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 0.675 -11.475 1.081 1.00 0.00 N ATOM 57 CA GLY A 5 1.109 -10.244 1.720 1.00 0.00 C ATOM 58 C GLY A 5 2.569 -9.937 1.385 1.00 0.00 C ATOM 59 O GLY A 5 2.967 -8.774 1.334 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.476 -9.418 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.990 -10.330 2.800 1.00 0.00 H new ATOM 63 N GLU A 6 3.330 -11.001 1.168 1.00 0.00 N ATOM 64 CA GLU A 6 4.738 -10.860 0.840 1.00 0.00 C ATOM 65 C GLU A 6 4.917 -9.876 -0.319 1.00 0.00 C ATOM 66 O GLU A 6 5.995 -9.315 -0.499 1.00 0.00 O ATOM 67 CB GLU A 6 5.362 -12.216 0.509 1.00 0.00 C ATOM 68 CG GLU A 6 5.832 -12.928 1.780 1.00 0.00 C ATOM 69 CD GLU A 6 7.345 -13.158 1.752 1.00 0.00 C ATOM 70 OE1 GLU A 6 7.801 -14.229 1.324 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.055 -12.174 2.191 1.00 0.00 O ATOM 0 H GLU A 6 2.997 -11.964 1.213 1.00 0.00 H new ATOM 0 HA GLU A 6 5.256 -10.462 1.712 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.634 -12.838 -0.013 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.205 -12.077 -0.167 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.567 -12.333 2.654 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.317 -13.884 1.877 1.00 0.00 H new ATOM 77 N MET A 7 3.842 -9.700 -1.074 1.00 0.00 N ATOM 78 CA MET A 7 3.868 -8.795 -2.211 1.00 0.00 C ATOM 79 C MET A 7 3.218 -7.455 -1.859 1.00 0.00 C ATOM 80 O MET A 7 3.904 -6.441 -1.739 1.00 0.00 O ATOM 81 CB MET A 7 3.124 -9.431 -3.386 1.00 0.00 C ATOM 82 CG MET A 7 4.026 -10.406 -4.145 1.00 0.00 C ATOM 83 SD MET A 7 3.338 -10.748 -5.755 1.00 0.00 S ATOM 84 CE MET A 7 4.577 -11.866 -6.390 1.00 0.00 C ATOM 0 H MET A 7 2.949 -10.168 -0.921 1.00 0.00 H new ATOM 0 HA MET A 7 4.907 -8.613 -2.484 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.242 -9.956 -3.021 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.774 -8.652 -4.063 1.00 0.00 H new ATOM 0 HG2 MET A 7 5.025 -9.983 -4.250 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.130 -11.333 -3.581 1.00 0.00 H new ATOM 0 HE1 MET A 7 4.302 -12.181 -7.397 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.542 -11.361 -6.419 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.644 -12.740 -5.742 1.00 0.00 H new ATOM 92 N ALA A 8 1.903 -7.494 -1.703 1.00 0.00 N ATOM 93 CA ALA A 8 1.153 -6.296 -1.367 1.00 0.00 C ATOM 94 C ALA A 8 1.792 -5.623 -0.150 1.00 0.00 C ATOM 95 O ALA A 8 1.609 -4.427 0.069 1.00 0.00 O ATOM 96 CB ALA A 8 -0.314 -6.662 -1.128 1.00 0.00 C ATOM 0 H ALA A 8 1.337 -8.337 -1.803 1.00 0.00 H new ATOM 0 HA ALA A 8 1.181 -5.582 -2.190 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.877 -5.763 -0.876 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.729 -7.109 -2.031 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.382 -7.375 -0.306 1.00 0.00 H new ATOM 102 N GLY A 9 2.528 -6.422 0.609 1.00 0.00 N ATOM 103 CA GLY A 9 3.195 -5.919 1.797 1.00 0.00 C ATOM 104 C GLY A 9 4.107 -4.739 1.456 1.00 0.00 C ATOM 105 O GLY A 9 4.340 -3.868 2.292 1.00 0.00 O ATOM 0 H GLY A 9 2.677 -7.414 0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.452 -5.608 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.781 -6.716 2.254 1.00 0.00 H new ATOM 109 N ALA A 10 4.598 -4.748 0.225 1.00 0.00 N ATOM 110 CA ALA A 10 5.479 -3.689 -0.237 1.00 0.00 C ATOM 111 C ALA A 10 4.650 -2.613 -0.941 1.00 0.00 C ATOM 112 O ALA A 10 5.112 -1.487 -1.120 1.00 0.00 O ATOM 113 CB ALA A 10 6.557 -4.282 -1.146 1.00 0.00 C ATOM 0 H ALA A 10 4.402 -5.472 -0.466 1.00 0.00 H new ATOM 0 HA ALA A 10 5.986 -3.217 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.218 -3.488 -1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.136 -5.019 -0.590 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.086 -4.762 -2.004 1.00 0.00 H new ATOM 119 N PHE A 11 3.440 -2.997 -1.321 1.00 0.00 N ATOM 120 CA PHE A 11 2.543 -2.079 -2.001 1.00 0.00 C ATOM 121 C PHE A 11 1.907 -1.100 -1.013 1.00 0.00 C ATOM 122 O PHE A 11 1.709 0.071 -1.334 1.00 0.00 O ATOM 123 CB PHE A 11 1.441 -2.924 -2.644 1.00 0.00 C ATOM 124 CG PHE A 11 1.884 -3.669 -3.905 1.00 0.00 C ATOM 125 CD1 PHE A 11 2.959 -4.500 -3.862 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.201 -3.500 -5.069 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.370 -5.191 -5.032 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.611 -4.191 -6.240 1.00 0.00 C ATOM 129 CZ PHE A 11 2.687 -5.022 -6.197 1.00 0.00 C ATOM 0 H PHE A 11 3.060 -3.932 -1.171 1.00 0.00 H new ATOM 0 HA PHE A 11 3.095 -1.499 -2.740 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.080 -3.649 -1.914 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.600 -2.277 -2.893 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.501 -4.635 -2.937 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.347 -2.840 -5.103 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.224 -5.851 -4.998 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.069 -4.057 -7.164 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.999 -5.548 -7.087 1.00 0.00 H new ATOM 138 N VAL A 12 1.604 -1.615 0.170 1.00 0.00 N ATOM 139 CA VAL A 12 0.995 -0.800 1.207 1.00 0.00 C ATOM 140 C VAL A 12 1.745 0.529 1.312 1.00 0.00 C ATOM 141 O VAL A 12 1.133 1.576 1.520 1.00 0.00 O ATOM 142 CB VAL A 12 0.961 -1.574 2.527 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.287 -2.455 2.615 1.00 0.00 C ATOM 144 CG2 VAL A 12 2.233 -2.405 2.708 1.00 0.00 C ATOM 0 H VAL A 12 1.769 -2.587 0.433 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.040 -0.569 0.954 1.00 0.00 H new ATOM 0 HB VAL A 12 0.916 -0.849 3.339 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.286 -2.994 3.563 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.178 -1.831 2.554 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.287 -3.169 1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.183 -2.945 3.654 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.322 -3.117 1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.101 -1.746 2.712 1.00 0.00 H new ATOM 154 N ALA A 13 3.058 0.444 1.164 1.00 0.00 N ATOM 155 CA ALA A 13 3.898 1.627 1.239 1.00 0.00 C ATOM 156 C ALA A 13 3.744 2.440 -0.048 1.00 0.00 C ATOM 157 O ALA A 13 3.481 3.641 -0.001 1.00 0.00 O ATOM 158 CB ALA A 13 5.347 1.210 1.495 1.00 0.00 C ATOM 0 H ALA A 13 3.562 -0.426 0.992 1.00 0.00 H new ATOM 0 HA ALA A 13 3.591 2.263 2.069 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.977 2.098 1.551 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.407 0.662 2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.691 0.572 0.681 1.00 0.00 H new ATOM 164 N VAL A 14 3.915 1.752 -1.167 1.00 0.00 N ATOM 165 CA VAL A 14 3.798 2.395 -2.465 1.00 0.00 C ATOM 166 C VAL A 14 2.479 3.171 -2.529 1.00 0.00 C ATOM 167 O VAL A 14 2.332 4.086 -3.337 1.00 0.00 O ATOM 168 CB VAL A 14 3.932 1.355 -3.579 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.695 1.987 -4.952 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.295 0.663 -3.521 1.00 0.00 C ATOM 0 H VAL A 14 4.134 0.756 -1.202 1.00 0.00 H new ATOM 0 HA VAL A 14 4.606 3.113 -2.609 1.00 0.00 H new ATOM 0 HB VAL A 14 3.164 0.597 -3.424 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.796 1.226 -5.725 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.691 2.411 -4.989 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.428 2.776 -5.121 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.365 -0.071 -4.323 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.085 1.405 -3.639 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.408 0.162 -2.560 1.00 0.00 H new ATOM 180 N PHE A 15 1.555 2.777 -1.666 1.00 0.00 N ATOM 181 CA PHE A 15 0.255 3.423 -1.613 1.00 0.00 C ATOM 182 C PHE A 15 0.280 4.627 -0.671 1.00 0.00 C ATOM 183 O PHE A 15 -0.120 5.726 -1.052 1.00 0.00 O ATOM 184 CB PHE A 15 -0.737 2.390 -1.076 1.00 0.00 C ATOM 185 CG PHE A 15 -2.016 2.998 -0.496 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.865 3.691 -1.302 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.305 2.846 0.824 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.052 4.255 -0.765 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.491 3.410 1.361 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.339 4.103 0.555 1.00 0.00 C ATOM 0 H PHE A 15 1.681 2.017 -0.997 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.025 3.777 -2.605 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.005 1.706 -1.881 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.246 1.797 -0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.636 3.812 -2.350 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.631 2.296 1.464 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.727 4.804 -1.405 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.720 3.289 2.409 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.241 4.533 0.964 1.00 0.00 H new ATOM 199 N LEU A 16 0.754 4.381 0.542 1.00 0.00 N ATOM 200 CA LEU A 16 0.836 5.432 1.542 1.00 0.00 C ATOM 201 C LEU A 16 1.796 6.519 1.055 1.00 0.00 C ATOM 202 O LEU A 16 1.463 7.703 1.078 1.00 0.00 O ATOM 203 CB LEU A 16 1.209 4.847 2.905 1.00 0.00 C ATOM 204 CG LEU A 16 1.275 5.840 4.067 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.089 6.491 4.309 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.824 5.173 5.329 1.00 0.00 C ATOM 0 H LEU A 16 1.085 3.468 0.855 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.137 5.904 1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.484 4.072 3.156 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.179 4.359 2.815 1.00 0.00 H new ATOM 0 HG LEU A 16 1.969 6.636 3.797 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.015 7.192 5.140 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.402 7.024 3.411 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.822 5.721 4.548 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.860 5.901 6.139 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.175 4.345 5.614 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.828 4.797 5.134 1.00 0.00 H new ATOM 217 N LEU A 17 2.970 6.078 0.625 1.00 0.00 N ATOM 218 CA LEU A 17 3.981 6.998 0.134 1.00 0.00 C ATOM 219 C LEU A 17 3.397 7.826 -1.013 1.00 0.00 C ATOM 220 O LEU A 17 3.805 8.965 -1.233 1.00 0.00 O ATOM 221 CB LEU A 17 5.257 6.242 -0.240 1.00 0.00 C ATOM 222 CG LEU A 17 5.855 6.572 -1.610 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.421 7.993 -1.634 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.900 5.532 -2.017 1.00 0.00 C ATOM 0 H LEU A 17 3.243 5.095 0.607 1.00 0.00 H new ATOM 0 HA LEU A 17 4.272 7.698 0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.011 6.443 0.521 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.046 5.173 -0.206 1.00 0.00 H new ATOM 0 HG LEU A 17 5.056 6.532 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.840 8.201 -2.619 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.624 8.706 -1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.203 8.086 -0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.309 5.790 -2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.703 5.516 -1.280 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.434 4.548 -2.067 1.00 0.00 H new ATOM 235 N ALA A 18 2.451 7.220 -1.716 1.00 0.00 N ATOM 236 CA ALA A 18 1.807 7.885 -2.835 1.00 0.00 C ATOM 237 C ALA A 18 0.859 8.963 -2.305 1.00 0.00 C ATOM 238 O ALA A 18 0.764 10.048 -2.877 1.00 0.00 O ATOM 239 CB ALA A 18 1.087 6.850 -3.700 1.00 0.00 C ATOM 0 H ALA A 18 2.115 6.275 -1.532 1.00 0.00 H new ATOM 0 HA ALA A 18 2.547 8.377 -3.466 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.604 7.350 -4.539 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.809 6.125 -4.076 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.334 6.336 -3.102 1.00 0.00 H new ATOM 245 N MET A 19 0.182 8.627 -1.217 1.00 0.00 N ATOM 246 CA MET A 19 -0.755 9.552 -0.603 1.00 0.00 C ATOM 247 C MET A 19 -0.027 10.559 0.289 1.00 0.00 C ATOM 248 O MET A 19 -0.655 11.427 0.894 1.00 0.00 O ATOM 249 CB MET A 19 -1.771 8.771 0.232 1.00 0.00 C ATOM 250 CG MET A 19 -3.182 8.918 -0.341 1.00 0.00 C ATOM 251 SD MET A 19 -4.380 8.940 0.982 1.00 0.00 S ATOM 252 CE MET A 19 -4.593 10.702 1.177 1.00 0.00 C ATOM 0 H MET A 19 0.264 7.727 -0.745 1.00 0.00 H new ATOM 0 HA MET A 19 -1.267 10.100 -1.394 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.493 7.717 0.257 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.754 9.130 1.261 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.253 9.837 -0.922 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.395 8.093 -1.021 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.315 10.896 1.970 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.637 11.157 1.437 1.00 0.00 H new ATOM 0 HE3 MET A 19 -4.957 11.130 0.243 1.00 0.00 H new