USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=4 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+ -149:sc= -0.141 (180deg=-0.582) USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= -0.0363 (180deg=-0.285) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= 1.35 (180deg=1.17) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0653) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 7 7.745 1.328 2.147 1.00 0.00 N ATOM 93 CA LYS A 7 7.023 2.525 1.752 1.00 0.00 C ATOM 94 C LYS A 7 6.398 2.342 0.367 1.00 0.00 C ATOM 95 O LYS A 7 5.242 2.699 0.139 1.00 0.00 O ATOM 96 CB LYS A 7 7.998 3.702 1.753 1.00 0.00 C ATOM 97 CG LYS A 7 7.406 5.004 2.265 1.00 0.00 C ATOM 98 CD LYS A 7 6.466 5.641 1.257 1.00 0.00 C ATOM 99 CE LYS A 7 7.210 6.117 0.015 1.00 0.00 C ATOM 100 NZ LYS A 7 8.388 6.962 0.361 1.00 0.00 N ATOM 0 HA LYS A 7 6.214 2.718 2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.861 3.443 2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.363 3.857 0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.867 4.816 3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.211 5.700 2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.700 4.921 0.969 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.953 6.484 1.720 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.540 5.254 -0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.530 6.685 -0.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.546 7.662 -0.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.210 7.454 1.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.231 6.360 0.456 1.00 0.00 H new ATOM 114 N LYS A 8 7.162 1.756 -0.548 1.00 0.00 N ATOM 115 CA LYS A 8 6.701 1.527 -1.907 1.00 0.00 C ATOM 116 C LYS A 8 6.115 0.128 -2.047 1.00 0.00 C ATOM 117 O LYS A 8 6.635 -0.706 -2.787 1.00 0.00 O ATOM 118 CB LYS A 8 7.841 1.716 -2.918 1.00 0.00 C ATOM 119 CG LYS A 8 8.314 3.155 -3.076 1.00 0.00 C ATOM 120 CD LYS A 8 9.074 3.660 -1.857 1.00 0.00 C ATOM 121 CE LYS A 8 10.404 2.943 -1.684 1.00 0.00 C ATOM 122 NZ LYS A 8 11.315 3.175 -2.833 1.00 0.00 N ATOM 0 H LYS A 8 8.111 1.429 -0.368 1.00 0.00 H new ATOM 0 HA LYS A 8 5.924 2.261 -2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.687 1.101 -2.612 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.513 1.346 -3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.955 3.228 -3.955 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.453 3.799 -3.255 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.249 4.731 -1.956 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.465 3.517 -0.964 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.883 3.285 -0.767 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.227 1.873 -1.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.284 2.908 -2.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.007 2.599 -3.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.293 4.181 -3.096 1.00 0.00 H new ATOM 136 N ALA A 9 5.051 -0.130 -1.309 1.00 0.00 N ATOM 137 CA ALA A 9 4.332 -1.391 -1.427 1.00 0.00 C ATOM 138 C ALA A 9 2.825 -1.143 -1.418 1.00 0.00 C ATOM 139 O ALA A 9 2.223 -0.905 -2.463 1.00 0.00 O ATOM 140 CB ALA A 9 4.739 -2.357 -0.321 1.00 0.00 C ATOM 0 H ALA A 9 4.663 0.515 -0.621 1.00 0.00 H new ATOM 0 HA ALA A 9 4.596 -1.853 -2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.188 -3.291 -0.432 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.808 -2.557 -0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.513 -1.915 0.649 1.00 0.00 H new ATOM 146 N ALA A 10 2.224 -1.166 -0.238 1.00 0.00 N ATOM 147 CA ALA A 10 0.797 -0.917 -0.109 1.00 0.00 C ATOM 148 C ALA A 10 0.544 0.416 0.578 1.00 0.00 C ATOM 149 O ALA A 10 -0.599 0.844 0.725 1.00 0.00 O ATOM 150 CB ALA A 10 0.126 -2.049 0.653 1.00 0.00 C ATOM 0 H ALA A 10 2.702 -1.354 0.643 1.00 0.00 H new ATOM 0 HA ALA A 10 0.365 -0.872 -1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.941 -1.846 0.740 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.275 -2.987 0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.563 -2.127 1.648 1.00 0.00 H new ATOM 156 N HIS A 11 1.623 1.087 0.971 1.00 0.00 N ATOM 157 CA HIS A 11 1.513 2.367 1.664 1.00 0.00 C ATOM 158 C HIS A 11 0.987 3.443 0.725 1.00 0.00 C ATOM 159 O HIS A 11 0.354 4.404 1.157 1.00 0.00 O ATOM 160 CB HIS A 11 2.857 2.790 2.255 1.00 0.00 C ATOM 161 CG HIS A 11 3.201 2.045 3.501 1.00 0.00 C ATOM 162 ND1 HIS A 11 4.042 0.958 3.516 1.00 0.00 N ATOM 163 CD2 HIS A 11 2.797 2.224 4.779 1.00 0.00 C ATOM 164 CE1 HIS A 11 4.137 0.500 4.744 1.00 0.00 C ATOM 165 NE2 HIS A 11 3.396 1.248 5.533 1.00 0.00 N ATOM 0 H HIS A 11 2.580 0.767 0.822 1.00 0.00 H new ATOM 0 HA HIS A 11 0.805 2.243 2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.641 2.631 1.514 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.834 3.858 2.471 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.128 2.992 5.138 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.726 -0.350 5.054 1.00 0.00 H new ATOM 0 HE2 HIS A 11 3.285 1.123 6.539 1.00 0.00 H new ATOM 174 N VAL A 12 1.254 3.275 -0.562 1.00 0.00 N ATOM 175 CA VAL A 12 0.753 4.196 -1.573 1.00 0.00 C ATOM 176 C VAL A 12 -0.547 3.680 -2.183 1.00 0.00 C ATOM 177 O VAL A 12 -1.370 4.452 -2.675 1.00 0.00 O ATOM 178 CB VAL A 12 1.785 4.431 -2.693 1.00 0.00 C ATOM 179 CG1 VAL A 12 2.974 5.219 -2.169 1.00 0.00 C ATOM 180 CG2 VAL A 12 2.246 3.111 -3.305 1.00 0.00 C ATOM 0 H VAL A 12 1.816 2.508 -0.932 1.00 0.00 H new ATOM 0 HA VAL A 12 0.565 5.145 -1.071 1.00 0.00 H new ATOM 0 HB VAL A 12 1.300 5.014 -3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.691 5.374 -2.975 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.634 6.185 -1.795 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.451 4.664 -1.361 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.974 3.309 -4.092 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.705 2.493 -2.534 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.389 2.587 -3.727 1.00 0.00 H new ATOM 190 N GLY A 13 -0.726 2.368 -2.133 1.00 0.00 N ATOM 191 CA GLY A 13 -1.919 1.745 -2.680 1.00 0.00 C ATOM 192 C GLY A 13 -3.164 2.075 -1.881 1.00 0.00 C ATOM 193 O GLY A 13 -4.271 2.085 -2.419 1.00 0.00 O ATOM 0 H GLY A 13 -0.060 1.716 -1.719 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.056 2.072 -3.711 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.782 0.664 -2.704 1.00 0.00 H new ATOM 197 N LYS A 14 -2.983 2.372 -0.596 1.00 0.00 N ATOM 198 CA LYS A 14 -4.096 2.723 0.282 1.00 0.00 C ATOM 199 C LYS A 14 -4.681 4.096 -0.069 1.00 0.00 C ATOM 200 O LYS A 14 -5.568 4.602 0.623 1.00 0.00 O ATOM 201 CB LYS A 14 -3.633 2.687 1.739 1.00 0.00 C ATOM 202 CG LYS A 14 -2.586 3.718 2.094 1.00 0.00 C ATOM 203 CD LYS A 14 -3.199 4.926 2.772 1.00 0.00 C ATOM 204 CE LYS A 14 -2.132 5.738 3.470 1.00 0.00 C ATOM 205 NZ LYS A 14 -1.130 6.286 2.518 1.00 0.00 N ATOM 0 H LYS A 14 -2.071 2.376 -0.138 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.890 1.989 0.140 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.499 2.831 2.385 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.235 1.695 1.955 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.842 3.270 2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.064 4.033 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.711 5.544 2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.950 4.604 3.494 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.600 6.558 4.014 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.627 5.114 4.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.488 6.931 3.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.582 5.505 2.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.618 6.806 1.761 1.00 0.00 H new ATOM 219 N HIS A 15 -4.180 4.691 -1.149 1.00 0.00 N ATOM 220 CA HIS A 15 -4.677 5.975 -1.622 1.00 0.00 C ATOM 221 C HIS A 15 -6.116 5.832 -2.104 1.00 0.00 C ATOM 222 O HIS A 15 -6.849 6.815 -2.217 1.00 0.00 O ATOM 223 CB HIS A 15 -3.803 6.502 -2.758 1.00 0.00 C ATOM 224 CG HIS A 15 -3.898 7.986 -2.948 1.00 0.00 C ATOM 225 ND1 HIS A 15 -4.829 8.583 -3.766 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.170 8.996 -2.414 1.00 0.00 C ATOM 227 CE1 HIS A 15 -4.667 9.891 -3.733 1.00 0.00 C ATOM 228 NE2 HIS A 15 -3.669 10.170 -2.918 1.00 0.00 N ATOM 0 H HIS A 15 -3.426 4.300 -1.714 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.643 6.684 -0.795 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.765 6.235 -2.561 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.089 6.006 -3.686 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.349 8.895 -1.720 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.254 10.613 -4.282 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.325 11.105 -2.698 1.00 0.00 H new ATOM 237 N VAL A 16 -6.500 4.594 -2.406 1.00 0.00 N ATOM 238 CA VAL A 16 -7.868 4.275 -2.779 1.00 0.00 C ATOM 239 C VAL A 16 -8.823 4.676 -1.676 1.00 0.00 C ATOM 240 O VAL A 16 -9.699 5.511 -1.887 1.00 0.00 O ATOM 241 CB VAL A 16 -8.030 2.770 -3.090 1.00 0.00 C ATOM 242 CG1 VAL A 16 -9.457 2.452 -3.502 1.00 0.00 C ATOM 243 CG2 VAL A 16 -7.053 2.334 -4.174 1.00 0.00 C ATOM 0 H VAL A 16 -5.872 3.790 -2.398 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.104 4.838 -3.682 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.805 2.213 -2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.545 1.387 -3.716 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.137 2.717 -2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.714 3.023 -4.394 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.185 1.271 -4.377 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -7.242 2.903 -5.084 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.032 2.515 -3.838 1.00 0.00 H new ATOM 253 N GLY A 17 -8.647 4.090 -0.500 1.00 0.00 N ATOM 254 CA GLY A 17 -9.503 4.410 0.624 1.00 0.00 C ATOM 255 C GLY A 17 -10.888 3.810 0.488 1.00 0.00 C ATOM 256 O GLY A 17 -11.420 3.250 1.444 1.00 0.00 O ATOM 0 H GLY A 17 -7.925 3.397 -0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.042 4.047 1.543 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.587 5.493 0.716 1.00 0.00 H new ATOM 260 N LYS A 18 -11.463 3.903 -0.707 1.00 0.00 N ATOM 261 CA LYS A 18 -12.819 3.416 -0.925 1.00 0.00 C ATOM 262 C LYS A 18 -12.834 1.898 -1.038 1.00 0.00 C ATOM 263 O LYS A 18 -13.295 1.207 -0.135 1.00 0.00 O ATOM 264 CB LYS A 18 -13.457 4.047 -2.173 1.00 0.00 C ATOM 265 CG LYS A 18 -13.824 5.515 -2.014 1.00 0.00 C ATOM 266 CD LYS A 18 -12.607 6.417 -2.118 1.00 0.00 C ATOM 267 CE LYS A 18 -12.969 7.878 -1.901 1.00 0.00 C ATOM 268 NZ LYS A 18 -13.366 8.160 -0.493 1.00 0.00 N ATOM 0 H LYS A 18 -11.016 4.307 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.413 3.712 -0.060 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.767 3.946 -3.010 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.355 3.486 -2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.549 5.793 -2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -14.307 5.666 -1.048 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.865 6.113 -1.380 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.149 6.298 -3.100 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.118 8.504 -2.168 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.787 8.150 -2.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.456 9.187 -0.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.278 7.703 -0.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.642 7.787 0.153 1.00 0.00 H new ATOM 282 N ALA A 19 -12.301 1.375 -2.130 1.00 0.00 N ATOM 283 CA ALA A 19 -12.276 -0.065 -2.348 1.00 0.00 C ATOM 284 C ALA A 19 -11.090 -0.721 -1.643 1.00 0.00 C ATOM 285 O ALA A 19 -10.646 -1.799 -2.035 1.00 0.00 O ATOM 286 CB ALA A 19 -12.232 -0.362 -3.837 1.00 0.00 C ATOM 0 H ALA A 19 -11.880 1.924 -2.879 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.187 -0.485 -1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -12.213 -1.441 -3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.115 0.059 -4.318 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.336 0.082 -4.270 1.00 0.00 H new ATOM 292 N ALA A 20 -10.581 -0.073 -0.602 1.00 0.00 N ATOM 293 CA ALA A 20 -9.425 -0.591 0.116 1.00 0.00 C ATOM 294 C ALA A 20 -9.672 -0.644 1.618 1.00 0.00 C ATOM 295 O ALA A 20 -8.826 -1.130 2.373 1.00 0.00 O ATOM 296 CB ALA A 20 -8.197 0.247 -0.185 1.00 0.00 C ATOM 0 H ALA A 20 -10.948 0.806 -0.239 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.254 -1.611 -0.228 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.341 -0.153 0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.991 0.220 -1.255 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.375 1.277 0.124 1.00 0.00 H new ATOM 302 N LEU A 21 -10.839 -0.180 2.052 1.00 0.00 N ATOM 303 CA LEU A 21 -11.166 -0.147 3.478 1.00 0.00 C ATOM 304 C LEU A 21 -11.273 -1.559 4.051 1.00 0.00 C ATOM 305 O LEU A 21 -11.381 -1.744 5.263 1.00 0.00 O ATOM 306 CB LEU A 21 -12.466 0.642 3.717 1.00 0.00 C ATOM 307 CG LEU A 21 -13.690 0.198 2.905 1.00 0.00 C ATOM 308 CD1 LEU A 21 -14.338 -1.049 3.496 1.00 0.00 C ATOM 309 CD2 LEU A 21 -14.701 1.331 2.817 1.00 0.00 C ATOM 0 H LEU A 21 -11.574 0.178 1.442 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.355 0.362 3.999 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -12.716 0.577 4.776 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.274 1.693 3.499 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.349 -0.055 1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -15.201 -1.331 2.893 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -13.616 -1.866 3.502 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -14.661 -0.842 4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -15.565 1.004 2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -15.021 1.612 3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.242 2.191 2.329 1.00 0.00 H new