USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 49 hydrogens (10 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 NoAdj-H: A 4 DTR HN2 : A 4 DTR N : A 3 PRO C :(H bumps) USER MOD NoAdj-H: A 4 DTR H : A 4 DTR N : A 3 PRO C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.097 -0.353 -0.526 1.00 24.43 N ATOM 2 CA GLY A 1 2.342 -0.335 -1.956 1.00 70.21 C ATOM 3 C GLY A 1 2.358 1.070 -2.524 1.00 12.23 C ATOM 4 O GLY A 1 1.305 1.661 -2.768 1.00 44.11 O ATOM 0 H1 GLY A 1 2.096 -1.336 -0.186 1.00 24.43 H new ATOM 0 H2 GLY A 1 2.845 0.181 -0.039 1.00 24.43 H new ATOM 0 H3 GLY A 1 1.174 0.083 -0.326 1.00 24.43 H new ATOM 0 HA2 GLY A 1 3.296 -0.818 -2.164 1.00 70.21 H new ATOM 0 HA3 GLY A 1 1.572 -0.919 -2.461 1.00 70.21 H new ATOM 8 N CYS A 2 3.554 1.609 -2.733 1.00 65.30 N ATOM 9 CA CYS A 2 3.704 2.954 -3.273 1.00 42.43 C ATOM 10 C CYS A 2 4.320 2.915 -4.669 1.00 24.12 C ATOM 11 O CYS A 2 4.991 1.956 -5.051 1.00 42.14 O ATOM 12 CB CYS A 2 4.572 3.806 -2.344 1.00 61.25 C ATOM 13 SG CYS A 2 3.625 4.907 -1.244 1.00 65.14 S ATOM 0 H CYS A 2 4.435 1.134 -2.536 1.00 65.30 H new ATOM 0 HA CYS A 2 2.713 3.402 -3.345 1.00 42.43 H new ATOM 0 HB2 CYS A 2 5.190 3.146 -1.735 1.00 61.25 H new ATOM 0 HB3 CYS A 2 5.249 4.409 -2.949 1.00 61.25 H new ATOM 18 N PRO A 3 4.088 3.982 -5.448 1.00 65.42 N ATOM 19 CA PRO A 3 3.291 5.128 -5.004 1.00 11.43 C ATOM 20 C PRO A 3 1.792 4.861 -5.092 1.00 42.51 C ATOM 21 O PRO A 3 1.394 3.848 -5.664 1.00 24.54 O ATOM 22 CB PRO A 3 3.694 6.239 -5.976 1.00 45.44 C ATOM 23 CG PRO A 3 5.162 6.063 -6.166 1.00 35.42 C ATOM 24 CD PRO A 3 4.586 4.150 -6.824 1.00 25.13 C ATOM 0 HA PRO A 3 3.475 5.371 -3.958 1.00 11.43 H new ATOM 0 HB2 PRO A 3 3.159 6.151 -6.922 1.00 45.44 H new ATOM 0 HB3 PRO A 3 3.463 7.224 -5.570 1.00 45.44 H new ATOM 0 HG2 PRO A 3 5.637 6.708 -6.905 1.00 35.42 H new ATOM 0 HG3 PRO A 3 5.776 6.103 -5.267 1.00 35.42 H new ATOM 0 HD2 PRO A 3 3.835 4.120 -7.613 1.00 25.13 H new ATOM 0 HD3 PRO A 3 5.393 3.483 -7.127 1.00 25.13 H new HETATM 32 N DTR A 4 1.003 5.766 -4.532 1.00 35.12 N HETATM 33 CA DTR A 4 -0.442 5.615 -4.556 1.00 14.24 C HETATM 34 CB DTR A 4 -1.031 6.179 -5.850 1.00 53.40 C HETATM 35 CG DTR A 4 -0.447 5.560 -7.121 1.00 42.43 C HETATM 36 CD1 DTR A 4 -0.689 4.347 -7.635 1.00 34.31 C HETATM 37 NE1 DTR A 4 0.023 4.138 -8.798 1.00 42.11 N HETATM 38 CE2 DTR A 4 0.766 5.287 -9.042 1.00 51.43 C HETATM 39 CZ2 DTR A 4 1.645 5.570 -10.095 1.00 1.35 C HETATM 40 CH2 DTR A 4 2.256 6.830 -10.073 1.00 62.34 C HETATM 41 CZ3 DTR A 4 1.972 7.716 -9.041 1.00 30.00 C HETATM 42 CE3 DTR A 4 1.096 7.448 -7.982 1.00 40.42 C HETATM 43 CD2 DTR A 4 0.494 6.178 -8.024 1.00 43.43 C HETATM 44 C DTR A 4 -1.008 6.283 -3.301 1.00 11.14 C HETATM 45 O DTR A 4 -1.775 7.244 -3.362 1.00 75.23 O HETATM 0 HZ3 DTR A 4 2.466 8.688 -9.057 1.00 30.00 H new HETATM 0 HZ2 DTR A 4 1.843 4.849 -10.888 1.00 1.35 H new HETATM 0 HH2 DTR A 4 2.952 7.115 -10.862 1.00 62.34 H new HETATM 0 HE3 DTR A 4 0.896 8.167 -7.188 1.00 40.42 H new HETATM 0 HE1 DTR A 4 0.007 3.296 -9.373 1.00 42.11 H new HETATM 0 HD1 DTR A 4 -1.364 3.616 -7.190 1.00 34.31 H new HETATM 0 HB3 DTR A 4 -2.110 6.023 -5.845 1.00 53.40 H new HETATM 0 HB2 DTR A 4 -0.865 7.256 -5.873 1.00 53.40 H new HETATM 0 HA DTR A 4 -0.720 4.561 -4.545 1.00 14.24 H new ATOM 56 N ASP A 5 -0.609 5.749 -2.152 1.00 20.32 N ATOM 57 CA ASP A 5 -1.059 6.273 -0.868 1.00 20.15 C ATOM 58 C ASP A 5 -0.822 7.777 -0.782 1.00 0.45 C ATOM 59 O ASP A 5 -0.008 8.345 -1.511 1.00 13.15 O ATOM 60 CB ASP A 5 -0.336 5.564 0.279 1.00 63.25 C ATOM 61 CG ASP A 5 -1.066 4.318 0.741 1.00 65.01 C ATOM 62 OD1 ASP A 5 -2.313 4.305 0.684 1.00 12.43 O ATOM 63 OD2 ASP A 5 -0.389 3.355 1.159 1.00 40.24 O ATOM 0 H ASP A 5 0.025 4.953 -2.084 1.00 20.32 H new ATOM 0 HA ASP A 5 -2.129 6.086 -0.783 1.00 20.15 H new ATOM 0 HB2 ASP A 5 0.670 5.294 -0.041 1.00 63.25 H new ATOM 0 HB3 ASP A 5 -0.230 6.252 1.118 1.00 63.25 H new ATOM 68 N PRO A 6 -1.550 8.440 0.130 1.00 43.35 N ATOM 69 CA PRO A 6 -1.437 9.888 0.332 1.00 23.31 C ATOM 70 C PRO A 6 -0.004 10.322 0.623 1.00 14.23 C ATOM 71 O PRO A 6 0.346 11.491 0.457 1.00 74.43 O ATOM 72 CB PRO A 6 -2.331 10.147 1.547 1.00 75.23 C ATOM 73 CG PRO A 6 -2.480 8.816 2.199 1.00 63.31 C ATOM 74 CD PRO A 6 -2.539 7.828 1.033 1.00 65.35 C ATOM 0 HA PRO A 6 -1.729 10.448 -0.556 1.00 23.31 H new ATOM 0 HB2 PRO A 6 -1.878 10.871 2.224 1.00 75.23 H new ATOM 0 HB3 PRO A 6 -3.298 10.552 1.248 1.00 75.23 H new ATOM 0 HG2 PRO A 6 -1.641 8.601 2.860 1.00 63.31 H new ATOM 0 HG3 PRO A 6 -3.384 8.769 2.806 1.00 63.31 H new ATOM 0 HD2 PRO A 6 -2.263 6.816 1.330 1.00 65.35 H new ATOM 0 HD3 PRO A 6 -3.531 7.769 0.586 1.00 65.35 H new ATOM 82 N TRP A 7 0.819 9.375 1.058 1.00 41.41 N ATOM 83 CA TRP A 7 2.215 9.661 1.372 1.00 55.32 C ATOM 84 C TRP A 7 3.113 9.366 0.176 1.00 21.51 C ATOM 85 O TRP A 7 4.313 9.137 0.330 1.00 21.32 O ATOM 86 CB TRP A 7 2.666 8.839 2.580 1.00 14.32 C ATOM 87 CG TRP A 7 3.094 9.680 3.744 1.00 0.53 C ATOM 88 CD1 TRP A 7 4.294 9.630 4.394 1.00 1.04 C ATOM 89 CD2 TRP A 7 2.324 10.696 4.397 1.00 23.01 C ATOM 90 NE1 TRP A 7 4.317 10.553 5.412 1.00 14.10 N ATOM 91 CE2 TRP A 7 3.121 11.220 5.434 1.00 14.40 C ATOM 92 CE3 TRP A 7 1.041 11.215 4.205 1.00 20.24 C ATOM 93 CZ2 TRP A 7 2.673 12.236 6.275 1.00 42.03 C ATOM 94 CZ3 TRP A 7 0.598 12.223 5.041 1.00 63.42 C ATOM 95 CH2 TRP A 7 1.413 12.725 6.064 1.00 14.25 C ATOM 0 H TRP A 7 0.545 8.403 1.201 1.00 41.41 H new ATOM 0 HA TRP A 7 2.298 10.721 1.612 1.00 55.32 H new ATOM 0 HB2 TRP A 7 1.850 8.187 2.892 1.00 14.32 H new ATOM 0 HB3 TRP A 7 3.493 8.194 2.283 1.00 14.32 H new ATOM 0 HD1 TRP A 7 5.106 8.963 4.145 1.00 1.04 H new ATOM 0 HE1 TRP A 7 5.098 10.715 6.048 1.00 14.10 H new ATOM 0 HE3 TRP A 7 0.407 10.835 3.418 1.00 20.24 H new ATOM 0 HZ2 TRP A 7 3.298 12.624 7.066 1.00 42.03 H new ATOM 0 HZ3 TRP A 7 -0.393 12.630 4.903 1.00 63.42 H new ATOM 0 HH2 TRP A 7 1.039 13.514 6.699 1.00 14.25 H new ATOM 106 N CYS A 8 2.526 9.372 -1.016 1.00 33.21 N ATOM 107 CA CYS A 8 3.273 9.104 -2.239 1.00 21.14 C ATOM 108 C CYS A 8 2.696 9.890 -3.412 1.00 41.41 C ATOM 109 O CYS A 8 3.436 10.410 -4.247 1.00 45.22 O ATOM 110 CB CYS A 8 3.254 7.607 -2.555 1.00 42.21 C ATOM 111 SG CYS A 8 4.297 6.601 -1.451 1.00 72.43 S ATOM 0 H CYS A 8 1.534 9.560 -1.161 1.00 33.21 H new ATOM 0 HA CYS A 8 4.304 9.423 -2.083 1.00 21.14 H new ATOM 0 HB2 CYS A 8 2.227 7.247 -2.495 1.00 42.21 H new ATOM 0 HB3 CYS A 8 3.584 7.459 -3.583 1.00 42.21 H new TER 116 CYS A 8