USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 12 THR OG1 : rot 180:sc= 0.717 USER MOD Set 1.2: A 15 SER OG : rot 88:sc= 0.825 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 161:sc= 0.609 (180deg=0.392) USER MOD ----------------------------------------------------------------- ATOM 58 N THR A 12 -6.346 1.133 14.295 1.00 0.00 N ATOM 59 CA THR A 12 -5.498 0.704 15.423 1.00 0.00 C ATOM 60 C THR A 12 -6.082 1.107 16.774 1.00 0.00 C ATOM 61 O THR A 12 -6.834 2.076 16.885 1.00 0.00 O ATOM 62 CB THR A 12 -4.073 1.274 15.314 1.00 0.00 C ATOM 63 OG1 THR A 12 -4.097 2.686 15.321 1.00 0.00 O ATOM 64 CG2 THR A 12 -3.360 0.816 14.042 1.00 0.00 C ATOM 0 HA THR A 12 -5.461 -0.384 15.365 1.00 0.00 H new ATOM 0 HB THR A 12 -3.528 0.897 16.179 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.182 3.029 15.252 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.358 1.245 14.012 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.289 -0.272 14.036 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.923 1.148 13.170 1.00 0.00 H new ATOM 72 N ALA A 13 -5.709 0.395 17.840 1.00 0.00 N ATOM 73 CA ALA A 13 -6.195 0.683 19.188 1.00 0.00 C ATOM 74 C ALA A 13 -5.704 2.043 19.729 1.00 0.00 C ATOM 75 O ALA A 13 -6.460 2.744 20.402 1.00 0.00 O ATOM 76 CB ALA A 13 -5.823 -0.491 20.087 1.00 0.00 C ATOM 0 H ALA A 13 -5.064 -0.394 17.792 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.280 0.787 19.166 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.176 -0.299 21.100 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.287 -1.401 19.707 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.740 -0.613 20.097 1.00 0.00 H new ATOM 82 N LYS A 14 -4.481 2.467 19.361 1.00 0.00 N ATOM 83 CA LYS A 14 -3.952 3.828 19.599 1.00 0.00 C ATOM 84 C LYS A 14 -4.811 4.934 18.970 1.00 0.00 C ATOM 85 O LYS A 14 -4.881 6.037 19.518 1.00 0.00 O ATOM 86 CB LYS A 14 -2.508 3.941 19.072 1.00 0.00 C ATOM 87 CG LYS A 14 -1.473 3.218 19.948 1.00 0.00 C ATOM 88 CD LYS A 14 -0.059 3.425 19.378 1.00 0.00 C ATOM 89 CE LYS A 14 1.040 2.824 20.264 1.00 0.00 C ATOM 90 NZ LYS A 14 1.256 3.610 21.506 1.00 0.00 N ATOM 0 H LYS A 14 -3.816 1.862 18.879 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.975 3.977 20.678 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.466 3.532 18.063 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.238 4.995 19.000 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.521 3.597 20.969 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.703 2.153 19.992 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.004 2.976 18.386 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.124 4.492 19.255 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.773 1.800 20.526 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.972 2.776 19.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.007 3.166 22.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.537 4.580 21.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.375 3.635 22.059 1.00 0.00 H new ATOM 104 N SER A 15 -5.461 4.651 17.838 1.00 0.00 N ATOM 105 CA SER A 15 -6.451 5.528 17.193 1.00 0.00 C ATOM 106 C SER A 15 -7.826 5.435 17.868 1.00 0.00 C ATOM 107 O SER A 15 -8.392 6.456 18.262 1.00 0.00 O ATOM 108 CB SER A 15 -6.580 5.207 15.698 1.00 0.00 C ATOM 109 OG SER A 15 -5.318 5.284 15.058 1.00 0.00 O ATOM 0 H SER A 15 -5.311 3.781 17.327 1.00 0.00 H new ATOM 0 HA SER A 15 -6.088 6.550 17.306 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.998 4.208 15.570 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.274 5.905 15.230 1.00 0.00 H new ATOM 0 HG SER A 15 -4.864 4.418 15.125 1.00 0.00 H new ATOM 115 N ARG A 16 -8.358 4.215 18.046 1.00 0.00 N ATOM 116 CA ARG A 16 -9.673 3.916 18.656 1.00 0.00 C ATOM 117 C ARG A 16 -9.845 4.529 20.049 1.00 0.00 C ATOM 118 O ARG A 16 -10.940 4.974 20.394 1.00 0.00 O ATOM 119 CB ARG A 16 -9.866 2.392 18.752 1.00 0.00 C ATOM 120 CG ARG A 16 -10.080 1.684 17.401 1.00 0.00 C ATOM 121 CD ARG A 16 -9.790 0.174 17.476 1.00 0.00 C ATOM 122 NE ARG A 16 -10.474 -0.473 18.613 1.00 0.00 N ATOM 123 CZ ARG A 16 -11.695 -0.981 18.639 1.00 0.00 C ATOM 124 NH1 ARG A 16 -12.373 -1.178 17.549 1.00 0.00 N ATOM 125 NH2 ARG A 16 -12.265 -1.325 19.759 1.00 0.00 N ATOM 0 H ARG A 16 -7.865 3.370 17.757 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.426 4.365 18.008 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.993 1.959 19.239 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.723 2.188 19.394 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.108 1.838 17.072 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.434 2.138 16.650 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.106 -0.301 16.547 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.715 0.017 17.565 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.942 -0.536 19.481 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.966 -0.940 16.645 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -13.313 -1.571 17.597 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.769 -1.205 20.642 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -13.208 -1.715 19.753 1.00 0.00 H new ATOM 139 N TYR A 17 -8.776 4.584 20.842 1.00 0.00 N ATOM 140 CA TYR A 17 -8.801 5.120 22.206 1.00 0.00 C ATOM 141 C TYR A 17 -9.207 6.598 22.290 1.00 0.00 C ATOM 142 O TYR A 17 -9.832 6.993 23.274 1.00 0.00 O ATOM 143 CB TYR A 17 -7.435 4.900 22.858 1.00 0.00 C ATOM 144 CG TYR A 17 -7.417 5.075 24.365 1.00 0.00 C ATOM 145 CD1 TYR A 17 -8.237 4.259 25.170 1.00 0.00 C ATOM 146 CD2 TYR A 17 -6.517 5.973 24.972 1.00 0.00 C ATOM 147 CE1 TYR A 17 -8.158 4.321 26.572 1.00 0.00 C ATOM 148 CE2 TYR A 17 -6.432 6.037 26.377 1.00 0.00 C ATOM 149 CZ TYR A 17 -7.244 5.206 27.178 1.00 0.00 C ATOM 150 OH TYR A 17 -7.134 5.260 28.531 1.00 0.00 O ATOM 0 H TYR A 17 -7.855 4.254 20.553 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.576 4.576 22.746 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.091 3.894 22.618 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.721 5.595 22.416 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.934 3.578 24.704 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.894 6.610 24.362 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.793 3.695 27.181 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.742 6.725 26.843 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.456 5.923 28.778 1.00 0.00 H new ATOM 160 N LYS A 18 -8.943 7.409 21.252 1.00 0.00 N ATOM 161 CA LYS A 18 -9.395 8.813 21.190 1.00 0.00 C ATOM 162 C LYS A 18 -10.917 8.917 21.297 1.00 0.00 C ATOM 163 O LYS A 18 -11.418 9.748 22.048 1.00 0.00 O ATOM 164 CB LYS A 18 -8.903 9.510 19.908 1.00 0.00 C ATOM 165 CG LYS A 18 -7.471 10.065 19.974 1.00 0.00 C ATOM 166 CD LYS A 18 -6.393 9.018 20.275 1.00 0.00 C ATOM 167 CE LYS A 18 -5.014 9.641 20.057 1.00 0.00 C ATOM 168 NZ LYS A 18 -3.928 8.723 20.469 1.00 0.00 N ATOM 0 H LYS A 18 -8.412 7.113 20.433 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.956 9.325 22.046 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.963 8.801 19.082 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.583 10.329 19.675 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.237 10.545 19.024 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.431 10.839 20.740 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.488 8.665 21.302 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.520 8.151 19.627 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.893 9.899 19.005 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.940 10.569 20.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.035 9.020 20.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.826 8.748 21.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.159 7.755 20.167 1.00 0.00 H new ATOM 182 N ALA A 19 -11.661 8.047 20.610 1.00 0.00 N ATOM 183 CA ALA A 19 -13.118 7.970 20.735 1.00 0.00 C ATOM 184 C ALA A 19 -13.555 7.618 22.172 1.00 0.00 C ATOM 185 O ALA A 19 -14.446 8.267 22.723 1.00 0.00 O ATOM 186 CB ALA A 19 -13.663 6.971 19.708 1.00 0.00 C ATOM 0 H ALA A 19 -11.269 7.375 19.950 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.541 8.953 20.526 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.748 6.911 19.799 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.400 7.302 18.703 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -13.229 5.988 19.891 1.00 0.00 H new ATOM 192 N ARG A 20 -12.904 6.626 22.804 1.00 0.00 N ATOM 193 CA ARG A 20 -13.176 6.202 24.193 1.00 0.00 C ATOM 194 C ARG A 20 -12.904 7.310 25.221 1.00 0.00 C ATOM 195 O ARG A 20 -13.719 7.506 26.124 1.00 0.00 O ATOM 196 CB ARG A 20 -12.417 4.904 24.538 1.00 0.00 C ATOM 197 CG ARG A 20 -12.797 3.750 23.590 1.00 0.00 C ATOM 198 CD ARG A 20 -12.583 2.354 24.196 1.00 0.00 C ATOM 199 NE ARG A 20 -11.166 2.000 24.419 1.00 0.00 N ATOM 200 CZ ARG A 20 -10.330 1.462 23.550 1.00 0.00 C ATOM 201 NH1 ARG A 20 -10.577 1.396 22.273 1.00 0.00 N ATOM 202 NH2 ARG A 20 -9.202 0.967 23.955 1.00 0.00 N ATOM 0 H ARG A 20 -12.162 6.086 22.359 1.00 0.00 H new ATOM 0 HA ARG A 20 -14.244 5.993 24.252 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -11.344 5.084 24.479 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.636 4.617 25.566 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -13.844 3.856 23.305 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.208 3.834 22.677 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.114 2.298 25.147 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.032 1.611 23.536 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.792 2.193 25.348 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.450 1.771 21.902 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.897 0.970 21.643 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.960 0.993 24.946 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.557 0.552 23.283 1.00 0.00 H new ATOM 216 N ARG A 21 -11.808 8.066 25.075 1.00 0.00 N ATOM 217 CA ARG A 21 -11.497 9.264 25.880 1.00 0.00 C ATOM 218 C ARG A 21 -12.468 10.423 25.627 1.00 0.00 C ATOM 219 O ARG A 21 -12.934 11.041 26.583 1.00 0.00 O ATOM 220 CB ARG A 21 -10.054 9.738 25.623 1.00 0.00 C ATOM 221 CG ARG A 21 -8.932 8.800 26.105 1.00 0.00 C ATOM 222 CD ARG A 21 -9.045 8.332 27.561 1.00 0.00 C ATOM 223 NE ARG A 21 -9.276 9.442 28.506 1.00 0.00 N ATOM 224 CZ ARG A 21 -9.777 9.353 29.723 1.00 0.00 C ATOM 225 NH1 ARG A 21 -10.144 8.223 30.259 1.00 0.00 N ATOM 226 NH2 ARG A 21 -9.938 10.433 30.422 1.00 0.00 N ATOM 0 H ARG A 21 -11.093 7.860 24.378 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.607 8.964 26.922 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.931 9.896 24.551 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.921 10.707 26.105 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.914 7.922 25.459 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.977 9.309 25.978 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.862 7.615 27.644 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.131 7.808 27.841 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.022 10.376 28.184 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.049 7.354 29.733 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.526 8.207 31.205 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.678 11.338 30.030 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.324 10.378 31.364 1.00 0.00 H new ATOM 240 N ALA A 22 -12.803 10.713 24.367 1.00 0.00 N ATOM 241 CA ALA A 22 -13.651 11.841 23.970 1.00 0.00 C ATOM 242 C ALA A 22 -15.081 11.807 24.549 1.00 0.00 C ATOM 243 O ALA A 22 -15.706 12.858 24.684 1.00 0.00 O ATOM 244 CB ALA A 22 -13.686 11.933 22.440 1.00 0.00 C ATOM 0 H ALA A 22 -12.484 10.156 23.574 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.198 12.734 24.400 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -14.316 12.771 22.140 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -12.675 12.085 22.061 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.092 11.009 22.029 1.00 0.00 H new