USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 127 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 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.263 X(o=-0.26,f=-0.26) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.147 2.796 -0.646 1.00 22.10 N ATOM 2 CA LEU A 1 1.243 2.667 -1.600 1.00 4.41 C ATOM 3 C LEU A 1 0.821 1.836 -2.807 1.00 34.45 C ATOM 4 O LEU A 1 0.599 2.368 -3.894 1.00 44.12 O ATOM 5 CB LEU A 1 2.459 2.029 -0.927 1.00 23.35 C ATOM 6 CG LEU A 1 3.519 2.996 -0.397 1.00 73.02 C ATOM 7 CD1 LEU A 1 4.386 2.317 0.651 1.00 33.44 C ATOM 8 CD2 LEU A 1 4.375 3.526 -1.538 1.00 61.53 C ATOM 0 H1 LEU A 1 0.459 3.366 0.166 1.00 22.10 H new ATOM 0 H2 LEU A 1 -0.661 3.262 -1.106 1.00 22.10 H new ATOM 0 H3 LEU A 1 -0.140 1.852 -0.317 1.00 22.10 H new ATOM 0 HA LEU A 1 1.509 3.666 -1.946 1.00 4.41 H new ATOM 0 HB2 LEU A 1 2.109 1.415 -0.097 1.00 23.35 H new ATOM 0 HB3 LEU A 1 2.934 1.357 -1.642 1.00 23.35 H new ATOM 0 HG LEU A 1 3.012 3.839 0.072 1.00 73.02 H new ATOM 0 HD11 LEU A 1 5.134 3.021 1.016 1.00 33.44 H new ATOM 0 HD12 LEU A 1 3.762 1.988 1.482 1.00 33.44 H new ATOM 0 HD13 LEU A 1 4.885 1.455 0.208 1.00 33.44 H new ATOM 0 HD21 LEU A 1 5.124 4.212 -1.143 1.00 61.53 H new ATOM 0 HD22 LEU A 1 4.873 2.694 -2.036 1.00 61.53 H new ATOM 0 HD23 LEU A 1 3.743 4.052 -2.253 1.00 61.53 H new ATOM 20 N VAL A 2 0.708 0.526 -2.606 1.00 42.32 N ATOM 21 CA VAL A 2 0.308 -0.379 -3.677 1.00 24.34 C ATOM 22 C VAL A 2 1.171 -0.178 -4.918 1.00 13.24 C ATOM 23 O VAL A 2 0.680 0.245 -5.965 1.00 4.55 O ATOM 24 CB VAL A 2 -1.171 -0.182 -4.055 1.00 54.25 C ATOM 25 CG1 VAL A 2 -1.620 -1.257 -5.034 1.00 14.34 C ATOM 26 CG2 VAL A 2 -2.045 -0.184 -2.810 1.00 23.41 C ATOM 0 H VAL A 2 0.888 0.069 -1.712 1.00 42.32 H new ATOM 0 HA VAL A 2 0.447 -1.393 -3.303 1.00 24.34 H new ATOM 0 HB VAL A 2 -1.277 0.787 -4.543 1.00 54.25 H new ATOM 0 HG11 VAL A 2 -2.668 -1.101 -5.290 1.00 14.34 H new ATOM 0 HG12 VAL A 2 -1.014 -1.202 -5.938 1.00 14.34 H new ATOM 0 HG13 VAL A 2 -1.500 -2.239 -4.576 1.00 14.34 H new ATOM 0 HG21 VAL A 2 -3.087 -0.044 -3.097 1.00 23.41 H new ATOM 0 HG22 VAL A 2 -1.937 -1.136 -2.291 1.00 23.41 H new ATOM 0 HG23 VAL A 2 -1.738 0.626 -2.149 1.00 23.41 H new ATOM 36 N ARG A 3 2.458 -0.484 -4.793 1.00 72.42 N ATOM 37 CA ARG A 3 3.389 -0.336 -5.905 1.00 24.31 C ATOM 38 C ARG A 3 4.634 -1.193 -5.689 1.00 53.22 C ATOM 39 O ARG A 3 5.008 -1.990 -6.550 1.00 1.41 O ATOM 40 CB ARG A 3 3.789 1.131 -6.071 1.00 25.21 C ATOM 41 CG ARG A 3 3.137 1.809 -7.265 1.00 23.42 C ATOM 42 CD ARG A 3 3.635 1.224 -8.578 1.00 1.44 C ATOM 43 NE ARG A 3 2.844 1.684 -9.716 1.00 44.31 N ATOM 44 CZ ARG A 3 3.158 1.427 -10.981 1.00 24.12 C ATOM 45 NH1 ARG A 3 4.241 0.717 -11.267 1.00 73.43 N ATOM 46 NH2 ARG A 3 2.389 1.880 -11.962 1.00 72.12 N ATOM 0 H ARG A 3 2.880 -0.836 -3.933 1.00 72.42 H new ATOM 0 HA ARG A 3 2.889 -0.674 -6.813 1.00 24.31 H new ATOM 0 HB2 ARG A 3 3.524 1.676 -5.165 1.00 25.21 H new ATOM 0 HB3 ARG A 3 4.872 1.194 -6.175 1.00 25.21 H new ATOM 0 HG2 ARG A 3 2.055 1.696 -7.203 1.00 23.42 H new ATOM 0 HG3 ARG A 3 3.348 2.878 -7.238 1.00 23.42 H new ATOM 0 HD2 ARG A 3 4.679 1.501 -8.726 1.00 1.44 H new ATOM 0 HD3 ARG A 3 3.599 0.136 -8.527 1.00 1.44 H new ATOM 0 HE ARG A 3 2.005 2.233 -9.529 1.00 44.31 H new ATOM 0 HH11 ARG A 3 4.835 0.367 -10.515 1.00 73.43 H new ATOM 0 HH12 ARG A 3 4.480 0.521 -12.239 1.00 73.43 H new ATOM 0 HH21 ARG A 3 1.555 2.426 -11.746 1.00 72.12 H new ATOM 0 HH22 ARG A 3 2.631 1.682 -12.933 1.00 72.12 H new ATOM 60 N TYR A 4 5.270 -1.022 -4.536 1.00 20.32 N ATOM 61 CA TYR A 4 6.474 -1.777 -4.208 1.00 73.11 C ATOM 62 C TYR A 4 6.134 -3.012 -3.379 1.00 12.32 C ATOM 63 O TYR A 4 4.965 -3.364 -3.216 1.00 52.35 O ATOM 64 CB TYR A 4 7.463 -0.894 -3.446 1.00 43.12 C ATOM 65 CG TYR A 4 7.641 0.479 -4.054 1.00 4.22 C ATOM 66 CD1 TYR A 4 8.080 0.630 -5.364 1.00 33.35 C ATOM 67 CD2 TYR A 4 7.370 1.626 -3.318 1.00 3.31 C ATOM 68 CE1 TYR A 4 8.245 1.882 -5.922 1.00 54.31 C ATOM 69 CE2 TYR A 4 7.531 2.883 -3.869 1.00 30.02 C ATOM 70 CZ TYR A 4 7.969 3.006 -5.171 1.00 32.30 C ATOM 71 OH TYR A 4 8.130 4.255 -5.724 1.00 44.33 O ATOM 0 H TYR A 4 4.972 -0.367 -3.813 1.00 20.32 H new ATOM 0 HA TYR A 4 6.933 -2.103 -5.141 1.00 73.11 H new ATOM 0 HB2 TYR A 4 7.122 -0.785 -2.417 1.00 43.12 H new ATOM 0 HB3 TYR A 4 8.431 -1.394 -3.410 1.00 43.12 H new ATOM 0 HD1 TYR A 4 8.296 -0.247 -5.956 1.00 33.35 H new ATOM 0 HD2 TYR A 4 7.028 1.534 -2.298 1.00 3.31 H new ATOM 0 HE1 TYR A 4 8.588 1.981 -6.941 1.00 54.31 H new ATOM 0 HE2 TYR A 4 7.315 3.764 -3.283 1.00 30.02 H new ATOM 0 HH TYR A 4 7.892 4.938 -5.063 1.00 44.33 H new ATOM 81 N THR A 5 7.165 -3.667 -2.854 1.00 40.42 N ATOM 82 CA THR A 5 6.978 -4.862 -2.042 1.00 31.11 C ATOM 83 C THR A 5 6.029 -4.594 -0.880 1.00 35.12 C ATOM 84 O THR A 5 5.608 -3.459 -0.657 1.00 54.32 O ATOM 85 CB THR A 5 8.318 -5.379 -1.486 1.00 63.12 C ATOM 86 OG1 THR A 5 8.136 -6.665 -0.884 1.00 75.42 O ATOM 87 CG2 THR A 5 8.889 -4.410 -0.461 1.00 71.44 C ATOM 0 H THR A 5 8.139 -3.389 -2.977 1.00 40.42 H new ATOM 0 HA THR A 5 6.546 -5.622 -2.693 1.00 31.11 H new ATOM 0 HB THR A 5 9.021 -5.463 -2.315 1.00 63.12 H new ATOM 0 HG1 THR A 5 8.993 -6.987 -0.535 1.00 75.42 H new ATOM 0 HG21 THR A 5 9.835 -4.797 -0.083 1.00 71.44 H new ATOM 0 HG22 THR A 5 9.055 -3.440 -0.930 1.00 71.44 H new ATOM 0 HG23 THR A 5 8.186 -4.298 0.365 1.00 71.44 H new ATOM 95 N LYS A 6 5.695 -5.646 -0.140 1.00 74.10 N ATOM 96 CA LYS A 6 4.796 -5.525 1.002 1.00 51.03 C ATOM 97 C LYS A 6 5.554 -5.069 2.245 1.00 73.34 C ATOM 98 O LYS A 6 5.518 -5.729 3.283 1.00 32.43 O ATOM 99 CB LYS A 6 4.103 -6.862 1.275 1.00 12.35 C ATOM 100 CG LYS A 6 2.910 -6.748 2.209 1.00 70.41 C ATOM 101 CD LYS A 6 1.753 -6.018 1.549 1.00 74.25 C ATOM 102 CE LYS A 6 1.197 -6.804 0.371 1.00 71.31 C ATOM 103 NZ LYS A 6 -0.166 -6.341 -0.012 1.00 22.24 N ATOM 0 H LYS A 6 6.034 -6.593 -0.311 1.00 74.10 H new ATOM 0 HA LYS A 6 4.043 -4.775 0.762 1.00 51.03 H new ATOM 0 HB2 LYS A 6 3.774 -7.291 0.329 1.00 12.35 H new ATOM 0 HB3 LYS A 6 4.826 -7.555 1.705 1.00 12.35 H new ATOM 0 HG2 LYS A 6 2.587 -7.744 2.512 1.00 70.41 H new ATOM 0 HG3 LYS A 6 3.205 -6.219 3.115 1.00 70.41 H new ATOM 0 HD2 LYS A 6 0.963 -5.850 2.281 1.00 74.25 H new ATOM 0 HD3 LYS A 6 2.087 -5.038 1.209 1.00 74.25 H new ATOM 0 HE2 LYS A 6 1.868 -6.703 -0.482 1.00 71.31 H new ATOM 0 HE3 LYS A 6 1.162 -7.863 0.625 1.00 71.31 H new ATOM 0 HZ1 LYS A 6 -0.509 -6.901 -0.818 1.00 22.24 H new ATOM 0 HZ2 LYS A 6 -0.813 -6.461 0.794 1.00 22.24 H new ATOM 0 HZ3 LYS A 6 -0.129 -5.337 -0.279 1.00 22.24 H new ATOM 117 N LYS A 7 6.238 -3.936 2.132 1.00 23.13 N ATOM 118 CA LYS A 7 7.003 -3.390 3.247 1.00 13.32 C ATOM 119 C LYS A 7 7.560 -2.013 2.901 1.00 4.35 C ATOM 120 O LYS A 7 7.229 -1.440 1.863 1.00 32.23 O ATOM 121 CB LYS A 7 8.146 -4.336 3.621 1.00 42.33 C ATOM 122 CG LYS A 7 8.362 -4.468 5.118 1.00 14.03 C ATOM 123 CD LYS A 7 8.343 -5.922 5.558 1.00 34.32 C ATOM 124 CE LYS A 7 6.923 -6.414 5.796 1.00 61.11 C ATOM 125 NZ LYS A 7 6.841 -7.325 6.971 1.00 1.12 N ATOM 0 H LYS A 7 6.278 -3.378 1.279 1.00 23.13 H new ATOM 0 HA LYS A 7 6.332 -3.287 4.100 1.00 13.32 H new ATOM 0 HB2 LYS A 7 7.941 -5.322 3.204 1.00 42.33 H new ATOM 0 HB3 LYS A 7 9.067 -3.979 3.160 1.00 42.33 H new ATOM 0 HG2 LYS A 7 9.316 -4.017 5.390 1.00 14.03 H new ATOM 0 HG3 LYS A 7 7.586 -3.916 5.649 1.00 14.03 H new ATOM 0 HD2 LYS A 7 8.821 -6.540 4.797 1.00 34.32 H new ATOM 0 HD3 LYS A 7 8.926 -6.034 6.472 1.00 34.32 H new ATOM 0 HE2 LYS A 7 6.264 -5.560 5.952 1.00 61.11 H new ATOM 0 HE3 LYS A 7 6.565 -6.934 4.907 1.00 61.11 H new ATOM 0 HZ1 LYS A 7 5.858 -7.638 7.100 1.00 1.12 H new ATOM 0 HZ2 LYS A 7 7.450 -8.153 6.812 1.00 1.12 H new ATOM 0 HZ3 LYS A 7 7.158 -6.821 7.824 1.00 1.12 H new ATOM 139 N VAL A 8 8.411 -1.486 3.778 1.00 74.45 N ATOM 140 CA VAL A 8 9.017 -0.178 3.563 1.00 15.34 C ATOM 141 C VAL A 8 9.659 -0.089 2.184 1.00 52.43 C ATOM 142 O VAL A 8 10.385 -0.984 1.751 1.00 50.44 O ATOM 143 CB VAL A 8 10.080 0.130 4.634 1.00 45.13 C ATOM 144 CG1 VAL A 8 10.688 1.505 4.403 1.00 12.52 C ATOM 145 CG2 VAL A 8 9.478 0.031 6.027 1.00 21.11 C ATOM 0 H VAL A 8 8.695 -1.946 4.643 1.00 74.45 H new ATOM 0 HA VAL A 8 8.216 0.558 3.634 1.00 15.34 H new ATOM 0 HB VAL A 8 10.876 -0.611 4.554 1.00 45.13 H new ATOM 0 HG11 VAL A 8 11.437 1.705 5.169 1.00 12.52 H new ATOM 0 HG12 VAL A 8 11.158 1.535 3.420 1.00 12.52 H new ATOM 0 HG13 VAL A 8 9.905 2.262 4.454 1.00 12.52 H new ATOM 0 HG21 VAL A 8 10.244 0.252 6.771 1.00 21.11 H new ATOM 0 HG22 VAL A 8 8.662 0.747 6.122 1.00 21.11 H new ATOM 0 HG23 VAL A 8 9.096 -0.977 6.188 1.00 21.11 H new ATOM 155 N PRO A 9 9.387 1.017 1.475 1.00 50.12 N ATOM 156 CA PRO A 9 9.930 1.251 0.133 1.00 34.31 C ATOM 157 C PRO A 9 11.431 1.514 0.153 1.00 43.20 C ATOM 158 O PRO A 9 11.879 2.572 0.595 1.00 34.01 O ATOM 159 CB PRO A 9 9.175 2.494 -0.343 1.00 53.22 C ATOM 160 CG PRO A 9 8.780 3.200 0.908 1.00 50.22 C ATOM 161 CD PRO A 9 8.529 2.125 1.929 1.00 65.13 C ATOM 0 HA PRO A 9 9.803 0.384 -0.515 1.00 34.31 H new ATOM 0 HB2 PRO A 9 9.805 3.124 -0.971 1.00 53.22 H new ATOM 0 HB3 PRO A 9 8.302 2.224 -0.937 1.00 53.22 H new ATOM 0 HG2 PRO A 9 9.568 3.877 1.239 1.00 50.22 H new ATOM 0 HG3 PRO A 9 7.887 3.804 0.750 1.00 50.22 H new ATOM 0 HD2 PRO A 9 8.796 2.454 2.933 1.00 65.13 H new ATOM 0 HD3 PRO A 9 7.479 1.835 1.957 1.00 65.13 H new ATOM 169 N GLN A 10 12.204 0.546 -0.329 1.00 32.10 N ATOM 170 CA GLN A 10 13.656 0.675 -0.366 1.00 32.42 C ATOM 171 C GLN A 10 14.230 0.012 -1.614 1.00 55.51 C ATOM 172 O GLN A 10 13.488 -0.416 -2.499 1.00 2.13 O ATOM 173 CB GLN A 10 14.276 0.053 0.887 1.00 71.34 C ATOM 174 CG GLN A 10 13.749 0.644 2.184 1.00 31.22 C ATOM 175 CD GLN A 10 14.478 0.117 3.404 1.00 22.22 C ATOM 176 OE1 GLN A 10 13.857 -0.334 4.367 1.00 54.21 O ATOM 177 NE2 GLN A 10 15.805 0.170 3.370 1.00 14.44 N ATOM 0 H GLN A 10 11.849 -0.336 -0.699 1.00 32.10 H new ATOM 0 HA GLN A 10 13.901 1.737 -0.396 1.00 32.42 H new ATOM 0 HB2 GLN A 10 14.085 -1.020 0.882 1.00 71.34 H new ATOM 0 HB3 GLN A 10 15.357 0.184 0.851 1.00 71.34 H new ATOM 0 HG2 GLN A 10 13.844 1.729 2.149 1.00 31.22 H new ATOM 0 HG3 GLN A 10 12.686 0.420 2.276 1.00 31.22 H new ATOM 0 HE21 GLN A 10 16.279 0.552 2.552 1.00 14.44 H new ATOM 0 HE22 GLN A 10 16.349 -0.171 4.162 1.00 14.44 H new ATOM 186 N VAL A 11 15.555 -0.068 -1.680 1.00 12.25 N ATOM 187 CA VAL A 11 16.228 -0.678 -2.819 1.00 64.43 C ATOM 188 C VAL A 11 15.836 -2.144 -2.969 1.00 53.22 C ATOM 189 O VAL A 11 15.896 -2.705 -4.063 1.00 44.43 O ATOM 190 CB VAL A 11 17.760 -0.580 -2.685 1.00 54.32 C ATOM 191 CG1 VAL A 11 18.197 0.875 -2.614 1.00 51.44 C ATOM 192 CG2 VAL A 11 18.238 -1.349 -1.463 1.00 14.32 C ATOM 0 H VAL A 11 16.184 0.282 -0.957 1.00 12.25 H new ATOM 0 HA VAL A 11 15.912 -0.127 -3.705 1.00 64.43 H new ATOM 0 HB VAL A 11 18.214 -1.029 -3.568 1.00 54.32 H new ATOM 0 HG11 VAL A 11 19.282 0.925 -2.520 1.00 51.44 H new ATOM 0 HG12 VAL A 11 17.888 1.393 -3.522 1.00 51.44 H new ATOM 0 HG13 VAL A 11 17.735 1.352 -1.749 1.00 51.44 H new ATOM 0 HG21 VAL A 11 19.322 -1.269 -1.384 1.00 14.32 H new ATOM 0 HG22 VAL A 11 17.777 -0.932 -0.568 1.00 14.32 H new ATOM 0 HG23 VAL A 11 17.958 -2.398 -1.561 1.00 14.32 H new ATOM 202 N SER A 12 15.432 -2.759 -1.862 1.00 43.01 N ATOM 203 CA SER A 12 15.032 -4.161 -1.869 1.00 63.23 C ATOM 204 C SER A 12 13.579 -4.309 -2.309 1.00 32.33 C ATOM 205 O SER A 12 12.665 -3.810 -1.651 1.00 75.45 O ATOM 206 CB SER A 12 15.222 -4.775 -0.481 1.00 1.33 C ATOM 207 OG SER A 12 14.372 -5.893 -0.297 1.00 34.04 O ATOM 0 H SER A 12 15.373 -2.308 -0.949 1.00 43.01 H new ATOM 0 HA SER A 12 15.665 -4.690 -2.582 1.00 63.23 H new ATOM 0 HB2 SER A 12 16.261 -5.079 -0.354 1.00 1.33 H new ATOM 0 HB3 SER A 12 15.013 -4.026 0.283 1.00 1.33 H new ATOM 0 HG SER A 12 14.514 -6.268 0.597 1.00 34.04 H new ATOM 213 N THR A 13 13.372 -4.999 -3.426 1.00 63.23 N ATOM 214 CA THR A 13 12.031 -5.213 -3.956 1.00 4.12 C ATOM 215 C THR A 13 12.028 -6.305 -5.019 1.00 51.03 C ATOM 216 O THR A 13 13.057 -6.633 -5.610 1.00 21.21 O ATOM 217 CB THR A 13 11.454 -3.920 -4.562 1.00 41.10 C ATOM 218 OG1 THR A 13 12.518 -3.053 -4.972 1.00 30.34 O ATOM 219 CG2 THR A 13 10.566 -3.201 -3.558 1.00 32.11 C ATOM 0 H THR A 13 14.117 -5.420 -3.982 1.00 63.23 H new ATOM 0 HA THR A 13 11.406 -5.523 -3.119 1.00 4.12 H new ATOM 0 HB THR A 13 10.851 -4.189 -5.429 1.00 41.10 H new ATOM 0 HG1 THR A 13 12.142 -2.234 -5.358 1.00 30.34 H new ATOM 0 HG21 THR A 13 10.170 -2.291 -4.009 1.00 32.11 H new ATOM 0 HG22 THR A 13 9.741 -3.852 -3.270 1.00 32.11 H new ATOM 0 HG23 THR A 13 11.150 -2.944 -2.674 1.00 32.11 H new ATOM 227 N PRO A 14 10.844 -6.882 -5.272 1.00 31.42 N ATOM 228 CA PRO A 14 10.678 -7.946 -6.267 1.00 30.02 C ATOM 229 C PRO A 14 10.844 -7.436 -7.694 1.00 51.41 C ATOM 230 O PRO A 14 10.790 -6.231 -7.944 1.00 42.05 O ATOM 231 CB PRO A 14 9.244 -8.428 -6.035 1.00 31.33 C ATOM 232 CG PRO A 14 8.544 -7.260 -5.431 1.00 4.14 C ATOM 233 CD PRO A 14 9.576 -6.541 -4.606 1.00 32.04 C ATOM 0 HA PRO A 14 11.429 -8.729 -6.156 1.00 30.02 H new ATOM 0 HB2 PRO A 14 8.773 -8.732 -6.970 1.00 31.33 H new ATOM 0 HB3 PRO A 14 9.219 -9.291 -5.370 1.00 31.33 H new ATOM 0 HG2 PRO A 14 8.137 -6.607 -6.203 1.00 4.14 H new ATOM 0 HG3 PRO A 14 7.706 -7.584 -4.813 1.00 4.14 H new ATOM 0 HD2 PRO A 14 9.404 -5.465 -4.596 1.00 32.04 H new ATOM 0 HD3 PRO A 14 9.565 -6.875 -3.568 1.00 32.04 H new