USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.082 -1.265 0.070 1.00 42.41 N ATOM 2 CA GLY A 1 1.855 -0.594 -1.197 1.00 3.11 C ATOM 3 C GLY A 1 1.596 -1.567 -2.330 1.00 2.01 C ATOM 4 O GLY A 1 0.463 -2.000 -2.539 1.00 72.32 O ATOM 0 H1 GLY A 1 2.254 -0.557 0.812 1.00 42.41 H new ATOM 0 H2 GLY A 1 1.245 -1.830 0.318 1.00 42.41 H new ATOM 0 H3 GLY A 1 2.910 -1.889 -0.011 1.00 42.41 H new ATOM 0 HA2 GLY A 1 1.004 0.081 -1.100 1.00 3.11 H new ATOM 0 HA3 GLY A 1 2.722 0.020 -1.440 1.00 3.11 H new ATOM 8 N CYS A 2 2.649 -1.911 -3.065 1.00 14.13 N ATOM 9 CA CYS A 2 2.530 -2.837 -4.184 1.00 65.12 C ATOM 10 C CYS A 2 3.280 -4.135 -3.898 1.00 31.13 C ATOM 11 O CYS A 2 4.219 -4.176 -3.102 1.00 71.55 O ATOM 12 CB CYS A 2 3.071 -2.195 -5.464 1.00 33.14 C ATOM 13 SG CYS A 2 2.099 -0.769 -6.047 1.00 44.22 S ATOM 0 H CYS A 2 3.594 -1.562 -2.905 1.00 14.13 H new ATOM 0 HA CYS A 2 1.474 -3.070 -4.320 1.00 65.12 H new ATOM 0 HB2 CYS A 2 4.098 -1.875 -5.291 1.00 33.14 H new ATOM 0 HB3 CYS A 2 3.100 -2.948 -6.252 1.00 33.14 H new ATOM 18 N PRO A 3 2.856 -5.221 -4.561 1.00 25.41 N ATOM 19 CA PRO A 3 3.474 -6.541 -4.395 1.00 53.30 C ATOM 20 C PRO A 3 4.876 -6.604 -4.990 1.00 42.53 C ATOM 21 O PRO A 3 5.011 -6.604 -6.213 1.00 24.11 O ATOM 22 CB PRO A 3 2.528 -7.473 -5.156 1.00 33.12 C ATOM 23 CG PRO A 3 1.866 -6.600 -6.165 1.00 50.13 C ATOM 24 CD PRO A 3 1.743 -5.245 -5.524 1.00 71.31 C ATOM 0 HA PRO A 3 3.600 -6.803 -3.344 1.00 53.30 H new ATOM 0 HB2 PRO A 3 3.074 -8.287 -5.634 1.00 33.12 H new ATOM 0 HB3 PRO A 3 1.798 -7.928 -4.487 1.00 33.12 H new ATOM 0 HG2 PRO A 3 2.455 -6.546 -7.081 1.00 50.13 H new ATOM 0 HG3 PRO A 3 0.887 -6.993 -6.438 1.00 50.13 H new ATOM 0 HD2 PRO A 3 1.829 -4.444 -6.258 1.00 71.31 H new ATOM 0 HD3 PRO A 3 0.780 -5.121 -5.028 1.00 71.31 H new HETATM 32 N DTR A 4 5.878 -6.655 -4.124 1.00 52.24 N HETATM 33 CA DTR A 4 7.257 -6.718 -4.578 1.00 53.31 C HETATM 34 CB DTR A 4 8.039 -7.784 -3.808 1.00 41.44 C HETATM 35 CG DTR A 4 7.638 -9.220 -4.152 1.00 50.51 C HETATM 36 CD1 DTR A 4 6.614 -9.631 -4.912 1.00 15.41 C HETATM 37 NE1 DTR A 4 6.567 -11.007 -4.996 1.00 34.31 N HETATM 38 CE2 DTR A 4 7.624 -11.506 -4.244 1.00 45.25 C HETATM 39 CZ2 DTR A 4 8.004 -12.834 -4.016 1.00 42.13 C HETATM 40 CH2 DTR A 4 9.129 -13.029 -3.206 1.00 33.34 C HETATM 41 CZ3 DTR A 4 9.798 -11.930 -2.679 1.00 73.44 C HETATM 42 CE3 DTR A 4 9.431 -10.597 -2.898 1.00 20.02 C HETATM 43 CD2 DTR A 4 8.300 -10.425 -3.714 1.00 74.25 C HETATM 44 C DTR A 4 7.862 -5.319 -4.445 1.00 64.01 C HETATM 45 O DTR A 4 9.073 -5.143 -4.304 1.00 53.22 O HETATM 0 HZ3 DTR A 4 10.669 -12.120 -2.052 1.00 73.44 H new HETATM 0 HZ2 DTR A 4 7.454 -13.671 -4.446 1.00 42.13 H new HETATM 0 HH2 DTR A 4 9.479 -14.038 -2.989 1.00 33.34 H new HETATM 0 HE3 DTR A 4 9.979 -9.758 -2.469 1.00 20.02 H new HETATM 0 HE1 DTR A 4 5.882 -11.557 -5.515 1.00 34.31 H new HETATM 0 HD1 DTR A 4 5.907 -8.962 -5.402 1.00 15.41 H new HETATM 0 HB3 DTR A 4 9.103 -7.656 -4.010 1.00 41.44 H new HETATM 0 HB2 DTR A 4 7.896 -7.624 -2.739 1.00 41.44 H new HETATM 0 HA DTR A 4 7.306 -7.020 -5.624 1.00 53.31 H new HETATM 0 H DTR A 4 5.556 -7.277 -3.383 1.00 52.24 H new ATOM 56 N ASP A 5 6.987 -4.321 -4.493 1.00 71.14 N ATOM 57 CA ASP A 5 7.407 -2.929 -4.380 1.00 20.30 C ATOM 58 C ASP A 5 6.666 -2.229 -3.245 1.00 41.23 C ATOM 59 O ASP A 5 5.683 -1.519 -3.458 1.00 73.11 O ATOM 60 CB ASP A 5 7.163 -2.191 -5.697 1.00 73.53 C ATOM 61 CG ASP A 5 7.576 -3.010 -6.905 1.00 4.15 C ATOM 62 OD1 ASP A 5 8.552 -3.781 -6.792 1.00 41.21 O ATOM 63 OD2 ASP A 5 6.925 -2.879 -7.962 1.00 51.21 O ATOM 0 H ASP A 5 5.982 -4.450 -4.609 1.00 71.14 H new ATOM 0 HA ASP A 5 8.474 -2.914 -4.157 1.00 20.30 H new ATOM 0 HB2 ASP A 5 6.106 -1.938 -5.778 1.00 73.53 H new ATOM 0 HB3 ASP A 5 7.716 -1.252 -5.692 1.00 73.53 H new ATOM 68 N PRO A 6 7.147 -2.432 -2.010 1.00 32.33 N ATOM 69 CA PRO A 6 6.545 -1.829 -0.817 1.00 33.42 C ATOM 70 C PRO A 6 6.760 -0.321 -0.758 1.00 41.01 C ATOM 71 O PRO A 6 6.197 0.363 0.097 1.00 71.15 O ATOM 72 CB PRO A 6 7.276 -2.519 0.337 1.00 25.41 C ATOM 73 CG PRO A 6 8.585 -2.937 -0.240 1.00 11.01 C ATOM 74 CD PRO A 6 8.315 -3.266 -1.682 1.00 64.21 C ATOM 0 HA PRO A 6 5.463 -1.963 -0.795 1.00 33.42 H new ATOM 0 HB2 PRO A 6 7.413 -1.842 1.180 1.00 25.41 H new ATOM 0 HB3 PRO A 6 6.714 -3.377 0.705 1.00 25.41 H new ATOM 0 HG2 PRO A 6 9.322 -2.139 -0.153 1.00 11.01 H new ATOM 0 HG3 PRO A 6 8.987 -3.801 0.289 1.00 11.01 H new ATOM 0 HD2 PRO A 6 9.169 -3.027 -2.315 1.00 64.21 H new ATOM 0 HD3 PRO A 6 8.103 -4.326 -1.819 1.00 64.21 H new ATOM 82 N TRP A 7 7.577 0.191 -1.671 1.00 63.02 N ATOM 83 CA TRP A 7 7.866 1.620 -1.723 1.00 22.31 C ATOM 84 C TRP A 7 6.851 2.349 -2.595 1.00 54.31 C ATOM 85 O TRP A 7 6.952 3.558 -2.805 1.00 4.42 O ATOM 86 CB TRP A 7 9.280 1.856 -2.258 1.00 14.02 C ATOM 87 CG TRP A 7 10.243 2.319 -1.207 1.00 32.41 C ATOM 88 CD1 TRP A 7 11.250 1.590 -0.640 1.00 54.32 C ATOM 89 CD2 TRP A 7 10.288 3.613 -0.596 1.00 63.21 C ATOM 90 NE1 TRP A 7 11.918 2.354 0.286 1.00 22.21 N ATOM 91 CE2 TRP A 7 11.349 3.599 0.331 1.00 35.43 C ATOM 92 CE3 TRP A 7 9.538 4.783 -0.744 1.00 24.42 C ATOM 93 CZ2 TRP A 7 11.674 4.709 1.106 1.00 31.44 C ATOM 94 CZ3 TRP A 7 9.862 5.883 0.026 1.00 4.24 C ATOM 95 CH2 TRP A 7 10.923 5.840 0.941 1.00 12.53 C ATOM 0 H TRP A 7 8.051 -0.362 -2.385 1.00 63.02 H new ATOM 0 HA TRP A 7 7.798 2.017 -0.710 1.00 22.31 H new ATOM 0 HB2 TRP A 7 9.652 0.932 -2.700 1.00 14.02 H new ATOM 0 HB3 TRP A 7 9.240 2.598 -3.056 1.00 14.02 H new ATOM 0 HD1 TRP A 7 11.486 0.565 -0.884 1.00 54.32 H new ATOM 0 HE1 TRP A 7 12.710 2.044 0.849 1.00 22.21 H new ATOM 0 HE3 TRP A 7 8.720 4.826 -1.448 1.00 24.42 H new ATOM 0 HZ2 TRP A 7 12.490 4.678 1.812 1.00 31.44 H new ATOM 0 HZ3 TRP A 7 9.288 6.792 -0.079 1.00 4.24 H new ATOM 0 HH2 TRP A 7 11.152 6.718 1.527 1.00 12.53 H new ATOM 106 N CYS A 8 5.871 1.608 -3.101 1.00 70.14 N ATOM 107 CA CYS A 8 4.836 2.184 -3.952 1.00 3.15 C ATOM 108 C CYS A 8 4.212 3.411 -3.293 1.00 20.01 C ATOM 109 O CYS A 8 3.594 4.240 -3.962 1.00 24.41 O ATOM 110 CB CYS A 8 3.754 1.145 -4.249 1.00 34.34 C ATOM 111 SG CYS A 8 3.529 0.791 -6.021 1.00 63.34 S ATOM 0 H CYS A 8 5.772 0.606 -2.936 1.00 70.14 H new ATOM 0 HA CYS A 8 5.300 2.492 -4.889 1.00 3.15 H new ATOM 0 HB2 CYS A 8 4.004 0.218 -3.733 1.00 34.34 H new ATOM 0 HB3 CYS A 8 2.807 1.494 -3.836 1.00 34.34 H new TER 116 CYS A 8