USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 1 ASP N :NH3+ -147:sc= 0.012 (180deg=-0.0954) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 171:sc= -0.444 (180deg=-0.577) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.335 -0.853 -2.279 1.00 0.00 C ATOM 4 O ASP A 1 0.468 -1.651 -1.926 1.00 0.00 O ATOM 5 CB ASP A 1 3.468 -0.597 -1.050 1.00 0.00 C ATOM 6 CG ASP A 1 4.210 -0.112 0.198 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.235 1.090 0.499 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.786 -1.040 0.884 1.00 0.00 O ATOM 0 H1 ASP A 1 1.444 0.917 0.477 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.317 -0.157 -0.201 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.678 -0.760 0.617 1.00 0.00 H new ATOM 0 HA ASP A 1 2.166 1.033 -1.582 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.379 -1.682 -1.003 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.072 -0.365 -1.927 1.00 0.00 H new ATOM 14 N VAL A 2 1.706 -0.656 -3.536 1.00 0.00 N ATOM 15 CA VAL A 2 1.089 -1.396 -4.623 1.00 0.00 C ATOM 16 C VAL A 2 1.723 -2.785 -4.714 1.00 0.00 C ATOM 17 O VAL A 2 2.862 -2.980 -4.291 1.00 0.00 O ATOM 18 CB VAL A 2 1.199 -0.601 -5.926 1.00 0.00 C ATOM 19 CG1 VAL A 2 0.459 0.733 -5.819 1.00 0.00 C ATOM 20 CG2 VAL A 2 2.664 -0.386 -6.314 1.00 0.00 C ATOM 0 H VAL A 2 2.426 0.006 -3.825 1.00 0.00 H new ATOM 0 HA VAL A 2 0.025 -1.537 -4.433 1.00 0.00 H new ATOM 0 HB VAL A 2 0.725 -1.184 -6.715 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.553 1.278 -6.758 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.595 0.549 -5.610 1.00 0.00 H new ATOM 0 HG13 VAL A 2 0.891 1.325 -5.012 1.00 0.00 H new ATOM 0 HG21 VAL A 2 2.715 0.181 -7.243 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.172 0.166 -5.524 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.149 -1.352 -6.452 1.00 0.00 H new ATOM 30 N PRO A 3 0.939 -3.739 -5.284 1.00 0.00 N ATOM 31 CA PRO A 3 1.413 -5.104 -5.437 1.00 0.00 C ATOM 32 C PRO A 3 2.428 -5.208 -6.577 1.00 0.00 C ATOM 33 O PRO A 3 2.346 -4.467 -7.555 1.00 0.00 O ATOM 34 CB PRO A 3 0.161 -5.930 -5.679 1.00 0.00 C ATOM 35 CG PRO A 3 -0.911 -4.945 -6.115 1.00 0.00 C ATOM 36 CD PRO A 3 -0.414 -3.544 -5.796 1.00 0.00 C ATOM 0 HA PRO A 3 1.948 -5.464 -4.558 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.333 -6.685 -6.447 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.139 -6.458 -4.774 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.111 -5.046 -7.182 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.848 -5.145 -5.595 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.414 -2.912 -6.684 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.051 -3.056 -5.058 1.00 0.00 H new ATOM 44 N LYS A 4 3.361 -6.134 -6.413 1.00 0.00 N ATOM 45 CA LYS A 4 4.391 -6.345 -7.416 1.00 0.00 C ATOM 46 C LYS A 4 3.740 -6.819 -8.717 1.00 0.00 C ATOM 47 O LYS A 4 4.304 -6.646 -9.797 1.00 0.00 O ATOM 48 CB LYS A 4 5.469 -7.292 -6.887 1.00 0.00 C ATOM 49 CG LYS A 4 4.992 -8.745 -6.931 1.00 0.00 C ATOM 50 CD LYS A 4 4.038 -9.044 -5.773 1.00 0.00 C ATOM 51 CE LYS A 4 3.902 -10.552 -5.549 1.00 0.00 C ATOM 52 NZ LYS A 4 2.862 -10.834 -4.535 1.00 0.00 N ATOM 0 H LYS A 4 3.425 -6.747 -5.600 1.00 0.00 H new ATOM 0 HA LYS A 4 4.904 -5.409 -7.638 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.376 -7.185 -7.482 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.726 -7.021 -5.863 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.490 -8.938 -7.879 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.850 -9.415 -6.882 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.405 -8.569 -4.863 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.059 -8.614 -5.984 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.646 -11.043 -6.488 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.857 -10.965 -5.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.783 -11.862 -4.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.122 -10.381 -3.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.949 -10.458 -4.860 1.00 0.00 H new ATOM 65 N SER A 5 2.562 -7.408 -8.571 1.00 0.00 N ATOM 66 CA SER A 5 1.829 -7.910 -9.721 1.00 0.00 C ATOM 67 C SER A 5 1.279 -6.742 -10.542 1.00 0.00 C ATOM 68 O SER A 5 0.901 -6.915 -11.699 1.00 0.00 O ATOM 69 CB SER A 5 0.691 -8.836 -9.287 1.00 0.00 C ATOM 70 OG SER A 5 1.116 -10.192 -9.184 1.00 0.00 O ATOM 0 H SER A 5 2.097 -7.549 -7.674 1.00 0.00 H new ATOM 0 HA SER A 5 2.516 -8.488 -10.339 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.301 -8.504 -8.325 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.127 -8.766 -10.004 1.00 0.00 H new ATOM 0 HG SER A 5 0.362 -10.751 -8.903 1.00 0.00 H new ATOM 76 N ASP A 6 1.251 -5.578 -9.910 1.00 0.00 N ATOM 77 CA ASP A 6 0.754 -4.381 -10.567 1.00 0.00 C ATOM 78 C ASP A 6 1.846 -3.810 -11.473 1.00 0.00 C ATOM 79 O ASP A 6 1.560 -3.329 -12.568 1.00 0.00 O ATOM 80 CB ASP A 6 0.379 -3.307 -9.544 1.00 0.00 C ATOM 81 CG ASP A 6 -0.153 -2.003 -10.141 1.00 0.00 C ATOM 82 OD1 ASP A 6 0.302 -1.555 -11.205 1.00 0.00 O ATOM 83 OD2 ASP A 6 -1.087 -1.431 -9.460 1.00 0.00 O ATOM 0 H ASP A 6 1.565 -5.438 -8.950 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.130 -4.655 -11.143 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.375 -3.715 -8.871 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.257 -3.080 -8.939 1.00 0.00 H new ATOM 89 N GLN A 7 3.075 -3.883 -10.983 1.00 0.00 N ATOM 90 CA GLN A 7 4.211 -3.380 -11.735 1.00 0.00 C ATOM 91 C GLN A 7 4.478 -4.268 -12.952 1.00 0.00 C ATOM 92 O GLN A 7 5.155 -3.853 -13.891 1.00 0.00 O ATOM 93 CB GLN A 7 5.454 -3.278 -10.849 1.00 0.00 C ATOM 94 CG GLN A 7 5.651 -1.847 -10.342 1.00 0.00 C ATOM 95 CD GLN A 7 7.033 -1.315 -10.725 1.00 0.00 C ATOM 96 OE1 GLN A 7 7.253 -0.813 -11.815 1.00 0.00 O ATOM 97 NE2 GLN A 7 7.949 -1.453 -9.771 1.00 0.00 N ATOM 0 H GLN A 7 3.308 -4.283 -10.074 1.00 0.00 H new ATOM 0 HA GLN A 7 3.972 -2.376 -12.087 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.358 -3.958 -10.002 1.00 0.00 H new ATOM 0 HB3 GLN A 7 6.333 -3.592 -11.412 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.880 -1.200 -10.760 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.535 -1.822 -9.258 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.697 -1.883 -8.881 1.00 0.00 H new ATOM 0 HE22 GLN A 7 8.903 -1.129 -9.929 1.00 0.00 H new ATOM 106 N PHE A 8 3.930 -5.473 -12.896 1.00 0.00 N ATOM 107 CA PHE A 8 4.101 -6.424 -13.982 1.00 0.00 C ATOM 108 C PHE A 8 3.119 -6.139 -15.119 1.00 0.00 C ATOM 109 O PHE A 8 3.482 -6.216 -16.292 1.00 0.00 O ATOM 110 CB PHE A 8 3.811 -7.813 -13.409 1.00 0.00 C ATOM 111 CG PHE A 8 5.066 -8.614 -13.056 1.00 0.00 C ATOM 112 CD1 PHE A 8 6.064 -8.033 -12.337 1.00 0.00 C ATOM 113 CD2 PHE A 8 5.183 -9.908 -13.459 1.00 0.00 C ATOM 114 CE1 PHE A 8 7.228 -8.777 -12.009 1.00 0.00 C ATOM 115 CE2 PHE A 8 6.347 -10.651 -13.131 1.00 0.00 C ATOM 116 CZ PHE A 8 7.345 -10.070 -12.413 1.00 0.00 C ATOM 0 H PHE A 8 3.367 -5.813 -12.116 1.00 0.00 H new ATOM 0 HA PHE A 8 5.112 -6.353 -14.384 1.00 0.00 H new ATOM 0 HB2 PHE A 8 3.198 -7.705 -12.515 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.223 -8.378 -14.132 1.00 0.00 H new ATOM 0 HD1 PHE A 8 5.971 -7.006 -12.016 1.00 0.00 H new ATOM 0 HD2 PHE A 8 4.390 -10.370 -14.029 1.00 0.00 H new ATOM 0 HE1 PHE A 8 8.021 -8.316 -11.439 1.00 0.00 H new ATOM 0 HE2 PHE A 8 6.440 -11.678 -13.452 1.00 0.00 H new ATOM 0 HZ PHE A 8 8.231 -10.636 -12.164 1.00 0.00 H new ATOM 126 N VAL A 9 1.893 -5.816 -14.733 1.00 0.00 N ATOM 127 CA VAL A 9 0.856 -5.519 -15.706 1.00 0.00 C ATOM 128 C VAL A 9 1.026 -4.082 -16.204 1.00 0.00 C ATOM 129 O VAL A 9 0.603 -3.751 -17.311 1.00 0.00 O ATOM 130 CB VAL A 9 -0.523 -5.781 -15.098 1.00 0.00 C ATOM 131 CG1 VAL A 9 -0.743 -7.276 -14.862 1.00 0.00 C ATOM 132 CG2 VAL A 9 -0.711 -4.988 -13.802 1.00 0.00 C ATOM 0 H VAL A 9 1.595 -5.754 -13.760 1.00 0.00 H new ATOM 0 HA VAL A 9 0.945 -6.176 -16.571 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.273 -5.440 -15.811 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.731 -7.435 -14.429 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.673 -7.808 -15.811 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.018 -7.652 -14.178 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.699 -5.192 -13.391 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.051 -5.284 -13.081 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.618 -3.922 -14.011 1.00 0.00 H new ATOM 142 N GLY A 10 1.647 -3.268 -15.364 1.00 0.00 N ATOM 143 CA GLY A 10 1.880 -1.875 -15.705 1.00 0.00 C ATOM 144 C GLY A 10 2.407 -1.742 -17.135 1.00 0.00 C ATOM 145 O GLY A 10 1.919 -0.918 -17.907 1.00 0.00 O ATOM 0 H GLY A 10 1.996 -3.547 -14.447 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.953 -1.311 -15.601 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.596 -1.441 -15.008 1.00 0.00 H new ATOM 149 N LEU A 11 3.398 -2.565 -17.445 1.00 0.00 N ATOM 150 CA LEU A 11 3.998 -2.549 -18.769 1.00 0.00 C ATOM 151 C LEU A 11 3.107 -3.329 -19.738 1.00 0.00 C ATOM 152 O LEU A 11 2.823 -2.861 -20.839 1.00 0.00 O ATOM 153 CB LEU A 11 5.438 -3.061 -18.710 1.00 0.00 C ATOM 154 CG LEU A 11 5.617 -4.512 -18.259 1.00 0.00 C ATOM 155 CD1 LEU A 11 5.240 -5.484 -19.379 1.00 0.00 C ATOM 156 CD2 LEU A 11 7.036 -4.756 -17.743 1.00 0.00 C ATOM 0 H LEU A 11 3.801 -3.247 -16.802 1.00 0.00 H new ATOM 0 HA LEU A 11 4.062 -1.528 -19.146 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.882 -2.952 -19.699 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.003 -2.419 -18.034 1.00 0.00 H new ATOM 0 HG LEU A 11 4.937 -4.697 -17.428 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.376 -6.509 -19.033 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.198 -5.331 -19.658 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.877 -5.306 -20.245 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.135 -5.795 -17.429 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.753 -4.547 -18.537 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.232 -4.100 -16.895 1.00 0.00 H new ATOM 168 N MET A 12 2.691 -4.505 -19.292 1.00 0.00 N ATOM 169 CA MET A 12 1.836 -5.354 -20.105 1.00 0.00 C ATOM 170 C MET A 12 0.380 -4.888 -20.041 1.00 0.00 C ATOM 171 O MET A 12 -0.332 -5.195 -19.086 1.00 0.00 O ATOM 172 CB MET A 12 1.932 -6.799 -19.611 1.00 0.00 C ATOM 173 CG MET A 12 2.754 -7.655 -20.577 1.00 0.00 C ATOM 174 SD MET A 12 2.961 -9.298 -19.911 1.00 0.00 S ATOM 175 CE MET A 12 4.282 -8.997 -18.749 1.00 0.00 C ATOM 0 H MET A 12 2.930 -4.890 -18.378 1.00 0.00 H new ATOM 0 HA MET A 12 2.173 -5.292 -21.140 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.390 -6.819 -18.622 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.932 -7.219 -19.508 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.256 -7.706 -21.545 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.728 -7.196 -20.744 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.430 -9.882 -18.130 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.201 -8.776 -19.292 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.023 -8.149 -18.115 1.00 0.00 H new TER 185 MET A 12