USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.401 -7.703 0.061 1.00 0.00 N ATOM 57 CA GLU A 4 -6.974 -7.999 0.032 1.00 0.00 C ATOM 58 C GLU A 4 -6.259 -7.137 -1.001 1.00 0.00 C ATOM 59 O GLU A 4 -5.196 -6.577 -0.730 1.00 0.00 O ATOM 60 CB GLU A 4 -6.745 -9.480 -0.275 1.00 0.00 C ATOM 61 CG GLU A 4 -5.528 -10.065 0.421 1.00 0.00 C ATOM 62 CD GLU A 4 -5.794 -10.404 1.874 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.814 -9.474 2.707 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.987 -11.600 2.179 1.00 0.00 O ATOM 0 HA GLU A 4 -6.562 -7.771 1.015 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.629 -10.045 0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.633 -9.606 -1.352 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.210 -10.965 -0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.704 -9.354 0.363 1.00 0.00 H new ATOM 71 N GLN A 5 -6.850 -7.035 -2.185 1.00 0.00 N ATOM 72 CA GLN A 5 -6.272 -6.240 -3.263 1.00 0.00 C ATOM 73 C GLN A 5 -6.255 -4.760 -2.897 1.00 0.00 C ATOM 74 O GLN A 5 -5.323 -4.036 -3.243 1.00 0.00 O ATOM 75 CB GLN A 5 -7.060 -6.450 -4.557 1.00 0.00 C ATOM 76 CG GLN A 5 -6.961 -7.863 -5.107 1.00 0.00 C ATOM 77 CD GLN A 5 -7.250 -7.932 -6.594 1.00 0.00 C ATOM 78 OE1 GLN A 5 -6.466 -7.455 -7.414 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.383 -8.528 -6.949 1.00 0.00 N ATOM 0 H GLN A 5 -7.730 -7.493 -2.424 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.244 -6.569 -3.415 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.108 -6.212 -4.377 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.699 -5.750 -5.310 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.961 -8.254 -4.916 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.662 -8.506 -4.574 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.004 -8.910 -6.235 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.632 -8.604 -7.935 1.00 0.00 H new ATOM 88 N ARG A 6 -7.291 -4.317 -2.192 1.00 0.00 N ATOM 89 CA ARG A 6 -7.392 -2.925 -1.776 1.00 0.00 C ATOM 90 C ARG A 6 -6.284 -2.576 -0.791 1.00 0.00 C ATOM 91 O ARG A 6 -5.696 -1.496 -0.854 1.00 0.00 O ATOM 92 CB ARG A 6 -8.757 -2.662 -1.142 1.00 0.00 C ATOM 93 CG ARG A 6 -9.298 -1.267 -1.411 1.00 0.00 C ATOM 94 CD ARG A 6 -8.808 -0.268 -0.374 1.00 0.00 C ATOM 95 NE ARG A 6 -9.288 -0.590 0.967 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.340 0.287 1.967 1.00 0.00 C ATOM 97 NH1 ARG A 6 -8.939 1.540 1.783 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.793 -0.088 3.156 1.00 0.00 N ATOM 0 H ARG A 6 -8.072 -4.903 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.282 -2.295 -2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.469 -3.397 -1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.682 -2.811 -0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.990 -0.942 -2.405 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.388 -1.292 -1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.718 -0.251 -0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.143 0.732 -0.648 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.602 -1.543 1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.589 1.835 0.871 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.981 2.207 2.553 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.102 -1.049 3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.833 0.584 3.922 1.00 0.00 H new ATOM 112 N ALA A 7 -6.002 -3.502 0.118 1.00 0.00 N ATOM 113 CA ALA A 7 -4.962 -3.301 1.119 1.00 0.00 C ATOM 114 C ALA A 7 -3.611 -3.050 0.460 1.00 0.00 C ATOM 115 O ALA A 7 -2.765 -2.342 1.007 1.00 0.00 O ATOM 116 CB ALA A 7 -4.884 -4.504 2.047 1.00 0.00 C ATOM 0 H ALA A 7 -6.480 -4.401 0.182 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.221 -2.420 1.706 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.103 -4.341 2.790 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.841 -4.638 2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.651 -5.397 1.467 1.00 0.00 H new ATOM 122 N ILE A 8 -3.413 -3.635 -0.717 1.00 0.00 N ATOM 123 CA ILE A 8 -2.165 -3.475 -1.451 1.00 0.00 C ATOM 124 C ILE A 8 -2.020 -2.056 -1.989 1.00 0.00 C ATOM 125 O ILE A 8 -1.021 -1.382 -1.737 1.00 0.00 O ATOM 126 CB ILE A 8 -2.079 -4.469 -2.626 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.298 -5.899 -2.127 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.736 -4.347 -3.330 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.207 -6.392 -1.203 1.00 0.00 C ATOM 0 H ILE A 8 -4.103 -4.225 -1.183 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.355 -3.677 -0.750 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.864 -4.229 -3.344 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.254 -5.951 -1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.366 -6.568 -2.985 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.693 -5.056 -4.157 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.617 -3.334 -3.714 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.066 -4.564 -2.624 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.429 -7.412 -0.889 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.251 -6.373 -1.726 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.153 -5.747 -0.326 1.00 0.00 H new ATOM 141 N ARG A 9 -3.022 -1.613 -2.736 1.00 0.00 N ATOM 142 CA ARG A 9 -3.015 -0.276 -3.323 1.00 0.00 C ATOM 143 C ARG A 9 -2.761 0.793 -2.263 1.00 0.00 C ATOM 144 O ARG A 9 -2.081 1.785 -2.521 1.00 0.00 O ATOM 145 CB ARG A 9 -4.343 -0.001 -4.031 1.00 0.00 C ATOM 146 CG ARG A 9 -4.234 1.020 -5.151 1.00 0.00 C ATOM 147 CD ARG A 9 -5.248 0.750 -6.251 1.00 0.00 C ATOM 148 NE ARG A 9 -6.590 1.192 -5.878 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.699 0.805 -6.503 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.631 -0.031 -7.532 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.880 1.254 -6.100 1.00 0.00 N ATOM 0 H ARG A 9 -3.855 -2.161 -2.952 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.204 -0.235 -4.050 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.728 -0.936 -4.439 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.070 0.351 -3.299 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.390 2.021 -4.749 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.228 0.997 -5.569 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.938 1.261 -7.163 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.266 -0.317 -6.474 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.682 1.835 -5.092 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.726 -0.380 -7.847 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.484 -0.325 -8.008 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.939 1.897 -5.310 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.730 0.957 -6.580 1.00 0.00 H new ATOM 165 N LEU A 10 -3.315 0.586 -1.074 1.00 0.00 N ATOM 166 CA LEU A 10 -3.147 1.536 0.020 1.00 0.00 C ATOM 167 C LEU A 10 -1.856 1.267 0.788 1.00 0.00 C ATOM 168 O LEU A 10 -1.278 2.176 1.384 1.00 0.00 O ATOM 169 CB LEU A 10 -4.345 1.472 0.971 1.00 0.00 C ATOM 170 CG LEU A 10 -4.583 0.111 1.628 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.798 0.000 2.927 1.00 0.00 C ATOM 172 CD2 LEU A 10 -6.069 -0.103 1.881 1.00 0.00 C ATOM 0 H LEU A 10 -3.883 -0.229 -0.843 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.088 2.536 -0.411 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.207 2.217 1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.242 1.753 0.419 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.233 -0.667 0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.980 -0.975 3.380 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.734 0.111 2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.117 0.784 3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.222 -1.076 2.349 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.442 0.680 2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.608 -0.067 0.934 1.00 0.00 H new ATOM 184 N ALA A 11 -1.406 0.017 0.769 1.00 0.00 N ATOM 185 CA ALA A 11 -0.181 -0.364 1.463 1.00 0.00 C ATOM 186 C ALA A 11 1.054 -0.032 0.632 1.00 0.00 C ATOM 187 O ALA A 11 2.142 0.163 1.172 1.00 0.00 O ATOM 188 CB ALA A 11 -0.206 -1.847 1.803 1.00 0.00 C ATOM 0 H ALA A 11 -1.871 -0.749 0.281 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.127 0.211 2.388 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.714 -2.117 2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.060 -2.058 2.447 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.291 -2.429 0.885 1.00 0.00 H new