USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 hydrogens (2 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 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 11 1.538 2.992 -1.668 1.00 0.00 N ATOM 2 CA GLY A 11 1.937 1.659 -2.152 1.00 0.00 C ATOM 3 C GLY A 11 1.299 1.324 -3.476 1.00 0.00 C ATOM 4 O GLY A 11 0.157 0.868 -3.524 1.00 0.00 O ATOM 0 HA2 GLY A 11 3.022 1.619 -2.252 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.657 0.907 -1.414 1.00 0.00 H new ATOM 10 N PHE A 12 2.028 1.560 -4.548 1.00 0.00 N ATOM 11 CA PHE A 12 1.547 1.282 -5.886 1.00 0.00 C ATOM 12 C PHE A 12 2.388 0.213 -6.544 1.00 0.00 C ATOM 13 O PHE A 12 3.612 0.185 -6.386 1.00 0.00 O ATOM 14 CB PHE A 12 1.526 2.555 -6.734 1.00 0.00 C ATOM 15 CG PHE A 12 0.247 3.324 -6.607 1.00 0.00 C ATOM 16 CD1 PHE A 12 -0.083 3.959 -5.422 1.00 0.00 C ATOM 17 CD2 PHE A 12 -0.636 3.397 -7.671 1.00 0.00 C ATOM 18 CE1 PHE A 12 -1.270 4.650 -5.300 1.00 0.00 C ATOM 19 CE2 PHE A 12 -1.823 4.090 -7.555 1.00 0.00 C ATOM 20 CZ PHE A 12 -2.141 4.715 -6.366 1.00 0.00 C ATOM 0 H PHE A 12 2.970 1.950 -4.516 1.00 0.00 H new ATOM 0 HA PHE A 12 0.525 0.912 -5.809 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.358 3.194 -6.440 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.682 2.290 -7.780 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.597 3.913 -4.584 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.393 2.906 -8.602 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.517 5.140 -4.370 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.502 4.144 -8.393 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.072 5.255 -6.271 1.00 0.00 H new ATOM 30 N ARG A 13 1.732 -0.661 -7.279 1.00 0.00 N ATOM 31 CA ARG A 13 2.394 -1.778 -7.940 1.00 0.00 C ATOM 32 C ARG A 13 1.400 -2.485 -8.862 1.00 0.00 C ATOM 33 O ARG A 13 0.214 -2.159 -8.847 1.00 0.00 O ATOM 34 CB ARG A 13 3.052 -2.788 -6.943 1.00 0.00 C ATOM 35 CG ARG A 13 2.084 -3.630 -6.086 1.00 0.00 C ATOM 36 CD ARG A 13 1.851 -3.041 -4.675 1.00 0.00 C ATOM 37 NE ARG A 13 0.800 -3.760 -3.942 1.00 0.00 N ATOM 38 CZ ARG A 13 0.649 -3.734 -2.620 1.00 0.00 C ATOM 39 NH1 ARG A 13 1.487 -3.037 -1.862 1.00 0.00 N ATOM 40 NH2 ARG A 13 -0.343 -4.412 -2.055 1.00 0.00 N ATOM 0 H ARG A 13 0.725 -0.621 -7.438 1.00 0.00 H new ATOM 0 HA ARG A 13 3.216 -1.368 -8.527 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.685 -3.468 -7.513 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.706 -2.230 -6.273 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.127 -3.710 -6.602 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.479 -4.641 -5.990 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.781 -3.082 -4.108 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.577 -1.990 -4.762 1.00 0.00 H new ATOM 0 HE ARG A 13 0.140 -4.318 -4.484 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.252 -2.517 -2.292 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.366 -3.021 -0.849 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.987 -4.951 -2.634 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.461 -4.394 -1.042 1.00 0.00 H new ATOM 54 N SER A 14 1.865 -3.438 -9.661 1.00 0.00 N ATOM 55 CA SER A 14 0.991 -4.115 -10.587 1.00 0.00 C ATOM 56 C SER A 14 0.555 -5.474 -10.031 1.00 0.00 C ATOM 57 O SER A 14 1.353 -6.189 -9.420 1.00 0.00 O ATOM 58 CB SER A 14 1.699 -4.287 -11.929 1.00 0.00 C ATOM 59 OG SER A 14 2.219 -3.043 -12.384 1.00 0.00 O ATOM 0 H SER A 14 2.835 -3.751 -9.680 1.00 0.00 H new ATOM 0 HA SER A 14 0.096 -3.510 -10.731 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.508 -5.011 -11.829 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.002 -4.687 -12.665 1.00 0.00 H new ATOM 0 HG SER A 14 2.671 -3.172 -13.244 1.00 0.00 H new ATOM 65 N PRO A 15 -0.727 -5.844 -10.218 1.00 0.00 N ATOM 66 CA PRO A 15 -1.715 -5.010 -10.886 1.00 0.00 C ATOM 67 C PRO A 15 -2.589 -4.231 -9.895 1.00 0.00 C ATOM 68 O PRO A 15 -3.511 -3.527 -10.290 1.00 0.00 O ATOM 69 CB PRO A 15 -2.558 -6.052 -11.610 1.00 0.00 C ATOM 70 CG PRO A 15 -2.553 -7.244 -10.696 1.00 0.00 C ATOM 71 CD PRO A 15 -1.303 -7.141 -9.836 1.00 0.00 C ATOM 0 HA PRO A 15 -1.264 -4.250 -11.525 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.571 -5.691 -11.785 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.135 -6.297 -12.584 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.448 -7.257 -10.075 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.550 -8.170 -11.271 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.543 -7.176 -8.773 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.612 -7.960 -10.033 1.00 0.00 H new ATOM 79 N CYS A 16 -2.286 -4.347 -8.615 1.00 0.00 N ATOM 80 CA CYS A 16 -3.112 -3.693 -7.591 1.00 0.00 C ATOM 81 C CYS A 16 -2.249 -2.937 -6.591 1.00 0.00 C ATOM 82 O CYS A 16 -1.306 -3.502 -6.038 1.00 0.00 O ATOM 83 CB CYS A 16 -3.998 -4.721 -6.829 1.00 0.00 C ATOM 84 SG CYS A 16 -4.556 -6.150 -7.829 1.00 0.00 S ATOM 0 H CYS A 16 -1.492 -4.875 -8.254 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.760 -2.988 -8.112 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.440 -5.093 -5.970 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.875 -4.204 -6.439 1.00 0.00 H new ATOM 89 N PRO A 17 -2.543 -1.640 -6.344 1.00 0.00 N ATOM 90 CA PRO A 17 -3.602 -0.882 -7.025 1.00 0.00 C ATOM 91 C PRO A 17 -3.036 -0.042 -8.196 1.00 0.00 C ATOM 92 O PRO A 17 -1.823 -0.027 -8.421 1.00 0.00 O ATOM 93 CB PRO A 17 -4.061 0.040 -5.896 1.00 0.00 C ATOM 94 CG PRO A 17 -2.796 0.394 -5.190 1.00 0.00 C ATOM 95 CD PRO A 17 -1.879 -0.810 -5.320 1.00 0.00 C ATOM 0 HA PRO A 17 -4.380 -1.506 -7.466 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.565 0.926 -6.283 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.764 -0.461 -5.231 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.339 1.279 -5.633 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.988 0.624 -4.142 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.875 -0.518 -5.629 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.779 -1.343 -4.374 1.00 0.00 H new ATOM 103 N PRO A 18 -3.896 0.682 -8.956 1.00 0.00 N ATOM 104 CA PRO A 18 -5.342 0.686 -8.792 1.00 0.00 C ATOM 105 C PRO A 18 -6.075 -0.093 -9.901 1.00 0.00 C ATOM 106 O PRO A 18 -7.298 -0.169 -9.906 1.00 0.00 O ATOM 107 CB PRO A 18 -5.640 2.174 -8.928 1.00 0.00 C ATOM 108 CG PRO A 18 -4.632 2.670 -9.941 1.00 0.00 C ATOM 109 CD PRO A 18 -3.503 1.645 -9.985 1.00 0.00 C ATOM 0 HA PRO A 18 -5.666 0.215 -7.864 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.661 2.345 -9.268 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.531 2.690 -7.974 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.093 2.778 -10.923 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.251 3.651 -9.658 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.420 1.177 -10.966 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.537 2.099 -9.766 1.00 0.00 H new ATOM 117 N PHE A 19 -5.323 -0.674 -10.823 1.00 0.00 N ATOM 118 CA PHE A 19 -5.910 -1.394 -11.952 1.00 0.00 C ATOM 119 C PHE A 19 -6.106 -2.864 -11.601 1.00 0.00 C ATOM 120 O PHE A 19 -5.734 -3.756 -12.364 1.00 0.00 O ATOM 121 CB PHE A 19 -5.006 -1.263 -13.186 1.00 0.00 C ATOM 122 CG PHE A 19 -4.646 0.158 -13.531 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.344 0.610 -13.379 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.605 1.039 -13.999 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.007 1.913 -13.688 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.273 2.345 -14.311 1.00 0.00 C ATOM 127 CZ PHE A 19 -3.972 2.782 -14.154 1.00 0.00 C ATOM 0 H PHE A 19 -4.303 -0.663 -10.815 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.883 -0.957 -12.176 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.090 -1.828 -13.015 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.506 -1.718 -14.041 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.584 -0.065 -13.014 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.624 0.703 -14.122 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.989 2.252 -13.565 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.030 3.022 -14.677 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.711 3.802 -14.396 1.00 0.00 H new ATOM 137 N CYS A 20 -6.706 -3.110 -10.456 1.00 0.00 N ATOM 138 CA CYS A 20 -6.889 -4.461 -9.972 1.00 0.00 C ATOM 139 C CYS A 20 -8.134 -5.093 -10.579 1.00 0.00 C ATOM 140 O CYS A 20 -9.212 -5.056 -9.990 1.00 0.00 O ATOM 141 CB CYS A 20 -6.982 -4.468 -8.448 1.00 0.00 C ATOM 142 SG CYS A 20 -6.579 -6.073 -7.691 1.00 0.00 S ATOM 0 H CYS A 20 -7.077 -2.387 -9.840 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.025 -5.052 -10.276 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.308 -3.710 -8.049 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.992 -4.182 -8.154 1.00 0.00 H new HETATM 147 N NH2 A 21 -7.985 -5.675 -11.754 1.00 0.00 N TER 150 NH2 A 21