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 -29:sc= 0.883 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 2.378 -1.415 -3.888 1.00 0.00 N ATOM 11 CA PHE A 12 3.824 -1.607 -3.932 1.00 0.00 C ATOM 12 C PHE A 12 4.534 -0.370 -3.393 1.00 0.00 C ATOM 13 O PHE A 12 3.885 0.606 -3.021 1.00 0.00 O ATOM 14 CB PHE A 12 4.306 -1.926 -5.355 1.00 0.00 C ATOM 15 CG PHE A 12 3.839 -3.266 -5.880 1.00 0.00 C ATOM 16 CD1 PHE A 12 2.597 -3.408 -6.486 1.00 0.00 C ATOM 17 CD2 PHE A 12 4.655 -4.381 -5.773 1.00 0.00 C ATOM 18 CE1 PHE A 12 2.184 -4.634 -6.971 1.00 0.00 C ATOM 19 CE2 PHE A 12 4.244 -5.609 -6.255 1.00 0.00 C ATOM 20 CZ PHE A 12 3.008 -5.735 -6.855 1.00 0.00 C ATOM 0 HA PHE A 12 4.070 -2.461 -3.301 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.959 -1.143 -6.029 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.396 -1.901 -5.372 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.947 -2.550 -6.579 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.625 -4.289 -5.307 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.216 -4.731 -7.441 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.890 -6.470 -6.162 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.686 -6.694 -7.233 1.00 0.00 H new ATOM 30 N ARG A 13 5.853 -0.409 -3.351 1.00 0.00 N ATOM 31 CA ARG A 13 6.629 0.717 -2.833 1.00 0.00 C ATOM 32 C ARG A 13 7.441 1.350 -3.949 1.00 0.00 C ATOM 33 O ARG A 13 8.072 0.644 -4.739 1.00 0.00 O ATOM 34 CB ARG A 13 7.570 0.291 -1.679 1.00 0.00 C ATOM 35 CG ARG A 13 6.868 -0.133 -0.381 1.00 0.00 C ATOM 36 CD ARG A 13 6.182 -1.481 -0.521 1.00 0.00 C ATOM 37 NE ARG A 13 5.601 -1.950 0.734 1.00 0.00 N ATOM 38 CZ ARG A 13 5.239 -3.217 0.953 1.00 0.00 C ATOM 39 NH1 ARG A 13 5.417 -4.131 0.007 1.00 0.00 N ATOM 40 NH2 ARG A 13 4.700 -3.566 2.112 1.00 0.00 N ATOM 0 H ARG A 13 6.413 -1.201 -3.666 1.00 0.00 H new ATOM 0 HA ARG A 13 5.921 1.444 -2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.189 -0.537 -2.024 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.241 1.120 -1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.598 -0.179 0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.132 0.622 -0.103 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.398 -1.409 -1.275 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.903 -2.216 -0.880 1.00 0.00 H new ATOM 0 HE ARG A 13 5.464 -1.273 1.485 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.830 -3.866 -0.887 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.141 -5.099 0.174 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.560 -2.866 2.841 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.425 -4.534 2.275 1.00 0.00 H new ATOM 54 N SER A 14 7.419 2.671 -4.017 1.00 0.00 N ATOM 55 CA SER A 14 8.148 3.404 -5.040 1.00 0.00 C ATOM 56 C SER A 14 9.662 3.278 -4.830 1.00 0.00 C ATOM 57 O SER A 14 10.143 3.337 -3.699 1.00 0.00 O ATOM 58 CB SER A 14 7.730 4.874 -5.026 1.00 0.00 C ATOM 59 OG SER A 14 6.323 5.004 -5.193 1.00 0.00 O ATOM 0 H SER A 14 6.899 3.263 -3.369 1.00 0.00 H new ATOM 0 HA SER A 14 7.905 2.974 -6.012 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.032 5.333 -4.085 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.246 5.410 -5.822 1.00 0.00 H new ATOM 0 HG SER A 14 5.984 4.248 -5.716 1.00 0.00 H new ATOM 65 N PRO A 15 10.437 3.088 -5.919 1.00 0.00 N ATOM 66 CA PRO A 15 9.907 2.991 -7.287 1.00 0.00 C ATOM 67 C PRO A 15 9.156 1.677 -7.521 1.00 0.00 C ATOM 68 O PRO A 15 9.700 0.591 -7.300 1.00 0.00 O ATOM 69 CB PRO A 15 11.169 3.042 -8.173 1.00 0.00 C ATOM 70 CG PRO A 15 12.277 3.445 -7.257 1.00 0.00 C ATOM 71 CD PRO A 15 11.889 2.957 -5.898 1.00 0.00 C ATOM 0 HA PRO A 15 9.189 3.783 -7.499 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.369 2.072 -8.629 1.00 0.00 H new ATOM 0 HB3 PRO A 15 11.050 3.758 -8.986 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.223 3.006 -7.573 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.411 4.527 -7.259 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.201 1.926 -5.733 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.339 3.557 -5.107 1.00 0.00 H new ATOM 79 N CYS A 16 7.914 1.778 -7.953 1.00 0.00 N ATOM 80 CA CYS A 16 7.097 0.611 -8.192 1.00 0.00 C ATOM 81 C CYS A 16 6.647 0.560 -9.671 1.00 0.00 C ATOM 82 O CYS A 16 5.935 1.453 -10.126 1.00 0.00 O ATOM 83 CB CYS A 16 5.875 0.675 -7.271 1.00 0.00 C ATOM 84 SG CYS A 16 5.316 2.381 -6.907 1.00 0.00 S ATOM 0 H CYS A 16 7.449 2.665 -8.146 1.00 0.00 H new ATOM 0 HA CYS A 16 7.674 -0.290 -7.983 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.055 0.124 -7.731 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.111 0.172 -6.333 1.00 0.00 H new ATOM 89 N ALA A 17 7.070 -0.470 -10.428 1.00 0.00 N ATOM 90 CA ALA A 17 6.679 -0.583 -11.819 1.00 0.00 C ATOM 91 C ALA A 17 6.218 -2.004 -12.156 1.00 0.00 C ATOM 92 O ALA A 17 6.803 -2.982 -11.679 1.00 0.00 O ATOM 93 CB ALA A 17 7.825 -0.166 -12.729 1.00 0.00 C ATOM 0 H ALA A 17 7.675 -1.220 -10.092 1.00 0.00 H new ATOM 0 HA ALA A 17 5.837 0.089 -11.984 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.515 -0.257 -13.770 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.097 0.869 -12.520 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.685 -0.811 -12.549 1.00 0.00 H new ATOM 99 N PRO A 18 5.162 -2.143 -12.978 1.00 0.00 N ATOM 100 CA PRO A 18 4.409 -1.025 -13.502 1.00 0.00 C ATOM 101 C PRO A 18 3.166 -0.722 -12.657 1.00 0.00 C ATOM 102 O PRO A 18 2.534 0.320 -12.817 1.00 0.00 O ATOM 103 CB PRO A 18 4.009 -1.510 -14.896 1.00 0.00 C ATOM 104 CG PRO A 18 4.055 -3.016 -14.840 1.00 0.00 C ATOM 105 CD PRO A 18 4.656 -3.410 -13.505 1.00 0.00 C ATOM 0 HA PRO A 18 4.982 -0.098 -13.504 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.011 -1.159 -15.160 1.00 0.00 H new ATOM 0 HB3 PRO A 18 4.692 -1.126 -15.654 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.054 -3.433 -14.947 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.654 -3.411 -15.661 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.911 -3.852 -12.843 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.453 -4.144 -13.623 1.00 0.00 H new ATOM 113 N PHE A 19 2.824 -1.639 -11.756 1.00 0.00 N ATOM 114 CA PHE A 19 1.675 -1.462 -10.887 1.00 0.00 C ATOM 115 C PHE A 19 2.133 -1.049 -9.508 1.00 0.00 C ATOM 116 O PHE A 19 3.120 -1.572 -8.989 1.00 0.00 O ATOM 117 CB PHE A 19 0.832 -2.746 -10.788 1.00 0.00 C ATOM 118 CG PHE A 19 0.629 -3.467 -12.092 1.00 0.00 C ATOM 119 CD1 PHE A 19 1.120 -4.750 -12.270 1.00 0.00 C ATOM 120 CD2 PHE A 19 -0.054 -2.864 -13.136 1.00 0.00 C ATOM 121 CE1 PHE A 19 0.937 -5.418 -13.463 1.00 0.00 C ATOM 122 CE2 PHE A 19 -0.241 -3.526 -14.333 1.00 0.00 C ATOM 123 CZ PHE A 19 0.257 -4.805 -14.497 1.00 0.00 C ATOM 0 H PHE A 19 3.331 -2.513 -11.612 1.00 0.00 H new ATOM 0 HA PHE A 19 1.049 -0.681 -11.320 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.311 -3.426 -10.084 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.144 -2.493 -10.373 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.653 -5.233 -11.465 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.445 -1.865 -13.012 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.325 -6.418 -13.588 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.775 -3.046 -15.139 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.114 -5.325 -15.433 1.00 0.00 H new ATOM 133 N CYS A 20 1.448 -0.098 -8.929 1.00 0.00 N ATOM 134 CA CYS A 20 1.785 0.366 -7.615 1.00 0.00 C ATOM 135 C CYS A 20 0.533 0.442 -6.752 1.00 0.00 C ATOM 136 O CYS A 20 -0.054 1.513 -6.579 1.00 0.00 O ATOM 137 CB CYS A 20 2.478 1.722 -7.693 1.00 0.00 C ATOM 138 SG CYS A 20 3.430 2.152 -6.205 1.00 0.00 S ATOM 0 H CYS A 20 0.648 0.371 -9.353 1.00 0.00 H new ATOM 0 HA CYS A 20 2.477 -0.340 -7.155 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.146 1.728 -8.554 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.727 2.493 -7.867 1.00 0.00 H new