USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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 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 11 N LYS A 2 -4.635 3.657 2.379 1.00 0.00 N ATOM 12 CA LYS A 2 -5.862 2.906 2.178 1.00 0.00 C ATOM 13 C LYS A 2 -5.560 1.654 1.352 1.00 0.00 C ATOM 14 O LYS A 2 -6.229 0.632 1.500 1.00 0.00 O ATOM 15 CB LYS A 2 -6.943 3.800 1.566 1.00 0.00 C ATOM 16 CG LYS A 2 -6.639 4.100 0.096 1.00 0.00 C ATOM 17 CD LYS A 2 -5.810 5.378 -0.042 1.00 0.00 C ATOM 18 CE LYS A 2 -6.480 6.367 -0.998 1.00 0.00 C ATOM 19 NZ LYS A 2 -5.672 7.600 -1.118 1.00 0.00 N ATOM 0 HA LYS A 2 -6.263 2.569 3.134 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.914 3.311 1.648 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.008 4.733 2.125 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.099 3.262 -0.346 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.572 4.206 -0.458 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.684 5.841 0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.813 5.131 -0.408 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.602 5.908 -1.979 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.478 6.613 -0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.141 8.260 -1.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.578 8.046 -0.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.728 7.362 -1.485 1.00 0.00 H new ATOM 32 N PHE A 3 -4.552 1.775 0.501 1.00 0.00 N ATOM 33 CA PHE A 3 -4.152 0.665 -0.348 1.00 0.00 C ATOM 34 C PHE A 3 -3.584 -0.486 0.485 1.00 0.00 C ATOM 35 O PHE A 3 -3.689 -1.648 0.097 1.00 0.00 O ATOM 36 CB PHE A 3 -3.062 1.188 -1.285 1.00 0.00 C ATOM 37 CG PHE A 3 -3.584 1.668 -2.640 1.00 0.00 C ATOM 38 CD1 PHE A 3 -4.273 2.838 -2.728 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.360 0.925 -3.757 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.758 3.283 -3.986 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.844 1.371 -5.015 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.533 2.541 -5.103 1.00 0.00 C ATOM 0 H PHE A 3 -4.000 2.624 0.381 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.014 0.288 -0.898 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.541 2.011 -0.796 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.328 0.399 -1.449 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.451 3.428 -1.841 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.814 -0.004 -3.687 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.306 4.211 -4.056 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.665 0.782 -5.902 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.901 2.880 -6.060 1.00 0.00 H new ATOM 52 N ASP A 4 -2.994 -0.122 1.614 1.00 0.00 N ATOM 53 CA ASP A 4 -2.409 -1.110 2.505 1.00 0.00 C ATOM 54 C ASP A 4 -3.494 -1.661 3.432 1.00 0.00 C ATOM 55 O ASP A 4 -3.352 -2.753 3.980 1.00 0.00 O ATOM 56 CB ASP A 4 -1.316 -0.486 3.376 1.00 0.00 C ATOM 57 CG ASP A 4 -1.820 0.234 4.629 1.00 0.00 C ATOM 58 OD1 ASP A 4 -1.665 1.456 4.768 1.00 0.00 O ATOM 59 OD2 ASP A 4 -2.399 -0.524 5.497 1.00 0.00 O ATOM 0 H ASP A 4 -2.908 0.843 1.932 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.976 -1.902 1.893 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.623 -1.270 3.680 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.750 0.222 2.771 1.00 0.00 H new ATOM 65 N LYS A 5 -4.556 -0.881 3.578 1.00 0.00 N ATOM 66 CA LYS A 5 -5.665 -1.279 4.428 1.00 0.00 C ATOM 67 C LYS A 5 -6.488 -2.354 3.716 1.00 0.00 C ATOM 68 O LYS A 5 -7.183 -3.138 4.362 1.00 0.00 O ATOM 69 CB LYS A 5 -6.482 -0.056 4.848 1.00 0.00 C ATOM 70 CG LYS A 5 -5.904 0.583 6.112 1.00 0.00 C ATOM 71 CD LYS A 5 -6.732 0.213 7.343 1.00 0.00 C ATOM 72 CE LYS A 5 -7.608 1.385 7.789 1.00 0.00 C ATOM 73 NZ LYS A 5 -9.022 1.144 7.425 1.00 0.00 N ATOM 0 H LYS A 5 -4.671 0.024 3.122 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.297 -1.721 5.354 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.492 0.674 4.039 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.517 -0.349 5.025 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.874 0.255 6.251 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.881 1.667 5.998 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.360 -0.649 7.117 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.069 -0.080 8.157 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.522 1.521 8.867 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.258 2.306 7.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.602 1.949 7.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.102 1.037 6.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.357 0.276 7.890 1.00 0.00 H new ATOM 86 N PHE A 6 -6.382 -2.358 2.396 1.00 0.00 N ATOM 87 CA PHE A 6 -7.108 -3.324 1.590 1.00 0.00 C ATOM 88 C PHE A 6 -6.779 -4.755 2.021 1.00 0.00 C ATOM 89 O PHE A 6 -7.665 -5.606 2.086 1.00 0.00 O ATOM 90 CB PHE A 6 -6.659 -3.125 0.141 1.00 0.00 C ATOM 91 CG PHE A 6 -6.514 -4.427 -0.651 1.00 0.00 C ATOM 92 CD1 PHE A 6 -7.581 -4.934 -1.325 1.00 0.00 C ATOM 93 CD2 PHE A 6 -5.320 -5.075 -0.680 1.00 0.00 C ATOM 94 CE1 PHE A 6 -7.448 -6.142 -2.059 1.00 0.00 C ATOM 95 CE2 PHE A 6 -5.187 -6.283 -1.415 1.00 0.00 C ATOM 96 CZ PHE A 6 -6.253 -6.792 -2.089 1.00 0.00 C ATOM 0 H PHE A 6 -5.804 -1.707 1.864 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.181 -3.175 1.708 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.378 -2.482 -0.366 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.703 -2.601 0.136 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.529 -4.418 -1.302 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.473 -4.672 -0.145 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.295 -6.545 -2.594 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.238 -6.798 -1.439 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.151 -7.711 -2.647 1.00 0.00 H new ATOM 106 N TYR A 7 -5.504 -4.976 2.303 1.00 0.00 N ATOM 107 CA TYR A 7 -5.048 -6.288 2.726 1.00 0.00 C ATOM 108 C TYR A 7 -5.556 -6.619 4.131 1.00 0.00 C ATOM 109 O TYR A 7 -5.705 -7.789 4.482 1.00 0.00 O ATOM 110 CB TYR A 7 -3.520 -6.215 2.754 1.00 0.00 C ATOM 111 CG TYR A 7 -2.827 -7.508 2.318 1.00 0.00 C ATOM 112 CD1 TYR A 7 -3.111 -8.695 2.963 1.00 0.00 C ATOM 113 CD2 TYR A 7 -1.918 -7.488 1.281 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.460 -9.912 2.553 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.265 -8.705 0.870 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.569 -9.856 1.528 1.00 0.00 C ATOM 117 OH TYR A 7 -0.952 -11.005 1.140 1.00 0.00 O ATOM 0 H TYR A 7 -4.772 -4.268 2.247 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.418 -7.059 2.050 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.193 -5.403 2.104 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.197 -5.965 3.764 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.822 -8.711 3.776 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.695 -6.559 0.777 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.675 -10.847 3.048 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.552 -8.703 0.059 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.343 -10.814 0.396 1.00 0.00 H new ATOM 127 N GLY A 8 -5.809 -5.568 4.897 1.00 0.00 N ATOM 128 CA GLY A 8 -6.296 -5.732 6.256 1.00 0.00 C ATOM 129 C GLY A 8 -7.781 -6.106 6.264 1.00 0.00 C ATOM 130 O GLY A 8 -8.254 -6.762 7.190 1.00 0.00 O ATOM 0 H GLY A 8 -5.686 -4.599 4.602 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.719 -6.506 6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.147 -4.808 6.814 1.00 0.00 H new ATOM 134 N LEU A 9 -8.472 -5.672 5.221 1.00 0.00 N ATOM 135 CA LEU A 9 -9.893 -5.954 5.096 1.00 0.00 C ATOM 136 C LEU A 9 -10.081 -7.324 4.443 1.00 0.00 C ATOM 137 O LEU A 9 -11.139 -7.938 4.576 1.00 0.00 O ATOM 138 CB LEU A 9 -10.601 -4.817 4.355 1.00 0.00 C ATOM 139 CG LEU A 9 -11.313 -3.786 5.233 1.00 0.00 C ATOM 140 CD1 LEU A 9 -10.483 -2.507 5.360 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.724 -3.504 4.714 1.00 0.00 C ATOM 0 H LEU A 9 -8.076 -5.128 4.455 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.360 -6.003 6.080 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.866 -4.297 3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.333 -5.253 3.675 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.416 -4.204 6.234 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.012 -1.791 5.989 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.519 -2.742 5.810 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.326 -2.075 4.371 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.208 -2.768 5.356 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.667 -3.116 3.697 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.304 -4.427 4.718 1.00 0.00 H new ATOM 153 N MET A 10 -9.040 -7.763 3.752 1.00 0.00 N ATOM 154 CA MET A 10 -9.078 -9.050 3.078 1.00 0.00 C ATOM 155 C MET A 10 -8.985 -10.198 4.085 1.00 0.00 C ATOM 156 O MET A 10 -9.978 -10.869 4.361 1.00 0.00 O ATOM 157 CB MET A 10 -7.916 -9.143 2.088 1.00 0.00 C ATOM 158 CG MET A 10 -8.345 -8.679 0.694 1.00 0.00 C ATOM 159 SD MET A 10 -7.749 -9.824 -0.539 1.00 0.00 S ATOM 160 CE MET A 10 -9.290 -10.579 -1.030 1.00 0.00 C ATOM 0 H MET A 10 -8.165 -7.251 3.644 1.00 0.00 H new ATOM 0 HA MET A 10 -10.026 -9.133 2.547 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.085 -8.532 2.439 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.557 -10.171 2.039 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.432 -8.609 0.643 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.952 -7.682 0.496 1.00 0.00 H new ATOM 0 HE1 MET A 10 -9.100 -11.326 -1.801 1.00 0.00 H new ATOM 0 HE2 MET A 10 -9.752 -11.058 -0.167 1.00 0.00 H new ATOM 0 HE3 MET A 10 -9.961 -9.815 -1.423 1.00 0.00 H new