USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 5 HIS :FLIP no HD1:sc= -0.0376 F(o=-0.58,f=-0.038) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 108:sc= 1.24 USER MOD Single : A 13 SER OG : rot -160:sc= 0.475 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.956 3.860 -2.124 1.00 0.00 N ATOM 11 CA ARG A 2 -4.074 2.737 -2.176 1.00 0.00 C ATOM 12 C ARG A 2 -2.975 3.309 -1.357 1.00 0.00 C ATOM 13 O ARG A 2 -2.931 4.532 -1.196 1.00 0.00 O ATOM 14 CB ARG A 2 -3.484 2.431 -3.577 1.00 0.00 C ATOM 15 CG ARG A 2 -4.488 1.809 -4.563 1.00 0.00 C ATOM 16 CD ARG A 2 -3.917 1.618 -5.976 1.00 0.00 C ATOM 17 NE ARG A 2 -2.774 0.644 -5.926 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.845 0.540 -6.926 1.00 0.00 C ATOM 19 NH1 ARG A 2 -1.892 1.352 -8.022 1.00 0.00 N ATOM 20 NH2 ARG A 2 -0.851 -0.392 -6.826 1.00 0.00 N ATOM 0 HA ARG A 2 -4.555 1.806 -1.874 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.097 3.355 -4.005 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.638 1.754 -3.462 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.814 0.843 -4.177 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.372 2.444 -4.619 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.693 1.250 -6.647 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.577 2.574 -6.375 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.687 0.035 -5.113 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.629 2.052 -8.107 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.190 1.259 -8.756 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.805 -1.003 -6.011 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.155 -0.476 -7.567 1.00 0.00 H new ATOM 34 N CYS A 3 -2.060 2.454 -0.851 1.00 0.00 N ATOM 35 CA CYS A 3 -0.827 2.913 -0.276 1.00 0.00 C ATOM 36 C CYS A 3 0.169 2.120 -1.057 1.00 0.00 C ATOM 37 O CYS A 3 0.297 0.913 -0.859 1.00 0.00 O ATOM 38 CB CYS A 3 -0.682 2.638 1.246 1.00 0.00 C ATOM 39 SG CYS A 3 0.636 3.633 2.022 1.00 0.00 S ATOM 0 H CYS A 3 -2.176 1.441 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.723 3.996 -0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.630 2.850 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.471 1.580 1.401 1.00 0.00 H new ATOM 44 N CYS A 4 0.862 2.768 -2.008 1.00 0.00 N ATOM 45 CA CYS A 4 1.808 2.108 -2.858 1.00 0.00 C ATOM 46 C CYS A 4 2.921 3.094 -2.912 1.00 0.00 C ATOM 47 O CYS A 4 2.907 4.019 -3.719 1.00 0.00 O ATOM 48 CB CYS A 4 1.285 1.786 -4.290 1.00 0.00 C ATOM 49 SG CYS A 4 2.558 1.120 -5.423 1.00 0.00 S ATOM 0 H CYS A 4 0.766 3.767 -2.192 1.00 0.00 H new ATOM 0 HA CYS A 4 2.074 1.125 -2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.471 1.066 -4.213 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.868 2.694 -4.725 1.00 0.00 H new ATOM 54 N HIS A 5 3.892 2.920 -2.010 1.00 0.00 N ATOM 55 CA HIS A 5 5.161 3.567 -2.019 1.00 0.00 C ATOM 56 C HIS A 5 5.764 2.782 -0.889 1.00 0.00 C ATOM 57 O HIS A 5 5.001 2.052 -0.249 1.00 0.00 O ATOM 58 CB HIS A 5 5.148 5.098 -1.745 1.00 0.00 C ATOM 59 CG HIS A 5 4.059 5.576 -0.821 1.00 0.00 C ATOM 60 ND1 HIS A 5 3.987 5.547 0.527 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 2.916 6.185 -1.269 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 2.809 6.143 0.885 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 2.179 6.518 -0.219 1.00 0.00 N flip ATOM 0 H HIS A 5 3.785 2.284 -1.220 1.00 0.00 H new ATOM 0 HA HIS A 5 5.673 3.559 -2.981 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.112 5.383 -1.323 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.050 5.620 -2.697 1.00 0.00 H new ATOM 0 HD2 HIS A 5 2.659 6.363 -2.303 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.453 6.284 1.895 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.274 6.987 -0.255 1.00 0.00 H new ATOM 71 N PRO A 6 7.057 2.830 -0.588 1.00 0.00 N ATOM 72 CA PRO A 6 7.615 2.008 0.478 1.00 0.00 C ATOM 73 C PRO A 6 7.243 2.537 1.838 1.00 0.00 C ATOM 74 O PRO A 6 7.326 1.800 2.819 1.00 0.00 O ATOM 75 CB PRO A 6 9.134 2.108 0.282 1.00 0.00 C ATOM 76 CG PRO A 6 9.299 2.362 -1.218 1.00 0.00 C ATOM 77 CD PRO A 6 8.090 3.242 -1.545 1.00 0.00 C ATOM 0 HA PRO A 6 7.240 0.986 0.432 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.560 2.919 0.873 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.637 1.191 0.589 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.239 2.866 -1.442 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.291 1.434 -1.789 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.330 4.300 -1.437 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.759 3.093 -2.573 1.00 0.00 H new ATOM 85 N ALA A 7 6.853 3.825 1.929 1.00 0.00 N ATOM 86 CA ALA A 7 6.547 4.480 3.180 1.00 0.00 C ATOM 87 C ALA A 7 5.113 4.194 3.529 1.00 0.00 C ATOM 88 O ALA A 7 4.289 5.100 3.632 1.00 0.00 O ATOM 89 CB ALA A 7 6.739 6.011 3.106 1.00 0.00 C ATOM 0 H ALA A 7 6.746 4.431 1.116 1.00 0.00 H new ATOM 0 HA ALA A 7 7.232 4.095 3.935 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.496 6.455 4.071 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.775 6.236 2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.081 6.424 2.341 1.00 0.00 H new ATOM 95 N CYS A 8 4.788 2.901 3.686 1.00 0.00 N ATOM 96 CA CYS A 8 3.455 2.449 3.974 1.00 0.00 C ATOM 97 C CYS A 8 3.589 1.546 5.155 1.00 0.00 C ATOM 98 O CYS A 8 3.384 1.965 6.290 1.00 0.00 O ATOM 99 CB CYS A 8 2.809 1.677 2.799 1.00 0.00 C ATOM 100 SG CYS A 8 2.368 2.769 1.420 1.00 0.00 S ATOM 0 H CYS A 8 5.468 2.144 3.612 1.00 0.00 H new ATOM 0 HA CYS A 8 2.805 3.304 4.157 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.500 0.911 2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.916 1.162 3.152 1.00 0.00 H new ATOM 105 N GLY A 9 3.942 0.269 4.929 1.00 0.00 N ATOM 106 CA GLY A 9 3.964 -0.713 5.958 1.00 0.00 C ATOM 107 C GLY A 9 4.317 -1.892 5.133 1.00 0.00 C ATOM 108 O GLY A 9 4.557 -1.727 3.935 1.00 0.00 O ATOM 0 H GLY A 9 4.217 -0.085 4.013 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.704 -0.500 6.729 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.002 -0.821 6.460 1.00 0.00 H new ATOM 112 N LYS A 10 4.342 -3.095 5.741 1.00 0.00 N ATOM 113 CA LYS A 10 4.769 -4.319 5.098 1.00 0.00 C ATOM 114 C LYS A 10 3.562 -5.106 4.669 1.00 0.00 C ATOM 115 O LYS A 10 3.609 -6.323 4.515 1.00 0.00 O ATOM 116 CB LYS A 10 5.608 -5.207 6.049 1.00 0.00 C ATOM 117 CG LYS A 10 6.924 -4.546 6.501 1.00 0.00 C ATOM 118 CD LYS A 10 7.674 -5.325 7.600 1.00 0.00 C ATOM 119 CE LYS A 10 8.088 -6.762 7.236 1.00 0.00 C ATOM 120 NZ LYS A 10 8.971 -6.794 6.046 1.00 0.00 N ATOM 0 H LYS A 10 4.057 -3.228 6.711 1.00 0.00 H new ATOM 0 HA LYS A 10 5.384 -4.041 4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.011 -5.450 6.928 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.836 -6.148 5.549 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.579 -4.437 5.637 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.707 -3.542 6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.570 -4.766 7.869 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.043 -5.362 8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.602 -7.218 8.082 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.197 -7.360 7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.229 -7.778 5.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.472 -6.382 5.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.833 -6.244 6.238 1.00 0.00 H new ATOM 134 N TYR A 11 2.449 -4.395 4.440 1.00 0.00 N ATOM 135 CA TYR A 11 1.252 -4.889 3.854 1.00 0.00 C ATOM 136 C TYR A 11 0.950 -3.567 3.282 1.00 0.00 C ATOM 137 O TYR A 11 0.995 -2.580 4.017 1.00 0.00 O ATOM 138 CB TYR A 11 0.106 -5.267 4.825 1.00 0.00 C ATOM 139 CG TYR A 11 0.457 -6.511 5.594 1.00 0.00 C ATOM 140 CD1 TYR A 11 0.154 -7.783 5.077 1.00 0.00 C ATOM 141 CD2 TYR A 11 1.092 -6.420 6.845 1.00 0.00 C ATOM 142 CE1 TYR A 11 0.479 -8.942 5.795 1.00 0.00 C ATOM 143 CE2 TYR A 11 1.427 -7.575 7.561 1.00 0.00 C ATOM 144 CZ TYR A 11 1.117 -8.838 7.040 1.00 0.00 C ATOM 145 OH TYR A 11 1.447 -9.992 7.782 1.00 0.00 O ATOM 0 H TYR A 11 2.384 -3.406 4.682 1.00 0.00 H new ATOM 0 HA TYR A 11 1.346 -5.800 3.263 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.079 -4.445 5.516 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.816 -5.426 4.265 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.334 -7.868 4.117 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.324 -5.449 7.258 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.239 -9.914 5.390 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.925 -7.493 8.516 1.00 0.00 H new ATOM 0 HH TYR A 11 1.885 -9.729 8.618 1.00 0.00 H new ATOM 155 N TYR A 12 0.770 -3.491 1.962 1.00 0.00 N ATOM 156 CA TYR A 12 0.597 -2.250 1.283 1.00 0.00 C ATOM 157 C TYR A 12 0.266 -2.735 -0.089 1.00 0.00 C ATOM 158 O TYR A 12 0.291 -3.947 -0.322 1.00 0.00 O ATOM 159 CB TYR A 12 1.805 -1.260 1.322 1.00 0.00 C ATOM 160 CG TYR A 12 3.053 -1.700 0.598 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.778 -2.845 0.976 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.517 -0.933 -0.481 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.895 -3.258 0.241 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.639 -1.332 -1.210 1.00 0.00 C ATOM 165 CZ TYR A 12 5.304 -2.516 -0.872 1.00 0.00 C ATOM 166 OH TYR A 12 6.290 -3.023 -1.742 1.00 0.00 O ATOM 0 H TYR A 12 0.743 -4.306 1.350 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.158 -1.619 1.752 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.482 -0.309 0.899 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.062 -1.074 2.365 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.469 -3.411 1.842 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.001 -0.024 -0.751 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.438 -4.145 0.532 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.993 -0.728 -2.033 1.00 0.00 H new ATOM 0 HH TYR A 12 5.874 -3.289 -2.588 1.00 0.00 H new ATOM 176 N SER A 13 -0.076 -1.808 -1.006 1.00 0.00 N ATOM 177 CA SER A 13 -0.834 -2.109 -2.196 1.00 0.00 C ATOM 178 C SER A 13 0.032 -2.292 -3.397 1.00 0.00 C ATOM 179 O SER A 13 -0.449 -2.291 -4.527 1.00 0.00 O ATOM 180 CB SER A 13 -1.835 -0.971 -2.527 1.00 0.00 C ATOM 181 OG SER A 13 -2.470 -0.473 -1.349 1.00 0.00 O ATOM 0 H SER A 13 0.178 -0.824 -0.923 1.00 0.00 H new ATOM 0 HA SER A 13 -1.357 -3.040 -1.976 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.310 -0.159 -3.030 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.591 -1.340 -3.221 1.00 0.00 H new ATOM 0 HG SER A 13 -3.295 -0.005 -1.595 1.00 0.00 H new ATOM 187 N CYS A 14 1.332 -2.485 -3.165 1.00 0.00 N ATOM 188 CA CYS A 14 2.222 -2.982 -4.182 1.00 0.00 C ATOM 189 C CYS A 14 3.358 -3.696 -3.428 1.00 0.00 C ATOM 190 O CYS A 14 4.554 -3.502 -3.687 1.00 0.00 O ATOM 191 CB CYS A 14 2.747 -1.903 -5.168 1.00 0.00 C ATOM 192 SG CYS A 14 3.421 -0.401 -4.392 1.00 0.00 S ATOM 0 H CYS A 14 1.782 -2.299 -2.269 1.00 0.00 H new ATOM 0 HA CYS A 14 1.683 -3.660 -4.843 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.523 -2.350 -5.790 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.932 -1.614 -5.832 1.00 0.00 H new