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 Set 1.1: A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 7 LYS NZ :NH3+ -150:sc= -0.198 (180deg=-1.39!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.903 K(o=-0.9,f=-0.25) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.0403) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.401 5.697 2.550 1.00 0.00 N ATOM 2 CA LYS A 1 -7.657 6.735 1.506 1.00 0.00 C ATOM 3 C LYS A 1 -8.282 6.096 0.262 1.00 0.00 C ATOM 4 O LYS A 1 -9.349 6.478 -0.175 1.00 0.00 O ATOM 5 CB LYS A 1 -6.283 7.317 1.174 1.00 0.00 C ATOM 6 CG LYS A 1 -6.425 8.801 0.836 1.00 0.00 C ATOM 7 CD LYS A 1 -5.197 9.559 1.341 1.00 0.00 C ATOM 8 CE LYS A 1 -3.971 9.143 0.526 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.456 10.408 -0.069 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.977 6.144 3.388 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.298 5.244 2.816 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.749 4.979 2.174 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.351 7.501 1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.608 7.189 2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.844 6.782 0.332 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.528 8.931 -0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.328 9.204 1.294 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.358 10.633 1.253 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.034 9.346 2.398 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.219 8.669 1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.237 8.423 -0.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.613 10.204 -0.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.190 10.833 -0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.204 11.072 0.691 1.00 0.00 H new ATOM 25 N TRP A 2 -7.621 5.130 -0.313 1.00 0.00 N ATOM 26 CA TRP A 2 -8.168 4.467 -1.532 1.00 0.00 C ATOM 27 C TRP A 2 -8.803 3.124 -1.170 1.00 0.00 C ATOM 28 O TRP A 2 -9.051 2.831 -0.017 1.00 0.00 O ATOM 29 CB TRP A 2 -6.956 4.254 -2.438 1.00 0.00 C ATOM 30 CG TRP A 2 -6.916 5.326 -3.478 1.00 0.00 C ATOM 31 CD1 TRP A 2 -6.977 6.654 -3.227 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.811 5.186 -4.923 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.916 7.338 -4.429 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.812 6.476 -5.503 1.00 0.00 C ATOM 35 CE3 TRP A 2 -6.714 4.074 -5.778 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -6.722 6.656 -6.884 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -6.622 4.252 -7.168 1.00 0.00 C ATOM 38 CH2 TRP A 2 -6.626 5.540 -7.720 1.00 0.00 C ATOM 0 H TRP A 2 -6.723 4.769 0.009 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.943 5.064 -2.012 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -6.040 4.271 -1.848 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.011 3.274 -2.912 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.060 7.106 -2.250 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.944 8.354 -4.511 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -6.710 3.077 -5.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -6.727 7.651 -7.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.548 3.391 -7.816 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.555 5.670 -8.790 1.00 0.00 H new ATOM 49 N LYS A 3 -9.062 2.304 -2.150 1.00 0.00 N ATOM 50 CA LYS A 3 -9.674 0.974 -1.870 1.00 0.00 C ATOM 51 C LYS A 3 -8.593 -0.014 -1.436 1.00 0.00 C ATOM 52 O LYS A 3 -8.515 -1.124 -1.924 1.00 0.00 O ATOM 53 CB LYS A 3 -10.300 0.534 -3.193 1.00 0.00 C ATOM 54 CG LYS A 3 -11.191 1.652 -3.733 1.00 0.00 C ATOM 55 CD LYS A 3 -12.031 1.119 -4.894 1.00 0.00 C ATOM 56 CE LYS A 3 -13.279 1.987 -5.062 1.00 0.00 C ATOM 57 NZ LYS A 3 -14.321 1.325 -4.229 1.00 0.00 N ATOM 0 H LYS A 3 -8.876 2.497 -3.134 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.412 1.018 -1.069 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.519 0.296 -3.915 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.886 -0.373 -3.046 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.841 2.028 -2.942 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.579 2.490 -4.067 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.445 1.124 -5.813 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.317 0.085 -4.705 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.097 3.009 -4.729 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -13.584 2.042 -6.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -15.209 1.862 -4.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.477 0.356 -4.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -14.005 1.293 -3.239 1.00 0.00 H new ATOM 71 N LEU A 4 -7.756 0.386 -0.522 1.00 0.00 N ATOM 72 CA LEU A 4 -6.672 -0.518 -0.048 1.00 0.00 C ATOM 73 C LEU A 4 -7.257 -1.706 0.717 1.00 0.00 C ATOM 74 O LEU A 4 -6.549 -2.609 1.111 1.00 0.00 O ATOM 75 CB LEU A 4 -5.823 0.345 0.882 1.00 0.00 C ATOM 76 CG LEU A 4 -6.676 0.793 2.069 1.00 0.00 C ATOM 77 CD1 LEU A 4 -6.447 -0.152 3.250 1.00 0.00 C ATOM 78 CD2 LEU A 4 -6.284 2.217 2.470 1.00 0.00 C ATOM 0 H LEU A 4 -7.776 1.305 -0.080 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.093 -0.931 -0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.958 -0.219 1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.441 1.213 0.345 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.729 0.772 1.788 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.056 0.168 4.096 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.728 -1.166 2.964 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.394 -0.133 3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.892 2.537 3.316 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.231 2.239 2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.450 2.890 1.629 1.00 0.00 H new ATOM 90 N PHE A 5 -8.540 -1.712 0.934 1.00 0.00 N ATOM 91 CA PHE A 5 -9.164 -2.838 1.673 1.00 0.00 C ATOM 92 C PHE A 5 -9.193 -4.083 0.796 1.00 0.00 C ATOM 93 O PHE A 5 -8.959 -5.188 1.247 1.00 0.00 O ATOM 94 CB PHE A 5 -10.575 -2.350 1.981 1.00 0.00 C ATOM 95 CG PHE A 5 -10.555 -1.507 3.233 1.00 0.00 C ATOM 96 CD1 PHE A 5 -9.878 -0.281 3.240 1.00 0.00 C ATOM 97 CD2 PHE A 5 -11.213 -1.949 4.386 1.00 0.00 C ATOM 98 CE1 PHE A 5 -9.860 0.502 4.401 1.00 0.00 C ATOM 99 CE2 PHE A 5 -11.195 -1.166 5.546 1.00 0.00 C ATOM 100 CZ PHE A 5 -10.519 0.060 5.554 1.00 0.00 C ATOM 0 H PHE A 5 -9.185 -0.982 0.630 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.620 -3.109 2.578 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.960 -1.768 1.144 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.244 -3.200 2.113 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.370 0.061 2.350 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.735 -2.895 4.381 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.337 1.447 4.407 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -11.703 -1.508 6.436 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.506 0.664 6.449 1.00 0.00 H new ATOM 110 N LYS A 6 -9.460 -3.903 -0.456 1.00 0.00 N ATOM 111 CA LYS A 6 -9.489 -5.063 -1.390 1.00 0.00 C ATOM 112 C LYS A 6 -8.055 -5.517 -1.688 1.00 0.00 C ATOM 113 O LYS A 6 -7.828 -6.467 -2.409 1.00 0.00 O ATOM 114 CB LYS A 6 -10.173 -4.537 -2.654 1.00 0.00 C ATOM 115 CG LYS A 6 -11.646 -4.244 -2.353 1.00 0.00 C ATOM 116 CD LYS A 6 -12.119 -3.061 -3.201 1.00 0.00 C ATOM 117 CE LYS A 6 -13.530 -3.339 -3.725 1.00 0.00 C ATOM 118 NZ LYS A 6 -14.369 -2.237 -3.175 1.00 0.00 N ATOM 0 H LYS A 6 -9.662 -2.999 -0.883 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.018 -5.924 -0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.674 -3.632 -3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.094 -5.271 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.253 -5.124 -2.567 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.773 -4.019 -1.294 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.114 -2.148 -2.605 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.435 -2.901 -4.035 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.552 -3.346 -4.815 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.890 -4.313 -3.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.352 -2.358 -3.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.334 -2.260 -2.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.007 -1.323 -3.514 1.00 0.00 H new ATOM 132 N LYS A 7 -7.088 -4.840 -1.126 1.00 0.00 N ATOM 133 CA LYS A 7 -5.666 -5.221 -1.358 1.00 0.00 C ATOM 134 C LYS A 7 -4.816 -4.834 -0.146 1.00 0.00 C ATOM 135 O LYS A 7 -3.637 -4.565 -0.259 1.00 0.00 O ATOM 136 CB LYS A 7 -5.231 -4.429 -2.588 1.00 0.00 C ATOM 137 CG LYS A 7 -5.701 -2.977 -2.466 1.00 0.00 C ATOM 138 CD LYS A 7 -6.539 -2.608 -3.692 1.00 0.00 C ATOM 139 CE LYS A 7 -5.631 -2.528 -4.922 1.00 0.00 C ATOM 140 NZ LYS A 7 -4.725 -1.376 -4.655 1.00 0.00 N ATOM 0 H LYS A 7 -7.224 -4.036 -0.514 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.547 -6.294 -1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.146 -4.462 -2.688 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.648 -4.881 -3.488 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.290 -2.849 -1.558 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.842 -2.311 -2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.320 -3.352 -3.850 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.038 -1.652 -3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.067 -3.451 -5.058 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.211 -2.372 -5.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.450 -0.934 -5.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.217 -0.677 -4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.874 -1.711 -4.160 1.00 0.00 H new ATOM 154 N ILE A 8 -5.408 -4.812 1.015 1.00 0.00 N ATOM 155 CA ILE A 8 -4.644 -4.452 2.245 1.00 0.00 C ATOM 156 C ILE A 8 -3.287 -5.148 2.233 1.00 0.00 C ATOM 157 O ILE A 8 -2.334 -4.693 2.834 1.00 0.00 O ATOM 158 CB ILE A 8 -5.490 -4.975 3.406 1.00 0.00 C ATOM 159 CG1 ILE A 8 -6.836 -4.251 3.430 1.00 0.00 C ATOM 160 CG2 ILE A 8 -4.756 -4.727 4.724 1.00 0.00 C ATOM 161 CD1 ILE A 8 -7.641 -4.716 4.645 1.00 0.00 C ATOM 0 H ILE A 8 -6.393 -5.029 1.167 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.463 -3.380 2.320 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.657 -6.044 3.277 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.681 -3.173 3.474 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.389 -4.457 2.513 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.359 -5.100 5.552 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.798 -5.246 4.710 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.587 -3.658 4.851 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.601 -4.201 4.664 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.807 -5.791 4.581 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.089 -4.488 5.557 1.00 0.00 H new ATOM 173 N GLY A 9 -3.196 -6.256 1.555 1.00 0.00 N ATOM 174 CA GLY A 9 -1.903 -6.995 1.503 1.00 0.00 C ATOM 175 C GLY A 9 -0.939 -6.273 0.563 1.00 0.00 C ATOM 176 O GLY A 9 -0.045 -5.570 0.991 1.00 0.00 O ATOM 0 H GLY A 9 -3.961 -6.683 1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.471 -7.063 2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.069 -8.015 1.157 1.00 0.00 H new ATOM 180 N ILE A 10 -1.116 -6.441 -0.716 1.00 0.00 N ATOM 181 CA ILE A 10 -0.218 -5.767 -1.696 1.00 0.00 C ATOM 182 C ILE A 10 -0.328 -4.251 -1.557 1.00 0.00 C ATOM 183 O ILE A 10 0.587 -3.515 -1.864 1.00 0.00 O ATOM 184 CB ILE A 10 -0.748 -6.202 -3.053 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.234 -5.784 -4.151 1.00 0.00 C ATOM 186 CG2 ILE A 10 -2.092 -5.519 -3.281 1.00 0.00 C ATOM 187 CD1 ILE A 10 1.299 -6.869 -4.323 1.00 0.00 C ATOM 0 H ILE A 10 -1.848 -7.019 -1.128 1.00 0.00 H new ATOM 0 HA ILE A 10 0.830 -6.028 -1.549 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.865 -7.285 -3.081 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.298 -5.629 -5.090 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.704 -4.836 -3.891 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.492 -5.817 -4.250 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.788 -5.814 -2.495 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.959 -4.437 -3.261 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.998 -6.572 -5.105 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.838 -7.002 -3.385 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.820 -7.808 -4.602 1.00 0.00 H new ATOM 199 N GLY A 11 -1.447 -3.787 -1.102 1.00 0.00 N ATOM 200 CA GLY A 11 -1.633 -2.320 -0.940 1.00 0.00 C ATOM 201 C GLY A 11 -0.402 -1.745 -0.270 1.00 0.00 C ATOM 202 O GLY A 11 -0.007 -0.619 -0.497 1.00 0.00 O ATOM 0 H GLY A 11 -2.248 -4.359 -0.833 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.789 -1.850 -1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.520 -2.116 -0.340 1.00 0.00 H new ATOM 206 N LYS A 12 0.200 -2.531 0.554 1.00 0.00 N ATOM 207 CA LYS A 12 1.427 -2.076 1.273 1.00 0.00 C ATOM 208 C LYS A 12 2.658 -2.312 0.403 1.00 0.00 C ATOM 209 O LYS A 12 3.679 -1.669 0.550 1.00 0.00 O ATOM 210 CB LYS A 12 1.489 -2.921 2.546 1.00 0.00 C ATOM 211 CG LYS A 12 2.249 -2.152 3.627 1.00 0.00 C ATOM 212 CD LYS A 12 1.370 -1.019 4.156 1.00 0.00 C ATOM 213 CE LYS A 12 1.240 -1.137 5.676 1.00 0.00 C ATOM 214 NZ LYS A 12 2.077 -0.032 6.221 1.00 0.00 N ATOM 0 H LYS A 12 -0.099 -3.482 0.771 1.00 0.00 H new ATOM 0 HA LYS A 12 1.400 -1.011 1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.482 -3.155 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.985 -3.870 2.342 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.525 -2.823 4.440 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.175 -1.748 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.804 -0.055 3.892 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.385 -1.063 3.692 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.202 -1.038 5.992 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.590 -2.108 6.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.038 -0.047 7.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.061 -0.156 5.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.716 0.880 5.875 1.00 0.00 H new ATOM 228 N PHE A 13 2.552 -3.225 -0.508 1.00 0.00 N ATOM 229 CA PHE A 13 3.690 -3.526 -1.418 1.00 0.00 C ATOM 230 C PHE A 13 4.059 -2.288 -2.216 1.00 0.00 C ATOM 231 O PHE A 13 5.199 -2.081 -2.580 1.00 0.00 O ATOM 232 CB PHE A 13 3.158 -4.620 -2.339 1.00 0.00 C ATOM 233 CG PHE A 13 4.181 -5.718 -2.477 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.268 -6.718 -1.504 1.00 0.00 C ATOM 235 CD2 PHE A 13 5.043 -5.734 -3.579 1.00 0.00 C ATOM 236 CE1 PHE A 13 5.218 -7.738 -1.631 1.00 0.00 C ATOM 237 CE2 PHE A 13 5.994 -6.753 -3.708 1.00 0.00 C ATOM 238 CZ PHE A 13 6.082 -7.755 -2.733 1.00 0.00 C ATOM 0 H PHE A 13 1.715 -3.786 -0.667 1.00 0.00 H new ATOM 0 HA PHE A 13 4.588 -3.836 -0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.229 -5.025 -1.938 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.926 -4.202 -3.319 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.602 -6.703 -0.654 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.975 -4.961 -4.330 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.285 -8.511 -0.880 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.659 -6.767 -4.559 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.816 -8.541 -2.831 1.00 0.00 H new ATOM 248 N LEU A 14 3.101 -1.461 -2.481 1.00 0.00 N ATOM 249 CA LEU A 14 3.396 -0.222 -3.249 1.00 0.00 C ATOM 250 C LEU A 14 4.097 0.771 -2.343 1.00 0.00 C ATOM 251 O LEU A 14 4.960 1.516 -2.763 1.00 0.00 O ATOM 252 CB LEU A 14 2.042 0.307 -3.722 1.00 0.00 C ATOM 253 CG LEU A 14 2.066 0.521 -5.242 1.00 0.00 C ATOM 254 CD1 LEU A 14 2.785 -0.647 -5.927 1.00 0.00 C ATOM 255 CD2 LEU A 14 0.629 0.604 -5.763 1.00 0.00 C ATOM 0 H LEU A 14 2.127 -1.583 -2.203 1.00 0.00 H new ATOM 0 HA LEU A 14 4.054 -0.400 -4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.254 -0.398 -3.458 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.812 1.246 -3.218 1.00 0.00 H new ATOM 0 HG LEU A 14 2.597 1.447 -5.464 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.796 -0.485 -7.005 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.809 -0.710 -5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.261 -1.577 -5.705 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.641 0.756 -6.842 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.105 -0.323 -5.533 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.116 1.439 -5.285 1.00 0.00 H new ATOM 267 N HIS A 15 3.765 0.755 -1.094 1.00 0.00 N ATOM 268 CA HIS A 15 4.453 1.665 -0.150 1.00 0.00 C ATOM 269 C HIS A 15 5.909 1.236 -0.081 1.00 0.00 C ATOM 270 O HIS A 15 6.790 2.005 0.249 1.00 0.00 O ATOM 271 CB HIS A 15 3.747 1.479 1.193 1.00 0.00 C ATOM 272 CG HIS A 15 2.404 2.155 1.143 1.00 0.00 C ATOM 273 ND1 HIS A 15 2.251 3.464 0.714 1.00 0.00 N ATOM 274 CD2 HIS A 15 1.142 1.716 1.459 1.00 0.00 C ATOM 275 CE1 HIS A 15 0.941 3.762 0.779 1.00 0.00 C ATOM 276 NE2 HIS A 15 0.220 2.732 1.228 1.00 0.00 N ATOM 0 H HIS A 15 3.050 0.154 -0.684 1.00 0.00 H new ATOM 0 HA HIS A 15 4.420 2.714 -0.445 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.626 0.418 1.410 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.351 1.901 1.996 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.901 0.731 1.831 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.523 4.718 0.502 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.789 2.697 1.371 1.00 0.00 H new ATOM 284 N SER A 16 6.163 0.008 -0.435 1.00 0.00 N ATOM 285 CA SER A 16 7.559 -0.489 -0.443 1.00 0.00 C ATOM 286 C SER A 16 8.226 -0.015 -1.725 1.00 0.00 C ATOM 287 O SER A 16 9.396 0.312 -1.753 1.00 0.00 O ATOM 288 CB SER A 16 7.446 -2.010 -0.416 1.00 0.00 C ATOM 289 OG SER A 16 8.631 -2.578 -0.957 1.00 0.00 O ATOM 0 H SER A 16 5.459 -0.673 -0.720 1.00 0.00 H new ATOM 0 HA SER A 16 8.152 -0.130 0.398 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.296 -2.357 0.606 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.579 -2.332 -0.992 1.00 0.00 H new ATOM 0 HG SER A 16 8.563 -3.555 -0.940 1.00 0.00 H new ATOM 295 N ALA A 17 7.474 0.043 -2.786 1.00 0.00 N ATOM 296 CA ALA A 17 8.047 0.520 -4.072 1.00 0.00 C ATOM 297 C ALA A 17 8.350 2.008 -3.956 1.00 0.00 C ATOM 298 O ALA A 17 9.159 2.552 -4.681 1.00 0.00 O ATOM 299 CB ALA A 17 6.968 0.260 -5.124 1.00 0.00 C ATOM 0 H ALA A 17 6.489 -0.219 -2.818 1.00 0.00 H new ATOM 0 HA ALA A 17 8.976 0.014 -4.336 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.325 0.589 -6.100 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.744 -0.806 -5.160 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.065 0.811 -4.863 1.00 0.00 H new ATOM 305 N LYS A 18 7.715 2.663 -3.029 1.00 0.00 N ATOM 306 CA LYS A 18 7.973 4.114 -2.833 1.00 0.00 C ATOM 307 C LYS A 18 9.261 4.284 -2.039 1.00 0.00 C ATOM 308 O LYS A 18 10.117 5.083 -2.364 1.00 0.00 O ATOM 309 CB LYS A 18 6.772 4.632 -2.038 1.00 0.00 C ATOM 310 CG LYS A 18 6.269 5.935 -2.661 1.00 0.00 C ATOM 311 CD LYS A 18 6.571 7.101 -1.717 1.00 0.00 C ATOM 312 CE LYS A 18 5.918 8.377 -2.254 1.00 0.00 C ATOM 313 NZ LYS A 18 4.514 8.327 -1.758 1.00 0.00 N ATOM 0 H LYS A 18 7.026 2.255 -2.396 1.00 0.00 H new ATOM 0 HA LYS A 18 8.089 4.657 -3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.976 3.887 -2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.056 4.799 -0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.750 6.099 -3.625 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.197 5.872 -2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.195 6.880 -0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.648 7.241 -1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.433 9.267 -1.892 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.951 8.410 -3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.879 8.740 -2.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.242 7.338 -1.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.439 8.868 -0.873 1.00 0.00 H new ATOM 327 N LYS A 19 9.397 3.518 -1.005 1.00 0.00 N ATOM 328 CA LYS A 19 10.625 3.591 -0.165 1.00 0.00 C ATOM 329 C LYS A 19 11.715 2.696 -0.750 1.00 0.00 C ATOM 330 O LYS A 19 12.837 2.677 -0.284 1.00 0.00 O ATOM 331 CB LYS A 19 10.194 3.093 1.215 1.00 0.00 C ATOM 332 CG LYS A 19 9.810 1.613 1.131 1.00 0.00 C ATOM 333 CD LYS A 19 10.194 0.909 2.436 1.00 0.00 C ATOM 334 CE LYS A 19 9.595 -0.499 2.452 1.00 0.00 C ATOM 335 NZ LYS A 19 10.590 -1.338 3.180 1.00 0.00 N ATOM 0 H LYS A 19 8.705 2.834 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 19 11.037 4.599 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.005 3.229 1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.348 3.678 1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.739 1.514 0.954 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.317 1.142 0.289 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.279 0.855 2.527 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.830 1.480 3.290 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.628 -0.510 2.954 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.433 -0.870 1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.247 -2.318 3.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.499 -1.315 2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.719 -0.967 4.143 1.00 0.00 H new ATOM 349 N PHE A 20 11.393 1.965 -1.775 1.00 0.00 N ATOM 350 CA PHE A 20 12.396 1.080 -2.408 1.00 0.00 C ATOM 351 C PHE A 20 13.734 1.813 -2.564 1.00 0.00 C ATOM 352 O PHE A 20 13.770 3.014 -2.749 1.00 0.00 O ATOM 353 CB PHE A 20 11.779 0.766 -3.768 1.00 0.00 C ATOM 354 CG PHE A 20 11.986 1.931 -4.714 1.00 0.00 C ATOM 355 CD1 PHE A 20 11.698 3.244 -4.305 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.470 1.695 -6.004 1.00 0.00 C ATOM 357 CE1 PHE A 20 11.894 4.310 -5.191 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.665 2.761 -6.889 1.00 0.00 C ATOM 359 CZ PHE A 20 12.377 4.069 -6.482 1.00 0.00 C ATOM 0 H PHE A 20 10.468 1.944 -2.204 1.00 0.00 H new ATOM 0 HA PHE A 20 12.612 0.184 -1.826 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.232 -0.134 -4.183 1.00 0.00 H new ATOM 0 HB3 PHE A 20 10.714 0.564 -3.655 1.00 0.00 H new ATOM 0 HD1 PHE A 20 11.326 3.431 -3.308 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.694 0.686 -6.319 1.00 0.00 H new ATOM 0 HE1 PHE A 20 11.672 5.319 -4.878 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.037 2.575 -7.885 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.528 4.892 -7.165 1.00 0.00 H new HETATM 369 N NH2 A 21 14.845 1.133 -2.496 1.00 0.00 N TER 372 NH2 A 21