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+ -178:sc= 0 (180deg=-0.00509) USER MOD Single : A 11 HIS : no HD1:sc=-0.00469 X(o=-0.0047,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 7 7.334 0.622 1.902 1.00 0.00 N ATOM 93 CA LYS A 7 6.648 1.902 2.037 1.00 0.00 C ATOM 94 C LYS A 7 5.954 2.276 0.733 1.00 0.00 C ATOM 95 O LYS A 7 4.770 2.618 0.719 1.00 0.00 O ATOM 96 CB LYS A 7 7.612 3.022 2.451 1.00 0.00 C ATOM 97 CG LYS A 7 7.965 3.021 3.932 1.00 0.00 C ATOM 98 CD LYS A 7 8.816 1.825 4.319 1.00 0.00 C ATOM 99 CE LYS A 7 10.197 1.885 3.679 1.00 0.00 C ATOM 100 NZ LYS A 7 11.144 0.924 4.303 1.00 0.00 N ATOM 0 HA LYS A 7 5.902 1.789 2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.529 2.931 1.870 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.167 3.983 2.195 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.499 3.939 4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.048 3.019 4.522 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.919 1.787 5.403 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.313 0.907 4.014 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.112 1.670 2.614 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.595 2.896 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.071 0.998 3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.246 1.144 5.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.779 -0.044 4.194 1.00 0.00 H new ATOM 114 N LYS A 8 6.692 2.174 -0.365 1.00 0.00 N ATOM 115 CA LYS A 8 6.165 2.504 -1.680 1.00 0.00 C ATOM 116 C LYS A 8 5.426 1.323 -2.295 1.00 0.00 C ATOM 117 O LYS A 8 5.282 1.237 -3.514 1.00 0.00 O ATOM 118 CB LYS A 8 7.294 2.956 -2.606 1.00 0.00 C ATOM 119 CG LYS A 8 7.863 4.317 -2.252 1.00 0.00 C ATOM 120 CD LYS A 8 6.938 5.420 -2.725 1.00 0.00 C ATOM 121 CE LYS A 8 6.697 5.295 -4.219 1.00 0.00 C ATOM 122 NZ LYS A 8 7.894 5.675 -5.015 1.00 0.00 N ATOM 0 H LYS A 8 7.663 1.863 -0.369 1.00 0.00 H new ATOM 0 HA LYS A 8 5.454 3.321 -1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.095 2.218 -2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.924 2.982 -3.631 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.003 4.390 -1.173 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.845 4.437 -2.710 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.990 5.364 -2.190 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.375 6.393 -2.499 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.417 4.269 -4.455 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.857 5.929 -4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.673 5.607 -6.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.168 6.652 -4.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.680 5.033 -4.788 1.00 0.00 H new ATOM 136 N ALA A 9 4.961 0.415 -1.452 1.00 0.00 N ATOM 137 CA ALA A 9 4.160 -0.707 -1.913 1.00 0.00 C ATOM 138 C ALA A 9 2.795 -0.693 -1.241 1.00 0.00 C ATOM 139 O ALA A 9 1.763 -0.601 -1.905 1.00 0.00 O ATOM 140 CB ALA A 9 4.872 -2.025 -1.651 1.00 0.00 C ATOM 0 H ALA A 9 5.124 0.433 -0.445 1.00 0.00 H new ATOM 0 HA ALA A 9 4.019 -0.608 -2.989 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.253 -2.850 -2.005 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.825 -2.035 -2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.049 -2.137 -0.581 1.00 0.00 H new ATOM 146 N ALA A 10 2.800 -0.752 0.081 1.00 0.00 N ATOM 147 CA ALA A 10 1.565 -0.820 0.848 1.00 0.00 C ATOM 148 C ALA A 10 0.871 0.536 0.928 1.00 0.00 C ATOM 149 O ALA A 10 -0.310 0.656 0.597 1.00 0.00 O ATOM 150 CB ALA A 10 1.854 -1.349 2.242 1.00 0.00 C ATOM 0 H ALA A 10 3.648 -0.754 0.647 1.00 0.00 H new ATOM 0 HA ALA A 10 0.887 -1.502 0.334 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.926 -1.398 2.812 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.289 -2.346 2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.555 -0.683 2.746 1.00 0.00 H new ATOM 156 N HIS A 11 1.617 1.560 1.337 1.00 0.00 N ATOM 157 CA HIS A 11 1.044 2.881 1.596 1.00 0.00 C ATOM 158 C HIS A 11 0.454 3.492 0.323 1.00 0.00 C ATOM 159 O HIS A 11 -0.536 4.218 0.377 1.00 0.00 O ATOM 160 CB HIS A 11 2.109 3.811 2.197 1.00 0.00 C ATOM 161 CG HIS A 11 1.570 5.117 2.711 1.00 0.00 C ATOM 162 ND1 HIS A 11 1.299 5.345 4.042 1.00 0.00 N ATOM 163 CD2 HIS A 11 1.267 6.269 2.067 1.00 0.00 C ATOM 164 CE1 HIS A 11 0.855 6.578 4.195 1.00 0.00 C ATOM 165 NE2 HIS A 11 0.827 7.165 3.013 1.00 0.00 N ATOM 0 H HIS A 11 2.623 1.501 1.497 1.00 0.00 H new ATOM 0 HA HIS A 11 0.232 2.763 2.313 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.610 3.291 3.014 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.865 4.016 1.439 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.355 6.451 1.006 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.563 7.031 5.131 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.529 8.123 2.832 1.00 0.00 H new ATOM 174 N VAL A 12 1.054 3.183 -0.823 1.00 0.00 N ATOM 175 CA VAL A 12 0.584 3.723 -2.096 1.00 0.00 C ATOM 176 C VAL A 12 -0.620 2.946 -2.620 1.00 0.00 C ATOM 177 O VAL A 12 -1.453 3.488 -3.347 1.00 0.00 O ATOM 178 CB VAL A 12 1.695 3.727 -3.169 1.00 0.00 C ATOM 179 CG1 VAL A 12 2.822 4.671 -2.771 1.00 0.00 C ATOM 180 CG2 VAL A 12 2.228 2.323 -3.413 1.00 0.00 C ATOM 0 H VAL A 12 1.862 2.565 -0.897 1.00 0.00 H new ATOM 0 HA VAL A 12 0.288 4.754 -1.900 1.00 0.00 H new ATOM 0 HB VAL A 12 1.260 4.085 -4.102 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.595 4.660 -3.540 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.429 5.682 -2.666 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.250 4.347 -1.822 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.009 2.357 -4.173 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.641 1.924 -2.486 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.417 1.680 -3.755 1.00 0.00 H new ATOM 190 N GLY A 13 -0.710 1.678 -2.241 1.00 0.00 N ATOM 191 CA GLY A 13 -1.823 0.852 -2.664 1.00 0.00 C ATOM 192 C GLY A 13 -3.096 1.210 -1.930 1.00 0.00 C ATOM 193 O GLY A 13 -4.150 1.379 -2.541 1.00 0.00 O ATOM 0 H GLY A 13 -0.029 1.206 -1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.976 0.969 -3.737 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.585 -0.197 -2.489 1.00 0.00 H new ATOM 197 N LYS A 14 -2.988 1.354 -0.612 1.00 0.00 N ATOM 198 CA LYS A 14 -4.127 1.699 0.231 1.00 0.00 C ATOM 199 C LYS A 14 -4.480 3.185 0.127 1.00 0.00 C ATOM 200 O LYS A 14 -5.324 3.688 0.873 1.00 0.00 O ATOM 201 CB LYS A 14 -3.817 1.311 1.675 1.00 0.00 C ATOM 202 CG LYS A 14 -2.648 2.065 2.293 1.00 0.00 C ATOM 203 CD LYS A 14 -3.107 3.274 3.091 1.00 0.00 C ATOM 204 CE LYS A 14 -3.892 2.858 4.324 1.00 0.00 C ATOM 205 NZ LYS A 14 -4.146 4.004 5.231 1.00 0.00 N ATOM 0 H LYS A 14 -2.113 1.235 -0.101 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.999 1.144 -0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.706 1.482 2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.605 0.242 1.714 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.087 1.394 2.943 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.968 2.388 1.505 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.241 3.864 3.391 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.726 3.914 2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.842 2.419 4.019 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.342 2.085 4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.684 3.678 6.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.240 4.407 5.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.693 4.731 4.727 1.00 0.00 H new ATOM 219 N HIS A 15 -3.824 3.875 -0.805 1.00 0.00 N ATOM 220 CA HIS A 15 -4.089 5.289 -1.075 1.00 0.00 C ATOM 221 C HIS A 15 -5.539 5.485 -1.503 1.00 0.00 C ATOM 222 O HIS A 15 -6.125 6.545 -1.287 1.00 0.00 O ATOM 223 CB HIS A 15 -3.156 5.786 -2.187 1.00 0.00 C ATOM 224 CG HIS A 15 -3.292 7.246 -2.524 1.00 0.00 C ATOM 225 ND1 HIS A 15 -2.576 8.236 -1.891 1.00 0.00 N ATOM 226 CD2 HIS A 15 -4.044 7.874 -3.464 1.00 0.00 C ATOM 227 CE1 HIS A 15 -2.880 9.407 -2.420 1.00 0.00 C ATOM 228 NE2 HIS A 15 -3.767 9.217 -3.379 1.00 0.00 N ATOM 0 H HIS A 15 -3.095 3.471 -1.394 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.909 5.859 -0.164 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.125 5.591 -1.890 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.344 5.201 -3.087 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.732 7.405 -4.151 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.472 10.360 -2.119 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -4.179 9.947 -3.961 1.00 0.00 H new ATOM 237 N VAL A 16 -6.100 4.454 -2.122 1.00 0.00 N ATOM 238 CA VAL A 16 -7.472 4.499 -2.593 1.00 0.00 C ATOM 239 C VAL A 16 -8.434 4.535 -1.420 1.00 0.00 C ATOM 240 O VAL A 16 -9.181 5.504 -1.244 1.00 0.00 O ATOM 241 CB VAL A 16 -7.792 3.294 -3.503 1.00 0.00 C ATOM 242 CG1 VAL A 16 -9.200 3.399 -4.064 1.00 0.00 C ATOM 243 CG2 VAL A 16 -6.767 3.182 -4.624 1.00 0.00 C ATOM 0 H VAL A 16 -5.620 3.573 -2.309 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.592 5.410 -3.180 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.738 2.387 -2.901 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.403 2.539 -4.702 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.918 3.420 -3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.291 4.314 -4.649 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.010 2.327 -5.255 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.783 4.092 -5.224 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.773 3.047 -4.196 1.00 0.00 H new ATOM 253 N GLY A 17 -8.415 3.472 -0.625 1.00 0.00 N ATOM 254 CA GLY A 17 -9.265 3.386 0.548 1.00 0.00 C ATOM 255 C GLY A 17 -10.744 3.312 0.214 1.00 0.00 C ATOM 256 O GLY A 17 -11.565 3.077 1.102 1.00 0.00 O ATOM 0 H GLY A 17 -7.818 2.658 -0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.986 2.505 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.086 4.254 1.182 1.00 0.00 H new ATOM 260 N LYS A 18 -11.082 3.525 -1.063 1.00 0.00 N ATOM 261 CA LYS A 18 -12.477 3.547 -1.515 1.00 0.00 C ATOM 262 C LYS A 18 -13.247 4.682 -0.839 1.00 0.00 C ATOM 263 O LYS A 18 -14.474 4.647 -0.744 1.00 0.00 O ATOM 264 CB LYS A 18 -13.191 2.213 -1.249 1.00 0.00 C ATOM 265 CG LYS A 18 -12.967 1.142 -2.306 1.00 0.00 C ATOM 266 CD LYS A 18 -11.565 0.560 -2.265 1.00 0.00 C ATOM 267 CE LYS A 18 -11.461 -0.665 -3.158 1.00 0.00 C ATOM 268 NZ LYS A 18 -10.104 -1.264 -3.128 1.00 0.00 N ATOM 0 H LYS A 18 -10.402 3.686 -1.806 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.457 3.712 -2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.859 1.826 -0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.261 2.401 -1.165 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.692 0.341 -2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.150 1.568 -3.293 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.845 1.312 -2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.308 0.291 -1.240 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.192 -1.408 -2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.712 -0.389 -4.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.078 -2.096 -3.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.408 -0.564 -3.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.873 -1.552 -2.156 1.00 0.00 H new ATOM 282 N ALA A 19 -12.518 5.686 -0.365 1.00 0.00 N ATOM 283 CA ALA A 19 -13.129 6.819 0.318 1.00 0.00 C ATOM 284 C ALA A 19 -12.705 8.139 -0.314 1.00 0.00 C ATOM 285 O ALA A 19 -13.432 9.128 -0.255 1.00 0.00 O ATOM 286 CB ALA A 19 -12.770 6.801 1.798 1.00 0.00 C ATOM 0 H ALA A 19 -11.502 5.738 -0.442 1.00 0.00 H new ATOM 0 HA ALA A 19 -14.211 6.730 0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.233 7.653 2.295 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.132 5.877 2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.687 6.860 1.911 1.00 0.00 H new ATOM 292 N ALA A 20 -11.529 8.157 -0.925 1.00 0.00 N ATOM 293 CA ALA A 20 -11.028 9.373 -1.545 1.00 0.00 C ATOM 294 C ALA A 20 -11.543 9.495 -2.961 1.00 0.00 C ATOM 295 O ALA A 20 -11.906 10.581 -3.411 1.00 0.00 O ATOM 296 CB ALA A 20 -9.514 9.383 -1.542 1.00 0.00 C ATOM 0 H ALA A 20 -10.909 7.351 -1.004 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.386 10.225 -0.967 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.155 10.300 -2.010 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.152 9.334 -0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.143 8.523 -2.099 1.00 0.00 H new ATOM 302 N LEU A 21 -11.601 8.356 -3.643 1.00 0.00 N ATOM 303 CA LEU A 21 -12.016 8.303 -5.039 1.00 0.00 C ATOM 304 C LEU A 21 -13.441 8.815 -5.183 1.00 0.00 C ATOM 305 O LEU A 21 -13.855 9.248 -6.258 1.00 0.00 O ATOM 306 CB LEU A 21 -11.889 6.863 -5.566 1.00 0.00 C ATOM 307 CG LEU A 21 -12.922 5.846 -5.049 1.00 0.00 C ATOM 308 CD1 LEU A 21 -14.197 5.873 -5.883 1.00 0.00 C ATOM 309 CD2 LEU A 21 -12.331 4.447 -5.042 1.00 0.00 C ATOM 0 H LEU A 21 -11.363 7.448 -3.245 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.366 8.945 -5.633 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.954 6.891 -6.654 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.894 6.495 -5.316 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.182 6.128 -4.029 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -14.904 5.143 -5.490 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -14.640 6.868 -5.838 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -13.960 5.628 -6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.074 3.740 -4.674 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.038 4.171 -6.055 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.456 4.425 -4.392 1.00 0.00 H new