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 31:sc= -0.776 USER MOD Single : A 9 THR OG1 : rot 26:sc= 0.387 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 3.537 1.816 -1.164 1.00 0.00 N ATOM 12 CA CYS A 2 4.312 3.044 -1.295 1.00 0.00 C ATOM 13 C CYS A 2 5.443 2.869 -2.304 1.00 0.00 C ATOM 14 O CYS A 2 5.687 1.767 -2.795 1.00 0.00 O ATOM 15 CB CYS A 2 4.884 3.459 0.062 1.00 0.00 C ATOM 16 SG CYS A 2 3.620 3.790 1.332 1.00 0.00 S ATOM 0 HA CYS A 2 3.645 3.827 -1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.547 2.672 0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.493 4.353 -0.071 1.00 0.00 H new ATOM 21 N PHE A 3 6.131 3.964 -2.609 1.00 0.00 N ATOM 22 CA PHE A 3 7.236 3.933 -3.560 1.00 0.00 C ATOM 23 C PHE A 3 8.274 5.000 -3.223 1.00 0.00 C ATOM 24 O PHE A 3 7.929 6.115 -2.829 1.00 0.00 O ATOM 25 CB PHE A 3 6.718 4.141 -4.984 1.00 0.00 C ATOM 26 CG PHE A 3 5.309 4.661 -5.040 1.00 0.00 C ATOM 27 CD1 PHE A 3 5.062 6.021 -5.138 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.233 3.790 -4.992 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.768 6.503 -5.189 1.00 0.00 C ATOM 30 CE2 PHE A 3 2.936 4.266 -5.044 1.00 0.00 C ATOM 31 CZ PHE A 3 2.703 5.624 -5.141 1.00 0.00 C ATOM 0 H PHE A 3 5.943 4.884 -2.211 1.00 0.00 H new ATOM 0 HA PHE A 3 7.712 2.955 -3.494 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.375 4.839 -5.503 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.769 3.195 -5.523 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.891 6.712 -5.175 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.409 2.727 -4.913 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.589 7.565 -5.266 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.106 3.576 -5.009 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.691 5.998 -5.179 1.00 0.00 H new ATOM 41 N LEU A 4 9.546 4.650 -3.382 1.00 0.00 N ATOM 42 CA LEU A 4 10.635 5.577 -3.095 1.00 0.00 C ATOM 43 C LEU A 4 10.697 6.686 -4.140 1.00 0.00 C ATOM 44 O LEU A 4 10.683 6.423 -5.343 1.00 0.00 O ATOM 45 CB LEU A 4 11.969 4.829 -3.050 1.00 0.00 C ATOM 46 CG LEU A 4 13.216 5.662 -3.346 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.415 6.724 -2.276 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.443 4.767 -3.447 1.00 0.00 C ATOM 0 H LEU A 4 9.848 3.732 -3.708 1.00 0.00 H new ATOM 0 HA LEU A 4 10.446 6.030 -2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.080 4.384 -2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.927 4.008 -3.766 1.00 0.00 H new ATOM 0 HG LEU A 4 13.076 6.163 -4.304 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.307 7.307 -2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.547 7.383 -2.252 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.533 6.244 -1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.322 5.377 -3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.586 4.238 -2.505 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.301 4.044 -4.251 1.00 0.00 H new ATOM 60 N THR A 5 10.766 7.929 -3.673 1.00 0.00 N ATOM 61 CA THR A 5 10.830 9.079 -4.566 1.00 0.00 C ATOM 62 C THR A 5 12.089 9.901 -4.314 1.00 0.00 C ATOM 63 O THR A 5 12.586 9.963 -3.190 1.00 0.00 O ATOM 64 CB THR A 5 9.597 9.986 -4.404 1.00 0.00 C ATOM 65 OG1 THR A 5 9.211 10.047 -3.026 1.00 0.00 O ATOM 66 CG2 THR A 5 8.434 9.473 -5.239 1.00 0.00 C ATOM 0 H THR A 5 10.779 8.165 -2.681 1.00 0.00 H new ATOM 0 HA THR A 5 10.852 8.688 -5.583 1.00 0.00 H new ATOM 0 HB THR A 5 9.860 10.985 -4.752 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.005 9.952 -2.459 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.574 10.130 -5.108 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.721 9.456 -6.290 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.172 8.465 -4.918 1.00 0.00 H new ATOM 74 N ARG A 6 12.599 10.531 -5.367 1.00 0.00 N ATOM 75 CA ARG A 6 13.801 11.349 -5.259 1.00 0.00 C ATOM 76 C ARG A 6 13.512 12.643 -4.503 1.00 0.00 C ATOM 77 O ARG A 6 14.425 13.407 -4.187 1.00 0.00 O ATOM 78 CB ARG A 6 14.351 11.671 -6.650 1.00 0.00 C ATOM 79 CG ARG A 6 14.831 10.448 -7.414 1.00 0.00 C ATOM 80 CD ARG A 6 13.682 9.748 -8.123 1.00 0.00 C ATOM 81 NE ARG A 6 13.229 8.566 -7.395 1.00 0.00 N ATOM 82 CZ ARG A 6 13.832 7.385 -7.462 1.00 0.00 C ATOM 83 NH1 ARG A 6 14.908 7.229 -8.221 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.359 6.356 -6.770 1.00 0.00 N ATOM 0 H ARG A 6 12.199 10.491 -6.304 1.00 0.00 H new ATOM 0 HA ARG A 6 14.547 10.782 -4.703 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.576 12.171 -7.231 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.178 12.374 -6.551 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.583 10.746 -8.144 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.313 9.753 -6.726 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.850 10.443 -8.239 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.997 9.458 -9.125 1.00 0.00 H new ATOM 0 HE ARG A 6 12.404 8.652 -6.802 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.274 8.017 -8.755 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.370 6.321 -8.271 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.531 6.472 -6.186 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.823 5.449 -6.823 1.00 0.00 H new ATOM 98 N LEU A 7 12.237 12.881 -4.215 1.00 0.00 N ATOM 99 CA LEU A 7 11.827 14.082 -3.496 1.00 0.00 C ATOM 100 C LEU A 7 12.208 13.991 -2.022 1.00 0.00 C ATOM 101 O LEU A 7 12.397 15.007 -1.355 1.00 0.00 O ATOM 102 CB LEU A 7 10.318 14.291 -3.632 1.00 0.00 C ATOM 103 CG LEU A 7 9.828 15.736 -3.527 1.00 0.00 C ATOM 104 CD1 LEU A 7 9.323 16.228 -4.874 1.00 0.00 C ATOM 105 CD2 LEU A 7 8.739 15.855 -2.471 1.00 0.00 C ATOM 0 H LEU A 7 11.470 12.258 -4.468 1.00 0.00 H new ATOM 0 HA LEU A 7 12.347 14.934 -3.935 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.001 13.890 -4.595 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.819 13.702 -2.862 1.00 0.00 H new ATOM 0 HG LEU A 7 10.668 16.363 -3.226 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.979 17.258 -4.779 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.131 16.181 -5.605 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.497 15.598 -5.205 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.403 16.890 -2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.899 15.216 -2.741 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.135 15.545 -1.504 1.00 0.00 H new ATOM 117 N GLY A 8 12.322 12.765 -1.520 1.00 0.00 N ATOM 118 CA GLY A 8 12.682 12.564 -0.128 1.00 0.00 C ATOM 119 C GLY A 8 12.787 11.096 0.237 1.00 0.00 C ATOM 120 O GLY A 8 13.878 10.591 0.504 1.00 0.00 O ATOM 0 H GLY A 8 12.172 11.908 -2.052 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.635 13.054 0.072 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.938 13.041 0.509 1.00 0.00 H new ATOM 124 N THR A 9 11.650 10.408 0.250 1.00 0.00 N ATOM 125 CA THR A 9 11.618 8.991 0.588 1.00 0.00 C ATOM 126 C THR A 9 10.327 8.340 0.107 1.00 0.00 C ATOM 127 O THR A 9 9.597 8.911 -0.704 1.00 0.00 O ATOM 128 CB THR A 9 11.754 8.772 2.107 1.00 0.00 C ATOM 129 OG1 THR A 9 12.036 7.395 2.380 1.00 0.00 O ATOM 130 CG2 THR A 9 10.482 9.187 2.830 1.00 0.00 C ATOM 0 H THR A 9 10.739 10.810 0.030 1.00 0.00 H new ATOM 0 HA THR A 9 12.466 8.527 0.084 1.00 0.00 H new ATOM 0 HB THR A 9 12.576 9.390 2.468 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.477 6.991 1.604 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.602 9.023 3.901 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.286 10.243 2.644 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.645 8.593 2.464 1.00 0.00 H new ATOM 138 N TYR A 10 10.049 7.142 0.611 1.00 0.00 N ATOM 139 CA TYR A 10 8.846 6.413 0.230 1.00 0.00 C ATOM 140 C TYR A 10 7.605 7.285 0.393 1.00 0.00 C ATOM 141 O TYR A 10 7.378 7.871 1.452 1.00 0.00 O ATOM 142 CB TYR A 10 8.705 5.144 1.073 1.00 0.00 C ATOM 143 CG TYR A 10 9.012 3.874 0.313 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.221 2.742 0.464 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.094 3.806 -0.556 1.00 0.00 C ATOM 146 CE1 TYR A 10 8.499 1.579 -0.229 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.378 2.648 -1.254 1.00 0.00 C ATOM 148 CZ TYR A 10 9.578 1.537 -1.086 1.00 0.00 C ATOM 149 OH TYR A 10 9.858 0.381 -1.778 1.00 0.00 O ATOM 0 H TYR A 10 10.641 6.656 1.284 1.00 0.00 H new ATOM 0 HA TYR A 10 8.938 6.136 -0.820 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.372 5.213 1.932 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.688 5.088 1.462 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.375 2.771 1.134 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.724 4.673 -0.688 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.874 0.708 -0.100 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.222 2.613 -1.927 1.00 0.00 H new ATOM 0 HH TYR A 10 10.650 0.519 -2.339 1.00 0.00 H new ATOM 159 N VAL A 11 6.804 7.367 -0.665 1.00 0.00 N ATOM 160 CA VAL A 11 5.585 8.166 -0.640 1.00 0.00 C ATOM 161 C VAL A 11 4.437 7.440 -1.332 1.00 0.00 C ATOM 162 O VAL A 11 4.616 6.844 -2.395 1.00 0.00 O ATOM 163 CB VAL A 11 5.796 9.533 -1.318 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.362 9.353 -2.719 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.491 10.315 -1.358 1.00 0.00 C ATOM 0 H VAL A 11 6.978 6.890 -1.550 1.00 0.00 H new ATOM 0 HA VAL A 11 5.332 8.324 0.408 1.00 0.00 H new ATOM 0 HB VAL A 11 6.517 10.102 -0.731 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.504 10.329 -3.182 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.320 8.836 -2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.668 8.765 -3.319 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.659 11.278 -1.840 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.747 9.752 -1.921 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.132 10.476 -0.341 1.00 0.00 H new ATOM 175 N CYS A 12 3.258 7.492 -0.723 1.00 0.00 N ATOM 176 CA CYS A 12 2.079 6.839 -1.280 1.00 0.00 C ATOM 177 C CYS A 12 0.882 7.786 -1.282 1.00 0.00 C ATOM 178 O CYS A 12 0.671 8.537 -0.330 1.00 0.00 O ATOM 179 CB CYS A 12 1.744 5.578 -0.481 1.00 0.00 C ATOM 180 SG CYS A 12 2.641 5.438 1.098 1.00 0.00 S ATOM 0 H CYS A 12 3.093 7.980 0.157 1.00 0.00 H new ATOM 0 HA CYS A 12 2.301 6.561 -2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.673 5.562 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.967 4.704 -1.092 1.00 0.00 H new