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= -0.08 K(o=-0.08,f=-3.1!) 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+ -161:sc= 0.0436 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.255) USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 12 -3.856 3.692 -5.018 1.00 0.00 N ATOM 187 CA LEU A 12 -3.871 2.341 -4.334 1.00 0.00 C ATOM 188 C LEU A 12 -5.042 1.486 -4.859 1.00 0.00 C ATOM 189 O LEU A 12 -6.125 1.986 -5.122 1.00 0.00 O ATOM 190 CB LEU A 12 -3.995 2.511 -2.799 1.00 0.00 C ATOM 191 CG LEU A 12 -2.874 1.746 -2.042 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.469 2.040 -2.614 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.893 2.187 -0.578 1.00 0.00 C ATOM 0 HA LEU A 12 -2.932 1.835 -4.559 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.948 3.570 -2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.969 2.148 -2.470 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.067 0.679 -2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.722 1.481 -2.050 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.432 1.740 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.260 3.107 -2.535 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.112 1.660 -0.029 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.717 3.261 -0.519 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.864 1.954 -0.141 1.00 0.00 H new ATOM 205 N ASN A 13 -4.808 0.195 -5.006 1.00 0.00 N ATOM 206 CA ASN A 13 -5.859 -0.767 -5.513 1.00 0.00 C ATOM 207 C ASN A 13 -5.348 -2.213 -5.312 1.00 0.00 C ATOM 208 O ASN A 13 -4.261 -2.405 -4.816 1.00 0.00 O ATOM 209 CB ASN A 13 -6.156 -0.502 -7.011 1.00 0.00 C ATOM 210 CG ASN A 13 -4.858 -0.474 -7.837 1.00 0.00 C ATOM 211 OD1 ASN A 13 -4.387 -1.503 -8.278 1.00 0.00 O ATOM 212 ND2 ASN A 13 -4.258 0.665 -8.064 1.00 0.00 N ATOM 0 H ASN A 13 -3.912 -0.243 -4.791 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.785 -0.625 -4.956 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.819 -1.277 -7.396 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.680 0.448 -7.119 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.397 0.688 -8.610 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.651 1.531 -7.695 1.00 0.00 H new ATOM 219 N SER A 14 -6.121 -3.227 -5.679 1.00 0.00 N ATOM 220 CA SER A 14 -5.674 -4.668 -5.488 1.00 0.00 C ATOM 221 C SER A 14 -4.242 -4.894 -6.031 1.00 0.00 C ATOM 222 O SER A 14 -3.402 -5.440 -5.332 1.00 0.00 O ATOM 223 CB SER A 14 -6.650 -5.616 -6.199 1.00 0.00 C ATOM 224 OG SER A 14 -7.905 -5.590 -5.529 1.00 0.00 O ATOM 0 H SER A 14 -7.043 -3.121 -6.103 1.00 0.00 H new ATOM 0 HA SER A 14 -5.669 -4.878 -4.418 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.774 -5.315 -7.239 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.250 -6.630 -6.206 1.00 0.00 H new ATOM 0 HG SER A 14 -8.530 -6.193 -5.982 1.00 0.00 H new ATOM 230 N MET A 15 -3.950 -4.451 -7.249 1.00 0.00 N ATOM 231 CA MET A 15 -2.560 -4.606 -7.817 1.00 0.00 C ATOM 232 C MET A 15 -1.603 -3.632 -7.091 1.00 0.00 C ATOM 233 O MET A 15 -0.459 -3.971 -6.836 1.00 0.00 O ATOM 234 CB MET A 15 -2.574 -4.307 -9.325 1.00 0.00 C ATOM 235 CG MET A 15 -1.251 -4.753 -9.958 1.00 0.00 C ATOM 236 SD MET A 15 -1.473 -4.969 -11.743 1.00 0.00 S ATOM 237 CE MET A 15 -1.996 -6.701 -11.708 1.00 0.00 C ATOM 0 H MET A 15 -4.616 -3.990 -7.869 1.00 0.00 H new ATOM 0 HA MET A 15 -2.216 -5.630 -7.668 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.407 -4.825 -9.800 1.00 0.00 H new ATOM 0 HB3 MET A 15 -2.726 -3.241 -9.492 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.476 -4.011 -9.765 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.917 -5.688 -9.507 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.189 -7.043 -12.725 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.209 -7.310 -11.263 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.906 -6.794 -11.115 1.00 0.00 H new ATOM 247 N GLU A 16 -2.079 -2.449 -6.712 1.00 0.00 N ATOM 248 CA GLU A 16 -1.224 -1.478 -5.948 1.00 0.00 C ATOM 249 C GLU A 16 -1.468 -1.706 -4.431 1.00 0.00 C ATOM 250 O GLU A 16 -1.704 -0.787 -3.666 1.00 0.00 O ATOM 251 CB GLU A 16 -1.580 -0.045 -6.358 1.00 0.00 C ATOM 252 CG GLU A 16 -0.342 0.847 -6.218 1.00 0.00 C ATOM 253 CD GLU A 16 -0.722 2.334 -6.342 1.00 0.00 C ATOM 254 OE1 GLU A 16 -1.499 2.676 -7.227 1.00 0.00 O ATOM 255 OE2 GLU A 16 -0.218 3.112 -5.550 1.00 0.00 O ATOM 0 H GLU A 16 -3.026 -2.123 -6.904 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.168 -1.635 -6.169 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.939 -0.028 -7.387 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.388 0.334 -5.732 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.134 0.668 -5.254 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.387 0.588 -6.986 1.00 0.00 H new ATOM 262 N ARG A 17 -1.398 -2.957 -4.024 1.00 0.00 N ATOM 263 CA ARG A 17 -1.594 -3.384 -2.591 1.00 0.00 C ATOM 264 C ARG A 17 -0.694 -4.583 -2.364 1.00 0.00 C ATOM 265 O ARG A 17 0.160 -4.573 -1.527 1.00 0.00 O ATOM 266 CB ARG A 17 -3.064 -3.776 -2.312 1.00 0.00 C ATOM 267 CG ARG A 17 -3.923 -2.535 -2.024 1.00 0.00 C ATOM 268 CD ARG A 17 -3.714 -2.063 -0.588 1.00 0.00 C ATOM 269 NE ARG A 17 -4.974 -2.217 0.192 1.00 0.00 N ATOM 270 CZ ARG A 17 -5.743 -1.179 0.403 1.00 0.00 C ATOM 271 NH1 ARG A 17 -5.513 -0.395 1.429 1.00 0.00 N ATOM 272 NH2 ARG A 17 -6.732 -0.922 -0.421 1.00 0.00 N ATOM 0 H ARG A 17 -1.204 -3.734 -4.655 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.349 -2.561 -1.920 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.470 -4.312 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.107 -4.457 -1.462 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.662 -1.736 -2.718 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.975 -2.768 -2.187 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.915 -2.639 -0.121 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.399 -1.019 -0.582 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.237 -3.131 0.561 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.737 -0.595 2.060 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.110 0.415 1.596 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.899 -1.530 -1.223 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.333 -0.114 -0.260 1.00 0.00 H new ATOM 286 N VAL A 18 -0.858 -5.576 -3.172 1.00 0.00 N ATOM 287 CA VAL A 18 0.014 -6.803 -3.137 1.00 0.00 C ATOM 288 C VAL A 18 1.517 -6.387 -3.150 1.00 0.00 C ATOM 289 O VAL A 18 2.339 -6.961 -2.458 1.00 0.00 O ATOM 290 CB VAL A 18 -0.324 -7.637 -4.390 1.00 0.00 C ATOM 291 CG1 VAL A 18 -0.089 -6.773 -5.632 1.00 0.00 C ATOM 292 CG2 VAL A 18 0.549 -8.893 -4.467 1.00 0.00 C ATOM 0 H VAL A 18 -1.584 -5.604 -3.888 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.164 -7.383 -2.232 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.366 -7.952 -4.336 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.324 -7.350 -6.526 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.730 -5.892 -5.589 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.955 -6.461 -5.666 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.290 -9.462 -5.360 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.599 -8.604 -4.513 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.381 -9.508 -3.583 1.00 0.00 H new ATOM 302 N GLU A 19 1.830 -5.364 -3.921 1.00 0.00 N ATOM 303 CA GLU A 19 3.225 -4.818 -4.018 1.00 0.00 C ATOM 304 C GLU A 19 3.387 -3.644 -3.042 1.00 0.00 C ATOM 305 O GLU A 19 4.440 -3.468 -2.453 1.00 0.00 O ATOM 306 CB GLU A 19 3.514 -4.363 -5.461 1.00 0.00 C ATOM 307 CG GLU A 19 5.031 -4.190 -5.673 1.00 0.00 C ATOM 308 CD GLU A 19 5.725 -5.561 -5.720 1.00 0.00 C ATOM 309 OE1 GLU A 19 6.096 -6.054 -4.667 1.00 0.00 O ATOM 310 OE2 GLU A 19 5.883 -6.090 -6.804 1.00 0.00 O ATOM 0 H GLU A 19 1.152 -4.872 -4.504 1.00 0.00 H new ATOM 0 HA GLU A 19 3.938 -5.599 -3.753 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.123 -5.096 -6.166 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.002 -3.422 -5.662 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.216 -3.650 -6.602 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.451 -3.590 -4.866 1.00 0.00 H new ATOM 317 N TRP A 20 2.330 -2.883 -2.843 1.00 0.00 N ATOM 318 CA TRP A 20 2.347 -1.738 -1.863 1.00 0.00 C ATOM 319 C TRP A 20 2.651 -2.322 -0.492 1.00 0.00 C ATOM 320 O TRP A 20 3.592 -1.923 0.179 1.00 0.00 O ATOM 321 CB TRP A 20 0.971 -0.966 -1.951 1.00 0.00 C ATOM 322 CG TRP A 20 0.206 -0.673 -0.650 1.00 0.00 C ATOM 323 CD1 TRP A 20 -1.125 -0.729 -0.548 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.650 -0.199 0.651 1.00 0.00 C ATOM 325 NE1 TRP A 20 -1.514 -0.381 0.741 1.00 0.00 N ATOM 326 CE2 TRP A 20 -0.450 -0.029 1.506 1.00 0.00 C ATOM 327 CE3 TRP A 20 1.878 0.070 1.145 1.00 0.00 C ATOM 328 CZ2 TRP A 20 -0.303 0.414 2.822 1.00 0.00 C ATOM 329 CZ3 TRP A 20 2.070 0.519 2.457 1.00 0.00 C ATOM 330 CH2 TRP A 20 0.972 0.698 3.299 1.00 0.00 C ATOM 0 H TRP A 20 1.441 -3.009 -3.326 1.00 0.00 H new ATOM 0 HA TRP A 20 3.117 -0.999 -2.084 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.157 -0.013 -2.447 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.311 -1.540 -2.601 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -1.798 -1.003 -1.347 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.479 -0.389 1.070 1.00 0.00 H new ATOM 0 HE3 TRP A 20 2.739 -0.066 0.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.166 0.534 3.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.067 0.727 2.817 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.111 1.053 4.310 1.00 0.00 H new ATOM 341 N LEU A 21 1.907 -3.314 -0.127 1.00 0.00 N ATOM 342 CA LEU A 21 2.123 -3.997 1.184 1.00 0.00 C ATOM 343 C LEU A 21 3.481 -4.716 1.200 1.00 0.00 C ATOM 344 O LEU A 21 4.136 -4.774 2.228 1.00 0.00 O ATOM 345 CB LEU A 21 0.999 -5.025 1.461 1.00 0.00 C ATOM 346 CG LEU A 21 -0.298 -4.371 1.994 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.002 -3.399 3.135 1.00 0.00 C ATOM 348 CD2 LEU A 21 -1.026 -3.613 0.888 1.00 0.00 C ATOM 0 H LEU A 21 1.142 -3.694 -0.685 1.00 0.00 H new ATOM 0 HA LEU A 21 2.108 -3.234 1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.775 -5.567 0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.354 -5.758 2.185 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.932 -5.178 2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.928 -2.955 3.489 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.482 -3.936 3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.666 -2.612 2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.934 -3.164 1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.377 -2.830 0.496 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.288 -4.303 0.086 1.00 0.00 H new ATOM 360 N ARG A 22 3.898 -5.232 0.059 1.00 0.00 N ATOM 361 CA ARG A 22 5.231 -5.934 -0.067 1.00 0.00 C ATOM 362 C ARG A 22 6.342 -4.995 0.443 1.00 0.00 C ATOM 363 O ARG A 22 7.205 -5.413 1.196 1.00 0.00 O ATOM 364 CB ARG A 22 5.495 -6.305 -1.539 1.00 0.00 C ATOM 365 CG ARG A 22 5.912 -7.780 -1.652 1.00 0.00 C ATOM 366 CD ARG A 22 7.415 -7.928 -1.372 1.00 0.00 C ATOM 367 NE ARG A 22 8.203 -7.423 -2.540 1.00 0.00 N ATOM 368 CZ ARG A 22 8.603 -8.248 -3.475 1.00 0.00 C ATOM 369 NH1 ARG A 22 9.716 -8.923 -3.317 1.00 0.00 N ATOM 370 NH2 ARG A 22 7.892 -8.392 -4.565 1.00 0.00 N ATOM 0 H ARG A 22 3.361 -5.196 -0.808 1.00 0.00 H new ATOM 0 HA ARG A 22 5.220 -6.848 0.527 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.598 -6.127 -2.132 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.279 -5.666 -1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.342 -8.382 -0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.681 -8.156 -2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.683 -7.372 -0.474 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.657 -8.974 -1.184 1.00 0.00 H new ATOM 0 HE ARG A 22 8.430 -6.431 -2.608 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.268 -8.805 -2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.030 -9.566 -4.044 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.029 -7.862 -4.684 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.202 -9.034 -5.295 1.00 0.00 H new ATOM 384 N LYS A 23 6.283 -3.717 0.080 1.00 0.00 N ATOM 385 CA LYS A 23 7.280 -2.728 0.590 1.00 0.00 C ATOM 386 C LYS A 23 6.763 -2.255 1.961 1.00 0.00 C ATOM 387 O LYS A 23 7.009 -2.936 2.939 1.00 0.00 O ATOM 388 CB LYS A 23 7.434 -1.554 -0.401 1.00 0.00 C ATOM 389 CG LYS A 23 8.407 -1.936 -1.528 1.00 0.00 C ATOM 390 CD LYS A 23 7.628 -2.236 -2.817 1.00 0.00 C ATOM 391 CE LYS A 23 7.587 -3.750 -3.064 1.00 0.00 C ATOM 392 NZ LYS A 23 8.415 -4.097 -4.259 1.00 0.00 N ATOM 0 H LYS A 23 5.580 -3.330 -0.550 1.00 0.00 H new ATOM 0 HA LYS A 23 8.270 -3.173 0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.463 -1.294 -0.822 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.801 -0.672 0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.113 -1.124 -1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.991 -2.809 -1.235 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.614 -1.844 -2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.099 -1.734 -3.662 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.960 -4.280 -2.187 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.558 -4.074 -3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.138 -5.035 -4.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.264 -3.387 -5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.420 -4.110 -3.993 1.00 0.00 H new ATOM 406 N LYS A 24 6.027 -1.131 2.060 1.00 0.00 N ATOM 407 CA LYS A 24 5.493 -0.667 3.402 1.00 0.00 C ATOM 408 C LYS A 24 6.658 -0.528 4.424 1.00 0.00 C ATOM 409 O LYS A 24 6.445 -0.730 5.595 1.00 0.00 O ATOM 410 CB LYS A 24 4.476 -1.736 3.884 1.00 0.00 C ATOM 411 CG LYS A 24 3.489 -1.146 4.900 1.00 0.00 C ATOM 412 CD LYS A 24 2.153 -1.904 4.807 1.00 0.00 C ATOM 413 CE LYS A 24 1.427 -1.876 6.160 1.00 0.00 C ATOM 414 NZ LYS A 24 1.155 -3.273 6.632 1.00 0.00 N ATOM 0 H LYS A 24 5.783 -0.531 1.272 1.00 0.00 H new ATOM 0 HA LYS A 24 5.013 0.308 3.313 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.928 -2.132 3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.010 -2.572 4.335 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.896 -1.225 5.908 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.334 -0.086 4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.524 -1.452 4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.333 -2.936 4.505 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.034 -1.348 6.895 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.490 -1.327 6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.918 -3.257 7.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.358 -3.671 6.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.000 -3.860 6.483 1.00 0.00 H new