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 1.318 -11.465 1.108 1.00 0.00 N ATOM 57 CA GLY A 5 1.698 -10.228 1.769 1.00 0.00 C ATOM 58 C GLY A 5 3.048 -9.724 1.253 1.00 0.00 C ATOM 59 O GLY A 5 3.297 -8.520 1.231 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.933 -9.470 1.598 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.753 -10.389 2.846 1.00 0.00 H new ATOM 63 N GLU A 6 3.883 -10.671 0.852 1.00 0.00 N ATOM 64 CA GLU A 6 5.201 -10.338 0.339 1.00 0.00 C ATOM 65 C GLU A 6 5.083 -9.353 -0.826 1.00 0.00 C ATOM 66 O GLU A 6 6.054 -8.685 -1.180 1.00 0.00 O ATOM 67 CB GLU A 6 5.959 -11.598 -0.084 1.00 0.00 C ATOM 68 CG GLU A 6 6.937 -12.041 1.006 1.00 0.00 C ATOM 69 CD GLU A 6 8.385 -11.928 0.522 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.730 -12.482 -0.533 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.161 -11.236 1.284 1.00 0.00 O ATOM 0 H GLU A 6 3.673 -11.669 0.872 1.00 0.00 H new ATOM 0 HA GLU A 6 5.771 -9.861 1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.251 -12.401 -0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.502 -11.406 -1.009 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.798 -11.427 1.896 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.725 -13.071 1.293 1.00 0.00 H new ATOM 77 N MET A 7 3.886 -9.293 -1.390 1.00 0.00 N ATOM 78 CA MET A 7 3.629 -8.399 -2.506 1.00 0.00 C ATOM 79 C MET A 7 2.903 -7.135 -2.042 1.00 0.00 C ATOM 80 O MET A 7 3.491 -6.055 -2.009 1.00 0.00 O ATOM 81 CB MET A 7 2.776 -9.122 -3.552 1.00 0.00 C ATOM 82 CG MET A 7 3.646 -9.986 -4.466 1.00 0.00 C ATOM 83 SD MET A 7 3.240 -9.667 -6.175 1.00 0.00 S ATOM 84 CE MET A 7 4.792 -10.098 -6.947 1.00 0.00 C ATOM 0 H MET A 7 3.083 -9.849 -1.095 1.00 0.00 H new ATOM 0 HA MET A 7 4.585 -8.107 -2.940 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.034 -9.746 -3.053 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.229 -8.392 -4.148 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.700 -9.772 -4.288 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.492 -11.041 -4.238 1.00 0.00 H new ATOM 0 HE1 MET A 7 4.714 -9.956 -8.025 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.584 -9.461 -6.553 1.00 0.00 H new ATOM 0 HE3 MET A 7 5.027 -11.141 -6.735 1.00 0.00 H new ATOM 92 N ALA A 8 1.637 -7.311 -1.694 1.00 0.00 N ATOM 93 CA ALA A 8 0.826 -6.198 -1.233 1.00 0.00 C ATOM 94 C ALA A 8 1.515 -5.529 -0.042 1.00 0.00 C ATOM 95 O ALA A 8 1.217 -4.383 0.289 1.00 0.00 O ATOM 96 CB ALA A 8 -0.579 -6.697 -0.888 1.00 0.00 C ATOM 0 H ALA A 8 1.153 -8.208 -1.722 1.00 0.00 H new ATOM 0 HA ALA A 8 0.722 -5.449 -2.018 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.187 -5.861 -0.542 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.037 -7.137 -1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.515 -7.449 -0.102 1.00 0.00 H new ATOM 102 N GLY A 9 2.425 -6.273 0.569 1.00 0.00 N ATOM 103 CA GLY A 9 3.159 -5.768 1.716 1.00 0.00 C ATOM 104 C GLY A 9 4.009 -4.554 1.331 1.00 0.00 C ATOM 105 O GLY A 9 4.265 -3.683 2.161 1.00 0.00 O ATOM 0 H GLY A 9 2.671 -7.223 0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.461 -5.492 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.800 -6.553 2.117 1.00 0.00 H new ATOM 109 N ALA A 10 4.422 -4.538 0.073 1.00 0.00 N ATOM 110 CA ALA A 10 5.238 -3.447 -0.432 1.00 0.00 C ATOM 111 C ALA A 10 4.328 -2.354 -0.996 1.00 0.00 C ATOM 112 O ALA A 10 4.750 -1.209 -1.155 1.00 0.00 O ATOM 113 CB ALA A 10 6.220 -3.983 -1.475 1.00 0.00 C ATOM 0 H ALA A 10 4.207 -5.263 -0.612 1.00 0.00 H new ATOM 0 HA ALA A 10 5.826 -3.005 0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.832 -3.164 -1.853 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.863 -4.735 -1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.666 -4.433 -2.299 1.00 0.00 H new ATOM 119 N PHE A 11 3.095 -2.745 -1.283 1.00 0.00 N ATOM 120 CA PHE A 11 2.121 -1.812 -1.826 1.00 0.00 C ATOM 121 C PHE A 11 1.624 -0.848 -0.747 1.00 0.00 C ATOM 122 O PHE A 11 1.524 0.355 -0.983 1.00 0.00 O ATOM 123 CB PHE A 11 0.941 -2.644 -2.334 1.00 0.00 C ATOM 124 CG PHE A 11 -0.383 -1.879 -2.382 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.584 -0.926 -3.331 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.360 -2.153 -1.476 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.812 -0.215 -3.377 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.589 -1.443 -1.521 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.789 -0.490 -2.471 1.00 0.00 C ATOM 0 H PHE A 11 2.748 -3.695 -1.150 1.00 0.00 H new ATOM 0 HA PHE A 11 2.575 -1.221 -2.621 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.173 -3.012 -3.333 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.822 -3.517 -1.692 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.192 -0.710 -4.051 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.201 -2.910 -0.723 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.970 0.543 -4.130 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.365 -1.660 -0.801 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.724 0.049 -2.506 1.00 0.00 H new ATOM 138 N VAL A 12 1.326 -1.413 0.414 1.00 0.00 N ATOM 139 CA VAL A 12 0.842 -0.619 1.530 1.00 0.00 C ATOM 140 C VAL A 12 1.637 0.686 1.605 1.00 0.00 C ATOM 141 O VAL A 12 1.077 1.743 1.892 1.00 0.00 O ATOM 142 CB VAL A 12 0.910 -1.436 2.822 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.383 -2.224 3.042 1.00 0.00 C ATOM 144 CG2 VAL A 12 2.125 -2.364 2.820 1.00 0.00 C ATOM 0 H VAL A 12 1.411 -2.411 0.606 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.205 -0.353 1.384 1.00 0.00 H new ATOM 0 HB VAL A 12 1.022 -0.740 3.653 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.308 -2.796 3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.223 -1.533 3.110 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.540 -2.906 2.206 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.150 -2.933 3.749 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.057 -3.050 1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.036 -1.771 2.733 1.00 0.00 H new ATOM 154 N ALA A 13 2.930 0.570 1.342 1.00 0.00 N ATOM 155 CA ALA A 13 3.808 1.727 1.376 1.00 0.00 C ATOM 156 C ALA A 13 3.652 2.518 0.075 1.00 0.00 C ATOM 157 O ALA A 13 3.426 3.727 0.103 1.00 0.00 O ATOM 158 CB ALA A 13 5.249 1.269 1.610 1.00 0.00 C ATOM 0 H ALA A 13 3.391 -0.308 1.104 1.00 0.00 H new ATOM 0 HA ALA A 13 3.539 2.389 2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.907 2.137 1.635 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.312 0.738 2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.556 0.605 0.802 1.00 0.00 H new ATOM 164 N VAL A 14 3.779 1.804 -1.033 1.00 0.00 N ATOM 165 CA VAL A 14 3.655 2.424 -2.342 1.00 0.00 C ATOM 166 C VAL A 14 2.317 3.161 -2.427 1.00 0.00 C ATOM 167 O VAL A 14 2.135 4.029 -3.279 1.00 0.00 O ATOM 168 CB VAL A 14 3.829 1.371 -3.438 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.552 1.968 -4.820 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.222 0.745 -3.381 1.00 0.00 C ATOM 0 H VAL A 14 3.967 0.802 -1.052 1.00 0.00 H new ATOM 0 HA VAL A 14 4.443 3.162 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 14 3.100 0.580 -3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.683 1.199 -5.581 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.530 2.344 -4.856 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.246 2.787 -5.008 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.319 0.000 -4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.975 1.521 -3.519 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.367 0.267 -2.412 1.00 0.00 H new ATOM 180 N PHE A 15 1.414 2.788 -1.532 1.00 0.00 N ATOM 181 CA PHE A 15 0.098 3.403 -1.495 1.00 0.00 C ATOM 182 C PHE A 15 0.072 4.585 -0.525 1.00 0.00 C ATOM 183 O PHE A 15 -0.547 5.611 -0.807 1.00 0.00 O ATOM 184 CB PHE A 15 -0.882 2.335 -1.004 1.00 0.00 C ATOM 185 CG PHE A 15 -2.183 2.900 -0.431 1.00 0.00 C ATOM 186 CD1 PHE A 15 -3.232 3.162 -1.255 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.290 3.140 0.903 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.439 3.686 -0.723 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.497 3.665 1.436 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.546 3.927 0.611 1.00 0.00 C ATOM 0 H PHE A 15 1.568 2.067 -0.827 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.166 3.774 -2.485 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.121 1.668 -1.832 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.392 1.731 -0.240 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.147 2.971 -2.315 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.457 2.931 1.558 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.273 3.893 -1.378 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.582 3.856 2.496 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.464 4.327 1.015 1.00 0.00 H new ATOM 199 N LEU A 16 0.753 4.405 0.597 1.00 0.00 N ATOM 200 CA LEU A 16 0.816 5.445 1.610 1.00 0.00 C ATOM 201 C LEU A 16 1.775 6.543 1.149 1.00 0.00 C ATOM 202 O LEU A 16 1.454 7.728 1.232 1.00 0.00 O ATOM 203 CB LEU A 16 1.177 4.845 2.971 1.00 0.00 C ATOM 204 CG LEU A 16 2.091 5.694 3.856 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.331 6.876 4.458 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.762 4.837 4.931 1.00 0.00 C ATOM 0 H LEU A 16 1.266 3.554 0.827 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.161 5.910 1.740 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.254 4.651 3.517 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.658 3.881 2.805 1.00 0.00 H new ATOM 0 HG LEU A 16 2.883 6.107 3.231 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.005 7.462 5.082 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.941 7.504 3.657 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.504 6.506 5.065 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.406 5.464 5.547 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.999 4.376 5.558 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.360 4.059 4.456 1.00 0.00 H new ATOM 217 N LEU A 17 2.933 6.111 0.671 1.00 0.00 N ATOM 218 CA LEU A 17 3.942 7.043 0.197 1.00 0.00 C ATOM 219 C LEU A 17 3.356 7.885 -0.939 1.00 0.00 C ATOM 220 O LEU A 17 3.773 9.023 -1.150 1.00 0.00 O ATOM 221 CB LEU A 17 5.222 6.298 -0.187 1.00 0.00 C ATOM 222 CG LEU A 17 5.826 6.659 -1.546 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.192 8.143 -1.606 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.020 5.760 -1.870 1.00 0.00 C ATOM 0 H LEU A 17 3.195 5.128 0.602 1.00 0.00 H new ATOM 0 HA LEU A 17 4.229 7.732 0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.972 6.484 0.582 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.013 5.228 -0.177 1.00 0.00 H new ATOM 0 HG LEU A 17 5.072 6.483 -2.314 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.619 8.373 -2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.297 8.745 -1.450 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.921 8.370 -0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.431 6.037 -2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.786 5.882 -1.104 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.696 4.720 -1.897 1.00 0.00 H new ATOM 235 N ALA A 18 2.400 7.294 -1.639 1.00 0.00 N ATOM 236 CA ALA A 18 1.753 7.977 -2.747 1.00 0.00 C ATOM 237 C ALA A 18 0.778 9.020 -2.199 1.00 0.00 C ATOM 238 O ALA A 18 0.663 10.116 -2.746 1.00 0.00 O ATOM 239 CB ALA A 18 1.063 6.949 -3.646 1.00 0.00 C ATOM 0 H ALA A 18 2.057 6.350 -1.461 1.00 0.00 H new ATOM 0 HA ALA A 18 2.488 8.502 -3.356 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.577 7.460 -4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.803 6.249 -4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.316 6.404 -3.069 1.00 0.00 H new ATOM 245 N MET A 19 0.099 8.642 -1.125 1.00 0.00 N ATOM 246 CA MET A 19 -0.863 9.531 -0.497 1.00 0.00 C ATOM 247 C MET A 19 -0.174 10.475 0.491 1.00 0.00 C ATOM 248 O MET A 19 -0.828 11.304 1.122 1.00 0.00 O ATOM 249 CB MET A 19 -1.919 8.704 0.239 1.00 0.00 C ATOM 250 CG MET A 19 -3.301 8.896 -0.389 1.00 0.00 C ATOM 251 SD MET A 19 -4.297 9.959 0.642 1.00 0.00 S ATOM 252 CE MET A 19 -5.206 8.731 1.565 1.00 0.00 C ATOM 0 H MET A 19 0.196 7.732 -0.674 1.00 0.00 H new ATOM 0 HA MET A 19 -1.336 10.131 -1.275 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.646 7.649 0.210 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.949 8.996 1.289 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.200 9.330 -1.384 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.792 7.930 -0.511 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.882 9.226 2.262 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.783 8.113 0.878 1.00 0.00 H new ATOM 0 HE3 MET A 19 -4.509 8.103 2.119 1.00 0.00 H new