USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 hydrogens (0 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 Single : A 1 ALA N :NH3+ 167:sc= -0.21 (180deg=-0.447) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.482 3.881 4.527 1.00 0.00 N ATOM 2 CA ALA A 1 2.091 4.462 3.216 1.00 0.00 C ATOM 3 C ALA A 1 1.994 3.382 2.145 1.00 0.00 C ATOM 4 O ALA A 1 2.263 3.634 0.970 1.00 0.00 O ATOM 5 CB ALA A 1 3.086 5.534 2.797 1.00 0.00 C ATOM 0 H1 ALA A 1 2.754 4.645 5.178 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.679 3.355 4.927 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.287 3.236 4.395 1.00 0.00 H new ATOM 0 HA ALA A 1 1.107 4.917 3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.788 5.951 1.835 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.105 6.326 3.546 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.079 5.094 2.709 1.00 0.00 H new ATOM 13 N CYS A 2 1.619 2.174 2.561 1.00 0.00 N ATOM 14 CA CYS A 2 1.493 1.047 1.653 1.00 0.00 C ATOM 15 C CYS A 2 0.640 1.409 0.437 1.00 0.00 C ATOM 16 O CYS A 2 0.198 2.548 0.289 1.00 0.00 O ATOM 17 CB CYS A 2 0.879 -0.165 2.369 1.00 0.00 C ATOM 18 SG CYS A 2 0.425 0.081 4.123 1.00 0.00 S ATOM 0 H CYS A 2 1.396 1.954 3.532 1.00 0.00 H new ATOM 0 HA CYS A 2 2.496 0.790 1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.014 -0.470 1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.586 -0.992 2.311 1.00 0.00 H new ATOM 23 N LEU A 3 0.410 0.427 -0.430 1.00 0.00 N ATOM 24 CA LEU A 3 -0.390 0.640 -1.631 1.00 0.00 C ATOM 25 C LEU A 3 -1.790 1.138 -1.275 1.00 0.00 C ATOM 26 O LEU A 3 -2.150 1.214 -0.100 1.00 0.00 O ATOM 27 CB LEU A 3 -0.481 -0.656 -2.442 1.00 0.00 C ATOM 28 CG LEU A 3 0.436 -0.718 -3.664 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.863 -1.036 -3.244 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.072 -1.751 -4.659 1.00 0.00 C ATOM 0 H LEU A 3 0.766 -0.523 -0.323 1.00 0.00 H new ATOM 0 HA LEU A 3 0.100 1.404 -2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.246 -1.495 -1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.511 -0.789 -2.772 1.00 0.00 H new ATOM 0 HG LEU A 3 0.431 0.258 -4.149 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.502 -1.076 -4.126 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.225 -0.260 -2.569 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.886 -2.000 -2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.592 -1.782 -5.523 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.096 -2.732 -4.185 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.077 -1.480 -4.984 1.00 0.00 H new ATOM 42 N PRO A 4 -2.600 1.485 -2.290 1.00 0.00 N ATOM 43 CA PRO A 4 -3.967 1.976 -2.079 1.00 0.00 C ATOM 44 C PRO A 4 -4.833 0.958 -1.351 1.00 0.00 C ATOM 45 O PRO A 4 -5.753 1.317 -0.616 1.00 0.00 O ATOM 46 CB PRO A 4 -4.495 2.200 -3.501 1.00 0.00 C ATOM 47 CG PRO A 4 -3.277 2.325 -4.348 1.00 0.00 C ATOM 48 CD PRO A 4 -2.255 1.424 -3.721 1.00 0.00 C ATOM 0 HA PRO A 4 -3.986 2.872 -1.459 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.118 1.367 -3.826 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.109 3.099 -3.557 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.483 2.028 -5.376 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.925 3.356 -4.378 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.319 0.408 -4.110 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.239 1.773 -3.907 1.00 0.00 H new ATOM 56 N TRP A 5 -4.531 -0.315 -1.568 1.00 0.00 N ATOM 57 CA TRP A 5 -5.276 -1.401 -0.943 1.00 0.00 C ATOM 58 C TRP A 5 -4.401 -2.157 0.051 1.00 0.00 C ATOM 59 O TRP A 5 -4.617 -3.342 0.307 1.00 0.00 O ATOM 60 CB TRP A 5 -5.804 -2.361 -2.012 1.00 0.00 C ATOM 61 CG TRP A 5 -4.875 -2.525 -3.178 1.00 0.00 C ATOM 62 CD1 TRP A 5 -3.587 -2.972 -3.141 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.159 -2.233 -4.551 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.054 -2.985 -4.407 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.000 -2.536 -5.290 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.282 -1.750 -5.227 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.933 -2.370 -6.671 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -6.215 -1.585 -6.598 1.00 0.00 C ATOM 69 CH2 TRP A 5 -5.048 -1.895 -7.307 1.00 0.00 C ATOM 0 H TRP A 5 -3.771 -0.623 -2.175 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.119 -0.971 -0.402 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.981 -3.336 -1.558 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.766 -1.998 -2.372 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.062 -3.272 -2.246 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.108 -3.281 -4.650 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.187 -1.510 -4.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.034 -2.607 -7.220 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.077 -1.211 -7.131 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.027 -1.756 -8.378 1.00 0.00 H new ATOM 80 N SER A 6 -3.413 -1.464 0.610 1.00 0.00 N ATOM 81 CA SER A 6 -2.504 -2.070 1.576 1.00 0.00 C ATOM 82 C SER A 6 -1.723 -3.217 0.945 1.00 0.00 C ATOM 83 O SER A 6 -2.197 -4.353 0.897 1.00 0.00 O ATOM 84 CB SER A 6 -3.280 -2.574 2.792 1.00 0.00 C ATOM 85 OG SER A 6 -2.438 -2.679 3.927 1.00 0.00 O ATOM 0 H SER A 6 -3.222 -0.482 0.410 1.00 0.00 H new ATOM 0 HA SER A 6 -1.795 -1.307 1.897 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.104 -1.894 3.008 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.719 -3.547 2.570 1.00 0.00 H new ATOM 0 HG SER A 6 -2.959 -3.002 4.692 1.00 0.00 H new ATOM 91 N ASP A 7 -0.524 -2.912 0.462 1.00 0.00 N ATOM 92 CA ASP A 7 0.328 -3.915 -0.166 1.00 0.00 C ATOM 93 C ASP A 7 1.772 -3.430 -0.235 1.00 0.00 C ATOM 94 O ASP A 7 2.064 -2.408 -0.857 1.00 0.00 O ATOM 95 CB ASP A 7 -0.182 -4.240 -1.571 1.00 0.00 C ATOM 96 CG ASP A 7 0.455 -5.492 -2.142 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.037 -6.599 -1.841 1.00 0.00 O ATOM 98 OD2 ASP A 7 1.447 -5.364 -2.890 1.00 0.00 O ATOM 0 H ASP A 7 -0.119 -1.976 0.493 1.00 0.00 H new ATOM 0 HA ASP A 7 0.295 -4.819 0.442 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.264 -4.367 -1.541 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.022 -3.398 -2.232 1.00 0.00 H new ATOM 103 N GLY A 8 2.670 -4.168 0.409 1.00 0.00 N ATOM 104 CA GLY A 8 4.072 -3.795 0.409 1.00 0.00 C ATOM 105 C GLY A 8 4.492 -3.118 1.702 1.00 0.00 C ATOM 106 O GLY A 8 4.010 -3.479 2.776 1.00 0.00 O ATOM 0 H GLY A 8 2.452 -5.017 0.930 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.682 -4.685 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.267 -3.125 -0.428 1.00 0.00 H new ATOM 110 N PRO A 9 5.396 -2.126 1.632 1.00 0.00 N ATOM 111 CA PRO A 9 5.870 -1.406 2.819 1.00 0.00 C ATOM 112 C PRO A 9 4.795 -0.506 3.419 1.00 0.00 C ATOM 113 O PRO A 9 4.232 0.347 2.733 1.00 0.00 O ATOM 114 CB PRO A 9 7.032 -0.566 2.285 1.00 0.00 C ATOM 115 CG PRO A 9 6.726 -0.374 0.840 1.00 0.00 C ATOM 116 CD PRO A 9 6.026 -1.628 0.395 1.00 0.00 C ATOM 0 HA PRO A 9 6.152 -2.087 3.622 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.102 0.389 2.805 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.986 -1.075 2.424 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.094 0.501 0.688 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.638 -0.212 0.266 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.286 -1.422 -0.378 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.726 -2.353 -0.019 1.00 0.00 H new ATOM 124 N CYS A 10 4.516 -0.702 4.704 1.00 0.00 N ATOM 125 CA CYS A 10 3.508 0.093 5.397 1.00 0.00 C ATOM 126 C CYS A 10 4.160 1.052 6.387 1.00 0.00 C ATOM 127 O CYS A 10 3.857 2.262 6.325 1.00 0.00 O ATOM 128 CB CYS A 10 2.521 -0.819 6.128 1.00 0.00 C ATOM 129 SG CYS A 10 1.230 -1.532 5.058 1.00 0.00 S ATOM 130 OXT CYS A 10 4.967 0.586 7.218 1.00 0.00 O ATOM 0 H CYS A 10 4.973 -1.404 5.286 1.00 0.00 H new ATOM 0 HA CYS A 10 2.968 0.678 4.653 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.075 -1.630 6.600 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.043 -0.252 6.927 1.00 0.00 H new TER 135 CYS A 10