USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 21:sc= 0.33 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.716 0.823 -6.125 1.00 0.00 N ATOM 2 CA CYS A 1 1.068 1.212 -4.855 1.00 0.00 C ATOM 3 C CYS A 1 -0.017 0.166 -4.485 1.00 0.00 C ATOM 4 O CYS A 1 -1.018 0.014 -5.192 1.00 0.00 O ATOM 5 CB CYS A 1 0.507 2.643 -4.971 1.00 0.00 C ATOM 6 SG CYS A 1 -0.161 3.195 -3.364 1.00 0.00 S ATOM 0 H1 CYS A 1 2.443 1.524 -6.373 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.159 -0.112 -6.017 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.003 0.782 -6.881 1.00 0.00 H new ATOM 0 HA CYS A 1 1.796 1.222 -4.044 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.293 3.323 -5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.277 2.673 -5.728 1.00 0.00 H new ATOM 0 HG CYS A 1 0.364 2.486 -2.409 1.00 0.00 H new ATOM 14 N GLY A 2 0.201 -0.552 -3.372 1.00 0.00 N ATOM 15 CA GLY A 2 -0.735 -1.588 -2.885 1.00 0.00 C ATOM 16 C GLY A 2 -0.065 -2.520 -1.859 1.00 0.00 C ATOM 17 O GLY A 2 1.015 -3.050 -2.131 1.00 0.00 O ATOM 0 H GLY A 2 1.026 -0.435 -2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.603 -1.110 -2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.099 -2.176 -3.728 1.00 0.00 H new ATOM 21 N GLY A 3 -0.700 -2.702 -0.682 1.00 0.00 N ATOM 22 CA GLY A 3 -0.198 -3.588 0.409 1.00 0.00 C ATOM 23 C GLY A 3 1.187 -3.270 0.961 1.00 0.00 C ATOM 24 O GLY A 3 1.354 -2.473 1.887 1.00 0.00 O ATOM 0 H GLY A 3 -1.580 -2.240 -0.453 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.910 -3.551 1.233 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.191 -4.613 0.039 1.00 0.00 H new ATOM 28 N ILE A 4 2.163 -3.962 0.363 1.00 0.00 N ATOM 29 CA ILE A 4 3.622 -3.733 0.599 1.00 0.00 C ATOM 30 C ILE A 4 4.102 -2.245 0.333 1.00 0.00 C ATOM 31 O ILE A 4 5.227 -1.889 0.692 1.00 0.00 O ATOM 32 CB ILE A 4 4.449 -4.839 -0.157 1.00 0.00 C ATOM 33 CG1 ILE A 4 5.932 -4.985 0.293 1.00 0.00 C ATOM 34 CG2 ILE A 4 4.404 -4.708 -1.703 1.00 0.00 C ATOM 35 CD1 ILE A 4 6.147 -5.380 1.764 1.00 0.00 C ATOM 0 H ILE A 4 1.977 -4.708 -0.308 1.00 0.00 H new ATOM 0 HA ILE A 4 3.817 -3.842 1.666 1.00 0.00 H new ATOM 0 HB ILE A 4 3.926 -5.748 0.140 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.412 -5.732 -0.339 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.442 -4.039 0.112 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.997 -5.505 -2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.372 -4.786 -2.045 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.812 -3.741 -1.998 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.215 -5.453 1.969 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.704 -4.624 2.412 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.674 -6.343 1.955 1.00 0.00 H new ATOM 47 N ARG A 5 3.234 -1.389 -0.262 1.00 0.00 N ATOM 48 CA ARG A 5 3.544 0.035 -0.569 1.00 0.00 C ATOM 49 C ARG A 5 2.217 0.826 -0.358 1.00 0.00 C ATOM 50 O ARG A 5 1.471 1.114 -1.299 1.00 0.00 O ATOM 51 CB ARG A 5 4.075 0.194 -2.025 1.00 0.00 C ATOM 52 CG ARG A 5 5.488 -0.367 -2.318 1.00 0.00 C ATOM 53 CD ARG A 5 5.920 -0.245 -3.793 1.00 0.00 C ATOM 54 NE ARG A 5 5.152 -1.158 -4.679 1.00 0.00 N ATOM 55 CZ ARG A 5 5.162 -1.111 -6.024 1.00 0.00 C ATOM 56 NH1 ARG A 5 5.878 -0.242 -6.733 1.00 0.00 N ATOM 57 NH2 ARG A 5 4.414 -1.978 -6.679 1.00 0.00 N ATOM 0 H ARG A 5 2.294 -1.666 -0.545 1.00 0.00 H new ATOM 0 HA ARG A 5 4.332 0.415 0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.370 -0.293 -2.699 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.073 1.255 -2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.212 0.157 -1.694 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.518 -1.417 -2.027 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.782 0.784 -4.127 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.984 -0.468 -3.878 1.00 0.00 H new ATOM 0 HE ARG A 5 4.575 -1.873 -4.235 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.465 0.443 -6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.840 -0.261 -7.752 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.851 -2.656 -6.166 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.398 -1.970 -7.699 1.00 0.00 H new ATOM 71 N GLY A 6 1.935 1.185 0.910 1.00 0.00 N ATOM 72 CA GLY A 6 0.698 1.911 1.286 1.00 0.00 C ATOM 73 C GLY A 6 -0.480 0.938 1.521 1.00 0.00 C ATOM 74 O GLY A 6 -0.339 -0.040 2.261 1.00 0.00 O ATOM 0 H GLY A 6 2.550 0.984 1.699 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.877 2.493 2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.436 2.618 0.499 1.00 0.00 H new ATOM 78 N GLU A 7 -1.642 1.225 0.909 1.00 0.00 N ATOM 79 CA GLU A 7 -2.845 0.359 1.034 1.00 0.00 C ATOM 80 C GLU A 7 -3.811 0.656 -0.148 1.00 0.00 C ATOM 81 O GLU A 7 -4.484 1.692 -0.183 1.00 0.00 O ATOM 82 CB GLU A 7 -3.547 0.476 2.421 1.00 0.00 C ATOM 83 CG GLU A 7 -4.733 -0.491 2.676 1.00 0.00 C ATOM 84 CD GLU A 7 -4.392 -1.983 2.570 1.00 0.00 C ATOM 85 OE1 GLU A 7 -3.927 -2.570 3.572 1.00 0.00 O ATOM 86 OE2 GLU A 7 -4.582 -2.569 1.480 1.00 0.00 O ATOM 0 H GLU A 7 -1.781 2.047 0.322 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.523 -0.681 0.978 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.800 0.313 3.197 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.908 1.498 2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.133 -0.296 3.671 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.526 -0.264 1.963 1.00 0.00 H new ATOM 93 N ARG A 8 -3.876 -0.292 -1.094 1.00 0.00 N ATOM 94 CA ARG A 8 -4.750 -0.224 -2.295 1.00 0.00 C ATOM 95 C ARG A 8 -4.961 -1.716 -2.696 1.00 0.00 C ATOM 96 O ARG A 8 -4.160 -2.290 -3.443 1.00 0.00 O ATOM 97 CB ARG A 8 -4.150 0.594 -3.478 1.00 0.00 C ATOM 98 CG ARG A 8 -4.092 2.130 -3.304 1.00 0.00 C ATOM 99 CD ARG A 8 -3.538 2.897 -4.523 1.00 0.00 C ATOM 100 NE ARG A 8 -4.471 2.931 -5.682 1.00 0.00 N ATOM 101 CZ ARG A 8 -4.324 2.223 -6.820 1.00 0.00 C ATOM 102 NH1 ARG A 8 -3.329 1.371 -7.049 1.00 0.00 N ATOM 103 NH2 ARG A 8 -5.229 2.382 -7.766 1.00 0.00 N ATOM 0 H ARG A 8 -3.318 -1.145 -1.054 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.675 0.304 -2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.138 0.234 -3.661 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.733 0.375 -4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.096 2.496 -3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.475 2.361 -2.436 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.307 3.919 -4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.601 2.437 -4.836 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.287 3.539 -5.610 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.613 1.220 -6.338 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.282 0.869 -7.935 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.008 3.024 -7.623 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.150 1.863 -8.640 1.00 0.00 H new ATOM 117 N GLY A 9 -6.025 -2.356 -2.166 1.00 0.00 N ATOM 118 CA GLY A 9 -6.325 -3.777 -2.453 1.00 0.00 C ATOM 119 C GLY A 9 -5.611 -4.713 -1.468 1.00 0.00 C ATOM 120 O GLY A 9 -6.188 -5.030 -0.404 1.00 0.00 O ATOM 121 OXT GLY A 9 -4.465 -5.128 -1.753 1.00 0.00 O ATOM 0 H GLY A 9 -6.692 -1.911 -1.536 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.401 -3.941 -2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.018 -4.016 -3.471 1.00 0.00 H new TER 125 GLY A 9