USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 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 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 171:sc= -2.43! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 2.421 -7.210 1.040 1.00 0.00 N ATOM 14 CA ILE A 2 3.183 -7.671 -0.114 1.00 0.00 C ATOM 15 C ILE A 2 4.683 -7.543 0.131 1.00 0.00 C ATOM 16 O ILE A 2 5.465 -8.397 -0.285 1.00 0.00 O ATOM 17 CB ILE A 2 2.813 -6.883 -1.384 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.647 -7.366 -2.572 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.014 -5.392 -1.160 1.00 0.00 C ATOM 20 CD1 ILE A 2 3.210 -6.779 -3.896 1.00 0.00 C ATOM 0 HA ILE A 2 2.929 -8.721 -0.261 1.00 0.00 H new ATOM 0 HB ILE A 2 1.761 -7.058 -1.608 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.693 -7.112 -2.399 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.588 -8.453 -2.629 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.748 -4.849 -2.067 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.380 -5.059 -0.338 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.058 -5.199 -0.914 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.845 -7.166 -4.693 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.174 -7.055 -4.092 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.295 -5.693 -3.858 1.00 0.00 H new ATOM 32 N GLY A 3 5.077 -6.471 0.811 1.00 0.00 N ATOM 33 CA GLY A 3 6.482 -6.251 1.101 1.00 0.00 C ATOM 34 C GLY A 3 6.699 -5.139 2.107 1.00 0.00 C ATOM 35 O GLY A 3 7.194 -4.067 1.760 1.00 0.00 O ATOM 0 H GLY A 3 4.448 -5.751 1.166 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.920 -7.173 1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.007 -6.008 0.177 1.00 0.00 H new ATOM 39 N MET A 4 6.326 -5.393 3.357 1.00 0.00 N ATOM 40 CA MET A 4 6.483 -4.403 4.417 1.00 0.00 C ATOM 41 C MET A 4 7.908 -4.410 4.961 1.00 0.00 C ATOM 42 O MET A 4 8.324 -3.480 5.652 1.00 0.00 O ATOM 43 CB MET A 4 5.491 -4.676 5.550 1.00 0.00 C ATOM 44 CG MET A 4 4.652 -3.466 5.927 1.00 0.00 C ATOM 45 SD MET A 4 3.592 -2.908 4.580 1.00 0.00 S ATOM 46 CE MET A 4 2.853 -1.450 5.312 1.00 0.00 C ATOM 0 H MET A 4 5.913 -6.275 3.661 1.00 0.00 H new ATOM 0 HA MET A 4 6.279 -3.419 3.994 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.829 -5.489 5.254 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.040 -5.016 6.428 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.035 -3.712 6.791 1.00 0.00 H new ATOM 0 HG3 MET A 4 5.311 -2.651 6.227 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.169 -0.991 4.598 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.304 -1.732 6.210 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.636 -0.738 5.574 1.00 0.00 H new ATOM 56 N GLY A 5 8.653 -5.464 4.643 1.00 0.00 N ATOM 57 CA GLY A 5 10.024 -5.572 5.109 1.00 0.00 C ATOM 58 C GLY A 5 10.970 -4.674 4.337 1.00 0.00 C ATOM 59 O GLY A 5 12.068 -4.369 4.804 1.00 0.00 O ATOM 0 H GLY A 5 8.332 -6.245 4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.066 -5.315 6.167 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.355 -6.607 5.019 1.00 0.00 H new ATOM 63 N VAL A 6 10.546 -4.250 3.151 1.00 0.00 N ATOM 64 CA VAL A 6 11.364 -3.382 2.312 1.00 0.00 C ATOM 65 C VAL A 6 11.227 -1.923 2.734 1.00 0.00 C ATOM 66 O VAL A 6 12.168 -1.138 2.608 1.00 0.00 O ATOM 67 CB VAL A 6 10.980 -3.513 0.826 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.699 -2.747 0.535 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.115 -3.027 -0.062 1.00 0.00 C ATOM 0 H VAL A 6 9.641 -4.493 2.749 1.00 0.00 H new ATOM 0 HA VAL A 6 12.399 -3.700 2.441 1.00 0.00 H new ATOM 0 HB VAL A 6 10.802 -4.566 0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.444 -2.852 -0.520 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.889 -3.147 1.145 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.844 -1.693 0.770 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.827 -3.127 -1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.327 -1.981 0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 6 13.007 -3.625 0.127 1.00 0.00 H new ATOM 79 N THR A 7 10.049 -1.565 3.235 1.00 0.00 N ATOM 80 CA THR A 7 9.788 -0.200 3.675 1.00 0.00 C ATOM 81 C THR A 7 10.375 0.053 5.058 1.00 0.00 C ATOM 82 O THR A 7 10.895 1.135 5.335 1.00 0.00 O ATOM 83 CB THR A 7 8.278 0.101 3.707 1.00 0.00 C ATOM 84 OG1 THR A 7 8.041 1.348 4.369 1.00 0.00 O ATOM 85 CG2 THR A 7 7.520 -1.009 4.419 1.00 0.00 C ATOM 0 H THR A 7 9.260 -2.202 3.346 1.00 0.00 H new ATOM 0 HA THR A 7 10.267 0.462 2.954 1.00 0.00 H new ATOM 0 HB THR A 7 7.920 0.162 2.679 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.101 1.603 4.259 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.456 -0.774 4.429 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.679 -1.952 3.895 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.882 -1.098 5.443 1.00 0.00 H new ATOM 93 N TYR A 8 10.290 -0.950 5.925 1.00 0.00 N ATOM 94 CA TYR A 8 10.811 -0.835 7.282 1.00 0.00 C ATOM 95 C TYR A 8 12.337 -0.821 7.279 1.00 0.00 C ATOM 96 O TYR A 8 12.968 -0.462 8.275 1.00 0.00 O ATOM 97 CB TYR A 8 10.302 -1.990 8.146 1.00 0.00 C ATOM 98 CG TYR A 8 10.562 -1.801 9.623 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.770 -2.190 10.191 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.602 -1.235 10.452 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.012 -2.020 11.540 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.836 -1.060 11.802 1.00 0.00 C ATOM 103 CZ TYR A 8 11.042 -1.454 12.341 1.00 0.00 C ATOM 104 OH TYR A 8 11.279 -1.283 13.686 1.00 0.00 O ATOM 0 H TYR A 8 9.865 -1.852 5.712 1.00 0.00 H new ATOM 0 HA TYR A 8 10.457 0.107 7.702 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.230 -2.107 7.986 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.776 -2.915 7.818 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.532 -2.633 9.567 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.655 -0.926 10.033 1.00 0.00 H new ATOM 0 HE1 TYR A 8 12.956 -2.328 11.965 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.079 -0.617 12.432 1.00 0.00 H new ATOM 0 HH TYR A 8 10.496 -0.870 14.106 1.00 0.00 H new ATOM 114 N LEU A 9 12.924 -1.213 6.154 1.00 0.00 N ATOM 115 CA LEU A 9 14.376 -1.246 6.020 1.00 0.00 C ATOM 116 C LEU A 9 14.860 -0.151 5.075 1.00 0.00 C ATOM 117 O LEU A 9 15.974 0.354 5.213 1.00 0.00 O ATOM 118 CB LEU A 9 14.830 -2.614 5.508 1.00 0.00 C ATOM 119 CG LEU A 9 15.468 -3.540 6.544 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.837 -4.874 5.913 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.693 -2.884 7.163 1.00 0.00 C ATOM 0 H LEU A 9 12.417 -1.513 5.321 1.00 0.00 H new ATOM 0 HA LEU A 9 14.811 -1.071 7.004 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.968 -3.123 5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.545 -2.458 4.700 1.00 0.00 H new ATOM 0 HG LEU A 9 14.741 -3.724 7.335 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.290 -5.520 6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.940 -5.350 5.518 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.547 -4.709 5.102 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.134 -3.557 7.898 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.424 -2.669 6.383 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.400 -1.955 7.652 1.00 0.00 H new ATOM 133 N ALA A 10 14.015 0.213 4.116 1.00 0.00 N ATOM 134 CA ALA A 10 14.354 1.251 3.152 1.00 0.00 C ATOM 135 C ALA A 10 13.717 2.583 3.531 1.00 0.00 C ATOM 136 O ALA A 10 14.412 3.581 3.730 1.00 0.00 O ATOM 137 CB ALA A 10 13.920 0.836 1.754 1.00 0.00 C ATOM 0 H ALA A 10 13.090 -0.197 3.986 1.00 0.00 H new ATOM 0 HA ALA A 10 15.436 1.380 3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.180 1.621 1.044 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.427 -0.088 1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.842 0.677 1.740 1.00 0.00 H new ATOM 143 N LEU A 11 12.392 2.593 3.630 1.00 0.00 N ATOM 144 CA LEU A 11 11.661 3.804 3.986 1.00 0.00 C ATOM 145 C LEU A 11 11.931 4.198 5.434 1.00 0.00 C ATOM 146 O LEU A 11 11.590 5.301 5.863 1.00 0.00 O ATOM 147 CB LEU A 11 10.160 3.598 3.773 1.00 0.00 C ATOM 148 CG LEU A 11 9.651 3.799 2.345 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.165 3.484 2.259 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.925 5.220 1.876 1.00 0.00 C ATOM 0 H LEU A 11 11.802 1.776 3.469 1.00 0.00 H new ATOM 0 HA LEU A 11 12.007 4.611 3.339 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.904 2.587 4.090 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.623 4.283 4.429 1.00 0.00 H new ATOM 0 HG LEU A 11 10.186 3.112 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.820 3.633 1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.995 2.448 2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.614 4.145 2.927 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.556 5.345 0.858 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.418 5.925 2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.998 5.410 1.899 1.00 0.00 H new ATOM 162 N LEU A 12 12.548 3.291 6.183 1.00 0.00 N ATOM 163 CA LEU A 12 12.867 3.544 7.584 1.00 0.00 C ATOM 164 C LEU A 12 14.351 3.852 7.758 1.00 0.00 C ATOM 165 O LEU A 12 14.726 4.730 8.534 1.00 0.00 O ATOM 166 CB LEU A 12 12.481 2.338 8.441 1.00 0.00 C ATOM 167 CG LEU A 12 11.532 2.619 9.607 1.00 0.00 C ATOM 168 CD1 LEU A 12 11.400 1.392 10.496 1.00 0.00 C ATOM 169 CD2 LEU A 12 12.018 3.814 10.414 1.00 0.00 C ATOM 0 H LEU A 12 12.837 2.374 5.844 1.00 0.00 H new ATOM 0 HA LEU A 12 12.294 4.412 7.910 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.019 1.591 7.795 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.393 1.894 8.840 1.00 0.00 H new ATOM 0 HG LEU A 12 10.549 2.855 9.201 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.721 1.611 11.320 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.006 0.560 9.912 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.379 1.124 10.894 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.331 3.999 11.239 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.012 3.606 10.809 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.060 4.694 9.772 1.00 0.00 H new ATOM 181 N ALA A 13 15.190 3.124 7.028 1.00 0.00 N ATOM 182 CA ALA A 13 16.632 3.321 7.098 1.00 0.00 C ATOM 183 C ALA A 13 17.134 4.129 5.906 1.00 0.00 C ATOM 184 O ALA A 13 17.690 5.214 6.069 1.00 0.00 O ATOM 185 CB ALA A 13 17.346 1.980 7.168 1.00 0.00 C ATOM 0 H ALA A 13 14.895 2.392 6.381 1.00 0.00 H new ATOM 0 HA ALA A 13 16.853 3.885 8.005 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.422 2.143 7.220 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.018 1.439 8.056 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.110 1.395 6.279 1.00 0.00 H new ATOM 191 N ALA A 14 16.936 3.591 4.707 1.00 0.00 N ATOM 192 CA ALA A 14 17.367 4.262 3.487 1.00 0.00 C ATOM 193 C ALA A 14 16.822 5.685 3.421 1.00 0.00 C ATOM 194 O ALA A 14 17.376 6.541 2.732 1.00 0.00 O ATOM 195 CB ALA A 14 16.928 3.469 2.265 1.00 0.00 C ATOM 0 H ALA A 14 16.479 2.692 4.555 1.00 0.00 H new ATOM 0 HA ALA A 14 18.455 4.318 3.498 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.257 3.982 1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.371 2.474 2.299 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.841 3.383 2.258 1.00 0.00 H new ATOM 201 N PHE A 15 15.732 5.930 4.141 1.00 0.00 N ATOM 202 CA PHE A 15 15.111 7.249 4.163 1.00 0.00 C ATOM 203 C PHE A 15 16.024 8.269 4.836 1.00 0.00 C ATOM 204 O PHE A 15 15.963 9.463 4.542 1.00 0.00 O ATOM 205 CB PHE A 15 13.767 7.191 4.893 1.00 0.00 C ATOM 206 CG PHE A 15 12.785 8.226 4.424 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.381 8.267 3.099 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.266 9.158 5.307 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.477 9.218 2.664 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.361 10.111 4.878 1.00 0.00 C ATOM 211 CZ PHE A 15 10.968 10.142 3.555 1.00 0.00 C ATOM 0 H PHE A 15 15.261 5.232 4.717 1.00 0.00 H new ATOM 0 HA PHE A 15 14.944 7.562 3.132 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.332 6.201 4.758 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.937 7.321 5.962 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.777 7.547 2.398 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.572 9.140 6.343 1.00 0.00 H new ATOM 0 HE1 PHE A 15 11.169 9.238 1.629 1.00 0.00 H new ATOM 0 HE2 PHE A 15 10.962 10.831 5.577 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.264 10.888 3.217 1.00 0.00 H new ATOM 221 N LYS A 16 16.871 7.790 5.741 1.00 0.00 N ATOM 222 CA LYS A 16 17.798 8.658 6.456 1.00 0.00 C ATOM 223 C LYS A 16 18.939 9.103 5.547 1.00 0.00 C ATOM 224 O LYS A 16 20.066 8.622 5.666 1.00 0.00 O ATOM 225 CB LYS A 16 18.362 7.937 7.683 1.00 0.00 C ATOM 226 CG LYS A 16 17.383 7.852 8.841 1.00 0.00 C ATOM 227 CD LYS A 16 16.988 6.414 9.133 1.00 0.00 C ATOM 228 CE LYS A 16 17.899 5.787 10.179 1.00 0.00 C ATOM 229 NZ LYS A 16 17.227 4.673 10.903 1.00 0.00 N ATOM 0 H LYS A 16 16.934 6.805 5.996 1.00 0.00 H new ATOM 0 HA LYS A 16 17.250 9.542 6.781 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.661 6.929 7.396 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.262 8.454 8.016 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.831 8.295 9.731 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.492 8.435 8.609 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.956 6.383 9.482 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.031 5.830 8.214 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.803 5.414 9.697 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.210 6.549 10.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.880 4.272 11.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.378 5.034 11.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.953 3.934 10.225 1.00 0.00 H new