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= -0.162 (180deg=-3!) USER MOD ----------------------------------------------------------------- ATOM 43 N ASP A 4 -6.836 -1.567 -0.673 1.00 0.00 N ATOM 44 CA ASP A 4 -7.386 -2.799 -0.121 1.00 0.00 C ATOM 45 C ASP A 4 -6.319 -3.889 -0.059 1.00 0.00 C ATOM 46 O ASP A 4 -6.348 -4.751 0.820 1.00 0.00 O ATOM 47 CB ASP A 4 -8.573 -3.275 -0.963 1.00 0.00 C ATOM 48 CG ASP A 4 -9.196 -4.548 -0.423 1.00 0.00 C ATOM 49 OD1 ASP A 4 -9.661 -4.535 0.736 1.00 0.00 O ATOM 50 OD2 ASP A 4 -9.218 -5.556 -1.158 1.00 0.00 O ATOM 0 HA ASP A 4 -7.730 -2.594 0.893 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.329 -2.490 -0.996 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.243 -3.443 -1.988 1.00 0.00 H new ATOM 55 N ASP A 5 -5.380 -3.845 -0.998 1.00 0.00 N ATOM 56 CA ASP A 5 -4.305 -4.828 -1.051 1.00 0.00 C ATOM 57 C ASP A 5 -3.473 -4.791 0.228 1.00 0.00 C ATOM 58 O ASP A 5 -3.061 -3.723 0.680 1.00 0.00 O ATOM 59 CB ASP A 5 -3.410 -4.571 -2.266 1.00 0.00 C ATOM 60 CG ASP A 5 -2.280 -5.578 -2.382 1.00 0.00 C ATOM 61 OD1 ASP A 5 -2.193 -6.476 -1.518 1.00 0.00 O ATOM 62 OD2 ASP A 5 -1.483 -5.467 -3.337 1.00 0.00 O ATOM 0 H ASP A 5 -5.342 -3.139 -1.733 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.753 -5.817 -1.143 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.015 -4.604 -3.172 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.991 -3.567 -2.198 1.00 0.00 H new ATOM 67 N ASP A 6 -3.230 -5.964 0.805 1.00 0.00 N ATOM 68 CA ASP A 6 -2.453 -6.071 2.025 1.00 0.00 C ATOM 69 C ASP A 6 -1.046 -5.514 1.828 1.00 0.00 C ATOM 70 O ASP A 6 -0.116 -6.251 1.501 1.00 0.00 O ATOM 71 CB ASP A 6 -2.383 -7.532 2.458 1.00 0.00 C ATOM 72 CG ASP A 6 -3.754 -8.121 2.728 1.00 0.00 C ATOM 73 OD1 ASP A 6 -4.462 -7.598 3.614 1.00 0.00 O ATOM 74 OD2 ASP A 6 -4.121 -9.105 2.052 1.00 0.00 O ATOM 0 H ASP A 6 -3.564 -6.856 0.441 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.942 -5.484 2.802 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.887 -8.115 1.682 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.772 -7.613 3.357 1.00 0.00 H new ATOM 79 N MET A 7 -0.897 -4.209 2.032 1.00 0.00 N ATOM 80 CA MET A 7 0.396 -3.554 1.877 1.00 0.00 C ATOM 81 C MET A 7 0.360 -2.139 2.445 1.00 0.00 C ATOM 82 O MET A 7 -0.711 -1.562 2.634 1.00 0.00 O ATOM 83 CB MET A 7 0.797 -3.513 0.401 1.00 0.00 C ATOM 84 CG MET A 7 -0.189 -2.760 -0.476 1.00 0.00 C ATOM 85 SD MET A 7 0.310 -2.729 -2.209 1.00 0.00 S ATOM 86 CE MET A 7 -1.035 -1.792 -2.932 1.00 0.00 C ATOM 0 H MET A 7 -1.656 -3.585 2.305 1.00 0.00 H new ATOM 0 HA MET A 7 1.136 -4.131 2.432 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.779 -3.047 0.313 1.00 0.00 H new ATOM 0 HB3 MET A 7 0.894 -4.534 0.031 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.172 -3.224 -0.393 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.287 -1.738 -0.111 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.505 -2.379 -3.721 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.773 -1.562 -2.163 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.647 -0.864 -3.352 1.00 0.00 H new ATOM 96 N GLY A 8 1.538 -1.585 2.716 1.00 0.00 N ATOM 97 CA GLY A 8 1.618 -0.243 3.260 1.00 0.00 C ATOM 98 C GLY A 8 2.830 -0.049 4.150 1.00 0.00 C ATOM 99 O GLY A 8 2.701 0.074 5.368 1.00 0.00 O ATOM 0 H GLY A 8 2.438 -2.042 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.653 0.476 2.441 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.714 -0.031 3.831 1.00 0.00 H new ATOM 103 N PHE A 9 4.011 -0.023 3.540 1.00 0.00 N ATOM 104 CA PHE A 9 5.248 0.155 4.279 1.00 0.00 C ATOM 105 C PHE A 9 6.328 0.757 3.376 1.00 0.00 C ATOM 106 O PHE A 9 6.019 1.562 2.497 1.00 0.00 O ATOM 107 CB PHE A 9 5.672 -1.183 4.904 1.00 0.00 C ATOM 108 CG PHE A 9 5.777 -2.333 3.933 1.00 0.00 C ATOM 109 CD1 PHE A 9 6.774 -2.377 2.970 1.00 0.00 C ATOM 110 CD2 PHE A 9 4.864 -3.373 3.989 1.00 0.00 C ATOM 111 CE1 PHE A 9 6.856 -3.437 2.087 1.00 0.00 C ATOM 112 CE2 PHE A 9 4.942 -4.435 3.108 1.00 0.00 C ATOM 113 CZ PHE A 9 5.940 -4.467 2.155 1.00 0.00 C ATOM 0 H PHE A 9 4.133 -0.124 2.532 1.00 0.00 H new ATOM 0 HA PHE A 9 5.096 0.862 5.094 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.637 -1.050 5.392 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.955 -1.447 5.682 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.494 -1.574 2.909 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.080 -3.354 4.732 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.638 -3.459 1.343 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.223 -5.239 3.165 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.004 -5.295 1.465 1.00 0.00 H new ATOM 123 N GLY A 10 7.587 0.393 3.593 1.00 0.00 N ATOM 124 CA GLY A 10 8.663 0.941 2.786 1.00 0.00 C ATOM 125 C GLY A 10 8.548 0.642 1.296 1.00 0.00 C ATOM 126 O GLY A 10 9.399 1.071 0.517 1.00 0.00 O ATOM 0 H GLY A 10 7.882 -0.269 4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.692 2.022 2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.611 0.547 3.151 1.00 0.00 H new ATOM 130 N LEU A 11 7.510 -0.084 0.887 1.00 0.00 N ATOM 131 CA LEU A 11 7.327 -0.411 -0.523 1.00 0.00 C ATOM 132 C LEU A 11 7.008 0.849 -1.319 1.00 0.00 C ATOM 133 O LEU A 11 7.484 1.028 -2.440 1.00 0.00 O ATOM 134 CB LEU A 11 6.208 -1.448 -0.687 1.00 0.00 C ATOM 135 CG LEU A 11 5.999 -1.988 -2.108 1.00 0.00 C ATOM 136 CD1 LEU A 11 5.019 -3.152 -2.101 1.00 0.00 C ATOM 137 CD2 LEU A 11 5.534 -0.896 -3.059 1.00 0.00 C ATOM 0 H LEU A 11 6.789 -0.454 1.507 1.00 0.00 H new ATOM 0 HA LEU A 11 8.253 -0.838 -0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.419 -2.289 -0.027 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.273 -1.002 -0.347 1.00 0.00 H new ATOM 0 HG LEU A 11 6.962 -2.349 -2.469 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.884 -3.521 -3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.410 -3.953 -1.474 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.060 -2.817 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.397 -1.316 -4.056 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.589 -0.484 -2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.283 -0.105 -3.099 1.00 0.00 H new ATOM 148 N PHE A 12 6.204 1.718 -0.725 1.00 0.00 N ATOM 149 CA PHE A 12 5.815 2.969 -1.366 1.00 0.00 C ATOM 150 C PHE A 12 5.642 4.089 -0.342 1.00 0.00 C ATOM 151 O PHE A 12 4.985 5.094 -0.615 1.00 0.00 O ATOM 152 CB PHE A 12 4.524 2.778 -2.169 1.00 0.00 C ATOM 153 CG PHE A 12 3.371 2.236 -1.364 1.00 0.00 C ATOM 154 CD1 PHE A 12 2.851 2.944 -0.292 1.00 0.00 C ATOM 155 CD2 PHE A 12 2.808 1.010 -1.686 1.00 0.00 C ATOM 156 CE1 PHE A 12 1.794 2.440 0.443 1.00 0.00 C ATOM 157 CE2 PHE A 12 1.752 0.502 -0.955 1.00 0.00 C ATOM 158 CZ PHE A 12 1.244 1.218 0.110 1.00 0.00 C ATOM 0 H PHE A 12 5.806 1.581 0.204 1.00 0.00 H new ATOM 0 HA PHE A 12 6.616 3.258 -2.047 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.233 3.736 -2.601 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.723 2.101 -3.000 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.277 3.901 -0.028 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.200 0.445 -2.519 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.399 3.001 1.277 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.324 -0.455 -1.216 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.417 0.823 0.682 1.00 0.00 H new ATOM 168 N ASP A 13 6.237 3.913 0.836 1.00 0.00 N ATOM 169 CA ASP A 13 6.145 4.912 1.897 1.00 0.00 C ATOM 170 C ASP A 13 6.523 6.298 1.382 1.00 0.00 C ATOM 171 O ASP A 13 7.029 6.388 0.244 1.00 0.00 O ATOM 172 CB ASP A 13 7.055 4.528 3.067 1.00 0.00 C ATOM 173 CG ASP A 13 8.517 4.462 2.667 1.00 0.00 C ATOM 174 OD1 ASP A 13 8.822 4.712 1.481 1.00 0.00 O ATOM 175 OD2 ASP A 13 9.357 4.158 3.538 1.00 0.00 O ATOM 176 OXT ASP A 13 6.307 7.282 2.121 1.00 0.00 O ATOM 0 H ASP A 13 6.787 3.089 1.079 1.00 0.00 H new ATOM 0 HA ASP A 13 5.111 4.943 2.240 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.934 5.254 3.871 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.745 3.560 3.462 1.00 0.00 H new