USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 58 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 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.372 -10.112 -0.251 1.00 0.00 N ATOM 2 CA ARG A 1 0.796 -8.800 -0.669 1.00 0.00 C ATOM 3 C ARG A 1 1.888 -7.690 -0.838 1.00 0.00 C ATOM 4 O ARG A 1 2.549 -7.331 0.141 1.00 0.00 O ATOM 5 CB ARG A 1 -0.250 -8.385 0.414 1.00 0.00 C ATOM 6 CG ARG A 1 -1.158 -7.156 0.152 1.00 0.00 C ATOM 7 CD ARG A 1 -2.264 -6.955 1.220 1.00 0.00 C ATOM 8 NE ARG A 1 -3.297 -8.028 1.141 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.255 -8.237 2.042 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.998 -9.302 1.913 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.457 -7.445 3.066 1.00 0.00 N ATOM 0 H1 ARG A 1 0.608 -10.811 -0.153 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.050 -10.438 -0.969 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.859 -10.002 0.661 1.00 0.00 H new ATOM 0 HA ARG A 1 0.329 -8.908 -1.648 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.900 -9.242 0.589 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.292 -8.201 1.342 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.538 -6.260 0.112 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.626 -7.264 -0.826 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.816 -6.951 2.214 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.736 -5.982 1.079 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.267 -8.650 0.334 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.836 -9.946 1.139 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.740 -9.491 2.587 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.866 -6.624 3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.205 -7.649 3.729 1.00 0.00 H new ATOM 26 N ALA A 2 2.022 -7.138 -2.046 1.00 0.00 N ATOM 27 CA ALA A 2 2.885 -5.939 -2.270 1.00 0.00 C ATOM 28 C ALA A 2 2.139 -4.620 -1.906 1.00 0.00 C ATOM 29 O ALA A 2 1.558 -3.984 -2.785 1.00 0.00 O ATOM 30 CB ALA A 2 3.346 -6.042 -3.738 1.00 0.00 C ATOM 0 H ALA A 2 1.557 -7.485 -2.885 1.00 0.00 H new ATOM 0 HA ALA A 2 3.756 -5.913 -1.616 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.986 -5.193 -3.979 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.902 -6.968 -3.880 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.475 -6.037 -4.394 1.00 0.00 H new ATOM 36 N CYS A 3 2.179 -4.213 -0.614 1.00 0.00 N ATOM 37 CA CYS A 3 1.544 -2.948 -0.090 1.00 0.00 C ATOM 38 C CYS A 3 -0.025 -2.812 -0.327 1.00 0.00 C ATOM 39 O CYS A 3 -0.648 -3.657 -0.938 1.00 0.00 O ATOM 40 CB CYS A 3 2.406 -1.759 -0.649 1.00 0.00 C ATOM 41 SG CYS A 3 2.120 -0.203 0.209 1.00 0.00 S ATOM 0 H CYS A 3 2.654 -4.749 0.112 1.00 0.00 H new ATOM 0 HA CYS A 3 1.564 -2.953 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.462 -2.018 -0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.186 -1.627 -1.708 1.00 0.00 H new ATOM 46 N ARG A 4 -0.696 -1.811 0.334 1.00 0.00 N ATOM 47 CA ARG A 4 -2.033 -1.349 -0.136 1.00 0.00 C ATOM 48 C ARG A 4 -1.893 -0.279 -1.263 1.00 0.00 C ATOM 49 O ARG A 4 -2.454 -0.501 -2.342 1.00 0.00 O ATOM 50 CB ARG A 4 -2.971 -0.896 1.013 1.00 0.00 C ATOM 51 CG ARG A 4 -3.482 -2.034 1.942 1.00 0.00 C ATOM 52 CD ARG A 4 -4.540 -1.536 2.980 1.00 0.00 C ATOM 53 NE ARG A 4 -5.868 -1.252 2.345 1.00 0.00 N ATOM 54 CZ ARG A 4 -6.508 -0.077 2.317 1.00 0.00 C ATOM 55 NH1 ARG A 4 -7.632 0.044 1.640 1.00 0.00 N ATOM 56 NH2 ARG A 4 -6.104 1.006 2.975 1.00 0.00 N ATOM 0 H ARG A 4 -0.343 -1.330 1.161 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.529 -2.217 -0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.444 -0.162 1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.833 -0.390 0.578 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.920 -2.825 1.333 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.636 -2.472 2.473 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.665 -2.289 3.758 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.172 -0.633 3.467 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.332 -2.036 1.886 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.014 -0.758 1.138 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.120 0.939 1.618 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.258 0.971 3.544 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.640 1.872 2.910 1.00 0.00 H new ATOM 70 N PHE A 5 -1.220 0.864 -1.025 1.00 0.00 N ATOM 71 CA PHE A 5 -0.908 1.873 -2.091 1.00 0.00 C ATOM 72 C PHE A 5 0.494 2.535 -1.866 1.00 0.00 C ATOM 73 O PHE A 5 1.379 2.315 -2.689 1.00 0.00 O ATOM 74 CB PHE A 5 -2.101 2.875 -2.312 1.00 0.00 C ATOM 75 CG PHE A 5 -2.437 3.908 -1.183 1.00 0.00 C ATOM 76 CD1 PHE A 5 -3.111 3.550 -0.012 1.00 0.00 C ATOM 77 CD2 PHE A 5 -2.043 5.236 -1.372 1.00 0.00 C ATOM 78 CE1 PHE A 5 -3.349 4.511 0.973 1.00 0.00 C ATOM 79 CE2 PHE A 5 -2.280 6.197 -0.383 1.00 0.00 C ATOM 80 CZ PHE A 5 -2.938 5.818 0.782 1.00 0.00 C ATOM 0 H PHE A 5 -0.874 1.125 -0.102 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.813 1.355 -3.046 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.896 3.437 -3.223 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.998 2.284 -2.497 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.447 2.533 0.131 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.551 5.523 -2.290 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.855 4.233 1.886 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.957 7.218 -0.522 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.131 6.554 1.548 1.00 0.00 H new ATOM 90 N PHE A 6 0.706 3.289 -0.773 1.00 0.00 N ATOM 91 CA PHE A 6 2.023 3.872 -0.426 1.00 0.00 C ATOM 92 C PHE A 6 2.608 3.320 0.928 1.00 0.00 C ATOM 93 O PHE A 6 2.042 3.521 2.013 1.00 0.00 O ATOM 94 CB PHE A 6 1.859 5.416 -0.416 1.00 0.00 C ATOM 95 CG PHE A 6 3.162 6.210 -0.338 1.00 0.00 C ATOM 96 CD1 PHE A 6 3.946 6.432 -1.464 1.00 0.00 C ATOM 97 CD2 PHE A 6 3.596 6.678 0.903 1.00 0.00 C ATOM 98 CE1 PHE A 6 5.183 7.091 -1.347 1.00 0.00 C ATOM 99 CE2 PHE A 6 4.825 7.365 1.012 1.00 0.00 C ATOM 100 CZ PHE A 6 5.630 7.513 -0.107 1.00 0.00 C ATOM 0 H PHE A 6 -0.029 3.514 -0.102 1.00 0.00 H new ATOM 0 HA PHE A 6 2.760 3.576 -1.173 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.325 5.714 -1.318 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.233 5.693 0.432 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.604 6.097 -2.432 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.990 6.514 1.782 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.785 7.268 -2.226 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.136 7.773 1.962 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.609 7.959 -0.011 1.00 0.00 H new ATOM 110 N CYS A 7 3.777 2.658 0.846 1.00 0.00 N ATOM 111 CA CYS A 7 4.450 2.094 2.036 1.00 0.00 C ATOM 112 C CYS A 7 5.814 2.810 2.087 1.00 0.00 C ATOM 113 O CYS A 7 5.906 3.924 2.853 1.00 0.00 O ATOM 114 CB CYS A 7 4.548 0.571 1.972 1.00 0.00 C ATOM 115 SG CYS A 7 2.918 -0.168 2.047 1.00 0.00 S ATOM 116 OXT CYS A 7 6.816 2.453 1.492 1.00 0.00 O ATOM 0 H CYS A 7 4.276 2.500 -0.029 1.00 0.00 H new ATOM 0 HA CYS A 7 3.891 2.265 2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.047 0.272 1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.158 0.205 2.798 1.00 0.00 H new TER 121 CYS A 7