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+ 157:sc= 0.135 (180deg=0.0457) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.290 0.580 -5.889 1.00 0.00 N ATOM 2 CA CYS A 1 -1.900 0.667 -5.393 1.00 0.00 C ATOM 3 C CYS A 1 -1.880 0.449 -3.858 1.00 0.00 C ATOM 4 O CYS A 1 -2.478 1.225 -3.105 1.00 0.00 O ATOM 5 CB CYS A 1 -1.269 2.018 -5.790 1.00 0.00 C ATOM 6 SG CYS A 1 -1.160 2.184 -7.605 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.369 1.090 -6.792 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.546 -0.418 -6.031 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.934 1.007 -5.193 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.299 -0.117 -5.854 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.864 2.835 -5.382 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.274 2.100 -5.354 1.00 0.00 H new ATOM 0 HG CYS A 1 -0.627 3.331 -7.905 1.00 0.00 H new ATOM 14 N GLY A 2 -1.180 -0.600 -3.395 1.00 0.00 N ATOM 15 CA GLY A 2 -1.084 -0.898 -1.951 1.00 0.00 C ATOM 16 C GLY A 2 -0.072 -2.016 -1.650 1.00 0.00 C ATOM 17 O GLY A 2 1.119 -1.867 -1.930 1.00 0.00 O ATOM 0 H GLY A 2 -0.674 -1.254 -3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.794 0.005 -1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.065 -1.189 -1.577 1.00 0.00 H new ATOM 21 N GLY A 3 -0.553 -3.130 -1.075 1.00 0.00 N ATOM 22 CA GLY A 3 0.297 -4.291 -0.703 1.00 0.00 C ATOM 23 C GLY A 3 1.023 -4.101 0.637 1.00 0.00 C ATOM 24 O GLY A 3 0.478 -4.249 1.732 1.00 0.00 O ATOM 0 H GLY A 3 -1.540 -3.259 -0.852 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.323 -5.186 -0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.034 -4.460 -1.488 1.00 0.00 H new ATOM 28 N ILE A 4 2.264 -3.699 0.448 1.00 0.00 N ATOM 29 CA ILE A 4 3.229 -3.296 1.499 1.00 0.00 C ATOM 30 C ILE A 4 3.763 -1.847 1.170 1.00 0.00 C ATOM 31 O ILE A 4 4.355 -1.223 2.055 1.00 0.00 O ATOM 32 CB ILE A 4 4.376 -4.337 1.748 1.00 0.00 C ATOM 33 CG1 ILE A 4 5.324 -4.614 0.537 1.00 0.00 C ATOM 34 CG2 ILE A 4 3.829 -5.646 2.371 1.00 0.00 C ATOM 35 CD1 ILE A 4 6.640 -5.333 0.879 1.00 0.00 C ATOM 0 H ILE A 4 2.666 -3.635 -0.487 1.00 0.00 H new ATOM 0 HA ILE A 4 2.703 -3.274 2.453 1.00 0.00 H new ATOM 0 HB ILE A 4 5.027 -3.848 2.473 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.783 -5.212 -0.196 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.563 -3.664 0.060 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.651 -6.344 2.530 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.352 -5.423 3.326 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.099 -6.093 1.696 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.223 -5.476 -0.031 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.211 -4.730 1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.419 -6.303 1.325 1.00 0.00 H new ATOM 47 N ARG A 5 3.566 -1.314 -0.071 1.00 0.00 N ATOM 48 CA ARG A 5 4.043 0.039 -0.473 1.00 0.00 C ATOM 49 C ARG A 5 3.278 0.464 -1.758 1.00 0.00 C ATOM 50 O ARG A 5 3.433 -0.159 -2.815 1.00 0.00 O ATOM 51 CB ARG A 5 5.592 0.050 -0.687 1.00 0.00 C ATOM 52 CG ARG A 5 6.298 1.428 -0.725 1.00 0.00 C ATOM 53 CD ARG A 5 6.129 2.231 -2.030 1.00 0.00 C ATOM 54 NE ARG A 5 6.951 3.465 -2.011 1.00 0.00 N ATOM 55 CZ ARG A 5 6.880 4.443 -2.935 1.00 0.00 C ATOM 56 NH1 ARG A 5 6.055 4.423 -3.979 1.00 0.00 N ATOM 57 NH2 ARG A 5 7.678 5.484 -2.797 1.00 0.00 N ATOM 0 H ARG A 5 3.075 -1.809 -0.815 1.00 0.00 H new ATOM 0 HA ARG A 5 3.839 0.757 0.321 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.046 -0.539 0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.806 -0.464 -1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.922 2.031 0.102 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.363 1.275 -0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.416 1.613 -2.880 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.080 2.492 -2.166 1.00 0.00 H new ATOM 0 HE ARG A 5 7.616 3.581 -1.246 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.425 3.633 -4.116 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.053 5.198 -4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.323 5.531 -2.008 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.650 6.242 -3.479 1.00 0.00 H new ATOM 71 N GLY A 6 2.474 1.539 -1.670 1.00 0.00 N ATOM 72 CA GLY A 6 1.712 2.042 -2.833 1.00 0.00 C ATOM 73 C GLY A 6 1.121 3.436 -2.568 1.00 0.00 C ATOM 74 O GLY A 6 1.856 4.428 -2.564 1.00 0.00 O ATOM 0 H GLY A 6 2.334 2.074 -0.813 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.365 2.084 -3.705 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.908 1.345 -3.070 1.00 0.00 H new ATOM 78 N GLU A 7 -0.204 3.497 -2.358 1.00 0.00 N ATOM 79 CA GLU A 7 -0.931 4.766 -2.090 1.00 0.00 C ATOM 80 C GLU A 7 -2.226 4.372 -1.328 1.00 0.00 C ATOM 81 O GLU A 7 -3.162 3.813 -1.912 1.00 0.00 O ATOM 82 CB GLU A 7 -1.213 5.542 -3.408 1.00 0.00 C ATOM 83 CG GLU A 7 -1.803 6.956 -3.205 1.00 0.00 C ATOM 84 CD GLU A 7 -2.051 7.690 -4.523 1.00 0.00 C ATOM 85 OE1 GLU A 7 -3.156 7.551 -5.092 1.00 0.00 O ATOM 86 OE2 GLU A 7 -1.143 8.408 -4.995 1.00 0.00 O ATOM 0 H GLU A 7 -0.808 2.675 -2.367 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.338 5.452 -1.485 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.283 5.627 -3.971 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.902 4.958 -4.018 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.741 6.878 -2.656 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.122 7.544 -2.590 1.00 0.00 H new ATOM 93 N ARG A 8 -2.281 4.701 -0.024 1.00 0.00 N ATOM 94 CA ARG A 8 -3.436 4.366 0.856 1.00 0.00 C ATOM 95 C ARG A 8 -3.510 5.477 1.946 1.00 0.00 C ATOM 96 O ARG A 8 -2.825 5.410 2.974 1.00 0.00 O ATOM 97 CB ARG A 8 -3.269 2.960 1.514 1.00 0.00 C ATOM 98 CG ARG A 8 -3.402 1.730 0.580 1.00 0.00 C ATOM 99 CD ARG A 8 -3.102 0.376 1.253 1.00 0.00 C ATOM 100 NE ARG A 8 -1.650 0.210 1.532 1.00 0.00 N ATOM 101 CZ ARG A 8 -1.088 -0.906 2.027 1.00 0.00 C ATOM 102 NH1 ARG A 8 -1.768 -2.008 2.335 1.00 0.00 N ATOM 103 NH2 ARG A 8 0.217 -0.908 2.219 1.00 0.00 N ATOM 0 H ARG A 8 -1.534 5.204 0.455 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.355 4.325 0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.288 2.922 1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.011 2.866 2.307 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.415 1.704 0.178 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.726 1.858 -0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.663 0.301 2.185 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.444 -0.434 0.609 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.037 1.000 1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.778 -2.039 2.198 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.279 -2.822 2.708 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.767 -0.079 1.993 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.676 -1.738 2.593 1.00 0.00 H new ATOM 117 N GLY A 9 -4.339 6.512 1.706 1.00 0.00 N ATOM 118 CA GLY A 9 -4.497 7.629 2.660 1.00 0.00 C ATOM 119 C GLY A 9 -5.466 8.678 2.113 1.00 0.00 C ATOM 120 O GLY A 9 -6.684 8.577 2.381 1.00 0.00 O ATOM 121 OXT GLY A 9 -5.014 9.614 1.415 1.00 0.00 O ATOM 0 H GLY A 9 -4.908 6.598 0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.865 7.250 3.613 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.528 8.088 2.853 1.00 0.00 H new TER 125 GLY A 9