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= 0.0485 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 162:sc= -0.231 (180deg=-0.815) USER MOD Single : A 16 SER OG : rot -51:sc= 0.13 USER MOD ----------------------------------------------------------------- ATOM 32 N PHE A 3 0.543 -1.495 -6.068 1.00 62.31 N ATOM 33 CA PHE A 3 1.394 -1.802 -7.213 1.00 51.12 C ATOM 34 C PHE A 3 1.138 -3.222 -7.714 1.00 70.15 C ATOM 35 O PHE A 3 1.352 -3.527 -8.887 1.00 13.54 O ATOM 36 CB PHE A 3 2.868 -1.640 -6.838 1.00 44.04 C ATOM 37 CG PHE A 3 3.646 -0.804 -7.813 1.00 70.53 C ATOM 38 CD1 PHE A 3 3.676 0.576 -7.693 1.00 23.23 C ATOM 39 CD2 PHE A 3 4.346 -1.397 -8.851 1.00 73.23 C ATOM 40 CE1 PHE A 3 4.391 1.349 -8.589 1.00 35.24 C ATOM 41 CE2 PHE A 3 5.064 -0.630 -9.749 1.00 12.44 C ATOM 42 CZ PHE A 3 5.085 0.744 -9.618 1.00 12.31 C ATOM 0 HA PHE A 3 1.151 -1.103 -8.013 1.00 51.12 H new ATOM 0 HB2 PHE A 3 2.935 -1.187 -5.849 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.328 -2.626 -6.769 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.134 1.054 -6.890 1.00 23.23 H new ATOM 0 HD2 PHE A 3 4.330 -2.471 -8.960 1.00 73.23 H new ATOM 0 HE1 PHE A 3 4.407 2.424 -8.484 1.00 35.24 H new ATOM 0 HE2 PHE A 3 5.608 -1.105 -10.552 1.00 12.44 H new ATOM 0 HZ PHE A 3 5.644 1.345 -10.320 1.00 12.31 H new ATOM 52 N THR A 4 0.677 -4.086 -6.814 1.00 21.32 N ATOM 53 CA THR A 4 0.395 -5.472 -7.163 1.00 32.22 C ATOM 54 C THR A 4 -0.881 -5.582 -7.991 1.00 1.21 C ATOM 55 O THR A 4 -1.057 -6.527 -8.758 1.00 75.11 O ATOM 56 CB THR A 4 0.254 -6.350 -5.906 1.00 21.43 C ATOM 57 OG1 THR A 4 0.752 -5.649 -4.760 1.00 52.55 O ATOM 58 CG2 THR A 4 1.010 -7.660 -6.072 1.00 53.31 C ATOM 0 H THR A 4 0.491 -3.850 -5.839 1.00 21.32 H new ATOM 0 HA THR A 4 1.240 -5.827 -7.753 1.00 32.22 H new ATOM 0 HB THR A 4 -0.803 -6.574 -5.764 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.657 -6.213 -3.965 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.895 -8.263 -5.171 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.610 -8.205 -6.927 1.00 53.31 H new ATOM 0 HG23 THR A 4 2.067 -7.452 -6.237 1.00 53.31 H new ATOM 66 N LYS A 5 -1.769 -4.607 -7.829 1.00 62.41 N ATOM 67 CA LYS A 5 -3.030 -4.593 -8.563 1.00 33.02 C ATOM 68 C LYS A 5 -2.784 -4.565 -10.068 1.00 41.21 C ATOM 69 O LYS A 5 -3.630 -4.990 -10.853 1.00 31.14 O ATOM 70 CB LYS A 5 -3.869 -3.381 -8.151 1.00 65.11 C ATOM 71 CG LYS A 5 -5.293 -3.419 -8.679 1.00 51.22 C ATOM 72 CD LYS A 5 -6.102 -4.523 -8.020 1.00 52.44 C ATOM 73 CE LYS A 5 -6.226 -5.740 -8.924 1.00 60.43 C ATOM 74 NZ LYS A 5 -7.643 -6.024 -9.281 1.00 61.31 N ATOM 0 H LYS A 5 -1.640 -3.817 -7.197 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.574 -5.505 -8.319 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -3.895 -3.321 -7.063 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.382 -2.474 -8.509 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.774 -2.458 -8.500 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -5.278 -3.572 -9.758 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.628 -4.812 -7.082 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -7.096 -4.149 -7.773 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -5.648 -5.577 -9.834 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -5.796 -6.608 -8.425 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -7.685 -6.860 -9.898 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -8.190 -6.205 -8.415 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -8.046 -5.205 -9.780 1.00 61.31 H new ATOM 88 N GLY A 6 -1.617 -4.064 -10.464 1.00 50.13 N ATOM 89 CA GLY A 6 -1.280 -3.993 -11.873 1.00 2.31 C ATOM 90 C GLY A 6 -0.788 -5.318 -12.419 1.00 61.42 C ATOM 91 O GLY A 6 -0.803 -5.542 -13.629 1.00 62.13 O ATOM 0 H GLY A 6 -0.900 -3.706 -9.833 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -2.156 -3.674 -12.437 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.512 -3.234 -12.022 1.00 2.31 H new ATOM 95 N ALA A 7 -0.351 -6.199 -11.526 1.00 53.24 N ATOM 96 CA ALA A 7 0.147 -7.510 -11.926 1.00 11.20 C ATOM 97 C ALA A 7 -0.994 -8.416 -12.374 1.00 24.22 C ATOM 98 O ALA A 7 -0.766 -9.457 -12.991 1.00 25.33 O ATOM 99 CB ALA A 7 0.916 -8.153 -10.780 1.00 30.24 C ATOM 0 H ALA A 7 -0.331 -6.029 -10.520 1.00 53.24 H new ATOM 0 HA ALA A 7 0.822 -7.374 -12.771 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.282 -9.131 -11.091 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.760 -7.519 -10.507 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.257 -8.270 -9.920 1.00 30.24 H new ATOM 105 N TYR A 8 -2.221 -8.015 -12.061 1.00 71.23 N ATOM 106 CA TYR A 8 -3.397 -8.793 -12.431 1.00 15.13 C ATOM 107 C TYR A 8 -3.525 -8.902 -13.947 1.00 20.35 C ATOM 108 O TYR A 8 -4.104 -9.857 -14.466 1.00 43.20 O ATOM 109 CB TYR A 8 -4.659 -8.158 -11.845 1.00 23.20 C ATOM 110 CG TYR A 8 -5.350 -9.022 -10.814 1.00 53.02 C ATOM 111 CD1 TYR A 8 -4.843 -9.141 -9.526 1.00 12.40 C ATOM 112 CD2 TYR A 8 -6.509 -9.721 -11.128 1.00 31.21 C ATOM 113 CE1 TYR A 8 -5.469 -9.931 -8.581 1.00 62.35 C ATOM 114 CE2 TYR A 8 -7.143 -10.511 -10.189 1.00 64.33 C ATOM 115 CZ TYR A 8 -6.620 -10.612 -8.917 1.00 65.45 C ATOM 116 OH TYR A 8 -7.247 -11.399 -7.980 1.00 23.14 O ATOM 0 H TYR A 8 -2.427 -7.156 -11.552 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.280 -9.797 -12.023 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.397 -7.203 -11.389 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.357 -7.944 -12.654 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -3.943 -8.606 -9.259 1.00 12.40 H new ATOM 0 HD2 TYR A 8 -6.921 -9.645 -12.123 1.00 31.21 H new ATOM 0 HE1 TYR A 8 -5.059 -10.015 -7.585 1.00 62.35 H new ATOM 0 HE2 TYR A 8 -8.044 -11.047 -10.450 1.00 64.33 H new ATOM 0 HH TYR A 8 -8.044 -11.808 -8.377 1.00 23.14 H new ATOM 126 N TYR A 9 -2.981 -7.916 -14.652 1.00 63.15 N ATOM 127 CA TYR A 9 -3.034 -7.898 -16.108 1.00 20.21 C ATOM 128 C TYR A 9 -2.041 -8.893 -16.703 1.00 55.31 C ATOM 129 O TYR A 9 -2.383 -9.669 -17.595 1.00 4.14 O ATOM 130 CB TYR A 9 -2.739 -6.491 -16.633 1.00 1.25 C ATOM 131 CG TYR A 9 -3.911 -5.543 -16.511 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.123 -5.823 -17.127 1.00 33.40 C ATOM 133 CD2 TYR A 9 -3.803 -4.365 -15.780 1.00 4.02 C ATOM 134 CE1 TYR A 9 -6.196 -4.958 -17.019 1.00 11.44 C ATOM 135 CE2 TYR A 9 -4.870 -3.496 -15.666 1.00 45.20 C ATOM 136 CZ TYR A 9 -6.064 -3.797 -16.287 1.00 12.14 C ATOM 137 OH TYR A 9 -7.128 -2.932 -16.176 1.00 33.34 O ATOM 0 H TYR A 9 -2.498 -7.119 -14.238 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.039 -8.190 -16.412 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -1.890 -6.079 -16.087 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.443 -6.557 -17.680 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.230 -6.732 -17.700 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -2.869 -4.126 -15.293 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -7.132 -5.190 -17.505 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -4.770 -2.586 -15.094 1.00 45.20 H new ATOM 0 HH TYR A 9 -6.869 -2.163 -15.626 1.00 33.34 H new ATOM 147 N ILE A 10 -0.812 -8.863 -16.201 1.00 31.53 N ATOM 148 CA ILE A 10 0.231 -9.763 -16.679 1.00 3.43 C ATOM 149 C ILE A 10 -0.129 -11.217 -16.403 1.00 43.22 C ATOM 150 O ILE A 10 0.305 -12.123 -17.115 1.00 14.43 O ATOM 151 CB ILE A 10 1.589 -9.448 -16.027 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.995 -8.001 -16.313 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.654 -10.412 -16.530 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.914 -7.100 -15.099 1.00 51.15 C ATOM 0 H ILE A 10 -0.513 -8.225 -15.463 1.00 31.53 H new ATOM 0 HA ILE A 10 0.311 -9.610 -17.755 1.00 3.43 H new ATOM 0 HB ILE A 10 1.494 -9.572 -14.948 1.00 64.14 H new ATOM 0 HG12 ILE A 10 3.015 -7.987 -16.698 1.00 10.30 H new ATOM 0 HG13 ILE A 10 1.353 -7.600 -17.097 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.609 -10.177 -16.060 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.368 -11.433 -16.279 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.749 -10.317 -17.612 1.00 32.15 H new ATOM 0 HD11 ILE A 10 2.216 -6.090 -15.375 1.00 51.15 H new ATOM 0 HD12 ILE A 10 0.890 -7.084 -14.726 1.00 51.15 H new ATOM 0 HD13 ILE A 10 2.578 -7.477 -14.321 1.00 51.15 H new ATOM 166 N GLY A 11 -0.928 -11.438 -15.362 1.00 62.32 N ATOM 167 CA GLY A 11 -1.336 -12.784 -15.010 1.00 53.25 C ATOM 168 C GLY A 11 -1.933 -13.536 -16.183 1.00 12.11 C ATOM 169 O GLY A 11 -1.865 -14.763 -16.244 1.00 72.43 O ATOM 0 H GLY A 11 -1.300 -10.706 -14.756 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.474 -13.334 -14.631 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -2.066 -12.739 -14.202 1.00 53.25 H new ATOM 173 N LYS A 12 -2.522 -12.797 -17.117 1.00 74.23 N ATOM 174 CA LYS A 12 -3.135 -13.400 -18.295 1.00 24.32 C ATOM 175 C LYS A 12 -2.268 -13.182 -19.531 1.00 75.11 C ATOM 176 O LYS A 12 -2.320 -13.961 -20.482 1.00 14.25 O ATOM 177 CB LYS A 12 -4.528 -12.811 -18.527 1.00 44.33 C ATOM 178 CG LYS A 12 -4.538 -11.298 -18.654 1.00 13.23 C ATOM 179 CD LYS A 12 -5.670 -10.820 -19.546 1.00 41.20 C ATOM 180 CE LYS A 12 -6.021 -9.366 -19.272 1.00 33.31 C ATOM 181 NZ LYS A 12 -5.441 -8.452 -20.294 1.00 11.22 N ATOM 0 H LYS A 12 -2.588 -11.780 -17.081 1.00 74.23 H new ATOM 0 HA LYS A 12 -3.224 -14.472 -18.119 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.950 -13.246 -19.433 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -5.178 -13.102 -17.702 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -4.639 -10.850 -17.665 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -3.585 -10.960 -19.062 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -5.384 -10.935 -20.591 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -6.549 -11.444 -19.385 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -7.105 -9.251 -19.256 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -5.656 -9.084 -18.284 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -5.703 -7.471 -20.071 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -4.405 -8.542 -20.292 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -5.809 -8.704 -21.234 1.00 11.22 H new ATOM 195 N MET A 13 -1.472 -12.117 -19.510 1.00 60.11 N ATOM 196 CA MET A 13 -0.592 -11.800 -20.628 1.00 60.24 C ATOM 197 C MET A 13 0.372 -12.949 -20.906 1.00 53.03 C ATOM 198 O MET A 13 0.903 -13.076 -22.008 1.00 63.22 O ATOM 199 CB MET A 13 0.192 -10.518 -20.340 1.00 74.44 C ATOM 200 CG MET A 13 1.182 -10.152 -21.435 1.00 1.22 C ATOM 201 SD MET A 13 0.393 -9.943 -23.043 1.00 71.11 S ATOM 202 CE MET A 13 -0.905 -8.778 -22.634 1.00 21.51 C ATOM 0 H MET A 13 -1.419 -11.460 -18.732 1.00 60.11 H new ATOM 0 HA MET A 13 -1.211 -11.648 -21.512 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.510 -9.695 -20.206 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.730 -10.634 -19.399 1.00 74.44 H new ATOM 0 HG2 MET A 13 1.694 -9.229 -21.163 1.00 1.22 H new ATOM 0 HG3 MET A 13 1.943 -10.929 -21.506 1.00 1.22 H new ATOM 0 HE1 MET A 13 -1.272 -8.307 -23.546 1.00 21.51 H new ATOM 0 HE2 MET A 13 -1.724 -9.303 -22.142 1.00 21.51 H new ATOM 0 HE3 MET A 13 -0.510 -8.014 -21.965 1.00 21.51 H new ATOM 212 N VAL A 14 0.597 -13.783 -19.895 1.00 72.34 N ATOM 213 CA VAL A 14 1.497 -14.922 -20.030 1.00 33.21 C ATOM 214 C VAL A 14 0.892 -15.999 -20.924 1.00 63.13 C ATOM 215 O VAL A 14 1.611 -16.729 -21.606 1.00 3.11 O ATOM 216 CB VAL A 14 1.833 -15.538 -18.658 1.00 72.13 C ATOM 217 CG1 VAL A 14 2.752 -16.740 -18.823 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.463 -14.495 -17.747 1.00 4.53 C ATOM 0 H VAL A 14 0.168 -13.691 -18.974 1.00 72.34 H new ATOM 0 HA VAL A 14 2.413 -14.548 -20.487 1.00 33.21 H new ATOM 0 HB VAL A 14 0.907 -15.880 -18.195 1.00 72.13 H new ATOM 0 HG11 VAL A 14 2.979 -17.162 -17.844 1.00 63.04 H new ATOM 0 HG12 VAL A 14 2.259 -17.493 -19.438 1.00 63.04 H new ATOM 0 HG13 VAL A 14 3.678 -16.427 -19.306 1.00 63.04 H new ATOM 0 HG21 VAL A 14 2.694 -14.947 -16.782 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.380 -14.121 -18.202 1.00 4.53 H new ATOM 0 HG23 VAL A 14 1.766 -13.669 -17.603 1.00 4.53 H new ATOM 228 N TRP A 15 -0.432 -16.092 -20.913 1.00 42.45 N ATOM 229 CA TRP A 15 -1.135 -17.080 -21.723 1.00 64.41 C ATOM 230 C TRP A 15 -2.012 -16.402 -22.769 1.00 32.30 C ATOM 231 O TRP A 15 -2.997 -16.976 -23.233 1.00 62.43 O ATOM 232 CB TRP A 15 -1.989 -17.987 -20.834 1.00 74.11 C ATOM 233 CG TRP A 15 -1.607 -19.433 -20.920 1.00 51.52 C ATOM 234 CD1 TRP A 15 -0.922 -20.156 -19.986 1.00 65.02 C ATOM 235 CD2 TRP A 15 -1.887 -20.330 -21.999 1.00 65.11 C ATOM 236 NE1 TRP A 15 -0.760 -21.451 -20.420 1.00 75.31 N ATOM 237 CE2 TRP A 15 -1.344 -21.583 -21.652 1.00 0.32 C ATOM 238 CE3 TRP A 15 -2.547 -20.199 -23.224 1.00 24.13 C ATOM 239 CZ2 TRP A 15 -1.439 -22.692 -22.487 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -2.641 -21.302 -24.051 1.00 53.24 C ATOM 241 CH2 TRP A 15 -2.091 -22.536 -23.680 1.00 44.30 C ATOM 0 H TRP A 15 -1.041 -15.496 -20.352 1.00 42.45 H new ATOM 0 HA TRP A 15 -0.390 -17.686 -22.238 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.901 -17.656 -19.799 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -3.036 -17.878 -21.116 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -0.561 -19.768 -19.045 1.00 65.02 H new ATOM 0 HE1 TRP A 15 -0.283 -22.193 -19.908 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -2.976 -19.253 -23.519 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 -1.013 -23.643 -22.203 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -3.148 -21.211 -25.000 1.00 53.24 H new ATOM 0 HH2 TRP A 15 -2.183 -23.380 -24.348 1.00 44.30 H new ATOM 252 N SER A 16 -1.649 -15.177 -23.137 1.00 11.55 N ATOM 253 CA SER A 16 -2.405 -14.420 -24.126 1.00 14.30 C ATOM 254 C SER A 16 -1.791 -14.571 -25.514 1.00 5.45 C ATOM 255 O SER A 16 -1.935 -13.698 -26.369 1.00 25.43 O ATOM 256 CB SER A 16 -2.456 -12.941 -23.738 1.00 41.04 C ATOM 257 OG SER A 16 -3.509 -12.272 -24.410 1.00 53.13 O ATOM 0 H SER A 16 -0.835 -14.688 -22.764 1.00 11.55 H new ATOM 0 HA SER A 16 -3.420 -14.818 -24.152 1.00 14.30 H new ATOM 0 HB2 SER A 16 -2.592 -12.849 -22.660 1.00 41.04 H new ATOM 0 HB3 SER A 16 -1.506 -12.465 -23.981 1.00 41.04 H new ATOM 0 HG SER A 16 -3.450 -12.452 -25.372 1.00 53.13 H new