0.00 C ATOM 78 CD2 LEU A 4 -12.879 -1.477 4.996 1.00 0.00 C ATOM 0 H LEU A 4 -13.410 -4.384 1.322 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.563 -2.229 0.984 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.514 -2.028 2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.180 -3.549 3.226 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.165 -2.577 4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.697 -0.156 4.039 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.578 -1.000 2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.019 -0.027 2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.319 -0.947 5.767 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.641 -0.816 4.582 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.357 -2.353 5.433 1.00 0.00 H new ATOM 90 N PHE A 5 -10.314 -4.754 2.569 1.00 0.00 N ATOM 91 CA PHE A 5 -9.027 -5.263 3.131 1.00 0.00 C ATOM 92 C PHE A 5 -8.026 -5.551 2.018 1.00 0.00 C ATOM 93 O PHE A 5 -6.834 -5.617 2.240 1.00 0.00 O ATOM 94 CB PHE A 5 -9.396 -6.553 3.859 1.00 0.00 C ATOM 95 CG PHE A 5 -9.150 -6.382 5.340 1.00 0.00 C ATOM 96 CD1 PHE A 5 -9.708 -5.292 6.017 1.00 0.00 C ATOM 97 CD2 PHE A 5 -8.362 -7.309 6.034 1.00 0.00 C ATOM 98 CE1 PHE A 5 -9.480 -5.130 7.389 1.00 0.00 C ATOM 99 CE2 PHE A 5 -8.135 -7.147 7.406 1.00 0.00 C ATOM 100 CZ PHE A 5 -8.693 -6.055 8.083 1.00 0.00 C ATOM 0 H PHE A 5 -11.062 -5.445 2.504 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.558 -4.535 3.792 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.443 -6.798 3.679 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.803 -7.383 3.474 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.314 -4.576 5.482 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.929 -8.149 5.511 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.912 -4.290 7.912 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.530 -7.863 7.942 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.516 -5.927 9.141 1.00 0.00 H new ATOM 110 N LYS A 6 -8.505 -5.730 0.828 1.00 0.00 N ATOM 111 CA LYS A 6 -7.586 -6.026 -0.311 1.00 0.00 C ATOM 112 C LYS A 6 -6.602 -4.872 -0.531 1.00 0.00 C ATOM 113 O LYS A 6 -5.651 -4.993 -1.276 1.00 0.00 O ATOM 114 CB LYS A 6 -8.494 -6.203 -1.529 1.00 0.00 C ATOM 115 CG LYS A 6 -7.669 -6.744 -2.700 1.00 0.00 C ATOM 116 CD LYS A 6 -7.033 -5.578 -3.461 1.00 0.00 C ATOM 117 CE LYS A 6 -7.371 -5.695 -4.950 1.00 0.00 C ATOM 118 NZ LYS A 6 -8.821 -5.371 -5.041 1.00 0.00 N ATOM 0 H LYS A 6 -9.495 -5.686 0.587 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.983 -6.914 -0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.307 -6.890 -1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.949 -5.250 -1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.895 -7.417 -2.332 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.305 -7.324 -3.369 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.399 -4.630 -3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.952 -5.585 -3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.774 -5.005 -5.546 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.166 -6.698 -5.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.343 -6.206 -5.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.175 -5.095 -4.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.960 -4.585 -5.708 1.00 0.00 H new ATOM 132 N LYS A 7 -6.814 -3.762 0.116 1.00 0.00 N ATOM 133 CA LYS A 7 -5.881 -2.609 -0.054 1.00 0.00 C ATOM 134 C LYS A 7 -5.303 -2.207 1.303 1.00 0.00 C ATOM 135 O LYS A 7 -4.779 -1.123 1.474 1.00 0.00 O ATOM 136 CB LYS A 7 -6.734 -1.479 -0.633 1.00 0.00 C ATOM 137 CG LYS A 7 -7.727 -0.977 0.420 1.00 0.00 C ATOM 138 CD LYS A 7 -8.170 0.445 0.062 1.00 0.00 C ATOM 139 CE LYS A 7 -9.463 0.389 -0.756 1.00 0.00 C ATOM 140 NZ LYS A 7 -10.460 -0.282 0.128 1.00 0.00 N ATOM 0 H LYS A 7 -7.592 -3.600 0.756 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.040 -2.849 -0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.093 -0.660 -0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.272 -1.833 -1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.592 -1.639 0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.265 -0.988 1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.327 1.027 0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.389 0.948 -0.508 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.795 1.389 -1.035 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.319 -0.169 -1.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.421 -0.048 -0.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.323 -1.312 0.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.332 0.045 1.107 1.00 0.00 H new ATOM 154 N ILE A 8 -5.409 -3.069 2.272 1.00 0.00 N ATOM 155 CA ILE A 8 -4.883 -2.742 3.628 1.00 0.00 C ATOM 156 C ILE A 8 -3.388 -3.080 3.733 1.00 0.00 C ATOM 157 O ILE A 8 -2.705 -2.623 4.628 1.00 0.00 O ATOM 158 CB ILE A 8 -5.715 -3.612 4.577 1.00 0.00 C ATOM 159 CG1 ILE A 8 -7.066 -2.933 4.830 1.00 0.00 C ATOM 160 CG2 ILE A 8 -4.974 -3.796 5.904 1.00 0.00 C ATOM 161 CD1 ILE A 8 -6.881 -1.744 5.777 1.00 0.00 C ATOM 0 H ILE A 8 -5.839 -3.990 2.185 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.965 -1.681 3.862 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.875 -4.590 4.124 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.495 -2.595 3.887 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.767 -3.647 5.262 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.572 -4.415 6.572 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.015 -4.281 5.721 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.806 -2.823 6.365 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.844 -1.266 5.953 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.471 -2.094 6.724 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.195 -1.025 5.329 1.00 0.00 H new ATOM 173 N GLY A 9 -2.871 -3.874 2.833 1.00 0.00 N ATOM 174 CA GLY A 9 -1.421 -4.227 2.901 1.00 0.00 C ATOM 175 C GLY A 9 -0.661 -3.520 1.775 1.00 0.00 C ATOM 176 O GLY A 9 -0.134 -4.149 0.879 1.00 0.00 O ATOM 0 H GLY A 9 -3.386 -4.292 2.058 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.011 -3.935 3.868 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.296 -5.306 2.815 1.00 0.00 H new ATOM 180 N ILE A 10 -0.611 -2.213 1.805 1.00 0.00 N ATOM 181 CA ILE A 10 0.097 -1.465 0.734 1.00 0.00 C ATOM 182 C ILE A 10 1.076 -0.459 1.330 1.00 0.00 C ATOM 183 O ILE A 10 2.136 -0.207 0.793 1.00 0.00 O ATOM 184 CB ILE A 10 -1.006 -0.731 -0.024 1.00 0.00 C ATOM 185 CG1 ILE A 10 -2.141 -0.332 0.928 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.557 -1.639 -1.119 1.00 0.00 C ATOM 187 CD1 ILE A 10 -3.214 0.432 0.149 1.00 0.00 C ATOM 0 H ILE A 10 -1.033 -1.633 2.530 1.00 0.00 H new ATOM 0 HA ILE A 10 0.677 -2.129 0.093 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.587 0.173 -0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.574 -1.220 1.388 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.752 0.288 1.736 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.345 -1.117 -1.662 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.756 -1.905 -1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.964 -2.545 -0.670 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.021 0.716 0.824 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.776 1.328 -0.290 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.610 -0.203 -0.643 1.00 0.00 H new ATOM 199 N GLY A 11 0.720 0.121 2.427 1.00 0.00 N ATOM 200 CA GLY A 11 1.614 1.125 3.068 1.00 0.00 C ATOM 201 C GLY A 11 3.039 0.599 3.117 1.00 0.00 C ATOM 202 O GLY A 11 3.987 1.299 2.819 1.00 0.00 O ATOM 0 H GLY A 11 -0.157 -0.053 2.918 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.582 2.061 2.510 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.264 1.344 4.077 1.00 0.00 H new ATOM 206 N LYS A 12 3.194 -0.626 3.497 1.00 0.00 N ATOM 207 CA LYS A 12 4.564 -1.209 3.577 1.00 0.00 C ATOM 208 C LYS A 12 5.052 -1.589 2.178 1.00 0.00 C ATOM 209 O LYS A 12 6.207 -1.903 1.972 1.00 0.00 O ATOM 210 CB LYS A 12 4.433 -2.431 4.498 1.00 0.00 C ATOM 211 CG LYS A 12 4.113 -3.692 3.690 1.00 0.00 C ATOM 212 CD LYS A 12 3.818 -4.843 4.655 1.00 0.00 C ATOM 213 CE LYS A 12 4.056 -6.182 3.948 1.00 0.00 C ATOM 214 NZ LYS A 12 4.474 -7.128 5.025 1.00 0.00 N ATOM 0 H LYS A 12 2.436 -1.257 3.758 1.00 0.00 H new ATOM 0 HA LYS A 12 5.299 -0.508 3.973 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.361 -2.575 5.052 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.647 -2.255 5.232 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.255 -3.516 3.042 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.953 -3.948 3.044 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.457 -4.766 5.534 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.787 -4.783 5.004 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.151 -6.529 3.449 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.827 -6.091 3.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.654 -8.066 4.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.342 -6.777 5.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.718 -7.201 5.735 1.00 0.00 H new ATOM 228 N PHE A 13 4.180 -1.538 1.215 1.00 0.00 N ATOM 229 CA PHE A 13 4.583 -1.866 -0.179 1.00 0.00 C ATOM 230 C PHE A 13 5.623 -0.863 -0.642 1.00 0.00 C ATOM 231 O PHE A 13 6.564 -1.188 -1.340 1.00 0.00 O ATOM 232 CB PHE A 13 3.303 -1.716 -0.997 1.00 0.00 C ATOM 233 CG PHE A 13 3.316 -2.685 -2.154 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.169 -2.466 -3.244 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.474 -3.801 -2.137 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.176 -3.366 -4.317 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.480 -4.700 -3.210 1.00 0.00 C ATOM 238 CZ PHE A 13 3.332 -4.483 -4.300 1.00 0.00 C ATOM 0 H PHE A 13 3.200 -1.282 1.333 1.00 0.00 H new ATOM 0 HA PHE A 13 5.014 -2.862 -0.277 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.434 -1.901 -0.366 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.216 -0.695 -1.368 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.820 -1.604 -3.257 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.818 -3.970 -1.295 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.833 -3.198 -5.158 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.828 -5.561 -3.197 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.338 -5.177 -5.127 1.00 0.00 H new ATOM 248 N LEU A 14 5.453 0.355 -0.243 1.00 0.00 N ATOM 249 CA LEU A 14 6.426 1.412 -0.642 1.00 0.00 C ATOM 250 C LEU A 14 7.706 1.282 0.178 1.00 0.00 C ATOM 251 O LEU A 14 8.686 1.954 -0.071 1.00 0.00 O ATOM 252 CB LEU A 14 5.732 2.737 -0.338 1.00 0.00 C ATOM 253 CG LEU A 14 6.001 3.741 -1.461 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.708 3.099 -2.820 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.093 4.957 -1.265 1.00 0.00 C ATOM 0 H LEU A 14 4.682 0.673 0.344 1.00 0.00 H new ATOM 0 HA LEU A 14 6.707 1.335 -1.692 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.659 2.578 -0.231 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.092 3.136 0.611 1.00 0.00 H new ATOM 0 HG LEU A 14 7.047 4.047 -1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.902 3.821 -3.613 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.349 2.228 -2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.663 2.790 -2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.276 5.680 -2.060 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.050 4.641 -1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.305 5.418 -0.300 1.00 0.00 H new ATOM 267 N HIS A 15 7.711 0.412 1.148 1.00 0.00 N ATOM 268 CA HIS A 15 8.939 0.235 1.969 1.00 0.00 C ATOM 269 C HIS A 15 10.087 -0.211 1.070 1.00 0.00 C ATOM 270 O HIS A 15 11.245 -0.154 1.436 1.00 0.00 O ATOM 271 CB HIS A 15 8.599 -0.849 2.991 1.00 0.00 C ATOM 272 CG HIS A 15 9.359 -0.587 4.261 1.00 0.00 C ATOM 273 ND1 HIS A 15 10.653 -0.092 4.255 1.00 0.00 N ATOM 274 CD2 HIS A 15 9.021 -0.736 5.582 1.00 0.00 C ATOM 275 CE1 HIS A 15 11.045 0.036 5.535 1.00 0.00 C ATOM 276 NE2 HIS A 15 10.086 -0.343 6.386 1.00 0.00 N ATOM 0 H HIS A 15 6.922 -0.181 1.407 1.00 0.00 H new ATOM 0 HA HIS A 15 9.247 1.157 2.462 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.527 -0.855 3.189 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.856 -1.832 2.596 1.00 0.00 H new ATOM 0 HD1 HIS A 15 11.208 0.134 3.429 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.072 -1.103 5.943 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.015 0.400 5.838 1.00 0.00 H new ATOM 284 N SER A 16 9.766 -0.649 -0.111 1.00 0.00 N ATOM 285 CA SER A 16 10.822 -1.095 -1.057 1.00 0.00 C ATOM 286 C SER A 16 11.513 0.118 -1.665 1.00 0.00 C ATOM 287 O SER A 16 12.687 0.093 -1.975 1.00 0.00 O ATOM 288 CB SER A 16 10.081 -1.883 -2.133 1.00 0.00 C ATOM 289 OG SER A 16 10.944 -2.078 -3.245 1.00 0.00 O ATOM 0 H SER A 16 8.812 -0.718 -0.465 1.00 0.00 H new ATOM 0 HA SER A 16 11.591 -1.696 -0.572 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.755 -2.845 -1.737 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.185 -1.345 -2.443 1.00 0.00 H new ATOM 0 HG SER A 16 10.474 -2.585 -3.939 1.00 0.00 H new ATOM 295 N ALA A 17 10.788 1.181 -1.832 1.00 0.00 N ATOM 296 CA ALA A 17 11.392 2.412 -2.416 1.00 0.00 C ATOM 297 C ALA A 17 12.548 2.890 -1.541 1.00 0.00 C ATOM 298 O ALA A 17 13.363 3.694 -1.951 1.00 0.00 O ATOM 299 CB ALA A 17 10.265 3.444 -2.426 1.00 0.00 C ATOM 0 H ALA A 17 9.800 1.255 -1.590 1.00 0.00 H new ATOM 0 HA ALA A 17 11.794 2.243 -3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.633 4.381 -2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.439 3.075 -3.035 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.917 3.613 -1.407 1.00 0.00 H new ATOM 305 N LYS A 18 12.625 2.396 -0.341 1.00 0.00 N ATOM 306 CA LYS A 18 13.728 2.813 0.571 1.00 0.00 C ATOM 307 C LYS A 18 14.999 2.029 0.247 1.00 0.00 C ATOM 308 O LYS A 18 16.080 2.361 0.691 1.00 0.00 O ATOM 309 CB LYS A 18 13.232 2.481 1.979 1.00 0.00 C ATOM 310 CG LYS A 18 13.604 3.618 2.933 1.00 0.00 C ATOM 311 CD LYS A 18 12.546 3.730 4.031 1.00 0.00 C ATOM 312 CE LYS A 18 12.954 4.822 5.019 1.00 0.00 C ATOM 313 NZ LYS A 18 11.717 5.621 5.241 1.00 0.00 N ATOM 0 H LYS A 18 11.971 1.719 0.052 1.00 0.00 H new ATOM 0 HA LYS A 18 13.971 3.871 0.470 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.151 2.338 1.971 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.675 1.546 2.321 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.583 3.431 3.374 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.676 4.558 2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.575 3.964 3.594 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.441 2.777 4.549 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.320 4.394 5.952 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.756 5.440 4.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.917 6.392 5.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.396 6.022 4.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.973 5.008 5.632 1.00 0.00 H new ATOM 327 N LYS A 19 14.871 0.995 -0.533 1.00 0.00 N ATOM 328 CA LYS A 19 16.063 0.181 -0.909 1.00 0.00 C ATOM 329 C LYS A 19 16.750 0.808 -2.121 1.00 0.00 C ATOM 330 O LYS A 19 17.809 0.385 -2.541 1.00 0.00 O ATOM 331 CB LYS A 19 15.508 -1.205 -1.255 1.00 0.00 C ATOM 332 CG LYS A 19 14.434 -1.598 -0.235 1.00 0.00 C ATOM 333 CD LYS A 19 14.034 -3.061 -0.441 1.00 0.00 C ATOM 334 CE LYS A 19 14.621 -3.916 0.687 1.00 0.00 C ATOM 335 NZ LYS A 19 15.852 -4.525 0.111 1.00 0.00 N ATOM 0 H LYS A 19 13.988 0.675 -0.930 1.00 0.00 H new ATOM 0 HA LYS A 19 16.803 0.127 -0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.085 -1.198 -2.259 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.312 -1.941 -1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.811 -1.454 0.778 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.562 -0.954 -0.345 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.948 -3.154 -0.454 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.396 -3.415 -1.406 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.854 -3.309 1.562 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.916 -4.682 1.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.282 -5.165 0.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.606 -5.061 -0.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.529 -3.774 -0.133 1.00 0.00 H new ATOM 349 N PHE A 20 16.148 1.816 -2.685 1.00 0.00 N ATOM 350 CA PHE A 20 16.748 2.485 -3.874 1.00 0.00 C ATOM 351 C PHE A 20 17.059 3.949 -3.557 1.00 0.00 C ATOM 352 O PHE A 20 16.304 4.835 -3.904 1.00 0.00 O ATOM 353 CB PHE A 20 15.673 2.393 -4.953 1.00 0.00 C ATOM 354 CG PHE A 20 15.242 0.957 -5.108 1.00 0.00 C ATOM 355 CD1 PHE A 20 14.309 0.408 -4.221 1.00 0.00 C ATOM 356 CD2 PHE A 20 15.775 0.177 -6.138 1.00 0.00 C ATOM 357 CE1 PHE A 20 13.908 -0.925 -4.366 1.00 0.00 C ATOM 358 CE2 PHE A 20 15.374 -1.155 -6.284 1.00 0.00 C ATOM 359 CZ PHE A 20 14.441 -1.707 -5.398 1.00 0.00 C ATOM 0 H PHE A 20 15.260 2.209 -2.372 1.00 0.00 H new ATOM 0 HA PHE A 20 17.685 2.021 -4.183 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.818 3.014 -4.684 1.00 0.00 H new ATOM 0 HB3 PHE A 20 16.058 2.773 -5.899 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.899 1.012 -3.425 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.496 0.602 -6.821 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.188 -1.350 -3.682 1.00 0.00 H new ATOM 0 HE2 PHE A 20 15.784 -1.758 -7.081 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.132 -2.736 -5.511 1.00 0.00 H new HETATM 369 N NH2 A 21 18.149 4.245 -2.905 1.00 0.00 N TER 372 NH2 A 21