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+ -115:sc= 0.0637 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.830 0.331 -0.701 1.00 52.10 N ATOM 2 CA GLY A 1 2.032 -0.295 -1.220 1.00 54.15 C ATOM 3 C GLY A 1 1.727 -1.442 -2.164 1.00 12.33 C ATOM 4 O GLY A 1 0.610 -1.961 -2.181 1.00 25.30 O ATOM 0 H1 GLY A 1 0.773 1.311 -1.045 1.00 52.10 H new ATOM 0 H2 GLY A 1 -0.005 -0.199 -1.024 1.00 52.10 H new ATOM 0 H3 GLY A 1 0.859 0.330 0.339 1.00 52.10 H new ATOM 0 HA2 GLY A 1 2.631 0.452 -1.742 1.00 54.15 H new ATOM 0 HA3 GLY A 1 2.634 -0.663 -0.389 1.00 54.15 H new ATOM 8 N CYS A 2 2.720 -1.837 -2.952 1.00 65.41 N ATOM 9 CA CYS A 2 2.554 -2.929 -3.904 1.00 54.55 C ATOM 10 C CYS A 2 3.404 -4.132 -3.508 1.00 4.41 C ATOM 11 O CYS A 2 4.420 -4.007 -2.823 1.00 51.30 O ATOM 12 CB CYS A 2 2.930 -2.466 -5.313 1.00 44.33 C ATOM 13 SG CYS A 2 2.233 -0.848 -5.776 1.00 14.21 S ATOM 0 H CYS A 2 3.650 -1.417 -2.951 1.00 65.41 H new ATOM 0 HA CYS A 2 1.506 -3.229 -3.894 1.00 54.55 H new ATOM 0 HB2 CYS A 2 4.016 -2.417 -5.390 1.00 44.33 H new ATOM 0 HB3 CYS A 2 2.593 -3.213 -6.031 1.00 44.33 H new ATOM 18 N PRO A 3 2.982 -5.326 -3.948 1.00 74.01 N ATOM 19 CA PRO A 3 3.690 -6.575 -3.652 1.00 41.23 C ATOM 20 C PRO A 3 5.026 -6.670 -4.381 1.00 4.32 C ATOM 21 O PRO A 3 5.037 -6.828 -5.601 1.00 13.24 O ATOM 22 CB PRO A 3 2.729 -7.655 -4.155 1.00 23.33 C ATOM 23 CG PRO A 3 1.918 -6.981 -5.207 1.00 32.34 C ATOM 24 CD PRO A 3 1.780 -5.549 -4.769 1.00 34.31 C ATOM 0 HA PRO A 3 3.936 -6.663 -2.594 1.00 41.23 H new ATOM 0 HB2 PRO A 3 3.271 -8.510 -4.560 1.00 23.33 H new ATOM 0 HB3 PRO A 3 2.098 -8.030 -3.349 1.00 23.33 H new ATOM 0 HG2 PRO A 3 2.407 -7.046 -6.179 1.00 32.34 H new ATOM 0 HG3 PRO A 3 0.941 -7.454 -5.309 1.00 32.34 H new ATOM 0 HD2 PRO A 3 1.744 -4.870 -5.621 1.00 34.31 H new ATOM 0 HD3 PRO A 3 0.867 -5.390 -4.196 1.00 34.31 H new HETATM 32 N DTR A 4 6.112 -6.573 -3.627 1.00 51.14 N HETATM 33 CA DTR A 4 7.439 -6.650 -4.214 1.00 1.12 C HETATM 34 CB DTR A 4 8.340 -7.590 -3.411 1.00 33.44 C HETATM 35 CG DTR A 4 7.800 -9.017 -3.291 1.00 22.12 C HETATM 36 CD1 DTR A 4 6.894 -9.486 -2.422 1.00 73.14 C HETATM 37 NE1 DTR A 4 6.656 -10.831 -2.617 1.00 74.41 N HETATM 38 CE2 DTR A 4 7.458 -11.247 -3.673 1.00 42.02 C HETATM 39 CZ2 DTR A 4 7.580 -12.517 -4.251 1.00 0.44 C HETATM 40 CH2 DTR A 4 8.482 -12.632 -5.316 1.00 35.15 C HETATM 41 CZ3 DTR A 4 9.194 -11.516 -5.739 1.00 73.12 C HETATM 42 CE3 DTR A 4 9.084 -10.241 -5.173 1.00 15.43 C HETATM 43 CD2 DTR A 4 8.173 -10.148 -4.106 1.00 32.54 C HETATM 44 C DTR A 4 7.996 -5.228 -4.312 1.00 31.11 C HETATM 45 O DTR A 4 9.206 -5.000 -4.316 1.00 73.04 O HETATM 0 HZ3 DTR A 4 9.887 -11.643 -6.571 1.00 73.12 H new HETATM 0 HZ2 DTR A 4 7.004 -13.370 -3.891 1.00 0.44 H new HETATM 0 HH2 DTR A 4 8.625 -13.593 -5.811 1.00 35.15 H new HETATM 0 HE3 DTR A 4 9.659 -9.387 -5.531 1.00 15.43 H new HETATM 0 HE1 DTR A 4 6.010 -11.413 -2.084 1.00 74.41 H new HETATM 0 HD1 DTR A 4 6.407 -8.881 -1.657 1.00 73.14 H new HETATM 0 HB3 DTR A 4 9.323 -7.623 -3.880 1.00 33.44 H new HETATM 0 HB2 DTR A 4 8.477 -7.179 -2.411 1.00 33.44 H new HETATM 0 HA DTR A 4 7.393 -7.076 -5.216 1.00 1.12 H new HETATM 0 H DTR A 4 5.894 -7.109 -2.787 1.00 51.14 H new ATOM 56 N ASP A 5 7.079 -4.270 -4.391 1.00 72.31 N ATOM 57 CA ASP A 5 7.449 -2.863 -4.489 1.00 24.22 C ATOM 58 C ASP A 5 6.698 -2.030 -3.455 1.00 72.32 C ATOM 59 O ASP A 5 5.713 -1.358 -3.761 1.00 51.31 O ATOM 60 CB ASP A 5 7.162 -2.335 -5.895 1.00 13.41 C ATOM 61 CG ASP A 5 8.117 -2.895 -6.931 1.00 12.44 C ATOM 62 OD1 ASP A 5 9.199 -2.301 -7.123 1.00 54.32 O ATOM 63 OD2 ASP A 5 7.783 -3.927 -7.548 1.00 31.20 O ATOM 0 H ASP A 5 6.074 -4.442 -4.389 1.00 72.31 H new ATOM 0 HA ASP A 5 8.517 -2.779 -4.289 1.00 24.22 H new ATOM 0 HB2 ASP A 5 6.139 -2.589 -6.173 1.00 13.41 H new ATOM 0 HB3 ASP A 5 7.231 -1.247 -5.892 1.00 13.41 H new ATOM 68 N PRO A 6 7.171 -2.076 -2.201 1.00 11.51 N ATOM 69 CA PRO A 6 6.558 -1.331 -1.096 1.00 62.45 C ATOM 70 C PRO A 6 6.767 0.174 -1.225 1.00 71.43 C ATOM 71 O PRO A 6 6.188 0.956 -0.472 1.00 1.51 O ATOM 72 CB PRO A 6 7.285 -1.868 0.139 1.00 30.21 C ATOM 73 CG PRO A 6 8.599 -2.348 -0.373 1.00 21.00 C ATOM 74 CD PRO A 6 8.341 -2.856 -1.764 1.00 73.15 C ATOM 0 HA PRO A 6 5.477 -1.466 -1.064 1.00 62.45 H new ATOM 0 HB2 PRO A 6 7.414 -1.090 0.892 1.00 30.21 H new ATOM 0 HB3 PRO A 6 6.724 -2.676 0.608 1.00 30.21 H new ATOM 0 HG2 PRO A 6 9.332 -1.542 -0.382 1.00 21.00 H new ATOM 0 HG3 PRO A 6 9.001 -3.137 0.262 1.00 21.00 H new ATOM 0 HD2 PRO A 6 9.199 -2.693 -2.417 1.00 73.15 H new ATOM 0 HD3 PRO A 6 8.135 -3.926 -1.769 1.00 73.15 H new ATOM 82 N TRP A 7 7.596 0.571 -2.184 1.00 12.14 N ATOM 83 CA TRP A 7 7.880 1.984 -2.411 1.00 21.52 C ATOM 84 C TRP A 7 7.276 2.455 -3.729 1.00 43.10 C ATOM 85 O TRP A 7 7.631 3.518 -4.241 1.00 35.34 O ATOM 86 CB TRP A 7 9.390 2.227 -2.411 1.00 0.40 C ATOM 87 CG TRP A 7 9.999 2.180 -1.043 1.00 5.45 C ATOM 88 CD1 TRP A 7 10.935 1.293 -0.592 1.00 41.40 C ATOM 89 CD2 TRP A 7 9.714 3.057 0.053 1.00 21.32 C ATOM 90 NE1 TRP A 7 11.248 1.565 0.718 1.00 45.41 N ATOM 91 CE2 TRP A 7 10.514 2.643 1.137 1.00 72.04 C ATOM 92 CE3 TRP A 7 8.863 4.152 0.224 1.00 32.41 C ATOM 93 CZ2 TRP A 7 10.484 3.286 2.371 1.00 23.13 C ATOM 94 CZ3 TRP A 7 8.834 4.788 1.450 1.00 5.32 C ATOM 95 CH2 TRP A 7 9.641 4.355 2.511 1.00 64.15 C ATOM 0 H TRP A 7 8.083 -0.064 -2.816 1.00 12.14 H new ATOM 0 HA TRP A 7 7.427 2.556 -1.601 1.00 21.52 H new ATOM 0 HB2 TRP A 7 9.871 1.479 -3.041 1.00 0.40 H new ATOM 0 HB3 TRP A 7 9.594 3.200 -2.859 1.00 0.40 H new ATOM 0 HD1 TRP A 7 11.366 0.495 -1.179 1.00 41.40 H new ATOM 0 HE1 TRP A 7 11.919 1.048 1.287 1.00 45.41 H new ATOM 0 HE3 TRP A 7 8.239 4.495 -0.588 1.00 32.41 H new ATOM 0 HZ2 TRP A 7 11.105 2.953 3.190 1.00 23.13 H new ATOM 0 HZ3 TRP A 7 8.178 5.634 1.593 1.00 5.32 H new ATOM 0 HH2 TRP A 7 9.597 4.875 3.457 1.00 64.15 H new ATOM 106 N CYS A 8 6.363 1.659 -4.275 1.00 12.33 N ATOM 107 CA CYS A 8 5.709 1.995 -5.534 1.00 45.00 C ATOM 108 C CYS A 8 4.865 3.257 -5.389 1.00 15.42 C ATOM 109 O CYS A 8 5.121 4.266 -6.047 1.00 15.25 O ATOM 110 CB CYS A 8 4.833 0.833 -6.004 1.00 33.53 C ATOM 111 SG CYS A 8 3.319 0.598 -5.018 1.00 73.42 S ATOM 0 H CYS A 8 6.059 0.776 -3.865 1.00 12.33 H new ATOM 0 HA CYS A 8 6.483 2.181 -6.278 1.00 45.00 H new ATOM 0 HB2 CYS A 8 4.554 1.000 -7.044 1.00 33.53 H new ATOM 0 HB3 CYS A 8 5.419 -0.085 -5.974 1.00 33.53 H new TER 116 CYS A 8