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+ -134:sc= 0.0215 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 13.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 45.03 C ATOM 3 C GLY A 1 1.664 -1.135 -2.165 1.00 42.40 C ATOM 4 O GLY A 1 0.507 -1.557 -2.167 1.00 4.10 O ATOM 0 H1 GLY A 1 1.003 0.965 0.210 1.00 13.00 H new ATOM 0 H2 GLY A 1 0.509 -0.633 -0.084 1.00 13.00 H new ATOM 0 H3 GLY A 1 1.946 -0.332 0.770 1.00 13.00 H new ATOM 0 HA2 GLY A 1 1.914 0.951 -1.758 1.00 45.03 H new ATOM 0 HA3 GLY A 1 3.137 -0.074 -1.033 1.00 45.03 H new ATOM 8 N CYS A 2 2.616 -1.630 -2.949 1.00 72.00 N ATOM 9 CA CYS A 2 2.351 -2.722 -3.878 1.00 34.13 C ATOM 10 C CYS A 2 3.095 -3.986 -3.457 1.00 73.33 C ATOM 11 O CYS A 2 4.120 -3.936 -2.777 1.00 72.33 O ATOM 12 CB CYS A 2 2.761 -2.324 -5.297 1.00 10.43 C ATOM 13 SG CYS A 2 2.204 -0.662 -5.793 1.00 3.53 S ATOM 0 H CYS A 2 3.578 -1.292 -2.959 1.00 72.00 H new ATOM 0 HA CYS A 2 1.281 -2.928 -3.861 1.00 34.13 H new ATOM 0 HB2 CYS A 2 3.847 -2.370 -5.376 1.00 10.43 H new ATOM 0 HB3 CYS A 2 2.359 -3.055 -5.999 1.00 10.43 H new ATOM 18 N PRO A 3 2.568 -5.148 -3.871 1.00 75.22 N ATOM 19 CA PRO A 3 3.165 -6.448 -3.550 1.00 45.44 C ATOM 20 C PRO A 3 4.485 -6.674 -4.279 1.00 65.14 C ATOM 21 O PRO A 3 4.477 -6.859 -5.495 1.00 42.14 O ATOM 22 CB PRO A 3 2.112 -7.450 -4.028 1.00 20.42 C ATOM 23 CG PRO A 3 1.358 -6.730 -5.092 1.00 65.22 C ATOM 24 CD PRO A 3 1.348 -5.283 -4.685 1.00 15.22 C ATOM 0 HA PRO A 3 3.406 -6.536 -2.491 1.00 45.44 H new ATOM 0 HB2 PRO A 3 2.576 -8.357 -4.416 1.00 20.42 H new ATOM 0 HB3 PRO A 3 1.455 -7.752 -3.213 1.00 20.42 H new ATOM 0 HG2 PRO A 3 1.835 -6.859 -6.064 1.00 65.22 H new ATOM 0 HG3 PRO A 3 0.343 -7.117 -5.181 1.00 65.22 H new ATOM 0 HD2 PRO A 3 1.368 -4.622 -5.551 1.00 15.22 H new ATOM 0 HD3 PRO A 3 0.454 -5.033 -4.114 1.00 15.22 H new HETATM 32 N DTR A 4 5.578 -6.656 -3.530 1.00 44.25 N HETATM 33 CA DTR A 4 6.891 -6.861 -4.118 1.00 5.32 C HETATM 34 CB DTR A 4 7.710 -7.859 -3.296 1.00 51.42 C HETATM 35 CG DTR A 4 7.558 -9.312 -3.751 1.00 2.40 C HETATM 36 CD1 DTR A 4 6.426 -9.989 -3.983 1.00 72.51 C HETATM 37 NE1 DTR A 4 6.685 -11.285 -4.381 1.00 74.22 N HETATM 38 CE2 DTR A 4 8.065 -11.445 -4.405 1.00 2.03 C HETATM 39 CZ2 DTR A 4 8.824 -12.573 -4.741 1.00 14.30 C HETATM 40 CH2 DTR A 4 10.215 -12.431 -4.671 1.00 14.14 C HETATM 41 CZ3 DTR A 4 10.764 -11.215 -4.282 1.00 2.30 C HETATM 42 CE3 DTR A 4 10.020 -10.078 -3.943 1.00 21.33 C HETATM 43 CD2 DTR A 4 8.626 -10.244 -4.021 1.00 22.13 C HETATM 44 C DTR A 4 7.569 -5.495 -4.248 1.00 25.31 C HETATM 45 O DTR A 4 8.795 -5.374 -4.260 1.00 15.43 O HETATM 0 HZ3 DTR A 4 11.851 -11.141 -4.238 1.00 2.30 H new HETATM 0 HZ2 DTR A 4 8.357 -13.511 -5.041 1.00 14.30 H new HETATM 0 HH2 DTR A 4 10.864 -13.270 -4.920 1.00 14.14 H new HETATM 0 HE3 DTR A 4 10.485 -9.139 -3.643 1.00 21.33 H new HETATM 0 HE1 DTR A 4 5.991 -11.995 -4.615 1.00 74.22 H new HETATM 0 HD1 DTR A 4 5.426 -9.569 -3.872 1.00 72.51 H new HETATM 0 HB3 DTR A 4 8.763 -7.581 -3.349 1.00 51.42 H new HETATM 0 HB2 DTR A 4 7.413 -7.783 -2.250 1.00 51.42 H new HETATM 0 HA DTR A 4 6.805 -7.303 -5.111 1.00 5.32 H new HETATM 0 H DTR A 4 5.317 -7.153 -2.678 1.00 44.25 H new ATOM 56 N ASP A 5 6.739 -4.463 -4.346 1.00 30.11 N ATOM 57 CA ASP A 5 7.230 -3.096 -4.475 1.00 22.11 C ATOM 58 C ASP A 5 6.559 -2.179 -3.457 1.00 22.21 C ATOM 59 O ASP A 5 5.635 -1.430 -3.774 1.00 21.10 O ATOM 60 CB ASP A 5 6.983 -2.574 -5.891 1.00 74.11 C ATOM 61 CG ASP A 5 7.857 -1.383 -6.230 1.00 53.30 C ATOM 62 OD1 ASP A 5 8.198 -0.616 -5.306 1.00 3.03 O ATOM 63 OD2 ASP A 5 8.199 -1.216 -7.420 1.00 35.52 O ATOM 0 H ASP A 5 5.722 -4.547 -4.339 1.00 30.11 H new ATOM 0 HA ASP A 5 8.302 -3.102 -4.280 1.00 22.11 H new ATOM 0 HB2 ASP A 5 7.170 -3.374 -6.608 1.00 74.11 H new ATOM 0 HB3 ASP A 5 5.935 -2.293 -5.994 1.00 74.11 H new ATOM 68 N PRO A 6 7.033 -2.239 -2.204 1.00 21.04 N ATOM 69 CA PRO A 6 6.493 -1.421 -1.113 1.00 62.23 C ATOM 70 C PRO A 6 6.831 0.057 -1.275 1.00 63.11 C ATOM 71 O PRO A 6 6.327 0.903 -0.537 1.00 34.11 O ATOM 72 CB PRO A 6 7.177 -1.993 0.131 1.00 31.01 C ATOM 73 CG PRO A 6 8.442 -2.596 -0.375 1.00 34.21 C ATOM 74 CD PRO A 6 8.133 -3.109 -1.754 1.00 72.13 C ATOM 0 HA PRO A 6 5.404 -1.461 -1.074 1.00 62.23 H new ATOM 0 HB2 PRO A 6 7.377 -1.214 0.867 1.00 31.01 H new ATOM 0 HB3 PRO A 6 6.550 -2.739 0.619 1.00 31.01 H new ATOM 0 HG2 PRO A 6 9.243 -1.857 -0.404 1.00 34.21 H new ATOM 0 HG3 PRO A 6 8.777 -3.404 0.276 1.00 34.21 H new ATOM 0 HD2 PRO A 6 8.998 -3.036 -2.413 1.00 72.13 H new ATOM 0 HD3 PRO A 6 7.834 -4.157 -1.735 1.00 72.13 H new ATOM 82 N TRP A 7 7.687 0.360 -2.244 1.00 52.35 N ATOM 83 CA TRP A 7 8.092 1.738 -2.503 1.00 34.51 C ATOM 84 C TRP A 7 7.526 2.231 -3.830 1.00 1.31 C ATOM 85 O TRP A 7 7.969 3.248 -4.365 1.00 64.34 O ATOM 86 CB TRP A 7 9.617 1.849 -2.511 1.00 40.42 C ATOM 87 CG TRP A 7 10.210 1.983 -1.141 1.00 43.44 C ATOM 88 CD1 TRP A 7 11.134 1.160 -0.564 1.00 64.13 C ATOM 89 CD2 TRP A 7 9.918 3.000 -0.177 1.00 4.51 C ATOM 90 NE1 TRP A 7 11.435 1.604 0.701 1.00 75.20 N ATOM 91 CE2 TRP A 7 10.703 2.732 0.962 1.00 35.21 C ATOM 92 CE3 TRP A 7 9.073 4.113 -0.165 1.00 72.12 C ATOM 93 CZ2 TRP A 7 10.663 3.535 2.099 1.00 63.12 C ATOM 94 CZ3 TRP A 7 9.035 4.909 0.964 1.00 72.21 C ATOM 95 CH2 TRP A 7 9.826 4.617 2.083 1.00 44.42 C ATOM 0 H TRP A 7 8.114 -0.329 -2.863 1.00 52.35 H new ATOM 0 HA TRP A 7 7.694 2.365 -1.705 1.00 34.51 H new ATOM 0 HB2 TRP A 7 10.036 0.967 -2.996 1.00 40.42 H new ATOM 0 HB3 TRP A 7 9.908 2.711 -3.111 1.00 40.42 H new ATOM 0 HD1 TRP A 7 11.565 0.288 -1.033 1.00 64.13 H new ATOM 0 HE1 TRP A 7 12.096 1.165 1.342 1.00 75.20 H new ATOM 0 HE3 TRP A 7 8.460 4.347 -1.023 1.00 72.12 H new ATOM 0 HZ2 TRP A 7 11.271 3.311 2.963 1.00 63.12 H new ATOM 0 HZ3 TRP A 7 8.384 5.771 0.984 1.00 72.21 H new ATOM 0 HH2 TRP A 7 9.774 5.259 2.950 1.00 44.42 H new ATOM 106 N CYS A 8 6.545 1.506 -4.356 1.00 52.34 N ATOM 107 CA CYS A 8 5.918 1.870 -5.621 1.00 43.34 C ATOM 108 C CYS A 8 5.189 3.205 -5.503 1.00 15.23 C ATOM 109 O CYS A 8 4.865 3.651 -4.402 1.00 22.14 O ATOM 110 CB CYS A 8 4.941 0.780 -6.063 1.00 34.51 C ATOM 111 SG CYS A 8 3.417 0.699 -5.067 1.00 50.55 S ATOM 0 H CYS A 8 6.167 0.662 -3.926 1.00 52.34 H new ATOM 0 HA CYS A 8 6.703 1.970 -6.371 1.00 43.34 H new ATOM 0 HB2 CYS A 8 4.672 0.949 -7.106 1.00 34.51 H new ATOM 0 HB3 CYS A 8 5.445 -0.185 -6.016 1.00 34.51 H new TER 116 CYS A 8