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+ 135:sc= 0.0405 (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 1.555 -0.016 0.324 1.00 73.22 N ATOM 2 CA CYS A 1 2.273 -0.032 -0.945 1.00 24.25 C ATOM 3 C CYS A 1 2.517 1.387 -1.450 1.00 30.04 C ATOM 4 O CYS A 1 1.737 2.299 -1.173 1.00 24.15 O ATOM 5 CB CYS A 1 1.489 -0.830 -1.989 1.00 4.52 C ATOM 6 SG CYS A 1 -0.013 0.008 -2.589 1.00 61.45 S ATOM 0 H1 CYS A 1 0.792 -0.723 0.300 1.00 73.22 H new ATOM 0 H2 CYS A 1 2.212 -0.242 1.098 1.00 73.22 H new ATOM 0 H3 CYS A 1 1.147 0.928 0.480 1.00 73.22 H new ATOM 0 HA CYS A 1 3.238 -0.511 -0.782 1.00 24.25 H new ATOM 0 HB2 CYS A 1 2.141 -1.037 -2.838 1.00 4.52 H new ATOM 0 HB3 CYS A 1 1.209 -1.792 -1.560 1.00 4.52 H new ATOM 11 N CYS A 2 3.604 1.566 -2.193 1.00 0.14 N ATOM 12 CA CYS A 2 3.952 2.873 -2.737 1.00 71.11 C ATOM 13 C CYS A 2 3.871 2.866 -4.261 1.00 11.41 C ATOM 14 O CYS A 2 4.100 1.840 -4.901 1.00 30.24 O ATOM 15 CB CYS A 2 5.359 3.276 -2.292 1.00 21.11 C ATOM 16 SG CYS A 2 5.772 2.776 -0.590 1.00 22.24 S ATOM 0 H CYS A 2 4.259 0.822 -2.432 1.00 0.14 H new ATOM 0 HA CYS A 2 3.236 3.600 -2.355 1.00 71.11 H new ATOM 0 HB2 CYS A 2 6.085 2.835 -2.975 1.00 21.11 H new ATOM 0 HB3 CYS A 2 5.459 4.358 -2.376 1.00 21.11 H new ATOM 21 N ARG A 3 3.544 4.019 -4.835 1.00 51.44 N ATOM 22 CA ARG A 3 3.432 4.147 -6.283 1.00 73.34 C ATOM 23 C ARG A 3 4.750 4.617 -6.892 1.00 13.25 C ATOM 24 O ARG A 3 5.373 3.903 -7.678 1.00 52.03 O ATOM 25 CB ARG A 3 2.313 5.125 -6.646 1.00 34.15 C ATOM 26 CG ARG A 3 0.947 4.469 -6.770 1.00 0.24 C ATOM 27 CD ARG A 3 0.273 4.831 -8.084 1.00 14.24 C ATOM 28 NE ARG A 3 -0.994 4.126 -8.262 1.00 24.55 N ATOM 29 CZ ARG A 3 -2.106 4.436 -7.606 1.00 34.12 C ATOM 30 NH1 ARG A 3 -2.109 5.435 -6.734 1.00 33.42 N ATOM 31 NH2 ARG A 3 -3.220 3.747 -7.822 1.00 65.12 N ATOM 0 H ARG A 3 3.352 4.878 -4.320 1.00 51.44 H new ATOM 0 HA ARG A 3 3.193 3.165 -6.691 1.00 73.34 H new ATOM 0 HB2 ARG A 3 2.264 5.906 -5.887 1.00 34.15 H new ATOM 0 HB3 ARG A 3 2.560 5.612 -7.589 1.00 34.15 H new ATOM 0 HG2 ARG A 3 1.054 3.386 -6.701 1.00 0.24 H new ATOM 0 HG3 ARG A 3 0.316 4.780 -5.938 1.00 0.24 H new ATOM 0 HD2 ARG A 3 0.097 5.906 -8.117 1.00 14.24 H new ATOM 0 HD3 ARG A 3 0.940 4.592 -8.912 1.00 14.24 H new ATOM 0 HE ARG A 3 -1.026 3.353 -8.927 1.00 24.55 H new ATOM 0 HH11 ARG A 3 -1.256 5.968 -6.566 1.00 33.42 H new ATOM 0 HH12 ARG A 3 -2.965 5.671 -6.232 1.00 33.42 H new ATOM 0 HH21 ARG A 3 -3.222 2.978 -8.493 1.00 65.12 H new ATOM 0 HH22 ARG A 3 -4.074 3.986 -7.317 1.00 65.12 H new ATOM 45 N LEU A 4 5.168 5.823 -6.523 1.00 24.35 N ATOM 46 CA LEU A 4 6.412 6.390 -7.032 1.00 24.53 C ATOM 47 C LEU A 4 7.578 6.069 -6.101 1.00 71.14 C ATOM 48 O LEU A 4 8.690 5.799 -6.554 1.00 0.31 O ATOM 49 CB LEU A 4 6.277 7.904 -7.194 1.00 54.53 C ATOM 50 CG LEU A 4 5.022 8.392 -7.920 1.00 31.13 C ATOM 51 CD1 LEU A 4 5.075 9.898 -8.126 1.00 25.32 C ATOM 52 CD2 LEU A 4 4.864 7.675 -9.252 1.00 71.35 C ATOM 0 H LEU A 4 4.664 6.427 -5.874 1.00 24.35 H new ATOM 0 HA LEU A 4 6.614 5.943 -8.005 1.00 24.53 H new ATOM 0 HB2 LEU A 4 6.300 8.359 -6.204 1.00 54.53 H new ATOM 0 HB3 LEU A 4 7.150 8.271 -7.733 1.00 54.53 H new ATOM 0 HG LEU A 4 4.155 8.162 -7.301 1.00 31.13 H new ATOM 0 HD11 LEU A 4 4.174 10.226 -8.644 1.00 25.32 H new ATOM 0 HD12 LEU A 4 5.139 10.396 -7.158 1.00 25.32 H new ATOM 0 HD13 LEU A 4 5.950 10.153 -8.724 1.00 25.32 H new ATOM 0 HD21 LEU A 4 3.966 8.035 -9.755 1.00 71.35 H new ATOM 0 HD22 LEU A 4 5.734 7.874 -9.878 1.00 71.35 H new ATOM 0 HD23 LEU A 4 4.778 6.602 -9.080 1.00 71.35 H new ATOM 64 N ALA A 5 7.314 6.098 -4.799 1.00 42.32 N ATOM 65 CA ALA A 5 8.340 5.807 -3.805 1.00 72.33 C ATOM 66 C ALA A 5 8.571 4.305 -3.679 1.00 72.43 C ATOM 67 O ALA A 5 9.383 3.857 -2.870 1.00 23.24 O ATOM 68 CB ALA A 5 7.952 6.398 -2.458 1.00 23.10 C ATOM 0 H ALA A 5 6.399 6.320 -4.408 1.00 42.32 H new ATOM 0 HA ALA A 5 9.272 6.265 -4.136 1.00 72.33 H new ATOM 0 HB1 ALA A 5 8.727 6.173 -1.725 1.00 23.10 H new ATOM 0 HB2 ALA A 5 7.844 7.479 -2.552 1.00 23.10 H new ATOM 0 HB3 ALA A 5 7.006 5.966 -2.130 1.00 23.10 H new ATOM 74 N CYS A 6 7.851 3.530 -4.484 1.00 50.44 N ATOM 75 CA CYS A 6 7.976 2.078 -4.463 1.00 1.13 C ATOM 76 C CYS A 6 9.420 1.653 -4.713 1.00 60.24 C ATOM 77 O CYS A 6 9.825 0.550 -4.350 1.00 24.40 O ATOM 78 CB CYS A 6 7.058 1.450 -5.514 1.00 2.44 C ATOM 79 SG CYS A 6 7.854 1.179 -7.129 1.00 43.25 S ATOM 0 H CYS A 6 7.174 3.885 -5.160 1.00 50.44 H new ATOM 0 HA CYS A 6 7.678 1.727 -3.475 1.00 1.13 H new ATOM 0 HB2 CYS A 6 6.691 0.495 -5.137 1.00 2.44 H new ATOM 0 HB3 CYS A 6 6.189 2.093 -5.653 1.00 2.44 H new ATOM 84 N GLY A 7 10.192 2.537 -5.338 1.00 0.45 N ATOM 85 CA GLY A 7 11.582 2.236 -5.626 1.00 71.22 C ATOM 86 C GLY A 7 12.476 2.409 -4.415 1.00 5.21 C ATOM 87 O GLY A 7 13.625 1.964 -4.413 1.00 41.10 O ATOM 0 H GLY A 7 9.879 3.456 -5.650 1.00 0.45 H new ATOM 0 HA2 GLY A 7 11.661 1.211 -5.988 1.00 71.22 H new ATOM 0 HA3 GLY A 7 11.932 2.886 -6.428 1.00 71.22 H new ATOM 91 N LEU A 8 11.951 3.059 -3.382 1.00 25.10 N ATOM 92 CA LEU A 8 12.711 3.292 -2.158 1.00 41.05 C ATOM 93 C LEU A 8 12.506 2.153 -1.165 1.00 13.23 C ATOM 94 O LEU A 8 12.041 2.368 -0.046 1.00 42.20 O ATOM 95 CB LEU A 8 12.296 4.620 -1.523 1.00 5.14 C ATOM 96 CG LEU A 8 12.865 5.882 -2.173 1.00 33.10 C ATOM 97 CD1 LEU A 8 11.964 6.351 -3.305 1.00 61.43 C ATOM 98 CD2 LEU A 8 13.040 6.983 -1.137 1.00 55.24 C ATOM 0 H LEU A 8 11.003 3.434 -3.367 1.00 25.10 H new ATOM 0 HA LEU A 8 13.769 3.336 -2.418 1.00 41.05 H new ATOM 0 HB2 LEU A 8 11.208 4.685 -1.542 1.00 5.14 H new ATOM 0 HB3 LEU A 8 12.596 4.608 -0.475 1.00 5.14 H new ATOM 0 HG LEU A 8 13.844 5.644 -2.589 1.00 33.10 H new ATOM 0 HD11 LEU A 8 12.384 7.250 -3.756 1.00 61.43 H new ATOM 0 HD12 LEU A 8 11.889 5.568 -4.059 1.00 61.43 H new ATOM 0 HD13 LEU A 8 10.972 6.572 -2.912 1.00 61.43 H new ATOM 0 HD21 LEU A 8 13.446 7.873 -1.617 1.00 55.24 H new ATOM 0 HD22 LEU A 8 12.074 7.220 -0.691 1.00 55.24 H new ATOM 0 HD23 LEU A 8 13.726 6.646 -0.360 1.00 55.24 H new ATOM 110 N GLY A 9 12.857 0.940 -1.581 1.00 43.41 N ATOM 111 CA GLY A 9 12.706 -0.214 -0.715 1.00 20.11 C ATOM 112 C GLY A 9 11.256 -0.501 -0.379 1.00 70.02 C ATOM 113 O GLY A 9 10.950 -1.020 0.695 1.00 64.01 O ATOM 0 H GLY A 9 13.243 0.736 -2.503 1.00 43.41 H new ATOM 0 HA2 GLY A 9 13.143 -1.087 -1.199 1.00 20.11 H new ATOM 0 HA3 GLY A 9 13.263 -0.048 0.207 1.00 20.11 H new ATOM 117 N CYS A 10 10.359 -0.161 -1.299 1.00 20.41 N ATOM 118 CA CYS A 10 8.933 -0.383 -1.095 1.00 74.12 C ATOM 119 C CYS A 10 8.317 -1.099 -2.294 1.00 32.11 C ATOM 120 O CYS A 10 7.798 -0.463 -3.212 1.00 10.23 O ATOM 121 CB CYS A 10 8.217 0.948 -0.860 1.00 13.44 C ATOM 122 SG CYS A 10 6.402 0.812 -0.773 1.00 62.20 S ATOM 0 H CYS A 10 10.595 0.269 -2.193 1.00 20.41 H new ATOM 0 HA CYS A 10 8.811 -1.014 -0.215 1.00 74.12 H new ATOM 0 HB2 CYS A 10 8.583 1.386 0.069 1.00 13.44 H new ATOM 0 HB3 CYS A 10 8.481 1.637 -1.663 1.00 13.44 H new ATOM 127 N HIS A 11 8.378 -2.427 -2.278 1.00 51.14 N ATOM 128 CA HIS A 11 7.826 -3.230 -3.363 1.00 74.34 C ATOM 129 C HIS A 11 7.072 -4.438 -2.816 1.00 33.35 C ATOM 130 O HIS A 11 7.245 -4.839 -1.664 1.00 53.32 O ATOM 131 CB HIS A 11 8.940 -3.693 -4.302 1.00 43.01 C ATOM 132 CG HIS A 11 10.280 -3.787 -3.640 1.00 4.00 C ATOM 133 ND1 HIS A 11 11.254 -2.819 -3.771 1.00 30.24 N ATOM 134 CD2 HIS A 11 10.806 -4.741 -2.837 1.00 20.24 C ATOM 135 CE1 HIS A 11 12.321 -3.175 -3.078 1.00 10.13 C ATOM 136 NE2 HIS A 11 12.075 -4.337 -2.501 1.00 32.40 N ATOM 0 H HIS A 11 8.804 -2.969 -1.526 1.00 51.14 H new ATOM 0 HA HIS A 11 7.126 -2.608 -3.921 1.00 74.34 H new ATOM 0 HB2 HIS A 11 8.677 -4.668 -4.712 1.00 43.01 H new ATOM 0 HB3 HIS A 11 9.007 -3.002 -5.142 1.00 43.01 H new ATOM 0 HD2 HIS A 11 10.319 -5.651 -2.519 1.00 20.24 H new ATOM 0 HE1 HIS A 11 13.239 -2.611 -2.997 1.00 10.13 H new ATOM 0 HE2 HIS A 11 12.722 -4.851 -1.903 1.00 32.40 H new ATOM 159 N CYS A 13 5.252 -2.611 -6.256 1.00 45.54 N ATOM 160 CA CYS A 13 4.590 -1.325 -6.437 1.00 54.30 C ATOM 161 C CYS A 13 3.128 -1.517 -6.833 1.00 4.13 C ATOM 162 O CYS A 13 2.784 -2.527 -7.459 1.00 34.21 O ATOM 163 CB CYS A 13 5.314 -0.499 -7.503 1.00 34.35 C ATOM 164 SG CYS A 13 7.115 -0.765 -7.552 1.00 21.11 S ATOM 0 HA CYS A 13 4.625 -0.790 -5.488 1.00 54.30 H new ATOM 0 HB2 CYS A 13 4.895 -0.739 -8.480 1.00 34.35 H new ATOM 0 HB3 CYS A 13 5.118 0.558 -7.323 1.00 34.35 H new ATOM 169 N CYS A 14 2.291 -0.554 -6.467 1.00 44.10 N ATOM 170 CA CYS A 14 0.860 -0.631 -6.764 1.00 10.21 C ATOM 171 C CYS A 14 0.590 0.082 -8.097 1.00 42.24 C ATOM 172 O CYS A 14 1.027 1.214 -8.320 1.00 40.24 O ATOM 173 CB CYS A 14 0.074 0.046 -5.634 1.00 45.32 C ATOM 174 SG CYS A 14 -0.433 -1.088 -4.285 1.00 44.24 S ATOM 0 H CYS A 14 2.574 0.288 -5.966 1.00 44.10 H new ATOM 0 HA CYS A 14 0.546 -1.672 -6.842 1.00 10.21 H new ATOM 0 HB2 CYS A 14 0.683 0.845 -5.212 1.00 45.32 H new ATOM 0 HB3 CYS A 14 -0.817 0.512 -6.055 1.00 45.32 H new