USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.373) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.477 6.138 10.046 1.00 0.00 N ATOM 36 CA LYS A 3 0.945 5.987 8.668 1.00 0.00 C ATOM 37 C LYS A 3 1.218 4.532 8.319 1.00 0.00 C ATOM 38 O LYS A 3 1.962 4.244 7.382 1.00 0.00 O ATOM 39 CB LYS A 3 2.199 6.835 8.429 1.00 0.00 C ATOM 40 CG LYS A 3 3.432 6.334 9.164 1.00 0.00 C ATOM 41 CD LYS A 3 4.712 6.843 8.518 1.00 0.00 C ATOM 42 CE LYS A 3 5.307 8.008 9.295 1.00 0.00 C ATOM 43 NZ LYS A 3 5.457 9.223 8.447 1.00 0.00 N ATOM 0 HA LYS A 3 0.148 6.340 8.014 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.411 6.860 7.360 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.996 7.861 8.737 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.394 6.659 10.204 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.435 5.244 9.170 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.439 6.033 8.462 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.504 7.156 7.495 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.670 8.238 10.149 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.280 7.720 9.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.865 9.994 9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.085 9.012 7.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.525 9.513 8.089 1.00 0.00 H new ATOM 57 N VAL A 4 0.568 3.609 9.029 1.00 0.00 N ATOM 58 CA VAL A 4 0.717 2.194 8.716 1.00 0.00 C ATOM 59 C VAL A 4 0.262 1.977 7.280 1.00 0.00 C ATOM 60 O VAL A 4 0.608 0.989 6.632 1.00 0.00 O ATOM 61 CB VAL A 4 -0.104 1.300 9.666 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.581 1.657 9.597 1.00 0.00 C ATOM 63 CG2 VAL A 4 0.113 -0.170 9.340 1.00 0.00 C ATOM 0 H VAL A 4 -0.055 3.813 9.810 1.00 0.00 H new ATOM 0 HA VAL A 4 1.763 1.915 8.842 1.00 0.00 H new ATOM 0 HB VAL A 4 0.240 1.476 10.685 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.143 1.014 10.275 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.718 2.699 9.888 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.943 1.514 8.579 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.475 -0.785 10.022 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.200 -0.365 8.314 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.169 -0.415 9.450 1.00 0.00 H new ATOM 73 N SER A 5 -0.497 2.957 6.795 1.00 0.00 N ATOM 74 CA SER A 5 -1.011 2.978 5.440 1.00 0.00 C ATOM 75 C SER A 5 0.056 2.552 4.447 1.00 0.00 C ATOM 76 O SER A 5 -0.238 1.959 3.412 1.00 0.00 O ATOM 77 CB SER A 5 -1.481 4.395 5.120 1.00 0.00 C ATOM 78 OG SER A 5 -2.308 4.419 3.969 1.00 0.00 O ATOM 0 H SER A 5 -0.773 3.769 7.347 1.00 0.00 H new ATOM 0 HA SER A 5 -1.841 2.276 5.361 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.028 4.799 5.971 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.616 5.040 4.962 1.00 0.00 H new ATOM 0 HG SER A 5 -2.594 5.339 3.791 1.00 0.00 H new ATOM 84 N LYS A 6 1.296 2.860 4.784 1.00 0.00 N ATOM 85 CA LYS A 6 2.429 2.513 3.940 1.00 0.00 C ATOM 86 C LYS A 6 2.510 1.006 3.763 1.00 0.00 C ATOM 87 O LYS A 6 2.610 0.508 2.642 1.00 0.00 O ATOM 88 CB LYS A 6 3.731 3.045 4.543 1.00 0.00 C ATOM 89 CG LYS A 6 4.837 3.247 3.521 1.00 0.00 C ATOM 90 CD LYS A 6 4.537 4.418 2.600 1.00 0.00 C ATOM 91 CE LYS A 6 5.057 5.726 3.173 1.00 0.00 C ATOM 92 NZ LYS A 6 3.991 6.481 3.890 1.00 0.00 N ATOM 0 H LYS A 6 1.546 3.353 5.641 1.00 0.00 H new ATOM 0 HA LYS A 6 2.286 2.975 2.963 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.530 3.994 5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.077 2.351 5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.782 3.420 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.958 2.339 2.930 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.991 4.241 1.625 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.461 4.491 2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.880 5.521 3.858 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.458 6.341 2.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.872 7.416 3.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.095 5.955 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.261 6.600 4.887 1.00 0.00 H new ATOM 106 N ARG A 7 2.446 0.278 4.874 1.00 0.00 N ATOM 107 CA ARG A 7 2.490 -1.175 4.821 1.00 0.00 C ATOM 108 C ARG A 7 1.288 -1.693 4.048 1.00 0.00 C ATOM 109 O ARG A 7 1.400 -2.625 3.252 1.00 0.00 O ATOM 110 CB ARG A 7 2.507 -1.769 6.229 1.00 0.00 C ATOM 111 CG ARG A 7 3.905 -1.966 6.790 1.00 0.00 C ATOM 112 CD ARG A 7 4.523 -0.646 7.221 1.00 0.00 C ATOM 113 NE ARG A 7 4.397 -0.425 8.659 1.00 0.00 N ATOM 114 CZ ARG A 7 4.703 0.721 9.263 1.00 0.00 C ATOM 115 NH1 ARG A 7 5.154 1.751 8.558 1.00 0.00 N ATOM 116 NH2 ARG A 7 4.559 0.838 10.576 1.00 0.00 N ATOM 0 H ARG A 7 2.364 0.668 5.813 1.00 0.00 H new ATOM 0 HA ARG A 7 3.405 -1.479 4.313 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.946 -1.115 6.897 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.992 -2.729 6.215 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.864 -2.645 7.642 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.537 -2.436 6.037 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.577 -0.632 6.943 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.041 0.172 6.685 1.00 0.00 H new ATOM 0 HE ARG A 7 4.054 -1.194 9.235 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.268 1.667 7.548 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.387 2.627 9.026 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.214 0.050 11.123 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.794 1.716 11.039 1.00 0.00 H new ATOM 130 N LEU A 8 0.141 -1.061 4.273 1.00 0.00 N ATOM 131 CA LEU A 8 -1.079 -1.437 3.579 1.00 0.00 C ATOM 132 C LEU A 8 -0.930 -1.135 2.097 1.00 0.00 C ATOM 133 O LEU A 8 -1.320 -1.935 1.246 1.00 0.00 O ATOM 134 CB LEU A 8 -2.281 -0.687 4.156 1.00 0.00 C ATOM 135 CG LEU A 8 -2.436 -0.783 5.675 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.589 0.088 6.149 1.00 0.00 C ATOM 137 CD2 LEU A 8 -2.648 -2.228 6.098 1.00 0.00 C ATOM 0 H LEU A 8 0.034 -0.288 4.930 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.250 -2.505 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.200 0.364 3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.188 -1.071 3.689 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.519 -0.420 6.139 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.685 0.007 7.232 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.396 1.126 5.878 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.514 -0.244 5.677 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.756 -2.278 7.181 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.550 -2.617 5.625 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.790 -2.826 5.791 1.00 0.00 H new ATOM 149 N GLU A 9 -0.341 0.020 1.794 1.00 0.00 N ATOM 150 CA GLU A 9 -0.119 0.414 0.412 1.00 0.00 C ATOM 151 C GLU A 9 0.802 -0.588 -0.276 1.00 0.00 C ATOM 152 O GLU A 9 0.734 -0.776 -1.491 1.00 0.00 O ATOM 153 CB GLU A 9 0.482 1.820 0.345 1.00 0.00 C ATOM 154 CG GLU A 9 -0.339 2.793 -0.486 1.00 0.00 C ATOM 155 CD GLU A 9 0.318 4.154 -0.607 1.00 0.00 C ATOM 156 OE1 GLU A 9 0.859 4.645 0.406 1.00 0.00 O ATOM 157 OE2 GLU A 9 0.291 4.730 -1.715 1.00 0.00 O ATOM 0 H GLU A 9 -0.012 0.694 2.486 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.078 0.425 -0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.581 2.213 1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.487 1.757 -0.072 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.490 2.377 -1.482 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.325 2.908 -0.035 1.00 0.00 H new ATOM 164 N LYS A 10 1.658 -1.239 0.512 1.00 0.00 N ATOM 165 CA LYS A 10 2.579 -2.230 -0.027 1.00 0.00 C ATOM 166 C LYS A 10 1.814 -3.463 -0.493 1.00 0.00 C ATOM 167 O LYS A 10 2.065 -3.992 -1.575 1.00 0.00 O ATOM 168 CB LYS A 10 3.618 -2.622 1.027 1.00 0.00 C ATOM 169 CG LYS A 10 5.027 -2.751 0.473 1.00 0.00 C ATOM 170 CD LYS A 10 5.145 -3.930 -0.480 1.00 0.00 C ATOM 171 CE LYS A 10 5.319 -5.241 0.272 1.00 0.00 C ATOM 172 NZ LYS A 10 6.726 -5.725 0.228 1.00 0.00 N ATOM 0 H LYS A 10 1.730 -1.097 1.519 1.00 0.00 H new ATOM 0 HA LYS A 10 3.096 -1.793 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.616 -1.876 1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.326 -3.570 1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.300 -1.833 -0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.732 -2.874 1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.254 -3.984 -1.105 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.994 -3.777 -1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.014 -5.107 1.310 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.662 -5.996 -0.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.802 -6.620 0.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.010 -5.877 -0.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.351 -5.016 0.662 1.00 0.00 H new ATOM 186 N LEU A 11 0.871 -3.910 0.332 1.00 0.00 N ATOM 187 CA LEU A 11 0.060 -5.076 0.005 1.00 0.00 C ATOM 188 C LEU A 11 -0.907 -4.759 -1.133 1.00 0.00 C ATOM 189 O LEU A 11 -1.205 -5.616 -1.964 1.00 0.00 O ATOM 190 CB LEU A 11 -0.715 -5.547 1.239 1.00 0.00 C ATOM 191 CG LEU A 11 -0.169 -6.815 1.899 1.00 0.00 C ATOM 192 CD1 LEU A 11 -0.359 -6.757 3.407 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.848 -8.048 1.321 1.00 0.00 C ATOM 0 H LEU A 11 0.651 -3.482 1.231 1.00 0.00 H new ATOM 0 HA LEU A 11 0.726 -5.875 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.718 -4.744 1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.752 -5.722 0.953 1.00 0.00 H new ATOM 0 HG LEU A 11 0.899 -6.880 1.692 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.035 -7.667 3.859 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.172 -5.894 3.808 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.421 -6.669 3.637 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.449 -8.942 1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.922 -7.989 1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.661 -8.097 0.248 1.00 0.00 H new