USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=3 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= -1.94 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -111:sc=-0.00688 (180deg=-0.184) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 2.354 -7.005 1.109 1.00 0.00 N ATOM 14 CA ILE A 2 3.128 -7.718 0.100 1.00 0.00 C ATOM 15 C ILE A 2 4.623 -7.620 0.384 1.00 0.00 C ATOM 16 O ILE A 2 5.365 -8.584 0.202 1.00 0.00 O ATOM 17 CB ILE A 2 2.848 -7.173 -1.313 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.356 -7.271 -1.635 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.670 -7.931 -2.345 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.749 -5.962 -2.090 1.00 0.00 C ATOM 0 HA ILE A 2 2.820 -8.763 0.145 1.00 0.00 H new ATOM 0 HB ILE A 2 3.139 -6.123 -1.346 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.209 -8.020 -2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.824 -7.621 -0.750 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.461 -7.535 -3.339 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.731 -7.814 -2.123 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.408 -8.988 -2.314 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.311 -6.106 -2.301 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.864 -5.215 -1.305 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.255 -5.620 -2.993 1.00 0.00 H new ATOM 32 N GLY A 3 5.060 -6.447 0.832 1.00 0.00 N ATOM 33 CA GLY A 3 6.464 -6.244 1.136 1.00 0.00 C ATOM 34 C GLY A 3 6.686 -5.131 2.141 1.00 0.00 C ATOM 35 O GLY A 3 7.176 -4.058 1.790 1.00 0.00 O ATOM 0 H GLY A 3 4.466 -5.633 0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.886 -7.170 1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.001 -6.011 0.217 1.00 0.00 H new ATOM 39 N MET A 4 6.323 -5.386 3.394 1.00 0.00 N ATOM 40 CA MET A 4 6.485 -4.396 4.452 1.00 0.00 C ATOM 41 C MET A 4 7.912 -4.404 4.991 1.00 0.00 C ATOM 42 O MET A 4 8.331 -3.475 5.680 1.00 0.00 O ATOM 43 CB MET A 4 5.497 -4.667 5.588 1.00 0.00 C ATOM 44 CG MET A 4 4.619 -3.473 5.928 1.00 0.00 C ATOM 45 SD MET A 4 5.160 -2.614 7.418 1.00 0.00 S ATOM 46 CE MET A 4 4.355 -3.594 8.683 1.00 0.00 C ATOM 0 H MET A 4 5.915 -6.269 3.701 1.00 0.00 H new ATOM 0 HA MET A 4 6.281 -3.412 4.029 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.861 -5.508 5.312 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.052 -4.965 6.478 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.621 -2.775 5.090 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.591 -3.809 6.060 1.00 0.00 H new ATOM 0 HE1 MET A 4 4.594 -3.187 9.666 1.00 0.00 H new ATOM 0 HE2 MET A 4 3.276 -3.568 8.532 1.00 0.00 H new ATOM 0 HE3 MET A 4 4.705 -4.625 8.622 1.00 0.00 H new ATOM 56 N GLY A 5 8.654 -5.461 4.672 1.00 0.00 N ATOM 57 CA GLY A 5 10.026 -5.570 5.133 1.00 0.00 C ATOM 58 C GLY A 5 10.972 -4.680 4.352 1.00 0.00 C ATOM 59 O GLY A 5 12.080 -4.392 4.804 1.00 0.00 O ATOM 0 H GLY A 5 8.329 -6.243 4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.073 -5.306 6.190 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.353 -6.606 5.048 1.00 0.00 H new ATOM 63 N VAL A 6 10.536 -4.245 3.174 1.00 0.00 N ATOM 64 CA VAL A 6 11.353 -3.383 2.327 1.00 0.00 C ATOM 65 C VAL A 6 11.219 -1.922 2.739 1.00 0.00 C ATOM 66 O VAL A 6 12.159 -1.137 2.601 1.00 0.00 O ATOM 67 CB VAL A 6 10.966 -3.524 0.843 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.681 -2.764 0.552 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.097 -3.039 -0.051 1.00 0.00 C ATOM 0 H VAL A 6 9.622 -4.475 2.784 1.00 0.00 H new ATOM 0 HA VAL A 6 12.388 -3.701 2.457 1.00 0.00 H new ATOM 0 HB VAL A 6 10.792 -4.579 0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.423 -2.875 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.875 -3.164 1.167 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.823 -1.708 0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.806 -3.146 -1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.305 -1.991 0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.991 -3.632 0.139 1.00 0.00 H new ATOM 79 N THR A 7 10.045 -1.561 3.247 1.00 0.00 N ATOM 80 CA THR A 7 9.787 -0.193 3.679 1.00 0.00 C ATOM 81 C THR A 7 10.390 0.072 5.054 1.00 0.00 C ATOM 82 O THR A 7 10.913 1.156 5.315 1.00 0.00 O ATOM 83 CB THR A 7 8.277 0.106 3.727 1.00 0.00 C ATOM 84 OG1 THR A 7 8.046 1.357 4.385 1.00 0.00 O ATOM 85 CG2 THR A 7 7.529 -1.001 4.455 1.00 0.00 C ATOM 0 H THR A 7 9.257 -2.197 3.369 1.00 0.00 H new ATOM 0 HA THR A 7 10.256 0.464 2.946 1.00 0.00 H new ATOM 0 HB THR A 7 7.907 0.161 2.703 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.084 1.541 4.410 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.464 -0.768 4.476 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.683 -1.947 3.935 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.903 -1.083 5.476 1.00 0.00 H new ATOM 93 N TYR A 8 10.315 -0.924 5.930 1.00 0.00 N ATOM 94 CA TYR A 8 10.852 -0.797 7.280 1.00 0.00 C ATOM 95 C TYR A 8 12.377 -0.798 7.261 1.00 0.00 C ATOM 96 O TYR A 8 13.022 -0.442 8.248 1.00 0.00 O ATOM 97 CB TYR A 8 10.341 -1.936 8.164 1.00 0.00 C ATOM 98 CG TYR A 8 10.638 -1.742 9.633 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.839 -2.174 10.182 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.717 -1.128 10.473 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.115 -1.999 11.525 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.985 -0.948 11.817 1.00 0.00 C ATOM 103 CZ TYR A 8 11.185 -1.385 12.337 1.00 0.00 C ATOM 104 OH TYR A 8 11.455 -1.209 13.675 1.00 0.00 O ATOM 0 H TYR A 8 9.888 -1.828 5.729 1.00 0.00 H new ATOM 0 HA TYR A 8 10.512 0.153 7.691 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.264 -2.034 8.030 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.790 -2.872 7.832 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.570 -2.655 9.548 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.776 -0.786 10.069 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.053 -2.341 11.936 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.259 -0.468 12.456 1.00 0.00 H new ATOM 0 HH TYR A 8 10.698 -0.760 14.105 1.00 0.00 H new ATOM 114 N LEU A 9 12.948 -1.199 6.131 1.00 0.00 N ATOM 115 CA LEU A 9 14.399 -1.246 5.981 1.00 0.00 C ATOM 116 C LEU A 9 14.883 -0.159 5.027 1.00 0.00 C ATOM 117 O LEU A 9 16.009 0.324 5.141 1.00 0.00 O ATOM 118 CB LEU A 9 14.834 -2.621 5.470 1.00 0.00 C ATOM 119 CG LEU A 9 15.456 -3.556 6.507 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.805 -4.895 5.877 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.690 -2.919 7.128 1.00 0.00 C ATOM 0 H LEU A 9 12.429 -1.496 5.305 1.00 0.00 H new ATOM 0 HA LEU A 9 14.847 -1.070 6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.965 -3.117 5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.553 -2.476 4.663 1.00 0.00 H new ATOM 0 HG LEU A 9 14.725 -3.729 7.297 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 14.901 -5.358 5.481 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.518 -4.741 5.067 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.119 -3.599 7.864 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.425 -2.715 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.411 -1.985 7.616 1.00 0.00 H new ATOM 133 N ALA A 10 14.024 0.222 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 13.724 2.588 3.488 1.00 0.00 C ATOM 136 O ALA A 10 14.417 3.590 3.671 1.00 0.00 O ATOM 137 CB ALA A 10 13.928 0.830 1.721 1.00 0.00 C ATOM 0 H ALA A 10 13.088 -0.169 3.978 1.00 0.00 H new ATOM 0 HA ALA A 10 15.445 1.384 3.123 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 14.435 -0.096 1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.850 0.671 1.709 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 11.668 3.808 3.947 1.00 0.00 C ATOM 145 C LEU A 11 11.921 4.197 5.400 1.00 0.00 C ATOM 146 O LEU A 11 11.577 5.299 5.828 1.00 0.00 O ATOM 147 CB LEU A 11 10.170 3.606 3.715 1.00 0.00 C ATOM 148 CG LEU A 11 9.683 3.788 2.277 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.199 3.474 2.172 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.967 5.202 1.792 1.00 0.00 C ATOM 0 H LEU A 11 11.813 1.775 3.448 1.00 0.00 H new ATOM 0 HA LEU A 11 12.023 4.616 3.307 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.904 2.601 4.043 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.627 4.304 4.352 1.00 0.00 H new ATOM 0 HG LEU A 11 10.227 3.091 1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.871 3.609 1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.023 2.442 2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.638 4.145 2.822 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.614 5.313 0.767 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.451 5.917 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.040 5.390 1.828 1.00 0.00 H new ATOM 162 N LEU A 12 12.527 3.286 6.154 1.00 0.00 N ATOM 163 CA LEU A 12 12.829 3.534 7.559 1.00 0.00 C ATOM 164 C LEU A 12 14.315 3.821 7.754 1.00 0.00 C ATOM 165 O LEU A 12 14.693 4.667 8.564 1.00 0.00 O ATOM 166 CB LEU A 12 12.415 2.333 8.410 1.00 0.00 C ATOM 167 CG LEU A 12 11.393 2.613 9.513 1.00 0.00 C ATOM 168 CD1 LEU A 12 11.937 3.637 10.497 1.00 0.00 C ATOM 169 CD2 LEU A 12 10.079 3.092 8.914 1.00 0.00 C ATOM 0 H LEU A 12 12.819 2.369 5.816 1.00 0.00 H new ATOM 0 HA LEU A 12 12.263 4.410 7.877 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.007 1.568 7.749 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.310 1.913 8.869 1.00 0.00 H new ATOM 0 HG LEU A 12 11.206 1.685 10.052 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.196 3.824 11.275 1.00 0.00 H new ATOM 0 HD12 LEU A 12 12.851 3.255 10.951 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.154 4.567 9.972 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.364 3.286 9.714 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.249 4.008 8.349 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.681 2.325 8.250 1.00 0.00 H new ATOM 181 N ALA A 13 15.153 3.113 7.004 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 5.913 1.00 0.00 C ATOM 184 O ALA A 13 17.683 5.187 6.093 1.00 0.00 O ATOM 185 CB ALA A 13 17.295 1.944 7.155 1.00 0.00 C ATOM 0 H ALA A 13 14.857 2.409 6.328 1.00 0.00 H new ATOM 0 HA ALA A 13 16.813 3.846 8.007 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.373 2.095 7.220 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.951 1.397 8.033 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.063 1.372 6.257 1.00 0.00 H new ATOM 191 N ALA A 14 16.930 3.584 4.707 1.00 0.00 N ATOM 192 CA ALA A 14 17.381 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 16.964 3.477 2.264 1.00 0.00 C ATOM 0 H ALA A 14 16.467 2.691 4.541 1.00 0.00 H new ATOM 0 HA ALA A 14 18.469 4.318 3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.308 3.996 1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.407 2.482 2.299 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.878 3.390 2.238 1.00 0.00 H new ATOM 201 N PHE A 15 15.741 5.928 4.144 1.00 0.00 N ATOM 202 CA PHE A 15 15.119 7.247 4.163 1.00 0.00 C ATOM 203 C PHE A 15 16.019 8.262 4.862 1.00 0.00 C ATOM 204 O PHE A 15 15.952 9.460 4.588 1.00 0.00 O ATOM 205 CB PHE A 15 13.761 7.183 4.866 1.00 0.00 C ATOM 206 CG PHE A 15 12.781 8.208 4.372 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.882 9.531 4.771 1.00 0.00 C ATOM 208 CD2 PHE A 15 11.760 7.849 3.506 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.981 10.476 4.318 1.00 0.00 C ATOM 210 CE2 PHE A 15 10.857 8.790 3.049 1.00 0.00 C ATOM 211 CZ PHE A 15 10.968 10.106 3.455 1.00 0.00 C ATOM 0 H PHE A 15 15.266 5.229 4.715 1.00 0.00 H new ATOM 0 HA PHE A 15 14.972 7.568 3.132 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.336 6.189 4.727 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.909 7.320 5.937 1.00 0.00 H new ATOM 0 HD1 PHE A 15 13.674 9.827 5.443 1.00 0.00 H new ATOM 0 HD2 PHE A 15 11.669 6.822 3.185 1.00 0.00 H new ATOM 0 HE1 PHE A 15 12.069 11.504 4.639 1.00 0.00 H new ATOM 0 HE2 PHE A 15 10.065 8.497 2.375 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.264 10.844 3.098 1.00 0.00 H new ATOM 221 N LYS A 16 16.860 7.773 5.767 1.00 0.00 N ATOM 222 CA LYS A 16 17.775 8.636 6.506 1.00 0.00 C ATOM 223 C LYS A 16 18.925 9.097 5.616 1.00 0.00 C ATOM 224 O LYS A 16 20.055 8.629 5.753 1.00 0.00 O ATOM 225 CB LYS A 16 18.326 7.900 7.729 1.00 0.00 C ATOM 226 CG LYS A 16 17.339 7.808 8.879 1.00 0.00 C ATOM 227 CD LYS A 16 16.943 6.368 9.162 1.00 0.00 C ATOM 228 CE LYS A 16 17.848 5.737 10.209 1.00 0.00 C ATOM 229 NZ LYS A 16 18.942 4.939 9.588 1.00 0.00 N ATOM 0 H LYS A 16 16.927 6.784 6.007 1.00 0.00 H new ATOM 0 HA LYS A 16 17.220 9.514 6.837 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.622 6.893 7.434 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.226 8.409 8.074 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.780 8.247 9.774 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.449 8.391 8.643 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.909 6.335 9.505 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.992 5.788 8.240 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.279 6.518 10.835 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.256 5.096 10.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.785 3.928 9.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.951 5.102 8.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.855 5.228 9.993 1.00 0.00 H new