USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, 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 Single : A 1 GLY N :NH3+ -132:sc= 0.027 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.167 -0.278 0.103 1.00 63.41 N ATOM 2 CA GLY A 1 1.989 -0.199 -1.090 1.00 43.14 C ATOM 3 C GLY A 1 1.609 -1.238 -2.127 1.00 11.43 C ATOM 4 O GLY A 1 0.442 -1.613 -2.241 1.00 53.35 O ATOM 0 H1 GLY A 1 0.829 0.673 0.355 1.00 63.41 H new ATOM 0 H2 GLY A 1 0.352 -0.899 -0.077 1.00 63.41 H new ATOM 0 H3 GLY A 1 1.730 -0.664 0.888 1.00 63.41 H new ATOM 0 HA2 GLY A 1 1.896 0.796 -1.526 1.00 43.14 H new ATOM 0 HA3 GLY A 1 3.036 -0.330 -0.815 1.00 43.14 H new ATOM 8 N CYS A 2 2.596 -1.703 -2.885 1.00 74.23 N ATOM 9 CA CYS A 2 2.359 -2.703 -3.919 1.00 62.34 C ATOM 10 C CYS A 2 3.030 -4.026 -3.560 1.00 73.21 C ATOM 11 O CYS A 2 4.006 -4.073 -2.812 1.00 3.31 O ATOM 12 CB CYS A 2 2.880 -2.205 -5.269 1.00 1.11 C ATOM 13 SG CYS A 2 2.414 -0.487 -5.657 1.00 63.12 S ATOM 0 H CYS A 2 3.568 -1.403 -2.803 1.00 74.23 H new ATOM 0 HA CYS A 2 1.284 -2.868 -3.990 1.00 62.34 H new ATOM 0 HB2 CYS A 2 3.967 -2.287 -5.280 1.00 1.11 H new ATOM 0 HB3 CYS A 2 2.503 -2.859 -6.056 1.00 1.11 H new ATOM 18 N PRO A 3 2.494 -5.128 -4.106 1.00 21.23 N ATOM 19 CA PRO A 3 3.025 -6.472 -3.858 1.00 74.11 C ATOM 20 C PRO A 3 4.384 -6.689 -4.515 1.00 13.14 C ATOM 21 O PRO A 3 4.454 -6.772 -5.740 1.00 14.21 O ATOM 22 CB PRO A 3 1.974 -7.390 -4.488 1.00 50.11 C ATOM 23 CG PRO A 3 1.320 -6.555 -5.535 1.00 25.13 C ATOM 24 CD PRO A 3 1.330 -5.147 -5.007 1.00 34.12 C ATOM 0 HA PRO A 3 3.190 -6.655 -2.796 1.00 74.11 H new ATOM 0 HB2 PRO A 3 2.433 -8.279 -4.920 1.00 50.11 H new ATOM 0 HB3 PRO A 3 1.252 -7.732 -3.747 1.00 50.11 H new ATOM 0 HG2 PRO A 3 1.859 -6.621 -6.480 1.00 25.13 H new ATOM 0 HG3 PRO A 3 0.301 -6.894 -5.724 1.00 25.13 H new ATOM 0 HD2 PRO A 3 1.432 -4.417 -5.810 1.00 34.12 H new ATOM 0 HD3 PRO A 3 0.408 -4.910 -4.477 1.00 34.12 H new HETATM 32 N DTR A 4 5.422 -6.775 -3.696 1.00 60.41 N HETATM 33 CA DTR A 4 6.765 -6.982 -4.210 1.00 62.05 C HETATM 34 CB DTR A 4 7.491 -8.076 -3.424 1.00 41.44 C HETATM 35 CG DTR A 4 7.438 -9.455 -4.084 1.00 24.33 C HETATM 36 CD1 DTR A 4 6.410 -10.023 -4.728 1.00 53.12 C HETATM 37 NE1 DTR A 4 6.735 -11.282 -5.191 1.00 44.51 N HETATM 38 CE2 DTR A 4 8.051 -11.533 -4.820 1.00 61.30 C HETATM 39 CZ2 DTR A 4 8.839 -12.667 -5.054 1.00 11.24 C HETATM 40 CH2 DTR A 4 10.146 -12.631 -4.552 1.00 54.34 C HETATM 41 CZ3 DTR A 4 10.589 -11.506 -3.866 1.00 63.15 C HETATM 42 CE3 DTR A 4 9.815 -10.365 -3.625 1.00 33.44 C HETATM 43 CD2 DTR A 4 8.507 -10.424 -4.137 1.00 33.21 C HETATM 44 C DTR A 4 7.496 -5.638 -4.179 1.00 34.03 C HETATM 45 O DTR A 4 8.722 -5.564 -4.099 1.00 11.42 O HETATM 0 HZ3 DTR A 4 11.612 -11.513 -3.489 1.00 63.15 H new HETATM 0 HZ2 DTR A 4 8.456 -13.531 -5.597 1.00 11.24 H new HETATM 0 HH2 DTR A 4 10.813 -13.481 -4.698 1.00 54.34 H new HETATM 0 HE3 DTR A 4 10.196 -9.499 -3.083 1.00 33.44 H new HETATM 0 HE1 DTR A 4 6.123 -11.912 -5.710 1.00 44.51 H new HETATM 0 HD1 DTR A 4 5.438 -9.550 -4.869 1.00 53.12 H new HETATM 0 HB3 DTR A 4 8.534 -7.786 -3.296 1.00 41.44 H new HETATM 0 HB2 DTR A 4 7.054 -8.144 -2.428 1.00 41.44 H new HETATM 0 HA DTR A 4 6.733 -7.337 -5.240 1.00 62.05 H new HETATM 0 H DTR A 4 5.086 -7.330 -2.909 1.00 60.41 H new ATOM 56 N ASP A 5 6.709 -4.570 -4.243 1.00 53.35 N ATOM 57 CA ASP A 5 7.253 -3.217 -4.223 1.00 12.11 C ATOM 58 C ASP A 5 6.544 -2.362 -3.177 1.00 24.13 C ATOM 59 O ASP A 5 5.670 -1.554 -3.489 1.00 11.43 O ATOM 60 CB ASP A 5 7.121 -2.570 -5.603 1.00 33.14 C ATOM 61 CG ASP A 5 8.031 -3.210 -6.632 1.00 22.52 C ATOM 62 OD1 ASP A 5 9.249 -3.303 -6.371 1.00 43.54 O ATOM 63 OD2 ASP A 5 7.526 -3.620 -7.697 1.00 74.33 O ATOM 0 H ASP A 5 5.692 -4.615 -4.309 1.00 53.35 H new ATOM 0 HA ASP A 5 8.309 -3.281 -3.960 1.00 12.11 H new ATOM 0 HB2 ASP A 5 6.087 -2.646 -5.939 1.00 33.14 H new ATOM 0 HB3 ASP A 5 7.354 -1.508 -5.527 1.00 33.14 H new ATOM 68 N PRO A 6 6.929 -2.544 -1.905 1.00 35.15 N ATOM 69 CA PRO A 6 6.342 -1.799 -0.786 1.00 65.13 C ATOM 70 C PRO A 6 6.740 -0.327 -0.799 1.00 22.13 C ATOM 71 O PRO A 6 6.215 0.474 -0.026 1.00 33.14 O ATOM 72 CB PRO A 6 6.919 -2.499 0.447 1.00 3.50 C ATOM 73 CG PRO A 6 8.195 -3.107 -0.024 1.00 50.33 C ATOM 74 CD PRO A 6 7.965 -3.491 -1.460 1.00 10.12 C ATOM 0 HA PRO A 6 5.253 -1.799 -0.822 1.00 65.13 H new ATOM 0 HB2 PRO A 6 7.093 -1.792 1.258 1.00 3.50 H new ATOM 0 HB3 PRO A 6 6.235 -3.258 0.827 1.00 3.50 H new ATOM 0 HG2 PRO A 6 9.020 -2.400 0.064 1.00 50.33 H new ATOM 0 HG3 PRO A 6 8.457 -3.979 0.576 1.00 50.33 H new ATOM 0 HD2 PRO A 6 8.876 -3.397 -2.052 1.00 10.12 H new ATOM 0 HD3 PRO A 6 7.630 -4.524 -1.551 1.00 10.12 H new ATOM 82 N TRP A 7 7.670 0.022 -1.680 1.00 40.13 N ATOM 83 CA TRP A 7 8.138 1.399 -1.793 1.00 15.11 C ATOM 84 C TRP A 7 7.682 2.023 -3.107 1.00 71.24 C ATOM 85 O TRP A 7 8.195 3.062 -3.524 1.00 65.52 O ATOM 86 CB TRP A 7 9.663 1.451 -1.691 1.00 12.41 C ATOM 87 CG TRP A 7 10.192 2.823 -1.399 1.00 32.15 C ATOM 88 CD1 TRP A 7 10.887 3.632 -2.251 1.00 42.10 C ATOM 89 CD2 TRP A 7 10.070 3.544 -0.168 1.00 14.13 C ATOM 90 NE1 TRP A 7 11.205 4.813 -1.624 1.00 73.02 N ATOM 91 CE2 TRP A 7 10.714 4.784 -0.346 1.00 13.22 C ATOM 92 CE3 TRP A 7 9.477 3.264 1.066 1.00 1.25 C ATOM 93 CZ2 TRP A 7 10.781 5.739 0.665 1.00 45.31 C ATOM 94 CZ3 TRP A 7 9.546 4.213 2.069 1.00 55.13 C ATOM 95 CH2 TRP A 7 10.193 5.439 1.863 1.00 30.32 C ATOM 0 H TRP A 7 8.115 -0.629 -2.327 1.00 40.13 H new ATOM 0 HA TRP A 7 7.707 1.972 -0.972 1.00 15.11 H new ATOM 0 HB2 TRP A 7 9.991 0.768 -0.907 1.00 12.41 H new ATOM 0 HB3 TRP A 7 10.095 1.094 -2.626 1.00 12.41 H new ATOM 0 HD1 TRP A 7 11.149 3.381 -3.268 1.00 42.10 H new ATOM 0 HE1 TRP A 7 11.723 5.586 -2.043 1.00 73.02 H new ATOM 0 HE3 TRP A 7 8.974 2.323 1.233 1.00 1.25 H new ATOM 0 HZ2 TRP A 7 11.280 6.684 0.509 1.00 45.31 H new ATOM 0 HZ3 TRP A 7 9.094 4.006 3.028 1.00 55.13 H new ATOM 0 HH2 TRP A 7 10.228 6.161 2.666 1.00 30.32 H new ATOM 106 N CYS A 8 6.715 1.384 -3.757 1.00 31.51 N ATOM 107 CA CYS A 8 6.190 1.875 -5.025 1.00 13.52 C ATOM 108 C CYS A 8 5.498 3.223 -4.841 1.00 2.31 C ATOM 109 O CYS A 8 6.015 4.259 -5.260 1.00 52.05 O ATOM 110 CB CYS A 8 5.209 0.864 -5.622 1.00 21.05 C ATOM 111 SG CYS A 8 3.619 0.761 -4.739 1.00 74.04 S ATOM 0 H CYS A 8 6.279 0.524 -3.426 1.00 31.51 H new ATOM 0 HA CYS A 8 7.028 2.006 -5.710 1.00 13.52 H new ATOM 0 HB2 CYS A 8 5.018 1.129 -6.662 1.00 21.05 H new ATOM 0 HB3 CYS A 8 5.676 -0.121 -5.625 1.00 21.05 H new TER 116 CYS A 8