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+ -173:sc= 0.0959 (180deg=0.0834) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.074 -1.071 -5.503 1.00 0.00 N ATOM 2 CA CYS A 1 -2.679 -0.611 -5.672 1.00 0.00 C ATOM 3 C CYS A 1 -2.108 -0.204 -4.289 1.00 0.00 C ATOM 4 O CYS A 1 -2.375 0.897 -3.796 1.00 0.00 O ATOM 5 CB CYS A 1 -2.633 0.523 -6.719 1.00 0.00 C ATOM 6 SG CYS A 1 -0.908 1.017 -7.054 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.424 -1.456 -6.403 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.110 -1.811 -4.773 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.671 -0.270 -5.214 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.044 -1.410 -6.054 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.108 0.192 -7.642 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.200 1.382 -6.359 1.00 0.00 H new ATOM 0 HG CYS A 1 -0.893 1.970 -7.938 1.00 0.00 H new ATOM 14 N GLY A 2 -1.319 -1.097 -3.667 1.00 0.00 N ATOM 15 CA GLY A 2 -0.715 -0.825 -2.345 1.00 0.00 C ATOM 16 C GLY A 2 0.078 -2.038 -1.831 1.00 0.00 C ATOM 17 O GLY A 2 1.226 -2.246 -2.228 1.00 0.00 O ATOM 0 H GLY A 2 -1.083 -2.011 -4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.055 0.040 -2.416 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.498 -0.571 -1.631 1.00 0.00 H new ATOM 21 N GLY A 3 -0.555 -2.827 -0.946 1.00 0.00 N ATOM 22 CA GLY A 3 0.050 -4.048 -0.355 1.00 0.00 C ATOM 23 C GLY A 3 0.998 -3.820 0.821 1.00 0.00 C ATOM 24 O GLY A 3 0.598 -3.644 1.973 1.00 0.00 O ATOM 0 H GLY A 3 -1.502 -2.642 -0.616 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.754 -4.706 -0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.594 -4.576 -1.138 1.00 0.00 H new ATOM 28 N ILE A 4 2.262 -3.792 0.435 1.00 0.00 N ATOM 29 CA ILE A 4 3.414 -3.486 1.320 1.00 0.00 C ATOM 30 C ILE A 4 4.113 -2.162 0.816 1.00 0.00 C ATOM 31 O ILE A 4 5.220 -1.852 1.268 1.00 0.00 O ATOM 32 CB ILE A 4 4.393 -4.706 1.460 1.00 0.00 C ATOM 33 CG1 ILE A 4 5.230 -5.132 0.212 1.00 0.00 C ATOM 34 CG2 ILE A 4 3.753 -5.924 2.170 1.00 0.00 C ATOM 35 CD1 ILE A 4 4.486 -5.717 -1.001 1.00 0.00 C ATOM 0 H ILE A 4 2.542 -3.985 -0.527 1.00 0.00 H new ATOM 0 HA ILE A 4 3.058 -3.308 2.335 1.00 0.00 H new ATOM 0 HB ILE A 4 5.154 -4.277 2.112 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.786 -4.259 -0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.963 -5.869 0.539 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.482 -6.732 2.234 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.440 -5.637 3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.886 -6.262 1.602 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.203 -5.963 -1.784 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.953 -6.619 -0.701 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.774 -4.984 -1.379 1.00 0.00 H new ATOM 47 N ARG A 5 3.446 -1.357 -0.055 1.00 0.00 N ATOM 48 CA ARG A 5 4.000 -0.090 -0.608 1.00 0.00 C ATOM 49 C ARG A 5 2.799 0.852 -0.908 1.00 0.00 C ATOM 50 O ARG A 5 2.276 0.898 -2.027 1.00 0.00 O ATOM 51 CB ARG A 5 4.864 -0.323 -1.889 1.00 0.00 C ATOM 52 CG ARG A 5 6.210 -1.070 -1.745 1.00 0.00 C ATOM 53 CD ARG A 5 7.281 -0.316 -0.930 1.00 0.00 C ATOM 54 NE ARG A 5 8.533 -1.107 -0.856 1.00 0.00 N ATOM 55 CZ ARG A 5 9.634 -0.730 -0.178 1.00 0.00 C ATOM 56 NH1 ARG A 5 9.734 0.407 0.507 1.00 0.00 N ATOM 57 NH2 ARG A 5 10.677 -1.537 -0.193 1.00 0.00 N ATOM 0 H ARG A 5 2.508 -1.569 -0.394 1.00 0.00 H new ATOM 0 HA ARG A 5 4.673 0.359 0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.254 -0.874 -2.605 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.071 0.652 -2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.026 -2.035 -1.273 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.606 -1.273 -2.740 1.00 0.00 H new ATOM 0 HD2 ARG A 5 7.482 0.651 -1.391 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.909 -0.119 0.075 1.00 0.00 H new ATOM 0 HE ARG A 5 8.562 -1.998 -1.353 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.946 1.054 0.540 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.599 0.632 0.999 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.634 -2.417 -0.708 1.00 0.00 H new ATOM 0 HH22 ARG A 5 11.527 -1.282 0.310 1.00 0.00 H new ATOM 71 N GLY A 6 2.370 1.612 0.118 1.00 0.00 N ATOM 72 CA GLY A 6 1.231 2.556 -0.001 1.00 0.00 C ATOM 73 C GLY A 6 -0.173 1.924 0.173 1.00 0.00 C ATOM 74 O GLY A 6 -0.322 0.739 0.487 1.00 0.00 O ATOM 0 H GLY A 6 2.795 1.593 1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.352 3.342 0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.277 3.034 -0.979 1.00 0.00 H new ATOM 78 N GLU A 7 -1.205 2.753 -0.058 1.00 0.00 N ATOM 79 CA GLU A 7 -2.633 2.343 0.057 1.00 0.00 C ATOM 80 C GLU A 7 -3.443 3.277 -0.888 1.00 0.00 C ATOM 81 O GLU A 7 -3.533 4.491 -0.665 1.00 0.00 O ATOM 82 CB GLU A 7 -3.201 2.447 1.505 1.00 0.00 C ATOM 83 CG GLU A 7 -2.692 1.390 2.511 1.00 0.00 C ATOM 84 CD GLU A 7 -3.390 1.477 3.870 1.00 0.00 C ATOM 85 OE1 GLU A 7 -2.907 2.220 4.752 1.00 0.00 O ATOM 86 OE2 GLU A 7 -4.425 0.800 4.061 1.00 0.00 O ATOM 0 H GLU A 7 -1.083 3.728 -0.330 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.715 1.291 -0.216 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.964 3.436 1.897 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.288 2.377 1.454 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.844 0.395 2.093 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.618 1.516 2.651 1.00 0.00 H new ATOM 93 N ARG A 8 -4.031 2.695 -1.949 1.00 0.00 N ATOM 94 CA ARG A 8 -4.836 3.445 -2.951 1.00 0.00 C ATOM 95 C ARG A 8 -5.771 2.415 -3.655 1.00 0.00 C ATOM 96 O ARG A 8 -5.370 1.766 -4.627 1.00 0.00 O ATOM 97 CB ARG A 8 -3.920 4.227 -3.944 1.00 0.00 C ATOM 98 CG ARG A 8 -4.669 5.174 -4.909 1.00 0.00 C ATOM 99 CD ARG A 8 -3.716 5.937 -5.845 1.00 0.00 C ATOM 100 NE ARG A 8 -4.472 6.836 -6.751 1.00 0.00 N ATOM 101 CZ ARG A 8 -3.909 7.638 -7.675 1.00 0.00 C ATOM 102 NH1 ARG A 8 -2.598 7.719 -7.891 1.00 0.00 N ATOM 103 NH2 ARG A 8 -4.706 8.389 -8.413 1.00 0.00 N ATOM 0 H ARG A 8 -3.967 1.696 -2.142 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.446 4.211 -2.473 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.201 4.811 -3.370 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.350 3.508 -4.533 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.374 4.595 -5.506 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.254 5.889 -4.330 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.009 6.520 -5.255 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.132 5.228 -6.433 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.489 6.848 -6.668 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.954 7.152 -7.339 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.237 8.348 -8.608 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.716 8.351 -8.274 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.312 9.008 -9.122 1.00 0.00 H new ATOM 117 N GLY A 9 -7.017 2.269 -3.163 1.00 0.00 N ATOM 118 CA GLY A 9 -7.985 1.321 -3.752 1.00 0.00 C ATOM 119 C GLY A 9 -9.310 1.350 -2.990 1.00 0.00 C ATOM 120 O GLY A 9 -9.469 0.576 -2.021 1.00 0.00 O ATOM 121 OXT GLY A 9 -10.203 2.145 -3.360 1.00 0.00 O ATOM 0 H GLY A 9 -7.376 2.792 -2.364 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.157 1.574 -4.798 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.571 0.313 -3.732 1.00 0.00 H new TER 125 GLY A 9