USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 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 Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.658 X(o=-0.66,f=-0.45) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.635 0.713 3.078 1.00 0.00 N ATOM 200 CA GLY A 11 2.877 1.336 3.614 1.00 0.00 C ATOM 201 C GLY A 11 4.050 0.409 3.337 1.00 0.00 C ATOM 202 O GLY A 11 5.111 0.825 2.912 1.00 0.00 O ATOM 0 HA2 GLY A 11 3.044 2.306 3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.779 1.511 4.685 1.00 0.00 H new ATOM 206 N LYS A 12 3.850 -0.849 3.564 1.00 0.00 N ATOM 207 CA LYS A 12 4.931 -1.844 3.310 1.00 0.00 C ATOM 208 C LYS A 12 5.154 -1.982 1.803 1.00 0.00 C ATOM 209 O LYS A 12 6.102 -2.592 1.353 1.00 0.00 O ATOM 210 CB LYS A 12 4.413 -3.153 3.909 1.00 0.00 C ATOM 211 CG LYS A 12 4.116 -2.955 5.398 1.00 0.00 C ATOM 212 CD LYS A 12 4.370 -4.263 6.150 1.00 0.00 C ATOM 213 CE LYS A 12 5.641 -4.132 6.993 1.00 0.00 C ATOM 214 NZ LYS A 12 5.179 -4.251 8.404 1.00 0.00 N ATOM 0 H LYS A 12 2.978 -1.242 3.918 1.00 0.00 H new ATOM 0 HA LYS A 12 5.885 -1.554 3.750 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.511 -3.471 3.387 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.153 -3.943 3.777 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.746 -2.163 5.803 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.081 -2.640 5.534 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.519 -4.497 6.790 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.473 -5.086 5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.361 -4.912 6.746 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.134 -3.176 6.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.995 -4.171 9.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.500 -3.491 8.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.720 -5.174 8.542 1.00 0.00 H new ATOM 228 N PHE A 13 4.283 -1.404 1.026 1.00 0.00 N ATOM 229 CA PHE A 13 4.421 -1.472 -0.454 1.00 0.00 C ATOM 230 C PHE A 13 5.530 -0.537 -0.908 1.00 0.00 C ATOM 231 O PHE A 13 6.466 -0.927 -1.577 1.00 0.00 O ATOM 232 CB PHE A 13 3.073 -0.989 -0.990 1.00 0.00 C ATOM 233 CG PHE A 13 2.898 -1.402 -2.436 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.937 -2.048 -3.121 1.00 0.00 C ATOM 235 CD2 PHE A 13 1.691 -1.132 -3.093 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.767 -2.423 -4.459 1.00 0.00 C ATOM 237 CE2 PHE A 13 1.521 -1.509 -4.431 1.00 0.00 C ATOM 238 CZ PHE A 13 2.560 -2.154 -5.113 1.00 0.00 C ATOM 0 H PHE A 13 3.472 -0.881 1.357 1.00 0.00 H new ATOM 0 HA PHE A 13 4.672 -2.472 -0.808 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.265 -1.404 -0.387 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.009 0.096 -0.905 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.869 -2.256 -2.616 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.891 -0.633 -2.567 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.568 -2.920 -4.986 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.589 -1.302 -4.936 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.429 -2.444 -6.145 1.00 0.00 H new ATOM 248 N LEU A 14 5.418 0.696 -0.538 1.00 0.00 N ATOM 249 CA LEU A 14 6.453 1.696 -0.927 1.00 0.00 C ATOM 250 C LEU A 14 7.714 1.498 -0.090 1.00 0.00 C ATOM 251 O LEU A 14 8.740 2.098 -0.339 1.00 0.00 O ATOM 252 CB LEU A 14 5.825 3.058 -0.638 1.00 0.00 C ATOM 253 CG LEU A 14 5.038 3.526 -1.862 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.959 3.554 -3.083 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.880 2.559 -2.119 1.00 0.00 C ATOM 0 H LEU A 14 4.650 1.065 0.022 1.00 0.00 H new ATOM 0 HA LEU A 14 6.745 1.600 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.166 2.990 0.227 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.601 3.783 -0.392 1.00 0.00 H new ATOM 0 HG LEU A 14 4.646 4.527 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.397 3.888 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.786 4.240 -2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.352 2.554 -3.266 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.316 2.890 -2.991 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.274 1.559 -2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.223 2.538 -1.249 1.00 0.00 H new ATOM 267 N HIS A 15 7.644 0.655 0.899 1.00 0.00 N ATOM 268 CA HIS A 15 8.840 0.412 1.750 1.00 0.00 C ATOM 269 C HIS A 15 9.944 -0.233 0.915 1.00 0.00 C ATOM 270 O HIS A 15 11.108 -0.197 1.263 1.00 0.00 O ATOM 271 CB HIS A 15 8.363 -0.537 2.851 1.00 0.00 C ATOM 272 CG HIS A 15 8.303 0.208 4.156 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.347 1.005 4.598 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.331 0.294 5.121 1.00 0.00 C ATOM 275 CE1 HIS A 15 8.983 1.531 5.781 1.00 0.00 C ATOM 276 NE2 HIS A 15 7.762 1.130 6.147 1.00 0.00 N ATOM 0 H HIS A 15 6.812 0.124 1.155 1.00 0.00 H new ATOM 0 HA HIS A 15 9.251 1.331 2.167 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.380 -0.937 2.602 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.041 -1.386 2.934 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.377 -0.210 5.089 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.602 2.197 6.364 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.255 1.382 6.995 1.00 0.00 H new ATOM 284 N SER A 16 9.581 -0.811 -0.192 1.00 0.00 N ATOM 285 CA SER A 16 10.597 -1.457 -1.071 1.00 0.00 C ATOM 286 C SER A 16 11.381 -0.391 -1.829 1.00 0.00 C ATOM 287 O SER A 16 12.548 -0.550 -2.127 1.00 0.00 O ATOM 288 CB SER A 16 9.796 -2.327 -2.038 1.00 0.00 C ATOM 289 OG SER A 16 10.691 -3.092 -2.835 1.00 0.00 O ATOM 0 H SER A 16 8.620 -0.865 -0.530 1.00 0.00 H new ATOM 0 HA SER A 16 11.320 -2.045 -0.506 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.129 -2.988 -1.484 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.169 -1.702 -2.674 1.00 0.00 H new ATOM 0 HG SER A 16 10.179 -3.652 -3.455 1.00 0.00 H new ATOM 295 N ALA A 17 10.746 0.698 -2.129 1.00 0.00 N ATOM 296 CA ALA A 17 11.446 1.793 -2.858 1.00 0.00 C ATOM 297 C ALA A 17 12.324 2.573 -1.882 1.00 0.00 C ATOM 298 O ALA A 17 13.182 3.340 -2.273 1.00 0.00 O ATOM 299 CB ALA A 17 10.336 2.682 -3.421 1.00 0.00 C ATOM 0 H ALA A 17 9.769 0.883 -1.902 1.00 0.00 H new ATOM 0 HA ALA A 17 12.094 1.420 -3.652 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.779 3.512 -3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.706 2.097 -4.091 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.731 3.072 -2.602 1.00 0.00 H new ATOM 305 N LYS A 18 12.119 2.369 -0.614 1.00 0.00 N ATOM 306 CA LYS A 18 12.940 3.086 0.400 1.00 0.00 C ATOM 307 C LYS A 18 14.293 2.394 0.547 1.00 0.00 C ATOM 308 O LYS A 18 15.246 2.957 1.046 1.00 0.00 O ATOM 309 CB LYS A 18 12.133 2.995 1.697 1.00 0.00 C ATOM 310 CG LYS A 18 12.960 3.549 2.858 1.00 0.00 C ATOM 311 CD LYS A 18 12.713 5.053 2.990 1.00 0.00 C ATOM 312 CE LYS A 18 12.047 5.343 4.335 1.00 0.00 C ATOM 313 NZ LYS A 18 10.586 5.214 4.077 1.00 0.00 N ATOM 0 H LYS A 18 11.417 1.735 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 18 13.141 4.122 0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.204 3.557 1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.859 1.959 1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.690 3.043 3.785 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.019 3.357 2.687 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.655 5.595 2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.078 5.401 2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.377 4.639 5.099 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.298 6.342 4.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.061 5.399 4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.300 5.901 3.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.376 4.251 3.744 1.00 0.00 H new ATOM 327 N LYS A 19 14.379 1.177 0.100 1.00 0.00 N ATOM 328 CA LYS A 19 15.667 0.433 0.192 1.00 0.00 C ATOM 329 C LYS A 19 16.541 0.759 -1.015 1.00 0.00 C ATOM 330 O LYS A 19 17.713 0.444 -1.056 1.00 0.00 O ATOM 331 CB LYS A 19 15.278 -1.047 0.193 1.00 0.00 C ATOM 332 CG LYS A 19 14.159 -1.282 1.209 1.00 0.00 C ATOM 333 CD LYS A 19 14.712 -2.054 2.409 1.00 0.00 C ATOM 334 CE LYS A 19 14.698 -3.556 2.108 1.00 0.00 C ATOM 335 NZ LYS A 19 15.122 -4.212 3.378 1.00 0.00 N ATOM 0 H LYS A 19 13.611 0.660 -0.328 1.00 0.00 H new ATOM 0 HA LYS A 19 16.237 0.699 1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.949 -1.348 -0.802 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.144 -1.661 0.442 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.745 -0.328 1.536 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.346 -1.841 0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.729 -1.727 2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.113 -1.845 3.295 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.705 -3.888 1.806 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.378 -3.801 1.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.136 -5.244 3.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.074 -3.883 3.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.452 -3.968 4.135 1.00 0.00 H new ATOM 349 N PHE A 20 15.972 1.389 -2.001 1.00 0.00 N ATOM 350 CA PHE A 20 16.761 1.742 -3.217 1.00 0.00 C ATOM 351 C PHE A 20 16.798 3.261 -3.405 1.00 0.00 C ATOM 352 O PHE A 20 17.473 3.765 -4.280 1.00 0.00 O ATOM 353 CB PHE A 20 16.021 1.076 -4.378 1.00 0.00 C ATOM 354 CG PHE A 20 15.819 -0.390 -4.074 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.920 -1.252 -4.024 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.530 -0.887 -3.840 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.733 -2.612 -3.742 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.344 -2.245 -3.557 1.00 0.00 C ATOM 359 CZ PHE A 20 15.445 -3.108 -3.507 1.00 0.00 C ATOM 0 H PHE A 20 14.994 1.676 -2.020 1.00 0.00 H new ATOM 0 HA PHE A 20 17.796 1.407 -3.147 1.00 0.00 H new ATOM 0 HB2 PHE A 20 15.058 1.561 -4.535 1.00 0.00 H new ATOM 0 HB3 PHE A 20 16.591 1.192 -5.300 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.914 -0.869 -4.203 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.680 -0.222 -3.878 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.583 -3.278 -3.706 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.350 -2.627 -3.377 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.301 -4.156 -3.287 1.00 0.00 H new