USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 101 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.28 X(o=-0.28,f=-0.0004) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.389 6.906 -7.412 1.00 3.21 N ATOM 100 CA LEU A 6 2.727 7.378 -7.071 1.00 12.24 C ATOM 101 C LEU A 6 3.550 7.637 -8.328 1.00 42.52 C ATOM 102 O LEU A 6 4.385 8.540 -8.361 1.00 1.44 O ATOM 103 CB LEU A 6 3.439 6.356 -6.183 1.00 33.21 C ATOM 104 CG LEU A 6 3.740 6.804 -4.752 1.00 62.33 C ATOM 105 CD1 LEU A 6 4.830 7.864 -4.743 1.00 51.45 C ATOM 106 CD2 LEU A 6 2.479 7.326 -4.080 1.00 50.41 C ATOM 0 HA LEU A 6 2.626 8.316 -6.526 1.00 12.24 H new ATOM 0 HB2 LEU A 6 2.828 5.454 -6.139 1.00 33.21 H new ATOM 0 HB3 LEU A 6 4.379 6.081 -6.662 1.00 33.21 H new ATOM 0 HG LEU A 6 4.096 5.941 -4.189 1.00 62.33 H new ATOM 0 HD11 LEU A 6 5.031 8.171 -3.716 1.00 51.45 H new ATOM 0 HD12 LEU A 6 5.739 7.455 -5.184 1.00 51.45 H new ATOM 0 HD13 LEU A 6 4.503 8.727 -5.322 1.00 51.45 H new ATOM 0 HD21 LEU A 6 2.712 7.640 -3.063 1.00 50.41 H new ATOM 0 HD22 LEU A 6 2.092 8.176 -4.642 1.00 50.41 H new ATOM 0 HD23 LEU A 6 1.728 6.537 -4.053 1.00 50.41 H new ATOM 118 N GLY A 7 3.307 6.840 -9.364 1.00 20.43 N ATOM 119 CA GLY A 7 4.032 7.000 -10.610 1.00 44.33 C ATOM 120 C GLY A 7 3.928 8.407 -11.165 1.00 11.23 C ATOM 121 O GLY A 7 4.897 8.943 -11.704 1.00 33.43 O ATOM 0 H GLY A 7 2.620 6.086 -9.362 1.00 20.43 H new ATOM 0 HA2 GLY A 7 5.081 6.752 -10.450 1.00 44.33 H new ATOM 0 HA3 GLY A 7 3.646 6.293 -11.345 1.00 44.33 H new ATOM 125 N ARG A 8 2.749 9.007 -11.034 1.00 62.02 N ATOM 126 CA ARG A 8 2.521 10.359 -11.529 1.00 41.21 C ATOM 127 C ARG A 8 3.145 11.392 -10.595 1.00 41.35 C ATOM 128 O ARG A 8 3.492 12.496 -11.016 1.00 53.31 O ATOM 129 CB ARG A 8 1.022 10.626 -11.673 1.00 53.22 C ATOM 130 CG ARG A 8 0.304 10.804 -10.345 1.00 62.21 C ATOM 131 CD ARG A 8 0.122 12.274 -10.002 1.00 44.24 C ATOM 132 NE ARG A 8 -1.172 12.784 -10.447 1.00 62.13 N ATOM 133 CZ ARG A 8 -1.489 14.074 -10.459 1.00 71.20 C ATOM 134 NH1 ARG A 8 -0.610 14.980 -10.053 1.00 34.32 N ATOM 135 NH2 ARG A 8 -2.687 14.460 -10.878 1.00 74.23 N ATOM 0 H ARG A 8 1.937 8.578 -10.589 1.00 62.02 H new ATOM 0 HA ARG A 8 2.994 10.446 -12.507 1.00 41.21 H new ATOM 0 HB2 ARG A 8 0.878 11.522 -12.277 1.00 53.22 H new ATOM 0 HB3 ARG A 8 0.565 9.798 -12.215 1.00 53.22 H new ATOM 0 HG2 ARG A 8 -0.670 10.316 -10.389 1.00 62.21 H new ATOM 0 HG3 ARG A 8 0.871 10.313 -9.555 1.00 62.21 H new ATOM 0 HD2 ARG A 8 0.213 12.409 -8.924 1.00 44.24 H new ATOM 0 HD3 ARG A 8 0.919 12.856 -10.465 1.00 44.24 H new ATOM 0 HE ARG A 8 -1.871 12.113 -10.766 1.00 62.13 H new ATOM 0 HH11 ARG A 8 0.312 14.687 -9.730 1.00 34.32 H new ATOM 0 HH12 ARG A 8 -0.856 15.970 -10.063 1.00 34.32 H new ATOM 0 HH21 ARG A 8 -3.366 13.766 -11.191 1.00 74.23 H new ATOM 0 HH22 ARG A 8 -2.929 15.451 -10.887 1.00 74.23 H new ATOM 149 N LYS A 9 3.285 11.027 -9.326 1.00 30.42 N ATOM 150 CA LYS A 9 3.868 11.920 -8.332 1.00 34.15 C ATOM 151 C LYS A 9 5.391 11.888 -8.398 1.00 22.14 C ATOM 152 O LYS A 9 6.058 12.853 -8.024 1.00 1.20 O ATOM 153 CB LYS A 9 3.399 11.529 -6.928 1.00 1.20 C ATOM 154 CG LYS A 9 4.121 12.272 -5.817 1.00 51.11 C ATOM 155 CD LYS A 9 3.299 12.300 -4.539 1.00 61.13 C ATOM 156 CE LYS A 9 3.770 13.397 -3.597 1.00 41.44 C ATOM 157 NZ LYS A 9 4.932 12.961 -2.775 1.00 3.22 N ATOM 0 H LYS A 9 3.002 10.118 -8.961 1.00 30.42 H new ATOM 0 HA LYS A 9 3.534 12.934 -8.551 1.00 34.15 H new ATOM 0 HB2 LYS A 9 2.329 11.719 -6.845 1.00 1.20 H new ATOM 0 HB3 LYS A 9 3.544 10.457 -6.791 1.00 1.20 H new ATOM 0 HG2 LYS A 9 5.081 11.794 -5.623 1.00 51.11 H new ATOM 0 HG3 LYS A 9 4.332 13.292 -6.138 1.00 51.11 H new ATOM 0 HD2 LYS A 9 2.248 12.456 -4.784 1.00 61.13 H new ATOM 0 HD3 LYS A 9 3.370 11.334 -4.039 1.00 61.13 H new ATOM 0 HE2 LYS A 9 4.045 14.279 -4.175 1.00 41.44 H new ATOM 0 HE3 LYS A 9 2.950 13.689 -2.941 1.00 41.44 H new ATOM 0 HZ1 LYS A 9 5.223 13.737 -2.146 1.00 3.22 H new ATOM 0 HZ2 LYS A 9 4.663 12.135 -2.204 1.00 3.22 H new ATOM 0 HZ3 LYS A 9 5.723 12.707 -3.400 1.00 3.22 H new ATOM 171 N ILE A 10 5.935 10.774 -8.876 1.00 32.10 N ATOM 172 CA ILE A 10 7.379 10.619 -8.993 1.00 63.41 C ATOM 173 C ILE A 10 7.834 10.782 -10.439 1.00 63.03 C ATOM 174 O ILE A 10 8.500 11.758 -10.785 1.00 31.42 O ATOM 175 CB ILE A 10 7.842 9.245 -8.473 1.00 72.54 C ATOM 176 CG1 ILE A 10 7.289 8.994 -7.069 1.00 31.31 C ATOM 177 CG2 ILE A 10 9.361 9.162 -8.473 1.00 11.30 C ATOM 178 CD1 ILE A 10 7.581 7.606 -6.544 1.00 21.35 C ATOM 0 H ILE A 10 5.397 9.966 -9.188 1.00 32.10 H new ATOM 0 HA ILE A 10 7.831 11.401 -8.382 1.00 63.41 H new ATOM 0 HB ILE A 10 7.456 8.473 -9.138 1.00 72.54 H new ATOM 0 HG12 ILE A 10 7.712 9.729 -6.384 1.00 31.31 H new ATOM 0 HG13 ILE A 10 6.210 9.151 -7.079 1.00 31.31 H new ATOM 0 HG21 ILE A 10 9.672 8.185 -8.103 1.00 11.30 H new ATOM 0 HG22 ILE A 10 9.733 9.301 -9.488 1.00 11.30 H new ATOM 0 HG23 ILE A 10 9.768 9.941 -7.828 1.00 11.30 H new ATOM 0 HD11 ILE A 10 7.160 7.499 -5.544 1.00 21.35 H new ATOM 0 HD12 ILE A 10 7.135 6.865 -7.207 1.00 21.35 H new ATOM 0 HD13 ILE A 10 8.659 7.452 -6.502 1.00 21.35 H new ATOM 190 N ALA A 11 7.469 9.821 -11.281 1.00 71.40 N ATOM 191 CA ALA A 11 7.836 9.860 -12.691 1.00 60.41 C ATOM 192 C ALA A 11 7.090 8.791 -13.482 1.00 71.34 C ATOM 193 O ALA A 11 7.248 7.595 -13.232 1.00 55.32 O ATOM 194 CB ALA A 11 9.339 9.684 -12.850 1.00 70.12 C ATOM 0 H ALA A 11 6.919 9.005 -11.011 1.00 71.40 H new ATOM 0 HA ALA A 11 7.551 10.834 -13.088 1.00 60.41 H new ATOM 0 HB1 ALA A 11 9.599 9.715 -13.908 1.00 70.12 H new ATOM 0 HB2 ALA A 11 9.857 10.487 -12.325 1.00 70.12 H new ATOM 0 HB3 ALA A 11 9.639 8.724 -12.431 1.00 70.12 H new ATOM 200 N HIS A 12 6.276 9.228 -14.438 1.00 41.51 N ATOM 201 CA HIS A 12 5.505 8.308 -15.266 1.00 50.33 C ATOM 202 C HIS A 12 6.408 7.243 -15.881 1.00 3.31 C ATOM 203 O HIS A 12 7.162 7.517 -16.814 1.00 1.44 O ATOM 204 CB HIS A 12 4.774 9.073 -16.371 1.00 22.25 C ATOM 205 CG HIS A 12 3.663 8.294 -17.004 1.00 61.42 C ATOM 206 ND1 HIS A 12 2.368 8.760 -17.086 1.00 21.03 N ATOM 207 CD2 HIS A 12 3.660 7.073 -17.590 1.00 53.41 C ATOM 208 CE1 HIS A 12 1.616 7.860 -17.693 1.00 33.31 C ATOM 209 NE2 HIS A 12 2.376 6.827 -18.010 1.00 34.24 N ATOM 0 H HIS A 12 6.133 10.214 -14.658 1.00 41.51 H new ATOM 0 HA HIS A 12 4.771 7.814 -14.629 1.00 50.33 H new ATOM 0 HB2 HIS A 12 4.369 9.996 -15.956 1.00 22.25 H new ATOM 0 HB3 HIS A 12 5.492 9.358 -17.141 1.00 22.25 H new ATOM 0 HD2 HIS A 12 4.509 6.416 -17.705 1.00 53.41 H new ATOM 0 HE1 HIS A 12 0.559 7.953 -17.896 1.00 33.31 H new ATOM 0 HE2 HIS A 12 2.060 5.984 -18.489 1.00 34.24 H new ATOM 217 N GLY A 13 6.327 6.027 -15.350 1.00 72.22 N ATOM 218 CA GLY A 13 7.143 4.940 -15.858 1.00 72.45 C ATOM 219 C GLY A 13 8.366 4.682 -15.001 1.00 13.54 C ATOM 220 O GLY A 13 9.353 4.114 -15.468 1.00 34.00 O ATOM 0 H GLY A 13 5.711 5.775 -14.577 1.00 72.22 H new ATOM 0 HA2 GLY A 13 6.542 4.032 -15.910 1.00 72.45 H new ATOM 0 HA3 GLY A 13 7.459 5.172 -16.875 1.00 72.45 H new ATOM 224 N VAL A 14 8.303 5.103 -13.741 1.00 54.53 N ATOM 225 CA VAL A 14 9.414 4.916 -12.816 1.00 14.20 C ATOM 226 C VAL A 14 9.214 3.669 -11.963 1.00 31.32 C ATOM 227 O VAL A 14 9.679 3.600 -10.825 1.00 21.11 O ATOM 228 CB VAL A 14 9.585 6.136 -11.891 1.00 20.43 C ATOM 229 CG1 VAL A 14 8.465 6.188 -10.863 1.00 54.24 C ATOM 230 CG2 VAL A 14 10.944 6.099 -11.208 1.00 41.12 C ATOM 0 H VAL A 14 7.494 5.576 -13.338 1.00 54.53 H new ATOM 0 HA VAL A 14 10.314 4.799 -13.420 1.00 14.20 H new ATOM 0 HB VAL A 14 9.532 7.040 -12.497 1.00 20.43 H new ATOM 0 HG11 VAL A 14 8.603 7.056 -10.219 1.00 54.24 H new ATOM 0 HG12 VAL A 14 7.505 6.264 -11.374 1.00 54.24 H new ATOM 0 HG13 VAL A 14 8.483 5.281 -10.259 1.00 54.24 H new ATOM 0 HG21 VAL A 14 11.048 6.968 -10.558 1.00 41.12 H new ATOM 0 HG22 VAL A 14 11.028 5.189 -10.614 1.00 41.12 H new ATOM 0 HG23 VAL A 14 11.731 6.113 -11.962 1.00 41.12 H new ATOM 240 N LYS A 15 8.519 2.683 -12.520 1.00 21.31 N ATOM 241 CA LYS A 15 8.258 1.435 -11.812 1.00 61.11 C ATOM 242 C LYS A 15 9.549 0.850 -11.247 1.00 74.44 C ATOM 243 O LYS A 15 9.537 0.168 -10.222 1.00 70.12 O ATOM 244 CB LYS A 15 7.593 0.423 -12.748 1.00 44.01 C ATOM 245 CG LYS A 15 8.423 0.096 -13.978 1.00 33.33 C ATOM 246 CD LYS A 15 7.851 -1.090 -14.736 1.00 62.33 C ATOM 247 CE LYS A 15 8.056 -2.391 -13.974 1.00 44.44 C ATOM 248 NZ LYS A 15 7.879 -3.581 -14.851 1.00 62.22 N ATOM 0 H LYS A 15 8.126 2.724 -13.460 1.00 21.31 H new ATOM 0 HA LYS A 15 7.584 1.651 -10.983 1.00 61.11 H new ATOM 0 HB2 LYS A 15 7.398 -0.497 -12.196 1.00 44.01 H new ATOM 0 HB3 LYS A 15 6.627 0.815 -13.066 1.00 44.01 H new ATOM 0 HG2 LYS A 15 8.460 0.965 -14.635 1.00 33.33 H new ATOM 0 HG3 LYS A 15 9.448 -0.122 -13.679 1.00 33.33 H new ATOM 0 HD2 LYS A 15 6.786 -0.933 -14.910 1.00 62.33 H new ATOM 0 HD3 LYS A 15 8.326 -1.161 -15.714 1.00 62.33 H new ATOM 0 HE2 LYS A 15 9.056 -2.405 -13.541 1.00 44.44 H new ATOM 0 HE3 LYS A 15 7.349 -2.442 -13.146 1.00 44.44 H new ATOM 0 HZ1 LYS A 15 8.027 -4.447 -14.295 1.00 62.22 H new ATOM 0 HZ2 LYS A 15 6.916 -3.582 -15.244 1.00 62.22 H new ATOM 0 HZ3 LYS A 15 8.570 -3.546 -15.627 1.00 62.22 H new ATOM 262 N LYS A 16 10.661 1.121 -11.922 1.00 33.02 N ATOM 263 CA LYS A 16 11.961 0.624 -11.487 1.00 14.04 C ATOM 264 C LYS A 16 12.494 1.446 -10.317 1.00 74.13 C ATOM 265 O LYS A 16 11.774 2.261 -9.740 1.00 12.11 O ATOM 266 CB LYS A 16 12.958 0.661 -12.646 1.00 42.05 C ATOM 267 CG LYS A 16 12.402 0.103 -13.945 1.00 40.21 C ATOM 268 CD LYS A 16 13.512 -0.368 -14.870 1.00 34.51 C ATOM 269 CE LYS A 16 13.992 -1.763 -14.498 1.00 74.15 C ATOM 270 NZ LYS A 16 13.181 -2.823 -15.160 1.00 65.12 N ATOM 0 H LYS A 16 10.688 1.683 -12.773 1.00 33.02 H new ATOM 0 HA LYS A 16 11.836 -0.407 -11.157 1.00 14.04 H new ATOM 0 HB2 LYS A 16 13.275 1.691 -12.809 1.00 42.05 H new ATOM 0 HB3 LYS A 16 13.847 0.094 -12.368 1.00 42.05 H new ATOM 0 HG2 LYS A 16 11.731 -0.728 -13.727 1.00 40.21 H new ATOM 0 HG3 LYS A 16 11.809 0.868 -14.447 1.00 40.21 H new ATOM 0 HD2 LYS A 16 13.154 -0.368 -15.900 1.00 34.51 H new ATOM 0 HD3 LYS A 16 14.348 0.330 -14.823 1.00 34.51 H new ATOM 0 HE2 LYS A 16 15.038 -1.875 -14.783 1.00 74.15 H new ATOM 0 HE3 LYS A 16 13.941 -1.889 -13.416 1.00 74.15 H new ATOM 0 HZ1 LYS A 16 13.539 -3.759 -14.881 1.00 65.12 H new ATOM 0 HZ2 LYS A 16 12.187 -2.732 -14.869 1.00 65.12 H new ATOM 0 HZ3 LYS A 16 13.250 -2.719 -16.192 1.00 65.12 H new