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 1.230 0.285 -0.055 1.00 10.22 N ATOM 2 CA GLY A 1 1.961 0.031 -1.283 1.00 13.33 C ATOM 3 C GLY A 1 2.102 1.273 -2.140 1.00 64.04 C ATOM 4 O GLY A 1 1.171 1.658 -2.847 1.00 54.04 O ATOM 0 H1 GLY A 1 1.160 -0.594 0.496 1.00 10.22 H new ATOM 0 H2 GLY A 1 1.730 1.005 0.504 1.00 10.22 H new ATOM 0 H3 GLY A 1 0.275 0.626 -0.284 1.00 10.22 H new ATOM 0 HA2 GLY A 1 2.952 -0.353 -1.040 1.00 13.33 H new ATOM 0 HA3 GLY A 1 1.449 -0.744 -1.853 1.00 13.33 H new ATOM 8 N CYS A 2 3.271 1.903 -2.078 1.00 54.10 N ATOM 9 CA CYS A 2 3.531 3.110 -2.853 1.00 44.00 C ATOM 10 C CYS A 2 4.126 2.764 -4.215 1.00 42.00 C ATOM 11 O CYS A 2 4.707 1.697 -4.414 1.00 22.25 O ATOM 12 CB CYS A 2 4.481 4.036 -2.090 1.00 53.10 C ATOM 13 SG CYS A 2 3.646 5.399 -1.215 1.00 24.53 S ATOM 0 H CYS A 2 4.053 1.597 -1.499 1.00 54.10 H new ATOM 0 HA CYS A 2 2.582 3.623 -3.010 1.00 44.00 H new ATOM 0 HB2 CYS A 2 5.045 3.446 -1.367 1.00 53.10 H new ATOM 0 HB3 CYS A 2 5.203 4.456 -2.791 1.00 53.10 H new ATOM 18 N PRO A 3 3.979 3.687 -5.177 1.00 11.33 N ATOM 19 CA PRO A 3 3.289 4.961 -4.952 1.00 73.13 C ATOM 20 C PRO A 3 1.772 4.814 -4.999 1.00 14.22 C ATOM 21 O PRO A 3 1.280 3.791 -5.473 1.00 44.13 O ATOM 22 CB PRO A 3 3.777 5.837 -6.108 1.00 51.53 C ATOM 23 CG PRO A 3 5.126 5.303 -6.446 1.00 31.15 C ATOM 24 CD PRO A 3 4.474 3.559 -6.558 1.00 22.35 C ATOM 0 HA PRO A 3 3.504 5.373 -3.966 1.00 73.13 H new ATOM 0 HB2 PRO A 3 3.102 5.777 -6.962 1.00 51.53 H new ATOM 0 HB3 PRO A 3 3.828 6.886 -5.815 1.00 51.53 H new ATOM 0 HG2 PRO A 3 5.544 5.689 -7.376 1.00 31.15 H new ATOM 0 HG3 PRO A 3 5.878 5.454 -5.672 1.00 31.15 H new ATOM 0 HD2 PRO A 3 3.704 3.400 -7.313 1.00 22.35 H new ATOM 0 HD3 PRO A 3 5.232 2.790 -6.709 1.00 22.35 H new HETATM 32 N DTR A 4 1.070 5.827 -4.512 1.00 3.41 N HETATM 33 CA DTR A 4 -0.382 5.797 -4.505 1.00 53.30 C HETATM 34 CB DTR A 4 -0.949 6.390 -5.796 1.00 51.54 C HETATM 35 CG DTR A 4 -0.548 5.627 -7.060 1.00 54.03 C HETATM 36 CD1 DTR A 4 -0.916 4.393 -7.430 1.00 32.40 C HETATM 37 NE1 DTR A 4 -0.353 4.038 -8.639 1.00 21.22 N HETATM 38 CE2 DTR A 4 0.421 5.110 -9.067 1.00 63.22 C HETATM 39 CZ2 DTR A 4 1.190 5.242 -10.230 1.00 3.13 C HETATM 40 CH2 DTR A 4 1.870 6.455 -10.391 1.00 42.15 C HETATM 41 CZ3 DTR A 4 1.756 7.444 -9.421 1.00 74.31 C HETATM 42 CE3 DTR A 4 0.991 7.327 -8.254 1.00 4.12 C HETATM 43 CD2 DTR A 4 0.318 6.101 -8.113 1.00 13.11 C HETATM 44 C DTR A 4 -0.865 6.527 -3.250 1.00 5.31 C HETATM 45 O DTR A 4 -1.655 7.469 -3.306 1.00 54.10 O HETATM 0 HZ3 DTR A 4 2.300 8.375 -9.580 1.00 74.31 H new HETATM 0 HZ2 DTR A 4 1.255 4.444 -10.969 1.00 3.13 H new HETATM 0 HH2 DTR A 4 2.487 6.623 -11.274 1.00 42.15 H new HETATM 0 HE3 DTR A 4 0.923 8.124 -7.513 1.00 4.12 H new HETATM 0 HE1 DTR A 4 -0.481 3.152 -9.128 1.00 21.22 H new HETATM 0 HD1 DTR A 4 -1.577 3.750 -6.849 1.00 32.40 H new HETATM 0 HB3 DTR A 4 -2.037 6.412 -5.727 1.00 51.54 H new HETATM 0 HB2 DTR A 4 -0.615 7.424 -5.886 1.00 51.54 H new HETATM 0 HA DTR A 4 -0.746 4.770 -4.472 1.00 53.30 H new ATOM 56 N ASP A 5 -0.367 6.068 -2.107 1.00 44.01 N ATOM 57 CA ASP A 5 -0.728 6.658 -0.824 1.00 1.44 C ATOM 58 C ASP A 5 -0.523 8.170 -0.844 1.00 31.13 C ATOM 59 O ASP A 5 0.212 8.710 -1.670 1.00 44.40 O ATOM 60 CB ASP A 5 0.100 6.034 0.300 1.00 23.14 C ATOM 61 CG ASP A 5 -0.540 4.781 0.864 1.00 34.13 C ATOM 62 OD1 ASP A 5 -0.642 3.782 0.123 1.00 65.44 O ATOM 63 OD2 ASP A 5 -0.942 4.800 2.047 1.00 63.00 O ATOM 0 H ASP A 5 0.288 5.289 -2.043 1.00 44.01 H new ATOM 0 HA ASP A 5 -1.783 6.455 -0.643 1.00 1.44 H new ATOM 0 HB2 ASP A 5 1.094 5.793 -0.076 1.00 23.14 H new ATOM 0 HB3 ASP A 5 0.230 6.763 1.099 1.00 23.14 H new ATOM 68 N PRO A 6 -1.189 8.870 0.086 1.00 11.14 N ATOM 69 CA PRO A 6 -1.097 10.329 0.196 1.00 44.00 C ATOM 70 C PRO A 6 0.344 10.810 0.326 1.00 4.35 C ATOM 71 O PRO A 6 0.647 11.972 0.055 1.00 44.13 O ATOM 72 CB PRO A 6 -1.882 10.639 1.473 1.00 42.32 C ATOM 73 CG PRO A 6 -1.835 9.377 2.262 1.00 34.23 C ATOM 74 CD PRO A 6 -2.083 8.291 1.103 1.00 14.52 C ATOM 0 HA PRO A 6 -1.485 10.830 -0.691 1.00 44.00 H new ATOM 0 HB2 PRO A 6 -1.433 11.466 2.023 1.00 42.32 H new ATOM 0 HB3 PRO A 6 -2.909 10.926 1.247 1.00 42.32 H new ATOM 0 HG2 PRO A 6 -0.877 9.237 2.762 1.00 34.23 H new ATOM 0 HG3 PRO A 6 -2.605 9.342 3.033 1.00 34.23 H new ATOM 0 HD2 PRO A 6 -1.795 7.282 1.397 1.00 14.52 H new ATOM 0 HD3 PRO A 6 -3.123 8.245 0.779 1.00 14.52 H new ATOM 82 N TRP A 7 1.228 9.911 0.743 1.00 30.30 N ATOM 83 CA TRP A 7 2.638 10.245 0.909 1.00 61.52 C ATOM 84 C TRP A 7 3.432 9.893 -0.345 1.00 12.04 C ATOM 85 O TRP A 7 4.648 9.707 -0.290 1.00 32.13 O ATOM 86 CB TRP A 7 3.219 9.509 2.118 1.00 54.40 C ATOM 87 CG TRP A 7 2.828 10.122 3.429 1.00 22.41 C ATOM 88 CD1 TRP A 7 3.221 11.336 3.916 1.00 32.30 C ATOM 89 CD2 TRP A 7 1.970 9.548 4.421 1.00 21.31 C ATOM 90 NE1 TRP A 7 2.658 11.551 5.151 1.00 25.01 N ATOM 91 CE2 TRP A 7 1.886 10.469 5.483 1.00 2.51 C ATOM 92 CE3 TRP A 7 1.263 8.346 4.515 1.00 52.20 C ATOM 93 CZ2 TRP A 7 1.125 10.224 6.623 1.00 53.44 C ATOM 94 CZ3 TRP A 7 0.508 8.104 5.647 1.00 53.33 C ATOM 95 CH2 TRP A 7 0.443 9.040 6.688 1.00 73.11 C ATOM 0 H TRP A 7 0.994 8.945 0.972 1.00 30.30 H new ATOM 0 HA TRP A 7 2.714 11.320 1.075 1.00 61.52 H new ATOM 0 HB2 TRP A 7 2.887 8.471 2.097 1.00 54.40 H new ATOM 0 HB3 TRP A 7 4.306 9.498 2.040 1.00 54.40 H new ATOM 0 HD1 TRP A 7 3.877 12.025 3.406 1.00 32.30 H new ATOM 0 HE1 TRP A 7 2.793 12.382 5.727 1.00 25.01 H new ATOM 0 HE3 TRP A 7 1.306 7.619 3.717 1.00 52.20 H new ATOM 0 HZ2 TRP A 7 1.075 10.943 7.427 1.00 53.44 H new ATOM 0 HZ3 TRP A 7 -0.041 7.178 5.731 1.00 53.33 H new ATOM 0 HH2 TRP A 7 -0.157 8.822 7.559 1.00 73.11 H new ATOM 106 N CYS A 8 2.737 9.804 -1.474 1.00 22.31 N ATOM 107 CA CYS A 8 3.377 9.474 -2.742 1.00 10.23 C ATOM 108 C CYS A 8 2.655 10.146 -3.906 1.00 42.31 C ATOM 109 O CYS A 8 3.146 10.149 -5.035 1.00 63.30 O ATOM 110 CB CYS A 8 3.398 7.958 -2.947 1.00 44.24 C ATOM 111 SG CYS A 8 4.651 7.090 -1.950 1.00 4.21 S ATOM 0 H CYS A 8 1.730 9.956 -1.537 1.00 22.31 H new ATOM 0 HA CYS A 8 4.402 9.844 -2.711 1.00 10.23 H new ATOM 0 HB2 CYS A 8 2.414 7.556 -2.705 1.00 44.24 H new ATOM 0 HB3 CYS A 8 3.578 7.747 -4.001 1.00 44.24 H new TER 116 CYS A 8