USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 76:sc= 1.17 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.420 -16.107 -3.261 1.00 0.00 N ATOM 54 CA GLY A 6 1.650 -14.827 -3.416 1.00 0.00 C ATOM 55 C GLY A 6 1.706 -14.057 -2.090 1.00 0.00 C ATOM 56 O GLY A 6 1.583 -12.849 -2.039 1.00 0.00 O ATOM 0 HA2 GLY A 6 2.074 -14.226 -4.220 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.616 -15.038 -3.687 1.00 0.00 H new ATOM 60 N ALA A 7 1.892 -14.781 -1.022 1.00 0.00 N ATOM 61 CA ALA A 7 1.968 -14.175 0.338 1.00 0.00 C ATOM 62 C ALA A 7 3.165 -13.229 0.438 1.00 0.00 C ATOM 63 O ALA A 7 3.146 -12.260 1.171 1.00 0.00 O ATOM 64 CB ALA A 7 2.206 -15.314 1.330 1.00 0.00 C ATOM 0 H ALA A 7 1.997 -15.795 -1.035 1.00 0.00 H new ATOM 0 HA ALA A 7 1.050 -13.624 0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.268 -14.910 2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.381 -16.024 1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.139 -15.821 1.085 1.00 0.00 H new ATOM 70 N LEU A 8 4.211 -13.513 -0.289 1.00 0.00 N ATOM 71 CA LEU A 8 5.430 -12.651 -0.247 1.00 0.00 C ATOM 72 C LEU A 8 5.207 -11.374 -1.065 1.00 0.00 C ATOM 73 O LEU A 8 5.473 -10.285 -0.593 1.00 0.00 O ATOM 74 CB LEU A 8 6.625 -13.431 -0.824 1.00 0.00 C ATOM 75 CG LEU A 8 6.666 -14.853 -0.243 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.906 -15.576 -0.779 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.720 -14.804 1.297 1.00 0.00 C ATOM 0 H LEU A 8 4.275 -14.314 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 8 5.635 -12.374 0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.547 -13.477 -1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.554 -12.910 -0.593 1.00 0.00 H new ATOM 0 HG LEU A 8 5.765 -15.388 -0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.943 -16.586 -0.371 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.857 -15.625 -1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.802 -15.032 -0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.749 -15.819 1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.614 -14.266 1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.836 -14.292 1.676 1.00 0.00 H new ATOM 89 N PHE A 9 4.684 -11.482 -2.265 1.00 0.00 N ATOM 90 CA PHE A 9 4.429 -10.219 -3.029 1.00 0.00 C ATOM 91 C PHE A 9 3.381 -9.418 -2.238 1.00 0.00 C ATOM 92 O PHE A 9 3.533 -8.228 -2.053 1.00 0.00 O ATOM 93 CB PHE A 9 3.905 -10.499 -4.455 1.00 0.00 C ATOM 94 CG PHE A 9 4.059 -9.273 -5.339 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.337 -8.886 -5.764 1.00 0.00 C ATOM 96 CD2 PHE A 9 2.936 -8.534 -5.746 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.495 -7.766 -6.589 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.096 -7.415 -6.574 1.00 0.00 C ATOM 99 CZ PHE A 9 4.375 -7.032 -6.995 1.00 0.00 C ATOM 0 H PHE A 9 4.432 -12.352 -2.733 1.00 0.00 H new ATOM 0 HA PHE A 9 5.362 -9.666 -3.140 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.451 -11.337 -4.889 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.856 -10.791 -4.411 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.202 -9.453 -5.454 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.949 -8.828 -5.421 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.482 -7.468 -6.912 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.232 -6.848 -6.888 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.497 -6.170 -7.633 1.00 0.00 H new ATOM 109 N LEU A 10 2.317 -10.028 -1.787 1.00 0.00 N ATOM 110 CA LEU A 10 1.277 -9.253 -1.045 1.00 0.00 C ATOM 111 C LEU A 10 1.898 -8.565 0.178 1.00 0.00 C ATOM 112 O LEU A 10 1.613 -7.420 0.471 1.00 0.00 O ATOM 113 CB LEU A 10 0.158 -10.217 -0.606 1.00 0.00 C ATOM 114 CG LEU A 10 -0.873 -9.516 0.305 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.412 -8.235 -0.363 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.034 -10.486 0.569 1.00 0.00 C ATOM 0 H LEU A 10 2.123 -11.023 -1.899 1.00 0.00 H new ATOM 0 HA LEU A 10 0.862 -8.482 -1.694 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.346 -10.615 -1.487 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.594 -11.065 -0.077 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.391 -9.236 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.137 -7.758 0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.587 -7.549 -0.552 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.894 -8.492 -1.306 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.771 -10.005 1.212 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.501 -10.760 -0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.655 -11.382 1.060 1.00 0.00 H new ATOM 128 N GLY A 11 2.727 -9.260 0.904 1.00 0.00 N ATOM 129 CA GLY A 11 3.344 -8.662 2.122 1.00 0.00 C ATOM 130 C GLY A 11 4.039 -7.334 1.793 1.00 0.00 C ATOM 131 O GLY A 11 3.896 -6.371 2.520 1.00 0.00 O ATOM 0 H GLY A 11 3.006 -10.221 0.706 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.577 -8.497 2.879 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.066 -9.359 2.547 1.00 0.00 H new ATOM 135 N PHE A 12 4.806 -7.256 0.734 1.00 0.00 N ATOM 136 CA PHE A 12 5.520 -5.975 0.404 1.00 0.00 C ATOM 137 C PHE A 12 4.667 -5.030 -0.451 1.00 0.00 C ATOM 138 O PHE A 12 4.745 -3.826 -0.305 1.00 0.00 O ATOM 139 CB PHE A 12 6.802 -6.275 -0.376 1.00 0.00 C ATOM 140 CG PHE A 12 7.691 -7.188 0.449 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.301 -6.694 1.609 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.908 -8.521 0.061 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.123 -7.526 2.378 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.729 -9.350 0.831 1.00 0.00 C ATOM 145 CZ PHE A 12 9.337 -8.853 1.990 1.00 0.00 C ATOM 0 H PHE A 12 4.971 -8.022 0.081 1.00 0.00 H new ATOM 0 HA PHE A 12 5.737 -5.490 1.356 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.560 -6.748 -1.328 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.327 -5.348 -0.605 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.137 -5.670 1.910 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.440 -8.906 -0.833 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.593 -7.143 3.272 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.894 -10.374 0.532 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.971 -9.494 2.585 1.00 0.00 H new ATOM 155 N LEU A 13 3.854 -5.543 -1.334 1.00 0.00 N ATOM 156 CA LEU A 13 3.013 -4.637 -2.174 1.00 0.00 C ATOM 157 C LEU A 13 2.060 -3.858 -1.249 1.00 0.00 C ATOM 158 O LEU A 13 1.522 -2.831 -1.608 1.00 0.00 O ATOM 159 CB LEU A 13 2.221 -5.488 -3.206 1.00 0.00 C ATOM 160 CG LEU A 13 2.037 -4.745 -4.558 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.328 -3.398 -4.339 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.404 -4.522 -5.269 1.00 0.00 C ATOM 0 H LEU A 13 3.735 -6.540 -1.511 1.00 0.00 H new ATOM 0 HA LEU A 13 3.633 -3.927 -2.721 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.745 -6.428 -3.378 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.243 -5.738 -2.794 1.00 0.00 H new ATOM 0 HG LEU A 13 1.418 -5.371 -5.201 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.207 -2.891 -5.296 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.348 -3.571 -3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.925 -2.777 -3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.243 -4.000 -6.212 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.053 -3.924 -4.630 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.874 -5.486 -5.464 1.00 0.00 H new ATOM 174 N GLY A 14 1.858 -4.340 -0.049 1.00 0.00 N ATOM 175 CA GLY A 14 0.949 -3.641 0.911 1.00 0.00 C ATOM 176 C GLY A 14 1.701 -2.494 1.591 1.00 0.00 C ATOM 177 O GLY A 14 1.147 -1.742 2.368 1.00 0.00 O ATOM 0 H GLY A 14 2.286 -5.193 0.310 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.076 -3.255 0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.585 -4.344 1.660 1.00 0.00 H new ATOM 181 N ALA A 15 2.959 -2.336 1.266 1.00 0.00 N ATOM 182 CA ALA A 15 3.774 -1.218 1.838 1.00 0.00 C ATOM 183 C ALA A 15 3.628 0.001 0.926 1.00 0.00 C ATOM 184 O ALA A 15 3.574 1.136 1.359 1.00 0.00 O ATOM 185 CB ALA A 15 5.244 -1.638 1.895 1.00 0.00 C ATOM 0 H ALA A 15 3.464 -2.942 0.620 1.00 0.00 H new ATOM 0 HA ALA A 15 3.431 -0.978 2.844 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.839 -0.825 2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.346 -2.522 2.525 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.596 -1.867 0.889 1.00 0.00 H new ATOM 191 N ALA A 16 3.609 -0.257 -0.353 1.00 0.00 N ATOM 192 CA ALA A 16 3.518 0.825 -1.374 1.00 0.00 C ATOM 193 C ALA A 16 2.212 1.608 -1.234 1.00 0.00 C ATOM 194 O ALA A 16 2.211 2.822 -1.238 1.00 0.00 O ATOM 195 CB ALA A 16 3.616 0.155 -2.746 1.00 0.00 C ATOM 0 H ALA A 16 3.654 -1.199 -0.743 1.00 0.00 H new ATOM 0 HA ALA A 16 4.324 1.546 -1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.554 0.913 -3.527 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.567 -0.371 -2.827 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.797 -0.555 -2.864 1.00 0.00 H new ATOM 201 N GLY A 17 1.100 0.935 -1.128 1.00 0.00 N ATOM 202 CA GLY A 17 -0.196 1.661 -1.008 1.00 0.00 C ATOM 203 C GLY A 17 -0.277 2.429 0.312 1.00 0.00 C ATOM 204 O GLY A 17 -0.811 3.518 0.399 1.00 0.00 O ATOM 0 H GLY A 17 1.032 -0.083 -1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.307 2.353 -1.842 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.021 0.951 -1.071 1.00 0.00 H new ATOM 208 N SER A 18 0.217 1.809 1.349 1.00 0.00 N ATOM 209 CA SER A 18 0.164 2.390 2.722 1.00 0.00 C ATOM 210 C SER A 18 1.108 3.583 2.890 1.00 0.00 C ATOM 211 O SER A 18 0.920 4.438 3.735 1.00 0.00 O ATOM 212 CB SER A 18 0.632 1.299 3.683 1.00 0.00 C ATOM 213 OG SER A 18 0.664 1.820 5.004 1.00 0.00 O ATOM 0 H SER A 18 0.669 0.896 1.299 1.00 0.00 H new ATOM 0 HA SER A 18 -0.852 2.734 2.914 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.040 0.442 3.634 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.622 0.945 3.395 1.00 0.00 H new ATOM 0 HG SER A 18 0.962 1.122 5.624 1.00 0.00 H new ATOM 219 N THR A 19 2.128 3.632 2.074 1.00 0.00 N ATOM 220 CA THR A 19 3.129 4.744 2.129 1.00 0.00 C ATOM 221 C THR A 19 2.663 5.887 1.225 1.00 0.00 C ATOM 222 O THR A 19 2.804 7.051 1.543 1.00 0.00 O ATOM 223 CB THR A 19 4.469 4.195 1.633 1.00 0.00 C ATOM 224 OG1 THR A 19 4.819 3.049 2.396 1.00 0.00 O ATOM 225 CG2 THR A 19 5.551 5.265 1.790 1.00 0.00 C ATOM 0 H THR A 19 2.315 2.933 1.355 1.00 0.00 H new ATOM 0 HA THR A 19 3.233 5.123 3.146 1.00 0.00 H new ATOM 0 HB THR A 19 4.384 3.921 0.582 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.275 2.286 2.109 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.505 4.873 1.437 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.281 6.144 1.205 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.640 5.542 2.841 1.00 0.00 H new ATOM 233 N MET A 20 2.118 5.550 0.085 1.00 0.00 N ATOM 234 CA MET A 20 1.643 6.580 -0.884 1.00 0.00 C ATOM 235 C MET A 20 0.299 7.147 -0.425 1.00 0.00 C ATOM 236 O MET A 20 -0.473 7.653 -1.213 1.00 0.00 O ATOM 237 CB MET A 20 1.492 5.905 -2.249 1.00 0.00 C ATOM 238 CG MET A 20 2.865 5.459 -2.754 1.00 0.00 C ATOM 239 SD MET A 20 2.669 4.524 -4.291 1.00 0.00 S ATOM 240 CE MET A 20 4.364 4.724 -4.895 1.00 0.00 C ATOM 0 H MET A 20 1.980 4.586 -0.220 1.00 0.00 H new ATOM 0 HA MET A 20 2.356 7.402 -0.946 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.826 5.046 -2.170 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.038 6.596 -2.960 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.502 6.327 -2.923 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.358 4.843 -2.002 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.471 4.215 -5.853 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.583 5.784 -5.021 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.060 4.293 -4.175 1.00 0.00 H new