USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 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 -143:sc= -0.664 (180deg=-2.14!) USER MOD ----------------------------------------------------------------- ATOM 56 N GLY A 5 1.182 -11.618 0.951 1.00 0.00 N ATOM 57 CA GLY A 5 1.529 -10.445 1.733 1.00 0.00 C ATOM 58 C GLY A 5 2.881 -9.875 1.299 1.00 0.00 C ATOM 59 O GLY A 5 3.110 -8.670 1.395 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.756 -9.685 1.617 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.563 -10.706 2.791 1.00 0.00 H new ATOM 63 N GLU A 6 3.740 -10.768 0.832 1.00 0.00 N ATOM 64 CA GLU A 6 5.064 -10.370 0.383 1.00 0.00 C ATOM 65 C GLU A 6 4.955 -9.316 -0.720 1.00 0.00 C ATOM 66 O GLU A 6 5.926 -8.623 -1.020 1.00 0.00 O ATOM 67 CB GLU A 6 5.869 -11.581 -0.092 1.00 0.00 C ATOM 68 CG GLU A 6 7.253 -11.609 0.559 1.00 0.00 C ATOM 69 CD GLU A 6 8.264 -12.333 -0.333 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.742 -11.758 -1.322 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.551 -13.536 0.033 1.00 0.00 O ATOM 0 H GLU A 6 3.546 -11.766 0.754 1.00 0.00 H new ATOM 0 HA GLU A 6 5.596 -9.931 1.227 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.331 -12.497 0.150 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.974 -11.550 -1.176 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.592 -10.590 0.746 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.194 -12.108 1.527 1.00 0.00 H new ATOM 77 N MET A 7 3.764 -9.228 -1.295 1.00 0.00 N ATOM 78 CA MET A 7 3.516 -8.270 -2.360 1.00 0.00 C ATOM 79 C MET A 7 2.767 -7.046 -1.830 1.00 0.00 C ATOM 80 O MET A 7 3.348 -5.972 -1.686 1.00 0.00 O ATOM 81 CB MET A 7 2.693 -8.935 -3.464 1.00 0.00 C ATOM 82 CG MET A 7 3.582 -9.779 -4.379 1.00 0.00 C ATOM 83 SD MET A 7 2.577 -10.867 -5.374 1.00 0.00 S ATOM 84 CE MET A 7 3.610 -11.004 -6.824 1.00 0.00 C ATOM 0 H MET A 7 2.961 -9.804 -1.044 1.00 0.00 H new ATOM 0 HA MET A 7 4.475 -7.941 -2.760 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.922 -9.564 -3.019 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.182 -8.172 -4.051 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.176 -9.130 -5.022 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.282 -10.363 -3.782 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.128 -11.654 -7.554 1.00 0.00 H new ATOM 0 HE2 MET A 7 3.758 -10.016 -7.260 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.575 -11.426 -6.544 1.00 0.00 H new ATOM 92 N ALA A 8 1.485 -7.248 -1.556 1.00 0.00 N ATOM 93 CA ALA A 8 0.650 -6.174 -1.046 1.00 0.00 C ATOM 94 C ALA A 8 1.302 -5.575 0.202 1.00 0.00 C ATOM 95 O ALA A 8 1.002 -4.444 0.581 1.00 0.00 O ATOM 96 CB ALA A 8 -0.756 -6.708 -0.771 1.00 0.00 C ATOM 0 H ALA A 8 1.005 -8.140 -1.678 1.00 0.00 H new ATOM 0 HA ALA A 8 0.557 -5.377 -1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.383 -5.902 -0.388 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.186 -7.094 -1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.703 -7.508 -0.033 1.00 0.00 H new ATOM 102 N GLY A 9 2.181 -6.361 0.806 1.00 0.00 N ATOM 103 CA GLY A 9 2.877 -5.923 2.003 1.00 0.00 C ATOM 104 C GLY A 9 3.852 -4.787 1.687 1.00 0.00 C ATOM 105 O GLY A 9 4.068 -3.902 2.513 1.00 0.00 O ATOM 0 H GLY A 9 2.427 -7.299 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.153 -5.589 2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.420 -6.762 2.440 1.00 0.00 H new ATOM 109 N ALA A 10 4.413 -4.847 0.488 1.00 0.00 N ATOM 110 CA ALA A 10 5.358 -3.835 0.052 1.00 0.00 C ATOM 111 C ALA A 10 4.612 -2.746 -0.722 1.00 0.00 C ATOM 112 O ALA A 10 5.112 -1.632 -0.870 1.00 0.00 O ATOM 113 CB ALA A 10 6.461 -4.491 -0.782 1.00 0.00 C ATOM 0 H ALA A 10 4.230 -5.582 -0.195 1.00 0.00 H new ATOM 0 HA ALA A 10 5.836 -3.362 0.910 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.170 -3.731 -1.109 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.980 -5.236 -0.178 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.019 -4.974 -1.653 1.00 0.00 H new ATOM 119 N PHE A 11 3.428 -3.107 -1.194 1.00 0.00 N ATOM 120 CA PHE A 11 2.608 -2.174 -1.949 1.00 0.00 C ATOM 121 C PHE A 11 1.965 -1.138 -1.025 1.00 0.00 C ATOM 122 O PHE A 11 1.864 0.037 -1.378 1.00 0.00 O ATOM 123 CB PHE A 11 1.505 -2.992 -2.623 1.00 0.00 C ATOM 124 CG PHE A 11 2.026 -4.111 -3.529 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.356 -4.201 -3.801 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.160 -5.013 -4.062 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.839 -5.238 -4.642 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.643 -6.051 -4.902 1.00 0.00 C ATOM 129 CZ PHE A 11 2.972 -6.142 -5.175 1.00 0.00 C ATOM 0 H PHE A 11 3.017 -4.032 -1.069 1.00 0.00 H new ATOM 0 HA PHE A 11 3.222 -1.642 -2.676 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.868 -3.428 -1.853 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.879 -2.322 -3.213 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.044 -3.484 -3.378 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.104 -4.940 -3.847 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.895 -5.310 -4.859 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.955 -6.768 -5.324 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.339 -6.931 -5.814 1.00 0.00 H new ATOM 138 N VAL A 12 1.545 -1.610 0.140 1.00 0.00 N ATOM 139 CA VAL A 12 0.915 -0.739 1.117 1.00 0.00 C ATOM 140 C VAL A 12 1.714 0.560 1.228 1.00 0.00 C ATOM 141 O VAL A 12 1.139 1.638 1.369 1.00 0.00 O ATOM 142 CB VAL A 12 0.772 -1.469 2.454 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.528 -2.275 2.503 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.983 -2.365 2.721 1.00 0.00 C ATOM 0 H VAL A 12 1.629 -2.585 0.429 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.093 -0.474 0.797 1.00 0.00 H new ATOM 0 HB VAL A 12 0.730 -0.718 3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.605 -2.784 3.464 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.377 -1.603 2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.529 -3.013 1.701 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.856 -2.872 3.677 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.070 -3.106 1.926 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.887 -1.756 2.750 1.00 0.00 H new ATOM 154 N ALA A 13 3.030 0.416 1.159 1.00 0.00 N ATOM 155 CA ALA A 13 3.915 1.564 1.250 1.00 0.00 C ATOM 156 C ALA A 13 3.803 2.391 -0.032 1.00 0.00 C ATOM 157 O ALA A 13 3.501 3.583 0.018 1.00 0.00 O ATOM 158 CB ALA A 13 5.344 1.087 1.513 1.00 0.00 C ATOM 0 H ALA A 13 3.504 -0.479 1.041 1.00 0.00 H new ATOM 0 HA ALA A 13 3.627 2.206 2.083 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.008 1.948 1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.375 0.530 2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.669 0.442 0.696 1.00 0.00 H new ATOM 164 N VAL A 14 4.052 1.727 -1.151 1.00 0.00 N ATOM 165 CA VAL A 14 3.983 2.387 -2.444 1.00 0.00 C ATOM 166 C VAL A 14 2.666 3.158 -2.548 1.00 0.00 C ATOM 167 O VAL A 14 2.555 4.101 -3.331 1.00 0.00 O ATOM 168 CB VAL A 14 4.166 1.361 -3.565 1.00 0.00 C ATOM 169 CG1 VAL A 14 4.026 2.020 -4.939 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.509 0.641 -3.435 1.00 0.00 C ATOM 0 H VAL A 14 4.302 0.739 -1.189 1.00 0.00 H new ATOM 0 HA VAL A 14 4.792 3.110 -2.548 1.00 0.00 H new ATOM 0 HB VAL A 14 3.377 0.615 -3.470 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.160 1.269 -5.718 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.035 2.464 -5.030 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.783 2.796 -5.049 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.614 -0.082 -4.244 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.319 1.368 -3.492 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.553 0.123 -2.477 1.00 0.00 H new ATOM 180 N PHE A 15 1.700 2.728 -1.750 1.00 0.00 N ATOM 181 CA PHE A 15 0.395 3.366 -1.743 1.00 0.00 C ATOM 182 C PHE A 15 0.369 4.548 -0.772 1.00 0.00 C ATOM 183 O PHE A 15 -0.028 5.653 -1.143 1.00 0.00 O ATOM 184 CB PHE A 15 -0.615 2.316 -1.275 1.00 0.00 C ATOM 185 CG PHE A 15 -1.949 2.899 -0.808 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.682 3.679 -1.648 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.402 2.639 0.448 1.00 0.00 C ATOM 188 CE1 PHE A 15 -3.920 4.221 -1.213 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.641 3.181 0.882 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.374 3.960 0.042 1.00 0.00 C ATOM 0 H PHE A 15 1.795 1.945 -1.103 1.00 0.00 H new ATOM 0 HA PHE A 15 0.159 3.741 -2.739 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.801 1.618 -2.091 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.175 1.743 -0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.322 3.886 -2.645 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.820 2.021 1.115 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.502 4.841 -1.879 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.001 2.975 1.879 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.317 4.371 0.372 1.00 0.00 H new ATOM 199 N LEU A 16 0.795 4.277 0.453 1.00 0.00 N ATOM 200 CA LEU A 16 0.826 5.305 1.480 1.00 0.00 C ATOM 201 C LEU A 16 1.813 6.400 1.072 1.00 0.00 C ATOM 202 O LEU A 16 1.483 7.584 1.109 1.00 0.00 O ATOM 203 CB LEU A 16 1.123 4.687 2.848 1.00 0.00 C ATOM 204 CG LEU A 16 1.130 5.654 4.033 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.230 6.339 4.190 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.565 4.944 5.317 1.00 0.00 C ATOM 0 H LEU A 16 1.122 3.360 0.758 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.152 5.777 1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.383 3.911 3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.095 4.196 2.800 1.00 0.00 H new ATOM 0 HG LEU A 16 1.863 6.435 3.832 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.198 7.021 5.040 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.462 6.899 3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.000 5.586 4.358 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.561 5.654 6.144 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.874 4.130 5.535 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.570 4.542 5.188 1.00 0.00 H new ATOM 217 N LEU A 17 3.005 5.964 0.690 1.00 0.00 N ATOM 218 CA LEU A 17 4.044 6.893 0.276 1.00 0.00 C ATOM 219 C LEU A 17 3.527 7.742 -0.887 1.00 0.00 C ATOM 220 O LEU A 17 3.946 8.886 -1.060 1.00 0.00 O ATOM 221 CB LEU A 17 5.338 6.142 -0.041 1.00 0.00 C ATOM 222 CG LEU A 17 6.014 6.497 -1.367 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.607 7.906 -1.319 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.059 5.447 -1.749 1.00 0.00 C ATOM 0 H LEU A 17 3.274 4.981 0.658 1.00 0.00 H new ATOM 0 HA LEU A 17 4.290 7.577 1.088 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.048 6.325 0.766 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.124 5.073 -0.040 1.00 0.00 H new ATOM 0 HG LEU A 17 5.255 6.494 -2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.082 8.134 -2.273 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.814 8.628 -1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.349 7.962 -0.523 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.524 5.724 -2.695 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.822 5.393 -0.972 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.577 4.475 -1.852 1.00 0.00 H new ATOM 235 N ALA A 18 2.622 7.151 -1.654 1.00 0.00 N ATOM 236 CA ALA A 18 2.044 7.840 -2.795 1.00 0.00 C ATOM 237 C ALA A 18 1.064 8.905 -2.299 1.00 0.00 C ATOM 238 O ALA A 18 0.982 9.993 -2.868 1.00 0.00 O ATOM 239 CB ALA A 18 1.377 6.822 -3.723 1.00 0.00 C ATOM 0 H ALA A 18 2.275 6.203 -1.507 1.00 0.00 H new ATOM 0 HA ALA A 18 2.819 8.346 -3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.943 7.339 -4.579 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.121 6.105 -4.071 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.591 6.296 -3.181 1.00 0.00 H new ATOM 245 N MET A 19 0.343 8.555 -1.244 1.00 0.00 N ATOM 246 CA MET A 19 -0.629 9.467 -0.665 1.00 0.00 C ATOM 247 C MET A 19 0.058 10.518 0.209 1.00 0.00 C ATOM 248 O MET A 19 -0.580 11.466 0.664 1.00 0.00 O ATOM 249 CB MET A 19 -1.632 8.677 0.179 1.00 0.00 C ATOM 250 CG MET A 19 -2.921 8.418 -0.602 1.00 0.00 C ATOM 251 SD MET A 19 -2.574 7.426 -2.044 1.00 0.00 S ATOM 252 CE MET A 19 -2.577 8.693 -3.300 1.00 0.00 C ATOM 0 H MET A 19 0.412 7.652 -0.775 1.00 0.00 H new ATOM 0 HA MET A 19 -1.147 9.979 -1.476 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.190 7.728 0.483 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.860 9.229 1.091 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.645 7.909 0.034 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.371 9.365 -0.902 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.022 8.299 -4.214 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.158 9.548 -2.953 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.553 9.008 -3.501 1.00 0.00 H new