USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 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+ 155:sc= -0.078 (180deg=-0.379) 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 -7.199 6.349 7.010 1.00 0.00 N ATOM 36 CA LYS A 3 -5.794 5.959 7.049 1.00 0.00 C ATOM 37 C LYS A 3 -5.601 4.528 6.571 1.00 0.00 C ATOM 38 O LYS A 3 -4.502 3.982 6.671 1.00 0.00 O ATOM 39 CB LYS A 3 -5.231 6.123 8.462 1.00 0.00 C ATOM 40 CG LYS A 3 -3.726 6.336 8.497 1.00 0.00 C ATOM 41 CD LYS A 3 -3.292 7.025 9.780 1.00 0.00 C ATOM 42 CE LYS A 3 -2.132 7.976 9.536 1.00 0.00 C ATOM 43 NZ LYS A 3 -2.536 9.144 8.705 1.00 0.00 N ATOM 0 HA LYS A 3 -5.250 6.617 6.372 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.721 6.970 8.943 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.478 5.237 9.047 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.219 5.375 8.409 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.422 6.936 7.639 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.133 7.576 10.201 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.001 6.276 10.516 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.744 8.328 10.492 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.322 7.441 9.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.902 9.945 8.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.475 8.891 7.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.514 9.413 8.936 1.00 0.00 H new ATOM 57 N VAL A 4 -6.648 3.932 5.996 1.00 0.00 N ATOM 58 CA VAL A 4 -6.526 2.584 5.454 1.00 0.00 C ATOM 59 C VAL A 4 -5.391 2.572 4.439 1.00 0.00 C ATOM 60 O VAL A 4 -4.831 1.528 4.107 1.00 0.00 O ATOM 61 CB VAL A 4 -7.828 2.111 4.779 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.747 0.632 4.437 1.00 0.00 C ATOM 63 CG2 VAL A 4 -9.026 2.394 5.674 1.00 0.00 C ATOM 0 H VAL A 4 -7.571 4.354 5.896 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.320 1.899 6.277 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.957 2.667 3.851 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.676 0.317 3.961 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.914 0.461 3.755 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.593 0.056 5.349 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.937 2.053 5.181 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.906 1.866 6.620 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.094 3.465 5.862 1.00 0.00 H new ATOM 73 N PHE A 5 -5.048 3.777 3.987 1.00 0.00 N ATOM 74 CA PHE A 5 -3.969 4.003 3.045 1.00 0.00 C ATOM 75 C PHE A 5 -2.753 3.163 3.397 1.00 0.00 C ATOM 76 O PHE A 5 -1.995 2.742 2.526 1.00 0.00 O ATOM 77 CB PHE A 5 -3.602 5.486 3.072 1.00 0.00 C ATOM 78 CG PHE A 5 -2.821 5.940 1.872 1.00 0.00 C ATOM 79 CD1 PHE A 5 -1.486 5.598 1.728 1.00 0.00 C ATOM 80 CD2 PHE A 5 -3.421 6.710 0.889 1.00 0.00 C ATOM 81 CE1 PHE A 5 -0.764 6.015 0.626 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.705 7.130 -0.216 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.375 6.782 -0.348 1.00 0.00 C ATOM 0 H PHE A 5 -5.523 4.633 4.273 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.298 3.712 2.047 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.516 6.076 3.143 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.020 5.690 3.971 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.004 4.998 2.486 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.461 6.985 0.987 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.276 5.742 0.526 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.185 7.730 -0.975 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.813 7.109 -1.211 1.00 0.00 H new ATOM 93 N LYS A 6 -2.586 2.923 4.686 1.00 0.00 N ATOM 94 CA LYS A 6 -1.473 2.127 5.181 1.00 0.00 C ATOM 95 C LYS A 6 -1.527 0.726 4.591 1.00 0.00 C ATOM 96 O LYS A 6 -0.519 0.203 4.116 1.00 0.00 O ATOM 97 CB LYS A 6 -1.499 2.058 6.709 1.00 0.00 C ATOM 98 CG LYS A 6 -0.214 1.519 7.316 1.00 0.00 C ATOM 99 CD LYS A 6 0.816 2.620 7.509 1.00 0.00 C ATOM 100 CE LYS A 6 1.705 2.777 6.285 1.00 0.00 C ATOM 101 NZ LYS A 6 3.143 2.566 6.611 1.00 0.00 N ATOM 0 H LYS A 6 -3.211 3.270 5.414 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.543 2.604 4.873 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.688 3.055 7.106 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.331 1.427 7.022 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.432 1.051 8.276 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.198 0.744 6.670 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.308 3.562 7.713 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.432 2.394 8.380 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.398 2.064 5.520 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.571 3.774 5.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.715 2.682 5.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.443 3.262 7.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.276 1.606 6.988 1.00 0.00 H new ATOM 115 N ARG A 7 -2.715 0.128 4.605 1.00 0.00 N ATOM 116 CA ARG A 7 -2.891 -1.204 4.048 1.00 0.00 C ATOM 117 C ARG A 7 -2.584 -1.181 2.559 1.00 0.00 C ATOM 118 O ARG A 7 -1.885 -2.053 2.043 1.00 0.00 O ATOM 119 CB ARG A 7 -4.314 -1.707 4.284 1.00 0.00 C ATOM 120 CG ARG A 7 -4.496 -2.418 5.615 1.00 0.00 C ATOM 121 CD ARG A 7 -5.966 -2.545 5.983 1.00 0.00 C ATOM 122 NE ARG A 7 -6.155 -2.770 7.414 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.003 -3.953 8.005 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.659 -5.020 7.293 1.00 0.00 N ATOM 125 NH2 ARG A 7 -6.196 -4.071 9.312 1.00 0.00 N ATOM 0 H ARG A 7 -3.562 0.543 4.993 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.202 -1.885 4.548 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.001 -0.862 4.236 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.588 -2.387 3.478 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.046 -3.409 5.564 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.970 -1.869 6.397 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.494 -1.639 5.686 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.409 -3.370 5.425 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.419 -1.974 7.994 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.510 -4.936 6.288 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.544 -5.924 7.752 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.461 -3.255 9.864 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.080 -4.977 9.765 1.00 0.00 H new ATOM 139 N LEU A 8 -3.093 -0.160 1.877 1.00 0.00 N ATOM 140 CA LEU A 8 -2.850 -0.007 0.453 1.00 0.00 C ATOM 141 C LEU A 8 -1.368 0.238 0.218 1.00 0.00 C ATOM 142 O LEU A 8 -0.778 -0.301 -0.719 1.00 0.00 O ATOM 143 CB LEU A 8 -3.680 1.148 -0.116 1.00 0.00 C ATOM 144 CG LEU A 8 -4.727 0.742 -1.155 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.038 0.378 -0.476 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.939 1.863 -2.161 1.00 0.00 C ATOM 0 H LEU A 8 -3.674 0.570 2.289 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.150 -0.921 -0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.184 1.653 0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.004 1.873 -0.568 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.362 -0.135 -1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.771 0.092 -1.230 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.875 -0.456 0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.409 1.237 0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.687 1.558 -2.893 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.283 2.758 -1.642 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.999 2.078 -2.670 1.00 0.00 H new ATOM 158 N GLU A 9 -0.765 1.040 1.093 1.00 0.00 N ATOM 159 CA GLU A 9 0.655 1.334 0.994 1.00 0.00 C ATOM 160 C GLU A 9 1.466 0.055 1.168 1.00 0.00 C ATOM 161 O GLU A 9 2.567 -0.072 0.632 1.00 0.00 O ATOM 162 CB GLU A 9 1.063 2.368 2.046 1.00 0.00 C ATOM 163 CG GLU A 9 1.407 3.728 1.461 1.00 0.00 C ATOM 164 CD GLU A 9 2.900 3.924 1.280 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.655 3.647 2.236 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.313 4.356 0.184 1.00 0.00 O ATOM 0 H GLU A 9 -1.239 1.494 1.874 1.00 0.00 H new ATOM 0 HA GLU A 9 0.857 1.749 0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.250 2.485 2.763 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.924 1.991 2.599 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.910 3.841 0.498 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.018 4.509 2.114 1.00 0.00 H new ATOM 173 N LYS A 10 0.907 -0.899 1.912 1.00 0.00 N ATOM 174 CA LYS A 10 1.576 -2.172 2.142 1.00 0.00 C ATOM 175 C LYS A 10 1.629 -2.979 0.850 1.00 0.00 C ATOM 176 O LYS A 10 2.671 -3.526 0.488 1.00 0.00 O ATOM 177 CB LYS A 10 0.851 -2.966 3.231 1.00 0.00 C ATOM 178 CG LYS A 10 1.778 -3.511 4.306 1.00 0.00 C ATOM 179 CD LYS A 10 1.020 -3.839 5.582 1.00 0.00 C ATOM 180 CE LYS A 10 1.812 -3.442 6.818 1.00 0.00 C ATOM 181 NZ LYS A 10 2.500 -4.609 7.436 1.00 0.00 N ATOM 0 H LYS A 10 -0.004 -0.812 2.363 1.00 0.00 H new ATOM 0 HA LYS A 10 2.595 -1.974 2.475 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.103 -2.326 3.699 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.317 -3.796 2.769 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.277 -4.407 3.937 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.556 -2.779 4.522 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.061 -3.320 5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.804 -4.907 5.614 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.550 -2.686 6.549 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.142 -2.987 7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.028 -4.296 8.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.794 -5.320 7.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.159 -5.028 6.749 1.00 0.00 H new ATOM 195 N SER A 11 0.497 -3.041 0.155 1.00 0.00 N ATOM 196 CA SER A 11 0.412 -3.773 -1.103 1.00 0.00 C ATOM 197 C SER A 11 1.194 -3.057 -2.199 1.00 0.00 C ATOM 198 O SER A 11 1.727 -3.690 -3.110 1.00 0.00 O ATOM 199 CB SER A 11 -1.050 -3.936 -1.524 1.00 0.00 C ATOM 200 OG SER A 11 -1.788 -4.645 -0.545 1.00 0.00 O ATOM 0 H SER A 11 -0.373 -2.593 0.442 1.00 0.00 H new ATOM 0 HA SER A 11 0.850 -4.760 -0.954 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.498 -2.955 -1.681 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.101 -4.465 -2.476 1.00 0.00 H new ATOM 0 HG SER A 11 -2.719 -4.734 -0.838 1.00 0.00 H new