USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.95 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 2.374 -7.254 1.242 1.00 0.00 N ATOM 14 CA ILE A 2 3.136 -7.737 0.097 1.00 0.00 C ATOM 15 C ILE A 2 4.636 -7.619 0.346 1.00 0.00 C ATOM 16 O ILE A 2 5.396 -8.547 0.073 1.00 0.00 O ATOM 17 CB ILE A 2 2.777 -6.962 -1.185 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.280 -7.078 -1.475 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.592 -7.479 -2.361 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.527 -5.778 -1.297 1.00 0.00 C ATOM 0 HA ILE A 2 2.874 -8.786 -0.037 1.00 0.00 H new ATOM 0 HB ILE A 2 3.018 -5.909 -1.036 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.143 -7.431 -2.497 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.848 -7.832 -0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.328 -6.922 -3.260 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.654 -7.349 -2.153 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.379 -8.537 -2.514 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.528 -5.935 -1.520 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.634 -5.434 -0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.933 -5.027 -1.975 1.00 0.00 H new ATOM 32 N GLY A 3 5.055 -6.471 0.869 1.00 0.00 N ATOM 33 CA GLY A 3 6.462 -6.253 1.149 1.00 0.00 C ATOM 34 C GLY A 3 6.689 -5.137 2.149 1.00 0.00 C ATOM 35 O GLY A 3 7.188 -4.069 1.796 1.00 0.00 O ATOM 0 H GLY A 3 4.445 -5.688 1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.900 -7.175 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.981 -6.016 0.221 1.00 0.00 H new ATOM 39 N MET A 4 6.321 -5.384 3.402 1.00 0.00 N ATOM 40 CA MET A 4 6.486 -4.391 4.457 1.00 0.00 C ATOM 41 C MET A 4 7.914 -4.401 4.993 1.00 0.00 C ATOM 42 O MET A 4 8.335 -3.472 5.682 1.00 0.00 O ATOM 43 CB MET A 4 5.500 -4.656 5.596 1.00 0.00 C ATOM 44 CG MET A 4 4.657 -3.445 5.964 1.00 0.00 C ATOM 45 SD MET A 4 3.595 -2.901 4.612 1.00 0.00 S ATOM 46 CE MET A 4 2.746 -1.525 5.382 1.00 0.00 C ATOM 0 H MET A 4 5.907 -6.263 3.711 1.00 0.00 H new ATOM 0 HA MET A 4 6.282 -3.408 4.032 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.840 -5.475 5.311 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.053 -4.984 6.476 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.041 -3.686 6.830 1.00 0.00 H new ATOM 0 HG3 MET A 4 5.313 -2.626 6.257 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.051 -1.081 4.669 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.195 -1.879 6.254 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.474 -0.776 5.693 1.00 0.00 H new ATOM 56 N GLY A 5 8.655 -5.458 4.673 1.00 0.00 N ATOM 57 CA GLY A 5 10.027 -5.568 5.132 1.00 0.00 C ATOM 58 C GLY A 5 10.973 -4.678 4.350 1.00 0.00 C ATOM 59 O GLY A 5 12.080 -4.388 4.803 1.00 0.00 O ATOM 0 H GLY A 5 8.329 -6.240 4.104 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.076 -5.305 6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.354 -6.604 5.046 1.00 0.00 H new ATOM 63 N VAL A 6 10.538 -4.246 3.171 1.00 0.00 N ATOM 64 CA VAL A 6 11.354 -3.384 2.324 1.00 0.00 C ATOM 65 C VAL A 6 11.220 -1.922 2.736 1.00 0.00 C ATOM 66 O VAL A 6 12.159 -1.138 2.597 1.00 0.00 O ATOM 67 CB VAL A 6 10.965 -3.525 0.840 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.681 -2.763 0.549 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.096 -3.042 -0.054 1.00 0.00 C ATOM 0 H VAL A 6 9.625 -4.479 2.780 1.00 0.00 H new ATOM 0 HA VAL A 6 12.389 -3.701 2.453 1.00 0.00 H new ATOM 0 HB VAL A 6 10.789 -4.579 0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.422 -2.874 -0.504 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.874 -3.161 1.165 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.825 -1.707 0.777 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.805 -3.149 -1.099 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.306 -1.994 0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.989 -3.637 0.136 1.00 0.00 H new ATOM 79 N THR A 7 10.046 -1.561 3.245 1.00 0.00 N ATOM 80 CA THR A 7 9.788 -0.194 3.677 1.00 0.00 C ATOM 81 C THR A 7 10.391 0.071 5.052 1.00 0.00 C ATOM 82 O THR A 7 10.914 1.154 5.313 1.00 0.00 O ATOM 83 CB THR A 7 8.278 0.106 3.724 1.00 0.00 C ATOM 84 OG1 THR A 7 8.047 1.356 4.382 1.00 0.00 O ATOM 85 CG2 THR A 7 7.530 -1.001 4.451 1.00 0.00 C ATOM 0 H THR A 7 9.259 -2.198 3.368 1.00 0.00 H new ATOM 0 HA THR A 7 10.258 0.462 2.945 1.00 0.00 H new ATOM 0 HB THR A 7 7.909 0.162 2.700 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.085 1.540 4.406 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.465 -0.768 4.472 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.684 -1.947 3.931 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.904 -1.083 5.472 1.00 0.00 H new ATOM 93 N TYR A 8 10.314 -0.925 5.928 1.00 0.00 N ATOM 94 CA TYR A 8 10.850 -0.798 7.278 1.00 0.00 C ATOM 95 C TYR A 8 12.375 -0.799 7.260 1.00 0.00 C ATOM 96 O TYR A 8 13.020 -0.443 8.248 1.00 0.00 O ATOM 97 CB TYR A 8 10.339 -1.937 8.161 1.00 0.00 C ATOM 98 CG TYR A 8 10.635 -1.744 9.631 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.836 -2.176 10.181 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.714 -1.130 10.471 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.111 -2.002 11.523 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.981 -0.950 11.814 1.00 0.00 C ATOM 103 CZ TYR A 8 11.181 -1.388 12.336 1.00 0.00 C ATOM 104 OH TYR A 8 11.450 -1.212 13.674 1.00 0.00 O ATOM 0 H TYR A 8 9.886 -1.829 5.727 1.00 0.00 H new ATOM 0 HA TYR A 8 10.510 0.152 7.689 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.262 -2.035 8.026 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.788 -2.873 7.828 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.567 -2.656 9.548 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.773 -0.788 10.067 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.049 -2.345 11.934 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.255 -0.469 12.452 1.00 0.00 H new ATOM 0 HH TYR A 8 10.692 -0.763 14.104 1.00 0.00 H new ATOM 114 N LEU A 9 12.947 -1.200 6.130 1.00 0.00 N ATOM 115 CA LEU A 9 14.398 -1.247 5.981 1.00 0.00 C ATOM 116 C LEU A 9 14.882 -0.160 5.027 1.00 0.00 C ATOM 117 O LEU A 9 16.008 0.324 5.143 1.00 0.00 O ATOM 118 CB LEU A 9 14.833 -2.621 5.470 1.00 0.00 C ATOM 119 CG LEU A 9 15.455 -3.557 6.507 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.806 -4.895 5.877 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.689 -2.918 7.129 1.00 0.00 C ATOM 0 H LEU A 9 12.429 -1.497 5.303 1.00 0.00 H new ATOM 0 HA LEU A 9 14.846 -1.072 6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.964 -3.117 5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.552 -2.476 4.664 1.00 0.00 H new ATOM 0 HG LEU A 9 14.723 -3.732 7.296 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.247 -5.547 6.630 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.903 -5.358 5.480 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.520 -4.740 5.068 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.119 -3.598 7.865 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.424 -2.713 6.351 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.408 -1.985 7.618 1.00 0.00 H new ATOM 133 N ALA A 10 14.024 0.221 4.087 1.00 0.00 N ATOM 134 CA ALA A 10 14.363 1.254 3.116 1.00 0.00 C ATOM 135 C ALA A 10 13.725 2.588 3.488 1.00 0.00 C ATOM 136 O ALA A 10 14.418 3.589 3.672 1.00 0.00 O ATOM 137 CB ALA A 10 13.929 0.830 1.721 1.00 0.00 C ATOM 0 H ALA A 10 13.088 -0.170 3.977 1.00 0.00 H new ATOM 0 HA ALA A 10 15.445 1.384 3.124 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.188 1.611 1.006 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.436 -0.095 1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.851 0.670 1.708 1.00 0.00 H new ATOM 143 N LEU A 11 12.401 2.595 3.597 1.00 0.00 N ATOM 144 CA LEU A 11 11.669 3.807 3.946 1.00 0.00 C ATOM 145 C LEU A 11 11.922 4.196 5.400 1.00 0.00 C ATOM 146 O LEU A 11 11.577 5.298 5.827 1.00 0.00 O ATOM 147 CB LEU A 11 10.170 3.606 3.714 1.00 0.00 C ATOM 148 CG LEU A 11 9.684 3.788 2.275 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.199 3.475 2.170 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.969 5.202 1.791 1.00 0.00 C ATOM 0 H LEU A 11 11.813 1.775 3.449 1.00 0.00 H new ATOM 0 HA LEU A 11 12.025 4.614 3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.903 2.601 4.042 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.627 4.304 4.351 1.00 0.00 H new ATOM 0 HG LEU A 11 10.227 3.091 1.637 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.871 3.610 1.139 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.022 2.444 2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.639 4.147 2.820 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.617 5.314 0.766 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.453 5.917 2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.042 5.390 1.828 1.00 0.00 H new ATOM 162 N LEU A 12 12.527 3.285 6.153 1.00 0.00 N ATOM 163 CA LEU A 12 12.829 3.533 7.559 1.00 0.00 C ATOM 164 C LEU A 12 14.314 3.821 7.754 1.00 0.00 C ATOM 165 O LEU A 12 14.692 4.666 8.565 1.00 0.00 O ATOM 166 CB LEU A 12 12.414 2.332 8.410 1.00 0.00 C ATOM 167 CG LEU A 12 11.394 2.611 9.513 1.00 0.00 C ATOM 168 CD1 LEU A 12 9.978 2.415 8.994 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.651 1.716 10.717 1.00 0.00 C ATOM 0 H LEU A 12 12.818 2.368 5.814 1.00 0.00 H new ATOM 0 HA LEU A 12 12.263 4.408 7.878 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.004 1.568 7.749 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.309 1.911 8.868 1.00 0.00 H new ATOM 0 HG LEU A 12 11.503 3.649 9.827 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.266 2.618 9.794 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.797 3.098 8.164 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.855 1.388 8.651 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.915 1.929 11.492 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.571 0.671 10.417 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.652 1.906 11.105 1.00 0.00 H new ATOM 181 N ALA A 13 15.153 3.112 7.005 1.00 0.00 N ATOM 182 CA ALA A 13 16.596 3.294 7.092 1.00 0.00 C ATOM 183 C ALA A 13 17.119 4.108 5.914 1.00 0.00 C ATOM 184 O ALA A 13 17.682 5.188 6.094 1.00 0.00 O ATOM 185 CB ALA A 13 17.295 1.945 7.156 1.00 0.00 C ATOM 0 H ALA A 13 14.857 2.406 6.331 1.00 0.00 H new ATOM 0 HA ALA A 13 16.813 3.847 8.006 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.373 2.096 7.221 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.952 1.399 8.035 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.062 1.372 6.259 1.00 0.00 H new ATOM 191 N ALA A 14 16.930 3.583 4.707 1.00 0.00 N ATOM 192 CA ALA A 14 17.382 4.262 3.499 1.00 0.00 C ATOM 193 C ALA A 14 16.836 5.685 3.432 1.00 0.00 C ATOM 194 O ALA A 14 17.396 6.544 2.750 1.00 0.00 O ATOM 195 CB ALA A 14 16.965 3.477 2.265 1.00 0.00 C ATOM 0 H ALA A 14 16.467 2.690 4.540 1.00 0.00 H new ATOM 0 HA ALA A 14 18.470 4.319 3.530 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.309 3.996 1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.408 2.482 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.879 3.390 2.239 1.00 0.00 H new ATOM 201 N PHE A 15 15.741 5.927 4.144 1.00 0.00 N ATOM 202 CA PHE A 15 15.118 7.246 4.164 1.00 0.00 C ATOM 203 C PHE A 15 16.018 8.262 4.862 1.00 0.00 C ATOM 204 O PHE A 15 15.951 9.460 4.588 1.00 0.00 O ATOM 205 CB PHE A 15 13.761 7.182 4.866 1.00 0.00 C ATOM 206 CG PHE A 15 12.781 8.207 4.371 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.199 8.081 3.119 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.441 9.297 5.157 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.297 9.022 2.661 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.539 10.240 4.703 1.00 0.00 C ATOM 211 CZ PHE A 15 10.967 10.104 3.453 1.00 0.00 C ATOM 0 H PHE A 15 15.266 5.228 4.715 1.00 0.00 H new ATOM 0 HA PHE A 15 14.970 7.566 3.133 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.336 6.188 4.728 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.908 7.319 5.937 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.454 7.237 2.494 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.886 9.410 6.135 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.850 8.911 1.684 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.281 11.084 5.326 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.264 10.842 3.096 1.00 0.00 H new ATOM 221 N LYS A 16 16.859 7.773 5.767 1.00 0.00 N ATOM 222 CA LYS A 16 17.774 8.636 6.506 1.00 0.00 C ATOM 223 C LYS A 16 18.924 9.098 5.617 1.00 0.00 C ATOM 224 O LYS A 16 20.054 8.630 5.754 1.00 0.00 O ATOM 225 CB LYS A 16 18.325 7.900 7.730 1.00 0.00 C ATOM 226 CG LYS A 16 17.337 7.808 8.880 1.00 0.00 C ATOM 227 CD LYS A 16 16.942 6.368 9.162 1.00 0.00 C ATOM 228 CE LYS A 16 17.847 5.737 10.209 1.00 0.00 C ATOM 229 NZ LYS A 16 17.158 4.646 10.953 1.00 0.00 N ATOM 0 H LYS A 16 16.926 6.784 6.007 1.00 0.00 H new ATOM 0 HA LYS A 16 17.219 9.514 6.837 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.621 6.893 7.435 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.225 8.409 8.075 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.777 8.247 9.775 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.447 8.391 8.644 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.908 6.334 9.505 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.991 5.789 8.240 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.739 5.340 9.726 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.179 6.502 10.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.808 4.242 11.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.320 5.030 11.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.864 3.904 10.287 1.00 0.00 H new