USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=5 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+ 146:sc= 0.00767 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -160:sc= 0.652 (180deg=0.542) USER MOD Single : A 6 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.031) 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= -0.0808 X(o=-0.081,f=-0.22) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0611) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.561 6.244 5.135 1.00 0.00 N ATOM 2 CA LYS A 1 7.902 4.975 4.430 1.00 0.00 C ATOM 3 C LYS A 1 8.359 5.268 2.999 1.00 0.00 C ATOM 4 O LYS A 1 7.834 6.139 2.334 1.00 0.00 O ATOM 5 CB LYS A 1 6.606 4.166 4.414 1.00 0.00 C ATOM 6 CG LYS A 1 6.640 3.120 5.529 1.00 0.00 C ATOM 7 CD LYS A 1 5.397 2.235 5.428 1.00 0.00 C ATOM 8 CE LYS A 1 4.689 2.195 6.784 1.00 0.00 C ATOM 9 NZ LYS A 1 5.339 1.082 7.535 1.00 0.00 N ATOM 0 H1 LYS A 1 6.774 6.075 5.793 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.390 6.580 5.666 1.00 0.00 H new ATOM 0 H3 LYS A 1 7.281 6.964 4.438 1.00 0.00 H new ATOM 0 HA LYS A 1 8.714 4.440 4.923 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.751 4.828 4.549 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.482 3.678 3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.541 2.512 5.446 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.674 3.610 6.502 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.722 2.623 4.665 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.679 1.227 5.123 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.798 3.142 7.312 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.620 2.017 6.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.903 0.997 8.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.214 0.191 7.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.354 1.281 7.641 1.00 0.00 H new ATOM 25 N TRP A 2 9.330 4.542 2.519 1.00 0.00 N ATOM 26 CA TRP A 2 9.816 4.774 1.131 1.00 0.00 C ATOM 27 C TRP A 2 9.757 3.467 0.331 1.00 0.00 C ATOM 28 O TRP A 2 9.383 3.452 -0.825 1.00 0.00 O ATOM 29 CB TRP A 2 11.258 5.254 1.292 1.00 0.00 C ATOM 30 CG TRP A 2 11.944 5.256 -0.037 1.00 0.00 C ATOM 31 CD1 TRP A 2 13.258 5.002 -0.226 1.00 0.00 C ATOM 32 CD2 TRP A 2 11.384 5.519 -1.358 1.00 0.00 C ATOM 33 NE1 TRP A 2 13.543 5.093 -1.576 1.00 0.00 N ATOM 34 CE2 TRP A 2 12.421 5.408 -2.315 1.00 0.00 C ATOM 35 CE3 TRP A 2 10.093 5.839 -1.817 1.00 0.00 C ATOM 36 CZ2 TRP A 2 12.186 5.608 -3.676 1.00 0.00 C ATOM 37 CZ3 TRP A 2 9.853 6.041 -3.186 1.00 0.00 C ATOM 38 CH2 TRP A 2 10.897 5.925 -4.113 1.00 0.00 C ATOM 0 H TRP A 2 9.808 3.798 3.028 1.00 0.00 H new ATOM 0 HA TRP A 2 9.210 5.501 0.591 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.271 6.257 1.720 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.792 4.604 1.986 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.970 4.766 0.551 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.469 4.945 -1.977 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.281 5.930 -1.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.994 5.518 -4.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.858 6.287 -3.526 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.706 6.080 -5.165 1.00 0.00 H new ATOM 49 N LYS A 3 10.110 2.367 0.943 1.00 0.00 N ATOM 50 CA LYS A 3 10.061 1.057 0.226 1.00 0.00 C ATOM 51 C LYS A 3 8.710 0.381 0.485 1.00 0.00 C ATOM 52 O LYS A 3 8.635 -0.801 0.761 1.00 0.00 O ATOM 53 CB LYS A 3 11.197 0.230 0.831 1.00 0.00 C ATOM 54 CG LYS A 3 12.176 -0.184 -0.270 1.00 0.00 C ATOM 55 CD LYS A 3 13.098 0.989 -0.607 1.00 0.00 C ATOM 56 CE LYS A 3 13.478 0.930 -2.088 1.00 0.00 C ATOM 57 NZ LYS A 3 14.164 2.223 -2.360 1.00 0.00 N ATOM 0 H LYS A 3 10.431 2.319 1.910 1.00 0.00 H new ATOM 0 HA LYS A 3 10.171 1.165 -0.853 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.716 0.811 1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.793 -0.655 1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.766 -1.040 0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.628 -0.496 -1.159 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.599 1.933 -0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.995 0.950 0.011 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.134 0.084 -2.294 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.596 0.811 -2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.153 2.413 -3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.671 2.990 -1.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 15.148 2.170 -2.028 1.00 0.00 H new ATOM 71 N LEU A 4 7.643 1.129 0.405 1.00 0.00 N ATOM 72 CA LEU A 4 6.294 0.544 0.656 1.00 0.00 C ATOM 73 C LEU A 4 5.889 -0.384 -0.488 1.00 0.00 C ATOM 74 O LEU A 4 4.874 -1.051 -0.432 1.00 0.00 O ATOM 75 CB LEU A 4 5.353 1.747 0.727 1.00 0.00 C ATOM 76 CG LEU A 4 5.209 2.361 -0.668 1.00 0.00 C ATOM 77 CD1 LEU A 4 4.060 1.679 -1.411 1.00 0.00 C ATOM 78 CD2 LEU A 4 4.916 3.858 -0.541 1.00 0.00 C ATOM 0 H LEU A 4 7.647 2.123 0.176 1.00 0.00 H new ATOM 0 HA LEU A 4 6.269 -0.054 1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.378 1.438 1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.744 2.488 1.424 1.00 0.00 H new ATOM 0 HG LEU A 4 6.136 2.218 -1.223 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.958 2.117 -2.404 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.269 0.613 -1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.133 1.820 -0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.814 4.294 -1.535 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.990 4.002 0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.736 4.346 -0.013 1.00 0.00 H new ATOM 90 N PHE A 5 6.674 -0.433 -1.523 1.00 0.00 N ATOM 91 CA PHE A 5 6.337 -1.319 -2.672 1.00 0.00 C ATOM 92 C PHE A 5 6.591 -2.782 -2.302 1.00 0.00 C ATOM 93 O PHE A 5 6.284 -3.687 -3.053 1.00 0.00 O ATOM 94 CB PHE A 5 7.268 -0.872 -3.796 1.00 0.00 C ATOM 95 CG PHE A 5 7.017 -1.715 -5.020 1.00 0.00 C ATOM 96 CD1 PHE A 5 5.714 -1.865 -5.509 1.00 0.00 C ATOM 97 CD2 PHE A 5 8.086 -2.344 -5.667 1.00 0.00 C ATOM 98 CE1 PHE A 5 5.480 -2.647 -6.646 1.00 0.00 C ATOM 99 CE2 PHE A 5 7.853 -3.125 -6.804 1.00 0.00 C ATOM 100 CZ PHE A 5 6.550 -3.277 -7.294 1.00 0.00 C ATOM 0 H PHE A 5 7.536 0.102 -1.626 1.00 0.00 H new ATOM 0 HA PHE A 5 5.289 -1.247 -2.962 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.100 0.180 -4.025 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.307 -0.968 -3.482 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.890 -1.378 -5.009 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.091 -2.227 -5.289 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.475 -2.765 -7.023 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.678 -3.611 -7.304 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.370 -3.880 -8.172 1.00 0.00 H new ATOM 110 N LYS A 6 7.150 -3.017 -1.148 1.00 0.00 N ATOM 111 CA LYS A 6 7.427 -4.422 -0.724 1.00 0.00 C ATOM 112 C LYS A 6 6.899 -4.677 0.689 1.00 0.00 C ATOM 113 O LYS A 6 6.748 -5.806 1.112 1.00 0.00 O ATOM 114 CB LYS A 6 8.948 -4.556 -0.756 1.00 0.00 C ATOM 115 CG LYS A 6 9.371 -5.254 -2.048 1.00 0.00 C ATOM 116 CD LYS A 6 10.870 -5.553 -1.998 1.00 0.00 C ATOM 117 CE LYS A 6 11.145 -6.902 -2.665 1.00 0.00 C ATOM 118 NZ LYS A 6 11.066 -6.628 -4.127 1.00 0.00 N ATOM 0 H LYS A 6 7.428 -2.299 -0.479 1.00 0.00 H new ATOM 0 HA LYS A 6 6.937 -5.145 -1.376 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.412 -3.572 -0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.292 -5.126 0.107 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.809 -6.179 -2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.144 -4.622 -2.907 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.426 -4.765 -2.506 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.214 -5.570 -0.964 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.126 -7.288 -2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.412 -7.649 -2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.362 -7.259 -4.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.785 -5.638 -4.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.996 -6.795 -4.562 1.00 0.00 H new ATOM 132 N LYS A 7 6.614 -3.641 1.418 1.00 0.00 N ATOM 133 CA LYS A 7 6.092 -3.821 2.803 1.00 0.00 C ATOM 134 C LYS A 7 4.739 -3.127 2.942 1.00 0.00 C ATOM 135 O LYS A 7 4.402 -2.588 3.977 1.00 0.00 O ATOM 136 CB LYS A 7 7.130 -3.160 3.702 1.00 0.00 C ATOM 137 CG LYS A 7 7.186 -1.661 3.405 1.00 0.00 C ATOM 138 CD LYS A 7 7.690 -0.915 4.642 1.00 0.00 C ATOM 139 CE LYS A 7 9.101 -0.381 4.380 1.00 0.00 C ATOM 140 NZ LYS A 7 10.012 -1.493 4.769 1.00 0.00 N ATOM 0 H LYS A 7 6.719 -2.672 1.117 1.00 0.00 H new ATOM 0 HA LYS A 7 5.941 -4.869 3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.876 -3.324 4.749 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.109 -3.611 3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.846 -1.471 2.559 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.197 -1.297 3.126 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.017 -0.092 4.882 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.697 -1.582 5.504 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.233 -0.111 3.332 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.299 0.516 4.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.999 -1.202 4.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.869 -1.724 5.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.805 -2.331 4.189 1.00 0.00 H new ATOM 154 N ILE A 8 3.968 -3.138 1.896 1.00 0.00 N ATOM 155 CA ILE A 8 2.630 -2.481 1.934 1.00 0.00 C ATOM 156 C ILE A 8 1.810 -3.006 3.122 1.00 0.00 C ATOM 157 O ILE A 8 1.573 -4.192 3.236 1.00 0.00 O ATOM 158 CB ILE A 8 1.981 -2.855 0.595 1.00 0.00 C ATOM 159 CG1 ILE A 8 0.917 -1.817 0.231 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.331 -4.239 0.686 1.00 0.00 C ATOM 161 CD1 ILE A 8 0.831 -1.696 -1.292 1.00 0.00 C ATOM 0 H ILE A 8 4.206 -3.577 1.007 1.00 0.00 H new ATOM 0 HA ILE A 8 2.693 -1.401 2.065 1.00 0.00 H new ATOM 0 HB ILE A 8 2.753 -2.875 -0.174 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.050 -2.111 0.639 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.168 -0.852 0.671 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.875 -4.490 -0.271 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.090 -4.982 0.933 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.565 -4.231 1.462 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.074 -0.957 -1.556 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.797 -1.383 -1.687 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.560 -2.662 -1.719 1.00 0.00 H new ATOM 173 N PRO A 9 1.403 -2.099 3.971 1.00 0.00 N ATOM 174 CA PRO A 9 0.603 -2.476 5.160 1.00 0.00 C ATOM 175 C PRO A 9 -0.849 -2.755 4.761 1.00 0.00 C ATOM 176 O PRO A 9 -1.384 -2.137 3.862 1.00 0.00 O ATOM 177 CB PRO A 9 0.688 -1.243 6.054 1.00 0.00 C ATOM 178 CG PRO A 9 0.959 -0.098 5.126 1.00 0.00 C ATOM 179 CD PRO A 9 1.650 -0.654 3.905 1.00 0.00 C ATOM 0 HA PRO A 9 0.965 -3.380 5.650 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.241 -1.092 6.604 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.483 -1.347 6.793 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.029 0.397 4.847 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.585 0.650 5.613 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.245 -0.223 2.989 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.717 -0.432 3.917 1.00 0.00 H new ATOM 187 N LYS A 10 -1.494 -3.679 5.423 1.00 0.00 N ATOM 188 CA LYS A 10 -2.912 -3.984 5.075 1.00 0.00 C ATOM 189 C LYS A 10 -3.747 -2.710 5.147 1.00 0.00 C ATOM 190 O LYS A 10 -4.767 -2.579 4.499 1.00 0.00 O ATOM 191 CB LYS A 10 -3.380 -4.989 6.128 1.00 0.00 C ATOM 192 CG LYS A 10 -2.936 -6.399 5.734 1.00 0.00 C ATOM 193 CD LYS A 10 -3.604 -7.417 6.660 1.00 0.00 C ATOM 194 CE LYS A 10 -2.955 -7.352 8.045 1.00 0.00 C ATOM 195 NZ LYS A 10 -1.918 -8.425 8.046 1.00 0.00 N ATOM 0 H LYS A 10 -1.103 -4.233 6.185 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.013 -4.383 4.066 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.967 -4.727 7.102 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.465 -4.953 6.221 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.206 -6.601 4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.852 -6.484 5.803 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.671 -7.209 6.737 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.504 -8.421 6.247 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.509 -6.374 8.224 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.691 -7.516 8.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.433 -8.438 8.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.371 -9.346 7.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.226 -8.240 7.292 1.00 0.00 H new ATOM 209 N PHE A 11 -3.313 -1.771 5.930 1.00 0.00 N ATOM 210 CA PHE A 11 -4.066 -0.492 6.054 1.00 0.00 C ATOM 211 C PHE A 11 -4.055 0.237 4.716 1.00 0.00 C ATOM 212 O PHE A 11 -4.932 1.019 4.407 1.00 0.00 O ATOM 213 CB PHE A 11 -3.323 0.311 7.121 1.00 0.00 C ATOM 214 CG PHE A 11 -3.860 1.722 7.154 1.00 0.00 C ATOM 215 CD1 PHE A 11 -5.188 1.975 6.789 1.00 0.00 C ATOM 216 CD2 PHE A 11 -3.030 2.778 7.550 1.00 0.00 C ATOM 217 CE1 PHE A 11 -5.686 3.283 6.820 1.00 0.00 C ATOM 218 CE2 PHE A 11 -3.529 4.086 7.580 1.00 0.00 C ATOM 219 CZ PHE A 11 -4.856 4.339 7.215 1.00 0.00 C ATOM 0 H PHE A 11 -2.465 -1.831 6.494 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.110 -0.644 6.329 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.446 -0.159 8.097 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.255 0.322 6.905 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.828 1.161 6.483 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.006 2.584 7.832 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.711 3.477 6.539 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.889 4.901 7.885 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.240 5.348 7.238 1.00 0.00 H new ATOM 229 N LEU A 12 -3.070 -0.036 3.916 1.00 0.00 N ATOM 230 CA LEU A 12 -2.988 0.609 2.578 1.00 0.00 C ATOM 231 C LEU A 12 -3.807 -0.201 1.574 1.00 0.00 C ATOM 232 O LEU A 12 -4.089 0.243 0.478 1.00 0.00 O ATOM 233 CB LEU A 12 -1.503 0.593 2.213 1.00 0.00 C ATOM 234 CG LEU A 12 -1.065 1.991 1.768 1.00 0.00 C ATOM 235 CD1 LEU A 12 0.084 2.475 2.656 1.00 0.00 C ATOM 236 CD2 LEU A 12 -0.591 1.935 0.314 1.00 0.00 C ATOM 0 H LEU A 12 -2.311 -0.683 4.131 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.384 1.624 2.574 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.911 0.272 3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.323 -0.126 1.414 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.906 2.679 1.854 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.395 3.470 2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.249 2.513 3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.925 1.787 2.570 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.279 2.929 -0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.250 1.246 0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.406 1.589 -0.321 1.00 0.00 H new ATOM 248 N HIS A 13 -4.201 -1.385 1.953 1.00 0.00 N ATOM 249 CA HIS A 13 -5.016 -2.234 1.039 1.00 0.00 C ATOM 250 C HIS A 13 -6.437 -1.692 0.980 1.00 0.00 C ATOM 251 O HIS A 13 -7.003 -1.491 -0.077 1.00 0.00 O ATOM 252 CB HIS A 13 -4.993 -3.631 1.663 1.00 0.00 C ATOM 253 CG HIS A 13 -5.541 -4.633 0.684 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.137 -4.672 -0.642 1.00 0.00 N ATOM 255 CD2 HIS A 13 -6.458 -5.646 0.825 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.802 -5.678 -1.240 1.00 0.00 C ATOM 257 NE2 HIS A 13 -6.621 -6.304 -0.390 1.00 0.00 N ATOM 0 H HIS A 13 -3.993 -1.803 2.860 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.630 -2.247 0.020 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.974 -3.899 1.940 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.585 -3.641 2.578 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.974 -5.894 1.741 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.688 -5.946 -2.280 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.234 -7.095 -0.589 1.00 0.00 H new ATOM 265 N SER A 14 -7.003 -1.437 2.117 1.00 0.00 N ATOM 266 CA SER A 14 -8.386 -0.885 2.160 1.00 0.00 C ATOM 267 C SER A 14 -8.376 0.557 1.656 1.00 0.00 C ATOM 268 O SER A 14 -9.404 1.135 1.365 1.00 0.00 O ATOM 269 CB SER A 14 -8.798 -0.937 3.631 1.00 0.00 C ATOM 270 OG SER A 14 -7.911 -0.131 4.396 1.00 0.00 O ATOM 0 H SER A 14 -6.569 -1.586 3.028 1.00 0.00 H new ATOM 0 HA SER A 14 -9.078 -1.446 1.532 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.822 -0.582 3.747 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.775 -1.966 3.991 1.00 0.00 H new ATOM 0 HG SER A 14 -8.173 -0.161 5.340 1.00 0.00 H new ATOM 276 N ALA A 15 -7.214 1.134 1.545 1.00 0.00 N ATOM 277 CA ALA A 15 -7.122 2.536 1.051 1.00 0.00 C ATOM 278 C ALA A 15 -7.264 2.549 -0.465 1.00 0.00 C ATOM 279 O ALA A 15 -7.766 3.486 -1.053 1.00 0.00 O ATOM 280 CB ALA A 15 -5.734 3.020 1.471 1.00 0.00 C ATOM 0 H ALA A 15 -6.322 0.696 1.775 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.905 3.177 1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.592 4.049 1.141 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.645 2.972 2.556 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.974 2.385 1.016 1.00 0.00 H new ATOM 286 N LYS A 16 -6.832 1.500 -1.092 1.00 0.00 N ATOM 287 CA LYS A 16 -6.942 1.410 -2.574 1.00 0.00 C ATOM 288 C LYS A 16 -8.314 0.858 -2.944 1.00 0.00 C ATOM 289 O LYS A 16 -8.886 1.188 -3.964 1.00 0.00 O ATOM 290 CB LYS A 16 -5.833 0.447 -2.999 1.00 0.00 C ATOM 291 CG LYS A 16 -4.602 1.243 -3.434 1.00 0.00 C ATOM 292 CD LYS A 16 -3.402 0.843 -2.571 1.00 0.00 C ATOM 293 CE LYS A 16 -2.647 -0.306 -3.245 1.00 0.00 C ATOM 294 NZ LYS A 16 -3.104 -1.538 -2.541 1.00 0.00 N ATOM 0 H LYS A 16 -6.403 0.692 -0.641 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.837 2.377 -3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.577 -0.216 -2.173 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.179 -0.184 -3.818 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.386 1.053 -4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.794 2.312 -3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.739 1.697 -2.434 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.739 0.539 -1.580 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.872 -0.354 -4.310 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.569 -0.177 -3.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.532 -2.349 -2.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.994 -1.412 -1.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.105 -1.714 -2.763 1.00 0.00 H new ATOM 308 N LYS A 17 -8.836 0.018 -2.106 1.00 0.00 N ATOM 309 CA LYS A 17 -10.176 -0.580 -2.362 1.00 0.00 C ATOM 310 C LYS A 17 -11.271 0.346 -1.830 1.00 0.00 C ATOM 311 O LYS A 17 -12.418 -0.036 -1.709 1.00 0.00 O ATOM 312 CB LYS A 17 -10.166 -1.901 -1.594 1.00 0.00 C ATOM 313 CG LYS A 17 -8.924 -2.707 -1.978 1.00 0.00 C ATOM 314 CD LYS A 17 -9.324 -3.826 -2.938 1.00 0.00 C ATOM 315 CE LYS A 17 -10.360 -4.728 -2.265 1.00 0.00 C ATOM 316 NZ LYS A 17 -10.187 -6.060 -2.909 1.00 0.00 N ATOM 0 H LYS A 17 -8.389 -0.287 -1.241 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.374 -0.728 -3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.171 -1.710 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.067 -2.472 -1.820 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.185 -2.057 -2.447 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.459 -3.127 -1.086 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.735 -3.404 -3.855 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.447 -4.409 -3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.194 -4.785 -1.189 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.370 -4.347 -2.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.864 -6.734 -2.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.358 -5.976 -3.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.218 -6.401 -2.747 1.00 0.00 H new ATOM 330 N PHE A 18 -10.922 1.558 -1.502 1.00 0.00 N ATOM 331 CA PHE A 18 -11.935 2.510 -0.966 1.00 0.00 C ATOM 332 C PHE A 18 -12.168 3.650 -1.961 1.00 0.00 C ATOM 333 O PHE A 18 -12.005 4.808 -1.631 1.00 0.00 O ATOM 334 CB PHE A 18 -11.320 3.041 0.329 1.00 0.00 C ATOM 335 CG PHE A 18 -12.185 4.142 0.889 1.00 0.00 C ATOM 336 CD1 PHE A 18 -13.527 3.890 1.196 1.00 0.00 C ATOM 337 CD2 PHE A 18 -11.644 5.415 1.104 1.00 0.00 C ATOM 338 CE1 PHE A 18 -14.329 4.912 1.719 1.00 0.00 C ATOM 339 CE2 PHE A 18 -12.445 6.437 1.626 1.00 0.00 C ATOM 340 CZ PHE A 18 -13.788 6.185 1.933 1.00 0.00 C ATOM 0 H PHE A 18 -9.976 1.932 -1.582 1.00 0.00 H new ATOM 0 HA PHE A 18 -12.903 2.038 -0.797 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -11.226 2.234 1.056 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.315 3.417 0.138 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -13.944 2.908 1.030 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.608 5.609 0.867 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -15.364 4.718 1.957 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -12.028 7.419 1.792 1.00 0.00 H new ATOM 0 HZ PHE A 18 -14.407 6.974 2.335 1.00 0.00 H new HETATM 350 N NH2 A 19 -12.545 3.366 -3.177 1.00 0.00 N TER 353 NH2 A 19