USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 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 3 CYS SG : rot 180:sc= 0.0802 USER MOD Single : A 4 SER OG : rot 180:sc= 0.0465 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 2.933 5.113 3.627 1.00 0.00 N ATOM 11 CA CYS A 2 2.650 3.719 3.302 1.00 0.00 C ATOM 12 C CYS A 2 2.660 3.579 1.787 1.00 0.00 C ATOM 13 O CYS A 2 3.421 2.768 1.289 1.00 0.00 O ATOM 14 CB CYS A 2 1.341 3.200 3.926 1.00 0.00 C ATOM 15 SG CYS A 2 1.566 1.747 5.002 1.00 0.00 S ATOM 0 HA CYS A 2 3.425 3.091 3.741 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.882 4.002 4.505 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.645 2.945 3.127 1.00 0.00 H new ATOM 20 N CYS A 3 1.928 4.406 1.036 1.00 0.00 N ATOM 21 CA CYS A 3 1.831 4.253 -0.414 1.00 0.00 C ATOM 22 C CYS A 3 3.172 4.417 -1.138 1.00 0.00 C ATOM 23 O CYS A 3 3.298 4.037 -2.303 1.00 0.00 O ATOM 24 CB CYS A 3 0.834 5.267 -0.967 1.00 0.00 C ATOM 25 SG CYS A 3 -0.662 5.517 0.018 1.00 0.00 S ATOM 0 H CYS A 3 1.393 5.189 1.411 1.00 0.00 H new ATOM 0 HA CYS A 3 1.496 3.232 -0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.341 6.226 -1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.539 4.950 -1.967 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.419 6.401 -0.560 1.00 0.00 H new ATOM 30 N SER A 4 4.166 5.008 -0.475 1.00 0.00 N ATOM 31 CA SER A 4 5.530 5.145 -0.956 1.00 0.00 C ATOM 32 C SER A 4 6.245 3.784 -0.989 1.00 0.00 C ATOM 33 O SER A 4 7.210 3.607 -1.730 1.00 0.00 O ATOM 34 CB SER A 4 6.272 6.144 -0.054 1.00 0.00 C ATOM 35 OG SER A 4 5.394 7.108 0.521 1.00 0.00 O ATOM 0 H SER A 4 4.032 5.419 0.449 1.00 0.00 H new ATOM 0 HA SER A 4 5.520 5.521 -1.979 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.784 5.602 0.741 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.039 6.655 -0.636 1.00 0.00 H new ATOM 0 HG SER A 4 5.907 7.721 1.088 1.00 0.00 H new ATOM 41 N ASP A 5 5.795 2.814 -0.195 1.00 0.00 N ATOM 42 CA ASP A 5 6.098 1.395 -0.314 1.00 0.00 C ATOM 43 C ASP A 5 4.992 0.787 -1.178 1.00 0.00 C ATOM 44 O ASP A 5 3.828 0.833 -0.779 1.00 0.00 O ATOM 45 CB ASP A 5 6.093 0.735 1.076 1.00 0.00 C ATOM 46 CG ASP A 5 5.999 -0.791 1.013 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.560 -1.406 0.076 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.364 -1.378 1.919 1.00 0.00 O ATOM 0 H ASP A 5 5.175 3.011 0.591 1.00 0.00 H new ATOM 0 HA ASP A 5 7.082 1.239 -0.756 1.00 0.00 H new ATOM 0 HB2 ASP A 5 7.002 1.016 1.609 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.253 1.122 1.653 1.00 0.00 H new ATOM 53 N PRO A 6 5.287 0.196 -2.344 1.00 0.00 N ATOM 54 CA PRO A 6 4.240 -0.350 -3.194 1.00 0.00 C ATOM 55 C PRO A 6 3.446 -1.468 -2.514 1.00 0.00 C ATOM 56 O PRO A 6 2.291 -1.725 -2.866 1.00 0.00 O ATOM 57 CB PRO A 6 4.942 -0.801 -4.476 1.00 0.00 C ATOM 58 CG PRO A 6 6.391 -1.029 -4.046 1.00 0.00 C ATOM 59 CD PRO A 6 6.596 0.005 -2.944 1.00 0.00 C ATOM 0 HA PRO A 6 3.479 0.399 -3.413 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.496 -1.712 -4.875 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.872 -0.043 -5.257 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.547 -2.044 -3.680 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.085 -0.878 -4.873 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.319 -0.345 -2.207 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.982 0.940 -3.350 1.00 0.00 H new ATOM 67 N ARG A 7 4.016 -2.125 -1.505 1.00 0.00 N ATOM 68 CA ARG A 7 3.359 -3.164 -0.727 1.00 0.00 C ATOM 69 C ARG A 7 2.396 -2.607 0.334 1.00 0.00 C ATOM 70 O ARG A 7 1.637 -3.380 0.927 1.00 0.00 O ATOM 71 CB ARG A 7 4.446 -4.072 -0.157 1.00 0.00 C ATOM 72 CG ARG A 7 4.031 -5.531 0.039 1.00 0.00 C ATOM 73 CD ARG A 7 4.421 -6.479 -1.110 1.00 0.00 C ATOM 74 NE ARG A 7 3.858 -6.090 -2.415 1.00 0.00 N ATOM 75 CZ ARG A 7 4.268 -6.533 -3.614 1.00 0.00 C ATOM 76 NH1 ARG A 7 5.217 -7.452 -3.743 1.00 0.00 N ATOM 77 NH2 ARG A 7 3.706 -6.035 -4.705 1.00 0.00 N ATOM 0 H ARG A 7 4.972 -1.942 -1.201 1.00 0.00 H new ATOM 0 HA ARG A 7 2.704 -3.751 -1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.309 -4.042 -0.822 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.768 -3.669 0.803 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.479 -5.900 0.962 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.950 -5.571 0.172 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.508 -6.513 -1.188 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.087 -7.488 -0.866 1.00 0.00 H new ATOM 0 HE ARG A 7 3.086 -5.423 -2.406 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.661 -7.846 -2.914 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.502 -7.764 -4.671 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.975 -5.328 -4.625 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.004 -6.359 -5.625 1.00 0.00 H new ATOM 91 N CYS A 8 2.347 -1.288 0.499 1.00 0.00 N ATOM 92 CA CYS A 8 1.373 -0.510 1.258 1.00 0.00 C ATOM 93 C CYS A 8 0.683 0.578 0.420 1.00 0.00 C ATOM 94 O CYS A 8 0.250 1.597 0.957 1.00 0.00 O ATOM 95 CB CYS A 8 2.004 0.027 2.546 1.00 0.00 C ATOM 96 SG CYS A 8 0.861 0.152 3.940 1.00 0.00 S ATOM 0 H CYS A 8 3.048 -0.685 0.068 1.00 0.00 H new ATOM 0 HA CYS A 8 0.565 -1.183 1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.833 -0.622 2.828 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.425 1.013 2.347 1.00 0.00 H new ATOM 101 N ALA A 9 0.560 0.361 -0.892 1.00 0.00 N ATOM 102 CA ALA A 9 -0.127 1.247 -1.829 1.00 0.00 C ATOM 103 C ALA A 9 -1.511 0.727 -2.241 1.00 0.00 C ATOM 104 O ALA A 9 -2.172 1.338 -3.082 1.00 0.00 O ATOM 105 CB ALA A 9 0.765 1.472 -3.050 1.00 0.00 C ATOM 0 H ALA A 9 0.950 -0.466 -1.344 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.308 2.195 -1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.259 2.132 -3.754 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.704 1.928 -2.736 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.969 0.516 -3.532 1.00 0.00 H new ATOM 111 N TRP A 10 -1.976 -0.388 -1.676 1.00 0.00 N ATOM 112 CA TRP A 10 -3.345 -0.848 -1.747 1.00 0.00 C ATOM 113 C TRP A 10 -4.331 0.285 -1.435 1.00 0.00 C ATOM 114 O TRP A 10 -4.067 1.138 -0.582 1.00 0.00 O ATOM 115 CB TRP A 10 -3.444 -2.061 -0.818 1.00 0.00 C ATOM 116 CG TRP A 10 -3.419 -1.770 0.652 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.340 -1.864 1.458 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.500 -1.299 1.500 1.00 0.00 C ATOM 119 NE1 TRP A 10 -2.678 -1.470 2.739 1.00 0.00 N ATOM 120 CE2 TRP A 10 -3.999 -1.090 2.817 1.00 0.00 C ATOM 121 CE3 TRP A 10 -5.859 -1.025 1.274 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -4.810 -0.606 3.854 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -6.682 -0.533 2.300 1.00 0.00 C ATOM 124 CH2 TRP A 10 -6.159 -0.319 3.589 1.00 0.00 C ATOM 0 H TRP A 10 -1.377 -1.014 -1.137 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.625 -1.158 -2.754 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.367 -2.594 -1.047 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.621 -2.737 -1.048 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.360 -2.197 1.148 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.030 -1.462 3.527 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.278 -1.196 0.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.403 -0.456 4.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.721 -0.318 2.099 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.794 0.065 4.373 1.00 0.00 H new