USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 170:sc= -0.572 USER MOD ----------------------------------------------------------------- ATOM 59 N SER A 4 0.067 -6.152 -5.559 1.00 62.44 N ATOM 60 CA SER A 4 -0.011 -6.944 -6.782 1.00 2.41 C ATOM 61 C SER A 4 0.207 -6.067 -8.011 1.00 44.22 C ATOM 62 O SER A 4 0.643 -6.545 -9.059 1.00 12.02 O ATOM 63 CB SER A 4 -1.368 -7.644 -6.875 1.00 63.14 C ATOM 64 OG SER A 4 -1.463 -8.698 -5.933 1.00 73.44 O ATOM 0 HA SER A 4 0.777 -7.697 -6.750 1.00 2.41 H new ATOM 0 HB2 SER A 4 -2.166 -6.922 -6.700 1.00 63.14 H new ATOM 0 HB3 SER A 4 -1.510 -8.038 -7.882 1.00 63.14 H new ATOM 0 HG SER A 4 -2.340 -9.129 -6.011 1.00 73.44 H new ATOM 70 N ARG A 5 -0.099 -4.781 -7.875 1.00 5.32 N ATOM 71 CA ARG A 5 0.062 -3.836 -8.974 1.00 25.32 C ATOM 72 C ARG A 5 1.485 -3.881 -9.525 1.00 12.43 C ATOM 73 O ARG A 5 1.719 -3.573 -10.694 1.00 30.05 O ATOM 74 CB ARG A 5 -0.272 -2.418 -8.508 1.00 43.25 C ATOM 75 CG ARG A 5 -1.046 -1.607 -9.535 1.00 2.23 C ATOM 76 CD ARG A 5 -2.128 -0.764 -8.878 1.00 22.13 C ATOM 77 NE ARG A 5 -3.428 -1.430 -8.898 1.00 3.41 N ATOM 78 CZ ARG A 5 -4.153 -1.593 -9.999 1.00 2.41 C ATOM 79 NH1 ARG A 5 -3.707 -1.141 -11.163 1.00 71.11 N ATOM 80 NH2 ARG A 5 -5.326 -2.209 -9.937 1.00 13.13 N ATOM 0 H ARG A 5 -0.460 -4.369 -7.014 1.00 5.32 H new ATOM 0 HA ARG A 5 -0.626 -4.121 -9.770 1.00 25.32 H new ATOM 0 HB2 ARG A 5 -0.854 -2.474 -7.588 1.00 43.25 H new ATOM 0 HB3 ARG A 5 0.654 -1.896 -8.268 1.00 43.25 H new ATOM 0 HG2 ARG A 5 -0.360 -0.959 -10.081 1.00 2.23 H new ATOM 0 HG3 ARG A 5 -1.499 -2.279 -10.264 1.00 2.23 H new ATOM 0 HD2 ARG A 5 -1.846 -0.551 -7.847 1.00 22.13 H new ATOM 0 HD3 ARG A 5 -2.203 0.194 -9.392 1.00 22.13 H new ATOM 0 HE ARG A 5 -3.799 -1.789 -8.019 1.00 3.41 H new ATOM 0 HH11 ARG A 5 -2.805 -0.667 -11.214 1.00 71.11 H new ATOM 0 HH12 ARG A 5 -4.266 -1.267 -12.007 1.00 71.11 H new ATOM 0 HH21 ARG A 5 -5.672 -2.558 -9.043 1.00 13.13 H new ATOM 0 HH22 ARG A 5 -5.882 -2.334 -10.783 1.00 13.13 H new ATOM 94 N VAL A 6 2.432 -4.265 -8.674 1.00 54.24 N ATOM 95 CA VAL A 6 3.831 -4.350 -9.076 1.00 13.13 C ATOM 96 C VAL A 6 4.022 -5.375 -10.188 1.00 0.01 C ATOM 97 O VAL A 6 5.047 -5.382 -10.870 1.00 35.34 O ATOM 98 CB VAL A 6 4.734 -4.725 -7.886 1.00 20.01 C ATOM 99 CG1 VAL A 6 6.199 -4.531 -8.246 1.00 22.04 C ATOM 100 CG2 VAL A 6 4.365 -3.906 -6.658 1.00 51.13 C ATOM 0 H VAL A 6 2.256 -4.522 -7.703 1.00 54.24 H new ATOM 0 HA VAL A 6 4.116 -3.364 -9.443 1.00 13.13 H new ATOM 0 HB VAL A 6 4.578 -5.778 -7.652 1.00 20.01 H new ATOM 0 HG11 VAL A 6 6.822 -4.801 -7.393 1.00 22.04 H new ATOM 0 HG12 VAL A 6 6.452 -5.165 -9.095 1.00 22.04 H new ATOM 0 HG13 VAL A 6 6.374 -3.487 -8.508 1.00 22.04 H new ATOM 0 HG21 VAL A 6 5.013 -4.184 -5.827 1.00 51.13 H new ATOM 0 HG22 VAL A 6 4.490 -2.846 -6.877 1.00 51.13 H new ATOM 0 HG23 VAL A 6 3.327 -4.101 -6.389 1.00 51.13 H new ATOM 110 N ALA A 7 3.028 -6.239 -10.366 1.00 23.32 N ATOM 111 CA ALA A 7 3.086 -7.268 -11.397 1.00 52.32 C ATOM 112 C ALA A 7 3.458 -6.669 -12.749 1.00 53.24 C ATOM 113 O ALA A 7 3.973 -7.363 -13.626 1.00 23.14 O ATOM 114 CB ALA A 7 1.754 -7.998 -11.489 1.00 41.34 C ATOM 0 H ALA A 7 2.173 -6.247 -9.810 1.00 23.32 H new ATOM 0 HA ALA A 7 3.861 -7.983 -11.120 1.00 52.32 H new ATOM 0 HB1 ALA A 7 1.811 -8.764 -12.263 1.00 41.34 H new ATOM 0 HB2 ALA A 7 1.529 -8.467 -10.531 1.00 41.34 H new ATOM 0 HB3 ALA A 7 0.966 -7.287 -11.739 1.00 41.34 H new ATOM 120 N ARG A 8 3.192 -5.377 -12.912 1.00 43.23 N ATOM 121 CA ARG A 8 3.498 -4.685 -14.159 1.00 74.40 C ATOM 122 C ARG A 8 4.929 -4.971 -14.603 1.00 4.05 C ATOM 123 O ARG A 8 5.252 -4.887 -15.787 1.00 33.02 O ATOM 124 CB ARG A 8 3.294 -3.178 -13.994 1.00 64.21 C ATOM 125 CG ARG A 8 3.872 -2.623 -12.702 1.00 63.54 C ATOM 126 CD ARG A 8 4.780 -1.432 -12.965 1.00 21.04 C ATOM 127 NE ARG A 8 5.792 -1.275 -11.923 1.00 60.23 N ATOM 128 CZ ARG A 8 6.660 -0.271 -11.888 1.00 5.32 C ATOM 129 NH1 ARG A 8 6.640 0.661 -12.831 1.00 0.34 N ATOM 130 NH2 ARG A 8 7.552 -0.197 -10.907 1.00 55.24 N ATOM 0 H ARG A 8 2.765 -4.788 -12.197 1.00 43.23 H new ATOM 0 HA ARG A 8 2.818 -5.054 -14.927 1.00 74.40 H new ATOM 0 HB2 ARG A 8 3.753 -2.663 -14.838 1.00 64.21 H new ATOM 0 HB3 ARG A 8 2.227 -2.958 -14.029 1.00 64.21 H new ATOM 0 HG2 ARG A 8 3.061 -2.324 -12.038 1.00 63.54 H new ATOM 0 HG3 ARG A 8 4.433 -3.403 -12.188 1.00 63.54 H new ATOM 0 HD2 ARG A 8 5.270 -1.556 -13.931 1.00 21.04 H new ATOM 0 HD3 ARG A 8 4.179 -0.525 -13.027 1.00 21.04 H new ATOM 0 HE ARG A 8 5.834 -1.975 -11.182 1.00 60.23 H new ATOM 0 HH11 ARG A 8 5.956 0.608 -13.586 1.00 0.34 H new ATOM 0 HH12 ARG A 8 7.308 1.431 -12.801 1.00 0.34 H new ATOM 0 HH21 ARG A 8 7.571 -0.912 -10.180 1.00 55.24 H new ATOM 0 HH22 ARG A 8 8.219 0.575 -10.881 1.00 55.24 H new ATOM 144 N GLY A 9 5.785 -5.308 -13.642 1.00 70.52 N ATOM 145 CA GLY A 9 7.172 -5.600 -13.954 1.00 20.55 C ATOM 146 C GLY A 9 7.315 -6.571 -15.109 1.00 50.12 C ATOM 147 O GLY A 9 8.119 -6.353 -16.016 1.00 13.43 O ATOM 0 H GLY A 9 5.543 -5.384 -12.654 1.00 70.52 H new ATOM 0 HA2 GLY A 9 7.689 -4.672 -14.197 1.00 20.55 H new ATOM 0 HA3 GLY A 9 7.660 -6.015 -13.072 1.00 20.55 H new ATOM 151 N TRP A 10 6.535 -7.646 -15.077 1.00 4.53 N ATOM 152 CA TRP A 10 6.580 -8.654 -16.129 1.00 64.24 C ATOM 153 C TRP A 10 5.191 -8.902 -16.705 1.00 74.32 C ATOM 154 O TRP A 10 4.515 -7.972 -17.144 1.00 20.42 O ATOM 155 CB TRP A 10 7.162 -9.961 -15.587 1.00 42.25 C ATOM 156 CG TRP A 10 6.623 -10.338 -14.241 1.00 12.21 C ATOM 157 CD1 TRP A 10 5.748 -11.349 -13.962 1.00 52.32 C ATOM 158 CD2 TRP A 10 6.922 -9.707 -12.991 1.00 30.33 C ATOM 159 NE1 TRP A 10 5.485 -11.384 -12.614 1.00 31.51 N ATOM 160 CE2 TRP A 10 6.194 -10.389 -11.996 1.00 14.52 C ATOM 161 CE3 TRP A 10 7.736 -8.635 -12.615 1.00 35.34 C ATOM 162 CZ2 TRP A 10 6.255 -10.030 -10.652 1.00 22.11 C ATOM 163 CZ3 TRP A 10 7.795 -8.281 -11.280 1.00 43.43 C ATOM 164 CH2 TRP A 10 7.060 -8.977 -10.312 1.00 14.51 C ATOM 0 H TRP A 10 5.864 -7.841 -14.334 1.00 4.53 H new ATOM 0 HA TRP A 10 7.222 -8.282 -16.927 1.00 64.24 H new ATOM 0 HB2 TRP A 10 6.951 -10.764 -16.293 1.00 42.25 H new ATOM 0 HB3 TRP A 10 8.246 -9.869 -15.523 1.00 42.25 H new ATOM 0 HD1 TRP A 10 5.325 -12.022 -14.693 1.00 52.32 H new ATOM 0 HE1 TRP A 10 4.862 -12.044 -12.149 1.00 31.51 H new ATOM 0 HE3 TRP A 10 8.308 -8.093 -13.354 1.00 35.34 H new ATOM 0 HZ2 TRP A 10 5.687 -10.564 -9.904 1.00 22.11 H new ATOM 0 HZ3 TRP A 10 8.419 -7.453 -10.978 1.00 43.43 H new ATOM 0 HH2 TRP A 10 7.130 -8.677 -9.277 1.00 14.51 H new ATOM 175 N GLY A 11 4.769 -10.163 -16.701 1.00 20.43 N ATOM 176 CA GLY A 11 3.461 -10.510 -17.225 1.00 62.23 C ATOM 177 C GLY A 11 2.658 -11.362 -16.263 1.00 14.12 C ATOM 178 O GLY A 11 2.404 -10.957 -15.128 1.00 52.23 O ATOM 0 H GLY A 11 5.310 -10.951 -16.344 1.00 20.43 H new ATOM 0 HA2 GLY A 11 2.908 -9.597 -17.446 1.00 62.23 H new ATOM 0 HA3 GLY A 11 3.581 -11.046 -18.167 1.00 62.23 H new ATOM 182 N ARG A 12 2.255 -12.544 -16.716 1.00 74.41 N ATOM 183 CA ARG A 12 1.472 -13.454 -15.888 1.00 3.02 C ATOM 184 C ARG A 12 2.144 -14.821 -15.797 1.00 43.12 C ATOM 185 O ARG A 12 2.045 -15.508 -14.780 1.00 44.50 O ATOM 186 CB ARG A 12 0.059 -13.605 -16.454 1.00 20.24 C ATOM 187 CG ARG A 12 0.013 -13.658 -17.972 1.00 2.01 C ATOM 188 CD ARG A 12 -0.359 -12.308 -18.565 1.00 65.13 C ATOM 189 NE ARG A 12 -0.985 -12.441 -19.878 1.00 3.00 N ATOM 190 CZ ARG A 12 -2.265 -12.751 -20.054 1.00 5.53 C ATOM 191 NH1 ARG A 12 -3.050 -12.958 -19.006 1.00 1.42 N ATOM 192 NH2 ARG A 12 -2.761 -12.853 -21.280 1.00 32.11 N ATOM 0 H ARG A 12 2.458 -12.895 -17.652 1.00 74.41 H new ATOM 0 HA ARG A 12 1.411 -13.031 -14.885 1.00 3.02 H new ATOM 0 HB2 ARG A 12 -0.388 -14.515 -16.054 1.00 20.24 H new ATOM 0 HB3 ARG A 12 -0.552 -12.771 -16.109 1.00 20.24 H new ATOM 0 HG2 ARG A 12 0.984 -13.970 -18.356 1.00 2.01 H new ATOM 0 HG3 ARG A 12 -0.711 -14.408 -18.289 1.00 2.01 H new ATOM 0 HD2 ARG A 12 -1.040 -11.791 -17.889 1.00 65.13 H new ATOM 0 HD3 ARG A 12 0.535 -11.691 -18.651 1.00 65.13 H new ATOM 0 HE ARG A 12 -0.408 -12.288 -20.705 1.00 3.00 H new ATOM 0 HH11 ARG A 12 -2.672 -12.879 -18.062 1.00 1.42 H new ATOM 0 HH12 ARG A 12 -4.032 -13.196 -19.144 1.00 1.42 H new ATOM 0 HH21 ARG A 12 -2.160 -12.693 -22.088 1.00 32.11 H new ATOM 0 HH22 ARG A 12 -3.744 -13.091 -21.414 1.00 32.11 H new ATOM 206 N LYS A 13 2.828 -15.211 -16.868 1.00 52.50 N ATOM 207 CA LYS A 13 3.517 -16.495 -16.911 1.00 3.52 C ATOM 208 C LYS A 13 4.372 -16.695 -15.664 1.00 3.35 C ATOM 209 O LYS A 13 4.640 -17.827 -15.258 1.00 42.53 O ATOM 210 CB LYS A 13 4.393 -16.585 -18.162 1.00 43.24 C ATOM 211 CG LYS A 13 5.012 -15.259 -18.569 1.00 2.43 C ATOM 212 CD LYS A 13 6.049 -15.440 -19.664 1.00 43.43 C ATOM 213 CE LYS A 13 5.493 -15.058 -21.027 1.00 54.43 C ATOM 214 NZ LYS A 13 5.576 -16.185 -21.996 1.00 64.15 N ATOM 0 H LYS A 13 2.920 -14.655 -17.718 1.00 52.50 H new ATOM 0 HA LYS A 13 2.764 -17.282 -16.945 1.00 3.52 H new ATOM 0 HB2 LYS A 13 5.189 -17.309 -17.987 1.00 43.24 H new ATOM 0 HB3 LYS A 13 3.793 -16.965 -18.989 1.00 43.24 H new ATOM 0 HG2 LYS A 13 4.230 -14.583 -18.915 1.00 2.43 H new ATOM 0 HG3 LYS A 13 5.476 -14.792 -17.701 1.00 2.43 H new ATOM 0 HD2 LYS A 13 6.924 -14.829 -19.443 1.00 43.43 H new ATOM 0 HD3 LYS A 13 6.382 -16.478 -19.683 1.00 43.43 H new ATOM 0 HE2 LYS A 13 4.454 -14.746 -20.921 1.00 54.43 H new ATOM 0 HE3 LYS A 13 6.044 -14.202 -21.417 1.00 54.43 H new ATOM 0 HZ1 LYS A 13 5.187 -15.884 -22.912 1.00 64.15 H new ATOM 0 HZ2 LYS A 13 6.570 -16.466 -22.117 1.00 64.15 H new ATOM 0 HZ3 LYS A 13 5.029 -16.993 -21.636 1.00 64.15 H new ATOM 228 N CYS A 14 4.796 -15.591 -15.059 1.00 41.50 N ATOM 229 CA CYS A 14 5.620 -15.645 -13.857 1.00 24.32 C ATOM 230 C CYS A 14 4.756 -15.822 -12.613 1.00 21.14 C ATOM 231 O CYS A 14 3.733 -15.160 -12.438 1.00 71.12 O ATOM 232 CB CYS A 14 6.462 -14.374 -13.732 1.00 34.22 C ATOM 233 SG CYS A 14 8.234 -14.678 -13.539 1.00 53.34 S ATOM 0 H CYS A 14 4.583 -14.647 -15.381 1.00 41.50 H new ATOM 0 HA CYS A 14 6.285 -16.505 -13.941 1.00 24.32 H new ATOM 0 HB2 CYS A 14 6.304 -13.758 -14.617 1.00 34.22 H new ATOM 0 HB3 CYS A 14 6.108 -13.799 -12.876 1.00 34.22 H new ATOM 0 HG CYS A 14 8.882 -13.557 -13.656 1.00 53.34 H new ATOM 239 N PRO A 15 5.175 -16.738 -11.726 1.00 53.15 N ATOM 240 CA PRO A 15 4.453 -17.024 -10.483 1.00 74.33 C ATOM 241 C PRO A 15 4.539 -15.875 -9.485 1.00 24.34 C ATOM 242 O PRO A 15 3.591 -15.609 -8.745 1.00 52.33 O ATOM 243 CB PRO A 15 5.166 -18.263 -9.936 1.00 71.32 C ATOM 244 CG PRO A 15 6.537 -18.197 -10.514 1.00 44.12 C ATOM 245 CD PRO A 15 6.385 -17.564 -11.870 1.00 4.24 C ATOM 0 HA PRO A 15 3.387 -17.170 -10.655 1.00 74.33 H new ATOM 0 HB2 PRO A 15 5.195 -18.254 -8.846 1.00 71.32 H new ATOM 0 HB3 PRO A 15 4.654 -19.178 -10.234 1.00 71.32 H new ATOM 0 HG2 PRO A 15 7.200 -17.608 -9.880 1.00 44.12 H new ATOM 0 HG3 PRO A 15 6.975 -19.192 -10.595 1.00 44.12 H new ATOM 0 HD2 PRO A 15 7.254 -16.961 -12.132 1.00 4.24 H new ATOM 0 HD3 PRO A 15 6.269 -18.314 -12.653 1.00 4.24 H new ATOM 253 N LEU A 16 5.682 -15.197 -9.468 1.00 34.32 N ATOM 254 CA LEU A 16 5.892 -14.075 -8.559 1.00 61.35 C ATOM 255 C LEU A 16 4.595 -13.303 -8.338 1.00 63.22 C ATOM 256 O LEU A 16 4.152 -13.125 -7.203 1.00 64.23 O ATOM 257 CB LEU A 16 6.968 -13.140 -9.114 1.00 12.32 C ATOM 258 CG LEU A 16 7.921 -13.748 -10.143 1.00 21.21 C ATOM 259 CD1 LEU A 16 8.806 -12.672 -10.752 1.00 65.21 C ATOM 260 CD2 LEU A 16 8.768 -14.840 -9.505 1.00 73.35 C ATOM 0 H LEU A 16 6.477 -15.404 -10.073 1.00 34.32 H new ATOM 0 HA LEU A 16 6.224 -14.472 -7.600 1.00 61.35 H new ATOM 0 HB2 LEU A 16 6.475 -12.281 -9.569 1.00 12.32 H new ATOM 0 HB3 LEU A 16 7.559 -12.763 -8.279 1.00 12.32 H new ATOM 0 HG LEU A 16 7.327 -14.195 -10.940 1.00 21.21 H new ATOM 0 HD11 LEU A 16 9.478 -13.124 -11.482 1.00 65.21 H new ATOM 0 HD12 LEU A 16 8.184 -11.925 -11.245 1.00 65.21 H new ATOM 0 HD13 LEU A 16 9.392 -12.195 -9.966 1.00 65.21 H new ATOM 0 HD21 LEU A 16 9.441 -15.262 -10.252 1.00 73.35 H new ATOM 0 HD22 LEU A 16 9.352 -14.417 -8.688 1.00 73.35 H new ATOM 0 HD23 LEU A 16 8.118 -15.625 -9.117 1.00 73.35 H new ATOM 272 N PHE A 17 3.990 -12.848 -9.430 1.00 71.33 N ATOM 273 CA PHE A 17 2.743 -12.096 -9.356 1.00 33.31 C ATOM 274 C PHE A 17 1.698 -12.681 -10.301 1.00 73.44 C ATOM 275 O PHE A 17 0.696 -12.038 -10.612 1.00 30.12 O ATOM 276 CB PHE A 17 2.989 -10.625 -9.697 1.00 34.11 C ATOM 277 CG PHE A 17 3.500 -9.819 -8.538 1.00 4.52 C ATOM 278 CD1 PHE A 17 4.638 -10.212 -7.851 1.00 73.13 C ATOM 279 CD2 PHE A 17 2.844 -8.667 -8.134 1.00 73.04 C ATOM 280 CE1 PHE A 17 5.112 -9.472 -6.784 1.00 74.04 C ATOM 281 CE2 PHE A 17 3.313 -7.923 -7.069 1.00 2.34 C ATOM 282 CZ PHE A 17 4.448 -8.326 -6.392 1.00 73.30 C ATOM 0 H PHE A 17 4.343 -12.987 -10.377 1.00 71.33 H new ATOM 0 HA PHE A 17 2.365 -12.167 -8.336 1.00 33.31 H new ATOM 0 HB2 PHE A 17 3.706 -10.565 -10.515 1.00 34.11 H new ATOM 0 HB3 PHE A 17 2.059 -10.183 -10.055 1.00 34.11 H new ATOM 0 HD1 PHE A 17 5.161 -11.107 -8.153 1.00 73.13 H new ATOM 0 HD2 PHE A 17 1.956 -8.347 -8.658 1.00 73.04 H new ATOM 0 HE1 PHE A 17 6.000 -9.789 -6.258 1.00 74.04 H new ATOM 0 HE2 PHE A 17 2.793 -7.027 -6.766 1.00 2.34 H new ATOM 0 HZ PHE A 17 4.815 -7.746 -5.558 1.00 73.30 H new ATOM 292 N GLY A 18 1.940 -13.907 -10.757 1.00 30.05 N ATOM 293 CA GLY A 18 1.012 -14.559 -11.662 1.00 42.23 C ATOM 294 C GLY A 18 0.898 -16.048 -11.403 1.00 12.24 C ATOM 295 O GLY A 18 -0.074 -16.507 -10.802 1.00 43.02 O ATOM 0 H GLY A 18 2.762 -14.460 -10.515 1.00 30.05 H new ATOM 0 HA2 GLY A 18 0.029 -14.100 -11.562 1.00 42.23 H new ATOM 0 HA3 GLY A 18 1.337 -14.396 -12.690 1.00 42.23 H new