USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.469 -13.375 -1.378 1.00 0.00 N ATOM 112 CA VAL A 8 -5.417 -13.595 -2.366 1.00 0.00 C ATOM 113 C VAL A 8 -4.011 -13.255 -1.871 1.00 0.00 C ATOM 114 O VAL A 8 -3.030 -13.592 -2.531 1.00 0.00 O ATOM 115 CB VAL A 8 -5.760 -12.873 -3.676 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.905 -13.385 -4.837 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.229 -13.094 -4.040 1.00 0.00 C ATOM 0 HA VAL A 8 -5.386 -14.668 -2.553 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.561 -11.813 -3.516 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.174 -12.852 -5.749 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.851 -13.216 -4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.080 -14.452 -4.975 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.455 -12.575 -4.972 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.417 -14.161 -4.164 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.864 -12.704 -3.244 1.00 0.00 H new ATOM 127 N LYS A 9 -3.877 -12.595 -0.715 1.00 0.00 N ATOM 128 CA LYS A 9 -2.551 -12.308 -0.172 1.00 0.00 C ATOM 129 C LYS A 9 -1.812 -13.606 0.141 1.00 0.00 C ATOM 130 O LYS A 9 -0.600 -13.591 0.349 1.00 0.00 O ATOM 131 CB LYS A 9 -2.650 -11.427 1.075 1.00 0.00 C ATOM 132 CG LYS A 9 -3.368 -10.110 0.794 1.00 0.00 C ATOM 133 CD LYS A 9 -3.374 -9.268 2.068 1.00 0.00 C ATOM 134 CE LYS A 9 -4.247 -8.043 1.840 1.00 0.00 C ATOM 135 NZ LYS A 9 -4.273 -7.171 3.030 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.655 -12.257 -0.149 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.984 -11.761 -0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.180 -11.968 1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.648 -11.220 1.452 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.867 -9.572 -0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.389 -10.300 0.463 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.755 -9.853 2.905 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.359 -8.966 2.326 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.872 -7.482 0.984 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.262 -8.358 1.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.877 -6.345 2.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.653 -7.701 3.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.307 -6.852 3.248 1.00 0.00 H new ATOM 149 N LYS A 10 -2.531 -14.735 0.177 1.00 0.00 N ATOM 150 CA LYS A 10 -1.939 -16.052 0.358 1.00 0.00 C ATOM 151 C LYS A 10 -0.955 -16.354 -0.769 1.00 0.00 C ATOM 152 O LYS A 10 0.032 -17.059 -0.556 1.00 0.00 O ATOM 153 CB LYS A 10 -3.084 -17.071 0.377 1.00 0.00 C ATOM 154 CG LYS A 10 -2.585 -18.516 0.354 1.00 0.00 C ATOM 155 CD LYS A 10 -3.765 -19.489 0.373 1.00 0.00 C ATOM 156 CE LYS A 10 -4.647 -19.303 -0.866 1.00 0.00 C ATOM 157 NZ LYS A 10 -5.747 -20.285 -0.888 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.546 -14.753 0.080 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.380 -16.099 1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.690 -16.914 1.269 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.732 -16.900 -0.483 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.981 -18.685 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.941 -18.699 1.214 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.396 -20.514 0.411 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.358 -19.330 1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.057 -18.293 -0.876 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.042 -19.410 -1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.328 -20.136 -1.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.353 -21.247 -0.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.337 -20.165 -0.040 1.00 0.00 H new ATOM 171 N LEU A 11 -1.224 -15.815 -1.961 1.00 0.00 N ATOM 172 CA LEU A 11 -0.333 -15.963 -3.098 1.00 0.00 C ATOM 173 C LEU A 11 0.758 -14.904 -3.057 1.00 0.00 C ATOM 174 O LEU A 11 1.916 -15.195 -3.348 1.00 0.00 O ATOM 175 CB LEU A 11 -1.141 -15.793 -4.387 1.00 0.00 C ATOM 176 CG LEU A 11 -2.045 -16.988 -4.681 1.00 0.00 C ATOM 177 CD1 LEU A 11 -2.810 -16.683 -5.963 1.00 0.00 C ATOM 178 CD2 LEU A 11 -1.219 -18.260 -4.887 1.00 0.00 C ATOM 0 H LEU A 11 -2.062 -15.268 -2.157 1.00 0.00 H new ATOM 0 HA LEU A 11 0.128 -16.950 -3.063 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.750 -14.892 -4.312 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.457 -15.647 -5.223 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.720 -17.151 -3.841 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.467 -17.519 -6.202 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.406 -15.781 -5.825 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.105 -16.530 -6.780 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.886 -19.097 -5.095 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.539 -18.120 -5.727 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.643 -18.470 -3.986 1.00 0.00 H new ATOM 190 N THR A 12 0.398 -13.670 -2.694 1.00 0.00 N ATOM 191 CA THR A 12 1.360 -12.583 -2.723 1.00 0.00 C ATOM 192 C THR A 12 2.447 -12.650 -1.654 1.00 0.00 C ATOM 193 O THR A 12 3.578 -12.246 -1.908 1.00 0.00 O ATOM 194 CB THR A 12 0.684 -11.211 -2.792 1.00 0.00 C ATOM 195 OG1 THR A 12 0.384 -10.756 -1.493 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.592 -11.241 -3.629 1.00 0.00 C ATOM 0 H THR A 12 -0.538 -13.409 -2.383 1.00 0.00 H new ATOM 0 HA THR A 12 1.902 -12.726 -3.658 1.00 0.00 H new ATOM 0 HB THR A 12 1.384 -10.528 -3.274 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.047 -9.877 -1.545 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.037 -10.246 -3.650 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.353 -11.553 -4.646 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.299 -11.945 -3.190 1.00 0.00 H new ATOM 204 N LYS A 13 2.124 -13.161 -0.459 1.00 0.00 N ATOM 205 CA LYS A 13 3.111 -13.282 0.605 1.00 0.00 C ATOM 206 C LYS A 13 4.229 -14.244 0.223 1.00 0.00 C ATOM 207 O LYS A 13 5.323 -14.168 0.782 1.00 0.00 O ATOM 208 CB LYS A 13 2.435 -13.721 1.903 1.00 0.00 C ATOM 209 CG LYS A 13 1.612 -12.579 2.497 1.00 0.00 C ATOM 210 CD LYS A 13 0.889 -13.058 3.752 1.00 0.00 C ATOM 211 CE LYS A 13 0.108 -11.900 4.374 1.00 0.00 C ATOM 212 NZ LYS A 13 -0.590 -12.317 5.604 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.192 -13.493 -0.212 1.00 0.00 H new ATOM 0 HA LYS A 13 3.564 -12.303 0.759 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.790 -14.579 1.711 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.189 -14.044 2.621 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.262 -11.739 2.740 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.889 -12.221 1.764 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.211 -13.874 3.503 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.609 -13.450 4.470 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.790 -11.081 4.602 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.617 -11.521 3.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.110 -11.508 6.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.258 -13.082 5.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.105 -12.656 6.300 1.00 0.00 H new ATOM 226 N ALA A 14 3.965 -15.143 -0.728 1.00 0.00 N ATOM 227 CA ALA A 14 4.985 -16.043 -1.246 1.00 0.00 C ATOM 228 C ALA A 14 5.796 -15.365 -2.352 1.00 0.00 C ATOM 229 O ALA A 14 6.978 -15.664 -2.514 1.00 0.00 O ATOM 230 CB ALA A 14 4.304 -17.304 -1.781 1.00 0.00 C ATOM 0 H ALA A 14 3.046 -15.263 -1.154 1.00 0.00 H new ATOM 0 HA ALA A 14 5.674 -16.308 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.058 -17.987 -2.172 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.756 -17.792 -0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.611 -17.033 -2.578 1.00 0.00 H new ATOM 236 N ILE A 15 5.175 -14.458 -3.113 1.00 0.00 N ATOM 237 CA ILE A 15 5.842 -13.774 -4.216 1.00 0.00 C ATOM 238 C ILE A 15 6.753 -12.665 -3.696 1.00 0.00 C ATOM 239 O ILE A 15 7.835 -12.456 -4.242 1.00 0.00 O ATOM 240 CB ILE A 15 4.787 -13.229 -5.184 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.110 -14.406 -5.897 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.426 -12.286 -6.208 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.919 -13.959 -6.741 1.00 0.00 C ATOM 0 H ILE A 15 4.202 -14.181 -2.980 1.00 0.00 H new ATOM 0 HA ILE A 15 6.475 -14.481 -4.752 1.00 0.00 H new ATOM 0 HB ILE A 15 4.044 -12.662 -4.623 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.837 -14.909 -6.535 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.777 -15.134 -5.157 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.659 -11.911 -6.885 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.893 -11.449 -5.690 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.181 -12.827 -6.779 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.471 -14.826 -7.227 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.179 -13.480 -6.101 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.255 -13.252 -7.499 1.00 0.00 H new ATOM 255 N LEU A 16 6.334 -11.947 -2.650 1.00 0.00 N ATOM 256 CA LEU A 16 7.146 -10.886 -2.074 1.00 0.00 C ATOM 257 C LEU A 16 8.398 -11.470 -1.420 1.00 0.00 C ATOM 258 O LEU A 16 9.339 -10.733 -1.139 1.00 0.00 O ATOM 259 CB LEU A 16 6.322 -10.102 -1.048 1.00 0.00 C ATOM 260 CG LEU A 16 5.604 -8.900 -1.676 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.538 -9.306 -2.692 1.00 0.00 C ATOM 262 CD2 LEU A 16 4.926 -8.099 -0.569 1.00 0.00 C ATOM 0 H LEU A 16 5.435 -12.086 -2.188 1.00 0.00 H new ATOM 0 HA LEU A 16 7.459 -10.208 -2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.586 -10.765 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.976 -9.755 -0.248 1.00 0.00 H new ATOM 0 HG LEU A 16 6.358 -8.314 -2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.066 -8.413 -3.101 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.002 -9.873 -3.499 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.784 -9.923 -2.202 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.412 -7.241 -1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.204 -8.731 -0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.677 -7.751 0.140 1.00 0.00 H new ATOM 274 N ALA A 17 8.419 -12.786 -1.180 1.00 0.00 N ATOM 275 CA ALA A 17 9.587 -13.465 -0.643 1.00 0.00 C ATOM 276 C ALA A 17 10.536 -13.898 -1.762 1.00 0.00 C ATOM 277 O ALA A 17 11.717 -14.124 -1.508 1.00 0.00 O ATOM 278 CB ALA A 17 9.129 -14.684 0.155 1.00 0.00 C ATOM 0 H ALA A 17 7.625 -13.402 -1.355 1.00 0.00 H new ATOM 0 HA ALA A 17 10.129 -12.776 0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.999 -15.200 0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.483 -14.362 0.972 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.578 -15.361 -0.498 1.00 0.00 H new ATOM 284 N VAL A 18 10.029 -14.015 -2.996 1.00 0.00 N ATOM 285 CA VAL A 18 10.835 -14.439 -4.133 1.00 0.00 C ATOM 286 C VAL A 18 11.548 -13.221 -4.717 1.00 0.00 C ATOM 287 O VAL A 18 12.661 -13.350 -5.228 1.00 0.00 O ATOM 288 CB VAL A 18 9.916 -15.082 -5.179 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.622 -15.268 -6.523 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.463 -16.457 -4.683 1.00 0.00 C ATOM 0 H VAL A 18 9.055 -13.819 -3.227 1.00 0.00 H new ATOM 0 HA VAL A 18 11.583 -15.169 -3.823 1.00 0.00 H new ATOM 0 HB VAL A 18 9.066 -14.414 -5.321 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.935 -15.726 -7.234 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.944 -14.298 -6.902 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.491 -15.912 -6.391 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.810 -16.915 -5.426 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.335 -17.092 -4.526 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.922 -16.345 -3.744 1.00 0.00 H new