USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -42:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 2.006 1.349 -3.241 1.00 0.00 N ATOM 19 CA LYS A 2 1.903 2.577 -4.013 1.00 0.00 C ATOM 20 C LYS A 2 0.427 2.892 -4.267 1.00 0.00 C ATOM 21 O LYS A 2 0.106 3.792 -5.041 1.00 0.00 O ATOM 22 CB LYS A 2 2.740 2.479 -5.290 1.00 0.00 C ATOM 23 CG LYS A 2 3.915 3.458 -5.252 1.00 0.00 C ATOM 24 CD LYS A 2 3.453 4.881 -5.573 1.00 0.00 C ATOM 25 CE LYS A 2 4.120 5.398 -6.849 1.00 0.00 C ATOM 26 NZ LYS A 2 3.139 6.123 -7.688 1.00 0.00 N ATOM 0 HA LYS A 2 2.316 3.415 -3.453 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.113 1.462 -5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.114 2.690 -6.157 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.380 3.436 -4.266 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.675 3.148 -5.969 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.370 4.897 -5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.692 5.542 -4.740 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.947 6.060 -6.592 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.542 4.564 -7.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.607 6.468 -8.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.363 5.481 -7.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.756 6.930 -7.156 1.00 0.00 H new ATOM 39 N THR A 3 -0.431 2.132 -3.601 1.00 0.00 N ATOM 40 CA THR A 3 -1.864 2.319 -3.746 1.00 0.00 C ATOM 41 C THR A 3 -2.318 3.569 -2.989 1.00 0.00 C ATOM 42 O THR A 3 -3.297 4.208 -3.370 1.00 0.00 O ATOM 43 CB THR A 3 -2.558 1.039 -3.276 1.00 0.00 C ATOM 44 OG1 THR A 3 -1.962 0.012 -4.064 1.00 0.00 O ATOM 45 CG2 THR A 3 -4.037 0.997 -3.665 1.00 0.00 C ATOM 0 H THR A 3 -0.161 1.386 -2.960 1.00 0.00 H new ATOM 0 HA THR A 3 -2.137 2.490 -4.787 1.00 0.00 H new ATOM 0 HB THR A 3 -2.466 0.953 -2.193 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.353 -0.854 -3.823 1.00 0.00 H new ATOM 0 HG21 THR A 3 -4.481 0.068 -3.307 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.556 1.844 -3.215 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.130 1.049 -4.750 1.00 0.00 H new ATOM 53 N ASP A 4 -1.584 3.880 -1.930 1.00 0.00 N ATOM 54 CA ASP A 4 -1.899 5.041 -1.116 1.00 0.00 C ATOM 55 C ASP A 4 -1.389 6.303 -1.817 1.00 0.00 C ATOM 56 O ASP A 4 -1.884 7.400 -1.564 1.00 0.00 O ATOM 57 CB ASP A 4 -1.222 4.955 0.253 1.00 0.00 C ATOM 58 CG ASP A 4 -1.985 4.143 1.301 1.00 0.00 C ATOM 59 OD1 ASP A 4 -3.083 3.630 1.037 1.00 0.00 O ATOM 60 OD2 ASP A 4 -1.400 4.046 2.447 1.00 0.00 O ATOM 0 H ASP A 4 -0.772 3.348 -1.617 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.980 5.075 -0.982 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.232 4.517 0.125 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.076 5.966 0.634 1.00 0.00 H new ATOM 66 N SER A 5 -0.407 6.104 -2.683 1.00 0.00 N ATOM 67 CA SER A 5 0.175 7.211 -3.422 1.00 0.00 C ATOM 68 C SER A 5 -0.865 7.811 -4.371 1.00 0.00 C ATOM 69 O SER A 5 -0.701 8.933 -4.847 1.00 0.00 O ATOM 70 CB SER A 5 1.411 6.763 -4.204 1.00 0.00 C ATOM 71 OG SER A 5 2.347 7.823 -4.377 1.00 0.00 O ATOM 0 H SER A 5 0.001 5.192 -2.890 1.00 0.00 H new ATOM 0 HA SER A 5 0.488 7.972 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.892 5.937 -3.680 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.105 6.386 -5.180 1.00 0.00 H new ATOM 0 HG SER A 5 1.869 8.649 -4.600 1.00 0.00 H new ATOM 77 N PHE A 6 -1.911 7.037 -4.617 1.00 0.00 N ATOM 78 CA PHE A 6 -2.977 7.478 -5.500 1.00 0.00 C ATOM 79 C PHE A 6 -3.608 8.776 -4.992 1.00 0.00 C ATOM 80 O PHE A 6 -4.244 9.501 -5.755 1.00 0.00 O ATOM 81 CB PHE A 6 -4.039 6.377 -5.504 1.00 0.00 C ATOM 82 CG PHE A 6 -3.787 5.273 -6.533 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.661 4.514 -6.454 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.689 5.050 -7.526 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.427 3.490 -7.409 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.455 4.026 -8.481 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.329 3.267 -8.403 1.00 0.00 C ATOM 0 H PHE A 6 -2.043 6.107 -4.220 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.580 7.664 -6.498 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.088 5.930 -4.511 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.013 6.826 -5.699 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.945 4.690 -5.665 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.583 5.652 -7.588 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.533 2.888 -7.347 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.171 3.850 -9.270 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.151 2.488 -9.129 1.00 0.00 H new ATOM 97 N VAL A 7 -3.410 9.030 -3.707 1.00 0.00 N ATOM 98 CA VAL A 7 -3.951 10.228 -3.088 1.00 0.00 C ATOM 99 C VAL A 7 -3.377 11.462 -3.788 1.00 0.00 C ATOM 100 O VAL A 7 -3.936 12.553 -3.688 1.00 0.00 O ATOM 101 CB VAL A 7 -3.674 10.211 -1.584 1.00 0.00 C ATOM 102 CG1 VAL A 7 -4.143 11.510 -0.925 1.00 0.00 C ATOM 103 CG2 VAL A 7 -4.323 8.995 -0.921 1.00 0.00 C ATOM 0 H VAL A 7 -2.882 8.426 -3.077 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.034 10.262 -3.205 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.596 10.134 -1.443 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.934 11.472 0.144 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.614 12.354 -1.368 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.215 11.631 -1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.111 9.007 0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.401 9.028 -1.077 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.920 8.083 -1.361 1.00 0.00 H new ATOM 113 N GLY A 8 -2.269 11.248 -4.481 1.00 0.00 N ATOM 114 CA GLY A 8 -1.613 12.329 -5.198 1.00 0.00 C ATOM 115 C GLY A 8 -2.533 12.911 -6.273 1.00 0.00 C ATOM 116 O GLY A 8 -2.271 13.991 -6.800 1.00 0.00 O ATOM 0 H GLY A 8 -1.808 10.342 -4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.325 13.113 -4.497 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.696 11.961 -5.659 1.00 0.00 H new ATOM 120 N LEU A 9 -3.591 12.169 -6.566 1.00 0.00 N ATOM 121 CA LEU A 9 -4.551 12.598 -7.569 1.00 0.00 C ATOM 122 C LEU A 9 -5.346 13.790 -7.031 1.00 0.00 C ATOM 123 O LEU A 9 -5.917 14.559 -7.803 1.00 0.00 O ATOM 124 CB LEU A 9 -5.426 11.424 -8.010 1.00 0.00 C ATOM 125 CG LEU A 9 -6.582 11.765 -8.953 1.00 0.00 C ATOM 126 CD1 LEU A 9 -6.295 11.273 -10.373 1.00 0.00 C ATOM 127 CD2 LEU A 9 -7.907 11.222 -8.415 1.00 0.00 C ATOM 0 H LEU A 9 -3.804 11.274 -6.126 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.037 12.937 -8.468 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.790 10.686 -8.499 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.838 10.949 -7.120 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.675 12.850 -9.001 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.132 11.528 -11.023 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.388 11.748 -10.746 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.160 10.191 -10.363 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.712 11.478 -9.104 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.844 10.138 -8.318 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.111 11.662 -7.439 1.00 0.00 H new ATOM 139 N MET A 10 -5.357 13.905 -5.711 1.00 0.00 N ATOM 140 CA MET A 10 -6.073 14.990 -5.061 1.00 0.00 C ATOM 141 C MET A 10 -5.323 16.314 -5.221 1.00 0.00 C ATOM 142 O MET A 10 -5.704 17.322 -4.628 1.00 0.00 O ATOM 143 CB MET A 10 -6.239 14.673 -3.574 1.00 0.00 C ATOM 144 CG MET A 10 -7.717 14.650 -3.180 1.00 0.00 C ATOM 145 SD MET A 10 -8.283 12.963 -3.034 1.00 0.00 S ATOM 146 CE MET A 10 -9.764 13.216 -2.069 1.00 0.00 C ATOM 0 H MET A 10 -4.882 13.265 -5.074 1.00 0.00 H new ATOM 0 HA MET A 10 -7.051 15.089 -5.531 1.00 0.00 H new ATOM 0 HB2 MET A 10 -5.785 13.708 -3.351 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.712 15.418 -2.979 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.858 15.173 -2.234 1.00 0.00 H new ATOM 0 HG3 MET A 10 -8.309 15.178 -3.927 1.00 0.00 H new ATOM 0 HE1 MET A 10 -10.247 12.256 -1.885 1.00 0.00 H new ATOM 0 HE2 MET A 10 -9.504 13.680 -1.118 1.00 0.00 H new ATOM 0 HE3 MET A 10 -10.447 13.867 -2.615 1.00 0.00 H new