USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 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 15 HIS : no HD1:sc= -0.482 X(o=-0.48,f=-0.13) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ -121:sc= -0.359 (180deg=-1.53!) USER MOD Single : A 1 LYS NZ :NH3+ -140:sc= -0.526 (180deg=-2.71!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -149:sc= -0.0408 (180deg=-0.169) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.178 2.844 2.468 1.00 0.00 N ATOM 2 CA LYS A 1 14.123 1.695 2.574 1.00 0.00 C ATOM 3 C LYS A 1 13.344 0.379 2.621 1.00 0.00 C ATOM 4 O LYS A 1 13.552 -0.445 3.489 1.00 0.00 O ATOM 5 CB LYS A 1 14.881 1.918 3.884 1.00 0.00 C ATOM 6 CG LYS A 1 15.735 3.184 3.776 1.00 0.00 C ATOM 7 CD LYS A 1 15.873 3.828 5.159 1.00 0.00 C ATOM 8 CE LYS A 1 17.344 4.159 5.428 1.00 0.00 C ATOM 9 NZ LYS A 1 18.079 2.887 5.183 1.00 0.00 N ATOM 0 H1 LYS A 1 13.382 3.382 1.602 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.201 2.488 2.433 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.291 3.464 3.295 1.00 0.00 H new ATOM 0 HA LYS A 1 14.799 1.636 1.721 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.177 2.012 4.711 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.514 1.058 4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.719 2.938 3.378 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.276 3.887 3.080 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.271 4.735 5.211 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.496 3.151 5.926 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.697 4.952 4.768 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.489 4.507 6.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.823 2.772 5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.417 2.087 5.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 18.512 2.913 4.238 1.00 0.00 H new ATOM 25 N TRP A 2 12.446 0.177 1.696 1.00 0.00 N ATOM 26 CA TRP A 2 11.655 -1.086 1.691 1.00 0.00 C ATOM 27 C TRP A 2 10.780 -1.169 0.441 1.00 0.00 C ATOM 28 O TRP A 2 10.940 -0.416 -0.498 1.00 0.00 O ATOM 29 CB TRP A 2 10.775 -1.011 2.935 1.00 0.00 C ATOM 30 CG TRP A 2 11.289 -1.953 3.973 1.00 0.00 C ATOM 31 CD1 TRP A 2 11.306 -1.700 5.298 1.00 0.00 C ATOM 32 CD2 TRP A 2 11.852 -3.286 3.802 1.00 0.00 C ATOM 33 NE1 TRP A 2 11.846 -2.788 5.955 1.00 0.00 N ATOM 34 CE2 TRP A 2 12.199 -3.792 5.077 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.096 -4.098 2.679 1.00 0.00 C ATOM 36 CZ2 TRP A 2 12.767 -5.055 5.234 1.00 0.00 C ATOM 37 CZ3 TRP A 2 12.668 -5.372 2.834 1.00 0.00 C ATOM 38 CH2 TRP A 2 13.002 -5.849 4.110 1.00 0.00 C ATOM 0 H TRP A 2 12.226 0.831 0.945 1.00 0.00 H new ATOM 0 HA TRP A 2 12.300 -1.965 1.690 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.767 0.007 3.326 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.746 -1.263 2.680 1.00 0.00 H new ATOM 0 HD1 TRP A 2 10.954 -0.794 5.769 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.969 -2.843 6.966 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.842 -3.740 1.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.024 -5.417 6.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.852 -5.987 1.966 1.00 0.00 H new ATOM 0 HH2 TRP A 2 13.441 -6.829 4.223 1.00 0.00 H new ATOM 49 N LYS A 3 9.848 -2.079 0.434 1.00 0.00 N ATOM 50 CA LYS A 3 8.947 -2.219 -0.746 1.00 0.00 C ATOM 51 C LYS A 3 7.767 -1.248 -0.622 1.00 0.00 C ATOM 52 O LYS A 3 6.627 -1.606 -0.838 1.00 0.00 O ATOM 53 CB LYS A 3 8.465 -3.671 -0.700 1.00 0.00 C ATOM 54 CG LYS A 3 9.667 -4.600 -0.509 1.00 0.00 C ATOM 55 CD LYS A 3 9.454 -5.887 -1.310 1.00 0.00 C ATOM 56 CE LYS A 3 9.984 -7.081 -0.511 1.00 0.00 C ATOM 57 NZ LYS A 3 10.367 -8.095 -1.535 1.00 0.00 N ATOM 0 H LYS A 3 9.670 -2.734 1.195 1.00 0.00 H new ATOM 0 HA LYS A 3 9.448 -1.988 -1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.755 -3.804 0.116 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.941 -3.921 -1.622 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.580 -4.102 -0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.794 -4.834 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.394 -6.022 -1.526 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.968 -5.820 -2.269 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.840 -6.797 0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.224 -7.472 0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.740 -8.943 -1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.532 -8.352 -2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.097 -7.698 -2.160 1.00 0.00 H new ATOM 71 N LEU A 4 8.038 -0.020 -0.265 1.00 0.00 N ATOM 72 CA LEU A 4 6.942 0.983 -0.116 1.00 0.00 C ATOM 73 C LEU A 4 6.632 1.655 -1.453 1.00 0.00 C ATOM 74 O LEU A 4 5.557 1.519 -1.999 1.00 0.00 O ATOM 75 CB LEU A 4 7.475 2.002 0.895 1.00 0.00 C ATOM 76 CG LEU A 4 6.642 3.285 0.825 1.00 0.00 C ATOM 77 CD1 LEU A 4 5.160 2.946 1.002 1.00 0.00 C ATOM 78 CD2 LEU A 4 7.080 4.236 1.940 1.00 0.00 C ATOM 0 H LEU A 4 8.975 0.333 -0.069 1.00 0.00 H new ATOM 0 HA LEU A 4 6.011 0.524 0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.434 1.585 1.901 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.521 2.224 0.684 1.00 0.00 H new ATOM 0 HG LEU A 4 6.792 3.761 -0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.569 3.861 0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.845 2.267 0.210 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.009 2.469 1.970 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.488 5.150 1.892 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.929 3.757 2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.135 4.480 1.817 1.00 0.00 H new ATOM 90 N PHE A 5 7.564 2.393 -1.965 1.00 0.00 N ATOM 91 CA PHE A 5 7.341 3.104 -3.258 1.00 0.00 C ATOM 92 C PHE A 5 7.111 2.110 -4.393 1.00 0.00 C ATOM 93 O PHE A 5 6.415 2.392 -5.349 1.00 0.00 O ATOM 94 CB PHE A 5 8.620 3.909 -3.494 1.00 0.00 C ATOM 95 CG PHE A 5 8.354 5.381 -3.267 1.00 0.00 C ATOM 96 CD1 PHE A 5 7.594 5.796 -2.168 1.00 0.00 C ATOM 97 CD2 PHE A 5 8.874 6.330 -4.157 1.00 0.00 C ATOM 98 CE1 PHE A 5 7.352 7.160 -1.959 1.00 0.00 C ATOM 99 CE2 PHE A 5 8.631 7.693 -3.948 1.00 0.00 C ATOM 100 CZ PHE A 5 7.870 8.108 -2.849 1.00 0.00 C ATOM 0 H PHE A 5 8.482 2.540 -1.545 1.00 0.00 H new ATOM 0 HA PHE A 5 6.457 3.741 -3.225 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.405 3.565 -2.821 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.978 3.748 -4.511 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.194 5.065 -1.481 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.462 6.010 -5.004 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.765 7.480 -1.111 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.031 8.424 -4.635 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.683 9.159 -2.688 1.00 0.00 H new ATOM 110 N LYS A 6 7.678 0.949 -4.294 1.00 0.00 N ATOM 111 CA LYS A 6 7.475 -0.062 -5.370 1.00 0.00 C ATOM 112 C LYS A 6 6.112 -0.738 -5.188 1.00 0.00 C ATOM 113 O LYS A 6 5.689 -1.539 -5.997 1.00 0.00 O ATOM 114 CB LYS A 6 8.622 -1.072 -5.217 1.00 0.00 C ATOM 115 CG LYS A 6 8.275 -2.108 -4.142 1.00 0.00 C ATOM 116 CD LYS A 6 9.512 -2.952 -3.820 1.00 0.00 C ATOM 117 CE LYS A 6 10.062 -3.577 -5.106 1.00 0.00 C ATOM 118 NZ LYS A 6 11.308 -2.818 -5.402 1.00 0.00 N ATOM 0 H LYS A 6 8.272 0.651 -3.520 1.00 0.00 H new ATOM 0 HA LYS A 6 7.482 0.383 -6.365 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.806 -1.572 -6.168 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.541 -0.552 -4.948 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.920 -1.607 -3.241 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.465 -2.750 -4.490 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.275 -2.331 -3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.254 -3.734 -3.106 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.269 -4.639 -4.971 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.345 -3.493 -5.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.456 -2.781 -6.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.222 -1.851 -5.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.118 -3.291 -4.953 1.00 0.00 H new ATOM 132 N LYS A 7 5.424 -0.415 -4.127 1.00 0.00 N ATOM 133 CA LYS A 7 4.090 -1.030 -3.882 1.00 0.00 C ATOM 134 C LYS A 7 3.251 -0.128 -2.971 1.00 0.00 C ATOM 135 O LYS A 7 2.488 -0.596 -2.150 1.00 0.00 O ATOM 136 CB LYS A 7 4.388 -2.364 -3.195 1.00 0.00 C ATOM 137 CG LYS A 7 4.681 -3.428 -4.256 1.00 0.00 C ATOM 138 CD LYS A 7 4.010 -4.746 -3.860 1.00 0.00 C ATOM 139 CE LYS A 7 5.016 -5.631 -3.119 1.00 0.00 C ATOM 140 NZ LYS A 7 4.461 -5.778 -1.745 1.00 0.00 N ATOM 0 H LYS A 7 5.730 0.251 -3.417 1.00 0.00 H new ATOM 0 HA LYS A 7 3.522 -1.166 -4.802 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.241 -2.258 -2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.539 -2.669 -2.584 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.313 -3.098 -5.228 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.757 -3.571 -4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.146 -4.550 -3.225 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.643 -5.260 -4.748 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.124 -6.600 -3.607 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.005 -5.173 -3.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.096 -6.373 -1.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.376 -4.841 -1.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.523 -6.223 -1.795 1.00 0.00 H new ATOM 154 N ILE A 8 3.381 1.165 -3.115 1.00 0.00 N ATOM 155 CA ILE A 8 2.588 2.097 -2.262 1.00 0.00 C ATOM 156 C ILE A 8 1.128 1.645 -2.220 1.00 0.00 C ATOM 157 O ILE A 8 0.398 1.943 -1.295 1.00 0.00 O ATOM 158 CB ILE A 8 2.706 3.456 -2.954 1.00 0.00 C ATOM 159 CG1 ILE A 8 4.164 3.920 -2.921 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.827 4.481 -2.234 1.00 0.00 C ATOM 161 CD1 ILE A 8 4.241 5.392 -3.334 1.00 0.00 C ATOM 0 H ILE A 8 4.002 1.615 -3.787 1.00 0.00 H new ATOM 0 HA ILE A 8 2.945 2.130 -1.233 1.00 0.00 H new ATOM 0 HB ILE A 8 2.376 3.363 -3.989 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.575 3.790 -1.920 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.766 3.310 -3.595 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.914 5.448 -2.730 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.788 4.152 -2.260 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.152 4.575 -1.198 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.279 5.723 -3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.846 5.508 -4.343 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.652 5.995 -2.643 1.00 0.00 H new ATOM 173 N GLY A 9 0.702 0.931 -3.223 1.00 0.00 N ATOM 174 CA GLY A 9 -0.712 0.454 -3.261 1.00 0.00 C ATOM 175 C GLY A 9 -1.068 -0.220 -1.933 1.00 0.00 C ATOM 176 O GLY A 9 -2.202 -0.198 -1.498 1.00 0.00 O ATOM 0 H GLY A 9 1.273 0.655 -4.022 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.383 1.293 -3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.846 -0.249 -4.083 1.00 0.00 H new ATOM 180 N ILE A 10 -0.106 -0.817 -1.285 1.00 0.00 N ATOM 181 CA ILE A 10 -0.382 -1.492 0.015 1.00 0.00 C ATOM 182 C ILE A 10 -1.030 -0.509 0.982 1.00 0.00 C ATOM 183 O ILE A 10 -1.915 -0.848 1.742 1.00 0.00 O ATOM 184 CB ILE A 10 0.990 -1.913 0.526 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.847 -2.577 1.897 1.00 0.00 C ATOM 186 CG2 ILE A 10 1.873 -0.672 0.647 1.00 0.00 C ATOM 187 CD1 ILE A 10 1.695 -3.848 1.936 1.00 0.00 C ATOM 0 H ILE A 10 0.863 -0.867 -1.601 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.062 -2.338 -0.086 1.00 0.00 H new ATOM 0 HB ILE A 10 1.441 -2.623 -0.168 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.165 -1.890 2.681 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.198 -2.818 2.089 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.859 -0.961 1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.972 -0.199 -0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.419 0.031 1.345 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.595 -4.323 2.912 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.356 -4.536 1.161 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.741 -3.593 1.762 1.00 0.00 H new ATOM 199 N GLY A 11 -0.593 0.708 0.943 1.00 0.00 N ATOM 200 CA GLY A 11 -1.174 1.742 1.843 1.00 0.00 C ATOM 201 C GLY A 11 -2.597 2.022 1.396 1.00 0.00 C ATOM 202 O GLY A 11 -3.503 2.177 2.190 1.00 0.00 O ATOM 0 H GLY A 11 0.147 1.040 0.324 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.162 1.395 2.876 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.579 2.654 1.806 1.00 0.00 H new ATOM 206 N LYS A 12 -2.787 2.068 0.120 1.00 0.00 N ATOM 207 CA LYS A 12 -4.147 2.315 -0.430 1.00 0.00 C ATOM 208 C LYS A 12 -4.928 1.002 -0.460 1.00 0.00 C ATOM 209 O LYS A 12 -6.119 0.977 -0.697 1.00 0.00 O ATOM 210 CB LYS A 12 -3.917 2.841 -1.846 1.00 0.00 C ATOM 211 CG LYS A 12 -3.103 4.134 -1.783 1.00 0.00 C ATOM 212 CD LYS A 12 -3.511 5.048 -2.940 1.00 0.00 C ATOM 213 CE LYS A 12 -2.266 5.697 -3.548 1.00 0.00 C ATOM 214 NZ LYS A 12 -2.635 5.985 -4.962 1.00 0.00 N ATOM 0 H LYS A 12 -2.055 1.945 -0.579 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.722 3.022 0.169 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.390 2.095 -2.441 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.873 3.024 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.272 4.637 -0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.038 3.909 -1.841 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.042 4.474 -3.700 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.197 5.817 -2.584 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.997 6.610 -3.016 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.406 5.030 -3.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.831 6.432 -5.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.880 5.097 -5.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.452 6.628 -4.983 1.00 0.00 H new ATOM 228 N PHE A 13 -4.260 -0.090 -0.208 1.00 0.00 N ATOM 229 CA PHE A 13 -4.952 -1.406 -0.207 1.00 0.00 C ATOM 230 C PHE A 13 -5.900 -1.473 0.979 1.00 0.00 C ATOM 231 O PHE A 13 -6.913 -2.143 0.952 1.00 0.00 O ATOM 232 CB PHE A 13 -3.835 -2.441 -0.067 1.00 0.00 C ATOM 233 CG PHE A 13 -3.578 -3.101 -1.400 1.00 0.00 C ATOM 234 CD1 PHE A 13 -3.614 -2.344 -2.576 1.00 0.00 C ATOM 235 CD2 PHE A 13 -3.298 -4.472 -1.457 1.00 0.00 C ATOM 236 CE1 PHE A 13 -3.371 -2.957 -3.811 1.00 0.00 C ATOM 237 CE2 PHE A 13 -3.055 -5.085 -2.691 1.00 0.00 C ATOM 238 CZ PHE A 13 -3.091 -4.328 -3.868 1.00 0.00 C ATOM 0 H PHE A 13 -3.262 -0.126 -0.002 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.543 -1.576 -1.107 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.925 -1.961 0.293 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.113 -3.192 0.673 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.829 -1.287 -2.531 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.270 -5.056 -0.549 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.399 -2.373 -4.719 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.840 -6.142 -2.735 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.903 -4.801 -4.820 1.00 0.00 H new ATOM 248 N LEU A 14 -5.580 -0.762 2.013 1.00 0.00 N ATOM 249 CA LEU A 14 -6.461 -0.751 3.210 1.00 0.00 C ATOM 250 C LEU A 14 -7.561 0.274 2.997 1.00 0.00 C ATOM 251 O LEU A 14 -8.618 0.207 3.592 1.00 0.00 O ATOM 252 CB LEU A 14 -5.547 -0.382 4.384 1.00 0.00 C ATOM 253 CG LEU A 14 -5.199 -1.630 5.223 1.00 0.00 C ATOM 254 CD1 LEU A 14 -5.311 -2.912 4.383 1.00 0.00 C ATOM 255 CD2 LEU A 14 -3.764 -1.503 5.739 1.00 0.00 C ATOM 0 H LEU A 14 -4.743 -0.184 2.085 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.950 -1.707 3.399 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.632 0.075 4.008 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.038 0.359 5.014 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.903 -1.693 6.052 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.060 -3.775 5.000 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.331 -3.016 4.012 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.622 -2.856 3.540 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.512 -2.382 6.333 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.079 -1.427 4.894 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.678 -0.610 6.358 1.00 0.00 H new ATOM 267 N HIS A 15 -7.338 1.190 2.107 1.00 0.00 N ATOM 268 CA HIS A 15 -8.393 2.184 1.802 1.00 0.00 C ATOM 269 C HIS A 15 -9.395 1.505 0.883 1.00 0.00 C ATOM 270 O HIS A 15 -10.563 1.840 0.844 1.00 0.00 O ATOM 271 CB HIS A 15 -7.681 3.349 1.108 1.00 0.00 C ATOM 272 CG HIS A 15 -8.679 4.168 0.338 1.00 0.00 C ATOM 273 ND1 HIS A 15 -9.776 4.758 0.945 1.00 0.00 N ATOM 274 CD2 HIS A 15 -8.756 4.509 -0.990 1.00 0.00 C ATOM 275 CE1 HIS A 15 -10.461 5.417 -0.007 1.00 0.00 C ATOM 276 NE2 HIS A 15 -9.883 5.298 -1.205 1.00 0.00 N ATOM 0 H HIS A 15 -6.472 1.294 1.578 1.00 0.00 H new ATOM 0 HA HIS A 15 -8.926 2.552 2.679 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.178 3.972 1.847 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.912 2.969 0.435 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.050 4.211 -1.751 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.368 5.974 0.175 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.199 5.699 -2.088 1.00 0.00 H new ATOM 284 N SER A 16 -8.938 0.508 0.179 1.00 0.00 N ATOM 285 CA SER A 16 -9.844 -0.261 -0.709 1.00 0.00 C ATOM 286 C SER A 16 -10.522 -1.332 0.130 1.00 0.00 C ATOM 287 O SER A 16 -11.668 -1.677 -0.075 1.00 0.00 O ATOM 288 CB SER A 16 -8.941 -0.885 -1.772 1.00 0.00 C ATOM 289 OG SER A 16 -9.667 -1.022 -2.987 1.00 0.00 O ATOM 0 H SER A 16 -7.968 0.193 0.183 1.00 0.00 H new ATOM 0 HA SER A 16 -10.618 0.348 -1.175 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.061 -0.261 -1.930 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.585 -1.859 -1.436 1.00 0.00 H new ATOM 0 HG SER A 16 -9.089 -1.421 -3.670 1.00 0.00 H new ATOM 295 N ALA A 17 -9.816 -1.836 1.099 1.00 0.00 N ATOM 296 CA ALA A 17 -10.405 -2.865 1.993 1.00 0.00 C ATOM 297 C ALA A 17 -11.456 -2.204 2.874 1.00 0.00 C ATOM 298 O ALA A 17 -12.331 -2.850 3.416 1.00 0.00 O ATOM 299 CB ALA A 17 -9.237 -3.390 2.829 1.00 0.00 C ATOM 0 H ALA A 17 -8.852 -1.578 1.311 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.891 -3.676 1.451 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.597 -4.157 3.516 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.482 -3.818 2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.799 -2.570 3.398 1.00 0.00 H new ATOM 305 N LYS A 18 -11.384 -0.910 3.002 1.00 0.00 N ATOM 306 CA LYS A 18 -12.390 -0.191 3.828 1.00 0.00 C ATOM 307 C LYS A 18 -13.674 -0.028 3.022 1.00 0.00 C ATOM 308 O LYS A 18 -14.740 0.199 3.559 1.00 0.00 O ATOM 309 CB LYS A 18 -11.763 1.168 4.134 1.00 0.00 C ATOM 310 CG LYS A 18 -11.284 1.192 5.586 1.00 0.00 C ATOM 311 CD LYS A 18 -11.177 2.640 6.068 1.00 0.00 C ATOM 312 CE LYS A 18 -9.863 3.248 5.573 1.00 0.00 C ATOM 313 NZ LYS A 18 -10.267 4.232 4.531 1.00 0.00 N ATOM 0 H LYS A 18 -10.673 -0.320 2.571 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.644 -0.723 4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.926 1.355 3.461 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.490 1.962 3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.979 0.638 6.218 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.316 0.698 5.668 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.021 3.221 5.697 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.219 2.676 7.157 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.321 3.732 6.385 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.204 2.484 5.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.420 4.693 4.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.775 3.741 3.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.888 4.951 4.954 1.00 0.00 H new ATOM 327 N LYS A 19 -13.572 -0.161 1.733 1.00 0.00 N ATOM 328 CA LYS A 19 -14.774 -0.035 0.866 1.00 0.00 C ATOM 329 C LYS A 19 -15.528 -1.358 0.850 1.00 0.00 C ATOM 330 O LYS A 19 -16.697 -1.425 0.527 1.00 0.00 O ATOM 331 CB LYS A 19 -14.223 0.288 -0.519 1.00 0.00 C ATOM 332 CG LYS A 19 -13.283 1.485 -0.413 1.00 0.00 C ATOM 333 CD LYS A 19 -14.112 2.765 -0.302 1.00 0.00 C ATOM 334 CE LYS A 19 -13.370 3.922 -0.979 1.00 0.00 C ATOM 335 NZ LYS A 19 -14.382 4.581 -1.856 1.00 0.00 N ATOM 0 H LYS A 19 -12.701 -0.353 1.238 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.469 0.730 1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.691 -0.574 -0.923 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.039 0.510 -1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.636 1.379 0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.634 1.532 -1.288 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.085 2.621 -0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.295 3.001 0.746 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.975 4.620 -0.242 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.523 3.559 -1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.943 5.383 -2.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.736 3.896 -2.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.174 4.924 -1.275 1.00 0.00 H new ATOM 349 N PHE A 20 -14.855 -2.409 1.202 1.00 0.00 N ATOM 350 CA PHE A 20 -15.514 -3.747 1.218 1.00 0.00 C ATOM 351 C PHE A 20 -15.634 -4.265 2.657 1.00 0.00 C ATOM 352 O PHE A 20 -16.332 -3.688 3.466 1.00 0.00 O ATOM 353 CB PHE A 20 -14.601 -4.638 0.376 1.00 0.00 C ATOM 354 CG PHE A 20 -14.368 -3.969 -0.956 1.00 0.00 C ATOM 355 CD1 PHE A 20 -15.432 -3.812 -1.850 1.00 0.00 C ATOM 356 CD2 PHE A 20 -13.094 -3.495 -1.292 1.00 0.00 C ATOM 357 CE1 PHE A 20 -15.224 -3.181 -3.083 1.00 0.00 C ATOM 358 CE2 PHE A 20 -12.886 -2.866 -2.526 1.00 0.00 C ATOM 359 CZ PHE A 20 -13.951 -2.709 -3.421 1.00 0.00 C ATOM 0 H PHE A 20 -13.874 -2.405 1.481 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.529 -3.722 0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.653 -4.800 0.889 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -15.057 -5.618 0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.414 -4.177 -1.590 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.273 -3.614 -0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.046 -3.059 -3.773 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.903 -2.502 -2.787 1.00 0.00 H new ATOM 0 HZ PHE A 20 -13.790 -2.224 -4.372 1.00 0.00 H new HETATM 369 N NH2 A 21 -14.983 -5.338 3.016 1.00 0.00 N TER 372 NH2 A 21