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 2.244 -11.642 0.411 1.00 0.00 N ATOM 57 CA GLY A 5 2.426 -10.527 1.325 1.00 0.00 C ATOM 58 C GLY A 5 3.534 -9.592 0.837 1.00 0.00 C ATOM 59 O GLY A 5 3.452 -8.379 1.017 1.00 0.00 O ATOM 0 HA2 GLY A 5 1.492 -9.972 1.418 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.674 -10.903 2.318 1.00 0.00 H new ATOM 63 N GLU A 6 4.545 -10.194 0.227 1.00 0.00 N ATOM 64 CA GLU A 6 5.668 -9.431 -0.288 1.00 0.00 C ATOM 65 C GLU A 6 5.175 -8.334 -1.235 1.00 0.00 C ATOM 66 O GLU A 6 5.894 -7.373 -1.505 1.00 0.00 O ATOM 67 CB GLU A 6 6.677 -10.345 -0.988 1.00 0.00 C ATOM 68 CG GLU A 6 7.872 -10.639 -0.078 1.00 0.00 C ATOM 69 CD GLU A 6 8.939 -11.446 -0.820 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.639 -12.078 -1.844 1.00 0.00 O ATOM 71 OE2 GLU A 6 10.119 -11.400 -0.298 1.00 0.00 O ATOM 0 H GLU A 6 4.609 -11.201 0.078 1.00 0.00 H new ATOM 0 HA GLU A 6 6.176 -8.958 0.552 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.192 -11.279 -1.271 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.023 -9.874 -1.908 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.301 -9.703 0.279 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.538 -11.192 0.800 1.00 0.00 H new ATOM 77 N MET A 7 3.953 -8.515 -1.712 1.00 0.00 N ATOM 78 CA MET A 7 3.355 -7.552 -2.622 1.00 0.00 C ATOM 79 C MET A 7 2.450 -6.574 -1.869 1.00 0.00 C ATOM 80 O MET A 7 2.790 -5.403 -1.715 1.00 0.00 O ATOM 81 CB MET A 7 2.538 -8.292 -3.683 1.00 0.00 C ATOM 82 CG MET A 7 3.194 -8.177 -5.060 1.00 0.00 C ATOM 83 SD MET A 7 2.183 -7.176 -6.138 1.00 0.00 S ATOM 84 CE MET A 7 1.217 -8.451 -6.929 1.00 0.00 C ATOM 0 H MET A 7 3.360 -9.314 -1.486 1.00 0.00 H new ATOM 0 HA MET A 7 4.155 -6.984 -3.097 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.444 -9.342 -3.408 1.00 0.00 H new ATOM 0 HB3 MET A 7 1.529 -7.882 -3.722 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.185 -7.734 -4.964 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.328 -9.169 -5.492 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.527 -7.996 -7.640 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.881 -9.137 -7.455 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.652 -9.000 -6.175 1.00 0.00 H new ATOM 92 N ALA A 8 1.317 -7.093 -1.421 1.00 0.00 N ATOM 93 CA ALA A 8 0.360 -6.280 -0.688 1.00 0.00 C ATOM 94 C ALA A 8 1.065 -5.613 0.495 1.00 0.00 C ATOM 95 O ALA A 8 0.642 -4.556 0.958 1.00 0.00 O ATOM 96 CB ALA A 8 -0.818 -7.151 -0.249 1.00 0.00 C ATOM 0 H ALA A 8 1.039 -8.066 -1.551 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.038 -5.489 -1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.536 -6.542 0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.302 -7.578 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.457 -7.954 0.393 1.00 0.00 H new ATOM 102 N GLY A 9 2.130 -6.259 0.949 1.00 0.00 N ATOM 103 CA GLY A 9 2.898 -5.741 2.068 1.00 0.00 C ATOM 104 C GLY A 9 3.777 -4.566 1.634 1.00 0.00 C ATOM 105 O GLY A 9 4.043 -3.661 2.423 1.00 0.00 O ATOM 0 H GLY A 9 2.478 -7.136 0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.222 -5.420 2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.522 -6.533 2.483 1.00 0.00 H new ATOM 109 N ALA A 10 4.202 -4.618 0.381 1.00 0.00 N ATOM 110 CA ALA A 10 5.045 -3.570 -0.168 1.00 0.00 C ATOM 111 C ALA A 10 4.163 -2.486 -0.791 1.00 0.00 C ATOM 112 O ALA A 10 4.606 -1.355 -0.984 1.00 0.00 O ATOM 113 CB ALA A 10 6.024 -4.176 -1.177 1.00 0.00 C ATOM 0 H ALA A 10 3.978 -5.370 -0.271 1.00 0.00 H new ATOM 0 HA ALA A 10 5.637 -3.103 0.619 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.656 -3.389 -1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.647 -4.918 -0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.467 -4.653 -1.984 1.00 0.00 H new ATOM 119 N PHE A 11 2.930 -2.869 -1.088 1.00 0.00 N ATOM 120 CA PHE A 11 1.983 -1.944 -1.685 1.00 0.00 C ATOM 121 C PHE A 11 1.458 -0.950 -0.647 1.00 0.00 C ATOM 122 O PHE A 11 1.405 0.251 -0.903 1.00 0.00 O ATOM 123 CB PHE A 11 0.813 -2.780 -2.210 1.00 0.00 C ATOM 124 CG PHE A 11 -0.510 -2.014 -2.296 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.669 -1.035 -3.228 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.525 -2.312 -1.442 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.897 -0.325 -3.307 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.752 -1.602 -1.522 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.912 -0.623 -2.453 1.00 0.00 C ATOM 0 H PHE A 11 2.565 -3.808 -0.926 1.00 0.00 H new ATOM 0 HA PHE A 11 2.467 -1.376 -2.479 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.066 -3.160 -3.200 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.678 -3.646 -1.561 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.137 -0.798 -3.907 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.398 -3.089 -0.703 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.024 0.452 -4.046 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.558 -1.839 -0.844 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.845 -0.083 -2.514 1.00 0.00 H new ATOM 138 N VAL A 12 1.083 -1.489 0.504 1.00 0.00 N ATOM 139 CA VAL A 12 0.564 -0.664 1.582 1.00 0.00 C ATOM 140 C VAL A 12 1.390 0.620 1.680 1.00 0.00 C ATOM 141 O VAL A 12 0.846 1.696 1.924 1.00 0.00 O ATOM 142 CB VAL A 12 0.543 -1.461 2.888 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.781 -2.209 3.054 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.730 -2.425 2.961 1.00 0.00 C ATOM 0 H VAL A 12 1.128 -2.486 0.714 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.466 -0.373 1.377 1.00 0.00 H new ATOM 0 HB VAL A 12 0.633 -0.754 3.713 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.769 -2.767 3.990 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.604 -1.494 3.068 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.915 -2.900 2.222 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.692 -2.979 3.899 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.684 -3.123 2.125 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.661 -1.860 2.911 1.00 0.00 H new ATOM 154 N ALA A 13 2.691 0.465 1.483 1.00 0.00 N ATOM 155 CA ALA A 13 3.598 1.598 1.545 1.00 0.00 C ATOM 156 C ALA A 13 3.529 2.373 0.228 1.00 0.00 C ATOM 157 O ALA A 13 3.341 3.589 0.227 1.00 0.00 O ATOM 158 CB ALA A 13 5.013 1.105 1.858 1.00 0.00 C ATOM 0 H ALA A 13 3.139 -0.429 1.280 1.00 0.00 H new ATOM 0 HA ALA A 13 3.306 2.279 2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.693 1.956 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.014 0.587 2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.341 0.421 1.076 1.00 0.00 H new ATOM 164 N VAL A 14 3.685 1.638 -0.864 1.00 0.00 N ATOM 165 CA VAL A 14 3.644 2.243 -2.185 1.00 0.00 C ATOM 166 C VAL A 14 2.336 3.020 -2.344 1.00 0.00 C ATOM 167 O VAL A 14 2.224 3.881 -3.215 1.00 0.00 O ATOM 168 CB VAL A 14 3.834 1.167 -3.257 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.633 1.749 -4.658 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.206 0.504 -3.130 1.00 0.00 C ATOM 0 H VAL A 14 3.840 0.630 -0.861 1.00 0.00 H new ATOM 0 HA VAL A 14 4.461 2.954 -2.307 1.00 0.00 H new ATOM 0 HB VAL A 14 3.076 0.400 -3.101 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.773 0.964 -5.402 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.624 2.153 -4.743 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.358 2.545 -4.829 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.316 -0.256 -3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.986 1.256 -3.248 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.296 0.039 -2.148 1.00 0.00 H new ATOM 180 N PHE A 15 1.379 2.689 -1.488 1.00 0.00 N ATOM 181 CA PHE A 15 0.084 3.347 -1.523 1.00 0.00 C ATOM 182 C PHE A 15 0.050 4.543 -0.570 1.00 0.00 C ATOM 183 O PHE A 15 -0.517 5.584 -0.896 1.00 0.00 O ATOM 184 CB PHE A 15 -0.952 2.317 -1.067 1.00 0.00 C ATOM 185 CG PHE A 15 -2.290 2.927 -0.642 1.00 0.00 C ATOM 186 CD1 PHE A 15 -3.134 3.432 -1.580 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.634 2.962 0.673 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.376 3.998 -1.186 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.875 3.526 1.066 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.720 4.033 0.129 1.00 0.00 C ATOM 0 H PHE A 15 1.475 1.974 -0.767 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.120 3.713 -2.529 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.128 1.610 -1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.542 1.749 -0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.861 3.403 -2.624 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.963 2.561 1.418 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.047 4.400 -1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.149 3.553 2.110 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.664 4.463 0.429 1.00 0.00 H new ATOM 199 N LEU A 16 0.665 4.354 0.588 1.00 0.00 N ATOM 200 CA LEU A 16 0.714 5.404 1.591 1.00 0.00 C ATOM 201 C LEU A 16 1.722 6.470 1.158 1.00 0.00 C ATOM 202 O LEU A 16 1.430 7.664 1.212 1.00 0.00 O ATOM 203 CB LEU A 16 0.997 4.813 2.973 1.00 0.00 C ATOM 204 CG LEU A 16 1.887 5.653 3.892 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.125 6.863 4.436 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.480 4.798 5.013 1.00 0.00 C ATOM 0 H LEU A 16 1.134 3.488 0.854 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.255 5.897 1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.045 4.645 3.476 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.464 3.837 2.840 1.00 0.00 H new ATOM 0 HG LEU A 16 2.721 6.035 3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.780 7.443 5.086 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.792 7.487 3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.259 6.522 5.004 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.108 5.420 5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.674 4.366 5.607 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.081 3.998 4.581 1.00 0.00 H new ATOM 217 N LEU A 17 2.888 6.000 0.739 1.00 0.00 N ATOM 218 CA LEU A 17 3.941 6.899 0.298 1.00 0.00 C ATOM 219 C LEU A 17 3.427 7.749 -0.866 1.00 0.00 C ATOM 220 O LEU A 17 3.880 8.875 -1.063 1.00 0.00 O ATOM 221 CB LEU A 17 5.213 6.113 -0.029 1.00 0.00 C ATOM 222 CG LEU A 17 5.897 6.465 -1.352 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.290 7.944 -1.389 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.094 5.547 -1.611 1.00 0.00 C ATOM 0 H LEU A 17 3.127 5.009 0.696 1.00 0.00 H new ATOM 0 HA LEU A 17 4.215 7.587 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.928 6.266 0.779 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.967 5.051 -0.041 1.00 0.00 H new ATOM 0 HG LEU A 17 5.184 6.301 -2.160 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.774 8.168 -2.340 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.397 8.560 -1.282 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.979 8.158 -0.572 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.562 5.818 -2.557 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.818 5.656 -0.803 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.755 4.512 -1.657 1.00 0.00 H new ATOM 235 N ALA A 18 2.488 7.176 -1.605 1.00 0.00 N ATOM 236 CA ALA A 18 1.907 7.867 -2.743 1.00 0.00 C ATOM 237 C ALA A 18 0.927 8.931 -2.244 1.00 0.00 C ATOM 238 O ALA A 18 0.851 10.022 -2.805 1.00 0.00 O ATOM 239 CB ALA A 18 1.241 6.850 -3.672 1.00 0.00 C ATOM 0 H ALA A 18 2.115 6.241 -1.438 1.00 0.00 H new ATOM 0 HA ALA A 18 2.680 8.376 -3.318 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.805 7.368 -4.526 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.986 6.135 -4.023 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.457 6.321 -3.130 1.00 0.00 H new ATOM 245 N MET A 19 0.203 8.574 -1.193 1.00 0.00 N ATOM 246 CA MET A 19 -0.769 9.485 -0.611 1.00 0.00 C ATOM 247 C MET A 19 -0.099 10.446 0.373 1.00 0.00 C ATOM 248 O MET A 19 -0.762 11.295 0.966 1.00 0.00 O ATOM 249 CB MET A 19 -1.849 8.682 0.115 1.00 0.00 C ATOM 250 CG MET A 19 -3.214 8.868 -0.554 1.00 0.00 C ATOM 251 SD MET A 19 -4.405 9.450 0.640 1.00 0.00 S ATOM 252 CE MET A 19 -5.809 9.719 -0.428 1.00 0.00 C ATOM 0 H MET A 19 0.270 7.668 -0.730 1.00 0.00 H new ATOM 0 HA MET A 19 -1.217 10.071 -1.414 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.582 7.625 0.117 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.904 8.999 1.157 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.132 9.581 -1.375 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.549 7.924 -0.984 1.00 0.00 H new ATOM 0 HE1 MET A 19 -6.649 10.087 0.161 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.551 10.454 -1.190 1.00 0.00 H new ATOM 0 HE3 MET A 19 -6.086 8.780 -0.908 1.00 0.00 H new