USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 59 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 ALA N :NH3+ -127:sc= 0.103 (180deg=-0.0437) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.308 -2.791 -2.703 1.00 0.00 N ATOM 2 CA ALA A 1 5.030 -1.806 -1.847 1.00 0.00 C ATOM 3 C ALA A 1 4.226 -1.520 -0.575 1.00 0.00 C ATOM 4 O ALA A 1 3.177 -2.088 -0.353 1.00 0.00 O ATOM 5 CB ALA A 1 5.145 -0.545 -2.704 1.00 0.00 C ATOM 0 H1 ALA A 1 4.943 -3.581 -2.935 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.478 -3.153 -2.191 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.998 -2.327 -3.581 1.00 0.00 H new ATOM 0 HA ALA A 1 6.006 -2.173 -1.529 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.667 0.230 -2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.702 -0.772 -3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.148 -0.193 -2.968 1.00 0.00 H new ATOM 13 N CYS A 2 4.713 -0.638 0.256 1.00 0.00 N ATOM 14 CA CYS A 2 3.989 -0.291 1.518 1.00 0.00 C ATOM 15 C CYS A 2 4.107 1.214 1.749 1.00 0.00 C ATOM 16 O CYS A 2 4.915 1.664 2.540 1.00 0.00 O ATOM 17 CB CYS A 2 4.699 -1.052 2.654 1.00 0.00 C ATOM 18 SG CYS A 2 5.235 -2.697 2.106 1.00 0.00 S ATOM 0 H CYS A 2 5.590 -0.137 0.115 1.00 0.00 H new ATOM 0 HA CYS A 2 2.933 -0.559 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.562 -0.480 2.995 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.026 -1.151 3.506 1.00 0.00 H new ATOM 23 N ASP A 3 3.327 2.002 1.061 1.00 0.00 N ATOM 24 CA ASP A 3 3.433 3.481 1.251 1.00 0.00 C ATOM 25 C ASP A 3 2.061 4.124 1.344 1.00 0.00 C ATOM 26 O ASP A 3 1.655 4.581 2.391 1.00 0.00 O ATOM 27 CB ASP A 3 4.183 3.986 0.019 1.00 0.00 C ATOM 28 CG ASP A 3 5.688 3.821 0.236 1.00 0.00 C ATOM 29 OD1 ASP A 3 6.196 2.753 -0.066 1.00 0.00 O ATOM 30 OD2 ASP A 3 6.308 4.764 0.699 1.00 0.00 O ATOM 0 H ASP A 3 2.629 1.694 0.384 1.00 0.00 H new ATOM 0 HA ASP A 3 3.948 3.731 2.179 1.00 0.00 H new ATOM 0 HB2 ASP A 3 3.869 3.430 -0.864 1.00 0.00 H new ATOM 0 HB3 ASP A 3 3.943 5.034 -0.162 1.00 0.00 H new ATOM 35 N CYS A 4 1.357 4.166 0.256 1.00 0.00 N ATOM 36 CA CYS A 4 -0.009 4.780 0.259 1.00 0.00 C ATOM 37 C CYS A 4 -0.824 4.186 1.423 1.00 0.00 C ATOM 38 O CYS A 4 -0.527 4.426 2.576 1.00 0.00 O ATOM 39 CB CYS A 4 -0.633 4.412 -1.097 1.00 0.00 C ATOM 40 SG CYS A 4 0.471 4.873 -2.457 1.00 0.00 S ATOM 0 H CYS A 4 1.663 3.801 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 4 0.015 5.861 0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.833 3.341 -1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.591 4.919 -1.212 1.00 0.00 H new ATOM 45 N ARG A 5 -1.831 3.400 1.150 1.00 0.00 N ATOM 46 CA ARG A 5 -2.602 2.800 2.267 1.00 0.00 C ATOM 47 C ARG A 5 -3.234 1.489 1.807 1.00 0.00 C ATOM 48 O ARG A 5 -2.685 0.420 1.989 1.00 0.00 O ATOM 49 CB ARG A 5 -3.664 3.839 2.636 1.00 0.00 C ATOM 50 CG ARG A 5 -3.148 4.714 3.781 1.00 0.00 C ATOM 51 CD ARG A 5 -4.324 5.160 4.654 1.00 0.00 C ATOM 52 NE ARG A 5 -4.924 6.315 3.930 1.00 0.00 N ATOM 53 CZ ARG A 5 -4.601 7.535 4.263 1.00 0.00 C ATOM 54 NH1 ARG A 5 -4.996 8.026 5.406 1.00 0.00 N ATOM 55 NH2 ARG A 5 -3.883 8.263 3.453 1.00 0.00 N ATOM 0 H ARG A 5 -2.147 3.152 0.212 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.978 2.562 3.129 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.899 4.457 1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.587 3.341 2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.427 4.159 4.380 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.628 5.584 3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.048 4.355 4.782 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.989 5.449 5.650 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.588 6.152 3.173 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.557 7.456 6.039 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.743 8.979 5.666 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.574 7.879 2.560 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.630 9.216 3.713 1.00 0.00 H new ATOM 69 N GLY A 6 -4.379 1.575 1.203 1.00 0.00 N ATOM 70 CA GLY A 6 -5.071 0.352 0.705 1.00 0.00 C ATOM 71 C GLY A 6 -4.740 0.150 -0.776 1.00 0.00 C ATOM 72 O GLY A 6 -5.364 -0.644 -1.453 1.00 0.00 O ATOM 0 H GLY A 6 -4.875 2.449 1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.756 -0.518 1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.148 0.450 0.838 1.00 0.00 H new ATOM 76 N ASP A 7 -3.759 0.855 -1.287 1.00 0.00 N ATOM 77 CA ASP A 7 -3.393 0.692 -2.728 1.00 0.00 C ATOM 78 C ASP A 7 -1.938 0.266 -2.849 1.00 0.00 C ATOM 79 O ASP A 7 -1.628 -0.763 -3.417 1.00 0.00 O ATOM 80 CB ASP A 7 -3.611 2.067 -3.360 1.00 0.00 C ATOM 81 CG ASP A 7 -5.107 2.384 -3.384 1.00 0.00 C ATOM 82 OD1 ASP A 7 -5.789 1.860 -4.249 1.00 0.00 O ATOM 83 OD2 ASP A 7 -5.545 3.146 -2.537 1.00 0.00 O ATOM 0 H ASP A 7 -3.199 1.533 -0.771 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.991 -0.073 -3.222 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.076 2.829 -2.793 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.209 2.082 -4.373 1.00 0.00 H new ATOM 88 N CYS A 8 -1.044 1.029 -2.294 1.00 0.00 N ATOM 89 CA CYS A 8 0.389 0.644 -2.344 1.00 0.00 C ATOM 90 C CYS A 8 0.651 -0.352 -1.214 1.00 0.00 C ATOM 91 O CYS A 8 1.678 -0.323 -0.569 1.00 0.00 O ATOM 92 CB CYS A 8 1.167 1.941 -2.117 1.00 0.00 C ATOM 93 SG CYS A 8 0.787 3.130 -3.433 1.00 0.00 S ATOM 0 H CYS A 8 -1.244 1.903 -1.808 1.00 0.00 H new ATOM 0 HA CYS A 8 0.680 0.178 -3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.908 2.365 -1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.237 1.735 -2.100 1.00 0.00 H new ATOM 98 N PHE A 9 -0.301 -1.214 -0.960 1.00 0.00 N ATOM 99 CA PHE A 9 -0.161 -2.206 0.140 1.00 0.00 C ATOM 100 C PHE A 9 0.792 -3.338 -0.260 1.00 0.00 C ATOM 101 O PHE A 9 1.143 -3.489 -1.414 1.00 0.00 O ATOM 102 CB PHE A 9 -1.577 -2.750 0.371 1.00 0.00 C ATOM 103 CG PHE A 9 -2.070 -3.464 -0.869 1.00 0.00 C ATOM 104 CD1 PHE A 9 -1.643 -4.769 -1.142 1.00 0.00 C ATOM 105 CD2 PHE A 9 -2.957 -2.822 -1.740 1.00 0.00 C ATOM 106 CE1 PHE A 9 -2.102 -5.431 -2.286 1.00 0.00 C ATOM 107 CE2 PHE A 9 -3.416 -3.484 -2.885 1.00 0.00 C ATOM 108 CZ PHE A 9 -2.988 -4.788 -3.158 1.00 0.00 C ATOM 0 H PHE A 9 -1.179 -1.270 -1.477 1.00 0.00 H new ATOM 0 HA PHE A 9 0.257 -1.755 1.040 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.578 -3.435 1.219 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.253 -1.932 0.622 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.959 -5.265 -0.469 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.288 -1.816 -1.529 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.773 -6.438 -2.496 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.100 -2.988 -3.558 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.341 -5.298 -4.042 1.00 0.00 H new ATOM 118 N CYS A 10 1.209 -4.133 0.689 1.00 0.00 N ATOM 119 CA CYS A 10 2.134 -5.265 0.377 1.00 0.00 C ATOM 120 C CYS A 10 1.812 -6.466 1.270 1.00 0.00 C ATOM 121 O CYS A 10 2.597 -6.852 2.113 1.00 0.00 O ATOM 122 CB CYS A 10 3.547 -4.744 0.665 1.00 0.00 C ATOM 123 SG CYS A 10 3.576 -3.840 2.236 1.00 0.00 S ATOM 0 H CYS A 10 0.948 -4.048 1.671 1.00 0.00 H new ATOM 0 HA CYS A 10 2.036 -5.595 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.248 -5.577 0.704 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.873 -4.091 -0.144 1.00 0.00 H new ATOM 128 N GLY A 11 0.660 -7.057 1.095 1.00 0.00 N ATOM 129 CA GLY A 11 0.289 -8.230 1.936 1.00 0.00 C ATOM 130 C GLY A 11 -1.052 -8.794 1.464 1.00 0.00 C ATOM 131 O GLY A 11 -1.833 -9.199 2.310 1.00 0.00 O ATOM 132 OXT GLY A 11 -1.276 -8.812 0.265 1.00 0.00 O ATOM 0 H GLY A 11 -0.039 -6.778 0.406 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.061 -8.997 1.870 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.222 -7.934 2.983 1.00 0.00 H new TER 136 GLY A 11