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 28:sc= -0.728 USER MOD Single : A 9 THR OG1 : rot 27:sc= 0.334 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 3.924 1.560 -0.938 1.00 0.00 N ATOM 12 CA CYS A 2 4.643 2.817 -1.101 1.00 0.00 C ATOM 13 C CYS A 2 5.771 2.672 -2.118 1.00 0.00 C ATOM 14 O CYS A 2 6.060 1.571 -2.588 1.00 0.00 O ATOM 15 CB CYS A 2 5.209 3.283 0.242 1.00 0.00 C ATOM 16 SG CYS A 2 3.944 3.587 1.516 1.00 0.00 S ATOM 0 HA CYS A 2 3.939 3.563 -1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.907 2.531 0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.779 4.199 0.086 1.00 0.00 H new ATOM 21 N PHE A 3 6.406 3.790 -2.454 1.00 0.00 N ATOM 22 CA PHE A 3 7.502 3.788 -3.416 1.00 0.00 C ATOM 23 C PHE A 3 8.495 4.906 -3.111 1.00 0.00 C ATOM 24 O PHE A 3 8.105 6.012 -2.735 1.00 0.00 O ATOM 25 CB PHE A 3 6.961 3.944 -4.838 1.00 0.00 C ATOM 26 CG PHE A 3 5.531 4.401 -4.889 1.00 0.00 C ATOM 27 CD1 PHE A 3 5.224 5.746 -5.014 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.494 3.486 -4.811 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.910 6.171 -5.061 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.178 3.904 -4.859 1.00 0.00 C ATOM 31 CZ PHE A 3 2.885 5.248 -4.983 1.00 0.00 C ATOM 0 H PHE A 3 6.180 4.709 -2.074 1.00 0.00 H new ATOM 0 HA PHE A 3 8.021 2.833 -3.336 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.582 4.659 -5.378 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.048 2.990 -5.358 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.022 6.472 -5.075 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.717 2.434 -4.712 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.685 7.223 -5.159 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.379 3.180 -4.800 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.857 5.577 -5.019 1.00 0.00 H new ATOM 41 N LEU A 4 9.779 4.609 -3.276 1.00 0.00 N ATOM 42 CA LEU A 4 10.830 5.588 -3.019 1.00 0.00 C ATOM 43 C LEU A 4 10.831 6.678 -4.086 1.00 0.00 C ATOM 44 O LEU A 4 10.814 6.391 -5.284 1.00 0.00 O ATOM 45 CB LEU A 4 12.195 4.901 -2.975 1.00 0.00 C ATOM 46 CG LEU A 4 13.401 5.782 -3.303 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.564 6.874 -2.257 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.666 4.940 -3.399 1.00 0.00 C ATOM 0 H LEU A 4 10.118 3.698 -3.587 1.00 0.00 H new ATOM 0 HA LEU A 4 10.632 6.051 -2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.337 4.482 -1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.181 4.064 -3.673 1.00 0.00 H new ATOM 0 HG LEU A 4 13.229 6.256 -4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.427 7.491 -2.507 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.668 7.495 -2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.714 6.420 -1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.514 5.583 -3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.842 4.439 -2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.548 4.195 -4.185 1.00 0.00 H new ATOM 60 N THR A 5 10.853 7.932 -3.644 1.00 0.00 N ATOM 61 CA THR A 5 10.858 9.065 -4.561 1.00 0.00 C ATOM 62 C THR A 5 12.083 9.946 -4.340 1.00 0.00 C ATOM 63 O THR A 5 12.590 10.051 -3.223 1.00 0.00 O ATOM 64 CB THR A 5 9.588 9.922 -4.401 1.00 0.00 C ATOM 65 OG1 THR A 5 9.216 9.995 -3.020 1.00 0.00 O ATOM 66 CG2 THR A 5 8.439 9.343 -5.211 1.00 0.00 C ATOM 0 H THR A 5 10.868 8.188 -2.657 1.00 0.00 H new ATOM 0 HA THR A 5 10.886 8.655 -5.570 1.00 0.00 H new ATOM 0 HB THR A 5 9.804 10.924 -4.772 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.015 9.898 -2.460 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.553 9.965 -5.082 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.714 9.317 -6.265 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.225 8.331 -4.867 1.00 0.00 H new ATOM 74 N ARG A 6 12.553 10.577 -5.410 1.00 0.00 N ATOM 75 CA ARG A 6 13.719 11.449 -5.333 1.00 0.00 C ATOM 76 C ARG A 6 13.382 12.743 -4.598 1.00 0.00 C ATOM 77 O ARG A 6 14.264 13.554 -4.310 1.00 0.00 O ATOM 78 CB ARG A 6 14.239 11.766 -6.736 1.00 0.00 C ATOM 79 CG ARG A 6 14.762 10.549 -7.481 1.00 0.00 C ATOM 80 CD ARG A 6 13.637 9.787 -8.163 1.00 0.00 C ATOM 81 NE ARG A 6 13.242 8.601 -7.407 1.00 0.00 N ATOM 82 CZ ARG A 6 13.895 7.446 -7.460 1.00 0.00 C ATOM 83 NH1 ARG A 6 14.968 7.321 -8.228 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.474 6.412 -6.742 1.00 0.00 N ATOM 0 H ARG A 6 12.144 10.501 -6.341 1.00 0.00 H new ATOM 0 HA ARG A 6 14.496 10.927 -4.775 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.437 12.220 -7.318 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.036 12.505 -6.660 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.493 10.863 -8.226 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.280 9.889 -6.784 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.775 10.444 -8.283 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.954 9.491 -9.163 1.00 0.00 H new ATOM 0 HE ARG A 6 12.420 8.664 -6.806 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.295 8.114 -8.781 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.467 6.432 -8.266 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.649 6.505 -6.150 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.976 5.525 -6.783 1.00 0.00 H new ATOM 98 N LEU A 7 12.102 12.932 -4.299 1.00 0.00 N ATOM 99 CA LEU A 7 11.648 14.128 -3.599 1.00 0.00 C ATOM 100 C LEU A 7 12.048 14.083 -2.128 1.00 0.00 C ATOM 101 O LEU A 7 12.203 15.120 -1.484 1.00 0.00 O ATOM 102 CB LEU A 7 10.130 14.270 -3.722 1.00 0.00 C ATOM 103 CG LEU A 7 9.579 15.694 -3.637 1.00 0.00 C ATOM 104 CD1 LEU A 7 9.508 16.322 -5.020 1.00 0.00 C ATOM 105 CD2 LEU A 7 8.209 15.697 -2.976 1.00 0.00 C ATOM 0 H LEU A 7 11.360 12.272 -4.531 1.00 0.00 H new ATOM 0 HA LEU A 7 12.126 14.992 -4.060 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.821 13.839 -4.674 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.665 13.675 -2.936 1.00 0.00 H new ATOM 0 HG LEU A 7 10.256 16.290 -3.025 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.114 17.335 -4.940 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.506 16.355 -5.456 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.853 15.727 -5.657 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.832 16.719 -2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.521 15.086 -3.561 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.290 15.289 -1.969 1.00 0.00 H new ATOM 117 N GLY A 8 12.216 12.873 -1.602 1.00 0.00 N ATOM 118 CA GLY A 8 12.599 12.715 -0.211 1.00 0.00 C ATOM 119 C GLY A 8 12.772 11.261 0.181 1.00 0.00 C ATOM 120 O GLY A 8 13.887 10.809 0.447 1.00 0.00 O ATOM 0 H GLY A 8 12.094 12.000 -2.115 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.531 13.250 -0.031 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.841 13.172 0.425 1.00 0.00 H new ATOM 124 N THR A 9 11.666 10.524 0.220 1.00 0.00 N ATOM 125 CA THR A 9 11.700 9.114 0.585 1.00 0.00 C ATOM 126 C THR A 9 10.433 8.398 0.130 1.00 0.00 C ATOM 127 O THR A 9 9.672 8.920 -0.684 1.00 0.00 O ATOM 128 CB THR A 9 11.860 8.932 2.107 1.00 0.00 C ATOM 129 OG1 THR A 9 12.205 7.574 2.403 1.00 0.00 O ATOM 130 CG2 THR A 9 10.578 9.305 2.835 1.00 0.00 C ATOM 0 H THR A 9 10.735 10.881 0.003 1.00 0.00 H new ATOM 0 HA THR A 9 12.562 8.677 0.081 1.00 0.00 H new ATOM 0 HB THR A 9 12.657 9.592 2.448 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.670 7.180 1.636 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.716 9.168 3.908 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.334 10.347 2.630 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.765 8.667 2.489 1.00 0.00 H new ATOM 138 N TYR A 10 10.214 7.200 0.661 1.00 0.00 N ATOM 139 CA TYR A 10 9.040 6.411 0.307 1.00 0.00 C ATOM 140 C TYR A 10 7.763 7.232 0.466 1.00 0.00 C ATOM 141 O TYR A 10 7.523 7.832 1.514 1.00 0.00 O ATOM 142 CB TYR A 10 8.962 5.155 1.177 1.00 0.00 C ATOM 143 CG TYR A 10 9.319 3.885 0.438 1.00 0.00 C ATOM 144 CD1 TYR A 10 10.394 3.848 -0.441 1.00 0.00 C ATOM 145 CD2 TYR A 10 8.579 2.722 0.618 1.00 0.00 C ATOM 146 CE1 TYR A 10 10.723 2.689 -1.118 1.00 0.00 C ATOM 147 CE2 TYR A 10 8.902 1.559 -0.054 1.00 0.00 C ATOM 148 CZ TYR A 10 9.975 1.548 -0.921 1.00 0.00 C ATOM 149 OH TYR A 10 10.298 0.392 -1.593 1.00 0.00 O ATOM 0 H TYR A 10 10.834 6.754 1.338 1.00 0.00 H new ATOM 0 HA TYR A 10 9.134 6.117 -0.738 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.632 5.271 2.029 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.952 5.062 1.576 1.00 0.00 H new ATOM 0 HD1 TYR A 10 10.982 4.740 -0.598 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.737 2.728 1.295 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.562 2.677 -1.798 1.00 0.00 H new ATOM 0 HE2 TYR A 10 8.318 0.664 0.099 1.00 0.00 H new ATOM 0 HH TYR A 10 9.673 -0.319 -1.340 1.00 0.00 H new ATOM 159 N VAL A 11 6.947 7.254 -0.583 1.00 0.00 N ATOM 160 CA VAL A 11 5.694 8.000 -0.562 1.00 0.00 C ATOM 161 C VAL A 11 4.574 7.210 -1.229 1.00 0.00 C ATOM 162 O VAL A 11 4.769 6.603 -2.282 1.00 0.00 O ATOM 163 CB VAL A 11 5.839 9.361 -1.267 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.402 9.179 -2.668 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.501 10.083 -1.311 1.00 0.00 C ATOM 0 H VAL A 11 7.131 6.764 -1.458 1.00 0.00 H new ATOM 0 HA VAL A 11 5.442 8.168 0.485 1.00 0.00 H new ATOM 0 HB VAL A 11 6.538 9.973 -0.697 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.497 10.152 -3.151 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.382 8.706 -2.608 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.730 8.549 -3.251 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.622 11.043 -1.813 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.778 9.477 -1.857 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.143 10.247 -0.295 1.00 0.00 H new ATOM 175 N CYS A 12 3.398 7.223 -0.609 1.00 0.00 N ATOM 176 CA CYS A 12 2.245 6.508 -1.142 1.00 0.00 C ATOM 177 C CYS A 12 1.008 7.403 -1.152 1.00 0.00 C ATOM 178 O CYS A 12 0.610 7.916 -2.198 1.00 0.00 O ATOM 179 CB CYS A 12 1.971 5.250 -0.316 1.00 0.00 C ATOM 180 SG CYS A 12 2.886 5.181 1.258 1.00 0.00 S ATOM 0 H CYS A 12 3.219 7.721 0.263 1.00 0.00 H new ATOM 0 HA CYS A 12 2.471 6.218 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.903 5.191 -0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.227 4.374 -0.912 1.00 0.00 H new