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 -39:sc= 0.177 USER MOD Single : A 10 CYS SG : rot 30:sc= 0.663 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.491 1.213 0.096 1.00 0.00 N ATOM 24 CA LEU A 3 -0.124 0.515 -1.024 1.00 0.00 C ATOM 25 C LEU A 3 -1.461 1.154 -1.400 1.00 0.00 C ATOM 26 O LEU A 3 -2.335 1.328 -0.550 1.00 0.00 O ATOM 27 CB LEU A 3 -0.322 -0.962 -0.675 1.00 0.00 C ATOM 28 CG LEU A 3 0.567 -1.944 -1.443 1.00 0.00 C ATOM 29 CD1 LEU A 3 -0.045 -2.270 -2.796 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.975 -1.388 -1.612 1.00 0.00 C ATOM 0 HA LEU A 3 0.541 0.592 -1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.141 -1.093 0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.364 -1.224 -0.856 1.00 0.00 H new ATOM 0 HG LEU A 3 0.635 -2.864 -0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.600 -2.969 -3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.027 -2.720 -2.652 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.147 -1.355 -3.379 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.586 -2.105 -2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.932 -0.450 -2.165 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.416 -1.211 -0.631 1.00 0.00 H new ATOM 42 N PRO A 4 -1.638 1.516 -2.684 1.00 0.00 N ATOM 43 CA PRO A 4 -2.875 2.141 -3.168 1.00 0.00 C ATOM 44 C PRO A 4 -4.124 1.356 -2.781 1.00 0.00 C ATOM 45 O PRO A 4 -5.191 1.935 -2.574 1.00 0.00 O ATOM 46 CB PRO A 4 -2.701 2.136 -4.687 1.00 0.00 C ATOM 47 CG PRO A 4 -1.228 2.150 -4.897 1.00 0.00 C ATOM 48 CD PRO A 4 -0.647 1.348 -3.766 1.00 0.00 C ATOM 0 HA PRO A 4 -3.019 3.132 -2.737 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.157 1.253 -5.135 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.175 3.005 -5.143 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.966 1.714 -5.861 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.842 3.169 -4.893 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.523 0.300 -4.039 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.335 1.719 -3.473 1.00 0.00 H new ATOM 56 N TRP A 5 -3.992 0.037 -2.698 1.00 0.00 N ATOM 57 CA TRP A 5 -5.120 -0.821 -2.350 1.00 0.00 C ATOM 58 C TRP A 5 -4.672 -2.003 -1.494 1.00 0.00 C ATOM 59 O TRP A 5 -5.232 -3.095 -1.584 1.00 0.00 O ATOM 60 CB TRP A 5 -5.817 -1.325 -3.622 1.00 0.00 C ATOM 61 CG TRP A 5 -4.965 -1.224 -4.854 1.00 0.00 C ATOM 62 CD1 TRP A 5 -5.012 -0.246 -5.805 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.937 -2.132 -5.262 1.00 0.00 C ATOM 64 NE1 TRP A 5 -4.074 -0.490 -6.779 1.00 0.00 N ATOM 65 CE2 TRP A 5 -3.402 -1.643 -6.469 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.416 -3.310 -4.724 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -2.373 -2.294 -7.145 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.395 -3.956 -5.396 1.00 0.00 C ATOM 69 CH2 TRP A 5 -1.883 -3.446 -6.595 1.00 0.00 C ATOM 0 H TRP A 5 -3.118 -0.461 -2.866 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.825 -0.229 -1.767 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.111 -2.365 -3.478 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.732 -0.754 -3.775 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -5.688 0.596 -5.794 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.905 0.092 -7.599 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.804 -3.710 -3.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.976 -1.903 -8.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.986 -4.869 -4.989 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.085 -3.973 -7.096 1.00 0.00 H new ATOM 80 N SER A 6 -3.660 -1.777 -0.663 1.00 0.00 N ATOM 81 CA SER A 6 -3.139 -2.817 0.208 1.00 0.00 C ATOM 82 C SER A 6 -2.288 -2.200 1.318 1.00 0.00 C ATOM 83 O SER A 6 -2.591 -1.113 1.809 1.00 0.00 O ATOM 84 CB SER A 6 -2.324 -3.824 -0.612 1.00 0.00 C ATOM 85 OG SER A 6 -3.005 -4.186 -1.800 1.00 0.00 O ATOM 0 H SER A 6 -3.185 -0.879 -0.576 1.00 0.00 H new ATOM 0 HA SER A 6 -3.971 -3.345 0.674 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.354 -3.394 -0.862 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.133 -4.715 -0.013 1.00 0.00 H new ATOM 0 HG SER A 6 -3.962 -4.282 -1.612 1.00 0.00 H new ATOM 91 N ASP A 7 -1.229 -2.894 1.710 1.00 0.00 N ATOM 92 CA ASP A 7 -0.340 -2.413 2.760 1.00 0.00 C ATOM 93 C ASP A 7 1.082 -2.246 2.235 1.00 0.00 C ATOM 94 O ASP A 7 1.578 -1.128 2.101 1.00 0.00 O ATOM 95 CB ASP A 7 -0.350 -3.379 3.947 1.00 0.00 C ATOM 96 CG ASP A 7 0.497 -2.886 5.105 1.00 0.00 C ATOM 97 OD1 ASP A 7 1.119 -1.811 4.972 1.00 0.00 O ATOM 98 OD2 ASP A 7 0.537 -3.575 6.146 1.00 0.00 O ATOM 0 H ASP A 7 -0.963 -3.796 1.315 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.701 -1.439 3.091 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.376 -3.522 4.286 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.016 -4.353 3.622 1.00 0.00 H new ATOM 103 N GLY A 8 1.734 -3.367 1.941 1.00 0.00 N ATOM 104 CA GLY A 8 3.093 -3.322 1.434 1.00 0.00 C ATOM 105 C GLY A 8 4.088 -2.856 2.481 1.00 0.00 C ATOM 106 O GLY A 8 3.726 -2.119 3.398 1.00 0.00 O ATOM 0 H GLY A 8 1.346 -4.304 2.045 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.379 -4.313 1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.135 -2.653 0.574 1.00 0.00 H new ATOM 110 N PRO A 9 5.361 -3.271 2.370 1.00 0.00 N ATOM 111 CA PRO A 9 6.405 -2.882 3.323 1.00 0.00 C ATOM 112 C PRO A 9 6.778 -1.408 3.204 1.00 0.00 C ATOM 113 O PRO A 9 6.800 -0.850 2.106 1.00 0.00 O ATOM 114 CB PRO A 9 7.591 -3.767 2.933 1.00 0.00 C ATOM 115 CG PRO A 9 7.373 -4.079 1.493 1.00 0.00 C ATOM 116 CD PRO A 9 5.882 -4.152 1.307 1.00 0.00 C ATOM 0 HA PRO A 9 6.082 -3.011 4.356 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.538 -3.250 3.087 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.622 -4.675 3.535 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.809 -3.309 0.856 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.847 -5.022 1.222 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.583 -3.807 0.317 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.513 -5.172 1.414 1.00 0.00 H new ATOM 124 N CYS A 10 7.070 -0.783 4.339 1.00 0.00 N ATOM 125 CA CYS A 10 7.441 0.627 4.361 1.00 0.00 C ATOM 126 C CYS A 10 8.222 0.965 5.628 1.00 0.00 C ATOM 127 O CYS A 10 7.581 1.318 6.640 1.00 0.00 O ATOM 128 CB CYS A 10 6.193 1.506 4.269 1.00 0.00 C ATOM 129 SG CYS A 10 5.604 1.785 2.567 1.00 0.00 S ATOM 130 OXT CYS A 10 9.467 0.872 5.596 1.00 0.00 O ATOM 0 H CYS A 10 7.057 -1.230 5.256 1.00 0.00 H new ATOM 0 HA CYS A 10 8.079 0.822 3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.393 1.044 4.848 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.406 2.470 4.731 1.00 0.00 H new ATOM 0 HG CYS A 10 5.902 0.756 1.831 1.00 0.00 H new