USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 ALA N :NH3+ -165:sc= -0.153 (180deg=-0.533) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.439 5.043 1.917 1.00 0.00 N ATOM 2 CA ALA A 1 -2.496 4.362 3.199 1.00 0.00 C ATOM 3 C ALA A 1 -3.696 3.414 3.215 1.00 0.00 C ATOM 4 O ALA A 1 -3.731 2.463 3.996 1.00 0.00 O ATOM 5 CB ALA A 1 -2.555 5.396 4.325 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.505 5.486 1.800 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.594 4.356 1.152 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.177 5.775 1.880 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.599 3.762 3.355 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.598 4.885 5.287 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.666 6.025 4.288 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.443 6.016 4.204 1.00 0.00 H new ATOM 11 N LYS A 2 -4.651 3.705 2.344 1.00 0.00 N ATOM 12 CA LYS A 2 -5.851 2.890 2.248 1.00 0.00 C ATOM 13 C LYS A 2 -5.554 1.653 1.399 1.00 0.00 C ATOM 14 O LYS A 2 -6.234 0.634 1.521 1.00 0.00 O ATOM 15 CB LYS A 2 -7.025 3.724 1.732 1.00 0.00 C ATOM 16 CG LYS A 2 -8.276 2.860 1.558 1.00 0.00 C ATOM 17 CD LYS A 2 -8.593 2.646 0.077 1.00 0.00 C ATOM 18 CE LYS A 2 -9.837 1.773 -0.097 1.00 0.00 C ATOM 19 NZ LYS A 2 -11.065 2.589 0.030 1.00 0.00 N ATOM 0 H LYS A 2 -4.619 4.494 1.698 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.152 2.536 3.234 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.233 4.536 2.429 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.759 4.182 0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.127 1.896 2.045 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.123 3.338 2.050 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.750 3.610 -0.408 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.742 2.176 -0.416 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.815 1.288 -1.073 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.840 0.981 0.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.900 1.981 -0.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.092 3.031 0.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.067 3.329 -0.701 1.00 0.00 H new ATOM 32 N PHE A 3 -4.541 1.782 0.556 1.00 0.00 N ATOM 33 CA PHE A 3 -4.146 0.686 -0.314 1.00 0.00 C ATOM 34 C PHE A 3 -3.570 -0.476 0.496 1.00 0.00 C ATOM 35 O PHE A 3 -3.691 -1.635 0.098 1.00 0.00 O ATOM 36 CB PHE A 3 -3.063 1.227 -1.250 1.00 0.00 C ATOM 37 CG PHE A 3 -3.598 1.747 -2.586 1.00 0.00 C ATOM 38 CD1 PHE A 3 -4.023 0.871 -3.536 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.650 3.085 -2.823 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.520 1.354 -4.775 1.00 0.00 C ATOM 41 CE2 PHE A 3 -4.146 3.568 -4.063 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.571 2.692 -5.012 1.00 0.00 C ATOM 0 H PHE A 3 -3.981 2.629 0.456 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.011 0.316 -0.864 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.530 2.033 -0.745 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.337 0.437 -1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.982 -0.192 -3.348 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.314 3.780 -2.068 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.858 0.659 -5.529 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.186 4.631 -4.252 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.949 3.059 -5.955 1.00 0.00 H new ATOM 52 N ASP A 4 -2.955 -0.128 1.616 1.00 0.00 N ATOM 53 CA ASP A 4 -2.359 -1.129 2.486 1.00 0.00 C ATOM 54 C ASP A 4 -3.430 -1.681 3.429 1.00 0.00 C ATOM 55 O ASP A 4 -3.279 -2.774 3.973 1.00 0.00 O ATOM 56 CB ASP A 4 -1.243 -0.523 3.340 1.00 0.00 C ATOM 57 CG ASP A 4 -0.037 -0.005 2.554 1.00 0.00 C ATOM 58 OD1 ASP A 4 1.051 -0.597 2.592 1.00 0.00 O ATOM 59 OD2 ASP A 4 -0.251 1.070 1.873 1.00 0.00 O ATOM 0 H ASP A 4 -2.856 0.833 1.942 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.944 -1.918 1.858 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.658 0.299 3.923 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.899 -1.276 4.050 1.00 0.00 H new ATOM 65 N LYS A 5 -4.488 -0.901 3.593 1.00 0.00 N ATOM 66 CA LYS A 5 -5.584 -1.298 4.461 1.00 0.00 C ATOM 67 C LYS A 5 -6.419 -2.371 3.762 1.00 0.00 C ATOM 68 O LYS A 5 -7.107 -3.153 4.417 1.00 0.00 O ATOM 69 CB LYS A 5 -6.393 -0.075 4.896 1.00 0.00 C ATOM 70 CG LYS A 5 -6.161 0.238 6.376 1.00 0.00 C ATOM 71 CD LYS A 5 -6.082 1.748 6.611 1.00 0.00 C ATOM 72 CE LYS A 5 -7.435 2.304 7.062 1.00 0.00 C ATOM 73 NZ LYS A 5 -7.514 2.338 8.539 1.00 0.00 N ATOM 0 H LYS A 5 -4.610 0.004 3.139 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.201 -1.741 5.380 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.111 0.786 4.290 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.454 -0.255 4.721 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.970 -0.185 6.972 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.238 -0.235 6.711 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.326 1.963 7.366 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.767 2.246 5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.574 3.308 6.661 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.240 1.687 6.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.438 2.718 8.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.402 1.375 8.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.757 2.946 8.913 1.00 0.00 H new ATOM 86 N PHE A 6 -6.333 -2.375 2.440 1.00 0.00 N ATOM 87 CA PHE A 6 -7.072 -3.340 1.643 1.00 0.00 C ATOM 88 C PHE A 6 -6.744 -4.771 2.073 1.00 0.00 C ATOM 89 O PHE A 6 -7.633 -5.618 2.156 1.00 0.00 O ATOM 90 CB PHE A 6 -6.641 -3.144 0.189 1.00 0.00 C ATOM 91 CG PHE A 6 -6.505 -4.448 -0.601 1.00 0.00 C ATOM 92 CD1 PHE A 6 -7.616 -5.145 -0.958 1.00 0.00 C ATOM 93 CD2 PHE A 6 -5.272 -4.909 -0.944 1.00 0.00 C ATOM 94 CE1 PHE A 6 -7.489 -6.355 -1.692 1.00 0.00 C ATOM 95 CE2 PHE A 6 -5.145 -6.119 -1.676 1.00 0.00 C ATOM 96 CZ PHE A 6 -6.257 -6.816 -2.035 1.00 0.00 C ATOM 0 H PHE A 6 -5.762 -1.725 1.900 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.143 -3.187 1.772 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.366 -2.502 -0.311 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.686 -2.619 0.171 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.595 -4.779 -0.684 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.390 -4.355 -0.660 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.371 -6.909 -1.977 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.166 -6.486 -1.948 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.161 -7.736 -2.593 1.00 0.00 H new ATOM 106 N TYR A 7 -5.465 -4.998 2.334 1.00 0.00 N ATOM 107 CA TYR A 7 -5.008 -6.313 2.751 1.00 0.00 C ATOM 108 C TYR A 7 -5.608 -6.697 4.105 1.00 0.00 C ATOM 109 O TYR A 7 -5.841 -7.874 4.373 1.00 0.00 O ATOM 110 CB TYR A 7 -3.488 -6.205 2.893 1.00 0.00 C ATOM 111 CG TYR A 7 -2.737 -7.488 2.531 1.00 0.00 C ATOM 112 CD1 TYR A 7 -2.516 -7.807 1.207 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.282 -8.326 3.528 1.00 0.00 C ATOM 114 CE1 TYR A 7 -1.808 -9.014 0.865 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.574 -9.533 3.187 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.374 -9.818 1.871 1.00 0.00 C ATOM 117 OH TYR A 7 -0.706 -10.958 1.549 1.00 0.00 O ATOM 0 H TYR A 7 -4.731 -4.293 2.265 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.308 -7.071 2.028 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.131 -5.395 2.257 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.248 -5.933 3.921 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.874 -7.152 0.427 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.457 -8.077 4.564 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.626 -9.274 -0.167 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.210 -10.197 3.958 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.455 -11.433 2.369 1.00 0.00 H new ATOM 127 N GLY A 8 -5.843 -5.681 4.922 1.00 0.00 N ATOM 128 CA GLY A 8 -6.413 -5.897 6.241 1.00 0.00 C ATOM 129 C GLY A 8 -7.920 -6.138 6.155 1.00 0.00 C ATOM 130 O GLY A 8 -8.504 -6.765 7.037 1.00 0.00 O ATOM 0 H GLY A 8 -5.649 -4.705 4.696 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.931 -6.753 6.713 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.215 -5.031 6.873 1.00 0.00 H new ATOM 134 N LEU A 9 -8.509 -5.627 5.083 1.00 0.00 N ATOM 135 CA LEU A 9 -9.938 -5.778 4.870 1.00 0.00 C ATOM 136 C LEU A 9 -10.234 -7.213 4.430 1.00 0.00 C ATOM 137 O LEU A 9 -11.309 -7.743 4.711 1.00 0.00 O ATOM 138 CB LEU A 9 -10.450 -4.717 3.893 1.00 0.00 C ATOM 139 CG LEU A 9 -11.265 -3.578 4.506 1.00 0.00 C ATOM 140 CD1 LEU A 9 -10.367 -2.391 4.863 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.416 -3.169 3.585 1.00 0.00 C ATOM 0 H LEU A 9 -8.022 -5.108 4.353 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.482 -5.610 5.800 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.594 -4.286 3.374 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.063 -5.211 3.140 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.708 -3.937 5.435 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.972 -1.595 5.297 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.614 -2.709 5.584 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.875 -2.023 3.963 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.979 -2.357 4.045 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.015 -2.835 2.628 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.075 -4.023 3.425 1.00 0.00 H new ATOM 153 N MET A 10 -9.263 -7.802 3.748 1.00 0.00 N ATOM 154 CA MET A 10 -9.406 -9.165 3.267 1.00 0.00 C ATOM 155 C MET A 10 -8.887 -10.168 4.299 1.00 0.00 C ATOM 156 O MET A 10 -9.173 -11.361 4.208 1.00 0.00 O ATOM 157 CB MET A 10 -8.629 -9.330 1.959 1.00 0.00 C ATOM 158 CG MET A 10 -7.121 -9.264 2.205 1.00 0.00 C ATOM 159 SD MET A 10 -6.240 -9.806 0.751 1.00 0.00 S ATOM 160 CE MET A 10 -5.603 -11.366 1.338 1.00 0.00 C ATOM 0 H MET A 10 -8.373 -7.360 3.517 1.00 0.00 H new ATOM 0 HA MET A 10 -10.465 -9.361 3.098 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.884 -10.284 1.498 1.00 0.00 H new ATOM 0 HB3 MET A 10 -8.921 -8.549 1.257 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.830 -8.244 2.457 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.855 -9.891 3.056 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.023 -11.843 0.548 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.964 -11.195 2.205 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.432 -12.014 1.621 1.00 0.00 H new TER 170 MET A 10