USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=0 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N GLY A 5 2.100 -11.606 0.611 1.00 0.00 N ATOM 57 CA GLY A 5 2.329 -10.458 1.474 1.00 0.00 C ATOM 58 C GLY A 5 3.482 -9.601 0.950 1.00 0.00 C ATOM 59 O GLY A 5 3.468 -8.379 1.098 1.00 0.00 O ATOM 0 HA2 GLY A 5 1.422 -9.857 1.534 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.554 -10.797 2.485 1.00 0.00 H new ATOM 63 N GLU A 6 4.452 -10.272 0.349 1.00 0.00 N ATOM 64 CA GLU A 6 5.611 -9.586 -0.197 1.00 0.00 C ATOM 65 C GLU A 6 5.170 -8.512 -1.194 1.00 0.00 C ATOM 66 O GLU A 6 5.938 -7.608 -1.517 1.00 0.00 O ATOM 67 CB GLU A 6 6.577 -10.577 -0.850 1.00 0.00 C ATOM 68 CG GLU A 6 7.969 -10.479 -0.221 1.00 0.00 C ATOM 69 CD GLU A 6 9.061 -10.703 -1.269 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.785 -11.260 -2.342 1.00 0.00 O ATOM 71 OE2 GLU A 6 10.232 -10.275 -0.937 1.00 0.00 O ATOM 0 H GLU A 6 4.460 -11.285 0.228 1.00 0.00 H new ATOM 0 HA GLU A 6 6.141 -9.099 0.622 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.194 -11.591 -0.739 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.642 -10.377 -1.919 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.096 -9.499 0.238 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.066 -11.218 0.574 1.00 0.00 H new ATOM 77 N MET A 7 3.935 -8.647 -1.654 1.00 0.00 N ATOM 78 CA MET A 7 3.382 -7.700 -2.607 1.00 0.00 C ATOM 79 C MET A 7 2.493 -6.671 -1.905 1.00 0.00 C ATOM 80 O MET A 7 2.858 -5.502 -1.796 1.00 0.00 O ATOM 81 CB MET A 7 2.563 -8.452 -3.658 1.00 0.00 C ATOM 82 CG MET A 7 3.463 -8.987 -4.775 1.00 0.00 C ATOM 83 SD MET A 7 3.360 -7.923 -6.204 1.00 0.00 S ATOM 84 CE MET A 7 4.348 -8.859 -7.359 1.00 0.00 C ATOM 0 H MET A 7 3.301 -9.399 -1.384 1.00 0.00 H new ATOM 0 HA MET A 7 4.206 -7.172 -3.086 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.032 -9.279 -3.187 1.00 0.00 H new ATOM 0 HB3 MET A 7 1.809 -7.788 -4.080 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.494 -9.043 -4.427 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.161 -10.000 -5.043 1.00 0.00 H new ATOM 0 HE1 MET A 7 4.389 -8.333 -8.313 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.358 -8.974 -6.964 1.00 0.00 H new ATOM 0 HE3 MET A 7 3.902 -9.842 -7.506 1.00 0.00 H new ATOM 92 N ALA A 8 1.343 -7.144 -1.448 1.00 0.00 N ATOM 93 CA ALA A 8 0.398 -6.281 -0.761 1.00 0.00 C ATOM 94 C ALA A 8 1.096 -5.613 0.426 1.00 0.00 C ATOM 95 O ALA A 8 0.664 -4.559 0.891 1.00 0.00 O ATOM 96 CB ALA A 8 -0.824 -7.097 -0.336 1.00 0.00 C ATOM 0 H ALA A 8 1.044 -8.115 -1.540 1.00 0.00 H new ATOM 0 HA ALA A 8 0.046 -5.491 -1.424 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.533 -6.449 0.180 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.300 -7.526 -1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.512 -7.898 0.334 1.00 0.00 H new ATOM 102 N GLY A 9 2.163 -6.253 0.881 1.00 0.00 N ATOM 103 CA GLY A 9 2.924 -5.734 2.005 1.00 0.00 C ATOM 104 C GLY A 9 3.802 -4.558 1.576 1.00 0.00 C ATOM 105 O GLY A 9 4.069 -3.656 2.367 1.00 0.00 O ATOM 0 H GLY A 9 2.519 -7.126 0.492 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.243 -5.415 2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.547 -6.525 2.423 1.00 0.00 H new ATOM 109 N ALA A 10 4.229 -4.607 0.322 1.00 0.00 N ATOM 110 CA ALA A 10 5.073 -3.556 -0.222 1.00 0.00 C ATOM 111 C ALA A 10 4.192 -2.469 -0.843 1.00 0.00 C ATOM 112 O ALA A 10 4.636 -1.339 -1.034 1.00 0.00 O ATOM 113 CB ALA A 10 6.052 -4.160 -1.232 1.00 0.00 C ATOM 0 H ALA A 10 4.006 -5.357 -0.332 1.00 0.00 H new ATOM 0 HA ALA A 10 5.663 -3.091 0.567 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.685 -3.373 -1.640 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.674 -4.905 -0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.495 -4.633 -2.040 1.00 0.00 H new ATOM 119 N PHE A 11 2.957 -2.852 -1.139 1.00 0.00 N ATOM 120 CA PHE A 11 2.011 -1.925 -1.733 1.00 0.00 C ATOM 121 C PHE A 11 1.486 -0.933 -0.692 1.00 0.00 C ATOM 122 O PHE A 11 1.431 0.268 -0.947 1.00 0.00 O ATOM 123 CB PHE A 11 0.840 -2.758 -2.260 1.00 0.00 C ATOM 124 CG PHE A 11 -0.481 -1.991 -2.348 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.633 -1.001 -3.270 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.503 -2.297 -1.505 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.858 -0.289 -3.351 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.729 -1.585 -1.586 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.880 -0.596 -2.508 1.00 0.00 C ATOM 0 H PHE A 11 2.592 -3.791 -0.978 1.00 0.00 H new ATOM 0 HA PHE A 11 2.497 -1.356 -2.526 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.094 -3.138 -3.250 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.703 -3.624 -1.612 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.179 -0.757 -3.940 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.382 -3.082 -0.773 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.979 0.497 -4.082 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.541 -1.828 -0.916 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.812 -0.054 -2.570 1.00 0.00 H new ATOM 138 N VAL A 12 1.116 -1.474 0.459 1.00 0.00 N ATOM 139 CA VAL A 12 0.599 -0.652 1.540 1.00 0.00 C ATOM 140 C VAL A 12 1.424 0.633 1.637 1.00 0.00 C ATOM 141 O VAL A 12 0.878 1.709 1.881 1.00 0.00 O ATOM 142 CB VAL A 12 0.582 -1.452 2.844 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.742 -2.201 3.011 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.769 -2.414 2.912 1.00 0.00 C ATOM 0 H VAL A 12 1.164 -2.471 0.667 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.432 -0.362 1.340 1.00 0.00 H new ATOM 0 HB VAL A 12 0.674 -0.747 3.671 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.728 -2.761 3.946 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.565 -1.486 3.029 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.878 -2.890 2.177 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.733 -2.970 3.849 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.722 -3.110 2.074 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.699 -1.848 2.861 1.00 0.00 H new ATOM 154 N ALA A 13 2.725 0.479 1.443 1.00 0.00 N ATOM 155 CA ALA A 13 3.631 1.614 1.505 1.00 0.00 C ATOM 156 C ALA A 13 3.559 2.391 0.190 1.00 0.00 C ATOM 157 O ALA A 13 3.367 3.606 0.192 1.00 0.00 O ATOM 158 CB ALA A 13 5.046 1.120 1.814 1.00 0.00 C ATOM 0 H ALA A 13 3.174 -0.415 1.243 1.00 0.00 H new ATOM 0 HA ALA A 13 3.340 2.294 2.306 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.726 1.970 1.861 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.049 0.600 2.772 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.372 0.437 1.030 1.00 0.00 H new ATOM 164 N VAL A 14 3.717 1.659 -0.904 1.00 0.00 N ATOM 165 CA VAL A 14 3.672 2.266 -2.223 1.00 0.00 C ATOM 166 C VAL A 14 2.364 3.044 -2.377 1.00 0.00 C ATOM 167 O VAL A 14 2.251 3.909 -3.245 1.00 0.00 O ATOM 168 CB VAL A 14 3.860 1.193 -3.298 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.653 1.777 -4.697 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.233 0.530 -3.177 1.00 0.00 C ATOM 0 H VAL A 14 3.876 0.652 -0.903 1.00 0.00 H new ATOM 0 HA VAL A 14 4.489 2.977 -2.345 1.00 0.00 H new ATOM 0 HB VAL A 14 3.103 0.425 -3.141 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.792 0.994 -5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.643 2.179 -4.778 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.376 2.574 -4.869 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.340 -0.228 -3.953 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.012 1.283 -3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.326 0.062 -2.197 1.00 0.00 H new ATOM 180 N PHE A 15 1.409 2.710 -1.523 1.00 0.00 N ATOM 181 CA PHE A 15 0.112 3.366 -1.554 1.00 0.00 C ATOM 182 C PHE A 15 0.078 4.556 -0.592 1.00 0.00 C ATOM 183 O PHE A 15 -0.481 5.602 -0.913 1.00 0.00 O ATOM 184 CB PHE A 15 -0.923 2.334 -1.107 1.00 0.00 C ATOM 185 CG PHE A 15 -2.339 2.895 -0.962 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.933 3.522 -2.013 1.00 0.00 C ATOM 187 CD2 PHE A 15 -3.005 2.767 0.217 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.247 4.042 -1.879 1.00 0.00 C ATOM 189 CE2 PHE A 15 -4.319 3.288 0.350 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.912 3.915 -0.701 1.00 0.00 C ATOM 0 H PHE A 15 1.507 1.993 -0.804 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.093 3.738 -2.558 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.939 1.516 -1.827 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.611 1.912 -0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.405 3.624 -2.949 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.534 2.269 1.052 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.718 4.539 -2.714 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.848 3.186 1.286 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.911 4.312 -0.599 1.00 0.00 H new ATOM 199 N LEU A 16 0.684 4.355 0.569 1.00 0.00 N ATOM 200 CA LEU A 16 0.729 5.398 1.580 1.00 0.00 C ATOM 201 C LEU A 16 1.731 6.471 1.153 1.00 0.00 C ATOM 202 O LEU A 16 1.433 7.664 1.216 1.00 0.00 O ATOM 203 CB LEU A 16 1.021 4.796 2.957 1.00 0.00 C ATOM 204 CG LEU A 16 1.889 5.645 3.888 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.096 6.823 4.455 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.509 4.787 4.992 1.00 0.00 C ATOM 0 H LEU A 16 1.148 3.486 0.832 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.242 5.885 1.670 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.071 4.601 3.455 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.510 3.832 2.814 1.00 0.00 H new ATOM 0 HG LEU A 16 2.710 6.062 3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.737 7.410 5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.743 7.451 3.637 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.242 6.449 5.019 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.121 5.414 5.640 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.717 4.322 5.580 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.131 4.012 4.544 1.00 0.00 H new ATOM 217 N LEU A 17 2.899 6.012 0.728 1.00 0.00 N ATOM 218 CA LEU A 17 3.946 6.919 0.291 1.00 0.00 C ATOM 219 C LEU A 17 3.424 7.774 -0.866 1.00 0.00 C ATOM 220 O LEU A 17 3.872 8.904 -1.059 1.00 0.00 O ATOM 221 CB LEU A 17 5.222 6.143 -0.044 1.00 0.00 C ATOM 222 CG LEU A 17 5.901 6.508 -1.366 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.287 7.988 -1.394 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.100 5.597 -1.636 1.00 0.00 C ATOM 0 H LEU A 17 3.143 5.023 0.677 1.00 0.00 H new ATOM 0 HA LEU A 17 4.218 7.602 1.095 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.938 6.294 0.764 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.983 5.080 -0.063 1.00 0.00 H new ATOM 0 HG LEU A 17 5.186 6.347 -2.173 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.768 8.221 -2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.392 8.600 -1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.977 8.200 -0.577 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.564 5.878 -2.581 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.826 5.702 -0.830 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.765 4.561 -1.690 1.00 0.00 H new ATOM 235 N ALA A 18 2.485 7.202 -1.606 1.00 0.00 N ATOM 236 CA ALA A 18 1.899 7.897 -2.739 1.00 0.00 C ATOM 237 C ALA A 18 0.915 8.953 -2.229 1.00 0.00 C ATOM 238 O ALA A 18 0.834 10.049 -2.781 1.00 0.00 O ATOM 239 CB ALA A 18 1.234 6.884 -3.671 1.00 0.00 C ATOM 0 H ALA A 18 2.116 6.265 -1.443 1.00 0.00 H new ATOM 0 HA ALA A 18 2.669 8.412 -3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.794 7.406 -4.521 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.980 6.173 -4.027 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.453 6.350 -3.130 1.00 0.00 H new ATOM 245 N MET A 19 0.192 8.586 -1.182 1.00 0.00 N ATOM 246 CA MET A 19 -0.783 9.487 -0.592 1.00 0.00 C ATOM 247 C MET A 19 -0.116 10.444 0.399 1.00 0.00 C ATOM 248 O MET A 19 -0.782 11.285 1.000 1.00 0.00 O ATOM 249 CB MET A 19 -1.859 8.675 0.130 1.00 0.00 C ATOM 250 CG MET A 19 -3.224 8.857 -0.538 1.00 0.00 C ATOM 251 SD MET A 19 -4.094 10.221 0.217 1.00 0.00 S ATOM 252 CE MET A 19 -4.446 11.203 -1.232 1.00 0.00 C ATOM 0 H MET A 19 0.262 7.676 -0.726 1.00 0.00 H new ATOM 0 HA MET A 19 -1.234 10.076 -1.391 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.586 7.620 0.127 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.916 8.986 1.173 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.095 9.043 -1.604 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.810 7.943 -0.442 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.991 12.101 -0.940 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.511 11.487 -1.715 1.00 0.00 H new ATOM 0 HE3 MET A 19 -5.052 10.622 -1.927 1.00 0.00 H new