USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.362 1.284 5.679 1.00 0.00 N ATOM 2 CA ALA A 1 0.495 0.592 4.370 1.00 0.00 C ATOM 3 C ALA A 1 0.806 1.585 3.256 1.00 0.00 C ATOM 4 O ALA A 1 0.185 2.644 3.163 1.00 0.00 O ATOM 5 CB ALA A 1 -0.777 -0.179 4.051 1.00 0.00 C ATOM 0 H1 ALA A 1 0.150 0.586 6.421 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.252 1.771 5.906 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.410 1.979 5.627 1.00 0.00 H new ATOM 0 HA ALA A 1 1.326 -0.110 4.439 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.667 -0.681 3.090 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.958 -0.920 4.829 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.619 0.512 4.005 1.00 0.00 H new ATOM 13 N CYS A 2 1.773 1.237 2.413 1.00 0.00 N ATOM 14 CA CYS A 2 2.173 2.089 1.309 1.00 0.00 C ATOM 15 C CYS A 2 1.468 1.691 0.018 1.00 0.00 C ATOM 16 O CYS A 2 1.880 2.080 -1.075 1.00 0.00 O ATOM 17 CB CYS A 2 3.681 1.991 1.138 1.00 0.00 C ATOM 18 SG CYS A 2 4.566 3.574 1.314 1.00 0.00 S ATOM 0 H CYS A 2 2.295 0.363 2.478 1.00 0.00 H new ATOM 0 HA CYS A 2 1.888 3.117 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.072 1.287 1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.896 1.577 0.153 1.00 0.00 H new ATOM 23 N LEU A 3 0.407 0.914 0.157 1.00 0.00 N ATOM 24 CA LEU A 3 -0.367 0.454 -0.992 1.00 0.00 C ATOM 25 C LEU A 3 -1.837 0.849 -0.853 1.00 0.00 C ATOM 26 O LEU A 3 -2.570 0.266 -0.054 1.00 0.00 O ATOM 27 CB LEU A 3 -0.246 -1.065 -1.137 1.00 0.00 C ATOM 28 CG LEU A 3 0.755 -1.537 -2.194 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.541 -2.737 -1.689 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.037 -1.874 -3.492 1.00 0.00 C ATOM 0 H LEU A 3 0.058 0.585 1.057 1.00 0.00 H new ATOM 0 HA LEU A 3 0.035 0.932 -1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.042 -1.485 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.228 -1.471 -1.381 1.00 0.00 H new ATOM 0 HG LEU A 3 1.458 -0.727 -2.389 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.247 -3.058 -2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.085 -2.461 -0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.854 -3.553 -1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.763 -2.208 -4.233 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.688 -2.667 -3.311 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.479 -0.988 -3.863 1.00 0.00 H new ATOM 42 N PRO A 4 -2.293 1.849 -1.631 1.00 0.00 N ATOM 43 CA PRO A 4 -3.684 2.312 -1.586 1.00 0.00 C ATOM 44 C PRO A 4 -4.679 1.177 -1.797 1.00 0.00 C ATOM 45 O PRO A 4 -5.793 1.208 -1.274 1.00 0.00 O ATOM 46 CB PRO A 4 -3.768 3.312 -2.742 1.00 0.00 C ATOM 47 CG PRO A 4 -2.369 3.779 -2.942 1.00 0.00 C ATOM 48 CD PRO A 4 -1.493 2.603 -2.615 1.00 0.00 C ATOM 0 HA PRO A 4 -3.937 2.739 -0.616 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.161 2.842 -3.644 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.432 4.142 -2.500 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.211 4.111 -3.968 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.143 4.626 -2.295 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.275 2.005 -3.500 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.536 2.917 -2.199 1.00 0.00 H new ATOM 56 N TRP A 5 -4.270 0.178 -2.571 1.00 0.00 N ATOM 57 CA TRP A 5 -5.127 -0.969 -2.859 1.00 0.00 C ATOM 58 C TRP A 5 -4.534 -2.261 -2.297 1.00 0.00 C ATOM 59 O TRP A 5 -4.956 -3.357 -2.665 1.00 0.00 O ATOM 60 CB TRP A 5 -5.342 -1.109 -4.371 1.00 0.00 C ATOM 61 CG TRP A 5 -4.245 -0.500 -5.194 1.00 0.00 C ATOM 62 CD1 TRP A 5 -3.006 -1.025 -5.426 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.287 0.752 -5.889 1.00 0.00 C ATOM 64 NE1 TRP A 5 -2.277 -0.178 -6.225 1.00 0.00 N ATOM 65 CE2 TRP A 5 -3.041 0.919 -6.523 1.00 0.00 C ATOM 66 CE3 TRP A 5 -5.257 1.746 -6.039 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -2.742 2.040 -7.293 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -4.959 2.859 -6.803 1.00 0.00 C ATOM 69 CH2 TRP A 5 -3.711 2.998 -7.422 1.00 0.00 C ATOM 0 H TRP A 5 -3.351 0.138 -3.011 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.088 -0.795 -2.374 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.427 -2.167 -4.621 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.289 -0.641 -4.640 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.651 -1.968 -5.038 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.322 -0.340 -6.544 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.223 1.647 -5.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.780 2.150 -7.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -5.701 3.634 -6.924 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.509 3.879 -8.013 1.00 0.00 H new ATOM 80 N SER A 6 -3.557 -2.127 -1.404 1.00 0.00 N ATOM 81 CA SER A 6 -2.914 -3.278 -0.795 1.00 0.00 C ATOM 82 C SER A 6 -2.272 -2.875 0.533 1.00 0.00 C ATOM 83 O SER A 6 -2.790 -2.012 1.241 1.00 0.00 O ATOM 84 CB SER A 6 -1.872 -3.861 -1.757 1.00 0.00 C ATOM 85 OG SER A 6 -1.784 -5.270 -1.623 1.00 0.00 O ATOM 0 H SER A 6 -3.195 -1.227 -1.088 1.00 0.00 H new ATOM 0 HA SER A 6 -3.660 -4.046 -0.592 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.137 -3.606 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.899 -3.412 -1.559 1.00 0.00 H new ATOM 0 HG SER A 6 -1.114 -5.617 -2.248 1.00 0.00 H new ATOM 91 N ASP A 7 -1.148 -3.495 0.865 1.00 0.00 N ATOM 92 CA ASP A 7 -0.446 -3.190 2.107 1.00 0.00 C ATOM 93 C ASP A 7 0.948 -2.636 1.820 1.00 0.00 C ATOM 94 O ASP A 7 1.138 -1.421 1.761 1.00 0.00 O ATOM 95 CB ASP A 7 -0.352 -4.439 2.987 1.00 0.00 C ATOM 96 CG ASP A 7 -1.587 -4.635 3.846 1.00 0.00 C ATOM 97 OD1 ASP A 7 -1.620 -4.093 4.970 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.520 -5.331 3.393 1.00 0.00 O ATOM 0 H ASP A 7 -0.702 -4.212 0.293 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.013 -2.428 2.641 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.209 -5.316 2.355 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.526 -4.363 3.629 1.00 0.00 H new ATOM 103 N GLY A 8 1.920 -3.530 1.637 1.00 0.00 N ATOM 104 CA GLY A 8 3.284 -3.109 1.353 1.00 0.00 C ATOM 105 C GLY A 8 3.753 -1.973 2.247 1.00 0.00 C ATOM 106 O GLY A 8 3.506 -0.806 1.944 1.00 0.00 O ATOM 0 H GLY A 8 1.786 -4.540 1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.954 -3.960 1.475 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.352 -2.796 0.311 1.00 0.00 H new ATOM 110 N PRO A 9 4.439 -2.281 3.361 1.00 0.00 N ATOM 111 CA PRO A 9 4.936 -1.257 4.287 1.00 0.00 C ATOM 112 C PRO A 9 5.970 -0.344 3.636 1.00 0.00 C ATOM 113 O PRO A 9 6.879 -0.810 2.950 1.00 0.00 O ATOM 114 CB PRO A 9 5.574 -2.068 5.420 1.00 0.00 C ATOM 115 CG PRO A 9 5.861 -3.404 4.826 1.00 0.00 C ATOM 116 CD PRO A 9 4.785 -3.642 3.805 1.00 0.00 C ATOM 0 HA PRO A 9 4.139 -0.594 4.623 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.486 -1.592 5.780 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.900 -2.152 6.273 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.848 -3.422 4.364 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.853 -4.181 5.590 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.142 -4.257 2.979 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.926 -4.156 4.237 1.00 0.00 H new ATOM 124 N CYS A 10 5.823 0.960 3.855 1.00 0.00 N ATOM 125 CA CYS A 10 6.744 1.941 3.288 1.00 0.00 C ATOM 126 C CYS A 10 8.184 1.633 3.687 1.00 0.00 C ATOM 127 O CYS A 10 8.389 0.691 4.480 1.00 0.00 O ATOM 128 CB CYS A 10 6.368 3.351 3.747 1.00 0.00 C ATOM 129 SG CYS A 10 4.667 3.847 3.323 1.00 0.00 S ATOM 130 OXT CYS A 10 9.095 2.337 3.201 1.00 0.00 O ATOM 0 H CYS A 10 5.075 1.362 4.421 1.00 0.00 H new ATOM 0 HA CYS A 10 6.667 1.886 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.494 3.415 4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.063 4.063 3.302 1.00 0.00 H new TER 135 CYS A 10