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 -9:sc= 0.367! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 169:sc= -1.16 (180deg=-1.82) 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= -0.419 K(o=-0.42,f=-2.5!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -36:sc= 0.0818 USER MOD Single : A 21 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.171) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -2.012 15.025 -3.352 1.00 0.00 N ATOM 2 CA PRO A 1 -2.007 15.040 -4.836 1.00 0.00 C ATOM 3 C PRO A 1 -3.396 15.333 -5.402 1.00 0.00 C ATOM 4 O PRO A 1 -3.543 16.122 -6.334 1.00 0.00 O ATOM 5 CB PRO A 1 -1.522 13.674 -5.309 1.00 0.00 C ATOM 6 CG PRO A 1 -1.247 12.911 -4.054 1.00 0.00 C ATOM 7 CD PRO A 1 -1.989 13.613 -2.939 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.842 15.494 -2.989 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.202 15.523 -2.983 1.00 0.00 H new ATOM 0 HA PRO A 1 -1.348 15.832 -5.190 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -2.276 13.175 -5.918 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -0.625 13.763 -5.922 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -1.582 11.878 -4.149 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.177 12.882 -3.847 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.997 13.216 -2.821 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -1.482 13.486 -1.982 1.00 0.00 H new ATOM 17 N LEU A 2 -4.409 14.690 -4.830 1.00 0.00 N ATOM 18 CA LEU A 2 -5.781 14.879 -5.273 1.00 0.00 C ATOM 19 C LEU A 2 -6.611 15.504 -4.139 1.00 0.00 C ATOM 20 O LEU A 2 -6.311 16.613 -3.695 1.00 0.00 O ATOM 21 CB LEU A 2 -6.360 13.529 -5.743 1.00 0.00 C ATOM 22 CG LEU A 2 -5.332 12.523 -6.258 1.00 0.00 C ATOM 23 CD1 LEU A 2 -4.644 11.828 -5.093 1.00 0.00 C ATOM 24 CD2 LEU A 2 -6.004 11.507 -7.167 1.00 0.00 C ATOM 0 H LEU A 2 -4.303 14.033 -4.057 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.814 15.566 -6.119 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.903 13.076 -4.913 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.086 13.719 -6.533 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.576 13.056 -6.834 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.914 11.114 -5.475 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.137 12.569 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.387 11.302 -4.493 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.262 10.795 -7.528 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.776 10.976 -6.611 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.457 12.021 -8.015 1.00 0.00 H new ATOM 36 N SER A 3 -7.627 14.797 -3.652 1.00 0.00 N ATOM 37 CA SER A 3 -8.452 15.288 -2.559 1.00 0.00 C ATOM 38 C SER A 3 -8.669 14.173 -1.544 1.00 0.00 C ATOM 39 O SER A 3 -9.175 14.400 -0.445 1.00 0.00 O ATOM 40 CB SER A 3 -9.797 15.790 -3.087 1.00 0.00 C ATOM 41 OG SER A 3 -10.741 15.921 -2.037 1.00 0.00 O ATOM 0 H SER A 3 -7.897 13.878 -4.001 1.00 0.00 H new ATOM 0 HA SER A 3 -7.941 16.121 -2.076 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.661 16.752 -3.580 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.178 15.098 -3.838 1.00 0.00 H new ATOM 0 HG SER A 3 -10.376 15.526 -1.218 1.00 0.00 H new ATOM 47 N ARG A 4 -8.294 12.958 -1.940 1.00 0.00 N ATOM 48 CA ARG A 4 -8.452 11.786 -1.103 1.00 0.00 C ATOM 49 C ARG A 4 -7.112 11.146 -0.795 1.00 0.00 C ATOM 50 O ARG A 4 -6.914 10.544 0.260 1.00 0.00 O ATOM 51 CB ARG A 4 -9.329 10.780 -1.842 1.00 0.00 C ATOM 52 CG ARG A 4 -8.593 9.978 -2.916 1.00 0.00 C ATOM 53 CD ARG A 4 -9.392 9.921 -4.206 1.00 0.00 C ATOM 54 NE ARG A 4 -10.790 9.565 -3.971 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.776 9.825 -4.827 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.520 10.431 -5.981 1.00 0.00 N ATOM 57 NH2 ARG A 4 -13.020 9.476 -4.531 1.00 0.00 N ATOM 0 H ARG A 4 -7.874 12.766 -2.849 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.910 12.085 -0.160 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.758 10.088 -1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.160 11.311 -2.306 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.620 10.430 -3.108 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.408 8.966 -2.555 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.344 10.889 -4.705 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.941 9.192 -4.880 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.024 9.089 -3.100 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.564 10.700 -6.215 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.279 10.628 -6.633 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.222 9.008 -3.647 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.775 9.675 -5.187 1.00 0.00 H new ATOM 71 N GLY A 5 -6.221 11.242 -1.760 1.00 0.00 N ATOM 72 CA GLY A 5 -4.923 10.632 -1.635 1.00 0.00 C ATOM 73 C GLY A 5 -4.981 9.199 -2.101 1.00 0.00 C ATOM 74 O GLY A 5 -4.391 8.313 -1.483 1.00 0.00 O ATOM 0 H GLY A 5 -6.376 11.738 -2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.193 11.186 -2.225 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.591 10.673 -0.598 1.00 0.00 H new ATOM 78 N LYS A 6 -5.710 8.971 -3.199 1.00 0.00 N ATOM 79 CA LYS A 6 -5.860 7.628 -3.750 1.00 0.00 C ATOM 80 C LYS A 6 -4.520 6.992 -4.032 1.00 0.00 C ATOM 81 O LYS A 6 -4.426 5.780 -4.205 1.00 0.00 O ATOM 82 CB LYS A 6 -6.706 7.619 -4.997 1.00 0.00 C ATOM 83 CG LYS A 6 -6.452 8.791 -5.932 1.00 0.00 C ATOM 84 CD LYS A 6 -6.415 8.347 -7.386 1.00 0.00 C ATOM 85 CE LYS A 6 -5.061 7.765 -7.755 1.00 0.00 C ATOM 86 NZ LYS A 6 -5.184 6.648 -8.733 1.00 0.00 N ATOM 0 H LYS A 6 -6.202 9.698 -3.719 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.372 7.039 -2.989 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.525 6.691 -5.539 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.757 7.620 -4.709 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.233 9.540 -5.799 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.507 9.267 -5.672 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.192 7.603 -7.560 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.636 9.196 -8.033 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.432 8.549 -8.177 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.563 7.406 -6.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.238 6.279 -8.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.763 5.889 -8.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.636 6.996 -9.602 1.00 0.00 H new ATOM 100 N LYS A 7 -3.473 7.801 -4.022 1.00 0.00 N ATOM 101 CA LYS A 7 -2.128 7.282 -4.209 1.00 0.00 C ATOM 102 C LYS A 7 -1.924 6.134 -3.232 1.00 0.00 C ATOM 103 O LYS A 7 -1.094 5.247 -3.421 1.00 0.00 O ATOM 104 CB LYS A 7 -1.104 8.381 -3.947 1.00 0.00 C ATOM 105 CG LYS A 7 -0.981 8.793 -2.486 1.00 0.00 C ATOM 106 CD LYS A 7 -1.686 10.110 -2.213 1.00 0.00 C ATOM 107 CE LYS A 7 -1.992 10.281 -0.733 1.00 0.00 C ATOM 108 NZ LYS A 7 -2.233 11.706 -0.375 1.00 0.00 N ATOM 0 H LYS A 7 -3.527 8.811 -3.888 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.998 6.931 -5.233 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.129 8.044 -4.300 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.371 9.257 -4.537 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.405 8.015 -1.851 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.072 8.882 -2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.062 10.936 -2.555 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.613 10.153 -2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.869 9.688 -0.473 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.160 9.895 -0.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.618 11.761 0.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.337 12.232 -0.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.913 12.122 -1.043 1.00 0.00 H new ATOM 122 N TRP A 8 -2.735 6.185 -2.190 1.00 0.00 N ATOM 123 CA TRP A 8 -2.748 5.176 -1.140 1.00 0.00 C ATOM 124 C TRP A 8 -3.436 3.945 -1.650 1.00 0.00 C ATOM 125 O TRP A 8 -2.987 2.833 -1.413 1.00 0.00 O ATOM 126 CB TRP A 8 -3.470 5.663 0.121 1.00 0.00 C ATOM 127 CG TRP A 8 -4.954 5.399 0.113 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.845 5.908 -0.769 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.710 4.569 1.006 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.112 5.481 -0.484 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.061 4.661 0.612 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.386 3.770 2.103 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.079 3.987 1.279 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.397 3.101 2.763 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.727 3.217 2.354 1.00 0.00 C ATOM 0 H TRP A 8 -3.411 6.935 -2.046 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.713 4.963 -0.872 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.029 5.177 0.991 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.302 6.734 0.234 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.589 6.564 -1.588 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.955 5.731 -1.001 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.361 3.677 2.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.108 4.068 0.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.155 2.477 3.611 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.495 2.687 2.898 1.00 0.00 H new ATOM 146 N THR A 9 -4.531 4.181 -2.374 1.00 0.00 N ATOM 147 CA THR A 9 -5.329 3.118 -2.953 1.00 0.00 C ATOM 148 C THR A 9 -4.412 2.215 -3.729 1.00 0.00 C ATOM 149 O THR A 9 -4.629 1.022 -3.835 1.00 0.00 O ATOM 150 CB THR A 9 -6.424 3.694 -3.856 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.700 3.224 -3.456 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.246 3.346 -5.316 1.00 0.00 C ATOM 0 H THR A 9 -4.883 5.118 -2.571 1.00 0.00 H new ATOM 0 HA THR A 9 -5.826 2.551 -2.165 1.00 0.00 H new ATOM 0 HB THR A 9 -6.346 4.776 -3.747 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.387 3.603 -4.043 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.057 3.786 -5.896 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.292 3.738 -5.670 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.261 2.263 -5.436 1.00 0.00 H new ATOM 160 N GLU A 10 -3.350 2.811 -4.215 1.00 0.00 N ATOM 161 CA GLU A 10 -2.324 2.096 -4.928 1.00 0.00 C ATOM 162 C GLU A 10 -1.866 0.918 -4.084 1.00 0.00 C ATOM 163 O GLU A 10 -1.583 -0.168 -4.590 1.00 0.00 O ATOM 164 CB GLU A 10 -1.180 3.079 -5.184 1.00 0.00 C ATOM 165 CG GLU A 10 0.131 2.711 -4.499 1.00 0.00 C ATOM 166 CD GLU A 10 0.840 1.538 -5.152 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.213 0.849 -5.981 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.022 1.305 -4.825 1.00 0.00 O ATOM 0 H GLU A 10 -3.174 3.812 -4.125 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.686 1.704 -5.879 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.008 3.146 -6.258 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.486 4.070 -4.848 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.793 3.577 -4.507 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.068 2.471 -3.454 1.00 0.00 H new ATOM 175 N LYS A 11 -1.816 1.162 -2.785 1.00 0.00 N ATOM 176 CA LYS A 11 -1.420 0.166 -1.816 1.00 0.00 C ATOM 177 C LYS A 11 -2.522 -0.820 -1.572 1.00 0.00 C ATOM 178 O LYS A 11 -2.280 -1.970 -1.235 1.00 0.00 O ATOM 179 CB LYS A 11 -1.107 0.836 -0.516 1.00 0.00 C ATOM 180 CG LYS A 11 -0.111 1.952 -0.669 1.00 0.00 C ATOM 181 CD LYS A 11 -0.127 2.905 0.521 1.00 0.00 C ATOM 182 CE LYS A 11 -1.046 2.416 1.636 1.00 0.00 C ATOM 183 NZ LYS A 11 -0.868 3.200 2.889 1.00 0.00 N ATOM 0 H LYS A 11 -2.052 2.066 -2.375 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.548 -0.356 -2.210 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.026 1.231 -0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.716 0.098 0.185 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.888 1.532 -0.782 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.328 2.508 -1.581 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.885 3.016 0.909 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.452 3.891 0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.083 2.487 1.308 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.846 1.363 1.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.511 2.835 3.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.115 3.112 3.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.084 4.201 2.706 1.00 0.00 H new ATOM 197 N LEU A 12 -3.737 -0.379 -1.752 1.00 0.00 N ATOM 198 CA LEU A 12 -4.862 -1.258 -1.557 1.00 0.00 C ATOM 199 C LEU A 12 -5.194 -1.836 -2.884 1.00 0.00 C ATOM 200 O LEU A 12 -5.600 -2.991 -3.007 1.00 0.00 O ATOM 201 CB LEU A 12 -6.065 -0.618 -0.914 1.00 0.00 C ATOM 202 CG LEU A 12 -5.966 0.832 -0.515 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.678 0.994 0.786 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.524 1.298 -0.405 1.00 0.00 C ATOM 0 H LEU A 12 -3.974 0.573 -2.030 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.575 -2.027 -0.840 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.904 -0.719 -1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.313 -1.194 -0.022 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.426 1.451 -1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.624 2.036 1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.722 0.704 0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.209 0.361 1.539 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.502 2.349 -0.115 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.006 0.703 0.347 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.028 1.177 -1.368 1.00 0.00 H new ATOM 216 N ALA A 13 -4.878 -1.065 -3.900 1.00 0.00 N ATOM 217 CA ALA A 13 -5.009 -1.564 -5.230 1.00 0.00 C ATOM 218 C ALA A 13 -4.113 -2.787 -5.283 1.00 0.00 C ATOM 219 O ALA A 13 -4.249 -3.650 -6.149 1.00 0.00 O ATOM 220 CB ALA A 13 -4.604 -0.523 -6.263 1.00 0.00 C ATOM 0 H ALA A 13 -4.535 -0.107 -3.824 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.043 -1.812 -5.468 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.717 -0.940 -7.264 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.240 0.356 -6.162 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.564 -0.238 -6.104 1.00 0.00 H new ATOM 226 N ARG A 14 -3.197 -2.853 -4.292 1.00 0.00 N ATOM 227 CA ARG A 14 -2.287 -3.976 -4.180 1.00 0.00 C ATOM 228 C ARG A 14 -2.554 -4.777 -2.903 1.00 0.00 C ATOM 229 O ARG A 14 -2.081 -5.905 -2.764 1.00 0.00 O ATOM 230 CB ARG A 14 -0.869 -3.450 -4.117 1.00 0.00 C ATOM 231 CG ARG A 14 -0.694 -2.549 -2.919 1.00 0.00 C ATOM 232 CD ARG A 14 0.486 -2.933 -2.071 1.00 0.00 C ATOM 233 NE ARG A 14 1.680 -3.210 -2.871 1.00 0.00 N ATOM 234 CZ ARG A 14 2.253 -2.332 -3.696 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.794 -1.088 -3.787 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.305 -2.694 -4.417 1.00 0.00 N ATOM 0 H ARG A 14 -3.081 -2.140 -3.572 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.433 -4.624 -5.044 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.168 -4.283 -4.059 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.637 -2.901 -5.030 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.573 -1.520 -3.258 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.598 -2.580 -2.311 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.702 -2.129 -1.367 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.235 -3.814 -1.481 1.00 0.00 H new ATOM 0 HE ARG A 14 2.102 -4.135 -2.793 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.996 -0.796 -3.223 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.240 -0.425 -4.421 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.674 -3.642 -4.340 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.745 -2.025 -5.049 1.00 0.00 H new ATOM 250 N PHE A 15 -3.271 -4.175 -1.948 1.00 0.00 N ATOM 251 CA PHE A 15 -3.528 -4.851 -0.672 1.00 0.00 C ATOM 252 C PHE A 15 -5.009 -5.033 -0.378 1.00 0.00 C ATOM 253 O PHE A 15 -5.400 -6.009 0.263 1.00 0.00 O ATOM 254 CB PHE A 15 -2.807 -4.129 0.475 1.00 0.00 C ATOM 255 CG PHE A 15 -3.411 -2.851 0.954 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.737 -2.760 1.328 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.615 -1.731 1.059 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.248 -1.586 1.785 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.112 -0.559 1.526 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.438 -0.473 1.893 1.00 0.00 C ATOM 0 H PHE A 15 -3.676 -3.242 -2.030 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.120 -5.858 -0.759 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.746 -4.813 1.321 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.785 -3.923 0.157 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.374 -3.629 1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.578 -1.788 0.764 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.289 -1.524 2.064 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.470 0.306 1.610 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.841 0.459 2.262 1.00 0.00 H new ATOM 270 N GLN A 16 -5.830 -4.104 -0.849 1.00 0.00 N ATOM 271 CA GLN A 16 -7.278 -4.166 -0.658 1.00 0.00 C ATOM 272 C GLN A 16 -7.792 -5.597 -0.826 1.00 0.00 C ATOM 273 O GLN A 16 -8.829 -5.974 -0.285 1.00 0.00 O ATOM 274 CB GLN A 16 -7.953 -3.235 -1.664 1.00 0.00 C ATOM 275 CG GLN A 16 -8.283 -3.888 -2.998 1.00 0.00 C ATOM 276 CD GLN A 16 -9.714 -4.386 -3.067 1.00 0.00 C ATOM 277 OE1 GLN A 16 -9.993 -5.549 -2.776 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.628 -3.505 -3.454 1.00 0.00 N ATOM 0 H GLN A 16 -5.515 -3.287 -1.373 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.518 -3.846 0.356 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.873 -2.849 -1.224 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.302 -2.379 -1.843 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -8.113 -3.171 -3.801 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.603 -4.723 -3.167 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.351 -2.551 -3.686 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.607 -3.782 -3.520 1.00 0.00 H new ATOM 287 N ARG A 17 -7.037 -6.379 -1.576 1.00 0.00 N ATOM 288 CA ARG A 17 -7.352 -7.775 -1.837 1.00 0.00 C ATOM 289 C ARG A 17 -7.780 -8.498 -0.569 1.00 0.00 C ATOM 290 O ARG A 17 -8.771 -9.228 -0.554 1.00 0.00 O ATOM 291 CB ARG A 17 -6.120 -8.467 -2.416 1.00 0.00 C ATOM 292 CG ARG A 17 -4.792 -7.884 -1.925 1.00 0.00 C ATOM 293 CD ARG A 17 -3.627 -8.795 -2.265 1.00 0.00 C ATOM 294 NE ARG A 17 -3.769 -10.117 -1.657 1.00 0.00 N ATOM 295 CZ ARG A 17 -3.093 -11.193 -2.055 1.00 0.00 C ATOM 296 NH1 ARG A 17 -2.232 -11.108 -3.061 1.00 0.00 N ATOM 297 NH2 ARG A 17 -3.281 -12.355 -1.445 1.00 0.00 N ATOM 0 H ARG A 17 -6.179 -6.061 -2.026 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.180 -7.810 -2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.157 -9.526 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.155 -8.400 -3.503 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.634 -6.905 -2.377 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.836 -7.734 -0.846 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.553 -8.900 -3.347 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.698 -8.338 -1.925 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.424 -10.221 -0.882 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.086 -10.216 -3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.716 -11.935 -3.362 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.943 -12.424 -0.672 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.764 -13.180 -1.749 1.00 0.00 H new ATOM 311 N SER A 18 -7.011 -8.293 0.482 1.00 0.00 N ATOM 312 CA SER A 18 -7.279 -8.929 1.769 1.00 0.00 C ATOM 313 C SER A 18 -8.297 -8.150 2.587 1.00 0.00 C ATOM 314 O SER A 18 -8.587 -8.503 3.730 1.00 0.00 O ATOM 315 CB SER A 18 -6.000 -9.056 2.576 1.00 0.00 C ATOM 316 OG SER A 18 -4.958 -9.632 1.809 1.00 0.00 O ATOM 0 H SER A 18 -6.190 -7.688 0.475 1.00 0.00 H new ATOM 0 HA SER A 18 -7.687 -9.917 1.554 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.692 -8.072 2.929 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.185 -9.668 3.459 1.00 0.00 H new ATOM 0 HG SER A 18 -4.148 -9.699 2.356 1.00 0.00 H new ATOM 322 N SER A 19 -8.848 -7.097 2.001 1.00 0.00 N ATOM 323 CA SER A 19 -9.847 -6.282 2.689 1.00 0.00 C ATOM 324 C SER A 19 -11.007 -7.140 3.185 1.00 0.00 C ATOM 325 O SER A 19 -11.825 -6.693 3.989 1.00 0.00 O ATOM 326 CB SER A 19 -10.380 -5.197 1.756 1.00 0.00 C ATOM 327 OG SER A 19 -11.175 -4.260 2.461 1.00 0.00 O ATOM 0 H SER A 19 -8.624 -6.785 1.056 1.00 0.00 H new ATOM 0 HA SER A 19 -9.364 -5.817 3.548 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.546 -4.683 1.278 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.970 -5.654 0.962 1.00 0.00 H new ATOM 0 HG SER A 19 -11.689 -4.724 3.155 1.00 0.00 H new ATOM 333 N ALA A 20 -11.073 -8.373 2.693 1.00 0.00 N ATOM 334 CA ALA A 20 -12.132 -9.301 3.076 1.00 0.00 C ATOM 335 C ALA A 20 -12.302 -9.362 4.589 1.00 0.00 C ATOM 336 O ALA A 20 -13.414 -9.533 5.085 1.00 0.00 O ATOM 337 CB ALA A 20 -11.843 -10.687 2.520 1.00 0.00 C ATOM 0 H ALA A 20 -10.403 -8.754 2.025 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.067 -8.935 2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.640 -11.370 2.813 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.788 -10.639 1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.893 -11.047 2.916 1.00 0.00 H new ATOM 343 N LYS A 21 -11.175 -9.236 5.293 1.00 0.00 N ATOM 344 CA LYS A 21 -11.103 -9.287 6.756 1.00 0.00 C ATOM 345 C LYS A 21 -12.470 -9.335 7.384 1.00 0.00 C ATOM 346 O LYS A 21 -12.947 -8.393 8.017 1.00 0.00 O ATOM 347 CB LYS A 21 -10.329 -8.103 7.307 1.00 0.00 C ATOM 348 CG LYS A 21 -10.475 -6.829 6.491 1.00 0.00 C ATOM 349 CD LYS A 21 -10.013 -5.609 7.272 1.00 0.00 C ATOM 350 CE LYS A 21 -8.611 -5.184 6.865 1.00 0.00 C ATOM 351 NZ LYS A 21 -7.593 -6.201 7.242 1.00 0.00 N ATOM 0 H LYS A 21 -10.266 -9.092 4.852 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.577 -10.207 7.012 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.662 -7.908 8.326 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.273 -8.367 7.362 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.894 -6.916 5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.517 -6.701 6.198 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.707 -4.785 7.105 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.032 -5.830 8.339 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.579 -5.020 5.788 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.368 -4.233 7.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.641 -5.812 7.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.707 -6.451 8.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.719 -7.051 6.657 1.00 0.00 H new ATOM 365 N LYS A 22 -13.071 -10.470 7.174 1.00 0.00 N ATOM 366 CA LYS A 22 -14.409 -10.765 7.678 1.00 0.00 C ATOM 367 C LYS A 22 -14.377 -11.150 9.157 1.00 0.00 C ATOM 368 O LYS A 22 -15.423 -11.370 9.768 1.00 0.00 O ATOM 369 CB LYS A 22 -15.045 -11.890 6.860 1.00 0.00 C ATOM 370 CG LYS A 22 -16.563 -11.897 6.914 1.00 0.00 C ATOM 371 CD LYS A 22 -17.135 -13.194 6.362 1.00 0.00 C ATOM 372 CE LYS A 22 -16.783 -14.380 7.247 1.00 0.00 C ATOM 373 NZ LYS A 22 -17.960 -15.259 7.491 1.00 0.00 N ATOM 0 H LYS A 22 -12.653 -11.235 6.644 1.00 0.00 H new ATOM 0 HA LYS A 22 -15.009 -9.861 7.577 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -14.727 -11.797 5.822 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -14.672 -12.848 7.223 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -16.892 -11.763 7.944 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -16.952 -11.054 6.343 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -18.219 -13.109 6.280 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -16.751 -13.363 5.356 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -15.988 -14.960 6.778 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -16.395 -14.020 8.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -17.679 -16.055 8.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -18.710 -14.713 7.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -18.315 -15.624 6.584 1.00 0.00 H new ATOM 387 N LYS A 23 -13.179 -11.225 9.731 1.00 0.00 N ATOM 388 CA LYS A 23 -13.027 -11.574 11.137 1.00 0.00 C ATOM 389 C LYS A 23 -11.996 -10.669 11.796 1.00 0.00 C ATOM 390 O LYS A 23 -11.003 -11.138 12.356 1.00 0.00 O ATOM 391 CB LYS A 23 -12.613 -13.041 11.280 1.00 0.00 C ATOM 392 CG LYS A 23 -11.319 -13.380 10.559 1.00 0.00 C ATOM 393 CD LYS A 23 -11.584 -14.090 9.240 1.00 0.00 C ATOM 394 CE LYS A 23 -10.691 -13.558 8.131 1.00 0.00 C ATOM 395 NZ LYS A 23 -10.915 -14.273 6.845 1.00 0.00 N ATOM 0 H LYS A 23 -12.301 -11.049 9.243 1.00 0.00 H new ATOM 0 HA LYS A 23 -13.986 -11.433 11.636 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.502 -13.277 12.338 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.411 -13.675 10.894 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.754 -12.466 10.374 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.701 -14.013 11.196 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.416 -15.160 9.362 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.629 -13.961 8.960 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.880 -12.494 7.992 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.647 -13.660 8.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.287 -13.880 6.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.710 -15.285 6.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.905 -14.154 6.550 1.00 0.00 H new ATOM 409 N ARG A 24 -12.242 -9.370 11.724 1.00 0.00 N ATOM 410 CA ARG A 24 -11.342 -8.383 12.311 1.00 0.00 C ATOM 411 C ARG A 24 -9.947 -8.487 11.702 1.00 0.00 C ATOM 412 O ARG A 24 -9.643 -7.697 10.784 1.00 0.00 O ATOM 413 CB ARG A 24 -11.264 -8.572 13.827 1.00 0.00 C ATOM 414 CG ARG A 24 -12.383 -7.871 14.585 1.00 0.00 C ATOM 415 CD ARG A 24 -13.189 -8.846 15.432 1.00 0.00 C ATOM 416 NE ARG A 24 -13.027 -8.590 16.861 1.00 0.00 N ATOM 417 CZ ARG A 24 -11.977 -8.995 17.573 1.00 0.00 C ATOM 418 NH1 ARG A 24 -10.994 -9.672 16.992 1.00 0.00 N ATOM 419 NH2 ARG A 24 -11.910 -8.721 18.868 1.00 0.00 N ATOM 420 OXT ARG A 24 -9.170 -9.358 12.148 1.00 0.00 O ATOM 0 H ARG A 24 -13.060 -8.971 11.263 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.740 -7.392 12.095 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.294 -9.638 14.054 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.304 -8.197 14.183 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.959 -7.097 15.225 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.044 -7.372 13.877 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.244 -8.771 15.167 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.876 -9.866 15.208 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.761 -8.070 17.342 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.041 -9.884 15.995 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.192 -9.980 17.542 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.662 -8.200 19.319 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.106 -9.031 19.414 1.00 0.00 H new TER 434 ARG A 24