USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 53 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 8 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ARG A 2 -7.044 -1.642 3.367 1.00 0.00 N ATOM 8 CA ARG A 2 -7.257 -0.270 2.816 1.00 0.00 C ATOM 9 C ARG A 2 -6.727 -0.220 1.336 1.00 0.00 C ATOM 10 O ARG A 2 -7.106 -1.057 0.514 1.00 0.00 O ATOM 11 CB ARG A 2 -6.659 0.717 3.875 1.00 0.00 C ATOM 12 CG ARG A 2 -6.943 2.235 3.674 1.00 0.00 C ATOM 13 CD ARG A 2 -8.085 2.828 4.522 1.00 0.00 C ATOM 14 NE ARG A 2 -9.417 2.350 4.061 1.00 0.00 N ATOM 15 CZ ARG A 2 -10.574 2.579 4.680 1.00 0.00 C ATOM 16 NH1 ARG A 2 -11.656 2.061 4.176 1.00 0.00 N ATOM 17 NH2 ARG A 2 -10.683 3.300 5.769 1.00 0.00 N ATOM 0 HA ARG A 2 -8.295 0.039 2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.037 0.430 4.856 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.578 0.575 3.896 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.029 2.787 3.894 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.173 2.405 2.622 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.942 2.555 5.567 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.050 3.916 4.469 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.446 1.802 3.201 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -11.604 1.496 3.328 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.556 2.220 4.629 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.853 3.721 6.187 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.598 3.440 6.198 1.00 0.00 H new ATOM 31 N ALA A 3 -5.846 0.733 0.983 1.00 0.00 N ATOM 32 CA ALA A 3 -5.051 0.694 -0.281 1.00 0.00 C ATOM 33 C ALA A 3 -3.686 -0.087 -0.238 1.00 0.00 C ATOM 34 O ALA A 3 -2.994 -0.172 -1.255 1.00 0.00 O ATOM 35 CB ALA A 3 -4.818 2.178 -0.634 1.00 0.00 C ATOM 0 H ALA A 3 -5.657 1.555 1.557 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.612 0.127 -1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.238 2.246 -1.555 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.779 2.674 -0.772 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.272 2.663 0.175 1.00 0.00 H new ATOM 51 N ARG A 5 -0.819 1.030 1.492 1.00 0.00 N ATOM 52 CA ARG A 5 0.341 1.956 1.678 1.00 0.00 C ATOM 53 C ARG A 5 1.089 1.771 3.040 1.00 0.00 C ATOM 54 O ARG A 5 2.320 1.734 3.063 1.00 0.00 O ATOM 55 CB ARG A 5 -0.132 3.432 1.496 1.00 0.00 C ATOM 56 CG ARG A 5 -0.188 3.919 0.031 1.00 0.00 C ATOM 57 CD ARG A 5 -0.494 5.426 -0.069 1.00 0.00 C ATOM 58 NE ARG A 5 -0.941 5.759 -1.450 1.00 0.00 N ATOM 59 CZ ARG A 5 -1.044 6.987 -1.958 1.00 0.00 C ATOM 60 NH1 ARG A 5 -1.604 7.123 -3.124 1.00 0.00 N ATOM 61 NH2 ARG A 5 -0.609 8.065 -1.353 1.00 0.00 N ATOM 0 HA ARG A 5 1.073 1.702 0.911 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.123 3.538 1.937 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.538 4.085 2.056 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.764 3.710 -0.456 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.952 3.358 -0.508 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.268 5.698 0.649 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.394 6.005 0.185 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.190 4.980 -2.060 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.949 6.303 -3.623 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.698 8.050 -3.540 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.161 7.992 -0.439 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.718 8.977 -1.796 1.00 0.00 H new ATOM 75 N PHE A 6 0.351 1.711 4.161 1.00 0.00 N ATOM 76 CA PHE A 6 0.931 1.627 5.538 1.00 0.00 C ATOM 77 C PHE A 6 0.888 0.176 6.117 1.00 0.00 C ATOM 78 O PHE A 6 1.886 -0.307 6.655 1.00 0.00 O ATOM 79 CB PHE A 6 0.230 2.666 6.470 1.00 0.00 C ATOM 80 CG PHE A 6 0.236 4.129 5.973 1.00 0.00 C ATOM 81 CD1 PHE A 6 -0.922 4.681 5.415 1.00 0.00 C ATOM 82 CD2 PHE A 6 1.420 4.876 5.973 1.00 0.00 C ATOM 83 CE1 PHE A 6 -0.894 5.956 4.853 1.00 0.00 C ATOM 84 CE2 PHE A 6 1.445 6.151 5.412 1.00 0.00 C ATOM 85 CZ PHE A 6 0.291 6.688 4.851 1.00 0.00 C ATOM 0 H PHE A 6 -0.669 1.719 4.152 1.00 0.00 H new ATOM 0 HA PHE A 6 1.989 1.881 5.480 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.805 2.356 6.614 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.712 2.632 7.447 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.842 4.116 5.420 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.317 4.462 6.409 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.790 6.376 4.420 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.361 6.723 5.413 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.314 7.675 4.413 1.00 0.00 H new ATOM 95 N PHE A 7 -0.248 -0.530 5.974 1.00 0.00 N ATOM 96 CA PHE A 7 -0.439 -1.938 6.445 1.00 0.00 C ATOM 97 C PHE A 7 0.179 -3.076 5.529 1.00 0.00 C ATOM 98 O PHE A 7 -0.139 -4.252 5.715 1.00 0.00 O ATOM 99 CB PHE A 7 -1.979 -2.150 6.673 1.00 0.00 C ATOM 100 CG PHE A 7 -2.781 -1.050 7.415 1.00 0.00 C ATOM 101 CD1 PHE A 7 -3.477 -0.085 6.674 1.00 0.00 C ATOM 102 CD2 PHE A 7 -2.717 -0.927 8.807 1.00 0.00 C ATOM 103 CE1 PHE A 7 -4.077 0.996 7.311 1.00 0.00 C ATOM 104 CE2 PHE A 7 -3.327 0.154 9.445 1.00 0.00 C ATOM 105 CZ PHE A 7 -4.001 1.115 8.697 1.00 0.00 C ATOM 0 H PHE A 7 -1.078 -0.145 5.523 1.00 0.00 H new ATOM 0 HA PHE A 7 0.132 -2.047 7.367 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.441 -2.293 5.696 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.106 -3.081 7.225 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.548 -0.182 5.601 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.194 -1.671 9.390 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.601 1.742 6.732 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.276 0.245 10.520 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.466 1.955 9.192 1.00 0.00 H new ATOM 115 N CYS A 8 1.054 -2.740 4.556 1.00 0.00 N ATOM 116 CA CYS A 8 1.798 -3.710 3.705 1.00 0.00 C ATOM 117 C CYS A 8 3.277 -3.881 4.182 1.00 0.00 C ATOM 118 O CYS A 8 3.736 -3.436 5.376 1.00 0.00 O ATOM 119 CB CYS A 8 1.691 -3.176 2.250 1.00 0.00 C ATOM 120 SG CYS A 8 0.193 -3.730 1.411 1.00 0.00 S ATOM 121 OXT CYS A 8 4.058 -4.527 3.265 1.00 0.00 O ATOM 0 H CYS A 8 1.271 -1.769 4.331 1.00 0.00 H new ATOM 0 HA CYS A 8 1.371 -4.711 3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.712 -2.086 2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.562 -3.503 1.683 1.00 0.00 H new ATOM 0 HG CYS A 8 0.167 -3.247 0.205 1.00 0.00 H new