USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot -23:sc= 0.735 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 -0.210 1.194 0.199 1.00 0.00 N ATOM 24 CA LEU A 3 -1.344 1.492 -0.670 1.00 0.00 C ATOM 25 C LEU A 3 -2.603 0.765 -0.198 1.00 0.00 C ATOM 26 O LEU A 3 -2.521 -0.301 0.413 1.00 0.00 O ATOM 27 CB LEU A 3 -1.026 1.100 -2.114 1.00 0.00 C ATOM 28 CG LEU A 3 0.259 1.707 -2.682 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.967 0.712 -3.588 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.049 2.992 -3.436 1.00 0.00 C ATOM 0 HA LEU A 3 -1.529 2.565 -0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.953 0.014 -2.172 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.861 1.398 -2.748 1.00 0.00 H new ATOM 0 HG LEU A 3 0.924 1.945 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.878 1.163 -3.982 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.221 -0.182 -3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.310 0.441 -4.414 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.875 3.411 -3.834 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.733 2.777 -4.257 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.511 3.710 -2.758 1.00 0.00 H new ATOM 42 N PRO A 4 -3.789 1.335 -0.477 1.00 0.00 N ATOM 43 CA PRO A 4 -5.069 0.737 -0.079 1.00 0.00 C ATOM 44 C PRO A 4 -5.246 -0.674 -0.628 1.00 0.00 C ATOM 45 O PRO A 4 -5.516 -1.614 0.120 1.00 0.00 O ATOM 46 CB PRO A 4 -6.114 1.678 -0.688 1.00 0.00 C ATOM 47 CG PRO A 4 -5.399 2.969 -0.885 1.00 0.00 C ATOM 48 CD PRO A 4 -3.976 2.605 -1.201 1.00 0.00 C ATOM 0 HA PRO A 4 -5.147 0.636 1.004 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.493 1.288 -1.633 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.971 1.798 -0.025 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.845 3.543 -1.697 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.455 3.587 0.011 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.819 2.485 -2.273 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.279 3.370 -0.860 1.00 0.00 H new ATOM 56 N TRP A 5 -5.090 -0.816 -1.940 1.00 0.00 N ATOM 57 CA TRP A 5 -5.231 -2.118 -2.591 1.00 0.00 C ATOM 58 C TRP A 5 -3.884 -2.831 -2.698 1.00 0.00 C ATOM 59 O TRP A 5 -3.773 -3.870 -3.349 1.00 0.00 O ATOM 60 CB TRP A 5 -5.859 -1.973 -3.986 1.00 0.00 C ATOM 61 CG TRP A 5 -5.646 -0.630 -4.620 1.00 0.00 C ATOM 62 CD1 TRP A 5 -6.611 0.255 -5.008 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.390 -0.018 -4.938 1.00 0.00 C ATOM 64 NE1 TRP A 5 -6.033 1.378 -5.548 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.670 1.235 -5.517 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.056 -0.407 -4.790 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.666 2.099 -5.946 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.060 0.452 -5.216 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.369 1.692 -5.788 1.00 0.00 C ATOM 0 H TRP A 5 -4.866 -0.049 -2.574 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.894 -2.721 -1.971 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.445 -2.741 -4.640 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.930 -2.161 -3.911 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.674 0.095 -4.905 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -6.536 2.187 -5.913 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.807 -1.362 -4.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.902 3.056 -6.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.026 0.161 -5.106 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.568 2.340 -6.111 1.00 0.00 H new ATOM 80 N SER A 6 -2.863 -2.270 -2.053 1.00 0.00 N ATOM 81 CA SER A 6 -1.527 -2.855 -2.074 1.00 0.00 C ATOM 82 C SER A 6 -0.650 -2.224 -0.998 1.00 0.00 C ATOM 83 O SER A 6 0.350 -1.572 -1.299 1.00 0.00 O ATOM 84 CB SER A 6 -0.884 -2.668 -3.450 1.00 0.00 C ATOM 85 OG SER A 6 -1.631 -3.326 -4.459 1.00 0.00 O ATOM 0 H SER A 6 -2.937 -1.410 -1.509 1.00 0.00 H new ATOM 0 HA SER A 6 -1.617 -3.922 -1.870 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.815 -1.605 -3.680 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.134 -3.058 -3.435 1.00 0.00 H new ATOM 0 HG SER A 6 -2.168 -4.040 -4.056 1.00 0.00 H new ATOM 91 N ASP A 7 -1.037 -2.419 0.261 1.00 0.00 N ATOM 92 CA ASP A 7 -0.293 -1.865 1.392 1.00 0.00 C ATOM 93 C ASP A 7 1.211 -2.078 1.228 1.00 0.00 C ATOM 94 O ASP A 7 1.954 -1.128 0.982 1.00 0.00 O ATOM 95 CB ASP A 7 -0.770 -2.485 2.712 1.00 0.00 C ATOM 96 CG ASP A 7 -1.178 -3.941 2.572 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.279 -4.802 2.474 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.396 -4.217 2.560 1.00 0.00 O ATOM 0 H ASP A 7 -1.862 -2.957 0.525 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.485 -0.792 1.416 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.026 -2.406 3.452 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.616 -1.912 3.091 1.00 0.00 H new ATOM 103 N GLY A 8 1.652 -3.324 1.362 1.00 0.00 N ATOM 104 CA GLY A 8 3.064 -3.627 1.224 1.00 0.00 C ATOM 105 C GLY A 8 3.848 -3.325 2.488 1.00 0.00 C ATOM 106 O GLY A 8 3.269 -3.235 3.571 1.00 0.00 O ATOM 0 H GLY A 8 1.058 -4.128 1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.183 -4.680 0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.477 -3.050 0.397 1.00 0.00 H new ATOM 110 N PRO A 9 5.177 -3.160 2.382 1.00 0.00 N ATOM 111 CA PRO A 9 6.030 -2.864 3.536 1.00 0.00 C ATOM 112 C PRO A 9 5.840 -1.440 4.046 1.00 0.00 C ATOM 113 O PRO A 9 6.474 -0.505 3.557 1.00 0.00 O ATOM 114 CB PRO A 9 7.445 -3.050 2.986 1.00 0.00 C ATOM 115 CG PRO A 9 7.321 -2.772 1.528 1.00 0.00 C ATOM 116 CD PRO A 9 5.951 -3.248 1.129 1.00 0.00 C ATOM 0 HA PRO A 9 5.801 -3.504 4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.148 -2.366 3.462 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.811 -4.061 3.167 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.439 -1.708 1.322 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.095 -3.294 0.964 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.521 -2.622 0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.977 -4.267 0.744 1.00 0.00 H new ATOM 124 N CYS A 10 4.964 -1.281 5.033 1.00 0.00 N ATOM 125 CA CYS A 10 4.691 0.030 5.610 1.00 0.00 C ATOM 126 C CYS A 10 5.909 0.556 6.363 1.00 0.00 C ATOM 127 O CYS A 10 7.026 0.064 6.098 1.00 0.00 O ATOM 128 CB CYS A 10 3.487 -0.044 6.550 1.00 0.00 C ATOM 129 SG CYS A 10 1.939 -0.557 5.737 1.00 0.00 S ATOM 130 OXT CYS A 10 5.735 1.455 7.212 1.00 0.00 O ATOM 0 H CYS A 10 4.431 -2.044 5.450 1.00 0.00 H new ATOM 0 HA CYS A 10 4.464 0.719 4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.711 -0.743 7.355 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.337 0.933 7.009 1.00 0.00 H new ATOM 0 HG CYS A 10 0.980 -0.592 6.613 1.00 0.00 H new