USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 88 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 12 LYS NZ :NH3+ -137:sc= -0.615 (180deg=-2.46!) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.367 X(o=-0.98,f=-1) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.0293 (180deg=-0.0907) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.015 0.377 2.184 1.00 0.00 N ATOM 200 CA GLY A 11 1.922 1.263 2.969 1.00 0.00 C ATOM 201 C GLY A 11 3.258 0.558 3.129 1.00 0.00 C ATOM 202 O GLY A 11 4.314 1.141 2.995 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.055 2.217 2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.488 1.481 3.945 1.00 0.00 H new ATOM 206 N LYS A 12 3.204 -0.709 3.394 1.00 0.00 N ATOM 207 CA LYS A 12 4.458 -1.499 3.542 1.00 0.00 C ATOM 208 C LYS A 12 5.103 -1.690 2.164 1.00 0.00 C ATOM 209 O LYS A 12 6.176 -2.241 2.037 1.00 0.00 O ATOM 210 CB LYS A 12 4.020 -2.842 4.133 1.00 0.00 C ATOM 211 CG LYS A 12 4.293 -2.856 5.641 1.00 0.00 C ATOM 212 CD LYS A 12 4.379 -4.304 6.133 1.00 0.00 C ATOM 213 CE LYS A 12 5.721 -4.532 6.838 1.00 0.00 C ATOM 214 NZ LYS A 12 6.750 -4.039 5.879 1.00 0.00 N ATOM 0 H LYS A 12 2.342 -1.240 3.516 1.00 0.00 H new ATOM 0 HA LYS A 12 5.194 -1.009 4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.959 -3.005 3.944 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.558 -3.656 3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.224 -2.332 5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.499 -2.328 6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.557 -4.515 6.817 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.278 -4.990 5.292 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.768 -3.988 7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.871 -5.586 7.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.546 -4.708 5.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.330 -3.958 4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.093 -3.107 6.187 1.00 0.00 H new ATOM 228 N PHE A 13 4.451 -1.225 1.132 1.00 0.00 N ATOM 229 CA PHE A 13 5.014 -1.354 -0.242 1.00 0.00 C ATOM 230 C PHE A 13 6.165 -0.381 -0.412 1.00 0.00 C ATOM 231 O PHE A 13 7.240 -0.722 -0.862 1.00 0.00 O ATOM 232 CB PHE A 13 3.870 -0.949 -1.166 1.00 0.00 C ATOM 233 CG PHE A 13 4.203 -1.315 -2.590 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.450 -2.648 -2.932 1.00 0.00 C ATOM 235 CD2 PHE A 13 4.274 -0.315 -3.568 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.765 -2.984 -4.254 1.00 0.00 C ATOM 237 CE2 PHE A 13 4.590 -0.650 -4.889 1.00 0.00 C ATOM 238 CZ PHE A 13 4.837 -1.985 -5.232 1.00 0.00 C ATOM 0 H PHE A 13 3.546 -0.758 1.183 1.00 0.00 H new ATOM 0 HA PHE A 13 5.387 -2.357 -0.448 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.950 -1.447 -0.859 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.692 0.124 -1.090 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.398 -3.418 -2.177 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.085 0.715 -3.302 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.952 -4.014 -4.519 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.643 0.121 -5.644 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.083 -2.244 -6.251 1.00 0.00 H new ATOM 248 N LEU A 14 5.922 0.836 -0.057 1.00 0.00 N ATOM 249 CA LEU A 14 6.974 1.883 -0.189 1.00 0.00 C ATOM 250 C LEU A 14 8.281 1.406 0.441 1.00 0.00 C ATOM 251 O LEU A 14 9.348 1.896 0.129 1.00 0.00 O ATOM 252 CB LEU A 14 6.431 3.105 0.554 1.00 0.00 C ATOM 253 CG LEU A 14 5.628 3.995 -0.402 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.440 4.262 -1.672 1.00 0.00 C ATOM 255 CD2 LEU A 14 4.317 3.298 -0.772 1.00 0.00 C ATOM 0 H LEU A 14 5.034 1.162 0.324 1.00 0.00 H new ATOM 0 HA LEU A 14 7.191 2.112 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.798 2.784 1.381 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.255 3.673 0.985 1.00 0.00 H new ATOM 0 HG LEU A 14 5.411 4.943 0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.863 4.895 -2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.371 4.765 -1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.665 3.317 -2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.747 3.932 -1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.535 2.348 -1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.734 3.117 0.131 1.00 0.00 H new ATOM 267 N HIS A 15 8.210 0.452 1.317 1.00 0.00 N ATOM 268 CA HIS A 15 9.458 -0.057 1.951 1.00 0.00 C ATOM 269 C HIS A 15 10.377 -0.598 0.864 1.00 0.00 C ATOM 270 O HIS A 15 11.587 -0.584 0.981 1.00 0.00 O ATOM 271 CB HIS A 15 9.014 -1.177 2.891 1.00 0.00 C ATOM 272 CG HIS A 15 8.931 -0.657 4.302 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.928 0.126 4.865 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.978 -0.808 5.279 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.555 0.411 6.127 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.374 -0.132 6.430 1.00 0.00 N ATOM 0 H HIS A 15 7.348 0.001 1.624 1.00 0.00 H new ATOM 0 HA HIS A 15 10.002 0.716 2.494 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.044 -1.563 2.578 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.719 -2.007 2.841 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.060 -1.367 5.171 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.141 1.007 6.811 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.870 -0.066 7.314 1.00 0.00 H new ATOM 284 N SER A 16 9.798 -1.053 -0.205 1.00 0.00 N ATOM 285 CA SER A 16 10.611 -1.581 -1.334 1.00 0.00 C ATOM 286 C SER A 16 11.288 -0.418 -2.045 1.00 0.00 C ATOM 287 O SER A 16 12.421 -0.501 -2.475 1.00 0.00 O ATOM 288 CB SER A 16 9.611 -2.272 -2.257 1.00 0.00 C ATOM 289 OG SER A 16 10.289 -2.745 -3.413 1.00 0.00 O ATOM 0 H SER A 16 8.789 -1.083 -0.349 1.00 0.00 H new ATOM 0 HA SER A 16 11.392 -2.269 -1.011 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.132 -3.102 -1.737 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.822 -1.577 -2.543 1.00 0.00 H new ATOM 0 HG SER A 16 9.650 -3.191 -4.007 1.00 0.00 H new ATOM 295 N ALA A 17 10.595 0.673 -2.150 1.00 0.00 N ATOM 296 CA ALA A 17 11.179 1.871 -2.813 1.00 0.00 C ATOM 297 C ALA A 17 12.066 2.616 -1.821 1.00 0.00 C ATOM 298 O ALA A 17 12.847 3.473 -2.184 1.00 0.00 O ATOM 299 CB ALA A 17 9.984 2.730 -3.226 1.00 0.00 C ATOM 0 H ALA A 17 9.643 0.791 -1.804 1.00 0.00 H new ATOM 0 HA ALA A 17 11.797 1.615 -3.674 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.339 3.633 -3.722 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.349 2.166 -3.909 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.410 3.004 -2.341 1.00 0.00 H new ATOM 305 N LYS A 18 11.966 2.276 -0.568 1.00 0.00 N ATOM 306 CA LYS A 18 12.817 2.944 0.450 1.00 0.00 C ATOM 307 C LYS A 18 14.211 2.313 0.420 1.00 0.00 C ATOM 308 O LYS A 18 15.160 2.837 0.967 1.00 0.00 O ATOM 309 CB LYS A 18 12.119 2.687 1.788 1.00 0.00 C ATOM 310 CG LYS A 18 12.003 4.002 2.564 1.00 0.00 C ATOM 311 CD LYS A 18 12.775 3.885 3.878 1.00 0.00 C ATOM 312 CE LYS A 18 13.917 4.904 3.887 1.00 0.00 C ATOM 313 NZ LYS A 18 15.137 4.111 4.197 1.00 0.00 N ATOM 0 H LYS A 18 11.331 1.564 -0.206 1.00 0.00 H new ATOM 0 HA LYS A 18 12.939 4.013 0.274 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.129 2.264 1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.682 1.957 2.370 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.399 4.825 1.969 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.956 4.228 2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.108 4.062 4.722 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.172 2.876 3.991 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.006 5.405 2.923 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.749 5.679 4.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.964 4.741 4.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.026 3.651 5.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.275 3.386 3.464 1.00 0.00 H new ATOM 327 N LYS A 19 14.328 1.194 -0.239 1.00 0.00 N ATOM 328 CA LYS A 19 15.649 0.509 -0.346 1.00 0.00 C ATOM 329 C LYS A 19 16.437 1.110 -1.511 1.00 0.00 C ATOM 330 O LYS A 19 17.621 0.885 -1.662 1.00 0.00 O ATOM 331 CB LYS A 19 15.294 -0.964 -0.603 1.00 0.00 C ATOM 332 CG LYS A 19 16.459 -1.698 -1.279 1.00 0.00 C ATOM 333 CD LYS A 19 17.489 -2.105 -0.226 1.00 0.00 C ATOM 334 CE LYS A 19 16.832 -3.036 0.794 1.00 0.00 C ATOM 335 NZ LYS A 19 16.859 -2.280 2.075 1.00 0.00 N ATOM 0 H LYS A 19 13.559 0.720 -0.712 1.00 0.00 H new ATOM 0 HA LYS A 19 16.272 0.619 0.542 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.049 -1.453 0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.407 -1.024 -1.233 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.091 -2.580 -1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.923 -1.054 -2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.333 -2.606 -0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.883 -1.220 0.274 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.811 -3.284 0.503 1.00 0.00 H new ATOM 0 HE3 LYS A 19 17.376 -3.976 0.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.226 -2.738 2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.828 -2.269 2.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.541 -1.304 1.909 1.00 0.00 H new ATOM 349 N PHE A 20 15.780 1.879 -2.332 1.00 0.00 N ATOM 350 CA PHE A 20 16.472 2.510 -3.494 1.00 0.00 C ATOM 351 C PHE A 20 16.305 4.031 -3.443 1.00 0.00 C ATOM 352 O PHE A 20 15.810 4.636 -4.374 1.00 0.00 O ATOM 353 CB PHE A 20 15.773 1.936 -4.727 1.00 0.00 C ATOM 354 CG PHE A 20 15.644 0.438 -4.584 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.790 -0.350 -4.421 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.380 -0.163 -4.613 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.671 -1.739 -4.286 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.261 -1.550 -4.479 1.00 0.00 C ATOM 359 CZ PHE A 20 15.407 -2.339 -4.316 1.00 0.00 C ATOM 0 H PHE A 20 14.788 2.100 -2.249 1.00 0.00 H new ATOM 0 HA PHE A 20 17.543 2.307 -3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.787 2.387 -4.842 1.00 0.00 H new ATOM 0 HB3 PHE A 20 16.341 2.178 -5.625 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.765 0.113 -4.399 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.496 0.445 -4.739 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.555 -2.347 -4.159 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.285 -2.013 -4.501 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.315 -3.410 -4.213 1.00 0.00 H new