USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -6.889 7.029 5.950 1.00 0.00 N ATOM 36 CA LYS A 3 -5.480 6.708 5.749 1.00 0.00 C ATOM 37 C LYS A 3 -5.253 5.205 5.732 1.00 0.00 C ATOM 38 O LYS A 3 -4.115 4.745 5.827 1.00 0.00 O ATOM 39 CB LYS A 3 -4.621 7.360 6.834 1.00 0.00 C ATOM 40 CG LYS A 3 -3.356 8.011 6.298 1.00 0.00 C ATOM 41 CD LYS A 3 -3.181 9.423 6.835 1.00 0.00 C ATOM 42 CE LYS A 3 -2.670 10.368 5.759 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.182 10.419 5.725 1.00 0.00 N ATOM 0 HA LYS A 3 -5.184 7.106 4.778 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.215 8.112 7.353 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.347 6.605 7.571 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.491 7.407 6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.393 8.038 5.209 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.133 9.788 7.219 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.483 9.411 7.672 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.044 10.047 4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.063 11.369 5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.874 11.074 4.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.825 10.749 6.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.806 9.469 5.529 1.00 0.00 H new ATOM 57 N VAL A 4 -6.326 4.433 5.551 1.00 0.00 N ATOM 58 CA VAL A 4 -6.191 2.984 5.457 1.00 0.00 C ATOM 59 C VAL A 4 -5.214 2.665 4.334 1.00 0.00 C ATOM 60 O VAL A 4 -4.623 1.587 4.277 1.00 0.00 O ATOM 61 CB VAL A 4 -7.541 2.293 5.183 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.407 0.784 5.320 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.617 2.828 6.119 1.00 0.00 C ATOM 0 H VAL A 4 -7.281 4.782 5.468 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.824 2.607 6.412 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.840 2.516 4.159 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.370 0.314 5.123 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.671 0.418 4.604 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.083 0.538 6.331 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.563 2.328 5.910 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.327 2.639 7.153 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.732 3.901 5.965 1.00 0.00 H new ATOM 73 N PHE A 5 -5.038 3.657 3.464 1.00 0.00 N ATOM 74 CA PHE A 5 -4.124 3.584 2.341 1.00 0.00 C ATOM 75 C PHE A 5 -2.810 2.941 2.749 1.00 0.00 C ATOM 76 O PHE A 5 -2.157 2.267 1.956 1.00 0.00 O ATOM 77 CB PHE A 5 -3.871 5.000 1.825 1.00 0.00 C ATOM 78 CG PHE A 5 -3.276 5.045 0.447 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.922 4.443 -0.621 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.071 5.690 0.219 1.00 0.00 C ATOM 81 CE1 PHE A 5 -3.377 4.483 -1.890 1.00 0.00 C ATOM 82 CE2 PHE A 5 -1.521 5.733 -1.048 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.175 5.129 -2.104 1.00 0.00 C ATOM 0 H PHE A 5 -5.537 4.545 3.526 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.568 2.970 1.558 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.812 5.549 1.822 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.203 5.515 2.516 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.862 3.937 -0.460 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.556 6.165 1.041 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.890 4.010 -2.714 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.581 6.238 -1.212 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.747 5.162 -3.095 1.00 0.00 H new ATOM 93 N LYS A 6 -2.442 3.157 3.999 1.00 0.00 N ATOM 94 CA LYS A 6 -1.212 2.601 4.544 1.00 0.00 C ATOM 95 C LYS A 6 -1.237 1.083 4.449 1.00 0.00 C ATOM 96 O LYS A 6 -0.276 0.465 3.992 1.00 0.00 O ATOM 97 CB LYS A 6 -1.022 3.035 5.999 1.00 0.00 C ATOM 98 CG LYS A 6 0.352 2.701 6.558 1.00 0.00 C ATOM 99 CD LYS A 6 0.412 2.922 8.062 1.00 0.00 C ATOM 100 CE LYS A 6 0.510 1.606 8.818 1.00 0.00 C ATOM 101 NZ LYS A 6 -0.776 0.855 8.795 1.00 0.00 N ATOM 0 H LYS A 6 -2.980 3.717 4.661 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.373 2.979 3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.184 4.110 6.073 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.782 2.555 6.615 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.595 1.663 6.332 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.105 3.319 6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.272 3.546 8.305 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.477 3.463 8.386 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.297 0.993 8.378 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.798 1.801 9.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.667 -0.036 9.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.522 1.430 9.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.038 0.646 7.811 1.00 0.00 H new ATOM 115 N ARG A 7 -2.351 0.487 4.864 1.00 0.00 N ATOM 116 CA ARG A 7 -2.496 -0.960 4.798 1.00 0.00 C ATOM 117 C ARG A 7 -2.426 -1.413 3.349 1.00 0.00 C ATOM 118 O ARG A 7 -1.769 -2.402 3.024 1.00 0.00 O ATOM 119 CB ARG A 7 -3.817 -1.403 5.424 1.00 0.00 C ATOM 120 CG ARG A 7 -3.777 -1.483 6.941 1.00 0.00 C ATOM 121 CD ARG A 7 -5.114 -1.929 7.511 1.00 0.00 C ATOM 122 NE ARG A 7 -5.126 -3.355 7.830 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.370 -3.909 8.776 1.00 0.00 C ATOM 124 NH1 ARG A 7 -3.541 -3.162 9.495 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.444 -5.213 9.004 1.00 0.00 N ATOM 0 H ARG A 7 -3.158 0.980 5.246 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.683 -1.419 5.361 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.601 -0.707 5.126 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.089 -2.380 5.024 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.998 -2.180 7.249 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.512 -0.508 7.351 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.334 -1.355 8.411 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.905 -1.712 6.793 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.750 -3.961 7.297 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.481 -2.158 9.324 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.964 -3.592 10.218 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.080 -5.791 8.455 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.865 -5.638 9.728 1.00 0.00 H new ATOM 139 N LEU A 8 -3.090 -0.662 2.475 1.00 0.00 N ATOM 140 CA LEU A 8 -3.082 -0.969 1.055 1.00 0.00 C ATOM 141 C LEU A 8 -1.670 -0.817 0.514 1.00 0.00 C ATOM 142 O LEU A 8 -1.202 -1.638 -0.274 1.00 0.00 O ATOM 143 CB LEU A 8 -4.040 -0.047 0.298 1.00 0.00 C ATOM 144 CG LEU A 8 -5.514 -0.187 0.682 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.305 1.024 0.212 1.00 0.00 C ATOM 146 CD2 LEU A 8 -6.097 -1.465 0.098 1.00 0.00 C ATOM 0 H LEU A 8 -3.638 0.160 2.728 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.416 -1.997 0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.734 0.986 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.939 -0.241 -0.770 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.583 -0.242 1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.351 0.907 0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.903 1.924 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.229 1.110 -0.872 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.146 -1.549 0.381 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.015 -1.439 -0.989 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.548 -2.324 0.483 1.00 0.00 H new ATOM 158 N GLU A 9 -0.987 0.234 0.962 1.00 0.00 N ATOM 159 CA GLU A 9 0.382 0.482 0.539 1.00 0.00 C ATOM 160 C GLU A 9 1.282 -0.671 0.969 1.00 0.00 C ATOM 161 O GLU A 9 2.288 -0.960 0.322 1.00 0.00 O ATOM 162 CB GLU A 9 0.895 1.797 1.127 1.00 0.00 C ATOM 163 CG GLU A 9 1.930 2.490 0.256 1.00 0.00 C ATOM 164 CD GLU A 9 3.333 2.386 0.821 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.970 1.328 0.637 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.794 3.363 1.449 1.00 0.00 O ATOM 0 H GLU A 9 -1.360 0.923 1.615 1.00 0.00 H new ATOM 0 HA GLU A 9 0.400 0.558 -0.548 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.052 2.470 1.280 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.329 1.602 2.108 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.911 2.052 -0.742 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.663 3.541 0.148 1.00 0.00 H new ATOM 173 N LYS A 10 0.905 -1.337 2.060 1.00 0.00 N ATOM 174 CA LYS A 10 1.675 -2.467 2.562 1.00 0.00 C ATOM 175 C LYS A 10 1.544 -3.654 1.615 1.00 0.00 C ATOM 176 O LYS A 10 2.532 -4.307 1.279 1.00 0.00 O ATOM 177 CB LYS A 10 1.203 -2.855 3.965 1.00 0.00 C ATOM 178 CG LYS A 10 2.065 -2.282 5.077 1.00 0.00 C ATOM 179 CD LYS A 10 3.072 -3.301 5.584 1.00 0.00 C ATOM 180 CE LYS A 10 3.904 -2.742 6.727 1.00 0.00 C ATOM 181 NZ LYS A 10 5.240 -2.274 6.265 1.00 0.00 N ATOM 0 H LYS A 10 0.075 -1.113 2.609 1.00 0.00 H new ATOM 0 HA LYS A 10 2.724 -2.175 2.618 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.176 -2.515 4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.193 -3.942 4.048 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.591 -1.400 4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.429 -1.957 5.900 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.548 -4.196 5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.729 -3.602 4.768 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.370 -1.914 7.193 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.032 -3.509 7.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.776 -1.900 7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.760 -3.070 5.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.119 -1.524 5.554 1.00 0.00 H new ATOM 195 N SER A 11 0.315 -3.921 1.183 1.00 0.00 N ATOM 196 CA SER A 11 0.049 -5.023 0.267 1.00 0.00 C ATOM 197 C SER A 11 0.607 -4.719 -1.120 1.00 0.00 C ATOM 198 O SER A 11 0.955 -5.630 -1.872 1.00 0.00 O ATOM 199 CB SER A 11 -1.455 -5.287 0.177 1.00 0.00 C ATOM 200 OG SER A 11 -1.721 -6.668 0.003 1.00 0.00 O ATOM 0 H SER A 11 -0.512 -3.389 1.453 1.00 0.00 H new ATOM 0 HA SER A 11 0.544 -5.914 0.653 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.945 -4.930 1.083 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.877 -4.724 -0.656 1.00 0.00 H new ATOM 0 HG SER A 11 -2.689 -6.811 -0.050 1.00 0.00 H new