USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0596 X(o=-0.06,f=-0.0052) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0538) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 7 6.319 -3.088 -0.123 1.00 0.00 N ATOM 93 CA LYS A 7 6.371 -2.278 1.078 1.00 0.00 C ATOM 94 C LYS A 7 5.987 -0.827 0.766 1.00 0.00 C ATOM 95 O LYS A 7 5.299 -0.171 1.548 1.00 0.00 O ATOM 96 CB LYS A 7 7.781 -2.340 1.644 1.00 0.00 C ATOM 97 CG LYS A 7 7.914 -1.824 3.061 1.00 0.00 C ATOM 98 CD LYS A 7 7.269 -2.764 4.071 1.00 0.00 C ATOM 99 CE LYS A 7 7.959 -4.121 4.086 1.00 0.00 C ATOM 100 NZ LYS A 7 7.369 -5.042 5.092 1.00 0.00 N ATOM 0 HA LYS A 7 5.660 -2.663 1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.125 -3.374 1.614 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.444 -1.764 0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.969 -1.699 3.304 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.451 -0.840 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.315 -2.320 5.065 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.214 -2.893 3.828 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.888 -4.573 3.097 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.019 -3.985 4.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.871 -5.953 5.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.459 -4.624 6.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.363 -5.195 4.875 1.00 0.00 H new ATOM 114 N LYS A 8 6.427 -0.339 -0.391 1.00 0.00 N ATOM 115 CA LYS A 8 6.092 1.006 -0.838 1.00 0.00 C ATOM 116 C LYS A 8 4.737 1.020 -1.534 1.00 0.00 C ATOM 117 O LYS A 8 4.038 2.032 -1.552 1.00 0.00 O ATOM 118 CB LYS A 8 7.178 1.559 -1.775 1.00 0.00 C ATOM 119 CG LYS A 8 8.452 2.010 -1.066 1.00 0.00 C ATOM 120 CD LYS A 8 9.301 0.845 -0.569 1.00 0.00 C ATOM 121 CE LYS A 8 9.966 0.096 -1.717 1.00 0.00 C ATOM 122 NZ LYS A 8 10.982 -0.879 -1.229 1.00 0.00 N ATOM 0 H LYS A 8 7.019 -0.860 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 8 6.038 1.648 0.041 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.435 0.792 -2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.767 2.403 -2.330 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.045 2.619 -1.748 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.186 2.645 -0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.066 1.218 0.112 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.676 0.157 -0.000 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.207 -0.430 -2.296 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.441 0.810 -2.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.412 -1.368 -2.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.720 -0.374 -0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.524 -1.576 -0.608 1.00 0.00 H new ATOM 136 N ALA A 9 4.366 -0.124 -2.077 1.00 0.00 N ATOM 137 CA ALA A 9 3.099 -0.273 -2.784 1.00 0.00 C ATOM 138 C ALA A 9 1.929 -0.202 -1.812 1.00 0.00 C ATOM 139 O ALA A 9 0.830 0.213 -2.177 1.00 0.00 O ATOM 140 CB ALA A 9 3.068 -1.579 -3.564 1.00 0.00 C ATOM 0 H ALA A 9 4.928 -0.975 -2.043 1.00 0.00 H new ATOM 0 HA ALA A 9 3.006 0.550 -3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.114 -1.670 -4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.880 -1.588 -4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.188 -2.416 -2.877 1.00 0.00 H new ATOM 146 N ALA A 10 2.177 -0.607 -0.571 1.00 0.00 N ATOM 147 CA ALA A 10 1.176 -0.508 0.488 1.00 0.00 C ATOM 148 C ALA A 10 0.774 0.945 0.723 1.00 0.00 C ATOM 149 O ALA A 10 -0.360 1.236 1.106 1.00 0.00 O ATOM 150 CB ALA A 10 1.713 -1.121 1.773 1.00 0.00 C ATOM 0 H ALA A 10 3.066 -1.009 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 10 0.289 -1.059 0.175 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.959 -1.042 2.556 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.952 -2.171 1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.613 -0.590 2.081 1.00 0.00 H new ATOM 156 N HIS A 11 1.712 1.853 0.470 1.00 0.00 N ATOM 157 CA HIS A 11 1.459 3.285 0.604 1.00 0.00 C ATOM 158 C HIS A 11 0.433 3.737 -0.425 1.00 0.00 C ATOM 159 O HIS A 11 -0.464 4.526 -0.128 1.00 0.00 O ATOM 160 CB HIS A 11 2.753 4.084 0.434 1.00 0.00 C ATOM 161 CG HIS A 11 3.656 4.029 1.624 1.00 0.00 C ATOM 162 ND1 HIS A 11 4.108 5.154 2.270 1.00 0.00 N ATOM 163 CD2 HIS A 11 4.199 2.978 2.284 1.00 0.00 C ATOM 164 CE1 HIS A 11 4.881 4.806 3.274 1.00 0.00 C ATOM 165 NE2 HIS A 11 4.956 3.489 3.308 1.00 0.00 N ATOM 0 H HIS A 11 2.659 1.621 0.170 1.00 0.00 H new ATOM 0 HA HIS A 11 1.067 3.469 1.604 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.290 3.707 -0.436 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.502 5.124 0.227 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.062 1.933 2.048 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.372 5.484 3.956 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.489 2.941 3.984 1.00 0.00 H new ATOM 174 N VAL A 12 0.567 3.217 -1.636 1.00 0.00 N ATOM 175 CA VAL A 12 -0.357 3.535 -2.711 1.00 0.00 C ATOM 176 C VAL A 12 -1.684 2.826 -2.475 1.00 0.00 C ATOM 177 O VAL A 12 -2.749 3.346 -2.809 1.00 0.00 O ATOM 178 CB VAL A 12 0.215 3.124 -4.085 1.00 0.00 C ATOM 179 CG1 VAL A 12 -0.689 3.603 -5.210 1.00 0.00 C ATOM 180 CG2 VAL A 12 1.628 3.663 -4.255 1.00 0.00 C ATOM 0 H VAL A 12 1.311 2.570 -1.898 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.510 4.614 -2.717 1.00 0.00 H new ATOM 0 HB VAL A 12 0.257 2.036 -4.130 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.267 3.303 -6.169 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.679 3.161 -5.095 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.770 4.689 -5.174 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.017 3.364 -5.229 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.613 4.751 -4.188 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.268 3.260 -3.470 1.00 0.00 H new ATOM 190 N GLY A 13 -1.605 1.642 -1.871 1.00 0.00 N ATOM 191 CA GLY A 13 -2.795 0.875 -1.548 1.00 0.00 C ATOM 192 C GLY A 13 -3.738 1.630 -0.634 1.00 0.00 C ATOM 193 O GLY A 13 -4.928 1.749 -0.922 1.00 0.00 O ATOM 0 H GLY A 13 -0.728 1.198 -1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.317 0.614 -2.469 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.503 -0.061 -1.071 1.00 0.00 H new ATOM 197 N LYS A 14 -3.208 2.150 0.469 1.00 0.00 N ATOM 198 CA LYS A 14 -4.014 2.923 1.399 1.00 0.00 C ATOM 199 C LYS A 14 -4.375 4.288 0.811 1.00 0.00 C ATOM 200 O LYS A 14 -5.340 4.918 1.241 1.00 0.00 O ATOM 201 CB LYS A 14 -3.289 3.058 2.748 1.00 0.00 C ATOM 202 CG LYS A 14 -1.978 3.846 2.723 1.00 0.00 C ATOM 203 CD LYS A 14 -2.203 5.355 2.719 1.00 0.00 C ATOM 204 CE LYS A 14 -2.984 5.820 3.937 1.00 0.00 C ATOM 205 NZ LYS A 14 -3.217 7.287 3.914 1.00 0.00 N ATOM 0 H LYS A 14 -2.229 2.049 0.737 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.950 2.392 1.573 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.965 3.537 3.456 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.083 2.058 3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.378 3.574 3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.406 3.565 1.839 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.240 5.865 2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.741 5.638 1.814 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.941 5.300 3.976 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.439 5.552 4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.753 7.567 4.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.303 7.783 3.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.759 7.539 3.063 1.00 0.00 H new ATOM 219 N HIS A 15 -3.601 4.729 -0.177 1.00 0.00 N ATOM 220 CA HIS A 15 -3.839 6.014 -0.825 1.00 0.00 C ATOM 221 C HIS A 15 -5.187 5.976 -1.528 1.00 0.00 C ATOM 222 O HIS A 15 -6.037 6.839 -1.326 1.00 0.00 O ATOM 223 CB HIS A 15 -2.733 6.312 -1.841 1.00 0.00 C ATOM 224 CG HIS A 15 -2.601 7.761 -2.204 1.00 0.00 C ATOM 225 ND1 HIS A 15 -1.383 8.394 -2.306 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.533 8.695 -2.505 1.00 0.00 C ATOM 227 CE1 HIS A 15 -1.570 9.653 -2.650 1.00 0.00 C ATOM 228 NE2 HIS A 15 -2.867 9.862 -2.783 1.00 0.00 N ATOM 0 H HIS A 15 -2.802 4.214 -0.546 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.838 6.801 -0.071 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.782 5.963 -1.438 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.925 5.739 -2.748 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.603 8.549 -2.523 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.794 10.389 -2.798 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.302 10.745 -3.049 1.00 0.00 H new ATOM 237 N VAL A 16 -5.375 4.951 -2.344 1.00 0.00 N ATOM 238 CA VAL A 16 -6.645 4.736 -3.006 1.00 0.00 C ATOM 239 C VAL A 16 -7.452 3.673 -2.284 1.00 0.00 C ATOM 240 O VAL A 16 -8.153 2.866 -2.895 1.00 0.00 O ATOM 241 CB VAL A 16 -6.480 4.313 -4.463 1.00 0.00 C ATOM 242 CG1 VAL A 16 -6.099 5.502 -5.332 1.00 0.00 C ATOM 243 CG2 VAL A 16 -5.455 3.193 -4.601 1.00 0.00 C ATOM 0 H VAL A 16 -4.661 4.256 -2.562 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.168 5.692 -2.981 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.441 3.931 -4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.987 5.176 -6.366 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.880 6.261 -5.273 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.157 5.923 -4.980 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.360 2.914 -5.650 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.490 3.535 -4.228 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.781 2.328 -4.024 1.00 0.00 H new ATOM 253 N GLY A 17 -7.364 3.707 -0.977 1.00 0.00 N ATOM 254 CA GLY A 17 -7.985 2.694 -0.150 1.00 0.00 C ATOM 255 C GLY A 17 -9.495 2.788 -0.111 1.00 0.00 C ATOM 256 O GLY A 17 -10.157 1.903 0.424 1.00 0.00 O ATOM 0 H GLY A 17 -6.865 4.429 -0.457 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.700 1.709 -0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.597 2.778 0.865 1.00 0.00 H new ATOM 260 N LYS A 18 -10.054 3.832 -0.713 1.00 0.00 N ATOM 261 CA LYS A 18 -11.493 4.066 -0.632 1.00 0.00 C ATOM 262 C LYS A 18 -12.278 3.029 -1.438 1.00 0.00 C ATOM 263 O LYS A 18 -13.499 2.937 -1.325 1.00 0.00 O ATOM 264 CB LYS A 18 -11.873 5.493 -1.068 1.00 0.00 C ATOM 265 CG LYS A 18 -11.531 5.862 -2.509 1.00 0.00 C ATOM 266 CD LYS A 18 -10.050 6.153 -2.694 1.00 0.00 C ATOM 267 CE LYS A 18 -9.780 6.942 -3.970 1.00 0.00 C ATOM 268 NZ LYS A 18 -10.327 6.272 -5.182 1.00 0.00 N ATOM 0 H LYS A 18 -9.540 4.524 -1.258 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.767 3.958 0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.946 5.623 -0.925 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.375 6.200 -0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.824 5.046 -3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.111 6.736 -2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.680 6.714 -1.836 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.497 5.214 -2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.219 7.935 -3.879 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.705 7.078 -4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.989 6.764 -6.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.009 5.282 -5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.366 6.301 -5.155 1.00 0.00 H new ATOM 282 N ALA A 19 -11.571 2.248 -2.246 1.00 0.00 N ATOM 283 CA ALA A 19 -12.179 1.125 -2.952 1.00 0.00 C ATOM 284 C ALA A 19 -11.403 -0.149 -2.651 1.00 0.00 C ATOM 285 O ALA A 19 -11.465 -1.132 -3.396 1.00 0.00 O ATOM 286 CB ALA A 19 -12.217 1.390 -4.449 1.00 0.00 C ATOM 0 H ALA A 19 -10.575 2.371 -2.429 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.206 1.003 -2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -12.674 0.541 -4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.803 2.288 -4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.202 1.531 -4.819 1.00 0.00 H new ATOM 292 N ALA A 20 -10.668 -0.128 -1.546 1.00 0.00 N ATOM 293 CA ALA A 20 -9.810 -1.241 -1.183 1.00 0.00 C ATOM 294 C ALA A 20 -10.028 -1.672 0.255 1.00 0.00 C ATOM 295 O ALA A 20 -10.046 -2.862 0.547 1.00 0.00 O ATOM 296 CB ALA A 20 -8.354 -0.872 -1.395 1.00 0.00 C ATOM 0 H ALA A 20 -10.651 0.650 -0.887 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.070 -2.080 -1.828 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.721 -1.715 -1.119 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.191 -0.624 -2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.103 -0.012 -0.775 1.00 0.00 H new ATOM 302 N LEU A 21 -10.223 -0.705 1.149 1.00 0.00 N ATOM 303 CA LEU A 21 -10.371 -0.988 2.577 1.00 0.00 C ATOM 304 C LEU A 21 -11.545 -1.925 2.840 1.00 0.00 C ATOM 305 O LEU A 21 -11.639 -2.547 3.895 1.00 0.00 O ATOM 306 CB LEU A 21 -10.527 0.322 3.373 1.00 0.00 C ATOM 307 CG LEU A 21 -11.707 1.232 2.988 1.00 0.00 C ATOM 308 CD1 LEU A 21 -13.004 0.766 3.632 1.00 0.00 C ATOM 309 CD2 LEU A 21 -11.413 2.667 3.386 1.00 0.00 C ATOM 0 H LEU A 21 -10.282 0.285 0.910 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.466 -1.493 2.914 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.624 0.068 4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.607 0.896 3.266 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.832 1.177 1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -13.816 1.432 3.338 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -13.230 -0.248 3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.897 0.780 4.717 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.255 3.301 3.109 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -11.257 2.721 4.463 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.515 3.010 2.872 1.00 0.00 H new