USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 5 THR OG1 : rot 150:sc= -1.18 USER MOD Single : A 9 THR OG1 : rot -127:sc= 0.513 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 4.221 1.446 -0.516 1.00 0.00 N ATOM 12 CA CYS A 2 4.432 2.761 -1.108 1.00 0.00 C ATOM 13 C CYS A 2 5.555 2.718 -2.141 1.00 0.00 C ATOM 14 O CYS A 2 6.104 1.656 -2.433 1.00 0.00 O ATOM 15 CB CYS A 2 4.762 3.787 -0.022 1.00 0.00 C ATOM 16 SG CYS A 2 3.323 4.322 0.957 1.00 0.00 S ATOM 0 HA CYS A 2 3.511 3.058 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.507 3.362 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.216 4.661 -0.489 1.00 0.00 H new ATOM 21 N PHE A 3 5.892 3.881 -2.689 1.00 0.00 N ATOM 22 CA PHE A 3 6.949 3.977 -3.690 1.00 0.00 C ATOM 23 C PHE A 3 7.989 5.017 -3.284 1.00 0.00 C ATOM 24 O PHE A 3 7.658 6.043 -2.687 1.00 0.00 O ATOM 25 CB PHE A 3 6.358 4.336 -5.054 1.00 0.00 C ATOM 26 CG PHE A 3 5.010 4.994 -4.969 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.898 6.375 -4.956 1.00 0.00 C ATOM 28 CD2 PHE A 3 3.855 4.231 -4.903 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.660 6.984 -4.878 1.00 0.00 C ATOM 30 CE2 PHE A 3 2.614 4.834 -4.826 1.00 0.00 C ATOM 31 CZ PHE A 3 2.516 6.212 -4.812 1.00 0.00 C ATOM 0 H PHE A 3 5.449 4.770 -2.457 1.00 0.00 H new ATOM 0 HA PHE A 3 7.439 3.006 -3.759 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.046 5.001 -5.575 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.274 3.430 -5.654 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.789 6.983 -5.007 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.926 3.153 -4.912 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.587 8.061 -4.869 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.721 4.228 -4.777 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.547 6.685 -4.750 1.00 0.00 H new ATOM 41 N LEU A 4 9.247 4.745 -3.611 1.00 0.00 N ATOM 42 CA LEU A 4 10.338 5.656 -3.281 1.00 0.00 C ATOM 43 C LEU A 4 10.425 6.792 -4.296 1.00 0.00 C ATOM 44 O LEU A 4 10.173 6.597 -5.485 1.00 0.00 O ATOM 45 CB LEU A 4 11.665 4.898 -3.232 1.00 0.00 C ATOM 46 CG LEU A 4 12.927 5.741 -3.421 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.088 6.726 -2.274 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.153 4.847 -3.536 1.00 0.00 C ATOM 0 H LEU A 4 9.537 3.901 -4.104 1.00 0.00 H new ATOM 0 HA LEU A 4 10.136 6.085 -2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.734 4.388 -2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.649 4.127 -4.002 1.00 0.00 H new ATOM 0 HG LEU A 4 12.827 6.307 -4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.991 7.317 -2.426 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.223 7.388 -2.239 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.165 6.180 -1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.042 5.464 -3.670 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.257 4.253 -2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.040 4.183 -4.393 1.00 0.00 H new ATOM 60 N THR A 5 10.784 7.979 -3.818 1.00 0.00 N ATOM 61 CA THR A 5 10.906 9.146 -4.683 1.00 0.00 C ATOM 62 C THR A 5 12.184 9.922 -4.384 1.00 0.00 C ATOM 63 O THR A 5 12.683 9.904 -3.259 1.00 0.00 O ATOM 64 CB THR A 5 9.698 10.089 -4.526 1.00 0.00 C ATOM 65 OG1 THR A 5 9.401 10.280 -3.139 1.00 0.00 O ATOM 66 CG2 THR A 5 8.477 9.528 -5.239 1.00 0.00 C ATOM 0 H THR A 5 10.995 8.158 -2.836 1.00 0.00 H new ATOM 0 HA THR A 5 10.940 8.777 -5.708 1.00 0.00 H new ATOM 0 HB THR A 5 9.954 11.048 -4.977 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.012 11.170 -3.007 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.637 10.211 -5.114 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.696 9.413 -6.300 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.222 8.557 -4.814 1.00 0.00 H new ATOM 74 N ARG A 6 12.708 10.602 -5.398 1.00 0.00 N ATOM 75 CA ARG A 6 13.929 11.384 -5.243 1.00 0.00 C ATOM 76 C ARG A 6 13.650 12.686 -4.499 1.00 0.00 C ATOM 77 O ARG A 6 14.564 13.465 -4.224 1.00 0.00 O ATOM 78 CB ARG A 6 14.542 11.687 -6.611 1.00 0.00 C ATOM 79 CG ARG A 6 14.967 10.445 -7.377 1.00 0.00 C ATOM 80 CD ARG A 6 13.800 9.829 -8.132 1.00 0.00 C ATOM 81 NE ARG A 6 13.265 8.654 -7.449 1.00 0.00 N ATOM 82 CZ ARG A 6 13.862 7.468 -7.450 1.00 0.00 C ATOM 83 NH1 ARG A 6 15.008 7.300 -8.096 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.314 6.447 -6.805 1.00 0.00 N ATOM 0 H ARG A 6 12.307 10.627 -6.335 1.00 0.00 H new ATOM 0 HA ARG A 6 14.636 10.796 -4.658 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.819 12.242 -7.209 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.408 12.334 -6.476 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.760 10.703 -8.079 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.380 9.712 -6.684 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.011 10.572 -8.248 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.124 9.549 -9.134 1.00 0.00 H new ATOM 0 HE ARG A 6 12.384 8.750 -6.943 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.433 8.083 -8.593 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.465 6.388 -8.095 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.433 6.572 -6.307 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.774 5.537 -6.807 1.00 0.00 H new ATOM 98 N LEU A 7 12.382 12.917 -4.176 1.00 0.00 N ATOM 99 CA LEU A 7 11.982 14.125 -3.463 1.00 0.00 C ATOM 100 C LEU A 7 12.317 14.018 -1.979 1.00 0.00 C ATOM 101 O LEU A 7 12.557 15.024 -1.312 1.00 0.00 O ATOM 102 CB LEU A 7 10.483 14.374 -3.643 1.00 0.00 C ATOM 103 CG LEU A 7 10.025 15.828 -3.521 1.00 0.00 C ATOM 104 CD1 LEU A 7 10.292 16.582 -4.814 1.00 0.00 C ATOM 105 CD2 LEU A 7 8.548 15.893 -3.159 1.00 0.00 C ATOM 0 H LEU A 7 11.613 12.284 -4.397 1.00 0.00 H new ATOM 0 HA LEU A 7 12.537 14.965 -3.882 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.189 14.002 -4.624 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.945 13.781 -2.903 1.00 0.00 H new ATOM 0 HG LEU A 7 10.596 16.303 -2.723 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.960 17.615 -4.708 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.360 16.565 -5.031 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.748 16.108 -5.631 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.239 16.935 -3.076 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.961 15.401 -3.935 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.384 15.389 -2.206 1.00 0.00 H new ATOM 117 N GLY A 8 12.333 12.791 -1.468 1.00 0.00 N ATOM 118 CA GLY A 8 12.642 12.575 -0.066 1.00 0.00 C ATOM 119 C GLY A 8 12.739 11.104 0.286 1.00 0.00 C ATOM 120 O GLY A 8 13.816 10.607 0.620 1.00 0.00 O ATOM 0 H GLY A 8 12.138 11.943 -1.999 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.585 13.066 0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.873 13.043 0.549 1.00 0.00 H new ATOM 124 N THR A 9 11.612 10.404 0.214 1.00 0.00 N ATOM 125 CA THR A 9 11.573 8.982 0.530 1.00 0.00 C ATOM 126 C THR A 9 10.246 8.361 0.110 1.00 0.00 C ATOM 127 O THR A 9 9.489 8.952 -0.660 1.00 0.00 O ATOM 128 CB THR A 9 11.788 8.735 2.036 1.00 0.00 C ATOM 129 OG1 THR A 9 12.057 7.349 2.272 1.00 0.00 O ATOM 130 CG2 THR A 9 10.566 9.164 2.834 1.00 0.00 C ATOM 0 H THR A 9 10.713 10.799 -0.061 1.00 0.00 H new ATOM 0 HA THR A 9 12.383 8.512 -0.028 1.00 0.00 H new ATOM 0 HB THR A 9 12.642 9.330 2.361 1.00 0.00 H new ATOM 0 HG1 THR A 9 11.442 7.008 2.954 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.741 8.980 3.894 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.383 10.227 2.675 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.698 8.593 2.505 1.00 0.00 H new ATOM 138 N TYR A 10 9.970 7.165 0.620 1.00 0.00 N ATOM 139 CA TYR A 10 8.734 6.463 0.295 1.00 0.00 C ATOM 140 C TYR A 10 7.519 7.343 0.572 1.00 0.00 C ATOM 141 O TYR A 10 7.229 7.679 1.720 1.00 0.00 O ATOM 142 CB TYR A 10 8.633 5.167 1.101 1.00 0.00 C ATOM 143 CG TYR A 10 8.804 3.919 0.264 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.006 2.802 0.477 1.00 0.00 C ATOM 145 CD2 TYR A 10 9.764 3.857 -0.738 1.00 0.00 C ATOM 146 CE1 TYR A 10 8.159 1.659 -0.284 1.00 0.00 C ATOM 147 CE2 TYR A 10 9.923 2.719 -1.505 1.00 0.00 C ATOM 148 CZ TYR A 10 9.118 1.623 -1.274 1.00 0.00 C ATOM 149 OH TYR A 10 9.274 0.487 -2.035 1.00 0.00 O ATOM 0 H TYR A 10 10.585 6.662 1.260 1.00 0.00 H new ATOM 0 HA TYR A 10 8.751 6.222 -0.768 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.391 5.176 1.884 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.663 5.132 1.597 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.253 2.828 1.251 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.397 4.713 -0.921 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.531 0.799 -0.104 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.673 2.688 -2.281 1.00 0.00 H new ATOM 0 HH TYR A 10 9.991 0.627 -2.688 1.00 0.00 H new ATOM 159 N VAL A 11 6.810 7.713 -0.491 1.00 0.00 N ATOM 160 CA VAL A 11 5.625 8.552 -0.364 1.00 0.00 C ATOM 161 C VAL A 11 4.487 8.030 -1.234 1.00 0.00 C ATOM 162 O VAL A 11 4.456 8.264 -2.442 1.00 0.00 O ATOM 163 CB VAL A 11 5.926 10.011 -0.755 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.743 10.064 -2.037 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.634 10.800 -0.903 1.00 0.00 C ATOM 0 H VAL A 11 7.036 7.445 -1.449 1.00 0.00 H new ATOM 0 HA VAL A 11 5.324 8.518 0.683 1.00 0.00 H new ATOM 0 HB VAL A 11 6.515 10.468 0.041 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.945 11.103 -2.297 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.685 9.536 -1.890 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.184 9.590 -2.844 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.865 11.829 -1.179 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.017 10.346 -1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.092 10.792 0.043 1.00 0.00 H new ATOM 175 N CYS A 12 3.551 7.321 -0.611 1.00 0.00 N ATOM 176 CA CYS A 12 2.410 6.764 -1.326 1.00 0.00 C ATOM 177 C CYS A 12 1.722 7.834 -2.170 1.00 0.00 C ATOM 178 O CYS A 12 1.432 8.928 -1.685 1.00 0.00 O ATOM 179 CB CYS A 12 1.410 6.156 -0.340 1.00 0.00 C ATOM 180 SG CYS A 12 1.637 4.370 -0.059 1.00 0.00 S ATOM 0 H CYS A 12 3.561 7.119 0.389 1.00 0.00 H new ATOM 0 HA CYS A 12 2.776 5.981 -1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.494 6.677 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.400 6.329 -0.710 1.00 0.00 H new