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+ -174:sc= 0 (180deg=-0.0211) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0555 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.496 3.383 -3.227 1.00 64.14 N ATOM 2 CA LYS A 1 1.883 2.273 -2.364 1.00 54.21 C ATOM 3 C LYS A 1 3.356 2.370 -1.980 1.00 34.30 C ATOM 4 O LYS A 1 4.233 1.966 -2.743 1.00 24.21 O ATOM 5 CB LYS A 1 1.613 0.939 -3.063 1.00 63.40 C ATOM 6 CG LYS A 1 0.141 0.678 -3.331 1.00 10.53 C ATOM 7 CD LYS A 1 -0.105 -0.765 -3.737 1.00 14.14 C ATOM 8 CE LYS A 1 -1.511 -1.216 -3.368 1.00 5.53 C ATOM 9 NZ LYS A 1 -2.296 -1.619 -4.567 1.00 14.24 N ATOM 0 H1 LYS A 1 0.470 3.353 -3.392 1.00 64.14 H new ATOM 0 H2 LYS A 1 1.747 4.282 -2.769 1.00 64.14 H new ATOM 0 H3 LYS A 1 1.995 3.306 -4.136 1.00 64.14 H new ATOM 0 HA LYS A 1 1.285 2.327 -1.454 1.00 54.21 H new ATOM 0 HB2 LYS A 1 2.155 0.918 -4.009 1.00 63.40 H new ATOM 0 HB3 LYS A 1 2.011 0.130 -2.450 1.00 63.40 H new ATOM 0 HG2 LYS A 1 -0.439 0.909 -2.438 1.00 10.53 H new ATOM 0 HG3 LYS A 1 -0.210 1.344 -4.120 1.00 10.53 H new ATOM 0 HD2 LYS A 1 0.042 -0.872 -4.812 1.00 14.14 H new ATOM 0 HD3 LYS A 1 0.625 -1.411 -3.249 1.00 14.14 H new ATOM 0 HE2 LYS A 1 -1.453 -2.054 -2.673 1.00 5.53 H new ATOM 0 HE3 LYS A 1 -2.028 -0.408 -2.850 1.00 5.53 H new ATOM 0 HZ1 LYS A 1 -3.248 -1.920 -4.274 1.00 14.24 H new ATOM 0 HZ2 LYS A 1 -2.373 -0.812 -5.219 1.00 14.24 H new ATOM 0 HZ3 LYS A 1 -1.817 -2.407 -5.047 1.00 14.24 H new ATOM 23 N ARG A 2 3.619 2.906 -0.793 1.00 20.12 N ATOM 24 CA ARG A 2 4.986 3.055 -0.308 1.00 71.20 C ATOM 25 C ARG A 2 5.162 2.364 1.041 1.00 4.42 C ATOM 26 O ARG A 2 4.199 2.088 1.756 1.00 55.13 O ATOM 27 CB ARG A 2 5.348 4.536 -0.186 1.00 51.12 C ATOM 28 CG ARG A 2 6.219 5.046 -1.323 1.00 33.21 C ATOM 29 CD ARG A 2 5.853 6.471 -1.709 1.00 25.43 C ATOM 30 NE ARG A 2 6.801 7.039 -2.664 1.00 0.13 N ATOM 31 CZ ARG A 2 6.916 8.342 -2.898 1.00 24.43 C ATOM 32 NH1 ARG A 2 6.148 9.206 -2.249 1.00 71.32 N ATOM 33 NH2 ARG A 2 7.802 8.782 -3.782 1.00 4.01 N ATOM 0 H ARG A 2 2.904 3.244 -0.149 1.00 20.12 H new ATOM 0 HA ARG A 2 5.654 2.583 -1.028 1.00 71.20 H new ATOM 0 HB2 ARG A 2 4.431 5.124 -0.151 1.00 51.12 H new ATOM 0 HB3 ARG A 2 5.867 4.698 0.759 1.00 51.12 H new ATOM 0 HG2 ARG A 2 7.267 5.006 -1.026 1.00 33.21 H new ATOM 0 HG3 ARG A 2 6.108 4.393 -2.189 1.00 33.21 H new ATOM 0 HD2 ARG A 2 4.852 6.484 -2.140 1.00 25.43 H new ATOM 0 HD3 ARG A 2 5.823 7.093 -0.814 1.00 25.43 H new ATOM 0 HE ARG A 2 7.408 6.401 -3.179 1.00 0.13 H new ATOM 0 HH11 ARG A 2 5.467 8.871 -1.568 1.00 71.32 H new ATOM 0 HH12 ARG A 2 6.239 10.206 -2.431 1.00 71.32 H new ATOM 0 HH21 ARG A 2 8.395 8.120 -4.282 1.00 4.01 H new ATOM 0 HH22 ARG A 2 7.890 9.782 -3.961 1.00 4.01 H new ATOM 47 N PRO A 3 6.423 2.078 1.399 1.00 31.03 N ATOM 48 CA PRO A 3 6.756 1.416 2.664 1.00 14.44 C ATOM 49 C PRO A 3 6.514 2.317 3.871 1.00 53.12 C ATOM 50 O PRO A 3 6.304 3.524 3.743 1.00 64.41 O ATOM 51 CB PRO A 3 8.247 1.105 2.520 1.00 23.22 C ATOM 52 CG PRO A 3 8.753 2.116 1.550 1.00 24.21 C ATOM 53 CD PRO A 3 7.620 2.379 0.597 1.00 65.51 C ATOM 0 HA PRO A 3 6.138 0.535 2.838 1.00 14.44 H new ATOM 0 HB2 PRO A 3 8.762 1.183 3.478 1.00 23.22 H new ATOM 0 HB3 PRO A 3 8.406 0.091 2.154 1.00 23.22 H new ATOM 0 HG2 PRO A 3 9.053 3.031 2.061 1.00 24.21 H new ATOM 0 HG3 PRO A 3 9.630 1.744 1.020 1.00 24.21 H new ATOM 0 HD2 PRO A 3 7.620 3.411 0.248 1.00 65.51 H new ATOM 0 HD3 PRO A 3 7.682 1.743 -0.286 1.00 65.51 H new ATOM 61 N PRO A 4 6.543 1.720 5.071 1.00 10.05 N ATOM 62 CA PRO A 4 6.330 2.451 6.324 1.00 31.33 C ATOM 63 C PRO A 4 7.487 3.388 6.653 1.00 62.40 C ATOM 64 O PRO A 4 8.647 3.072 6.393 1.00 24.20 O ATOM 65 CB PRO A 4 6.229 1.338 7.371 1.00 53.31 C ATOM 66 CG PRO A 4 6.988 0.198 6.786 1.00 21.21 C ATOM 67 CD PRO A 4 6.787 0.286 5.299 1.00 71.35 C ATOM 0 HA PRO A 4 5.450 3.092 6.277 1.00 31.33 H new ATOM 0 HB2 PRO A 4 6.656 1.651 8.324 1.00 53.31 H new ATOM 0 HB3 PRO A 4 5.191 1.066 7.561 1.00 53.31 H new ATOM 0 HG2 PRO A 4 8.046 0.262 7.041 1.00 21.21 H new ATOM 0 HG3 PRO A 4 6.623 -0.753 7.173 1.00 21.21 H new ATOM 0 HD2 PRO A 4 7.664 -0.064 4.754 1.00 71.35 H new ATOM 0 HD3 PRO A 4 5.944 -0.322 4.971 1.00 71.35 H new ATOM 75 N GLY A 5 7.163 4.542 7.227 1.00 2.50 N ATOM 76 CA GLY A 5 8.187 5.507 7.582 1.00 4.41 C ATOM 77 C GLY A 5 8.402 6.549 6.502 1.00 61.11 C ATOM 78 O GLY A 5 8.925 7.631 6.768 1.00 4.21 O ATOM 0 H GLY A 5 6.210 4.826 7.453 1.00 2.50 H new ATOM 0 HA2 GLY A 5 7.907 6.004 8.511 1.00 4.41 H new ATOM 0 HA3 GLY A 5 9.125 4.984 7.770 1.00 4.41 H new ATOM 82 N PHE A 6 7.999 6.222 5.279 1.00 51.24 N ATOM 83 CA PHE A 6 8.152 7.137 4.153 1.00 25.22 C ATOM 84 C PHE A 6 7.019 8.158 4.123 1.00 32.34 C ATOM 85 O PHE A 6 5.856 7.816 4.338 1.00 11.34 O ATOM 86 CB PHE A 6 8.187 6.358 2.837 1.00 62.13 C ATOM 87 CG PHE A 6 9.576 6.012 2.381 1.00 20.13 C ATOM 88 CD1 PHE A 6 9.985 6.291 1.087 1.00 33.21 C ATOM 89 CD2 PHE A 6 10.473 5.407 3.247 1.00 12.24 C ATOM 90 CE1 PHE A 6 11.262 5.974 0.665 1.00 42.01 C ATOM 91 CE2 PHE A 6 11.752 5.089 2.831 1.00 35.40 C ATOM 92 CZ PHE A 6 12.146 5.371 1.538 1.00 44.21 C ATOM 0 H PHE A 6 7.564 5.330 5.042 1.00 51.24 H new ATOM 0 HA PHE A 6 9.094 7.671 4.277 1.00 25.22 H new ATOM 0 HB2 PHE A 6 7.612 5.439 2.953 1.00 62.13 H new ATOM 0 HB3 PHE A 6 7.695 6.947 2.063 1.00 62.13 H new ATOM 0 HD1 PHE A 6 9.298 6.762 0.400 1.00 33.21 H new ATOM 0 HD2 PHE A 6 10.169 5.181 4.259 1.00 12.24 H new ATOM 0 HE1 PHE A 6 11.568 6.198 -0.346 1.00 42.01 H new ATOM 0 HE2 PHE A 6 12.443 4.620 3.517 1.00 35.40 H new ATOM 0 HZ PHE A 6 13.144 5.120 1.210 1.00 44.21 H new ATOM 102 N SER A 7 7.367 9.412 3.856 1.00 41.21 N ATOM 103 CA SER A 7 6.380 10.485 3.802 1.00 25.42 C ATOM 104 C SER A 7 5.873 10.685 2.377 1.00 31.14 C ATOM 105 O SER A 7 6.502 10.273 1.403 1.00 25.51 O ATOM 106 CB SER A 7 6.984 11.788 4.329 1.00 52.23 C ATOM 107 OG SER A 7 8.397 11.705 4.396 1.00 12.45 O ATOM 0 H SER A 7 8.325 9.711 3.674 1.00 41.21 H new ATOM 0 HA SER A 7 5.537 10.203 4.432 1.00 25.42 H new ATOM 0 HB2 SER A 7 6.696 12.615 3.680 1.00 52.23 H new ATOM 0 HB3 SER A 7 6.582 12.005 5.319 1.00 52.23 H new ATOM 0 HG SER A 7 8.759 12.551 4.734 1.00 12.45 H new ATOM 113 N PRO A 8 4.706 11.334 2.252 1.00 73.42 N ATOM 114 CA PRO A 8 4.087 11.605 0.951 1.00 74.50 C ATOM 115 C PRO A 8 4.862 12.641 0.145 1.00 54.13 C ATOM 116 O PRO A 8 5.496 13.533 0.708 1.00 21.04 O ATOM 117 CB PRO A 8 2.702 12.142 1.322 1.00 21.30 C ATOM 118 CG PRO A 8 2.870 12.710 2.689 1.00 42.54 C ATOM 119 CD PRO A 8 3.901 11.853 3.370 1.00 13.20 C ATOM 0 HA PRO A 8 4.060 10.717 0.320 1.00 74.50 H new ATOM 0 HB2 PRO A 8 2.370 12.903 0.615 1.00 21.30 H new ATOM 0 HB3 PRO A 8 1.954 11.349 1.312 1.00 21.30 H new ATOM 0 HG2 PRO A 8 3.196 13.749 2.642 1.00 42.54 H new ATOM 0 HG3 PRO A 8 1.927 12.695 3.236 1.00 42.54 H new ATOM 0 HD2 PRO A 8 4.507 12.431 4.067 1.00 13.20 H new ATOM 0 HD3 PRO A 8 3.440 11.047 3.941 1.00 13.20 H new ATOM 127 N PHE A 9 4.806 12.518 -1.177 1.00 53.23 N ATOM 128 CA PHE A 9 5.503 13.445 -2.061 1.00 63.24 C ATOM 129 C PHE A 9 4.819 14.808 -2.070 1.00 14.44 C ATOM 130 O PHE A 9 3.708 14.953 -2.580 1.00 24.12 O ATOM 131 CB PHE A 9 5.560 12.882 -3.483 1.00 22.51 C ATOM 132 CG PHE A 9 6.503 13.625 -4.385 1.00 23.01 C ATOM 133 CD1 PHE A 9 7.842 13.273 -4.452 1.00 34.44 C ATOM 134 CD2 PHE A 9 6.052 14.677 -5.166 1.00 34.32 C ATOM 135 CE1 PHE A 9 8.712 13.954 -5.281 1.00 2.41 C ATOM 136 CE2 PHE A 9 6.917 15.362 -5.997 1.00 63.23 C ATOM 137 CZ PHE A 9 8.249 15.001 -6.054 1.00 4.10 C ATOM 0 H PHE A 9 4.285 11.786 -1.660 1.00 53.23 H new ATOM 0 HA PHE A 9 6.519 13.570 -1.685 1.00 63.24 H new ATOM 0 HB2 PHE A 9 5.861 11.835 -3.439 1.00 22.51 H new ATOM 0 HB3 PHE A 9 4.560 12.908 -3.916 1.00 22.51 H new ATOM 0 HD1 PHE A 9 8.210 12.456 -3.849 1.00 34.44 H new ATOM 0 HD2 PHE A 9 5.012 14.965 -5.124 1.00 34.32 H new ATOM 0 HE1 PHE A 9 9.753 13.668 -5.325 1.00 2.41 H new ATOM 0 HE2 PHE A 9 6.552 16.179 -6.602 1.00 63.23 H new ATOM 0 HZ PHE A 9 8.927 15.536 -6.702 1.00 4.10 H new TER 147 PHE A 9