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 96:sc= 1.21 USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= -0.612 (180deg=-0.766) USER MOD Single : A 20 SER OG : rot -160:sc=-0.00242 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.752 10.264 0.842 1.00 0.00 N ATOM 47 CA GLU A 7 1.793 8.810 1.216 1.00 0.00 C ATOM 48 C GLU A 7 0.850 7.950 0.291 1.00 0.00 C ATOM 49 O GLU A 7 0.407 6.863 0.668 1.00 0.00 O ATOM 50 CB GLU A 7 1.477 8.746 2.749 1.00 0.00 C ATOM 51 CG GLU A 7 2.303 9.726 3.647 1.00 0.00 C ATOM 52 CD GLU A 7 2.618 9.301 5.069 1.00 0.00 C ATOM 53 OE1 GLU A 7 3.660 8.664 5.331 1.00 0.00 O ATOM 54 OE2 GLU A 7 1.795 9.629 5.948 1.00 0.00 O ATOM 0 HA GLU A 7 2.771 8.359 1.047 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.417 8.955 2.893 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.652 7.728 3.096 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.248 9.925 3.142 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.762 10.671 3.694 1.00 0.00 H new ATOM 55 N PHE A 8 0.482 8.481 -0.900 1.00 0.00 N ATOM 56 CA PHE A 8 -0.302 7.739 -1.947 1.00 0.00 C ATOM 57 C PHE A 8 0.549 6.649 -2.703 1.00 0.00 C ATOM 58 O PHE A 8 0.000 5.702 -3.267 1.00 0.00 O ATOM 59 CB PHE A 8 -0.925 8.714 -3.004 1.00 0.00 C ATOM 60 CG PHE A 8 -2.209 8.237 -3.713 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.224 7.601 -2.986 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.342 8.371 -5.098 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.347 7.101 -3.643 1.00 0.00 C ATOM 64 CE2 PHE A 8 -3.465 7.871 -5.752 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.466 7.233 -5.021 1.00 0.00 C ATOM 0 H PHE A 8 0.715 9.436 -1.173 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.096 7.232 -1.399 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.141 9.660 -2.508 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.172 8.918 -3.765 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.136 7.498 -1.915 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.568 8.866 -5.665 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.127 6.610 -3.080 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.560 7.977 -6.823 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.336 6.841 -5.527 1.00 0.00 H new ATOM 66 N GLY A 9 1.883 6.832 -2.776 1.00 0.00 N ATOM 67 CA GLY A 9 2.837 5.743 -3.192 1.00 0.00 C ATOM 68 C GLY A 9 3.155 4.742 -2.008 1.00 0.00 C ATOM 69 O GLY A 9 3.313 3.533 -2.183 1.00 0.00 O ATOM 0 H GLY A 9 2.340 7.717 -2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.411 5.190 -4.029 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.765 6.191 -3.546 1.00 0.00 H new ATOM 70 N VAL A 10 3.185 5.271 -0.764 1.00 0.00 N ATOM 71 CA VAL A 10 2.986 4.492 0.507 1.00 0.00 C ATOM 72 C VAL A 10 1.644 3.657 0.476 1.00 0.00 C ATOM 73 O VAL A 10 1.554 2.584 1.080 1.00 0.00 O ATOM 74 CB VAL A 10 3.071 5.459 1.754 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.450 4.802 3.101 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.148 6.585 1.551 1.00 0.00 C ATOM 0 H VAL A 10 3.350 6.264 -0.598 1.00 0.00 H new ATOM 0 HA VAL A 10 3.790 3.762 0.599 1.00 0.00 H new ATOM 0 HB VAL A 10 2.048 5.833 1.809 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.477 5.562 3.882 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.709 4.045 3.358 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.431 4.335 3.015 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.173 7.227 2.431 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.128 6.130 1.406 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.891 7.181 0.675 1.00 0.00 H new ATOM 77 N VAL A 11 0.623 4.124 -0.271 1.00 0.00 N ATOM 78 CA VAL A 11 -0.715 3.467 -0.412 1.00 0.00 C ATOM 79 C VAL A 11 -0.638 2.239 -1.390 1.00 0.00 C ATOM 80 O VAL A 11 -0.959 1.101 -1.041 1.00 0.00 O ATOM 81 CB VAL A 11 -1.858 4.498 -0.864 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.250 3.811 -0.893 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.994 5.653 0.156 1.00 0.00 C ATOM 0 H VAL A 11 0.696 4.987 -0.810 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.996 3.101 0.576 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.567 4.860 -1.850 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.006 4.533 -1.203 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.231 2.980 -1.598 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.492 3.437 0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.775 6.339 -0.173 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.255 5.247 1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.047 6.189 0.227 1.00 0.00 H new ATOM 84 N LEU A 12 -0.302 2.497 -2.676 1.00 0.00 N ATOM 85 CA LEU A 12 -0.310 1.471 -3.772 1.00 0.00 C ATOM 86 C LEU A 12 0.828 0.399 -3.630 1.00 0.00 C ATOM 87 O LEU A 12 0.756 -0.726 -4.123 1.00 0.00 O ATOM 88 CB LEU A 12 -0.181 2.194 -5.164 1.00 0.00 C ATOM 89 CG LEU A 12 -1.174 3.374 -5.331 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.529 3.726 -6.775 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.542 2.908 -4.661 1.00 0.00 C ATOM 0 H LEU A 12 -0.015 3.423 -2.994 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.256 0.935 -3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.837 2.565 -5.281 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.350 1.469 -5.960 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.695 4.248 -4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.228 4.562 -6.784 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.624 4.004 -7.315 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.989 2.863 -7.257 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.281 3.705 -4.750 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.909 2.015 -5.166 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.374 2.686 -3.607 1.00 0.00 H new ATOM 92 N SER A 13 1.970 0.806 -3.012 1.00 0.00 N ATOM 93 CA SER A 13 2.993 -0.138 -2.455 1.00 0.00 C ATOM 94 C SER A 13 2.555 -0.878 -1.128 1.00 0.00 C ATOM 95 O SER A 13 2.994 -1.997 -0.850 1.00 0.00 O ATOM 96 CB SER A 13 4.338 0.611 -2.248 1.00 0.00 C ATOM 97 OG SER A 13 4.640 1.510 -3.316 1.00 0.00 O ATOM 0 H SER A 13 2.211 1.789 -2.884 1.00 0.00 H new ATOM 0 HA SER A 13 3.108 -0.930 -3.195 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.299 1.167 -1.311 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.143 -0.117 -2.153 1.00 0.00 H new ATOM 0 HG SER A 13 4.349 2.414 -3.075 1.00 0.00 H new ATOM 98 N VAL A 14 1.643 -0.262 -0.353 1.00 0.00 N ATOM 99 CA VAL A 14 0.825 -0.987 0.675 1.00 0.00 C ATOM 100 C VAL A 14 -0.150 -2.017 -0.030 1.00 0.00 C ATOM 101 O VAL A 14 -0.407 -3.083 0.530 1.00 0.00 O ATOM 102 CB VAL A 14 0.048 0.007 1.610 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.312 -0.561 2.152 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.817 0.447 2.881 1.00 0.00 C ATOM 0 H VAL A 14 1.444 0.737 -0.409 1.00 0.00 H new ATOM 0 HA VAL A 14 1.504 -1.547 1.318 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.100 0.849 0.934 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.789 0.183 2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.968 -0.795 1.314 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.124 -1.466 2.729 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.199 1.132 3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.053 -0.429 3.485 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.741 0.948 2.592 1.00 0.00 H new ATOM 105 N ASP A 15 -0.586 -1.697 -1.261 1.00 0.00 N ATOM 106 CA ASP A 15 -1.476 -2.566 -2.102 1.00 0.00 C ATOM 107 C ASP A 15 -0.697 -3.828 -2.653 1.00 0.00 C ATOM 108 O ASP A 15 -1.249 -4.915 -2.805 1.00 0.00 O ATOM 109 CB ASP A 15 -2.100 -1.673 -3.214 1.00 0.00 C ATOM 110 CG ASP A 15 -3.357 -0.881 -2.828 1.00 0.00 C ATOM 111 OD1 ASP A 15 -4.480 -1.429 -2.936 1.00 0.00 O ATOM 112 OD2 ASP A 15 -3.222 0.287 -2.410 1.00 0.00 O ATOM 0 H ASP A 15 -0.336 -0.821 -1.719 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.287 -2.986 -1.507 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.341 -0.967 -3.551 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.344 -2.308 -4.065 1.00 0.00 H new ATOM 113 N ALA A 16 0.614 -3.648 -2.956 1.00 0.00 N ATOM 114 CA ALA A 16 1.632 -4.747 -3.013 1.00 0.00 C ATOM 115 C ALA A 16 1.689 -5.654 -1.713 1.00 0.00 C ATOM 116 O ALA A 16 2.139 -6.797 -1.769 1.00 0.00 O ATOM 117 CB ALA A 16 3.012 -4.106 -3.306 1.00 0.00 C ATOM 0 H ALA A 16 1.005 -2.731 -3.171 1.00 0.00 H new ATOM 0 HA ALA A 16 1.337 -5.431 -3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.773 -4.885 -3.353 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.973 -3.579 -4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.262 -3.402 -2.512 1.00 0.00 H new ATOM 118 N LEU A 17 1.309 -5.058 -0.567 1.00 0.00 N ATOM 119 CA LEU A 17 0.945 -5.814 0.682 1.00 0.00 C ATOM 120 C LEU A 17 -0.555 -6.252 0.825 1.00 0.00 C ATOM 121 O LEU A 17 -0.887 -7.130 1.635 1.00 0.00 O ATOM 122 CB LEU A 17 1.371 -4.927 1.911 1.00 0.00 C ATOM 123 CG LEU A 17 2.879 -4.521 1.839 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.218 -3.415 2.836 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.797 -5.754 2.142 1.00 0.00 C ATOM 0 H LEU A 17 1.241 -4.046 -0.464 1.00 0.00 H new ATOM 0 HA LEU A 17 1.480 -6.763 0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.754 -4.029 1.942 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.186 -5.474 2.836 1.00 0.00 H new ATOM 0 HG LEU A 17 3.057 -4.156 0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.275 -3.162 2.754 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.616 -2.533 2.619 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.005 -3.760 3.848 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.843 -5.451 2.087 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.581 -6.132 3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.607 -6.538 1.409 1.00 0.00 H new ATOM 126 N LYS A 18 -1.479 -5.710 0.004 1.00 0.00 N ATOM 127 CA LYS A 18 -2.776 -6.412 -0.329 1.00 0.00 C ATOM 128 C LYS A 18 -2.523 -7.708 -1.209 1.00 0.00 C ATOM 129 O LYS A 18 -3.350 -8.600 -1.387 1.00 0.00 O ATOM 130 CB LYS A 18 -3.764 -5.394 -0.978 1.00 0.00 C ATOM 131 CG LYS A 18 -4.202 -4.297 0.076 1.00 0.00 C ATOM 132 CD LYS A 18 -2.990 -3.578 0.684 1.00 0.00 C ATOM 133 CE LYS A 18 -3.220 -2.952 2.069 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.469 -3.507 2.660 1.00 0.00 N ATOM 0 H LYS A 18 -1.371 -4.801 -0.445 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.244 -6.778 0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.291 -4.915 -1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.643 -5.919 -1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.853 -3.568 -0.407 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.783 -4.767 0.870 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.167 -4.289 0.758 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.673 -2.793 -0.002 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.372 -3.161 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.296 -1.868 1.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.600 -3.124 3.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.281 -3.242 2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.399 -4.544 2.709 1.00 0.00 H new ATOM 135 N LEU A 19 -1.290 -7.810 -1.769 1.00 0.00 N ATOM 136 CA LEU A 19 -0.550 -9.032 -2.211 1.00 0.00 C ATOM 137 C LEU A 19 0.180 -9.773 -1.029 1.00 0.00 C ATOM 138 O LEU A 19 0.121 -10.994 -0.872 1.00 0.00 O ATOM 139 CB LEU A 19 0.471 -8.593 -3.332 1.00 0.00 C ATOM 140 CG LEU A 19 -0.268 -7.909 -4.551 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.740 -7.229 -5.477 1.00 0.00 C ATOM 142 CD2 LEU A 19 -1.096 -8.933 -5.353 1.00 0.00 C ATOM 0 H LEU A 19 -0.736 -6.970 -1.940 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.264 -9.757 -2.601 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.200 -7.900 -2.911 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.025 -9.464 -3.683 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.946 -7.160 -4.143 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.213 -6.764 -6.310 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.287 -6.466 -4.922 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.440 -7.971 -5.860 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.591 -8.430 -6.184 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.437 -9.710 -5.740 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.846 -9.384 -4.703 1.00 0.00 H new ATOM 143 N SER A 20 0.836 -8.984 -0.142 1.00 0.00 N ATOM 144 CA SER A 20 1.177 -9.408 1.268 1.00 0.00 C ATOM 145 C SER A 20 0.007 -10.325 1.837 1.00 0.00 C ATOM 146 O SER A 20 0.154 -11.280 2.598 1.00 0.00 O ATOM 147 CB SER A 20 1.404 -8.233 2.270 1.00 0.00 C ATOM 148 OG SER A 20 2.494 -8.448 3.163 1.00 0.00 O ATOM 0 H SER A 20 1.148 -8.039 -0.367 1.00 0.00 H new ATOM 0 HA SER A 20 2.125 -9.940 1.191 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.581 -7.316 1.708 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.494 -8.080 2.850 1.00 0.00 H new ATOM 0 HG SER A 20 2.397 -7.864 3.944 1.00 0.00 H new ATOM 149 N ARG A 21 -1.241 -9.934 1.482 1.00 0.00 N ATOM 150 CA ARG A 21 -2.565 -10.306 2.082 1.00 0.00 C ATOM 151 C ARG A 21 -3.278 -11.453 1.262 1.00 0.00 C ATOM 152 O ARG A 21 -3.964 -12.346 1.760 1.00 0.00 O ATOM 153 CB ARG A 21 -3.396 -8.975 2.171 1.00 0.00 C ATOM 154 CG ARG A 21 -4.861 -9.175 1.687 1.00 0.00 C ATOM 155 CD ARG A 21 -5.833 -9.056 2.882 1.00 0.00 C ATOM 156 NE ARG A 21 -6.071 -7.612 3.155 1.00 0.00 N ATOM 157 CZ ARG A 21 -7.166 -6.922 2.864 1.00 0.00 C ATOM 158 NH1 ARG A 21 -8.203 -7.435 2.265 1.00 0.00 N ATOM 159 NH2 ARG A 21 -7.207 -5.670 3.193 1.00 0.00 N ATOM 0 H ARG A 21 -1.369 -9.293 0.699 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.452 -10.732 3.079 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.399 -8.617 3.200 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.915 -8.205 1.567 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.108 -8.430 0.931 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.967 -10.153 1.217 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.773 -9.559 2.657 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.413 -9.544 3.762 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.316 -7.101 3.612 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.201 -8.418 1.994 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.017 -6.853 2.068 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.410 -5.240 3.663 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.036 -5.114 2.982 1.00 0.00 H new