USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ALA A 3 13.235 5.713 12.953 1.00 63.12 N ATOM 23 CA ALA A 3 12.617 4.523 12.381 1.00 10.14 C ATOM 24 C ALA A 3 12.806 4.479 10.869 1.00 61.31 C ATOM 25 O ALA A 3 12.646 3.430 10.245 1.00 10.13 O ATOM 26 CB ALA A 3 11.137 4.477 12.732 1.00 41.22 C ATOM 0 HA ALA A 3 13.108 3.648 12.807 1.00 10.14 H new ATOM 0 HB1 ALA A 3 10.688 3.583 12.299 1.00 41.22 H new ATOM 0 HB2 ALA A 3 11.021 4.453 13.815 1.00 41.22 H new ATOM 0 HB3 ALA A 3 10.641 5.362 12.334 1.00 41.22 H new ATOM 32 N GLU A 4 13.147 5.624 10.286 1.00 73.22 N ATOM 33 CA GLU A 4 13.356 5.714 8.845 1.00 14.25 C ATOM 34 C GLU A 4 14.817 5.455 8.490 1.00 10.34 C ATOM 35 O GLU A 4 15.136 5.085 7.361 1.00 0.00 O ATOM 36 CB GLU A 4 12.931 7.091 8.332 1.00 52.54 C ATOM 37 CG GLU A 4 14.049 8.120 8.353 1.00 53.34 C ATOM 38 CD GLU A 4 13.656 9.422 7.682 1.00 51.40 C ATOM 39 OE1 GLU A 4 12.737 9.400 6.837 1.00 74.12 O ATOM 40 OE2 GLU A 4 14.267 10.463 8.002 1.00 42.13 O ATOM 0 H GLU A 4 13.284 6.501 10.788 1.00 73.22 H new ATOM 0 HA GLU A 4 12.743 4.950 8.366 1.00 14.25 H new ATOM 0 HB2 GLU A 4 12.560 6.991 7.312 1.00 52.54 H new ATOM 0 HB3 GLU A 4 12.102 7.455 8.938 1.00 52.54 H new ATOM 0 HG2 GLU A 4 14.335 8.320 9.386 1.00 53.34 H new ATOM 0 HG3 GLU A 4 14.926 7.708 7.854 1.00 53.34 H new ATOM 47 N ALA A 5 15.700 5.654 9.463 1.00 23.43 N ATOM 48 CA ALA A 5 17.127 5.441 9.255 1.00 61.51 C ATOM 49 C ALA A 5 17.531 4.019 9.633 1.00 51.44 C ATOM 50 O ALA A 5 18.540 3.502 9.153 1.00 73.05 O ATOM 51 CB ALA A 5 17.934 6.451 10.056 1.00 2.21 C ATOM 0 H ALA A 5 15.452 5.962 10.403 1.00 23.43 H new ATOM 0 HA ALA A 5 17.339 5.582 8.195 1.00 61.51 H new ATOM 0 HB1 ALA A 5 18.998 6.280 9.891 1.00 2.21 H new ATOM 0 HB2 ALA A 5 17.675 7.460 9.736 1.00 2.21 H new ATOM 0 HB3 ALA A 5 17.709 6.338 11.116 1.00 2.21 H new ATOM 57 N TYR A 6 16.738 3.394 10.495 1.00 20.24 N ATOM 58 CA TYR A 6 17.015 2.033 10.940 1.00 40.10 C ATOM 59 C TYR A 6 16.447 1.013 9.958 1.00 63.21 C ATOM 60 O TYR A 6 17.191 0.348 9.237 1.00 51.31 O ATOM 61 CB TYR A 6 16.427 1.799 12.332 1.00 13.34 C ATOM 62 CG TYR A 6 16.074 0.355 12.606 1.00 73.20 C ATOM 63 CD1 TYR A 6 17.061 -0.579 12.895 1.00 21.12 C ATOM 64 CD2 TYR A 6 14.753 -0.077 12.574 1.00 4.53 C ATOM 65 CE1 TYR A 6 16.744 -1.900 13.145 1.00 34.21 C ATOM 66 CE2 TYR A 6 14.427 -1.395 12.824 1.00 35.24 C ATOM 67 CZ TYR A 6 15.425 -2.303 13.109 1.00 20.21 C ATOM 68 OH TYR A 6 15.104 -3.618 13.357 1.00 14.03 O ATOM 0 H TYR A 6 15.898 3.808 10.900 1.00 20.24 H new ATOM 0 HA TYR A 6 18.097 1.906 10.984 1.00 40.10 H new ATOM 0 HB2 TYR A 6 17.143 2.138 13.081 1.00 13.34 H new ATOM 0 HB3 TYR A 6 15.532 2.411 12.447 1.00 13.34 H new ATOM 0 HD1 TYR A 6 18.094 -0.267 12.925 1.00 21.12 H new ATOM 0 HD2 TYR A 6 13.968 0.631 12.350 1.00 4.53 H new ATOM 0 HE1 TYR A 6 17.524 -2.613 13.367 1.00 34.21 H new ATOM 0 HE2 TYR A 6 13.395 -1.713 12.797 1.00 35.24 H new ATOM 0 HH TYR A 6 14.133 -3.735 13.294 1.00 14.03 H new ATOM 78 N ALA A 7 15.124 0.896 9.936 1.00 73.50 N ATOM 79 CA ALA A 7 14.455 -0.041 9.041 1.00 15.24 C ATOM 80 C ALA A 7 15.054 0.014 7.641 1.00 43.35 C ATOM 81 O ALA A 7 15.305 -1.019 7.020 1.00 61.01 O ATOM 82 CB ALA A 7 12.962 0.252 8.991 1.00 44.52 C ATOM 0 H ALA A 7 14.494 1.438 10.527 1.00 73.50 H new ATOM 0 HA ALA A 7 14.604 -1.048 9.431 1.00 15.24 H new ATOM 0 HB1 ALA A 7 12.475 -0.455 8.319 1.00 44.52 H new ATOM 0 HB2 ALA A 7 12.538 0.154 9.990 1.00 44.52 H new ATOM 0 HB3 ALA A 7 12.802 1.267 8.627 1.00 44.52 H new ATOM 88 N LYS A 8 15.282 1.227 7.147 1.00 72.33 N ATOM 89 CA LYS A 8 15.853 1.418 5.819 1.00 72.33 C ATOM 90 C LYS A 8 16.850 0.311 5.491 1.00 74.33 C ATOM 91 O LYS A 8 16.709 -0.386 4.485 1.00 2.14 O ATOM 92 CB LYS A 8 16.541 2.782 5.728 1.00 21.54 C ATOM 93 CG LYS A 8 15.856 3.747 4.776 1.00 24.41 C ATOM 94 CD LYS A 8 16.146 3.399 3.326 1.00 61.43 C ATOM 95 CE LYS A 8 14.916 3.586 2.451 1.00 31.41 C ATOM 96 NZ LYS A 8 15.199 3.277 1.022 1.00 1.20 N ATOM 0 H LYS A 8 15.080 2.093 7.647 1.00 72.33 H new ATOM 0 HA LYS A 8 15.041 1.379 5.093 1.00 72.33 H new ATOM 0 HB2 LYS A 8 16.576 3.229 6.722 1.00 21.54 H new ATOM 0 HB3 LYS A 8 17.573 2.638 5.406 1.00 21.54 H new ATOM 0 HG2 LYS A 8 14.780 3.727 4.948 1.00 24.41 H new ATOM 0 HG3 LYS A 8 16.193 4.763 4.982 1.00 24.41 H new ATOM 0 HD2 LYS A 8 16.956 4.027 2.955 1.00 61.43 H new ATOM 0 HD3 LYS A 8 16.487 2.366 3.260 1.00 61.43 H new ATOM 0 HE2 LYS A 8 14.114 2.941 2.810 1.00 31.41 H new ATOM 0 HE3 LYS A 8 14.562 4.613 2.537 1.00 31.41 H new ATOM 0 HZ1 LYS A 8 14.336 3.417 0.459 1.00 1.20 H new ATOM 0 HZ2 LYS A 8 15.947 3.909 0.672 1.00 1.20 H new ATOM 0 HZ3 LYS A 8 15.512 2.289 0.936 1.00 1.20 H new ATOM 110 N ARG A 9 17.855 0.153 6.346 1.00 52.44 N ATOM 111 CA ARG A 9 18.874 -0.869 6.146 1.00 25.42 C ATOM 112 C ARG A 9 18.275 -2.267 6.274 1.00 40.24 C ATOM 113 O ARG A 9 18.220 -3.020 5.301 1.00 33.01 O ATOM 114 CB ARG A 9 20.008 -0.695 7.159 1.00 15.51 C ATOM 115 CG ARG A 9 20.989 0.406 6.791 1.00 11.31 C ATOM 116 CD ARG A 9 22.129 -0.126 5.938 1.00 61.35 C ATOM 117 NE ARG A 9 23.238 -0.617 6.751 1.00 65.34 N ATOM 118 CZ ARG A 9 24.051 0.175 7.441 1.00 14.32 C ATOM 119 NH1 ARG A 9 23.878 1.490 7.418 1.00 72.45 N ATOM 120 NH2 ARG A 9 25.038 -0.347 8.158 1.00 52.31 N ATOM 0 H ARG A 9 17.985 0.720 7.184 1.00 52.44 H new ATOM 0 HA ARG A 9 19.274 -0.754 5.139 1.00 25.42 H new ATOM 0 HB2 ARG A 9 19.580 -0.476 8.137 1.00 15.51 H new ATOM 0 HB3 ARG A 9 20.549 -1.637 7.251 1.00 15.51 H new ATOM 0 HG2 ARG A 9 20.466 1.195 6.250 1.00 11.31 H new ATOM 0 HG3 ARG A 9 21.391 0.855 7.699 1.00 11.31 H new ATOM 0 HD2 ARG A 9 21.761 -0.932 5.303 1.00 61.35 H new ATOM 0 HD3 ARG A 9 22.486 0.664 5.277 1.00 61.35 H new ATOM 0 HE ARG A 9 23.397 -1.624 6.791 1.00 65.34 H new ATOM 0 HH11 ARG A 9 23.119 1.895 6.870 1.00 72.45 H new ATOM 0 HH12 ARG A 9 24.504 2.096 7.949 1.00 72.45 H new ATOM 0 HH21 ARG A 9 25.173 -1.358 8.180 1.00 52.31 H new ATOM 0 HH22 ARG A 9 25.661 0.263 8.687 1.00 52.31 H new ATOM 134 N ILE A 10 17.828 -2.606 7.478 1.00 5.33 N ATOM 135 CA ILE A 10 17.233 -3.912 7.732 1.00 0.31 C ATOM 136 C ILE A 10 16.458 -4.408 6.517 1.00 55.15 C ATOM 137 O ILE A 10 16.877 -5.348 5.841 1.00 14.45 O ATOM 138 CB ILE A 10 16.289 -3.873 8.948 1.00 22.35 C ATOM 139 CG1 ILE A 10 16.813 -2.890 9.997 1.00 23.34 C ATOM 140 CG2 ILE A 10 16.139 -5.264 9.546 1.00 31.15 C ATOM 141 CD1 ILE A 10 18.285 -3.059 10.301 1.00 5.12 C ATOM 0 H ILE A 10 17.867 -1.994 8.293 1.00 5.33 H new ATOM 0 HA ILE A 10 18.054 -4.598 7.941 1.00 0.31 H new ATOM 0 HB ILE A 10 15.308 -3.533 8.617 1.00 22.35 H new ATOM 0 HG12 ILE A 10 16.637 -1.872 9.649 1.00 23.34 H new ATOM 0 HG13 ILE A 10 16.243 -3.016 10.918 1.00 23.34 H new ATOM 0 HG21 ILE A 10 15.469 -5.221 10.405 1.00 31.15 H new ATOM 0 HG22 ILE A 10 15.726 -5.939 8.797 1.00 31.15 H new ATOM 0 HG23 ILE A 10 17.115 -5.630 9.865 1.00 31.15 H new ATOM 0 HD11 ILE A 10 18.587 -2.330 11.052 1.00 5.12 H new ATOM 0 HD12 ILE A 10 18.465 -4.065 10.679 1.00 5.12 H new ATOM 0 HD13 ILE A 10 18.865 -2.904 9.391 1.00 5.12 H new ATOM 153 N ALA A 11 15.325 -3.769 6.243 1.00 41.45 N ATOM 154 CA ALA A 11 14.493 -4.142 5.106 1.00 74.22 C ATOM 155 C ALA A 11 15.346 -4.598 3.927 1.00 53.01 C ATOM 156 O ALA A 11 15.074 -5.631 3.316 1.00 25.22 O ATOM 157 CB ALA A 11 13.604 -2.977 4.697 1.00 35.12 C ATOM 0 H ALA A 11 14.963 -2.990 6.793 1.00 41.45 H new ATOM 0 HA ALA A 11 13.862 -4.978 5.409 1.00 74.22 H new ATOM 0 HB1 ALA A 11 12.988 -3.270 3.847 1.00 35.12 H new ATOM 0 HB2 ALA A 11 12.961 -2.699 5.532 1.00 35.12 H new ATOM 0 HB3 ALA A 11 14.225 -2.126 4.419 1.00 35.12 H new ATOM 163 N GLU A 12 16.377 -3.820 3.613 1.00 52.14 N ATOM 164 CA GLU A 12 17.268 -4.144 2.505 1.00 21.40 C ATOM 165 C GLU A 12 17.985 -5.468 2.753 1.00 32.55 C ATOM 166 O GLU A 12 17.809 -6.431 2.007 1.00 21.13 O ATOM 167 CB GLU A 12 18.293 -3.027 2.302 1.00 5.02 C ATOM 168 CG GLU A 12 17.987 -2.128 1.117 1.00 41.45 C ATOM 169 CD GLU A 12 19.239 -1.557 0.478 1.00 33.40 C ATOM 170 OE1 GLU A 12 19.946 -2.315 -0.218 1.00 45.05 O ATOM 171 OE2 GLU A 12 19.511 -0.355 0.675 1.00 53.33 O ATOM 0 H GLU A 12 16.616 -2.962 4.110 1.00 52.14 H new ATOM 0 HA GLU A 12 16.664 -4.241 1.603 1.00 21.40 H new ATOM 0 HB2 GLU A 12 18.339 -2.419 3.206 1.00 5.02 H new ATOM 0 HB3 GLU A 12 19.279 -3.471 2.165 1.00 5.02 H new ATOM 0 HG2 GLU A 12 17.429 -2.694 0.371 1.00 41.45 H new ATOM 0 HG3 GLU A 12 17.345 -1.310 1.443 1.00 41.45 H new ATOM 178 N ALA A 13 18.794 -5.508 3.807 1.00 12.02 N ATOM 179 CA ALA A 13 19.536 -6.713 4.156 1.00 62.05 C ATOM 180 C ALA A 13 18.608 -7.919 4.260 1.00 42.41 C ATOM 181 O ALA A 13 19.057 -9.064 4.227 1.00 4.23 O ATOM 182 CB ALA A 13 20.289 -6.510 5.462 1.00 45.32 C ATOM 0 H ALA A 13 18.952 -4.719 4.434 1.00 12.02 H new ATOM 0 HA ALA A 13 20.256 -6.909 3.361 1.00 62.05 H new ATOM 0 HB1 ALA A 13 20.839 -7.418 5.710 1.00 45.32 H new ATOM 0 HB2 ALA A 13 20.988 -5.681 5.354 1.00 45.32 H new ATOM 0 HB3 ALA A 13 19.581 -6.285 6.259 1.00 45.32 H new ATOM 188 N MET A 14 17.312 -7.653 4.386 1.00 2.22 N ATOM 189 CA MET A 14 16.321 -8.717 4.495 1.00 63.11 C ATOM 190 C MET A 14 15.849 -9.164 3.115 1.00 44.42 C ATOM 191 O MET A 14 14.806 -9.802 2.982 1.00 31.31 O ATOM 192 CB MET A 14 15.127 -8.248 5.328 1.00 11.00 C ATOM 193 CG MET A 14 15.483 -7.917 6.768 1.00 21.13 C ATOM 194 SD MET A 14 14.417 -8.755 7.957 1.00 3.53 S ATOM 195 CE MET A 14 15.025 -10.435 7.832 1.00 52.22 C ATOM 0 H MET A 14 16.924 -6.710 4.415 1.00 2.22 H new ATOM 0 HA MET A 14 16.790 -9.566 4.992 1.00 63.11 H new ATOM 0 HB2 MET A 14 14.691 -7.366 4.858 1.00 11.00 H new ATOM 0 HB3 MET A 14 14.362 -9.024 5.321 1.00 11.00 H new ATOM 0 HG2 MET A 14 16.520 -8.196 6.955 1.00 21.13 H new ATOM 0 HG3 MET A 14 15.411 -6.840 6.918 1.00 21.13 H new ATOM 0 HE1 MET A 14 14.463 -11.077 8.510 1.00 52.22 H new ATOM 0 HE2 MET A 14 14.902 -10.791 6.809 1.00 52.22 H new ATOM 0 HE3 MET A 14 16.081 -10.461 8.100 1.00 52.22 H new