USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) 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 -2.579 5.288 4.178 1.00 0.00 N ATOM 2 CA ALA A 1 -2.756 4.662 2.880 1.00 0.00 C ATOM 3 C ALA A 1 -3.802 3.551 2.992 1.00 0.00 C ATOM 4 O ALA A 1 -3.618 2.594 3.743 1.00 0.00 O ATOM 5 CB ALA A 1 -1.407 4.144 2.375 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.868 6.044 4.105 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.483 5.692 4.495 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.258 4.577 4.866 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.121 5.386 2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.539 3.674 1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.709 4.976 2.285 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.011 3.413 3.080 1.00 0.00 H new ATOM 11 N LYS A 2 -4.876 3.714 2.235 1.00 0.00 N ATOM 12 CA LYS A 2 -5.952 2.737 2.239 1.00 0.00 C ATOM 13 C LYS A 2 -5.608 1.601 1.275 1.00 0.00 C ATOM 14 O LYS A 2 -6.357 0.633 1.158 1.00 0.00 O ATOM 15 CB LYS A 2 -7.291 3.413 1.941 1.00 0.00 C ATOM 16 CG LYS A 2 -8.422 2.770 2.747 1.00 0.00 C ATOM 17 CD LYS A 2 -9.031 3.770 3.731 1.00 0.00 C ATOM 18 CE LYS A 2 -9.772 3.049 4.859 1.00 0.00 C ATOM 19 NZ LYS A 2 -8.973 3.074 6.104 1.00 0.00 N ATOM 0 H LYS A 2 -5.025 4.509 1.614 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.059 2.293 3.229 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.228 4.475 2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.511 3.339 0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.194 2.405 2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.040 1.906 3.291 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.245 4.397 4.151 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.719 4.431 3.204 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.737 3.525 5.030 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.972 2.017 4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.491 2.580 6.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.062 2.599 5.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.804 4.060 6.388 1.00 0.00 H new ATOM 32 N PHE A 3 -4.473 1.757 0.608 1.00 0.00 N ATOM 33 CA PHE A 3 -4.020 0.757 -0.344 1.00 0.00 C ATOM 34 C PHE A 3 -3.515 -0.496 0.377 1.00 0.00 C ATOM 35 O PHE A 3 -3.759 -1.615 -0.072 1.00 0.00 O ATOM 36 CB PHE A 3 -2.865 1.378 -1.131 1.00 0.00 C ATOM 37 CG PHE A 3 -1.800 0.372 -1.572 1.00 0.00 C ATOM 38 CD1 PHE A 3 -2.123 -0.620 -2.446 1.00 0.00 C ATOM 39 CD2 PHE A 3 -0.532 0.471 -1.092 1.00 0.00 C ATOM 40 CE1 PHE A 3 -1.134 -1.553 -2.855 1.00 0.00 C ATOM 41 CE2 PHE A 3 0.456 -0.463 -1.502 1.00 0.00 C ATOM 42 CZ PHE A 3 0.135 -1.455 -2.375 1.00 0.00 C ATOM 0 H PHE A 3 -3.854 2.561 0.708 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.843 0.463 -0.995 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.267 1.876 -2.013 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.393 2.146 -0.518 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.130 -0.697 -2.828 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.276 1.259 -0.399 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -1.389 -2.341 -3.548 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.463 -0.385 -1.120 1.00 0.00 H new ATOM 0 HZ PHE A 3 0.887 -2.165 -2.687 1.00 0.00 H new ATOM 52 N ASP A 4 -2.822 -0.264 1.482 1.00 0.00 N ATOM 53 CA ASP A 4 -2.280 -1.360 2.268 1.00 0.00 C ATOM 54 C ASP A 4 -3.352 -1.868 3.234 1.00 0.00 C ATOM 55 O ASP A 4 -3.238 -2.968 3.771 1.00 0.00 O ATOM 56 CB ASP A 4 -1.077 -0.902 3.095 1.00 0.00 C ATOM 57 CG ASP A 4 0.288 -1.271 2.511 1.00 0.00 C ATOM 58 OD1 ASP A 4 1.148 -1.831 3.206 1.00 0.00 O ATOM 59 OD2 ASP A 4 0.453 -0.958 1.271 1.00 0.00 O ATOM 0 H ASP A 4 -2.623 0.666 1.852 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.967 -2.146 1.580 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.125 0.181 3.210 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.157 -1.332 4.093 1.00 0.00 H new ATOM 65 N LYS A 5 -4.371 -1.041 3.423 1.00 0.00 N ATOM 66 CA LYS A 5 -5.463 -1.393 4.315 1.00 0.00 C ATOM 67 C LYS A 5 -6.360 -2.427 3.633 1.00 0.00 C ATOM 68 O LYS A 5 -7.126 -3.125 4.296 1.00 0.00 O ATOM 69 CB LYS A 5 -6.209 -0.137 4.769 1.00 0.00 C ATOM 70 CG LYS A 5 -5.354 0.691 5.732 1.00 0.00 C ATOM 71 CD LYS A 5 -5.313 0.048 7.120 1.00 0.00 C ATOM 72 CE LYS A 5 -4.655 0.983 8.136 1.00 0.00 C ATOM 73 NZ LYS A 5 -3.196 0.739 8.196 1.00 0.00 N ATOM 0 H LYS A 5 -4.463 -0.130 2.974 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.078 -1.854 5.224 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.474 0.467 3.901 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.142 -0.420 5.257 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.341 0.781 5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.758 1.701 5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.326 -0.192 7.444 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.762 -0.891 7.074 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.845 2.020 7.861 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.096 0.828 9.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.765 1.382 8.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.020 -0.246 8.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.777 0.909 7.260 1.00 0.00 H new ATOM 86 N PHE A 6 -6.235 -2.495 2.315 1.00 0.00 N ATOM 87 CA PHE A 6 -7.025 -3.432 1.535 1.00 0.00 C ATOM 88 C PHE A 6 -6.772 -4.871 1.988 1.00 0.00 C ATOM 89 O PHE A 6 -7.703 -5.670 2.083 1.00 0.00 O ATOM 90 CB PHE A 6 -6.585 -3.284 0.078 1.00 0.00 C ATOM 91 CG PHE A 6 -6.552 -4.602 -0.700 1.00 0.00 C ATOM 92 CD1 PHE A 6 -7.710 -5.152 -1.152 1.00 0.00 C ATOM 93 CD2 PHE A 6 -5.366 -5.221 -0.938 1.00 0.00 C ATOM 94 CE1 PHE A 6 -7.679 -6.375 -1.874 1.00 0.00 C ATOM 95 CE2 PHE A 6 -5.335 -6.443 -1.660 1.00 0.00 C ATOM 96 CZ PHE A 6 -6.493 -6.994 -2.112 1.00 0.00 C ATOM 0 H PHE A 6 -5.598 -1.916 1.768 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.087 -3.220 1.663 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.261 -2.593 -0.426 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.592 -2.834 0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.652 -4.660 -0.962 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.447 -4.783 -0.578 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.598 -6.813 -2.234 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.392 -6.935 -1.850 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.470 -7.924 -2.660 1.00 0.00 H new ATOM 106 N TYR A 7 -5.506 -5.160 2.256 1.00 0.00 N ATOM 107 CA TYR A 7 -5.118 -6.489 2.696 1.00 0.00 C ATOM 108 C TYR A 7 -5.623 -6.766 4.113 1.00 0.00 C ATOM 109 O TYR A 7 -5.831 -7.919 4.488 1.00 0.00 O ATOM 110 CB TYR A 7 -3.588 -6.502 2.700 1.00 0.00 C ATOM 111 CG TYR A 7 -2.977 -7.839 2.276 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.293 -8.385 1.048 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.109 -8.500 3.121 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.717 -9.642 0.649 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.533 -9.757 2.722 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.866 -10.267 1.506 1.00 0.00 C ATOM 117 OH TYR A 7 -1.322 -11.456 1.129 1.00 0.00 O ATOM 0 H TYR A 7 -4.736 -4.496 2.177 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.540 -7.250 2.039 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.226 -5.721 2.032 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.235 -6.254 3.701 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.973 -7.869 0.386 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.862 -8.074 4.082 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.955 -10.079 -0.309 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.851 -10.284 3.374 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.733 -11.786 1.839 1.00 0.00 H new ATOM 127 N GLY A 8 -5.804 -5.688 4.864 1.00 0.00 N ATOM 128 CA GLY A 8 -6.279 -5.801 6.232 1.00 0.00 C ATOM 129 C GLY A 8 -7.781 -6.090 6.268 1.00 0.00 C ATOM 130 O GLY A 8 -8.277 -6.703 7.213 1.00 0.00 O ATOM 0 H GLY A 8 -5.630 -4.733 4.550 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.739 -6.598 6.744 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.070 -4.877 6.771 1.00 0.00 H new ATOM 134 N LEU A 9 -8.464 -5.636 5.228 1.00 0.00 N ATOM 135 CA LEU A 9 -9.900 -5.838 5.129 1.00 0.00 C ATOM 136 C LEU A 9 -10.176 -7.207 4.504 1.00 0.00 C ATOM 137 O LEU A 9 -11.264 -7.758 4.664 1.00 0.00 O ATOM 138 CB LEU A 9 -10.554 -4.677 4.379 1.00 0.00 C ATOM 139 CG LEU A 9 -11.435 -5.059 3.187 1.00 0.00 C ATOM 140 CD1 LEU A 9 -12.786 -5.602 3.657 1.00 0.00 C ATOM 141 CD2 LEU A 9 -11.595 -3.882 2.223 1.00 0.00 C ATOM 0 H LEU A 9 -8.050 -5.129 4.446 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.353 -5.842 6.120 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.159 -4.109 5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.768 -4.010 4.025 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.939 -5.859 2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -13.393 -5.866 2.791 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.628 -6.487 4.273 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.301 -4.840 4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.225 -4.181 1.385 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.058 -3.045 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.616 -3.581 1.851 1.00 0.00 H new ATOM 153 N MET A 10 -9.172 -7.717 3.806 1.00 0.00 N ATOM 154 CA MET A 10 -9.292 -9.011 3.156 1.00 0.00 C ATOM 155 C MET A 10 -8.958 -10.145 4.127 1.00 0.00 C ATOM 156 O MET A 10 -9.814 -10.580 4.897 1.00 0.00 O ATOM 157 CB MET A 10 -8.345 -9.070 1.956 1.00 0.00 C ATOM 158 CG MET A 10 -8.941 -9.913 0.828 1.00 0.00 C ATOM 159 SD MET A 10 -9.445 -8.858 -0.522 1.00 0.00 S ATOM 160 CE MET A 10 -11.199 -8.765 -0.205 1.00 0.00 C ATOM 0 H MET A 10 -8.271 -7.257 3.676 1.00 0.00 H new ATOM 0 HA MET A 10 -10.322 -9.135 2.823 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.147 -8.061 1.595 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.388 -9.492 2.264 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.207 -10.639 0.479 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.797 -10.478 1.198 1.00 0.00 H new ATOM 0 HE1 MET A 10 -11.673 -8.139 -0.961 1.00 0.00 H new ATOM 0 HE2 MET A 10 -11.629 -9.766 -0.241 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.368 -8.333 0.781 1.00 0.00 H new TER 170 MET A 10