USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 0 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 13 SER OG : rot 88:sc= 1.26 USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= -0.506 (180deg=-0.859) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.890 10.385 0.751 1.00 0.00 N ATOM 47 CA GLU A 7 1.750 8.993 1.295 1.00 0.00 C ATOM 48 C GLU A 7 0.670 8.157 0.510 1.00 0.00 C ATOM 49 O GLU A 7 0.210 7.114 0.980 1.00 0.00 O ATOM 50 CB GLU A 7 1.488 9.158 2.831 1.00 0.00 C ATOM 51 CG GLU A 7 2.337 10.252 3.555 1.00 0.00 C ATOM 52 CD GLU A 7 2.317 10.279 5.073 1.00 0.00 C ATOM 53 OE1 GLU A 7 2.810 9.344 5.738 1.00 0.00 O ATOM 54 OE2 GLU A 7 1.793 11.278 5.607 1.00 0.00 O ATOM 0 HA GLU A 7 2.652 8.397 1.153 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.433 9.389 2.977 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.675 8.200 3.317 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.373 10.136 3.236 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.001 11.226 3.199 1.00 0.00 H new ATOM 55 N PHE A 8 0.217 8.652 -0.668 1.00 0.00 N ATOM 56 CA PHE A 8 -0.561 7.850 -1.673 1.00 0.00 C ATOM 57 C PHE A 8 0.325 6.801 -2.448 1.00 0.00 C ATOM 58 O PHE A 8 -0.184 5.798 -2.952 1.00 0.00 O ATOM 59 CB PHE A 8 -1.282 8.770 -2.713 1.00 0.00 C ATOM 60 CG PHE A 8 -2.581 8.226 -3.343 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.170 7.056 -2.844 1.00 0.00 C ATOM 62 CD2 PHE A 8 -3.144 8.852 -4.458 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.299 6.522 -3.463 1.00 0.00 C ATOM 64 CE2 PHE A 8 -4.273 8.318 -5.074 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.848 7.150 -4.575 1.00 0.00 C ATOM 0 H PHE A 8 0.375 9.617 -0.958 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.302 7.304 -1.089 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.512 9.718 -2.226 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.580 8.988 -3.518 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.748 6.567 -1.978 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.700 9.757 -4.845 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.748 5.618 -3.078 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.702 8.807 -5.936 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.722 6.732 -5.053 1.00 0.00 H new ATOM 66 N GLY A 9 1.637 7.077 -2.597 1.00 0.00 N ATOM 67 CA GLY A 9 2.640 6.060 -3.075 1.00 0.00 C ATOM 68 C GLY A 9 2.995 4.999 -1.953 1.00 0.00 C ATOM 69 O GLY A 9 3.130 3.799 -2.196 1.00 0.00 O ATOM 0 H GLY A 9 2.042 7.991 -2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.243 5.544 -3.949 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.550 6.570 -3.392 1.00 0.00 H new ATOM 70 N VAL A 10 3.078 5.465 -0.688 1.00 0.00 N ATOM 71 CA VAL A 10 2.947 4.628 0.554 1.00 0.00 C ATOM 72 C VAL A 10 1.661 3.711 0.508 1.00 0.00 C ATOM 73 O VAL A 10 1.671 2.585 1.013 1.00 0.00 O ATOM 74 CB VAL A 10 2.985 5.552 1.835 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.299 4.860 3.180 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.088 6.673 1.707 1.00 0.00 C ATOM 0 H VAL A 10 3.241 6.451 -0.483 1.00 0.00 H new ATOM 0 HA VAL A 10 3.798 3.949 0.608 1.00 0.00 H new ATOM 0 HB VAL A 10 1.962 5.927 1.860 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.296 5.601 3.980 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.543 4.102 3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.280 4.388 3.126 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.086 7.290 2.606 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.067 6.208 1.588 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.874 7.296 0.839 1.00 0.00 H new ATOM 77 N VAL A 11 0.578 4.169 -0.152 1.00 0.00 N ATOM 78 CA VAL A 11 -0.743 3.469 -0.229 1.00 0.00 C ATOM 79 C VAL A 11 -0.687 2.266 -1.239 1.00 0.00 C ATOM 80 O VAL A 11 -1.034 1.127 -0.917 1.00 0.00 O ATOM 81 CB VAL A 11 -1.939 4.476 -0.583 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.315 3.761 -0.519 1.00 0.00 C ATOM 83 CG2 VAL A 11 -2.022 5.615 0.462 1.00 0.00 C ATOM 0 H VAL A 11 0.586 5.053 -0.660 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.953 3.066 0.762 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.732 4.853 -1.584 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.105 4.470 -0.764 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.331 2.938 -1.234 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.476 3.371 0.486 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.840 6.287 0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.200 5.190 1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.084 6.171 0.470 1.00 0.00 H new ATOM 84 N LEU A 12 -0.343 2.549 -2.516 1.00 0.00 N ATOM 85 CA LEU A 12 -0.312 1.540 -3.630 1.00 0.00 C ATOM 86 C LEU A 12 0.819 0.464 -3.473 1.00 0.00 C ATOM 87 O LEU A 12 0.771 -0.645 -4.006 1.00 0.00 O ATOM 88 CB LEU A 12 -0.140 2.292 -5.002 1.00 0.00 C ATOM 89 CG LEU A 12 -1.117 3.486 -5.166 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.426 3.876 -6.610 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.509 3.011 -4.551 1.00 0.00 C ATOM 0 H LEU A 12 -0.075 3.486 -2.817 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.258 0.999 -3.594 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.885 2.654 -5.085 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.296 1.587 -5.818 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.646 4.344 -4.686 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.117 4.719 -6.619 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.503 4.158 -7.116 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.879 3.030 -7.126 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.239 3.815 -4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.866 2.135 -5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.374 2.757 -3.500 1.00 0.00 H new ATOM 92 N SER A 13 1.933 0.849 -2.793 1.00 0.00 N ATOM 93 CA SER A 13 2.934 -0.114 -2.229 1.00 0.00 C ATOM 94 C SER A 13 2.442 -0.907 -0.952 1.00 0.00 C ATOM 95 O SER A 13 2.908 -2.014 -0.671 1.00 0.00 O ATOM 96 CB SER A 13 4.264 0.632 -1.931 1.00 0.00 C ATOM 97 OG SER A 13 4.558 1.649 -2.891 1.00 0.00 O ATOM 0 H SER A 13 2.166 1.827 -2.618 1.00 0.00 H new ATOM 0 HA SER A 13 3.085 -0.876 -2.993 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.209 1.081 -0.939 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.082 -0.088 -1.910 1.00 0.00 H new ATOM 0 HG SER A 13 4.141 2.491 -2.613 1.00 0.00 H new ATOM 98 N VAL A 14 1.507 -0.314 -0.186 1.00 0.00 N ATOM 99 CA VAL A 14 0.651 -1.072 0.787 1.00 0.00 C ATOM 100 C VAL A 14 -0.301 -2.073 0.013 1.00 0.00 C ATOM 101 O VAL A 14 -0.572 -3.161 0.523 1.00 0.00 O ATOM 102 CB VAL A 14 -0.155 -0.107 1.729 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.534 -0.686 2.202 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.572 0.286 3.039 1.00 0.00 C ATOM 0 H VAL A 14 1.314 0.687 -0.212 1.00 0.00 H new ATOM 0 HA VAL A 14 1.305 -1.658 1.433 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.278 0.759 1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.030 0.038 2.848 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.161 -0.887 1.334 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.370 -1.612 2.753 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.063 0.953 3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.785 -0.611 3.620 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.506 0.793 2.799 1.00 0.00 H new ATOM 105 N ASP A 15 -0.701 -1.705 -1.216 1.00 0.00 N ATOM 106 CA ASP A 15 -1.546 -2.550 -2.125 1.00 0.00 C ATOM 107 C ASP A 15 -0.744 -3.800 -2.668 1.00 0.00 C ATOM 108 O ASP A 15 -1.283 -4.891 -2.842 1.00 0.00 O ATOM 109 CB ASP A 15 -2.114 -1.625 -3.242 1.00 0.00 C ATOM 110 CG ASP A 15 -3.395 -0.849 -2.899 1.00 0.00 C ATOM 111 OD1 ASP A 15 -4.097 -1.230 -1.932 1.00 0.00 O ATOM 112 OD2 ASP A 15 -3.718 0.118 -3.617 1.00 0.00 O ATOM 0 H ASP A 15 -0.452 -0.805 -1.626 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.385 -2.986 -1.583 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.342 -0.906 -3.516 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.309 -2.235 -4.124 1.00 0.00 H new ATOM 113 N ALA A 16 0.577 -3.614 -2.918 1.00 0.00 N ATOM 114 CA ALA A 16 1.600 -4.710 -2.943 1.00 0.00 C ATOM 115 C ALA A 16 1.611 -5.612 -1.641 1.00 0.00 C ATOM 116 O ALA A 16 2.034 -6.768 -1.675 1.00 0.00 O ATOM 117 CB ALA A 16 2.985 -4.066 -3.195 1.00 0.00 C ATOM 0 H ALA A 16 0.973 -2.694 -3.110 1.00 0.00 H new ATOM 0 HA ALA A 16 1.339 -5.397 -3.748 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.749 -4.843 -3.218 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.974 -3.540 -4.150 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.209 -3.360 -2.395 1.00 0.00 H new ATOM 118 N LEU A 17 1.217 -5.006 -0.504 1.00 0.00 N ATOM 119 CA LEU A 17 0.820 -5.751 0.739 1.00 0.00 C ATOM 120 C LEU A 17 -0.688 -6.171 0.846 1.00 0.00 C ATOM 121 O LEU A 17 -1.073 -6.919 1.752 1.00 0.00 O ATOM 122 CB LEU A 17 1.229 -4.868 1.977 1.00 0.00 C ATOM 123 CG LEU A 17 2.741 -4.483 1.943 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.060 -3.347 2.913 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.635 -5.713 2.328 1.00 0.00 C ATOM 0 H LEU A 17 1.160 -3.992 -0.406 1.00 0.00 H new ATOM 0 HA LEU A 17 1.348 -6.704 0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.624 -3.962 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.013 -5.411 2.897 1.00 0.00 H new ATOM 0 HG LEU A 17 2.956 -4.159 0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.122 -3.110 2.858 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.477 -2.466 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.808 -3.654 3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.685 -5.423 2.298 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.380 -6.048 3.333 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.462 -6.524 1.620 1.00 0.00 H new ATOM 126 N LYS A 18 -1.556 -5.761 -0.101 1.00 0.00 N ATOM 127 CA LYS A 18 -2.822 -6.502 -0.444 1.00 0.00 C ATOM 128 C LYS A 18 -2.510 -7.814 -1.281 1.00 0.00 C ATOM 129 O LYS A 18 -3.266 -8.782 -1.341 1.00 0.00 O ATOM 130 CB LYS A 18 -3.820 -5.518 -1.136 1.00 0.00 C ATOM 131 CG LYS A 18 -4.320 -4.424 -0.114 1.00 0.00 C ATOM 132 CD LYS A 18 -3.157 -3.655 0.527 1.00 0.00 C ATOM 133 CE LYS A 18 -3.497 -2.920 1.833 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.956 -3.040 2.102 1.00 0.00 N ATOM 0 H LYS A 18 -1.416 -4.916 -0.655 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.309 -6.862 0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.334 -5.036 -1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.672 -6.072 -1.529 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.978 -3.723 -0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.911 -4.902 0.667 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.345 -4.355 0.724 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.783 -2.927 -0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.927 -3.343 2.660 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.215 -1.870 1.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.212 -2.433 2.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.490 -2.742 1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.187 -4.029 2.326 1.00 0.00 H new ATOM 135 N LEU A 19 -1.301 -7.857 -1.888 1.00 0.00 N ATOM 136 CA LEU A 19 -0.490 -9.048 -2.295 1.00 0.00 C ATOM 137 C LEU A 19 0.234 -9.750 -1.085 1.00 0.00 C ATOM 138 O LEU A 19 0.314 -10.976 -0.990 1.00 0.00 O ATOM 139 CB LEU A 19 0.545 -8.576 -3.386 1.00 0.00 C ATOM 140 CG LEU A 19 -0.167 -7.887 -4.614 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.781 -7.134 -5.550 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.906 -8.982 -5.410 1.00 0.00 C ATOM 0 H LEU A 19 -0.820 -6.991 -2.130 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.160 -9.806 -2.701 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.252 -7.878 -2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.121 -9.433 -3.735 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.846 -7.135 -4.213 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.210 -6.691 -6.366 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.291 -6.347 -4.995 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.517 -7.827 -5.957 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.408 -8.533 -6.267 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.189 -9.725 -5.759 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.644 -9.463 -4.768 1.00 0.00 H new ATOM 143 N SER A 20 0.719 -8.932 -0.123 1.00 0.00 N ATOM 144 CA SER A 20 1.049 -9.393 1.273 1.00 0.00 C ATOM 145 C SER A 20 -0.031 -10.454 1.756 1.00 0.00 C ATOM 146 O SER A 20 0.220 -11.458 2.421 1.00 0.00 O ATOM 147 CB SER A 20 1.116 -8.235 2.313 1.00 0.00 C ATOM 148 OG SER A 20 2.061 -8.454 3.358 1.00 0.00 O ATOM 0 H SER A 20 0.896 -7.939 -0.276 1.00 0.00 H new ATOM 0 HA SER A 20 2.043 -9.836 1.221 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.368 -7.309 1.796 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.128 -8.096 2.752 1.00 0.00 H new ATOM 0 HG SER A 20 2.052 -7.690 3.972 1.00 0.00 H new ATOM 149 N ARG A 21 -1.314 -10.143 1.434 1.00 0.00 N ATOM 150 CA ARG A 21 -2.559 -10.863 1.865 1.00 0.00 C ATOM 151 C ARG A 21 -2.866 -12.127 0.970 1.00 0.00 C ATOM 152 O ARG A 21 -3.021 -13.254 1.443 1.00 0.00 O ATOM 153 CB ARG A 21 -3.736 -9.839 1.803 1.00 0.00 C ATOM 154 CG ARG A 21 -3.276 -8.395 2.222 1.00 0.00 C ATOM 155 CD ARG A 21 -3.956 -7.922 3.512 1.00 0.00 C ATOM 156 NE ARG A 21 -5.158 -7.121 3.140 1.00 0.00 N ATOM 157 CZ ARG A 21 -6.409 -7.568 3.114 1.00 0.00 C ATOM 158 NH1 ARG A 21 -6.746 -8.791 3.411 1.00 0.00 N ATOM 159 NH2 ARG A 21 -7.345 -6.740 2.774 1.00 0.00 N ATOM 0 H ARG A 21 -1.527 -9.344 0.837 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.424 -11.243 2.878 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.142 -9.812 0.792 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.540 -10.169 2.460 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.195 -8.385 2.359 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.502 -7.696 1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.244 -8.776 4.125 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.268 -7.321 4.106 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.007 -6.146 2.883 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.031 -9.466 3.682 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.725 -9.074 3.372 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.111 -5.776 2.536 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.316 -7.052 2.744 1.00 0.00 H new