USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 59 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 -123:sc= -0.158 (180deg=-2.99!) USER MOD ----------------------------------------------------------------- ATOM 43 N ASP A 4 -6.837 -1.571 -0.677 1.00 0.00 N ATOM 44 CA ASP A 4 -7.386 -2.803 -0.123 1.00 0.00 C ATOM 45 C ASP A 4 -6.321 -3.893 -0.060 1.00 0.00 C ATOM 46 O ASP A 4 -6.349 -4.753 0.820 1.00 0.00 O ATOM 47 CB ASP A 4 -8.573 -3.280 -0.965 1.00 0.00 C ATOM 48 CG ASP A 4 -9.196 -4.552 -0.423 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.662 -4.538 0.735 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.218 -5.562 -1.158 1.00 0.00 O ATOM 0 HA ASP A 4 -7.728 -2.596 0.891 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.329 -2.495 -0.999 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.243 -3.449 -1.990 1.00 0.00 H new ATOM 55 N ASP A 5 -5.381 -3.849 -0.999 1.00 0.00 N ATOM 56 CA ASP A 5 -4.305 -4.832 -1.049 1.00 0.00 C ATOM 57 C ASP A 5 -3.474 -4.794 0.229 1.00 0.00 C ATOM 58 O ASP A 5 -3.062 -3.725 0.682 1.00 0.00 O ATOM 59 CB ASP A 5 -3.410 -4.578 -2.265 1.00 0.00 C ATOM 60 CG ASP A 5 -2.280 -5.583 -2.379 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.192 -6.481 -1.514 1.00 0.00 O ATOM 62 OD2 ASP A 5 -1.482 -5.474 -3.333 1.00 0.00 O ATOM 0 H ASP A 5 -5.343 -3.144 -1.735 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.753 -5.822 -1.138 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.015 -4.614 -3.171 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.992 -3.573 -2.200 1.00 0.00 H new ATOM 67 N ASP A 6 -3.231 -5.965 0.808 1.00 0.00 N ATOM 68 CA ASP A 6 -2.453 -6.070 2.029 1.00 0.00 C ATOM 69 C ASP A 6 -1.046 -5.514 1.833 1.00 0.00 C ATOM 70 O ASP A 6 -0.117 -6.251 1.506 1.00 0.00 O ATOM 71 CB ASP A 6 -2.384 -7.531 2.464 1.00 0.00 C ATOM 72 CG ASP A 6 -3.755 -8.121 2.734 1.00 0.00 C ATOM 73 OD1 ASP A 6 -4.462 -7.596 3.620 1.00 0.00 O ATOM 74 OD2 ASP A 6 -4.120 -9.105 2.060 1.00 0.00 O ATOM 0 H ASP A 6 -3.566 -6.858 0.446 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.942 -5.480 2.804 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.887 -8.115 1.689 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.774 -7.611 3.364 1.00 0.00 H new ATOM 79 N MET A 7 -0.899 -4.209 2.033 1.00 0.00 N ATOM 80 CA MET A 7 0.394 -3.553 1.878 1.00 0.00 C ATOM 81 C MET A 7 0.358 -2.137 2.445 1.00 0.00 C ATOM 82 O MET A 7 -0.713 -1.561 2.635 1.00 0.00 O ATOM 83 CB MET A 7 0.796 -3.513 0.403 1.00 0.00 C ATOM 84 CG MET A 7 -0.189 -2.761 -0.476 1.00 0.00 C ATOM 85 SD MET A 7 0.308 -2.732 -2.209 1.00 0.00 S ATOM 86 CE MET A 7 -1.036 -1.795 -2.932 1.00 0.00 C ATOM 0 H MET A 7 -1.659 -3.585 2.303 1.00 0.00 H new ATOM 0 HA MET A 7 1.134 -4.129 2.434 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.778 -3.047 0.315 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.893 -4.534 0.034 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.172 -3.224 -0.392 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.286 -1.738 -0.113 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.507 -2.383 -3.720 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.773 -1.563 -2.163 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.648 -0.868 -3.354 1.00 0.00 H new ATOM 96 N GLY A 8 1.536 -1.583 2.715 1.00 0.00 N ATOM 97 CA GLY A 8 1.616 -0.239 3.258 1.00 0.00 C ATOM 98 C GLY A 8 2.827 -0.046 4.148 1.00 0.00 C ATOM 99 O GLY A 8 2.698 0.079 5.366 1.00 0.00 O ATOM 0 H GLY A 8 2.436 -2.040 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.653 0.479 2.439 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.712 -0.026 3.828 1.00 0.00 H new ATOM 103 N PHE A 9 4.009 -0.020 3.539 1.00 0.00 N ATOM 104 CA PHE A 9 5.245 0.159 4.278 1.00 0.00 C ATOM 105 C PHE A 9 6.326 0.761 3.375 1.00 0.00 C ATOM 106 O PHE A 9 6.016 1.565 2.495 1.00 0.00 O ATOM 107 CB PHE A 9 5.669 -1.179 4.905 1.00 0.00 C ATOM 108 CG PHE A 9 5.775 -2.329 3.935 1.00 0.00 C ATOM 109 CD1 PHE A 9 6.772 -2.374 2.973 1.00 0.00 C ATOM 110 CD2 PHE A 9 4.861 -3.369 3.992 1.00 0.00 C ATOM 111 CE1 PHE A 9 6.855 -3.435 2.090 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.939 -4.432 3.112 1.00 0.00 C ATOM 113 CZ PHE A 9 5.939 -4.465 2.160 1.00 0.00 C ATOM 0 H PHE A 9 4.132 -0.121 2.532 1.00 0.00 H new ATOM 0 HA PHE A 9 5.092 0.867 5.092 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.634 -1.045 5.394 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.952 -1.443 5.682 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.492 -1.571 2.912 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.077 -3.349 4.734 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.637 -3.458 1.345 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.219 -5.235 3.169 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.004 -5.295 1.472 1.00 0.00 H new ATOM 123 N GLY A 10 7.584 0.396 3.593 1.00 0.00 N ATOM 124 CA GLY A 10 8.660 0.943 2.786 1.00 0.00 C ATOM 125 C GLY A 10 8.546 0.643 1.297 1.00 0.00 C ATOM 126 O GLY A 10 9.398 1.071 0.517 1.00 0.00 O ATOM 0 H GLY A 10 7.878 -0.266 4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.689 2.024 2.925 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.608 0.549 3.152 1.00 0.00 H new ATOM 130 N LEU A 11 7.508 -0.083 0.887 1.00 0.00 N ATOM 131 CA LEU A 11 7.326 -0.411 -0.522 1.00 0.00 C ATOM 132 C LEU A 11 7.008 0.847 -1.319 1.00 0.00 C ATOM 133 O LEU A 11 7.484 1.024 -2.441 1.00 0.00 O ATOM 134 CB LEU A 11 6.208 -1.450 -0.685 1.00 0.00 C ATOM 135 CG LEU A 11 5.999 -1.991 -2.106 1.00 0.00 C ATOM 136 CD1 LEU A 11 5.019 -3.154 -2.098 1.00 0.00 C ATOM 137 CD2 LEU A 11 5.536 -0.899 -3.059 1.00 0.00 C ATOM 0 H LEU A 11 6.786 -0.452 1.506 1.00 0.00 H new ATOM 0 HA LEU A 11 8.253 -0.838 -0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.420 -2.291 -0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.273 -1.006 -0.345 1.00 0.00 H new ATOM 0 HG LEU A 11 6.962 -2.353 -2.467 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.884 -3.523 -3.115 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.410 -3.955 -1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.060 -2.819 -1.704 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.399 -1.320 -4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.591 -0.485 -2.707 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.286 -0.109 -3.099 1.00 0.00 H new ATOM 148 N PHE A 12 6.204 1.716 -0.727 1.00 0.00 N ATOM 149 CA PHE A 12 5.815 2.968 -1.370 1.00 0.00 C ATOM 150 C PHE A 12 5.642 4.088 -0.347 1.00 0.00 C ATOM 151 O PHE A 12 4.985 5.092 -0.621 1.00 0.00 O ATOM 152 CB PHE A 12 4.523 2.775 -2.173 1.00 0.00 C ATOM 153 CG PHE A 12 3.371 2.234 -1.369 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.850 2.944 -0.297 1.00 0.00 C ATOM 155 CD2 PHE A 12 2.808 1.008 -1.690 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.793 2.441 0.437 1.00 0.00 C ATOM 157 CE2 PHE A 12 1.751 0.501 -0.959 1.00 0.00 C ATOM 158 CZ PHE A 12 1.242 1.217 0.106 1.00 0.00 C ATOM 0 H PHE A 12 5.805 1.579 0.202 1.00 0.00 H new ATOM 0 HA PHE A 12 6.615 3.258 -2.051 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.231 3.732 -2.606 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.722 2.097 -3.003 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.276 3.901 -0.033 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.201 0.442 -2.522 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.397 3.004 1.269 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.323 -0.455 -1.221 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.416 0.822 0.679 1.00 0.00 H new ATOM 168 N ASP A 13 6.235 3.913 0.832 1.00 0.00 N ATOM 169 CA ASP A 13 6.144 4.914 1.892 1.00 0.00 C ATOM 170 C ASP A 13 6.521 6.299 1.375 1.00 0.00 C ATOM 171 O ASP A 13 7.073 6.383 0.258 1.00 0.00 O ATOM 172 CB ASP A 13 7.053 4.532 3.062 1.00 0.00 C ATOM 173 CG ASP A 13 8.515 4.464 2.662 1.00 0.00 C ATOM 174 OD1 ASP A 13 8.820 4.714 1.477 1.00 0.00 O ATOM 175 OD2 ASP A 13 9.355 4.161 3.536 1.00 0.00 O ATOM 176 OXT ASP A 13 6.261 7.288 2.092 1.00 0.00 O ATOM 0 H ASP A 13 6.783 3.088 1.077 1.00 0.00 H new ATOM 0 HA ASP A 13 5.110 4.945 2.235 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.932 5.260 3.865 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.743 3.565 3.459 1.00 0.00 H new