USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 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+ 149:sc= -0.154 (180deg=-1.03) 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 0.549 2.496 -0.806 1.00 50.34 N ATOM 2 CA LYS A 1 1.020 1.118 -0.871 1.00 30.11 C ATOM 3 C LYS A 1 2.528 1.047 -0.652 1.00 51.43 C ATOM 4 O LYS A 1 3.226 0.282 -1.318 1.00 11.30 O ATOM 5 CB LYS A 1 0.660 0.497 -2.223 1.00 3.14 C ATOM 6 CG LYS A 1 1.067 1.350 -3.411 1.00 43.34 C ATOM 7 CD LYS A 1 1.976 0.587 -4.361 1.00 11.15 C ATOM 8 CE LYS A 1 2.564 1.501 -5.425 1.00 31.22 C ATOM 9 NZ LYS A 1 2.157 1.088 -6.797 1.00 11.24 N ATOM 0 H1 LYS A 1 -0.274 2.611 -1.431 1.00 50.34 H new ATOM 0 H2 LYS A 1 0.276 2.724 0.171 1.00 50.34 H new ATOM 0 H3 LYS A 1 1.308 3.137 -1.112 1.00 50.34 H new ATOM 0 HA LYS A 1 0.529 0.555 -0.077 1.00 30.11 H new ATOM 0 HB2 LYS A 1 1.140 -0.478 -2.305 1.00 3.14 H new ATOM 0 HB3 LYS A 1 -0.416 0.327 -2.260 1.00 3.14 H new ATOM 0 HG2 LYS A 1 0.176 1.680 -3.945 1.00 43.34 H new ATOM 0 HG3 LYS A 1 1.578 2.246 -3.059 1.00 43.34 H new ATOM 0 HD2 LYS A 1 2.782 0.118 -3.797 1.00 11.15 H new ATOM 0 HD3 LYS A 1 1.413 -0.215 -4.839 1.00 11.15 H new ATOM 0 HE2 LYS A 1 2.240 2.526 -5.243 1.00 31.22 H new ATOM 0 HE3 LYS A 1 3.651 1.492 -5.351 1.00 31.22 H new ATOM 0 HZ1 LYS A 1 2.578 1.735 -7.494 1.00 11.24 H new ATOM 0 HZ2 LYS A 1 2.488 0.119 -6.980 1.00 11.24 H new ATOM 0 HZ3 LYS A 1 1.121 1.121 -6.876 1.00 11.24 H new ATOM 23 N ARG A 2 3.024 1.849 0.285 1.00 74.12 N ATOM 24 CA ARG A 2 4.449 1.877 0.591 1.00 72.42 C ATOM 25 C ARG A 2 4.702 1.467 2.039 1.00 50.32 C ATOM 26 O ARG A 2 3.809 1.505 2.886 1.00 42.43 O ATOM 27 CB ARG A 2 5.019 3.273 0.337 1.00 5.11 C ATOM 28 CG ARG A 2 5.654 3.432 -1.035 1.00 30.21 C ATOM 29 CD ARG A 2 5.639 4.882 -1.491 1.00 54.24 C ATOM 30 NE ARG A 2 4.668 5.110 -2.559 1.00 64.20 N ATOM 31 CZ ARG A 2 4.355 6.314 -3.023 1.00 44.41 C ATOM 32 NH1 ARG A 2 4.933 7.395 -2.516 1.00 65.42 N ATOM 33 NH2 ARG A 2 3.463 6.440 -3.997 1.00 14.33 N ATOM 0 H ARG A 2 2.460 2.488 0.845 1.00 74.12 H new ATOM 0 HA ARG A 2 4.950 1.163 -0.063 1.00 72.42 H new ATOM 0 HB2 ARG A 2 4.221 4.007 0.446 1.00 5.11 H new ATOM 0 HB3 ARG A 2 5.764 3.496 1.101 1.00 5.11 H new ATOM 0 HG2 ARG A 2 6.681 3.069 -1.006 1.00 30.21 H new ATOM 0 HG3 ARG A 2 5.119 2.816 -1.758 1.00 30.21 H new ATOM 0 HD2 ARG A 2 5.404 5.526 -0.644 1.00 54.24 H new ATOM 0 HD3 ARG A 2 6.633 5.163 -1.839 1.00 54.24 H new ATOM 0 HE ARG A 2 4.205 4.300 -2.971 1.00 64.20 H new ATOM 0 HH11 ARG A 2 5.620 7.303 -1.768 1.00 65.42 H new ATOM 0 HH12 ARG A 2 4.691 8.319 -2.875 1.00 65.42 H new ATOM 0 HH21 ARG A 2 3.017 5.611 -4.390 1.00 14.33 H new ATOM 0 HH22 ARG A 2 3.223 7.366 -4.353 1.00 14.33 H new ATOM 47 N PRO A 3 5.948 1.065 2.331 1.00 11.51 N ATOM 48 CA PRO A 3 6.348 0.641 3.676 1.00 14.32 C ATOM 49 C PRO A 3 6.386 1.803 4.663 1.00 14.01 C ATOM 50 O PRO A 3 6.326 2.973 4.284 1.00 30.03 O ATOM 51 CB PRO A 3 7.753 0.072 3.466 1.00 40.34 C ATOM 52 CG PRO A 3 8.262 0.762 2.247 1.00 22.12 C ATOM 53 CD PRO A 3 7.062 0.995 1.371 1.00 23.13 C ATOM 0 HA PRO A 3 5.644 -0.073 4.104 1.00 14.32 H new ATOM 0 HB2 PRO A 3 8.392 0.267 4.327 1.00 40.34 H new ATOM 0 HB3 PRO A 3 7.726 -1.009 3.327 1.00 40.34 H new ATOM 0 HG2 PRO A 3 8.745 1.704 2.505 1.00 22.12 H new ATOM 0 HG3 PRO A 3 9.006 0.152 1.735 1.00 22.12 H new ATOM 0 HD2 PRO A 3 7.156 1.917 0.797 1.00 23.13 H new ATOM 0 HD3 PRO A 3 6.924 0.186 0.654 1.00 23.13 H new ATOM 61 N PRO A 4 6.488 1.476 5.960 1.00 73.11 N ATOM 62 CA PRO A 4 6.537 2.479 7.028 1.00 61.22 C ATOM 63 C PRO A 4 7.842 3.267 7.023 1.00 44.10 C ATOM 64 O PRO A 4 8.909 2.718 6.751 1.00 3.22 O ATOM 65 CB PRO A 4 6.422 1.643 8.305 1.00 51.00 C ATOM 66 CG PRO A 4 6.940 0.299 7.926 1.00 73.41 C ATOM 67 CD PRO A 4 6.563 0.102 6.483 1.00 24.44 C ATOM 0 HA PRO A 4 5.752 3.228 6.920 1.00 61.22 H new ATOM 0 HB2 PRO A 4 7.006 2.078 9.117 1.00 51.00 H new ATOM 0 HB3 PRO A 4 5.389 1.587 8.650 1.00 51.00 H new ATOM 0 HG2 PRO A 4 8.021 0.246 8.058 1.00 73.41 H new ATOM 0 HG3 PRO A 4 6.504 -0.479 8.553 1.00 73.41 H new ATOM 0 HD2 PRO A 4 7.307 -0.491 5.951 1.00 24.44 H new ATOM 0 HD3 PRO A 4 5.610 -0.418 6.384 1.00 24.44 H new ATOM 75 N GLY A 5 7.750 4.558 7.326 1.00 11.41 N ATOM 76 CA GLY A 5 8.931 5.401 7.351 1.00 23.11 C ATOM 77 C GLY A 5 9.031 6.295 6.131 1.00 4.44 C ATOM 78 O GLY A 5 9.705 7.326 6.162 1.00 74.12 O ATOM 0 H GLY A 5 6.878 5.035 7.555 1.00 11.41 H new ATOM 0 HA2 GLY A 5 8.914 6.018 8.249 1.00 23.11 H new ATOM 0 HA3 GLY A 5 9.820 4.774 7.412 1.00 23.11 H new ATOM 82 N PHE A 6 8.362 5.901 5.054 1.00 75.13 N ATOM 83 CA PHE A 6 8.380 6.673 3.817 1.00 41.12 C ATOM 84 C PHE A 6 7.576 7.961 3.968 1.00 44.33 C ATOM 85 O PHE A 6 6.541 7.985 4.633 1.00 51.31 O ATOM 86 CB PHE A 6 7.818 5.841 2.662 1.00 25.54 C ATOM 87 CG PHE A 6 8.367 6.231 1.320 1.00 60.43 C ATOM 88 CD1 PHE A 6 9.586 5.736 0.884 1.00 32.02 C ATOM 89 CD2 PHE A 6 7.664 7.092 0.493 1.00 0.32 C ATOM 90 CE1 PHE A 6 10.093 6.093 -0.351 1.00 63.41 C ATOM 91 CE2 PHE A 6 8.166 7.452 -0.743 1.00 42.11 C ATOM 92 CZ PHE A 6 9.383 6.953 -1.165 1.00 71.32 C ATOM 0 H PHE A 6 7.800 5.051 5.012 1.00 75.13 H new ATOM 0 HA PHE A 6 9.415 6.934 3.597 1.00 41.12 H new ATOM 0 HB2 PHE A 6 8.036 4.789 2.843 1.00 25.54 H new ATOM 0 HB3 PHE A 6 6.733 5.943 2.645 1.00 25.54 H new ATOM 0 HD1 PHE A 6 10.146 5.063 1.517 1.00 32.02 H new ATOM 0 HD2 PHE A 6 6.713 7.486 0.818 1.00 0.32 H new ATOM 0 HE1 PHE A 6 11.044 5.700 -0.679 1.00 63.41 H new ATOM 0 HE2 PHE A 6 7.607 8.123 -1.379 1.00 42.11 H new ATOM 0 HZ PHE A 6 9.778 7.235 -2.130 1.00 71.32 H new ATOM 102 N SER A 7 8.062 9.031 3.346 1.00 72.14 N ATOM 103 CA SER A 7 7.392 10.324 3.414 1.00 50.44 C ATOM 104 C SER A 7 6.718 10.657 2.086 1.00 14.43 C ATOM 105 O SER A 7 7.043 10.099 1.038 1.00 11.41 O ATOM 106 CB SER A 7 8.393 11.422 3.780 1.00 52.13 C ATOM 107 OG SER A 7 9.595 10.868 4.286 1.00 13.13 O ATOM 0 H SER A 7 8.917 9.028 2.790 1.00 72.14 H new ATOM 0 HA SER A 7 6.625 10.268 4.187 1.00 50.44 H new ATOM 0 HB2 SER A 7 8.610 12.028 2.901 1.00 52.13 H new ATOM 0 HB3 SER A 7 7.953 12.086 4.524 1.00 52.13 H new ATOM 0 HG SER A 7 10.219 11.590 4.511 1.00 13.13 H new ATOM 113 N PRO A 8 5.754 11.590 2.131 1.00 62.34 N ATOM 114 CA PRO A 8 5.013 12.020 0.941 1.00 63.50 C ATOM 115 C PRO A 8 5.880 12.821 -0.024 1.00 24.01 C ATOM 116 O PRO A 8 6.699 13.640 0.395 1.00 72.00 O ATOM 117 CB PRO A 8 3.899 12.899 1.515 1.00 25.42 C ATOM 118 CG PRO A 8 4.440 13.397 2.811 1.00 61.21 C ATOM 119 CD PRO A 8 5.315 12.296 3.345 1.00 15.43 C ATOM 0 HA PRO A 8 4.649 11.173 0.359 1.00 63.50 H new ATOM 0 HB2 PRO A 8 3.659 13.723 0.843 1.00 25.42 H new ATOM 0 HB3 PRO A 8 2.981 12.330 1.662 1.00 25.42 H new ATOM 0 HG2 PRO A 8 5.011 14.315 2.669 1.00 61.21 H new ATOM 0 HG3 PRO A 8 3.634 13.628 3.508 1.00 61.21 H new ATOM 0 HD2 PRO A 8 6.161 12.692 3.908 1.00 15.43 H new ATOM 0 HD3 PRO A 8 4.766 11.636 4.017 1.00 15.43 H new ATOM 127 N PHE A 9 5.696 12.580 -1.318 1.00 13.33 N ATOM 128 CA PHE A 9 6.462 13.280 -2.342 1.00 71.35 C ATOM 129 C PHE A 9 7.960 13.094 -2.123 1.00 5.13 C ATOM 130 O PHE A 9 8.646 12.480 -2.939 1.00 73.23 O ATOM 131 CB PHE A 9 6.115 14.770 -2.340 1.00 45.11 C ATOM 132 CG PHE A 9 5.894 15.336 -3.714 1.00 12.25 C ATOM 133 CD1 PHE A 9 6.804 16.222 -4.268 1.00 22.45 C ATOM 134 CD2 PHE A 9 4.775 14.983 -4.450 1.00 53.34 C ATOM 135 CE1 PHE A 9 6.604 16.744 -5.531 1.00 55.23 C ATOM 136 CE2 PHE A 9 4.569 15.502 -5.715 1.00 10.23 C ATOM 137 CZ PHE A 9 5.484 16.385 -6.255 1.00 73.44 C ATOM 0 H PHE A 9 5.023 11.905 -1.682 1.00 13.33 H new ATOM 0 HA PHE A 9 6.199 12.855 -3.311 1.00 71.35 H new ATOM 0 HB2 PHE A 9 5.216 14.925 -1.743 1.00 45.11 H new ATOM 0 HB3 PHE A 9 6.920 15.322 -1.854 1.00 45.11 H new ATOM 0 HD1 PHE A 9 7.680 16.508 -3.705 1.00 22.45 H new ATOM 0 HD2 PHE A 9 4.056 14.295 -4.031 1.00 53.34 H new ATOM 0 HE1 PHE A 9 7.322 17.432 -5.952 1.00 55.23 H new ATOM 0 HE2 PHE A 9 3.694 15.217 -6.280 1.00 10.23 H new ATOM 0 HZ PHE A 9 5.324 16.794 -7.242 1.00 73.44 H new TER 147 PHE A 9