USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ -153:sc= -1.06 (180deg=-2.57!) 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+ 164:sc= -0.758 (180deg=-1.57) 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=-0.053) USER MOD Single : A 14 SER OG : rot 90:sc= 1.03 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 -14.535 4.662 2.550 1.00 0.00 N ATOM 2 CA LYS A 1 -13.205 4.194 3.040 1.00 0.00 C ATOM 3 C LYS A 1 -13.334 2.801 3.661 1.00 0.00 C ATOM 4 O LYS A 1 -14.127 2.586 4.556 1.00 0.00 O ATOM 5 CB LYS A 1 -12.795 5.213 4.103 1.00 0.00 C ATOM 6 CG LYS A 1 -12.137 6.419 3.432 1.00 0.00 C ATOM 7 CD LYS A 1 -13.219 7.368 2.912 1.00 0.00 C ATOM 8 CE LYS A 1 -13.011 8.763 3.512 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.035 8.876 4.589 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.400 5.333 1.767 1.00 0.00 H new ATOM 0 H2 LYS A 1 -15.089 3.847 2.217 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.044 5.133 3.325 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.471 4.121 2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.669 5.532 4.671 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.104 4.756 4.811 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.494 6.938 4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.502 6.089 2.610 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.179 7.419 1.824 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.206 6.990 3.178 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.003 8.874 3.912 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.143 9.540 2.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.955 9.806 5.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.985 8.773 4.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.881 8.128 5.295 1.00 0.00 H new ATOM 25 N TRP A 2 -12.565 1.850 3.197 1.00 0.00 N ATOM 26 CA TRP A 2 -12.661 0.477 3.776 1.00 0.00 C ATOM 27 C TRP A 2 -11.329 -0.270 3.647 1.00 0.00 C ATOM 28 O TRP A 2 -10.883 -0.916 4.574 1.00 0.00 O ATOM 29 CB TRP A 2 -13.745 -0.227 2.960 1.00 0.00 C ATOM 30 CG TRP A 2 -14.863 -0.633 3.866 1.00 0.00 C ATOM 31 CD1 TRP A 2 -14.963 -1.831 4.488 1.00 0.00 C ATOM 32 CD2 TRP A 2 -16.039 0.133 4.264 1.00 0.00 C ATOM 33 NE1 TRP A 2 -16.123 -1.849 5.242 1.00 0.00 N ATOM 34 CE2 TRP A 2 -16.821 -0.662 5.136 1.00 0.00 C ATOM 35 CE3 TRP A 2 -16.498 1.426 3.957 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -18.015 -0.191 5.683 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -17.700 1.903 4.506 1.00 0.00 C ATOM 38 CH2 TRP A 2 -18.457 1.095 5.367 1.00 0.00 C ATOM 0 H TRP A 2 -11.881 1.963 2.449 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.898 0.507 4.839 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.117 0.437 2.180 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.330 -1.103 2.462 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.253 -2.641 4.409 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.426 -2.642 5.807 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.923 2.056 3.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.593 -0.817 6.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.043 2.898 4.264 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.381 1.467 5.785 1.00 0.00 H new ATOM 49 N LYS A 3 -10.696 -0.212 2.504 1.00 0.00 N ATOM 50 CA LYS A 3 -9.407 -0.949 2.341 1.00 0.00 C ATOM 51 C LYS A 3 -8.391 -0.135 1.528 1.00 0.00 C ATOM 52 O LYS A 3 -7.809 -0.626 0.576 1.00 0.00 O ATOM 53 CB LYS A 3 -9.788 -2.223 1.589 1.00 0.00 C ATOM 54 CG LYS A 3 -10.322 -3.266 2.576 1.00 0.00 C ATOM 55 CD LYS A 3 -10.328 -4.643 1.908 1.00 0.00 C ATOM 56 CE LYS A 3 -10.671 -5.718 2.943 1.00 0.00 C ATOM 57 NZ LYS A 3 -11.695 -6.578 2.284 1.00 0.00 N ATOM 0 H LYS A 3 -11.011 0.308 1.685 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.933 -1.149 3.302 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.544 -2.000 0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.920 -2.619 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.701 -3.287 3.471 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.330 -2.999 2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.055 -4.661 1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.353 -4.848 1.466 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.789 -6.296 3.218 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.060 -5.274 3.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.980 -7.339 2.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.526 -6.003 2.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.295 -6.993 1.419 1.00 0.00 H new ATOM 71 N LEU A 4 -8.154 1.096 1.896 1.00 0.00 N ATOM 72 CA LEU A 4 -7.159 1.906 1.136 1.00 0.00 C ATOM 73 C LEU A 4 -5.768 1.310 1.325 1.00 0.00 C ATOM 74 O LEU A 4 -4.841 1.612 0.601 1.00 0.00 O ATOM 75 CB LEU A 4 -7.231 3.315 1.729 1.00 0.00 C ATOM 76 CG LEU A 4 -8.297 4.129 0.994 1.00 0.00 C ATOM 77 CD1 LEU A 4 -9.483 4.382 1.927 1.00 0.00 C ATOM 78 CD2 LEU A 4 -7.702 5.469 0.554 1.00 0.00 C ATOM 0 H LEU A 4 -8.600 1.571 2.680 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.366 1.920 0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.469 3.261 2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.262 3.806 1.644 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.636 3.575 0.119 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.242 4.962 1.402 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.908 3.429 2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.145 4.935 2.803 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.461 6.050 0.030 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.363 6.022 1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.858 5.291 -0.112 1.00 0.00 H new ATOM 90 N PHE A 5 -5.629 0.448 2.285 1.00 0.00 N ATOM 91 CA PHE A 5 -4.313 -0.199 2.526 1.00 0.00 C ATOM 92 C PHE A 5 -4.111 -1.329 1.518 1.00 0.00 C ATOM 93 O PHE A 5 -3.064 -1.943 1.455 1.00 0.00 O ATOM 94 CB PHE A 5 -4.410 -0.755 3.942 1.00 0.00 C ATOM 95 CG PHE A 5 -3.043 -0.762 4.581 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.558 0.393 5.206 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.258 -1.921 4.551 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.290 0.390 5.800 1.00 0.00 C ATOM 99 CE2 PHE A 5 -0.989 -1.925 5.145 1.00 0.00 C ATOM 100 CZ PHE A 5 -0.506 -0.769 5.769 1.00 0.00 C ATOM 0 H PHE A 5 -6.375 0.160 2.919 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.474 0.488 2.416 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.096 -0.149 4.535 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.816 -1.766 3.919 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.163 1.288 5.230 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.631 -2.813 4.069 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.917 1.282 6.282 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.384 -2.819 5.121 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.472 -0.771 6.227 1.00 0.00 H new ATOM 110 N LYS A 6 -5.111 -1.601 0.727 1.00 0.00 N ATOM 111 CA LYS A 6 -4.985 -2.686 -0.286 1.00 0.00 C ATOM 112 C LYS A 6 -4.788 -2.081 -1.672 1.00 0.00 C ATOM 113 O LYS A 6 -4.311 -2.727 -2.584 1.00 0.00 O ATOM 114 CB LYS A 6 -6.301 -3.463 -0.223 1.00 0.00 C ATOM 115 CG LYS A 6 -6.023 -4.949 -0.458 1.00 0.00 C ATOM 116 CD LYS A 6 -7.279 -5.628 -1.009 1.00 0.00 C ATOM 117 CE LYS A 6 -7.618 -5.044 -2.383 1.00 0.00 C ATOM 118 NZ LYS A 6 -8.681 -5.935 -2.928 1.00 0.00 N ATOM 0 H LYS A 6 -6.010 -1.119 0.738 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.130 -3.333 -0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.775 -3.319 0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.995 -3.088 -0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.197 -5.068 -1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.721 -5.424 0.475 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.118 -6.703 -1.089 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.114 -5.481 -0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.969 -4.016 -2.299 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.743 -5.030 -3.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.967 -5.599 -3.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.316 -6.906 -3.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.504 -5.923 -2.292 1.00 0.00 H new ATOM 132 N LYS A 7 -5.144 -0.842 -1.830 1.00 0.00 N ATOM 133 CA LYS A 7 -4.972 -0.182 -3.158 1.00 0.00 C ATOM 134 C LYS A 7 -3.756 0.749 -3.133 1.00 0.00 C ATOM 135 O LYS A 7 -3.554 1.544 -4.028 1.00 0.00 O ATOM 136 CB LYS A 7 -6.257 0.614 -3.385 1.00 0.00 C ATOM 137 CG LYS A 7 -6.558 1.474 -2.155 1.00 0.00 C ATOM 138 CD LYS A 7 -7.520 2.600 -2.542 1.00 0.00 C ATOM 139 CE LYS A 7 -6.731 3.889 -2.787 1.00 0.00 C ATOM 140 NZ LYS A 7 -5.981 3.645 -4.050 1.00 0.00 N ATOM 0 H LYS A 7 -5.547 -0.254 -1.101 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.801 -0.905 -3.956 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.153 1.247 -4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.087 -0.065 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.997 0.861 -1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.634 1.892 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.075 2.325 -3.439 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.252 2.755 -1.749 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.396 4.747 -2.882 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.054 4.101 -1.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.637 4.550 -4.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.172 3.020 -3.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.609 3.194 -4.745 1.00 0.00 H new ATOM 154 N ILE A 8 -2.945 0.653 -2.115 1.00 0.00 N ATOM 155 CA ILE A 8 -1.741 1.532 -2.036 1.00 0.00 C ATOM 156 C ILE A 8 -0.464 0.696 -2.219 1.00 0.00 C ATOM 157 O ILE A 8 -0.108 -0.096 -1.370 1.00 0.00 O ATOM 158 CB ILE A 8 -1.804 2.158 -0.639 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.824 3.330 -0.564 1.00 0.00 C ATOM 160 CG2 ILE A 8 -1.436 1.116 0.419 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.263 4.293 0.541 1.00 0.00 C ATOM 0 H ILE A 8 -3.063 0.006 -1.336 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.723 2.294 -2.815 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.817 2.513 -0.451 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.183 2.964 -0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.789 3.850 -1.521 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.483 1.570 1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.137 0.283 0.368 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.425 0.752 0.235 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.565 5.128 0.594 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.262 4.669 0.320 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.276 3.769 1.497 1.00 0.00 H new ATOM 173 N PRO A 9 0.175 0.893 -3.343 1.00 0.00 N ATOM 174 CA PRO A 9 1.414 0.141 -3.662 1.00 0.00 C ATOM 175 C PRO A 9 2.646 0.762 -2.987 1.00 0.00 C ATOM 176 O PRO A 9 3.667 0.120 -2.841 1.00 0.00 O ATOM 177 CB PRO A 9 1.524 0.277 -5.177 1.00 0.00 C ATOM 178 CG PRO A 9 0.787 1.536 -5.523 1.00 0.00 C ATOM 179 CD PRO A 9 -0.199 1.818 -4.415 1.00 0.00 C ATOM 0 HA PRO A 9 1.373 -0.891 -3.312 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.566 0.334 -5.491 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.086 -0.585 -5.681 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.483 2.367 -5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.269 1.425 -6.475 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.137 2.855 -4.084 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.224 1.649 -4.744 1.00 0.00 H new ATOM 187 N LYS A 10 2.573 2.006 -2.598 1.00 0.00 N ATOM 188 CA LYS A 10 3.759 2.658 -1.960 1.00 0.00 C ATOM 189 C LYS A 10 4.130 1.967 -0.646 1.00 0.00 C ATOM 190 O LYS A 10 5.219 2.136 -0.130 1.00 0.00 O ATOM 191 CB LYS A 10 3.332 4.105 -1.706 1.00 0.00 C ATOM 192 CG LYS A 10 4.253 5.055 -2.477 1.00 0.00 C ATOM 193 CD LYS A 10 3.419 5.929 -3.416 1.00 0.00 C ATOM 194 CE LYS A 10 4.087 5.987 -4.793 1.00 0.00 C ATOM 195 NZ LYS A 10 5.088 7.086 -4.692 1.00 0.00 N ATOM 0 H LYS A 10 1.749 2.599 -2.693 1.00 0.00 H new ATOM 0 HA LYS A 10 4.642 2.596 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.298 4.250 -2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.376 4.326 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.811 5.681 -1.781 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.984 4.484 -3.049 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.411 5.524 -3.506 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.323 6.934 -3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.566 5.039 -5.039 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.357 6.189 -5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.587 7.186 -5.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.603 7.977 -4.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.774 6.863 -3.943 1.00 0.00 H new ATOM 209 N PHE A 11 3.241 1.192 -0.105 1.00 0.00 N ATOM 210 CA PHE A 11 3.546 0.491 1.177 1.00 0.00 C ATOM 211 C PHE A 11 4.391 -0.749 0.906 1.00 0.00 C ATOM 212 O PHE A 11 5.268 -1.101 1.669 1.00 0.00 O ATOM 213 CB PHE A 11 2.184 0.112 1.759 1.00 0.00 C ATOM 214 CG PHE A 11 2.361 -0.904 2.863 1.00 0.00 C ATOM 215 CD1 PHE A 11 3.146 -0.596 3.981 1.00 0.00 C ATOM 216 CD2 PHE A 11 1.731 -2.151 2.773 1.00 0.00 C ATOM 217 CE1 PHE A 11 3.301 -1.536 5.008 1.00 0.00 C ATOM 218 CE2 PHE A 11 1.888 -3.091 3.800 1.00 0.00 C ATOM 219 CZ PHE A 11 2.672 -2.783 4.917 1.00 0.00 C ATOM 0 H PHE A 11 2.314 1.010 -0.491 1.00 0.00 H new ATOM 0 HA PHE A 11 4.115 1.113 1.867 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.685 1.000 2.147 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.545 -0.297 0.976 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.632 0.366 4.051 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.124 -2.388 1.912 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.906 -1.298 5.870 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.404 -4.054 3.729 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.792 -3.507 5.709 1.00 0.00 H new ATOM 229 N LEU A 12 4.135 -1.403 -0.180 1.00 0.00 N ATOM 230 CA LEU A 12 4.924 -2.619 -0.523 1.00 0.00 C ATOM 231 C LEU A 12 6.196 -2.221 -1.268 1.00 0.00 C ATOM 232 O LEU A 12 7.112 -3.004 -1.423 1.00 0.00 O ATOM 233 CB LEU A 12 4.009 -3.453 -1.417 1.00 0.00 C ATOM 234 CG LEU A 12 3.775 -4.813 -0.762 1.00 0.00 C ATOM 235 CD1 LEU A 12 2.800 -4.653 0.406 1.00 0.00 C ATOM 236 CD2 LEU A 12 3.184 -5.781 -1.789 1.00 0.00 C ATOM 0 H LEU A 12 3.411 -1.152 -0.853 1.00 0.00 H new ATOM 0 HA LEU A 12 5.234 -3.176 0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.059 -2.939 -1.567 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.460 -3.582 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 12 4.723 -5.207 -0.396 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.632 -5.623 0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.220 -3.964 1.139 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.853 -4.259 0.038 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.017 -6.751 -1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.236 -5.388 -2.156 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.877 -5.895 -2.623 1.00 0.00 H new ATOM 248 N HIS A 13 6.258 -1.004 -1.722 1.00 0.00 N ATOM 249 CA HIS A 13 7.472 -0.543 -2.453 1.00 0.00 C ATOM 250 C HIS A 13 8.564 -0.184 -1.452 1.00 0.00 C ATOM 251 O HIS A 13 9.742 -0.246 -1.744 1.00 0.00 O ATOM 252 CB HIS A 13 7.026 0.692 -3.239 1.00 0.00 C ATOM 253 CG HIS A 13 7.430 0.547 -4.682 1.00 0.00 C ATOM 254 ND1 HIS A 13 8.748 0.352 -5.066 1.00 0.00 N ATOM 255 CD2 HIS A 13 6.701 0.573 -5.846 1.00 0.00 C ATOM 256 CE1 HIS A 13 8.771 0.268 -6.409 1.00 0.00 C ATOM 257 NE2 HIS A 13 7.550 0.397 -6.935 1.00 0.00 N ATOM 0 H HIS A 13 5.521 -0.306 -1.620 1.00 0.00 H new ATOM 0 HA HIS A 13 7.879 -1.308 -3.114 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.945 0.812 -3.164 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.477 1.589 -2.813 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.631 0.709 -5.907 1.00 0.00 H new ATOM 0 HE1 HIS A 13 9.668 0.115 -6.991 1.00 0.00 H new ATOM 0 HE2 HIS A 13 7.295 0.372 -7.922 1.00 0.00 H new ATOM 265 N SER A 14 8.172 0.184 -0.269 1.00 0.00 N ATOM 266 CA SER A 14 9.174 0.544 0.777 1.00 0.00 C ATOM 267 C SER A 14 9.641 -0.707 1.514 1.00 0.00 C ATOM 268 O SER A 14 10.668 -0.713 2.163 1.00 0.00 O ATOM 269 CB SER A 14 8.444 1.484 1.734 1.00 0.00 C ATOM 270 OG SER A 14 7.559 2.315 0.996 1.00 0.00 O ATOM 0 H SER A 14 7.197 0.253 0.024 1.00 0.00 H new ATOM 0 HA SER A 14 10.060 1.012 0.347 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.888 0.908 2.473 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.163 2.094 2.281 1.00 0.00 H new ATOM 0 HG SER A 14 6.684 1.880 0.926 1.00 0.00 H new ATOM 276 N ALA A 15 8.894 -1.764 1.421 1.00 0.00 N ATOM 277 CA ALA A 15 9.295 -3.017 2.119 1.00 0.00 C ATOM 278 C ALA A 15 10.339 -3.758 1.294 1.00 0.00 C ATOM 279 O ALA A 15 11.200 -4.437 1.816 1.00 0.00 O ATOM 280 CB ALA A 15 8.012 -3.839 2.243 1.00 0.00 C ATOM 0 H ALA A 15 8.023 -1.819 0.893 1.00 0.00 H new ATOM 0 HA ALA A 15 9.740 -2.825 3.096 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.230 -4.780 2.749 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.275 -3.279 2.819 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.615 -4.045 1.249 1.00 0.00 H new ATOM 286 N LYS A 16 10.270 -3.618 0.007 1.00 0.00 N ATOM 287 CA LYS A 16 11.259 -4.295 -0.875 1.00 0.00 C ATOM 288 C LYS A 16 12.503 -3.417 -1.025 1.00 0.00 C ATOM 289 O LYS A 16 13.536 -3.851 -1.495 1.00 0.00 O ATOM 290 CB LYS A 16 10.546 -4.466 -2.216 1.00 0.00 C ATOM 291 CG LYS A 16 11.507 -5.086 -3.230 1.00 0.00 C ATOM 292 CD LYS A 16 10.796 -5.247 -4.576 1.00 0.00 C ATOM 293 CE LYS A 16 11.089 -4.032 -5.462 1.00 0.00 C ATOM 294 NZ LYS A 16 9.804 -3.739 -6.155 1.00 0.00 N ATOM 0 H LYS A 16 9.568 -3.061 -0.479 1.00 0.00 H new ATOM 0 HA LYS A 16 11.591 -5.253 -0.475 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.669 -5.102 -2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.193 -3.500 -2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.388 -4.454 -3.345 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.854 -6.055 -2.872 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.132 -6.159 -5.069 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.722 -5.346 -4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.419 -3.181 -4.867 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.883 -4.248 -6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.927 -2.917 -6.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.518 -4.564 -6.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.069 -3.530 -5.450 1.00 0.00 H new ATOM 308 N LYS A 17 12.401 -2.184 -0.623 1.00 0.00 N ATOM 309 CA LYS A 17 13.561 -1.256 -0.728 1.00 0.00 C ATOM 310 C LYS A 17 14.461 -1.393 0.495 1.00 0.00 C ATOM 311 O LYS A 17 15.598 -1.814 0.411 1.00 0.00 O ATOM 312 CB LYS A 17 12.935 0.135 -0.783 1.00 0.00 C ATOM 313 CG LYS A 17 13.449 0.876 -2.015 1.00 0.00 C ATOM 314 CD LYS A 17 13.332 2.382 -1.783 1.00 0.00 C ATOM 315 CE LYS A 17 14.461 2.838 -0.852 1.00 0.00 C ATOM 316 NZ LYS A 17 15.424 3.571 -1.724 1.00 0.00 N ATOM 0 H LYS A 17 11.557 -1.774 -0.223 1.00 0.00 H new ATOM 0 HA LYS A 17 14.184 -1.462 -1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 17 11.849 0.055 -0.820 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.183 0.693 0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.487 0.606 -2.209 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.874 0.586 -2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.390 2.914 -2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.363 2.620 -1.343 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.080 3.482 -0.059 1.00 0.00 H new ATOM 0 HE3 LYS A 17 14.939 1.986 -0.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 16.222 3.911 -1.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.777 2.932 -2.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.945 4.382 -2.165 1.00 0.00 H new ATOM 330 N PHE A 18 13.948 -1.037 1.628 1.00 0.00 N ATOM 331 CA PHE A 18 14.746 -1.133 2.884 1.00 0.00 C ATOM 332 C PHE A 18 14.867 -2.596 3.319 1.00 0.00 C ATOM 333 O PHE A 18 15.954 -3.129 3.422 1.00 0.00 O ATOM 334 CB PHE A 18 13.955 -0.324 3.915 1.00 0.00 C ATOM 335 CG PHE A 18 14.424 -0.683 5.304 1.00 0.00 C ATOM 336 CD1 PHE A 18 15.742 -0.412 5.687 1.00 0.00 C ATOM 337 CD2 PHE A 18 13.543 -1.292 6.206 1.00 0.00 C ATOM 338 CE1 PHE A 18 16.180 -0.748 6.972 1.00 0.00 C ATOM 339 CE2 PHE A 18 13.982 -1.629 7.492 1.00 0.00 C ATOM 340 CZ PHE A 18 15.300 -1.357 7.875 1.00 0.00 C ATOM 0 H PHE A 18 13.000 -0.679 1.747 1.00 0.00 H new ATOM 0 HA PHE A 18 15.761 -0.755 2.764 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.091 0.743 3.738 1.00 0.00 H new ATOM 0 HB3 PHE A 18 12.889 -0.530 3.815 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.421 0.057 4.990 1.00 0.00 H new ATOM 0 HD2 PHE A 18 12.526 -1.502 5.910 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.197 -0.538 7.268 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.303 -2.099 8.188 1.00 0.00 H new ATOM 0 HZ PHE A 18 15.639 -1.617 8.867 1.00 0.00 H new HETATM 350 N NH2 A 19 13.784 -3.274 3.583 1.00 0.00 N TER 353 NH2 A 19