USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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= -0.584 K(o=-0.58,f=-1.4) USER MOD Single : A 26 LYS NZ :NH3+ -160:sc=-0.00701 (180deg=-0.112) USER MOD ----------------------------------------------------------------- ATOM 221 N LEU A 15 22.742 4.201 5.915 1.00 0.00 N ATOM 222 CA LEU A 15 24.061 4.787 6.289 1.00 0.00 C ATOM 223 C LEU A 15 25.132 4.302 5.309 1.00 0.00 C ATOM 224 O LEU A 15 26.316 4.392 5.566 1.00 0.00 O ATOM 225 CB LEU A 15 24.425 4.372 7.725 1.00 0.00 C ATOM 226 CG LEU A 15 25.068 2.979 7.735 1.00 0.00 C ATOM 227 CD1 LEU A 15 25.552 2.652 9.150 1.00 0.00 C ATOM 228 CD2 LEU A 15 24.038 1.935 7.297 1.00 0.00 C ATOM 0 HA LEU A 15 24.004 5.874 6.242 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.112 5.099 8.157 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.530 4.370 8.347 1.00 0.00 H new ATOM 0 HG LEU A 15 25.913 2.966 7.047 1.00 0.00 H new ATOM 0 HD11 LEU A 15 26.009 1.662 9.159 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.286 3.394 9.464 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.706 2.667 9.837 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.496 0.946 7.305 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.192 1.948 7.984 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.691 2.166 6.290 1.00 0.00 H new ATOM 240 N ASN A 16 24.719 3.790 4.185 1.00 0.00 N ATOM 241 CA ASN A 16 25.701 3.297 3.179 1.00 0.00 C ATOM 242 C ASN A 16 26.330 4.491 2.461 1.00 0.00 C ATOM 243 O ASN A 16 27.331 4.364 1.785 1.00 0.00 O ATOM 244 CB ASN A 16 24.984 2.411 2.158 1.00 0.00 C ATOM 245 CG ASN A 16 26.016 1.718 1.266 1.00 0.00 C ATOM 246 OD1 ASN A 16 26.603 2.338 0.402 1.00 0.00 O ATOM 247 ND2 ASN A 16 26.263 0.447 1.439 1.00 0.00 N ATOM 0 H ASN A 16 23.740 3.691 3.918 1.00 0.00 H new ATOM 0 HA ASN A 16 26.478 2.719 3.680 1.00 0.00 H new ATOM 0 HB2 ASN A 16 24.374 1.667 2.671 1.00 0.00 H new ATOM 0 HB3 ASN A 16 24.308 3.013 1.550 1.00 0.00 H new ATOM 0 HD21 ASN A 16 26.948 -0.024 0.849 1.00 0.00 H new ATOM 0 HD22 ASN A 16 25.770 -0.074 2.164 1.00 0.00 H new ATOM 254 N GLU A 17 25.750 5.650 2.604 1.00 0.00 N ATOM 255 CA GLU A 17 26.315 6.851 1.931 1.00 0.00 C ATOM 256 C GLU A 17 27.681 7.172 2.537 1.00 0.00 C ATOM 257 O GLU A 17 28.651 7.380 1.836 1.00 0.00 O ATOM 258 CB GLU A 17 25.375 8.040 2.134 1.00 0.00 C ATOM 259 CG GLU A 17 24.924 8.572 0.772 1.00 0.00 C ATOM 260 CD GLU A 17 24.054 7.526 0.073 1.00 0.00 C ATOM 261 OE1 GLU A 17 24.541 6.694 -0.667 1.00 0.00 O ATOM 0 H GLU A 17 24.910 5.817 3.158 1.00 0.00 H new ATOM 0 HA GLU A 17 26.424 6.655 0.864 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.509 7.736 2.723 1.00 0.00 H new ATOM 0 HB3 GLU A 17 25.881 8.826 2.694 1.00 0.00 H new ATOM 0 HG2 GLU A 17 24.364 9.498 0.900 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.792 8.807 0.157 1.00 0.00 H new ATOM 287 N GLU A 19 29.542 5.183 4.019 1.00 0.00 N ATOM 288 CA GLU A 19 30.217 3.877 4.260 1.00 0.00 C ATOM 289 C GLU A 19 31.421 3.737 3.328 1.00 0.00 C ATOM 290 O GLU A 19 32.385 3.066 3.640 1.00 0.00 O ATOM 291 CB GLU A 19 29.232 2.739 3.986 1.00 0.00 C ATOM 292 CG GLU A 19 29.746 1.453 4.632 1.00 0.00 C ATOM 293 CD GLU A 19 28.681 0.896 5.577 1.00 0.00 C ATOM 294 OE1 GLU A 19 27.509 1.043 5.270 1.00 0.00 O ATOM 295 OE2 GLU A 19 29.055 0.334 6.593 1.00 0.00 O ATOM 0 HA GLU A 19 30.554 3.832 5.296 1.00 0.00 H new ATOM 0 HB2 GLU A 19 28.249 2.991 4.384 1.00 0.00 H new ATOM 0 HB3 GLU A 19 29.114 2.597 2.912 1.00 0.00 H new ATOM 0 HG2 GLU A 19 29.986 0.718 3.864 1.00 0.00 H new ATOM 0 HG3 GLU A 19 30.666 1.652 5.181 1.00 0.00 H new ATOM 302 N ARG A 20 31.373 4.358 2.182 1.00 0.00 N ATOM 303 CA ARG A 20 32.513 4.253 1.229 1.00 0.00 C ATOM 304 C ARG A 20 33.533 5.338 1.531 1.00 0.00 C ATOM 305 O ARG A 20 34.684 5.045 1.699 1.00 0.00 O ATOM 306 CB ARG A 20 31.998 4.377 -0.207 1.00 0.00 C ATOM 307 CG ARG A 20 30.703 3.572 -0.363 1.00 0.00 C ATOM 308 CD ARG A 20 29.820 4.227 -1.426 1.00 0.00 C ATOM 309 NE ARG A 20 29.856 3.411 -2.672 1.00 0.00 N ATOM 310 CZ ARG A 20 30.711 3.697 -3.616 1.00 0.00 C ATOM 311 NH1 ARG A 20 30.830 4.925 -4.040 1.00 0.00 N ATOM 312 NH2 ARG A 20 31.449 2.754 -4.134 1.00 0.00 N ATOM 0 H ARG A 20 30.593 4.934 1.864 1.00 0.00 H new ATOM 0 HA ARG A 20 32.996 3.282 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 20 31.818 5.424 -0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 20 32.751 4.012 -0.906 1.00 0.00 H new ATOM 0 HG2 ARG A 20 30.933 2.545 -0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 20 30.173 3.528 0.588 1.00 0.00 H new ATOM 0 HD2 ARG A 20 28.796 4.310 -1.063 1.00 0.00 H new ATOM 0 HD3 ARG A 20 30.169 5.239 -1.631 1.00 0.00 H new ATOM 0 HE ARG A 20 29.212 2.628 -2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 20 30.255 5.663 -3.634 1.00 0.00 H new ATOM 0 HH12 ARG A 20 31.498 5.147 -4.778 1.00 0.00 H new ATOM 0 HH21 ARG A 20 31.358 1.794 -3.801 1.00 0.00 H new ATOM 0 HH22 ARG A 20 32.117 2.977 -4.872 1.00 0.00 H new ATOM 326 N VAL A 21 33.151 6.581 1.655 1.00 0.00 N ATOM 327 CA VAL A 21 34.188 7.604 2.002 1.00 0.00 C ATOM 328 C VAL A 21 35.033 7.016 3.133 1.00 0.00 C ATOM 329 O VAL A 21 36.207 7.294 3.275 1.00 0.00 O ATOM 330 CB VAL A 21 33.518 8.901 2.463 1.00 0.00 C ATOM 331 CG1 VAL A 21 32.556 9.394 1.380 1.00 0.00 C ATOM 332 CG2 VAL A 21 32.737 8.638 3.752 1.00 0.00 C ATOM 0 H VAL A 21 32.199 6.928 1.536 1.00 0.00 H new ATOM 0 HA VAL A 21 34.806 7.840 1.136 1.00 0.00 H new ATOM 0 HB VAL A 21 34.281 9.659 2.644 1.00 0.00 H new ATOM 0 HG11 VAL A 21 32.080 10.317 1.709 1.00 0.00 H new ATOM 0 HG12 VAL A 21 33.109 9.579 0.459 1.00 0.00 H new ATOM 0 HG13 VAL A 21 31.793 8.637 1.199 1.00 0.00 H new ATOM 0 HG21 VAL A 21 32.259 9.560 4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 21 31.975 7.880 3.568 1.00 0.00 H new ATOM 0 HG23 VAL A 21 33.419 8.286 4.526 1.00 0.00 H new ATOM 342 N GLU A 22 34.428 6.143 3.896 1.00 0.00 N ATOM 343 CA GLU A 22 35.149 5.442 4.983 1.00 0.00 C ATOM 344 C GLU A 22 36.185 4.533 4.345 1.00 0.00 C ATOM 345 O GLU A 22 37.378 4.721 4.460 1.00 0.00 O ATOM 346 CB GLU A 22 34.139 4.558 5.751 1.00 0.00 C ATOM 347 CG GLU A 22 34.744 3.172 6.085 1.00 0.00 C ATOM 348 CD GLU A 22 34.132 2.641 7.383 1.00 0.00 C ATOM 349 OE1 GLU A 22 33.807 3.451 8.235 1.00 0.00 O ATOM 350 OE2 GLU A 22 34.001 1.434 7.502 1.00 0.00 O ATOM 0 H GLU A 22 33.445 5.886 3.804 1.00 0.00 H new ATOM 0 HA GLU A 22 35.619 6.157 5.658 1.00 0.00 H new ATOM 0 HB2 GLU A 22 33.841 5.059 6.672 1.00 0.00 H new ATOM 0 HB3 GLU A 22 33.237 4.429 5.153 1.00 0.00 H new ATOM 0 HG2 GLU A 22 34.552 2.475 5.269 1.00 0.00 H new ATOM 0 HG3 GLU A 22 35.826 3.252 6.188 1.00 0.00 H new ATOM 357 N TRP A 23 35.694 3.515 3.708 1.00 0.00 N ATOM 358 CA TRP A 23 36.569 2.518 3.080 1.00 0.00 C ATOM 359 C TRP A 23 37.459 3.223 2.066 1.00 0.00 C ATOM 360 O TRP A 23 38.670 3.163 2.140 1.00 0.00 O ATOM 361 CB TRP A 23 35.662 1.403 2.496 1.00 0.00 C ATOM 362 CG TRP A 23 35.288 1.572 1.050 1.00 0.00 C ATOM 363 CD1 TRP A 23 34.026 1.571 0.578 1.00 0.00 C ATOM 364 CD2 TRP A 23 36.143 1.678 -0.105 1.00 0.00 C ATOM 365 NE1 TRP A 23 34.058 1.689 -0.802 1.00 0.00 N ATOM 366 CE2 TRP A 23 35.354 1.753 -1.270 1.00 0.00 C ATOM 367 CE3 TRP A 23 37.510 1.722 -0.231 1.00 0.00 C ATOM 368 CZ2 TRP A 23 35.933 1.863 -2.536 1.00 0.00 C ATOM 369 CZ3 TRP A 23 38.118 1.835 -1.493 1.00 0.00 C ATOM 370 CH2 TRP A 23 37.326 1.901 -2.649 1.00 0.00 C ATOM 0 H TRP A 23 34.696 3.335 3.598 1.00 0.00 H new ATOM 0 HA TRP A 23 37.249 2.035 3.781 1.00 0.00 H new ATOM 0 HB2 TRP A 23 36.170 0.446 2.614 1.00 0.00 H new ATOM 0 HB3 TRP A 23 34.748 1.354 3.088 1.00 0.00 H new ATOM 0 HD1 TRP A 23 33.132 1.491 1.179 1.00 0.00 H new ATOM 0 HE1 TRP A 23 33.229 1.724 -1.396 1.00 0.00 H new ATOM 0 HE3 TRP A 23 38.127 1.669 0.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 35.312 1.918 -3.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 39.194 1.871 -1.573 1.00 0.00 H new ATOM 0 HH2 TRP A 23 37.790 1.981 -3.621 1.00 0.00 H new ATOM 381 N LEU A 24 36.870 3.892 1.138 1.00 0.00 N ATOM 382 CA LEU A 24 37.641 4.633 0.105 1.00 0.00 C ATOM 383 C LEU A 24 38.926 5.238 0.690 1.00 0.00 C ATOM 384 O LEU A 24 39.967 5.214 0.063 1.00 0.00 O ATOM 385 CB LEU A 24 36.743 5.742 -0.427 1.00 0.00 C ATOM 386 CG LEU A 24 36.165 5.310 -1.769 1.00 0.00 C ATOM 387 CD1 LEU A 24 34.885 4.514 -1.525 1.00 0.00 C ATOM 388 CD2 LEU A 24 35.843 6.543 -2.608 1.00 0.00 C ATOM 0 H LEU A 24 35.857 3.964 1.042 1.00 0.00 H new ATOM 0 HA LEU A 24 37.939 3.950 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 24 35.940 5.948 0.280 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.312 6.665 -0.541 1.00 0.00 H new ATOM 0 HG LEU A 24 36.890 4.693 -2.300 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.464 4.200 -2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.113 3.635 -0.923 1.00 0.00 H new ATOM 0 HD13 LEU A 24 34.163 5.138 -0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.430 6.232 -3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.115 7.161 -2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.754 7.118 -2.774 1.00 0.00 H new ATOM 400 N ARG A 25 38.870 5.788 1.873 1.00 0.00 N ATOM 401 CA ARG A 25 40.100 6.396 2.463 1.00 0.00 C ATOM 402 C ARG A 25 40.917 5.328 3.198 1.00 0.00 C ATOM 403 O ARG A 25 42.130 5.377 3.234 1.00 0.00 O ATOM 404 CB ARG A 25 39.702 7.496 3.448 1.00 0.00 C ATOM 405 CG ARG A 25 40.954 8.040 4.137 1.00 0.00 C ATOM 406 CD ARG A 25 40.548 9.071 5.190 1.00 0.00 C ATOM 407 NE ARG A 25 39.702 10.120 4.555 1.00 0.00 N ATOM 408 CZ ARG A 25 40.192 11.310 4.336 1.00 0.00 C ATOM 409 NH1 ARG A 25 41.084 11.487 3.400 1.00 0.00 N ATOM 410 NH2 ARG A 25 39.790 12.322 5.055 1.00 0.00 N ATOM 0 H ARG A 25 38.033 5.843 2.454 1.00 0.00 H new ATOM 0 HA ARG A 25 40.706 6.819 1.662 1.00 0.00 H new ATOM 0 HB2 ARG A 25 39.185 8.299 2.923 1.00 0.00 H new ATOM 0 HB3 ARG A 25 39.008 7.101 4.190 1.00 0.00 H new ATOM 0 HG2 ARG A 25 41.508 7.226 4.604 1.00 0.00 H new ATOM 0 HG3 ARG A 25 41.617 8.496 3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 25 40.000 8.586 5.998 1.00 0.00 H new ATOM 0 HD3 ARG A 25 41.435 9.523 5.633 1.00 0.00 H new ATOM 0 HE ARG A 25 38.740 9.908 4.291 1.00 0.00 H new ATOM 0 HH11 ARG A 25 41.399 10.695 2.839 1.00 0.00 H new ATOM 0 HH12 ARG A 25 41.466 12.417 3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 25 39.094 12.183 5.787 1.00 0.00 H new ATOM 0 HH22 ARG A 25 40.172 13.252 4.885 1.00 0.00 H new ATOM 424 N LYS A 26 40.264 4.370 3.791 1.00 0.00 N ATOM 425 CA LYS A 26 41.002 3.307 4.529 1.00 0.00 C ATOM 426 C LYS A 26 41.137 2.068 3.643 1.00 0.00 C ATOM 427 O LYS A 26 41.058 0.949 4.111 1.00 0.00 O ATOM 428 CB LYS A 26 40.227 2.943 5.796 1.00 0.00 C ATOM 429 CG LYS A 26 40.292 4.107 6.786 1.00 0.00 C ATOM 430 CD LYS A 26 39.240 3.906 7.879 1.00 0.00 C ATOM 431 CE LYS A 26 39.787 4.413 9.214 1.00 0.00 C ATOM 432 NZ LYS A 26 40.775 3.435 9.750 1.00 0.00 N ATOM 0 H LYS A 26 39.248 4.276 3.797 1.00 0.00 H new ATOM 0 HA LYS A 26 41.994 3.670 4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 26 39.189 2.720 5.549 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.648 2.044 6.247 1.00 0.00 H new ATOM 0 HG2 LYS A 26 41.286 4.166 7.229 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.118 5.050 6.267 1.00 0.00 H new ATOM 0 HD2 LYS A 26 38.326 4.441 7.622 1.00 0.00 H new ATOM 0 HD3 LYS A 26 38.980 2.851 7.958 1.00 0.00 H new ATOM 0 HE2 LYS A 26 40.259 5.386 9.080 1.00 0.00 H new ATOM 0 HE3 LYS A 26 38.972 4.549 9.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 40.892 3.585 10.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.434 2.468 9.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 41.690 3.569 9.273 1.00 0.00 H new