USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 Set 1.1: A 18 LYS NZ :NH3+ 154:sc= -0.352 (180deg=-0.15) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 179:sc= -1.37 (180deg=-1.35) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N VAL A 9 2.500 2.220 0.093 1.00 0.00 N ATOM 124 CA VAL A 9 1.563 2.106 -1.015 1.00 0.00 C ATOM 125 C VAL A 9 0.954 0.714 -1.035 1.00 0.00 C ATOM 126 O VAL A 9 -0.250 0.553 -1.234 1.00 0.00 O ATOM 127 CB VAL A 9 2.239 2.387 -2.368 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.206 2.380 -3.487 1.00 0.00 C ATOM 129 CG2 VAL A 9 2.990 3.711 -2.324 1.00 0.00 C ATOM 0 HA VAL A 9 0.784 2.854 -0.865 1.00 0.00 H new ATOM 0 HB VAL A 9 2.962 1.597 -2.569 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.699 2.580 -4.438 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.721 1.405 -3.528 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.458 3.150 -3.297 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.462 3.894 -3.289 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.292 4.518 -2.103 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.755 3.670 -1.548 1.00 0.00 H new ATOM 139 N GLY A 10 1.791 -0.292 -0.798 1.00 0.00 N ATOM 140 CA GLY A 10 1.310 -1.657 -0.764 1.00 0.00 C ATOM 141 C GLY A 10 0.322 -1.855 0.363 1.00 0.00 C ATOM 142 O GLY A 10 -0.570 -2.699 0.283 1.00 0.00 O ATOM 0 H GLY A 10 2.791 -0.184 -0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.837 -1.904 -1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.151 -2.340 -0.640 1.00 0.00 H new ATOM 146 N SER A 11 0.477 -1.050 1.412 1.00 0.00 N ATOM 147 CA SER A 11 -0.411 -1.110 2.562 1.00 0.00 C ATOM 148 C SER A 11 -1.685 -0.335 2.262 1.00 0.00 C ATOM 149 O SER A 11 -2.792 -0.806 2.524 1.00 0.00 O ATOM 150 CB SER A 11 0.276 -0.538 3.804 1.00 0.00 C ATOM 151 OG SER A 11 1.078 -1.518 4.440 1.00 0.00 O ATOM 0 H SER A 11 1.213 -0.348 1.486 1.00 0.00 H new ATOM 0 HA SER A 11 -0.661 -2.152 2.761 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.894 0.315 3.522 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.476 -0.170 4.502 1.00 0.00 H new ATOM 0 HG SER A 11 1.507 -1.127 5.230 1.00 0.00 H new ATOM 157 N ALA A 12 -1.515 0.847 1.676 1.00 0.00 N ATOM 158 CA ALA A 12 -2.646 1.681 1.302 1.00 0.00 C ATOM 159 C ALA A 12 -3.377 1.060 0.121 1.00 0.00 C ATOM 160 O ALA A 12 -4.522 1.400 -0.178 1.00 0.00 O ATOM 161 CB ALA A 12 -2.184 3.093 0.971 1.00 0.00 C ATOM 0 H ALA A 12 -0.604 1.246 1.451 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.334 1.743 2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.045 3.702 0.694 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.696 3.530 1.842 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.480 3.060 0.140 1.00 0.00 H new ATOM 167 N LEU A 13 -2.690 0.138 -0.534 1.00 0.00 N ATOM 168 CA LEU A 13 -3.223 -0.573 -1.682 1.00 0.00 C ATOM 169 C LEU A 13 -4.276 -1.585 -1.248 1.00 0.00 C ATOM 170 O LEU A 13 -5.209 -1.885 -1.993 1.00 0.00 O ATOM 171 CB LEU A 13 -2.085 -1.270 -2.413 1.00 0.00 C ATOM 172 CG LEU A 13 -1.486 -0.484 -3.579 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.215 -1.155 -4.077 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.497 -0.350 -4.708 1.00 0.00 C ATOM 0 H LEU A 13 -1.741 -0.139 -0.282 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.701 0.140 -2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.293 -1.487 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.447 -2.227 -2.788 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.232 0.515 -3.226 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.198 -0.582 -4.907 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.514 -1.199 -3.268 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.445 -2.166 -4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.053 0.212 -5.529 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.783 -1.341 -5.060 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.381 0.175 -4.345 1.00 0.00 H new ATOM 186 N GLY A 14 -4.130 -2.091 -0.028 1.00 0.00 N ATOM 187 CA GLY A 14 -5.086 -3.041 0.499 1.00 0.00 C ATOM 188 C GLY A 14 -6.221 -2.330 1.195 1.00 0.00 C ATOM 189 O GLY A 14 -7.338 -2.839 1.279 1.00 0.00 O ATOM 0 H GLY A 14 -3.364 -1.858 0.605 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.478 -3.656 -0.311 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.589 -3.714 1.198 1.00 0.00 H new ATOM 193 N GLY A 15 -5.920 -1.137 1.691 1.00 0.00 N ATOM 194 CA GLY A 15 -6.909 -0.342 2.375 1.00 0.00 C ATOM 195 C GLY A 15 -7.875 0.336 1.423 1.00 0.00 C ATOM 196 O GLY A 15 -9.045 0.515 1.746 1.00 0.00 O ATOM 0 H GLY A 15 -4.998 -0.706 1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.468 -0.977 3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.407 0.415 2.977 1.00 0.00 H new ATOM 200 N LEU A 16 -7.391 0.714 0.243 1.00 0.00 N ATOM 201 CA LEU A 16 -8.229 1.373 -0.742 1.00 0.00 C ATOM 202 C LEU A 16 -9.112 0.365 -1.456 1.00 0.00 C ATOM 203 O LEU A 16 -10.217 0.682 -1.894 1.00 0.00 O ATOM 204 CB LEU A 16 -7.367 2.122 -1.761 1.00 0.00 C ATOM 205 CG LEU A 16 -8.149 2.913 -2.811 1.00 0.00 C ATOM 206 CD1 LEU A 16 -8.829 4.117 -2.177 1.00 0.00 C ATOM 207 CD2 LEU A 16 -7.229 3.350 -3.942 1.00 0.00 C ATOM 0 H LEU A 16 -6.424 0.574 -0.050 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.865 2.088 -0.221 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.711 2.808 -1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.727 1.403 -2.272 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.921 2.265 -3.227 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.380 4.667 -2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.519 3.780 -1.403 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.076 4.768 -1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.801 3.911 -4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.435 3.981 -3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.791 2.471 -4.415 1.00 0.00 H new ATOM 219 N LEU A 17 -8.604 -0.854 -1.572 1.00 0.00 N ATOM 220 CA LEU A 17 -9.317 -1.921 -2.232 1.00 0.00 C ATOM 221 C LEU A 17 -10.404 -2.488 -1.338 1.00 0.00 C ATOM 222 O LEU A 17 -11.349 -3.119 -1.809 1.00 0.00 O ATOM 223 CB LEU A 17 -8.351 -3.022 -2.698 1.00 0.00 C ATOM 224 CG LEU A 17 -7.945 -4.059 -1.645 1.00 0.00 C ATOM 225 CD1 LEU A 17 -9.068 -5.059 -1.405 1.00 0.00 C ATOM 226 CD2 LEU A 17 -6.677 -4.780 -2.079 1.00 0.00 C ATOM 0 H LEU A 17 -7.689 -1.123 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.800 -1.504 -3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.809 -3.547 -3.536 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.446 -2.546 -3.076 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.750 -3.537 -0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.755 -5.784 -0.654 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.955 -4.532 -1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.299 -5.577 -2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.399 -5.514 -1.323 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.853 -5.286 -3.028 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.870 -4.057 -2.197 1.00 0.00 H new ATOM 238 N LYS A 18 -10.248 -2.285 -0.038 1.00 0.00 N ATOM 239 CA LYS A 18 -11.194 -2.800 0.920 1.00 0.00 C ATOM 240 C LYS A 18 -12.598 -2.254 0.661 1.00 0.00 C ATOM 241 O LYS A 18 -13.564 -3.014 0.605 1.00 0.00 O ATOM 242 CB LYS A 18 -10.700 -2.510 2.352 1.00 0.00 C ATOM 243 CG LYS A 18 -11.579 -1.575 3.170 1.00 0.00 C ATOM 244 CD LYS A 18 -10.788 -0.419 3.757 1.00 0.00 C ATOM 245 CE LYS A 18 -11.250 0.907 3.178 1.00 0.00 C ATOM 246 NZ LYS A 18 -12.279 1.560 4.036 1.00 0.00 N ATOM 0 H LYS A 18 -9.471 -1.765 0.371 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.264 -3.882 0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.610 -3.456 2.886 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.700 -2.081 2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.378 -1.185 2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.054 -2.136 3.975 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.905 -0.407 4.841 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.727 -0.559 3.552 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.394 1.573 3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.659 0.745 2.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.253 2.589 3.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.221 1.198 3.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.082 1.350 5.035 1.00 0.00 H new ATOM 260 N LYS A 19 -12.706 -0.937 0.497 1.00 0.00 N ATOM 261 CA LYS A 19 -13.999 -0.309 0.240 1.00 0.00 C ATOM 262 C LYS A 19 -14.263 -0.176 -1.257 1.00 0.00 C ATOM 263 O LYS A 19 -15.374 0.147 -1.678 1.00 0.00 O ATOM 264 CB LYS A 19 -14.076 1.057 0.935 1.00 0.00 C ATOM 265 CG LYS A 19 -13.754 2.241 0.039 1.00 0.00 C ATOM 266 CD LYS A 19 -12.415 2.077 -0.661 1.00 0.00 C ATOM 267 CE LYS A 19 -11.239 2.415 0.237 1.00 0.00 C ATOM 268 NZ LYS A 19 -11.609 3.323 1.360 1.00 0.00 N ATOM 0 H LYS A 19 -11.920 -0.289 0.537 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.776 -0.951 0.653 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.079 1.187 1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.387 1.060 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.541 2.356 -0.706 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.743 3.154 0.634 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.316 1.049 -1.011 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.390 2.718 -1.542 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.822 1.494 0.644 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.456 2.883 -0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.772 3.506 1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.966 4.222 0.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.348 2.876 1.939 1.00 0.00 H new ATOM 282 N ILE A 20 -13.223 -0.402 -2.051 1.00 0.00 N ATOM 283 CA ILE A 20 -13.320 -0.284 -3.497 1.00 0.00 C ATOM 284 C ILE A 20 -14.500 -1.084 -4.051 1.00 0.00 C ATOM 285 O ILE A 20 -14.618 -2.279 -3.708 1.00 0.00 O ATOM 286 CB ILE A 20 -12.004 -0.726 -4.178 1.00 0.00 C ATOM 287 CG1 ILE A 20 -11.802 0.037 -5.491 1.00 0.00 C ATOM 288 CG2 ILE A 20 -11.974 -2.234 -4.414 1.00 0.00 C ATOM 289 CD1 ILE A 20 -12.748 -0.382 -6.596 1.00 0.00 C ATOM 290 OXT ILE A 20 -15.298 -0.506 -4.818 1.00 0.00 O ATOM 0 H ILE A 20 -12.299 -0.669 -1.713 1.00 0.00 H new ATOM 0 HA ILE A 20 -13.493 0.768 -3.724 1.00 0.00 H new ATOM 0 HB ILE A 20 -11.180 -0.486 -3.506 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.928 1.103 -5.303 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.776 -0.108 -5.830 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.035 -2.509 -4.894 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -12.059 -2.753 -3.459 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.807 -2.518 -5.057 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -12.542 0.203 -7.492 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -12.607 -1.441 -6.814 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -13.777 -0.211 -6.279 1.00 0.00 H new