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 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.175 0.932 0.463 1.00 0.00 N ATOM 24 CA LEU A 3 -0.180 1.116 -0.940 1.00 0.00 C ATOM 25 C LEU A 3 -1.627 1.591 -1.072 1.00 0.00 C ATOM 26 O LEU A 3 -2.388 1.565 -0.105 1.00 0.00 O ATOM 27 CB LEU A 3 0.024 -0.192 -1.714 1.00 0.00 C ATOM 28 CG LEU A 3 1.362 -0.329 -2.456 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.221 0.124 -3.900 1.00 0.00 C ATOM 30 CD2 LEU A 3 2.465 0.459 -1.758 1.00 0.00 C ATOM 0 HA LEU A 3 0.472 1.880 -1.364 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.069 -1.024 -1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.784 -0.293 -2.439 1.00 0.00 H new ATOM 0 HG LEU A 3 1.642 -1.382 -2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.179 0.020 -4.409 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.474 -0.490 -4.403 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.909 1.168 -3.925 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.399 0.342 -2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.193 1.514 -1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.592 0.085 -0.742 1.00 0.00 H new ATOM 42 N PRO A 4 -2.026 2.038 -2.276 1.00 0.00 N ATOM 43 CA PRO A 4 -3.388 2.524 -2.529 1.00 0.00 C ATOM 44 C PRO A 4 -4.456 1.528 -2.092 1.00 0.00 C ATOM 45 O PRO A 4 -5.584 1.911 -1.779 1.00 0.00 O ATOM 46 CB PRO A 4 -3.422 2.708 -4.047 1.00 0.00 C ATOM 47 CG PRO A 4 -2.003 2.938 -4.431 1.00 0.00 C ATOM 48 CD PRO A 4 -1.184 2.106 -3.485 1.00 0.00 C ATOM 0 HA PRO A 4 -3.604 3.433 -1.968 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.829 1.827 -4.544 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.051 3.552 -4.330 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.825 2.644 -5.465 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.742 3.993 -4.350 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.983 1.115 -3.892 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.218 2.567 -3.277 1.00 0.00 H new ATOM 56 N TRP A 5 -4.098 0.250 -2.079 1.00 0.00 N ATOM 57 CA TRP A 5 -5.031 -0.800 -1.686 1.00 0.00 C ATOM 58 C TRP A 5 -4.346 -1.837 -0.800 1.00 0.00 C ATOM 59 O TRP A 5 -4.430 -3.039 -1.053 1.00 0.00 O ATOM 60 CB TRP A 5 -5.620 -1.478 -2.927 1.00 0.00 C ATOM 61 CG TRP A 5 -4.640 -1.619 -4.053 1.00 0.00 C ATOM 62 CD1 TRP A 5 -3.592 -2.490 -4.123 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.615 -0.862 -5.269 1.00 0.00 C ATOM 64 NE1 TRP A 5 -2.918 -2.323 -5.308 1.00 0.00 N ATOM 65 CE2 TRP A 5 -3.526 -1.330 -6.029 1.00 0.00 C ATOM 66 CE3 TRP A 5 -5.408 0.165 -5.789 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.212 -0.805 -7.280 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -5.095 0.684 -7.031 1.00 0.00 C ATOM 69 CH2 TRP A 5 -4.005 0.198 -7.764 1.00 0.00 C ATOM 0 H TRP A 5 -3.169 -0.085 -2.336 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.837 -0.340 -1.115 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.989 -2.466 -2.651 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.479 -0.902 -3.273 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.331 -3.206 -3.358 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.098 -2.853 -5.603 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.250 0.546 -5.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.372 -1.177 -7.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -5.701 1.477 -7.443 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.786 0.624 -8.732 1.00 0.00 H new ATOM 80 N SER A 6 -3.668 -1.363 0.240 1.00 0.00 N ATOM 81 CA SER A 6 -2.969 -2.249 1.164 1.00 0.00 C ATOM 82 C SER A 6 -1.931 -3.090 0.428 1.00 0.00 C ATOM 83 O SER A 6 -2.266 -4.087 -0.212 1.00 0.00 O ATOM 84 CB SER A 6 -3.965 -3.161 1.882 1.00 0.00 C ATOM 85 OG SER A 6 -3.311 -3.982 2.833 1.00 0.00 O ATOM 0 H SER A 6 -3.588 -0.371 0.464 1.00 0.00 H new ATOM 0 HA SER A 6 -2.456 -1.633 1.902 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.723 -2.556 2.379 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.482 -3.785 1.153 1.00 0.00 H new ATOM 0 HG SER A 6 -3.970 -4.554 3.279 1.00 0.00 H new ATOM 91 N ASP A 7 -0.670 -2.681 0.523 1.00 0.00 N ATOM 92 CA ASP A 7 0.417 -3.392 -0.133 1.00 0.00 C ATOM 93 C ASP A 7 1.750 -2.705 0.140 1.00 0.00 C ATOM 94 O ASP A 7 1.862 -1.484 0.039 1.00 0.00 O ATOM 95 CB ASP A 7 0.170 -3.475 -1.641 1.00 0.00 C ATOM 96 CG ASP A 7 -0.369 -4.828 -2.065 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.056 -5.829 -1.388 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.103 -4.885 -3.073 1.00 0.00 O ATOM 0 H ASP A 7 -0.377 -1.858 1.050 1.00 0.00 H new ATOM 0 HA ASP A 7 0.456 -4.403 0.273 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.536 -2.698 -1.934 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.102 -3.276 -2.171 1.00 0.00 H new ATOM 103 N GLY A 8 2.754 -3.498 0.489 1.00 0.00 N ATOM 104 CA GLY A 8 4.070 -2.954 0.772 1.00 0.00 C ATOM 105 C GLY A 8 4.089 -2.089 2.018 1.00 0.00 C ATOM 106 O GLY A 8 3.038 -1.679 2.508 1.00 0.00 O ATOM 0 H GLY A 8 2.681 -4.511 0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.779 -3.773 0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.406 -2.364 -0.081 1.00 0.00 H new ATOM 110 N PRO A 9 5.284 -1.793 2.558 1.00 0.00 N ATOM 111 CA PRO A 9 5.425 -0.967 3.760 1.00 0.00 C ATOM 112 C PRO A 9 5.135 0.505 3.488 1.00 0.00 C ATOM 113 O PRO A 9 4.647 0.864 2.416 1.00 0.00 O ATOM 114 CB PRO A 9 6.891 -1.159 4.149 1.00 0.00 C ATOM 115 CG PRO A 9 7.582 -1.470 2.867 1.00 0.00 C ATOM 116 CD PRO A 9 6.591 -2.240 2.037 1.00 0.00 C ATOM 0 HA PRO A 9 4.720 -1.256 4.540 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.299 -0.260 4.612 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.007 -1.969 4.869 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.890 -0.556 2.358 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.484 -2.057 3.042 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.697 -2.017 0.975 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.722 -3.316 2.151 1.00 0.00 H new ATOM 124 N CYS A 10 5.440 1.354 4.465 1.00 0.00 N ATOM 125 CA CYS A 10 5.213 2.788 4.330 1.00 0.00 C ATOM 126 C CYS A 10 6.507 3.512 3.973 1.00 0.00 C ATOM 127 O CYS A 10 7.552 2.837 3.871 1.00 0.00 O ATOM 128 CB CYS A 10 4.637 3.359 5.627 1.00 0.00 C ATOM 129 SG CYS A 10 2.944 2.795 6.001 1.00 0.00 S ATOM 130 OXT CYS A 10 6.463 4.748 3.798 1.00 0.00 O ATOM 0 H CYS A 10 5.845 1.073 5.358 1.00 0.00 H new ATOM 0 HA CYS A 10 4.496 2.943 3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.291 3.084 6.454 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.641 4.447 5.566 1.00 0.00 H new ATOM 0 HG CYS A 10 2.545 3.329 7.117 1.00 0.00 H new