USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 Single : A 16 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 12 1.817 1.089 -3.714 1.00 0.00 N ATOM 11 CA PHE A 12 1.507 0.948 -5.119 1.00 0.00 C ATOM 12 C PHE A 12 2.268 -0.208 -5.722 1.00 0.00 C ATOM 13 O PHE A 12 3.431 -0.437 -5.391 1.00 0.00 O ATOM 14 CB PHE A 12 1.779 2.248 -5.881 1.00 0.00 C ATOM 15 CG PHE A 12 0.628 3.210 -5.823 1.00 0.00 C ATOM 16 CD1 PHE A 12 0.291 3.844 -4.638 1.00 0.00 C ATOM 17 CD2 PHE A 12 -0.133 3.463 -6.951 1.00 0.00 C ATOM 18 CE1 PHE A 12 -0.782 4.709 -4.578 1.00 0.00 C ATOM 19 CE2 PHE A 12 -1.204 4.329 -6.899 1.00 0.00 C ATOM 20 CZ PHE A 12 -1.531 4.951 -5.710 1.00 0.00 C ATOM 0 HA PHE A 12 0.442 0.733 -5.208 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.667 2.726 -5.468 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.998 2.014 -6.923 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.876 3.659 -3.749 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.115 2.976 -7.883 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.035 5.195 -3.647 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.787 4.521 -7.787 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.373 5.626 -5.667 1.00 0.00 H new ATOM 30 N ARG A 13 1.608 -0.936 -6.599 1.00 0.00 N ATOM 31 CA ARG A 13 2.190 -2.110 -7.232 1.00 0.00 C ATOM 32 C ARG A 13 1.284 -2.465 -8.438 1.00 0.00 C ATOM 33 O ARG A 13 0.120 -2.070 -8.452 1.00 0.00 O ATOM 34 CB ARG A 13 2.207 -3.300 -6.200 1.00 0.00 C ATOM 35 CG ARG A 13 3.455 -4.239 -6.169 1.00 0.00 C ATOM 36 CD ARG A 13 4.666 -3.627 -5.429 1.00 0.00 C ATOM 37 NE ARG A 13 5.840 -4.514 -5.455 1.00 0.00 N ATOM 38 CZ ARG A 13 7.105 -4.092 -5.365 1.00 0.00 C ATOM 39 NH1 ARG A 13 7.373 -2.792 -5.294 1.00 0.00 N ATOM 40 NH2 ARG A 13 8.100 -4.971 -5.358 1.00 0.00 N ATOM 0 H ARG A 13 0.653 -0.734 -6.896 1.00 0.00 H new ATOM 0 HA ARG A 13 3.213 -1.923 -7.560 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.085 -2.877 -5.203 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.331 -3.919 -6.393 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.182 -5.178 -5.688 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.746 -4.477 -7.192 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.924 -2.672 -5.886 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.391 -3.421 -4.394 1.00 0.00 H new ATOM 0 HE ARG A 13 5.678 -5.517 -5.548 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.612 -2.113 -5.308 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.340 -2.474 -5.225 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.899 -5.969 -5.421 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.065 -4.648 -5.289 1.00 0.00 H new ATOM 54 N SER A 14 1.792 -3.180 -9.441 1.00 0.00 N ATOM 55 CA SER A 14 0.962 -3.543 -10.562 1.00 0.00 C ATOM 56 C SER A 14 0.485 -4.983 -10.400 1.00 0.00 C ATOM 57 O SER A 14 1.267 -5.861 -10.024 1.00 0.00 O ATOM 58 CB SER A 14 1.727 -3.372 -11.887 1.00 0.00 C ATOM 59 OG SER A 14 0.862 -3.516 -13.005 1.00 0.00 O ATOM 0 H SER A 14 2.756 -3.509 -9.491 1.00 0.00 H new ATOM 0 HA SER A 14 0.096 -2.881 -10.589 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.198 -2.389 -11.913 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.527 -4.110 -11.946 1.00 0.00 H new ATOM 0 HG SER A 14 1.375 -3.401 -13.832 1.00 0.00 H new ATOM 65 N PRO A 15 -0.804 -5.251 -10.670 1.00 0.00 N ATOM 66 CA PRO A 15 -1.764 -4.245 -11.095 1.00 0.00 C ATOM 67 C PRO A 15 -2.606 -3.703 -9.932 1.00 0.00 C ATOM 68 O PRO A 15 -3.509 -2.900 -10.130 1.00 0.00 O ATOM 69 CB PRO A 15 -2.645 -5.042 -12.048 1.00 0.00 C ATOM 70 CG PRO A 15 -2.669 -6.430 -11.476 1.00 0.00 C ATOM 71 CD PRO A 15 -1.424 -6.582 -10.617 1.00 0.00 C ATOM 0 HA PRO A 15 -1.288 -3.365 -11.528 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.648 -4.620 -12.106 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.239 -5.038 -13.060 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.569 -6.586 -10.881 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.681 -7.174 -12.272 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.674 -6.868 -9.595 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.758 -7.351 -11.009 1.00 0.00 H new ATOM 79 N CYS A 16 -2.297 -4.124 -8.725 1.00 0.00 N ATOM 80 CA CYS A 16 -3.101 -3.702 -7.567 1.00 0.00 C ATOM 81 C CYS A 16 -2.259 -2.940 -6.549 1.00 0.00 C ATOM 82 O CYS A 16 -1.333 -3.505 -5.961 1.00 0.00 O ATOM 83 CB CYS A 16 -3.786 -4.912 -6.874 1.00 0.00 C ATOM 84 SG CYS A 16 -4.230 -6.286 -7.997 1.00 0.00 S ATOM 0 H CYS A 16 -1.517 -4.744 -8.508 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.874 -3.037 -7.951 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.121 -5.294 -6.100 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.690 -4.563 -6.374 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.791 -7.240 -7.315 1.00 0.00 H new ATOM 89 N PRO A 17 -2.549 -1.639 -6.314 1.00 0.00 N ATOM 90 CA PRO A 17 -3.599 -0.875 -7.007 1.00 0.00 C ATOM 91 C PRO A 17 -3.024 -0.049 -8.178 1.00 0.00 C ATOM 92 O PRO A 17 -1.810 -0.030 -8.394 1.00 0.00 O ATOM 93 CB PRO A 17 -4.046 0.063 -5.889 1.00 0.00 C ATOM 94 CG PRO A 17 -2.770 0.428 -5.216 1.00 0.00 C ATOM 95 CD PRO A 17 -1.883 -0.803 -5.300 1.00 0.00 C ATOM 0 HA PRO A 17 -4.380 -1.496 -7.445 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.559 0.941 -6.282 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.736 -0.429 -5.203 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.301 1.281 -5.706 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.944 0.713 -4.178 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -0.866 -0.546 -5.597 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.815 -1.315 -4.340 1.00 0.00 H new ATOM 103 N PRO A 18 -3.882 0.663 -8.942 1.00 0.00 N ATOM 104 CA PRO A 18 -5.326 0.656 -8.780 1.00 0.00 C ATOM 105 C PRO A 18 -6.055 -0.099 -9.908 1.00 0.00 C ATOM 106 O PRO A 18 -7.282 -0.116 -9.960 1.00 0.00 O ATOM 107 CB PRO A 18 -5.623 2.142 -8.887 1.00 0.00 C ATOM 108 CG PRO A 18 -4.630 2.650 -9.908 1.00 0.00 C ATOM 109 CD PRO A 18 -3.495 1.635 -9.965 1.00 0.00 C ATOM 0 HA PRO A 18 -5.652 0.162 -7.864 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.649 2.320 -9.208 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.498 2.643 -7.927 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.101 2.757 -10.885 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.255 3.634 -9.625 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.412 1.175 -10.950 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.531 2.093 -9.745 1.00 0.00 H new ATOM 117 N PHE A 19 -5.299 -0.724 -10.794 1.00 0.00 N ATOM 118 CA PHE A 19 -5.876 -1.417 -11.944 1.00 0.00 C ATOM 119 C PHE A 19 -6.081 -2.893 -11.638 1.00 0.00 C ATOM 120 O PHE A 19 -5.712 -3.763 -12.426 1.00 0.00 O ATOM 121 CB PHE A 19 -4.964 -1.251 -13.164 1.00 0.00 C ATOM 122 CG PHE A 19 -4.692 0.183 -13.522 1.00 0.00 C ATOM 123 CD1 PHE A 19 -3.415 0.706 -13.415 1.00 0.00 C ATOM 124 CD2 PHE A 19 -5.715 1.008 -13.953 1.00 0.00 C ATOM 125 CE1 PHE A 19 -3.164 2.026 -13.733 1.00 0.00 C ATOM 126 CE2 PHE A 19 -5.472 2.327 -14.274 1.00 0.00 C ATOM 127 CZ PHE A 19 -4.194 2.837 -14.163 1.00 0.00 C ATOM 0 H PHE A 19 -4.281 -0.769 -10.743 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.849 -0.976 -12.162 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.017 -1.754 -12.970 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.421 -1.750 -14.019 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.606 0.075 -13.079 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.717 0.614 -14.039 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.163 2.423 -13.645 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.280 2.960 -14.611 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.001 3.870 -14.413 1.00 0.00 H new