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 1.093 -0.949 -2.202 1.00 64.22 N ATOM 2 CA GLY A 1 2.092 -0.114 -1.560 1.00 71.24 C ATOM 3 C GLY A 1 2.186 1.263 -2.187 1.00 33.10 C ATOM 4 O GLY A 1 1.170 1.922 -2.411 1.00 31.11 O ATOM 0 H1 GLY A 1 1.067 -1.879 -1.737 1.00 64.22 H new ATOM 0 H2 GLY A 1 0.160 -0.497 -2.123 1.00 64.22 H new ATOM 0 H3 GLY A 1 1.335 -1.070 -3.206 1.00 64.22 H new ATOM 0 HA2 GLY A 1 1.851 -0.012 -0.502 1.00 71.24 H new ATOM 0 HA3 GLY A 1 3.064 -0.604 -1.620 1.00 71.24 H new ATOM 8 N CYS A 2 3.408 1.701 -2.470 1.00 21.44 N ATOM 9 CA CYS A 2 3.632 3.009 -3.072 1.00 1.10 C ATOM 10 C CYS A 2 4.318 2.873 -4.428 1.00 52.44 C ATOM 11 O CYS A 2 4.975 1.875 -4.723 1.00 21.35 O ATOM 12 CB CYS A 2 4.480 3.882 -2.145 1.00 11.32 C ATOM 13 SG CYS A 2 3.517 5.073 -1.159 1.00 13.41 S ATOM 0 H CYS A 2 4.259 1.168 -2.292 1.00 21.44 H new ATOM 0 HA CYS A 2 2.662 3.484 -3.221 1.00 1.10 H new ATOM 0 HB2 CYS A 2 5.041 3.237 -1.469 1.00 11.32 H new ATOM 0 HB3 CYS A 2 5.209 4.428 -2.744 1.00 11.32 H new ATOM 18 N PRO A 3 4.162 3.902 -5.276 1.00 22.45 N ATOM 19 CA PRO A 3 3.382 5.095 -4.937 1.00 14.34 C ATOM 20 C PRO A 3 1.881 4.870 -5.092 1.00 5.22 C ATOM 21 O PRO A 3 1.482 3.890 -5.718 1.00 32.55 O ATOM 22 CB PRO A 3 3.873 6.138 -5.944 1.00 11.12 C ATOM 23 CG PRO A 3 5.065 5.515 -6.583 1.00 63.33 C ATOM 24 CD PRO A 3 4.736 3.978 -6.630 1.00 31.04 C ATOM 0 HA PRO A 3 3.519 5.389 -3.897 1.00 14.34 H new ATOM 0 HB2 PRO A 3 3.104 6.369 -6.681 1.00 11.12 H new ATOM 0 HB3 PRO A 3 4.133 7.074 -5.450 1.00 11.12 H new ATOM 0 HG2 PRO A 3 5.232 5.915 -7.583 1.00 63.33 H new ATOM 0 HG3 PRO A 3 5.970 5.709 -6.007 1.00 63.33 H new ATOM 0 HD2 PRO A 3 4.030 3.709 -7.416 1.00 31.04 H new ATOM 0 HD3 PRO A 3 5.617 3.350 -6.764 1.00 31.04 H new HETATM 32 N DTR A 4 1.093 5.772 -4.526 1.00 53.23 N HETATM 33 CA DTR A 4 -0.353 5.659 -4.610 1.00 55.43 C HETATM 34 CB DTR A 4 -0.884 6.339 -5.874 1.00 61.13 C HETATM 35 CG DTR A 4 -0.413 5.687 -7.176 1.00 5.22 C HETATM 36 CD1 DTR A 4 -0.710 4.467 -7.642 1.00 72.33 C HETATM 37 NE1 DTR A 4 -0.098 4.226 -8.855 1.00 64.33 N HETATM 38 CE2 DTR A 4 0.636 5.360 -9.183 1.00 54.14 C HETATM 39 CZ2 DTR A 4 1.429 5.611 -10.310 1.00 33.55 C HETATM 40 CH2 DTR A 4 2.054 6.862 -10.365 1.00 13.12 C HETATM 41 CZ3 DTR A 4 1.865 7.772 -9.331 1.00 41.34 C HETATM 42 CE3 DTR A 4 1.076 7.537 -8.199 1.00 52.42 C HETATM 43 CD2 DTR A 4 0.458 6.275 -8.165 1.00 63.24 C HETATM 44 C DTR A 4 -0.948 6.239 -3.325 1.00 54.25 C HETATM 45 O DTR A 4 -1.778 7.149 -3.343 1.00 23.11 O HETATM 0 HZ3 DTR A 4 2.367 8.737 -9.407 1.00 41.34 H new HETATM 0 HZ2 DTR A 4 1.553 4.872 -11.101 1.00 33.55 H new HETATM 0 HH2 DTR A 4 2.686 7.122 -11.214 1.00 13.12 H new HETATM 0 HE3 DTR A 4 0.951 8.275 -7.406 1.00 52.42 H new HETATM 0 HE1 DTR A 4 -0.171 3.373 -9.409 1.00 64.33 H new HETATM 0 HD1 DTR A 4 -1.354 3.754 -7.128 1.00 72.33 H new HETATM 0 HB3 DTR A 4 -1.974 6.330 -5.849 1.00 61.13 H new HETATM 0 HB2 DTR A 4 -0.574 7.384 -5.870 1.00 61.13 H new HETATM 0 HA DTR A 4 -0.654 4.615 -4.693 1.00 55.43 H new ATOM 56 N ASP A 5 -0.503 5.688 -2.202 1.00 2.01 N ATOM 57 CA ASP A 5 -0.972 6.131 -0.894 1.00 55.03 C ATOM 58 C ASP A 5 -0.839 7.644 -0.753 1.00 10.10 C ATOM 59 O ASP A 5 -0.079 8.295 -1.471 1.00 32.42 O ATOM 60 CB ASP A 5 -0.188 5.431 0.217 1.00 53.41 C ATOM 61 CG ASP A 5 -0.805 4.104 0.613 1.00 3.21 C ATOM 62 OD1 ASP A 5 -2.040 3.965 0.494 1.00 2.13 O ATOM 63 OD2 ASP A 5 -0.052 3.205 1.043 1.00 70.32 O ATOM 0 H ASP A 5 0.182 4.933 -2.171 1.00 2.01 H new ATOM 0 HA ASP A 5 -2.026 5.867 -0.805 1.00 55.03 H new ATOM 0 HB2 ASP A 5 0.838 5.267 -0.114 1.00 53.41 H new ATOM 0 HB3 ASP A 5 -0.141 6.082 1.090 1.00 53.41 H new ATOM 68 N PRO A 6 -1.595 8.219 0.194 1.00 54.33 N ATOM 69 CA PRO A 6 -1.580 9.662 0.451 1.00 4.41 C ATOM 70 C PRO A 6 -0.174 10.187 0.724 1.00 52.20 C ATOM 71 O PRO A 6 0.090 11.382 0.587 1.00 73.32 O ATOM 72 CB PRO A 6 -2.457 9.810 1.697 1.00 42.13 C ATOM 73 CG PRO A 6 -2.316 8.513 2.415 1.00 20.33 C ATOM 74 CD PRO A 6 -2.524 7.505 1.086 1.00 3.12 C ATOM 0 HA PRO A 6 -1.935 10.233 -0.407 1.00 4.41 H new ATOM 0 HB2 PRO A 6 -2.127 10.644 2.317 1.00 42.13 H new ATOM 0 HB3 PRO A 6 -3.496 10.004 1.429 1.00 42.13 H new ATOM 0 HG2 PRO A 6 -1.345 8.393 2.895 1.00 20.33 H new ATOM 0 HG3 PRO A 6 -3.073 8.366 3.186 1.00 20.33 H new ATOM 0 HD2 PRO A 6 -2.233 6.472 1.277 1.00 3.12 H new ATOM 0 HD3 PRO A 6 -3.549 7.484 0.716 1.00 3.12 H new ATOM 82 N TRP A 7 0.723 9.288 1.110 1.00 23.21 N ATOM 83 CA TRP A 7 2.103 9.661 1.402 1.00 53.22 C ATOM 84 C TRP A 7 2.990 9.468 0.177 1.00 54.44 C ATOM 85 O TRP A 7 4.207 9.326 0.295 1.00 31.43 O ATOM 86 CB TRP A 7 2.640 8.834 2.571 1.00 42.40 C ATOM 87 CG TRP A 7 3.106 9.670 3.725 1.00 43.03 C ATOM 88 CD1 TRP A 7 4.256 9.506 4.444 1.00 52.33 C ATOM 89 CD2 TRP A 7 2.432 10.798 4.293 1.00 5.20 C ATOM 90 NE1 TRP A 7 4.337 10.465 5.425 1.00 61.21 N ATOM 91 CE2 TRP A 7 3.231 11.270 5.353 1.00 44.11 C ATOM 92 CE3 TRP A 7 1.233 11.457 4.009 1.00 44.04 C ATOM 93 CZ2 TRP A 7 2.867 12.368 6.127 1.00 3.42 C ATOM 94 CZ3 TRP A 7 0.873 12.547 4.778 1.00 23.22 C ATOM 95 CH2 TRP A 7 1.688 12.994 5.827 1.00 41.33 C ATOM 0 H TRP A 7 0.520 8.295 1.228 1.00 23.21 H new ATOM 0 HA TRP A 7 2.118 10.716 1.675 1.00 53.22 H new ATOM 0 HB2 TRP A 7 1.860 8.155 2.915 1.00 42.40 H new ATOM 0 HB3 TRP A 7 3.468 8.217 2.221 1.00 42.40 H new ATOM 0 HD1 TRP A 7 4.993 8.736 4.268 1.00 52.33 H new ATOM 0 HE1 TRP A 7 5.098 10.562 6.098 1.00 61.21 H new ATOM 0 HE3 TRP A 7 0.599 11.120 3.202 1.00 44.04 H new ATOM 0 HZ2 TRP A 7 3.493 12.714 6.936 1.00 3.42 H new ATOM 0 HZ3 TRP A 7 -0.052 13.063 4.567 1.00 23.22 H new ATOM 0 HH2 TRP A 7 1.379 13.849 6.410 1.00 41.33 H new ATOM 106 N CYS A 8 2.373 9.465 -1.000 1.00 52.54 N ATOM 107 CA CYS A 8 3.106 9.290 -2.248 1.00 42.01 C ATOM 108 C CYS A 8 2.427 10.043 -3.389 1.00 4.35 C ATOM 109 O CYS A 8 3.022 10.931 -3.999 1.00 44.51 O ATOM 110 CB CYS A 8 3.213 7.804 -2.596 1.00 44.14 C ATOM 111 SG CYS A 8 4.452 6.898 -1.615 1.00 62.12 S ATOM 0 H CYS A 8 1.366 9.582 -1.115 1.00 52.54 H new ATOM 0 HA CYS A 8 4.107 9.698 -2.112 1.00 42.01 H new ATOM 0 HB2 CYS A 8 2.239 7.337 -2.452 1.00 44.14 H new ATOM 0 HB3 CYS A 8 3.460 7.706 -3.653 1.00 44.14 H new TER 116 CYS A 8