USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 99 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 28 N ILE A 3 1.438 -4.025 -3.650 1.00 0.00 N ATOM 29 CA ILE A 3 1.048 -4.471 -4.981 1.00 0.00 C ATOM 30 C ILE A 3 2.077 -4.053 -6.025 1.00 0.00 C ATOM 31 O ILE A 3 2.662 -4.894 -6.708 1.00 0.00 O ATOM 32 CB ILE A 3 -0.330 -3.910 -5.381 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.331 -4.094 -4.239 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.831 -4.589 -6.647 1.00 0.00 C ATOM 35 CD1 ILE A 3 -1.436 -5.522 -3.752 1.00 0.00 C ATOM 0 HA ILE A 3 0.992 -5.559 -4.945 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.228 -2.843 -5.581 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.040 -3.455 -3.405 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.314 -3.758 -4.570 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.806 -4.182 -6.917 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.126 -4.411 -7.459 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.921 -5.661 -6.473 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.164 -5.578 -2.942 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.757 -6.164 -4.573 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.464 -5.855 -3.390 1.00 0.00 H new ATOM 47 N VAL A 4 2.296 -2.747 -6.143 1.00 0.00 N ATOM 48 CA VAL A 4 3.258 -2.216 -7.102 1.00 0.00 C ATOM 49 C VAL A 4 4.621 -2.879 -6.937 1.00 0.00 C ATOM 50 O VAL A 4 5.309 -3.161 -7.918 1.00 0.00 O ATOM 51 CB VAL A 4 3.419 -0.692 -6.950 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.414 -0.156 -7.967 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.073 0.003 -7.091 1.00 0.00 C ATOM 0 H VAL A 4 1.820 -2.037 -5.586 1.00 0.00 H new ATOM 0 HA VAL A 4 2.868 -2.435 -8.096 1.00 0.00 H new ATOM 0 HB VAL A 4 3.807 -0.483 -5.953 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.515 0.922 -7.844 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.383 -0.631 -7.813 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.059 -0.375 -8.974 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.206 1.079 -6.981 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.654 -0.212 -8.074 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.394 -0.360 -6.319 1.00 0.00 H new ATOM 63 N LYS A 5 5.005 -3.126 -5.689 1.00 0.00 N ATOM 64 CA LYS A 5 6.286 -3.758 -5.394 1.00 0.00 C ATOM 65 C LYS A 5 6.336 -5.175 -5.956 1.00 0.00 C ATOM 66 O LYS A 5 7.355 -5.601 -6.500 1.00 0.00 O ATOM 67 CB LYS A 5 6.526 -3.789 -3.883 1.00 0.00 C ATOM 68 CG LYS A 5 7.766 -3.027 -3.448 1.00 0.00 C ATOM 69 CD LYS A 5 7.890 -2.980 -1.935 1.00 0.00 C ATOM 70 CE LYS A 5 9.086 -2.148 -1.499 1.00 0.00 C ATOM 71 NZ LYS A 5 8.744 -1.229 -0.378 1.00 0.00 N ATOM 0 H LYS A 5 4.448 -2.898 -4.866 1.00 0.00 H new ATOM 0 HA LYS A 5 7.071 -3.170 -5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.656 -3.370 -3.377 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.615 -4.826 -3.559 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.652 -3.500 -3.872 1.00 0.00 H new ATOM 0 HG3 LYS A 5 7.727 -2.012 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.979 -2.561 -1.507 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.989 -3.993 -1.545 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.896 -2.810 -1.192 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.452 -1.567 -2.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.586 -0.680 -0.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.989 -0.580 -0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.419 -1.784 0.439 1.00 0.00 H new ATOM 85 N ARG A 6 5.229 -5.899 -5.823 1.00 0.00 N ATOM 86 CA ARG A 6 5.148 -7.268 -6.319 1.00 0.00 C ATOM 87 C ARG A 6 5.278 -7.304 -7.839 1.00 0.00 C ATOM 88 O ARG A 6 5.937 -8.183 -8.395 1.00 0.00 O ATOM 89 CB ARG A 6 3.825 -7.908 -5.893 1.00 0.00 C ATOM 90 CG ARG A 6 3.803 -8.350 -4.439 1.00 0.00 C ATOM 91 CD ARG A 6 4.812 -9.458 -4.178 1.00 0.00 C ATOM 92 NE ARG A 6 4.620 -10.596 -5.073 1.00 0.00 N ATOM 93 CZ ARG A 6 5.370 -11.691 -5.039 1.00 0.00 C ATOM 94 NH1 ARG A 6 6.357 -11.797 -4.160 1.00 0.00 N ATOM 95 NH2 ARG A 6 5.134 -12.685 -5.887 1.00 0.00 N ATOM 0 H ARG A 6 4.377 -5.561 -5.376 1.00 0.00 H new ATOM 0 HA ARG A 6 5.974 -7.835 -5.888 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.016 -7.196 -6.060 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.627 -8.771 -6.529 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.022 -7.498 -3.795 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.803 -8.698 -4.178 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.821 -9.066 -4.302 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.725 -9.791 -3.144 1.00 0.00 H new ATOM 0 HE ARG A 6 3.869 -10.547 -5.761 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.542 -11.036 -3.507 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.931 -12.640 -4.137 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.376 -12.608 -6.565 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.711 -13.526 -5.860 1.00 0.00 H new ATOM 109 N PHE A 7 4.644 -6.345 -8.505 1.00 0.00 N ATOM 110 CA PHE A 7 4.687 -6.268 -9.960 1.00 0.00 C ATOM 111 C PHE A 7 6.113 -6.034 -10.451 1.00 0.00 C ATOM 112 O PHE A 7 6.656 -6.828 -11.219 1.00 0.00 O ATOM 113 CB PHE A 7 3.773 -5.147 -10.460 1.00 0.00 C ATOM 114 CG PHE A 7 3.170 -5.422 -11.808 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.136 -6.334 -11.947 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.638 -4.769 -12.937 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.579 -6.588 -13.185 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.084 -5.019 -14.179 1.00 0.00 C ATOM 119 CZ PHE A 7 2.054 -5.931 -14.303 1.00 0.00 C ATOM 0 H PHE A 7 4.094 -5.610 -8.060 1.00 0.00 H new ATOM 0 HA PHE A 7 4.336 -7.219 -10.359 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.972 -4.992 -9.737 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.342 -4.219 -10.508 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.761 -6.852 -11.077 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.445 -4.057 -12.846 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.772 -7.300 -13.279 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.456 -4.502 -15.051 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.621 -6.130 -15.272 1.00 0.00 H new ATOM 129 N LYS A 8 6.714 -4.937 -10.001 1.00 0.00 N ATOM 130 CA LYS A 8 8.077 -4.597 -10.392 1.00 0.00 C ATOM 131 C LYS A 8 9.023 -5.767 -10.143 1.00 0.00 C ATOM 132 O LYS A 8 9.958 -5.996 -10.911 1.00 0.00 O ATOM 133 CB LYS A 8 8.558 -3.365 -9.621 1.00 0.00 C ATOM 134 CG LYS A 8 8.553 -3.551 -8.114 1.00 0.00 C ATOM 135 CD LYS A 8 9.117 -2.334 -7.400 1.00 0.00 C ATOM 136 CE LYS A 8 8.226 -1.116 -7.587 1.00 0.00 C ATOM 137 NZ LYS A 8 8.921 -0.030 -8.332 1.00 0.00 N ATOM 0 H LYS A 8 6.278 -4.269 -9.365 1.00 0.00 H new ATOM 0 HA LYS A 8 8.077 -4.374 -11.459 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.569 -3.116 -9.945 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.923 -2.516 -9.876 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.534 -3.735 -7.773 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.140 -4.432 -7.853 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.221 -2.550 -6.337 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.115 -2.118 -7.780 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.323 -1.405 -8.125 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.911 -0.744 -6.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.281 0.782 -8.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.769 0.264 -7.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.200 -0.377 -9.272 1.00 0.00 H new ATOM 151 N ILE A 9 8.773 -6.505 -9.066 1.00 0.00 N ATOM 152 CA ILE A 9 9.602 -7.653 -8.719 1.00 0.00 C ATOM 153 C ILE A 9 9.320 -8.833 -9.642 1.00 0.00 C ATOM 154 O ILE A 9 10.226 -9.590 -9.994 1.00 0.00 O ATOM 155 CB ILE A 9 9.374 -8.090 -7.260 1.00 0.00 C ATOM 156 CG1 ILE A 9 9.860 -7.005 -6.297 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.084 -9.407 -6.985 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.256 -7.110 -4.914 1.00 0.00 C ATOM 0 H ILE A 9 8.004 -6.329 -8.420 1.00 0.00 H new ATOM 0 HA ILE A 9 10.640 -7.342 -8.839 1.00 0.00 H new ATOM 0 HB ILE A 9 8.305 -8.236 -7.103 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.945 -7.062 -6.216 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.623 -6.027 -6.715 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.914 -9.703 -5.950 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.694 -10.177 -7.651 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.154 -9.286 -7.157 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.645 -6.309 -4.285 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.172 -7.022 -4.983 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.515 -8.074 -4.476 1.00 0.00 H new ATOM 170 N LEU A 10 8.060 -8.984 -10.033 1.00 0.00 N ATOM 171 CA LEU A 10 7.658 -10.072 -10.918 1.00 0.00 C ATOM 172 C LEU A 10 8.270 -9.900 -12.304 1.00 0.00 C ATOM 173 O LEU A 10 8.523 -10.878 -13.008 1.00 0.00 O ATOM 174 CB LEU A 10 6.133 -10.132 -11.025 1.00 0.00 C ATOM 175 CG LEU A 10 5.531 -9.602 -12.327 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.555 -10.677 -13.402 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.110 -9.109 -12.095 1.00 0.00 C ATOM 0 H LEU A 10 7.298 -8.367 -9.751 1.00 0.00 H new ATOM 0 HA LEU A 10 8.023 -11.007 -10.493 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.820 -11.169 -10.899 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.708 -9.568 -10.195 1.00 0.00 H new ATOM 0 HG LEU A 10 6.135 -8.761 -12.669 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.123 -10.282 -14.321 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.585 -10.983 -13.587 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.975 -11.538 -13.069 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.697 -8.735 -13.032 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.495 -9.931 -11.730 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.119 -8.307 -11.357 1.00 0.00 H new ATOM 189 N VAL A 11 8.509 -8.651 -12.690 1.00 0.00 N ATOM 190 CA VAL A 11 9.095 -8.350 -13.990 1.00 0.00 C ATOM 191 C VAL A 11 10.615 -8.275 -13.904 1.00 0.00 C ATOM 192 O VAL A 11 11.250 -9.086 -13.229 1.00 0.00 O ATOM 193 CB VAL A 11 8.558 -7.022 -14.555 1.00 0.00 C ATOM 194 CG1 VAL A 11 7.050 -7.094 -14.748 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.932 -5.865 -13.641 1.00 0.00 C ATOM 0 H VAL A 11 8.305 -7.830 -12.120 1.00 0.00 H new ATOM 0 HA VAL A 11 8.811 -9.162 -14.660 1.00 0.00 H new ATOM 0 HB VAL A 11 9.017 -6.849 -15.529 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.689 -6.147 -15.148 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.810 -7.897 -15.445 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.569 -7.290 -13.789 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.545 -4.934 -14.055 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.503 -6.029 -12.653 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.017 -5.802 -13.559 1.00 0.00 H new