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 -139:sc= 0.481 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.126 5.183 1.335 1.00 0.00 N ATOM 2 CA ALA A 1 3.644 5.265 1.269 1.00 0.00 C ATOM 3 C ALA A 1 3.025 3.879 1.137 1.00 0.00 C ATOM 4 O ALA A 1 3.455 3.071 0.314 1.00 0.00 O ATOM 5 CB ALA A 1 3.217 6.148 0.106 1.00 0.00 C ATOM 0 H1 ALA A 1 5.523 6.140 1.425 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.406 4.613 2.159 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.488 4.738 0.468 1.00 0.00 H new ATOM 0 HA ALA A 1 3.286 5.708 2.198 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.129 6.200 0.069 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.623 7.150 0.242 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.592 5.728 -0.827 1.00 0.00 H new ATOM 13 N CYS A 2 2.013 3.608 1.956 1.00 0.00 N ATOM 14 CA CYS A 2 1.334 2.328 1.942 1.00 0.00 C ATOM 15 C CYS A 2 0.147 2.354 0.986 1.00 0.00 C ATOM 16 O CYS A 2 -0.383 3.416 0.662 1.00 0.00 O ATOM 17 CB CYS A 2 0.859 2.000 3.352 1.00 0.00 C ATOM 18 SG CYS A 2 1.535 0.457 4.049 1.00 0.00 S ATOM 0 H CYS A 2 1.647 4.268 2.642 1.00 0.00 H new ATOM 0 HA CYS A 2 2.029 1.562 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.125 2.827 4.011 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.229 1.934 3.347 1.00 0.00 H new ATOM 23 N LEU A 3 -0.267 1.175 0.546 1.00 0.00 N ATOM 24 CA LEU A 3 -1.397 1.053 -0.368 1.00 0.00 C ATOM 25 C LEU A 3 -2.626 0.509 0.356 1.00 0.00 C ATOM 26 O LEU A 3 -2.555 -0.518 1.031 1.00 0.00 O ATOM 27 CB LEU A 3 -1.039 0.137 -1.544 1.00 0.00 C ATOM 28 CG LEU A 3 -0.589 0.835 -2.837 1.00 0.00 C ATOM 29 CD1 LEU A 3 -1.661 0.712 -3.912 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.247 2.301 -2.597 1.00 0.00 C ATOM 0 H LEU A 3 0.162 0.287 0.807 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.629 2.047 -0.749 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.244 -0.536 -1.224 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.907 -0.481 -1.773 1.00 0.00 H new ATOM 0 HG LEU A 3 0.316 0.335 -3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.325 1.212 -4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.844 -0.341 -4.124 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.583 1.177 -3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.067 2.760 -3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.125 2.821 -2.214 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.562 2.372 -1.870 1.00 0.00 H new ATOM 42 N PRO A 4 -3.774 1.194 0.221 1.00 0.00 N ATOM 43 CA PRO A 4 -5.025 0.779 0.863 1.00 0.00 C ATOM 44 C PRO A 4 -5.352 -0.690 0.631 1.00 0.00 C ATOM 45 O PRO A 4 -6.091 -1.297 1.406 1.00 0.00 O ATOM 46 CB PRO A 4 -6.073 1.659 0.184 1.00 0.00 C ATOM 47 CG PRO A 4 -5.331 2.888 -0.203 1.00 0.00 C ATOM 48 CD PRO A 4 -3.948 2.428 -0.572 1.00 0.00 C ATOM 0 HA PRO A 4 -4.975 0.890 1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.503 1.164 -0.687 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.897 1.889 0.860 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.814 3.389 -1.042 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.300 3.602 0.620 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.861 2.234 -1.641 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.196 3.176 -0.322 1.00 0.00 H new ATOM 56 N TRP A 5 -4.820 -1.255 -0.447 1.00 0.00 N ATOM 57 CA TRP A 5 -5.090 -2.650 -0.775 1.00 0.00 C ATOM 58 C TRP A 5 -3.996 -3.248 -1.659 1.00 0.00 C ATOM 59 O TRP A 5 -4.276 -4.082 -2.519 1.00 0.00 O ATOM 60 CB TRP A 5 -6.446 -2.761 -1.481 1.00 0.00 C ATOM 61 CG TRP A 5 -6.810 -1.538 -2.273 1.00 0.00 C ATOM 62 CD1 TRP A 5 -7.810 -0.649 -2.000 1.00 0.00 C ATOM 63 CD2 TRP A 5 -6.169 -1.066 -3.464 1.00 0.00 C ATOM 64 NE1 TRP A 5 -7.829 0.345 -2.949 1.00 0.00 N ATOM 65 CE2 TRP A 5 -6.834 0.110 -3.859 1.00 0.00 C ATOM 66 CE3 TRP A 5 -5.100 -1.523 -4.234 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -6.463 0.831 -4.991 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -4.731 -0.808 -5.357 1.00 0.00 C ATOM 69 CH2 TRP A 5 -5.411 0.359 -5.727 1.00 0.00 C ATOM 0 H TRP A 5 -4.205 -0.774 -1.103 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.109 -3.215 0.157 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.431 -3.624 -2.147 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.220 -2.946 -0.737 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.487 -0.717 -1.161 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -8.479 1.131 -2.971 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.569 -2.422 -3.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.987 1.731 -5.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.904 -1.155 -5.960 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.099 0.897 -6.610 1.00 0.00 H new ATOM 80 N SER A 6 -2.752 -2.826 -1.447 1.00 0.00 N ATOM 81 CA SER A 6 -1.639 -3.337 -2.235 1.00 0.00 C ATOM 82 C SER A 6 -0.297 -2.933 -1.619 1.00 0.00 C ATOM 83 O SER A 6 -0.143 -2.944 -0.399 1.00 0.00 O ATOM 84 CB SER A 6 -1.756 -2.836 -3.678 1.00 0.00 C ATOM 85 OG SER A 6 -0.739 -3.391 -4.494 1.00 0.00 O ATOM 0 H SER A 6 -2.493 -2.137 -0.741 1.00 0.00 H new ATOM 0 HA SER A 6 -1.681 -4.426 -2.237 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.734 -3.100 -4.080 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.688 -1.748 -3.695 1.00 0.00 H new ATOM 0 HG SER A 6 -0.393 -2.702 -5.100 1.00 0.00 H new ATOM 91 N ASP A 7 0.664 -2.591 -2.476 1.00 0.00 N ATOM 92 CA ASP A 7 2.008 -2.188 -2.057 1.00 0.00 C ATOM 93 C ASP A 7 1.985 -1.388 -0.762 1.00 0.00 C ATOM 94 O ASP A 7 1.908 -0.159 -0.773 1.00 0.00 O ATOM 95 CB ASP A 7 2.678 -1.365 -3.159 1.00 0.00 C ATOM 96 CG ASP A 7 3.482 -2.225 -4.114 1.00 0.00 C ATOM 97 OD1 ASP A 7 2.906 -2.694 -5.118 1.00 0.00 O ATOM 98 OD2 ASP A 7 4.687 -2.429 -3.857 1.00 0.00 O ATOM 0 H ASP A 7 0.532 -2.585 -3.487 1.00 0.00 H new ATOM 0 HA ASP A 7 2.580 -3.098 -1.877 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.916 -0.822 -3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.333 -0.620 -2.706 1.00 0.00 H new ATOM 103 N GLY A 8 2.048 -2.099 0.351 1.00 0.00 N ATOM 104 CA GLY A 8 2.029 -1.451 1.646 1.00 0.00 C ATOM 105 C GLY A 8 2.949 -2.117 2.651 1.00 0.00 C ATOM 106 O GLY A 8 2.486 -2.852 3.523 1.00 0.00 O ATOM 0 H GLY A 8 2.112 -3.117 0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.321 -0.407 1.529 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.011 -1.455 2.034 1.00 0.00 H new ATOM 110 N PRO A 9 4.267 -1.874 2.559 1.00 0.00 N ATOM 111 CA PRO A 9 5.241 -2.461 3.482 1.00 0.00 C ATOM 112 C PRO A 9 5.238 -1.760 4.837 1.00 0.00 C ATOM 113 O PRO A 9 6.259 -1.229 5.277 1.00 0.00 O ATOM 114 CB PRO A 9 6.571 -2.243 2.763 1.00 0.00 C ATOM 115 CG PRO A 9 6.362 -1.004 1.963 1.00 0.00 C ATOM 116 CD PRO A 9 4.911 -1.005 1.554 1.00 0.00 C ATOM 0 HA PRO A 9 5.029 -3.507 3.704 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.391 -2.125 3.472 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.821 -3.090 2.125 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.600 -0.117 2.550 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.013 -0.991 1.089 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.491 0.001 1.565 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.779 -1.394 0.544 1.00 0.00 H new ATOM 124 N CYS A 10 4.082 -1.759 5.492 1.00 0.00 N ATOM 125 CA CYS A 10 3.940 -1.121 6.796 1.00 0.00 C ATOM 126 C CYS A 10 3.650 -2.155 7.880 1.00 0.00 C ATOM 127 O CYS A 10 3.974 -3.342 7.666 1.00 0.00 O ATOM 128 CB CYS A 10 2.819 -0.079 6.753 1.00 0.00 C ATOM 129 SG CYS A 10 2.946 1.095 5.364 1.00 0.00 S ATOM 130 OXT CYS A 10 3.104 -1.768 8.934 1.00 0.00 O ATOM 0 H CYS A 10 3.229 -2.193 5.141 1.00 0.00 H new ATOM 0 HA CYS A 10 4.880 -0.626 7.037 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.861 -0.595 6.692 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.821 0.480 7.689 1.00 0.00 H new TER 135 CYS A 10