USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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+ -161:sc= -0.0978 (180deg=-0.436) USER MOD Single : A 12 HIS : no HD1:sc= -0.529 K(o=-0.53,f=-1) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0722) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.728 6.565 -7.231 1.00 11.11 N ATOM 100 CA LEU A 6 3.053 7.127 -6.992 1.00 13.12 C ATOM 101 C LEU A 6 3.778 7.391 -8.307 1.00 53.45 C ATOM 102 O LEU A 6 4.534 8.354 -8.429 1.00 10.22 O ATOM 103 CB LEU A 6 3.881 6.180 -6.121 1.00 74.15 C ATOM 104 CG LEU A 6 4.237 6.690 -4.725 1.00 14.42 C ATOM 105 CD1 LEU A 6 5.253 7.818 -4.812 1.00 11.33 C ATOM 106 CD2 LEU A 6 2.986 7.152 -3.991 1.00 0.21 C ATOM 0 HA LEU A 6 2.929 8.076 -6.470 1.00 13.12 H new ATOM 0 HB2 LEU A 6 3.333 5.244 -6.015 1.00 74.15 H new ATOM 0 HB3 LEU A 6 4.807 5.949 -6.649 1.00 74.15 H new ATOM 0 HG LEU A 6 4.683 5.870 -4.162 1.00 14.42 H new ATOM 0 HD11 LEU A 6 5.494 8.168 -3.808 1.00 11.33 H new ATOM 0 HD12 LEU A 6 6.159 7.455 -5.297 1.00 11.33 H new ATOM 0 HD13 LEU A 6 4.835 8.640 -5.393 1.00 11.33 H new ATOM 0 HD21 LEU A 6 3.258 7.512 -2.999 1.00 0.21 H new ATOM 0 HD22 LEU A 6 2.512 7.958 -4.552 1.00 0.21 H new ATOM 0 HD23 LEU A 6 2.291 6.318 -3.896 1.00 0.21 H new ATOM 118 N GLY A 7 3.540 6.530 -9.292 1.00 55.22 N ATOM 119 CA GLY A 7 4.176 6.689 -10.587 1.00 14.22 C ATOM 120 C GLY A 7 3.975 8.076 -11.165 1.00 74.21 C ATOM 121 O GLY A 7 4.880 8.635 -11.784 1.00 23.20 O ATOM 0 H GLY A 7 2.918 5.725 -9.216 1.00 55.22 H new ATOM 0 HA2 GLY A 7 5.243 6.490 -10.491 1.00 14.22 H new ATOM 0 HA3 GLY A 7 3.775 5.949 -11.279 1.00 14.22 H new ATOM 125 N ARG A 8 2.784 8.632 -10.965 1.00 62.12 N ATOM 126 CA ARG A 8 2.466 9.961 -11.474 1.00 64.41 C ATOM 127 C ARG A 8 3.096 11.042 -10.601 1.00 44.13 C ATOM 128 O ARG A 8 3.368 12.150 -11.065 1.00 73.11 O ATOM 129 CB ARG A 8 0.951 10.158 -11.534 1.00 74.24 C ATOM 130 CG ARG A 8 0.277 10.121 -10.172 1.00 71.14 C ATOM 131 CD ARG A 8 -1.237 10.068 -10.301 1.00 74.42 C ATOM 132 NE ARG A 8 -1.774 11.263 -10.947 1.00 32.43 N ATOM 133 CZ ARG A 8 -3.073 11.501 -11.088 1.00 14.15 C ATOM 134 NH1 ARG A 8 -3.964 10.632 -10.630 1.00 63.42 N ATOM 135 NH2 ARG A 8 -3.484 12.612 -11.686 1.00 72.55 N ATOM 0 H ARG A 8 2.024 8.183 -10.454 1.00 62.12 H new ATOM 0 HA ARG A 8 2.877 10.045 -12.480 1.00 64.41 H new ATOM 0 HB2 ARG A 8 0.736 11.115 -12.010 1.00 74.24 H new ATOM 0 HB3 ARG A 8 0.517 9.383 -12.166 1.00 74.24 H new ATOM 0 HG2 ARG A 8 0.626 9.251 -9.615 1.00 71.14 H new ATOM 0 HG3 ARG A 8 0.564 11.003 -9.599 1.00 71.14 H new ATOM 0 HD2 ARG A 8 -1.521 9.187 -10.876 1.00 74.42 H new ATOM 0 HD3 ARG A 8 -1.681 9.960 -9.312 1.00 74.42 H new ATOM 0 HE ARG A 8 -1.115 11.952 -11.310 1.00 32.43 H new ATOM 0 HH11 ARG A 8 -3.652 9.778 -10.168 1.00 63.42 H new ATOM 0 HH12 ARG A 8 -4.961 10.818 -10.740 1.00 63.42 H new ATOM 0 HH21 ARG A 8 -2.802 13.284 -12.038 1.00 72.55 H new ATOM 0 HH22 ARG A 8 -4.482 12.794 -11.794 1.00 72.55 H new ATOM 149 N LYS A 9 3.326 10.713 -9.335 1.00 3.44 N ATOM 150 CA LYS A 9 3.925 11.655 -8.396 1.00 31.12 C ATOM 151 C LYS A 9 5.440 11.703 -8.565 1.00 20.22 C ATOM 152 O LYS A 9 6.084 12.685 -8.195 1.00 62.01 O ATOM 153 CB LYS A 9 3.573 11.266 -6.958 1.00 5.10 C ATOM 154 CG LYS A 9 4.322 12.071 -5.910 1.00 10.31 C ATOM 155 CD LYS A 9 4.056 13.560 -6.056 1.00 12.23 C ATOM 156 CE LYS A 9 4.669 14.351 -4.910 1.00 70.20 C ATOM 157 NZ LYS A 9 4.099 13.952 -3.593 1.00 63.33 N ATOM 0 H LYS A 9 3.107 9.801 -8.935 1.00 3.44 H new ATOM 0 HA LYS A 9 3.523 12.646 -8.607 1.00 31.12 H new ATOM 0 HB2 LYS A 9 2.501 11.397 -6.807 1.00 5.10 H new ATOM 0 HB3 LYS A 9 3.789 10.207 -6.814 1.00 5.10 H new ATOM 0 HG2 LYS A 9 4.022 11.743 -4.915 1.00 10.31 H new ATOM 0 HG3 LYS A 9 5.392 11.881 -6.000 1.00 10.31 H new ATOM 0 HD2 LYS A 9 4.465 13.913 -7.003 1.00 12.23 H new ATOM 0 HD3 LYS A 9 2.981 13.737 -6.088 1.00 12.23 H new ATOM 0 HE2 LYS A 9 5.748 14.198 -4.900 1.00 70.20 H new ATOM 0 HE3 LYS A 9 4.499 15.415 -5.072 1.00 70.20 H new ATOM 0 HZ1 LYS A 9 4.283 14.700 -2.894 1.00 63.33 H new ATOM 0 HZ2 LYS A 9 3.073 13.811 -3.687 1.00 63.33 H new ATOM 0 HZ3 LYS A 9 4.542 13.066 -3.277 1.00 63.33 H new ATOM 171 N ILE A 10 6.002 10.638 -9.126 1.00 61.32 N ATOM 172 CA ILE A 10 7.441 10.561 -9.346 1.00 70.42 C ATOM 173 C ILE A 10 7.778 10.681 -10.828 1.00 53.45 C ATOM 174 O ILE A 10 8.341 11.683 -11.268 1.00 3.33 O ATOM 175 CB ILE A 10 8.023 9.242 -8.805 1.00 24.32 C ATOM 176 CG1 ILE A 10 7.590 9.025 -7.353 1.00 52.05 C ATOM 177 CG2 ILE A 10 9.541 9.248 -8.915 1.00 12.14 C ATOM 178 CD1 ILE A 10 7.996 7.679 -6.796 1.00 71.21 C ATOM 0 H ILE A 10 5.483 9.817 -9.436 1.00 61.32 H new ATOM 0 HA ILE A 10 7.888 11.395 -8.805 1.00 70.42 H new ATOM 0 HB ILE A 10 7.638 8.419 -9.406 1.00 24.32 H new ATOM 0 HG12 ILE A 10 8.021 9.811 -6.733 1.00 52.05 H new ATOM 0 HG13 ILE A 10 6.507 9.125 -7.287 1.00 52.05 H new ATOM 0 HG21 ILE A 10 9.938 8.309 -8.529 1.00 12.14 H new ATOM 0 HG22 ILE A 10 9.830 9.361 -9.960 1.00 12.14 H new ATOM 0 HG23 ILE A 10 9.945 10.078 -8.335 1.00 12.14 H new ATOM 0 HD11 ILE A 10 7.656 7.595 -5.764 1.00 71.21 H new ATOM 0 HD12 ILE A 10 7.543 6.887 -7.393 1.00 71.21 H new ATOM 0 HD13 ILE A 10 9.081 7.584 -6.830 1.00 71.21 H new ATOM 190 N ALA A 11 7.427 9.654 -11.595 1.00 53.10 N ATOM 191 CA ALA A 11 7.688 9.647 -13.029 1.00 61.40 C ATOM 192 C ALA A 11 6.898 8.544 -13.725 1.00 71.33 C ATOM 193 O ALA A 11 7.049 7.363 -13.409 1.00 43.21 O ATOM 194 CB ALA A 11 9.177 9.479 -13.293 1.00 61.12 C ATOM 0 H ALA A 11 6.961 8.816 -11.247 1.00 53.10 H new ATOM 0 HA ALA A 11 7.363 10.604 -13.437 1.00 61.40 H new ATOM 0 HB1 ALA A 11 9.358 9.475 -14.368 1.00 61.12 H new ATOM 0 HB2 ALA A 11 9.723 10.304 -12.836 1.00 61.12 H new ATOM 0 HB3 ALA A 11 9.518 8.537 -12.865 1.00 61.12 H new ATOM 200 N HIS A 12 6.054 8.936 -14.674 1.00 75.22 N ATOM 201 CA HIS A 12 5.239 7.980 -15.415 1.00 71.44 C ATOM 202 C HIS A 12 6.103 6.863 -15.994 1.00 10.02 C ATOM 203 O HIS A 12 6.946 7.101 -16.857 1.00 44.21 O ATOM 204 CB HIS A 12 4.480 8.687 -16.539 1.00 31.24 C ATOM 205 CG HIS A 12 5.367 9.453 -17.471 1.00 31.11 C ATOM 206 ND1 HIS A 12 5.818 10.728 -17.203 1.00 11.20 N ATOM 207 CD2 HIS A 12 5.888 9.116 -18.674 1.00 1.21 C ATOM 208 CE1 HIS A 12 6.577 11.143 -18.202 1.00 15.45 C ATOM 209 NE2 HIS A 12 6.636 10.184 -19.107 1.00 33.40 N ATOM 0 H HIS A 12 5.917 9.909 -14.948 1.00 75.22 H new ATOM 0 HA HIS A 12 4.521 7.539 -14.723 1.00 71.44 H new ATOM 0 HB2 HIS A 12 3.920 7.946 -17.110 1.00 31.24 H new ATOM 0 HB3 HIS A 12 3.751 9.369 -16.101 1.00 31.24 H new ATOM 0 HD2 HIS A 12 5.743 8.182 -19.196 1.00 1.21 H new ATOM 0 HE1 HIS A 12 7.066 12.104 -18.267 1.00 15.45 H new ATOM 0 HE2 HIS A 12 7.153 10.229 -19.985 1.00 33.40 H new ATOM 217 N GLY A 13 5.887 5.643 -15.511 1.00 10.23 N ATOM 218 CA GLY A 13 6.654 4.509 -15.991 1.00 22.34 C ATOM 219 C GLY A 13 7.995 4.380 -15.296 1.00 45.42 C ATOM 220 O GLY A 13 8.958 3.877 -15.876 1.00 75.31 O ATOM 0 H GLY A 13 5.195 5.420 -14.796 1.00 10.23 H new ATOM 0 HA2 GLY A 13 6.080 3.595 -15.838 1.00 22.34 H new ATOM 0 HA3 GLY A 13 6.813 4.610 -17.065 1.00 22.34 H new ATOM 224 N VAL A 14 8.061 4.839 -14.050 1.00 63.11 N ATOM 225 CA VAL A 14 9.295 4.774 -13.276 1.00 30.43 C ATOM 226 C VAL A 14 9.321 3.536 -12.386 1.00 75.11 C ATOM 227 O VAL A 14 9.932 3.538 -11.317 1.00 55.12 O ATOM 228 CB VAL A 14 9.474 6.027 -12.398 1.00 72.23 C ATOM 229 CG1 VAL A 14 8.494 6.008 -11.235 1.00 5.34 C ATOM 230 CG2 VAL A 14 10.907 6.126 -11.898 1.00 40.42 C ATOM 0 H VAL A 14 7.274 5.260 -13.555 1.00 63.11 H new ATOM 0 HA VAL A 14 10.115 4.721 -13.992 1.00 30.43 H new ATOM 0 HB VAL A 14 9.264 6.908 -13.004 1.00 72.23 H new ATOM 0 HG11 VAL A 14 8.635 6.901 -10.626 1.00 5.34 H new ATOM 0 HG12 VAL A 14 7.474 5.988 -11.619 1.00 5.34 H new ATOM 0 HG13 VAL A 14 8.670 5.121 -10.626 1.00 5.34 H new ATOM 0 HG21 VAL A 14 11.016 7.017 -11.279 1.00 40.42 H new ATOM 0 HG22 VAL A 14 11.148 5.242 -11.307 1.00 40.42 H new ATOM 0 HG23 VAL A 14 11.586 6.190 -12.749 1.00 40.42 H new ATOM 240 N LYS A 15 8.653 2.478 -12.834 1.00 41.03 N ATOM 241 CA LYS A 15 8.600 1.231 -12.081 1.00 34.12 C ATOM 242 C LYS A 15 10.000 0.775 -11.683 1.00 71.02 C ATOM 243 O LYS A 15 10.182 0.117 -10.658 1.00 45.35 O ATOM 244 CB LYS A 15 7.912 0.141 -12.907 1.00 3.23 C ATOM 245 CG LYS A 15 8.551 -0.086 -14.266 1.00 11.31 C ATOM 246 CD LYS A 15 8.037 -1.358 -14.918 1.00 60.31 C ATOM 247 CE LYS A 15 8.665 -2.596 -14.297 1.00 23.15 C ATOM 248 NZ LYS A 15 7.821 -3.806 -14.495 1.00 74.34 N ATOM 0 H LYS A 15 8.140 2.460 -13.716 1.00 41.03 H new ATOM 0 HA LYS A 15 8.024 1.409 -11.173 1.00 34.12 H new ATOM 0 HB2 LYS A 15 7.929 -0.793 -12.346 1.00 3.23 H new ATOM 0 HB3 LYS A 15 6.865 0.410 -13.047 1.00 3.23 H new ATOM 0 HG2 LYS A 15 8.343 0.766 -14.914 1.00 11.31 H new ATOM 0 HG3 LYS A 15 9.634 -0.145 -14.155 1.00 11.31 H new ATOM 0 HD2 LYS A 15 6.953 -1.408 -14.815 1.00 60.31 H new ATOM 0 HD3 LYS A 15 8.255 -1.335 -15.986 1.00 60.31 H new ATOM 0 HE2 LYS A 15 9.648 -2.763 -14.737 1.00 23.15 H new ATOM 0 HE3 LYS A 15 8.817 -2.430 -13.230 1.00 23.15 H new ATOM 0 HZ1 LYS A 15 8.284 -4.628 -14.057 1.00 74.34 H new ATOM 0 HZ2 LYS A 15 6.891 -3.657 -14.054 1.00 74.34 H new ATOM 0 HZ3 LYS A 15 7.697 -3.980 -15.513 1.00 74.34 H new ATOM 262 N LYS A 16 10.987 1.130 -12.499 1.00 74.53 N ATOM 263 CA LYS A 16 12.371 0.760 -12.232 1.00 64.30 C ATOM 264 C LYS A 16 12.967 1.637 -11.136 1.00 0.13 C ATOM 265 O LYS A 16 12.253 2.389 -10.472 1.00 75.12 O ATOM 266 CB LYS A 16 13.208 0.880 -13.508 1.00 4.44 C ATOM 267 CG LYS A 16 12.534 0.293 -14.735 1.00 50.44 C ATOM 268 CD LYS A 16 13.497 -0.554 -15.549 1.00 64.31 C ATOM 269 CE LYS A 16 14.637 0.282 -16.111 1.00 24.52 C ATOM 270 NZ LYS A 16 14.167 1.227 -17.161 1.00 20.03 N ATOM 0 H LYS A 16 10.853 1.674 -13.351 1.00 74.53 H new ATOM 0 HA LYS A 16 12.385 -0.275 -11.892 1.00 64.30 H new ATOM 0 HB2 LYS A 16 13.426 1.932 -13.692 1.00 4.44 H new ATOM 0 HB3 LYS A 16 14.164 0.379 -13.354 1.00 4.44 H new ATOM 0 HG2 LYS A 16 11.683 -0.315 -14.428 1.00 50.44 H new ATOM 0 HG3 LYS A 16 12.142 1.098 -15.356 1.00 50.44 H new ATOM 0 HD2 LYS A 16 13.902 -1.349 -14.923 1.00 64.31 H new ATOM 0 HD3 LYS A 16 12.959 -1.034 -16.367 1.00 64.31 H new ATOM 0 HE2 LYS A 16 15.109 0.842 -15.304 1.00 24.52 H new ATOM 0 HE3 LYS A 16 15.398 -0.377 -16.530 1.00 24.52 H new ATOM 0 HZ1 LYS A 16 14.987 1.667 -17.624 1.00 20.03 H new ATOM 0 HZ2 LYS A 16 13.606 0.710 -17.868 1.00 20.03 H new ATOM 0 HZ3 LYS A 16 13.578 1.965 -16.725 1.00 20.03 H new