USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, 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 5 LYS NZ :NH3+ -152:sc= -0.244 (180deg=-1.52!) USER MOD Single : A 8 LYS NZ :NH3+ -161:sc= -0.0577 (180deg=-0.346) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 3 1.138 -3.112 -4.890 1.00 0.00 N ATOM 29 CA ILE A 3 1.077 -3.967 -6.069 1.00 0.00 C ATOM 30 C ILE A 3 2.184 -3.619 -7.059 1.00 0.00 C ATOM 31 O ILE A 3 2.927 -4.492 -7.509 1.00 0.00 O ATOM 32 CB ILE A 3 -0.285 -3.852 -6.779 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.425 -3.983 -5.766 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.408 -4.912 -7.863 1.00 0.00 C ATOM 35 CD1 ILE A 3 -1.311 -5.206 -4.883 1.00 0.00 C ATOM 0 HA ILE A 3 1.211 -4.992 -5.722 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.352 -2.871 -7.249 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.446 -3.092 -5.138 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.374 -4.019 -6.301 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.376 -4.818 -8.356 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.387 -4.777 -8.596 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.324 -5.902 -7.415 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.152 -5.234 -4.190 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.320 -6.103 -5.502 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.379 -5.163 -4.320 1.00 0.00 H new ATOM 47 N VAL A 4 2.290 -2.337 -7.392 1.00 0.00 N ATOM 48 CA VAL A 4 3.309 -1.871 -8.326 1.00 0.00 C ATOM 49 C VAL A 4 4.698 -2.331 -7.898 1.00 0.00 C ATOM 50 O VAL A 4 5.558 -2.606 -8.734 1.00 0.00 O ATOM 51 CB VAL A 4 3.302 -0.336 -8.445 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.385 0.131 -9.405 1.00 0.00 C ATOM 53 CG2 VAL A 4 1.934 0.158 -8.891 1.00 0.00 C ATOM 0 H VAL A 4 1.683 -1.602 -7.029 1.00 0.00 H new ATOM 0 HA VAL A 4 3.070 -2.304 -9.297 1.00 0.00 H new ATOM 0 HB VAL A 4 3.514 0.087 -7.463 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.364 1.218 -9.476 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.360 -0.190 -9.038 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.208 -0.300 -10.390 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.948 1.245 -8.970 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.690 -0.273 -9.862 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.183 -0.144 -8.161 1.00 0.00 H new ATOM 63 N LYS A 5 4.911 -2.412 -6.589 1.00 0.00 N ATOM 64 CA LYS A 5 6.195 -2.840 -6.047 1.00 0.00 C ATOM 65 C LYS A 5 6.426 -4.326 -6.305 1.00 0.00 C ATOM 66 O LYS A 5 7.388 -4.707 -6.972 1.00 0.00 O ATOM 67 CB LYS A 5 6.258 -2.557 -4.545 1.00 0.00 C ATOM 68 CG LYS A 5 7.256 -3.429 -3.802 1.00 0.00 C ATOM 69 CD LYS A 5 8.656 -3.286 -4.375 1.00 0.00 C ATOM 70 CE LYS A 5 9.156 -1.853 -4.272 1.00 0.00 C ATOM 71 NZ LYS A 5 9.054 -1.135 -5.572 1.00 0.00 N ATOM 0 H LYS A 5 4.210 -2.187 -5.883 1.00 0.00 H new ATOM 0 HA LYS A 5 6.980 -2.275 -6.550 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.519 -1.510 -4.392 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.268 -2.705 -4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.264 -3.156 -2.747 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.943 -4.472 -3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 5 9.338 -3.950 -3.843 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.657 -3.599 -5.419 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.578 -1.320 -3.517 1.00 0.00 H new ATOM 0 HE3 LYS A 5 10.194 -1.854 -3.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.785 -0.397 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.192 -1.809 -6.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.114 -0.697 -5.654 1.00 0.00 H new ATOM 85 N ARG A 6 5.538 -5.159 -5.773 1.00 0.00 N ATOM 86 CA ARG A 6 5.645 -6.603 -5.946 1.00 0.00 C ATOM 87 C ARG A 6 5.692 -6.971 -7.427 1.00 0.00 C ATOM 88 O ARG A 6 6.546 -7.745 -7.858 1.00 0.00 O ATOM 89 CB ARG A 6 4.468 -7.308 -5.271 1.00 0.00 C ATOM 90 CG ARG A 6 4.609 -7.419 -3.762 1.00 0.00 C ATOM 91 CD ARG A 6 3.429 -6.782 -3.044 1.00 0.00 C ATOM 92 NE ARG A 6 2.151 -7.304 -3.520 1.00 0.00 N ATOM 93 CZ ARG A 6 1.001 -7.130 -2.879 1.00 0.00 C ATOM 94 NH1 ARG A 6 0.970 -6.451 -1.741 1.00 0.00 N ATOM 95 NH2 ARG A 6 -0.120 -7.636 -3.375 1.00 0.00 N ATOM 0 H ARG A 6 4.736 -4.859 -5.218 1.00 0.00 H new ATOM 0 HA ARG A 6 6.573 -6.932 -5.478 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.550 -6.768 -5.503 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.364 -8.308 -5.692 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.685 -8.469 -3.479 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.533 -6.936 -3.445 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.517 -6.961 -1.972 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.456 -5.702 -3.190 1.00 0.00 H new ATOM 0 HE ARG A 6 2.141 -7.831 -4.393 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.830 -6.061 -1.356 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.086 -6.318 -1.250 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.100 -8.160 -4.250 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.002 -7.501 -2.881 1.00 0.00 H new ATOM 109 N PHE A 7 4.767 -6.411 -8.200 1.00 0.00 N ATOM 110 CA PHE A 7 4.701 -6.681 -9.631 1.00 0.00 C ATOM 111 C PHE A 7 6.054 -6.435 -10.294 1.00 0.00 C ATOM 112 O PHE A 7 6.609 -7.320 -10.945 1.00 0.00 O ATOM 113 CB PHE A 7 3.632 -5.806 -10.288 1.00 0.00 C ATOM 114 CG PHE A 7 2.989 -6.443 -11.486 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.237 -7.599 -11.352 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.136 -5.887 -12.746 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.643 -8.188 -12.452 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.544 -6.471 -13.850 1.00 0.00 C ATOM 119 CZ PHE A 7 1.797 -7.624 -13.703 1.00 0.00 C ATOM 0 H PHE A 7 4.053 -5.767 -7.859 1.00 0.00 H new ATOM 0 HA PHE A 7 4.435 -7.730 -9.766 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.862 -5.574 -9.553 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.082 -4.860 -10.588 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.114 -8.045 -10.376 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.720 -4.987 -12.867 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.059 -9.089 -12.333 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.665 -6.026 -14.827 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.335 -8.083 -14.564 1.00 0.00 H new ATOM 129 N LYS A 8 6.578 -5.226 -10.123 1.00 0.00 N ATOM 130 CA LYS A 8 7.865 -4.862 -10.703 1.00 0.00 C ATOM 131 C LYS A 8 8.931 -5.896 -10.355 1.00 0.00 C ATOM 132 O LYS A 8 9.743 -6.272 -11.201 1.00 0.00 O ATOM 133 CB LYS A 8 8.299 -3.480 -10.207 1.00 0.00 C ATOM 134 CG LYS A 8 7.756 -2.336 -11.045 1.00 0.00 C ATOM 135 CD LYS A 8 8.533 -1.052 -10.804 1.00 0.00 C ATOM 136 CE LYS A 8 8.187 0.011 -11.836 1.00 0.00 C ATOM 137 NZ LYS A 8 8.630 -0.379 -13.203 1.00 0.00 N ATOM 0 H LYS A 8 6.131 -4.482 -9.587 1.00 0.00 H new ATOM 0 HA LYS A 8 7.751 -4.834 -11.787 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.969 -3.353 -9.176 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.388 -3.430 -10.201 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.807 -2.601 -12.101 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.704 -2.176 -10.807 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.314 -0.675 -9.805 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.602 -1.260 -10.839 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.110 0.179 -11.837 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.657 0.954 -11.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.677 0.466 -13.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.570 -0.820 -13.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.952 -1.056 -13.608 1.00 0.00 H new ATOM 151 N ILE A 9 8.922 -6.352 -9.107 1.00 0.00 N ATOM 152 CA ILE A 9 9.886 -7.344 -8.650 1.00 0.00 C ATOM 153 C ILE A 9 9.601 -8.712 -9.262 1.00 0.00 C ATOM 154 O ILE A 9 10.518 -9.491 -9.522 1.00 0.00 O ATOM 155 CB ILE A 9 9.880 -7.470 -7.115 1.00 0.00 C ATOM 156 CG1 ILE A 9 10.368 -6.170 -6.473 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.745 -8.642 -6.676 1.00 0.00 C ATOM 158 CD1 ILE A 9 10.334 -6.193 -4.961 1.00 0.00 C ATOM 0 H ILE A 9 8.257 -6.050 -8.395 1.00 0.00 H new ATOM 0 HA ILE A 9 10.868 -7.001 -8.975 1.00 0.00 H new ATOM 0 HB ILE A 9 8.858 -7.655 -6.784 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.388 -5.972 -6.802 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.752 -5.345 -6.830 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.730 -8.718 -5.589 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.356 -9.564 -7.109 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.769 -8.486 -7.015 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.693 -5.239 -4.574 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.311 -6.360 -4.623 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.973 -6.997 -4.595 1.00 0.00 H new ATOM 170 N LEU A 10 8.323 -8.996 -9.491 1.00 0.00 N ATOM 171 CA LEU A 10 7.916 -10.269 -10.075 1.00 0.00 C ATOM 172 C LEU A 10 8.276 -10.328 -11.556 1.00 0.00 C ATOM 173 O LEU A 10 8.666 -11.377 -12.069 1.00 0.00 O ATOM 174 CB LEU A 10 6.411 -10.476 -9.896 1.00 0.00 C ATOM 175 CG LEU A 10 5.635 -10.880 -11.150 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.971 -12.309 -11.549 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.138 -10.726 -10.924 1.00 0.00 C ATOM 0 H LEU A 10 7.552 -8.362 -9.281 1.00 0.00 H new ATOM 0 HA LEU A 10 8.451 -11.066 -9.558 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.258 -11.242 -9.136 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.981 -9.552 -9.509 1.00 0.00 H new ATOM 0 HG LEU A 10 5.929 -10.218 -11.964 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.409 -12.579 -12.443 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.039 -12.388 -11.753 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.706 -12.985 -10.736 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.602 -11.018 -11.827 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.828 -11.363 -10.096 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.911 -9.687 -10.687 1.00 0.00 H new ATOM 189 N VAL A 11 8.144 -9.195 -12.239 1.00 0.00 N ATOM 190 CA VAL A 11 8.458 -9.117 -13.660 1.00 0.00 C ATOM 191 C VAL A 11 9.957 -8.946 -13.883 1.00 0.00 C ATOM 192 O VAL A 11 10.485 -9.318 -14.930 1.00 0.00 O ATOM 193 CB VAL A 11 7.713 -7.952 -14.337 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.211 -8.090 -14.137 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.210 -6.618 -13.799 1.00 0.00 C ATOM 0 H VAL A 11 7.821 -8.318 -11.830 1.00 0.00 H new ATOM 0 HA VAL A 11 8.132 -10.056 -14.108 1.00 0.00 H new ATOM 0 HB VAL A 11 7.918 -7.986 -15.407 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.701 -7.258 -14.622 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.870 -9.029 -14.574 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.984 -8.083 -13.071 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.673 -5.805 -14.288 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.037 -6.572 -12.724 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.277 -6.520 -13.999 1.00 0.00 H new