USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=6 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 Set 1.1: A 13 HIS : no HE2:sc= -0.519 K(o=-0.075,f=-2.2) USER MOD Set 1.2: A 17 LYS NZ :NH3+ 161:sc= 0.444 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ -179:sc= 0.023 (180deg=0.0151) USER MOD Single : A 1 LYS NZ :NH3+ -155:sc= -0.267 (180deg=-1.82!) 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+ -125:sc= -0.108 (180deg=-1.39!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -89:sc= 1.2 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.120 0.917 2.314 1.00 0.00 N ATOM 2 CA LYS A 1 17.078 -0.541 2.004 1.00 0.00 C ATOM 3 C LYS A 1 15.777 -1.157 2.526 1.00 0.00 C ATOM 4 O LYS A 1 15.386 -2.236 2.128 1.00 0.00 O ATOM 5 CB LYS A 1 18.285 -1.135 2.730 1.00 0.00 C ATOM 6 CG LYS A 1 19.209 -1.812 1.716 1.00 0.00 C ATOM 7 CD LYS A 1 19.909 -0.746 0.869 1.00 0.00 C ATOM 8 CE LYS A 1 20.834 -1.424 -0.145 1.00 0.00 C ATOM 9 NZ LYS A 1 21.615 -2.414 0.648 1.00 0.00 N ATOM 0 H1 LYS A 1 18.000 1.326 1.940 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.304 1.389 1.875 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.085 1.054 3.344 1.00 0.00 H new ATOM 0 HA LYS A 1 17.111 -0.737 0.932 1.00 0.00 H new ATOM 0 HB2 LYS A 1 18.824 -0.351 3.262 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.954 -1.858 3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 1 19.948 -2.423 2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 1 18.635 -2.481 1.075 1.00 0.00 H new ATOM 0 HD2 LYS A 1 19.170 -0.135 0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 1 20.483 -0.077 1.510 1.00 0.00 H new ATOM 0 HE2 LYS A 1 20.263 -1.913 -0.935 1.00 0.00 H new ATOM 0 HE3 LYS A 1 21.490 -0.699 -0.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 22.518 -2.607 0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 21.801 -2.030 1.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 21.072 -3.297 0.732 1.00 0.00 H new ATOM 25 N TRP A 2 15.101 -0.478 3.413 1.00 0.00 N ATOM 26 CA TRP A 2 13.824 -1.025 3.956 1.00 0.00 C ATOM 27 C TRP A 2 12.895 -1.428 2.808 1.00 0.00 C ATOM 28 O TRP A 2 13.269 -1.384 1.652 1.00 0.00 O ATOM 29 CB TRP A 2 13.213 0.124 4.760 1.00 0.00 C ATOM 30 CG TRP A 2 13.232 1.371 3.936 1.00 0.00 C ATOM 31 CD1 TRP A 2 12.263 1.742 3.068 1.00 0.00 C ATOM 32 CD2 TRP A 2 14.249 2.413 3.884 1.00 0.00 C ATOM 33 NE1 TRP A 2 12.620 2.946 2.488 1.00 0.00 N ATOM 34 CE2 TRP A 2 13.836 3.400 2.958 1.00 0.00 C ATOM 35 CE3 TRP A 2 15.478 2.596 4.544 1.00 0.00 C ATOM 36 CZ2 TRP A 2 14.614 4.528 2.696 1.00 0.00 C ATOM 37 CZ3 TRP A 2 16.263 3.731 4.282 1.00 0.00 C ATOM 38 CH2 TRP A 2 15.832 4.695 3.360 1.00 0.00 C ATOM 0 H TRP A 2 15.377 0.431 3.785 1.00 0.00 H new ATOM 0 HA TRP A 2 13.980 -1.914 4.568 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.190 -0.121 5.046 1.00 0.00 H new ATOM 0 HB3 TRP A 2 13.774 0.276 5.682 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.359 1.189 2.862 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.054 3.438 1.797 1.00 0.00 H new ATOM 0 HE3 TRP A 2 15.820 1.860 5.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.277 5.267 1.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 17.205 3.862 4.794 1.00 0.00 H new ATOM 0 HH2 TRP A 2 16.440 5.565 3.163 1.00 0.00 H new ATOM 49 N LYS A 3 11.687 -1.819 3.113 1.00 0.00 N ATOM 50 CA LYS A 3 10.744 -2.221 2.030 1.00 0.00 C ATOM 51 C LYS A 3 9.301 -2.129 2.515 1.00 0.00 C ATOM 52 O LYS A 3 8.442 -1.583 1.852 1.00 0.00 O ATOM 53 CB LYS A 3 11.111 -3.668 1.701 1.00 0.00 C ATOM 54 CG LYS A 3 10.850 -3.936 0.218 1.00 0.00 C ATOM 55 CD LYS A 3 11.881 -3.186 -0.628 1.00 0.00 C ATOM 56 CE LYS A 3 11.334 -2.987 -2.043 1.00 0.00 C ATOM 57 NZ LYS A 3 12.538 -2.920 -2.917 1.00 0.00 N ATOM 0 H LYS A 3 11.314 -1.877 4.060 1.00 0.00 H new ATOM 0 HA LYS A 3 10.822 -1.572 1.158 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.160 -3.851 1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.524 -4.352 2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.907 -5.006 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.843 -3.615 -0.048 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.106 -2.221 -0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.815 -3.747 -0.663 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.681 -3.810 -2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.744 -2.073 -2.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.243 -2.784 -3.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.137 -2.123 -2.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.076 -3.806 -2.835 1.00 0.00 H new ATOM 71 N LEU A 4 9.035 -2.663 3.663 1.00 0.00 N ATOM 72 CA LEU A 4 7.647 -2.624 4.209 1.00 0.00 C ATOM 73 C LEU A 4 7.213 -1.184 4.459 1.00 0.00 C ATOM 74 O LEU A 4 6.050 -0.897 4.661 1.00 0.00 O ATOM 75 CB LEU A 4 7.711 -3.402 5.523 1.00 0.00 C ATOM 76 CG LEU A 4 7.709 -4.903 5.231 1.00 0.00 C ATOM 77 CD1 LEU A 4 9.091 -5.484 5.535 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.664 -5.588 6.114 1.00 0.00 C ATOM 0 H LEU A 4 9.720 -3.130 4.257 1.00 0.00 H new ATOM 0 HA LEU A 4 6.924 -3.055 3.517 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.611 -3.130 6.075 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.860 -3.143 6.153 1.00 0.00 H new ATOM 0 HG LEU A 4 7.468 -5.070 4.181 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.090 -6.554 5.327 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.837 -4.994 4.910 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.332 -5.319 6.585 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.660 -6.658 5.909 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.908 -5.421 7.163 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.679 -5.173 5.900 1.00 0.00 H new ATOM 90 N PHE A 5 8.139 -0.280 4.434 1.00 0.00 N ATOM 91 CA PHE A 5 7.792 1.148 4.658 1.00 0.00 C ATOM 92 C PHE A 5 7.337 1.779 3.343 1.00 0.00 C ATOM 93 O PHE A 5 7.006 2.947 3.283 1.00 0.00 O ATOM 94 CB PHE A 5 9.091 1.788 5.130 1.00 0.00 C ATOM 95 CG PHE A 5 8.918 3.284 5.222 1.00 0.00 C ATOM 96 CD1 PHE A 5 8.181 3.841 6.275 1.00 0.00 C ATOM 97 CD2 PHE A 5 9.495 4.116 4.256 1.00 0.00 C ATOM 98 CE1 PHE A 5 8.021 5.230 6.360 1.00 0.00 C ATOM 99 CE2 PHE A 5 9.336 5.504 4.341 1.00 0.00 C ATOM 100 CZ PHE A 5 8.600 6.061 5.393 1.00 0.00 C ATOM 0 H PHE A 5 9.128 -0.465 4.268 1.00 0.00 H new ATOM 0 HA PHE A 5 6.983 1.279 5.377 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.374 1.385 6.102 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.898 1.548 4.438 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.736 3.200 7.021 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.063 3.687 3.444 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.451 5.660 7.171 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.781 6.145 3.595 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.479 7.132 5.459 1.00 0.00 H new ATOM 110 N LYS A 6 7.327 1.014 2.288 1.00 0.00 N ATOM 111 CA LYS A 6 6.901 1.574 0.971 1.00 0.00 C ATOM 112 C LYS A 6 5.961 0.604 0.251 1.00 0.00 C ATOM 113 O LYS A 6 5.666 0.764 -0.916 1.00 0.00 O ATOM 114 CB LYS A 6 8.198 1.751 0.181 1.00 0.00 C ATOM 115 CG LYS A 6 8.706 3.184 0.350 1.00 0.00 C ATOM 116 CD LYS A 6 9.577 3.564 -0.849 1.00 0.00 C ATOM 117 CE LYS A 6 10.941 2.885 -0.723 1.00 0.00 C ATOM 118 NZ LYS A 6 11.129 2.160 -2.010 1.00 0.00 N ATOM 0 H LYS A 6 7.594 0.030 2.278 1.00 0.00 H new ATOM 0 HA LYS A 6 6.356 2.511 1.081 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.949 1.044 0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.026 1.537 -0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.864 3.872 0.433 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.281 3.271 1.272 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.091 3.259 -1.776 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.700 4.646 -0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.733 3.616 -0.562 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.964 2.199 0.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.045 1.668 -2.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.364 1.466 -2.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.109 2.839 -2.797 1.00 0.00 H new ATOM 132 N LYS A 7 5.487 -0.399 0.936 1.00 0.00 N ATOM 133 CA LYS A 7 4.565 -1.373 0.284 1.00 0.00 C ATOM 134 C LYS A 7 3.395 -1.695 1.212 1.00 0.00 C ATOM 135 O LYS A 7 2.786 -2.741 1.120 1.00 0.00 O ATOM 136 CB LYS A 7 5.410 -2.619 0.046 1.00 0.00 C ATOM 137 CG LYS A 7 5.855 -3.193 1.391 1.00 0.00 C ATOM 138 CD LYS A 7 6.472 -4.577 1.181 1.00 0.00 C ATOM 139 CE LYS A 7 5.567 -5.641 1.807 1.00 0.00 C ATOM 140 NZ LYS A 7 6.494 -6.700 2.295 1.00 0.00 N ATOM 0 H LYS A 7 5.697 -0.587 1.916 1.00 0.00 H new ATOM 0 HA LYS A 7 4.141 -0.982 -0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.835 -3.362 -0.507 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.280 -2.372 -0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.581 -2.528 1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.003 -3.263 2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.598 -4.773 0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.464 -4.617 1.632 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.977 -5.226 2.624 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.863 -6.039 1.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.219 -7.617 1.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.466 -6.470 2.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.445 -6.753 3.332 1.00 0.00 H new ATOM 154 N ILE A 8 3.078 -0.803 2.107 1.00 0.00 N ATOM 155 CA ILE A 8 1.945 -1.062 3.042 1.00 0.00 C ATOM 156 C ILE A 8 0.776 -0.080 2.812 1.00 0.00 C ATOM 157 O ILE A 8 0.119 0.309 3.757 1.00 0.00 O ATOM 158 CB ILE A 8 2.549 -0.876 4.442 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.752 -1.705 5.452 1.00 0.00 C ATOM 160 CG2 ILE A 8 2.501 0.602 4.849 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.076 -3.188 5.263 1.00 0.00 C ATOM 0 H ILE A 8 3.551 0.092 2.233 1.00 0.00 H new ATOM 0 HA ILE A 8 1.522 -2.056 2.897 1.00 0.00 H new ATOM 0 HB ILE A 8 3.588 -1.207 4.427 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.998 -1.395 6.468 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.684 -1.535 5.316 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.932 0.720 5.843 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.071 1.195 4.134 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.466 0.943 4.860 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.509 -3.779 5.982 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.808 -3.493 4.251 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.142 -3.350 5.421 1.00 0.00 H new ATOM 173 N PRO A 9 0.540 0.289 1.573 1.00 0.00 N ATOM 174 CA PRO A 9 -0.572 1.224 1.272 1.00 0.00 C ATOM 175 C PRO A 9 -1.915 0.491 1.357 1.00 0.00 C ATOM 176 O PRO A 9 -2.968 1.087 1.249 1.00 0.00 O ATOM 177 CB PRO A 9 -0.296 1.665 -0.161 1.00 0.00 C ATOM 178 CG PRO A 9 0.505 0.555 -0.762 1.00 0.00 C ATOM 179 CD PRO A 9 1.263 -0.110 0.358 1.00 0.00 C ATOM 0 HA PRO A 9 -0.627 2.061 1.968 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.224 1.824 -0.710 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.254 2.606 -0.185 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.146 -0.161 -1.263 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.192 0.941 -1.515 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.276 -1.194 0.241 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.301 0.220 0.387 1.00 0.00 H new ATOM 187 N LYS A 10 -1.882 -0.801 1.542 1.00 0.00 N ATOM 188 CA LYS A 10 -3.153 -1.579 1.625 1.00 0.00 C ATOM 189 C LYS A 10 -3.828 -1.368 2.984 1.00 0.00 C ATOM 190 O LYS A 10 -4.850 -1.957 3.275 1.00 0.00 O ATOM 191 CB LYS A 10 -2.730 -3.040 1.462 1.00 0.00 C ATOM 192 CG LYS A 10 -3.696 -3.750 0.512 1.00 0.00 C ATOM 193 CD LYS A 10 -3.014 -4.985 -0.080 1.00 0.00 C ATOM 194 CE LYS A 10 -2.504 -5.880 1.053 1.00 0.00 C ATOM 195 NZ LYS A 10 -1.036 -5.994 0.822 1.00 0.00 N ATOM 0 H LYS A 10 -1.029 -1.352 1.639 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.872 -1.269 0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.714 -3.094 1.071 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.725 -3.538 2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.600 -4.042 1.047 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.002 -3.073 -0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.716 -5.537 -0.705 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.185 -4.684 -0.721 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.717 -5.443 2.028 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.984 -6.858 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.614 -6.594 1.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.863 -6.420 -0.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.605 -5.048 0.856 1.00 0.00 H new ATOM 209 N PHE A 11 -3.271 -0.532 3.817 1.00 0.00 N ATOM 210 CA PHE A 11 -3.892 -0.292 5.150 1.00 0.00 C ATOM 211 C PHE A 11 -5.132 0.589 4.991 1.00 0.00 C ATOM 212 O PHE A 11 -6.237 0.199 5.313 1.00 0.00 O ATOM 213 CB PHE A 11 -2.781 0.383 5.984 1.00 0.00 C ATOM 214 CG PHE A 11 -3.218 1.738 6.502 1.00 0.00 C ATOM 215 CD1 PHE A 11 -4.251 1.831 7.443 1.00 0.00 C ATOM 216 CD2 PHE A 11 -2.586 2.899 6.039 1.00 0.00 C ATOM 217 CE1 PHE A 11 -4.652 3.086 7.919 1.00 0.00 C ATOM 218 CE2 PHE A 11 -2.987 4.152 6.515 1.00 0.00 C ATOM 219 CZ PHE A 11 -4.020 4.246 7.456 1.00 0.00 C ATOM 0 H PHE A 11 -2.416 -0.007 3.633 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.239 -1.202 5.640 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.514 -0.259 6.823 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.886 0.498 5.373 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.738 0.936 7.801 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.789 2.827 5.314 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.449 3.159 8.644 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.500 5.047 6.157 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.329 5.213 7.824 1.00 0.00 H new ATOM 229 N LEU A 12 -4.947 1.769 4.494 1.00 0.00 N ATOM 230 CA LEU A 12 -6.103 2.691 4.302 1.00 0.00 C ATOM 231 C LEU A 12 -6.776 2.421 2.957 1.00 0.00 C ATOM 232 O LEU A 12 -7.823 2.960 2.655 1.00 0.00 O ATOM 233 CB LEU A 12 -5.508 4.100 4.340 1.00 0.00 C ATOM 234 CG LEU A 12 -4.579 4.300 3.142 1.00 0.00 C ATOM 235 CD1 LEU A 12 -5.404 4.704 1.919 1.00 0.00 C ATOM 236 CD2 LEU A 12 -3.566 5.403 3.461 1.00 0.00 C ATOM 0 H LEU A 12 -4.042 2.144 4.208 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.866 2.558 5.069 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.306 4.843 4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.957 4.247 5.269 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.050 3.370 2.933 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.742 4.847 1.065 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.126 3.920 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.933 5.634 2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.903 5.546 2.608 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.095 6.333 3.670 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.978 5.116 4.333 1.00 0.00 H new ATOM 248 N HIS A 13 -6.189 1.581 2.155 1.00 0.00 N ATOM 249 CA HIS A 13 -6.800 1.263 0.835 1.00 0.00 C ATOM 250 C HIS A 13 -7.973 0.312 1.037 1.00 0.00 C ATOM 251 O HIS A 13 -9.110 0.615 0.723 1.00 0.00 O ATOM 252 CB HIS A 13 -5.686 0.588 0.032 1.00 0.00 C ATOM 253 CG HIS A 13 -6.159 0.337 -1.372 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.511 0.868 -2.477 1.00 0.00 N ATOM 255 CD2 HIS A 13 -7.216 -0.384 -1.869 1.00 0.00 C ATOM 256 CE1 HIS A 13 -6.179 0.462 -3.572 1.00 0.00 C ATOM 257 NE2 HIS A 13 -7.227 -0.304 -3.258 1.00 0.00 N ATOM 0 H HIS A 13 -5.312 1.100 2.355 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.182 2.146 0.323 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.798 1.220 0.020 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.402 -0.352 0.504 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -4.680 1.459 -2.462 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.931 -0.931 -1.272 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.901 0.724 -4.582 1.00 0.00 H new ATOM 265 N SER A 14 -7.696 -0.832 1.574 1.00 0.00 N ATOM 266 CA SER A 14 -8.775 -1.825 1.825 1.00 0.00 C ATOM 267 C SER A 14 -9.605 -1.393 3.034 1.00 0.00 C ATOM 268 O SER A 14 -10.639 -1.959 3.326 1.00 0.00 O ATOM 269 CB SER A 14 -8.051 -3.141 2.107 1.00 0.00 C ATOM 270 OG SER A 14 -7.362 -3.042 3.347 1.00 0.00 O ATOM 0 H SER A 14 -6.762 -1.130 1.854 1.00 0.00 H new ATOM 0 HA SER A 14 -9.460 -1.918 0.982 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.766 -3.963 2.140 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.348 -3.362 1.304 1.00 0.00 H new ATOM 0 HG SER A 14 -6.461 -2.688 3.193 1.00 0.00 H new ATOM 276 N ALA A 15 -9.162 -0.385 3.734 1.00 0.00 N ATOM 277 CA ALA A 15 -9.929 0.092 4.917 1.00 0.00 C ATOM 278 C ALA A 15 -11.104 0.946 4.452 1.00 0.00 C ATOM 279 O ALA A 15 -12.127 1.033 5.103 1.00 0.00 O ATOM 280 CB ALA A 15 -8.940 0.926 5.732 1.00 0.00 C ATOM 0 H ALA A 15 -8.303 0.128 3.537 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.338 -0.727 5.508 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.437 1.312 6.622 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.096 0.303 6.028 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.581 1.759 5.127 1.00 0.00 H new ATOM 286 N LYS A 16 -10.962 1.563 3.319 1.00 0.00 N ATOM 287 CA LYS A 16 -12.064 2.406 2.779 1.00 0.00 C ATOM 288 C LYS A 16 -13.039 1.534 1.995 1.00 0.00 C ATOM 289 O LYS A 16 -14.200 1.855 1.840 1.00 0.00 O ATOM 290 CB LYS A 16 -11.383 3.420 1.859 1.00 0.00 C ATOM 291 CG LYS A 16 -11.583 4.830 2.419 1.00 0.00 C ATOM 292 CD LYS A 16 -10.246 5.368 2.935 1.00 0.00 C ATOM 293 CE LYS A 16 -9.561 6.180 1.833 1.00 0.00 C ATOM 294 NZ LYS A 16 -8.726 7.179 2.558 1.00 0.00 N ATOM 0 H LYS A 16 -10.125 1.521 2.737 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.634 2.902 3.565 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.319 3.197 1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.800 3.353 0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.978 5.488 1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.316 4.812 3.226 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.408 5.992 3.814 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.605 4.542 3.245 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.950 5.543 1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.292 6.669 1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.223 7.776 1.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.336 7.775 3.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.035 6.684 3.158 1.00 0.00 H new ATOM 308 N LYS A 17 -12.567 0.426 1.511 1.00 0.00 N ATOM 309 CA LYS A 17 -13.451 -0.494 0.740 1.00 0.00 C ATOM 310 C LYS A 17 -14.202 -1.423 1.698 1.00 0.00 C ATOM 311 O LYS A 17 -14.965 -2.274 1.285 1.00 0.00 O ATOM 312 CB LYS A 17 -12.505 -1.291 -0.159 1.00 0.00 C ATOM 313 CG LYS A 17 -11.776 -0.332 -1.101 1.00 0.00 C ATOM 314 CD LYS A 17 -11.364 -1.078 -2.370 1.00 0.00 C ATOM 315 CE LYS A 17 -11.464 -0.135 -3.571 1.00 0.00 C ATOM 316 NZ LYS A 17 -10.121 0.500 -3.670 1.00 0.00 N ATOM 0 H LYS A 17 -11.602 0.112 1.614 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.204 0.039 0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.785 -1.841 0.448 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.066 -2.028 -0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.423 0.508 -1.354 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.896 0.081 -0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.345 -1.451 -2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -12.007 -1.945 -2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.712 -0.680 -4.482 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.244 0.612 -3.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.995 0.899 -4.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.043 1.259 -2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.386 -0.214 -3.494 1.00 0.00 H new ATOM 330 N PHE A 18 -13.991 -1.263 2.976 1.00 0.00 N ATOM 331 CA PHE A 18 -14.690 -2.133 3.964 1.00 0.00 C ATOM 332 C PHE A 18 -15.569 -1.282 4.884 1.00 0.00 C ATOM 333 O PHE A 18 -15.878 -1.675 5.991 1.00 0.00 O ATOM 334 CB PHE A 18 -13.570 -2.802 4.762 1.00 0.00 C ATOM 335 CG PHE A 18 -13.634 -4.297 4.565 1.00 0.00 C ATOM 336 CD1 PHE A 18 -14.875 -4.943 4.512 1.00 0.00 C ATOM 337 CD2 PHE A 18 -12.453 -5.038 4.436 1.00 0.00 C ATOM 338 CE1 PHE A 18 -14.934 -6.330 4.329 1.00 0.00 C ATOM 339 CE2 PHE A 18 -12.512 -6.425 4.253 1.00 0.00 C ATOM 340 CZ PHE A 18 -13.753 -7.071 4.199 1.00 0.00 C ATOM 0 H PHE A 18 -13.364 -0.567 3.379 1.00 0.00 H new ATOM 0 HA PHE A 18 -15.342 -2.863 3.486 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -12.601 -2.423 4.437 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -13.668 -2.560 5.820 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -15.786 -4.372 4.612 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -11.496 -4.539 4.478 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -15.891 -6.829 4.288 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -11.601 -6.996 4.154 1.00 0.00 H new ATOM 0 HZ PHE A 18 -13.799 -8.141 4.057 1.00 0.00 H new HETATM 350 N NH2 A 19 -15.988 -0.118 4.467 1.00 0.00 N TER 353 NH2 A 19