USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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+ -110:sc= 0.0475 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.545 -0.525 0.237 1.00 54.44 N ATOM 2 CA CYS A 1 2.272 -0.472 -1.025 1.00 64.45 C ATOM 3 C CYS A 1 2.432 0.968 -1.502 1.00 53.43 C ATOM 4 O CYS A 1 1.595 1.825 -1.215 1.00 42.32 O ATOM 5 CB CYS A 1 1.547 -1.297 -2.091 1.00 40.50 C ATOM 6 SG CYS A 1 0.000 -0.543 -2.689 1.00 2.52 S ATOM 0 H1 CYS A 1 2.193 -0.808 1.000 1.00 54.44 H new ATOM 0 H2 CYS A 1 1.149 0.413 0.449 1.00 54.44 H new ATOM 0 H3 CYS A 1 0.773 -1.218 0.164 1.00 54.44 H new ATOM 0 HA CYS A 1 3.264 -0.893 -0.861 1.00 64.45 H new ATOM 0 HB2 CYS A 1 2.217 -1.446 -2.938 1.00 40.50 H new ATOM 0 HB3 CYS A 1 1.324 -2.283 -1.683 1.00 40.50 H new ATOM 11 N CYS A 2 3.511 1.228 -2.232 1.00 42.14 N ATOM 12 CA CYS A 2 3.782 2.564 -2.750 1.00 31.04 C ATOM 13 C CYS A 2 3.713 2.581 -4.274 1.00 12.40 C ATOM 14 O CYS A 2 4.009 1.583 -4.930 1.00 64.04 O ATOM 15 CB CYS A 2 5.158 3.044 -2.285 1.00 42.30 C ATOM 16 SG CYS A 2 5.589 2.539 -0.589 1.00 34.33 S ATOM 0 H CYS A 2 4.213 0.530 -2.479 1.00 42.14 H new ATOM 0 HA CYS A 2 3.019 3.239 -2.362 1.00 31.04 H new ATOM 0 HB2 CYS A 2 5.915 2.661 -2.970 1.00 42.30 H new ATOM 0 HB3 CYS A 2 5.192 4.132 -2.348 1.00 42.30 H new ATOM 21 N ARG A 3 3.320 3.723 -4.830 1.00 33.31 N ATOM 22 CA ARG A 3 3.211 3.870 -6.276 1.00 54.22 C ATOM 23 C ARG A 3 4.502 4.432 -6.864 1.00 53.23 C ATOM 24 O ARG A 3 5.173 3.773 -7.659 1.00 24.33 O ATOM 25 CB ARG A 3 2.036 4.785 -6.630 1.00 22.41 C ATOM 26 CG ARG A 3 0.715 4.048 -6.782 1.00 3.24 C ATOM 27 CD ARG A 3 -0.310 4.891 -7.524 1.00 60.44 C ATOM 28 NE ARG A 3 -0.789 6.008 -6.716 1.00 11.51 N ATOM 29 CZ ARG A 3 -1.636 6.929 -7.163 1.00 71.10 C ATOM 30 NH1 ARG A 3 -2.095 6.864 -8.405 1.00 53.41 N ATOM 31 NH2 ARG A 3 -2.026 7.916 -6.367 1.00 1.22 N ATOM 0 H ARG A 3 3.072 4.559 -4.301 1.00 33.31 H new ATOM 0 HA ARG A 3 3.036 2.883 -6.704 1.00 54.22 H new ATOM 0 HB2 ARG A 3 1.932 5.545 -5.855 1.00 22.41 H new ATOM 0 HB3 ARG A 3 2.260 5.307 -7.560 1.00 22.41 H new ATOM 0 HG2 ARG A 3 0.878 3.114 -7.320 1.00 3.24 H new ATOM 0 HG3 ARG A 3 0.328 3.786 -5.797 1.00 3.24 H new ATOM 0 HD2 ARG A 3 0.133 5.273 -8.444 1.00 60.44 H new ATOM 0 HD3 ARG A 3 -1.154 4.264 -7.813 1.00 60.44 H new ATOM 0 HE ARG A 3 -0.455 6.086 -5.755 1.00 11.51 H new ATOM 0 HH11 ARG A 3 -1.798 6.106 -9.019 1.00 53.41 H new ATOM 0 HH12 ARG A 3 -2.745 7.572 -8.746 1.00 53.41 H new ATOM 0 HH21 ARG A 3 -1.676 7.969 -5.411 1.00 1.22 H new ATOM 0 HH22 ARG A 3 -2.676 8.622 -6.711 1.00 1.22 H new ATOM 45 N LEU A 4 4.843 5.654 -6.470 1.00 34.15 N ATOM 46 CA LEU A 4 6.053 6.306 -6.957 1.00 62.45 C ATOM 47 C LEU A 4 7.229 6.040 -6.023 1.00 62.43 C ATOM 48 O LEU A 4 8.359 5.847 -6.471 1.00 42.21 O ATOM 49 CB LEU A 4 5.826 7.812 -7.093 1.00 54.22 C ATOM 50 CG LEU A 4 5.268 8.289 -8.435 1.00 62.41 C ATOM 51 CD1 LEU A 4 6.237 7.963 -9.561 1.00 41.33 C ATOM 52 CD2 LEU A 4 3.908 7.660 -8.701 1.00 41.10 C ATOM 0 H LEU A 4 4.298 6.213 -5.814 1.00 34.15 H new ATOM 0 HA LEU A 4 6.290 5.891 -7.937 1.00 62.45 H new ATOM 0 HB2 LEU A 4 5.143 8.129 -6.305 1.00 54.22 H new ATOM 0 HB3 LEU A 4 6.774 8.319 -6.916 1.00 54.22 H new ATOM 0 HG LEU A 4 5.143 9.371 -8.391 1.00 62.41 H new ATOM 0 HD11 LEU A 4 5.824 8.309 -10.508 1.00 41.33 H new ATOM 0 HD12 LEU A 4 7.189 8.460 -9.377 1.00 41.33 H new ATOM 0 HD13 LEU A 4 6.393 6.885 -9.606 1.00 41.33 H new ATOM 0 HD21 LEU A 4 3.526 8.011 -9.660 1.00 41.10 H new ATOM 0 HD22 LEU A 4 4.007 6.575 -8.725 1.00 41.10 H new ATOM 0 HD23 LEU A 4 3.215 7.943 -7.909 1.00 41.10 H new ATOM 64 N ALA A 5 6.955 6.028 -4.723 1.00 55.10 N ATOM 65 CA ALA A 5 7.989 5.781 -3.726 1.00 13.30 C ATOM 66 C ALA A 5 8.311 4.294 -3.626 1.00 13.13 C ATOM 67 O ALA A 5 9.143 3.882 -2.817 1.00 62.23 O ATOM 68 CB ALA A 5 7.556 6.322 -2.371 1.00 54.03 C ATOM 0 H ALA A 5 6.025 6.187 -4.335 1.00 55.10 H new ATOM 0 HA ALA A 5 8.894 6.301 -4.040 1.00 13.30 H new ATOM 0 HB1 ALA A 5 8.338 6.131 -1.636 1.00 54.03 H new ATOM 0 HB2 ALA A 5 7.384 7.396 -2.446 1.00 54.03 H new ATOM 0 HB3 ALA A 5 6.636 5.828 -2.059 1.00 54.03 H new ATOM 74 N CYS A 6 7.646 3.493 -4.451 1.00 70.41 N ATOM 75 CA CYS A 6 7.860 2.051 -4.455 1.00 61.50 C ATOM 76 C CYS A 6 9.329 1.719 -4.701 1.00 43.40 C ATOM 77 O CYS A 6 9.799 0.637 -4.354 1.00 60.54 O ATOM 78 CB CYS A 6 6.990 1.388 -5.525 1.00 64.31 C ATOM 79 SG CYS A 6 7.814 1.196 -7.139 1.00 12.42 S ATOM 0 H CYS A 6 6.954 3.818 -5.126 1.00 70.41 H new ATOM 0 HA CYS A 6 7.578 1.665 -3.476 1.00 61.50 H new ATOM 0 HB2 CYS A 6 6.679 0.406 -5.168 1.00 64.31 H new ATOM 0 HB3 CYS A 6 6.084 1.979 -5.659 1.00 64.31 H new ATOM 84 N GLY A 7 10.050 2.661 -5.302 1.00 40.42 N ATOM 85 CA GLY A 7 11.458 2.451 -5.584 1.00 51.23 C ATOM 86 C GLY A 7 12.331 2.656 -4.362 1.00 41.44 C ATOM 87 O GLY A 7 13.505 2.283 -4.359 1.00 32.42 O ATOM 0 H GLY A 7 9.684 3.566 -5.599 1.00 40.42 H new ATOM 0 HA2 GLY A 7 11.602 1.440 -5.964 1.00 51.23 H new ATOM 0 HA3 GLY A 7 11.774 3.136 -6.371 1.00 51.23 H new ATOM 91 N LEU A 8 11.759 3.253 -3.322 1.00 44.24 N ATOM 92 CA LEU A 8 12.494 3.510 -2.088 1.00 61.54 C ATOM 93 C LEU A 8 12.352 2.342 -1.117 1.00 72.24 C ATOM 94 O LEU A 8 11.867 2.507 0.001 1.00 34.21 O ATOM 95 CB LEU A 8 11.994 4.797 -1.432 1.00 12.41 C ATOM 96 CG LEU A 8 12.512 6.103 -2.035 1.00 4.41 C ATOM 97 CD1 LEU A 8 11.686 7.282 -1.546 1.00 12.53 C ATOM 98 CD2 LEU A 8 13.982 6.302 -1.694 1.00 20.23 C ATOM 0 H LEU A 8 10.789 3.568 -3.308 1.00 44.24 H new ATOM 0 HA LEU A 8 13.549 3.624 -2.339 1.00 61.54 H new ATOM 0 HB2 LEU A 8 10.905 4.805 -1.479 1.00 12.41 H new ATOM 0 HB3 LEU A 8 12.268 4.774 -0.377 1.00 12.41 H new ATOM 0 HG LEU A 8 12.416 6.043 -3.119 1.00 4.41 H new ATOM 0 HD11 LEU A 8 12.070 8.202 -1.986 1.00 12.53 H new ATOM 0 HD12 LEU A 8 10.646 7.145 -1.841 1.00 12.53 H new ATOM 0 HD13 LEU A 8 11.749 7.345 -0.460 1.00 12.53 H new ATOM 0 HD21 LEU A 8 14.334 7.236 -2.131 1.00 20.23 H new ATOM 0 HD22 LEU A 8 14.102 6.340 -0.611 1.00 20.23 H new ATOM 0 HD23 LEU A 8 14.564 5.472 -2.095 1.00 20.23 H new ATOM 110 N GLY A 9 12.780 1.161 -1.553 1.00 25.12 N ATOM 111 CA GLY A 9 12.694 -0.017 -0.709 1.00 41.21 C ATOM 112 C GLY A 9 11.262 -0.398 -0.391 1.00 70.42 C ATOM 113 O GLY A 9 10.981 -0.955 0.670 1.00 31.35 O ATOM 0 H GLY A 9 13.185 0.999 -2.475 1.00 25.12 H new ATOM 0 HA2 GLY A 9 13.188 -0.853 -1.205 1.00 41.21 H new ATOM 0 HA3 GLY A 9 13.233 0.165 0.220 1.00 41.21 H new ATOM 117 N CYS A 10 10.353 -0.097 -1.312 1.00 73.22 N ATOM 118 CA CYS A 10 8.941 -0.410 -1.125 1.00 1.11 C ATOM 119 C CYS A 10 8.380 -1.140 -2.342 1.00 15.23 C ATOM 120 O CYS A 10 7.829 -0.519 -3.252 1.00 63.51 O ATOM 121 CB CYS A 10 8.143 0.870 -0.871 1.00 51.42 C ATOM 122 SG CYS A 10 6.340 0.621 -0.802 1.00 53.14 S ATOM 0 H CYS A 10 10.569 0.364 -2.196 1.00 73.22 H new ATOM 0 HA CYS A 10 8.851 -1.064 -0.258 1.00 1.11 H new ATOM 0 HB2 CYS A 10 8.474 1.311 0.069 1.00 51.42 H new ATOM 0 HB3 CYS A 10 8.370 1.589 -1.658 1.00 51.42 H new ATOM 127 N HIS A 11 8.522 -2.461 -2.350 1.00 22.40 N ATOM 128 CA HIS A 11 8.029 -3.277 -3.454 1.00 55.31 C ATOM 129 C HIS A 11 7.346 -4.539 -2.935 1.00 2.31 C ATOM 130 O HIS A 11 7.535 -4.949 -1.790 1.00 31.24 O ATOM 131 CB HIS A 11 9.177 -3.652 -4.391 1.00 75.54 C ATOM 132 CG HIS A 11 10.515 -3.676 -3.720 1.00 31.44 C ATOM 133 ND1 HIS A 11 11.428 -2.648 -3.824 1.00 60.43 N ATOM 134 CD2 HIS A 11 11.092 -4.611 -2.929 1.00 61.31 C ATOM 135 CE1 HIS A 11 12.510 -2.951 -3.129 1.00 13.22 C ATOM 136 NE2 HIS A 11 12.331 -4.137 -2.575 1.00 42.33 N ATOM 0 H HIS A 11 8.975 -2.990 -1.604 1.00 22.40 H new ATOM 0 HA HIS A 11 7.296 -2.690 -4.007 1.00 55.31 H new ATOM 0 HB2 HIS A 11 8.978 -4.634 -4.821 1.00 75.54 H new ATOM 0 HB3 HIS A 11 9.207 -2.942 -5.217 1.00 75.54 H new ATOM 0 HD2 HIS A 11 10.658 -5.554 -2.632 1.00 61.31 H new ATOM 0 HE1 HIS A 11 13.391 -2.334 -3.030 1.00 13.22 H new ATOM 0 HE2 HIS A 11 13.004 -4.622 -1.981 1.00 42.33 H new ATOM 159 N CYS A 13 5.444 -2.762 -6.357 1.00 51.05 N ATOM 160 CA CYS A 13 4.705 -1.516 -6.520 1.00 74.14 C ATOM 161 C CYS A 13 3.261 -1.790 -6.932 1.00 71.20 C ATOM 162 O CYS A 13 2.984 -2.808 -7.579 1.00 54.14 O ATOM 163 CB CYS A 13 5.384 -0.628 -7.564 1.00 63.15 C ATOM 164 SG CYS A 13 7.199 -0.782 -7.603 1.00 2.40 S ATOM 0 HA CYS A 13 4.699 -0.998 -5.561 1.00 74.14 H new ATOM 0 HB2 CYS A 13 4.988 -0.875 -8.549 1.00 63.15 H new ATOM 0 HB3 CYS A 13 5.122 0.412 -7.367 1.00 63.15 H new ATOM 169 N CYS A 14 2.364 -0.887 -6.556 1.00 74.32 N ATOM 170 CA CYS A 14 0.942 -1.046 -6.867 1.00 31.33 C ATOM 171 C CYS A 14 0.639 -0.326 -8.189 1.00 14.20 C ATOM 172 O CYS A 14 1.006 0.835 -8.387 1.00 25.10 O ATOM 173 CB CYS A 14 0.108 -0.441 -5.731 1.00 52.54 C ATOM 174 SG CYS A 14 -0.338 -1.629 -4.408 1.00 73.23 S ATOM 0 H CYS A 14 2.591 -0.039 -6.037 1.00 74.32 H new ATOM 0 HA CYS A 14 0.692 -2.102 -6.967 1.00 31.33 H new ATOM 0 HB2 CYS A 14 0.664 0.386 -5.289 1.00 52.54 H new ATOM 0 HB3 CYS A 14 -0.807 -0.022 -6.151 1.00 52.54 H new