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= -0.0901 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.390 -13.169 -1.593 1.00 0.00 N ATOM 112 CA VAL A 8 -5.353 -13.425 -2.594 1.00 0.00 C ATOM 113 C VAL A 8 -3.949 -13.267 -2.009 1.00 0.00 C ATOM 114 O VAL A 8 -2.991 -13.785 -2.581 1.00 0.00 O ATOM 115 CB VAL A 8 -5.562 -12.465 -3.773 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.475 -12.612 -4.832 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.910 -12.741 -4.441 1.00 0.00 C ATOM 0 HA VAL A 8 -5.437 -14.457 -2.934 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.526 -11.454 -3.366 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.664 -11.913 -5.647 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.503 -12.397 -4.388 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.480 -13.631 -5.219 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.049 -12.055 -5.276 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.931 -13.767 -4.807 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.711 -12.598 -3.716 1.00 0.00 H new ATOM 127 N LYS A 9 -3.792 -12.564 -0.883 1.00 0.00 N ATOM 128 CA LYS A 9 -2.466 -12.349 -0.303 1.00 0.00 C ATOM 129 C LYS A 9 -1.807 -13.652 0.145 1.00 0.00 C ATOM 130 O LYS A 9 -0.630 -13.646 0.502 1.00 0.00 O ATOM 131 CB LYS A 9 -2.510 -11.329 0.838 1.00 0.00 C ATOM 132 CG LYS A 9 -3.507 -11.735 1.925 1.00 0.00 C ATOM 133 CD LYS A 9 -3.495 -10.753 3.100 1.00 0.00 C ATOM 134 CE LYS A 9 -2.128 -10.733 3.787 1.00 0.00 C ATOM 135 NZ LYS A 9 -2.135 -9.825 4.952 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.558 -12.139 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.844 -11.936 -1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.516 -11.229 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.783 -10.351 0.441 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.510 -11.782 1.500 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.266 -12.735 2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.741 -9.753 2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.263 -11.034 3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.863 -11.740 4.108 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.365 -10.414 3.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.197 -9.829 5.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.365 -8.860 4.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.848 -10.146 5.638 1.00 0.00 H new ATOM 149 N LYS A 10 -2.538 -14.771 0.137 1.00 0.00 N ATOM 150 CA LYS A 10 -1.951 -16.072 0.437 1.00 0.00 C ATOM 151 C LYS A 10 -0.947 -16.461 -0.647 1.00 0.00 C ATOM 152 O LYS A 10 -0.074 -17.294 -0.410 1.00 0.00 O ATOM 153 CB LYS A 10 -3.063 -17.122 0.547 1.00 0.00 C ATOM 154 CG LYS A 10 -3.759 -17.368 -0.789 1.00 0.00 C ATOM 155 CD LYS A 10 -4.941 -18.311 -0.565 1.00 0.00 C ATOM 156 CE LYS A 10 -5.850 -18.237 -1.782 1.00 0.00 C ATOM 157 NZ LYS A 10 -7.010 -19.135 -1.646 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.536 -14.798 -0.074 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.421 -16.019 1.388 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.641 -18.058 0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.798 -16.795 1.283 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.104 -16.425 -1.214 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.060 -17.803 -1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.589 -19.332 -0.416 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.487 -18.028 0.335 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.196 -17.212 -1.917 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.285 -18.503 -2.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.609 -19.060 -2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.680 -20.116 -1.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.562 -18.865 -0.807 1.00 0.00 H new ATOM 171 N LEU A 11 -1.070 -15.855 -1.832 1.00 0.00 N ATOM 172 CA LEU A 11 -0.134 -16.064 -2.923 1.00 0.00 C ATOM 173 C LEU A 11 0.885 -14.927 -2.965 1.00 0.00 C ATOM 174 O LEU A 11 2.069 -15.162 -3.197 1.00 0.00 O ATOM 175 CB LEU A 11 -0.923 -16.158 -4.235 1.00 0.00 C ATOM 176 CG LEU A 11 -0.016 -16.262 -5.463 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.836 -17.529 -5.410 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.879 -16.294 -6.719 1.00 0.00 C ATOM 0 H LEU A 11 -1.825 -15.206 -2.055 1.00 0.00 H new ATOM 0 HA LEU A 11 0.418 -16.992 -2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.579 -17.028 -4.198 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.562 -15.281 -4.334 1.00 0.00 H new ATOM 0 HG LEU A 11 0.648 -15.398 -5.478 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.471 -17.578 -6.295 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.460 -17.511 -4.516 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.186 -18.404 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.239 -16.368 -7.598 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.545 -17.156 -6.681 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.471 -15.381 -6.777 1.00 0.00 H new ATOM 190 N THR A 12 0.432 -13.688 -2.742 1.00 0.00 N ATOM 191 CA THR A 12 1.323 -12.534 -2.764 1.00 0.00 C ATOM 192 C THR A 12 2.342 -12.497 -1.629 1.00 0.00 C ATOM 193 O THR A 12 3.395 -11.881 -1.779 1.00 0.00 O ATOM 194 CB THR A 12 0.570 -11.207 -2.915 1.00 0.00 C ATOM 195 OG1 THR A 12 0.232 -10.709 -1.639 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.700 -11.345 -3.754 1.00 0.00 C ATOM 0 H THR A 12 -0.544 -13.464 -2.545 1.00 0.00 H new ATOM 0 HA THR A 12 1.917 -12.669 -3.668 1.00 0.00 H new ATOM 0 HB THR A 12 1.234 -10.516 -3.435 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.248 -9.860 -1.736 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.194 -10.376 -3.829 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.440 -11.698 -4.752 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.373 -12.060 -3.280 1.00 0.00 H new ATOM 204 N LYS A 13 2.048 -13.153 -0.502 1.00 0.00 N ATOM 205 CA LYS A 13 2.989 -13.239 0.605 1.00 0.00 C ATOM 206 C LYS A 13 4.165 -14.142 0.243 1.00 0.00 C ATOM 207 O LYS A 13 5.274 -13.935 0.730 1.00 0.00 O ATOM 208 CB LYS A 13 2.247 -13.758 1.840 1.00 0.00 C ATOM 209 CG LYS A 13 3.190 -13.914 3.036 1.00 0.00 C ATOM 210 CD LYS A 13 2.390 -14.316 4.276 1.00 0.00 C ATOM 211 CE LYS A 13 3.332 -14.485 5.468 1.00 0.00 C ATOM 212 NZ LYS A 13 2.590 -14.883 6.677 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.162 -13.631 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 13 3.397 -12.252 0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.441 -13.070 2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.785 -14.719 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.946 -14.669 2.819 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.718 -12.978 3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.640 -13.557 4.498 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.855 -15.247 4.089 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.086 -15.237 5.236 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.861 -13.550 5.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.253 -14.991 7.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.887 -14.152 6.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.106 -15.787 6.505 1.00 0.00 H new ATOM 226 N ALA A 14 3.929 -15.141 -0.611 1.00 0.00 N ATOM 227 CA ALA A 14 4.995 -16.010 -1.083 1.00 0.00 C ATOM 228 C ALA A 14 5.804 -15.314 -2.176 1.00 0.00 C ATOM 229 O ALA A 14 7.021 -15.452 -2.224 1.00 0.00 O ATOM 230 CB ALA A 14 4.387 -17.305 -1.619 1.00 0.00 C ATOM 0 H ALA A 14 3.007 -15.363 -0.986 1.00 0.00 H new ATOM 0 HA ALA A 14 5.666 -16.239 -0.255 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.182 -17.960 -1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.834 -17.804 -0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.711 -17.076 -2.442 1.00 0.00 H new ATOM 236 N ILE A 15 5.126 -14.568 -3.054 1.00 0.00 N ATOM 237 CA ILE A 15 5.782 -13.840 -4.131 1.00 0.00 C ATOM 238 C ILE A 15 6.643 -12.718 -3.559 1.00 0.00 C ATOM 239 O ILE A 15 7.663 -12.360 -4.146 1.00 0.00 O ATOM 240 CB ILE A 15 4.715 -13.300 -5.094 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.048 -14.469 -5.828 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.323 -12.318 -6.102 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.750 -14.032 -6.511 1.00 0.00 C ATOM 0 H ILE A 15 4.112 -14.456 -3.034 1.00 0.00 H new ATOM 0 HA ILE A 15 6.442 -14.507 -4.685 1.00 0.00 H new ATOM 0 HB ILE A 15 3.967 -12.760 -4.514 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.735 -14.872 -6.572 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.837 -15.271 -5.121 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.543 -11.953 -6.770 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.767 -11.477 -5.569 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.092 -12.825 -6.685 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.303 -14.885 -7.022 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.055 -13.652 -5.762 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.967 -13.247 -7.236 1.00 0.00 H new ATOM 255 N LEU A 16 6.238 -12.166 -2.409 1.00 0.00 N ATOM 256 CA LEU A 16 6.971 -11.098 -1.745 1.00 0.00 C ATOM 257 C LEU A 16 8.357 -11.568 -1.306 1.00 0.00 C ATOM 258 O LEU A 16 9.258 -10.750 -1.125 1.00 0.00 O ATOM 259 CB LEU A 16 6.128 -10.620 -0.555 1.00 0.00 C ATOM 260 CG LEU A 16 6.803 -9.528 0.285 1.00 0.00 C ATOM 261 CD1 LEU A 16 7.036 -8.266 -0.544 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.887 -9.182 1.456 1.00 0.00 C ATOM 0 H LEU A 16 5.391 -12.452 -1.918 1.00 0.00 H new ATOM 0 HA LEU A 16 7.136 -10.269 -2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.175 -10.243 -0.926 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.906 -11.473 0.086 1.00 0.00 H new ATOM 0 HG LEU A 16 7.766 -9.898 0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.516 -7.508 0.075 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.678 -8.501 -1.392 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.080 -7.887 -0.907 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.352 -8.406 2.065 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.931 -8.821 1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.723 -10.071 2.065 1.00 0.00 H new ATOM 274 N ALA A 17 8.535 -12.884 -1.137 1.00 0.00 N ATOM 275 CA ALA A 17 9.821 -13.461 -0.780 1.00 0.00 C ATOM 276 C ALA A 17 10.636 -13.809 -2.027 1.00 0.00 C ATOM 277 O ALA A 17 11.855 -13.958 -1.941 1.00 0.00 O ATOM 278 CB ALA A 17 9.581 -14.715 0.054 1.00 0.00 C ATOM 0 H ALA A 17 7.789 -13.571 -1.245 1.00 0.00 H new ATOM 0 HA ALA A 17 10.390 -12.731 -0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.538 -15.158 0.329 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.031 -14.451 0.957 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.002 -15.433 -0.527 1.00 0.00 H new ATOM 284 N VAL A 18 9.978 -13.943 -3.181 1.00 0.00 N ATOM 285 CA VAL A 18 10.650 -14.298 -4.428 1.00 0.00 C ATOM 286 C VAL A 18 11.295 -13.061 -5.045 1.00 0.00 C ATOM 287 O VAL A 18 12.420 -13.140 -5.538 1.00 0.00 O ATOM 288 CB VAL A 18 9.631 -14.899 -5.398 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.244 -15.130 -6.778 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.132 -16.238 -4.854 1.00 0.00 C ATOM 0 H VAL A 18 8.971 -13.809 -3.275 1.00 0.00 H new ATOM 0 HA VAL A 18 11.430 -15.031 -4.223 1.00 0.00 H new ATOM 0 HB VAL A 18 8.806 -14.193 -5.494 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.493 -15.558 -7.443 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.591 -14.180 -7.186 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.086 -15.817 -6.692 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.406 -16.664 -5.547 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.973 -16.922 -4.743 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.660 -16.083 -3.884 1.00 0.00 H new