USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 133:sc= -0.135 (180deg=-0.605) USER MOD Single : A 11 HIS : no HD1:sc= -0.139 X(o=-0.14,f=-0.011) USER MOD Single : A 14 LYS NZ :NH3+ 175:sc=-0.000923 (180deg=-0.0491) USER MOD Single : A 15 HIS : no HD1:sc= -0.0115 X(o=-0.012,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= -0.0092 (180deg=-0.187) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 7 8.195 -2.203 1.442 1.00 0.00 N ATOM 93 CA LYS A 7 7.509 -1.550 2.541 1.00 0.00 C ATOM 94 C LYS A 7 6.660 -0.384 2.035 1.00 0.00 C ATOM 95 O LYS A 7 5.580 -0.109 2.562 1.00 0.00 O ATOM 96 CB LYS A 7 8.540 -1.070 3.562 1.00 0.00 C ATOM 97 CG LYS A 7 7.931 -0.511 4.834 1.00 0.00 C ATOM 98 CD LYS A 7 7.161 -1.565 5.621 1.00 0.00 C ATOM 99 CE LYS A 7 8.002 -2.808 5.848 1.00 0.00 C ATOM 100 NZ LYS A 7 9.192 -2.551 6.706 1.00 0.00 N ATOM 0 HA LYS A 7 6.836 -2.262 3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.196 -1.901 3.820 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.163 -0.303 3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.721 -0.098 5.461 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.262 0.312 4.582 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.853 -1.152 6.581 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.252 -1.832 5.082 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.386 -3.579 6.311 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.331 -3.199 4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.729 -3.433 6.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.798 -1.836 6.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.881 -2.204 7.636 1.00 0.00 H new ATOM 114 N LYS A 8 7.142 0.293 1.000 1.00 0.00 N ATOM 115 CA LYS A 8 6.410 1.398 0.403 1.00 0.00 C ATOM 116 C LYS A 8 5.548 0.930 -0.768 1.00 0.00 C ATOM 117 O LYS A 8 4.939 1.741 -1.460 1.00 0.00 O ATOM 118 CB LYS A 8 7.373 2.492 -0.069 1.00 0.00 C ATOM 119 CG LYS A 8 8.049 3.255 1.060 1.00 0.00 C ATOM 120 CD LYS A 8 9.235 2.509 1.649 1.00 0.00 C ATOM 121 CE LYS A 8 10.442 2.554 0.725 1.00 0.00 C ATOM 122 NZ LYS A 8 10.886 3.947 0.443 1.00 0.00 N ATOM 0 H LYS A 8 8.039 0.094 0.557 1.00 0.00 H new ATOM 0 HA LYS A 8 5.753 1.806 1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.140 2.039 -0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.826 3.198 -0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.383 4.224 0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.321 3.450 1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.498 2.946 2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.957 1.472 1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.263 1.998 1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.197 2.056 -0.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.917 4.013 0.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.630 4.202 -0.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.421 4.600 1.105 1.00 0.00 H new ATOM 136 N ALA A 9 5.486 -0.378 -0.980 1.00 0.00 N ATOM 137 CA ALA A 9 4.732 -0.922 -2.105 1.00 0.00 C ATOM 138 C ALA A 9 3.234 -0.802 -1.867 1.00 0.00 C ATOM 139 O ALA A 9 2.458 -0.623 -2.804 1.00 0.00 O ATOM 140 CB ALA A 9 5.106 -2.374 -2.358 1.00 0.00 C ATOM 0 H ALA A 9 5.943 -1.077 -0.395 1.00 0.00 H new ATOM 0 HA ALA A 9 4.990 -0.338 -2.988 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.531 -2.756 -3.201 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.170 -2.441 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.886 -2.966 -1.470 1.00 0.00 H new ATOM 146 N ALA A 10 2.830 -0.879 -0.604 1.00 0.00 N ATOM 147 CA ALA A 10 1.420 -0.815 -0.246 1.00 0.00 C ATOM 148 C ALA A 10 0.992 0.613 0.089 1.00 0.00 C ATOM 149 O ALA A 10 -0.028 0.834 0.745 1.00 0.00 O ATOM 150 CB ALA A 10 1.136 -1.744 0.926 1.00 0.00 C ATOM 0 H ALA A 10 3.461 -0.986 0.190 1.00 0.00 H new ATOM 0 HA ALA A 10 0.838 -1.140 -1.108 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.079 -1.689 1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.389 -2.767 0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.737 -1.442 1.784 1.00 0.00 H new ATOM 156 N HIS A 11 1.776 1.579 -0.372 1.00 0.00 N ATOM 157 CA HIS A 11 1.493 2.987 -0.111 1.00 0.00 C ATOM 158 C HIS A 11 0.332 3.468 -0.974 1.00 0.00 C ATOM 159 O HIS A 11 -0.549 4.188 -0.508 1.00 0.00 O ATOM 160 CB HIS A 11 2.724 3.837 -0.395 1.00 0.00 C ATOM 161 CG HIS A 11 2.823 5.014 0.515 1.00 0.00 C ATOM 162 ND1 HIS A 11 3.996 5.689 0.737 1.00 0.00 N ATOM 163 CD2 HIS A 11 1.890 5.614 1.294 1.00 0.00 C ATOM 164 CE1 HIS A 11 3.785 6.647 1.617 1.00 0.00 C ATOM 165 NE2 HIS A 11 2.515 6.625 1.968 1.00 0.00 N ATOM 0 H HIS A 11 2.614 1.414 -0.929 1.00 0.00 H new ATOM 0 HA HIS A 11 1.221 3.089 0.940 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.619 3.223 -0.290 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.694 4.182 -1.429 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.847 5.343 1.368 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.529 7.336 1.989 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.072 7.258 2.633 1.00 0.00 H new ATOM 174 N VAL A 12 0.339 3.048 -2.232 1.00 0.00 N ATOM 175 CA VAL A 12 -0.655 3.496 -3.201 1.00 0.00 C ATOM 176 C VAL A 12 -2.022 2.885 -2.910 1.00 0.00 C ATOM 177 O VAL A 12 -3.046 3.565 -2.994 1.00 0.00 O ATOM 178 CB VAL A 12 -0.226 3.148 -4.644 1.00 0.00 C ATOM 179 CG1 VAL A 12 -1.235 3.673 -5.654 1.00 0.00 C ATOM 180 CG2 VAL A 12 1.163 3.695 -4.938 1.00 0.00 C ATOM 0 H VAL A 12 1.026 2.394 -2.608 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.728 4.580 -3.109 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.193 2.062 -4.734 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.909 3.415 -6.662 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.210 3.224 -5.461 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.310 4.757 -5.564 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.446 3.439 -5.959 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.159 4.779 -4.823 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.880 3.259 -4.242 1.00 0.00 H new ATOM 190 N GLY A 13 -2.027 1.605 -2.552 1.00 0.00 N ATOM 191 CA GLY A 13 -3.266 0.910 -2.253 1.00 0.00 C ATOM 192 C GLY A 13 -4.071 1.583 -1.158 1.00 0.00 C ATOM 193 O GLY A 13 -5.278 1.782 -1.303 1.00 0.00 O ATOM 0 H GLY A 13 -1.188 1.032 -2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.871 0.851 -3.158 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.040 -0.113 -1.954 1.00 0.00 H new ATOM 197 N LYS A 14 -3.405 1.950 -0.069 1.00 0.00 N ATOM 198 CA LYS A 14 -4.076 2.597 1.046 1.00 0.00 C ATOM 199 C LYS A 14 -4.420 4.049 0.719 1.00 0.00 C ATOM 200 O LYS A 14 -5.298 4.639 1.349 1.00 0.00 O ATOM 201 CB LYS A 14 -3.214 2.493 2.310 1.00 0.00 C ATOM 202 CG LYS A 14 -1.895 3.271 2.280 1.00 0.00 C ATOM 203 CD LYS A 14 -2.085 4.754 2.590 1.00 0.00 C ATOM 204 CE LYS A 14 -2.755 4.974 3.941 1.00 0.00 C ATOM 205 NZ LYS A 14 -1.953 4.421 5.064 1.00 0.00 N ATOM 0 H LYS A 14 -2.403 1.810 0.063 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.018 2.081 1.231 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.802 2.843 3.158 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.990 1.441 2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.204 2.837 3.003 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.436 3.164 1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.116 5.253 2.580 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.688 5.214 1.807 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.909 6.042 4.098 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.740 4.507 3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.405 4.668 5.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.899 3.386 4.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.994 4.822 5.036 1.00 0.00 H new ATOM 219 N HIS A 15 -3.726 4.619 -0.264 1.00 0.00 N ATOM 220 CA HIS A 15 -3.991 5.990 -0.688 1.00 0.00 C ATOM 221 C HIS A 15 -5.358 6.071 -1.347 1.00 0.00 C ATOM 222 O HIS A 15 -6.011 7.113 -1.329 1.00 0.00 O ATOM 223 CB HIS A 15 -2.920 6.476 -1.664 1.00 0.00 C ATOM 224 CG HIS A 15 -3.015 7.938 -1.984 1.00 0.00 C ATOM 225 ND1 HIS A 15 -2.710 8.460 -3.222 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.380 8.991 -1.218 1.00 0.00 C ATOM 227 CE1 HIS A 15 -2.884 9.767 -3.202 1.00 0.00 C ATOM 228 NE2 HIS A 15 -3.289 10.116 -2.000 1.00 0.00 N ATOM 0 H HIS A 15 -2.979 4.154 -0.780 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.972 6.631 0.194 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.936 6.268 -1.243 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.998 5.905 -2.589 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.686 8.954 -0.183 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.721 10.438 -4.033 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.501 11.067 -1.698 1.00 0.00 H new ATOM 237 N VAL A 16 -5.775 4.964 -1.946 1.00 0.00 N ATOM 238 CA VAL A 16 -7.102 4.869 -2.519 1.00 0.00 C ATOM 239 C VAL A 16 -8.139 4.982 -1.426 1.00 0.00 C ATOM 240 O VAL A 16 -9.018 5.842 -1.486 1.00 0.00 O ATOM 241 CB VAL A 16 -7.303 3.549 -3.294 1.00 0.00 C ATOM 242 CG1 VAL A 16 -8.677 3.508 -3.949 1.00 0.00 C ATOM 243 CG2 VAL A 16 -6.210 3.366 -4.336 1.00 0.00 C ATOM 0 H VAL A 16 -5.210 4.121 -2.046 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.216 5.690 -3.227 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.241 2.727 -2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.795 2.568 -4.489 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.448 3.585 -3.182 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -8.773 4.341 -4.645 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.370 2.430 -4.871 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.237 4.196 -5.042 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.238 3.341 -3.843 1.00 0.00 H new ATOM 253 N GLY A 17 -8.010 4.133 -0.412 1.00 0.00 N ATOM 254 CA GLY A 17 -8.964 4.119 0.682 1.00 0.00 C ATOM 255 C GLY A 17 -10.311 3.562 0.271 1.00 0.00 C ATOM 256 O GLY A 17 -10.925 2.792 1.012 1.00 0.00 O ATOM 0 H GLY A 17 -7.257 3.450 -0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.563 3.523 1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.094 5.133 1.059 1.00 0.00 H new ATOM 260 N LYS A 18 -10.754 3.931 -0.925 1.00 0.00 N ATOM 261 CA LYS A 18 -12.062 3.531 -1.425 1.00 0.00 C ATOM 262 C LYS A 18 -12.122 2.021 -1.627 1.00 0.00 C ATOM 263 O LYS A 18 -13.134 1.380 -1.342 1.00 0.00 O ATOM 264 CB LYS A 18 -12.361 4.246 -2.748 1.00 0.00 C ATOM 265 CG LYS A 18 -12.167 5.754 -2.698 1.00 0.00 C ATOM 266 CD LYS A 18 -13.011 6.399 -1.613 1.00 0.00 C ATOM 267 CE LYS A 18 -12.836 7.910 -1.593 1.00 0.00 C ATOM 268 NZ LYS A 18 -13.336 8.543 -2.843 1.00 0.00 N ATOM 0 H LYS A 18 -10.220 4.512 -1.571 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.813 3.813 -0.687 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.717 3.833 -3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.389 4.032 -3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.115 5.979 -2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.427 6.186 -3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.061 6.156 -1.775 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.734 5.987 -0.643 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.368 8.326 -0.737 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.781 8.152 -1.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.405 9.572 -2.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.678 8.340 -3.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.275 8.161 -3.074 1.00 0.00 H new ATOM 282 N ALA A 19 -11.022 1.450 -2.095 1.00 0.00 N ATOM 283 CA ALA A 19 -10.974 0.024 -2.393 1.00 0.00 C ATOM 284 C ALA A 19 -10.491 -0.780 -1.189 1.00 0.00 C ATOM 285 O ALA A 19 -9.858 -1.826 -1.345 1.00 0.00 O ATOM 286 CB ALA A 19 -10.084 -0.231 -3.599 1.00 0.00 C ATOM 0 H ALA A 19 -10.152 1.950 -2.277 1.00 0.00 H new ATOM 0 HA ALA A 19 -11.986 -0.307 -2.626 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.056 -1.300 -3.811 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.482 0.301 -4.464 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.075 0.123 -3.388 1.00 0.00 H new ATOM 292 N ALA A 20 -10.781 -0.288 0.008 1.00 0.00 N ATOM 293 CA ALA A 20 -10.410 -0.992 1.230 1.00 0.00 C ATOM 294 C ALA A 20 -11.631 -1.336 2.061 1.00 0.00 C ATOM 295 O ALA A 20 -11.604 -2.287 2.843 1.00 0.00 O ATOM 296 CB ALA A 20 -9.448 -0.161 2.052 1.00 0.00 C ATOM 0 H ALA A 20 -11.271 0.594 0.160 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.920 -1.921 0.938 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.183 -0.703 2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.547 0.035 1.470 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.920 0.784 2.319 1.00 0.00 H new ATOM 302 N LEU A 21 -12.712 -0.578 1.870 1.00 0.00 N ATOM 303 CA LEU A 21 -13.940 -0.778 2.637 1.00 0.00 C ATOM 304 C LEU A 21 -14.532 -2.156 2.368 1.00 0.00 C ATOM 305 O LEU A 21 -15.433 -2.609 3.075 1.00 0.00 O ATOM 306 CB LEU A 21 -14.961 0.331 2.327 1.00 0.00 C ATOM 307 CG LEU A 21 -15.345 0.518 0.848 1.00 0.00 C ATOM 308 CD1 LEU A 21 -16.395 -0.497 0.412 1.00 0.00 C ATOM 309 CD2 LEU A 21 -15.840 1.936 0.606 1.00 0.00 C ATOM 0 H LEU A 21 -12.761 0.180 1.190 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.691 -0.723 3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -15.870 0.125 2.892 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.562 1.275 2.698 1.00 0.00 H new ATOM 0 HG LEU A 21 -14.452 0.349 0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -16.643 -0.336 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -16.002 -1.505 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -17.292 -0.376 1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -16.108 2.054 -0.444 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -16.715 2.127 1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -15.052 2.645 0.861 1.00 0.00 H new