USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 115 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 THR OG1 : rot 180:sc= 0.0756 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 170:sc= -0.92 (180deg=-1.12) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N PHE A 3 0.974 -0.896 -6.861 1.00 62.31 N ATOM 33 CA PHE A 3 1.588 -1.394 -8.085 1.00 51.12 C ATOM 34 C PHE A 3 1.220 -2.855 -8.323 1.00 70.15 C ATOM 35 O PHE A 3 1.195 -3.324 -9.462 1.00 13.54 O ATOM 36 CB PHE A 3 3.110 -1.245 -8.014 1.00 44.04 C ATOM 37 CG PHE A 3 3.644 -0.130 -8.865 1.00 70.53 C ATOM 38 CD1 PHE A 3 3.336 1.190 -8.575 1.00 73.23 C ATOM 39 CD2 PHE A 3 4.453 -0.399 -9.958 1.00 23.23 C ATOM 40 CE1 PHE A 3 3.826 2.218 -9.358 1.00 12.44 C ATOM 41 CE2 PHE A 3 4.946 0.624 -10.744 1.00 35.24 C ATOM 42 CZ PHE A 3 4.632 1.937 -10.443 1.00 12.31 C ATOM 0 HA PHE A 3 1.210 -0.802 -8.918 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.402 -1.072 -6.978 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.573 -2.182 -8.324 1.00 44.04 H new ATOM 0 HD1 PHE A 3 2.706 1.418 -7.728 1.00 73.23 H new ATOM 0 HD2 PHE A 3 4.701 -1.422 -10.198 1.00 23.23 H new ATOM 0 HE1 PHE A 3 3.578 3.242 -9.121 1.00 12.44 H new ATOM 0 HE2 PHE A 3 5.576 0.399 -11.592 1.00 35.24 H new ATOM 0 HZ PHE A 3 5.016 2.740 -11.055 1.00 12.31 H new ATOM 52 N THR A 4 0.934 -3.570 -7.240 1.00 21.32 N ATOM 53 CA THR A 4 0.569 -4.978 -7.330 1.00 32.22 C ATOM 54 C THR A 4 -0.726 -5.161 -8.114 1.00 1.21 C ATOM 55 O THR A 4 -0.967 -6.219 -8.696 1.00 75.11 O ATOM 56 CB THR A 4 0.400 -5.606 -5.933 1.00 21.43 C ATOM 57 OG1 THR A 4 0.994 -4.760 -4.941 1.00 52.55 O ATOM 58 CG2 THR A 4 1.040 -6.984 -5.878 1.00 53.31 C ATOM 0 H THR A 4 0.948 -3.197 -6.291 1.00 21.32 H new ATOM 0 HA THR A 4 1.383 -5.482 -7.852 1.00 32.22 H new ATOM 0 HB THR A 4 -0.666 -5.709 -5.732 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.881 -5.165 -4.056 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.908 -7.407 -4.882 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.567 -7.634 -6.614 1.00 53.31 H new ATOM 0 HG23 THR A 4 2.104 -6.900 -6.098 1.00 53.31 H new ATOM 66 N LYS A 5 -1.556 -4.125 -8.128 1.00 62.41 N ATOM 67 CA LYS A 5 -2.826 -4.169 -8.843 1.00 33.02 C ATOM 68 C LYS A 5 -2.606 -4.458 -10.325 1.00 41.21 C ATOM 69 O LYS A 5 -3.492 -4.972 -11.006 1.00 31.14 O ATOM 70 CB LYS A 5 -3.576 -2.846 -8.676 1.00 65.11 C ATOM 71 CG LYS A 5 -5.074 -3.013 -8.498 1.00 51.22 C ATOM 72 CD LYS A 5 -5.798 -3.027 -9.833 1.00 52.44 C ATOM 73 CE LYS A 5 -7.098 -2.240 -9.770 1.00 60.43 C ATOM 74 NZ LYS A 5 -6.875 -0.783 -9.974 1.00 61.31 N ATOM 0 H LYS A 5 -1.372 -3.242 -7.651 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.425 -4.974 -8.419 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.173 -2.316 -7.813 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.390 -2.220 -9.549 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.276 -3.942 -7.964 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.461 -2.201 -7.882 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.152 -2.604 -10.603 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -6.008 -4.056 -10.123 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -7.785 -2.612 -10.530 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.574 -2.403 -8.803 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -7.785 -0.282 -9.924 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -6.240 -0.422 -9.234 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -6.444 -0.625 -10.907 1.00 61.31 H new ATOM 88 N GLY A 6 -1.417 -4.125 -10.818 1.00 50.13 N ATOM 89 CA GLY A 6 -1.102 -4.357 -12.216 1.00 2.31 C ATOM 90 C GLY A 6 -0.719 -5.797 -12.492 1.00 61.42 C ATOM 91 O GLY A 6 -0.774 -6.252 -13.633 1.00 62.13 O ATOM 0 H GLY A 6 -0.666 -3.699 -10.275 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.963 -4.089 -12.829 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.283 -3.703 -12.514 1.00 2.31 H new ATOM 95 N ALA A 7 -0.329 -6.516 -11.444 1.00 53.24 N ATOM 96 CA ALA A 7 0.064 -7.913 -11.580 1.00 11.20 C ATOM 97 C ALA A 7 -1.136 -8.791 -11.918 1.00 24.22 C ATOM 98 O ALA A 7 -0.980 -9.941 -12.328 1.00 25.33 O ATOM 99 CB ALA A 7 0.732 -8.399 -10.301 1.00 30.24 C ATOM 0 H ALA A 7 -0.277 -6.154 -10.492 1.00 53.24 H new ATOM 0 HA ALA A 7 0.777 -7.986 -12.401 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.021 -9.444 -10.416 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.619 -7.797 -10.102 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.035 -8.304 -9.468 1.00 30.24 H new ATOM 105 N TYR A 8 -2.332 -8.241 -11.743 1.00 71.23 N ATOM 106 CA TYR A 8 -3.559 -8.975 -12.028 1.00 15.13 C ATOM 107 C TYR A 8 -3.752 -9.153 -13.530 1.00 20.35 C ATOM 108 O TYR A 8 -4.252 -10.183 -13.986 1.00 43.20 O ATOM 109 CB TYR A 8 -4.764 -8.248 -11.430 1.00 23.20 C ATOM 110 CG TYR A 8 -5.766 -9.171 -10.775 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.708 -9.856 -11.532 1.00 31.21 C ATOM 112 CD2 TYR A 8 -5.770 -9.359 -9.398 1.00 12.40 C ATOM 113 CE1 TYR A 8 -7.626 -10.701 -10.937 1.00 64.33 C ATOM 114 CE2 TYR A 8 -6.684 -10.204 -8.795 1.00 62.35 C ATOM 115 CZ TYR A 8 -7.609 -10.871 -9.569 1.00 65.45 C ATOM 116 OH TYR A 8 -8.520 -11.713 -8.973 1.00 23.14 O ATOM 0 H TYR A 8 -2.478 -7.290 -11.405 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.475 -9.962 -11.572 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.413 -7.526 -10.693 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.264 -7.683 -12.217 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -6.723 -9.726 -12.604 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -5.047 -8.837 -8.789 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -8.352 -11.225 -11.540 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -6.673 -10.340 -7.724 1.00 62.35 H new ATOM 0 HH TYR A 8 -8.372 -11.722 -8.004 1.00 23.14 H new ATOM 126 N TYR A 9 -3.352 -8.144 -14.295 1.00 63.15 N ATOM 127 CA TYR A 9 -3.481 -8.186 -15.746 1.00 20.21 C ATOM 128 C TYR A 9 -2.361 -9.013 -16.370 1.00 55.31 C ATOM 129 O TYR A 9 -2.518 -9.576 -17.453 1.00 4.14 O ATOM 130 CB TYR A 9 -3.465 -6.769 -16.322 1.00 1.25 C ATOM 131 CG TYR A 9 -4.692 -5.959 -15.968 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.925 -6.242 -16.543 1.00 33.40 C ATOM 133 CD2 TYR A 9 -4.617 -4.910 -15.061 1.00 4.02 C ATOM 134 CE1 TYR A 9 -7.047 -5.503 -16.224 1.00 11.44 C ATOM 135 CE2 TYR A 9 -5.737 -4.166 -14.736 1.00 45.20 C ATOM 136 CZ TYR A 9 -6.950 -4.467 -15.320 1.00 12.14 C ATOM 137 OH TYR A 9 -8.064 -3.729 -14.999 1.00 33.34 O ATOM 0 H TYR A 9 -2.935 -7.286 -13.934 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.434 -8.658 -15.986 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -2.579 -6.248 -15.959 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -3.379 -6.828 -17.407 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -6.007 -7.053 -17.251 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -3.669 -4.671 -14.602 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -7.997 -5.736 -16.681 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -5.662 -3.353 -14.029 1.00 45.20 H new ATOM 0 HH TYR A 9 -7.822 -3.039 -14.347 1.00 33.34 H new ATOM 147 N ILE A 10 -1.228 -9.081 -15.676 1.00 31.53 N ATOM 148 CA ILE A 10 -0.082 -9.840 -16.159 1.00 3.43 C ATOM 149 C ILE A 10 -0.388 -11.333 -16.197 1.00 43.22 C ATOM 150 O ILE A 10 0.213 -12.081 -16.968 1.00 14.43 O ATOM 151 CB ILE A 10 1.160 -9.604 -15.280 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.511 -8.115 -15.243 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.337 -10.417 -15.797 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.884 -7.549 -16.595 1.00 51.15 C ATOM 0 H ILE A 10 -1.081 -8.620 -14.778 1.00 31.53 H new ATOM 0 HA ILE A 10 0.126 -9.489 -17.170 1.00 3.43 H new ATOM 0 HB ILE A 10 0.935 -9.931 -14.265 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.661 -7.559 -14.847 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.341 -7.963 -14.553 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.207 -10.239 -15.165 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.084 -11.477 -15.777 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.564 -10.118 -16.820 1.00 32.15 H new ATOM 0 HD11 ILE A 10 2.120 -6.490 -16.493 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.753 -8.079 -16.984 1.00 51.15 H new ATOM 0 HD13 ILE A 10 1.047 -7.670 -17.283 1.00 51.15 H new ATOM 166 N GLY A 11 -1.327 -11.762 -15.361 1.00 62.32 N ATOM 167 CA GLY A 11 -1.699 -13.163 -15.316 1.00 53.25 C ATOM 168 C GLY A 11 -2.046 -13.716 -16.685 1.00 12.11 C ATOM 169 O GLY A 11 -1.878 -14.908 -16.942 1.00 72.43 O ATOM 0 H GLY A 11 -1.838 -11.163 -14.713 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.877 -13.740 -14.892 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -2.553 -13.288 -14.650 1.00 53.25 H new ATOM 173 N LYS A 12 -2.533 -12.848 -17.564 1.00 74.23 N ATOM 174 CA LYS A 12 -2.905 -13.254 -18.915 1.00 24.32 C ATOM 175 C LYS A 12 -1.854 -12.807 -19.927 1.00 75.11 C ATOM 176 O LYS A 12 -1.695 -13.422 -20.981 1.00 14.25 O ATOM 177 CB LYS A 12 -4.268 -12.669 -19.287 1.00 44.33 C ATOM 178 CG LYS A 12 -5.441 -13.519 -18.831 1.00 13.23 C ATOM 179 CD LYS A 12 -6.401 -13.806 -19.974 1.00 41.20 C ATOM 180 CE LYS A 12 -7.788 -14.162 -19.463 1.00 33.31 C ATOM 181 NZ LYS A 12 -8.711 -12.994 -19.502 1.00 11.22 N ATOM 0 H LYS A 12 -2.680 -11.858 -17.366 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.965 -14.342 -18.937 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.359 -11.675 -18.849 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.318 -12.546 -20.369 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.072 -14.459 -18.420 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.972 -13.007 -18.029 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -6.465 -12.933 -20.624 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.013 -14.626 -20.578 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -8.200 -14.971 -20.066 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.714 -14.532 -18.441 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -9.646 -13.278 -19.146 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -8.331 -12.231 -18.906 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -8.802 -12.656 -20.481 1.00 11.22 H new ATOM 195 N MET A 13 -1.140 -11.737 -19.596 1.00 60.11 N ATOM 196 CA MET A 13 -0.102 -11.211 -20.477 1.00 60.24 C ATOM 197 C MET A 13 0.995 -12.246 -20.703 1.00 53.03 C ATOM 198 O MET A 13 1.726 -12.185 -21.692 1.00 63.22 O ATOM 199 CB MET A 13 0.500 -9.935 -19.884 1.00 74.44 C ATOM 200 CG MET A 13 -0.509 -8.811 -19.715 1.00 1.22 C ATOM 201 SD MET A 13 -0.315 -7.512 -20.953 1.00 71.11 S ATOM 202 CE MET A 13 -0.213 -8.486 -22.452 1.00 21.51 C ATOM 0 H MET A 13 -1.260 -11.217 -18.726 1.00 60.11 H new ATOM 0 HA MET A 13 -0.560 -10.977 -21.438 1.00 60.24 H new ATOM 0 HB2 MET A 13 0.940 -10.167 -18.914 1.00 74.44 H new ATOM 0 HB3 MET A 13 1.310 -9.592 -20.527 1.00 74.44 H new ATOM 0 HG2 MET A 13 -1.517 -9.220 -19.778 1.00 1.22 H new ATOM 0 HG3 MET A 13 -0.402 -8.379 -18.720 1.00 1.22 H new ATOM 0 HE1 MET A 13 -0.270 -7.827 -23.319 1.00 21.51 H new ATOM 0 HE2 MET A 13 0.732 -9.028 -22.470 1.00 21.51 H new ATOM 0 HE3 MET A 13 -1.039 -9.196 -22.481 1.00 21.51 H new ATOM 212 N VAL A 14 1.104 -13.199 -19.781 1.00 72.34 N ATOM 213 CA VAL A 14 2.112 -14.247 -19.882 1.00 33.21 C ATOM 214 C VAL A 14 1.604 -15.419 -20.715 1.00 63.13 C ATOM 215 O VAL A 14 2.382 -16.110 -21.372 1.00 3.11 O ATOM 216 CB VAL A 14 2.524 -14.763 -18.490 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.570 -15.861 -18.616 1.00 63.04 C ATOM 218 CG2 VAL A 14 3.041 -13.619 -17.630 1.00 4.53 C ATOM 0 H VAL A 14 0.507 -13.266 -18.957 1.00 72.34 H new ATOM 0 HA VAL A 14 2.981 -13.806 -20.371 1.00 33.21 H new ATOM 0 HB VAL A 14 1.645 -15.185 -18.003 1.00 72.13 H new ATOM 0 HG11 VAL A 14 3.849 -16.213 -17.623 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.160 -16.690 -19.193 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.451 -15.467 -19.122 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.328 -14.001 -16.650 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.908 -13.166 -18.110 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.258 -12.870 -17.512 1.00 4.53 H new ATOM 228 N TRP A 15 0.293 -15.635 -20.685 1.00 42.45 N ATOM 229 CA TRP A 15 -0.319 -16.723 -21.439 1.00 64.41 C ATOM 230 C TRP A 15 -1.068 -16.189 -22.655 1.00 32.30 C ATOM 231 O TRP A 15 -1.998 -16.825 -23.151 1.00 62.43 O ATOM 232 CB TRP A 15 -1.272 -17.518 -20.545 1.00 74.11 C ATOM 233 CG TRP A 15 -0.892 -18.961 -20.406 1.00 51.52 C ATOM 234 CD1 TRP A 15 -0.318 -19.556 -19.321 1.00 65.02 C ATOM 235 CD2 TRP A 15 -1.058 -19.989 -21.389 1.00 65.11 C ATOM 236 NE1 TRP A 15 -0.116 -20.892 -19.567 1.00 75.31 N ATOM 237 CE2 TRP A 15 -0.563 -21.184 -20.830 1.00 0.32 C ATOM 238 CE3 TRP A 15 -1.579 -20.018 -22.686 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -0.572 -22.390 -21.525 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -1.588 -21.215 -23.373 1.00 53.24 C ATOM 241 CH2 TRP A 15 -1.089 -22.389 -22.791 1.00 44.30 C ATOM 0 H TRP A 15 -0.366 -15.072 -20.147 1.00 42.45 H new ATOM 0 HA TRP A 15 0.476 -17.383 -21.787 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.298 -17.060 -19.556 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -2.281 -17.453 -20.953 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -0.060 -19.050 -18.402 1.00 65.02 H new ATOM 0 HE1 TRP A 15 0.299 -21.559 -18.916 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -1.968 -19.120 -23.142 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 -0.184 -23.295 -21.080 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -1.986 -21.248 -24.376 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -1.113 -23.311 -23.354 1.00 44.30 H new ATOM 252 N SER A 16 -0.658 -15.017 -23.129 1.00 11.55 N ATOM 253 CA SER A 16 -1.295 -14.395 -24.285 1.00 14.30 C ATOM 254 C SER A 16 -0.528 -14.715 -25.565 1.00 5.45 C ATOM 255 O SER A 16 -0.568 -13.957 -26.533 1.00 25.43 O ATOM 256 CB SER A 16 -1.381 -12.880 -24.094 1.00 41.04 C ATOM 257 OG SER A 16 -2.701 -12.414 -24.305 1.00 53.13 O ATOM 0 H SER A 16 0.112 -14.479 -22.731 1.00 11.55 H new ATOM 0 HA SER A 16 -2.303 -14.800 -24.375 1.00 14.30 H new ATOM 0 HB2 SER A 16 -1.056 -12.618 -23.087 1.00 41.04 H new ATOM 0 HB3 SER A 16 -0.702 -12.384 -24.787 1.00 41.04 H new ATOM 0 HG SER A 16 -2.730 -11.443 -24.175 1.00 53.13 H new