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 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 2.682 1.516 -3.018 1.00 0.00 N ATOM 19 CA LYS A 2 2.728 2.786 -3.722 1.00 0.00 C ATOM 20 C LYS A 2 1.486 2.921 -4.605 1.00 0.00 C ATOM 21 O LYS A 2 1.392 3.842 -5.415 1.00 0.00 O ATOM 22 CB LYS A 2 4.045 2.926 -4.488 1.00 0.00 C ATOM 23 CG LYS A 2 4.744 4.243 -4.142 1.00 0.00 C ATOM 24 CD LYS A 2 5.853 4.556 -5.148 1.00 0.00 C ATOM 25 CE LYS A 2 5.707 5.975 -5.702 1.00 0.00 C ATOM 26 NZ LYS A 2 6.565 6.157 -6.894 1.00 0.00 N ATOM 0 HA LYS A 2 2.707 3.615 -3.014 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.700 2.089 -4.248 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.853 2.883 -5.560 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.016 5.054 -4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.165 4.183 -3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.826 4.448 -4.668 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.820 3.837 -5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.666 6.164 -5.964 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.980 6.701 -4.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.454 7.125 -7.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.559 5.997 -6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.286 5.477 -7.630 1.00 0.00 H new ATOM 39 N THR A 3 0.564 1.988 -4.420 1.00 0.00 N ATOM 40 CA THR A 3 -0.669 1.991 -5.189 1.00 0.00 C ATOM 41 C THR A 3 -1.712 2.889 -4.522 1.00 0.00 C ATOM 42 O THR A 3 -2.571 3.456 -5.196 1.00 0.00 O ATOM 43 CB THR A 3 -1.129 0.541 -5.351 1.00 0.00 C ATOM 44 OG1 THR A 3 -0.007 -0.117 -5.934 1.00 0.00 O ATOM 45 CG2 THR A 3 -2.235 0.390 -6.397 1.00 0.00 C ATOM 0 H THR A 3 0.646 1.225 -3.749 1.00 0.00 H new ATOM 0 HA THR A 3 -0.514 2.411 -6.183 1.00 0.00 H new ATOM 0 HB THR A 3 -1.484 0.164 -4.392 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.218 -1.064 -6.072 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.524 -0.658 -6.472 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.099 0.985 -6.101 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.871 0.736 -7.364 1.00 0.00 H new ATOM 53 N ASP A 4 -1.604 2.990 -3.205 1.00 0.00 N ATOM 54 CA ASP A 4 -2.528 3.810 -2.440 1.00 0.00 C ATOM 55 C ASP A 4 -2.151 5.283 -2.602 1.00 0.00 C ATOM 56 O ASP A 4 -3.003 6.163 -2.483 1.00 0.00 O ATOM 57 CB ASP A 4 -2.463 3.467 -0.950 1.00 0.00 C ATOM 58 CG ASP A 4 -3.266 4.396 -0.037 1.00 0.00 C ATOM 59 OD1 ASP A 4 -4.505 4.377 -0.037 1.00 0.00 O ATOM 60 OD2 ASP A 4 -2.556 5.175 0.708 1.00 0.00 O ATOM 0 H ASP A 4 -0.891 2.518 -2.649 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.535 3.620 -2.811 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.822 2.447 -0.811 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.420 3.484 -0.634 1.00 0.00 H new ATOM 66 N SER A 5 -0.873 5.508 -2.873 1.00 0.00 N ATOM 67 CA SER A 5 -0.373 6.860 -3.053 1.00 0.00 C ATOM 68 C SER A 5 -0.811 7.403 -4.415 1.00 0.00 C ATOM 69 O SER A 5 -0.863 8.615 -4.617 1.00 0.00 O ATOM 70 CB SER A 5 1.151 6.905 -2.929 1.00 0.00 C ATOM 71 OG SER A 5 1.573 7.037 -1.575 1.00 0.00 O ATOM 0 H SER A 5 -0.169 4.776 -2.972 1.00 0.00 H new ATOM 0 HA SER A 5 -0.793 7.487 -2.267 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.576 5.996 -3.354 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.538 7.741 -3.512 1.00 0.00 H new ATOM 0 HG SER A 5 2.552 7.060 -1.538 1.00 0.00 H new ATOM 77 N PHE A 6 -1.116 6.479 -5.314 1.00 0.00 N ATOM 78 CA PHE A 6 -1.548 6.849 -6.651 1.00 0.00 C ATOM 79 C PHE A 6 -2.972 7.407 -6.632 1.00 0.00 C ATOM 80 O PHE A 6 -3.382 8.104 -7.560 1.00 0.00 O ATOM 81 CB PHE A 6 -1.523 5.575 -7.498 1.00 0.00 C ATOM 82 CG PHE A 6 -0.255 5.412 -8.340 1.00 0.00 C ATOM 83 CD1 PHE A 6 0.966 5.605 -7.774 1.00 0.00 C ATOM 84 CD2 PHE A 6 -0.350 5.075 -9.654 1.00 0.00 C ATOM 85 CE1 PHE A 6 2.142 5.454 -8.555 1.00 0.00 C ATOM 86 CE2 PHE A 6 0.826 4.924 -10.435 1.00 0.00 C ATOM 87 CZ PHE A 6 2.047 5.116 -9.869 1.00 0.00 C ATOM 0 H PHE A 6 -1.073 5.474 -5.143 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.890 7.619 -7.055 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.624 4.712 -6.840 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.389 5.574 -8.160 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.041 5.873 -6.731 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.320 4.922 -10.104 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.112 5.608 -8.106 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.751 4.657 -11.479 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.942 5.000 -10.463 1.00 0.00 H new ATOM 97 N VAL A 7 -3.687 7.080 -5.566 1.00 0.00 N ATOM 98 CA VAL A 7 -5.057 7.540 -5.414 1.00 0.00 C ATOM 99 C VAL A 7 -5.071 9.067 -5.318 1.00 0.00 C ATOM 100 O VAL A 7 -6.092 9.700 -5.581 1.00 0.00 O ATOM 101 CB VAL A 7 -5.707 6.859 -4.208 1.00 0.00 C ATOM 102 CG1 VAL A 7 -7.092 7.446 -3.927 1.00 0.00 C ATOM 103 CG2 VAL A 7 -5.785 5.344 -4.409 1.00 0.00 C ATOM 0 H VAL A 7 -3.344 6.502 -4.799 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.651 7.264 -6.285 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.079 7.050 -3.338 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.532 6.944 -3.065 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -7.000 8.512 -3.718 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.732 7.301 -4.797 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.251 4.885 -3.537 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.379 5.125 -5.296 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.780 4.942 -4.537 1.00 0.00 H new ATOM 113 N GLY A 8 -3.925 9.614 -4.939 1.00 0.00 N ATOM 114 CA GLY A 8 -3.792 11.054 -4.805 1.00 0.00 C ATOM 115 C GLY A 8 -4.071 11.757 -6.135 1.00 0.00 C ATOM 116 O GLY A 8 -4.322 12.961 -6.164 1.00 0.00 O ATOM 0 H GLY A 8 -3.080 9.085 -4.721 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.484 11.417 -4.045 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.786 11.300 -4.464 1.00 0.00 H new ATOM 120 N LEU A 9 -4.017 10.976 -7.203 1.00 0.00 N ATOM 121 CA LEU A 9 -4.261 11.508 -8.533 1.00 0.00 C ATOM 122 C LEU A 9 -5.766 11.517 -8.806 1.00 0.00 C ATOM 123 O LEU A 9 -6.196 11.794 -9.925 1.00 0.00 O ATOM 124 CB LEU A 9 -3.451 10.736 -9.576 1.00 0.00 C ATOM 125 CG LEU A 9 -2.491 11.566 -10.430 1.00 0.00 C ATOM 126 CD1 LEU A 9 -1.079 10.980 -10.395 1.00 0.00 C ATOM 127 CD2 LEU A 9 -3.015 11.713 -11.860 1.00 0.00 C ATOM 0 H LEU A 9 -3.808 9.978 -7.175 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.919 12.541 -8.599 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.875 9.966 -9.062 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.147 10.224 -10.241 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.435 12.567 -10.003 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.417 11.589 -11.010 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.714 10.971 -9.368 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.098 9.961 -10.782 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.313 12.307 -12.445 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.120 10.727 -12.312 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.985 12.210 -11.843 1.00 0.00 H new ATOM 139 N MET A 10 -6.526 11.211 -7.764 1.00 0.00 N ATOM 140 CA MET A 10 -7.974 11.181 -7.878 1.00 0.00 C ATOM 141 C MET A 10 -8.543 12.594 -8.025 1.00 0.00 C ATOM 142 O MET A 10 -7.791 13.561 -8.134 1.00 0.00 O ATOM 143 CB MET A 10 -8.570 10.517 -6.634 1.00 0.00 C ATOM 144 CG MET A 10 -10.091 10.400 -6.751 1.00 0.00 C ATOM 145 SD MET A 10 -10.690 9.121 -5.659 1.00 0.00 S ATOM 146 CE MET A 10 -11.683 8.177 -6.804 1.00 0.00 C ATOM 0 H MET A 10 -6.166 10.982 -6.838 1.00 0.00 H new ATOM 0 HA MET A 10 -8.238 10.610 -8.768 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.135 9.527 -6.502 1.00 0.00 H new ATOM 0 HB3 MET A 10 -8.313 11.099 -5.749 1.00 0.00 H new ATOM 0 HG2 MET A 10 -10.558 11.352 -6.500 1.00 0.00 H new ATOM 0 HG3 MET A 10 -10.368 10.171 -7.780 1.00 0.00 H new ATOM 0 HE1 MET A 10 -12.135 7.333 -6.283 1.00 0.00 H new ATOM 0 HE2 MET A 10 -12.468 8.812 -7.215 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.053 7.809 -7.614 1.00 0.00 H new