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 86:sc= 0.137 USER MOD Single : A 19 THR OG1 : rot 70:sc= 1.01 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.305 -16.015 -3.286 1.00 0.00 N ATOM 54 CA GLY A 6 1.502 -14.754 -3.423 1.00 0.00 C ATOM 55 C GLY A 6 1.591 -13.978 -2.100 1.00 0.00 C ATOM 56 O GLY A 6 1.521 -12.765 -2.060 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.884 -14.148 -4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.463 -14.989 -3.656 1.00 0.00 H new ATOM 60 N ALA A 7 1.743 -14.699 -1.022 1.00 0.00 N ATOM 61 CA ALA A 7 1.840 -14.086 0.337 1.00 0.00 C ATOM 62 C ALA A 7 3.077 -13.190 0.447 1.00 0.00 C ATOM 63 O ALA A 7 3.092 -12.218 1.175 1.00 0.00 O ATOM 64 CB ALA A 7 2.020 -15.227 1.337 1.00 0.00 C ATOM 0 H ALA A 7 1.806 -15.717 -1.026 1.00 0.00 H new ATOM 0 HA ALA A 7 0.946 -13.492 0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.095 -14.819 2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.164 -15.899 1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.930 -15.778 1.100 1.00 0.00 H new ATOM 70 N LEU A 8 4.120 -13.524 -0.265 1.00 0.00 N ATOM 71 CA LEU A 8 5.376 -12.717 -0.209 1.00 0.00 C ATOM 72 C LEU A 8 5.219 -11.433 -1.027 1.00 0.00 C ATOM 73 O LEU A 8 5.539 -10.358 -0.555 1.00 0.00 O ATOM 74 CB LEU A 8 6.544 -13.546 -0.769 1.00 0.00 C ATOM 75 CG LEU A 8 6.543 -14.955 -0.157 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.730 -15.743 -0.722 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.657 -14.875 1.380 1.00 0.00 C ATOM 0 H LEU A 8 4.157 -14.330 -0.890 1.00 0.00 H new ATOM 0 HA LEU A 8 5.580 -12.451 0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.463 -13.614 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.489 -13.048 -0.551 1.00 0.00 H new ATOM 0 HG LEU A 8 5.608 -15.456 -0.409 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.738 -16.745 -0.294 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.638 -15.812 -1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.659 -15.232 -0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.655 -15.882 1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.585 -14.372 1.650 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.811 -14.315 1.779 1.00 0.00 H new ATOM 89 N PHE A 9 4.693 -11.516 -2.228 1.00 0.00 N ATOM 90 CA PHE A 9 4.502 -10.243 -2.991 1.00 0.00 C ATOM 91 C PHE A 9 3.486 -9.396 -2.205 1.00 0.00 C ATOM 92 O PHE A 9 3.695 -8.216 -2.014 1.00 0.00 O ATOM 93 CB PHE A 9 3.977 -10.497 -4.424 1.00 0.00 C ATOM 94 CG PHE A 9 4.280 -9.314 -5.332 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.610 -9.017 -5.655 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.243 -8.524 -5.859 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.907 -7.941 -6.499 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.541 -7.449 -6.704 1.00 0.00 C ATOM 99 CZ PHE A 9 4.873 -7.158 -7.024 1.00 0.00 C ATOM 0 H PHE A 9 4.399 -12.373 -2.696 1.00 0.00 H new ATOM 0 HA PHE A 9 5.460 -9.733 -3.095 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.437 -11.398 -4.829 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.902 -10.673 -4.396 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.409 -9.621 -5.251 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.216 -8.747 -5.611 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.934 -7.715 -6.745 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.744 -6.844 -7.109 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.102 -6.329 -7.677 1.00 0.00 H new ATOM 109 N LEU A 10 2.391 -9.956 -1.760 1.00 0.00 N ATOM 110 CA LEU A 10 1.387 -9.131 -1.019 1.00 0.00 C ATOM 111 C LEU A 10 2.045 -8.449 0.187 1.00 0.00 C ATOM 112 O LEU A 10 1.809 -7.289 0.461 1.00 0.00 O ATOM 113 CB LEU A 10 0.238 -10.047 -0.556 1.00 0.00 C ATOM 114 CG LEU A 10 -0.757 -9.297 0.357 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.256 -8.006 -0.320 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.948 -10.221 0.647 1.00 0.00 C ATOM 0 H LEU A 10 2.149 -10.940 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 10 0.994 -8.354 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.290 -10.437 -1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.648 -10.904 -0.021 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.255 -9.022 1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.955 -7.495 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.408 -7.352 -0.527 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.758 -8.256 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.660 -9.705 1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.436 -10.491 -0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.595 -11.124 1.146 1.00 0.00 H new ATOM 128 N GLY A 11 2.850 -9.165 0.919 1.00 0.00 N ATOM 129 CA GLY A 11 3.503 -8.569 2.120 1.00 0.00 C ATOM 130 C GLY A 11 4.227 -7.265 1.762 1.00 0.00 C ATOM 131 O GLY A 11 4.114 -6.284 2.472 1.00 0.00 O ATOM 0 H GLY A 11 3.086 -10.141 0.738 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.753 -8.374 2.887 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.214 -9.280 2.542 1.00 0.00 H new ATOM 135 N PHE A 12 4.980 -7.226 0.691 1.00 0.00 N ATOM 136 CA PHE A 12 5.719 -5.973 0.319 1.00 0.00 C ATOM 137 C PHE A 12 4.879 -5.048 -0.572 1.00 0.00 C ATOM 138 O PHE A 12 4.972 -3.840 -0.473 1.00 0.00 O ATOM 139 CB PHE A 12 7.001 -6.327 -0.438 1.00 0.00 C ATOM 140 CG PHE A 12 7.894 -7.168 0.452 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.565 -6.567 1.525 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.055 -8.543 0.213 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.391 -7.334 2.356 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.881 -9.307 1.044 1.00 0.00 C ATOM 145 CZ PHE A 12 9.549 -8.704 2.115 1.00 0.00 C ATOM 0 H PHE A 12 5.117 -8.010 0.053 1.00 0.00 H new ATOM 0 HA PHE A 12 5.946 -5.452 1.249 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.759 -6.873 -1.350 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.521 -5.418 -0.739 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.445 -5.510 1.712 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.540 -9.011 -0.613 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.906 -6.868 3.183 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.003 -10.364 0.859 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.186 -9.295 2.756 1.00 0.00 H new ATOM 155 N LEU A 13 4.062 -5.585 -1.440 1.00 0.00 N ATOM 156 CA LEU A 13 3.232 -4.705 -2.320 1.00 0.00 C ATOM 157 C LEU A 13 2.231 -3.928 -1.445 1.00 0.00 C ATOM 158 O LEU A 13 1.693 -2.913 -1.840 1.00 0.00 O ATOM 159 CB LEU A 13 2.495 -5.583 -3.371 1.00 0.00 C ATOM 160 CG LEU A 13 2.347 -4.861 -4.738 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.606 -3.525 -4.564 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.734 -4.621 -5.401 1.00 0.00 C ATOM 0 H LEU A 13 3.933 -6.587 -1.578 1.00 0.00 H new ATOM 0 HA LEU A 13 3.860 -3.989 -2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.043 -6.515 -3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.507 -5.847 -2.993 1.00 0.00 H new ATOM 0 HG LEU A 13 1.763 -5.507 -5.394 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.511 -3.033 -5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.614 -3.710 -4.152 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.167 -2.884 -3.884 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.598 -4.114 -6.356 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.348 -4.003 -4.746 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.229 -5.578 -5.566 1.00 0.00 H new ATOM 174 N GLY A 14 1.980 -4.399 -0.253 1.00 0.00 N ATOM 175 CA GLY A 14 1.017 -3.697 0.646 1.00 0.00 C ATOM 176 C GLY A 14 1.639 -2.397 1.157 1.00 0.00 C ATOM 177 O GLY A 14 0.982 -1.383 1.272 1.00 0.00 O ATOM 0 H GLY A 14 2.401 -5.242 0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.094 -3.482 0.108 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.754 -4.340 1.486 1.00 0.00 H new ATOM 181 N ALA A 15 2.904 -2.429 1.476 1.00 0.00 N ATOM 182 CA ALA A 15 3.616 -1.229 2.000 1.00 0.00 C ATOM 183 C ALA A 15 3.492 -0.072 1.004 1.00 0.00 C ATOM 184 O ALA A 15 3.494 1.085 1.374 1.00 0.00 O ATOM 185 CB ALA A 15 5.088 -1.618 2.148 1.00 0.00 C ATOM 0 H ALA A 15 3.489 -3.260 1.393 1.00 0.00 H new ATOM 0 HA ALA A 15 3.192 -0.909 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.652 -0.768 2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.175 -2.454 2.843 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.486 -1.911 1.177 1.00 0.00 H new ATOM 191 N ALA A 16 3.426 -0.383 -0.263 1.00 0.00 N ATOM 192 CA ALA A 16 3.348 0.666 -1.320 1.00 0.00 C ATOM 193 C ALA A 16 2.080 1.508 -1.176 1.00 0.00 C ATOM 194 O ALA A 16 2.135 2.722 -1.177 1.00 0.00 O ATOM 195 CB ALA A 16 3.377 -0.045 -2.674 1.00 0.00 C ATOM 0 H ALA A 16 3.423 -1.340 -0.616 1.00 0.00 H new ATOM 0 HA ALA A 16 4.190 1.352 -1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.321 0.693 -3.474 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.303 -0.612 -2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.527 -0.724 -2.747 1.00 0.00 H new ATOM 201 N GLY A 17 0.936 0.888 -1.070 1.00 0.00 N ATOM 202 CA GLY A 17 -0.324 1.675 -0.951 1.00 0.00 C ATOM 203 C GLY A 17 -0.369 2.449 0.368 1.00 0.00 C ATOM 204 O GLY A 17 -0.850 3.562 0.452 1.00 0.00 O ATOM 0 H GLY A 17 0.820 -0.125 -1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.402 2.370 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.182 1.005 -1.012 1.00 0.00 H new ATOM 208 N SER A 18 0.095 1.809 1.406 1.00 0.00 N ATOM 209 CA SER A 18 0.069 2.399 2.774 1.00 0.00 C ATOM 210 C SER A 18 1.064 3.551 2.933 1.00 0.00 C ATOM 211 O SER A 18 0.915 4.420 3.771 1.00 0.00 O ATOM 212 CB SER A 18 0.489 1.295 3.743 1.00 0.00 C ATOM 213 OG SER A 18 -0.407 0.199 3.620 1.00 0.00 O ATOM 0 H SER A 18 0.502 0.875 1.360 1.00 0.00 H new ATOM 0 HA SER A 18 -0.931 2.787 2.965 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.508 0.973 3.527 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.484 1.671 4.766 1.00 0.00 H new ATOM 0 HG SER A 18 -0.107 -0.389 2.896 1.00 0.00 H new ATOM 219 N THR A 19 2.082 3.548 2.111 1.00 0.00 N ATOM 220 CA THR A 19 3.130 4.614 2.151 1.00 0.00 C ATOM 221 C THR A 19 2.709 5.767 1.236 1.00 0.00 C ATOM 222 O THR A 19 2.906 6.926 1.544 1.00 0.00 O ATOM 223 CB THR A 19 4.442 4.000 1.656 1.00 0.00 C ATOM 224 OG1 THR A 19 4.755 2.862 2.447 1.00 0.00 O ATOM 225 CG2 THR A 19 5.567 5.029 1.770 1.00 0.00 C ATOM 0 H THR A 19 2.234 2.835 1.397 1.00 0.00 H new ATOM 0 HA THR A 19 3.257 4.999 3.163 1.00 0.00 H new ATOM 0 HB THR A 19 4.334 3.702 0.613 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.118 2.143 2.252 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.500 4.589 1.417 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.325 5.902 1.163 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.680 5.331 2.811 1.00 0.00 H new ATOM 233 N MET A 20 2.146 5.445 0.101 1.00 0.00 N ATOM 234 CA MET A 20 1.715 6.490 -0.876 1.00 0.00 C ATOM 235 C MET A 20 0.397 7.119 -0.424 1.00 0.00 C ATOM 236 O MET A 20 -0.022 8.143 -0.928 1.00 0.00 O ATOM 237 CB MET A 20 1.537 5.819 -2.239 1.00 0.00 C ATOM 238 CG MET A 20 2.889 5.306 -2.738 1.00 0.00 C ATOM 239 SD MET A 20 2.651 4.366 -4.267 1.00 0.00 S ATOM 240 CE MET A 20 4.305 3.638 -4.348 1.00 0.00 C ATOM 0 H MET A 20 1.963 4.486 -0.195 1.00 0.00 H new ATOM 0 HA MET A 20 2.464 7.279 -0.940 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.830 4.993 -2.160 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.120 6.529 -2.953 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.565 6.143 -2.914 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.353 4.676 -1.980 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.382 3.007 -5.233 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.050 4.432 -4.403 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.482 3.036 -3.457 1.00 0.00 H new