USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -115:sc= -0.0244 (180deg=-0.342) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -132:sc= -0.0123 (180deg=-0.247) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -7.35! C(o=-7.3!,f=-6.8!) USER MOD Single : A 16 SER OG : rot -42:sc= 1.1 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.189 4.015 1.040 1.00 0.00 N ATOM 2 CA LYS A 1 14.750 3.611 0.993 1.00 0.00 C ATOM 3 C LYS A 1 14.632 2.135 0.604 1.00 0.00 C ATOM 4 O LYS A 1 15.125 1.713 -0.423 1.00 0.00 O ATOM 5 CB LYS A 1 14.105 4.498 -0.077 1.00 0.00 C ATOM 6 CG LYS A 1 12.736 4.970 0.416 1.00 0.00 C ATOM 7 CD LYS A 1 12.732 6.496 0.527 1.00 0.00 C ATOM 8 CE LYS A 1 11.765 7.082 -0.504 1.00 0.00 C ATOM 9 NZ LYS A 1 11.137 8.251 0.174 1.00 0.00 N ATOM 0 H1 LYS A 1 16.259 5.018 1.305 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.690 3.435 1.744 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.620 3.873 0.104 1.00 0.00 H new ATOM 0 HA LYS A 1 14.262 3.732 1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.744 5.356 -0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 1 13.997 3.943 -1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.957 4.643 -0.273 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.513 4.524 1.385 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.435 6.797 1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.736 6.886 0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.291 7.387 -1.409 1.00 0.00 H new ATOM 0 HE3 LYS A 1 11.015 6.349 -0.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 10.460 8.705 -0.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.638 7.930 1.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.874 8.935 0.440 1.00 0.00 H new ATOM 25 N TRP A 2 13.980 1.346 1.412 1.00 0.00 N ATOM 26 CA TRP A 2 13.832 -0.100 1.076 1.00 0.00 C ATOM 27 C TRP A 2 12.699 -0.282 0.069 1.00 0.00 C ATOM 28 O TRP A 2 12.254 0.658 -0.560 1.00 0.00 O ATOM 29 CB TRP A 2 13.488 -0.816 2.390 1.00 0.00 C ATOM 30 CG TRP A 2 14.165 -0.146 3.543 1.00 0.00 C ATOM 31 CD1 TRP A 2 13.572 0.736 4.373 1.00 0.00 C ATOM 32 CD2 TRP A 2 15.540 -0.287 4.005 1.00 0.00 C ATOM 33 NE1 TRP A 2 14.491 1.148 5.321 1.00 0.00 N ATOM 34 CE2 TRP A 2 15.720 0.546 5.135 1.00 0.00 C ATOM 35 CE3 TRP A 2 16.635 -1.049 3.560 1.00 0.00 C ATOM 36 CZ2 TRP A 2 16.945 0.622 5.799 1.00 0.00 C ATOM 37 CZ3 TRP A 2 17.870 -0.975 4.226 1.00 0.00 C ATOM 38 CH2 TRP A 2 18.024 -0.142 5.344 1.00 0.00 C ATOM 0 H TRP A 2 13.544 1.637 2.287 1.00 0.00 H new ATOM 0 HA TRP A 2 14.743 -0.503 0.633 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.409 -0.812 2.542 1.00 0.00 H new ATOM 0 HB3 TRP A 2 13.798 -1.859 2.335 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.546 1.067 4.308 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.286 1.814 6.066 1.00 0.00 H new ATOM 0 HE3 TRP A 2 16.526 -1.695 2.701 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 17.059 1.266 6.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 18.705 -1.563 3.875 1.00 0.00 H new ATOM 0 HH2 TRP A 2 18.975 -0.091 5.853 1.00 0.00 H new ATOM 49 N LYS A 3 12.229 -1.483 -0.079 1.00 0.00 N ATOM 50 CA LYS A 3 11.119 -1.739 -1.041 1.00 0.00 C ATOM 51 C LYS A 3 9.771 -1.466 -0.368 1.00 0.00 C ATOM 52 O LYS A 3 8.724 -1.802 -0.885 1.00 0.00 O ATOM 53 CB LYS A 3 11.254 -3.216 -1.413 1.00 0.00 C ATOM 54 CG LYS A 3 12.229 -3.360 -2.583 1.00 0.00 C ATOM 55 CD LYS A 3 13.559 -3.921 -2.077 1.00 0.00 C ATOM 56 CE LYS A 3 14.337 -4.519 -3.251 1.00 0.00 C ATOM 57 NZ LYS A 3 13.708 -5.848 -3.496 1.00 0.00 N ATOM 0 H LYS A 3 12.564 -2.304 0.425 1.00 0.00 H new ATOM 0 HA LYS A 3 11.169 -1.096 -1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.611 -3.787 -0.556 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.280 -3.624 -1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.809 -4.021 -3.341 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.388 -2.392 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 3 14.143 -3.132 -1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.380 -4.683 -1.319 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.270 -3.882 -4.133 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.395 -4.622 -3.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.397 -6.601 -3.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.881 -5.961 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.406 -5.911 -4.489 1.00 0.00 H new ATOM 71 N LEU A 4 9.796 -0.854 0.784 1.00 0.00 N ATOM 72 CA LEU A 4 8.527 -0.548 1.506 1.00 0.00 C ATOM 73 C LEU A 4 7.504 0.066 0.553 1.00 0.00 C ATOM 74 O LEU A 4 6.370 -0.362 0.471 1.00 0.00 O ATOM 75 CB LEU A 4 8.937 0.457 2.589 1.00 0.00 C ATOM 76 CG LEU A 4 7.720 1.264 3.046 1.00 0.00 C ATOM 77 CD1 LEU A 4 6.713 0.335 3.725 1.00 0.00 C ATOM 78 CD2 LEU A 4 8.171 2.339 4.038 1.00 0.00 C ATOM 0 H LEU A 4 10.646 -0.551 1.260 1.00 0.00 H new ATOM 0 HA LEU A 4 8.059 -1.438 1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.374 -0.069 3.438 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.703 1.128 2.202 1.00 0.00 H new ATOM 0 HG LEU A 4 7.250 1.735 2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.847 0.912 4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.394 -0.433 3.020 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.179 -0.137 4.590 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.307 2.917 4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.639 1.865 4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.888 3.002 3.555 1.00 0.00 H new ATOM 90 N PHE A 5 7.904 1.069 -0.156 1.00 0.00 N ATOM 91 CA PHE A 5 6.973 1.741 -1.108 1.00 0.00 C ATOM 92 C PHE A 5 6.443 0.741 -2.130 1.00 0.00 C ATOM 93 O PHE A 5 5.412 0.942 -2.739 1.00 0.00 O ATOM 94 CB PHE A 5 7.817 2.815 -1.792 1.00 0.00 C ATOM 95 CG PHE A 5 7.300 4.181 -1.412 1.00 0.00 C ATOM 96 CD1 PHE A 5 7.789 4.820 -0.266 1.00 0.00 C ATOM 97 CD2 PHE A 5 6.330 4.809 -2.203 1.00 0.00 C ATOM 98 CE1 PHE A 5 7.309 6.085 0.089 1.00 0.00 C ATOM 99 CE2 PHE A 5 5.849 6.075 -1.849 1.00 0.00 C ATOM 100 CZ PHE A 5 6.339 6.713 -0.702 1.00 0.00 C ATOM 0 H PHE A 5 8.844 1.463 -0.123 1.00 0.00 H new ATOM 0 HA PHE A 5 6.103 2.164 -0.605 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.861 2.715 -1.496 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.779 2.688 -2.874 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.537 4.336 0.344 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.953 4.316 -3.087 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.686 6.577 0.973 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.101 6.559 -2.459 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.968 7.690 -0.428 1.00 0.00 H new ATOM 110 N LYS A 6 7.142 -0.333 -2.317 1.00 0.00 N ATOM 111 CA LYS A 6 6.689 -1.358 -3.299 1.00 0.00 C ATOM 112 C LYS A 6 5.657 -2.289 -2.655 1.00 0.00 C ATOM 113 O LYS A 6 5.247 -3.272 -3.239 1.00 0.00 O ATOM 114 CB LYS A 6 7.950 -2.136 -3.675 1.00 0.00 C ATOM 115 CG LYS A 6 7.671 -2.993 -4.911 1.00 0.00 C ATOM 116 CD LYS A 6 7.738 -4.475 -4.532 1.00 0.00 C ATOM 117 CE LYS A 6 9.166 -4.831 -4.109 1.00 0.00 C ATOM 118 NZ LYS A 6 9.150 -6.306 -3.899 1.00 0.00 N ATOM 0 H LYS A 6 8.013 -0.552 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 6 6.213 -0.909 -4.171 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.770 -1.446 -3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.261 -2.768 -2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.688 -2.755 -5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.400 -2.773 -5.691 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.044 -4.685 -3.718 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.434 -5.092 -5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.887 -4.550 -4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.450 -4.306 -3.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.096 -6.625 -3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.460 -6.544 -3.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.883 -6.780 -4.785 1.00 0.00 H new ATOM 132 N LYS A 7 5.235 -1.991 -1.456 1.00 0.00 N ATOM 133 CA LYS A 7 4.234 -2.870 -0.788 1.00 0.00 C ATOM 134 C LYS A 7 3.182 -2.036 -0.051 1.00 0.00 C ATOM 135 O LYS A 7 2.326 -2.567 0.624 1.00 0.00 O ATOM 136 CB LYS A 7 5.042 -3.711 0.200 1.00 0.00 C ATOM 137 CG LYS A 7 5.791 -4.809 -0.559 1.00 0.00 C ATOM 138 CD LYS A 7 5.117 -6.158 -0.302 1.00 0.00 C ATOM 139 CE LYS A 7 3.790 -6.217 -1.061 1.00 0.00 C ATOM 140 NZ LYS A 7 4.165 -6.543 -2.465 1.00 0.00 N ATOM 0 H LYS A 7 5.538 -1.182 -0.913 1.00 0.00 H new ATOM 0 HA LYS A 7 3.692 -3.487 -1.505 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.748 -3.080 0.739 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.380 -4.155 0.943 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.795 -4.590 -1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.832 -4.843 -0.237 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.769 -6.970 -0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.944 -6.293 0.766 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.129 -6.976 -0.642 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.260 -5.266 -1.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.674 -5.896 -3.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.193 -6.438 -2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.890 -7.523 -2.679 1.00 0.00 H new ATOM 154 N ILE A 8 3.232 -0.737 -0.172 1.00 0.00 N ATOM 155 CA ILE A 8 2.220 0.109 0.526 1.00 0.00 C ATOM 156 C ILE A 8 0.894 0.087 -0.242 1.00 0.00 C ATOM 157 O ILE A 8 -0.095 0.643 0.190 1.00 0.00 O ATOM 158 CB ILE A 8 2.816 1.515 0.522 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.902 1.607 1.595 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.720 2.541 0.818 1.00 0.00 C ATOM 161 CD1 ILE A 8 3.268 1.429 2.977 1.00 0.00 C ATOM 0 H ILE A 8 3.925 -0.227 -0.720 1.00 0.00 H new ATOM 0 HA ILE A 8 2.009 -0.244 1.536 1.00 0.00 H new ATOM 0 HB ILE A 8 3.248 1.722 -0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.659 0.841 1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.406 2.571 1.536 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.149 3.543 0.814 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.945 2.475 0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.285 2.336 1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.041 1.494 3.743 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.527 2.212 3.141 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.784 0.454 3.032 1.00 0.00 H new ATOM 173 N GLY A 9 0.872 -0.545 -1.382 1.00 0.00 N ATOM 174 CA GLY A 9 -0.384 -0.597 -2.184 1.00 0.00 C ATOM 175 C GLY A 9 -1.226 -1.803 -1.763 1.00 0.00 C ATOM 176 O GLY A 9 -2.050 -2.287 -2.513 1.00 0.00 O ATOM 0 H GLY A 9 1.670 -1.029 -1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.954 0.321 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.145 -0.663 -3.245 1.00 0.00 H new ATOM 180 N ILE A 10 -1.032 -2.291 -0.569 1.00 0.00 N ATOM 181 CA ILE A 10 -1.831 -3.463 -0.110 1.00 0.00 C ATOM 182 C ILE A 10 -2.463 -3.168 1.247 1.00 0.00 C ATOM 183 O ILE A 10 -3.615 -3.466 1.490 1.00 0.00 O ATOM 184 CB ILE A 10 -0.838 -4.612 -0.005 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.599 -5.925 0.189 1.00 0.00 C ATOM 186 CG2 ILE A 10 0.073 -4.366 1.189 1.00 0.00 C ATOM 187 CD1 ILE A 10 -2.303 -6.302 -1.117 1.00 0.00 C ATOM 0 H ILE A 10 -0.358 -1.931 0.107 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.646 -3.699 -0.795 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.242 -4.675 -0.916 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.911 -6.717 0.486 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.329 -5.820 0.991 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.789 -5.183 1.275 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.609 -3.427 1.051 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.526 -4.312 2.098 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.846 -7.237 -0.981 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.003 -5.513 -1.394 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.562 -6.424 -1.907 1.00 0.00 H new ATOM 199 N GLY A 11 -1.719 -2.566 2.123 1.00 0.00 N ATOM 200 CA GLY A 11 -2.272 -2.226 3.463 1.00 0.00 C ATOM 201 C GLY A 11 -3.301 -1.130 3.270 1.00 0.00 C ATOM 202 O GLY A 11 -4.432 -1.226 3.705 1.00 0.00 O ATOM 0 H GLY A 11 -0.748 -2.292 1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.728 -3.103 3.923 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.478 -1.892 4.131 1.00 0.00 H new ATOM 206 N LYS A 12 -2.919 -0.107 2.578 1.00 0.00 N ATOM 207 CA LYS A 12 -3.873 0.995 2.291 1.00 0.00 C ATOM 208 C LYS A 12 -4.842 0.517 1.214 1.00 0.00 C ATOM 209 O LYS A 12 -5.864 1.120 0.957 1.00 0.00 O ATOM 210 CB LYS A 12 -3.019 2.157 1.778 1.00 0.00 C ATOM 211 CG LYS A 12 -2.050 2.603 2.873 1.00 0.00 C ATOM 212 CD LYS A 12 -2.764 3.572 3.816 1.00 0.00 C ATOM 213 CE LYS A 12 -1.811 3.992 4.935 1.00 0.00 C ATOM 214 NZ LYS A 12 -2.689 4.251 6.109 1.00 0.00 N ATOM 0 H LYS A 12 -1.982 0.019 2.194 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.453 1.299 3.162 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.465 1.851 0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.658 2.989 1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.688 1.738 3.428 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.179 3.085 2.429 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.103 4.449 3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.651 3.098 4.238 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.085 3.208 5.150 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.247 4.883 4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.107 4.545 6.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.366 5.006 5.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.208 3.383 6.352 1.00 0.00 H new ATOM 228 N PHE A 13 -4.515 -0.584 0.594 1.00 0.00 N ATOM 229 CA PHE A 13 -5.388 -1.151 -0.463 1.00 0.00 C ATOM 230 C PHE A 13 -6.691 -1.628 0.154 1.00 0.00 C ATOM 231 O PHE A 13 -7.770 -1.295 -0.295 1.00 0.00 O ATOM 232 CB PHE A 13 -4.585 -2.327 -1.017 1.00 0.00 C ATOM 233 CG PHE A 13 -4.897 -2.522 -2.475 1.00 0.00 C ATOM 234 CD1 PHE A 13 -4.576 -1.521 -3.394 1.00 0.00 C ATOM 235 CD2 PHE A 13 -5.506 -3.705 -2.905 1.00 0.00 C ATOM 236 CE1 PHE A 13 -4.866 -1.699 -4.751 1.00 0.00 C ATOM 237 CE2 PHE A 13 -5.798 -3.886 -4.263 1.00 0.00 C ATOM 238 CZ PHE A 13 -5.478 -2.882 -5.186 1.00 0.00 C ATOM 0 H PHE A 13 -3.667 -1.119 0.781 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.650 -0.431 -1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.519 -2.143 -0.886 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.823 -3.234 -0.461 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.104 -0.610 -3.057 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.751 -4.478 -2.191 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.618 -0.925 -5.463 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.269 -4.798 -4.598 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.703 -3.020 -6.233 1.00 0.00 H new ATOM 248 N LEU A 14 -6.592 -2.396 1.190 1.00 0.00 N ATOM 249 CA LEU A 14 -7.823 -2.891 1.857 1.00 0.00 C ATOM 250 C LEU A 14 -8.575 -1.710 2.445 1.00 0.00 C ATOM 251 O LEU A 14 -9.789 -1.695 2.505 1.00 0.00 O ATOM 252 CB LEU A 14 -7.348 -3.855 2.949 1.00 0.00 C ATOM 253 CG LEU A 14 -7.223 -5.277 2.382 1.00 0.00 C ATOM 254 CD1 LEU A 14 -8.403 -5.585 1.450 1.00 0.00 C ATOM 255 CD2 LEU A 14 -5.913 -5.395 1.599 1.00 0.00 C ATOM 0 H LEU A 14 -5.714 -2.705 1.607 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.501 -3.399 1.171 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.386 -3.526 3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.051 -3.848 3.782 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.229 -5.990 3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.301 -6.596 1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.337 -5.505 2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.410 -4.873 0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.820 -6.403 1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.912 -4.674 0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.073 -5.192 2.263 1.00 0.00 H new ATOM 267 N HIS A 15 -7.863 -0.701 2.838 1.00 0.00 N ATOM 268 CA HIS A 15 -8.541 0.506 3.376 1.00 0.00 C ATOM 269 C HIS A 15 -9.263 1.181 2.223 1.00 0.00 C ATOM 270 O HIS A 15 -10.250 1.869 2.395 1.00 0.00 O ATOM 271 CB HIS A 15 -7.428 1.393 3.937 1.00 0.00 C ATOM 272 CG HIS A 15 -6.523 0.569 4.809 1.00 0.00 C ATOM 273 ND1 HIS A 15 -6.886 -0.684 5.278 1.00 0.00 N ATOM 274 CD2 HIS A 15 -5.266 0.806 5.307 1.00 0.00 C ATOM 275 CE1 HIS A 15 -5.865 -1.150 6.020 1.00 0.00 C ATOM 276 NE2 HIS A 15 -4.853 -0.281 6.071 1.00 0.00 N ATOM 0 H HIS A 15 -6.844 -0.657 2.812 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.272 0.288 4.155 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.858 1.839 3.122 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.857 2.213 4.512 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.686 1.700 5.132 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.864 -2.110 6.514 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.967 -0.390 6.564 1.00 0.00 H new ATOM 284 N SER A 16 -8.791 0.942 1.035 1.00 0.00 N ATOM 285 CA SER A 16 -9.454 1.513 -0.161 1.00 0.00 C ATOM 286 C SER A 16 -10.653 0.639 -0.490 1.00 0.00 C ATOM 287 O SER A 16 -11.658 1.093 -1.001 1.00 0.00 O ATOM 288 CB SER A 16 -8.414 1.442 -1.275 1.00 0.00 C ATOM 289 OG SER A 16 -8.724 2.410 -2.269 1.00 0.00 O ATOM 0 H SER A 16 -7.968 0.371 0.842 1.00 0.00 H new ATOM 0 HA SER A 16 -9.800 2.537 -0.019 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.418 1.625 -0.871 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.402 0.444 -1.714 1.00 0.00 H new ATOM 0 HG SER A 16 -9.690 2.410 -2.436 1.00 0.00 H new ATOM 295 N ALA A 17 -10.549 -0.618 -0.172 1.00 0.00 N ATOM 296 CA ALA A 17 -11.676 -1.550 -0.428 1.00 0.00 C ATOM 297 C ALA A 17 -12.846 -1.164 0.466 1.00 0.00 C ATOM 298 O ALA A 17 -13.998 -1.354 0.129 1.00 0.00 O ATOM 299 CB ALA A 17 -11.141 -2.933 -0.060 1.00 0.00 C ATOM 0 H ALA A 17 -9.726 -1.042 0.257 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.027 -1.525 -1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.919 -3.679 -0.223 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.278 -3.167 -0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.844 -2.941 0.989 1.00 0.00 H new ATOM 305 N LYS A 18 -12.549 -0.597 1.596 1.00 0.00 N ATOM 306 CA LYS A 18 -13.626 -0.162 2.519 1.00 0.00 C ATOM 307 C LYS A 18 -14.264 1.107 1.962 1.00 0.00 C ATOM 308 O LYS A 18 -15.381 1.460 2.286 1.00 0.00 O ATOM 309 CB LYS A 18 -12.919 0.108 3.848 1.00 0.00 C ATOM 310 CG LYS A 18 -13.943 0.537 4.896 1.00 0.00 C ATOM 311 CD LYS A 18 -14.818 -0.660 5.276 1.00 0.00 C ATOM 312 CE LYS A 18 -16.295 -0.274 5.157 1.00 0.00 C ATOM 313 NZ LYS A 18 -16.806 -0.276 6.556 1.00 0.00 N ATOM 0 H LYS A 18 -11.600 -0.415 1.922 1.00 0.00 H new ATOM 0 HA LYS A 18 -14.420 -0.899 2.641 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.396 -0.788 4.182 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.167 0.887 3.720 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.435 0.924 5.779 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -14.563 1.344 4.505 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.599 -1.505 4.624 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -14.595 -0.977 6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.411 0.707 4.696 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.840 -0.985 4.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -17.814 -0.020 6.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -16.689 -1.224 6.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -16.273 0.415 7.121 1.00 0.00 H new ATOM 327 N LYS A 19 -13.552 1.781 1.108 1.00 0.00 N ATOM 328 CA LYS A 19 -14.082 3.023 0.487 1.00 0.00 C ATOM 329 C LYS A 19 -14.912 2.669 -0.742 1.00 0.00 C ATOM 330 O LYS A 19 -15.745 3.430 -1.191 1.00 0.00 O ATOM 331 CB LYS A 19 -12.839 3.813 0.084 1.00 0.00 C ATOM 332 CG LYS A 19 -13.259 5.167 -0.480 1.00 0.00 C ATOM 333 CD LYS A 19 -12.958 6.262 0.548 1.00 0.00 C ATOM 334 CE LYS A 19 -14.089 7.293 0.549 1.00 0.00 C ATOM 335 NZ LYS A 19 -13.419 8.599 0.804 1.00 0.00 N ATOM 0 H LYS A 19 -12.612 1.521 0.809 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.727 3.590 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.188 3.952 0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.268 3.258 -0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.725 5.368 -1.409 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.322 5.160 -0.719 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.852 5.824 1.540 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.011 6.747 0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.618 7.300 -0.404 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.826 7.070 1.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.131 9.357 0.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.930 8.565 1.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.728 8.788 0.050 1.00 0.00 H new ATOM 349 N PHE A 20 -14.677 1.514 -1.286 1.00 0.00 N ATOM 350 CA PHE A 20 -15.435 1.077 -2.494 1.00 0.00 C ATOM 351 C PHE A 20 -16.317 -0.130 -2.162 1.00 0.00 C ATOM 352 O PHE A 20 -16.945 -0.701 -3.032 1.00 0.00 O ATOM 353 CB PHE A 20 -14.363 0.691 -3.511 1.00 0.00 C ATOM 354 CG PHE A 20 -13.405 1.844 -3.688 1.00 0.00 C ATOM 355 CD1 PHE A 20 -13.890 3.157 -3.711 1.00 0.00 C ATOM 356 CD2 PHE A 20 -12.034 1.601 -3.828 1.00 0.00 C ATOM 357 CE1 PHE A 20 -13.004 4.227 -3.875 1.00 0.00 C ATOM 358 CE2 PHE A 20 -11.147 2.673 -3.992 1.00 0.00 C ATOM 359 CZ PHE A 20 -11.633 3.986 -4.015 1.00 0.00 C ATOM 0 H PHE A 20 -13.987 0.844 -0.946 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.097 1.857 -2.870 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.826 -0.195 -3.172 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.825 0.437 -4.465 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.948 3.344 -3.602 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.660 0.588 -3.810 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.379 5.240 -3.894 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -10.089 2.487 -4.101 1.00 0.00 H new ATOM 0 HZ PHE A 20 -10.949 4.813 -4.141 1.00 0.00 H new HETATM 369 N NH2 A 21 -16.390 -0.549 -0.928 1.00 0.00 N TER 372 NH2 A 21