USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 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 13 ASN : amide:sc= 0.427 K(o=0.43,f=-2.7!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0.38 (180deg=0.336) USER MOD Single : A 24 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.237) USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 12 -4.731 1.874 -1.314 1.00 0.00 N ATOM 187 CA LEU A 12 -4.675 0.899 -2.460 1.00 0.00 C ATOM 188 C LEU A 12 -5.855 -0.102 -2.391 1.00 0.00 C ATOM 189 O LEU A 12 -6.803 0.105 -1.646 1.00 0.00 O ATOM 190 CB LEU A 12 -3.322 0.154 -2.416 1.00 0.00 C ATOM 191 CG LEU A 12 -2.115 1.086 -2.710 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.468 2.221 -3.686 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.590 1.693 -1.403 1.00 0.00 C ATOM 0 HA LEU A 12 -4.761 1.442 -3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.194 -0.301 -1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.335 -0.658 -3.144 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.348 0.470 -3.180 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.588 2.842 -3.856 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.801 1.796 -4.633 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.266 2.831 -3.262 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.744 2.345 -1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.382 2.271 -0.927 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.271 0.894 -0.733 1.00 0.00 H new ATOM 205 N ASN A 13 -5.822 -1.167 -3.189 1.00 0.00 N ATOM 206 CA ASN A 13 -6.969 -2.158 -3.190 1.00 0.00 C ATOM 207 C ASN A 13 -6.470 -3.623 -3.295 1.00 0.00 C ATOM 208 O ASN A 13 -6.430 -4.316 -2.292 1.00 0.00 O ATOM 209 CB ASN A 13 -7.972 -1.834 -4.333 1.00 0.00 C ATOM 210 CG ASN A 13 -7.264 -1.222 -5.558 1.00 0.00 C ATOM 211 OD1 ASN A 13 -6.775 -1.937 -6.408 1.00 0.00 O ATOM 212 ND2 ASN A 13 -7.180 0.076 -5.675 1.00 0.00 N ATOM 0 H ASN A 13 -5.060 -1.388 -3.830 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.485 -2.060 -2.235 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.491 -2.745 -4.631 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.729 -1.141 -3.967 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.705 0.486 -6.479 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.590 0.680 -4.962 1.00 0.00 H new ATOM 219 N SER A 14 -6.110 -4.105 -4.483 1.00 0.00 N ATOM 220 CA SER A 14 -5.639 -5.530 -4.631 1.00 0.00 C ATOM 221 C SER A 14 -4.228 -5.545 -5.240 1.00 0.00 C ATOM 222 O SER A 14 -3.266 -5.748 -4.522 1.00 0.00 O ATOM 223 CB SER A 14 -6.622 -6.312 -5.519 1.00 0.00 C ATOM 224 OG SER A 14 -7.838 -6.516 -4.809 1.00 0.00 O ATOM 0 H SER A 14 -6.125 -3.568 -5.350 1.00 0.00 H new ATOM 0 HA SER A 14 -5.602 -6.007 -3.652 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.814 -5.762 -6.441 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.189 -7.271 -5.804 1.00 0.00 H new ATOM 0 HG SER A 14 -8.467 -7.013 -5.373 1.00 0.00 H new ATOM 230 N MET A 15 -4.091 -5.294 -6.543 1.00 0.00 N ATOM 231 CA MET A 15 -2.723 -5.255 -7.189 1.00 0.00 C ATOM 232 C MET A 15 -1.939 -4.054 -6.633 1.00 0.00 C ATOM 233 O MET A 15 -0.735 -4.133 -6.441 1.00 0.00 O ATOM 234 CB MET A 15 -2.859 -5.135 -8.717 1.00 0.00 C ATOM 235 CG MET A 15 -1.558 -5.588 -9.395 1.00 0.00 C ATOM 236 SD MET A 15 -1.948 -6.585 -10.857 1.00 0.00 S ATOM 237 CE MET A 15 -2.173 -8.169 -10.007 1.00 0.00 C ATOM 0 H MET A 15 -4.868 -5.116 -7.179 1.00 0.00 H new ATOM 0 HA MET A 15 -2.188 -6.177 -6.962 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.692 -5.745 -9.066 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.082 -4.104 -8.991 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.965 -4.720 -9.682 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.956 -6.169 -8.697 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.425 -8.940 -10.735 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.250 -8.441 -9.494 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.980 -8.080 -9.279 1.00 0.00 H new ATOM 247 N GLU A 16 -2.623 -2.967 -6.328 1.00 0.00 N ATOM 248 CA GLU A 16 -1.947 -1.786 -5.721 1.00 0.00 C ATOM 249 C GLU A 16 -1.638 -2.099 -4.241 1.00 0.00 C ATOM 250 O GLU A 16 -0.667 -1.613 -3.708 1.00 0.00 O ATOM 251 CB GLU A 16 -2.871 -0.565 -5.790 1.00 0.00 C ATOM 252 CG GLU A 16 -2.913 -0.006 -7.217 1.00 0.00 C ATOM 253 CD GLU A 16 -4.244 0.717 -7.442 1.00 0.00 C ATOM 254 OE1 GLU A 16 -4.363 1.855 -7.012 1.00 0.00 O ATOM 255 OE2 GLU A 16 -5.126 0.119 -8.035 1.00 0.00 O ATOM 0 H GLU A 16 -3.626 -2.856 -6.478 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.027 -1.572 -6.265 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.876 -0.843 -5.472 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.520 0.204 -5.102 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.082 0.682 -7.374 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.799 -0.814 -7.939 1.00 0.00 H new ATOM 262 N ARG A 17 -2.473 -2.904 -3.575 1.00 0.00 N ATOM 263 CA ARG A 17 -2.251 -3.240 -2.124 1.00 0.00 C ATOM 264 C ARG A 17 -1.511 -4.593 -1.934 1.00 0.00 C ATOM 265 O ARG A 17 -1.743 -5.303 -0.968 1.00 0.00 O ATOM 266 CB ARG A 17 -3.615 -3.286 -1.422 1.00 0.00 C ATOM 267 CG ARG A 17 -3.570 -2.491 -0.109 1.00 0.00 C ATOM 268 CD ARG A 17 -4.446 -3.173 0.948 1.00 0.00 C ATOM 269 NE ARG A 17 -3.579 -3.928 1.904 1.00 0.00 N ATOM 270 CZ ARG A 17 -3.788 -5.200 2.123 1.00 0.00 C ATOM 271 NH1 ARG A 17 -3.327 -6.091 1.281 1.00 0.00 N ATOM 272 NH2 ARG A 17 -4.455 -5.576 3.187 1.00 0.00 N ATOM 0 H ARG A 17 -3.299 -3.338 -3.988 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.615 -2.470 -1.688 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.382 -2.874 -2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.891 -4.321 -1.219 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.543 -2.421 0.248 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.918 -1.472 -0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.034 -2.428 1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.152 -3.851 0.468 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.820 -3.448 2.388 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.806 -5.792 0.457 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.489 -7.084 1.450 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.809 -4.877 3.840 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.620 -6.567 3.361 1.00 0.00 H new ATOM 286 N VAL A 18 -0.610 -4.941 -2.825 1.00 0.00 N ATOM 287 CA VAL A 18 0.177 -6.227 -2.680 1.00 0.00 C ATOM 288 C VAL A 18 1.666 -5.951 -2.966 1.00 0.00 C ATOM 289 O VAL A 18 2.527 -6.268 -2.160 1.00 0.00 O ATOM 290 CB VAL A 18 -0.406 -7.320 -3.604 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.496 -6.795 -5.028 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.469 -8.582 -3.572 1.00 0.00 C ATOM 0 H VAL A 18 -0.380 -4.392 -3.653 1.00 0.00 H new ATOM 0 HA VAL A 18 0.096 -6.600 -1.659 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.403 -7.579 -3.247 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.908 -7.569 -5.676 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.144 -5.919 -5.053 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.499 -6.520 -5.378 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.040 -9.339 -4.229 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.476 -8.336 -3.910 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.513 -8.969 -2.554 1.00 0.00 H new ATOM 302 N GLU A 19 1.948 -5.311 -4.074 1.00 0.00 N ATOM 303 CA GLU A 19 3.359 -4.930 -4.430 1.00 0.00 C ATOM 304 C GLU A 19 3.765 -3.725 -3.577 1.00 0.00 C ATOM 305 O GLU A 19 4.893 -3.621 -3.122 1.00 0.00 O ATOM 306 CB GLU A 19 3.462 -4.581 -5.927 1.00 0.00 C ATOM 307 CG GLU A 19 4.250 -5.675 -6.663 1.00 0.00 C ATOM 308 CD GLU A 19 5.742 -5.581 -6.306 1.00 0.00 C ATOM 309 OE1 GLU A 19 6.421 -4.745 -6.882 1.00 0.00 O ATOM 310 OE2 GLU A 19 6.177 -6.342 -5.458 1.00 0.00 O ATOM 0 H GLU A 19 1.250 -5.030 -4.762 1.00 0.00 H new ATOM 0 HA GLU A 19 4.027 -5.768 -4.234 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.465 -4.486 -6.357 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.956 -3.617 -6.052 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.864 -6.657 -6.391 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.118 -5.567 -7.740 1.00 0.00 H new ATOM 317 N TRP A 20 2.810 -2.853 -3.324 1.00 0.00 N ATOM 318 CA TRP A 20 3.027 -1.654 -2.450 1.00 0.00 C ATOM 319 C TRP A 20 3.407 -2.115 -1.058 1.00 0.00 C ATOM 320 O TRP A 20 4.304 -1.568 -0.437 1.00 0.00 O ATOM 321 CB TRP A 20 1.710 -0.856 -2.329 1.00 0.00 C ATOM 322 CG TRP A 20 1.772 0.163 -1.220 1.00 0.00 C ATOM 323 CD1 TRP A 20 2.603 1.210 -1.173 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.989 0.220 0.003 1.00 0.00 C ATOM 325 NE1 TRP A 20 2.356 1.909 -0.006 1.00 0.00 N ATOM 326 CE2 TRP A 20 1.367 1.349 0.738 1.00 0.00 C ATOM 327 CE3 TRP A 20 -0.005 -0.582 0.523 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.771 1.678 1.953 1.00 0.00 C ATOM 329 CZ3 TRP A 20 -0.619 -0.270 1.749 1.00 0.00 C ATOM 330 CH2 TRP A 20 -0.235 0.866 2.460 1.00 0.00 C ATOM 0 H TRP A 20 1.864 -2.928 -3.699 1.00 0.00 H new ATOM 0 HA TRP A 20 3.812 -1.036 -2.886 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.502 -0.353 -3.273 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.884 -1.543 -2.145 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.341 1.466 -1.919 1.00 0.00 H new ATOM 0 HE1 TRP A 20 2.861 2.752 0.266 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.316 -1.463 -0.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 1.088 2.556 2.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -1.392 -0.914 2.142 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.715 1.112 3.396 1.00 0.00 H new ATOM 341 N LEU A 21 2.676 -3.082 -0.564 1.00 0.00 N ATOM 342 CA LEU A 21 2.928 -3.560 0.826 1.00 0.00 C ATOM 343 C LEU A 21 4.331 -4.159 0.986 1.00 0.00 C ATOM 344 O LEU A 21 4.900 -4.111 2.059 1.00 0.00 O ATOM 345 CB LEU A 21 1.867 -4.563 1.306 1.00 0.00 C ATOM 346 CG LEU A 21 0.707 -3.842 2.040 1.00 0.00 C ATOM 347 CD1 LEU A 21 1.174 -2.549 2.766 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.359 -3.488 1.011 1.00 0.00 C ATOM 0 H LEU A 21 1.922 -3.557 -1.060 1.00 0.00 H new ATOM 0 HA LEU A 21 2.860 -2.674 1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.473 -5.116 0.453 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.327 -5.291 1.974 1.00 0.00 H new ATOM 0 HG LEU A 21 0.316 -4.514 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.323 -2.084 3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.933 -2.801 3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.593 -1.854 2.038 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.187 -2.979 1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.070 -2.832 0.253 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.724 -4.399 0.537 1.00 0.00 H new ATOM 360 N ARG A 22 4.896 -4.683 -0.080 1.00 0.00 N ATOM 361 CA ARG A 22 6.286 -5.255 -0.031 1.00 0.00 C ATOM 362 C ARG A 22 7.265 -4.146 0.414 1.00 0.00 C ATOM 363 O ARG A 22 8.093 -4.363 1.279 1.00 0.00 O ATOM 364 CB ARG A 22 6.680 -5.778 -1.421 1.00 0.00 C ATOM 365 CG ARG A 22 7.435 -7.105 -1.288 1.00 0.00 C ATOM 366 CD ARG A 22 7.602 -7.747 -2.671 1.00 0.00 C ATOM 367 NE ARG A 22 6.275 -8.227 -3.171 1.00 0.00 N ATOM 368 CZ ARG A 22 6.022 -9.505 -3.250 1.00 0.00 C ATOM 369 NH1 ARG A 22 5.548 -10.141 -2.205 1.00 0.00 N ATOM 370 NH2 ARG A 22 6.237 -10.141 -4.375 1.00 0.00 N ATOM 0 H ARG A 22 4.447 -4.740 -0.994 1.00 0.00 H new ATOM 0 HA ARG A 22 6.323 -6.082 0.678 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.788 -5.917 -2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.305 -5.044 -1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.412 -6.935 -0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.891 -7.779 -0.627 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.024 -7.024 -3.369 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.302 -8.580 -2.613 1.00 0.00 H new ATOM 0 HE ARG A 22 5.564 -7.551 -3.452 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.378 -9.637 -1.335 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.349 -11.140 -2.263 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.601 -9.637 -5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.041 -11.140 -4.442 1.00 0.00 H new ATOM 384 N LYS A 23 7.135 -2.952 -0.153 1.00 0.00 N ATOM 385 CA LYS A 23 8.014 -1.798 0.242 1.00 0.00 C ATOM 386 C LYS A 23 7.470 -1.126 1.522 1.00 0.00 C ATOM 387 O LYS A 23 8.242 -0.661 2.336 1.00 0.00 O ATOM 388 CB LYS A 23 8.057 -0.762 -0.894 1.00 0.00 C ATOM 389 CG LYS A 23 9.039 -1.218 -1.985 1.00 0.00 C ATOM 390 CD LYS A 23 8.267 -1.816 -3.171 1.00 0.00 C ATOM 391 CE LYS A 23 8.664 -3.284 -3.363 1.00 0.00 C ATOM 392 NZ LYS A 23 7.627 -3.983 -4.177 1.00 0.00 N ATOM 0 H LYS A 23 6.450 -2.734 -0.877 1.00 0.00 H new ATOM 0 HA LYS A 23 9.019 -2.175 0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.061 -0.635 -1.319 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.362 0.208 -0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.640 -0.373 -2.321 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.728 -1.958 -1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.194 -1.740 -2.994 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.481 -1.250 -4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.633 -3.347 -3.859 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.769 -3.772 -2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.827 -5.003 -4.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.689 -3.820 -3.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.641 -3.613 -5.149 1.00 0.00 H new ATOM 406 N LYS A 24 6.149 -1.066 1.699 1.00 0.00 N ATOM 407 CA LYS A 24 5.551 -0.416 2.922 1.00 0.00 C ATOM 408 C LYS A 24 5.942 -1.195 4.196 1.00 0.00 C ATOM 409 O LYS A 24 6.324 -0.591 5.181 1.00 0.00 O ATOM 410 CB LYS A 24 4.012 -0.347 2.779 1.00 0.00 C ATOM 411 CG LYS A 24 3.350 0.294 4.025 1.00 0.00 C ATOM 412 CD LYS A 24 4.026 1.627 4.413 1.00 0.00 C ATOM 413 CE LYS A 24 3.845 2.674 3.302 1.00 0.00 C ATOM 414 NZ LYS A 24 5.164 3.294 2.969 1.00 0.00 N ATOM 0 H LYS A 24 5.466 -1.443 1.042 1.00 0.00 H new ATOM 0 HA LYS A 24 5.943 0.597 3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.754 0.231 1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.615 -1.351 2.632 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.293 0.467 3.826 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.407 -0.400 4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.598 2.000 5.344 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.088 1.462 4.594 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.419 2.206 2.415 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.143 3.443 3.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.009 4.187 2.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.690 3.482 3.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.712 2.644 2.369 1.00 0.00 H new