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= 0.0307 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.958 -0.550 -3.698 1.00 0.00 N ATOM 11 CA PHE A 12 4.306 -1.090 -3.509 1.00 0.00 C ATOM 12 C PHE A 12 5.287 0.031 -3.202 1.00 0.00 C ATOM 13 O PHE A 12 4.917 1.207 -3.204 1.00 0.00 O ATOM 14 CB PHE A 12 4.777 -1.877 -4.747 1.00 0.00 C ATOM 15 CG PHE A 12 3.983 -3.132 -5.027 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.747 -3.073 -5.655 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.485 -4.373 -4.667 1.00 0.00 C ATOM 18 CE1 PHE A 12 2.031 -4.225 -5.915 1.00 0.00 C ATOM 19 CE2 PHE A 12 3.771 -5.527 -4.924 1.00 0.00 C ATOM 20 CZ PHE A 12 2.543 -5.453 -5.549 1.00 0.00 C ATOM 0 HA PHE A 12 4.271 -1.778 -2.664 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.723 -1.225 -5.619 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.825 -2.146 -4.614 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.340 -2.115 -5.944 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.446 -4.438 -4.179 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.070 -4.165 -6.405 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.174 -6.487 -4.636 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.984 -6.354 -5.751 1.00 0.00 H new ATOM 30 N ARG A 13 6.531 -0.330 -2.939 1.00 0.00 N ATOM 31 CA ARG A 13 7.556 0.662 -2.635 1.00 0.00 C ATOM 32 C ARG A 13 8.055 1.335 -3.896 1.00 0.00 C ATOM 33 O ARG A 13 8.463 0.671 -4.849 1.00 0.00 O ATOM 34 CB ARG A 13 8.735 0.052 -1.865 1.00 0.00 C ATOM 35 CG ARG A 13 8.382 -0.431 -0.466 1.00 0.00 C ATOM 36 CD ARG A 13 7.746 0.676 0.375 1.00 0.00 C ATOM 37 NE ARG A 13 8.555 1.903 0.396 1.00 0.00 N ATOM 38 CZ ARG A 13 9.474 2.190 1.321 1.00 0.00 C ATOM 39 NH1 ARG A 13 9.739 1.325 2.296 1.00 0.00 N ATOM 40 NH2 ARG A 13 10.132 3.340 1.263 1.00 0.00 N ATOM 0 H ARG A 13 6.858 -1.296 -2.929 1.00 0.00 H new ATOM 0 HA ARG A 13 7.088 1.411 -1.996 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.134 -0.786 -2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 13 9.530 0.794 -1.791 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.695 -1.274 -0.536 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.282 -0.793 0.031 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.756 0.904 -0.020 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.608 0.319 1.395 1.00 0.00 H new ATOM 0 HE ARG A 13 8.404 2.583 -0.349 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.239 0.437 2.340 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.442 1.550 3.000 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.935 4.003 0.513 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.835 3.562 1.968 1.00 0.00 H new ATOM 54 N SER A 14 8.012 2.647 -3.898 1.00 0.00 N ATOM 55 CA SER A 14 8.462 3.430 -5.023 1.00 0.00 C ATOM 56 C SER A 14 9.995 3.432 -5.109 1.00 0.00 C ATOM 57 O SER A 14 10.680 3.423 -4.078 1.00 0.00 O ATOM 58 CB SER A 14 7.923 4.853 -4.893 1.00 0.00 C ATOM 59 OG SER A 14 8.119 5.349 -3.575 1.00 0.00 O ATOM 0 H SER A 14 7.663 3.202 -3.117 1.00 0.00 H new ATOM 0 HA SER A 14 8.083 2.986 -5.943 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.425 5.503 -5.609 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.861 4.868 -5.138 1.00 0.00 H new ATOM 0 HG SER A 14 7.768 6.262 -3.514 1.00 0.00 H new ATOM 65 N PRO A 15 10.558 3.405 -6.335 1.00 0.00 N ATOM 66 CA PRO A 15 9.779 3.347 -7.579 1.00 0.00 C ATOM 67 C PRO A 15 9.142 1.965 -7.787 1.00 0.00 C ATOM 68 O PRO A 15 9.824 0.940 -7.724 1.00 0.00 O ATOM 69 CB PRO A 15 10.825 3.624 -8.663 1.00 0.00 C ATOM 70 CG PRO A 15 12.115 3.179 -8.068 1.00 0.00 C ATOM 71 CD PRO A 15 12.010 3.440 -6.592 1.00 0.00 C ATOM 0 HA PRO A 15 8.949 4.053 -7.583 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.601 3.076 -9.578 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.854 4.682 -8.924 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.290 2.121 -8.264 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.952 3.726 -8.501 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.538 2.683 -6.013 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.441 4.404 -6.324 1.00 0.00 H new ATOM 79 N CYS A 16 7.842 1.944 -8.024 1.00 0.00 N ATOM 80 CA CYS A 16 7.125 0.700 -8.192 1.00 0.00 C ATOM 81 C CYS A 16 6.572 0.570 -9.635 1.00 0.00 C ATOM 82 O CYS A 16 5.765 1.398 -10.063 1.00 0.00 O ATOM 83 CB CYS A 16 5.983 0.648 -7.171 1.00 0.00 C ATOM 84 SG CYS A 16 5.323 2.296 -6.716 1.00 0.00 S ATOM 0 H CYS A 16 7.263 2.780 -8.104 1.00 0.00 H new ATOM 0 HA CYS A 16 7.806 -0.135 -8.025 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.173 0.042 -7.576 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.336 0.147 -6.270 1.00 0.00 H new ATOM 89 N ALA A 17 7.011 -0.459 -10.387 1.00 0.00 N ATOM 90 CA ALA A 17 6.560 -0.652 -11.750 1.00 0.00 C ATOM 91 C ALA A 17 6.143 -2.103 -11.980 1.00 0.00 C ATOM 92 O ALA A 17 6.692 -3.013 -11.362 1.00 0.00 O ATOM 93 CB ALA A 17 7.659 -0.258 -12.726 1.00 0.00 C ATOM 0 H ALA A 17 7.676 -1.160 -10.060 1.00 0.00 H new ATOM 0 HA ALA A 17 5.692 -0.015 -11.920 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.309 -0.407 -13.747 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.916 0.791 -12.580 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.540 -0.875 -12.551 1.00 0.00 H new ATOM 99 N PRO A 18 5.168 -2.340 -12.870 1.00 0.00 N ATOM 100 CA PRO A 18 4.477 -1.276 -13.581 1.00 0.00 C ATOM 101 C PRO A 18 3.329 -0.678 -12.762 1.00 0.00 C ATOM 102 O PRO A 18 3.016 0.503 -12.891 1.00 0.00 O ATOM 103 CB PRO A 18 3.951 -1.965 -14.838 1.00 0.00 C ATOM 104 CG PRO A 18 3.820 -3.414 -14.479 1.00 0.00 C ATOM 105 CD PRO A 18 4.706 -3.675 -13.279 1.00 0.00 C ATOM 0 HA PRO A 18 5.135 -0.433 -13.794 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.991 -1.548 -15.141 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.636 -1.829 -15.675 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.783 -3.658 -14.249 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.117 -4.044 -15.318 1.00 0.00 H new ATOM 0 HD2 PRO A 18 4.155 -4.168 -12.478 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.543 -4.324 -13.536 1.00 0.00 H new ATOM 113 N PHE A 19 2.714 -1.494 -11.916 1.00 0.00 N ATOM 114 CA PHE A 19 1.631 -1.028 -11.065 1.00 0.00 C ATOM 115 C PHE A 19 2.137 -0.860 -9.650 1.00 0.00 C ATOM 116 O PHE A 19 3.132 -1.473 -9.265 1.00 0.00 O ATOM 117 CB PHE A 19 0.429 -1.990 -11.086 1.00 0.00 C ATOM 118 CG PHE A 19 0.077 -2.519 -12.451 1.00 0.00 C ATOM 119 CD1 PHE A 19 -0.168 -3.869 -12.639 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.003 -1.668 -13.545 1.00 0.00 C ATOM 121 CE1 PHE A 19 -0.482 -4.363 -13.890 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.317 -2.157 -14.797 1.00 0.00 C ATOM 123 CZ PHE A 19 -0.555 -3.505 -14.970 1.00 0.00 C ATOM 0 H PHE A 19 2.947 -2.480 -11.802 1.00 0.00 H new ATOM 0 HA PHE A 19 1.287 -0.069 -11.452 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.642 -2.832 -10.428 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.439 -1.475 -10.674 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.113 -4.544 -11.797 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.182 -0.612 -13.415 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.670 -5.418 -14.024 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.376 -1.485 -15.640 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.798 -3.889 -15.950 1.00 0.00 H new ATOM 133 N CYS A 20 1.467 -0.040 -8.881 1.00 0.00 N ATOM 134 CA CYS A 20 1.880 0.216 -7.531 1.00 0.00 C ATOM 135 C CYS A 20 0.703 0.064 -6.580 1.00 0.00 C ATOM 136 O CYS A 20 0.230 1.035 -5.997 1.00 0.00 O ATOM 137 CB CYS A 20 2.473 1.618 -7.434 1.00 0.00 C ATOM 138 SG CYS A 20 3.485 1.906 -5.952 1.00 0.00 S ATOM 0 H CYS A 20 0.629 0.463 -9.172 1.00 0.00 H new ATOM 0 HA CYS A 20 2.642 -0.509 -7.246 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.084 1.802 -8.318 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.661 2.345 -7.451 1.00 0.00 H new