USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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+ 149:sc= -0.761! (180deg=-3.13!) 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+ -154:sc= -0.104 (180deg=-1.02) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -126:sc= -0.0151 (180deg=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.586 -9.965 -10.394 1.00 0.00 N ATOM 2 CA LYS A 1 5.631 -9.439 -9.469 1.00 0.00 C ATOM 3 C LYS A 1 4.978 -8.771 -8.255 1.00 0.00 C ATOM 4 O LYS A 1 4.572 -7.627 -8.308 1.00 0.00 O ATOM 5 CB LYS A 1 6.404 -8.408 -10.290 1.00 0.00 C ATOM 6 CG LYS A 1 5.425 -7.397 -10.889 1.00 0.00 C ATOM 7 CD LYS A 1 6.033 -6.783 -12.152 1.00 0.00 C ATOM 8 CE LYS A 1 6.194 -7.867 -13.219 1.00 0.00 C ATOM 9 NZ LYS A 1 5.199 -7.519 -14.271 1.00 0.00 N ATOM 0 H1 LYS A 1 4.937 -9.927 -11.372 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.364 -10.950 -10.143 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.726 -9.385 -10.312 1.00 0.00 H new ATOM 0 HA LYS A 1 6.278 -10.229 -9.089 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.132 -7.897 -9.660 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.963 -8.904 -11.084 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.481 -7.887 -11.128 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.203 -6.615 -10.162 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.393 -5.983 -12.525 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.001 -6.337 -11.923 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.207 -7.878 -13.621 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.004 -8.858 -12.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.248 -8.218 -15.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.244 -7.523 -13.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.410 -6.573 -14.649 1.00 0.00 H new ATOM 25 N TRP A 2 4.879 -9.473 -7.161 1.00 0.00 N ATOM 26 CA TRP A 2 4.258 -8.873 -5.944 1.00 0.00 C ATOM 27 C TRP A 2 4.572 -9.721 -4.709 1.00 0.00 C ATOM 28 O TRP A 2 3.687 -10.258 -4.073 1.00 0.00 O ATOM 29 CB TRP A 2 2.753 -8.857 -6.224 1.00 0.00 C ATOM 30 CG TRP A 2 2.241 -10.254 -6.412 1.00 0.00 C ATOM 31 CD1 TRP A 2 2.990 -11.383 -6.356 1.00 0.00 C ATOM 32 CD2 TRP A 2 0.875 -10.686 -6.684 1.00 0.00 C ATOM 33 NE1 TRP A 2 2.170 -12.474 -6.576 1.00 0.00 N ATOM 34 CE2 TRP A 2 0.858 -12.097 -6.784 1.00 0.00 C ATOM 35 CE3 TRP A 2 -0.339 -9.996 -6.854 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -0.320 -12.798 -7.041 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -1.527 -10.699 -7.114 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.517 -12.098 -7.206 1.00 0.00 C ATOM 0 H TRP A 2 5.200 -10.435 -7.055 1.00 0.00 H new ATOM 0 HA TRP A 2 4.641 -7.873 -5.741 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.228 -8.379 -5.397 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.549 -8.265 -7.116 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.053 -11.423 -6.170 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.495 -13.441 -6.584 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.358 -8.918 -6.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.307 -13.876 -7.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.453 -10.159 -7.244 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.434 -12.633 -7.404 1.00 0.00 H new ATOM 49 N LYS A 3 5.825 -9.847 -4.366 1.00 0.00 N ATOM 50 CA LYS A 3 6.192 -10.664 -3.173 1.00 0.00 C ATOM 51 C LYS A 3 5.778 -9.946 -1.887 1.00 0.00 C ATOM 52 O LYS A 3 5.879 -10.484 -0.803 1.00 0.00 O ATOM 53 CB LYS A 3 7.714 -10.808 -3.245 1.00 0.00 C ATOM 54 CG LYS A 3 8.084 -11.817 -4.337 1.00 0.00 C ATOM 55 CD LYS A 3 9.288 -12.647 -3.882 1.00 0.00 C ATOM 56 CE LYS A 3 10.563 -12.098 -4.529 1.00 0.00 C ATOM 57 NZ LYS A 3 11.680 -12.609 -3.683 1.00 0.00 N ATOM 0 H LYS A 3 6.610 -9.421 -4.859 1.00 0.00 H new ATOM 0 HA LYS A 3 5.691 -11.632 -3.166 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.171 -9.842 -3.459 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.104 -11.139 -2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.237 -12.470 -4.545 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.319 -11.295 -5.264 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.376 -12.614 -2.796 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.148 -13.692 -4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.661 -12.440 -5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.554 -11.008 -4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.587 -12.273 -4.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.565 -12.262 -2.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.668 -13.649 -3.683 1.00 0.00 H new ATOM 71 N LEU A 4 5.314 -8.734 -2.000 1.00 0.00 N ATOM 72 CA LEU A 4 4.894 -7.976 -0.783 1.00 0.00 C ATOM 73 C LEU A 4 3.442 -8.303 -0.417 1.00 0.00 C ATOM 74 O LEU A 4 2.916 -7.816 0.564 1.00 0.00 O ATOM 75 CB LEU A 4 5.031 -6.503 -1.167 1.00 0.00 C ATOM 76 CG LEU A 4 6.510 -6.122 -1.201 1.00 0.00 C ATOM 77 CD1 LEU A 4 6.772 -5.210 -2.401 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.876 -5.385 0.090 1.00 0.00 C ATOM 0 H LEU A 4 5.206 -8.233 -2.882 1.00 0.00 H new ATOM 0 HA LEU A 4 5.500 -8.231 0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.576 -6.326 -2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.500 -5.878 -0.449 1.00 0.00 H new ATOM 0 HG LEU A 4 7.117 -7.023 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.827 -4.937 -2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.510 -5.734 -3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.166 -4.308 -2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.931 -5.113 0.067 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.270 -4.483 0.178 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.687 -6.034 0.945 1.00 0.00 H new ATOM 90 N PHE A 5 2.794 -9.118 -1.199 1.00 0.00 N ATOM 91 CA PHE A 5 1.374 -9.472 -0.899 1.00 0.00 C ATOM 92 C PHE A 5 1.292 -10.362 0.342 1.00 0.00 C ATOM 93 O PHE A 5 0.222 -10.694 0.811 1.00 0.00 O ATOM 94 CB PHE A 5 0.892 -10.233 -2.132 1.00 0.00 C ATOM 95 CG PHE A 5 -0.609 -10.106 -2.257 1.00 0.00 C ATOM 96 CD1 PHE A 5 -1.193 -8.844 -2.424 1.00 0.00 C ATOM 97 CD2 PHE A 5 -1.417 -11.249 -2.205 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.583 -8.725 -2.541 1.00 0.00 C ATOM 99 CE2 PHE A 5 -2.807 -11.130 -2.323 1.00 0.00 C ATOM 100 CZ PHE A 5 -3.390 -9.869 -2.490 1.00 0.00 C ATOM 0 H PHE A 5 3.183 -9.556 -2.034 1.00 0.00 H new ATOM 0 HA PHE A 5 0.767 -8.591 -0.693 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.375 -9.839 -3.026 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.172 -11.284 -2.055 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.571 -7.962 -2.463 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.968 -12.222 -2.074 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.033 -7.752 -2.671 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.429 -12.012 -2.285 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.462 -9.778 -2.580 1.00 0.00 H new ATOM 110 N LYS A 6 2.413 -10.760 0.865 1.00 0.00 N ATOM 111 CA LYS A 6 2.402 -11.642 2.070 1.00 0.00 C ATOM 112 C LYS A 6 2.408 -10.813 3.359 1.00 0.00 C ATOM 113 O LYS A 6 2.110 -11.315 4.425 1.00 0.00 O ATOM 114 CB LYS A 6 3.681 -12.472 1.963 1.00 0.00 C ATOM 115 CG LYS A 6 3.499 -13.553 0.895 1.00 0.00 C ATOM 116 CD LYS A 6 3.733 -14.930 1.518 1.00 0.00 C ATOM 117 CE LYS A 6 5.138 -14.987 2.121 1.00 0.00 C ATOM 118 NZ LYS A 6 6.060 -14.839 0.961 1.00 0.00 N ATOM 0 H LYS A 6 3.339 -10.515 0.514 1.00 0.00 H new ATOM 0 HA LYS A 6 1.507 -12.263 2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.524 -11.830 1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.911 -12.931 2.925 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.495 -13.498 0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.198 -13.390 0.074 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.987 -15.123 2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.619 -15.707 0.762 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.288 -14.190 2.849 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.306 -15.930 2.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.971 -15.289 1.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.642 -15.296 0.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.211 -13.829 0.764 1.00 0.00 H new ATOM 132 N LYS A 7 2.746 -9.554 3.281 1.00 0.00 N ATOM 133 CA LYS A 7 2.767 -8.719 4.520 1.00 0.00 C ATOM 134 C LYS A 7 2.280 -7.294 4.228 1.00 0.00 C ATOM 135 O LYS A 7 2.336 -6.428 5.078 1.00 0.00 O ATOM 136 CB LYS A 7 4.231 -8.711 4.970 1.00 0.00 C ATOM 137 CG LYS A 7 5.035 -7.730 4.113 1.00 0.00 C ATOM 138 CD LYS A 7 6.527 -7.902 4.403 1.00 0.00 C ATOM 139 CE LYS A 7 7.302 -7.966 3.086 1.00 0.00 C ATOM 140 NZ LYS A 7 8.740 -7.935 3.478 1.00 0.00 N ATOM 0 H LYS A 7 3.007 -9.070 2.422 1.00 0.00 H new ATOM 0 HA LYS A 7 2.105 -9.117 5.289 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.296 -8.427 6.020 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.652 -9.713 4.884 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.837 -7.907 3.056 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.728 -6.707 4.328 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.888 -7.071 5.009 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.693 -8.812 4.979 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.064 -8.874 2.533 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.051 -7.124 2.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.333 -7.976 2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.940 -7.056 3.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.952 -8.752 4.086 1.00 0.00 H new ATOM 154 N ILE A 8 1.802 -7.042 3.040 1.00 0.00 N ATOM 155 CA ILE A 8 1.316 -5.669 2.713 1.00 0.00 C ATOM 156 C ILE A 8 -0.073 -5.732 2.074 1.00 0.00 C ATOM 157 O ILE A 8 -0.200 -5.963 0.888 1.00 0.00 O ATOM 158 CB ILE A 8 2.333 -5.108 1.719 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.685 -4.940 2.415 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.851 -3.748 1.212 1.00 0.00 C ATOM 161 CD1 ILE A 8 3.590 -3.824 3.456 1.00 0.00 C ATOM 0 H ILE A 8 1.727 -7.723 2.284 1.00 0.00 H new ATOM 0 HA ILE A 8 1.229 -5.046 3.603 1.00 0.00 H new ATOM 0 HB ILE A 8 2.438 -5.794 0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.977 -5.874 2.894 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.456 -4.703 1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.575 -3.347 0.503 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.886 -3.865 0.718 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.748 -3.062 2.053 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.554 -3.705 3.951 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.317 -2.890 2.964 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.831 -4.080 4.196 1.00 0.00 H new ATOM 173 N PRO A 9 -1.073 -5.515 2.885 1.00 0.00 N ATOM 174 CA PRO A 9 -2.470 -5.539 2.395 1.00 0.00 C ATOM 175 C PRO A 9 -2.817 -4.224 1.684 1.00 0.00 C ATOM 176 O PRO A 9 -3.872 -3.660 1.891 1.00 0.00 O ATOM 177 CB PRO A 9 -3.291 -5.693 3.672 1.00 0.00 C ATOM 178 CG PRO A 9 -2.433 -5.136 4.767 1.00 0.00 C ATOM 179 CD PRO A 9 -0.994 -5.238 4.323 1.00 0.00 C ATOM 0 HA PRO A 9 -2.654 -6.333 1.671 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.235 -5.153 3.600 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.536 -6.739 3.858 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.698 -4.098 4.969 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.587 -5.690 5.693 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.451 -4.314 4.520 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.471 -6.034 4.853 1.00 0.00 H new ATOM 187 N LYS A 10 -1.943 -3.733 0.847 1.00 0.00 N ATOM 188 CA LYS A 10 -2.234 -2.459 0.129 1.00 0.00 C ATOM 189 C LYS A 10 -3.614 -2.537 -0.529 1.00 0.00 C ATOM 190 O LYS A 10 -4.288 -1.540 -0.705 1.00 0.00 O ATOM 191 CB LYS A 10 -1.136 -2.342 -0.930 1.00 0.00 C ATOM 192 CG LYS A 10 -1.499 -1.239 -1.928 1.00 0.00 C ATOM 193 CD LYS A 10 -0.220 -0.634 -2.510 1.00 0.00 C ATOM 194 CE LYS A 10 -0.533 0.026 -3.855 1.00 0.00 C ATOM 195 NZ LYS A 10 -0.312 1.482 -3.631 1.00 0.00 N ATOM 0 H LYS A 10 -1.042 -4.158 0.630 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.246 -1.597 0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.181 -2.116 -0.455 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.016 -3.292 -1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.117 -1.647 -2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.087 -0.466 -1.433 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.194 0.101 -1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.535 -1.409 -2.640 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.117 -0.355 -4.642 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.559 -0.175 -4.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.507 2.002 -4.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.949 1.819 -2.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.675 1.643 -3.345 1.00 0.00 H new ATOM 209 N PHE A 11 -4.040 -3.717 -0.888 1.00 0.00 N ATOM 210 CA PHE A 11 -5.378 -3.865 -1.531 1.00 0.00 C ATOM 211 C PHE A 11 -6.477 -3.424 -0.560 1.00 0.00 C ATOM 212 O PHE A 11 -7.528 -2.967 -0.963 1.00 0.00 O ATOM 213 CB PHE A 11 -5.503 -5.357 -1.839 1.00 0.00 C ATOM 214 CG PHE A 11 -6.454 -5.559 -2.994 1.00 0.00 C ATOM 215 CD1 PHE A 11 -7.837 -5.542 -2.776 1.00 0.00 C ATOM 216 CD2 PHE A 11 -5.953 -5.768 -4.285 1.00 0.00 C ATOM 217 CE1 PHE A 11 -8.718 -5.732 -3.848 1.00 0.00 C ATOM 218 CE2 PHE A 11 -6.834 -5.958 -5.356 1.00 0.00 C ATOM 219 CZ PHE A 11 -8.217 -5.940 -5.138 1.00 0.00 C ATOM 0 H PHE A 11 -3.520 -4.586 -0.764 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.479 -3.254 -2.428 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.525 -5.771 -2.084 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.864 -5.891 -0.960 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.225 -5.382 -1.781 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.886 -5.783 -4.454 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.785 -5.718 -3.679 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.447 -6.119 -6.351 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.896 -6.086 -5.965 1.00 0.00 H new ATOM 229 N LEU A 12 -6.239 -3.557 0.717 1.00 0.00 N ATOM 230 CA LEU A 12 -7.270 -3.145 1.713 1.00 0.00 C ATOM 231 C LEU A 12 -7.521 -1.637 1.621 1.00 0.00 C ATOM 232 O LEU A 12 -8.647 -1.183 1.675 1.00 0.00 O ATOM 233 CB LEU A 12 -6.676 -3.510 3.075 1.00 0.00 C ATOM 234 CG LEU A 12 -7.568 -4.546 3.763 1.00 0.00 C ATOM 235 CD1 LEU A 12 -7.626 -5.817 2.914 1.00 0.00 C ATOM 236 CD2 LEU A 12 -6.991 -4.882 5.140 1.00 0.00 C ATOM 0 H LEU A 12 -5.377 -3.932 1.113 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.228 -3.637 1.543 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.669 -3.908 2.949 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.591 -2.619 3.697 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.573 -4.139 3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.262 -6.554 3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.037 -5.580 1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.621 -6.224 2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.626 -5.620 5.630 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.986 -5.288 5.024 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.949 -3.978 5.748 1.00 0.00 H new ATOM 248 N HIS A 13 -6.484 -0.857 1.476 1.00 0.00 N ATOM 249 CA HIS A 13 -6.675 0.619 1.378 1.00 0.00 C ATOM 250 C HIS A 13 -7.718 0.938 0.305 1.00 0.00 C ATOM 251 O HIS A 13 -8.461 1.894 0.413 1.00 0.00 O ATOM 252 CB HIS A 13 -5.307 1.179 0.984 1.00 0.00 C ATOM 253 CG HIS A 13 -4.934 2.297 1.920 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.646 3.485 1.976 1.00 0.00 N ATOM 255 CD2 HIS A 13 -3.926 2.420 2.843 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.062 4.264 2.904 1.00 0.00 C ATOM 257 NE2 HIS A 13 -4.009 3.664 3.464 1.00 0.00 N ATOM 0 H HIS A 13 -5.517 -1.176 1.421 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.031 1.053 2.312 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.555 0.391 1.023 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.333 1.544 -0.043 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.182 1.667 3.056 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.404 5.255 3.165 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -3.397 4.036 4.190 1.00 0.00 H new ATOM 265 N SER A 14 -7.789 0.140 -0.726 1.00 0.00 N ATOM 266 CA SER A 14 -8.793 0.398 -1.796 1.00 0.00 C ATOM 267 C SER A 14 -10.192 0.089 -1.269 1.00 0.00 C ATOM 268 O SER A 14 -11.184 0.600 -1.750 1.00 0.00 O ATOM 269 CB SER A 14 -8.419 -0.552 -2.933 1.00 0.00 C ATOM 270 OG SER A 14 -9.459 -0.560 -3.901 1.00 0.00 O ATOM 0 H SER A 14 -7.197 -0.677 -0.873 1.00 0.00 H new ATOM 0 HA SER A 14 -8.795 1.436 -2.128 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.482 -0.237 -3.392 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.261 -1.558 -2.544 1.00 0.00 H new ATOM 0 HG SER A 14 -9.221 -1.168 -4.632 1.00 0.00 H new ATOM 276 N ALA A 15 -10.268 -0.738 -0.269 1.00 0.00 N ATOM 277 CA ALA A 15 -11.592 -1.087 0.317 1.00 0.00 C ATOM 278 C ALA A 15 -12.137 0.101 1.112 1.00 0.00 C ATOM 279 O ALA A 15 -13.255 0.083 1.588 1.00 0.00 O ATOM 280 CB ALA A 15 -11.316 -2.274 1.242 1.00 0.00 C ATOM 0 H ALA A 15 -9.467 -1.191 0.172 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.334 -1.332 -0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.246 -2.592 1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.903 -3.099 0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.602 -1.978 2.010 1.00 0.00 H new ATOM 286 N LYS A 16 -11.354 1.136 1.256 1.00 0.00 N ATOM 287 CA LYS A 16 -11.825 2.328 2.016 1.00 0.00 C ATOM 288 C LYS A 16 -13.132 2.844 1.414 1.00 0.00 C ATOM 289 O LYS A 16 -13.932 3.469 2.082 1.00 0.00 O ATOM 290 CB LYS A 16 -10.714 3.364 1.853 1.00 0.00 C ATOM 291 CG LYS A 16 -9.630 3.121 2.904 1.00 0.00 C ATOM 292 CD LYS A 16 -10.179 3.466 4.290 1.00 0.00 C ATOM 293 CE LYS A 16 -9.028 3.893 5.202 1.00 0.00 C ATOM 294 NZ LYS A 16 -9.596 4.969 6.061 1.00 0.00 N ATOM 0 H LYS A 16 -10.409 1.207 0.880 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.020 2.104 3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.286 3.299 0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.121 4.369 1.961 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.309 2.080 2.877 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.753 3.731 2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.913 4.268 4.213 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.693 2.604 4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.669 3.057 5.802 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.180 4.257 4.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.864 5.314 6.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.923 5.754 5.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.397 4.592 6.606 1.00 0.00 H new ATOM 308 N LYS A 17 -13.358 2.582 0.156 1.00 0.00 N ATOM 309 CA LYS A 17 -14.615 3.054 -0.488 1.00 0.00 C ATOM 310 C LYS A 17 -15.823 2.591 0.330 1.00 0.00 C ATOM 311 O LYS A 17 -16.872 3.205 0.313 1.00 0.00 O ATOM 312 CB LYS A 17 -14.620 2.399 -1.869 1.00 0.00 C ATOM 313 CG LYS A 17 -15.097 3.410 -2.913 1.00 0.00 C ATOM 314 CD LYS A 17 -16.604 3.249 -3.130 1.00 0.00 C ATOM 315 CE LYS A 17 -17.055 4.165 -4.271 1.00 0.00 C ATOM 316 NZ LYS A 17 -17.019 5.547 -3.707 1.00 0.00 N ATOM 0 H LYS A 17 -12.727 2.062 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.669 4.141 -0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.619 2.047 -2.119 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -15.274 1.527 -1.867 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -14.873 4.424 -2.581 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -14.565 3.257 -3.852 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -16.839 2.212 -3.367 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -17.143 3.497 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.393 4.075 -5.132 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -18.058 3.905 -4.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -17.944 6.002 -3.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -16.803 5.502 -2.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -16.285 6.101 -4.192 1.00 0.00 H new ATOM 330 N PHE A 18 -15.679 1.510 1.050 1.00 0.00 N ATOM 331 CA PHE A 18 -16.814 1.003 1.874 1.00 0.00 C ATOM 332 C PHE A 18 -17.329 2.106 2.800 1.00 0.00 C ATOM 333 O PHE A 18 -18.520 2.256 2.990 1.00 0.00 O ATOM 334 CB PHE A 18 -16.221 -0.149 2.689 1.00 0.00 C ATOM 335 CG PHE A 18 -17.262 -0.682 3.644 1.00 0.00 C ATOM 336 CD1 PHE A 18 -17.415 -0.101 4.907 1.00 0.00 C ATOM 337 CD2 PHE A 18 -18.071 -1.761 3.267 1.00 0.00 C ATOM 338 CE1 PHE A 18 -18.375 -0.597 5.795 1.00 0.00 C ATOM 339 CE2 PHE A 18 -19.033 -2.257 4.154 1.00 0.00 C ATOM 340 CZ PHE A 18 -19.185 -1.676 5.418 1.00 0.00 C ATOM 0 H PHE A 18 -14.824 0.956 1.103 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.659 0.682 1.265 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -15.883 -0.943 2.023 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -15.348 0.196 3.243 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -16.791 0.732 5.197 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -17.953 -2.210 2.292 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.492 -0.149 6.771 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -19.658 -3.088 3.863 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.927 -2.059 6.103 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.474 2.893 3.392 1.00 0.00 N TER 353 NH2 A 19