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+ -109:sc= 0.0386 (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 1.289 -0.301 -0.116 1.00 43.51 N ATOM 2 CA CYS A 1 2.076 -0.274 -1.343 1.00 74.04 C ATOM 3 C CYS A 1 2.289 1.159 -1.822 1.00 3.34 C ATOM 4 O CYS A 1 1.460 2.037 -1.579 1.00 61.30 O ATOM 5 CB CYS A 1 1.382 -1.090 -2.436 1.00 53.31 C ATOM 6 SG CYS A 1 -0.119 -0.306 -3.110 1.00 4.04 S ATOM 0 H1 CYS A 1 1.898 -0.574 0.681 1.00 43.51 H new ATOM 0 H2 CYS A 1 0.890 0.643 0.061 1.00 43.51 H new ATOM 0 H3 CYS A 1 0.517 -0.991 -0.214 1.00 43.51 H new ATOM 0 HA CYS A 1 3.049 -0.716 -1.130 1.00 74.04 H new ATOM 0 HB2 CYS A 1 2.087 -1.260 -3.250 1.00 53.31 H new ATOM 0 HB3 CYS A 1 1.118 -2.068 -2.033 1.00 53.31 H new ATOM 11 N CYS A 2 3.407 1.389 -2.503 1.00 12.33 N ATOM 12 CA CYS A 2 3.731 2.715 -3.016 1.00 23.14 C ATOM 13 C CYS A 2 3.733 2.722 -4.542 1.00 11.45 C ATOM 14 O CYS A 2 4.037 1.713 -5.177 1.00 73.31 O ATOM 15 CB CYS A 2 5.095 3.168 -2.491 1.00 22.11 C ATOM 16 SG CYS A 2 5.435 2.665 -0.773 1.00 45.23 S ATOM 0 H CYS A 2 4.104 0.674 -2.712 1.00 12.33 H new ATOM 0 HA CYS A 2 2.966 3.409 -2.668 1.00 23.14 H new ATOM 0 HB2 CYS A 2 5.874 2.764 -3.138 1.00 22.11 H new ATOM 0 HB3 CYS A 2 5.156 4.254 -2.559 1.00 22.11 H new ATOM 21 N ARG A 3 3.392 3.868 -5.122 1.00 51.04 N ATOM 22 CA ARG A 3 3.353 4.007 -6.573 1.00 40.12 C ATOM 23 C ARG A 3 4.682 4.536 -7.104 1.00 62.34 C ATOM 24 O ARG A 3 5.375 3.855 -7.863 1.00 13.44 O ATOM 25 CB ARG A 3 2.217 4.945 -6.987 1.00 22.23 C ATOM 26 CG ARG A 3 0.891 4.235 -7.206 1.00 10.33 C ATOM 27 CD ARG A 3 0.228 3.873 -5.886 1.00 25.22 C ATOM 28 NE ARG A 3 -0.106 5.056 -5.098 1.00 4.22 N ATOM 29 CZ ARG A 3 -1.115 5.870 -5.386 1.00 41.23 C ATOM 30 NH1 ARG A 3 -1.885 5.630 -6.438 1.00 60.25 N ATOM 31 NH2 ARG A 3 -1.356 6.927 -4.621 1.00 42.21 N ATOM 0 H ARG A 3 3.139 4.713 -4.610 1.00 51.04 H new ATOM 0 HA ARG A 3 3.176 3.021 -7.003 1.00 40.12 H new ATOM 0 HB2 ARG A 3 2.089 5.708 -6.219 1.00 22.23 H new ATOM 0 HB3 ARG A 3 2.499 5.461 -7.905 1.00 22.23 H new ATOM 0 HG2 ARG A 3 0.226 4.875 -7.785 1.00 10.33 H new ATOM 0 HG3 ARG A 3 1.054 3.331 -7.793 1.00 10.33 H new ATOM 0 HD2 ARG A 3 -0.678 3.300 -6.081 1.00 25.22 H new ATOM 0 HD3 ARG A 3 0.894 3.230 -5.310 1.00 25.22 H new ATOM 0 HE ARG A 3 0.467 5.269 -4.282 1.00 4.22 H new ATOM 0 HH11 ARG A 3 -1.703 4.818 -7.029 1.00 60.25 H new ATOM 0 HH12 ARG A 3 -2.659 6.257 -6.657 1.00 60.25 H new ATOM 0 HH21 ARG A 3 -0.766 7.115 -3.811 1.00 42.21 H new ATOM 0 HH22 ARG A 3 -2.131 7.551 -4.843 1.00 42.21 H new ATOM 45 N LEU A 4 5.032 5.752 -6.702 1.00 42.43 N ATOM 46 CA LEU A 4 6.278 6.373 -7.138 1.00 4.31 C ATOM 47 C LEU A 4 7.404 6.088 -6.149 1.00 13.15 C ATOM 48 O LEU A 4 8.548 5.867 -6.542 1.00 45.13 O ATOM 49 CB LEU A 4 6.091 7.883 -7.294 1.00 5.52 C ATOM 50 CG LEU A 4 5.503 8.353 -8.625 1.00 15.15 C ATOM 51 CD1 LEU A 4 6.431 7.995 -9.775 1.00 14.01 C ATOM 52 CD2 LEU A 4 4.124 7.747 -8.841 1.00 15.11 C ATOM 0 H LEU A 4 4.471 6.328 -6.075 1.00 42.43 H new ATOM 0 HA LEU A 4 6.550 5.945 -8.103 1.00 4.31 H new ATOM 0 HB2 LEU A 4 5.444 8.234 -6.490 1.00 5.52 H new ATOM 0 HB3 LEU A 4 7.059 8.365 -7.157 1.00 5.52 H new ATOM 0 HG LEU A 4 5.401 9.438 -8.593 1.00 15.15 H new ATOM 0 HD11 LEU A 4 5.996 8.337 -10.714 1.00 14.01 H new ATOM 0 HD12 LEU A 4 7.397 8.477 -9.626 1.00 14.01 H new ATOM 0 HD13 LEU A 4 6.566 6.914 -9.811 1.00 14.01 H new ATOM 0 HD21 LEU A 4 3.720 8.092 -9.793 1.00 15.11 H new ATOM 0 HD22 LEU A 4 4.202 6.660 -8.853 1.00 15.11 H new ATOM 0 HD23 LEU A 4 3.461 8.055 -8.033 1.00 15.11 H new ATOM 64 N ALA A 5 7.069 6.093 -4.862 1.00 62.23 N ATOM 65 CA ALA A 5 8.050 5.830 -3.817 1.00 4.41 C ATOM 66 C ALA A 5 8.334 4.337 -3.692 1.00 52.31 C ATOM 67 O ALA A 5 9.119 3.913 -2.844 1.00 34.44 O ATOM 68 CB ALA A 5 7.568 6.391 -2.487 1.00 74.23 C ATOM 0 H ALA A 5 6.126 6.276 -4.519 1.00 62.23 H new ATOM 0 HA ALA A 5 8.980 6.327 -4.093 1.00 4.41 H new ATOM 0 HB1 ALA A 5 8.311 6.187 -1.716 1.00 74.23 H new ATOM 0 HB2 ALA A 5 7.424 7.468 -2.577 1.00 74.23 H new ATOM 0 HB3 ALA A 5 6.623 5.920 -2.215 1.00 74.23 H new ATOM 74 N CYS A 6 7.690 3.545 -4.542 1.00 72.52 N ATOM 75 CA CYS A 6 7.871 2.098 -4.527 1.00 3.11 C ATOM 76 C CYS A 6 9.342 1.733 -4.703 1.00 24.54 C ATOM 77 O CYS A 6 9.771 0.642 -4.328 1.00 1.13 O ATOM 78 CB CYS A 6 7.037 1.447 -5.632 1.00 21.33 C ATOM 79 SG CYS A 6 7.929 1.225 -7.204 1.00 43.34 S ATOM 0 H CYS A 6 7.038 3.881 -5.251 1.00 72.52 H new ATOM 0 HA CYS A 6 7.535 1.724 -3.560 1.00 3.11 H new ATOM 0 HB2 CYS A 6 6.688 0.475 -5.284 1.00 21.33 H new ATOM 0 HB3 CYS A 6 6.152 2.057 -5.812 1.00 21.33 H new ATOM 84 N GLY A 7 10.111 2.654 -5.276 1.00 22.33 N ATOM 85 CA GLY A 7 11.525 2.410 -5.491 1.00 45.12 C ATOM 86 C GLY A 7 12.346 2.605 -4.231 1.00 72.34 C ATOM 87 O GLY A 7 13.509 2.205 -4.171 1.00 63.12 O ATOM 0 H GLY A 7 9.780 3.564 -5.595 1.00 22.33 H new ATOM 0 HA2 GLY A 7 11.663 1.393 -5.857 1.00 45.12 H new ATOM 0 HA3 GLY A 7 11.892 3.081 -6.268 1.00 45.12 H new ATOM 91 N LEU A 8 11.740 3.222 -3.223 1.00 24.23 N ATOM 92 CA LEU A 8 12.423 3.471 -1.958 1.00 20.43 C ATOM 93 C LEU A 8 12.210 2.314 -0.987 1.00 73.40 C ATOM 94 O LEU A 8 11.677 2.498 0.107 1.00 64.53 O ATOM 95 CB LEU A 8 11.922 4.774 -1.333 1.00 43.22 C ATOM 96 CG LEU A 8 12.365 6.064 -2.026 1.00 32.43 C ATOM 97 CD1 LEU A 8 11.251 7.099 -1.989 1.00 23.34 C ATOM 98 CD2 LEU A 8 13.627 6.612 -1.376 1.00 30.20 C ATOM 0 H LEU A 8 10.778 3.559 -3.257 1.00 24.23 H new ATOM 0 HA LEU A 8 13.490 3.559 -2.161 1.00 20.43 H new ATOM 0 HB2 LEU A 8 10.832 4.750 -1.316 1.00 43.22 H new ATOM 0 HB3 LEU A 8 12.257 4.809 -0.296 1.00 43.22 H new ATOM 0 HG LEU A 8 12.587 5.836 -3.069 1.00 32.43 H new ATOM 0 HD11 LEU A 8 11.584 8.010 -2.486 1.00 23.34 H new ATOM 0 HD12 LEU A 8 10.372 6.706 -2.501 1.00 23.34 H new ATOM 0 HD13 LEU A 8 10.997 7.323 -0.953 1.00 23.34 H new ATOM 0 HD21 LEU A 8 13.928 7.530 -1.882 1.00 30.20 H new ATOM 0 HD22 LEU A 8 13.432 6.824 -0.325 1.00 30.20 H new ATOM 0 HD23 LEU A 8 14.426 5.875 -1.455 1.00 30.20 H new ATOM 110 N GLY A 9 12.631 1.120 -1.395 1.00 2.22 N ATOM 111 CA GLY A 9 12.479 -0.049 -0.549 1.00 24.14 C ATOM 112 C GLY A 9 11.026 -0.396 -0.295 1.00 32.31 C ATOM 113 O GLY A 9 10.684 -0.939 0.756 1.00 13.02 O ATOM 0 H GLY A 9 13.074 0.942 -2.296 1.00 2.22 H new ATOM 0 HA2 GLY A 9 12.976 -0.899 -1.017 1.00 24.14 H new ATOM 0 HA3 GLY A 9 12.979 0.128 0.403 1.00 24.14 H new ATOM 117 N CYS A 10 10.167 -0.082 -1.259 1.00 0.32 N ATOM 118 CA CYS A 10 8.742 -0.361 -1.135 1.00 34.40 C ATOM 119 C CYS A 10 8.220 -1.087 -2.372 1.00 23.52 C ATOM 120 O CYS A 10 7.727 -0.462 -3.311 1.00 11.34 O ATOM 121 CB CYS A 10 7.962 0.938 -0.927 1.00 12.35 C ATOM 122 SG CYS A 10 6.152 0.730 -0.940 1.00 21.21 S ATOM 0 H CYS A 10 10.434 0.366 -2.135 1.00 0.32 H new ATOM 0 HA CYS A 10 8.598 -1.006 -0.268 1.00 34.40 H new ATOM 0 HB2 CYS A 10 8.259 1.379 0.024 1.00 12.35 H new ATOM 0 HB3 CYS A 10 8.241 1.646 -1.708 1.00 12.35 H new ATOM 127 N HIS A 11 8.333 -2.412 -2.365 1.00 41.01 N ATOM 128 CA HIS A 11 7.873 -3.224 -3.486 1.00 35.12 C ATOM 129 C HIS A 11 7.139 -4.467 -2.991 1.00 14.33 C ATOM 130 O HIS A 11 7.265 -4.873 -1.835 1.00 51.14 O ATOM 131 CB HIS A 11 9.054 -3.632 -4.367 1.00 33.34 C ATOM 132 CG HIS A 11 10.359 -3.681 -3.634 1.00 31.15 C ATOM 133 ND1 HIS A 11 11.299 -2.675 -3.703 1.00 0.23 N ATOM 134 CD2 HIS A 11 10.878 -4.623 -2.811 1.00 54.30 C ATOM 135 CE1 HIS A 11 12.340 -2.996 -2.956 1.00 23.11 C ATOM 136 NE2 HIS A 11 12.110 -4.173 -2.403 1.00 75.44 N ATOM 0 H HIS A 11 8.739 -2.945 -1.596 1.00 41.01 H new ATOM 0 HA HIS A 11 7.180 -2.625 -4.076 1.00 35.12 H new ATOM 0 HB2 HIS A 11 8.853 -4.612 -4.799 1.00 33.34 H new ATOM 0 HB3 HIS A 11 9.138 -2.929 -5.196 1.00 33.34 H new ATOM 0 HD2 HIS A 11 10.410 -5.555 -2.528 1.00 54.30 H new ATOM 0 HE1 HIS A 11 13.229 -2.397 -2.820 1.00 23.11 H new ATOM 0 HE2 HIS A 11 12.744 -4.667 -1.775 1.00 75.44 H new ATOM 159 N CYS A 13 5.437 -2.673 -6.509 1.00 33.03 N ATOM 160 CA CYS A 13 4.734 -1.412 -6.713 1.00 60.24 C ATOM 161 C CYS A 13 3.305 -1.657 -7.190 1.00 1.14 C ATOM 162 O CYS A 13 3.035 -2.673 -7.843 1.00 12.13 O ATOM 163 CB CYS A 13 5.481 -0.547 -7.730 1.00 61.25 C ATOM 164 SG CYS A 13 7.292 -0.742 -7.684 1.00 52.42 S ATOM 0 HA CYS A 13 4.695 -0.888 -5.758 1.00 60.24 H new ATOM 0 HB2 CYS A 13 5.125 -0.792 -8.731 1.00 61.25 H new ATOM 0 HB3 CYS A 13 5.234 0.500 -7.552 1.00 61.25 H new ATOM 169 N CYS A 14 2.412 -0.731 -6.861 1.00 60.44 N ATOM 170 CA CYS A 14 1.003 -0.861 -7.236 1.00 51.12 C ATOM 171 C CYS A 14 0.777 -0.143 -8.576 1.00 23.35 C ATOM 172 O CYS A 14 1.180 1.007 -8.763 1.00 41.55 O ATOM 173 CB CYS A 14 0.131 -0.228 -6.144 1.00 64.54 C ATOM 174 SG CYS A 14 -0.402 -1.397 -4.836 1.00 21.30 S ATOM 0 H CYS A 14 2.634 0.116 -6.338 1.00 60.44 H new ATOM 0 HA CYS A 14 0.735 -1.912 -7.340 1.00 51.12 H new ATOM 0 HB2 CYS A 14 0.684 0.590 -5.682 1.00 64.54 H new ATOM 0 HB3 CYS A 14 -0.754 0.208 -6.608 1.00 64.54 H new