USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.418 K(o=-0.42,f=-2.5!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.446 -3.244 -2.721 1.00 0.00 N ATOM 290 CA LEU A 20 -4.021 -2.584 -3.951 1.00 0.00 C ATOM 291 C LEU A 20 -3.011 -1.485 -3.640 1.00 0.00 C ATOM 292 O LEU A 20 -2.100 -1.223 -4.425 1.00 0.00 O ATOM 293 CB LEU A 20 -5.230 -2.000 -4.687 1.00 0.00 C ATOM 294 CG LEU A 20 -5.499 -2.601 -6.068 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.360 -2.276 -7.021 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.696 -4.106 -5.964 1.00 0.00 C ATOM 0 HA LEU A 20 -3.545 -3.323 -4.595 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.116 -2.140 -4.068 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.085 -0.925 -4.797 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.414 -2.161 -6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.568 -2.711 -7.998 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.264 -1.195 -7.118 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.430 -2.689 -6.631 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.886 -4.517 -6.955 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.798 -4.563 -5.548 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.545 -4.318 -5.314 1.00 0.00 H new ATOM 308 N ARG A 21 -3.179 -0.852 -2.484 1.00 0.00 N ATOM 309 CA ARG A 21 -2.284 0.208 -2.060 1.00 0.00 C ATOM 310 C ARG A 21 -1.052 -0.373 -1.385 1.00 0.00 C ATOM 311 O ARG A 21 0.049 0.164 -1.508 1.00 0.00 O ATOM 312 CB ARG A 21 -3.004 1.175 -1.115 1.00 0.00 C ATOM 313 CG ARG A 21 -3.233 2.552 -1.714 1.00 0.00 C ATOM 314 CD ARG A 21 -4.009 2.471 -3.020 1.00 0.00 C ATOM 315 NE ARG A 21 -4.981 3.553 -3.148 1.00 0.00 N ATOM 316 CZ ARG A 21 -4.663 4.795 -3.511 1.00 0.00 C ATOM 317 NH1 ARG A 21 -3.404 5.112 -3.784 1.00 0.00 N ATOM 318 NH2 ARG A 21 -5.609 5.720 -3.602 1.00 0.00 N ATOM 0 H ARG A 21 -3.930 -1.058 -1.825 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.966 0.762 -2.944 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.966 0.746 -0.833 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.420 1.278 -0.200 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.779 3.173 -1.003 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.273 3.038 -1.890 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.313 2.508 -3.858 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.525 1.512 -3.076 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.960 3.346 -2.948 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.674 4.403 -3.717 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.167 6.064 -4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.578 5.480 -3.394 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.367 6.671 -3.880 1.00 0.00 H new ATOM 332 N ASP A 22 -1.246 -1.478 -0.681 1.00 0.00 N ATOM 333 CA ASP A 22 -0.147 -2.141 0.003 1.00 0.00 C ATOM 334 C ASP A 22 0.808 -2.749 -1.009 1.00 0.00 C ATOM 335 O ASP A 22 2.015 -2.820 -0.777 1.00 0.00 O ATOM 336 CB ASP A 22 -0.671 -3.215 0.957 1.00 0.00 C ATOM 337 CG ASP A 22 -0.929 -2.676 2.351 1.00 0.00 C ATOM 338 OD1 ASP A 22 -0.235 -1.721 2.756 1.00 0.00 O ATOM 339 OD2 ASP A 22 -1.827 -3.210 3.037 1.00 0.00 O ATOM 0 H ASP A 22 -2.152 -1.933 -0.569 1.00 0.00 H new ATOM 0 HA ASP A 22 0.392 -1.399 0.592 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.594 -3.634 0.556 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.051 -4.030 1.014 1.00 0.00 H new ATOM 344 N TYR A 23 0.262 -3.163 -2.142 1.00 0.00 N ATOM 345 CA TYR A 23 1.068 -3.739 -3.205 1.00 0.00 C ATOM 346 C TYR A 23 2.082 -2.713 -3.682 1.00 0.00 C ATOM 347 O TYR A 23 3.189 -3.056 -4.099 1.00 0.00 O ATOM 348 CB TYR A 23 0.183 -4.192 -4.368 1.00 0.00 C ATOM 349 CG TYR A 23 0.946 -4.872 -5.483 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.493 -4.134 -6.526 1.00 0.00 C ATOM 351 CD2 TYR A 23 1.120 -6.250 -5.493 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.191 -4.751 -7.547 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.817 -6.874 -6.509 1.00 0.00 C ATOM 354 CZ TYR A 23 2.351 -6.120 -7.534 1.00 0.00 C ATOM 355 OH TYR A 23 3.046 -6.737 -8.547 1.00 0.00 O ATOM 0 H TYR A 23 -0.736 -3.111 -2.348 1.00 0.00 H new ATOM 0 HA TYR A 23 1.593 -4.613 -2.819 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.577 -4.876 -3.990 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.341 -3.326 -4.773 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.371 -3.061 -6.539 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.703 -6.844 -4.693 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.609 -4.163 -8.351 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.943 -7.947 -6.501 1.00 0.00 H new ATOM 0 HH TYR A 23 3.068 -7.704 -8.387 1.00 0.00 H new ATOM 365 N LEU A 24 1.696 -1.448 -3.593 1.00 0.00 N ATOM 366 CA LEU A 24 2.561 -0.352 -3.988 1.00 0.00 C ATOM 367 C LEU A 24 3.549 -0.037 -2.873 1.00 0.00 C ATOM 368 O LEU A 24 4.663 0.422 -3.124 1.00 0.00 O ATOM 369 CB LEU A 24 1.732 0.887 -4.333 1.00 0.00 C ATOM 370 CG LEU A 24 1.651 1.217 -5.824 1.00 0.00 C ATOM 371 CD1 LEU A 24 3.032 1.539 -6.375 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.026 0.062 -6.591 1.00 0.00 C ATOM 0 H LEU A 24 0.782 -1.157 -3.248 1.00 0.00 H new ATOM 0 HA LEU A 24 3.118 -0.650 -4.876 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.720 0.746 -3.952 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.153 1.745 -3.809 1.00 0.00 H new ATOM 0 HG LEU A 24 1.018 2.096 -5.949 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.955 1.771 -7.437 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.444 2.398 -5.845 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.688 0.679 -6.238 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.976 0.314 -7.650 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.633 -0.833 -6.459 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.020 -0.123 -6.214 1.00 0.00 H new ATOM 384 N ARG A 25 3.132 -0.297 -1.636 1.00 0.00 N ATOM 385 CA ARG A 25 3.976 -0.051 -0.480 1.00 0.00 C ATOM 386 C ARG A 25 4.973 -1.186 -0.286 1.00 0.00 C ATOM 387 O ARG A 25 6.054 -0.991 0.270 1.00 0.00 O ATOM 388 CB ARG A 25 3.122 0.119 0.778 1.00 0.00 C ATOM 389 CG ARG A 25 3.823 0.877 1.892 1.00 0.00 C ATOM 390 CD ARG A 25 2.833 1.617 2.777 1.00 0.00 C ATOM 391 NE ARG A 25 2.422 2.893 2.191 1.00 0.00 N ATOM 392 CZ ARG A 25 1.316 3.063 1.468 1.00 0.00 C ATOM 393 NH1 ARG A 25 0.492 2.047 1.240 1.00 0.00 N ATOM 394 NH2 ARG A 25 1.031 4.260 0.972 1.00 0.00 N ATOM 0 H ARG A 25 2.213 -0.678 -1.413 1.00 0.00 H new ATOM 0 HA ARG A 25 4.532 0.870 -0.656 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.204 0.644 0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.833 -0.865 1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.403 0.180 2.498 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.528 1.588 1.461 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.954 0.993 2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.282 1.795 3.754 1.00 0.00 H new ATOM 0 HE ARG A 25 3.020 3.704 2.346 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.703 1.124 1.620 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.352 2.189 0.685 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.658 5.046 1.145 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.185 4.394 0.418 1.00 0.00 H new ATOM 408 N GLN A 26 4.602 -2.374 -0.750 1.00 0.00 N ATOM 409 CA GLN A 26 5.456 -3.542 -0.633 1.00 0.00 C ATOM 410 C GLN A 26 6.260 -3.769 -1.911 1.00 0.00 C ATOM 411 O GLN A 26 7.251 -4.497 -1.906 1.00 0.00 O ATOM 412 CB GLN A 26 4.620 -4.782 -0.310 1.00 0.00 C ATOM 413 CG GLN A 26 5.250 -5.680 0.743 1.00 0.00 C ATOM 414 CD GLN A 26 4.361 -6.850 1.118 1.00 0.00 C ATOM 415 OE1 GLN A 26 4.714 -8.009 0.896 1.00 0.00 O ATOM 416 NE2 GLN A 26 3.201 -6.552 1.692 1.00 0.00 N ATOM 0 H GLN A 26 3.710 -2.550 -1.212 1.00 0.00 H new ATOM 0 HA GLN A 26 6.158 -3.364 0.182 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.635 -4.467 0.035 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.469 -5.357 -1.224 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.203 -6.057 0.371 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.466 -5.092 1.635 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.949 -5.577 1.857 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.562 -7.298 1.968 1.00 0.00 H new ATOM 425 N ILE A 27 5.832 -3.138 -3.003 1.00 0.00 N ATOM 426 CA ILE A 27 6.522 -3.271 -4.281 1.00 0.00 C ATOM 427 C ILE A 27 8.024 -3.063 -4.107 1.00 0.00 C ATOM 428 O ILE A 27 8.836 -3.807 -4.656 1.00 0.00 O ATOM 429 CB ILE A 27 5.959 -2.271 -5.323 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.889 -2.926 -6.703 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.784 -0.989 -5.381 1.00 0.00 C ATOM 432 CD1 ILE A 27 5.014 -4.159 -6.746 1.00 0.00 C ATOM 0 H ILE A 27 5.012 -2.531 -3.027 1.00 0.00 H new ATOM 0 HA ILE A 27 6.351 -4.282 -4.650 1.00 0.00 H new ATOM 0 HB ILE A 27 4.952 -1.997 -5.008 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.512 -2.199 -7.422 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.897 -3.195 -7.020 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.357 -0.315 -6.123 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.775 -0.506 -4.404 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.811 -1.229 -5.658 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.013 -4.569 -7.756 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.402 -4.905 -6.052 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.996 -3.893 -6.461 1.00 0.00 H new ATOM 444 N ASN A 28 8.375 -2.046 -3.332 1.00 0.00 N ATOM 445 CA ASN A 28 9.770 -1.730 -3.070 1.00 0.00 C ATOM 446 C ASN A 28 10.365 -2.701 -2.060 1.00 0.00 C ATOM 447 O ASN A 28 11.568 -2.958 -2.070 1.00 0.00 O ATOM 448 CB ASN A 28 9.908 -0.290 -2.569 1.00 0.00 C ATOM 449 CG ASN A 28 10.507 0.631 -3.614 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.129 0.178 -4.574 1.00 0.00 O ATOM 451 ND2 ASN A 28 10.321 1.934 -3.430 1.00 0.00 N ATOM 0 H ASN A 28 7.709 -1.424 -2.873 1.00 0.00 H new ATOM 0 HA ASN A 28 10.322 -1.829 -4.005 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.927 0.086 -2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.533 -0.277 -1.676 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.701 2.603 -4.100 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.798 2.265 -2.619 1.00 0.00 H new ATOM 458 N GLU A 29 9.517 -3.253 -1.191 1.00 0.00 N ATOM 459 CA GLU A 29 9.979 -4.204 -0.196 1.00 0.00 C ATOM 460 C GLU A 29 9.903 -5.626 -0.735 1.00 0.00 C ATOM 461 O GLU A 29 9.774 -6.592 0.019 1.00 0.00 O ATOM 462 CB GLU A 29 9.170 -4.075 1.097 1.00 0.00 C ATOM 463 CG GLU A 29 10.025 -4.086 2.353 1.00 0.00 C ATOM 464 CD GLU A 29 10.172 -2.709 2.971 1.00 0.00 C ATOM 465 OE1 GLU A 29 10.983 -1.910 2.457 1.00 0.00 O ATOM 466 OE2 GLU A 29 9.478 -2.430 3.970 1.00 0.00 O ATOM 0 H GLU A 29 8.517 -3.056 -1.161 1.00 0.00 H new ATOM 0 HA GLU A 29 11.021 -3.978 0.030 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.597 -3.149 1.066 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.452 -4.893 1.149 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.582 -4.763 3.084 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.013 -4.479 2.112 1.00 0.00 H new ATOM 473 N TYR A 30 10.006 -5.734 -2.049 1.00 0.00 N ATOM 474 CA TYR A 30 9.978 -7.009 -2.733 1.00 0.00 C ATOM 475 C TYR A 30 11.208 -7.142 -3.617 1.00 0.00 C ATOM 476 O TYR A 30 11.758 -8.230 -3.784 1.00 0.00 O ATOM 477 CB TYR A 30 8.703 -7.147 -3.569 1.00 0.00 C ATOM 478 CG TYR A 30 8.435 -8.559 -4.037 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.420 -9.618 -3.139 1.00 0.00 C ATOM 480 CD2 TYR A 30 8.195 -8.833 -5.378 1.00 0.00 C ATOM 481 CE1 TYR A 30 8.174 -10.911 -3.563 1.00 0.00 C ATOM 482 CE2 TYR A 30 7.949 -10.123 -5.810 1.00 0.00 C ATOM 483 CZ TYR A 30 7.939 -11.157 -4.899 1.00 0.00 C ATOM 484 OH TYR A 30 7.694 -12.442 -5.326 1.00 0.00 O ATOM 0 H TYR A 30 10.112 -4.933 -2.672 1.00 0.00 H new ATOM 0 HA TYR A 30 9.983 -7.807 -1.990 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.853 -6.801 -2.980 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.776 -6.493 -4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 30 8.604 -9.429 -2.092 1.00 0.00 H new ATOM 0 HD2 TYR A 30 8.201 -8.025 -6.095 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.166 -11.724 -2.852 1.00 0.00 H new ATOM 0 HE2 TYR A 30 7.766 -10.319 -6.856 1.00 0.00 H new ATOM 0 HH TYR A 30 7.548 -12.442 -6.295 1.00 0.00 H new ATOM 494 N PHE A 31 11.640 -6.015 -4.171 1.00 0.00 N ATOM 495 CA PHE A 31 12.810 -5.978 -5.024 1.00 0.00 C ATOM 496 C PHE A 31 14.064 -5.663 -4.210 1.00 0.00 C ATOM 497 O PHE A 31 15.183 -5.902 -4.664 1.00 0.00 O ATOM 498 CB PHE A 31 12.632 -4.939 -6.132 1.00 0.00 C ATOM 499 CG PHE A 31 11.473 -5.227 -7.043 1.00 0.00 C ATOM 500 CD1 PHE A 31 11.408 -6.420 -7.748 1.00 0.00 C ATOM 501 CD2 PHE A 31 10.450 -4.305 -7.198 1.00 0.00 C ATOM 502 CE1 PHE A 31 10.345 -6.687 -8.587 1.00 0.00 C ATOM 503 CE2 PHE A 31 9.384 -4.568 -8.036 1.00 0.00 C ATOM 504 CZ PHE A 31 9.331 -5.761 -8.731 1.00 0.00 C ATOM 0 H PHE A 31 11.189 -5.110 -4.040 1.00 0.00 H new ATOM 0 HA PHE A 31 12.928 -6.962 -5.478 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.493 -3.957 -5.680 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.546 -4.891 -6.724 1.00 0.00 H new ATOM 0 HD1 PHE A 31 12.198 -7.148 -7.639 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.487 -3.371 -6.658 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.306 -7.620 -9.130 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.593 -3.842 -8.148 1.00 0.00 H new ATOM 0 HZ PHE A 31 8.498 -5.969 -9.386 1.00 0.00 H new