USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 229 hydrogens (0 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -144:sc= -0.144 (180deg=-0.585) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0902 X(o=-0.09,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 157:sc= -0.0645 (180deg=-0.414) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -10.090 15.300 -7.575 1.00 0.00 N ATOM 2 CA PRO A 1 -9.592 13.987 -8.067 1.00 0.00 C ATOM 3 C PRO A 1 -8.717 13.285 -7.028 1.00 0.00 C ATOM 4 O PRO A 1 -9.156 12.347 -6.365 1.00 0.00 O ATOM 5 CB PRO A 1 -8.802 14.244 -9.348 1.00 0.00 C ATOM 6 CG PRO A 1 -8.735 15.731 -9.446 1.00 0.00 C ATOM 7 CD PRO A 1 -9.920 16.262 -8.678 1.00 0.00 C ATOM 0 H2 PRO A 1 -9.568 15.599 -6.751 1.00 0.00 H new ATOM 0 H3 PRO A 1 -11.070 15.235 -7.300 1.00 0.00 H new ATOM 0 HA PRO A 1 -10.437 13.325 -8.258 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -7.806 13.803 -9.297 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -9.299 13.810 -10.216 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -7.801 16.106 -9.027 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -8.770 16.054 -10.487 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -9.735 17.269 -8.304 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -10.811 16.313 -9.304 1.00 0.00 H new ATOM 17 N LEU A 2 -7.477 13.747 -6.894 1.00 0.00 N ATOM 18 CA LEU A 2 -6.543 13.161 -5.937 1.00 0.00 C ATOM 19 C LEU A 2 -6.532 13.925 -4.622 1.00 0.00 C ATOM 20 O LEU A 2 -5.620 13.782 -3.811 1.00 0.00 O ATOM 21 CB LEU A 2 -5.140 13.083 -6.532 1.00 0.00 C ATOM 22 CG LEU A 2 -4.172 14.238 -6.214 1.00 0.00 C ATOM 23 CD1 LEU A 2 -4.906 15.569 -6.092 1.00 0.00 C ATOM 24 CD2 LEU A 2 -3.386 13.934 -4.945 1.00 0.00 C ATOM 0 H LEU A 2 -7.096 14.524 -7.435 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.884 12.148 -5.722 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.681 12.155 -6.192 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.237 13.013 -7.615 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.473 14.328 -7.046 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.190 16.360 -5.867 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.411 15.793 -7.031 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.642 15.507 -5.290 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.706 14.759 -4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.076 13.808 -4.111 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.813 13.017 -5.083 1.00 0.00 H new ATOM 36 N SER A 3 -7.577 14.695 -4.392 1.00 0.00 N ATOM 37 CA SER A 3 -7.706 15.441 -3.147 1.00 0.00 C ATOM 38 C SER A 3 -8.090 14.462 -2.053 1.00 0.00 C ATOM 39 O SER A 3 -8.538 14.838 -0.969 1.00 0.00 O ATOM 40 CB SER A 3 -8.764 16.537 -3.280 1.00 0.00 C ATOM 41 OG SER A 3 -8.162 17.817 -3.374 1.00 0.00 O ATOM 0 H SER A 3 -8.349 14.823 -5.046 1.00 0.00 H new ATOM 0 HA SER A 3 -6.761 15.927 -2.904 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.374 16.353 -4.164 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.433 16.508 -2.420 1.00 0.00 H new ATOM 0 HG SER A 3 -8.859 18.501 -3.460 1.00 0.00 H new ATOM 47 N ARG A 4 -7.928 13.193 -2.392 1.00 0.00 N ATOM 48 CA ARG A 4 -8.253 12.090 -1.535 1.00 0.00 C ATOM 49 C ARG A 4 -6.999 11.368 -1.084 1.00 0.00 C ATOM 50 O ARG A 4 -6.938 10.804 0.009 1.00 0.00 O ATOM 51 CB ARG A 4 -9.131 11.147 -2.347 1.00 0.00 C ATOM 52 CG ARG A 4 -8.362 10.062 -3.103 1.00 0.00 C ATOM 53 CD ARG A 4 -9.069 9.692 -4.392 1.00 0.00 C ATOM 54 NE ARG A 4 -9.824 8.447 -4.271 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.066 8.370 -3.793 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.693 9.462 -3.372 1.00 0.00 N ATOM 57 NH2 ARG A 4 -11.681 7.197 -3.732 1.00 0.00 N ATOM 0 H ARG A 4 -7.556 12.906 -3.297 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.766 12.441 -0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.846 10.669 -1.677 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.707 11.733 -3.063 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.354 10.413 -3.325 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.260 9.178 -2.473 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.745 10.498 -4.678 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.335 9.593 -5.191 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.373 7.583 -4.571 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.224 10.367 -3.413 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.643 9.396 -3.007 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.204 6.354 -4.051 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.631 7.138 -3.366 1.00 0.00 H new ATOM 71 N GLY A 5 -6.018 11.358 -1.968 1.00 0.00 N ATOM 72 CA GLY A 5 -4.785 10.665 -1.694 1.00 0.00 C ATOM 73 C GLY A 5 -4.887 9.223 -2.123 1.00 0.00 C ATOM 74 O GLY A 5 -4.461 8.321 -1.405 1.00 0.00 O ATOM 0 H GLY A 5 -6.056 11.821 -2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.963 11.150 -2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.559 10.719 -0.629 1.00 0.00 H new ATOM 78 N LYS A 6 -5.465 9.009 -3.306 1.00 0.00 N ATOM 79 CA LYS A 6 -5.632 7.665 -3.838 1.00 0.00 C ATOM 80 C LYS A 6 -4.298 6.990 -4.038 1.00 0.00 C ATOM 81 O LYS A 6 -4.226 5.775 -4.197 1.00 0.00 O ATOM 82 CB LYS A 6 -6.408 7.663 -5.129 1.00 0.00 C ATOM 83 CG LYS A 6 -5.950 8.708 -6.134 1.00 0.00 C ATOM 84 CD LYS A 6 -5.930 8.148 -7.548 1.00 0.00 C ATOM 85 CE LYS A 6 -7.321 7.746 -8.008 1.00 0.00 C ATOM 86 NZ LYS A 6 -8.102 8.912 -8.504 1.00 0.00 N ATOM 0 H LYS A 6 -5.823 9.750 -3.909 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.204 7.103 -3.100 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.329 6.677 -5.586 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.462 7.827 -4.906 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.615 9.571 -6.092 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.954 9.060 -5.866 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.522 8.894 -8.230 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.268 7.283 -7.588 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.240 7.001 -8.799 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.855 7.277 -7.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.045 8.595 -8.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.202 9.613 -7.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.606 9.345 -9.309 1.00 0.00 H new ATOM 100 N LYS A 7 -3.232 7.774 -3.974 1.00 0.00 N ATOM 101 CA LYS A 7 -1.894 7.225 -4.082 1.00 0.00 C ATOM 102 C LYS A 7 -1.772 6.083 -3.083 1.00 0.00 C ATOM 103 O LYS A 7 -0.953 5.177 -3.215 1.00 0.00 O ATOM 104 CB LYS A 7 -0.866 8.319 -3.807 1.00 0.00 C ATOM 105 CG LYS A 7 -0.373 8.395 -2.368 1.00 0.00 C ATOM 106 CD LYS A 7 -1.416 9.004 -1.448 1.00 0.00 C ATOM 107 CE LYS A 7 -1.653 10.470 -1.769 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.384 11.248 -1.777 1.00 0.00 N ATOM 0 H LYS A 7 -3.269 8.786 -3.849 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.708 6.844 -5.086 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.008 8.163 -4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.301 9.281 -4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.118 7.395 -2.017 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.540 8.989 -2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.352 8.454 -1.543 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.091 8.905 -0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.137 10.555 -2.742 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.336 10.897 -1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.558 12.200 -1.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.324 10.764 -1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.030 11.324 -2.752 1.00 0.00 H new ATOM 122 N TRP A 8 -2.644 6.159 -2.093 1.00 0.00 N ATOM 123 CA TRP A 8 -2.739 5.155 -1.042 1.00 0.00 C ATOM 124 C TRP A 8 -3.416 3.937 -1.596 1.00 0.00 C ATOM 125 O TRP A 8 -2.998 2.818 -1.341 1.00 0.00 O ATOM 126 CB TRP A 8 -3.530 5.656 0.170 1.00 0.00 C ATOM 127 CG TRP A 8 -5.013 5.403 0.077 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.850 5.917 -0.852 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.825 4.575 0.924 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.133 5.500 -0.640 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.150 4.678 0.455 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.569 3.769 2.035 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.209 4.010 1.063 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.619 3.107 2.635 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.923 3.234 2.152 1.00 0.00 C ATOM 0 H TRP A 8 -3.312 6.924 -1.993 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.728 4.926 -0.706 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.144 5.174 1.068 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.360 6.727 0.285 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.544 6.571 -1.655 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.943 5.758 -1.203 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.565 3.666 2.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.218 4.101 0.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.430 2.479 3.493 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.724 2.707 2.650 1.00 0.00 H new ATOM 146 N THR A 9 -4.463 4.193 -2.382 1.00 0.00 N ATOM 147 CA THR A 9 -5.239 3.146 -3.017 1.00 0.00 C ATOM 148 C THR A 9 -4.287 2.242 -3.746 1.00 0.00 C ATOM 149 O THR A 9 -4.509 1.051 -3.877 1.00 0.00 O ATOM 150 CB THR A 9 -6.276 3.742 -3.974 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.576 3.275 -3.659 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.014 3.413 -5.428 1.00 0.00 C ATOM 0 H THR A 9 -4.791 5.136 -2.592 1.00 0.00 H new ATOM 0 HA THR A 9 -5.788 2.578 -2.267 1.00 0.00 H new ATOM 0 HB THR A 9 -6.198 4.821 -3.843 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.224 3.668 -4.280 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.787 3.867 -6.049 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.039 3.803 -5.719 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.028 2.332 -5.565 1.00 0.00 H new ATOM 160 N GLU A 10 -3.191 2.832 -4.160 1.00 0.00 N ATOM 161 CA GLU A 10 -2.131 2.112 -4.815 1.00 0.00 C ATOM 162 C GLU A 10 -1.742 0.923 -3.952 1.00 0.00 C ATOM 163 O GLU A 10 -1.452 -0.168 -4.445 1.00 0.00 O ATOM 164 CB GLU A 10 -0.965 3.091 -4.996 1.00 0.00 C ATOM 165 CG GLU A 10 0.292 2.753 -4.195 1.00 0.00 C ATOM 166 CD GLU A 10 1.179 1.725 -4.874 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.710 0.593 -5.108 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.351 2.049 -5.162 1.00 0.00 O ATOM 0 H GLU A 10 -3.011 3.830 -4.050 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.432 1.728 -5.790 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.704 3.130 -6.054 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.301 4.089 -4.713 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.865 3.665 -4.030 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.001 2.379 -3.214 1.00 0.00 H new ATOM 175 N LYS A 11 -1.765 1.162 -2.653 1.00 0.00 N ATOM 176 CA LYS A 11 -1.444 0.159 -1.668 1.00 0.00 C ATOM 177 C LYS A 11 -2.564 -0.826 -1.508 1.00 0.00 C ATOM 178 O LYS A 11 -2.348 -1.984 -1.184 1.00 0.00 O ATOM 179 CB LYS A 11 -1.220 0.815 -0.344 1.00 0.00 C ATOM 180 CG LYS A 11 -0.232 1.947 -0.416 1.00 0.00 C ATOM 181 CD LYS A 11 -0.323 2.856 0.804 1.00 0.00 C ATOM 182 CE LYS A 11 -1.286 2.306 1.850 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.202 3.054 3.135 1.00 0.00 N ATOM 0 H LYS A 11 -2.010 2.068 -2.254 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.549 -0.363 -2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.170 1.191 0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.863 0.072 0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.778 1.544 -0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.413 2.531 -1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.667 2.971 1.246 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.651 3.848 0.494 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.305 2.357 1.467 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.065 1.254 2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.873 2.647 3.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.236 2.984 3.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.438 4.053 2.971 1.00 0.00 H new ATOM 197 N LEU A 12 -3.764 -0.374 -1.742 1.00 0.00 N ATOM 198 CA LEU A 12 -4.900 -1.249 -1.620 1.00 0.00 C ATOM 199 C LEU A 12 -5.179 -1.807 -2.964 1.00 0.00 C ATOM 200 O LEU A 12 -5.589 -2.957 -3.118 1.00 0.00 O ATOM 201 CB LEU A 12 -6.121 -0.618 -1.024 1.00 0.00 C ATOM 202 CG LEU A 12 -6.049 0.831 -0.614 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.804 0.969 0.667 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.617 1.307 -0.449 1.00 0.00 C ATOM 0 H LEU A 12 -3.982 0.584 -2.015 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.643 -2.032 -0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.933 -0.720 -1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.400 -1.199 -0.145 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.487 1.454 -1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.774 2.008 0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.840 0.666 0.513 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.350 0.334 1.427 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.614 2.356 -0.153 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.122 0.712 0.319 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.085 1.195 -1.394 1.00 0.00 H new ATOM 216 N ALA A 13 -4.811 -1.024 -3.952 1.00 0.00 N ATOM 217 CA ALA A 13 -4.881 -1.506 -5.289 1.00 0.00 C ATOM 218 C ALA A 13 -3.939 -2.694 -5.319 1.00 0.00 C ATOM 219 O ALA A 13 -3.987 -3.531 -6.219 1.00 0.00 O ATOM 220 CB ALA A 13 -4.472 -0.439 -6.294 1.00 0.00 C ATOM 0 H ALA A 13 -4.468 -0.069 -3.847 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.897 -1.783 -5.570 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.538 -0.845 -7.303 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.137 0.420 -6.204 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.447 -0.126 -6.096 1.00 0.00 H new ATOM 226 N ARG A 14 -3.083 -2.765 -4.272 1.00 0.00 N ATOM 227 CA ARG A 14 -2.146 -3.857 -4.144 1.00 0.00 C ATOM 228 C ARG A 14 -2.451 -4.705 -2.912 1.00 0.00 C ATOM 229 O ARG A 14 -1.921 -5.808 -2.781 1.00 0.00 O ATOM 230 CB ARG A 14 -0.746 -3.304 -4.012 1.00 0.00 C ATOM 231 CG ARG A 14 -0.608 -2.486 -2.756 1.00 0.00 C ATOM 232 CD ARG A 14 0.466 -3.012 -1.844 1.00 0.00 C ATOM 233 NE ARG A 14 1.727 -3.254 -2.548 1.00 0.00 N ATOM 234 CZ ARG A 14 2.427 -2.310 -3.181 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.028 -1.042 -3.167 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.541 -2.636 -3.822 1.00 0.00 N ATOM 0 H ARG A 14 -3.038 -2.076 -3.521 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.232 -4.482 -5.033 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.027 -4.123 -3.998 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.511 -2.688 -4.880 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.382 -1.453 -3.021 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.560 -2.477 -2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.635 -2.299 -1.037 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.126 -3.940 -1.384 1.00 0.00 H new ATOM 0 HE ARG A 14 2.094 -4.206 -2.555 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.178 -0.780 -2.668 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.572 -0.331 -3.655 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.860 -3.605 -3.830 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.079 -1.918 -4.307 1.00 0.00 H new ATOM 250 N PHE A 15 -3.282 -4.196 -1.990 1.00 0.00 N ATOM 251 CA PHE A 15 -3.584 -4.962 -0.788 1.00 0.00 C ATOM 252 C PHE A 15 -5.065 -5.257 -0.669 1.00 0.00 C ATOM 253 O PHE A 15 -5.455 -6.363 -0.296 1.00 0.00 O ATOM 254 CB PHE A 15 -2.997 -4.294 0.459 1.00 0.00 C ATOM 255 CG PHE A 15 -3.589 -3.000 0.891 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.930 -2.869 1.181 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.764 -1.910 1.056 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.427 -1.676 1.615 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.246 -0.724 1.499 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.586 -0.593 1.785 1.00 0.00 C ATOM 0 H PHE A 15 -3.740 -3.287 -2.055 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.094 -5.932 -0.874 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.083 -4.996 1.288 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.933 -4.135 0.285 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.590 -3.716 1.064 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.712 -2.002 0.828 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.481 -1.577 1.827 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.580 0.117 1.627 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.977 0.349 2.140 1.00 0.00 H new ATOM 270 N GLN A 16 -5.889 -4.297 -1.041 1.00 0.00 N ATOM 271 CA GLN A 16 -7.332 -4.494 -1.033 1.00 0.00 C ATOM 272 C GLN A 16 -7.738 -5.493 -2.117 1.00 0.00 C ATOM 273 O GLN A 16 -8.901 -5.569 -2.513 1.00 0.00 O ATOM 274 CB GLN A 16 -8.015 -3.167 -1.282 1.00 0.00 C ATOM 275 CG GLN A 16 -8.226 -2.384 -0.015 1.00 0.00 C ATOM 276 CD GLN A 16 -9.551 -2.685 0.656 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.533 -1.965 0.469 1.00 0.00 O ATOM 278 NE2 GLN A 16 -9.588 -3.754 1.442 1.00 0.00 N ATOM 0 H GLN A 16 -5.588 -3.373 -1.353 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.634 -4.890 -0.063 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.415 -2.577 -1.975 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -8.978 -3.341 -1.763 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.415 -2.603 0.680 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.173 -1.319 -0.240 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.751 -4.323 1.569 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -10.453 -4.007 1.919 1.00 0.00 H new ATOM 287 N ARG A 17 -6.753 -6.243 -2.592 1.00 0.00 N ATOM 288 CA ARG A 17 -6.945 -7.237 -3.634 1.00 0.00 C ATOM 289 C ARG A 17 -7.823 -8.379 -3.150 1.00 0.00 C ATOM 290 O ARG A 17 -8.930 -8.587 -3.648 1.00 0.00 O ATOM 291 CB ARG A 17 -5.587 -7.785 -4.116 1.00 0.00 C ATOM 292 CG ARG A 17 -4.363 -7.275 -3.345 1.00 0.00 C ATOM 293 CD ARG A 17 -3.100 -7.997 -3.782 1.00 0.00 C ATOM 294 NE ARG A 17 -2.330 -8.495 -2.645 1.00 0.00 N ATOM 295 CZ ARG A 17 -1.369 -9.411 -2.744 1.00 0.00 C ATOM 296 NH1 ARG A 17 -1.057 -9.930 -3.925 1.00 0.00 N ATOM 297 NH2 ARG A 17 -0.718 -9.807 -1.658 1.00 0.00 N ATOM 0 H ARG A 17 -5.791 -6.176 -2.261 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.448 -6.749 -4.469 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.609 -8.873 -4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.464 -7.531 -5.169 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.248 -6.203 -3.508 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.517 -7.420 -2.276 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.366 -8.831 -4.432 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.481 -7.319 -4.370 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.541 -8.119 -1.721 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.554 -9.627 -4.763 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.320 -10.631 -3.995 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.954 -9.410 -0.749 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.018 -10.509 -1.732 1.00 0.00 H new ATOM 311 N SER A 18 -7.314 -9.116 -2.181 1.00 0.00 N ATOM 312 CA SER A 18 -8.038 -10.252 -1.618 1.00 0.00 C ATOM 313 C SER A 18 -8.463 -9.997 -0.178 1.00 0.00 C ATOM 314 O SER A 18 -9.126 -10.834 0.436 1.00 0.00 O ATOM 315 CB SER A 18 -7.184 -11.507 -1.666 1.00 0.00 C ATOM 316 OG SER A 18 -6.486 -11.608 -2.895 1.00 0.00 O ATOM 0 H SER A 18 -6.398 -8.952 -1.762 1.00 0.00 H new ATOM 0 HA SER A 18 -8.933 -10.389 -2.225 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.472 -11.497 -0.841 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.816 -12.385 -1.531 1.00 0.00 H new ATOM 0 HG SER A 18 -5.943 -12.424 -2.897 1.00 0.00 H new ATOM 322 N SER A 19 -8.092 -8.841 0.358 1.00 0.00 N ATOM 323 CA SER A 19 -8.450 -8.486 1.727 1.00 0.00 C ATOM 324 C SER A 19 -9.965 -8.558 1.939 1.00 0.00 C ATOM 325 O SER A 19 -10.446 -8.464 3.068 1.00 0.00 O ATOM 326 CB SER A 19 -7.950 -7.080 2.051 1.00 0.00 C ATOM 327 OG SER A 19 -6.784 -7.124 2.855 1.00 0.00 O ATOM 0 H SER A 19 -7.544 -8.134 -0.133 1.00 0.00 H new ATOM 0 HA SER A 19 -7.976 -9.204 2.396 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.737 -6.545 1.126 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.731 -6.524 2.569 1.00 0.00 H new ATOM 0 HG SER A 19 -6.484 -6.211 3.046 1.00 0.00 H new ATOM 333 N ALA A 20 -10.708 -8.718 0.847 1.00 0.00 N ATOM 334 CA ALA A 20 -12.162 -8.794 0.916 1.00 0.00 C ATOM 335 C ALA A 20 -12.618 -9.980 1.755 1.00 0.00 C ATOM 336 O ALA A 20 -13.580 -9.886 2.516 1.00 0.00 O ATOM 337 CB ALA A 20 -12.753 -8.881 -0.483 1.00 0.00 C ATOM 0 H ALA A 20 -10.326 -8.797 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.521 -7.885 1.398 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -13.839 -8.937 -0.416 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.470 -7.996 -1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -12.374 -9.772 -0.983 1.00 0.00 H new ATOM 343 N LYS A 21 -11.901 -11.083 1.627 1.00 0.00 N ATOM 344 CA LYS A 21 -12.201 -12.283 2.383 1.00 0.00 C ATOM 345 C LYS A 21 -10.955 -12.756 3.100 1.00 0.00 C ATOM 346 O LYS A 21 -10.388 -13.807 2.798 1.00 0.00 O ATOM 347 CB LYS A 21 -12.714 -13.383 1.477 1.00 0.00 C ATOM 348 CG LYS A 21 -13.805 -12.933 0.517 1.00 0.00 C ATOM 349 CD LYS A 21 -13.285 -12.817 -0.907 1.00 0.00 C ATOM 350 CE LYS A 21 -13.670 -14.028 -1.742 1.00 0.00 C ATOM 351 NZ LYS A 21 -13.528 -13.764 -3.200 1.00 0.00 N ATOM 0 H LYS A 21 -11.101 -11.171 1.001 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.978 -12.046 3.109 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.880 -13.784 0.901 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.098 -14.197 2.092 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.632 -13.643 0.546 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.200 -11.970 0.840 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.684 -11.914 -1.369 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.200 -12.714 -0.892 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.043 -14.875 -1.464 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.700 -14.308 -1.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.800 -14.614 -3.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.145 -12.972 -3.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.540 -13.522 -3.414 1.00 0.00 H new ATOM 365 N LYS A 22 -10.556 -11.958 4.048 1.00 0.00 N ATOM 366 CA LYS A 22 -9.378 -12.237 4.863 1.00 0.00 C ATOM 367 C LYS A 22 -9.724 -12.233 6.351 1.00 0.00 C ATOM 368 O LYS A 22 -8.837 -12.159 7.202 1.00 0.00 O ATOM 369 CB LYS A 22 -8.283 -11.206 4.580 1.00 0.00 C ATOM 370 CG LYS A 22 -6.881 -11.706 4.892 1.00 0.00 C ATOM 371 CD LYS A 22 -6.214 -10.868 5.970 1.00 0.00 C ATOM 372 CE LYS A 22 -4.698 -10.957 5.889 1.00 0.00 C ATOM 373 NZ LYS A 22 -4.169 -10.315 4.653 1.00 0.00 N ATOM 0 H LYS A 22 -11.031 -11.088 4.289 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.014 -13.230 4.599 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.331 -10.916 3.530 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.479 -10.309 5.168 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.929 -12.746 5.216 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.276 -11.682 3.986 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.524 -9.828 5.867 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.547 -11.205 6.952 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.259 -10.477 6.764 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.394 -12.003 5.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.175 -10.045 4.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.232 -10.985 3.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.730 -9.467 4.435 1.00 0.00 H new ATOM 387 N LYS A 23 -11.015 -12.319 6.660 1.00 0.00 N ATOM 388 CA LYS A 23 -11.470 -12.332 8.043 1.00 0.00 C ATOM 389 C LYS A 23 -12.557 -13.383 8.235 1.00 0.00 C ATOM 390 O LYS A 23 -13.667 -13.077 8.669 1.00 0.00 O ATOM 391 CB LYS A 23 -11.997 -10.952 8.443 1.00 0.00 C ATOM 392 CG LYS A 23 -13.011 -10.383 7.462 1.00 0.00 C ATOM 393 CD LYS A 23 -12.603 -9.003 6.966 1.00 0.00 C ATOM 394 CE LYS A 23 -13.446 -7.907 7.598 1.00 0.00 C ATOM 395 NZ LYS A 23 -14.275 -7.191 6.589 1.00 0.00 N ATOM 0 H LYS A 23 -11.763 -12.381 5.969 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.624 -12.583 8.682 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.455 -11.019 9.430 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.158 -10.262 8.527 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.114 -11.059 6.613 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.988 -10.323 7.942 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.551 -8.830 7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.705 -8.961 5.882 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.095 -8.341 8.358 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.795 -7.194 8.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.834 -6.452 7.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.655 -6.755 5.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.915 -7.866 6.124 1.00 0.00 H new ATOM 409 N ARG A 24 -12.223 -14.622 7.907 1.00 0.00 N ATOM 410 CA ARG A 24 -13.164 -15.730 8.038 1.00 0.00 C ATOM 411 C ARG A 24 -13.494 -15.990 9.504 1.00 0.00 C ATOM 412 O ARG A 24 -14.617 -15.641 9.928 1.00 0.00 O ATOM 413 CB ARG A 24 -12.589 -16.995 7.397 1.00 0.00 C ATOM 414 CG ARG A 24 -13.536 -17.663 6.412 1.00 0.00 C ATOM 415 CD ARG A 24 -13.486 -19.178 6.526 1.00 0.00 C ATOM 416 NE ARG A 24 -14.626 -19.710 7.268 1.00 0.00 N ATOM 417 CZ ARG A 24 -15.016 -20.982 7.217 1.00 0.00 C ATOM 418 NH1 ARG A 24 -14.364 -21.853 6.458 1.00 0.00 N ATOM 419 NH2 ARG A 24 -16.062 -21.383 7.925 1.00 0.00 N ATOM 420 OXT ARG A 24 -12.629 -16.540 10.217 1.00 0.00 O ATOM 0 H ARG A 24 -11.306 -14.888 7.547 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.084 -15.458 7.520 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.662 -16.742 6.882 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.334 -17.706 8.182 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.554 -17.317 6.594 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.275 -17.365 5.397 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.467 -19.616 5.528 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.561 -19.474 7.022 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.154 -19.069 7.860 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.559 -21.549 5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.667 -22.826 6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.568 -20.717 8.509 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.361 -22.357 7.886 1.00 0.00 H new TER 434 ARG A 24