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 1.822 -2.860 -4.557 1.00 0.00 N ATOM 29 CA ILE A 3 1.586 -3.593 -5.795 1.00 0.00 C ATOM 30 C ILE A 3 2.631 -3.243 -6.849 1.00 0.00 C ATOM 31 O ILE A 3 3.268 -4.126 -7.423 1.00 0.00 O ATOM 32 CB ILE A 3 0.184 -3.301 -6.363 1.00 0.00 C ATOM 33 CG1 ILE A 3 -0.892 -3.667 -5.338 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.031 -4.066 -7.660 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.301 -3.402 -5.819 1.00 0.00 C ATOM 0 HA ILE A 3 1.658 -4.653 -5.553 1.00 0.00 H new ATOM 0 HB ILE A 3 0.109 -2.235 -6.576 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.796 -4.723 -5.084 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.717 -3.102 -4.422 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.026 -3.850 -8.049 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.719 -3.762 -8.390 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.060 -5.136 -7.471 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.010 -3.685 -5.041 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.415 -2.342 -6.046 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.495 -3.988 -6.717 1.00 0.00 H new ATOM 47 N VAL A 4 2.804 -1.949 -7.096 1.00 0.00 N ATOM 48 CA VAL A 4 3.775 -1.482 -8.079 1.00 0.00 C ATOM 49 C VAL A 4 5.141 -2.117 -7.846 1.00 0.00 C ATOM 50 O VAL A 4 5.824 -2.512 -8.792 1.00 0.00 O ATOM 51 CB VAL A 4 3.920 0.051 -8.040 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.849 0.528 -9.146 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.557 0.718 -8.153 1.00 0.00 C ATOM 0 H VAL A 4 2.285 -1.205 -6.629 1.00 0.00 H new ATOM 0 HA VAL A 4 3.402 -1.779 -9.059 1.00 0.00 H new ATOM 0 HB VAL A 4 4.359 0.333 -7.083 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.939 1.613 -9.103 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.832 0.077 -9.015 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.442 0.236 -10.114 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.678 1.801 -8.124 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.088 0.431 -9.094 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.927 0.401 -7.322 1.00 0.00 H new ATOM 63 N LYS A 5 5.536 -2.212 -6.581 1.00 0.00 N ATOM 64 CA LYS A 5 6.821 -2.800 -6.222 1.00 0.00 C ATOM 65 C LYS A 5 6.823 -4.303 -6.484 1.00 0.00 C ATOM 66 O LYS A 5 7.661 -4.811 -7.229 1.00 0.00 O ATOM 67 CB LYS A 5 7.135 -2.528 -4.749 1.00 0.00 C ATOM 68 CG LYS A 5 8.424 -1.754 -4.535 1.00 0.00 C ATOM 69 CD LYS A 5 9.560 -2.668 -4.108 1.00 0.00 C ATOM 70 CE LYS A 5 10.896 -2.193 -4.658 1.00 0.00 C ATOM 71 NZ LYS A 5 11.663 -3.303 -5.287 1.00 0.00 N ATOM 0 H LYS A 5 4.984 -1.889 -5.786 1.00 0.00 H new ATOM 0 HA LYS A 5 7.590 -2.340 -6.842 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.309 -1.971 -4.307 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.199 -3.478 -4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 5 8.697 -1.239 -5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.267 -0.988 -3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 5 9.607 -2.707 -3.020 1.00 0.00 H new ATOM 0 HD3 LYS A 5 9.362 -3.682 -4.455 1.00 0.00 H new ATOM 0 HE2 LYS A 5 10.727 -1.406 -5.393 1.00 0.00 H new ATOM 0 HE3 LYS A 5 11.485 -1.755 -3.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 12.567 -2.938 -5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.847 -4.043 -4.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 11.112 -3.704 -6.072 1.00 0.00 H new ATOM 85 N ARG A 6 5.880 -5.008 -5.869 1.00 0.00 N ATOM 86 CA ARG A 6 5.774 -6.452 -6.036 1.00 0.00 C ATOM 87 C ARG A 6 5.750 -6.828 -7.515 1.00 0.00 C ATOM 88 O ARG A 6 6.559 -7.634 -7.975 1.00 0.00 O ATOM 89 CB ARG A 6 4.513 -6.976 -5.346 1.00 0.00 C ATOM 90 CG ARG A 6 4.794 -7.735 -4.059 1.00 0.00 C ATOM 91 CD ARG A 6 5.646 -6.915 -3.103 1.00 0.00 C ATOM 92 NE ARG A 6 6.975 -7.492 -2.921 1.00 0.00 N ATOM 93 CZ ARG A 6 8.003 -6.824 -2.408 1.00 0.00 C ATOM 94 NH1 ARG A 6 7.854 -5.563 -2.028 1.00 0.00 N ATOM 95 NH2 ARG A 6 9.181 -7.418 -2.275 1.00 0.00 N ATOM 0 H ARG A 6 5.178 -4.602 -5.250 1.00 0.00 H new ATOM 0 HA ARG A 6 6.649 -6.910 -5.576 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.854 -6.136 -5.126 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.978 -7.630 -6.034 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.852 -7.996 -3.576 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.303 -8.670 -4.291 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.741 -5.898 -3.484 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.145 -6.848 -2.137 1.00 0.00 H new ATOM 0 HE ARG A 6 7.122 -8.461 -3.203 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.949 -5.103 -2.129 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.644 -5.052 -1.634 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.299 -8.388 -2.567 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.969 -6.905 -1.881 1.00 0.00 H new ATOM 109 N PHE A 7 4.817 -6.239 -8.255 1.00 0.00 N ATOM 110 CA PHE A 7 4.686 -6.512 -9.681 1.00 0.00 C ATOM 111 C PHE A 7 6.028 -6.351 -10.391 1.00 0.00 C ATOM 112 O PHE A 7 6.510 -7.273 -11.048 1.00 0.00 O ATOM 113 CB PHE A 7 3.649 -5.578 -10.309 1.00 0.00 C ATOM 114 CG PHE A 7 2.930 -6.182 -11.481 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.155 -7.319 -11.324 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.030 -5.612 -12.740 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.492 -7.877 -12.401 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.369 -6.165 -13.820 1.00 0.00 C ATOM 119 CZ PHE A 7 1.600 -7.300 -13.651 1.00 0.00 C ATOM 0 H PHE A 7 4.140 -5.569 -7.890 1.00 0.00 H new ATOM 0 HA PHE A 7 4.353 -7.543 -9.798 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.918 -5.297 -9.550 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.144 -4.662 -10.630 1.00 0.00 H new ATOM 0 HD1 PHE A 7 2.068 -7.775 -10.349 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.631 -4.726 -12.879 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.890 -8.763 -12.265 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.454 -5.710 -14.796 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.084 -7.735 -14.494 1.00 0.00 H new ATOM 129 N LYS A 8 6.625 -5.172 -10.253 1.00 0.00 N ATOM 130 CA LYS A 8 7.911 -4.888 -10.879 1.00 0.00 C ATOM 131 C LYS A 8 8.932 -5.969 -10.541 1.00 0.00 C ATOM 132 O LYS A 8 9.782 -6.312 -11.363 1.00 0.00 O ATOM 133 CB LYS A 8 8.431 -3.521 -10.426 1.00 0.00 C ATOM 134 CG LYS A 8 7.843 -2.358 -11.206 1.00 0.00 C ATOM 135 CD LYS A 8 8.718 -1.983 -12.391 1.00 0.00 C ATOM 136 CE LYS A 8 8.784 -0.476 -12.580 1.00 0.00 C ATOM 137 NZ LYS A 8 8.632 -0.089 -14.010 1.00 0.00 N ATOM 0 H LYS A 8 6.239 -4.398 -9.713 1.00 0.00 H new ATOM 0 HA LYS A 8 7.766 -4.876 -11.959 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.206 -3.389 -9.368 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.516 -3.503 -10.526 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.846 -2.622 -11.558 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.731 -1.496 -10.548 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.723 -2.376 -12.241 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.326 -2.447 -13.296 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.000 -0.001 -11.990 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.736 -0.104 -12.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.683 0.946 -14.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.395 -0.521 -14.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.712 -0.421 -14.364 1.00 0.00 H new ATOM 151 N ILE A 9 8.841 -6.503 -9.327 1.00 0.00 N ATOM 152 CA ILE A 9 9.756 -7.548 -8.883 1.00 0.00 C ATOM 153 C ILE A 9 9.458 -8.872 -9.578 1.00 0.00 C ATOM 154 O ILE A 9 10.345 -9.489 -10.168 1.00 0.00 O ATOM 155 CB ILE A 9 9.678 -7.752 -7.358 1.00 0.00 C ATOM 156 CG1 ILE A 9 10.087 -6.472 -6.628 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.562 -8.916 -6.934 1.00 0.00 C ATOM 158 CD1 ILE A 9 9.433 -6.313 -5.274 1.00 0.00 C ATOM 0 H ILE A 9 8.144 -6.230 -8.634 1.00 0.00 H new ATOM 0 HA ILE A 9 10.762 -7.221 -9.147 1.00 0.00 H new ATOM 0 HB ILE A 9 8.648 -7.986 -7.090 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.170 -6.465 -6.502 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.833 -5.613 -7.248 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.497 -9.048 -5.854 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.228 -9.826 -7.432 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.595 -8.708 -7.212 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.769 -5.384 -4.814 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.350 -6.287 -5.394 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.708 -7.153 -4.636 1.00 0.00 H new ATOM 170 N LEU A 10 8.203 -9.302 -9.506 1.00 0.00 N ATOM 171 CA LEU A 10 7.786 -10.553 -10.131 1.00 0.00 C ATOM 172 C LEU A 10 8.203 -10.595 -11.598 1.00 0.00 C ATOM 173 O LEU A 10 8.787 -11.575 -12.060 1.00 0.00 O ATOM 174 CB LEU A 10 6.270 -10.724 -10.014 1.00 0.00 C ATOM 175 CG LEU A 10 5.765 -11.375 -8.727 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.936 -10.430 -7.548 1.00 0.00 C ATOM 177 CD2 LEU A 10 4.308 -11.789 -8.874 1.00 0.00 C ATOM 0 H LEU A 10 7.457 -8.803 -9.021 1.00 0.00 H new ATOM 0 HA LEU A 10 8.279 -11.373 -9.609 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.806 -9.742 -10.107 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.926 -11.321 -10.859 1.00 0.00 H new ATOM 0 HG LEU A 10 6.359 -12.270 -8.538 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.571 -10.911 -6.640 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.991 -10.184 -7.429 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.369 -9.517 -7.728 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.966 -12.251 -7.948 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.700 -10.910 -9.088 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.213 -12.503 -9.692 1.00 0.00 H new ATOM 189 N VAL A 11 7.901 -9.523 -12.324 1.00 0.00 N ATOM 190 CA VAL A 11 8.247 -9.436 -13.738 1.00 0.00 C ATOM 191 C VAL A 11 9.737 -9.175 -13.924 1.00 0.00 C ATOM 192 O VAL A 11 10.534 -9.387 -13.009 1.00 0.00 O ATOM 193 CB VAL A 11 7.450 -8.322 -14.443 1.00 0.00 C ATOM 194 CG1 VAL A 11 7.619 -6.999 -13.711 1.00 0.00 C ATOM 195 CG2 VAL A 11 7.882 -8.196 -15.896 1.00 0.00 C ATOM 0 H VAL A 11 7.418 -8.703 -11.957 1.00 0.00 H new ATOM 0 HA VAL A 11 7.991 -10.396 -14.186 1.00 0.00 H new ATOM 0 HB VAL A 11 6.393 -8.588 -14.424 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.049 -6.224 -14.224 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.256 -7.100 -12.688 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.674 -6.724 -13.696 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.309 -7.404 -16.379 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.944 -7.954 -15.940 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.703 -9.139 -16.412 1.00 0.00 H new