USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -81:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.341 -16.091 4.625 1.00 0.00 N ATOM 2 CA GLY A 1 -16.021 -15.855 4.023 1.00 0.00 C ATOM 3 C GLY A 1 -15.960 -14.513 3.315 1.00 0.00 C ATOM 4 O GLY A 1 -16.880 -14.133 2.587 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.346 -17.016 5.100 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.544 -15.344 5.320 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.069 -16.079 3.882 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.255 -15.893 4.798 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.797 -16.652 3.314 1.00 0.00 H new ATOM 10 N CYS A 2 -14.830 -13.818 3.457 1.00 0.00 N ATOM 11 CA CYS A 2 -14.525 -12.513 2.874 1.00 0.00 C ATOM 12 C CYS A 2 -14.507 -12.515 1.338 1.00 0.00 C ATOM 13 O CYS A 2 -14.373 -11.464 0.723 1.00 0.00 O ATOM 14 CB CYS A 2 -13.161 -12.044 3.410 1.00 0.00 C ATOM 15 SG CYS A 2 -13.189 -10.564 4.455 1.00 0.00 S ATOM 0 H CYS A 2 -14.056 -14.175 4.017 1.00 0.00 H new ATOM 0 HA CYS A 2 -15.323 -11.831 3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.716 -12.860 3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.504 -11.854 2.561 1.00 0.00 H new ATOM 20 N CYS A 3 -14.597 -13.681 0.697 1.00 0.00 N ATOM 21 CA CYS A 3 -14.836 -13.809 -0.735 1.00 0.00 C ATOM 22 C CYS A 3 -16.230 -13.311 -1.153 1.00 0.00 C ATOM 23 O CYS A 3 -16.453 -13.110 -2.346 1.00 0.00 O ATOM 24 CB CYS A 3 -14.694 -15.275 -1.137 1.00 0.00 C ATOM 25 SG CYS A 3 -13.038 -16.002 -1.260 1.00 0.00 S ATOM 0 H CYS A 3 -14.503 -14.579 1.171 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.099 -13.186 -1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -15.260 -15.868 -0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -15.179 -15.398 -2.105 1.00 0.00 H new ATOM 30 N SER A 4 -17.187 -13.174 -0.227 1.00 0.00 N ATOM 31 CA SER A 4 -18.589 -12.971 -0.590 1.00 0.00 C ATOM 32 C SER A 4 -18.995 -11.497 -0.665 1.00 0.00 C ATOM 33 O SER A 4 -19.957 -11.167 -1.366 1.00 0.00 O ATOM 34 CB SER A 4 -19.497 -13.766 0.356 1.00 0.00 C ATOM 35 OG SER A 4 -19.310 -13.456 1.728 1.00 0.00 O ATOM 0 H SER A 4 -17.013 -13.200 0.778 1.00 0.00 H new ATOM 0 HA SER A 4 -18.715 -13.351 -1.604 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.537 -13.577 0.089 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.318 -14.831 0.206 1.00 0.00 H new ATOM 0 HG SER A 4 -18.528 -13.938 2.069 1.00 0.00 H new ATOM 41 N ASP A 5 -18.324 -10.604 0.065 1.00 0.00 N ATOM 42 CA ASP A 5 -18.623 -9.194 0.145 1.00 0.00 C ATOM 43 C ASP A 5 -17.473 -8.341 -0.407 1.00 0.00 C ATOM 44 O ASP A 5 -16.312 -8.584 -0.072 1.00 0.00 O ATOM 45 CB ASP A 5 -18.945 -8.873 1.595 1.00 0.00 C ATOM 46 CG ASP A 5 -17.742 -8.888 2.534 1.00 0.00 C ATOM 47 OD1 ASP A 5 -17.178 -9.975 2.784 1.00 0.00 O ATOM 48 OD2 ASP A 5 -17.458 -7.816 3.118 1.00 0.00 O ATOM 0 H ASP A 5 -17.523 -10.868 0.638 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.484 -8.952 -0.478 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -19.412 -7.889 1.640 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -19.680 -9.591 1.957 1.00 0.00 H new ATOM 53 N PRO A 6 -17.749 -7.317 -1.235 1.00 0.00 N ATOM 54 CA PRO A 6 -16.724 -6.555 -1.946 1.00 0.00 C ATOM 55 C PRO A 6 -15.815 -5.710 -1.054 1.00 0.00 C ATOM 56 O PRO A 6 -14.863 -5.120 -1.570 1.00 0.00 O ATOM 57 CB PRO A 6 -17.469 -5.701 -2.978 1.00 0.00 C ATOM 58 CG PRO A 6 -18.860 -5.552 -2.374 1.00 0.00 C ATOM 59 CD PRO A 6 -19.070 -6.876 -1.650 1.00 0.00 C ATOM 0 HA PRO A 6 -16.026 -7.249 -2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.988 -4.734 -3.122 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -17.504 -6.188 -3.953 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -18.913 -4.706 -1.689 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -19.617 -5.388 -3.141 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -19.728 -6.751 -0.790 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -19.539 -7.610 -2.306 1.00 0.00 H new ATOM 67 N LEU A 7 -16.014 -5.701 0.267 1.00 0.00 N ATOM 68 CA LEU A 7 -15.085 -5.032 1.165 1.00 0.00 C ATOM 69 C LEU A 7 -13.805 -5.862 1.263 1.00 0.00 C ATOM 70 O LEU A 7 -12.748 -5.279 1.509 1.00 0.00 O ATOM 71 CB LEU A 7 -15.697 -4.846 2.563 1.00 0.00 C ATOM 72 CG LEU A 7 -16.939 -3.936 2.578 1.00 0.00 C ATOM 73 CD1 LEU A 7 -17.695 -4.063 3.903 1.00 0.00 C ATOM 74 CD2 LEU A 7 -16.563 -2.467 2.345 1.00 0.00 C ATOM 0 H LEU A 7 -16.806 -6.147 0.730 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.861 -4.043 0.765 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.968 -5.823 2.964 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.942 -4.427 3.228 1.00 0.00 H new ATOM 0 HG LEU A 7 -17.585 -4.264 1.763 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -18.568 -3.410 3.888 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -18.016 -5.095 4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -17.040 -3.774 4.725 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -17.464 -1.854 2.362 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -15.884 -2.136 3.131 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -16.074 -2.366 1.376 1.00 0.00 H new ATOM 86 N CYS A 8 -13.843 -7.171 0.973 1.00 0.00 N ATOM 87 CA CYS A 8 -12.638 -7.977 0.898 1.00 0.00 C ATOM 88 C CYS A 8 -12.558 -8.859 -0.337 1.00 0.00 C ATOM 89 O CYS A 8 -11.463 -9.315 -0.669 1.00 0.00 O ATOM 90 CB CYS A 8 -12.478 -8.844 2.143 1.00 0.00 C ATOM 91 SG CYS A 8 -13.897 -9.108 3.223 1.00 0.00 S ATOM 0 H CYS A 8 -14.704 -7.686 0.788 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.822 -7.257 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.128 -9.823 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -11.684 -8.406 2.747 1.00 0.00 H new ATOM 96 N ALA A 9 -13.672 -9.089 -1.024 1.00 0.00 N ATOM 97 CA ALA A 9 -13.772 -10.072 -2.103 1.00 0.00 C ATOM 98 C ALA A 9 -12.804 -9.761 -3.246 1.00 0.00 C ATOM 99 O ALA A 9 -12.301 -10.682 -3.882 1.00 0.00 O ATOM 100 CB ALA A 9 -15.208 -10.180 -2.607 1.00 0.00 C ATOM 0 H ALA A 9 -14.545 -8.592 -0.846 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.483 -11.040 -1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.258 -10.917 -3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.858 -10.490 -1.789 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.535 -9.211 -2.984 1.00 0.00 H new ATOM 106 N TRP A 10 -12.438 -8.487 -3.396 1.00 0.00 N ATOM 107 CA TRP A 10 -11.302 -7.967 -4.141 1.00 0.00 C ATOM 108 C TRP A 10 -9.953 -8.680 -3.977 1.00 0.00 C ATOM 109 O TRP A 10 -9.075 -8.481 -4.822 1.00 0.00 O ATOM 110 CB TRP A 10 -11.266 -6.459 -3.877 1.00 0.00 C ATOM 111 CG TRP A 10 -10.612 -5.963 -2.616 1.00 0.00 C ATOM 112 CD1 TRP A 10 -11.317 -5.610 -1.518 1.00 0.00 C ATOM 113 CD2 TRP A 10 -9.218 -5.623 -2.306 1.00 0.00 C ATOM 114 NE1 TRP A 10 -10.480 -5.095 -0.556 1.00 0.00 N ATOM 115 CE2 TRP A 10 -9.179 -5.030 -1.006 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.987 -5.713 -2.992 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -8.000 -4.515 -0.444 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.795 -5.204 -2.437 1.00 0.00 C ATOM 119 CH2 TRP A 10 -6.800 -4.596 -1.170 1.00 0.00 C ATOM 0 H TRP A 10 -12.975 -7.736 -2.963 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.464 -8.184 -5.197 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.760 -5.988 -4.720 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.294 -6.098 -3.880 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.386 -5.717 -1.411 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.783 -4.799 0.372 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.958 -6.183 -3.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -8.015 -4.061 0.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.871 -5.282 -2.990 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.887 -4.193 -0.757 1.00 0.00 H new ATOM 130 N ARG A 11 -9.802 -9.557 -2.983 1.00 0.00 N ATOM 131 CA ARG A 11 -8.663 -10.456 -2.759 1.00 0.00 C ATOM 132 C ARG A 11 -9.032 -11.580 -1.772 1.00 0.00 C ATOM 133 O ARG A 11 -8.140 -12.205 -1.193 1.00 0.00 O ATOM 134 CB ARG A 11 -7.446 -9.647 -2.269 1.00 0.00 C ATOM 135 CG ARG A 11 -7.727 -8.860 -0.984 1.00 0.00 C ATOM 136 CD ARG A 11 -6.475 -8.132 -0.497 1.00 0.00 C ATOM 137 NE ARG A 11 -6.790 -7.251 0.636 1.00 0.00 N ATOM 138 CZ ARG A 11 -7.109 -7.636 1.877 1.00 0.00 C ATOM 139 NH1 ARG A 11 -7.068 -8.916 2.232 1.00 0.00 N ATOM 140 NH2 ARG A 11 -7.483 -6.728 2.768 1.00 0.00 N ATOM 0 H ARG A 11 -10.518 -9.667 -2.265 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.399 -10.933 -3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.611 -10.326 -2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.138 -8.955 -3.052 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.524 -8.138 -1.163 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.081 -9.539 -0.208 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.719 -8.859 -0.199 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.050 -7.546 -1.312 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.763 -6.247 0.459 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.790 -9.625 1.553 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.315 -9.190 3.183 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.526 -5.743 2.505 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.728 -7.014 3.716 1.00 0.00 H new ATOM 154 N CYS A 12 -10.326 -11.835 -1.548 1.00 0.00 N ATOM 155 CA CYS A 12 -10.877 -12.594 -0.424 1.00 0.00 C ATOM 156 C CYS A 12 -10.261 -12.169 0.927 1.00 0.00 C ATOM 157 O CYS A 12 -10.081 -12.962 1.849 1.00 0.00 O ATOM 158 CB CYS A 12 -10.744 -14.093 -0.726 1.00 0.00 C ATOM 159 SG CYS A 12 -11.854 -15.196 0.193 1.00 0.00 S ATOM 0 H CYS A 12 -11.053 -11.499 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.938 -12.369 -0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.915 -14.244 -1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.716 -14.394 -0.523 1.00 0.00 H new