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= -0.551 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.444 0.308 0.522 1.00 0.00 N ATOM 24 CA LEU A 3 -0.160 0.119 -0.792 1.00 0.00 C ATOM 25 C LEU A 3 -1.589 0.665 -0.817 1.00 0.00 C ATOM 26 O LEU A 3 -2.366 0.426 0.107 1.00 0.00 O ATOM 27 CB LEU A 3 -0.155 -1.365 -1.167 1.00 0.00 C ATOM 28 CG LEU A 3 0.975 -1.790 -2.106 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.865 -3.270 -2.437 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.952 -0.955 -3.377 1.00 0.00 C ATOM 0 HA LEU A 3 0.431 0.671 -1.523 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.089 -1.955 -0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.108 -1.609 -1.636 1.00 0.00 H new ATOM 0 HG LEU A 3 1.926 -1.621 -1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.677 -3.555 -3.106 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.930 -3.854 -1.519 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.091 -3.464 -2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.762 -1.270 -4.034 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.002 -1.093 -3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.079 0.097 -3.123 1.00 0.00 H new ATOM 42 N PRO A 4 -1.955 1.410 -1.877 1.00 0.00 N ATOM 43 CA PRO A 4 -3.299 1.989 -2.008 1.00 0.00 C ATOM 44 C PRO A 4 -4.399 0.935 -1.941 1.00 0.00 C ATOM 45 O PRO A 4 -5.447 1.157 -1.333 1.00 0.00 O ATOM 46 CB PRO A 4 -3.278 2.644 -3.393 1.00 0.00 C ATOM 47 CG PRO A 4 -1.838 2.878 -3.685 1.00 0.00 C ATOM 48 CD PRO A 4 -1.096 1.752 -3.025 1.00 0.00 C ATOM 0 HA PRO A 4 -3.517 2.682 -1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.733 1.997 -4.143 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.839 3.579 -3.396 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.654 2.890 -4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.512 3.842 -3.295 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.968 0.905 -3.699 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.100 2.059 -2.705 1.00 0.00 H new ATOM 56 N TRP A 5 -4.159 -0.208 -2.575 1.00 0.00 N ATOM 57 CA TRP A 5 -5.138 -1.293 -2.591 1.00 0.00 C ATOM 58 C TRP A 5 -4.678 -2.476 -1.739 1.00 0.00 C ATOM 59 O TRP A 5 -5.354 -3.503 -1.677 1.00 0.00 O ATOM 60 CB TRP A 5 -5.408 -1.759 -4.030 1.00 0.00 C ATOM 61 CG TRP A 5 -4.518 -1.120 -5.057 1.00 0.00 C ATOM 62 CD1 TRP A 5 -4.840 -0.091 -5.894 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.161 -1.469 -5.352 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.766 0.221 -6.693 1.00 0.00 N ATOM 65 CE2 TRP A 5 -2.723 -0.611 -6.379 1.00 0.00 C ATOM 66 CE3 TRP A 5 -2.273 -2.423 -4.848 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -1.438 -0.680 -6.910 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -0.997 -2.490 -5.375 1.00 0.00 C ATOM 69 CH2 TRP A 5 -0.590 -1.623 -6.397 1.00 0.00 C ATOM 0 H TRP A 5 -3.298 -0.408 -3.084 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.062 -0.904 -2.163 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.284 -2.841 -4.080 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.447 -1.545 -4.281 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -5.799 0.406 -5.924 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.748 0.952 -7.404 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.578 -3.096 -4.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.122 -0.013 -7.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.302 -3.223 -4.992 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.414 -1.701 -6.788 1.00 0.00 H new ATOM 80 N SER A 6 -3.528 -2.333 -1.083 1.00 0.00 N ATOM 81 CA SER A 6 -2.994 -3.391 -0.244 1.00 0.00 C ATOM 82 C SER A 6 -2.117 -2.801 0.862 1.00 0.00 C ATOM 83 O SER A 6 -2.397 -1.716 1.371 1.00 0.00 O ATOM 84 CB SER A 6 -2.200 -4.383 -1.100 1.00 0.00 C ATOM 85 OG SER A 6 -2.798 -4.549 -2.374 1.00 0.00 O ATOM 0 H SER A 6 -2.952 -1.492 -1.120 1.00 0.00 H new ATOM 0 HA SER A 6 -3.820 -3.924 0.228 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.176 -4.028 -1.219 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.147 -5.346 -0.592 1.00 0.00 H new ATOM 0 HG SER A 6 -2.272 -5.185 -2.902 1.00 0.00 H new ATOM 91 N ASP A 7 -1.061 -3.515 1.227 1.00 0.00 N ATOM 92 CA ASP A 7 -0.148 -3.057 2.270 1.00 0.00 C ATOM 93 C ASP A 7 1.302 -3.156 1.803 1.00 0.00 C ATOM 94 O ASP A 7 1.899 -2.161 1.392 1.00 0.00 O ATOM 95 CB ASP A 7 -0.346 -3.867 3.558 1.00 0.00 C ATOM 96 CG ASP A 7 -0.844 -5.278 3.299 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.500 -5.843 2.240 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.577 -5.815 4.155 1.00 0.00 O ATOM 0 H ASP A 7 -0.814 -4.415 0.817 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.373 -2.011 2.479 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.598 -3.914 4.100 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.057 -3.349 4.201 1.00 0.00 H new ATOM 103 N GLY A 8 1.864 -4.360 1.868 1.00 0.00 N ATOM 104 CA GLY A 8 3.240 -4.565 1.447 1.00 0.00 C ATOM 105 C GLY A 8 4.199 -3.560 2.065 1.00 0.00 C ATOM 106 O GLY A 8 4.441 -3.597 3.272 1.00 0.00 O ATOM 0 H GLY A 8 1.391 -5.198 2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.552 -5.573 1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.297 -4.495 0.361 1.00 0.00 H new ATOM 110 N PRO A 9 4.767 -2.643 1.261 1.00 0.00 N ATOM 111 CA PRO A 9 5.706 -1.632 1.758 1.00 0.00 C ATOM 112 C PRO A 9 5.008 -0.534 2.554 1.00 0.00 C ATOM 113 O PRO A 9 4.308 0.306 1.989 1.00 0.00 O ATOM 114 CB PRO A 9 6.315 -1.060 0.478 1.00 0.00 C ATOM 115 CG PRO A 9 5.261 -1.247 -0.556 1.00 0.00 C ATOM 116 CD PRO A 9 4.543 -2.519 -0.193 1.00 0.00 C ATOM 0 HA PRO A 9 6.439 -2.056 2.444 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.571 -0.007 0.597 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.233 -1.583 0.208 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.573 -0.401 -0.569 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.699 -1.317 -1.551 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.481 -2.462 -0.431 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.945 -3.375 -0.735 1.00 0.00 H new ATOM 124 N CYS A 10 5.205 -0.547 3.868 1.00 0.00 N ATOM 125 CA CYS A 10 4.595 0.448 4.743 1.00 0.00 C ATOM 126 C CYS A 10 5.638 1.442 5.245 1.00 0.00 C ATOM 127 O CYS A 10 5.397 2.069 6.298 1.00 0.00 O ATOM 128 CB CYS A 10 3.907 -0.237 5.927 1.00 0.00 C ATOM 129 SG CYS A 10 2.088 -0.144 5.883 1.00 0.00 S ATOM 130 OXT CYS A 10 6.687 1.583 4.583 1.00 0.00 O ATOM 0 H CYS A 10 5.782 -1.236 4.351 1.00 0.00 H new ATOM 0 HA CYS A 10 3.848 0.995 4.168 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.206 -1.285 5.951 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.261 0.217 6.852 1.00 0.00 H new ATOM 0 HG CYS A 10 1.597 -0.752 6.922 1.00 0.00 H new