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 38:sc= 0.379 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.338 4.835 0.978 1.00 0.00 N ATOM 2 CA ALA A 1 3.252 4.685 1.981 1.00 0.00 C ATOM 3 C ALA A 1 2.244 3.628 1.543 1.00 0.00 C ATOM 4 O ALA A 1 1.582 3.778 0.516 1.00 0.00 O ATOM 5 CB ALA A 1 2.554 6.017 2.202 1.00 0.00 C ATOM 0 H1 ALA A 1 5.010 5.560 1.300 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.834 3.928 0.866 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.930 5.122 0.065 1.00 0.00 H new ATOM 0 HA ALA A 1 3.700 4.359 2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.760 5.894 2.939 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.275 6.750 2.564 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.125 6.364 1.262 1.00 0.00 H new ATOM 13 N CYS A 2 2.144 2.554 2.328 1.00 0.00 N ATOM 14 CA CYS A 2 1.234 1.452 2.040 1.00 0.00 C ATOM 15 C CYS A 2 -0.074 1.955 1.429 1.00 0.00 C ATOM 16 O CYS A 2 -0.619 2.971 1.859 1.00 0.00 O ATOM 17 CB CYS A 2 0.929 0.651 3.315 1.00 0.00 C ATOM 18 SG CYS A 2 1.705 1.269 4.852 1.00 0.00 S ATOM 0 H CYS A 2 2.692 2.427 3.179 1.00 0.00 H new ATOM 0 HA CYS A 2 1.729 0.803 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.151 0.632 3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.248 -0.379 3.159 1.00 0.00 H new ATOM 23 N LEU A 3 -0.568 1.243 0.420 1.00 0.00 N ATOM 24 CA LEU A 3 -1.808 1.629 -0.246 1.00 0.00 C ATOM 25 C LEU A 3 -2.929 0.636 0.049 1.00 0.00 C ATOM 26 O LEU A 3 -2.675 -0.524 0.371 1.00 0.00 O ATOM 27 CB LEU A 3 -1.585 1.737 -1.754 1.00 0.00 C ATOM 28 CG LEU A 3 -0.807 2.975 -2.202 1.00 0.00 C ATOM 29 CD1 LEU A 3 -0.364 2.833 -3.651 1.00 0.00 C ATOM 30 CD2 LEU A 3 -1.649 4.229 -2.017 1.00 0.00 C ATOM 0 H LEU A 3 -0.131 0.400 0.047 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.109 2.602 0.143 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.052 0.848 -2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.555 1.736 -2.251 1.00 0.00 H new ATOM 0 HG LEU A 3 0.084 3.066 -1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.188 3.724 -3.952 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.277 1.957 -3.751 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.240 2.716 -4.289 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.080 5.100 -2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.558 4.148 -2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.913 4.338 -0.965 1.00 0.00 H new ATOM 42 N PRO A 4 -4.194 1.083 -0.061 1.00 0.00 N ATOM 43 CA PRO A 4 -5.363 0.233 0.196 1.00 0.00 C ATOM 44 C PRO A 4 -5.409 -0.984 -0.719 1.00 0.00 C ATOM 45 O PRO A 4 -5.586 -2.113 -0.260 1.00 0.00 O ATOM 46 CB PRO A 4 -6.553 1.157 -0.093 1.00 0.00 C ATOM 47 CG PRO A 4 -6.006 2.537 0.024 1.00 0.00 C ATOM 48 CD PRO A 4 -4.585 2.450 -0.446 1.00 0.00 C ATOM 0 HA PRO A 4 -5.353 -0.169 1.209 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.960 0.977 -1.088 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.363 0.992 0.618 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.578 3.238 -0.584 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.057 2.893 1.053 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.505 2.605 -1.522 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.955 3.200 0.032 1.00 0.00 H new ATOM 56 N TRP A 5 -5.246 -0.748 -2.016 1.00 0.00 N ATOM 57 CA TRP A 5 -5.267 -1.829 -2.999 1.00 0.00 C ATOM 58 C TRP A 5 -3.906 -2.518 -3.077 1.00 0.00 C ATOM 59 O TRP A 5 -3.768 -3.569 -3.704 1.00 0.00 O ATOM 60 CB TRP A 5 -5.668 -1.313 -4.390 1.00 0.00 C ATOM 61 CG TRP A 5 -6.130 0.114 -4.411 1.00 0.00 C ATOM 62 CD1 TRP A 5 -7.410 0.566 -4.265 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.312 1.275 -4.587 1.00 0.00 C ATOM 64 NE1 TRP A 5 -7.438 1.938 -4.346 1.00 0.00 N ATOM 65 CE2 TRP A 5 -6.161 2.397 -4.544 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.942 1.475 -4.779 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -5.685 3.698 -4.685 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -3.470 2.767 -4.919 1.00 0.00 C ATOM 69 CH2 TRP A 5 -4.340 3.864 -4.871 1.00 0.00 C ATOM 0 H TRP A 5 -5.098 0.180 -2.412 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.013 -2.552 -2.671 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.816 -1.417 -5.062 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.463 -1.946 -4.784 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.274 -0.063 -4.109 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -8.272 2.520 -4.271 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.264 0.635 -4.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.354 4.545 -4.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.413 2.933 -5.068 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.941 4.861 -4.983 1.00 0.00 H new ATOM 80 N SER A 6 -2.905 -1.923 -2.435 1.00 0.00 N ATOM 81 CA SER A 6 -1.560 -2.478 -2.428 1.00 0.00 C ATOM 82 C SER A 6 -0.763 -1.921 -1.255 1.00 0.00 C ATOM 83 O SER A 6 0.069 -1.030 -1.424 1.00 0.00 O ATOM 84 CB SER A 6 -0.844 -2.161 -3.743 1.00 0.00 C ATOM 85 OG SER A 6 -1.005 -3.213 -4.678 1.00 0.00 O ATOM 0 H SER A 6 -3.003 -1.053 -1.912 1.00 0.00 H new ATOM 0 HA SER A 6 -1.635 -3.560 -2.321 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.238 -1.235 -4.161 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.217 -1.998 -3.553 1.00 0.00 H new ATOM 0 HG SER A 6 -1.909 -3.584 -4.601 1.00 0.00 H new ATOM 91 N ASP A 7 -1.033 -2.444 -0.063 1.00 0.00 N ATOM 92 CA ASP A 7 -0.348 -1.991 1.144 1.00 0.00 C ATOM 93 C ASP A 7 1.174 -2.031 0.963 1.00 0.00 C ATOM 94 O ASP A 7 1.751 -1.123 0.366 1.00 0.00 O ATOM 95 CB ASP A 7 -0.775 -2.828 2.361 1.00 0.00 C ATOM 96 CG ASP A 7 -1.038 -4.284 2.018 1.00 0.00 C ATOM 97 OD1 ASP A 7 -1.948 -4.548 1.205 1.00 0.00 O ATOM 98 OD2 ASP A 7 -0.332 -5.158 2.563 1.00 0.00 O ATOM 0 H ASP A 7 -1.720 -3.181 0.094 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.637 -0.956 1.324 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.003 -2.775 3.122 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.676 -2.394 2.795 1.00 0.00 H new ATOM 103 N GLY A 8 1.822 -3.079 1.474 1.00 0.00 N ATOM 104 CA GLY A 8 3.262 -3.193 1.346 1.00 0.00 C ATOM 105 C GLY A 8 3.976 -3.027 2.674 1.00 0.00 C ATOM 106 O GLY A 8 3.331 -2.888 3.713 1.00 0.00 O ATOM 0 H GLY A 8 1.373 -3.848 1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.510 -4.166 0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.623 -2.439 0.646 1.00 0.00 H new ATOM 110 N PRO A 9 5.320 -3.038 2.671 1.00 0.00 N ATOM 111 CA PRO A 9 6.113 -2.886 3.895 1.00 0.00 C ATOM 112 C PRO A 9 6.072 -1.463 4.440 1.00 0.00 C ATOM 113 O PRO A 9 6.715 -0.562 3.902 1.00 0.00 O ATOM 114 CB PRO A 9 7.529 -3.244 3.442 1.00 0.00 C ATOM 115 CG PRO A 9 7.555 -2.914 1.990 1.00 0.00 C ATOM 116 CD PRO A 9 6.170 -3.198 1.476 1.00 0.00 C ATOM 0 HA PRO A 9 5.737 -3.510 4.706 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.277 -2.673 3.992 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.745 -4.299 3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.823 -1.869 1.832 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.297 -3.517 1.466 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.885 -2.504 0.685 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.094 -4.203 1.061 1.00 0.00 H new ATOM 124 N CYS A 10 5.312 -1.267 5.513 1.00 0.00 N ATOM 125 CA CYS A 10 5.188 0.048 6.130 1.00 0.00 C ATOM 126 C CYS A 10 6.278 0.261 7.177 1.00 0.00 C ATOM 127 O CYS A 10 6.039 -0.074 8.356 1.00 0.00 O ATOM 128 CB CYS A 10 3.807 0.207 6.770 1.00 0.00 C ATOM 129 SG CYS A 10 2.433 -0.406 5.740 1.00 0.00 S ATOM 130 OXT CYS A 10 7.362 0.759 6.807 1.00 0.00 O ATOM 0 H CYS A 10 4.774 -2.001 5.972 1.00 0.00 H new ATOM 0 HA CYS A 10 5.306 0.801 5.351 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.797 -0.323 7.723 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.640 1.261 6.990 1.00 0.00 H new TER 135 CYS A 10