USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.191 -0.716 0.010 1.00 15.33 N ATOM 2 CA GLY A 1 2.086 -0.287 -1.372 1.00 51.02 C ATOM 3 C GLY A 1 1.784 -1.436 -2.314 1.00 44.31 C ATOM 4 O GLY A 1 0.649 -1.908 -2.386 1.00 43.44 O ATOM 0 H1 GLY A 1 2.398 0.105 0.614 1.00 15.33 H new ATOM 0 H2 GLY A 1 1.293 -1.148 0.309 1.00 15.33 H new ATOM 0 H3 GLY A 1 2.957 -1.414 0.100 1.00 15.33 H new ATOM 0 HA2 GLY A 1 1.301 0.465 -1.457 1.00 51.02 H new ATOM 0 HA3 GLY A 1 3.019 0.190 -1.673 1.00 51.02 H new ATOM 8 N CYS A 2 2.802 -1.886 -3.040 1.00 22.52 N ATOM 9 CA CYS A 2 2.641 -2.985 -3.984 1.00 62.50 C ATOM 10 C CYS A 2 3.417 -4.216 -3.523 1.00 73.43 C ATOM 11 O CYS A 2 4.397 -4.123 -2.785 1.00 44.40 O ATOM 12 CB CYS A 2 3.114 -2.563 -5.376 1.00 42.32 C ATOM 13 SG CYS A 2 2.512 -0.925 -5.901 1.00 31.52 S ATOM 0 H CYS A 2 3.747 -1.506 -2.992 1.00 22.52 H new ATOM 0 HA CYS A 2 1.582 -3.240 -4.029 1.00 62.50 H new ATOM 0 HB2 CYS A 2 4.204 -2.560 -5.392 1.00 42.32 H new ATOM 0 HB3 CYS A 2 2.786 -3.308 -6.101 1.00 42.32 H new ATOM 18 N PRO A 3 2.968 -5.399 -3.969 1.00 31.20 N ATOM 19 CA PRO A 3 3.605 -6.671 -3.616 1.00 60.52 C ATOM 20 C PRO A 3 4.974 -6.835 -4.268 1.00 10.41 C ATOM 21 O PRO A 3 5.044 -7.015 -5.483 1.00 24.24 O ATOM 22 CB PRO A 3 2.628 -7.719 -4.155 1.00 71.05 C ATOM 23 CG PRO A 3 1.905 -7.029 -5.261 1.00 31.45 C ATOM 24 CD PRO A 3 1.804 -5.586 -4.852 1.00 44.30 C ATOM 0 HA PRO A 3 3.789 -6.750 -2.545 1.00 60.52 H new ATOM 0 HB2 PRO A 3 3.155 -8.602 -4.517 1.00 71.05 H new ATOM 0 HB3 PRO A 3 1.939 -8.054 -3.380 1.00 71.05 H new ATOM 0 HG2 PRO A 3 2.444 -7.131 -6.203 1.00 31.45 H new ATOM 0 HG3 PRO A 3 0.916 -7.462 -5.411 1.00 31.45 H new ATOM 0 HD2 PRO A 3 1.843 -4.920 -5.714 1.00 44.30 H new ATOM 0 HD3 PRO A 3 0.868 -5.380 -4.332 1.00 44.30 H new HETATM 32 N DTR A 4 6.020 -6.769 -3.457 1.00 52.21 N HETATM 33 CA DTR A 4 7.373 -6.911 -3.968 1.00 33.13 C HETATM 34 CB DTR A 4 8.187 -7.874 -3.101 1.00 43.43 C HETATM 35 CG DTR A 4 7.740 -9.333 -3.203 1.00 62.22 C HETATM 36 CD1 DTR A 4 7.257 -10.118 -2.230 1.00 64.13 C HETATM 37 NE1 DTR A 4 6.960 -11.381 -2.700 1.00 65.31 N HETATM 38 CE2 DTR A 4 7.272 -11.405 -4.054 1.00 44.05 C HETATM 39 CZ2 DTR A 4 7.152 -12.452 -4.976 1.00 32.11 C HETATM 40 CH2 DTR A 4 7.551 -12.175 -6.289 1.00 0.12 C HETATM 41 CZ3 DTR A 4 8.034 -10.912 -6.610 1.00 4.24 C HETATM 42 CE3 DTR A 4 8.161 -9.855 -5.701 1.00 2.34 C HETATM 43 CD2 DTR A 4 7.754 -10.156 -4.389 1.00 4.11 C HETATM 44 C DTR A 4 7.994 -5.516 -4.057 1.00 15.40 C HETATM 45 O DTR A 4 9.210 -5.338 -3.998 1.00 3.24 O HETATM 0 HZ3 DTR A 4 8.335 -10.732 -7.642 1.00 4.24 H new HETATM 0 HZ2 DTR A 4 6.768 -13.430 -4.687 1.00 32.11 H new HETATM 0 HH2 DTR A 4 7.483 -12.946 -7.056 1.00 0.12 H new HETATM 0 HE3 DTR A 4 8.545 -8.876 -5.988 1.00 2.34 H new HETATM 0 HE1 DTR A 4 6.581 -12.155 -2.154 1.00 65.31 H new HETATM 0 HD1 DTR A 4 7.116 -9.799 -1.197 1.00 64.13 H new HETATM 0 HB3 DTR A 4 9.237 -7.806 -3.387 1.00 43.43 H new HETATM 0 HB2 DTR A 4 8.119 -7.556 -2.061 1.00 43.43 H new HETATM 0 HA DTR A 4 7.365 -7.352 -4.965 1.00 33.13 H new HETATM 0 H DTR A 4 5.733 -7.281 -2.623 1.00 52.21 H new ATOM 56 N ASP A 5 7.124 -4.522 -4.202 1.00 75.31 N ATOM 57 CA ASP A 5 7.558 -3.134 -4.301 1.00 40.31 C ATOM 58 C ASP A 5 6.790 -2.253 -3.321 1.00 53.31 C ATOM 59 O ASP A 5 5.852 -1.545 -3.688 1.00 52.25 O ATOM 60 CB ASP A 5 7.367 -2.618 -5.728 1.00 54.32 C ATOM 61 CG ASP A 5 8.094 -1.310 -5.973 1.00 70.45 C ATOM 62 OD1 ASP A 5 8.707 -0.785 -5.021 1.00 64.50 O ATOM 63 OD2 ASP A 5 8.049 -0.812 -7.118 1.00 0.42 O ATOM 0 H ASP A 5 6.114 -4.652 -4.254 1.00 75.31 H new ATOM 0 HA ASP A 5 8.617 -3.091 -4.046 1.00 40.31 H new ATOM 0 HB2 ASP A 5 7.726 -3.367 -6.433 1.00 54.32 H new ATOM 0 HB3 ASP A 5 6.303 -2.481 -5.922 1.00 54.32 H new ATOM 68 N PRO A 6 7.194 -2.296 -2.043 1.00 23.50 N ATOM 69 CA PRO A 6 6.557 -1.509 -0.984 1.00 0.25 C ATOM 70 C PRO A 6 6.836 -0.016 -1.123 1.00 62.22 C ATOM 71 O PRO A 6 6.253 0.803 -0.413 1.00 74.23 O ATOM 72 CB PRO A 6 7.195 -2.055 0.297 1.00 53.54 C ATOM 73 CG PRO A 6 8.512 -2.598 -0.138 1.00 41.52 C ATOM 74 CD PRO A 6 8.305 -3.118 -1.534 1.00 4.22 C ATOM 0 HA PRO A 6 5.471 -1.599 -1.008 1.00 0.25 H new ATOM 0 HB2 PRO A 6 7.317 -1.271 1.044 1.00 53.54 H new ATOM 0 HB3 PRO A 6 6.576 -2.831 0.748 1.00 53.54 H new ATOM 0 HG2 PRO A 6 9.279 -1.823 -0.120 1.00 41.52 H new ATOM 0 HG3 PRO A 6 8.846 -3.393 0.529 1.00 41.52 H new ATOM 0 HD2 PRO A 6 9.202 -3.003 -2.143 1.00 4.22 H new ATOM 0 HD3 PRO A 6 8.053 -4.179 -1.535 1.00 4.22 H new ATOM 82 N TRP A 7 7.730 0.330 -2.042 1.00 25.11 N ATOM 83 CA TRP A 7 8.086 1.725 -2.274 1.00 42.25 C ATOM 84 C TRP A 7 7.575 2.198 -3.631 1.00 4.41 C ATOM 85 O TRP A 7 8.003 3.235 -4.139 1.00 53.50 O ATOM 86 CB TRP A 7 9.603 1.906 -2.195 1.00 51.33 C ATOM 87 CG TRP A 7 10.079 2.340 -0.842 1.00 45.12 C ATOM 88 CD1 TRP A 7 11.018 1.721 -0.066 1.00 54.13 C ATOM 89 CD2 TRP A 7 9.639 3.486 -0.105 1.00 43.04 C ATOM 90 NE1 TRP A 7 11.187 2.413 1.109 1.00 41.25 N ATOM 91 CE2 TRP A 7 10.354 3.500 1.109 1.00 53.44 C ATOM 92 CE3 TRP A 7 8.713 4.502 -0.354 1.00 10.44 C ATOM 93 CZ2 TRP A 7 10.168 4.491 2.070 1.00 61.35 C ATOM 94 CZ3 TRP A 7 8.530 5.484 0.601 1.00 14.33 C ATOM 95 CH2 TRP A 7 9.255 5.473 1.800 1.00 13.43 C ATOM 0 H TRP A 7 8.221 -0.336 -2.638 1.00 25.11 H new ATOM 0 HA TRP A 7 7.615 2.328 -1.498 1.00 42.25 H new ATOM 0 HB2 TRP A 7 10.088 0.966 -2.459 1.00 51.33 H new ATOM 0 HB3 TRP A 7 9.913 2.644 -2.935 1.00 51.33 H new ATOM 0 HD1 TRP A 7 11.549 0.820 -0.336 1.00 54.13 H new ATOM 0 HE1 TRP A 7 11.829 2.158 1.860 1.00 41.25 H new ATOM 0 HE3 TRP A 7 8.151 4.520 -1.276 1.00 10.44 H new ATOM 0 HZ2 TRP A 7 10.725 4.484 2.995 1.00 61.35 H new ATOM 0 HZ3 TRP A 7 7.816 6.274 0.420 1.00 14.33 H new ATOM 0 HH2 TRP A 7 9.090 6.256 2.526 1.00 13.43 H new ATOM 106 N CYS A 8 6.659 1.433 -4.213 1.00 74.31 N ATOM 107 CA CYS A 8 6.089 1.773 -5.511 1.00 43.42 C ATOM 108 C CYS A 8 5.293 3.073 -5.432 1.00 32.42 C ATOM 109 O CYS A 8 5.823 4.154 -5.689 1.00 70.51 O ATOM 110 CB CYS A 8 5.190 0.641 -6.010 1.00 61.33 C ATOM 111 SG CYS A 8 3.617 0.486 -5.104 1.00 42.04 S ATOM 0 H CYS A 8 6.295 0.572 -3.806 1.00 74.31 H new ATOM 0 HA CYS A 8 6.910 1.912 -6.215 1.00 43.42 H new ATOM 0 HB2 CYS A 8 4.974 0.802 -7.066 1.00 61.33 H new ATOM 0 HB3 CYS A 8 5.734 -0.300 -5.935 1.00 61.33 H new TER 116 CYS A 8