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 13 ASN : amide:sc= 0.389 X(o=0.39,f=0) 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+ 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 -5.725 2.573 -2.294 1.00 0.00 N ATOM 187 CA LEU A 12 -4.994 2.009 -3.490 1.00 0.00 C ATOM 188 C LEU A 12 -5.787 0.814 -4.088 1.00 0.00 C ATOM 189 O LEU A 12 -6.654 0.244 -3.440 1.00 0.00 O ATOM 190 CB LEU A 12 -3.555 1.565 -3.093 1.00 0.00 C ATOM 191 CG LEU A 12 -3.538 0.312 -2.185 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.087 -0.064 -1.894 1.00 0.00 C ATOM 193 CD2 LEU A 12 -4.238 0.588 -0.846 1.00 0.00 C ATOM 0 HA LEU A 12 -4.914 2.789 -4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.982 1.360 -3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.056 2.386 -2.579 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.062 -0.493 -2.700 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.061 -0.946 -1.254 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.572 -0.279 -2.830 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.591 0.765 -1.389 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.210 -0.310 -0.229 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.726 1.399 -0.328 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.275 0.871 -1.029 1.00 0.00 H new ATOM 205 N ASN A 13 -5.494 0.451 -5.325 1.00 0.00 N ATOM 206 CA ASN A 13 -6.214 -0.687 -6.015 1.00 0.00 C ATOM 207 C ASN A 13 -5.701 -2.066 -5.526 1.00 0.00 C ATOM 208 O ASN A 13 -4.861 -2.146 -4.647 1.00 0.00 O ATOM 209 CB ASN A 13 -5.991 -0.563 -7.534 1.00 0.00 C ATOM 210 CG ASN A 13 -6.913 0.521 -8.103 1.00 0.00 C ATOM 211 OD1 ASN A 13 -8.033 0.244 -8.476 1.00 0.00 O ATOM 212 ND2 ASN A 13 -6.489 1.755 -8.184 1.00 0.00 N ATOM 0 H ASN A 13 -4.777 0.901 -5.894 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.275 -0.624 -5.775 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.950 -0.314 -7.740 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.192 -1.518 -8.020 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.100 2.480 -8.560 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.548 1.992 -7.871 1.00 0.00 H new ATOM 219 N SER A 14 -6.219 -3.150 -6.101 1.00 0.00 N ATOM 220 CA SER A 14 -5.790 -4.546 -5.700 1.00 0.00 C ATOM 221 C SER A 14 -4.323 -4.797 -6.110 1.00 0.00 C ATOM 222 O SER A 14 -3.529 -5.231 -5.294 1.00 0.00 O ATOM 223 CB SER A 14 -6.707 -5.590 -6.362 1.00 0.00 C ATOM 224 OG SER A 14 -6.805 -5.337 -7.762 1.00 0.00 O ATOM 0 H SER A 14 -6.926 -3.122 -6.836 1.00 0.00 H new ATOM 0 HA SER A 14 -5.870 -4.637 -4.617 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.313 -6.592 -6.192 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.697 -5.556 -5.908 1.00 0.00 H new ATOM 0 HG SER A 14 -7.389 -6.007 -8.175 1.00 0.00 H new ATOM 230 N MET A 15 -3.948 -4.485 -7.352 1.00 0.00 N ATOM 231 CA MET A 15 -2.507 -4.654 -7.796 1.00 0.00 C ATOM 232 C MET A 15 -1.619 -3.645 -7.035 1.00 0.00 C ATOM 233 O MET A 15 -0.439 -3.881 -6.847 1.00 0.00 O ATOM 234 CB MET A 15 -2.393 -4.432 -9.313 1.00 0.00 C ATOM 235 CG MET A 15 -1.133 -5.119 -9.851 1.00 0.00 C ATOM 236 SD MET A 15 -0.859 -4.617 -11.571 1.00 0.00 S ATOM 237 CE MET A 15 0.117 -3.132 -11.228 1.00 0.00 C ATOM 0 H MET A 15 -4.577 -4.123 -8.069 1.00 0.00 H new ATOM 0 HA MET A 15 -2.172 -5.667 -7.572 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.276 -4.829 -9.814 1.00 0.00 H new ATOM 0 HB3 MET A 15 -2.356 -3.365 -9.531 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.271 -4.850 -9.241 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.242 -6.202 -9.790 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.398 -2.656 -12.168 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.475 -2.437 -10.632 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.017 -3.407 -10.678 1.00 0.00 H new ATOM 247 N GLU A 16 -2.190 -2.560 -6.538 1.00 0.00 N ATOM 248 CA GLU A 16 -1.403 -1.606 -5.706 1.00 0.00 C ATOM 249 C GLU A 16 -1.307 -2.213 -4.284 1.00 0.00 C ATOM 250 O GLU A 16 -0.348 -1.985 -3.583 1.00 0.00 O ATOM 251 CB GLU A 16 -2.112 -0.251 -5.632 1.00 0.00 C ATOM 252 CG GLU A 16 -2.127 0.421 -7.012 1.00 0.00 C ATOM 253 CD GLU A 16 -2.528 1.892 -6.861 1.00 0.00 C ATOM 254 OE1 GLU A 16 -1.650 2.709 -6.640 1.00 0.00 O ATOM 255 OE2 GLU A 16 -3.710 2.176 -6.964 1.00 0.00 O ATOM 0 H GLU A 16 -3.167 -2.304 -6.679 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.415 -1.450 -6.140 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.133 -0.387 -5.275 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.606 0.393 -4.912 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.143 0.347 -7.475 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.828 -0.092 -7.670 1.00 0.00 H new ATOM 262 N ARG A 17 -2.309 -3.007 -3.871 1.00 0.00 N ATOM 263 CA ARG A 17 -2.326 -3.653 -2.509 1.00 0.00 C ATOM 264 C ARG A 17 -1.397 -4.892 -2.392 1.00 0.00 C ATOM 265 O ARG A 17 -1.550 -5.689 -1.478 1.00 0.00 O ATOM 266 CB ARG A 17 -3.775 -4.068 -2.176 1.00 0.00 C ATOM 267 CG ARG A 17 -4.007 -4.007 -0.660 1.00 0.00 C ATOM 268 CD ARG A 17 -4.298 -2.556 -0.244 1.00 0.00 C ATOM 269 NE ARG A 17 -5.767 -2.220 -0.328 1.00 0.00 N ATOM 270 CZ ARG A 17 -6.590 -2.906 -1.085 1.00 0.00 C ATOM 271 NH1 ARG A 17 -7.165 -3.976 -0.597 1.00 0.00 N ATOM 272 NH2 ARG A 17 -6.829 -2.520 -2.313 1.00 0.00 N ATOM 0 H ARG A 17 -3.123 -3.228 -4.444 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.946 -2.916 -1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.477 -3.408 -2.686 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.965 -5.078 -2.540 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.842 -4.650 -0.383 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.129 -4.379 -0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.949 -2.396 0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.735 -1.877 -0.884 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.130 -1.439 0.218 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.971 -4.267 0.361 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.807 -4.518 -1.175 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.375 -1.685 -2.683 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.469 -3.055 -2.900 1.00 0.00 H new ATOM 286 N VAL A 18 -0.443 -5.054 -3.278 1.00 0.00 N ATOM 287 CA VAL A 18 0.502 -6.225 -3.203 1.00 0.00 C ATOM 288 C VAL A 18 1.959 -5.719 -3.157 1.00 0.00 C ATOM 289 O VAL A 18 2.742 -6.164 -2.339 1.00 0.00 O ATOM 290 CB VAL A 18 0.237 -7.176 -4.397 1.00 0.00 C ATOM 291 CG1 VAL A 18 0.152 -6.372 -5.682 1.00 0.00 C ATOM 292 CG2 VAL A 18 1.344 -8.232 -4.525 1.00 0.00 C ATOM 0 H VAL A 18 -0.274 -4.421 -4.059 1.00 0.00 H new ATOM 0 HA VAL A 18 0.333 -6.793 -2.288 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.707 -7.690 -4.217 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.034 -7.044 -6.520 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.662 -5.651 -5.607 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.091 -5.843 -5.843 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.129 -8.884 -5.372 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.302 -7.737 -4.682 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.388 -8.826 -3.612 1.00 0.00 H new ATOM 302 N GLU A 19 2.292 -4.766 -3.993 1.00 0.00 N ATOM 303 CA GLU A 19 3.673 -4.154 -3.993 1.00 0.00 C ATOM 304 C GLU A 19 3.757 -3.212 -2.793 1.00 0.00 C ATOM 305 O GLU A 19 4.688 -3.262 -2.013 1.00 0.00 O ATOM 306 CB GLU A 19 3.912 -3.380 -5.305 1.00 0.00 C ATOM 307 CG GLU A 19 5.403 -3.433 -5.705 1.00 0.00 C ATOM 308 CD GLU A 19 6.276 -2.498 -4.832 1.00 0.00 C ATOM 309 OE1 GLU A 19 5.814 -1.434 -4.439 1.00 0.00 O ATOM 310 OE2 GLU A 19 7.412 -2.864 -4.586 1.00 0.00 O ATOM 0 H GLU A 19 1.659 -4.375 -4.690 1.00 0.00 H new ATOM 0 HA GLU A 19 4.437 -4.928 -3.922 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.301 -3.806 -6.101 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.599 -2.343 -5.184 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.766 -4.457 -5.613 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.507 -3.151 -6.753 1.00 0.00 H new ATOM 317 N TRP A 20 2.733 -2.410 -2.634 1.00 0.00 N ATOM 318 CA TRP A 20 2.603 -1.470 -1.468 1.00 0.00 C ATOM 319 C TRP A 20 2.621 -2.304 -0.203 1.00 0.00 C ATOM 320 O TRP A 20 3.425 -2.103 0.684 1.00 0.00 O ATOM 321 CB TRP A 20 1.233 -0.772 -1.577 1.00 0.00 C ATOM 322 CG TRP A 20 0.987 0.320 -0.568 1.00 0.00 C ATOM 323 CD1 TRP A 20 0.667 1.555 -0.940 1.00 0.00 C ATOM 324 CD2 TRP A 20 0.954 0.329 0.913 1.00 0.00 C ATOM 325 NE1 TRP A 20 0.442 2.325 0.176 1.00 0.00 N ATOM 326 CE2 TRP A 20 0.622 1.631 1.335 1.00 0.00 C ATOM 327 CE3 TRP A 20 1.181 -0.626 1.917 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.518 1.974 2.683 1.00 0.00 C ATOM 329 CZ3 TRP A 20 1.078 -0.289 3.275 1.00 0.00 C ATOM 330 CH2 TRP A 20 0.750 1.011 3.658 1.00 0.00 C ATOM 0 H TRP A 20 1.951 -2.365 -3.288 1.00 0.00 H new ATOM 0 HA TRP A 20 3.407 -0.734 -1.456 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.137 -0.349 -2.577 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.451 -1.524 -1.473 1.00 0.00 H new ATOM 0 HD1 TRP A 20 0.595 1.900 -1.961 1.00 0.00 H new ATOM 0 HE1 TRP A 20 0.170 3.308 0.141 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.439 -1.637 1.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 0.258 2.983 2.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 1.254 -1.042 4.029 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.677 1.268 4.704 1.00 0.00 H new ATOM 341 N LEU A 21 1.712 -3.241 -0.149 1.00 0.00 N ATOM 342 CA LEU A 21 1.576 -4.142 1.047 1.00 0.00 C ATOM 343 C LEU A 21 2.628 -5.277 0.943 1.00 0.00 C ATOM 344 O LEU A 21 2.306 -6.447 0.803 1.00 0.00 O ATOM 345 CB LEU A 21 0.135 -4.713 1.107 1.00 0.00 C ATOM 346 CG LEU A 21 -0.939 -3.631 1.447 1.00 0.00 C ATOM 347 CD1 LEU A 21 -0.662 -2.967 2.804 1.00 0.00 C ATOM 348 CD2 LEU A 21 -1.002 -2.537 0.369 1.00 0.00 C ATOM 0 H LEU A 21 1.042 -3.428 -0.895 1.00 0.00 H new ATOM 0 HA LEU A 21 1.755 -3.584 1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.109 -5.169 0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.095 -5.504 1.856 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.895 -4.153 1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.429 -2.220 3.007 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.675 -3.723 3.589 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.316 -2.486 2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.760 -1.802 0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.032 -2.046 0.292 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.259 -2.986 -0.591 1.00 0.00 H new ATOM 360 N ARG A 22 3.894 -4.890 1.000 1.00 0.00 N ATOM 361 CA ARG A 22 5.066 -5.837 0.896 1.00 0.00 C ATOM 362 C ARG A 22 6.356 -4.979 0.913 1.00 0.00 C ATOM 363 O ARG A 22 7.257 -5.210 1.700 1.00 0.00 O ATOM 364 CB ARG A 22 4.968 -6.635 -0.424 1.00 0.00 C ATOM 365 CG ARG A 22 6.241 -7.460 -0.678 1.00 0.00 C ATOM 366 CD ARG A 22 6.104 -8.248 -1.994 1.00 0.00 C ATOM 367 NE ARG A 22 5.696 -7.337 -3.116 1.00 0.00 N ATOM 368 CZ ARG A 22 6.572 -6.547 -3.686 1.00 0.00 C ATOM 369 NH1 ARG A 22 6.807 -5.364 -3.179 1.00 0.00 N ATOM 370 NH2 ARG A 22 7.202 -6.939 -4.765 1.00 0.00 N ATOM 0 H ARG A 22 4.170 -3.915 1.119 1.00 0.00 H new ATOM 0 HA ARG A 22 5.073 -6.547 1.723 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.104 -7.299 -0.386 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.806 -5.948 -1.255 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.108 -6.801 -0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.410 -8.147 0.151 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.051 -8.730 -2.236 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.365 -9.040 -1.875 1.00 0.00 H new ATOM 0 HE ARG A 22 4.728 -7.333 -3.437 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.309 -5.059 -2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.488 -4.746 -3.620 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.011 -7.859 -5.161 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.884 -6.324 -5.209 1.00 0.00 H new ATOM 384 N LYS A 23 6.408 -3.967 0.056 1.00 0.00 N ATOM 385 CA LYS A 23 7.580 -3.030 -0.017 1.00 0.00 C ATOM 386 C LYS A 23 7.431 -1.893 1.028 1.00 0.00 C ATOM 387 O LYS A 23 8.417 -1.272 1.397 1.00 0.00 O ATOM 388 CB LYS A 23 7.627 -2.422 -1.426 1.00 0.00 C ATOM 389 CG LYS A 23 9.009 -1.827 -1.714 1.00 0.00 C ATOM 390 CD LYS A 23 8.847 -0.517 -2.501 1.00 0.00 C ATOM 391 CE LYS A 23 9.154 0.685 -1.595 1.00 0.00 C ATOM 392 NZ LYS A 23 10.634 0.820 -1.405 1.00 0.00 N ATOM 0 H LYS A 23 5.664 -3.753 -0.609 1.00 0.00 H new ATOM 0 HA LYS A 23 8.498 -3.578 0.195 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.394 -3.188 -2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.866 -1.647 -1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.538 -1.640 -0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.610 -2.535 -2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.517 -0.515 -3.361 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.831 -0.440 -2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.751 1.596 -2.037 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.665 0.557 -0.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.832 1.636 -0.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.008 -0.044 -0.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.091 0.963 -2.328 1.00 0.00 H new ATOM 406 N LYS A 24 6.211 -1.611 1.496 1.00 0.00 N ATOM 407 CA LYS A 24 5.988 -0.520 2.507 1.00 0.00 C ATOM 408 C LYS A 24 6.462 -0.995 3.904 1.00 0.00 C ATOM 409 O LYS A 24 5.671 -1.343 4.770 1.00 0.00 O ATOM 410 CB LYS A 24 4.493 -0.144 2.529 1.00 0.00 C ATOM 411 CG LYS A 24 4.266 1.110 3.379 1.00 0.00 C ATOM 412 CD LYS A 24 4.530 2.364 2.537 1.00 0.00 C ATOM 413 CE LYS A 24 4.699 3.578 3.457 1.00 0.00 C ATOM 414 NZ LYS A 24 6.124 3.693 3.891 1.00 0.00 N ATOM 0 H LYS A 24 5.363 -2.101 1.210 1.00 0.00 H new ATOM 0 HA LYS A 24 6.566 0.363 2.234 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.141 0.030 1.512 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.910 -0.973 2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.244 1.124 3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.927 1.097 4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.427 2.226 1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.703 2.531 1.847 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.394 4.485 2.936 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.051 3.478 4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.231 4.518 4.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.401 2.832 4.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.733 3.809 3.056 1.00 0.00 H new