USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 1 PHE N :NH3+ 131:sc= 0.0035 (180deg=0) USER MOD Single : A 4 MET CE :methyl 161:sc= -0.0167 (180deg=-0.191) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.193 -1.127 0.406 1.00 0.00 N ATOM 2 CA PHE A 1 2.026 -1.097 -0.791 1.00 0.00 C ATOM 3 C PHE A 1 1.187 -1.334 -2.043 1.00 0.00 C ATOM 4 O PHE A 1 0.326 -2.213 -2.069 1.00 0.00 O ATOM 5 CB PHE A 1 3.130 -2.152 -0.695 1.00 0.00 C ATOM 6 CG PHE A 1 4.208 -1.986 -1.728 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.957 -2.266 -3.062 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.473 -1.552 -1.365 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.947 -2.114 -4.014 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.466 -1.398 -2.313 1.00 0.00 C ATOM 11 CZ PHE A 1 6.204 -1.680 -3.639 1.00 0.00 C ATOM 0 H1 PHE A 1 1.628 -1.751 1.116 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.109 -0.166 0.795 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.248 -1.486 0.162 1.00 0.00 H new ATOM 0 HA PHE A 1 2.482 -0.109 -0.863 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.579 -2.108 0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.686 -3.142 -0.800 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.977 -2.607 -3.361 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.685 -1.332 -0.329 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.738 -2.334 -5.050 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.447 -1.057 -2.017 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.980 -1.562 -4.381 1.00 0.00 H new ATOM 21 N ARG A 2 1.446 -0.542 -3.079 1.00 0.00 N ATOM 22 CA ARG A 2 0.715 -0.664 -4.335 1.00 0.00 C ATOM 23 C ARG A 2 1.231 -1.844 -5.152 1.00 0.00 C ATOM 24 O ARG A 2 1.845 -1.662 -6.204 1.00 0.00 O ATOM 25 CB ARG A 2 0.837 0.626 -5.148 1.00 0.00 C ATOM 26 CG ARG A 2 2.274 1.044 -5.415 1.00 0.00 C ATOM 27 CD ARG A 2 2.453 2.547 -5.273 1.00 0.00 C ATOM 28 NE ARG A 2 2.223 2.999 -3.904 1.00 0.00 N ATOM 29 CZ ARG A 2 2.532 4.216 -3.470 1.00 0.00 C ATOM 30 NH1 ARG A 2 3.079 5.098 -4.295 1.00 0.00 N ATOM 31 NH2 ARG A 2 2.293 4.553 -2.209 1.00 0.00 N ATOM 0 H ARG A 2 2.156 0.190 -3.073 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.335 -0.839 -4.100 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.323 0.495 -6.100 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.326 1.430 -4.617 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.938 0.530 -4.720 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.563 0.735 -6.420 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.462 2.823 -5.581 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.764 3.059 -5.944 1.00 0.00 H new ATOM 0 HE ARG A 2 1.802 2.345 -3.245 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.263 4.843 -5.265 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.315 6.032 -3.960 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.872 3.877 -1.572 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.531 5.488 -1.877 1.00 0.00 H new ATOM 45 N ILE A 3 0.978 -3.053 -4.662 1.00 0.00 N ATOM 46 CA ILE A 3 1.416 -4.262 -5.347 1.00 0.00 C ATOM 47 C ILE A 3 0.694 -4.431 -6.680 1.00 0.00 C ATOM 48 O ILE A 3 1.324 -4.632 -7.718 1.00 0.00 O ATOM 49 CB ILE A 3 1.179 -5.516 -4.485 1.00 0.00 C ATOM 50 CG1 ILE A 3 1.832 -5.348 -3.112 1.00 0.00 C ATOM 51 CG2 ILE A 3 1.719 -6.752 -5.187 1.00 0.00 C ATOM 52 CD1 ILE A 3 0.844 -5.062 -2.003 1.00 0.00 C ATOM 0 H ILE A 3 0.472 -3.221 -3.793 1.00 0.00 H new ATOM 0 HA ILE A 3 2.485 -4.152 -5.527 1.00 0.00 H new ATOM 0 HB ILE A 3 0.106 -5.644 -4.343 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.386 -6.255 -2.869 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.557 -4.535 -3.160 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.544 -7.630 -4.565 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.212 -6.878 -6.143 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.789 -6.636 -5.357 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.378 -4.955 -1.059 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.307 -4.139 -2.223 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.134 -5.886 -1.927 1.00 0.00 H new ATOM 64 N MET A 4 -0.632 -4.347 -6.643 1.00 0.00 N ATOM 65 CA MET A 4 -1.440 -4.487 -7.849 1.00 0.00 C ATOM 66 C MET A 4 -0.936 -3.562 -8.952 1.00 0.00 C ATOM 67 O MET A 4 -0.954 -3.918 -10.130 1.00 0.00 O ATOM 68 CB MET A 4 -2.908 -4.183 -7.543 1.00 0.00 C ATOM 69 CG MET A 4 -3.448 -4.943 -6.343 1.00 0.00 C ATOM 70 SD MET A 4 -4.893 -5.944 -6.747 1.00 0.00 S ATOM 71 CE MET A 4 -4.182 -7.113 -7.903 1.00 0.00 C ATOM 0 H MET A 4 -1.169 -4.183 -5.792 1.00 0.00 H new ATOM 0 HA MET A 4 -1.354 -5.517 -8.196 1.00 0.00 H new ATOM 0 HB2 MET A 4 -3.020 -3.113 -7.366 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.511 -4.426 -8.418 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.665 -5.587 -5.943 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.710 -4.235 -5.557 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.832 -7.984 -7.986 1.00 0.00 H new ATOM 0 HE2 MET A 4 -4.080 -6.642 -8.881 1.00 0.00 H new ATOM 0 HE3 MET A 4 -3.200 -7.425 -7.547 1.00 0.00 H new ATOM 81 N ARG A 5 -0.487 -2.373 -8.562 1.00 0.00 N ATOM 82 CA ARG A 5 0.020 -1.397 -9.518 1.00 0.00 C ATOM 83 C ARG A 5 1.191 -1.970 -10.311 1.00 0.00 C ATOM 84 O ARG A 5 1.347 -1.685 -11.499 1.00 0.00 O ATOM 85 CB ARG A 5 0.456 -0.122 -8.794 1.00 0.00 C ATOM 86 CG ARG A 5 -0.668 0.883 -8.599 1.00 0.00 C ATOM 87 CD ARG A 5 -0.161 2.313 -8.702 1.00 0.00 C ATOM 88 NE ARG A 5 -0.225 3.010 -7.420 1.00 0.00 N ATOM 89 CZ ARG A 5 -0.147 4.330 -7.297 1.00 0.00 C ATOM 90 NH1 ARG A 5 -0.003 5.092 -8.372 1.00 0.00 N ATOM 91 NH2 ARG A 5 -0.213 4.890 -6.096 1.00 0.00 N ATOM 0 H ARG A 5 -0.464 -2.063 -7.591 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.784 -1.155 -10.214 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.866 -0.390 -7.820 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.260 0.350 -9.359 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.442 0.715 -9.348 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.130 0.729 -7.624 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.868 2.308 -9.061 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.753 2.855 -9.439 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.336 2.452 -6.573 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.048 4.665 -9.297 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.057 6.106 -8.274 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.324 4.307 -5.267 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.153 5.904 -6.002 1.00 0.00 H new ATOM 105 N ILE A 6 2.010 -2.778 -9.646 1.00 0.00 N ATOM 106 CA ILE A 6 3.165 -3.391 -10.289 1.00 0.00 C ATOM 107 C ILE A 6 2.744 -4.549 -11.188 1.00 0.00 C ATOM 108 O ILE A 6 3.180 -4.649 -12.336 1.00 0.00 O ATOM 109 CB ILE A 6 4.181 -3.905 -9.251 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.613 -2.768 -8.323 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.387 -4.516 -9.948 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.666 -3.178 -7.316 1.00 0.00 C ATOM 0 H ILE A 6 1.895 -3.023 -8.663 1.00 0.00 H new ATOM 0 HA ILE A 6 3.636 -2.617 -10.894 1.00 0.00 H new ATOM 0 HB ILE A 6 3.704 -4.679 -8.649 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.998 -1.945 -8.925 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.739 -2.392 -7.791 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.096 -4.875 -9.201 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.063 -5.350 -10.571 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.867 -3.762 -10.572 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.925 -2.323 -6.692 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.277 -3.981 -6.689 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.555 -3.526 -7.841 1.00 0.00 H new ATOM 124 N LEU A 7 1.893 -5.421 -10.660 1.00 0.00 N ATOM 125 CA LEU A 7 1.410 -6.572 -11.415 1.00 0.00 C ATOM 126 C LEU A 7 0.852 -6.141 -12.768 1.00 0.00 C ATOM 127 O LEU A 7 1.028 -6.832 -13.771 1.00 0.00 O ATOM 128 CB LEU A 7 0.334 -7.314 -10.620 1.00 0.00 C ATOM 129 CG LEU A 7 0.653 -7.584 -9.149 1.00 0.00 C ATOM 130 CD1 LEU A 7 -0.307 -8.615 -8.575 1.00 0.00 C ATOM 131 CD2 LEU A 7 2.093 -8.048 -8.992 1.00 0.00 C ATOM 0 H LEU A 7 1.523 -5.353 -9.712 1.00 0.00 H new ATOM 0 HA LEU A 7 2.253 -7.242 -11.587 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.590 -6.737 -10.671 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.141 -8.268 -11.110 1.00 0.00 H new ATOM 0 HG LEU A 7 0.530 -6.654 -8.594 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.065 -8.794 -7.528 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.329 -8.244 -8.653 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.216 -9.547 -9.133 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.302 -8.235 -7.939 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.244 -8.966 -9.561 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.767 -7.276 -9.364 1.00 0.00 H new ATOM 143 N ARG A 8 0.181 -4.994 -12.787 1.00 0.00 N ATOM 144 CA ARG A 8 -0.402 -4.470 -14.016 1.00 0.00 C ATOM 145 C ARG A 8 0.641 -4.408 -15.128 1.00 0.00 C ATOM 146 O ARG A 8 0.311 -4.510 -16.310 1.00 0.00 O ATOM 147 CB ARG A 8 -0.989 -3.079 -13.775 1.00 0.00 C ATOM 148 CG ARG A 8 -2.067 -3.050 -12.704 1.00 0.00 C ATOM 149 CD ARG A 8 -3.345 -2.405 -13.216 1.00 0.00 C ATOM 150 NE ARG A 8 -3.110 -1.060 -13.732 1.00 0.00 N ATOM 151 CZ ARG A 8 -4.083 -0.238 -14.112 1.00 0.00 C ATOM 152 NH1 ARG A 8 -5.349 -0.623 -14.033 1.00 0.00 N ATOM 153 NH2 ARG A 8 -3.789 0.972 -14.571 1.00 0.00 N ATOM 0 H ARG A 8 0.028 -4.410 -11.965 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.200 -5.144 -14.326 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.186 -2.400 -13.489 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.407 -2.703 -14.709 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.279 -4.066 -12.372 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.704 -2.501 -11.836 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.774 -3.025 -14.003 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.077 -2.361 -12.410 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.147 -0.733 -13.805 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.578 -1.552 -13.680 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.094 0.010 -14.325 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.816 1.272 -14.632 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.536 1.602 -14.862 1.00 0.00 H new ATOM 167 N VAL A 9 1.902 -4.238 -14.742 1.00 0.00 N ATOM 168 CA VAL A 9 2.993 -4.163 -15.706 1.00 0.00 C ATOM 169 C VAL A 9 3.040 -5.410 -16.582 1.00 0.00 C ATOM 170 O VAL A 9 3.417 -5.345 -17.753 1.00 0.00 O ATOM 171 CB VAL A 9 4.353 -3.992 -15.002 1.00 0.00 C ATOM 172 CG1 VAL A 9 5.482 -3.967 -16.020 1.00 0.00 C ATOM 173 CG2 VAL A 9 4.359 -2.728 -14.155 1.00 0.00 C ATOM 0 H VAL A 9 2.193 -4.150 -13.768 1.00 0.00 H new ATOM 0 HA VAL A 9 2.803 -3.291 -16.331 1.00 0.00 H new ATOM 0 HB VAL A 9 4.511 -4.845 -14.342 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.434 -3.846 -15.504 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.489 -4.903 -16.579 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.333 -3.135 -16.708 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.327 -2.623 -13.665 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.179 -1.862 -14.792 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.575 -2.792 -13.400 1.00 0.00 H new