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 63:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.513 6.393 4.367 1.00 0.00 N ATOM 2 CA ALA A 1 1.550 6.165 3.259 1.00 0.00 C ATOM 3 C ALA A 1 1.857 4.863 2.528 1.00 0.00 C ATOM 4 O ALA A 1 2.751 4.811 1.683 1.00 0.00 O ATOM 5 CB ALA A 1 1.580 7.335 2.287 1.00 0.00 C ATOM 0 H1 ALA A 1 2.283 7.285 4.849 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.453 5.607 5.046 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.478 6.446 3.983 1.00 0.00 H new ATOM 0 HA ALA A 1 0.551 6.086 3.687 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.870 7.156 1.480 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.309 8.251 2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.583 7.438 1.872 1.00 0.00 H new ATOM 13 N CYS A 2 1.111 3.814 2.858 1.00 0.00 N ATOM 14 CA CYS A 2 1.300 2.517 2.239 1.00 0.00 C ATOM 15 C CYS A 2 0.489 2.415 0.948 1.00 0.00 C ATOM 16 O CYS A 2 0.066 3.429 0.392 1.00 0.00 O ATOM 17 CB CYS A 2 0.877 1.427 3.223 1.00 0.00 C ATOM 18 SG CYS A 2 2.179 0.227 3.678 1.00 0.00 S ATOM 0 H CYS A 2 0.367 3.842 3.555 1.00 0.00 H new ATOM 0 HA CYS A 2 2.352 2.388 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.514 1.905 4.133 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.038 0.880 2.793 1.00 0.00 H new ATOM 23 N LEU A 3 0.272 1.191 0.474 1.00 0.00 N ATOM 24 CA LEU A 3 -0.492 0.977 -0.751 1.00 0.00 C ATOM 25 C LEU A 3 -1.954 0.648 -0.436 1.00 0.00 C ATOM 26 O LEU A 3 -2.240 -0.314 0.278 1.00 0.00 O ATOM 27 CB LEU A 3 0.137 -0.148 -1.577 1.00 0.00 C ATOM 28 CG LEU A 3 0.774 0.297 -2.894 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.341 -0.899 -3.642 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.241 1.034 -3.753 1.00 0.00 C ATOM 0 H LEU A 3 0.612 0.337 0.917 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.469 1.899 -1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.897 -0.642 -0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.630 -0.891 -1.794 1.00 0.00 H new ATOM 0 HG LEU A 3 1.593 0.980 -2.669 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.790 -0.564 -4.577 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.099 -1.386 -3.029 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.540 -1.606 -3.858 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.229 1.344 -4.686 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.081 0.374 -3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.600 1.913 -3.218 1.00 0.00 H new ATOM 42 N PRO A 4 -2.903 1.446 -0.964 1.00 0.00 N ATOM 43 CA PRO A 4 -4.338 1.232 -0.731 1.00 0.00 C ATOM 44 C PRO A 4 -4.786 -0.182 -1.085 1.00 0.00 C ATOM 45 O PRO A 4 -5.269 -0.924 -0.230 1.00 0.00 O ATOM 46 CB PRO A 4 -5.007 2.247 -1.661 1.00 0.00 C ATOM 47 CG PRO A 4 -3.987 3.313 -1.859 1.00 0.00 C ATOM 48 CD PRO A 4 -2.655 2.619 -1.825 1.00 0.00 C ATOM 0 HA PRO A 4 -4.597 1.357 0.320 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.289 1.789 -2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.918 2.649 -1.218 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.137 3.825 -2.810 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.054 4.068 -1.076 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.330 2.324 -2.823 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.877 3.262 -1.414 1.00 0.00 H new ATOM 56 N TRP A 5 -4.624 -0.548 -2.352 1.00 0.00 N ATOM 57 CA TRP A 5 -5.016 -1.876 -2.822 1.00 0.00 C ATOM 58 C TRP A 5 -3.824 -2.829 -2.822 1.00 0.00 C ATOM 59 O TRP A 5 -3.671 -3.649 -3.728 1.00 0.00 O ATOM 60 CB TRP A 5 -5.626 -1.798 -4.228 1.00 0.00 C ATOM 61 CG TRP A 5 -5.048 -0.709 -5.082 1.00 0.00 C ATOM 62 CD1 TRP A 5 -3.905 -0.770 -5.827 1.00 0.00 C ATOM 63 CD2 TRP A 5 -5.585 0.604 -5.276 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.699 0.426 -6.472 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.717 1.285 -6.150 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.716 1.270 -4.795 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -4.946 2.599 -6.553 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -6.942 2.574 -5.196 1.00 0.00 C ATOM 69 CH2 TRP A 5 -6.061 3.226 -6.068 1.00 0.00 C ATOM 0 H TRP A 5 -4.225 0.054 -3.072 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.769 -2.262 -2.135 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.481 -2.755 -4.730 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.701 -1.644 -4.139 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.258 -1.632 -5.899 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.916 0.639 -7.090 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.401 0.775 -4.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.268 3.104 -7.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.813 3.098 -4.831 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.266 4.244 -6.364 1.00 0.00 H new ATOM 80 N SER A 6 -2.985 -2.714 -1.797 1.00 0.00 N ATOM 81 CA SER A 6 -1.802 -3.561 -1.661 1.00 0.00 C ATOM 82 C SER A 6 -0.884 -3.017 -0.571 1.00 0.00 C ATOM 83 O SER A 6 0.291 -2.744 -0.817 1.00 0.00 O ATOM 84 CB SER A 6 -1.043 -3.648 -2.989 1.00 0.00 C ATOM 85 OG SER A 6 -1.441 -4.788 -3.730 1.00 0.00 O ATOM 0 H SER A 6 -3.103 -2.038 -1.043 1.00 0.00 H new ATOM 0 HA SER A 6 -2.130 -4.562 -1.382 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.225 -2.747 -3.575 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.029 -3.691 -2.797 1.00 0.00 H new ATOM 0 HG SER A 6 -2.392 -4.716 -3.955 1.00 0.00 H new ATOM 91 N ASP A 7 -1.439 -2.854 0.632 1.00 0.00 N ATOM 92 CA ASP A 7 -0.694 -2.330 1.782 1.00 0.00 C ATOM 93 C ASP A 7 0.798 -2.649 1.692 1.00 0.00 C ATOM 94 O ASP A 7 1.616 -1.755 1.470 1.00 0.00 O ATOM 95 CB ASP A 7 -1.269 -2.892 3.083 1.00 0.00 C ATOM 96 CG ASP A 7 -0.863 -2.075 4.294 1.00 0.00 C ATOM 97 OD1 ASP A 7 0.288 -2.228 4.755 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.695 -1.281 4.780 1.00 0.00 O ATOM 0 H ASP A 7 -2.412 -3.080 0.837 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.801 -1.245 1.773 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.356 -2.920 3.015 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.932 -3.920 3.212 1.00 0.00 H new ATOM 103 N GLY A 8 1.143 -3.923 1.859 1.00 0.00 N ATOM 104 CA GLY A 8 2.534 -4.332 1.788 1.00 0.00 C ATOM 105 C GLY A 8 3.408 -3.605 2.793 1.00 0.00 C ATOM 106 O GLY A 8 3.000 -2.586 3.350 1.00 0.00 O ATOM 0 H GLY A 8 0.483 -4.679 2.042 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.602 -5.406 1.962 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.912 -4.147 0.783 1.00 0.00 H new ATOM 110 N PRO A 9 4.628 -4.108 3.045 1.00 0.00 N ATOM 111 CA PRO A 9 5.556 -3.488 3.993 1.00 0.00 C ATOM 112 C PRO A 9 6.192 -2.222 3.429 1.00 0.00 C ATOM 113 O PRO A 9 7.182 -2.285 2.701 1.00 0.00 O ATOM 114 CB PRO A 9 6.613 -4.572 4.203 1.00 0.00 C ATOM 115 CG PRO A 9 6.617 -5.342 2.929 1.00 0.00 C ATOM 116 CD PRO A 9 5.198 -5.320 2.424 1.00 0.00 C ATOM 0 HA PRO A 9 5.060 -3.172 4.911 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.592 -4.138 4.407 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.364 -5.210 5.051 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.296 -4.893 2.204 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.957 -6.365 3.093 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.160 -5.269 1.336 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.653 -6.216 2.720 1.00 0.00 H new ATOM 124 N CYS A 10 5.615 -1.074 3.766 1.00 0.00 N ATOM 125 CA CYS A 10 6.125 0.206 3.288 1.00 0.00 C ATOM 126 C CYS A 10 7.006 0.867 4.343 1.00 0.00 C ATOM 127 O CYS A 10 6.453 1.542 5.237 1.00 0.00 O ATOM 128 CB CYS A 10 4.969 1.140 2.915 1.00 0.00 C ATOM 129 SG CYS A 10 3.534 0.300 2.165 1.00 0.00 S ATOM 130 OXT CYS A 10 8.242 0.704 4.268 1.00 0.00 O ATOM 0 H CYS A 10 4.794 -1.003 4.368 1.00 0.00 H new ATOM 0 HA CYS A 10 6.728 0.017 2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.639 1.666 3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.337 1.894 2.220 1.00 0.00 H new TER 135 CYS A 10