USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 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 Set 1.1: A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00402) USER MOD Single : A 7 LYS NZ :NH3+ -147:sc= -0.387 (180deg=-1.66!) 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 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 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -3.424 14.095 -4.927 1.00 0.00 N ATOM 18 CA LEU A 2 -4.659 14.588 -5.520 1.00 0.00 C ATOM 19 C LEU A 2 -5.426 15.436 -4.492 1.00 0.00 C ATOM 20 O LEU A 2 -4.928 16.473 -4.052 1.00 0.00 O ATOM 21 CB LEU A 2 -5.495 13.401 -6.035 1.00 0.00 C ATOM 22 CG LEU A 2 -4.693 12.163 -6.429 1.00 0.00 C ATOM 23 CD1 LEU A 2 -4.315 11.366 -5.188 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.491 11.306 -7.396 1.00 0.00 C ATOM 0 HA LEU A 2 -4.437 15.229 -6.373 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.211 13.120 -5.263 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.071 13.731 -6.899 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.777 12.479 -6.927 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.743 10.485 -5.481 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.711 11.987 -4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.220 11.054 -4.666 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.908 10.426 -7.669 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.421 10.992 -6.922 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.718 11.884 -8.292 1.00 0.00 H new ATOM 36 N SER A 3 -6.616 14.994 -4.087 1.00 0.00 N ATOM 37 CA SER A 3 -7.407 15.708 -3.098 1.00 0.00 C ATOM 38 C SER A 3 -7.941 14.718 -2.069 1.00 0.00 C ATOM 39 O SER A 3 -8.470 15.105 -1.026 1.00 0.00 O ATOM 40 CB SER A 3 -8.564 16.451 -3.767 1.00 0.00 C ATOM 41 OG SER A 3 -8.088 17.388 -4.718 1.00 0.00 O ATOM 0 H SER A 3 -7.051 14.139 -4.434 1.00 0.00 H new ATOM 0 HA SER A 3 -6.775 16.443 -2.601 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.225 15.736 -4.256 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.156 16.966 -3.010 1.00 0.00 H new ATOM 0 HG SER A 3 -8.848 17.848 -5.132 1.00 0.00 H new ATOM 47 N ARG A 4 -7.796 13.432 -2.384 1.00 0.00 N ATOM 48 CA ARG A 4 -8.253 12.363 -1.522 1.00 0.00 C ATOM 49 C ARG A 4 -7.080 11.561 -0.994 1.00 0.00 C ATOM 50 O ARG A 4 -7.107 11.033 0.118 1.00 0.00 O ATOM 51 CB ARG A 4 -9.169 11.444 -2.324 1.00 0.00 C ATOM 52 CG ARG A 4 -8.430 10.478 -3.250 1.00 0.00 C ATOM 53 CD ARG A 4 -9.170 10.308 -4.565 1.00 0.00 C ATOM 54 NE ARG A 4 -10.423 9.576 -4.398 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.427 9.615 -5.271 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.327 10.343 -6.377 1.00 0.00 N ATOM 57 NH2 ARG A 4 -12.535 8.925 -5.039 1.00 0.00 N ATOM 0 H ARG A 4 -7.357 13.110 -3.247 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.788 12.793 -0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.784 10.868 -1.632 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.847 12.055 -2.920 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.424 10.851 -3.441 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.324 9.510 -2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.377 11.289 -4.993 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.533 9.779 -5.274 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.535 9.001 -3.563 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.477 10.876 -6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.100 10.369 -7.042 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.618 8.364 -4.191 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.304 8.955 -5.708 1.00 0.00 H new ATOM 71 N GLY A 5 -6.073 11.449 -1.834 1.00 0.00 N ATOM 72 CA GLY A 5 -4.902 10.679 -1.500 1.00 0.00 C ATOM 73 C GLY A 5 -5.052 9.257 -1.980 1.00 0.00 C ATOM 74 O GLY A 5 -4.619 8.321 -1.311 1.00 0.00 O ATOM 0 H GLY A 5 -6.046 11.885 -2.756 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.020 11.131 -1.954 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.747 10.691 -0.421 1.00 0.00 H new ATOM 78 N LYS A 6 -5.680 9.097 -3.150 1.00 0.00 N ATOM 79 CA LYS A 6 -5.895 7.773 -3.719 1.00 0.00 C ATOM 80 C LYS A 6 -4.587 7.110 -4.071 1.00 0.00 C ATOM 81 O LYS A 6 -4.529 5.898 -4.262 1.00 0.00 O ATOM 82 CB LYS A 6 -6.791 7.820 -4.929 1.00 0.00 C ATOM 83 CG LYS A 6 -6.368 8.834 -5.978 1.00 0.00 C ATOM 84 CD LYS A 6 -7.098 8.614 -7.293 1.00 0.00 C ATOM 85 CE LYS A 6 -6.206 7.934 -8.319 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.075 6.474 -8.062 1.00 0.00 N ATOM 0 H LYS A 6 -6.044 9.865 -3.714 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.393 7.180 -2.952 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.818 6.831 -5.386 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.807 8.050 -4.607 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.569 9.841 -5.613 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.293 8.763 -6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.985 8.005 -7.120 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.440 9.572 -7.685 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.616 8.091 -9.317 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.218 8.395 -8.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.473 6.045 -8.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.645 6.323 -7.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.016 6.032 -8.085 1.00 0.00 H new ATOM 100 N LYS A 7 -3.520 7.895 -4.087 1.00 0.00 N ATOM 101 CA LYS A 7 -2.198 7.355 -4.329 1.00 0.00 C ATOM 102 C LYS A 7 -1.989 6.197 -3.366 1.00 0.00 C ATOM 103 O LYS A 7 -1.177 5.299 -3.582 1.00 0.00 O ATOM 104 CB LYS A 7 -1.151 8.442 -4.108 1.00 0.00 C ATOM 105 CG LYS A 7 -0.600 8.513 -2.689 1.00 0.00 C ATOM 106 CD LYS A 7 -1.698 8.771 -1.670 1.00 0.00 C ATOM 107 CE LYS A 7 -1.568 10.144 -1.036 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.170 10.433 -0.612 1.00 0.00 N ATOM 0 H LYS A 7 -3.547 8.903 -3.936 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.101 7.003 -5.356 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.323 8.276 -4.797 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.589 9.407 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.093 7.578 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.146 9.305 -2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.671 8.685 -2.154 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.660 8.007 -0.893 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.896 10.903 -1.746 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.229 10.208 -0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.182 11.026 0.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.322 9.540 -0.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.327 10.935 -1.375 1.00 0.00 H new ATOM 122 N TRP A 8 -2.774 6.252 -2.304 1.00 0.00 N ATOM 123 CA TRP A 8 -2.766 5.230 -1.265 1.00 0.00 C ATOM 124 C TRP A 8 -3.465 4.009 -1.774 1.00 0.00 C ATOM 125 O TRP A 8 -3.004 2.895 -1.572 1.00 0.00 O ATOM 126 CB TRP A 8 -3.456 5.700 0.021 1.00 0.00 C ATOM 127 CG TRP A 8 -4.939 5.425 0.058 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.860 5.927 -0.794 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.662 4.586 0.972 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.115 5.498 -0.468 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.025 4.674 0.622 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.300 3.784 2.055 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.018 3.994 1.321 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.286 3.108 2.745 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.630 3.222 2.380 1.00 0.00 C ATOM 0 H TRP A 8 -3.438 7.008 -2.135 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.725 5.014 -1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.985 5.211 0.873 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.293 6.771 0.138 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.634 6.581 -1.623 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.975 5.749 -0.955 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.265 3.694 2.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.057 4.073 1.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.014 2.481 3.581 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.378 2.688 2.947 1.00 0.00 H new ATOM 146 N THR A 9 -4.580 4.250 -2.461 1.00 0.00 N ATOM 147 CA THR A 9 -5.383 3.189 -3.035 1.00 0.00 C ATOM 148 C THR A 9 -4.474 2.315 -3.850 1.00 0.00 C ATOM 149 O THR A 9 -4.677 1.120 -3.972 1.00 0.00 O ATOM 150 CB THR A 9 -6.508 3.766 -3.896 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.770 3.307 -3.446 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.386 3.411 -5.360 1.00 0.00 C ATOM 0 H THR A 9 -4.946 5.187 -2.631 1.00 0.00 H new ATOM 0 HA THR A 9 -5.854 2.603 -2.246 1.00 0.00 H new ATOM 0 HB THR A 9 -6.421 4.848 -3.794 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.476 3.688 -4.008 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.216 3.852 -5.912 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.444 3.797 -5.751 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.409 2.327 -5.475 1.00 0.00 H new ATOM 160 N GLU A 10 -3.437 2.938 -4.357 1.00 0.00 N ATOM 161 CA GLU A 10 -2.422 2.252 -5.112 1.00 0.00 C ATOM 162 C GLU A 10 -1.916 1.080 -4.298 1.00 0.00 C ATOM 163 O GLU A 10 -1.648 -0.001 -4.822 1.00 0.00 O ATOM 164 CB GLU A 10 -1.306 3.261 -5.407 1.00 0.00 C ATOM 165 CG GLU A 10 -0.004 3.018 -4.645 1.00 0.00 C ATOM 166 CD GLU A 10 0.872 1.942 -5.265 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.327 0.929 -5.750 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.110 2.108 -5.256 1.00 0.00 O ATOM 0 H GLU A 10 -3.275 3.940 -4.256 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.808 1.862 -6.054 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.093 3.244 -6.476 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.668 4.261 -5.170 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.559 3.950 -4.598 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.240 2.736 -3.619 1.00 0.00 H new ATOM 175 N LYS A 11 -1.821 1.309 -3.005 1.00 0.00 N ATOM 176 CA LYS A 11 -1.380 0.294 -2.092 1.00 0.00 C ATOM 177 C LYS A 11 -2.474 -0.695 -1.852 1.00 0.00 C ATOM 178 O LYS A 11 -2.241 -1.878 -1.714 1.00 0.00 O ATOM 179 CB LYS A 11 -1.015 0.885 -0.760 1.00 0.00 C ATOM 180 CG LYS A 11 -0.256 2.185 -0.844 1.00 0.00 C ATOM 181 CD LYS A 11 -0.352 2.978 0.457 1.00 0.00 C ATOM 182 CE LYS A 11 -1.250 2.295 1.489 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.214 2.988 2.807 1.00 0.00 N ATOM 0 H LYS A 11 -2.048 2.201 -2.566 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.510 -0.185 -2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.927 1.047 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.414 0.162 -0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.791 1.982 -1.070 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.649 2.784 -1.665 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.646 3.107 0.876 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.739 3.974 0.245 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.275 2.273 1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.934 1.259 1.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.836 2.492 3.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.241 2.987 3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.540 3.969 2.692 1.00 0.00 H new ATOM 197 N LEU A 12 -3.684 -0.212 -1.831 1.00 0.00 N ATOM 198 CA LEU A 12 -4.790 -1.103 -1.630 1.00 0.00 C ATOM 199 C LEU A 12 -5.051 -1.750 -2.939 1.00 0.00 C ATOM 200 O LEU A 12 -5.341 -2.940 -3.029 1.00 0.00 O ATOM 201 CB LEU A 12 -6.032 -0.476 -1.082 1.00 0.00 C ATOM 202 CG LEU A 12 -5.956 0.930 -0.539 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.634 0.939 0.795 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.527 1.434 -0.441 1.00 0.00 C ATOM 0 H LEU A 12 -3.927 0.772 -1.948 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.512 -1.817 -0.855 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.783 -0.485 -1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.402 -1.119 -0.283 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.459 1.612 -1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.596 1.944 1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.674 0.634 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.127 0.246 1.466 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.526 2.450 -0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.957 0.785 0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.071 1.430 -1.431 1.00 0.00 H new ATOM 216 N ALA A 13 -4.783 -0.983 -3.973 1.00 0.00 N ATOM 217 CA ALA A 13 -4.831 -1.535 -5.292 1.00 0.00 C ATOM 218 C ALA A 13 -3.848 -2.693 -5.259 1.00 0.00 C ATOM 219 O ALA A 13 -3.855 -3.575 -6.117 1.00 0.00 O ATOM 220 CB ALA A 13 -4.451 -0.503 -6.346 1.00 0.00 C ATOM 0 H ALA A 13 -4.535 0.005 -3.921 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.835 -1.860 -5.564 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.499 -0.959 -7.335 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.144 0.337 -6.299 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.438 -0.148 -6.159 1.00 0.00 H new ATOM 226 N ARG A 14 -3.018 -2.683 -4.190 1.00 0.00 N ATOM 227 CA ARG A 14 -2.048 -3.732 -3.963 1.00 0.00 C ATOM 228 C ARG A 14 -2.526 -4.681 -2.881 1.00 0.00 C ATOM 229 O ARG A 14 -2.075 -5.824 -2.811 1.00 0.00 O ATOM 230 CB ARG A 14 -0.708 -3.148 -3.504 1.00 0.00 C ATOM 231 CG ARG A 14 -0.503 -3.240 -1.986 1.00 0.00 C ATOM 232 CD ARG A 14 0.464 -2.202 -1.485 1.00 0.00 C ATOM 233 NE ARG A 14 1.846 -2.483 -1.876 1.00 0.00 N ATOM 234 CZ ARG A 14 2.470 -1.906 -2.908 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.835 -1.042 -3.698 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.736 -2.207 -3.160 1.00 0.00 N ATOM 0 H ARG A 14 -3.016 -1.950 -3.481 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.925 -4.262 -4.907 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.103 -3.674 -4.007 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.649 -2.104 -3.811 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.462 -3.116 -1.482 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.134 -4.233 -1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.173 -1.225 -1.870 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.402 -2.148 -0.398 1.00 0.00 H new ATOM 0 HE ARG A 14 2.368 -3.164 -1.325 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.857 -0.811 -3.520 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.326 -0.611 -4.481 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.229 -2.876 -2.568 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.217 -1.770 -3.946 1.00 0.00 H new ATOM 250 N PHE A 15 -3.374 -4.185 -1.976 1.00 0.00 N ATOM 251 CA PHE A 15 -3.794 -5.016 -0.860 1.00 0.00 C ATOM 252 C PHE A 15 -5.295 -5.168 -0.720 1.00 0.00 C ATOM 253 O PHE A 15 -5.769 -6.232 -0.322 1.00 0.00 O ATOM 254 CB PHE A 15 -3.168 -4.474 0.405 1.00 0.00 C ATOM 255 CG PHE A 15 -3.590 -3.111 0.781 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.881 -2.844 1.181 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.665 -2.093 0.786 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.231 -1.598 1.588 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.007 -0.846 1.172 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.293 -0.584 1.588 1.00 0.00 C ATOM 0 H PHE A 15 -3.768 -3.245 -1.995 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.443 -6.029 -1.057 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.404 -5.150 1.227 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.084 -4.482 0.287 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.620 -3.632 1.171 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.650 -2.295 0.476 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.242 -1.399 1.912 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.273 -0.054 1.155 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.567 0.409 1.913 1.00 0.00 H new ATOM 270 N GLN A 16 -6.045 -4.134 -1.058 1.00 0.00 N ATOM 271 CA GLN A 16 -7.504 -4.194 -0.994 1.00 0.00 C ATOM 272 C GLN A 16 -8.009 -5.567 -1.422 1.00 0.00 C ATOM 273 O GLN A 16 -9.033 -6.053 -0.946 1.00 0.00 O ATOM 274 CB GLN A 16 -8.091 -3.133 -1.909 1.00 0.00 C ATOM 275 CG GLN A 16 -8.519 -1.893 -1.172 1.00 0.00 C ATOM 276 CD GLN A 16 -9.996 -1.885 -0.831 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.405 -2.371 0.224 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.807 -1.333 -1.726 1.00 0.00 N ATOM 0 H GLN A 16 -5.673 -3.241 -1.380 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.815 -4.015 0.035 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.353 -2.864 -2.664 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -8.949 -3.550 -2.436 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.939 -1.805 -0.253 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.288 -1.018 -1.780 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.425 -0.942 -2.587 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.812 -1.300 -1.552 1.00 0.00 H new ATOM 287 N ARG A 17 -7.251 -6.181 -2.319 1.00 0.00 N ATOM 288 CA ARG A 17 -7.546 -7.508 -2.842 1.00 0.00 C ATOM 289 C ARG A 17 -7.979 -8.463 -1.736 1.00 0.00 C ATOM 290 O ARG A 17 -8.756 -9.391 -1.964 1.00 0.00 O ATOM 291 CB ARG A 17 -6.301 -8.061 -3.534 1.00 0.00 C ATOM 292 CG ARG A 17 -4.994 -7.511 -2.965 1.00 0.00 C ATOM 293 CD ARG A 17 -3.818 -8.412 -3.283 1.00 0.00 C ATOM 294 NE ARG A 17 -3.902 -8.981 -4.627 1.00 0.00 N ATOM 295 CZ ARG A 17 -3.252 -10.077 -5.010 1.00 0.00 C ATOM 296 NH1 ARG A 17 -2.463 -10.722 -4.160 1.00 0.00 N ATOM 297 NH2 ARG A 17 -3.390 -10.530 -6.249 1.00 0.00 N ATOM 0 H ARG A 17 -6.404 -5.767 -2.709 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.369 -7.421 -3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.298 -9.147 -3.446 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.352 -7.828 -4.598 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.810 -6.517 -3.372 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.086 -7.401 -1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.892 -7.844 -3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.773 -9.219 -2.551 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.494 -8.510 -5.311 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.352 -10.378 -3.206 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.968 -11.562 -4.461 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.994 -10.038 -6.907 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.892 -11.370 -6.543 1.00 0.00 H new ATOM 311 N SER A 18 -7.462 -8.227 -0.540 1.00 0.00 N ATOM 312 CA SER A 18 -7.778 -9.058 0.617 1.00 0.00 C ATOM 313 C SER A 18 -9.118 -8.682 1.239 1.00 0.00 C ATOM 314 O SER A 18 -9.427 -9.087 2.360 1.00 0.00 O ATOM 315 CB SER A 18 -6.697 -8.924 1.672 1.00 0.00 C ATOM 316 OG SER A 18 -5.450 -9.400 1.197 1.00 0.00 O ATOM 0 H SER A 18 -6.817 -7.462 -0.342 1.00 0.00 H new ATOM 0 HA SER A 18 -7.835 -10.087 0.263 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.601 -7.879 1.966 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.985 -9.481 2.563 1.00 0.00 H new ATOM 0 HG SER A 18 -4.773 -9.299 1.898 1.00 0.00 H new ATOM 322 N SER A 19 -9.912 -7.910 0.511 1.00 0.00 N ATOM 323 CA SER A 19 -11.223 -7.481 0.993 1.00 0.00 C ATOM 324 C SER A 19 -12.052 -8.664 1.493 1.00 0.00 C ATOM 325 O SER A 19 -13.060 -8.482 2.177 1.00 0.00 O ATOM 326 CB SER A 19 -11.978 -6.749 -0.117 1.00 0.00 C ATOM 327 OG SER A 19 -12.633 -5.596 0.384 1.00 0.00 O ATOM 0 H SER A 19 -9.673 -7.565 -0.419 1.00 0.00 H new ATOM 0 HA SER A 19 -11.063 -6.803 1.832 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.282 -6.462 -0.906 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.710 -7.420 -0.567 1.00 0.00 H new ATOM 0 HG SER A 19 -13.107 -5.146 -0.346 1.00 0.00 H new ATOM 333 N ALA A 20 -11.623 -9.876 1.152 1.00 0.00 N ATOM 334 CA ALA A 20 -12.326 -11.084 1.569 1.00 0.00 C ATOM 335 C ALA A 20 -12.406 -11.174 3.084 1.00 0.00 C ATOM 336 O ALA A 20 -13.385 -11.671 3.642 1.00 0.00 O ATOM 337 CB ALA A 20 -11.629 -12.312 1.009 1.00 0.00 C ATOM 0 H ALA A 20 -10.791 -10.047 0.587 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.342 -11.039 1.177 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.161 -13.209 1.326 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.621 -12.261 -0.080 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.604 -12.349 1.378 1.00 0.00 H new ATOM 343 N LYS A 21 -11.376 -10.667 3.740 1.00 0.00 N ATOM 344 CA LYS A 21 -11.314 -10.656 5.186 1.00 0.00 C ATOM 345 C LYS A 21 -11.035 -9.249 5.669 1.00 0.00 C ATOM 346 O LYS A 21 -9.969 -8.941 6.203 1.00 0.00 O ATOM 347 CB LYS A 21 -10.236 -11.591 5.695 1.00 0.00 C ATOM 348 CG LYS A 21 -10.195 -12.936 4.986 1.00 0.00 C ATOM 349 CD LYS A 21 -8.782 -13.493 4.931 1.00 0.00 C ATOM 350 CE LYS A 21 -8.031 -12.984 3.712 1.00 0.00 C ATOM 351 NZ LYS A 21 -6.764 -13.733 3.486 1.00 0.00 N ATOM 0 H LYS A 21 -10.563 -10.253 3.284 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.274 -10.999 5.573 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.267 -11.105 5.585 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.389 -11.759 6.761 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.845 -13.641 5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.584 -12.827 3.974 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.243 -13.211 5.836 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.820 -14.582 4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.667 -13.073 2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.808 -11.925 3.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.282 -13.355 2.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.146 -13.628 4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.978 -14.740 3.339 1.00 0.00 H new ATOM 365 N LYS A 22 -12.015 -8.416 5.462 1.00 0.00 N ATOM 366 CA LYS A 22 -11.951 -7.009 5.848 1.00 0.00 C ATOM 367 C LYS A 22 -11.936 -6.842 7.370 1.00 0.00 C ATOM 368 O LYS A 22 -11.696 -5.746 7.875 1.00 0.00 O ATOM 369 CB LYS A 22 -13.135 -6.244 5.254 1.00 0.00 C ATOM 370 CG LYS A 22 -12.788 -5.473 3.990 1.00 0.00 C ATOM 371 CD LYS A 22 -12.577 -3.996 4.278 1.00 0.00 C ATOM 372 CE LYS A 22 -11.780 -3.321 3.174 1.00 0.00 C ATOM 373 NZ LYS A 22 -10.313 -3.476 3.374 1.00 0.00 N ATOM 0 H LYS A 22 -12.894 -8.683 5.018 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.020 -6.601 5.455 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.937 -6.948 5.032 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.519 -5.548 6.000 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.885 -5.890 3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -13.588 -5.591 3.259 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.544 -3.503 4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.055 -3.880 5.228 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.062 -3.746 2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.032 -2.261 3.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.805 -3.002 2.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.039 -3.048 4.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.068 -4.487 3.380 1.00 0.00 H new ATOM 387 N LYS A 23 -12.184 -7.929 8.096 1.00 0.00 N ATOM 388 CA LYS A 23 -12.187 -7.887 9.551 1.00 0.00 C ATOM 389 C LYS A 23 -11.458 -9.097 10.120 1.00 0.00 C ATOM 390 O LYS A 23 -12.017 -9.869 10.899 1.00 0.00 O ATOM 391 CB LYS A 23 -13.623 -7.840 10.080 1.00 0.00 C ATOM 392 CG LYS A 23 -14.487 -6.788 9.403 1.00 0.00 C ATOM 393 CD LYS A 23 -15.463 -7.416 8.422 1.00 0.00 C ATOM 394 CE LYS A 23 -16.700 -6.551 8.236 1.00 0.00 C ATOM 395 NZ LYS A 23 -17.665 -6.713 9.359 1.00 0.00 N ATOM 0 H LYS A 23 -12.385 -8.847 7.699 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.666 -6.984 9.870 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.084 -8.819 9.944 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.600 -7.644 11.152 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.038 -6.228 10.158 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.850 -6.075 8.879 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.971 -7.561 7.460 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -15.758 -8.402 8.781 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.403 -5.505 8.160 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -17.188 -6.813 7.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.494 -6.107 9.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.968 -7.706 9.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.208 -6.439 10.252 1.00 0.00 H new ATOM 409 N ARG A 24 -10.203 -9.249 9.722 1.00 0.00 N ATOM 410 CA ARG A 24 -9.381 -10.361 10.185 1.00 0.00 C ATOM 411 C ARG A 24 -7.977 -9.885 10.548 1.00 0.00 C ATOM 412 O ARG A 24 -7.568 -10.083 11.710 1.00 0.00 O ATOM 413 CB ARG A 24 -9.301 -11.448 9.113 1.00 0.00 C ATOM 414 CG ARG A 24 -10.474 -12.414 9.139 1.00 0.00 C ATOM 415 CD ARG A 24 -10.127 -13.731 8.463 1.00 0.00 C ATOM 416 NE ARG A 24 -9.062 -14.443 9.167 1.00 0.00 N ATOM 417 CZ ARG A 24 -8.804 -15.739 9.004 1.00 0.00 C ATOM 418 NH1 ARG A 24 -9.530 -16.467 8.166 1.00 0.00 N ATOM 419 NH2 ARG A 24 -7.816 -16.307 9.682 1.00 0.00 N ATOM 420 OXT ARG A 24 -7.299 -9.319 9.664 1.00 0.00 O ATOM 0 H ARG A 24 -9.730 -8.615 9.078 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.848 -10.777 11.078 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.251 -10.976 8.132 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.376 -12.009 9.244 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.770 -12.601 10.171 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.330 -11.962 8.639 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.016 -14.361 8.418 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.818 -13.541 7.435 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.483 -13.916 9.821 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.291 -16.034 7.642 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.327 -17.459 8.045 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.255 -15.751 10.327 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.617 -17.300 9.558 1.00 0.00 H new