USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.387 2.392 -3.801 1.00 12.24 N ATOM 2 CA LYS A 1 1.796 1.634 -2.624 1.00 54.11 C ATOM 3 C LYS A 1 3.238 1.954 -2.245 1.00 12.45 C ATOM 4 O LYS A 1 4.172 1.601 -2.965 1.00 0.55 O ATOM 5 CB LYS A 1 1.646 0.133 -2.882 1.00 43.00 C ATOM 6 CG LYS A 1 0.445 -0.487 -2.189 1.00 2.30 C ATOM 7 CD LYS A 1 0.691 -0.665 -0.700 1.00 61.12 C ATOM 8 CE LYS A 1 -0.090 -1.846 -0.144 1.00 0.43 C ATOM 9 NZ LYS A 1 0.336 -2.189 1.241 1.00 33.13 N ATOM 0 H1 LYS A 1 0.402 2.158 -4.040 1.00 12.24 H new ATOM 0 H2 LYS A 1 1.462 3.410 -3.602 1.00 12.24 H new ATOM 0 H3 LYS A 1 2.005 2.150 -4.602 1.00 12.24 H new ATOM 0 HA LYS A 1 1.149 1.921 -1.795 1.00 54.11 H new ATOM 0 HB2 LYS A 1 1.562 -0.036 -3.956 1.00 43.00 H new ATOM 0 HB3 LYS A 1 2.550 -0.376 -2.549 1.00 43.00 H new ATOM 0 HG2 LYS A 1 -0.430 0.145 -2.341 1.00 2.30 H new ATOM 0 HG3 LYS A 1 0.223 -1.454 -2.640 1.00 2.30 H new ATOM 0 HD2 LYS A 1 1.756 -0.815 -0.521 1.00 61.12 H new ATOM 0 HD3 LYS A 1 0.404 0.244 -0.171 1.00 61.12 H new ATOM 0 HE2 LYS A 1 -1.155 -1.612 -0.149 1.00 0.43 H new ATOM 0 HE3 LYS A 1 0.050 -2.711 -0.792 1.00 0.43 H new ATOM 0 HZ1 LYS A 1 -0.219 -2.998 1.585 1.00 33.13 H new ATOM 0 HZ2 LYS A 1 1.346 -2.437 1.242 1.00 33.13 H new ATOM 0 HZ3 LYS A 1 0.179 -1.372 1.865 1.00 33.13 H new ATOM 23 N ARG A 2 3.412 2.623 -1.109 1.00 54.44 N ATOM 24 CA ARG A 2 4.740 2.990 -0.635 1.00 2.54 C ATOM 25 C ARG A 2 5.005 2.404 0.749 1.00 74.51 C ATOM 26 O ARG A 2 4.085 2.030 1.478 1.00 43.51 O ATOM 27 CB ARG A 2 4.887 4.513 -0.591 1.00 60.41 C ATOM 28 CG ARG A 2 5.511 5.100 -1.846 1.00 44.31 C ATOM 29 CD ARG A 2 4.452 5.619 -2.805 1.00 55.41 C ATOM 30 NE ARG A 2 5.035 6.118 -4.048 1.00 33.41 N ATOM 31 CZ ARG A 2 5.512 5.328 -5.004 1.00 53.51 C ATOM 32 NH1 ARG A 2 5.474 4.011 -4.861 1.00 23.12 N ATOM 33 NH2 ARG A 2 6.027 5.857 -6.107 1.00 11.13 N ATOM 0 H ARG A 2 2.650 2.921 -0.501 1.00 54.44 H new ATOM 0 HA ARG A 2 5.472 2.580 -1.331 1.00 2.54 H new ATOM 0 HB2 ARG A 2 3.905 4.960 -0.440 1.00 60.41 H new ATOM 0 HB3 ARG A 2 5.497 4.786 0.270 1.00 60.41 H new ATOM 0 HG2 ARG A 2 6.185 5.912 -1.573 1.00 44.31 H new ATOM 0 HG3 ARG A 2 6.113 4.340 -2.344 1.00 44.31 H new ATOM 0 HD2 ARG A 2 3.745 4.820 -3.031 1.00 55.41 H new ATOM 0 HD3 ARG A 2 3.887 6.417 -2.324 1.00 55.41 H new ATOM 0 HE ARG A 2 5.078 7.127 -4.190 1.00 33.41 H new ATOM 0 HH11 ARG A 2 5.078 3.601 -4.015 1.00 23.12 H new ATOM 0 HH12 ARG A 2 5.841 3.407 -5.597 1.00 23.12 H new ATOM 0 HH21 ARG A 2 6.057 6.870 -6.221 1.00 11.13 H new ATOM 0 HH22 ARG A 2 6.393 5.250 -6.841 1.00 11.13 H new ATOM 47 N PRO A 3 6.291 2.319 1.120 1.00 33.31 N ATOM 48 CA PRO A 3 6.706 1.778 2.418 1.00 40.12 C ATOM 49 C PRO A 3 6.331 2.697 3.575 1.00 32.15 C ATOM 50 O PRO A 3 5.953 3.853 3.385 1.00 53.04 O ATOM 51 CB PRO A 3 8.228 1.675 2.289 1.00 52.15 C ATOM 52 CG PRO A 3 8.591 2.696 1.266 1.00 21.11 C ATOM 53 CD PRO A 3 7.438 2.744 0.302 1.00 44.44 C ATOM 0 HA PRO A 3 6.218 0.829 2.639 1.00 40.12 H new ATOM 0 HB2 PRO A 3 8.720 1.875 3.241 1.00 52.15 H new ATOM 0 HB3 PRO A 3 8.532 0.676 1.977 1.00 52.15 H new ATOM 0 HG2 PRO A 3 8.755 3.670 1.727 1.00 21.11 H new ATOM 0 HG3 PRO A 3 9.515 2.426 0.756 1.00 21.11 H new ATOM 0 HD2 PRO A 3 7.294 3.746 -0.102 1.00 44.44 H new ATOM 0 HD3 PRO A 3 7.595 2.078 -0.546 1.00 44.44 H new ATOM 61 N PRO A 4 6.437 2.174 4.806 1.00 60.41 N ATOM 62 CA PRO A 4 6.114 2.931 6.019 1.00 62.22 C ATOM 63 C PRO A 4 7.124 4.039 6.297 1.00 63.15 C ATOM 64 O PRO A 4 8.332 3.807 6.289 1.00 24.14 O ATOM 65 CB PRO A 4 6.166 1.871 7.123 1.00 54.55 C ATOM 66 CG PRO A 4 7.083 0.822 6.598 1.00 62.23 C ATOM 67 CD PRO A 4 6.881 0.802 5.108 1.00 41.43 C ATOM 0 HA PRO A 4 5.152 3.437 5.940 1.00 62.22 H new ATOM 0 HB2 PRO A 4 6.538 2.291 8.057 1.00 54.55 H new ATOM 0 HB3 PRO A 4 5.176 1.464 7.328 1.00 54.55 H new ATOM 0 HG2 PRO A 4 8.119 1.049 6.848 1.00 62.23 H new ATOM 0 HG3 PRO A 4 6.855 -0.150 7.036 1.00 62.23 H new ATOM 0 HD2 PRO A 4 7.802 0.552 4.581 1.00 41.43 H new ATOM 0 HD3 PRO A 4 6.135 0.064 4.813 1.00 41.43 H new ATOM 75 N GLY A 5 6.621 5.245 6.542 1.00 73.14 N ATOM 76 CA GLY A 5 7.493 6.371 6.819 1.00 64.24 C ATOM 77 C GLY A 5 7.673 7.275 5.615 1.00 23.22 C ATOM 78 O GLY A 5 8.061 8.435 5.754 1.00 52.23 O ATOM 0 H GLY A 5 5.624 5.462 6.554 1.00 73.14 H new ATOM 0 HA2 GLY A 5 7.082 6.950 7.646 1.00 64.24 H new ATOM 0 HA3 GLY A 5 8.467 6.002 7.141 1.00 64.24 H new ATOM 82 N PHE A 6 7.393 6.743 4.430 1.00 20.42 N ATOM 83 CA PHE A 6 7.529 7.509 3.197 1.00 73.52 C ATOM 84 C PHE A 6 6.272 8.330 2.926 1.00 52.31 C ATOM 85 O PHE A 6 5.153 7.834 3.056 1.00 12.33 O ATOM 86 CB PHE A 6 7.804 6.573 2.018 1.00 72.30 C ATOM 87 CG PHE A 6 9.207 6.669 1.491 1.00 51.02 C ATOM 88 CD1 PHE A 6 10.289 6.657 2.356 1.00 33.15 C ATOM 89 CD2 PHE A 6 9.444 6.772 0.130 1.00 40.34 C ATOM 90 CE1 PHE A 6 11.581 6.745 1.875 1.00 62.03 C ATOM 91 CE2 PHE A 6 10.734 6.860 -0.358 1.00 42.20 C ATOM 92 CZ PHE A 6 11.804 6.848 0.516 1.00 61.24 C ATOM 0 H PHE A 6 7.071 5.784 4.298 1.00 20.42 H new ATOM 0 HA PHE A 6 8.370 8.192 3.314 1.00 73.52 H new ATOM 0 HB2 PHE A 6 7.610 5.546 2.327 1.00 72.30 H new ATOM 0 HB3 PHE A 6 7.106 6.801 1.213 1.00 72.30 H new ATOM 0 HD1 PHE A 6 10.120 6.578 3.420 1.00 33.15 H new ATOM 0 HD2 PHE A 6 8.611 6.784 -0.558 1.00 40.34 H new ATOM 0 HE1 PHE A 6 12.415 6.733 2.561 1.00 62.03 H new ATOM 0 HE2 PHE A 6 10.906 6.938 -1.421 1.00 42.20 H new ATOM 0 HZ PHE A 6 12.813 6.919 0.137 1.00 61.24 H new ATOM 102 N SER A 7 6.466 9.590 2.548 1.00 34.05 N ATOM 103 CA SER A 7 5.349 10.483 2.263 1.00 34.12 C ATOM 104 C SER A 7 5.489 11.103 0.876 1.00 22.22 C ATOM 105 O SER A 7 6.572 11.137 0.290 1.00 15.34 O ATOM 106 CB SER A 7 5.266 11.585 3.321 1.00 44.21 C ATOM 107 OG SER A 7 6.431 11.606 4.128 1.00 62.14 O ATOM 0 H SER A 7 7.386 10.015 2.432 1.00 34.05 H new ATOM 0 HA SER A 7 4.431 9.896 2.288 1.00 34.12 H new ATOM 0 HB2 SER A 7 5.140 12.552 2.834 1.00 44.21 H new ATOM 0 HB3 SER A 7 4.388 11.426 3.948 1.00 44.21 H new ATOM 0 HG SER A 7 6.354 12.320 4.795 1.00 62.14 H new ATOM 113 N PRO A 8 4.368 11.605 0.337 1.00 23.11 N ATOM 114 CA PRO A 8 4.339 12.233 -0.987 1.00 4.41 C ATOM 115 C PRO A 8 5.067 13.573 -1.008 1.00 52.45 C ATOM 116 O PRO A 8 5.172 14.250 0.015 1.00 45.35 O ATOM 117 CB PRO A 8 2.845 12.432 -1.253 1.00 20.23 C ATOM 118 CG PRO A 8 2.226 12.505 0.100 1.00 31.33 C ATOM 119 CD PRO A 8 3.043 11.598 0.979 1.00 50.21 C ATOM 0 HA PRO A 8 4.842 11.624 -1.738 1.00 4.41 H new ATOM 0 HB2 PRO A 8 2.662 13.344 -1.822 1.00 20.23 H new ATOM 0 HB3 PRO A 8 2.433 11.606 -1.833 1.00 20.23 H new ATOM 0 HG2 PRO A 8 2.235 13.527 0.479 1.00 31.33 H new ATOM 0 HG3 PRO A 8 1.184 12.185 0.070 1.00 31.33 H new ATOM 0 HD2 PRO A 8 3.091 11.967 2.003 1.00 50.21 H new ATOM 0 HD3 PRO A 8 2.622 10.593 1.021 1.00 50.21 H new ATOM 127 N PHE A 9 5.567 13.951 -2.180 1.00 54.34 N ATOM 128 CA PHE A 9 6.285 15.211 -2.335 1.00 12.02 C ATOM 129 C PHE A 9 5.637 16.078 -3.411 1.00 25.12 C ATOM 130 O PHE A 9 5.955 17.259 -3.544 1.00 0.13 O ATOM 131 CB PHE A 9 7.750 14.947 -2.689 1.00 53.24 C ATOM 132 CG PHE A 9 8.578 14.496 -1.520 1.00 74.34 C ATOM 133 CD1 PHE A 9 9.381 13.371 -1.617 1.00 2.24 C ATOM 134 CD2 PHE A 9 8.552 15.196 -0.325 1.00 33.31 C ATOM 135 CE1 PHE A 9 10.145 12.953 -0.543 1.00 14.22 C ATOM 136 CE2 PHE A 9 9.313 14.783 0.752 1.00 22.10 C ATOM 137 CZ PHE A 9 10.110 13.660 0.643 1.00 34.44 C ATOM 0 H PHE A 9 5.488 13.403 -3.036 1.00 54.34 H new ATOM 0 HA PHE A 9 6.239 15.746 -1.387 1.00 12.02 H new ATOM 0 HB2 PHE A 9 7.795 14.188 -3.470 1.00 53.24 H new ATOM 0 HB3 PHE A 9 8.185 15.857 -3.103 1.00 53.24 H new ATOM 0 HD1 PHE A 9 9.410 12.814 -2.542 1.00 2.24 H new ATOM 0 HD2 PHE A 9 7.930 16.074 -0.234 1.00 33.31 H new ATOM 0 HE1 PHE A 9 10.768 12.075 -0.631 1.00 14.22 H new ATOM 0 HE2 PHE A 9 9.285 15.338 1.678 1.00 22.10 H new ATOM 0 HZ PHE A 9 10.705 13.335 1.484 1.00 34.44 H new TER 147 PHE A 9