USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 5 GLN : amide:sc= -0.0799 K(o=-0.08,f=-3!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.408 X(o=-0.41,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N ALA A 3 2.368 -3.973 0.550 1.00 44.43 N ATOM 19 CA ALA A 3 1.710 -4.899 1.463 1.00 4.51 C ATOM 20 C ALA A 3 1.014 -6.020 0.700 1.00 32.23 C ATOM 21 O ALA A 3 0.809 -7.112 1.232 1.00 74.31 O ATOM 22 CB ALA A 3 0.713 -4.156 2.340 1.00 4.32 C ATOM 0 HA ALA A 3 2.473 -5.348 2.099 1.00 4.51 H new ATOM 0 HB1 ALA A 3 0.229 -4.860 3.017 1.00 4.32 H new ATOM 0 HB2 ALA A 3 1.235 -3.395 2.920 1.00 4.32 H new ATOM 0 HB3 ALA A 3 -0.040 -3.680 1.712 1.00 4.32 H new ATOM 28 N LEU A 4 0.652 -5.744 -0.548 1.00 35.44 N ATOM 29 CA LEU A 4 -0.023 -6.731 -1.384 1.00 54.21 C ATOM 30 C LEU A 4 0.987 -7.577 -2.152 1.00 5.23 C ATOM 31 O LEU A 4 0.649 -8.634 -2.682 1.00 63.43 O ATOM 32 CB LEU A 4 -0.971 -6.035 -2.363 1.00 33.41 C ATOM 33 CG LEU A 4 -2.342 -5.646 -1.808 1.00 4.43 C ATOM 34 CD1 LEU A 4 -3.021 -4.638 -2.722 1.00 1.20 C ATOM 35 CD2 LEU A 4 -3.215 -6.879 -1.628 1.00 42.21 C ATOM 0 H LEU A 4 0.814 -4.846 -1.003 1.00 35.44 H new ATOM 0 HA LEU A 4 -0.599 -7.389 -0.733 1.00 54.21 H new ATOM 0 HB2 LEU A 4 -0.482 -5.134 -2.733 1.00 33.41 H new ATOM 0 HB3 LEU A 4 -1.121 -6.691 -3.221 1.00 33.41 H new ATOM 0 HG LEU A 4 -2.199 -5.182 -0.832 1.00 4.43 H new ATOM 0 HD11 LEU A 4 -3.995 -4.373 -2.311 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -2.404 -3.743 -2.799 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -3.151 -5.075 -3.712 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -4.186 -6.582 -1.232 1.00 42.21 H new ATOM 0 HD22 LEU A 4 -3.351 -7.373 -2.590 1.00 42.21 H new ATOM 0 HD23 LEU A 4 -2.734 -7.567 -0.932 1.00 42.21 H new ATOM 47 N GLN A 5 2.229 -7.104 -2.204 1.00 34.21 N ATOM 48 CA GLN A 5 3.289 -7.819 -2.905 1.00 53.42 C ATOM 49 C GLN A 5 3.718 -9.057 -2.126 1.00 24.13 C ATOM 50 O GLN A 5 4.355 -9.957 -2.674 1.00 25.11 O ATOM 51 CB GLN A 5 4.491 -6.899 -3.129 1.00 32.55 C ATOM 52 CG GLN A 5 4.872 -6.742 -4.592 1.00 5.35 C ATOM 53 CD GLN A 5 3.905 -5.860 -5.355 1.00 54.43 C ATOM 54 OE1 GLN A 5 2.709 -5.832 -5.063 1.00 12.43 O ATOM 55 NE2 GLN A 5 4.417 -5.132 -6.341 1.00 25.41 N ATOM 0 H GLN A 5 2.525 -6.230 -1.770 1.00 34.21 H new ATOM 0 HA GLN A 5 2.900 -8.139 -3.872 1.00 53.42 H new ATOM 0 HB2 GLN A 5 4.269 -5.917 -2.713 1.00 32.55 H new ATOM 0 HB3 GLN A 5 5.346 -7.292 -2.579 1.00 32.55 H new ATOM 0 HG2 GLN A 5 5.874 -6.319 -4.659 1.00 5.35 H new ATOM 0 HG3 GLN A 5 4.909 -7.725 -5.061 1.00 5.35 H new ATOM 0 HE21 GLN A 5 5.414 -5.185 -6.550 1.00 25.41 H new ATOM 0 HE22 GLN A 5 3.813 -4.520 -6.890 1.00 25.41 H new ATOM 64 N ILE A 6 3.366 -9.096 -0.845 1.00 42.21 N ATOM 65 CA ILE A 6 3.715 -10.224 0.009 1.00 62.32 C ATOM 66 C ILE A 6 2.770 -11.399 -0.219 1.00 70.12 C ATOM 67 O ILE A 6 3.185 -12.502 -0.575 1.00 63.12 O ATOM 68 CB ILE A 6 3.682 -9.835 1.498 1.00 14.44 C ATOM 69 CG1 ILE A 6 5.038 -9.275 1.932 1.00 21.23 C ATOM 70 CG2 ILE A 6 3.300 -11.035 2.352 1.00 63.25 C ATOM 71 CD1 ILE A 6 5.240 -7.823 1.560 1.00 70.23 C ATOM 0 H ILE A 6 2.839 -8.359 -0.376 1.00 42.21 H new ATOM 0 HA ILE A 6 4.730 -10.519 -0.258 1.00 62.32 H new ATOM 0 HB ILE A 6 2.928 -9.060 1.638 1.00 14.44 H new ATOM 0 HG12 ILE A 6 5.137 -9.382 3.012 1.00 21.23 H new ATOM 0 HG13 ILE A 6 5.830 -9.871 1.479 1.00 21.23 H new ATOM 0 HG21 ILE A 6 3.281 -10.743 3.402 1.00 63.25 H new ATOM 0 HG22 ILE A 6 2.313 -11.392 2.057 1.00 63.25 H new ATOM 0 HG23 ILE A 6 4.031 -11.831 2.210 1.00 63.25 H new ATOM 0 HD11 ILE A 6 6.222 -7.494 1.899 1.00 70.23 H new ATOM 0 HD12 ILE A 6 5.173 -7.712 0.478 1.00 70.23 H new ATOM 0 HD13 ILE A 6 4.470 -7.215 2.035 1.00 70.23 H new ATOM 83 N PRO A 7 1.467 -11.159 -0.011 1.00 52.03 N ATOM 84 CA PRO A 7 0.435 -12.184 -0.191 1.00 34.25 C ATOM 85 C PRO A 7 0.233 -12.554 -1.656 1.00 62.11 C ATOM 86 O PRO A 7 -0.351 -13.591 -1.970 1.00 61.53 O ATOM 87 CB PRO A 7 -0.825 -11.521 0.372 1.00 73.24 C ATOM 88 CG PRO A 7 -0.579 -10.059 0.229 1.00 14.24 C ATOM 89 CD PRO A 7 0.901 -9.868 0.414 1.00 13.10 C ATOM 0 HA PRO A 7 0.699 -13.119 0.303 1.00 34.25 H new ATOM 0 HB2 PRO A 7 -1.714 -11.829 -0.178 1.00 73.24 H new ATOM 0 HB3 PRO A 7 -0.985 -11.796 1.415 1.00 73.24 H new ATOM 0 HG2 PRO A 7 -0.899 -9.703 -0.750 1.00 14.24 H new ATOM 0 HG3 PRO A 7 -1.141 -9.494 0.972 1.00 14.24 H new ATOM 0 HD2 PRO A 7 1.279 -9.045 -0.192 1.00 13.10 H new ATOM 0 HD3 PRO A 7 1.151 -9.642 1.451 1.00 13.10 H new ATOM 97 N PHE A 8 0.721 -11.700 -2.550 1.00 15.34 N ATOM 98 CA PHE A 8 0.593 -11.937 -3.983 1.00 4.12 C ATOM 99 C PHE A 8 1.411 -13.153 -4.407 1.00 62.15 C ATOM 100 O PHE A 8 1.030 -13.882 -5.323 1.00 12.04 O ATOM 101 CB PHE A 8 1.047 -10.704 -4.767 1.00 72.05 C ATOM 102 CG PHE A 8 1.117 -10.930 -6.251 1.00 24.03 C ATOM 103 CD1 PHE A 8 0.076 -11.551 -6.920 1.00 74.34 C ATOM 104 CD2 PHE A 8 2.225 -10.521 -6.975 1.00 41.32 C ATOM 105 CE1 PHE A 8 0.138 -11.761 -8.285 1.00 25.10 C ATOM 106 CE2 PHE A 8 2.293 -10.727 -8.340 1.00 65.42 C ATOM 107 CZ PHE A 8 1.248 -11.348 -8.996 1.00 1.40 C ATOM 0 H PHE A 8 1.209 -10.838 -2.307 1.00 15.34 H new ATOM 0 HA PHE A 8 -0.457 -12.132 -4.202 1.00 4.12 H new ATOM 0 HB2 PHE A 8 0.361 -9.882 -4.565 1.00 72.05 H new ATOM 0 HB3 PHE A 8 2.029 -10.396 -4.408 1.00 72.05 H new ATOM 0 HD1 PHE A 8 -0.795 -11.875 -6.369 1.00 74.34 H new ATOM 0 HD2 PHE A 8 3.045 -10.036 -6.467 1.00 41.32 H new ATOM 0 HE1 PHE A 8 -0.680 -12.247 -8.795 1.00 25.10 H new ATOM 0 HE2 PHE A 8 3.162 -10.403 -8.893 1.00 65.42 H new ATOM 0 HZ PHE A 8 1.299 -11.510 -10.063 1.00 1.40 H new ATOM 117 N ALA A 9 2.538 -13.365 -3.736 1.00 3.42 N ATOM 118 CA ALA A 9 3.410 -14.492 -4.042 1.00 33.23 C ATOM 119 C ALA A 9 2.799 -15.804 -3.561 1.00 72.23 C ATOM 120 O ALA A 9 2.941 -16.840 -4.210 1.00 62.21 O ATOM 121 CB ALA A 9 4.780 -14.285 -3.415 1.00 25.24 C ATOM 0 H ALA A 9 2.869 -12.770 -2.976 1.00 3.42 H new ATOM 0 HA ALA A 9 3.523 -14.549 -5.125 1.00 33.23 H new ATOM 0 HB1 ALA A 9 5.421 -15.134 -3.652 1.00 25.24 H new ATOM 0 HB2 ALA A 9 5.227 -13.372 -3.810 1.00 25.24 H new ATOM 0 HB3 ALA A 9 4.676 -14.200 -2.333 1.00 25.24 H new ATOM 127 N MET A 10 2.119 -15.752 -2.420 1.00 62.44 N ATOM 128 CA MET A 10 1.486 -16.938 -1.854 1.00 2.21 C ATOM 129 C MET A 10 0.151 -17.220 -2.536 1.00 1.43 C ATOM 130 O MET A 10 -0.255 -18.373 -2.670 1.00 70.54 O ATOM 131 CB MET A 10 1.276 -16.760 -0.349 1.00 21.01 C ATOM 132 CG MET A 10 1.082 -18.070 0.397 1.00 74.45 C ATOM 133 SD MET A 10 -0.267 -17.996 1.591 1.00 72.42 S ATOM 134 CE MET A 10 0.489 -17.030 2.896 1.00 72.40 C ATOM 0 H MET A 10 1.992 -14.903 -1.870 1.00 62.44 H new ATOM 0 HA MET A 10 2.147 -17.788 -2.024 1.00 2.21 H new ATOM 0 HB2 MET A 10 2.135 -16.237 0.070 1.00 21.01 H new ATOM 0 HB3 MET A 10 0.405 -16.125 -0.185 1.00 21.01 H new ATOM 0 HG2 MET A 10 0.884 -18.866 -0.320 1.00 74.45 H new ATOM 0 HG3 MET A 10 2.006 -18.329 0.914 1.00 74.45 H new ATOM 0 HE1 MET A 10 -0.224 -16.897 3.710 1.00 72.40 H new ATOM 0 HE2 MET A 10 1.372 -17.549 3.268 1.00 72.40 H new ATOM 0 HE3 MET A 10 0.779 -16.055 2.505 1.00 72.40 H new ATOM 144 N GLN A 11 -0.526 -16.159 -2.963 1.00 3.41 N ATOM 145 CA GLN A 11 -1.815 -16.293 -3.630 1.00 34.54 C ATOM 146 C GLN A 11 -1.673 -17.059 -4.941 1.00 21.42 C ATOM 147 O GLN A 11 -2.620 -17.693 -5.407 1.00 4.15 O ATOM 148 CB GLN A 11 -2.423 -14.915 -3.894 1.00 53.10 C ATOM 149 CG GLN A 11 -3.726 -14.964 -4.676 1.00 61.23 C ATOM 150 CD GLN A 11 -3.566 -14.488 -6.107 1.00 10.14 C ATOM 151 OE1 GLN A 11 -3.403 -13.294 -6.361 1.00 24.30 O ATOM 152 NE2 GLN A 11 -3.612 -15.421 -7.050 1.00 72.12 N ATOM 0 H GLN A 11 -0.203 -15.197 -2.859 1.00 3.41 H new ATOM 0 HA GLN A 11 -2.479 -16.855 -2.972 1.00 34.54 H new ATOM 0 HB2 GLN A 11 -2.600 -14.416 -2.941 1.00 53.10 H new ATOM 0 HB3 GLN A 11 -1.702 -14.308 -4.442 1.00 53.10 H new ATOM 0 HG2 GLN A 11 -4.106 -15.985 -4.677 1.00 61.23 H new ATOM 0 HG3 GLN A 11 -4.471 -14.347 -4.173 1.00 61.23 H new ATOM 0 HE21 GLN A 11 -3.749 -16.399 -6.794 1.00 72.12 H new ATOM 0 HE22 GLN A 11 -3.510 -15.160 -8.031 1.00 72.12 H new ATOM 161 N MET A 12 -0.484 -16.996 -5.531 1.00 61.11 N ATOM 162 CA MET A 12 -0.218 -17.685 -6.789 1.00 1.23 C ATOM 163 C MET A 12 0.329 -19.086 -6.536 1.00 20.10 C ATOM 164 O MET A 12 0.118 -19.998 -7.335 1.00 32.24 O ATOM 165 CB MET A 12 0.773 -16.883 -7.634 1.00 40.34 C ATOM 166 CG MET A 12 0.133 -15.729 -8.389 1.00 42.22 C ATOM 167 SD MET A 12 1.046 -15.282 -9.879 1.00 11.25 S ATOM 168 CE MET A 12 0.155 -16.221 -11.116 1.00 71.03 C ATOM 0 H MET A 12 0.310 -16.475 -5.159 1.00 61.11 H new ATOM 0 HA MET A 12 -1.159 -17.774 -7.332 1.00 1.23 H new ATOM 0 HB2 MET A 12 1.557 -16.492 -6.986 1.00 40.34 H new ATOM 0 HB3 MET A 12 1.253 -17.552 -8.348 1.00 40.34 H new ATOM 0 HG2 MET A 12 -0.888 -15.999 -8.660 1.00 42.22 H new ATOM 0 HG3 MET A 12 0.069 -14.861 -7.732 1.00 42.22 H new ATOM 0 HE1 MET A 12 0.602 -16.049 -12.095 1.00 71.03 H new ATOM 0 HE2 MET A 12 0.208 -17.283 -10.875 1.00 71.03 H new ATOM 0 HE3 MET A 12 -0.888 -15.904 -11.132 1.00 71.03 H new ATOM 178 N ALA A 13 1.033 -19.250 -5.421 1.00 12.45 N ATOM 179 CA ALA A 13 1.608 -20.540 -5.063 1.00 23.05 C ATOM 180 C ALA A 13 0.545 -21.633 -5.060 1.00 23.33 C ATOM 181 O ALA A 13 0.796 -22.757 -5.496 1.00 34.21 O ATOM 182 CB ALA A 13 2.286 -20.457 -3.703 1.00 0.32 C ATOM 0 H ALA A 13 1.219 -18.505 -4.750 1.00 12.45 H new ATOM 0 HA ALA A 13 2.355 -20.798 -5.814 1.00 23.05 H new ATOM 0 HB1 ALA A 13 2.711 -21.428 -3.448 1.00 0.32 H new ATOM 0 HB2 ALA A 13 3.080 -19.711 -3.737 1.00 0.32 H new ATOM 0 HB3 ALA A 13 1.553 -20.173 -2.948 1.00 0.32 H new ATOM 188 N TYR A 14 -0.641 -21.297 -4.565 1.00 61.23 N ATOM 189 CA TYR A 14 -1.741 -22.252 -4.503 1.00 13.20 C ATOM 190 C TYR A 14 -2.612 -22.162 -5.752 1.00 53.43 C ATOM 191 O TYR A 14 -3.225 -23.145 -6.168 1.00 32.13 O ATOM 192 CB TYR A 14 -2.591 -22.002 -3.256 1.00 52.41 C ATOM 193 CG TYR A 14 -3.802 -21.133 -3.513 1.00 31.42 C ATOM 194 CD1 TYR A 14 -3.666 -19.771 -3.752 1.00 75.45 C ATOM 195 CD2 TYR A 14 -5.082 -21.675 -3.515 1.00 2.51 C ATOM 196 CE1 TYR A 14 -4.770 -18.974 -3.987 1.00 20.01 C ATOM 197 CE2 TYR A 14 -6.191 -20.885 -3.750 1.00 23.11 C ATOM 198 CZ TYR A 14 -6.030 -19.536 -3.985 1.00 42.51 C ATOM 199 OH TYR A 14 -7.132 -18.745 -4.218 1.00 71.51 O ATOM 0 H TYR A 14 -0.865 -20.371 -4.201 1.00 61.23 H new ATOM 0 HA TYR A 14 -1.316 -23.254 -4.450 1.00 13.20 H new ATOM 0 HB2 TYR A 14 -2.920 -22.960 -2.853 1.00 52.41 H new ATOM 0 HB3 TYR A 14 -1.972 -21.531 -2.493 1.00 52.41 H new ATOM 0 HD1 TYR A 14 -2.681 -19.328 -3.754 1.00 75.45 H new ATOM 0 HD2 TYR A 14 -5.212 -22.731 -3.330 1.00 2.51 H new ATOM 0 HE1 TYR A 14 -4.647 -17.917 -4.171 1.00 20.01 H new ATOM 0 HE2 TYR A 14 -7.179 -21.322 -3.750 1.00 23.11 H new ATOM 0 HH TYR A 14 -7.943 -19.295 -4.183 1.00 71.51 H new ATOM 209 N ARG A 15 -2.661 -20.974 -6.347 1.00 60.11 N ATOM 210 CA ARG A 15 -3.457 -20.753 -7.549 1.00 24.53 C ATOM 211 C ARG A 15 -3.050 -21.722 -8.656 1.00 3.25 C ATOM 212 O ARG A 15 -3.822 -21.988 -9.577 1.00 2.11 O ATOM 213 CB ARG A 15 -3.297 -19.311 -8.034 1.00 34.41 C ATOM 214 CG ARG A 15 -4.116 -18.992 -9.274 1.00 34.21 C ATOM 215 CD ARG A 15 -3.868 -17.571 -9.755 1.00 13.04 C ATOM 216 NE ARG A 15 -4.952 -16.668 -9.377 1.00 35.31 N ATOM 217 CZ ARG A 15 -5.140 -15.474 -9.928 1.00 32.23 C ATOM 218 NH1 ARG A 15 -4.321 -15.042 -10.876 1.00 4.41 N ATOM 219 NH2 ARG A 15 -6.150 -14.710 -9.531 1.00 22.35 N ATOM 0 H ARG A 15 -2.159 -20.150 -6.016 1.00 60.11 H new ATOM 0 HA ARG A 15 -4.503 -20.931 -7.300 1.00 24.53 H new ATOM 0 HB2 ARG A 15 -3.588 -18.632 -7.232 1.00 34.41 H new ATOM 0 HB3 ARG A 15 -2.244 -19.122 -8.245 1.00 34.41 H new ATOM 0 HG2 ARG A 15 -3.865 -19.695 -10.068 1.00 34.21 H new ATOM 0 HG3 ARG A 15 -5.176 -19.124 -9.055 1.00 34.21 H new ATOM 0 HD2 ARG A 15 -2.930 -17.206 -9.338 1.00 13.04 H new ATOM 0 HD3 ARG A 15 -3.757 -17.570 -10.839 1.00 13.04 H new ATOM 0 HE ARG A 15 -5.600 -16.971 -8.650 1.00 35.31 H new ATOM 0 HH11 ARG A 15 -3.544 -15.627 -11.184 1.00 4.41 H new ATOM 0 HH12 ARG A 15 -4.468 -14.125 -11.298 1.00 4.41 H new ATOM 0 HH21 ARG A 15 -6.783 -15.039 -8.802 1.00 22.35 H new ATOM 0 HH22 ARG A 15 -6.293 -13.793 -9.955 1.00 22.35 H new ATOM 233 N PHE A 16 -1.832 -22.245 -8.558 1.00 71.25 N ATOM 234 CA PHE A 16 -1.322 -23.183 -9.552 1.00 4.30 C ATOM 235 C PHE A 16 -2.311 -24.321 -9.785 1.00 11.31 C ATOM 236 O PHE A 16 -1.968 -25.493 -9.641 1.00 21.42 O ATOM 237 CB PHE A 16 0.028 -23.749 -9.104 1.00 53.32 C ATOM 238 CG PHE A 16 1.094 -22.703 -8.946 1.00 13.40 C ATOM 239 CD1 PHE A 16 1.007 -21.498 -9.626 1.00 23.15 C ATOM 240 CD2 PHE A 16 2.182 -22.923 -8.117 1.00 70.33 C ATOM 241 CE1 PHE A 16 1.987 -20.534 -9.482 1.00 63.32 C ATOM 242 CE2 PHE A 16 3.165 -21.963 -7.970 1.00 0.23 C ATOM 243 CZ PHE A 16 3.067 -20.766 -8.652 1.00 71.34 C ATOM 0 H PHE A 16 -1.181 -22.036 -7.802 1.00 71.25 H new ATOM 0 HA PHE A 16 -1.190 -22.643 -10.490 1.00 4.30 H new ATOM 0 HB2 PHE A 16 -0.102 -24.270 -8.155 1.00 53.32 H new ATOM 0 HB3 PHE A 16 0.362 -24.489 -9.831 1.00 53.32 H new ATOM 0 HD1 PHE A 16 0.164 -21.311 -10.275 1.00 23.15 H new ATOM 0 HD2 PHE A 16 2.263 -23.856 -7.579 1.00 70.33 H new ATOM 0 HE1 PHE A 16 1.909 -19.600 -10.018 1.00 63.32 H new ATOM 0 HE2 PHE A 16 4.009 -22.149 -7.322 1.00 0.23 H new ATOM 0 HZ PHE A 16 3.833 -20.013 -8.537 1.00 71.34 H new