USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 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= 0.245 K(o=0.25,f=-1.9!) USER MOD Single : A 14 SER OG : rot 43:sc= 0.334 USER MOD Single : A 15 MET CE :methyl -135:sc= -0.842 (180deg=-2.32!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 12 -6.391 0.767 -2.786 1.00 0.00 N ATOM 187 CA LEU A 12 -5.764 -0.595 -2.729 1.00 0.00 C ATOM 188 C LEU A 12 -6.806 -1.680 -3.021 1.00 0.00 C ATOM 189 O LEU A 12 -7.992 -1.507 -2.782 1.00 0.00 O ATOM 190 CB LEU A 12 -5.141 -0.830 -1.345 1.00 0.00 C ATOM 191 CG LEU A 12 -3.674 -0.313 -1.239 1.00 0.00 C ATOM 192 CD1 LEU A 12 -3.021 0.003 -2.605 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.651 0.951 -0.370 1.00 0.00 C ATOM 0 HA LEU A 12 -4.983 -0.648 -3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.750 -0.334 -0.590 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.161 -1.896 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.091 -1.119 -0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.002 0.357 -2.448 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.002 -0.899 -3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.599 0.774 -3.115 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.628 1.319 -0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.278 1.717 -0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.030 0.716 0.624 1.00 0.00 H new ATOM 205 N ASN A 13 -6.349 -2.796 -3.555 1.00 0.00 N ATOM 206 CA ASN A 13 -7.276 -3.932 -3.905 1.00 0.00 C ATOM 207 C ASN A 13 -6.510 -5.272 -3.874 1.00 0.00 C ATOM 208 O ASN A 13 -6.806 -6.129 -3.058 1.00 0.00 O ATOM 209 CB ASN A 13 -7.910 -3.705 -5.308 1.00 0.00 C ATOM 210 CG ASN A 13 -6.935 -2.980 -6.263 1.00 0.00 C ATOM 211 OD1 ASN A 13 -6.150 -3.613 -6.942 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.945 -1.674 -6.335 1.00 0.00 N ATOM 0 H ASN A 13 -5.366 -2.970 -3.765 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.077 -3.968 -3.166 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.195 -4.665 -5.738 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.823 -3.118 -5.205 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.297 -1.193 -6.958 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -7.601 -1.137 -5.768 1.00 0.00 H new ATOM 219 N SER A 14 -5.533 -5.450 -4.753 1.00 0.00 N ATOM 220 CA SER A 14 -4.735 -6.723 -4.797 1.00 0.00 C ATOM 221 C SER A 14 -3.453 -6.487 -5.612 1.00 0.00 C ATOM 222 O SER A 14 -2.366 -6.599 -5.085 1.00 0.00 O ATOM 223 CB SER A 14 -5.568 -7.843 -5.447 1.00 0.00 C ATOM 224 OG SER A 14 -6.142 -8.654 -4.429 1.00 0.00 O ATOM 0 H SER A 14 -5.257 -4.755 -5.447 1.00 0.00 H new ATOM 0 HA SER A 14 -4.473 -7.023 -3.782 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.352 -7.413 -6.071 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.938 -8.449 -6.099 1.00 0.00 H new ATOM 0 HG SER A 14 -6.491 -8.083 -3.713 1.00 0.00 H new ATOM 230 N MET A 15 -3.582 -6.139 -6.889 1.00 0.00 N ATOM 231 CA MET A 15 -2.372 -5.869 -7.751 1.00 0.00 C ATOM 232 C MET A 15 -1.692 -4.552 -7.320 1.00 0.00 C ATOM 233 O MET A 15 -0.481 -4.442 -7.372 1.00 0.00 O ATOM 234 CB MET A 15 -2.794 -5.780 -9.228 1.00 0.00 C ATOM 235 CG MET A 15 -1.626 -6.205 -10.130 1.00 0.00 C ATOM 236 SD MET A 15 -1.573 -8.013 -10.246 1.00 0.00 S ATOM 237 CE MET A 15 -0.177 -8.286 -9.122 1.00 0.00 C ATOM 0 H MET A 15 -4.477 -6.032 -7.367 1.00 0.00 H new ATOM 0 HA MET A 15 -1.662 -6.687 -7.628 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.657 -6.421 -9.408 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.099 -4.761 -9.468 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.743 -5.770 -11.123 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.686 -5.829 -9.726 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.510 -9.008 -9.564 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.345 -7.344 -8.955 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.545 -8.671 -8.171 1.00 0.00 H new ATOM 247 N GLU A 16 -2.461 -3.568 -6.881 1.00 0.00 N ATOM 248 CA GLU A 16 -1.864 -2.272 -6.416 1.00 0.00 C ATOM 249 C GLU A 16 -1.422 -2.417 -4.952 1.00 0.00 C ATOM 250 O GLU A 16 -0.352 -1.970 -4.573 1.00 0.00 O ATOM 251 CB GLU A 16 -2.912 -1.153 -6.504 1.00 0.00 C ATOM 252 CG GLU A 16 -2.295 0.069 -7.187 1.00 0.00 C ATOM 253 CD GLU A 16 -2.761 1.357 -6.498 1.00 0.00 C ATOM 254 OE1 GLU A 16 -2.192 1.702 -5.471 1.00 0.00 O ATOM 255 OE2 GLU A 16 -3.675 1.979 -7.012 1.00 0.00 O ATOM 0 H GLU A 16 -3.479 -3.613 -6.827 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.010 -2.025 -7.047 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.781 -1.497 -7.065 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.261 -0.888 -5.506 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.208 0.003 -7.152 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.579 0.088 -8.239 1.00 0.00 H new ATOM 262 N ARG A 17 -2.268 -3.020 -4.131 1.00 0.00 N ATOM 263 CA ARG A 17 -1.951 -3.183 -2.672 1.00 0.00 C ATOM 264 C ARG A 17 -0.848 -4.215 -2.389 1.00 0.00 C ATOM 265 O ARG A 17 -0.254 -4.189 -1.341 1.00 0.00 O ATOM 266 CB ARG A 17 -3.247 -3.505 -1.890 1.00 0.00 C ATOM 267 CG ARG A 17 -3.538 -5.016 -1.837 1.00 0.00 C ATOM 268 CD ARG A 17 -3.068 -5.580 -0.487 1.00 0.00 C ATOM 269 NE ARG A 17 -3.938 -6.731 -0.097 1.00 0.00 N ATOM 270 CZ ARG A 17 -5.048 -6.525 0.566 1.00 0.00 C ATOM 271 NH1 ARG A 17 -5.014 -6.401 1.871 1.00 0.00 N ATOM 272 NH2 ARG A 17 -6.187 -6.444 -0.079 1.00 0.00 N ATOM 0 H ARG A 17 -3.168 -3.406 -4.417 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.544 -2.233 -2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.162 -3.118 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.087 -2.992 -2.357 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.605 -5.197 -1.967 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.026 -5.525 -2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.029 -5.903 -0.558 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.109 -4.804 0.277 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.666 -7.681 -0.349 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.125 -6.465 2.366 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.877 -6.240 2.391 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.206 -6.541 -1.094 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.054 -6.284 0.435 1.00 0.00 H new ATOM 286 N VAL A 18 -0.575 -5.102 -3.290 1.00 0.00 N ATOM 287 CA VAL A 18 0.503 -6.134 -3.051 1.00 0.00 C ATOM 288 C VAL A 18 1.885 -5.457 -2.917 1.00 0.00 C ATOM 289 O VAL A 18 2.608 -5.718 -1.977 1.00 0.00 O ATOM 290 CB VAL A 18 0.500 -7.168 -4.192 1.00 0.00 C ATOM 291 CG1 VAL A 18 0.714 -6.443 -5.517 1.00 0.00 C ATOM 292 CG2 VAL A 18 1.614 -8.206 -3.985 1.00 0.00 C ATOM 0 H VAL A 18 -1.045 -5.172 -4.193 1.00 0.00 H new ATOM 0 HA VAL A 18 0.296 -6.652 -2.115 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.458 -7.688 -4.200 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.714 -7.167 -6.332 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.089 -5.722 -5.671 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.671 -5.921 -5.496 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.595 -8.928 -4.802 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.581 -7.703 -3.967 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.457 -8.724 -3.039 1.00 0.00 H new ATOM 302 N GLU A 19 2.217 -4.569 -3.828 1.00 0.00 N ATOM 303 CA GLU A 19 3.528 -3.826 -3.758 1.00 0.00 C ATOM 304 C GLU A 19 3.435 -2.765 -2.659 1.00 0.00 C ATOM 305 O GLU A 19 4.387 -2.511 -1.948 1.00 0.00 O ATOM 306 CB GLU A 19 3.872 -3.170 -5.106 1.00 0.00 C ATOM 307 CG GLU A 19 5.306 -2.610 -5.048 1.00 0.00 C ATOM 308 CD GLU A 19 5.839 -2.338 -6.460 1.00 0.00 C ATOM 309 OE1 GLU A 19 6.135 -3.294 -7.159 1.00 0.00 O ATOM 310 OE2 GLU A 19 5.960 -1.177 -6.809 1.00 0.00 O ATOM 0 H GLU A 19 1.632 -4.322 -4.626 1.00 0.00 H new ATOM 0 HA GLU A 19 4.324 -4.533 -3.527 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.787 -3.900 -5.911 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.165 -2.370 -5.325 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.319 -1.689 -4.465 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.958 -3.319 -4.538 1.00 0.00 H new ATOM 317 N TRP A 20 2.265 -2.206 -2.495 1.00 0.00 N ATOM 318 CA TRP A 20 1.995 -1.210 -1.411 1.00 0.00 C ATOM 319 C TRP A 20 2.297 -1.874 -0.077 1.00 0.00 C ATOM 320 O TRP A 20 3.046 -1.375 0.741 1.00 0.00 O ATOM 321 CB TRP A 20 0.490 -0.872 -1.453 1.00 0.00 C ATOM 322 CG TRP A 20 0.101 0.245 -0.526 1.00 0.00 C ATOM 323 CD1 TRP A 20 -0.409 1.379 -0.970 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.125 0.367 0.947 1.00 0.00 C ATOM 325 NE1 TRP A 20 -0.709 2.193 0.099 1.00 0.00 N ATOM 326 CE2 TRP A 20 -0.385 1.628 1.293 1.00 0.00 C ATOM 327 CE3 TRP A 20 0.531 -0.461 1.994 1.00 0.00 C ATOM 328 CZ2 TRP A 20 -0.488 2.057 2.616 1.00 0.00 C ATOM 329 CZ3 TRP A 20 0.434 -0.043 3.330 1.00 0.00 C ATOM 330 CH2 TRP A 20 -0.072 1.218 3.640 1.00 0.00 C ATOM 0 H TRP A 20 1.458 -2.404 -3.087 1.00 0.00 H new ATOM 0 HA TRP A 20 2.601 -0.313 -1.539 1.00 0.00 H new ATOM 0 HB2 TRP A 20 0.215 -0.600 -2.472 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.082 -1.763 -1.195 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.566 1.629 -2.009 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -1.128 3.118 0.006 1.00 0.00 H new ATOM 0 HE3 TRP A 20 0.927 -1.441 1.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -0.888 3.034 2.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.754 -0.703 4.123 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.140 1.540 4.669 1.00 0.00 H new ATOM 341 N LEU A 21 1.664 -2.997 0.118 1.00 0.00 N ATOM 342 CA LEU A 21 1.788 -3.775 1.399 1.00 0.00 C ATOM 343 C LEU A 21 3.070 -4.647 1.460 1.00 0.00 C ATOM 344 O LEU A 21 3.294 -5.322 2.451 1.00 0.00 O ATOM 345 CB LEU A 21 0.520 -4.648 1.588 1.00 0.00 C ATOM 346 CG LEU A 21 -0.738 -3.829 2.045 1.00 0.00 C ATOM 347 CD1 LEU A 21 -0.468 -3.064 3.348 1.00 0.00 C ATOM 348 CD2 LEU A 21 -1.212 -2.815 0.979 1.00 0.00 C ATOM 0 H LEU A 21 1.047 -3.425 -0.572 1.00 0.00 H new ATOM 0 HA LEU A 21 1.875 -3.057 2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.293 -5.154 0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.728 -5.423 2.326 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.523 -4.569 2.199 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.360 -2.508 3.635 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.211 -3.770 4.138 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.359 -2.370 3.198 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.085 -2.278 1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.411 -2.106 0.770 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.475 -3.345 0.064 1.00 0.00 H new ATOM 360 N ARG A 22 3.926 -4.602 0.454 1.00 0.00 N ATOM 361 CA ARG A 22 5.217 -5.386 0.486 1.00 0.00 C ATOM 362 C ARG A 22 6.405 -4.399 0.613 1.00 0.00 C ATOM 363 O ARG A 22 7.345 -4.663 1.337 1.00 0.00 O ATOM 364 CB ARG A 22 5.348 -6.299 -0.769 1.00 0.00 C ATOM 365 CG ARG A 22 5.757 -5.527 -2.030 1.00 0.00 C ATOM 366 CD ARG A 22 7.276 -5.560 -2.221 1.00 0.00 C ATOM 367 NE ARG A 22 7.668 -4.419 -3.102 1.00 0.00 N ATOM 368 CZ ARG A 22 8.289 -4.635 -4.232 1.00 0.00 C ATOM 369 NH1 ARG A 22 7.635 -5.137 -5.251 1.00 0.00 N ATOM 370 NH2 ARG A 22 9.560 -4.336 -4.343 1.00 0.00 N ATOM 0 H ARG A 22 3.785 -4.052 -0.393 1.00 0.00 H new ATOM 0 HA ARG A 22 5.221 -6.048 1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.085 -7.077 -0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.397 -6.800 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.267 -5.961 -2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.418 -4.494 -1.955 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.781 -5.485 -1.258 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.581 -6.506 -2.668 1.00 0.00 H new ATOM 0 HE ARG A 22 7.449 -3.464 -2.820 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.643 -5.358 -5.162 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.118 -5.306 -6.133 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.061 -3.936 -3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.048 -4.503 -5.223 1.00 0.00 H new ATOM 384 N LYS A 23 6.350 -3.258 -0.068 1.00 0.00 N ATOM 385 CA LYS A 23 7.446 -2.233 0.015 1.00 0.00 C ATOM 386 C LYS A 23 7.348 -1.473 1.351 1.00 0.00 C ATOM 387 O LYS A 23 8.357 -1.122 1.922 1.00 0.00 O ATOM 388 CB LYS A 23 7.311 -1.238 -1.151 1.00 0.00 C ATOM 389 CG LYS A 23 8.599 -1.218 -1.979 1.00 0.00 C ATOM 390 CD LYS A 23 8.279 -0.721 -3.394 1.00 0.00 C ATOM 391 CE LYS A 23 9.582 -0.402 -4.142 1.00 0.00 C ATOM 392 NZ LYS A 23 10.015 0.997 -3.840 1.00 0.00 N ATOM 0 H LYS A 23 5.578 -2.999 -0.683 1.00 0.00 H new ATOM 0 HA LYS A 23 8.412 -2.735 -0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.468 -1.518 -1.783 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.102 -0.240 -0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.337 -0.567 -1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.035 -2.216 -2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.714 -1.479 -3.936 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.651 0.169 -3.343 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.362 -1.104 -3.847 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.434 -0.522 -5.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.897 1.205 -4.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.275 1.662 -4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.174 1.098 -2.817 1.00 0.00 H new ATOM 406 N LYS A 24 6.136 -1.223 1.849 1.00 0.00 N ATOM 407 CA LYS A 24 5.950 -0.487 3.161 1.00 0.00 C ATOM 408 C LYS A 24 6.860 -1.072 4.273 1.00 0.00 C ATOM 409 O LYS A 24 7.353 -0.334 5.109 1.00 0.00 O ATOM 410 CB LYS A 24 4.471 -0.581 3.595 1.00 0.00 C ATOM 411 CG LYS A 24 3.848 0.823 3.641 1.00 0.00 C ATOM 412 CD LYS A 24 3.543 1.311 2.215 1.00 0.00 C ATOM 413 CE LYS A 24 2.997 2.744 2.258 1.00 0.00 C ATOM 414 NZ LYS A 24 4.109 3.715 2.029 1.00 0.00 N ATOM 0 H LYS A 24 5.266 -1.501 1.395 1.00 0.00 H new ATOM 0 HA LYS A 24 6.231 0.556 3.012 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.918 -1.211 2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.400 -1.052 4.575 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.932 0.804 4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.530 1.516 4.133 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.448 1.276 1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.816 0.650 1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.227 2.873 1.497 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.527 2.935 3.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.735 4.685 2.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.829 3.599 2.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.538 3.538 1.098 1.00 0.00 H new