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 92:sc= 1.31 USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= -0.616 (180deg=-0.736) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.933 10.554 0.552 1.00 0.00 N ATOM 47 CA GLU A 7 1.683 9.269 1.291 1.00 0.00 C ATOM 48 C GLU A 7 0.652 8.344 0.539 1.00 0.00 C ATOM 49 O GLU A 7 0.218 7.312 1.056 1.00 0.00 O ATOM 50 CB GLU A 7 1.287 9.708 2.746 1.00 0.00 C ATOM 51 CG GLU A 7 2.293 10.707 3.420 1.00 0.00 C ATOM 52 CD GLU A 7 2.462 10.656 4.926 1.00 0.00 C ATOM 53 OE1 GLU A 7 2.739 9.585 5.506 1.00 0.00 O ATOM 54 OE2 GLU A 7 2.311 11.731 5.545 1.00 0.00 O ATOM 0 HA GLU A 7 2.558 8.621 1.341 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.300 10.170 2.717 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.204 8.819 3.371 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.273 10.545 2.971 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.984 11.718 3.155 1.00 0.00 H new ATOM 55 N PHE A 8 0.202 8.750 -0.674 1.00 0.00 N ATOM 56 CA PHE A 8 -0.597 7.904 -1.623 1.00 0.00 C ATOM 57 C PHE A 8 0.262 6.796 -2.341 1.00 0.00 C ATOM 58 O PHE A 8 -0.268 5.776 -2.785 1.00 0.00 O ATOM 59 CB PHE A 8 -1.303 8.788 -2.704 1.00 0.00 C ATOM 60 CG PHE A 8 -2.663 8.293 -3.239 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.630 7.785 -2.363 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.914 8.283 -4.615 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.825 7.269 -2.863 1.00 0.00 C ATOM 64 CE2 PHE A 8 -4.108 7.767 -5.112 1.00 0.00 C ATOM 65 CZ PHE A 8 -5.064 7.259 -4.232 1.00 0.00 C ATOM 0 H PHE A 8 0.382 9.687 -1.035 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.343 7.398 -1.010 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.447 9.784 -2.285 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.625 8.893 -3.551 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.450 7.793 -1.298 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.176 8.679 -5.297 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.567 6.876 -2.184 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.294 7.760 -6.176 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.991 6.858 -4.615 1.00 0.00 H new ATOM 66 N GLY A 9 1.577 7.036 -2.520 1.00 0.00 N ATOM 67 CA GLY A 9 2.547 5.994 -3.012 1.00 0.00 C ATOM 68 C GLY A 9 2.956 4.973 -1.874 1.00 0.00 C ATOM 69 O GLY A 9 3.123 3.771 -2.091 1.00 0.00 O ATOM 0 H GLY A 9 2.009 7.941 -2.335 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.101 5.449 -3.844 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.441 6.485 -3.396 1.00 0.00 H new ATOM 70 N VAL A 10 3.052 5.470 -0.622 1.00 0.00 N ATOM 71 CA VAL A 10 2.930 4.665 0.640 1.00 0.00 C ATOM 72 C VAL A 10 1.673 3.708 0.581 1.00 0.00 C ATOM 73 O VAL A 10 1.685 2.608 1.141 1.00 0.00 O ATOM 74 CB VAL A 10 2.911 5.628 1.894 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.280 4.997 3.255 1.00 0.00 C ATOM 76 CG2 VAL A 10 3.920 6.822 1.726 1.00 0.00 C ATOM 0 H VAL A 10 3.220 6.460 -0.443 1.00 0.00 H new ATOM 0 HA VAL A 10 3.801 4.017 0.741 1.00 0.00 H new ATOM 0 HB VAL A 10 1.864 5.931 1.916 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.230 5.758 4.034 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.579 4.195 3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.291 4.593 3.206 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.878 7.461 2.608 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.931 6.431 1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.652 7.403 0.844 1.00 0.00 H new ATOM 77 N VAL A 11 0.569 4.159 -0.047 1.00 0.00 N ATOM 78 CA VAL A 11 -0.757 3.462 -0.076 1.00 0.00 C ATOM 79 C VAL A 11 -0.739 2.260 -1.086 1.00 0.00 C ATOM 80 O VAL A 11 -1.118 1.130 -0.771 1.00 0.00 O ATOM 81 CB VAL A 11 -1.953 4.482 -0.386 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.337 3.799 -0.240 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.957 5.640 0.643 1.00 0.00 C ATOM 0 H VAL A 11 0.562 5.038 -0.564 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.939 3.053 0.918 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.794 4.835 -1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.124 4.521 -0.458 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.407 2.965 -0.938 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.455 3.430 0.779 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.776 6.324 0.418 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.088 5.235 1.646 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.010 6.177 0.590 1.00 0.00 H new ATOM 84 N LEU A 12 -0.387 2.537 -2.364 1.00 0.00 N ATOM 85 CA LEU A 12 -0.376 1.529 -3.478 1.00 0.00 C ATOM 86 C LEU A 12 0.766 0.462 -3.339 1.00 0.00 C ATOM 87 O LEU A 12 0.722 -0.652 -3.862 1.00 0.00 O ATOM 88 CB LEU A 12 -0.235 2.277 -4.856 1.00 0.00 C ATOM 89 CG LEU A 12 -1.234 3.457 -5.003 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.485 3.789 -6.469 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.651 3.041 -4.411 1.00 0.00 C ATOM 0 H LEU A 12 -0.099 3.468 -2.664 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.320 0.986 -3.425 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.783 2.653 -4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.395 1.568 -5.668 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.798 4.307 -4.479 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.188 4.619 -6.539 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.545 4.069 -6.945 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.901 2.917 -6.973 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.348 3.872 -4.517 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.033 2.176 -4.954 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.545 2.789 -3.356 1.00 0.00 H new ATOM 92 N SER A 13 1.890 0.864 -2.682 1.00 0.00 N ATOM 93 CA SER A 13 2.915 -0.086 -2.138 1.00 0.00 C ATOM 94 C SER A 13 2.452 -0.887 -0.855 1.00 0.00 C ATOM 95 O SER A 13 2.923 -1.997 -0.594 1.00 0.00 O ATOM 96 CB SER A 13 4.240 0.676 -1.863 1.00 0.00 C ATOM 97 OG SER A 13 4.540 1.643 -2.871 1.00 0.00 O ATOM 0 H SER A 13 2.114 1.845 -2.513 1.00 0.00 H new ATOM 0 HA SER A 13 3.066 -0.845 -2.906 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.174 1.174 -0.896 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.059 -0.040 -1.797 1.00 0.00 H new ATOM 0 HG SER A 13 4.166 2.511 -2.613 1.00 0.00 H new ATOM 98 N VAL A 14 1.504 -0.317 -0.088 1.00 0.00 N ATOM 99 CA VAL A 14 0.665 -1.090 0.888 1.00 0.00 C ATOM 100 C VAL A 14 -0.281 -2.100 0.118 1.00 0.00 C ATOM 101 O VAL A 14 -0.521 -3.202 0.612 1.00 0.00 O ATOM 102 CB VAL A 14 -0.146 -0.140 1.840 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.511 -0.745 2.330 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.588 0.261 3.144 1.00 0.00 C ATOM 0 H VAL A 14 1.288 0.680 -0.115 1.00 0.00 H new ATOM 0 HA VAL A 14 1.332 -1.670 1.526 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.290 0.725 1.192 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.012 -0.030 2.983 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.145 -0.957 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.324 -1.668 2.879 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.052 0.917 3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.821 -0.634 3.721 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.512 0.783 2.896 1.00 0.00 H new ATOM 105 N ASP A 15 -0.719 -1.720 -1.095 1.00 0.00 N ATOM 106 CA ASP A 15 -1.552 -2.575 -2.005 1.00 0.00 C ATOM 107 C ASP A 15 -0.721 -3.798 -2.571 1.00 0.00 C ATOM 108 O ASP A 15 -1.254 -4.874 -2.831 1.00 0.00 O ATOM 109 CB ASP A 15 -2.149 -1.655 -3.110 1.00 0.00 C ATOM 110 CG ASP A 15 -3.441 -0.908 -2.755 1.00 0.00 C ATOM 111 OD1 ASP A 15 -4.535 -1.458 -2.996 1.00 0.00 O ATOM 112 OD2 ASP A 15 -3.364 0.244 -2.265 1.00 0.00 O ATOM 0 H ASP A 15 -0.510 -0.803 -1.490 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.376 -3.034 -1.459 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.394 -0.919 -3.385 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.339 -2.263 -3.994 1.00 0.00 H new ATOM 113 N ALA A 16 0.605 -3.582 -2.773 1.00 0.00 N ATOM 114 CA ALA A 16 1.626 -4.678 -2.838 1.00 0.00 C ATOM 115 C ALA A 16 1.641 -5.623 -1.567 1.00 0.00 C ATOM 116 O ALA A 16 2.066 -6.776 -1.638 1.00 0.00 O ATOM 117 CB ALA A 16 3.009 -4.023 -3.072 1.00 0.00 C ATOM 0 H ALA A 16 1.002 -2.650 -2.896 1.00 0.00 H new ATOM 0 HA ALA A 16 1.363 -5.340 -3.663 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.774 -4.797 -3.124 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.994 -3.465 -4.008 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.234 -3.345 -2.249 1.00 0.00 H new ATOM 118 N LEU A 17 1.242 -5.057 -0.410 1.00 0.00 N ATOM 119 CA LEU A 17 0.839 -5.850 0.802 1.00 0.00 C ATOM 120 C LEU A 17 -0.673 -6.260 0.894 1.00 0.00 C ATOM 121 O LEU A 17 -1.062 -7.034 1.776 1.00 0.00 O ATOM 122 CB LEU A 17 1.253 -5.025 2.076 1.00 0.00 C ATOM 123 CG LEU A 17 2.764 -4.637 2.053 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.087 -3.555 3.080 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.663 -5.885 2.364 1.00 0.00 C ATOM 0 H LEU A 17 1.185 -4.048 -0.275 1.00 0.00 H new ATOM 0 HA LEU A 17 1.361 -6.804 0.727 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.647 -4.121 2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.042 -5.610 2.971 1.00 0.00 H new ATOM 0 HG LEU A 17 2.972 -4.258 1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.149 -3.313 3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.501 -2.662 2.864 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.842 -3.917 4.079 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.713 -5.592 2.343 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.415 -6.275 3.351 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.487 -6.656 1.614 1.00 0.00 H new ATOM 126 N LYS A 18 -1.538 -5.814 -0.038 1.00 0.00 N ATOM 127 CA LYS A 18 -2.806 -6.534 -0.411 1.00 0.00 C ATOM 128 C LYS A 18 -2.503 -7.806 -1.309 1.00 0.00 C ATOM 129 O LYS A 18 -3.270 -8.759 -1.423 1.00 0.00 O ATOM 130 CB LYS A 18 -3.807 -5.521 -1.057 1.00 0.00 C ATOM 131 CG LYS A 18 -4.293 -4.468 0.019 1.00 0.00 C ATOM 132 CD LYS A 18 -3.115 -3.731 0.672 1.00 0.00 C ATOM 133 CE LYS A 18 -3.408 -3.104 2.044 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.781 -3.484 2.477 1.00 0.00 N ATOM 0 H LYS A 18 -1.393 -4.950 -0.560 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.287 -6.930 0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.327 -5.006 -1.889 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.664 -6.056 -1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.956 -3.744 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.874 -4.977 0.788 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.286 -4.431 0.781 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.781 -2.944 -0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.676 -3.445 2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.320 -2.019 1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.007 -3.006 3.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.466 -3.198 1.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.830 -4.514 2.612 1.00 0.00 H new ATOM 135 N LEU A 19 -1.289 -7.834 -1.910 1.00 0.00 N ATOM 136 CA LEU A 19 -0.493 -9.015 -2.372 1.00 0.00 C ATOM 137 C LEU A 19 0.224 -9.776 -1.195 1.00 0.00 C ATOM 138 O LEU A 19 0.289 -11.007 -1.150 1.00 0.00 O ATOM 139 CB LEU A 19 0.543 -8.509 -3.448 1.00 0.00 C ATOM 140 CG LEU A 19 -0.179 -7.775 -4.645 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.828 -7.007 -5.500 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.948 -8.773 -5.536 1.00 0.00 C ATOM 0 H LEU A 19 -0.794 -6.964 -2.104 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.172 -9.747 -2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.254 -7.829 -2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.115 -9.355 -3.830 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.890 -7.074 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.307 -6.510 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.333 -6.262 -4.886 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.564 -7.701 -5.907 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.433 -8.235 -6.350 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.252 -9.504 -5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.703 -9.286 -4.940 1.00 0.00 H new ATOM 143 N SER A 20 0.717 -9.006 -0.196 1.00 0.00 N ATOM 144 CA SER A 20 1.046 -9.531 1.177 1.00 0.00 C ATOM 145 C SER A 20 -0.022 -10.626 1.604 1.00 0.00 C ATOM 146 O SER A 20 0.233 -11.649 2.238 1.00 0.00 O ATOM 147 CB SER A 20 1.094 -8.420 2.267 1.00 0.00 C ATOM 148 OG SER A 20 1.958 -8.721 3.359 1.00 0.00 O ATOM 0 H SER A 20 0.901 -8.009 -0.304 1.00 0.00 H new ATOM 0 HA SER A 20 2.044 -9.963 1.110 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.418 -7.487 1.807 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.086 -8.255 2.648 1.00 0.00 H new ATOM 0 HG SER A 20 1.941 -7.982 4.003 1.00 0.00 H new ATOM 149 N ARG A 21 -1.305 -10.327 1.272 1.00 0.00 N ATOM 150 CA ARG A 21 -2.555 -11.044 1.695 1.00 0.00 C ATOM 151 C ARG A 21 -2.935 -12.228 0.725 1.00 0.00 C ATOM 152 O ARG A 21 -3.040 -13.395 1.106 1.00 0.00 O ATOM 153 CB ARG A 21 -3.699 -9.981 1.753 1.00 0.00 C ATOM 154 CG ARG A 21 -3.168 -8.590 2.260 1.00 0.00 C ATOM 155 CD ARG A 21 -3.412 -8.370 3.756 1.00 0.00 C ATOM 156 NE ARG A 21 -4.876 -8.191 3.979 1.00 0.00 N ATOM 157 CZ ARG A 21 -5.488 -8.205 5.157 1.00 0.00 C ATOM 158 NH1 ARG A 21 -4.867 -8.365 6.292 1.00 0.00 N ATOM 159 NH2 ARG A 21 -6.773 -8.051 5.179 1.00 0.00 N ATOM 0 H ARG A 21 -1.516 -9.534 0.667 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.395 -11.505 2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.139 -9.865 0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.491 -10.333 2.415 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.100 -8.518 2.057 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.654 -7.794 1.696 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.044 -9.221 4.328 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.867 -7.492 4.103 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.458 -8.045 3.154 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.855 -8.489 6.306 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.393 -8.367 7.166 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.286 -7.924 4.307 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.272 -8.057 6.068 1.00 0.00 H new