USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 125 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 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 224 N LEU A 15 3.466 -1.742 5.504 1.00 0.00 N ATOM 225 CA LEU A 15 2.867 -2.200 4.203 1.00 0.00 C ATOM 226 C LEU A 15 3.979 -2.553 3.193 1.00 0.00 C ATOM 227 O LEU A 15 5.030 -1.934 3.165 1.00 0.00 O ATOM 228 CB LEU A 15 2.004 -1.070 3.608 1.00 0.00 C ATOM 229 CG LEU A 15 0.514 -1.422 3.715 1.00 0.00 C ATOM 230 CD1 LEU A 15 -0.330 -0.154 3.559 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.127 -2.418 2.616 1.00 0.00 C ATOM 0 HA LEU A 15 2.257 -3.083 4.394 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.202 -0.136 4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.272 -0.910 2.564 1.00 0.00 H new ATOM 0 HG LEU A 15 0.330 -1.870 4.692 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.387 -0.409 3.636 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.070 0.555 4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.135 0.295 2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.932 -2.661 2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.320 -1.975 1.639 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.718 -3.328 2.725 1.00 0.00 H new ATOM 243 N ASN A 16 3.728 -3.536 2.355 1.00 0.00 N ATOM 244 CA ASN A 16 4.730 -3.962 1.304 1.00 0.00 C ATOM 245 C ASN A 16 3.976 -4.437 0.050 1.00 0.00 C ATOM 246 O ASN A 16 2.764 -4.352 -0.012 1.00 0.00 O ATOM 247 CB ASN A 16 5.637 -5.111 1.821 1.00 0.00 C ATOM 248 CG ASN A 16 4.918 -5.978 2.868 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.266 -6.942 2.523 1.00 0.00 O ATOM 250 ND2 ASN A 16 5.006 -5.673 4.135 1.00 0.00 N ATOM 0 H ASN A 16 2.860 -4.072 2.351 1.00 0.00 H new ATOM 0 HA ASN A 16 5.363 -3.107 1.067 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.947 -5.735 0.983 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.543 -4.691 2.257 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.528 -6.244 4.832 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.553 -4.864 4.428 1.00 0.00 H new ATOM 257 N SER A 17 4.684 -4.956 -0.945 1.00 0.00 N ATOM 258 CA SER A 17 3.998 -5.462 -2.196 1.00 0.00 C ATOM 259 C SER A 17 3.001 -6.579 -1.811 1.00 0.00 C ATOM 260 O SER A 17 3.204 -7.276 -0.828 1.00 0.00 O ATOM 261 CB SER A 17 5.033 -6.006 -3.188 1.00 0.00 C ATOM 262 OG SER A 17 4.383 -6.378 -4.399 1.00 0.00 O ATOM 0 H SER A 17 5.700 -5.050 -0.944 1.00 0.00 H new ATOM 0 HA SER A 17 3.463 -4.639 -2.670 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.792 -5.250 -3.388 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.546 -6.867 -2.759 1.00 0.00 H new ATOM 0 HG SER A 17 5.045 -6.724 -5.033 1.00 0.00 H new ATOM 268 N MET A 18 1.902 -6.698 -2.553 1.00 0.00 N ATOM 269 CA MET A 18 0.799 -7.707 -2.255 1.00 0.00 C ATOM 270 C MET A 18 -0.148 -7.097 -1.209 1.00 0.00 C ATOM 271 O MET A 18 -1.345 -6.998 -1.421 1.00 0.00 O ATOM 272 CB MET A 18 1.344 -9.073 -1.783 1.00 0.00 C ATOM 273 CG MET A 18 0.412 -10.192 -2.259 1.00 0.00 C ATOM 274 SD MET A 18 1.084 -11.796 -1.753 1.00 0.00 S ATOM 275 CE MET A 18 1.650 -12.342 -3.383 1.00 0.00 C ATOM 0 H MET A 18 1.719 -6.122 -3.375 1.00 0.00 H new ATOM 0 HA MET A 18 0.260 -7.911 -3.180 1.00 0.00 H new ATOM 0 HB2 MET A 18 2.348 -9.231 -2.177 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.422 -9.089 -0.696 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.584 -10.054 -1.838 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.307 -10.156 -3.343 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.106 -13.329 -3.298 1.00 0.00 H new ATOM 0 HE2 MET A 18 0.801 -12.392 -4.065 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.384 -11.635 -3.769 1.00 0.00 H new ATOM 285 N GLU A 19 0.404 -6.629 -0.123 1.00 0.00 N ATOM 286 CA GLU A 19 -0.399 -5.927 0.934 1.00 0.00 C ATOM 287 C GLU A 19 -0.791 -4.538 0.388 1.00 0.00 C ATOM 288 O GLU A 19 -1.868 -4.054 0.653 1.00 0.00 O ATOM 289 CB GLU A 19 0.450 -5.727 2.199 1.00 0.00 C ATOM 290 CG GLU A 19 0.723 -7.068 2.890 1.00 0.00 C ATOM 291 CD GLU A 19 1.025 -6.825 4.376 1.00 0.00 C ATOM 292 OE1 GLU A 19 2.081 -6.284 4.672 1.00 0.00 O ATOM 293 OE2 GLU A 19 0.194 -7.182 5.193 1.00 0.00 O ATOM 0 H GLU A 19 1.400 -6.703 0.086 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.279 -6.521 1.182 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.394 -5.249 1.937 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.066 -5.057 2.887 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.140 -7.725 2.786 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.565 -7.570 2.414 1.00 0.00 H new ATOM 300 N ARG A 20 0.109 -3.906 -0.366 1.00 0.00 N ATOM 301 CA ARG A 20 -0.132 -2.540 -0.950 1.00 0.00 C ATOM 302 C ARG A 20 -1.150 -2.572 -2.092 1.00 0.00 C ATOM 303 O ARG A 20 -1.977 -1.691 -2.210 1.00 0.00 O ATOM 304 CB ARG A 20 1.213 -1.965 -1.441 1.00 0.00 C ATOM 305 CG ARG A 20 1.980 -1.321 -0.270 1.00 0.00 C ATOM 306 CD ARG A 20 1.317 0.001 0.146 1.00 0.00 C ATOM 307 NE ARG A 20 2.330 0.906 0.771 1.00 0.00 N ATOM 308 CZ ARG A 20 3.120 1.635 0.021 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.710 2.801 -0.416 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.320 1.198 -0.282 1.00 0.00 N ATOM 0 H ARG A 20 1.020 -4.300 -0.600 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.553 -1.902 -0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.814 -2.758 -1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.036 -1.224 -2.220 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.003 -2.006 0.578 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.015 -1.140 -0.561 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.873 0.484 -0.724 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.508 -0.194 0.850 1.00 0.00 H new ATOM 0 HE ARG A 20 2.407 0.956 1.787 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.779 3.138 -0.172 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.322 3.371 -1.000 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.636 0.293 0.066 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.936 1.764 -0.866 1.00 0.00 H new ATOM 324 N VAL A 21 -1.109 -3.579 -2.905 1.00 0.00 N ATOM 325 CA VAL A 21 -2.101 -3.704 -4.043 1.00 0.00 C ATOM 326 C VAL A 21 -3.522 -3.899 -3.465 1.00 0.00 C ATOM 327 O VAL A 21 -4.474 -3.306 -3.943 1.00 0.00 O ATOM 328 CB VAL A 21 -1.687 -4.866 -4.978 1.00 0.00 C ATOM 329 CG1 VAL A 21 -1.508 -6.148 -4.171 1.00 0.00 C ATOM 330 CG2 VAL A 21 -2.747 -5.086 -6.070 1.00 0.00 C ATOM 0 H VAL A 21 -0.431 -4.339 -2.845 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.105 -2.793 -4.641 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.742 -4.604 -5.454 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.217 -6.960 -4.838 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.733 -6.000 -3.420 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.447 -6.402 -3.678 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.438 -5.907 -6.717 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.702 -5.330 -5.606 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.853 -4.177 -6.662 1.00 0.00 H new ATOM 340 N GLU A 22 -3.632 -4.662 -2.403 1.00 0.00 N ATOM 341 CA GLU A 22 -4.951 -4.858 -1.703 1.00 0.00 C ATOM 342 C GLU A 22 -5.255 -3.554 -0.934 1.00 0.00 C ATOM 343 O GLU A 22 -6.373 -3.075 -0.941 1.00 0.00 O ATOM 344 CB GLU A 22 -4.864 -6.056 -0.733 1.00 0.00 C ATOM 345 CG GLU A 22 -6.177 -6.218 0.070 1.00 0.00 C ATOM 346 CD GLU A 22 -7.383 -6.371 -0.873 1.00 0.00 C ATOM 347 OE1 GLU A 22 -7.525 -7.429 -1.464 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.147 -5.424 -0.984 1.00 0.00 O ATOM 0 H GLU A 22 -2.852 -5.167 -1.982 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.745 -5.073 -2.418 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.662 -6.968 -1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.029 -5.913 -0.047 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.105 -7.090 0.719 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.323 -5.352 0.715 1.00 0.00 H new ATOM 355 N TRP A 23 -4.226 -2.963 -0.325 1.00 0.00 N ATOM 356 CA TRP A 23 -4.347 -1.649 0.405 1.00 0.00 C ATOM 357 C TRP A 23 -5.035 -0.654 -0.544 1.00 0.00 C ATOM 358 O TRP A 23 -6.044 -0.063 -0.217 1.00 0.00 O ATOM 359 CB TRP A 23 -2.887 -1.191 0.784 1.00 0.00 C ATOM 360 CG TRP A 23 -2.539 0.235 0.366 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.560 0.628 -0.477 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.181 1.435 0.789 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.580 2.016 -0.570 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.570 2.553 0.212 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.227 1.609 1.624 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.015 3.846 0.489 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.710 2.890 1.931 1.00 0.00 C ATOM 368 CH2 TRP A 23 -4.095 4.018 1.364 1.00 0.00 C ATOM 0 H TRP A 23 -3.285 -3.356 -0.309 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.939 -1.719 1.317 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.761 -1.280 1.863 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.175 -1.875 0.322 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.874 -0.027 -0.994 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.941 2.564 -1.146 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.702 0.745 2.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.534 4.701 0.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.550 3.008 2.600 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.452 5.010 1.601 1.00 0.00 H new ATOM 379 N LEU A 24 -4.460 -0.496 -1.712 1.00 0.00 N ATOM 380 CA LEU A 24 -4.994 0.430 -2.745 1.00 0.00 C ATOM 381 C LEU A 24 -6.390 -0.024 -3.205 1.00 0.00 C ATOM 382 O LEU A 24 -7.263 0.797 -3.379 1.00 0.00 O ATOM 383 CB LEU A 24 -4.056 0.449 -3.971 1.00 0.00 C ATOM 384 CG LEU A 24 -2.725 1.132 -3.638 1.00 0.00 C ATOM 385 CD1 LEU A 24 -1.690 0.767 -4.705 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.906 2.654 -3.603 1.00 0.00 C ATOM 0 H LEU A 24 -3.614 -0.991 -1.995 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.059 1.426 -2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.871 -0.571 -4.307 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.541 0.972 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.384 0.793 -2.660 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.741 1.251 -4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.551 -0.314 -4.723 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.039 1.104 -5.681 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.954 3.128 -3.365 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.252 3.002 -4.576 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.641 2.916 -2.842 1.00 0.00 H new ATOM 398 N ARG A 25 -6.599 -1.325 -3.392 1.00 0.00 N ATOM 399 CA ARG A 25 -7.947 -1.849 -3.824 1.00 0.00 C ATOM 400 C ARG A 25 -9.013 -1.399 -2.804 1.00 0.00 C ATOM 401 O ARG A 25 -10.062 -0.900 -3.179 1.00 0.00 O ATOM 402 CB ARG A 25 -7.899 -3.385 -3.893 1.00 0.00 C ATOM 403 CG ARG A 25 -9.046 -3.910 -4.766 1.00 0.00 C ATOM 404 CD ARG A 25 -8.706 -5.314 -5.283 1.00 0.00 C ATOM 405 NE ARG A 25 -8.668 -6.282 -4.140 1.00 0.00 N ATOM 406 CZ ARG A 25 -9.765 -6.863 -3.725 1.00 0.00 C ATOM 407 NH1 ARG A 25 -10.211 -7.931 -4.341 1.00 0.00 N ATOM 408 NH2 ARG A 25 -10.406 -6.379 -2.690 1.00 0.00 N ATOM 0 H ARG A 25 -5.887 -2.043 -3.262 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.201 -1.457 -4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.942 -3.709 -4.303 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.974 -3.804 -2.890 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.970 -3.939 -4.189 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.215 -3.235 -5.605 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.448 -5.631 -6.015 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.742 -5.300 -5.792 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.781 -6.490 -3.682 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.703 -8.307 -5.142 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.066 -8.386 -4.020 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.050 -5.552 -2.211 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.261 -6.829 -2.364 1.00 0.00 H new ATOM 422 N LYS A 26 -8.717 -1.536 -1.520 1.00 0.00 N ATOM 423 CA LYS A 26 -9.659 -1.088 -0.443 1.00 0.00 C ATOM 424 C LYS A 26 -9.704 0.455 -0.424 1.00 0.00 C ATOM 425 O LYS A 26 -10.768 1.044 -0.413 1.00 0.00 O ATOM 426 CB LYS A 26 -9.154 -1.601 0.923 1.00 0.00 C ATOM 427 CG LYS A 26 -10.326 -1.722 1.910 1.00 0.00 C ATOM 428 CD LYS A 26 -10.491 -0.414 2.698 1.00 0.00 C ATOM 429 CE LYS A 26 -11.669 -0.546 3.674 1.00 0.00 C ATOM 430 NZ LYS A 26 -11.782 0.682 4.526 1.00 0.00 N ATOM 0 H LYS A 26 -7.848 -1.946 -1.176 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.656 -1.485 -0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.671 -2.570 0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.403 -0.919 1.321 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.245 -1.948 1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.149 -2.549 2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.576 -0.189 3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.664 0.416 2.013 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.595 -0.697 3.118 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.529 -1.423 4.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.583 0.578 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.905 0.809 5.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.937 1.512 3.919 1.00 0.00 H new ATOM 444 N LYS A 27 -8.543 1.098 -0.427 1.00 0.00 N ATOM 445 CA LYS A 27 -8.463 2.604 -0.400 1.00 0.00 C ATOM 446 C LYS A 27 -9.055 3.265 -1.670 1.00 0.00 C ATOM 447 O LYS A 27 -9.344 4.448 -1.670 1.00 0.00 O ATOM 448 CB LYS A 27 -6.991 3.018 -0.146 1.00 0.00 C ATOM 449 CG LYS A 27 -6.186 3.229 -1.431 1.00 0.00 C ATOM 450 CD LYS A 27 -5.897 4.712 -1.641 1.00 0.00 C ATOM 451 CE LYS A 27 -5.447 4.935 -3.085 1.00 0.00 C ATOM 452 NZ LYS A 27 -6.568 5.537 -3.871 1.00 0.00 N ATOM 0 H LYS A 27 -7.636 0.631 -0.447 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.086 2.973 0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.976 3.938 0.438 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.505 2.251 0.456 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.250 2.674 -1.376 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.740 2.836 -2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.789 5.302 -1.430 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.123 5.046 -0.950 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.578 5.593 -3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.143 3.989 -3.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.261 5.688 -4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.385 4.894 -3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.838 6.448 -3.448 1.00 0.00 H new