USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 85 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 GLY N :NH3+ -177:sc= -0.156 (180deg=-0.165) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.931 5.006 -4.023 1.00 0.00 N ATOM 2 CA GLY A 1 1.527 5.437 -3.765 1.00 0.00 C ATOM 3 C GLY A 1 0.588 4.240 -3.923 1.00 0.00 C ATOM 4 O GLY A 1 -0.585 4.315 -3.612 1.00 0.00 O ATOM 0 H1 GLY A 1 3.575 5.808 -3.866 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.180 4.230 -3.377 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.019 4.679 -5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.441 5.850 -2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.245 6.228 -4.460 1.00 0.00 H new ATOM 8 N CYS A 2 1.091 3.136 -4.403 1.00 0.00 N ATOM 9 CA CYS A 2 0.222 1.936 -4.578 1.00 0.00 C ATOM 10 C CYS A 2 -0.265 1.433 -3.216 1.00 0.00 C ATOM 11 O CYS A 2 -1.156 0.612 -3.130 1.00 0.00 O ATOM 12 CB CYS A 2 1.115 0.891 -5.244 1.00 0.00 C ATOM 13 SG CYS A 2 0.093 -0.227 -6.236 1.00 0.00 S ATOM 0 H CYS A 2 2.064 3.012 -4.681 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.664 2.153 -5.174 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.857 1.380 -5.875 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.661 0.328 -4.487 1.00 0.00 H new ATOM 18 N CYS A 3 0.317 1.917 -2.152 1.00 0.00 N ATOM 19 CA CYS A 3 -0.112 1.463 -0.798 1.00 0.00 C ATOM 20 C CYS A 3 -1.561 1.880 -0.528 1.00 0.00 C ATOM 21 O CYS A 3 -2.172 1.443 0.426 1.00 0.00 O ATOM 22 CB CYS A 3 0.838 2.163 0.174 1.00 0.00 C ATOM 23 SG CYS A 3 0.619 1.467 1.831 1.00 0.00 S ATOM 0 H CYS A 3 1.069 2.606 -2.162 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.073 0.378 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.870 2.036 -0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.638 3.234 0.188 1.00 0.00 H new ATOM 28 N SER A 4 -2.114 2.718 -1.359 1.00 0.00 N ATOM 29 CA SER A 4 -3.524 3.156 -1.145 1.00 0.00 C ATOM 30 C SER A 4 -4.475 1.975 -1.353 1.00 0.00 C ATOM 31 O SER A 4 -5.632 2.023 -0.982 1.00 0.00 O ATOM 32 CB SER A 4 -3.770 4.241 -2.193 1.00 0.00 C ATOM 33 OG SER A 4 -4.216 3.636 -3.400 1.00 0.00 O ATOM 0 H SER A 4 -1.653 3.119 -2.176 1.00 0.00 H new ATOM 0 HA SER A 4 -3.694 3.528 -0.135 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.515 4.950 -1.831 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.854 4.804 -2.372 1.00 0.00 H new ATOM 0 HG SER A 4 -4.376 4.329 -4.074 1.00 0.00 H new ATOM 39 N GLU A 5 -3.994 0.913 -1.941 1.00 0.00 N ATOM 40 CA GLU A 5 -4.865 -0.275 -2.170 1.00 0.00 C ATOM 41 C GLU A 5 -4.372 -1.457 -1.331 1.00 0.00 C ATOM 42 O GLU A 5 -3.203 -1.549 -1.015 1.00 0.00 O ATOM 43 CB GLU A 5 -4.734 -0.582 -3.662 1.00 0.00 C ATOM 44 CG GLU A 5 -5.782 0.213 -4.444 1.00 0.00 C ATOM 45 CD GLU A 5 -6.643 -0.746 -5.269 1.00 0.00 C ATOM 46 OE1 GLU A 5 -7.625 -1.236 -4.737 1.00 0.00 O ATOM 47 OE2 GLU A 5 -6.307 -0.972 -6.420 1.00 0.00 O ATOM 0 H GLU A 5 -3.034 0.817 -2.273 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.901 -0.091 -1.884 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.734 -0.325 -4.010 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.868 -1.650 -3.837 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.409 0.781 -3.757 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.292 0.933 -5.099 1.00 0.00 H new ATOM 54 N PRO A 6 -5.288 -2.323 -0.994 1.00 0.00 N ATOM 55 CA PRO A 6 -4.949 -3.514 -0.179 1.00 0.00 C ATOM 56 C PRO A 6 -4.227 -4.564 -1.030 1.00 0.00 C ATOM 57 O PRO A 6 -3.876 -5.625 -0.555 1.00 0.00 O ATOM 58 CB PRO A 6 -6.310 -4.032 0.278 1.00 0.00 C ATOM 59 CG PRO A 6 -7.282 -3.538 -0.747 1.00 0.00 C ATOM 60 CD PRO A 6 -6.712 -2.273 -1.339 1.00 0.00 C ATOM 0 HA PRO A 6 -4.280 -3.286 0.651 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.318 -5.120 0.336 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.561 -3.658 1.271 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.436 -4.289 -1.522 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.254 -3.345 -0.292 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.859 -2.237 -2.418 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.192 -1.387 -0.922 1.00 0.00 H new ATOM 68 N ARG A 7 -4.004 -4.278 -2.285 1.00 0.00 N ATOM 69 CA ARG A 7 -3.308 -5.268 -3.159 1.00 0.00 C ATOM 70 C ARG A 7 -1.933 -4.740 -3.579 1.00 0.00 C ATOM 71 O ARG A 7 -1.415 -5.090 -4.621 1.00 0.00 O ATOM 72 CB ARG A 7 -4.218 -5.428 -4.378 1.00 0.00 C ATOM 73 CG ARG A 7 -4.114 -4.185 -5.263 1.00 0.00 C ATOM 74 CD ARG A 7 -4.872 -4.425 -6.570 1.00 0.00 C ATOM 75 NE ARG A 7 -3.842 -4.307 -7.640 1.00 0.00 N ATOM 76 CZ ARG A 7 -4.069 -4.803 -8.827 1.00 0.00 C ATOM 77 NH1 ARG A 7 -5.203 -5.397 -9.086 1.00 0.00 N ATOM 78 NH2 ARG A 7 -3.158 -4.704 -9.757 1.00 0.00 N ATOM 0 H ARG A 7 -4.272 -3.406 -2.742 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.136 -6.216 -2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.932 -6.315 -4.944 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.250 -5.573 -4.058 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.527 -3.320 -4.744 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.068 -3.961 -5.473 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.340 -5.409 -6.580 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.667 -3.692 -6.705 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.957 -3.838 -7.445 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.915 -5.475 -8.360 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.376 -5.783 -10.014 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.272 -4.240 -9.556 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.332 -5.090 -10.685 1.00 0.00 H new ATOM 92 N CYS A 8 -1.333 -3.905 -2.776 1.00 0.00 N ATOM 93 CA CYS A 8 0.011 -3.366 -3.134 1.00 0.00 C ATOM 94 C CYS A 8 0.848 -3.151 -1.871 1.00 0.00 C ATOM 95 O CYS A 8 1.611 -2.211 -1.771 1.00 0.00 O ATOM 96 CB CYS A 8 -0.265 -2.034 -3.833 1.00 0.00 C ATOM 97 SG CYS A 8 0.483 -2.060 -5.482 1.00 0.00 S ATOM 0 H CYS A 8 -1.713 -3.573 -1.890 1.00 0.00 H new ATOM 0 HA CYS A 8 0.572 -4.048 -3.772 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.339 -1.866 -3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.145 -1.211 -3.248 1.00 0.00 H new ATOM 102 N ARG A 9 0.712 -4.018 -0.906 1.00 0.00 N ATOM 103 CA ARG A 9 1.501 -3.867 0.351 1.00 0.00 C ATOM 104 C ARG A 9 2.993 -4.051 0.061 1.00 0.00 C ATOM 105 O ARG A 9 3.842 -3.587 0.796 1.00 0.00 O ATOM 106 CB ARG A 9 0.982 -4.971 1.282 1.00 0.00 C ATOM 107 CG ARG A 9 1.483 -6.345 0.814 1.00 0.00 C ATOM 108 CD ARG A 9 0.516 -6.928 -0.219 1.00 0.00 C ATOM 109 NE ARG A 9 0.729 -8.401 -0.145 1.00 0.00 N ATOM 110 CZ ARG A 9 -0.197 -9.224 -0.558 1.00 0.00 C ATOM 111 NH1 ARG A 9 -1.310 -8.761 -1.063 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.010 -10.513 -0.471 1.00 0.00 N ATOM 0 H ARG A 9 0.089 -4.825 -0.933 1.00 0.00 H new ATOM 0 HA ARG A 9 1.388 -2.879 0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.317 -4.783 2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.108 -4.960 1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.478 -6.250 0.380 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.569 -7.020 1.666 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.516 -6.665 0.012 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.726 -6.547 -1.218 1.00 0.00 H new ATOM 0 HE ARG A 9 1.603 -8.769 0.230 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.457 -7.754 -1.135 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.031 -9.406 -1.385 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.859 -10.877 -0.081 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.733 -11.156 -0.793 1.00 0.00 H new ATOM 126 N TYR A 10 3.312 -4.729 -1.005 1.00 0.00 N ATOM 127 CA TYR A 10 4.744 -4.954 -1.350 1.00 0.00 C ATOM 128 C TYR A 10 5.544 -3.651 -1.210 1.00 0.00 C ATOM 129 O TYR A 10 6.088 -3.356 -0.165 1.00 0.00 O ATOM 130 CB TYR A 10 4.726 -5.423 -2.807 1.00 0.00 C ATOM 131 CG TYR A 10 3.962 -6.716 -2.919 1.00 0.00 C ATOM 132 CD1 TYR A 10 4.059 -7.680 -1.909 1.00 0.00 C ATOM 133 CD2 TYR A 10 3.162 -6.953 -4.040 1.00 0.00 C ATOM 134 CE1 TYR A 10 3.351 -8.880 -2.021 1.00 0.00 C ATOM 135 CE2 TYR A 10 2.455 -8.152 -4.153 1.00 0.00 C ATOM 136 CZ TYR A 10 2.549 -9.118 -3.144 1.00 0.00 C ATOM 137 OH TYR A 10 1.850 -10.302 -3.257 1.00 0.00 O ATOM 0 H TYR A 10 2.641 -5.139 -1.655 1.00 0.00 H new ATOM 0 HA TYR A 10 5.218 -5.681 -0.690 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.265 -4.662 -3.437 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.746 -5.560 -3.167 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.680 -7.497 -1.044 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.090 -6.209 -4.819 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.423 -9.624 -1.241 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.836 -8.334 -5.019 1.00 0.00 H new ATOM 0 HH TYR A 10 1.343 -10.304 -4.096 1.00 0.00 H new ATOM 147 N ARG A 11 5.626 -2.876 -2.259 1.00 0.00 N ATOM 148 CA ARG A 11 6.398 -1.600 -2.190 1.00 0.00 C ATOM 149 C ARG A 11 6.089 -0.839 -0.898 1.00 0.00 C ATOM 150 O ARG A 11 6.980 -0.479 -0.156 1.00 0.00 O ATOM 151 CB ARG A 11 5.961 -0.787 -3.413 1.00 0.00 C ATOM 152 CG ARG A 11 4.436 -0.820 -3.564 1.00 0.00 C ATOM 153 CD ARG A 11 4.082 -0.925 -5.048 1.00 0.00 C ATOM 154 NE ARG A 11 4.272 -2.364 -5.386 1.00 0.00 N ATOM 155 CZ ARG A 11 4.510 -2.728 -6.619 1.00 0.00 C ATOM 156 NH1 ARG A 11 4.571 -1.836 -7.570 1.00 0.00 N ATOM 157 NH2 ARG A 11 4.686 -3.990 -6.901 1.00 0.00 N ATOM 0 H ARG A 11 5.192 -3.071 -3.161 1.00 0.00 H new ATOM 0 HA ARG A 11 7.472 -1.785 -2.189 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.300 0.244 -3.311 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.430 -1.190 -4.311 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.022 -1.668 -3.018 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.996 0.080 -3.135 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.056 -0.608 -5.233 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.726 -0.288 -5.654 1.00 0.00 H new ATOM 0 HE ARG A 11 4.216 -3.069 -4.651 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.433 -0.849 -7.353 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.757 -2.126 -8.530 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.638 -4.690 -6.160 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.872 -4.277 -7.862 1.00 0.00 H new ATOM 171 N CYS A 12 4.841 -0.587 -0.627 1.00 0.00 N ATOM 172 CA CYS A 12 4.488 0.159 0.618 1.00 0.00 C ATOM 173 C CYS A 12 5.321 -0.354 1.797 1.00 0.00 C ATOM 174 O CYS A 12 5.456 -1.544 2.003 1.00 0.00 O ATOM 175 CB CYS A 12 3.003 -0.123 0.848 1.00 0.00 C ATOM 176 SG CYS A 12 2.447 0.765 2.325 1.00 0.00 S ATOM 0 H CYS A 12 4.050 -0.863 -1.209 1.00 0.00 H new ATOM 0 HA CYS A 12 4.688 1.227 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.423 0.192 -0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.839 -1.194 0.970 1.00 0.00 H new