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+ 167:sc= -0.0165 (180deg=-0.199) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.02 X(o=-0.02,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 7 8.235 -1.337 1.640 1.00 0.00 N ATOM 93 CA LYS A 7 6.823 -1.427 1.290 1.00 0.00 C ATOM 94 C LYS A 7 6.361 -0.144 0.615 1.00 0.00 C ATOM 95 O LYS A 7 5.427 0.508 1.074 1.00 0.00 O ATOM 96 CB LYS A 7 5.964 -1.743 2.520 1.00 0.00 C ATOM 97 CG LYS A 7 5.892 -3.229 2.856 1.00 0.00 C ATOM 98 CD LYS A 7 7.222 -3.772 3.344 1.00 0.00 C ATOM 99 CE LYS A 7 7.555 -3.214 4.711 1.00 0.00 C ATOM 100 NZ LYS A 7 8.920 -3.593 5.157 1.00 0.00 N ATOM 0 HA LYS A 7 6.700 -2.249 0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.365 -1.205 3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.954 -1.369 2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.133 -3.390 3.621 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.577 -3.785 1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.182 -4.860 3.389 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.009 -3.511 2.637 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.471 -2.127 4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.825 -3.574 5.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.103 -3.188 6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.994 -4.629 5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.620 -3.227 4.481 1.00 0.00 H new ATOM 114 N LYS A 8 7.023 0.204 -0.486 1.00 0.00 N ATOM 115 CA LYS A 8 6.726 1.441 -1.203 1.00 0.00 C ATOM 116 C LYS A 8 5.293 1.448 -1.702 1.00 0.00 C ATOM 117 O LYS A 8 4.424 2.113 -1.138 1.00 0.00 O ATOM 118 CB LYS A 8 7.688 1.649 -2.383 1.00 0.00 C ATOM 119 CG LYS A 8 9.093 2.088 -1.985 1.00 0.00 C ATOM 120 CD LYS A 8 9.932 0.937 -1.446 1.00 0.00 C ATOM 121 CE LYS A 8 10.262 -0.083 -2.528 1.00 0.00 C ATOM 122 NZ LYS A 8 11.130 0.486 -3.592 1.00 0.00 N ATOM 0 H LYS A 8 7.769 -0.354 -0.901 1.00 0.00 H new ATOM 0 HA LYS A 8 6.860 2.263 -0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.758 0.719 -2.946 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.264 2.397 -3.053 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.593 2.524 -2.850 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.025 2.870 -1.228 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.857 1.329 -1.023 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.395 0.445 -0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.760 -0.941 -2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.337 -0.449 -2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.507 -0.284 -4.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.573 1.134 -4.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.918 1.006 -3.156 1.00 0.00 H new ATOM 136 N ALA A 9 5.061 0.682 -2.741 1.00 0.00 N ATOM 137 CA ALA A 9 3.743 0.596 -3.360 1.00 0.00 C ATOM 138 C ALA A 9 2.698 0.096 -2.368 1.00 0.00 C ATOM 139 O ALA A 9 1.551 0.539 -2.386 1.00 0.00 O ATOM 140 CB ALA A 9 3.786 -0.308 -4.582 1.00 0.00 C ATOM 0 H ALA A 9 5.771 0.100 -3.186 1.00 0.00 H new ATOM 0 HA ALA A 9 3.456 1.599 -3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.794 -0.360 -5.031 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.492 0.095 -5.308 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.103 -1.308 -4.284 1.00 0.00 H new ATOM 146 N ALA A 10 3.109 -0.816 -1.495 1.00 0.00 N ATOM 147 CA ALA A 10 2.213 -1.387 -0.498 1.00 0.00 C ATOM 148 C ALA A 10 1.651 -0.316 0.437 1.00 0.00 C ATOM 149 O ALA A 10 0.471 -0.350 0.794 1.00 0.00 O ATOM 150 CB ALA A 10 2.937 -2.458 0.300 1.00 0.00 C ATOM 0 H ALA A 10 4.062 -1.177 -1.458 1.00 0.00 H new ATOM 0 HA ALA A 10 1.371 -1.837 -1.024 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.259 -2.879 1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.274 -3.247 -0.372 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.798 -2.017 0.803 1.00 0.00 H new ATOM 156 N HIS A 11 2.490 0.639 0.826 1.00 0.00 N ATOM 157 CA HIS A 11 2.065 1.694 1.742 1.00 0.00 C ATOM 158 C HIS A 11 1.268 2.757 0.996 1.00 0.00 C ATOM 159 O HIS A 11 0.394 3.408 1.571 1.00 0.00 O ATOM 160 CB HIS A 11 3.273 2.331 2.431 1.00 0.00 C ATOM 161 CG HIS A 11 2.959 2.873 3.790 1.00 0.00 C ATOM 162 ND1 HIS A 11 2.587 4.179 4.022 1.00 0.00 N ATOM 163 CD2 HIS A 11 2.957 2.263 4.997 1.00 0.00 C ATOM 164 CE1 HIS A 11 2.371 4.347 5.314 1.00 0.00 C ATOM 165 NE2 HIS A 11 2.587 3.197 5.928 1.00 0.00 N ATOM 0 H HIS A 11 3.462 0.705 0.524 1.00 0.00 H new ATOM 0 HA HIS A 11 1.427 1.246 2.504 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.067 1.589 2.517 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.657 3.137 1.805 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.202 1.229 5.191 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.069 5.269 5.789 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.494 3.032 6.930 1.00 0.00 H new ATOM 174 N VAL A 12 1.567 2.919 -0.288 1.00 0.00 N ATOM 175 CA VAL A 12 0.811 3.824 -1.149 1.00 0.00 C ATOM 176 C VAL A 12 -0.506 3.154 -1.565 1.00 0.00 C ATOM 177 O VAL A 12 -1.325 3.722 -2.292 1.00 0.00 O ATOM 178 CB VAL A 12 1.635 4.231 -2.399 1.00 0.00 C ATOM 179 CG1 VAL A 12 0.921 5.296 -3.221 1.00 0.00 C ATOM 180 CG2 VAL A 12 3.009 4.732 -1.986 1.00 0.00 C ATOM 0 H VAL A 12 2.331 2.433 -0.758 1.00 0.00 H new ATOM 0 HA VAL A 12 0.592 4.734 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 12 1.746 3.343 -3.022 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.529 5.555 -4.088 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.043 4.912 -3.555 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.765 6.184 -2.609 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.575 5.014 -2.874 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.899 5.599 -1.335 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.539 3.943 -1.453 1.00 0.00 H new ATOM 190 N GLY A 13 -0.713 1.936 -1.066 1.00 0.00 N ATOM 191 CA GLY A 13 -1.951 1.217 -1.302 1.00 0.00 C ATOM 192 C GLY A 13 -3.145 1.904 -0.667 1.00 0.00 C ATOM 193 O GLY A 13 -4.290 1.514 -0.895 1.00 0.00 O ATOM 0 H GLY A 13 -0.034 1.431 -0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.116 1.125 -2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.863 0.206 -0.905 1.00 0.00 H new ATOM 197 N LYS A 14 -2.875 2.933 0.138 1.00 0.00 N ATOM 198 CA LYS A 14 -3.923 3.767 0.711 1.00 0.00 C ATOM 199 C LYS A 14 -4.671 4.545 -0.377 1.00 0.00 C ATOM 200 O LYS A 14 -5.674 5.203 -0.098 1.00 0.00 O ATOM 201 CB LYS A 14 -3.316 4.722 1.750 1.00 0.00 C ATOM 202 CG LYS A 14 -2.264 5.694 1.202 1.00 0.00 C ATOM 203 CD LYS A 14 -2.882 6.847 0.419 1.00 0.00 C ATOM 204 CE LYS A 14 -3.675 7.783 1.319 1.00 0.00 C ATOM 205 NZ LYS A 14 -4.328 8.868 0.544 1.00 0.00 N ATOM 0 H LYS A 14 -1.930 3.207 0.407 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.649 3.122 1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.121 5.300 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.862 4.129 2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.679 6.094 2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.574 5.150 0.557 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.094 7.408 -0.084 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.536 6.450 -0.357 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.433 7.214 1.858 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.011 8.218 2.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.859 9.486 1.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.603 9.426 0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.980 8.453 -0.152 1.00 0.00 H new ATOM 219 N HIS A 15 -4.153 4.485 -1.609 1.00 0.00 N ATOM 220 CA HIS A 15 -4.773 5.143 -2.761 1.00 0.00 C ATOM 221 C HIS A 15 -6.228 4.720 -2.902 1.00 0.00 C ATOM 222 O HIS A 15 -7.055 5.472 -3.420 1.00 0.00 O ATOM 223 CB HIS A 15 -4.009 4.788 -4.043 1.00 0.00 C ATOM 224 CG HIS A 15 -4.518 5.469 -5.286 1.00 0.00 C ATOM 225 ND1 HIS A 15 -3.995 6.647 -5.775 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.498 5.113 -6.150 1.00 0.00 C ATOM 227 CE1 HIS A 15 -4.633 6.982 -6.882 1.00 0.00 C ATOM 228 NE2 HIS A 15 -5.549 6.068 -7.133 1.00 0.00 N ATOM 0 H HIS A 15 -3.295 3.981 -1.833 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.734 6.221 -2.602 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.959 5.046 -3.907 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.056 3.709 -4.191 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.125 4.237 -6.078 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.437 7.859 -7.482 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.190 6.071 -7.927 1.00 0.00 H new ATOM 237 N VAL A 16 -6.522 3.508 -2.452 1.00 0.00 N ATOM 238 CA VAL A 16 -7.874 2.990 -2.481 1.00 0.00 C ATOM 239 C VAL A 16 -8.798 3.877 -1.658 1.00 0.00 C ATOM 240 O VAL A 16 -9.617 4.610 -2.218 1.00 0.00 O ATOM 241 CB VAL A 16 -7.932 1.543 -1.947 1.00 0.00 C ATOM 242 CG1 VAL A 16 -9.332 0.965 -2.093 1.00 0.00 C ATOM 243 CG2 VAL A 16 -6.924 0.667 -2.670 1.00 0.00 C ATOM 0 H VAL A 16 -5.834 2.865 -2.061 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.205 2.987 -3.519 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.679 1.565 -0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.346 -0.055 -1.710 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.038 1.575 -1.529 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.616 0.961 -3.145 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.979 -0.349 -2.280 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -7.148 0.659 -3.737 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.920 1.062 -2.513 1.00 0.00 H new ATOM 253 N GLY A 17 -8.659 3.817 -0.338 1.00 0.00 N ATOM 254 CA GLY A 17 -9.547 4.557 0.550 1.00 0.00 C ATOM 255 C GLY A 17 -11.015 4.170 0.392 1.00 0.00 C ATOM 256 O GLY A 17 -11.889 4.758 1.034 1.00 0.00 O ATOM 0 H GLY A 17 -7.944 3.267 0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.242 4.387 1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.437 5.624 0.357 1.00 0.00 H new ATOM 260 N LYS A 18 -11.278 3.191 -0.475 1.00 0.00 N ATOM 261 CA LYS A 18 -12.635 2.723 -0.763 1.00 0.00 C ATOM 262 C LYS A 18 -13.497 3.850 -1.312 1.00 0.00 C ATOM 263 O LYS A 18 -14.359 4.381 -0.615 1.00 0.00 O ATOM 264 CB LYS A 18 -13.291 2.098 0.474 1.00 0.00 C ATOM 265 CG LYS A 18 -12.565 0.862 0.985 1.00 0.00 C ATOM 266 CD LYS A 18 -12.306 -0.139 -0.132 1.00 0.00 C ATOM 267 CE LYS A 18 -13.596 -0.645 -0.759 1.00 0.00 C ATOM 268 NZ LYS A 18 -13.329 -1.381 -2.021 1.00 0.00 N ATOM 0 H LYS A 18 -10.554 2.699 -0.999 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.555 1.948 -1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.330 2.842 1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.321 1.832 0.235 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.618 1.157 1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.158 0.389 1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.689 0.327 -0.900 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.740 -0.983 0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.113 -1.299 -0.056 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.260 0.196 -0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.227 -1.714 -2.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.858 -0.748 -2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.715 -2.197 -1.824 1.00 0.00 H new ATOM 282 N ALA A 19 -13.222 4.232 -2.562 1.00 0.00 N ATOM 283 CA ALA A 19 -13.962 5.290 -3.258 1.00 0.00 C ATOM 284 C ALA A 19 -13.795 6.647 -2.576 1.00 0.00 C ATOM 285 O ALA A 19 -14.394 7.638 -2.996 1.00 0.00 O ATOM 286 CB ALA A 19 -15.438 4.933 -3.373 1.00 0.00 C ATOM 0 H ALA A 19 -12.478 3.816 -3.122 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.541 5.370 -4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -15.966 5.732 -3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -15.545 4.004 -3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -15.861 4.807 -2.376 1.00 0.00 H new ATOM 292 N ALA A 20 -12.990 6.669 -1.512 1.00 0.00 N ATOM 293 CA ALA A 20 -12.734 7.874 -0.730 1.00 0.00 C ATOM 294 C ALA A 20 -13.996 8.291 -0.015 1.00 0.00 C ATOM 295 O ALA A 20 -14.131 9.437 0.421 1.00 0.00 O ATOM 296 CB ALA A 20 -12.210 9.007 -1.600 1.00 0.00 C ATOM 0 H ALA A 20 -12.496 5.845 -1.169 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.961 7.648 0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.031 9.887 -0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.277 8.701 -2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -12.946 9.246 -2.368 1.00 0.00 H new ATOM 302 N LEU A 21 -14.897 7.329 0.139 1.00 0.00 N ATOM 303 CA LEU A 21 -16.204 7.574 0.715 1.00 0.00 C ATOM 304 C LEU A 21 -16.075 8.002 2.168 1.00 0.00 C ATOM 305 O LEU A 21 -17.009 8.543 2.758 1.00 0.00 O ATOM 306 CB LEU A 21 -17.072 6.315 0.554 1.00 0.00 C ATOM 307 CG LEU A 21 -16.651 5.065 1.350 1.00 0.00 C ATOM 308 CD1 LEU A 21 -17.117 5.135 2.799 1.00 0.00 C ATOM 309 CD2 LEU A 21 -17.204 3.816 0.685 1.00 0.00 C ATOM 0 H LEU A 21 -14.738 6.359 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 21 -16.694 8.393 0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -18.093 6.569 0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -17.093 6.051 -0.503 1.00 0.00 H new ATOM 0 HG LEU A 21 -15.562 5.024 1.354 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -16.801 4.235 3.327 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -16.680 6.010 3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -18.204 5.210 2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -16.902 2.937 1.254 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -18.292 3.872 0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -16.815 3.742 -0.331 1.00 0.00 H new