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+ -116:sc= 0.145 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.792 0.518 5.485 1.00 0.00 N ATOM 2 CA ALA A 1 -6.845 -0.357 4.282 1.00 0.00 C ATOM 3 C ALA A 1 -5.431 -0.585 3.743 1.00 0.00 C ATOM 4 O ALA A 1 -4.467 -0.078 4.281 1.00 0.00 O ATOM 5 CB ALA A 1 -7.700 0.406 3.269 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.126 -0.012 6.315 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.813 0.830 5.645 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.400 1.349 5.337 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.265 -1.339 4.498 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.785 -0.177 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.693 0.575 3.685 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.232 1.365 3.047 1.00 0.00 H new ATOM 13 N CYS A 2 -5.304 -1.338 2.684 1.00 0.00 N ATOM 14 CA CYS A 2 -3.958 -1.598 2.105 1.00 0.00 C ATOM 15 C CYS A 2 -4.014 -1.543 0.588 1.00 0.00 C ATOM 16 O CYS A 2 -4.370 -2.497 -0.076 1.00 0.00 O ATOM 17 CB CYS A 2 -3.569 -3.007 2.559 1.00 0.00 C ATOM 18 SG CYS A 2 -2.152 -3.622 1.587 1.00 0.00 S ATOM 0 H CYS A 2 -6.079 -1.785 2.194 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.235 -0.852 2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.314 -2.997 3.619 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.418 -3.681 2.442 1.00 0.00 H new ATOM 23 N ASP A 3 -3.595 -0.457 0.050 1.00 0.00 N ATOM 24 CA ASP A 3 -3.535 -0.330 -1.421 1.00 0.00 C ATOM 25 C ASP A 3 -2.063 -0.426 -1.776 1.00 0.00 C ATOM 26 O ASP A 3 -1.573 -1.448 -2.216 1.00 0.00 O ATOM 27 CB ASP A 3 -4.104 1.059 -1.738 1.00 0.00 C ATOM 28 CG ASP A 3 -5.246 0.930 -2.746 1.00 0.00 C ATOM 29 OD1 ASP A 3 -4.956 0.768 -3.920 1.00 0.00 O ATOM 30 OD2 ASP A 3 -6.389 0.991 -2.327 1.00 0.00 O ATOM 0 H ASP A 3 -3.285 0.365 0.568 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.093 -1.085 -1.975 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.464 1.532 -0.825 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -3.320 1.700 -2.142 1.00 0.00 H new ATOM 35 N CYS A 4 -1.351 0.613 -1.521 1.00 0.00 N ATOM 36 CA CYS A 4 0.097 0.607 -1.759 1.00 0.00 C ATOM 37 C CYS A 4 0.752 1.495 -0.698 1.00 0.00 C ATOM 38 O CYS A 4 1.653 2.259 -0.985 1.00 0.00 O ATOM 39 CB CYS A 4 0.259 1.158 -3.170 1.00 0.00 C ATOM 40 SG CYS A 4 -0.414 2.835 -3.276 1.00 0.00 S ATOM 0 H CYS A 4 -1.720 1.488 -1.149 1.00 0.00 H new ATOM 0 HA CYS A 4 0.566 -0.374 -1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.314 1.165 -3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.252 0.509 -3.881 1.00 0.00 H new ATOM 45 N ARG A 5 0.273 1.432 0.527 1.00 0.00 N ATOM 46 CA ARG A 5 0.851 2.316 1.582 1.00 0.00 C ATOM 47 C ARG A 5 0.860 1.684 2.973 1.00 0.00 C ATOM 48 O ARG A 5 1.818 1.818 3.710 1.00 0.00 O ATOM 49 CB ARG A 5 -0.029 3.568 1.572 1.00 0.00 C ATOM 50 CG ARG A 5 0.614 4.650 0.704 1.00 0.00 C ATOM 51 CD ARG A 5 -0.468 5.618 0.220 1.00 0.00 C ATOM 52 NE ARG A 5 -0.983 6.266 1.459 1.00 0.00 N ATOM 53 CZ ARG A 5 -2.067 5.816 2.030 1.00 0.00 C ATOM 54 NH1 ARG A 5 -3.152 5.643 1.325 1.00 0.00 N ATOM 55 NH2 ARG A 5 -2.065 5.537 3.305 1.00 0.00 N ATOM 0 H ARG A 5 -0.480 0.816 0.833 1.00 0.00 H new ATOM 0 HA ARG A 5 1.899 2.522 1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.020 3.324 1.189 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.163 3.937 2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.371 5.188 1.275 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.120 4.196 -0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.059 6.355 -0.471 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.262 5.091 -0.310 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.488 7.062 1.861 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.152 5.859 0.328 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.999 5.291 1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.216 5.671 3.855 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.912 5.185 3.751 1.00 0.00 H new ATOM 69 N GLY A 6 -0.180 1.012 3.350 1.00 0.00 N ATOM 70 CA GLY A 6 -0.203 0.402 4.718 1.00 0.00 C ATOM 71 C GLY A 6 0.763 -0.778 4.740 1.00 0.00 C ATOM 72 O GLY A 6 1.957 -0.610 4.902 1.00 0.00 O ATOM 0 H GLY A 6 -1.014 0.853 2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.084 1.140 5.466 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.211 0.071 4.968 1.00 0.00 H new ATOM 76 N ASP A 7 0.269 -1.964 4.532 1.00 0.00 N ATOM 77 CA ASP A 7 1.177 -3.142 4.488 1.00 0.00 C ATOM 78 C ASP A 7 1.464 -3.447 3.017 1.00 0.00 C ATOM 79 O ASP A 7 1.699 -4.572 2.624 1.00 0.00 O ATOM 80 CB ASP A 7 0.418 -4.287 5.170 1.00 0.00 C ATOM 81 CG ASP A 7 -0.870 -4.589 4.408 1.00 0.00 C ATOM 82 OD1 ASP A 7 -0.788 -5.265 3.397 1.00 0.00 O ATOM 83 OD2 ASP A 7 -1.916 -4.147 4.853 1.00 0.00 O ATOM 0 H ASP A 7 -0.720 -2.169 4.391 1.00 0.00 H new ATOM 0 HA ASP A 7 2.129 -2.982 4.994 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.045 -5.178 5.208 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.186 -4.017 6.200 1.00 0.00 H new ATOM 88 N CYS A 8 1.444 -2.418 2.210 1.00 0.00 N ATOM 89 CA CYS A 8 1.707 -2.549 0.764 1.00 0.00 C ATOM 90 C CYS A 8 2.464 -1.283 0.363 1.00 0.00 C ATOM 91 O CYS A 8 2.522 -0.344 1.135 1.00 0.00 O ATOM 92 CB CYS A 8 0.320 -2.645 0.094 1.00 0.00 C ATOM 93 SG CYS A 8 -0.987 -2.007 1.195 1.00 0.00 S ATOM 0 H CYS A 8 1.249 -1.464 2.514 1.00 0.00 H new ATOM 0 HA CYS A 8 2.298 -3.418 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.323 -2.079 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.108 -3.683 -0.164 1.00 0.00 H new ATOM 98 N PHE A 9 3.076 -1.226 -0.788 1.00 0.00 N ATOM 99 CA PHE A 9 3.836 0.021 -1.118 1.00 0.00 C ATOM 100 C PHE A 9 3.605 0.492 -2.555 1.00 0.00 C ATOM 101 O PHE A 9 3.640 -0.271 -3.500 1.00 0.00 O ATOM 102 CB PHE A 9 5.313 -0.325 -0.895 1.00 0.00 C ATOM 103 CG PHE A 9 5.708 -1.518 -1.734 1.00 0.00 C ATOM 104 CD1 PHE A 9 5.409 -2.813 -1.297 1.00 0.00 C ATOM 105 CD2 PHE A 9 6.383 -1.328 -2.946 1.00 0.00 C ATOM 106 CE1 PHE A 9 5.782 -3.918 -2.071 1.00 0.00 C ATOM 107 CE2 PHE A 9 6.757 -2.432 -3.720 1.00 0.00 C ATOM 108 CZ PHE A 9 6.457 -3.727 -3.283 1.00 0.00 C ATOM 0 H PHE A 9 3.087 -1.960 -1.496 1.00 0.00 H new ATOM 0 HA PHE A 9 3.501 0.845 -0.488 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.936 0.531 -1.153 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.487 -0.540 0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.890 -2.960 -0.361 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.615 -0.329 -3.284 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.549 -4.917 -1.734 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.277 -2.285 -4.655 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.746 -4.579 -3.880 1.00 0.00 H new ATOM 118 N CYS A 10 3.360 1.767 -2.700 1.00 0.00 N ATOM 119 CA CYS A 10 3.114 2.357 -4.056 1.00 0.00 C ATOM 120 C CYS A 10 4.430 2.617 -4.794 1.00 0.00 C ATOM 121 O CYS A 10 4.435 3.105 -5.908 1.00 0.00 O ATOM 122 CB CYS A 10 2.416 3.694 -3.780 1.00 0.00 C ATOM 123 SG CYS A 10 0.806 3.739 -4.600 1.00 0.00 S ATOM 0 H CYS A 10 3.319 2.435 -1.930 1.00 0.00 H new ATOM 0 HA CYS A 10 2.525 1.685 -4.680 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.289 3.831 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.036 4.517 -4.136 1.00 0.00 H new ATOM 128 N GLY A 11 5.537 2.292 -4.192 1.00 0.00 N ATOM 129 CA GLY A 11 6.847 2.520 -4.869 1.00 0.00 C ATOM 130 C GLY A 11 7.975 2.470 -3.837 1.00 0.00 C ATOM 131 O GLY A 11 7.852 1.714 -2.888 1.00 0.00 O ATOM 132 OXT GLY A 11 8.944 3.190 -4.015 1.00 0.00 O ATOM 0 H GLY A 11 5.595 1.879 -3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.008 1.762 -5.635 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.844 3.487 -5.372 1.00 0.00 H new TER 136 GLY A 11