USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 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+ -143:sc= -0.0524 (180deg=-0.868) 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -1.81! C(o=-1.8!,f=-4.2!) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.199 2.908 -4.573 1.00 0.00 N ATOM 2 CA LYS A 1 -15.372 1.752 -4.114 1.00 0.00 C ATOM 3 C LYS A 1 -14.368 2.205 -3.050 1.00 0.00 C ATOM 4 O LYS A 1 -14.236 3.379 -2.767 1.00 0.00 O ATOM 5 CB LYS A 1 -14.638 1.260 -5.363 1.00 0.00 C ATOM 6 CG LYS A 1 -15.658 0.815 -6.413 1.00 0.00 C ATOM 7 CD LYS A 1 -15.499 1.667 -7.674 1.00 0.00 C ATOM 8 CE LYS A 1 -14.731 0.875 -8.736 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.308 1.890 -9.741 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.174 2.590 -4.748 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.202 3.645 -3.840 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.798 3.295 -5.451 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.981 0.968 -3.665 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.010 2.055 -5.765 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.978 0.431 -5.107 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.513 -0.238 -6.653 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.669 0.916 -6.019 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.478 1.954 -8.057 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.967 2.589 -7.438 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.870 0.365 -8.303 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.360 0.109 -9.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.775 1.423 -10.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.149 2.354 -10.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.705 2.602 -9.282 1.00 0.00 H new ATOM 25 N TRP A 2 -13.657 1.283 -2.460 1.00 0.00 N ATOM 26 CA TRP A 2 -12.662 1.664 -1.417 1.00 0.00 C ATOM 27 C TRP A 2 -11.422 0.773 -1.521 1.00 0.00 C ATOM 28 O TRP A 2 -11.438 -0.251 -2.171 1.00 0.00 O ATOM 29 CB TRP A 2 -13.374 1.440 -0.083 1.00 0.00 C ATOM 30 CG TRP A 2 -13.950 0.061 -0.048 1.00 0.00 C ATOM 31 CD1 TRP A 2 -13.229 -1.084 -0.082 1.00 0.00 C ATOM 32 CD2 TRP A 2 -15.349 -0.338 0.029 1.00 0.00 C ATOM 33 NE1 TRP A 2 -14.097 -2.160 -0.028 1.00 0.00 N ATOM 34 CE2 TRP A 2 -15.415 -1.751 0.040 1.00 0.00 C ATOM 35 CE3 TRP A 2 -16.556 0.383 0.091 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -16.634 -2.425 0.111 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -17.785 -0.293 0.162 1.00 0.00 C ATOM 38 CH2 TRP A 2 -17.824 -1.694 0.172 1.00 0.00 C ATOM 0 H TRP A 2 -13.722 0.284 -2.655 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.324 2.694 -1.527 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.674 1.574 0.742 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.165 2.179 0.047 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -12.153 -1.147 -0.142 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -13.800 -3.136 -0.037 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.537 1.463 0.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -16.658 -3.505 0.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.705 0.270 0.209 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -18.772 -2.208 0.227 1.00 0.00 H new ATOM 49 N LYS A 3 -10.347 1.157 -0.888 1.00 0.00 N ATOM 50 CA LYS A 3 -9.106 0.331 -0.957 1.00 0.00 C ATOM 51 C LYS A 3 -8.120 0.760 0.132 1.00 0.00 C ATOM 52 O LYS A 3 -7.059 1.281 -0.150 1.00 0.00 O ATOM 53 CB LYS A 3 -8.522 0.615 -2.339 1.00 0.00 C ATOM 54 CG LYS A 3 -8.754 -0.586 -3.256 1.00 0.00 C ATOM 55 CD LYS A 3 -7.631 -1.604 -3.056 1.00 0.00 C ATOM 56 CE LYS A 3 -8.153 -3.006 -3.381 1.00 0.00 C ATOM 57 NZ LYS A 3 -8.606 -3.564 -2.076 1.00 0.00 N ATOM 0 H LYS A 3 -10.274 2.005 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 3 -9.309 -0.729 -0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.987 1.504 -2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.455 0.821 -2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.718 -1.044 -3.036 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.785 -0.262 -4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.785 -1.360 -3.699 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.270 -1.567 -2.028 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.973 -2.965 -4.098 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.372 -3.624 -3.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.977 -4.525 -2.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.803 -3.598 -1.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.354 -2.959 -1.681 1.00 0.00 H new ATOM 71 N LEU A 4 -8.459 0.551 1.374 1.00 0.00 N ATOM 72 CA LEU A 4 -7.534 0.958 2.472 1.00 0.00 C ATOM 73 C LEU A 4 -6.254 0.132 2.425 1.00 0.00 C ATOM 74 O LEU A 4 -5.219 0.541 2.913 1.00 0.00 O ATOM 75 CB LEU A 4 -8.298 0.702 3.771 1.00 0.00 C ATOM 76 CG LEU A 4 -8.738 -0.760 3.827 1.00 0.00 C ATOM 77 CD1 LEU A 4 -7.734 -1.561 4.658 1.00 0.00 C ATOM 78 CD2 LEU A 4 -10.122 -0.850 4.474 1.00 0.00 C ATOM 0 H LEU A 4 -9.332 0.118 1.677 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.236 2.003 2.384 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.666 0.935 4.628 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.168 1.357 3.828 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.781 -1.167 2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.046 -2.605 4.699 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.747 -1.495 4.199 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.692 -1.155 5.669 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.437 -1.893 4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.078 -0.444 5.485 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.837 -0.277 3.884 1.00 0.00 H new ATOM 90 N PHE A 5 -6.310 -1.016 1.827 1.00 0.00 N ATOM 91 CA PHE A 5 -5.086 -1.857 1.730 1.00 0.00 C ATOM 92 C PHE A 5 -4.097 -1.202 0.769 1.00 0.00 C ATOM 93 O PHE A 5 -2.966 -1.624 0.639 1.00 0.00 O ATOM 94 CB PHE A 5 -5.564 -3.201 1.184 1.00 0.00 C ATOM 95 CG PHE A 5 -4.592 -4.283 1.589 1.00 0.00 C ATOM 96 CD1 PHE A 5 -3.342 -4.372 0.964 1.00 0.00 C ATOM 97 CD2 PHE A 5 -4.940 -5.194 2.591 1.00 0.00 C ATOM 98 CE1 PHE A 5 -2.440 -5.373 1.343 1.00 0.00 C ATOM 99 CE2 PHE A 5 -4.040 -6.197 2.969 1.00 0.00 C ATOM 100 CZ PHE A 5 -2.789 -6.287 2.346 1.00 0.00 C ATOM 0 H PHE A 5 -7.147 -1.412 1.400 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.579 -1.976 2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.559 -3.429 1.568 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.644 -3.157 0.098 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.074 -3.668 0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.904 -5.124 3.073 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.475 -5.441 0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.310 -6.902 3.741 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.094 -7.060 2.638 1.00 0.00 H new ATOM 110 N LYS A 6 -4.515 -0.161 0.106 1.00 0.00 N ATOM 111 CA LYS A 6 -3.601 0.540 -0.837 1.00 0.00 C ATOM 112 C LYS A 6 -3.259 1.919 -0.284 1.00 0.00 C ATOM 113 O LYS A 6 -2.321 2.561 -0.712 1.00 0.00 O ATOM 114 CB LYS A 6 -4.380 0.655 -2.149 1.00 0.00 C ATOM 115 CG LYS A 6 -4.077 -0.558 -3.032 1.00 0.00 C ATOM 116 CD LYS A 6 -3.290 -0.109 -4.265 1.00 0.00 C ATOM 117 CE LYS A 6 -1.842 -0.594 -4.152 1.00 0.00 C ATOM 118 NZ LYS A 6 -1.535 -1.205 -5.476 1.00 0.00 N ATOM 0 H LYS A 6 -5.452 0.235 0.177 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.661 0.008 -0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.449 0.712 -1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.105 1.573 -2.668 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.504 -1.296 -2.470 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.006 -1.041 -3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.749 -0.510 -5.168 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.315 0.977 -4.350 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.165 0.232 -3.932 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.731 -1.320 -3.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.558 -1.561 -5.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.190 -1.992 -5.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.642 -0.489 -6.222 1.00 0.00 H new ATOM 132 N LYS A 7 -4.009 2.370 0.679 1.00 0.00 N ATOM 133 CA LYS A 7 -3.726 3.701 1.283 1.00 0.00 C ATOM 134 C LYS A 7 -2.360 3.660 1.952 1.00 0.00 C ATOM 135 O LYS A 7 -1.609 4.613 1.934 1.00 0.00 O ATOM 136 CB LYS A 7 -4.833 3.917 2.317 1.00 0.00 C ATOM 137 CG LYS A 7 -4.414 5.010 3.302 1.00 0.00 C ATOM 138 CD LYS A 7 -5.608 5.923 3.590 1.00 0.00 C ATOM 139 CE LYS A 7 -6.562 5.225 4.562 1.00 0.00 C ATOM 140 NZ LYS A 7 -7.826 6.006 4.483 1.00 0.00 N ATOM 0 H LYS A 7 -4.807 1.874 1.075 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.710 4.507 0.549 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.760 4.200 1.818 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.030 2.988 2.852 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.054 4.561 4.228 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.590 5.591 2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.264 6.866 4.015 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.128 6.163 2.663 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.722 4.184 4.280 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.162 5.223 5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.532 5.589 5.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.644 6.991 4.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.187 5.985 3.508 1.00 0.00 H new ATOM 154 N ILE A 8 -2.038 2.543 2.527 1.00 0.00 N ATOM 155 CA ILE A 8 -0.718 2.389 3.198 1.00 0.00 C ATOM 156 C ILE A 8 0.403 2.643 2.186 1.00 0.00 C ATOM 157 O ILE A 8 0.638 1.835 1.310 1.00 0.00 O ATOM 158 CB ILE A 8 -0.692 0.933 3.677 1.00 0.00 C ATOM 159 CG1 ILE A 8 -1.751 0.732 4.763 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.688 0.606 4.250 1.00 0.00 C ATOM 161 CD1 ILE A 8 -2.815 -0.246 4.262 1.00 0.00 C ATOM 0 H ILE A 8 -2.637 1.718 2.563 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.576 3.090 4.021 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.903 0.274 2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.287 0.348 5.672 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.211 1.687 5.019 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.705 -0.429 4.590 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.445 0.747 3.478 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.899 1.267 5.090 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.570 -0.390 5.035 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.286 0.157 3.365 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.348 -1.203 4.028 1.00 0.00 H new ATOM 173 N PRO A 9 1.058 3.765 2.334 1.00 0.00 N ATOM 174 CA PRO A 9 2.152 4.123 1.409 1.00 0.00 C ATOM 175 C PRO A 9 3.437 3.402 1.817 1.00 0.00 C ATOM 176 O PRO A 9 4.219 2.984 0.986 1.00 0.00 O ATOM 177 CB PRO A 9 2.294 5.629 1.586 1.00 0.00 C ATOM 178 CG PRO A 9 1.767 5.923 2.958 1.00 0.00 C ATOM 179 CD PRO A 9 0.847 4.791 3.360 1.00 0.00 C ATOM 0 HA PRO A 9 1.954 3.841 0.375 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.335 5.939 1.491 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.730 6.168 0.825 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.588 6.017 3.669 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.229 6.871 2.964 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.091 4.415 4.354 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.193 5.116 3.389 1.00 0.00 H new ATOM 187 N LYS A 10 3.658 3.253 3.091 1.00 0.00 N ATOM 188 CA LYS A 10 4.889 2.559 3.556 1.00 0.00 C ATOM 189 C LYS A 10 4.970 1.162 2.945 1.00 0.00 C ATOM 190 O LYS A 10 6.026 0.565 2.866 1.00 0.00 O ATOM 191 CB LYS A 10 4.752 2.487 5.077 1.00 0.00 C ATOM 192 CG LYS A 10 3.350 1.994 5.452 1.00 0.00 C ATOM 193 CD LYS A 10 3.447 0.599 6.070 1.00 0.00 C ATOM 194 CE LYS A 10 2.827 0.614 7.468 1.00 0.00 C ATOM 195 NZ LYS A 10 3.478 -0.517 8.186 1.00 0.00 N ATOM 0 H LYS A 10 3.039 3.582 3.832 1.00 0.00 H new ATOM 0 HA LYS A 10 5.799 3.081 3.259 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.505 1.814 5.487 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.930 3.470 5.514 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.887 2.684 6.157 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.714 1.968 4.567 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.931 -0.126 5.440 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.490 0.287 6.127 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.013 1.562 7.973 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.746 0.484 7.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.105 -0.574 9.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.278 -1.407 7.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.506 -0.362 8.219 1.00 0.00 H new ATOM 209 N PHE A 11 3.866 0.642 2.502 1.00 0.00 N ATOM 210 CA PHE A 11 3.880 -0.714 1.884 1.00 0.00 C ATOM 211 C PHE A 11 4.556 -0.652 0.524 1.00 0.00 C ATOM 212 O PHE A 11 5.482 -1.385 0.237 1.00 0.00 O ATOM 213 CB PHE A 11 2.415 -1.113 1.733 1.00 0.00 C ATOM 214 CG PHE A 11 2.335 -2.589 1.425 1.00 0.00 C ATOM 215 CD1 PHE A 11 2.885 -3.520 2.315 1.00 0.00 C ATOM 216 CD2 PHE A 11 1.718 -3.027 0.248 1.00 0.00 C ATOM 217 CE1 PHE A 11 2.819 -4.888 2.027 1.00 0.00 C ATOM 218 CE2 PHE A 11 1.651 -4.396 -0.040 1.00 0.00 C ATOM 219 CZ PHE A 11 2.202 -5.326 0.849 1.00 0.00 C ATOM 0 H PHE A 11 2.952 1.094 2.539 1.00 0.00 H new ATOM 0 HA PHE A 11 4.429 -1.435 2.490 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.868 -0.890 2.649 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.948 -0.536 0.934 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.360 -3.182 3.224 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.293 -2.309 -0.438 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.244 -5.606 2.713 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.174 -4.734 -0.948 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.151 -6.382 0.626 1.00 0.00 H new ATOM 229 N LEU A 12 4.107 0.232 -0.308 1.00 0.00 N ATOM 230 CA LEU A 12 4.728 0.368 -1.652 1.00 0.00 C ATOM 231 C LEU A 12 6.147 0.905 -1.489 1.00 0.00 C ATOM 232 O LEU A 12 6.967 0.819 -2.382 1.00 0.00 O ATOM 233 CB LEU A 12 3.850 1.364 -2.411 1.00 0.00 C ATOM 234 CG LEU A 12 3.314 0.711 -3.687 1.00 0.00 C ATOM 235 CD1 LEU A 12 2.040 -0.074 -3.369 1.00 0.00 C ATOM 236 CD2 LEU A 12 2.995 1.797 -4.717 1.00 0.00 C ATOM 0 H LEU A 12 3.334 0.871 -0.119 1.00 0.00 H new ATOM 0 HA LEU A 12 4.792 -0.580 -2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.022 1.687 -1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.426 2.255 -2.661 1.00 0.00 H new ATOM 0 HG LEU A 12 4.066 0.032 -4.088 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.661 -0.537 -4.280 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.263 -0.847 -2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.287 0.603 -2.966 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.613 1.334 -5.627 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.243 2.474 -4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.901 2.357 -4.948 1.00 0.00 H new ATOM 248 N HIS A 13 6.440 1.445 -0.340 1.00 0.00 N ATOM 249 CA HIS A 13 7.807 1.979 -0.090 1.00 0.00 C ATOM 250 C HIS A 13 8.777 0.804 0.038 1.00 0.00 C ATOM 251 O HIS A 13 9.953 0.912 -0.250 1.00 0.00 O ATOM 252 CB HIS A 13 7.678 2.785 1.215 1.00 0.00 C ATOM 253 CG HIS A 13 8.895 2.601 2.086 1.00 0.00 C ATOM 254 ND1 HIS A 13 9.196 1.387 2.682 1.00 0.00 N ATOM 255 CD2 HIS A 13 9.885 3.467 2.478 1.00 0.00 C ATOM 256 CE1 HIS A 13 10.324 1.554 3.395 1.00 0.00 C ATOM 257 NE2 HIS A 13 10.787 2.804 3.305 1.00 0.00 N ATOM 0 H HIS A 13 5.789 1.540 0.440 1.00 0.00 H new ATOM 0 HA HIS A 13 8.192 2.611 -0.890 1.00 0.00 H new ATOM 0 HB2 HIS A 13 7.549 3.842 0.983 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.787 2.467 1.757 1.00 0.00 H new ATOM 0 HD2 HIS A 13 9.954 4.505 2.189 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.798 0.773 3.970 1.00 0.00 H new ATOM 0 HE2 HIS A 13 11.622 3.189 3.747 1.00 0.00 H new ATOM 265 N SER A 14 8.274 -0.324 0.443 1.00 0.00 N ATOM 266 CA SER A 14 9.140 -1.531 0.565 1.00 0.00 C ATOM 267 C SER A 14 9.196 -2.236 -0.786 1.00 0.00 C ATOM 268 O SER A 14 10.151 -2.909 -1.117 1.00 0.00 O ATOM 269 CB SER A 14 8.474 -2.413 1.623 1.00 0.00 C ATOM 270 OG SER A 14 8.023 -3.621 1.022 1.00 0.00 O ATOM 0 H SER A 14 7.296 -0.466 0.697 1.00 0.00 H new ATOM 0 HA SER A 14 10.163 -1.292 0.854 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.180 -2.635 2.423 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.635 -1.885 2.076 1.00 0.00 H new ATOM 0 HG SER A 14 7.598 -4.186 1.701 1.00 0.00 H new ATOM 276 N ALA A 15 8.174 -2.064 -1.572 1.00 0.00 N ATOM 277 CA ALA A 15 8.147 -2.698 -2.920 1.00 0.00 C ATOM 278 C ALA A 15 9.382 -2.271 -3.700 1.00 0.00 C ATOM 279 O ALA A 15 10.080 -3.073 -4.286 1.00 0.00 O ATOM 280 CB ALA A 15 6.875 -2.170 -3.585 1.00 0.00 C ATOM 0 H ALA A 15 7.351 -1.509 -1.339 1.00 0.00 H new ATOM 0 HA ALA A 15 8.149 -3.787 -2.876 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.785 -2.593 -4.585 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.008 -2.456 -2.990 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.925 -1.083 -3.654 1.00 0.00 H new ATOM 286 N LYS A 16 9.656 -1.007 -3.689 1.00 0.00 N ATOM 287 CA LYS A 16 10.855 -0.489 -4.405 1.00 0.00 C ATOM 288 C LYS A 16 12.106 -0.772 -3.580 1.00 0.00 C ATOM 289 O LYS A 16 13.205 -0.845 -4.094 1.00 0.00 O ATOM 290 CB LYS A 16 10.625 1.016 -4.559 1.00 0.00 C ATOM 291 CG LYS A 16 10.486 1.680 -3.184 1.00 0.00 C ATOM 292 CD LYS A 16 10.100 3.147 -3.374 1.00 0.00 C ATOM 293 CE LYS A 16 8.671 3.233 -3.918 1.00 0.00 C ATOM 294 NZ LYS A 16 8.493 4.659 -4.305 1.00 0.00 N ATOM 0 H LYS A 16 9.099 -0.298 -3.212 1.00 0.00 H new ATOM 0 HA LYS A 16 10.997 -0.964 -5.376 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.457 1.463 -5.103 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.726 1.194 -5.148 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.729 1.165 -2.593 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.424 1.606 -2.634 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.172 3.679 -2.425 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.793 3.630 -4.063 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.534 2.572 -4.773 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.943 2.935 -3.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.536 4.798 -4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.623 5.264 -3.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.195 4.913 -5.029 1.00 0.00 H new ATOM 308 N LYS A 17 11.937 -0.953 -2.305 1.00 0.00 N ATOM 309 CA LYS A 17 13.105 -1.259 -1.431 1.00 0.00 C ATOM 310 C LYS A 17 13.372 -2.765 -1.446 1.00 0.00 C ATOM 311 O LYS A 17 14.189 -3.271 -0.703 1.00 0.00 O ATOM 312 CB LYS A 17 12.700 -0.803 -0.027 1.00 0.00 C ATOM 313 CG LYS A 17 13.918 -0.885 0.898 1.00 0.00 C ATOM 314 CD LYS A 17 13.535 -0.419 2.304 1.00 0.00 C ATOM 315 CE LYS A 17 13.736 1.094 2.417 1.00 0.00 C ATOM 316 NZ LYS A 17 13.965 1.341 3.867 1.00 0.00 N ATOM 0 H LYS A 17 11.038 -0.903 -1.825 1.00 0.00 H new ATOM 0 HA LYS A 17 14.014 -0.758 -1.765 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.320 0.218 -0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 17 11.895 -1.431 0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.291 -1.909 0.933 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.725 -0.265 0.507 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.496 -0.674 2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.145 -0.933 3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.586 1.426 1.820 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.862 1.637 2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.112 2.358 4.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.137 1.021 4.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.807 0.816 4.180 1.00 0.00 H new ATOM 330 N PHE A 18 12.682 -3.483 -2.291 1.00 0.00 N ATOM 331 CA PHE A 18 12.885 -4.957 -2.363 1.00 0.00 C ATOM 332 C PHE A 18 13.321 -5.353 -3.776 1.00 0.00 C ATOM 333 O PHE A 18 12.666 -6.138 -4.432 1.00 0.00 O ATOM 334 CB PHE A 18 11.515 -5.557 -2.036 1.00 0.00 C ATOM 335 CG PHE A 18 11.600 -6.373 -0.765 1.00 0.00 C ATOM 336 CD1 PHE A 18 11.982 -5.762 0.435 1.00 0.00 C ATOM 337 CD2 PHE A 18 11.292 -7.740 -0.785 1.00 0.00 C ATOM 338 CE1 PHE A 18 12.056 -6.515 1.614 1.00 0.00 C ATOM 339 CE2 PHE A 18 11.365 -8.492 0.395 1.00 0.00 C ATOM 340 CZ PHE A 18 11.748 -7.880 1.593 1.00 0.00 C ATOM 0 H PHE A 18 11.985 -3.110 -2.936 1.00 0.00 H new ATOM 0 HA PHE A 18 13.658 -5.308 -1.679 1.00 0.00 H new ATOM 0 HB2 PHE A 18 10.779 -4.762 -1.919 1.00 0.00 H new ATOM 0 HB3 PHE A 18 11.178 -6.186 -2.860 1.00 0.00 H new ATOM 0 HD1 PHE A 18 12.220 -4.709 0.452 1.00 0.00 H new ATOM 0 HD2 PHE A 18 10.998 -8.214 -1.710 1.00 0.00 H new ATOM 0 HE1 PHE A 18 12.351 -6.042 2.539 1.00 0.00 H new ATOM 0 HE2 PHE A 18 11.125 -9.545 0.380 1.00 0.00 H new ATOM 0 HZ PHE A 18 11.806 -8.461 2.502 1.00 0.00 H new HETATM 350 N NH2 A 19 14.409 -4.834 -4.278 1.00 0.00 N TER 353 NH2 A 19