USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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 CYS N :NH3+ 160:sc= 0.118 (180deg=0.0462) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.069 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.098 -0.095 -5.476 1.00 0.00 N ATOM 2 CA CYS A 1 -2.665 -0.435 -5.595 1.00 0.00 C ATOM 3 C CYS A 1 -1.930 -0.042 -4.289 1.00 0.00 C ATOM 4 O CYS A 1 -1.858 1.142 -3.938 1.00 0.00 O ATOM 5 CB CYS A 1 -2.052 0.249 -6.836 1.00 0.00 C ATOM 6 SG CYS A 1 -2.827 -0.363 -8.372 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.520 -0.034 -6.424 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.585 -0.832 -4.927 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.199 0.820 -4.993 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.551 -1.510 -5.734 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.184 1.328 -6.763 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.979 0.061 -6.866 1.00 0.00 H new ATOM 0 HG CYS A 1 -2.291 0.233 -9.396 1.00 0.00 H new ATOM 14 N GLY A 2 -1.380 -1.040 -3.576 1.00 0.00 N ATOM 15 CA GLY A 2 -0.651 -0.792 -2.312 1.00 0.00 C ATOM 16 C GLY A 2 0.117 -2.030 -1.827 1.00 0.00 C ATOM 17 O GLY A 2 1.263 -2.244 -2.231 1.00 0.00 O ATOM 0 H GLY A 2 -1.424 -2.022 -3.848 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.047 0.033 -2.454 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.358 -0.482 -1.543 1.00 0.00 H new ATOM 21 N GLY A 3 -0.525 -2.836 -0.966 1.00 0.00 N ATOM 22 CA GLY A 3 0.075 -4.072 -0.404 1.00 0.00 C ATOM 23 C GLY A 3 0.999 -3.864 0.796 1.00 0.00 C ATOM 24 O GLY A 3 0.577 -3.748 1.948 1.00 0.00 O ATOM 0 H GLY A 3 -1.473 -2.656 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.730 -4.745 -0.109 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.637 -4.574 -1.192 1.00 0.00 H new ATOM 28 N ILE A 4 2.270 -3.793 0.436 1.00 0.00 N ATOM 29 CA ILE A 4 3.405 -3.498 1.357 1.00 0.00 C ATOM 30 C ILE A 4 4.054 -2.121 0.893 1.00 0.00 C ATOM 31 O ILE A 4 5.075 -1.710 1.451 1.00 0.00 O ATOM 32 CB ILE A 4 4.384 -4.737 1.417 1.00 0.00 C ATOM 33 CG1 ILE A 4 3.720 -6.098 1.809 1.00 0.00 C ATOM 34 CG2 ILE A 4 5.637 -4.530 2.307 1.00 0.00 C ATOM 35 CD1 ILE A 4 3.061 -6.184 3.199 1.00 0.00 C ATOM 0 H ILE A 4 2.571 -3.940 -0.527 1.00 0.00 H new ATOM 0 HA ILE A 4 3.089 -3.360 2.391 1.00 0.00 H new ATOM 0 HB ILE A 4 4.697 -4.800 0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.963 -6.333 1.061 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.481 -6.876 1.747 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.250 -5.431 2.288 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.217 -3.688 1.929 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.326 -4.325 3.331 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.641 -7.180 3.341 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.809 -5.992 3.969 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.267 -5.441 3.272 1.00 0.00 H new ATOM 47 N ARG A 5 3.439 -1.361 -0.058 1.00 0.00 N ATOM 48 CA ARG A 5 3.977 -0.063 -0.555 1.00 0.00 C ATOM 49 C ARG A 5 2.792 0.782 -1.106 1.00 0.00 C ATOM 50 O ARG A 5 2.470 0.724 -2.299 1.00 0.00 O ATOM 51 CB ARG A 5 5.107 -0.327 -1.597 1.00 0.00 C ATOM 52 CG ARG A 5 5.840 0.932 -2.110 1.00 0.00 C ATOM 53 CD ARG A 5 7.010 0.585 -3.049 1.00 0.00 C ATOM 54 NE ARG A 5 7.626 1.819 -3.591 1.00 0.00 N ATOM 55 CZ ARG A 5 8.648 1.842 -4.466 1.00 0.00 C ATOM 56 NH1 ARG A 5 9.263 0.755 -4.922 1.00 0.00 N ATOM 57 NH2 ARG A 5 9.066 3.018 -4.897 1.00 0.00 N ATOM 0 H ARG A 5 2.560 -1.631 -0.499 1.00 0.00 H new ATOM 0 HA ARG A 5 4.439 0.515 0.245 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.841 -0.998 -1.150 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.676 -0.850 -2.451 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.132 1.573 -2.636 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.216 1.502 -1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.758 0.006 -2.508 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.654 -0.040 -3.868 1.00 0.00 H new ATOM 0 HE ARG A 5 7.249 2.714 -3.279 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.965 -0.169 -4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.032 0.845 -5.585 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.616 3.872 -4.566 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.839 3.073 -5.561 1.00 0.00 H new ATOM 71 N GLY A 6 2.165 1.586 -0.225 1.00 0.00 N ATOM 72 CA GLY A 6 1.017 2.448 -0.595 1.00 0.00 C ATOM 73 C GLY A 6 1.407 3.871 -1.034 1.00 0.00 C ATOM 74 O GLY A 6 1.298 4.813 -0.244 1.00 0.00 O ATOM 0 H GLY A 6 2.434 1.659 0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.465 1.970 -1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.340 2.516 0.256 1.00 0.00 H new ATOM 78 N GLU A 7 1.841 4.007 -2.298 1.00 0.00 N ATOM 79 CA GLU A 7 2.252 5.312 -2.893 1.00 0.00 C ATOM 80 C GLU A 7 2.195 5.268 -4.450 1.00 0.00 C ATOM 81 O GLU A 7 1.461 6.058 -5.052 1.00 0.00 O ATOM 82 CB GLU A 7 3.563 5.921 -2.296 1.00 0.00 C ATOM 83 CG GLU A 7 4.889 5.116 -2.346 1.00 0.00 C ATOM 84 CD GLU A 7 5.734 5.300 -3.611 1.00 0.00 C ATOM 85 OE1 GLU A 7 6.182 6.435 -3.885 1.00 0.00 O ATOM 86 OE2 GLU A 7 5.964 4.306 -4.334 1.00 0.00 O ATOM 0 H GLU A 7 1.921 3.222 -2.945 1.00 0.00 H new ATOM 0 HA GLU A 7 1.504 6.042 -2.583 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.740 6.869 -2.805 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.365 6.153 -1.250 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.494 5.396 -1.484 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.653 4.057 -2.240 1.00 0.00 H new ATOM 93 N ARG A 8 2.951 4.360 -5.098 1.00 0.00 N ATOM 94 CA ARG A 8 2.991 4.215 -6.581 1.00 0.00 C ATOM 95 C ARG A 8 3.524 2.797 -6.952 1.00 0.00 C ATOM 96 O ARG A 8 2.775 2.007 -7.534 1.00 0.00 O ATOM 97 CB ARG A 8 3.753 5.388 -7.275 1.00 0.00 C ATOM 98 CG ARG A 8 3.629 5.415 -8.815 1.00 0.00 C ATOM 99 CD ARG A 8 4.328 6.633 -9.447 1.00 0.00 C ATOM 100 NE ARG A 8 4.168 6.623 -10.922 1.00 0.00 N ATOM 101 CZ ARG A 8 4.605 7.596 -11.744 1.00 0.00 C ATOM 102 NH1 ARG A 8 5.243 8.690 -11.331 1.00 0.00 N ATOM 103 NH2 ARG A 8 4.389 7.459 -13.038 1.00 0.00 N ATOM 0 H ARG A 8 3.557 3.699 -4.612 1.00 0.00 H new ATOM 0 HA ARG A 8 1.978 4.292 -6.975 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.380 6.332 -6.877 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.808 5.325 -7.010 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.058 4.501 -9.226 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.574 5.423 -9.090 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.909 7.552 -9.037 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.388 6.624 -9.191 1.00 0.00 H new ATOM 0 HE ARG A 8 3.694 5.824 -11.343 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.427 8.829 -10.337 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.548 9.389 -12.008 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.903 6.634 -13.389 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.708 8.178 -13.687 1.00 0.00 H new ATOM 117 N GLY A 9 4.801 2.485 -6.641 1.00 0.00 N ATOM 118 CA GLY A 9 5.413 1.174 -6.947 1.00 0.00 C ATOM 119 C GLY A 9 6.406 1.291 -8.105 1.00 0.00 C ATOM 120 O GLY A 9 5.991 1.138 -9.275 1.00 0.00 O ATOM 121 OXT GLY A 9 7.607 1.537 -7.852 1.00 0.00 O ATOM 0 H GLY A 9 5.434 3.133 -6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.923 0.791 -6.063 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.634 0.455 -7.202 1.00 0.00 H new TER 125 GLY A 9