USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=1 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+ -139:sc= 0.0603 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.672 -0.475 -1.239 1.00 4.54 N ATOM 2 CA GLY A 1 2.039 0.010 -1.301 1.00 20.33 C ATOM 3 C GLY A 1 2.144 1.366 -1.970 1.00 32.23 C ATOM 4 O GLY A 1 1.150 2.082 -2.098 1.00 61.30 O ATOM 0 H1 GLY A 1 0.502 -0.918 -0.313 1.00 4.54 H new ATOM 0 H2 GLY A 1 0.015 0.321 -1.368 1.00 4.54 H new ATOM 0 H3 GLY A 1 0.518 -1.176 -1.991 1.00 4.54 H new ATOM 0 HA2 GLY A 1 2.444 0.074 -0.291 1.00 20.33 H new ATOM 0 HA3 GLY A 1 2.652 -0.709 -1.845 1.00 20.33 H new ATOM 8 N CYS A 2 3.351 1.722 -2.396 1.00 71.43 N ATOM 9 CA CYS A 2 3.583 3.002 -3.054 1.00 25.21 C ATOM 10 C CYS A 2 4.248 2.802 -4.413 1.00 54.43 C ATOM 11 O CYS A 2 4.887 1.784 -4.676 1.00 63.21 O ATOM 12 CB CYS A 2 4.456 3.900 -2.175 1.00 22.55 C ATOM 13 SG CYS A 2 3.523 5.143 -1.224 1.00 63.42 S ATOM 0 H CYS A 2 4.184 1.142 -2.297 1.00 71.43 H new ATOM 0 HA CYS A 2 2.617 3.483 -3.208 1.00 25.21 H new ATOM 0 HB2 CYS A 2 5.019 3.275 -1.482 1.00 22.55 H new ATOM 0 HB3 CYS A 2 5.183 4.411 -2.806 1.00 22.55 H new ATOM 18 N PRO A 3 4.093 3.798 -5.299 1.00 22.12 N ATOM 19 CA PRO A 3 3.333 5.015 -4.997 1.00 63.34 C ATOM 20 C PRO A 3 1.828 4.804 -5.123 1.00 3.31 C ATOM 21 O PRO A 3 1.407 3.805 -5.704 1.00 12.24 O ATOM 22 CB PRO A 3 3.824 6.010 -6.052 1.00 70.42 C ATOM 23 CG PRO A 3 5.120 5.449 -6.528 1.00 12.32 C ATOM 24 CD PRO A 3 4.648 3.812 -6.663 1.00 21.03 C ATOM 0 HA PRO A 3 3.488 5.349 -3.971 1.00 63.34 H new ATOM 0 HB2 PRO A 3 3.109 6.105 -6.870 1.00 70.42 H new ATOM 0 HB3 PRO A 3 3.956 7.005 -5.627 1.00 70.42 H new ATOM 0 HG2 PRO A 3 5.444 5.876 -7.477 1.00 12.32 H new ATOM 0 HG3 PRO A 3 5.933 5.598 -5.817 1.00 12.32 H new ATOM 0 HD2 PRO A 3 3.916 3.619 -7.448 1.00 21.03 H new ATOM 0 HD3 PRO A 3 5.474 3.118 -6.819 1.00 21.03 H new HETATM 32 N DTR A 4 1.060 5.739 -4.583 1.00 34.41 N HETATM 33 CA DTR A 4 -0.389 5.643 -4.642 1.00 60.55 C HETATM 34 CB DTR A 4 -0.933 6.327 -5.898 1.00 63.43 C HETATM 35 CG DTR A 4 -0.414 5.728 -7.207 1.00 45.22 C HETATM 36 CD1 DTR A 4 -0.718 4.541 -7.750 1.00 12.41 C HETATM 37 NE1 DTR A 4 -0.052 4.345 -8.942 1.00 72.44 N HETATM 38 CE2 DTR A 4 0.725 5.473 -9.176 1.00 12.43 C HETATM 39 CZ2 DTR A 4 1.579 5.758 -10.248 1.00 23.03 C HETATM 40 CH2 DTR A 4 2.238 6.993 -10.208 1.00 35.10 C HETATM 41 CZ3 DTR A 4 2.021 7.855 -9.139 1.00 54.05 C HETATM 42 CE3 DTR A 4 1.170 7.586 -8.061 1.00 22.55 C HETATM 43 CD2 DTR A 4 0.520 6.340 -8.122 1.00 1.42 C HETATM 44 C DTR A 4 -0.955 6.231 -3.349 1.00 35.44 C HETATM 45 O DTR A 4 -1.791 7.135 -3.354 1.00 20.12 O HETATM 0 HZ3 DTR A 4 2.551 8.807 -9.141 1.00 54.05 H new HETATM 0 HZ2 DTR A 4 1.723 5.056 -11.070 1.00 23.03 H new HETATM 0 HH2 DTR A 4 2.918 7.277 -11.011 1.00 35.10 H new HETATM 0 HE3 DTR A 4 1.023 8.287 -7.239 1.00 22.55 H new HETATM 0 HE1 DTR A 4 -0.118 3.523 -9.542 1.00 72.44 H new HETATM 0 HD1 DTR A 4 -1.405 3.821 -7.306 1.00 12.41 H new HETATM 0 HB3 DTR A 4 -2.021 6.267 -5.889 1.00 63.43 H new HETATM 0 HB2 DTR A 4 -0.672 7.385 -5.865 1.00 63.43 H new HETATM 0 HA DTR A 4 -0.704 4.602 -4.718 1.00 60.55 H new ATOM 56 N ASP A 5 -0.478 5.693 -2.231 1.00 75.05 N ATOM 57 CA ASP A 5 -0.918 6.145 -0.917 1.00 13.43 C ATOM 58 C ASP A 5 -0.791 7.661 -0.793 1.00 35.51 C ATOM 59 O ASP A 5 -0.054 8.309 -1.536 1.00 13.14 O ATOM 60 CB ASP A 5 -0.102 5.461 0.181 1.00 10.40 C ATOM 61 CG ASP A 5 -0.681 4.119 0.582 1.00 73.10 C ATOM 62 OD1 ASP A 5 -1.909 3.938 0.445 1.00 51.30 O ATOM 63 OD2 ASP A 5 0.093 3.249 1.034 1.00 42.24 O ATOM 0 H ASP A 5 0.213 4.943 -2.209 1.00 75.05 H new ATOM 0 HA ASP A 5 -1.968 5.875 -0.800 1.00 13.43 H new ATOM 0 HB2 ASP A 5 0.922 5.323 -0.165 1.00 10.40 H new ATOM 0 HB3 ASP A 5 -0.059 6.110 1.055 1.00 10.40 H new ATOM 68 N PRO A 6 -1.528 8.240 0.167 1.00 23.21 N ATOM 69 CA PRO A 6 -1.515 9.685 0.410 1.00 11.35 C ATOM 70 C PRO A 6 -0.107 10.222 0.643 1.00 22.20 C ATOM 71 O PRO A 6 0.146 11.417 0.488 1.00 35.31 O ATOM 72 CB PRO A 6 -2.362 9.839 1.676 1.00 2.24 C ATOM 73 CG PRO A 6 -2.129 8.583 2.443 1.00 51.12 C ATOM 74 CD PRO A 6 -2.429 7.528 1.089 1.00 4.22 C ATOM 0 HA PRO A 6 -1.894 10.245 -0.445 1.00 11.35 H new ATOM 0 HB2 PRO A 6 -2.060 10.715 2.250 1.00 2.24 H new ATOM 0 HB3 PRO A 6 -3.417 9.965 1.433 1.00 2.24 H new ATOM 0 HG2 PRO A 6 -1.122 8.498 2.851 1.00 51.12 H new ATOM 0 HG3 PRO A 6 -2.822 8.440 3.272 1.00 51.12 H new ATOM 0 HD2 PRO A 6 -2.141 6.492 1.269 1.00 4.22 H new ATOM 0 HD3 PRO A 6 -3.469 7.518 0.764 1.00 4.22 H new ATOM 82 N TRP A 7 0.806 9.332 1.015 1.00 61.13 N ATOM 83 CA TRP A 7 2.190 9.717 1.268 1.00 31.01 C ATOM 84 C TRP A 7 3.047 9.519 0.023 1.00 72.33 C ATOM 85 O TRP A 7 4.268 9.386 0.112 1.00 52.02 O ATOM 86 CB TRP A 7 2.762 8.904 2.431 1.00 42.52 C ATOM 87 CG TRP A 7 3.169 9.748 3.601 1.00 30.32 C ATOM 88 CD1 TRP A 7 4.409 9.818 4.169 1.00 31.45 C ATOM 89 CD2 TRP A 7 2.333 10.639 4.347 1.00 52.10 C ATOM 90 NE1 TRP A 7 4.394 10.699 5.224 1.00 72.33 N ATOM 91 CE2 TRP A 7 3.132 11.217 5.353 1.00 63.33 C ATOM 92 CE3 TRP A 7 0.987 11.007 4.262 1.00 45.11 C ATOM 93 CZ2 TRP A 7 2.629 12.140 6.265 1.00 34.10 C ATOM 94 CZ3 TRP A 7 0.489 11.923 5.168 1.00 11.33 C ATOM 95 CH2 TRP A 7 1.308 12.482 6.159 1.00 71.03 C ATOM 0 H TRP A 7 0.613 8.339 1.148 1.00 61.13 H new ATOM 0 HA TRP A 7 2.205 10.775 1.531 1.00 31.01 H new ATOM 0 HB2 TRP A 7 2.018 8.177 2.757 1.00 42.52 H new ATOM 0 HB3 TRP A 7 3.626 8.340 2.080 1.00 42.52 H new ATOM 0 HD1 TRP A 7 5.274 9.263 3.838 1.00 31.45 H new ATOM 0 HE1 TRP A 7 5.193 10.930 5.815 1.00 72.33 H new ATOM 0 HE3 TRP A 7 0.348 10.583 3.502 1.00 45.11 H new ATOM 0 HZ2 TRP A 7 3.259 12.571 7.029 1.00 34.10 H new ATOM 0 HZ3 TRP A 7 -0.550 12.214 5.112 1.00 11.33 H new ATOM 0 HH2 TRP A 7 0.889 13.196 6.852 1.00 71.03 H new ATOM 106 N CYS A 8 2.401 9.500 -1.138 1.00 75.31 N ATOM 107 CA CYS A 8 3.103 9.317 -2.402 1.00 44.43 C ATOM 108 C CYS A 8 2.392 10.057 -3.532 1.00 1.23 C ATOM 109 O CYS A 8 3.011 10.821 -4.272 1.00 41.34 O ATOM 110 CB CYS A 8 3.210 7.829 -2.741 1.00 0.14 C ATOM 111 SG CYS A 8 4.470 6.936 -1.775 1.00 31.53 S ATOM 0 H CYS A 8 1.391 9.609 -1.229 1.00 75.31 H new ATOM 0 HA CYS A 8 4.106 9.731 -2.294 1.00 44.43 H new ATOM 0 HB2 CYS A 8 2.240 7.359 -2.576 1.00 0.14 H new ATOM 0 HB3 CYS A 8 3.439 7.724 -3.802 1.00 0.14 H new TER 116 CYS A 8