USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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 1 N GLY A 1 1.221 0.289 -0.393 1.00 0.00 N ATOM 2 CA GLY A 1 2.062 0.116 -1.563 1.00 0.00 C ATOM 3 C GLY A 1 2.776 -1.221 -1.571 1.00 0.00 C ATOM 4 O GLY A 1 3.965 -1.300 -1.262 1.00 0.00 O ATOM 0 H1 GLY A 1 0.755 1.218 -0.435 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.499 -0.460 -0.370 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.805 0.233 0.466 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.451 0.204 -2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.799 0.918 -1.599 1.00 0.00 H new ATOM 8 N PHE A 2 2.049 -2.276 -1.924 1.00 0.00 N ATOM 9 CA PHE A 2 2.620 -3.617 -1.969 1.00 0.00 C ATOM 10 C PHE A 2 2.540 -4.196 -3.378 1.00 0.00 C ATOM 11 O PHE A 2 3.442 -4.908 -3.821 1.00 0.00 O ATOM 12 CB PHE A 2 1.893 -4.537 -0.985 1.00 0.00 C ATOM 13 CG PHE A 2 2.811 -5.462 -0.240 1.00 0.00 C ATOM 14 CD1 PHE A 2 3.619 -4.985 0.779 1.00 0.00 C ATOM 15 CD2 PHE A 2 2.865 -6.810 -0.558 1.00 0.00 C ATOM 16 CE1 PHE A 2 4.465 -5.835 1.468 1.00 0.00 C ATOM 17 CE2 PHE A 2 3.708 -7.664 0.127 1.00 0.00 C ATOM 18 CZ PHE A 2 4.510 -7.176 1.141 1.00 0.00 C ATOM 0 H PHE A 2 1.064 -2.228 -2.183 1.00 0.00 H new ATOM 0 HA PHE A 2 3.670 -3.547 -1.683 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.344 -3.927 -0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.157 -5.129 -1.529 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.588 -3.937 1.039 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.241 -7.197 -1.350 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.090 -5.451 2.261 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.740 -8.712 -0.130 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.171 -7.842 1.677 1.00 0.00 H new ATOM 28 N ILE A 3 1.453 -3.886 -4.078 1.00 0.00 N ATOM 29 CA ILE A 3 1.255 -4.375 -5.437 1.00 0.00 C ATOM 30 C ILE A 3 2.436 -4.010 -6.330 1.00 0.00 C ATOM 31 O ILE A 3 3.088 -4.883 -6.903 1.00 0.00 O ATOM 32 CB ILE A 3 -0.037 -3.808 -6.056 1.00 0.00 C ATOM 33 CG1 ILE A 3 -1.246 -4.183 -5.197 1.00 0.00 C ATOM 34 CG2 ILE A 3 -0.211 -4.320 -7.478 1.00 0.00 C ATOM 35 CD1 ILE A 3 -2.559 -3.666 -5.743 1.00 0.00 C ATOM 0 H ILE A 3 0.697 -3.299 -3.726 1.00 0.00 H new ATOM 0 HA ILE A 3 1.172 -5.460 -5.374 1.00 0.00 H new ATOM 0 HB ILE A 3 0.039 -2.721 -6.089 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.299 -5.268 -5.113 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.101 -3.792 -4.190 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.128 -3.911 -7.902 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.640 -4.008 -8.084 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.270 -5.408 -7.468 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.372 -3.969 -5.083 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.526 -2.578 -5.801 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.726 -4.078 -6.738 1.00 0.00 H new ATOM 47 N VAL A 4 2.707 -2.713 -6.443 1.00 0.00 N ATOM 48 CA VAL A 4 3.811 -2.232 -7.264 1.00 0.00 C ATOM 49 C VAL A 4 5.119 -2.915 -6.881 1.00 0.00 C ATOM 50 O VAL A 4 6.036 -3.028 -7.695 1.00 0.00 O ATOM 51 CB VAL A 4 3.984 -0.707 -7.135 1.00 0.00 C ATOM 52 CG1 VAL A 4 5.156 -0.229 -7.978 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.703 0.009 -7.534 1.00 0.00 C ATOM 0 H VAL A 4 2.177 -1.977 -5.976 1.00 0.00 H new ATOM 0 HA VAL A 4 3.566 -2.476 -8.298 1.00 0.00 H new ATOM 0 HB VAL A 4 4.197 -0.470 -6.093 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.262 0.851 -7.874 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.070 -0.718 -7.641 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.977 -0.477 -9.024 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.843 1.086 -7.437 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.458 -0.233 -8.568 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.889 -0.311 -6.883 1.00 0.00 H new ATOM 63 N LYS A 5 5.200 -3.369 -5.635 1.00 0.00 N ATOM 64 CA LYS A 5 6.395 -4.043 -5.141 1.00 0.00 C ATOM 65 C LYS A 5 6.539 -5.426 -5.770 1.00 0.00 C ATOM 66 O LYS A 5 7.521 -5.707 -6.457 1.00 0.00 O ATOM 67 CB LYS A 5 6.343 -4.167 -3.617 1.00 0.00 C ATOM 68 CG LYS A 5 7.432 -3.383 -2.905 1.00 0.00 C ATOM 69 CD LYS A 5 6.858 -2.208 -2.132 1.00 0.00 C ATOM 70 CE LYS A 5 6.796 -2.500 -0.640 1.00 0.00 C ATOM 71 NZ LYS A 5 8.035 -2.067 0.062 1.00 0.00 N ATOM 0 H LYS A 5 4.451 -3.282 -4.948 1.00 0.00 H new ATOM 0 HA LYS A 5 7.261 -3.444 -5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.370 -3.822 -3.266 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.426 -5.219 -3.343 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.969 -4.042 -2.222 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.157 -3.021 -3.634 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.470 -1.323 -2.306 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.858 -1.982 -2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.936 -1.991 -0.206 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.645 -3.568 -0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.953 -2.283 1.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.853 -2.572 -0.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.166 -1.043 -0.064 1.00 0.00 H new ATOM 85 N ARG A 6 5.553 -6.285 -5.531 1.00 0.00 N ATOM 86 CA ARG A 6 5.570 -7.638 -6.074 1.00 0.00 C ATOM 87 C ARG A 6 5.509 -7.612 -7.598 1.00 0.00 C ATOM 88 O ARG A 6 6.087 -8.469 -8.267 1.00 0.00 O ATOM 89 CB ARG A 6 4.397 -8.448 -5.519 1.00 0.00 C ATOM 90 CG ARG A 6 3.059 -8.087 -6.142 1.00 0.00 C ATOM 91 CD ARG A 6 2.706 -9.025 -7.287 1.00 0.00 C ATOM 92 NE ARG A 6 2.625 -10.416 -6.849 1.00 0.00 N ATOM 93 CZ ARG A 6 2.039 -11.375 -7.556 1.00 0.00 C ATOM 94 NH1 ARG A 6 1.485 -11.096 -8.728 1.00 0.00 N ATOM 95 NH2 ARG A 6 2.006 -12.618 -7.091 1.00 0.00 N ATOM 0 H ARG A 6 4.733 -6.068 -4.965 1.00 0.00 H new ATOM 0 HA ARG A 6 6.504 -8.112 -5.773 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.590 -9.508 -5.682 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.339 -8.296 -4.441 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.279 -8.130 -5.382 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.092 -7.061 -6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.752 -8.725 -7.720 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.455 -8.935 -8.073 1.00 0.00 H new ATOM 0 HE ARG A 6 3.041 -10.664 -5.951 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.508 -10.142 -9.089 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.036 -11.835 -9.269 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.431 -12.837 -6.190 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.556 -13.354 -7.635 1.00 0.00 H new ATOM 109 N PHE A 7 4.804 -6.625 -8.140 1.00 0.00 N ATOM 110 CA PHE A 7 4.666 -6.489 -9.586 1.00 0.00 C ATOM 111 C PHE A 7 6.007 -6.154 -10.231 1.00 0.00 C ATOM 112 O PHE A 7 6.490 -6.880 -11.101 1.00 0.00 O ATOM 113 CB PHE A 7 3.641 -5.403 -9.921 1.00 0.00 C ATOM 114 CG PHE A 7 2.897 -5.656 -11.201 1.00 0.00 C ATOM 115 CD1 PHE A 7 1.941 -6.656 -11.277 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.154 -4.894 -12.330 1.00 0.00 C ATOM 117 CE1 PHE A 7 1.254 -6.891 -12.453 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.471 -5.125 -13.509 1.00 0.00 C ATOM 119 CZ PHE A 7 1.521 -6.125 -13.571 1.00 0.00 C ATOM 0 H PHE A 7 4.319 -5.908 -7.601 1.00 0.00 H new ATOM 0 HA PHE A 7 4.319 -7.442 -9.984 1.00 0.00 H new ATOM 0 HB2 PHE A 7 2.925 -5.326 -9.103 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.151 -4.442 -9.990 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.730 -7.259 -10.406 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.896 -4.111 -12.288 1.00 0.00 H new ATOM 0 HE1 PHE A 7 0.510 -7.672 -12.498 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.680 -4.524 -14.381 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.988 -6.308 -14.492 1.00 0.00 H new ATOM 129 N LYS A 8 6.606 -5.049 -9.800 1.00 0.00 N ATOM 130 CA LYS A 8 7.892 -4.616 -10.334 1.00 0.00 C ATOM 131 C LYS A 8 8.916 -5.745 -10.267 1.00 0.00 C ATOM 132 O LYS A 8 9.696 -5.943 -11.199 1.00 0.00 O ATOM 133 CB LYS A 8 8.406 -3.401 -9.559 1.00 0.00 C ATOM 134 CG LYS A 8 7.805 -2.085 -10.023 1.00 0.00 C ATOM 135 CD LYS A 8 8.632 -1.455 -11.131 1.00 0.00 C ATOM 136 CE LYS A 8 7.882 -0.319 -11.809 1.00 0.00 C ATOM 137 NZ LYS A 8 8.521 0.079 -13.094 1.00 0.00 N ATOM 0 H LYS A 8 6.221 -4.436 -9.081 1.00 0.00 H new ATOM 0 HA LYS A 8 7.749 -4.339 -11.379 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.188 -3.537 -8.500 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.490 -3.350 -9.657 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.788 -2.253 -10.377 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.739 -1.397 -9.180 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.568 -1.079 -10.719 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.891 -2.214 -11.870 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.852 -0.624 -11.995 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.844 0.541 -11.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.980 0.856 -13.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.496 0.394 -12.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.534 -0.735 -13.742 1.00 0.00 H new ATOM 151 N ILE A 9 8.906 -6.482 -9.162 1.00 0.00 N ATOM 152 CA ILE A 9 9.833 -7.592 -8.977 1.00 0.00 C ATOM 153 C ILE A 9 9.465 -8.770 -9.872 1.00 0.00 C ATOM 154 O ILE A 9 10.335 -9.515 -10.326 1.00 0.00 O ATOM 155 CB ILE A 9 9.860 -8.064 -7.511 1.00 0.00 C ATOM 156 CG1 ILE A 9 10.354 -6.939 -6.599 1.00 0.00 C ATOM 157 CG2 ILE A 9 10.742 -9.295 -7.367 1.00 0.00 C ATOM 158 CD1 ILE A 9 10.055 -7.172 -5.135 1.00 0.00 C ATOM 0 H ILE A 9 8.267 -6.331 -8.382 1.00 0.00 H new ATOM 0 HA ILE A 9 10.823 -7.226 -9.251 1.00 0.00 H new ATOM 0 HB ILE A 9 8.846 -8.330 -7.212 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.430 -6.824 -6.728 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.894 -6.001 -6.911 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.751 -9.616 -6.326 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.350 -10.098 -7.991 1.00 0.00 H new ATOM 0 HG23 ILE A 9 11.758 -9.054 -7.681 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.434 -6.335 -4.549 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.978 -7.257 -4.993 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.538 -8.092 -4.807 1.00 0.00 H new ATOM 170 N LEU A 10 8.171 -8.933 -10.123 1.00 0.00 N ATOM 171 CA LEU A 10 7.686 -10.021 -10.967 1.00 0.00 C ATOM 172 C LEU A 10 8.169 -9.852 -12.404 1.00 0.00 C ATOM 173 O LEU A 10 8.492 -10.829 -13.080 1.00 0.00 O ATOM 174 CB LEU A 10 6.158 -10.076 -10.933 1.00 0.00 C ATOM 175 CG LEU A 10 5.458 -10.114 -12.292 1.00 0.00 C ATOM 176 CD1 LEU A 10 5.657 -11.467 -12.958 1.00 0.00 C ATOM 177 CD2 LEU A 10 3.976 -9.806 -12.138 1.00 0.00 C ATOM 0 H LEU A 10 7.438 -8.326 -9.755 1.00 0.00 H new ATOM 0 HA LEU A 10 8.086 -10.957 -10.577 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.859 -10.958 -10.368 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.795 -9.207 -10.384 1.00 0.00 H new ATOM 0 HG LEU A 10 5.903 -9.350 -12.929 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.152 -11.475 -13.924 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.722 -11.648 -13.104 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.240 -12.249 -12.324 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.494 -9.838 -13.115 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.517 -10.546 -11.483 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.854 -8.813 -11.705 1.00 0.00 H new ATOM 189 N VAL A 11 8.219 -8.606 -12.863 1.00 0.00 N ATOM 190 CA VAL A 11 8.666 -8.308 -14.219 1.00 0.00 C ATOM 191 C VAL A 11 10.184 -8.187 -14.283 1.00 0.00 C ATOM 192 O VAL A 11 10.785 -8.333 -15.347 1.00 0.00 O ATOM 193 CB VAL A 11 8.035 -7.005 -14.745 1.00 0.00 C ATOM 194 CG1 VAL A 11 6.517 -7.100 -14.725 1.00 0.00 C ATOM 195 CG2 VAL A 11 8.514 -5.815 -13.927 1.00 0.00 C ATOM 0 H VAL A 11 7.956 -7.786 -12.316 1.00 0.00 H new ATOM 0 HA VAL A 11 8.344 -9.138 -14.848 1.00 0.00 H new ATOM 0 HB VAL A 11 8.352 -6.859 -15.778 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.089 -6.170 -15.100 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.196 -7.928 -15.357 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.177 -7.270 -13.704 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.059 -4.902 -14.312 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.228 -5.952 -12.884 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.599 -5.737 -13.998 1.00 0.00 H new TER 205 VAL A 11