USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 18 SER OG : rot 95:sc= 1.28 USER MOD Single : A 19 THR OG1 : rot 71:sc= 1.09 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.458 -16.168 -3.263 1.00 0.00 N ATOM 54 CA GLY A 6 1.669 -14.899 -3.424 1.00 0.00 C ATOM 55 C GLY A 6 1.718 -14.119 -2.106 1.00 0.00 C ATOM 56 O GLY A 6 1.587 -12.911 -2.067 1.00 0.00 O ATOM 0 HA2 GLY A 6 2.082 -14.298 -4.234 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.637 -15.127 -3.690 1.00 0.00 H new ATOM 60 N ALA A 7 1.908 -14.827 -1.029 1.00 0.00 N ATOM 61 CA ALA A 7 1.974 -14.201 0.323 1.00 0.00 C ATOM 62 C ALA A 7 3.160 -13.240 0.415 1.00 0.00 C ATOM 63 O ALA A 7 3.132 -12.264 1.140 1.00 0.00 O ATOM 64 CB ALA A 7 2.224 -15.324 1.330 1.00 0.00 C ATOM 0 H ALA A 7 2.023 -15.840 -1.029 1.00 0.00 H new ATOM 0 HA ALA A 7 1.049 -13.658 0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.279 -14.906 2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.408 -16.045 1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.164 -15.823 1.093 1.00 0.00 H new ATOM 70 N LEU A 8 4.209 -13.518 -0.310 1.00 0.00 N ATOM 71 CA LEU A 8 5.421 -12.645 -0.277 1.00 0.00 C ATOM 72 C LEU A 8 5.182 -11.374 -1.100 1.00 0.00 C ATOM 73 O LEU A 8 5.449 -10.282 -0.637 1.00 0.00 O ATOM 74 CB LEU A 8 6.612 -13.436 -0.854 1.00 0.00 C ATOM 75 CG LEU A 8 7.861 -12.544 -1.027 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.190 -11.804 0.285 1.00 0.00 C ATOM 77 CD2 LEU A 8 9.049 -13.429 -1.429 1.00 0.00 C ATOM 0 H LEU A 8 4.280 -14.323 -0.932 1.00 0.00 H new ATOM 0 HA LEU A 8 5.635 -12.350 0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.849 -14.270 -0.193 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.333 -13.862 -1.818 1.00 0.00 H new ATOM 0 HG LEU A 8 7.664 -11.801 -1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.073 -11.182 0.140 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.346 -11.176 0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.384 -12.531 1.074 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.938 -12.810 -1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.230 -14.171 -0.651 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.824 -13.935 -2.368 1.00 0.00 H new ATOM 89 N PHE A 9 4.640 -11.490 -2.292 1.00 0.00 N ATOM 90 CA PHE A 9 4.371 -10.231 -3.056 1.00 0.00 C ATOM 91 C PHE A 9 3.334 -9.428 -2.255 1.00 0.00 C ATOM 92 O PHE A 9 3.494 -8.240 -2.066 1.00 0.00 O ATOM 93 CB PHE A 9 3.825 -10.519 -4.472 1.00 0.00 C ATOM 94 CG PHE A 9 3.955 -9.292 -5.360 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.221 -8.897 -5.808 1.00 0.00 C ATOM 96 CD2 PHE A 9 2.819 -8.561 -5.747 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.356 -7.775 -6.635 1.00 0.00 C ATOM 98 CE2 PHE A 9 2.956 -7.441 -6.575 1.00 0.00 C ATOM 99 CZ PHE A 9 4.225 -7.049 -7.020 1.00 0.00 C ATOM 0 H PHE A 9 4.382 -12.363 -2.752 1.00 0.00 H new ATOM 0 HA PHE A 9 5.301 -9.677 -3.182 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.370 -11.353 -4.914 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.779 -10.819 -4.409 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.096 -9.459 -5.515 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.840 -8.863 -5.405 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.335 -7.470 -6.976 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.083 -6.879 -6.871 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.330 -6.186 -7.661 1.00 0.00 H new ATOM 109 N LEU A 10 2.269 -10.034 -1.797 1.00 0.00 N ATOM 110 CA LEU A 10 1.242 -9.251 -1.041 1.00 0.00 C ATOM 111 C LEU A 10 1.866 -8.572 0.182 1.00 0.00 C ATOM 112 O LEU A 10 1.585 -7.428 0.480 1.00 0.00 O ATOM 113 CB LEU A 10 0.118 -10.194 -0.581 1.00 0.00 C ATOM 114 CG LEU A 10 -0.614 -10.818 -1.802 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.344 -12.096 -1.369 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.646 -9.834 -2.388 1.00 0.00 C ATOM 0 H LEU A 10 2.066 -11.027 -1.911 1.00 0.00 H new ATOM 0 HA LEU A 10 0.839 -8.481 -1.699 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.534 -10.985 0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.595 -9.645 0.034 1.00 0.00 H new ATOM 0 HG LEU A 10 0.132 -11.047 -2.563 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.856 -12.531 -2.227 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.622 -12.812 -0.976 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.073 -11.854 -0.596 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.144 -10.295 -3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.385 -9.586 -1.626 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.139 -8.925 -2.711 1.00 0.00 H new ATOM 128 N GLY A 11 2.691 -9.275 0.904 1.00 0.00 N ATOM 129 CA GLY A 11 3.313 -8.683 2.124 1.00 0.00 C ATOM 130 C GLY A 11 4.015 -7.359 1.798 1.00 0.00 C ATOM 131 O GLY A 11 3.880 -6.398 2.527 1.00 0.00 O ATOM 0 H GLY A 11 2.964 -10.237 0.703 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.547 -8.516 2.882 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.032 -9.385 2.547 1.00 0.00 H new ATOM 135 N PHE A 12 4.781 -7.282 0.738 1.00 0.00 N ATOM 136 CA PHE A 12 5.504 -6.007 0.413 1.00 0.00 C ATOM 137 C PHE A 12 4.655 -5.049 -0.436 1.00 0.00 C ATOM 138 O PHE A 12 4.742 -3.847 -0.283 1.00 0.00 O ATOM 139 CB PHE A 12 6.785 -6.317 -0.371 1.00 0.00 C ATOM 140 CG PHE A 12 7.586 -5.043 -0.576 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.363 -4.245 -1.706 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.552 -4.662 0.368 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.101 -3.071 -1.892 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.289 -3.487 0.180 1.00 0.00 C ATOM 145 CZ PHE A 12 9.065 -2.693 -0.950 1.00 0.00 C ATOM 0 H PHE A 12 4.939 -8.046 0.081 1.00 0.00 H new ATOM 0 HA PHE A 12 5.728 -5.526 1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.384 -7.051 0.169 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.534 -6.758 -1.336 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.621 -4.537 -2.434 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.727 -5.275 1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.927 -2.456 -2.763 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.031 -3.193 0.908 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.636 -1.788 -1.096 1.00 0.00 H new ATOM 155 N LEU A 13 3.838 -5.552 -1.322 1.00 0.00 N ATOM 156 CA LEU A 13 3.005 -4.633 -2.155 1.00 0.00 C ATOM 157 C LEU A 13 2.061 -3.849 -1.226 1.00 0.00 C ATOM 158 O LEU A 13 1.522 -2.821 -1.585 1.00 0.00 O ATOM 159 CB LEU A 13 2.204 -5.472 -3.192 1.00 0.00 C ATOM 160 CG LEU A 13 2.026 -4.723 -4.541 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.334 -3.369 -4.318 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.393 -4.515 -5.253 1.00 0.00 C ATOM 0 H LEU A 13 3.711 -6.547 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 13 3.631 -3.925 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.719 -6.417 -3.368 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.224 -5.715 -2.781 1.00 0.00 H new ATOM 0 HG LEU A 13 1.397 -5.339 -5.184 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.218 -2.858 -5.274 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.353 -3.531 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.940 -2.756 -3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.237 -3.988 -6.194 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.051 -3.927 -4.613 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.851 -5.484 -5.451 1.00 0.00 H new ATOM 174 N GLY A 14 1.863 -4.327 -0.026 1.00 0.00 N ATOM 175 CA GLY A 14 0.964 -3.625 0.941 1.00 0.00 C ATOM 176 C GLY A 14 1.715 -2.475 1.614 1.00 0.00 C ATOM 177 O GLY A 14 1.161 -1.722 2.390 1.00 0.00 O ATOM 0 H GLY A 14 2.289 -5.182 0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.086 -3.242 0.421 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.607 -4.327 1.694 1.00 0.00 H new ATOM 181 N ALA A 15 2.973 -2.315 1.287 1.00 0.00 N ATOM 182 CA ALA A 15 3.786 -1.193 1.857 1.00 0.00 C ATOM 183 C ALA A 15 3.641 0.023 0.942 1.00 0.00 C ATOM 184 O ALA A 15 3.582 1.158 1.373 1.00 0.00 O ATOM 185 CB ALA A 15 5.255 -1.612 1.915 1.00 0.00 C ATOM 0 H ALA A 15 3.479 -2.921 0.641 1.00 0.00 H new ATOM 0 HA ALA A 15 3.441 -0.950 2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.850 -0.798 2.329 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.357 -2.494 2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.607 -1.843 0.910 1.00 0.00 H new ATOM 191 N ALA A 16 3.626 -0.239 -0.336 1.00 0.00 N ATOM 192 CA ALA A 16 3.535 0.840 -1.359 1.00 0.00 C ATOM 193 C ALA A 16 2.227 1.621 -1.225 1.00 0.00 C ATOM 194 O ALA A 16 2.223 2.836 -1.237 1.00 0.00 O ATOM 195 CB ALA A 16 3.638 0.166 -2.729 1.00 0.00 C ATOM 0 H ALA A 16 3.674 -1.181 -0.723 1.00 0.00 H new ATOM 0 HA ALA A 16 4.339 1.564 -1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.576 0.922 -3.512 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.590 -0.358 -2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.821 -0.546 -2.846 1.00 0.00 H new ATOM 201 N GLY A 17 1.116 0.947 -1.113 1.00 0.00 N ATOM 202 CA GLY A 17 -0.182 1.671 -0.997 1.00 0.00 C ATOM 203 C GLY A 17 -0.265 2.447 0.319 1.00 0.00 C ATOM 204 O GLY A 17 -0.803 3.534 0.399 1.00 0.00 O ATOM 0 H GLY A 17 1.050 -0.071 -1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.295 2.358 -1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.005 0.959 -1.055 1.00 0.00 H new ATOM 208 N SER A 18 0.234 1.838 1.358 1.00 0.00 N ATOM 209 CA SER A 18 0.179 2.429 2.726 1.00 0.00 C ATOM 210 C SER A 18 1.117 3.629 2.886 1.00 0.00 C ATOM 211 O SER A 18 0.926 4.487 3.724 1.00 0.00 O ATOM 212 CB SER A 18 0.652 1.348 3.695 1.00 0.00 C ATOM 213 OG SER A 18 -0.189 0.210 3.574 1.00 0.00 O ATOM 0 H SER A 18 0.692 0.927 1.314 1.00 0.00 H new ATOM 0 HA SER A 18 -0.839 2.769 2.915 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.685 1.076 3.479 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.629 1.725 4.718 1.00 0.00 H new ATOM 0 HG SER A 18 0.211 -0.427 2.947 1.00 0.00 H new ATOM 219 N THR A 19 2.136 3.678 2.067 1.00 0.00 N ATOM 220 CA THR A 19 3.130 4.794 2.113 1.00 0.00 C ATOM 221 C THR A 19 2.658 5.932 1.206 1.00 0.00 C ATOM 222 O THR A 19 2.801 7.098 1.517 1.00 0.00 O ATOM 223 CB THR A 19 4.473 4.250 1.618 1.00 0.00 C ATOM 224 OG1 THR A 19 4.819 3.096 2.371 1.00 0.00 O ATOM 225 CG2 THR A 19 5.555 5.315 1.788 1.00 0.00 C ATOM 0 H THR A 19 2.325 2.976 1.352 1.00 0.00 H new ATOM 0 HA THR A 19 3.233 5.178 3.128 1.00 0.00 H new ATOM 0 HB THR A 19 4.391 3.987 0.563 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.225 2.356 2.127 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.509 4.924 1.435 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.289 6.200 1.210 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.640 5.582 2.841 1.00 0.00 H new ATOM 233 N MET A 20 2.110 5.590 0.069 1.00 0.00 N ATOM 234 CA MET A 20 1.629 6.616 -0.901 1.00 0.00 C ATOM 235 C MET A 20 0.293 7.192 -0.433 1.00 0.00 C ATOM 236 O MET A 20 -0.407 7.850 -1.176 1.00 0.00 O ATOM 237 CB MET A 20 1.465 5.930 -2.263 1.00 0.00 C ATOM 238 CG MET A 20 2.829 5.457 -2.777 1.00 0.00 C ATOM 239 SD MET A 20 3.829 6.891 -3.251 1.00 0.00 S ATOM 240 CE MET A 20 5.247 5.973 -3.900 1.00 0.00 C ATOM 0 H MET A 20 1.974 4.625 -0.233 1.00 0.00 H new ATOM 0 HA MET A 20 2.342 7.437 -0.975 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.786 5.082 -2.173 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.018 6.622 -2.977 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.341 4.883 -2.005 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.697 4.794 -3.632 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.003 6.674 -4.255 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.671 5.352 -3.111 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.923 5.339 -4.726 1.00 0.00 H new