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+ -145:sc= 0.171 (180deg=0.0099) USER MOD Single : A 1 CYS SG : rot 27:sc= 0.245 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.190 0.543 -6.929 1.00 0.00 N ATOM 2 CA CYS A 1 0.739 0.735 -5.570 1.00 0.00 C ATOM 3 C CYS A 1 -0.280 0.253 -4.506 1.00 0.00 C ATOM 4 O CYS A 1 -1.404 0.762 -4.425 1.00 0.00 O ATOM 5 CB CYS A 1 1.166 2.203 -5.368 1.00 0.00 C ATOM 6 SG CYS A 1 -0.245 3.349 -5.557 1.00 0.00 S ATOM 0 H1 CYS A 1 0.959 0.287 -7.581 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.518 -0.219 -6.913 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.258 1.425 -7.250 1.00 0.00 H new ATOM 0 HA CYS A 1 1.635 0.126 -5.449 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.601 2.322 -4.376 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.942 2.459 -6.089 1.00 0.00 H new ATOM 0 HG CYS A 1 -1.350 2.728 -5.268 1.00 0.00 H new ATOM 14 N GLY A 2 0.122 -0.736 -3.692 1.00 0.00 N ATOM 15 CA GLY A 2 -0.745 -1.287 -2.628 1.00 0.00 C ATOM 16 C GLY A 2 -0.062 -2.375 -1.772 1.00 0.00 C ATOM 17 O GLY A 2 0.964 -2.948 -2.150 1.00 0.00 O ATOM 0 H GLY A 2 1.042 -1.173 -3.747 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.067 -0.474 -1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.642 -1.706 -3.083 1.00 0.00 H new ATOM 21 N GLY A 3 -0.651 -2.641 -0.591 1.00 0.00 N ATOM 22 CA GLY A 3 -0.164 -3.663 0.376 1.00 0.00 C ATOM 23 C GLY A 3 1.208 -3.380 0.964 1.00 0.00 C ATOM 24 O GLY A 3 1.356 -2.646 1.945 1.00 0.00 O ATOM 0 H GLY A 3 -1.487 -2.152 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.883 -3.744 1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.137 -4.632 -0.123 1.00 0.00 H new ATOM 28 N ILE A 4 2.196 -4.001 0.313 1.00 0.00 N ATOM 29 CA ILE A 4 3.644 -3.763 0.581 1.00 0.00 C ATOM 30 C ILE A 4 4.076 -2.251 0.436 1.00 0.00 C ATOM 31 O ILE A 4 5.148 -1.878 0.920 1.00 0.00 O ATOM 32 CB ILE A 4 4.560 -4.759 -0.219 1.00 0.00 C ATOM 33 CG1 ILE A 4 4.350 -4.896 -1.761 1.00 0.00 C ATOM 34 CG2 ILE A 4 4.526 -6.173 0.413 1.00 0.00 C ATOM 35 CD1 ILE A 4 4.632 -3.647 -2.609 1.00 0.00 C ATOM 0 H ILE A 4 2.028 -4.689 -0.421 1.00 0.00 H new ATOM 0 HA ILE A 4 3.799 -3.985 1.637 1.00 0.00 H new ATOM 0 HB ILE A 4 5.533 -4.276 -0.127 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.988 -5.703 -2.121 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.319 -5.202 -1.938 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.168 -6.843 -0.159 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.882 -6.120 1.442 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.504 -6.552 0.402 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.449 -3.872 -3.660 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.976 -2.836 -2.292 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.671 -3.345 -2.478 1.00 0.00 H new ATOM 47 N ARG A 5 3.247 -1.407 -0.231 1.00 0.00 N ATOM 48 CA ARG A 5 3.529 0.040 -0.424 1.00 0.00 C ATOM 49 C ARG A 5 2.174 0.776 -0.655 1.00 0.00 C ATOM 50 O ARG A 5 1.780 1.038 -1.796 1.00 0.00 O ATOM 51 CB ARG A 5 4.563 0.244 -1.572 1.00 0.00 C ATOM 52 CG ARG A 5 5.102 1.690 -1.708 1.00 0.00 C ATOM 53 CD ARG A 5 6.134 1.891 -2.837 1.00 0.00 C ATOM 54 NE ARG A 5 7.436 1.241 -2.539 1.00 0.00 N ATOM 55 CZ ARG A 5 8.505 1.260 -3.358 1.00 0.00 C ATOM 56 NH1 ARG A 5 8.527 1.874 -4.539 1.00 0.00 N ATOM 57 NH2 ARG A 5 9.597 0.632 -2.966 1.00 0.00 N ATOM 0 H ARG A 5 2.367 -1.709 -0.649 1.00 0.00 H new ATOM 0 HA ARG A 5 3.993 0.474 0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.405 -0.429 -1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.101 -0.047 -2.515 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.261 2.362 -1.880 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.557 1.984 -0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.734 1.487 -3.767 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.292 2.958 -2.995 1.00 0.00 H new ATOM 0 HE ARG A 5 7.527 0.746 -1.652 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.700 2.369 -4.872 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.371 1.850 -5.111 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.614 0.151 -2.066 1.00 0.00 H new ATOM 0 HH22 ARG A 5 10.424 0.627 -3.563 1.00 0.00 H new ATOM 71 N GLY A 6 1.473 1.109 0.447 1.00 0.00 N ATOM 72 CA GLY A 6 0.171 1.816 0.398 1.00 0.00 C ATOM 73 C GLY A 6 -0.921 1.076 1.192 1.00 0.00 C ATOM 74 O GLY A 6 -0.822 0.945 2.416 1.00 0.00 O ATOM 0 H GLY A 6 1.789 0.898 1.394 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.290 2.823 0.799 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.145 1.921 -0.640 1.00 0.00 H new ATOM 78 N GLU A 7 -1.962 0.604 0.484 1.00 0.00 N ATOM 79 CA GLU A 7 -3.109 -0.123 1.097 1.00 0.00 C ATOM 80 C GLU A 7 -3.778 -1.025 0.013 1.00 0.00 C ATOM 81 O GLU A 7 -3.956 -0.624 -1.143 1.00 0.00 O ATOM 82 CB GLU A 7 -4.123 0.886 1.715 1.00 0.00 C ATOM 83 CG GLU A 7 -5.217 0.251 2.603 1.00 0.00 C ATOM 84 CD GLU A 7 -6.171 1.282 3.204 1.00 0.00 C ATOM 85 OE1 GLU A 7 -5.884 1.804 4.304 1.00 0.00 O ATOM 86 OE2 GLU A 7 -7.216 1.575 2.579 1.00 0.00 O ATOM 0 H GLU A 7 -2.041 0.711 -0.527 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.755 -0.760 1.908 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.571 1.614 2.309 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.606 1.434 0.906 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.789 -0.463 2.010 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.743 -0.310 3.408 1.00 0.00 H new ATOM 93 N ARG A 8 -4.155 -2.254 0.415 1.00 0.00 N ATOM 94 CA ARG A 8 -4.814 -3.240 -0.487 1.00 0.00 C ATOM 95 C ARG A 8 -5.605 -4.229 0.420 1.00 0.00 C ATOM 96 O ARG A 8 -5.050 -5.223 0.901 1.00 0.00 O ATOM 97 CB ARG A 8 -3.769 -3.941 -1.408 1.00 0.00 C ATOM 98 CG ARG A 8 -4.346 -4.859 -2.511 1.00 0.00 C ATOM 99 CD ARG A 8 -3.266 -5.560 -3.362 1.00 0.00 C ATOM 100 NE ARG A 8 -2.545 -4.617 -4.261 1.00 0.00 N ATOM 101 CZ ARG A 8 -1.241 -4.702 -4.591 1.00 0.00 C ATOM 102 NH1 ARG A 8 -0.413 -5.637 -4.131 1.00 0.00 N ATOM 103 NH2 ARG A 8 -0.754 -3.801 -5.421 1.00 0.00 N ATOM 0 H ARG A 8 -4.016 -2.597 1.365 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.508 -2.755 -1.173 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.160 -3.172 -1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.102 -4.533 -0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.979 -5.616 -2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.985 -4.267 -3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.548 -6.048 -2.702 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.732 -6.343 -3.961 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.081 -3.845 -4.659 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.756 -6.349 -3.486 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.564 -5.641 -4.423 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.360 -3.069 -5.792 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.229 -3.836 -5.692 1.00 0.00 H new ATOM 117 N GLY A 9 -6.901 -3.945 0.658 1.00 0.00 N ATOM 118 CA GLY A 9 -7.750 -4.807 1.505 1.00 0.00 C ATOM 119 C GLY A 9 -9.104 -4.145 1.765 1.00 0.00 C ATOM 120 O GLY A 9 -10.056 -4.388 0.990 1.00 0.00 O ATOM 121 OXT GLY A 9 -9.226 -3.379 2.747 1.00 0.00 O ATOM 0 H GLY A 9 -7.381 -3.129 0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.898 -5.771 1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.247 -5.003 2.452 1.00 0.00 H new TER 125 GLY A 9