USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 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 4 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00302) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 85:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.290 -7.614 12.613 1.00 25.00 N ATOM 30 CA LEU A 3 -0.481 -6.426 12.882 1.00 25.00 C ATOM 31 C LEU A 3 0.581 -6.757 13.909 1.00 25.00 C ATOM 32 O LEU A 3 1.612 -6.097 13.974 1.00 25.00 O ATOM 33 CB LEU A 3 -1.335 -5.247 13.371 1.00 25.00 C ATOM 34 CG LEU A 3 -2.336 -4.654 12.362 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.179 -3.586 13.051 1.00 25.00 C ATOM 36 CD2 LEU A 3 -1.620 -4.035 11.153 1.00 25.00 C ATOM 0 HA LEU A 3 -0.011 -6.123 11.946 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -1.890 -5.571 14.251 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -0.664 -4.451 13.693 1.00 25.00 H new ATOM 0 HG LEU A 3 -2.971 -5.463 12.002 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -3.888 -3.166 12.338 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -3.723 -4.033 13.883 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -2.529 -2.795 13.426 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.358 -3.627 10.463 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -0.959 -3.237 11.491 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -1.034 -4.801 10.646 1.00 25.00 H new ATOM 48 N LYS A 4 0.364 -7.802 14.690 1.00 25.00 N ATOM 49 CA LYS A 4 1.363 -8.223 15.664 1.00 25.00 C ATOM 50 C LYS A 4 2.589 -8.767 14.960 1.00 25.00 C ATOM 51 O LYS A 4 3.713 -8.387 15.287 1.00 25.00 O ATOM 52 CB LYS A 4 0.775 -9.252 16.632 1.00 25.00 C ATOM 53 CG LYS A 4 1.624 -9.493 17.870 1.00 25.00 C ATOM 54 CD LYS A 4 0.929 -10.474 18.805 1.00 25.00 C ATOM 55 CE LYS A 4 1.601 -10.531 20.173 1.00 25.00 C ATOM 56 NZ LYS A 4 3.026 -10.973 20.097 1.00 25.00 N ATOM 0 H LYS A 4 -0.483 -8.370 14.672 1.00 25.00 H new ATOM 0 HA LYS A 4 1.667 -7.355 16.249 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.215 -8.919 16.943 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.643 -10.197 16.105 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.599 -9.885 17.580 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.801 -8.550 18.387 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -0.115 -10.183 18.925 1.00 25.00 H new ATOM 0 HD3 LYS A 4 0.933 -11.468 18.357 1.00 25.00 H new ATOM 0 HE2 LYS A 4 1.555 -9.546 20.637 1.00 25.00 H new ATOM 0 HE3 LYS A 4 1.047 -11.214 20.817 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 3.424 -11.027 21.056 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 3.075 -11.910 19.648 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 3.572 -10.290 19.533 1.00 25.00 H new ATOM 70 N ARG A 5 2.391 -9.593 13.942 1.00 25.00 N ATOM 71 CA ARG A 5 3.542 -10.122 13.195 1.00 25.00 C ATOM 72 C ARG A 5 4.246 -9.031 12.429 1.00 25.00 C ATOM 73 O ARG A 5 5.460 -9.039 12.319 1.00 25.00 O ATOM 74 CB ARG A 5 3.182 -11.303 12.273 1.00 25.00 C ATOM 75 CG ARG A 5 2.138 -11.006 11.216 1.00 25.00 C ATOM 76 CD ARG A 5 2.091 -12.074 10.139 1.00 25.00 C ATOM 77 NE ARG A 5 0.981 -11.828 9.203 1.00 25.00 N ATOM 78 CZ ARG A 5 1.018 -11.006 8.160 1.00 25.00 C ATOM 79 NH1 ARG A 5 2.075 -10.314 7.833 1.00 25.00 N ATOM 80 NH2 ARG A 5 -0.046 -10.876 7.427 1.00 25.00 N ATOM 0 H ARG A 5 1.478 -9.908 13.616 1.00 25.00 H new ATOM 0 HA ARG A 5 4.229 -10.518 13.943 1.00 25.00 H new ATOM 0 HB2 ARG A 5 4.090 -11.645 11.777 1.00 25.00 H new ATOM 0 HB3 ARG A 5 2.826 -12.128 12.890 1.00 25.00 H new ATOM 0 HG2 ARG A 5 1.159 -10.925 11.688 1.00 25.00 H new ATOM 0 HG3 ARG A 5 2.352 -10.040 10.758 1.00 25.00 H new ATOM 0 HD2 ARG A 5 3.035 -12.088 9.594 1.00 25.00 H new ATOM 0 HD3 ARG A 5 1.973 -13.055 10.599 1.00 25.00 H new ATOM 0 HE ARG A 5 0.110 -12.332 9.370 1.00 25.00 H new ATOM 0 HH11 ARG A 5 2.927 -10.390 8.389 1.00 25.00 H new ATOM 0 HH12 ARG A 5 2.050 -9.697 7.021 1.00 25.00 H new ATOM 0 HH21 ARG A 5 -0.890 -11.400 7.656 1.00 25.00 H new ATOM 0 HH22 ARG A 5 -0.037 -10.250 6.622 1.00 25.00 H new ATOM 94 N ILE A 6 3.493 -8.054 11.972 1.00 25.00 N ATOM 95 CA ILE A 6 4.064 -6.929 11.227 1.00 25.00 C ATOM 96 C ILE A 6 4.890 -6.040 12.154 1.00 25.00 C ATOM 97 O ILE A 6 6.023 -5.689 11.828 1.00 25.00 O ATOM 98 CB ILE A 6 2.951 -6.104 10.507 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.402 -6.920 9.317 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.497 -4.742 10.019 1.00 25.00 C ATOM 101 CD1 ILE A 6 1.086 -6.390 8.719 1.00 25.00 C ATOM 0 H ILE A 6 2.482 -8.007 12.098 1.00 25.00 H new ATOM 0 HA ILE A 6 4.724 -7.332 10.458 1.00 25.00 H new ATOM 0 HB ILE A 6 2.147 -5.904 11.215 1.00 25.00 H new ATOM 0 HG12 ILE A 6 3.158 -6.943 8.532 1.00 25.00 H new ATOM 0 HG13 ILE A 6 2.248 -7.949 9.641 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.701 -4.188 9.521 1.00 25.00 H new ATOM 0 HG22 ILE A 6 3.859 -4.169 10.872 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.316 -4.908 9.319 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.780 -7.028 7.890 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.311 -6.394 9.485 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.234 -5.372 8.358 1.00 25.00 H new ATOM 113 N LYS A 7 4.373 -5.729 13.335 1.00 25.00 N ATOM 114 CA LYS A 7 5.123 -4.914 14.292 1.00 25.00 C ATOM 115 C LYS A 7 6.364 -5.646 14.773 1.00 25.00 C ATOM 116 O LYS A 7 7.359 -5.026 15.145 1.00 25.00 O ATOM 117 CB LYS A 7 4.241 -4.533 15.487 1.00 25.00 C ATOM 118 CG LYS A 7 3.236 -3.407 15.207 1.00 25.00 C ATOM 119 CD LYS A 7 3.933 -2.065 15.018 1.00 25.00 C ATOM 120 CE LYS A 7 2.934 -0.927 14.930 1.00 25.00 C ATOM 121 NZ LYS A 7 3.639 0.380 14.720 1.00 25.00 N ATOM 0 H LYS A 7 3.450 -6.022 13.654 1.00 25.00 H new ATOM 0 HA LYS A 7 5.435 -4.003 13.782 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.694 -5.417 15.814 1.00 25.00 H new ATOM 0 HB3 LYS A 7 4.883 -4.231 16.314 1.00 25.00 H new ATOM 0 HG2 LYS A 7 2.660 -3.647 14.313 1.00 25.00 H new ATOM 0 HG3 LYS A 7 2.528 -3.337 16.033 1.00 25.00 H new ATOM 0 HD2 LYS A 7 4.615 -1.888 15.849 1.00 25.00 H new ATOM 0 HD3 LYS A 7 4.536 -2.092 14.111 1.00 25.00 H new ATOM 0 HE2 LYS A 7 2.240 -1.108 14.109 1.00 25.00 H new ATOM 0 HE3 LYS A 7 2.342 -0.884 15.844 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 2.939 1.147 14.662 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 4.283 0.559 15.517 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 4.184 0.342 13.835 1.00 25.00 H new ATOM 135 N THR A 8 6.319 -6.964 14.734 1.00 25.00 N ATOM 136 CA THR A 8 7.453 -7.779 15.134 1.00 25.00 C ATOM 137 C THR A 8 8.488 -7.833 14.035 1.00 25.00 C ATOM 138 O THR A 8 9.689 -7.753 14.282 1.00 25.00 O ATOM 139 CB THR A 8 7.010 -9.213 15.533 1.00 25.00 C ATOM 140 OG1 THR A 8 5.994 -9.130 16.537 1.00 25.00 O ATOM 141 CG2 THR A 8 8.160 -10.013 16.116 1.00 25.00 C ATOM 0 H THR A 8 5.505 -7.497 14.428 1.00 25.00 H new ATOM 0 HA THR A 8 7.901 -7.311 16.011 1.00 25.00 H new ATOM 0 HB THR A 8 6.648 -9.707 14.631 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.119 -9.018 16.109 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.811 -11.010 16.383 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.958 -10.093 15.378 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.538 -9.511 17.006 1.00 25.00 H new ATOM 149 N LEU A 9 8.006 -7.912 12.813 1.00 25.00 N ATOM 150 CA LEU A 9 8.860 -7.960 11.638 1.00 25.00 C ATOM 151 C LEU A 9 9.682 -6.686 11.530 1.00 25.00 C ATOM 152 O LEU A 9 10.877 -6.727 11.227 1.00 25.00 O ATOM 153 CB LEU A 9 8.010 -8.137 10.370 1.00 25.00 C ATOM 154 CG LEU A 9 8.782 -8.300 9.050 1.00 25.00 C ATOM 155 CD1 LEU A 9 9.663 -9.547 9.066 1.00 25.00 C ATOM 156 CD2 LEU A 9 7.795 -8.391 7.893 1.00 25.00 C ATOM 0 H LEU A 9 7.009 -7.945 12.602 1.00 25.00 H new ATOM 0 HA LEU A 9 9.535 -8.810 11.737 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.373 -9.011 10.504 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.351 -7.274 10.277 1.00 25.00 H new ATOM 0 HG LEU A 9 9.428 -7.431 8.927 1.00 25.00 H new ATOM 0 HD11 LEU A 9 10.193 -9.630 8.117 1.00 25.00 H new ATOM 0 HD12 LEU A 9 10.384 -9.472 9.880 1.00 25.00 H new ATOM 0 HD13 LEU A 9 9.041 -10.430 9.212 1.00 25.00 H new ATOM 0 HD21 LEU A 9 8.341 -8.507 6.957 1.00 25.00 H new ATOM 0 HD22 LEU A 9 7.141 -9.250 8.040 1.00 25.00 H new ATOM 0 HD23 LEU A 9 7.196 -7.481 7.853 1.00 25.00 H new ATOM 168 N LEU A 10 9.044 -5.554 11.793 1.00 25.00 N ATOM 169 CA LEU A 10 9.699 -4.280 11.677 1.00 25.00 C ATOM 170 C LEU A 10 10.510 -3.910 12.918 1.00 25.00 C ATOM 171 O LEU A 10 11.343 -3.021 12.898 1.00 25.00 O ATOM 172 CB LEU A 10 8.704 -3.178 11.286 1.00 25.00 C ATOM 173 CG LEU A 10 7.620 -2.743 12.280 1.00 25.00 C ATOM 174 CD1 LEU A 10 8.099 -1.669 13.239 1.00 25.00 C ATOM 175 CD2 LEU A 10 6.427 -2.214 11.493 1.00 25.00 C ATOM 0 H LEU A 10 8.069 -5.503 12.089 1.00 25.00 H new ATOM 0 HA LEU A 10 10.425 -4.373 10.869 1.00 25.00 H new ATOM 0 HB2 LEU A 10 9.284 -2.292 11.029 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.199 -3.503 10.376 1.00 25.00 H new ATOM 0 HG LEU A 10 7.350 -3.612 12.880 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.290 -1.401 13.918 1.00 25.00 H new ATOM 0 HD12 LEU A 10 8.946 -2.045 13.813 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.406 -0.788 12.675 1.00 25.00 H new ATOM 0 HD21 LEU A 10 5.645 -1.900 12.185 1.00 25.00 H new ATOM 0 HD22 LEU A 10 6.739 -1.363 10.887 1.00 25.00 H new ATOM 0 HD23 LEU A 10 6.042 -3.000 10.843 1.00 25.00 H new