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+ 134:sc= 0.0402 (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 1.532 -0.006 0.259 1.00 63.15 N ATOM 2 CA CYS A 1 2.259 -0.025 -1.005 1.00 60.11 C ATOM 3 C CYS A 1 2.504 1.393 -1.513 1.00 22.20 C ATOM 4 O CYS A 1 1.722 2.305 -1.243 1.00 71.24 O ATOM 5 CB CYS A 1 1.483 -0.826 -2.052 1.00 73.40 C ATOM 6 SG CYS A 1 -0.017 0.007 -2.665 1.00 1.14 S ATOM 0 H1 CYS A 1 0.760 -0.702 0.226 1.00 63.15 H new ATOM 0 H2 CYS A 1 2.181 -0.244 1.036 1.00 63.15 H new ATOM 0 H3 CYS A 1 1.136 0.942 0.417 1.00 63.15 H new ATOM 0 HA CYS A 1 3.224 -0.503 -0.833 1.00 60.11 H new ATOM 0 HB2 CYS A 1 2.141 -1.034 -2.896 1.00 73.40 H new ATOM 0 HB3 CYS A 1 1.202 -1.788 -1.623 1.00 73.40 H new ATOM 11 N CYS A 2 3.596 1.571 -2.250 1.00 33.03 N ATOM 12 CA CYS A 2 3.946 2.877 -2.796 1.00 34.42 C ATOM 13 C CYS A 2 3.874 2.865 -4.320 1.00 43.51 C ATOM 14 O CYS A 2 4.108 1.837 -4.955 1.00 45.12 O ATOM 15 CB CYS A 2 5.349 3.283 -2.343 1.00 25.50 C ATOM 16 SG CYS A 2 5.752 2.788 -0.637 1.00 24.14 S ATOM 0 H CYS A 2 4.254 0.827 -2.483 1.00 33.03 H new ATOM 0 HA CYS A 2 3.227 3.605 -2.421 1.00 34.42 H new ATOM 0 HB2 CYS A 2 6.080 2.841 -3.020 1.00 25.50 H new ATOM 0 HB3 CYS A 2 5.448 4.365 -2.429 1.00 25.50 H new ATOM 21 N ARG A 3 3.550 4.016 -4.900 1.00 54.31 N ATOM 22 CA ARG A 3 3.446 4.139 -6.349 1.00 44.12 C ATOM 23 C ARG A 3 4.768 4.609 -6.950 1.00 53.33 C ATOM 24 O ARG A 3 5.397 3.894 -7.731 1.00 74.50 O ATOM 25 CB ARG A 3 2.329 5.115 -6.721 1.00 54.03 C ATOM 26 CG ARG A 3 0.972 4.732 -6.153 1.00 52.32 C ATOM 27 CD ARG A 3 -0.134 4.913 -7.182 1.00 23.43 C ATOM 28 NE ARG A 3 -1.331 4.150 -6.838 1.00 10.34 N ATOM 29 CZ ARG A 3 -2.441 4.156 -7.568 1.00 23.42 C ATOM 30 NH1 ARG A 3 -2.505 4.879 -8.677 1.00 1.20 N ATOM 31 NH2 ARG A 3 -3.489 3.436 -7.189 1.00 60.41 N ATOM 0 H ARG A 3 3.355 4.877 -4.389 1.00 54.31 H new ATOM 0 HA ARG A 3 3.210 3.156 -6.756 1.00 44.12 H new ATOM 0 HB2 ARG A 3 2.594 6.111 -6.365 1.00 54.03 H new ATOM 0 HB3 ARG A 3 2.256 5.173 -7.807 1.00 54.03 H new ATOM 0 HG2 ARG A 3 0.995 3.694 -5.821 1.00 52.32 H new ATOM 0 HG3 ARG A 3 0.758 5.343 -5.276 1.00 52.32 H new ATOM 0 HD2 ARG A 3 -0.388 5.970 -7.259 1.00 23.43 H new ATOM 0 HD3 ARG A 3 0.227 4.599 -8.161 1.00 23.43 H new ATOM 0 HE ARG A 3 -1.314 3.582 -5.991 1.00 10.34 H new ATOM 0 HH11 ARG A 3 -1.701 5.433 -8.972 1.00 1.20 H new ATOM 0 HH12 ARG A 3 -3.359 4.882 -9.236 1.00 1.20 H new ATOM 0 HH21 ARG A 3 -3.443 2.877 -6.337 1.00 60.41 H new ATOM 0 HH22 ARG A 3 -4.341 3.441 -7.750 1.00 60.41 H new ATOM 45 N LEU A 4 5.183 5.816 -6.582 1.00 52.33 N ATOM 46 CA LEU A 4 6.429 6.383 -7.085 1.00 44.13 C ATOM 47 C LEU A 4 7.589 6.066 -6.147 1.00 3.53 C ATOM 48 O LEU A 4 8.705 5.797 -6.591 1.00 75.43 O ATOM 49 CB LEU A 4 6.293 7.897 -7.253 1.00 50.42 C ATOM 50 CG LEU A 4 5.071 8.378 -8.037 1.00 44.42 C ATOM 51 CD1 LEU A 4 5.126 9.885 -8.238 1.00 74.13 C ATOM 52 CD2 LEU A 4 4.982 7.663 -9.377 1.00 32.50 C ATOM 0 H LEU A 4 4.675 6.421 -5.937 1.00 52.33 H new ATOM 0 HA LEU A 4 6.638 5.934 -8.056 1.00 44.13 H new ATOM 0 HB2 LEU A 4 6.266 8.351 -6.263 1.00 50.42 H new ATOM 0 HB3 LEU A 4 7.189 8.269 -7.750 1.00 50.42 H new ATOM 0 HG LEU A 4 4.177 8.141 -7.461 1.00 44.42 H new ATOM 0 HD11 LEU A 4 4.249 10.210 -8.798 1.00 74.13 H new ATOM 0 HD12 LEU A 4 5.141 10.381 -7.268 1.00 74.13 H new ATOM 0 HD13 LEU A 4 6.027 10.145 -8.793 1.00 74.13 H new ATOM 0 HD21 LEU A 4 4.107 8.018 -9.921 1.00 32.50 H new ATOM 0 HD22 LEU A 4 5.880 7.869 -9.960 1.00 32.50 H new ATOM 0 HD23 LEU A 4 4.896 6.589 -9.211 1.00 32.50 H new ATOM 64 N ALA A 5 7.317 6.100 -4.846 1.00 64.52 N ATOM 65 CA ALA A 5 8.337 5.812 -3.845 1.00 70.01 C ATOM 66 C ALA A 5 8.569 4.311 -3.713 1.00 72.41 C ATOM 67 O ALA A 5 9.377 3.866 -2.897 1.00 14.01 O ATOM 68 CB ALA A 5 7.940 6.407 -2.502 1.00 24.20 C ATOM 0 H ALA A 5 6.399 6.324 -4.461 1.00 64.52 H new ATOM 0 HA ALA A 5 9.271 6.269 -4.171 1.00 70.01 H new ATOM 0 HB1 ALA A 5 8.710 6.185 -1.764 1.00 24.20 H new ATOM 0 HB2 ALA A 5 7.832 7.487 -2.600 1.00 24.20 H new ATOM 0 HB3 ALA A 5 6.992 5.976 -2.179 1.00 24.20 H new ATOM 74 N CYS A 6 7.855 3.533 -4.521 1.00 11.25 N ATOM 75 CA CYS A 6 7.982 2.081 -4.494 1.00 15.13 C ATOM 76 C CYS A 6 9.427 1.657 -4.734 1.00 25.40 C ATOM 77 O CYS A 6 9.832 0.555 -4.365 1.00 33.13 O ATOM 78 CB CYS A 6 7.071 1.449 -5.548 1.00 50.34 C ATOM 79 SG CYS A 6 7.878 1.174 -7.158 1.00 54.25 S ATOM 0 H CYS A 6 7.182 3.885 -5.202 1.00 11.25 H new ATOM 0 HA CYS A 6 7.679 1.733 -3.506 1.00 15.13 H new ATOM 0 HB2 CYS A 6 6.703 0.495 -5.170 1.00 50.34 H new ATOM 0 HB3 CYS A 6 6.202 2.091 -5.694 1.00 50.34 H new ATOM 84 N GLY A 7 10.202 2.540 -5.356 1.00 5.32 N ATOM 85 CA GLY A 7 11.594 2.239 -5.635 1.00 5.42 C ATOM 86 C GLY A 7 12.481 2.417 -4.418 1.00 42.43 C ATOM 87 O GLY A 7 13.630 1.974 -4.408 1.00 22.51 O ATOM 0 H GLY A 7 9.891 3.459 -5.672 1.00 5.32 H new ATOM 0 HA2 GLY A 7 11.676 1.213 -5.993 1.00 5.42 H new ATOM 0 HA3 GLY A 7 11.949 2.886 -6.437 1.00 5.42 H new ATOM 91 N LEU A 8 11.949 3.070 -3.391 1.00 30.43 N ATOM 92 CA LEU A 8 12.701 3.307 -2.163 1.00 54.32 C ATOM 93 C LEU A 8 12.490 2.171 -1.167 1.00 41.23 C ATOM 94 O LEU A 8 12.018 2.389 -0.052 1.00 44.02 O ATOM 95 CB LEU A 8 12.281 4.637 -1.534 1.00 35.30 C ATOM 96 CG LEU A 8 12.887 5.895 -2.156 1.00 1.00 C ATOM 97 CD1 LEU A 8 11.834 6.983 -2.294 1.00 12.44 C ATOM 98 CD2 LEU A 8 14.061 6.389 -1.323 1.00 62.23 C ATOM 0 H LEU A 8 11.000 3.445 -3.384 1.00 30.43 H new ATOM 0 HA LEU A 8 13.760 3.350 -2.417 1.00 54.32 H new ATOM 0 HB2 LEU A 8 11.195 4.715 -1.590 1.00 35.30 H new ATOM 0 HB3 LEU A 8 12.545 4.615 -0.477 1.00 35.30 H new ATOM 0 HG LEU A 8 13.253 5.645 -3.152 1.00 1.00 H new ATOM 0 HD11 LEU A 8 12.284 7.871 -2.739 1.00 12.44 H new ATOM 0 HD12 LEU A 8 11.025 6.628 -2.933 1.00 12.44 H new ATOM 0 HD13 LEU A 8 11.437 7.232 -1.310 1.00 12.44 H new ATOM 0 HD21 LEU A 8 14.480 7.285 -1.781 1.00 62.23 H new ATOM 0 HD22 LEU A 8 13.719 6.622 -0.315 1.00 62.23 H new ATOM 0 HD23 LEU A 8 14.826 5.614 -1.276 1.00 62.23 H new ATOM 110 N GLY A 9 12.846 0.958 -1.578 1.00 33.52 N ATOM 111 CA GLY A 9 12.690 -0.195 -0.709 1.00 41.51 C ATOM 112 C GLY A 9 11.238 -0.482 -0.382 1.00 23.02 C ATOM 113 O GLY A 9 10.927 -0.998 0.692 1.00 75.21 O ATOM 0 H GLY A 9 13.239 0.753 -2.496 1.00 33.52 H new ATOM 0 HA2 GLY A 9 13.131 -1.069 -1.188 1.00 41.51 H new ATOM 0 HA3 GLY A 9 13.241 -0.026 0.216 1.00 41.51 H new ATOM 117 N CYS A 10 10.347 -0.146 -1.308 1.00 72.22 N ATOM 118 CA CYS A 10 8.919 -0.369 -1.113 1.00 4.11 C ATOM 119 C CYS A 10 8.312 -1.089 -2.313 1.00 60.33 C ATOM 120 O CYS A 10 7.798 -0.456 -3.236 1.00 63.33 O ATOM 121 CB CYS A 10 8.201 0.962 -0.886 1.00 14.41 C ATOM 122 SG CYS A 10 6.386 0.824 -0.810 1.00 53.13 S ATOM 0 H CYS A 10 10.588 0.282 -2.202 1.00 72.22 H new ATOM 0 HA CYS A 10 8.792 -0.998 -0.232 1.00 4.11 H new ATOM 0 HB2 CYS A 10 8.560 1.403 0.044 1.00 14.41 H new ATOM 0 HB3 CYS A 10 8.469 1.649 -1.689 1.00 14.41 H new ATOM 127 N HIS A 11 8.375 -2.417 -2.293 1.00 55.15 N ATOM 128 CA HIS A 11 7.830 -3.224 -3.379 1.00 61.25 C ATOM 129 C HIS A 11 7.074 -4.431 -2.833 1.00 20.42 C ATOM 130 O HIS A 11 7.240 -4.828 -1.679 1.00 63.22 O ATOM 131 CB HIS A 11 8.951 -3.688 -4.310 1.00 22.33 C ATOM 132 CG HIS A 11 10.287 -3.779 -3.639 1.00 2.11 C ATOM 133 ND1 HIS A 11 11.260 -2.810 -3.766 1.00 64.42 N ATOM 134 CD2 HIS A 11 10.809 -4.730 -2.829 1.00 73.24 C ATOM 135 CE1 HIS A 11 12.323 -3.163 -3.065 1.00 45.25 C ATOM 136 NE2 HIS A 11 12.075 -4.324 -2.487 1.00 11.11 N ATOM 0 H HIS A 11 8.798 -2.956 -1.537 1.00 55.15 H new ATOM 0 HA HIS A 11 7.132 -2.605 -3.943 1.00 61.25 H new ATOM 0 HB2 HIS A 11 8.692 -4.664 -4.719 1.00 22.33 H new ATOM 0 HB3 HIS A 11 9.022 -2.999 -5.151 1.00 22.33 H new ATOM 0 HD2 HIS A 11 10.320 -5.639 -2.511 1.00 73.24 H new ATOM 0 HE1 HIS A 11 13.239 -2.598 -2.979 1.00 45.25 H new ATOM 0 HE2 HIS A 11 12.719 -4.836 -1.884 1.00 11.11 H new ATOM 159 N CYS A 13 5.275 -2.616 -6.290 1.00 55.04 N ATOM 160 CA CYS A 13 4.611 -1.331 -6.479 1.00 63.50 C ATOM 161 C CYS A 13 3.153 -1.527 -6.883 1.00 52.54 C ATOM 162 O CYS A 13 2.813 -2.539 -7.509 1.00 22.02 O ATOM 163 CB CYS A 13 5.341 -0.508 -7.542 1.00 61.34 C ATOM 164 SG CYS A 13 7.143 -0.772 -7.580 1.00 22.33 S ATOM 0 HA CYS A 13 4.638 -0.793 -5.531 1.00 63.50 H new ATOM 0 HB2 CYS A 13 4.928 -0.751 -8.521 1.00 61.34 H new ATOM 0 HB3 CYS A 13 5.143 0.549 -7.367 1.00 61.34 H new ATOM 169 N CYS A 14 2.312 -0.563 -6.526 1.00 24.42 N ATOM 170 CA CYS A 14 0.883 -0.643 -6.832 1.00 0.15 C ATOM 171 C CYS A 14 0.621 0.066 -8.169 1.00 31.31 C ATOM 172 O CYS A 14 1.058 1.198 -8.393 1.00 31.54 O ATOM 173 CB CYS A 14 0.090 0.037 -5.709 1.00 34.21 C ATOM 174 SG CYS A 14 -0.425 -1.094 -4.360 1.00 3.31 S ATOM 0 H CYS A 14 2.591 0.281 -6.026 1.00 24.42 H new ATOM 0 HA CYS A 14 0.570 -1.684 -6.909 1.00 0.15 H new ATOM 0 HB2 CYS A 14 0.696 0.838 -5.285 1.00 34.21 H new ATOM 0 HB3 CYS A 14 -0.798 0.502 -6.137 1.00 34.21 H new