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+ 169:sc= -0.0388 (180deg=-0.23) USER MOD Single : A 6 SER OG : rot 180:sc= 0.013 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.942 4.648 2.553 1.00 0.00 N ATOM 2 CA ALA A 1 2.903 4.941 1.532 1.00 0.00 C ATOM 3 C ALA A 1 2.136 3.678 1.152 1.00 0.00 C ATOM 4 O ALA A 1 1.672 3.542 0.019 1.00 0.00 O ATOM 5 CB ALA A 1 3.540 5.563 0.298 1.00 0.00 C ATOM 0 H1 ALA A 1 4.568 5.472 2.658 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.485 4.442 3.464 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.501 3.824 2.253 1.00 0.00 H new ATOM 0 HA ALA A 1 2.195 5.650 1.961 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.769 5.773 -0.443 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.040 6.491 0.575 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.269 4.871 -0.123 1.00 0.00 H new ATOM 13 N CYS A 2 2.019 2.754 2.105 1.00 0.00 N ATOM 14 CA CYS A 2 1.323 1.492 1.892 1.00 0.00 C ATOM 15 C CYS A 2 0.071 1.682 1.036 1.00 0.00 C ATOM 16 O CYS A 2 -0.855 2.396 1.420 1.00 0.00 O ATOM 17 CB CYS A 2 0.940 0.846 3.233 1.00 0.00 C ATOM 18 SG CYS A 2 1.388 1.787 4.735 1.00 0.00 S ATOM 0 H CYS A 2 2.404 2.862 3.043 1.00 0.00 H new ATOM 0 HA CYS A 2 2.008 0.831 1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.138 0.682 3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.412 -0.135 3.289 1.00 0.00 H new ATOM 23 N LEU A 3 0.058 1.038 -0.125 1.00 0.00 N ATOM 24 CA LEU A 3 -1.071 1.129 -1.046 1.00 0.00 C ATOM 25 C LEU A 3 -2.370 0.688 -0.371 1.00 0.00 C ATOM 26 O LEU A 3 -2.442 -0.406 0.187 1.00 0.00 O ATOM 27 CB LEU A 3 -0.812 0.254 -2.273 1.00 0.00 C ATOM 28 CG LEU A 3 0.179 0.820 -3.294 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.385 1.434 -2.597 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.620 -0.273 -4.256 1.00 0.00 C ATOM 0 H LEU A 3 0.820 0.444 -0.453 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.176 2.170 -1.351 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.444 -0.715 -1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.762 0.076 -2.776 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.321 1.607 -3.860 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.074 1.829 -3.343 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.055 2.242 -1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.890 0.671 -2.004 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.325 0.140 -4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.101 -1.076 -3.698 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.249 -0.667 -4.782 1.00 0.00 H new ATOM 42 N PRO A 4 -3.424 1.526 -0.421 1.00 0.00 N ATOM 43 CA PRO A 4 -4.717 1.192 0.184 1.00 0.00 C ATOM 44 C PRO A 4 -5.316 -0.070 -0.422 1.00 0.00 C ATOM 45 O PRO A 4 -5.769 -0.965 0.292 1.00 0.00 O ATOM 46 CB PRO A 4 -5.598 2.404 -0.142 1.00 0.00 C ATOM 47 CG PRO A 4 -4.645 3.506 -0.451 1.00 0.00 C ATOM 48 CD PRO A 4 -3.448 2.847 -1.073 1.00 0.00 C ATOM 0 HA PRO A 4 -4.627 0.994 1.252 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.252 2.199 -0.990 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.240 2.663 0.700 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.092 4.230 -1.133 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.368 4.048 0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.550 2.762 -2.155 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.533 3.408 -0.883 1.00 0.00 H new ATOM 56 N TRP A 5 -5.311 -0.133 -1.748 1.00 0.00 N ATOM 57 CA TRP A 5 -5.849 -1.283 -2.466 1.00 0.00 C ATOM 58 C TRP A 5 -4.879 -2.463 -2.425 1.00 0.00 C ATOM 59 O TRP A 5 -5.260 -3.599 -2.705 1.00 0.00 O ATOM 60 CB TRP A 5 -6.155 -0.911 -3.921 1.00 0.00 C ATOM 61 CG TRP A 5 -5.117 -0.027 -4.545 1.00 0.00 C ATOM 62 CD1 TRP A 5 -3.766 -0.221 -4.540 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.345 1.194 -5.258 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.140 0.801 -5.212 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.088 1.682 -5.662 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.490 1.920 -5.597 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.944 2.863 -6.387 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -6.346 3.092 -6.316 1.00 0.00 C ATOM 69 CH2 TRP A 5 -5.082 3.553 -6.705 1.00 0.00 C ATOM 0 H TRP A 5 -4.939 0.601 -2.350 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.773 -1.581 -1.971 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.244 -1.824 -4.510 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.121 -0.409 -3.963 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.262 -1.056 -4.076 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.134 0.889 -5.353 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.469 1.572 -5.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.970 3.221 -6.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.224 3.662 -6.582 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.004 4.472 -7.267 1.00 0.00 H new ATOM 80 N SER A 6 -3.624 -2.189 -2.074 1.00 0.00 N ATOM 81 CA SER A 6 -2.609 -3.227 -1.998 1.00 0.00 C ATOM 82 C SER A 6 -1.931 -3.206 -0.629 1.00 0.00 C ATOM 83 O SER A 6 -2.570 -2.915 0.381 1.00 0.00 O ATOM 84 CB SER A 6 -1.583 -3.038 -3.120 1.00 0.00 C ATOM 85 OG SER A 6 -1.003 -4.275 -3.494 1.00 0.00 O ATOM 0 H SER A 6 -3.290 -1.255 -1.838 1.00 0.00 H new ATOM 0 HA SER A 6 -3.084 -4.200 -2.125 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.065 -2.583 -3.985 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.803 -2.351 -2.792 1.00 0.00 H new ATOM 0 HG SER A 6 -0.353 -4.128 -4.213 1.00 0.00 H new ATOM 91 N ASP A 7 -0.641 -3.517 -0.598 1.00 0.00 N ATOM 92 CA ASP A 7 0.109 -3.534 0.648 1.00 0.00 C ATOM 93 C ASP A 7 1.415 -2.748 0.501 1.00 0.00 C ATOM 94 O ASP A 7 1.455 -1.727 -0.186 1.00 0.00 O ATOM 95 CB ASP A 7 0.383 -4.982 1.069 1.00 0.00 C ATOM 96 CG ASP A 7 -0.851 -5.857 0.968 1.00 0.00 C ATOM 97 OD1 ASP A 7 -1.368 -6.027 -0.157 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.300 -6.374 2.012 1.00 0.00 O ATOM 0 H ASP A 7 -0.093 -3.761 -1.423 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.483 -3.052 1.426 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.172 -5.397 0.441 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.752 -4.996 2.095 1.00 0.00 H new ATOM 103 N GLY A 8 2.478 -3.220 1.147 1.00 0.00 N ATOM 104 CA GLY A 8 3.756 -2.539 1.067 1.00 0.00 C ATOM 105 C GLY A 8 4.454 -2.453 2.412 1.00 0.00 C ATOM 106 O GLY A 8 3.862 -2.777 3.442 1.00 0.00 O ATOM 0 H GLY A 8 2.476 -4.061 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.400 -3.063 0.360 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.604 -1.533 0.675 1.00 0.00 H new ATOM 110 N PRO A 9 5.724 -2.015 2.435 1.00 0.00 N ATOM 111 CA PRO A 9 6.495 -1.892 3.676 1.00 0.00 C ATOM 112 C PRO A 9 5.972 -0.775 4.574 1.00 0.00 C ATOM 113 O PRO A 9 6.056 0.403 4.229 1.00 0.00 O ATOM 114 CB PRO A 9 7.910 -1.568 3.187 1.00 0.00 C ATOM 115 CG PRO A 9 7.715 -0.943 1.849 1.00 0.00 C ATOM 116 CD PRO A 9 6.507 -1.609 1.253 1.00 0.00 C ATOM 0 HA PRO A 9 6.437 -2.796 4.283 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.419 -0.889 3.871 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.521 -2.468 3.118 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.563 0.133 1.939 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.592 -1.089 1.218 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.946 -0.927 0.614 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.783 -2.467 0.639 1.00 0.00 H new ATOM 124 N CYS A 10 5.432 -1.155 5.728 1.00 0.00 N ATOM 125 CA CYS A 10 4.894 -0.185 6.676 1.00 0.00 C ATOM 126 C CYS A 10 4.914 -0.741 8.096 1.00 0.00 C ATOM 127 O CYS A 10 5.938 -0.559 8.789 1.00 0.00 O ATOM 128 CB CYS A 10 3.467 0.203 6.286 1.00 0.00 C ATOM 129 SG CYS A 10 3.377 1.439 4.950 1.00 0.00 S ATOM 130 OXT CYS A 10 3.904 -1.353 8.506 1.00 0.00 O ATOM 0 H CYS A 10 5.355 -2.127 6.029 1.00 0.00 H new ATOM 0 HA CYS A 10 5.525 0.703 6.646 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.929 -0.693 5.976 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.954 0.594 7.165 1.00 0.00 H new TER 135 CYS A 10