USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 63 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 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.760 0.676 -3.335 1.00 0.00 N ATOM 11 CA PHE A 12 4.045 0.205 -2.809 1.00 0.00 C ATOM 12 C PHE A 12 5.076 1.324 -2.780 1.00 0.00 C ATOM 13 O PHE A 12 4.780 2.466 -3.145 1.00 0.00 O ATOM 14 CB PHE A 12 4.580 -0.990 -3.615 1.00 0.00 C ATOM 15 CG PHE A 12 3.836 -2.269 -3.359 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.581 -2.487 -3.903 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.397 -3.255 -2.567 1.00 0.00 C ATOM 18 CE1 PHE A 12 1.903 -3.661 -3.659 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.723 -4.431 -2.322 1.00 0.00 C ATOM 20 CZ PHE A 12 2.475 -4.634 -2.868 1.00 0.00 C ATOM 0 HA PHE A 12 3.868 -0.126 -1.786 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.526 -0.754 -4.678 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.633 -1.138 -3.375 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.129 -1.728 -4.525 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.375 -3.101 -2.136 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.924 -3.819 -4.087 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.173 -5.193 -1.703 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.945 -5.555 -2.676 1.00 0.00 H new ATOM 30 N ARG A 13 6.269 0.999 -2.323 1.00 0.00 N ATOM 31 CA ARG A 13 7.361 1.967 -2.251 1.00 0.00 C ATOM 32 C ARG A 13 7.816 2.371 -3.645 1.00 0.00 C ATOM 33 O ARG A 13 8.038 1.519 -4.506 1.00 0.00 O ATOM 34 CB ARG A 13 8.554 1.392 -1.470 1.00 0.00 C ATOM 35 CG ARG A 13 9.740 2.330 -1.398 1.00 0.00 C ATOM 36 CD ARG A 13 10.934 1.652 -0.766 1.00 0.00 C ATOM 37 NE ARG A 13 12.116 2.511 -0.772 1.00 0.00 N ATOM 38 CZ ARG A 13 13.332 2.119 -0.384 1.00 0.00 C ATOM 39 NH1 ARG A 13 13.531 0.870 0.029 1.00 0.00 N ATOM 40 NH2 ARG A 13 14.345 2.974 -0.416 1.00 0.00 N ATOM 0 H ARG A 13 6.514 0.066 -1.992 1.00 0.00 H new ATOM 0 HA ARG A 13 6.987 2.847 -1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.232 1.149 -0.458 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.868 0.459 -1.937 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.000 2.670 -2.401 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.473 3.215 -0.820 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.693 1.374 0.260 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.153 0.729 -1.303 1.00 0.00 H new ATOM 0 HE ARG A 13 12.005 3.473 -1.093 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.754 0.210 0.050 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.461 0.573 0.325 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.195 3.931 -0.737 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.274 2.675 -0.120 1.00 0.00 H new ATOM 54 N SER A 14 7.953 3.662 -3.858 1.00 0.00 N ATOM 55 CA SER A 14 8.413 4.183 -5.124 1.00 0.00 C ATOM 56 C SER A 14 9.945 4.087 -5.203 1.00 0.00 C ATOM 57 O SER A 14 10.636 4.296 -4.201 1.00 0.00 O ATOM 58 CB SER A 14 7.957 5.637 -5.279 1.00 0.00 C ATOM 59 OG SER A 14 6.555 5.753 -5.059 1.00 0.00 O ATOM 0 H SER A 14 7.749 4.377 -3.160 1.00 0.00 H new ATOM 0 HA SER A 14 7.987 3.593 -5.935 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.494 6.269 -4.572 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.204 5.996 -6.278 1.00 0.00 H new ATOM 0 HG SER A 14 6.284 6.689 -5.161 1.00 0.00 H new ATOM 65 N PRO A 15 10.499 3.762 -6.383 1.00 0.00 N ATOM 66 CA PRO A 15 9.717 3.520 -7.593 1.00 0.00 C ATOM 67 C PRO A 15 9.134 2.106 -7.636 1.00 0.00 C ATOM 68 O PRO A 15 9.800 1.135 -7.271 1.00 0.00 O ATOM 69 CB PRO A 15 10.745 3.700 -8.703 1.00 0.00 C ATOM 70 CG PRO A 15 12.034 3.265 -8.093 1.00 0.00 C ATOM 71 CD PRO A 15 11.946 3.602 -6.623 1.00 0.00 C ATOM 0 HA PRO A 15 8.856 4.185 -7.667 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.496 3.097 -9.576 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.793 4.737 -9.035 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.191 2.196 -8.238 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.876 3.777 -8.559 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.368 2.810 -6.005 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.493 4.515 -6.389 1.00 0.00 H new ATOM 79 N CYS A 16 7.897 1.998 -8.071 1.00 0.00 N ATOM 80 CA CYS A 16 7.233 0.719 -8.172 1.00 0.00 C ATOM 81 C CYS A 16 6.596 0.565 -9.575 1.00 0.00 C ATOM 82 O CYS A 16 5.720 1.351 -9.945 1.00 0.00 O ATOM 83 CB CYS A 16 6.158 0.635 -7.084 1.00 0.00 C ATOM 84 SG CYS A 16 5.405 2.250 -6.668 1.00 0.00 S ATOM 0 H CYS A 16 7.326 2.791 -8.363 1.00 0.00 H new ATOM 0 HA CYS A 16 7.954 -0.087 -8.033 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.374 -0.048 -7.412 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.598 0.206 -6.183 1.00 0.00 H new ATOM 89 N ALA A 17 7.039 -0.430 -10.361 1.00 0.00 N ATOM 90 CA ALA A 17 6.519 -0.626 -11.694 1.00 0.00 C ATOM 91 C ALA A 17 6.146 -2.093 -11.925 1.00 0.00 C ATOM 92 O ALA A 17 6.705 -2.989 -11.287 1.00 0.00 O ATOM 93 CB ALA A 17 7.548 -0.167 -12.718 1.00 0.00 C ATOM 0 H ALA A 17 7.755 -1.102 -10.083 1.00 0.00 H new ATOM 0 HA ALA A 17 5.613 -0.030 -11.808 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.153 -0.316 -13.723 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.765 0.890 -12.567 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.464 -0.746 -12.599 1.00 0.00 H new ATOM 99 N PRO A 18 5.187 -2.358 -12.830 1.00 0.00 N ATOM 100 CA PRO A 18 4.459 -1.308 -13.540 1.00 0.00 C ATOM 101 C PRO A 18 3.360 -0.670 -12.678 1.00 0.00 C ATOM 102 O PRO A 18 3.241 0.553 -12.620 1.00 0.00 O ATOM 103 CB PRO A 18 3.860 -2.035 -14.744 1.00 0.00 C ATOM 104 CG PRO A 18 3.730 -3.460 -14.315 1.00 0.00 C ATOM 105 CD PRO A 18 4.790 -3.707 -13.269 1.00 0.00 C ATOM 0 HA PRO A 18 5.109 -0.478 -13.817 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.891 -1.615 -15.016 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.503 -1.944 -15.619 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.737 -3.651 -13.909 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.862 -4.131 -15.163 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.401 -4.297 -12.439 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.636 -4.256 -13.682 1.00 0.00 H new ATOM 113 N PHE A 19 2.568 -1.493 -12.009 1.00 0.00 N ATOM 114 CA PHE A 19 1.521 -0.983 -11.135 1.00 0.00 C ATOM 115 C PHE A 19 2.055 -0.894 -9.720 1.00 0.00 C ATOM 116 O PHE A 19 3.004 -1.590 -9.369 1.00 0.00 O ATOM 117 CB PHE A 19 0.264 -1.869 -11.185 1.00 0.00 C ATOM 118 CG PHE A 19 -0.099 -2.337 -12.570 1.00 0.00 C ATOM 119 CD1 PHE A 19 -0.411 -3.664 -12.803 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.107 -1.453 -13.638 1.00 0.00 C ATOM 121 CE1 PHE A 19 -0.724 -4.105 -14.075 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.421 -1.887 -14.908 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.728 -3.215 -15.129 1.00 0.00 C ATOM 0 H PHE A 19 2.628 -2.510 -12.053 1.00 0.00 H new ATOM 0 HA PHE A 19 1.230 0.009 -11.480 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.419 -2.739 -10.547 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.576 -1.314 -10.768 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.410 -4.364 -11.981 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.135 -0.414 -13.473 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.965 -5.144 -14.243 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.427 -1.188 -15.731 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.971 -3.556 -16.125 1.00 0.00 H new ATOM 133 N CYS A 20 1.465 -0.047 -8.916 1.00 0.00 N ATOM 134 CA CYS A 20 1.932 0.150 -7.580 1.00 0.00 C ATOM 135 C CYS A 20 0.780 0.032 -6.594 1.00 0.00 C ATOM 136 O CYS A 20 0.186 1.030 -6.193 1.00 0.00 O ATOM 137 CB CYS A 20 2.593 1.520 -7.480 1.00 0.00 C ATOM 138 SG CYS A 20 3.563 1.775 -5.974 1.00 0.00 S ATOM 0 H CYS A 20 0.655 0.518 -9.172 1.00 0.00 H new ATOM 0 HA CYS A 20 2.664 -0.619 -7.331 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.243 1.660 -8.344 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.821 2.287 -7.534 1.00 0.00 H new