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+ 146:sc= 0.0335 (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 1.227 -0.074 -0.210 1.00 53.34 N ATOM 2 CA CYS A 1 2.032 -0.093 -1.426 1.00 13.44 C ATOM 3 C CYS A 1 2.283 1.324 -1.934 1.00 13.21 C ATOM 4 O CYS A 1 1.469 2.224 -1.725 1.00 15.12 O ATOM 5 CB CYS A 1 1.337 -0.919 -2.510 1.00 24.54 C ATOM 6 SG CYS A 1 -0.135 -0.121 -3.225 1.00 14.21 S ATOM 0 H1 CYS A 1 0.607 -0.908 -0.191 1.00 53.34 H new ATOM 0 H2 CYS A 1 1.853 -0.089 0.621 1.00 53.34 H new ATOM 0 H3 CYS A 1 0.647 0.789 -0.191 1.00 53.34 H new ATOM 0 HA CYS A 1 2.992 -0.551 -1.189 1.00 13.44 H new ATOM 0 HB2 CYS A 1 2.050 -1.124 -3.309 1.00 24.54 H new ATOM 0 HB3 CYS A 1 1.046 -1.881 -2.088 1.00 24.54 H new ATOM 11 N CYS A 2 3.415 1.515 -2.603 1.00 20.04 N ATOM 12 CA CYS A 2 3.775 2.821 -3.141 1.00 51.02 C ATOM 13 C CYS A 2 3.800 2.792 -4.667 1.00 11.33 C ATOM 14 O CYS A 2 4.092 1.762 -5.274 1.00 22.14 O ATOM 15 CB CYS A 2 5.140 3.258 -2.606 1.00 10.10 C ATOM 16 SG CYS A 2 5.444 2.789 -0.872 1.00 15.50 S ATOM 0 H CYS A 2 4.099 0.781 -2.786 1.00 20.04 H new ATOM 0 HA CYS A 2 3.020 3.539 -2.821 1.00 51.02 H new ATOM 0 HB2 CYS A 2 5.920 2.823 -3.231 1.00 10.10 H new ATOM 0 HB3 CYS A 2 5.225 4.341 -2.699 1.00 10.10 H new ATOM 21 N ARG A 3 3.491 3.931 -5.279 1.00 65.55 N ATOM 22 CA ARG A 3 3.478 4.036 -6.734 1.00 35.05 C ATOM 23 C ARG A 3 4.825 4.524 -7.256 1.00 43.52 C ATOM 24 O ARG A 3 5.515 3.812 -7.987 1.00 51.44 O ATOM 25 CB ARG A 3 2.368 4.987 -7.187 1.00 32.54 C ATOM 26 CG ARG A 3 1.033 4.298 -7.418 1.00 33.13 C ATOM 27 CD ARG A 3 0.273 4.103 -6.115 1.00 3.33 C ATOM 28 NE ARG A 3 -0.776 5.104 -5.938 1.00 5.13 N ATOM 29 CZ ARG A 3 -1.759 4.989 -5.052 1.00 2.41 C ATOM 30 NH1 ARG A 3 -1.827 3.923 -4.266 1.00 41.54 N ATOM 31 NH2 ARG A 3 -2.676 5.943 -4.950 1.00 72.41 N ATOM 0 H ARG A 3 3.247 4.793 -4.791 1.00 65.55 H new ATOM 0 HA ARG A 3 3.288 3.044 -7.144 1.00 35.05 H new ATOM 0 HB2 ARG A 3 2.240 5.766 -6.436 1.00 32.54 H new ATOM 0 HB3 ARG A 3 2.677 5.480 -8.109 1.00 32.54 H new ATOM 0 HG2 ARG A 3 0.431 4.891 -8.106 1.00 33.13 H new ATOM 0 HG3 ARG A 3 1.199 3.331 -7.892 1.00 33.13 H new ATOM 0 HD2 ARG A 3 -0.170 3.107 -6.099 1.00 3.33 H new ATOM 0 HD3 ARG A 3 0.969 4.156 -5.278 1.00 3.33 H new ATOM 0 HE ARG A 3 -0.752 5.937 -6.527 1.00 5.13 H new ATOM 0 HH11 ARG A 3 -1.123 3.188 -4.341 1.00 41.54 H new ATOM 0 HH12 ARG A 3 -2.583 3.838 -3.587 1.00 41.54 H new ATOM 0 HH21 ARG A 3 -2.626 6.765 -5.552 1.00 72.41 H new ATOM 0 HH22 ARG A 3 -3.431 5.854 -4.270 1.00 72.41 H new ATOM 45 N LEU A 4 5.194 5.743 -6.877 1.00 64.01 N ATOM 46 CA LEU A 4 6.460 6.328 -7.308 1.00 33.24 C ATOM 47 C LEU A 4 7.564 6.043 -6.294 1.00 53.24 C ATOM 48 O LEU A 4 8.710 5.790 -6.665 1.00 35.21 O ATOM 49 CB LEU A 4 6.307 7.837 -7.502 1.00 14.32 C ATOM 50 CG LEU A 4 5.175 8.284 -8.428 1.00 71.42 C ATOM 51 CD1 LEU A 4 5.216 9.790 -8.634 1.00 30.21 C ATOM 52 CD2 LEU A 4 5.261 7.558 -9.763 1.00 43.53 C ATOM 0 H LEU A 4 4.635 6.345 -6.273 1.00 64.01 H new ATOM 0 HA LEU A 4 6.738 5.872 -8.258 1.00 33.24 H new ATOM 0 HB2 LEU A 4 6.152 8.295 -6.525 1.00 14.32 H new ATOM 0 HB3 LEU A 4 7.246 8.230 -7.893 1.00 14.32 H new ATOM 0 HG LEU A 4 4.225 8.029 -7.958 1.00 71.42 H new ATOM 0 HD11 LEU A 4 4.403 10.089 -9.296 1.00 30.21 H new ATOM 0 HD12 LEU A 4 5.105 10.292 -7.673 1.00 30.21 H new ATOM 0 HD13 LEU A 4 6.170 10.070 -9.081 1.00 30.21 H new ATOM 0 HD21 LEU A 4 4.448 7.888 -10.410 1.00 43.53 H new ATOM 0 HD22 LEU A 4 6.216 7.782 -10.238 1.00 43.53 H new ATOM 0 HD23 LEU A 4 5.180 6.483 -9.599 1.00 43.53 H new ATOM 64 N ALA A 5 7.210 6.085 -5.014 1.00 51.01 N ATOM 65 CA ALA A 5 8.169 5.828 -3.948 1.00 25.55 C ATOM 66 C ALA A 5 8.420 4.332 -3.783 1.00 52.35 C ATOM 67 O ALA A 5 9.183 3.912 -2.913 1.00 34.10 O ATOM 68 CB ALA A 5 7.678 6.429 -2.639 1.00 43.11 C ATOM 0 H ALA A 5 6.266 6.295 -4.690 1.00 51.01 H new ATOM 0 HA ALA A 5 9.112 6.301 -4.221 1.00 25.55 H new ATOM 0 HB1 ALA A 5 8.405 6.229 -1.852 1.00 43.11 H new ATOM 0 HB2 ALA A 5 7.557 7.506 -2.756 1.00 43.11 H new ATOM 0 HB3 ALA A 5 6.720 5.983 -2.371 1.00 43.11 H new ATOM 74 N CYS A 6 7.773 3.533 -4.625 1.00 35.12 N ATOM 75 CA CYS A 6 7.924 2.084 -4.573 1.00 34.12 C ATOM 76 C CYS A 6 9.389 1.684 -4.717 1.00 3.32 C ATOM 77 O CYS A 6 9.789 0.594 -4.310 1.00 4.41 O ATOM 78 CB CYS A 6 7.093 1.424 -5.675 1.00 71.30 C ATOM 79 SG CYS A 6 8.004 1.147 -7.228 1.00 22.41 S ATOM 0 H CYS A 6 7.139 3.865 -5.352 1.00 35.12 H new ATOM 0 HA CYS A 6 7.566 1.741 -3.602 1.00 34.12 H new ATOM 0 HB2 CYS A 6 6.719 0.467 -5.310 1.00 71.30 H new ATOM 0 HB3 CYS A 6 6.224 2.048 -5.883 1.00 71.30 H new ATOM 84 N GLY A 7 10.186 2.576 -5.299 1.00 73.32 N ATOM 85 CA GLY A 7 11.598 2.298 -5.487 1.00 13.23 C ATOM 86 C GLY A 7 12.403 2.506 -4.219 1.00 73.22 C ATOM 87 O GLY A 7 13.557 2.084 -4.131 1.00 74.14 O ATOM 0 H GLY A 7 9.879 3.486 -5.643 1.00 73.32 H new ATOM 0 HA2 GLY A 7 11.721 1.270 -5.827 1.00 13.23 H new ATOM 0 HA3 GLY A 7 11.991 2.943 -6.273 1.00 13.23 H new ATOM 91 N LEU A 8 11.795 3.159 -3.235 1.00 20.22 N ATOM 92 CA LEU A 8 12.463 3.424 -1.965 1.00 64.44 C ATOM 93 C LEU A 8 12.211 2.294 -0.971 1.00 43.54 C ATOM 94 O LEU A 8 11.666 2.515 0.109 1.00 4.23 O ATOM 95 CB LEU A 8 11.980 4.752 -1.380 1.00 25.55 C ATOM 96 CG LEU A 8 12.551 6.016 -2.022 1.00 44.03 C ATOM 97 CD1 LEU A 8 11.690 7.223 -1.684 1.00 31.32 C ATOM 98 CD2 LEU A 8 13.988 6.241 -1.573 1.00 32.12 C ATOM 0 H LEU A 8 10.841 3.515 -3.292 1.00 20.22 H new ATOM 0 HA LEU A 8 13.535 3.485 -2.152 1.00 64.44 H new ATOM 0 HB2 LEU A 8 10.893 4.787 -1.460 1.00 25.55 H new ATOM 0 HB3 LEU A 8 12.222 4.767 -0.317 1.00 25.55 H new ATOM 0 HG LEU A 8 12.546 5.884 -3.104 1.00 44.03 H new ATOM 0 HD11 LEU A 8 12.113 8.113 -2.150 1.00 31.32 H new ATOM 0 HD12 LEU A 8 10.678 7.064 -2.057 1.00 31.32 H new ATOM 0 HD13 LEU A 8 11.661 7.358 -0.603 1.00 31.32 H new ATOM 0 HD21 LEU A 8 14.378 7.145 -2.040 1.00 32.12 H new ATOM 0 HD22 LEU A 8 14.017 6.351 -0.489 1.00 32.12 H new ATOM 0 HD23 LEU A 8 14.599 5.388 -1.868 1.00 32.12 H new ATOM 110 N GLY A 9 12.614 1.083 -1.344 1.00 41.44 N ATOM 111 CA GLY A 9 12.425 -0.062 -0.474 1.00 21.14 C ATOM 112 C GLY A 9 10.961 -0.373 -0.235 1.00 20.43 C ATOM 113 O GLY A 9 10.592 -0.884 0.823 1.00 13.24 O ATOM 0 H GLY A 9 13.068 0.875 -2.233 1.00 41.44 H new ATOM 0 HA2 GLY A 9 12.911 -0.933 -0.914 1.00 21.14 H new ATOM 0 HA3 GLY A 9 12.914 0.127 0.482 1.00 21.14 H new ATOM 117 N CYS A 10 10.124 -0.064 -1.219 1.00 73.41 N ATOM 118 CA CYS A 10 8.691 -0.312 -1.111 1.00 41.11 C ATOM 119 C CYS A 10 8.174 -1.056 -2.339 1.00 33.33 C ATOM 120 O CYS A 10 7.708 -0.443 -3.300 1.00 33.05 O ATOM 121 CB CYS A 10 7.935 1.008 -0.945 1.00 63.04 C ATOM 122 SG CYS A 10 6.122 0.836 -0.982 1.00 41.34 S ATOM 0 H CYS A 10 10.413 0.359 -2.101 1.00 73.41 H new ATOM 0 HA CYS A 10 8.520 -0.934 -0.232 1.00 41.11 H new ATOM 0 HB2 CYS A 10 8.227 1.465 0.001 1.00 63.04 H new ATOM 0 HB3 CYS A 10 8.241 1.692 -1.737 1.00 63.04 H new ATOM 127 N HIS A 11 8.259 -2.382 -2.299 1.00 72.33 N ATOM 128 CA HIS A 11 7.799 -3.211 -3.408 1.00 35.23 C ATOM 129 C HIS A 11 7.032 -4.427 -2.895 1.00 53.43 C ATOM 130 O HIS A 11 7.132 -4.808 -1.729 1.00 1.10 O ATOM 131 CB HIS A 11 8.984 -3.664 -4.260 1.00 42.03 C ATOM 132 CG HIS A 11 10.277 -3.722 -3.506 1.00 32.11 C ATOM 133 ND1 HIS A 11 11.238 -2.737 -3.583 1.00 44.15 N ATOM 134 CD2 HIS A 11 10.764 -4.655 -2.654 1.00 55.40 C ATOM 135 CE1 HIS A 11 12.261 -3.062 -2.813 1.00 44.44 C ATOM 136 NE2 HIS A 11 11.998 -4.221 -2.238 1.00 1.13 N ATOM 0 H HIS A 11 8.642 -2.905 -1.511 1.00 72.33 H new ATOM 0 HA HIS A 11 7.127 -2.612 -4.023 1.00 35.23 H new ATOM 0 HB2 HIS A 11 8.769 -4.650 -4.672 1.00 42.03 H new ATOM 0 HB3 HIS A 11 9.095 -2.983 -5.104 1.00 42.03 H new ATOM 0 HD2 HIS A 11 10.273 -5.570 -2.357 1.00 55.40 H new ATOM 0 HE1 HIS A 11 13.160 -2.479 -2.677 1.00 44.44 H new ATOM 0 HE2 HIS A 11 12.612 -4.714 -1.590 1.00 1.13 H new ATOM 159 N CYS A 13 5.421 -2.682 -6.480 1.00 73.32 N ATOM 160 CA CYS A 13 4.747 -1.413 -6.725 1.00 44.43 C ATOM 161 C CYS A 13 3.321 -1.639 -7.218 1.00 61.50 C ATOM 162 O CYS A 13 3.040 -2.665 -7.852 1.00 10.24 O ATOM 163 CB CYS A 13 5.528 -0.587 -7.750 1.00 73.23 C ATOM 164 SG CYS A 13 7.333 -0.818 -7.671 1.00 40.54 S ATOM 0 HA CYS A 13 4.704 -0.866 -5.783 1.00 44.43 H new ATOM 0 HB2 CYS A 13 5.182 -0.848 -8.750 1.00 73.23 H new ATOM 0 HB3 CYS A 13 5.301 0.468 -7.600 1.00 73.23 H new ATOM 169 N CYS A 14 2.442 -0.689 -6.925 1.00 45.43 N ATOM 170 CA CYS A 14 1.037 -0.798 -7.319 1.00 71.32 C ATOM 171 C CYS A 14 0.847 -0.109 -8.679 1.00 33.13 C ATOM 172 O CYS A 14 1.276 1.028 -8.888 1.00 2.32 O ATOM 173 CB CYS A 14 0.162 -0.122 -6.257 1.00 1.22 C ATOM 174 SG CYS A 14 -0.416 -1.247 -4.929 1.00 64.33 S ATOM 0 H CYS A 14 2.673 0.165 -6.417 1.00 45.43 H new ATOM 0 HA CYS A 14 0.748 -1.846 -7.402 1.00 71.32 H new ATOM 0 HB2 CYS A 14 0.725 0.695 -5.806 1.00 1.22 H new ATOM 0 HB3 CYS A 14 -0.706 0.320 -6.746 1.00 1.22 H new