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 1.276 -11.526 1.162 1.00 0.00 N ATOM 57 CA GLY A 5 1.655 -10.253 1.751 1.00 0.00 C ATOM 58 C GLY A 5 3.036 -9.811 1.262 1.00 0.00 C ATOM 59 O GLY A 5 3.349 -8.622 1.268 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.915 -9.495 1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.660 -10.338 2.838 1.00 0.00 H new ATOM 63 N GLU A 6 3.825 -10.794 0.852 1.00 0.00 N ATOM 64 CA GLU A 6 5.164 -10.521 0.361 1.00 0.00 C ATOM 65 C GLU A 6 5.110 -9.550 -0.820 1.00 0.00 C ATOM 66 O GLU A 6 6.122 -8.952 -1.183 1.00 0.00 O ATOM 67 CB GLU A 6 5.880 -11.817 -0.028 1.00 0.00 C ATOM 68 CG GLU A 6 6.870 -12.244 1.058 1.00 0.00 C ATOM 69 CD GLU A 6 7.960 -13.148 0.480 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.314 -13.016 -0.701 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.447 -14.012 1.306 1.00 0.00 O ATOM 0 H GLU A 6 3.562 -11.780 0.850 1.00 0.00 H new ATOM 0 HA GLU A 6 5.735 -10.054 1.164 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.147 -12.608 -0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.408 -11.676 -0.971 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.325 -11.362 1.508 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.340 -12.769 1.852 1.00 0.00 H new ATOM 77 N MET A 7 3.919 -9.421 -1.385 1.00 0.00 N ATOM 78 CA MET A 7 3.720 -8.532 -2.517 1.00 0.00 C ATOM 79 C MET A 7 2.998 -7.253 -2.089 1.00 0.00 C ATOM 80 O MET A 7 3.578 -6.170 -2.120 1.00 0.00 O ATOM 81 CB MET A 7 2.897 -9.248 -3.590 1.00 0.00 C ATOM 82 CG MET A 7 3.790 -10.119 -4.477 1.00 0.00 C ATOM 83 SD MET A 7 2.911 -10.584 -5.959 1.00 0.00 S ATOM 84 CE MET A 7 2.623 -12.312 -5.618 1.00 0.00 C ATOM 0 H MET A 7 3.082 -9.917 -1.080 1.00 0.00 H new ATOM 0 HA MET A 7 4.697 -8.259 -2.917 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.135 -9.867 -3.116 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.375 -8.513 -4.203 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.698 -9.575 -4.738 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.098 -11.011 -3.932 1.00 0.00 H new ATOM 0 HE1 MET A 7 2.080 -12.761 -6.449 1.00 0.00 H new ATOM 0 HE2 MET A 7 3.578 -12.822 -5.491 1.00 0.00 H new ATOM 0 HE3 MET A 7 2.035 -12.410 -4.705 1.00 0.00 H new ATOM 92 N ALA A 8 1.743 -7.422 -1.699 1.00 0.00 N ATOM 93 CA ALA A 8 0.936 -6.294 -1.266 1.00 0.00 C ATOM 94 C ALA A 8 1.594 -5.639 -0.050 1.00 0.00 C ATOM 95 O ALA A 8 1.263 -4.510 0.306 1.00 0.00 O ATOM 96 CB ALA A 8 -0.489 -6.768 -0.972 1.00 0.00 C ATOM 0 H ALA A 8 1.265 -8.323 -1.674 1.00 0.00 H new ATOM 0 HA ALA A 8 0.874 -5.542 -2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.094 -5.922 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.923 -7.199 -1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.467 -7.521 -0.185 1.00 0.00 H new ATOM 102 N GLY A 9 2.516 -6.376 0.552 1.00 0.00 N ATOM 103 CA GLY A 9 3.224 -5.881 1.720 1.00 0.00 C ATOM 104 C GLY A 9 4.054 -4.642 1.375 1.00 0.00 C ATOM 105 O GLY A 9 4.272 -3.779 2.223 1.00 0.00 O ATOM 0 H GLY A 9 2.789 -7.312 0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.510 -5.637 2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.876 -6.662 2.112 1.00 0.00 H new ATOM 109 N ALA A 10 4.494 -4.594 0.125 1.00 0.00 N ATOM 110 CA ALA A 10 5.294 -3.476 -0.343 1.00 0.00 C ATOM 111 C ALA A 10 4.372 -2.396 -0.914 1.00 0.00 C ATOM 112 O ALA A 10 4.771 -1.241 -1.048 1.00 0.00 O ATOM 113 CB ALA A 10 6.315 -3.973 -1.370 1.00 0.00 C ATOM 0 H ALA A 10 4.311 -5.311 -0.577 1.00 0.00 H new ATOM 0 HA ALA A 10 5.850 -3.031 0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.916 -3.134 -1.721 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.965 -4.716 -0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.792 -4.424 -2.214 1.00 0.00 H new ATOM 119 N PHE A 11 3.155 -2.812 -1.233 1.00 0.00 N ATOM 120 CA PHE A 11 2.172 -1.896 -1.786 1.00 0.00 C ATOM 121 C PHE A 11 1.643 -0.945 -0.710 1.00 0.00 C ATOM 122 O PHE A 11 1.533 0.259 -0.940 1.00 0.00 O ATOM 123 CB PHE A 11 1.014 -2.745 -2.313 1.00 0.00 C ATOM 124 CG PHE A 11 -0.321 -2.002 -2.384 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.511 -1.034 -3.320 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.318 -2.310 -1.511 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.751 -0.344 -3.386 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.557 -1.620 -1.577 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.747 -0.652 -2.513 1.00 0.00 C ATOM 0 H PHE A 11 2.827 -3.771 -1.119 1.00 0.00 H new ATOM 0 HA PHE A 11 2.626 -1.295 -2.574 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.268 -3.110 -3.308 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.898 -3.620 -1.673 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.281 -0.790 -4.013 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.167 -3.079 -0.768 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.903 0.425 -4.129 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.349 -1.864 -0.884 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.690 -0.127 -2.563 1.00 0.00 H new ATOM 138 N VAL A 12 1.330 -1.521 0.441 1.00 0.00 N ATOM 139 CA VAL A 12 0.816 -0.740 1.553 1.00 0.00 C ATOM 140 C VAL A 12 1.580 0.582 1.639 1.00 0.00 C ATOM 141 O VAL A 12 0.982 1.636 1.852 1.00 0.00 O ATOM 142 CB VAL A 12 0.887 -1.558 2.844 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.395 -2.365 3.055 1.00 0.00 C ATOM 144 CG2 VAL A 12 2.116 -2.469 2.848 1.00 0.00 C ATOM 0 H VAL A 12 1.422 -2.520 0.628 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.235 -0.497 1.396 1.00 0.00 H new ATOM 0 HB VAL A 12 0.983 -0.861 3.677 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.317 -2.937 3.980 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.246 -1.687 3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.537 -3.048 2.217 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.143 -3.039 3.776 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.063 -3.155 2.002 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.018 -1.863 2.768 1.00 0.00 H new ATOM 154 N ALA A 13 2.890 0.483 1.469 1.00 0.00 N ATOM 155 CA ALA A 13 3.743 1.659 1.525 1.00 0.00 C ATOM 156 C ALA A 13 3.589 2.458 0.230 1.00 0.00 C ATOM 157 O ALA A 13 3.288 3.649 0.264 1.00 0.00 O ATOM 158 CB ALA A 13 5.190 1.228 1.776 1.00 0.00 C ATOM 0 H ALA A 13 3.382 -0.393 1.292 1.00 0.00 H new ATOM 0 HA ALA A 13 3.448 2.308 2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.830 2.109 1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.251 0.690 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.521 0.577 0.967 1.00 0.00 H new ATOM 164 N VAL A 14 3.802 1.768 -0.881 1.00 0.00 N ATOM 165 CA VAL A 14 3.690 2.399 -2.186 1.00 0.00 C ATOM 166 C VAL A 14 2.358 3.146 -2.273 1.00 0.00 C ATOM 167 O VAL A 14 2.208 4.062 -3.082 1.00 0.00 O ATOM 168 CB VAL A 14 3.862 1.352 -3.289 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.568 1.953 -4.665 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.262 0.737 -3.247 1.00 0.00 C ATOM 0 H VAL A 14 4.051 0.779 -0.905 1.00 0.00 H new ATOM 0 HA VAL A 14 4.484 3.133 -2.326 1.00 0.00 H new ATOM 0 HB VAL A 14 3.141 0.555 -3.110 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.697 1.189 -5.431 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.542 2.321 -4.690 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.254 2.778 -4.856 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.358 -0.004 -4.041 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.008 1.519 -3.389 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.419 0.256 -2.281 1.00 0.00 H new ATOM 180 N PHE A 15 1.425 2.728 -1.431 1.00 0.00 N ATOM 181 CA PHE A 15 0.111 3.347 -1.404 1.00 0.00 C ATOM 182 C PHE A 15 0.114 4.604 -0.531 1.00 0.00 C ATOM 183 O PHE A 15 -0.288 5.676 -0.978 1.00 0.00 O ATOM 184 CB PHE A 15 -0.854 2.324 -0.800 1.00 0.00 C ATOM 185 CG PHE A 15 -2.284 2.840 -0.631 1.00 0.00 C ATOM 186 CD1 PHE A 15 -3.015 3.185 -1.724 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.823 2.953 0.612 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.343 3.664 -1.568 1.00 0.00 C ATOM 189 CE2 PHE A 15 -4.151 3.433 0.769 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.883 3.778 -0.324 1.00 0.00 C ATOM 0 H PHE A 15 1.553 1.968 -0.762 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.183 3.638 -2.412 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.871 1.438 -1.434 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.474 2.012 0.173 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.586 3.095 -2.711 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.242 2.678 1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.924 3.938 -2.436 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.579 3.524 1.756 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.893 4.142 -0.205 1.00 0.00 H new ATOM 199 N LEU A 16 0.574 4.429 0.700 1.00 0.00 N ATOM 200 CA LEU A 16 0.635 5.536 1.640 1.00 0.00 C ATOM 201 C LEU A 16 1.641 6.572 1.135 1.00 0.00 C ATOM 202 O LEU A 16 1.338 7.763 1.087 1.00 0.00 O ATOM 203 CB LEU A 16 0.933 5.024 3.051 1.00 0.00 C ATOM 204 CG LEU A 16 0.978 6.084 4.152 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.342 6.855 4.224 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.351 5.460 5.500 1.00 0.00 C ATOM 0 H LEU A 16 0.908 3.538 1.068 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.332 6.036 1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.176 4.285 3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.892 4.506 3.033 1.00 0.00 H new ATOM 0 HG LEU A 16 1.759 6.803 3.903 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.284 7.603 5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.527 7.349 3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.156 6.163 4.438 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.376 6.236 6.265 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.610 4.707 5.770 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.333 4.992 5.425 1.00 0.00 H new ATOM 217 N LEU A 17 2.817 6.082 0.772 1.00 0.00 N ATOM 218 CA LEU A 17 3.868 6.950 0.274 1.00 0.00 C ATOM 219 C LEU A 17 3.382 7.658 -0.993 1.00 0.00 C ATOM 220 O LEU A 17 3.839 8.755 -1.309 1.00 0.00 O ATOM 221 CB LEU A 17 5.165 6.163 0.077 1.00 0.00 C ATOM 222 CG LEU A 17 5.906 6.408 -1.239 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.285 7.881 -1.391 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.122 5.488 -1.364 1.00 0.00 C ATOM 0 H LEU A 17 3.065 5.093 0.813 1.00 0.00 H new ATOM 0 HA LEU A 17 4.099 7.725 1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.839 6.400 0.900 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.936 5.100 0.149 1.00 0.00 H new ATOM 0 HG LEU A 17 5.231 6.164 -2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.810 8.026 -2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.382 8.492 -1.380 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.933 8.177 -0.566 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.630 5.683 -2.308 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.807 5.676 -0.537 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.796 4.448 -1.335 1.00 0.00 H new ATOM 235 N ALA A 18 2.459 7.002 -1.681 1.00 0.00 N ATOM 236 CA ALA A 18 1.905 7.555 -2.905 1.00 0.00 C ATOM 237 C ALA A 18 0.884 8.639 -2.554 1.00 0.00 C ATOM 238 O ALA A 18 0.697 9.590 -3.311 1.00 0.00 O ATOM 239 CB ALA A 18 1.296 6.430 -3.744 1.00 0.00 C ATOM 0 H ALA A 18 2.081 6.093 -1.414 1.00 0.00 H new ATOM 0 HA ALA A 18 2.688 8.021 -3.504 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.880 6.845 -4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.068 5.702 -3.992 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.505 5.940 -3.176 1.00 0.00 H new ATOM 245 N MET A 19 0.248 8.458 -1.405 1.00 0.00 N ATOM 246 CA MET A 19 -0.749 9.408 -0.944 1.00 0.00 C ATOM 247 C MET A 19 -0.127 10.448 -0.012 1.00 0.00 C ATOM 248 O MET A 19 -0.817 11.341 0.478 1.00 0.00 O ATOM 249 CB MET A 19 -1.862 8.661 -0.206 1.00 0.00 C ATOM 250 CG MET A 19 -3.194 8.788 -0.949 1.00 0.00 C ATOM 251 SD MET A 19 -4.189 10.069 -0.203 1.00 0.00 S ATOM 252 CE MET A 19 -5.770 9.706 -0.949 1.00 0.00 C ATOM 0 H MET A 19 0.404 7.667 -0.780 1.00 0.00 H new ATOM 0 HA MET A 19 -1.159 9.925 -1.811 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.595 7.609 -0.108 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.965 9.059 0.803 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.014 9.021 -1.998 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.728 7.838 -0.920 1.00 0.00 H new ATOM 0 HE1 MET A 19 -6.514 10.417 -0.590 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.687 9.784 -2.033 1.00 0.00 H new ATOM 0 HE3 MET A 19 -6.076 8.695 -0.680 1.00 0.00 H new