USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 60 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 3 SER OG : rot -26:sc= 0.0407 USER MOD Single : A 7 MET CE :methyl -171:sc= 0 (180deg=-0.11) USER MOD ----------------------------------------------------------------- ATOM 33 N SER A 3 -4.322 -0.448 -0.868 1.00 0.00 N ATOM 34 CA SER A 3 -4.047 -1.619 -1.742 1.00 0.00 C ATOM 35 C SER A 3 -3.838 -1.232 -3.212 1.00 0.00 C ATOM 36 O SER A 3 -3.788 -2.105 -4.090 1.00 0.00 O ATOM 37 CB SER A 3 -5.153 -2.678 -1.617 1.00 0.00 C ATOM 38 OG SER A 3 -6.420 -2.144 -1.957 1.00 0.00 O ATOM 0 HA SER A 3 -3.109 -2.047 -1.389 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.926 -3.522 -2.268 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.179 -3.060 -0.597 1.00 0.00 H new ATOM 0 HG SER A 3 -6.422 -1.178 -1.794 1.00 0.00 H new ATOM 44 N ASP A 4 -3.677 0.081 -3.462 1.00 0.00 N ATOM 45 CA ASP A 4 -3.431 0.599 -4.816 1.00 0.00 C ATOM 46 C ASP A 4 -1.992 0.282 -5.229 1.00 0.00 C ATOM 47 O ASP A 4 -1.572 0.562 -6.359 1.00 0.00 O ATOM 48 CB ASP A 4 -3.712 2.114 -4.880 1.00 0.00 C ATOM 49 CG ASP A 4 -2.910 2.935 -3.875 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.082 2.726 -2.655 1.00 0.00 O ATOM 51 OD2 ASP A 4 -2.107 3.786 -4.313 1.00 0.00 O ATOM 0 H ASP A 4 -3.713 0.801 -2.741 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.110 0.113 -5.516 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.491 2.472 -5.885 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.775 2.284 -4.707 1.00 0.00 H new ATOM 56 N ASP A 5 -1.265 -0.318 -4.274 1.00 0.00 N ATOM 57 CA ASP A 5 0.126 -0.719 -4.452 1.00 0.00 C ATOM 58 C ASP A 5 0.287 -2.198 -4.105 1.00 0.00 C ATOM 59 O ASP A 5 0.609 -3.016 -4.975 1.00 0.00 O ATOM 60 CB ASP A 5 1.030 0.143 -3.562 1.00 0.00 C ATOM 61 CG ASP A 5 0.971 1.621 -3.917 1.00 0.00 C ATOM 62 OD1 ASP A 5 1.356 1.983 -5.053 1.00 0.00 O ATOM 63 OD2 ASP A 5 0.539 2.418 -3.059 1.00 0.00 O ATOM 0 H ASP A 5 -1.636 -0.538 -3.350 1.00 0.00 H new ATOM 0 HA ASP A 5 0.416 -0.572 -5.492 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.737 0.012 -2.520 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.059 -0.206 -3.650 1.00 0.00 H new ATOM 68 N ASP A 6 0.041 -2.520 -2.821 1.00 0.00 N ATOM 69 CA ASP A 6 0.122 -3.884 -2.295 1.00 0.00 C ATOM 70 C ASP A 6 -0.878 -4.067 -1.157 1.00 0.00 C ATOM 71 O ASP A 6 -1.704 -4.987 -1.178 1.00 0.00 O ATOM 72 CB ASP A 6 1.557 -4.207 -1.824 1.00 0.00 C ATOM 73 CG ASP A 6 2.110 -3.208 -0.811 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.256 -2.015 -1.161 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.396 -3.623 0.333 1.00 0.00 O ATOM 0 H ASP A 6 -0.222 -1.829 -2.118 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.131 -4.581 -3.094 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.569 -5.203 -1.382 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.217 -4.235 -2.691 1.00 0.00 H new ATOM 80 N MET A 7 -0.779 -3.162 -0.174 1.00 0.00 N ATOM 81 CA MET A 7 -1.647 -3.149 1.011 1.00 0.00 C ATOM 82 C MET A 7 -2.064 -1.715 1.341 1.00 0.00 C ATOM 83 O MET A 7 -2.010 -0.838 0.474 1.00 0.00 O ATOM 84 CB MET A 7 -0.922 -3.768 2.217 1.00 0.00 C ATOM 85 CG MET A 7 -0.526 -5.234 2.037 1.00 0.00 C ATOM 86 SD MET A 7 -1.934 -6.356 1.824 1.00 0.00 S ATOM 87 CE MET A 7 -2.717 -6.294 3.438 1.00 0.00 C ATOM 0 H MET A 7 -0.088 -2.412 -0.179 1.00 0.00 H new ATOM 0 HA MET A 7 -2.536 -3.741 0.793 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.024 -3.185 2.423 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.565 -3.684 3.093 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.128 -5.319 1.169 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.052 -5.553 2.904 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.495 -7.055 3.494 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.972 -6.479 4.211 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.160 -5.310 3.590 1.00 0.00 H new ATOM 97 N GLY A 8 -2.452 -1.477 2.609 1.00 0.00 N ATOM 98 CA GLY A 8 -2.847 -0.143 3.056 1.00 0.00 C ATOM 99 C GLY A 8 -1.648 0.768 3.277 1.00 0.00 C ATOM 100 O GLY A 8 -1.728 1.745 4.031 1.00 0.00 O ATOM 0 H GLY A 8 -2.498 -2.194 3.333 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.510 0.305 2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.414 -0.226 3.983 1.00 0.00 H new ATOM 104 N PHE A 9 -0.540 0.421 2.604 1.00 0.00 N ATOM 105 CA PHE A 9 0.714 1.154 2.674 1.00 0.00 C ATOM 106 C PHE A 9 0.775 2.206 1.564 1.00 0.00 C ATOM 107 O PHE A 9 -0.268 2.598 1.027 1.00 0.00 O ATOM 108 CB PHE A 9 1.873 0.150 2.545 1.00 0.00 C ATOM 109 CG PHE A 9 1.978 -0.870 3.668 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.868 -1.578 4.121 1.00 0.00 C ATOM 111 CD2 PHE A 9 3.202 -1.123 4.259 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.983 -2.507 5.136 1.00 0.00 C ATOM 113 CE2 PHE A 9 3.324 -2.051 5.276 1.00 0.00 C ATOM 114 CZ PHE A 9 2.213 -2.743 5.716 1.00 0.00 C ATOM 0 H PHE A 9 -0.499 -0.391 1.989 1.00 0.00 H new ATOM 0 HA PHE A 9 0.791 1.676 3.628 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.766 -0.384 1.601 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.809 0.706 2.493 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.097 -1.398 3.672 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.077 -0.587 3.921 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.112 -3.048 5.475 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.288 -2.235 5.726 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.306 -3.467 6.512 1.00 0.00 H new ATOM 124 N GLY A 10 1.989 2.652 1.223 1.00 0.00 N ATOM 125 CA GLY A 10 2.155 3.647 0.179 1.00 0.00 C ATOM 126 C GLY A 10 3.378 3.396 -0.681 1.00 0.00 C ATOM 127 O GLY A 10 4.458 3.923 -0.391 1.00 0.00 O ATOM 0 H GLY A 10 2.858 2.338 1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.267 3.656 -0.453 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.232 4.635 0.633 1.00 0.00 H new ATOM 131 N LEU A 11 3.197 2.594 -1.756 1.00 0.00 N ATOM 132 CA LEU A 11 4.267 2.243 -2.720 1.00 0.00 C ATOM 133 C LEU A 11 5.489 1.569 -2.056 1.00 0.00 C ATOM 134 O LEU A 11 6.644 1.886 -2.380 1.00 0.00 O ATOM 135 CB LEU A 11 4.685 3.500 -3.517 1.00 0.00 C ATOM 136 CG LEU A 11 3.617 4.113 -4.452 1.00 0.00 C ATOM 137 CD1 LEU A 11 2.423 4.691 -3.686 1.00 0.00 C ATOM 138 CD2 LEU A 11 4.246 5.191 -5.306 1.00 0.00 C ATOM 0 H LEU A 11 2.297 2.169 -1.981 1.00 0.00 H new ATOM 0 HA LEU A 11 3.856 1.500 -3.403 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.996 4.266 -2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.559 3.248 -4.117 1.00 0.00 H new ATOM 0 HG LEU A 11 3.237 3.307 -5.080 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.705 5.108 -4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.945 3.901 -3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.768 5.476 -3.013 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.491 5.621 -5.964 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.655 5.971 -4.664 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.046 4.759 -5.906 1.00 0.00 H new ATOM 149 N PHE A 12 5.214 0.622 -1.140 1.00 0.00 N ATOM 150 CA PHE A 12 6.260 -0.129 -0.432 1.00 0.00 C ATOM 151 C PHE A 12 6.649 -1.394 -1.196 1.00 0.00 C ATOM 152 O PHE A 12 7.647 -2.045 -0.862 1.00 0.00 O ATOM 153 CB PHE A 12 5.781 -0.495 0.984 1.00 0.00 C ATOM 154 CG PHE A 12 5.644 0.670 1.945 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.979 1.840 1.596 1.00 0.00 C ATOM 156 CD2 PHE A 12 6.192 0.583 3.209 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.867 2.889 2.485 1.00 0.00 C ATOM 158 CE2 PHE A 12 6.084 1.629 4.108 1.00 0.00 C ATOM 159 CZ PHE A 12 5.421 2.785 3.745 1.00 0.00 C ATOM 0 H PHE A 12 4.265 0.359 -0.873 1.00 0.00 H new ATOM 0 HA PHE A 12 7.142 0.507 -0.361 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.815 -0.994 0.905 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.479 -1.216 1.410 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.543 1.929 0.612 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.714 -0.316 3.501 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.347 3.790 2.196 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.518 1.542 5.093 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.336 3.604 4.444 1.00 0.00 H new