USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -156:sc= -0.121 (180deg=-0.834) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 14.138 0.329 10.774 1.00 0.00 N ATOM 23 CA LEU A 2 15.082 -0.622 11.342 1.00 0.00 C ATOM 24 C LEU A 2 16.194 -0.872 10.337 1.00 0.00 C ATOM 25 O LEU A 2 17.373 -0.945 10.701 1.00 0.00 O ATOM 26 CB LEU A 2 14.395 -1.947 11.758 1.00 0.00 C ATOM 27 CG LEU A 2 13.612 -1.845 13.085 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.205 -1.251 12.938 1.00 0.00 C ATOM 29 CD2 LEU A 2 13.484 -3.221 13.753 1.00 0.00 C ATOM 0 HA LEU A 2 15.501 -0.196 12.253 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.713 -2.258 10.966 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.152 -2.726 11.851 1.00 0.00 H new ATOM 0 HG LEU A 2 14.197 -1.163 13.702 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.722 -1.214 13.914 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.276 -0.243 12.530 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.616 -1.874 12.265 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.929 -3.122 14.686 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.955 -3.902 13.086 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.477 -3.618 13.962 1.00 0.00 H new ATOM 41 N GLY A 3 15.888 -0.899 9.026 1.00 0.00 N ATOM 42 CA GLY A 3 16.880 -1.209 7.991 1.00 0.00 C ATOM 43 C GLY A 3 17.925 -0.145 7.778 1.00 0.00 C ATOM 44 O GLY A 3 19.005 -0.412 7.252 1.00 0.00 O ATOM 0 H GLY A 3 14.955 -0.708 8.662 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.380 -2.141 8.254 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.360 -1.381 7.049 1.00 0.00 H new ATOM 48 N THR A 4 17.648 1.109 8.209 1.00 0.00 N ATOM 49 CA THR A 4 18.593 2.214 8.065 1.00 0.00 C ATOM 50 C THR A 4 19.800 2.065 8.970 1.00 0.00 C ATOM 51 O THR A 4 20.941 2.087 8.523 1.00 0.00 O ATOM 52 CB THR A 4 17.958 3.569 8.375 1.00 0.00 C ATOM 53 OG1 THR A 4 16.821 3.788 7.551 1.00 0.00 O ATOM 54 CG2 THR A 4 18.913 4.733 8.071 1.00 0.00 C ATOM 0 H THR A 4 16.771 1.369 8.660 1.00 0.00 H new ATOM 0 HA THR A 4 18.902 2.177 7.020 1.00 0.00 H new ATOM 0 HB THR A 4 17.702 3.542 9.434 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.426 4.659 7.764 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.422 5.677 8.306 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.814 4.632 8.677 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.182 4.716 7.015 1.00 0.00 H new ATOM 62 N ILE A 5 19.575 1.834 10.280 1.00 0.00 N ATOM 63 CA ILE A 5 20.632 1.725 11.284 1.00 0.00 C ATOM 64 C ILE A 5 21.397 0.421 11.084 1.00 0.00 C ATOM 65 O ILE A 5 22.616 0.347 11.238 1.00 0.00 O ATOM 66 CB ILE A 5 20.078 1.876 12.702 1.00 0.00 C ATOM 67 CG1 ILE A 5 19.203 3.151 12.841 1.00 0.00 C ATOM 68 CG2 ILE A 5 21.245 1.937 13.715 1.00 0.00 C ATOM 69 CD1 ILE A 5 18.169 3.032 13.969 1.00 0.00 C ATOM 0 H ILE A 5 18.638 1.718 10.667 1.00 0.00 H new ATOM 0 HA ILE A 5 21.336 2.547 11.153 1.00 0.00 H new ATOM 0 HB ILE A 5 19.449 1.010 12.909 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.846 4.010 13.031 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.688 3.340 11.899 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.846 2.045 14.724 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.830 1.019 13.652 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.883 2.790 13.484 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.583 3.950 14.024 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.506 2.190 13.768 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.682 2.872 14.917 1.00 0.00 H new ATOM 81 N LEU A 6 20.674 -0.639 10.679 1.00 0.00 N ATOM 82 CA LEU A 6 21.190 -1.963 10.378 1.00 0.00 C ATOM 83 C LEU A 6 22.213 -1.984 9.241 1.00 0.00 C ATOM 84 O LEU A 6 23.250 -2.647 9.338 1.00 0.00 O ATOM 85 CB LEU A 6 19.977 -2.870 10.060 1.00 0.00 C ATOM 86 CG LEU A 6 20.140 -4.379 10.310 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.776 -4.991 10.659 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.751 -5.118 9.106 1.00 0.00 C ATOM 0 H LEU A 6 19.664 -0.580 10.550 1.00 0.00 H new ATOM 0 HA LEU A 6 21.740 -2.328 11.245 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.130 -2.520 10.650 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.715 -2.728 9.011 1.00 0.00 H new ATOM 0 HG LEU A 6 20.833 -4.498 11.143 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.892 -6.060 10.836 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.383 -4.515 11.557 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.084 -4.833 9.832 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.843 -6.179 9.339 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.106 -4.992 8.236 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.737 -4.707 8.889 1.00 0.00 H new ATOM 100 N GLY A 7 21.969 -1.229 8.136 1.00 0.00 N ATOM 101 CA GLY A 7 22.923 -1.100 7.038 1.00 0.00 C ATOM 102 C GLY A 7 24.125 -0.253 7.366 1.00 0.00 C ATOM 103 O GLY A 7 25.236 -0.510 6.921 1.00 0.00 O ATOM 0 H GLY A 7 21.107 -0.702 7.997 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.261 -2.094 6.745 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.413 -0.670 6.176 1.00 0.00 H new ATOM 107 N LEU A 8 23.947 0.773 8.220 1.00 0.00 N ATOM 108 CA LEU A 8 25.000 1.701 8.587 1.00 0.00 C ATOM 109 C LEU A 8 26.045 1.093 9.504 1.00 0.00 C ATOM 110 O LEU A 8 27.146 1.619 9.624 1.00 0.00 O ATOM 111 CB LEU A 8 24.403 2.938 9.288 1.00 0.00 C ATOM 112 CG LEU A 8 23.589 3.836 8.340 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.710 4.794 9.162 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.485 4.526 7.299 1.00 0.00 C ATOM 0 H LEU A 8 23.054 0.971 8.672 1.00 0.00 H new ATOM 0 HA LEU A 8 25.491 1.977 7.654 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.763 2.610 10.107 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.210 3.523 9.729 1.00 0.00 H new ATOM 0 HG LEU A 8 22.911 3.223 7.746 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.135 5.429 8.488 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.029 4.217 9.787 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.343 5.416 9.794 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.873 5.151 6.649 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.223 5.146 7.808 1.00 0.00 H new ATOM 0 HD23 LEU A 8 24.996 3.771 6.701 1.00 0.00 H new ATOM 126 N LEU A 9 25.728 -0.042 10.150 1.00 0.00 N ATOM 127 CA LEU A 9 26.653 -0.741 11.017 1.00 0.00 C ATOM 128 C LEU A 9 27.441 -1.799 10.255 1.00 0.00 C ATOM 129 O LEU A 9 28.286 -2.509 10.792 1.00 0.00 O ATOM 130 CB LEU A 9 25.827 -1.421 12.138 1.00 0.00 C ATOM 131 CG LEU A 9 26.622 -1.726 13.413 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.824 -0.462 14.256 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.925 -2.819 14.237 1.00 0.00 C ATOM 0 H LEU A 9 24.815 -0.491 10.076 1.00 0.00 H new ATOM 0 HA LEU A 9 27.369 -0.029 11.428 1.00 0.00 H new ATOM 0 HB2 LEU A 9 24.986 -0.777 12.394 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.411 -2.352 11.752 1.00 0.00 H new ATOM 0 HG LEU A 9 27.605 -2.091 13.115 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.391 -0.710 15.153 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.371 0.280 13.674 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.853 -0.056 14.541 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.505 -3.021 15.138 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.926 -2.483 14.516 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.849 -3.730 13.643 1.00 0.00 H new ATOM 145 N LYS A 10 27.174 -1.945 8.945 1.00 0.00 N ATOM 146 CA LYS A 10 27.782 -2.983 8.124 1.00 0.00 C ATOM 147 C LYS A 10 28.738 -2.413 7.083 1.00 0.00 C ATOM 148 O LYS A 10 29.267 -3.160 6.259 1.00 0.00 O ATOM 149 CB LYS A 10 26.661 -3.773 7.415 1.00 0.00 C ATOM 150 CG LYS A 10 25.885 -4.623 8.418 1.00 0.00 C ATOM 151 CD LYS A 10 24.743 -5.413 7.759 1.00 0.00 C ATOM 152 CE LYS A 10 24.047 -6.354 8.743 1.00 0.00 C ATOM 153 NZ LYS A 10 25.061 -7.255 9.321 1.00 0.00 N ATOM 0 H LYS A 10 26.529 -1.342 8.435 1.00 0.00 H new ATOM 0 HA LYS A 10 28.365 -3.632 8.777 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.983 -3.082 6.914 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.091 -4.413 6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.568 -5.317 8.907 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.475 -3.978 9.196 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.013 -4.717 7.347 1.00 0.00 H new ATOM 0 HD3 LYS A 10 25.139 -5.991 6.924 1.00 0.00 H new ATOM 0 HE2 LYS A 10 23.554 -5.783 9.530 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.273 -6.930 8.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 24.602 -8.127 9.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 25.769 -7.491 8.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.528 -6.784 10.122 1.00 0.00 H new ATOM 167 N GLY A 11 28.973 -1.094 7.106 1.00 0.00 N ATOM 168 CA GLY A 11 29.868 -0.413 6.174 1.00 0.00 C ATOM 169 C GLY A 11 31.019 0.316 6.823 1.00 0.00 C ATOM 170 O GLY A 11 31.525 1.271 6.249 1.00 0.00 O ATOM 0 H GLY A 11 28.539 -0.466 7.783 1.00 0.00 H new ATOM 0 HA2 GLY A 11 30.269 -1.147 5.475 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.287 0.301 5.590 1.00 0.00 H new ATOM 174 N LEU A 12 31.404 -0.068 8.067 1.00 0.00 N ATOM 175 CA LEU A 12 32.255 0.764 8.904 1.00 0.00 C ATOM 176 C LEU A 12 33.631 0.171 9.312 1.00 0.00 C ATOM 177 O LEU A 12 34.513 -0.118 8.466 1.00 0.00 O ATOM 178 CB LEU A 12 31.453 1.145 10.189 1.00 0.00 C ATOM 179 CG LEU A 12 30.448 2.308 10.039 1.00 0.00 C ATOM 180 CD1 LEU A 12 29.725 2.519 11.376 1.00 0.00 C ATOM 181 CD2 LEU A 12 31.125 3.613 9.594 1.00 0.00 C ATOM 0 H LEU A 12 31.130 -0.951 8.497 1.00 0.00 H new ATOM 0 HA LEU A 12 32.512 1.624 8.286 1.00 0.00 H new ATOM 0 HB2 LEU A 12 30.910 0.263 10.529 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.164 1.404 10.974 1.00 0.00 H new ATOM 0 HG LEU A 12 29.735 2.039 9.259 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.013 3.339 11.279 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.194 1.608 11.650 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.454 2.761 12.150 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.375 4.399 9.503 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.871 3.906 10.333 1.00 0.00 H new ATOM 0 HD23 LEU A 12 31.610 3.461 8.630 1.00 0.00 H new