USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 108 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 31 ASN : amide:sc= -3.85! C(o=-3.9!,f=-4.2!) USER MOD Single : A 36 THR OG1 : rot 71:sc= 0.363 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.429 2.466 4.467 1.00 0.00 N ATOM 472 CA ALA A 28 45.433 2.895 3.078 1.00 0.00 C ATOM 473 C ALA A 28 44.159 3.692 2.791 1.00 0.00 C ATOM 474 O ALA A 28 44.027 4.297 1.729 1.00 0.00 O ATOM 475 CB ALA A 28 45.575 1.674 2.167 1.00 0.00 C ATOM 0 HA ALA A 28 46.282 3.549 2.881 1.00 0.00 H new ATOM 0 HB1 ALA A 28 45.578 1.995 1.125 1.00 0.00 H new ATOM 0 HB2 ALA A 28 46.510 1.160 2.391 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.739 0.996 2.335 1.00 0.00 H new ATOM 481 N ALA A 29 43.252 3.665 3.757 1.00 0.00 N ATOM 482 CA ALA A 29 41.993 4.378 3.622 1.00 0.00 C ATOM 483 C ALA A 29 41.175 4.207 4.904 1.00 0.00 C ATOM 484 O ALA A 29 40.669 5.183 5.455 1.00 0.00 O ATOM 485 CB ALA A 29 41.250 3.870 2.385 1.00 0.00 C ATOM 0 H ALA A 29 43.364 3.160 4.636 1.00 0.00 H new ATOM 0 HA ALA A 29 42.169 5.445 3.483 1.00 0.00 H new ATOM 0 HB1 ALA A 29 40.305 4.404 2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.861 4.040 1.498 1.00 0.00 H new ATOM 0 HB3 ALA A 29 41.054 2.803 2.491 1.00 0.00 H new ATOM 491 N ALA A 30 41.072 2.961 5.341 1.00 0.00 N ATOM 492 CA ALA A 30 40.325 2.650 6.548 1.00 0.00 C ATOM 493 C ALA A 30 38.850 2.996 6.332 1.00 0.00 C ATOM 494 O ALA A 30 38.038 2.118 6.045 1.00 0.00 O ATOM 495 CB ALA A 30 40.933 3.403 7.733 1.00 0.00 C ATOM 0 H ALA A 30 41.494 2.154 4.881 1.00 0.00 H new ATOM 0 HA ALA A 30 40.385 1.585 6.773 1.00 0.00 H new ATOM 0 HB1 ALA A 30 40.373 3.170 8.638 1.00 0.00 H new ATOM 0 HB2 ALA A 30 41.972 3.101 7.861 1.00 0.00 H new ATOM 0 HB3 ALA A 30 40.888 4.476 7.544 1.00 0.00 H new ATOM 501 N ASN A 31 38.548 4.278 6.478 1.00 0.00 N ATOM 502 CA ASN A 31 37.186 4.751 6.303 1.00 0.00 C ATOM 503 C ASN A 31 37.203 6.068 5.525 1.00 0.00 C ATOM 504 O ASN A 31 36.198 6.775 5.471 1.00 0.00 O ATOM 505 CB ASN A 31 36.514 5.009 7.654 1.00 0.00 C ATOM 506 CG ASN A 31 36.407 3.718 8.469 1.00 0.00 C ATOM 507 OD1 ASN A 31 36.479 2.617 7.948 1.00 0.00 O ATOM 508 ND2 ASN A 31 36.233 3.915 9.772 1.00 0.00 N ATOM 0 H ASN A 31 39.224 5.004 6.716 1.00 0.00 H new ATOM 0 HA ASN A 31 36.630 3.984 5.764 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.086 5.750 8.213 1.00 0.00 H new ATOM 0 HB3 ASN A 31 35.520 5.427 7.496 1.00 0.00 H new ATOM 0 HD21 ASN A 31 36.151 3.117 10.402 1.00 0.00 H new ATOM 0 HD22 ASN A 31 36.182 4.864 10.142 1.00 0.00 H new ATOM 515 N VAL A 32 38.357 6.358 4.941 1.00 0.00 N ATOM 516 CA VAL A 32 38.519 7.577 4.168 1.00 0.00 C ATOM 517 C VAL A 32 38.389 8.786 5.097 1.00 0.00 C ATOM 518 O VAL A 32 38.316 9.923 4.635 1.00 0.00 O ATOM 519 CB VAL A 32 37.517 7.601 3.012 1.00 0.00 C ATOM 520 CG1 VAL A 32 36.946 6.205 2.752 1.00 0.00 C ATOM 521 CG2 VAL A 32 36.398 8.610 3.277 1.00 0.00 C ATOM 0 H VAL A 32 39.189 5.769 4.988 1.00 0.00 H new ATOM 0 HA VAL A 32 39.512 7.616 3.720 1.00 0.00 H new ATOM 0 HB VAL A 32 38.049 7.918 2.115 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.237 6.250 1.926 1.00 0.00 H new ATOM 0 HG12 VAL A 32 37.756 5.522 2.498 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.438 5.847 3.647 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.700 8.607 2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.870 8.337 4.191 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.826 9.606 3.389 1.00 0.00 H new ATOM 531 N LEU A 33 38.364 8.498 6.390 1.00 0.00 N ATOM 532 CA LEU A 33 38.244 9.547 7.388 1.00 0.00 C ATOM 533 C LEU A 33 36.773 9.945 7.529 1.00 0.00 C ATOM 534 O LEU A 33 36.252 10.028 8.640 1.00 0.00 O ATOM 535 CB LEU A 33 39.168 10.718 7.048 1.00 0.00 C ATOM 536 CG LEU A 33 39.556 11.627 8.216 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.898 11.204 8.817 1.00 0.00 C ATOM 538 CD2 LEU A 33 39.557 13.097 7.790 1.00 0.00 C ATOM 0 H LEU A 33 38.425 7.553 6.769 1.00 0.00 H new ATOM 0 HA LEU A 33 38.572 9.185 8.363 1.00 0.00 H new ATOM 0 HB2 LEU A 33 40.081 10.318 6.606 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.684 11.327 6.285 1.00 0.00 H new ATOM 0 HG LEU A 33 38.804 11.519 8.998 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.151 11.866 9.645 1.00 0.00 H new ATOM 0 HD12 LEU A 33 40.827 10.179 9.181 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.674 11.265 8.054 1.00 0.00 H new ATOM 0 HD21 LEU A 33 39.836 13.722 8.639 1.00 0.00 H new ATOM 0 HD22 LEU A 33 40.274 13.241 6.982 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.561 13.377 7.446 1.00 0.00 H new ATOM 550 N ARG A 34 36.145 10.181 6.386 1.00 0.00 N ATOM 551 CA ARG A 34 34.745 10.569 6.369 1.00 0.00 C ATOM 552 C ARG A 34 33.871 9.427 6.892 1.00 0.00 C ATOM 553 O ARG A 34 32.938 9.656 7.660 1.00 0.00 O ATOM 554 CB ARG A 34 34.294 10.940 4.954 1.00 0.00 C ATOM 555 CG ARG A 34 35.112 12.111 4.408 1.00 0.00 C ATOM 556 CD ARG A 34 34.475 13.450 4.788 1.00 0.00 C ATOM 557 NE ARG A 34 35.110 14.547 4.025 1.00 0.00 N ATOM 558 CZ ARG A 34 35.098 15.841 4.409 1.00 0.00 C ATOM 559 NH1 ARG A 34 34.482 16.212 5.551 1.00 0.00 N ATOM 560 NH2 ARG A 34 35.697 16.740 3.649 1.00 0.00 N ATOM 0 H ARG A 34 36.580 10.111 5.466 1.00 0.00 H new ATOM 0 HA ARG A 34 34.634 11.440 7.014 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.402 10.078 4.296 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.236 11.203 4.963 1.00 0.00 H new ATOM 0 HG2 ARG A 34 36.128 12.063 4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 34 35.185 12.034 3.323 1.00 0.00 H new ATOM 0 HD2 ARG A 34 33.405 13.425 4.582 1.00 0.00 H new ATOM 0 HD3 ARG A 34 34.590 13.626 5.858 1.00 0.00 H new ATOM 0 HE ARG A 34 35.587 14.311 3.155 1.00 0.00 H new ATOM 0 HH11 ARG A 34 34.020 15.512 6.132 1.00 0.00 H new ATOM 0 HH12 ARG A 34 34.478 17.192 5.833 1.00 0.00 H new ATOM 0 HH21 ARG A 34 36.159 16.452 2.787 1.00 0.00 H new ATOM 0 HH22 ARG A 34 35.697 17.722 3.925 1.00 0.00 H new ATOM 573 N GLU A 35 34.205 8.221 6.455 1.00 0.00 N ATOM 574 CA GLU A 35 33.463 7.043 6.870 1.00 0.00 C ATOM 575 C GLU A 35 31.985 7.190 6.501 1.00 0.00 C ATOM 576 O GLU A 35 31.110 6.741 7.240 1.00 0.00 O ATOM 577 CB GLU A 35 33.631 6.788 8.369 1.00 0.00 C ATOM 578 CG GLU A 35 34.986 7.301 8.863 1.00 0.00 C ATOM 579 CD GLU A 35 34.806 8.376 9.938 1.00 0.00 C ATOM 580 OE1 GLU A 35 34.180 9.414 9.677 1.00 0.00 O ATOM 581 OE2 GLU A 35 35.343 8.102 11.078 1.00 0.00 O ATOM 0 H GLU A 35 34.979 8.035 5.818 1.00 0.00 H new ATOM 0 HA GLU A 35 33.866 6.179 6.341 1.00 0.00 H new ATOM 0 HB2 GLU A 35 32.829 7.282 8.918 1.00 0.00 H new ATOM 0 HB3 GLU A 35 33.546 5.720 8.572 1.00 0.00 H new ATOM 0 HG2 GLU A 35 35.568 6.472 9.266 1.00 0.00 H new ATOM 0 HG3 GLU A 35 35.552 7.710 8.026 1.00 0.00 H new ATOM 589 N THR A 36 31.753 7.819 5.359 1.00 0.00 N ATOM 590 CA THR A 36 30.396 8.031 4.884 1.00 0.00 C ATOM 591 C THR A 36 29.808 6.723 4.350 1.00 0.00 C ATOM 592 O THR A 36 28.591 6.546 4.335 1.00 0.00 O ATOM 593 CB THR A 36 30.429 9.151 3.843 1.00 0.00 C ATOM 594 OG1 THR A 36 31.542 8.824 3.015 1.00 0.00 O ATOM 595 CG2 THR A 36 30.802 10.505 4.451 1.00 0.00 C ATOM 0 H THR A 36 32.481 8.189 4.748 1.00 0.00 H new ATOM 0 HA THR A 36 29.737 8.341 5.695 1.00 0.00 H new ATOM 0 HB THR A 36 29.455 9.226 3.360 1.00 0.00 H new ATOM 0 HG1 THR A 36 31.325 8.039 2.470 1.00 0.00 H new ATOM 0 HG21 THR A 36 30.811 11.265 3.669 1.00 0.00 H new ATOM 0 HG22 THR A 36 30.070 10.776 5.212 1.00 0.00 H new ATOM 0 HG23 THR A 36 31.791 10.440 4.905 1.00 0.00 H new ATOM 603 N TRP A 37 30.700 5.840 3.926 1.00 0.00 N ATOM 604 CA TRP A 37 30.285 4.554 3.393 1.00 0.00 C ATOM 605 C TRP A 37 30.302 3.539 4.538 1.00 0.00 C ATOM 606 O TRP A 37 29.904 2.389 4.360 1.00 0.00 O ATOM 607 CB TRP A 37 31.166 4.139 2.213 1.00 0.00 C ATOM 608 CG TRP A 37 32.135 5.227 1.747 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.410 5.410 2.118 1.00 0.00 C ATOM 610 CD2 TRP A 37 31.854 6.281 0.802 1.00 0.00 C ATOM 611 NE1 TRP A 37 33.969 6.501 1.484 1.00 0.00 N ATOM 612 CE2 TRP A 37 32.993 7.048 0.658 1.00 0.00 C ATOM 613 CE3 TRP A 37 30.677 6.578 0.093 1.00 0.00 C ATOM 614 CZ2 TRP A 37 33.066 8.160 -0.189 1.00 0.00 C ATOM 615 CZ3 TRP A 37 30.767 7.692 -0.749 1.00 0.00 C ATOM 616 CH2 TRP A 37 31.905 8.474 -0.905 1.00 0.00 C ATOM 0 H TRP A 37 31.709 5.990 3.941 1.00 0.00 H new ATOM 0 HA TRP A 37 29.272 4.611 2.994 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.737 3.254 2.493 1.00 0.00 H new ATOM 0 HB3 TRP A 37 30.526 3.855 1.378 1.00 0.00 H new ATOM 0 HD1 TRP A 37 33.934 4.783 2.824 1.00 0.00 H new ATOM 0 HE1 TRP A 37 34.923 6.843 1.600 1.00 0.00 H new ATOM 0 HE3 TRP A 37 29.775 5.993 0.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 33.969 8.744 -0.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 29.890 7.963 -1.318 1.00 0.00 H new ATOM 0 HH2 TRP A 37 31.894 9.320 -1.576 1.00 0.00 H new ATOM 627 N LEU A 38 30.769 4.002 5.689 1.00 0.00 N ATOM 628 CA LEU A 38 30.844 3.150 6.863 1.00 0.00 C ATOM 629 C LEU A 38 29.575 3.328 7.699 1.00 0.00 C ATOM 630 O LEU A 38 29.186 2.429 8.443 1.00 0.00 O ATOM 631 CB LEU A 38 32.134 3.419 7.639 1.00 0.00 C ATOM 632 CG LEU A 38 33.431 2.975 6.960 1.00 0.00 C ATOM 633 CD1 LEU A 38 33.355 1.506 6.540 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.775 3.891 5.783 1.00 0.00 C ATOM 0 H LEU A 38 31.099 4.956 5.833 1.00 0.00 H new ATOM 0 HA LEU A 38 30.889 2.101 6.570 1.00 0.00 H new ATOM 0 HB2 LEU A 38 32.199 4.489 7.837 1.00 0.00 H new ATOM 0 HB3 LEU A 38 32.064 2.920 8.605 1.00 0.00 H new ATOM 0 HG LEU A 38 34.242 3.061 7.683 1.00 0.00 H new ATOM 0 HD11 LEU A 38 34.290 1.216 6.060 1.00 0.00 H new ATOM 0 HD12 LEU A 38 33.191 0.884 7.420 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.530 1.370 5.840 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.701 3.553 5.318 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.969 3.860 5.050 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.900 4.913 6.142 1.00 0.00 H new ATOM 646 N ILE A 39 28.963 4.493 7.548 1.00 0.00 N ATOM 647 CA ILE A 39 27.746 4.801 8.279 1.00 0.00 C ATOM 648 C ILE A 39 26.550 4.184 7.552 1.00 0.00 C ATOM 649 O ILE A 39 25.597 3.734 8.187 1.00 0.00 O ATOM 650 CB ILE A 39 27.620 6.309 8.501 1.00 0.00 C ATOM 651 CG1 ILE A 39 27.900 7.079 7.208 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.520 6.772 9.649 1.00 0.00 C ATOM 653 CD1 ILE A 39 27.332 8.498 7.281 1.00 0.00 C ATOM 0 H ILE A 39 29.288 5.236 6.929 1.00 0.00 H new ATOM 0 HA ILE A 39 27.778 4.358 9.275 1.00 0.00 H new ATOM 0 HB ILE A 39 26.592 6.526 8.790 1.00 0.00 H new ATOM 0 HG12 ILE A 39 28.975 7.122 7.032 1.00 0.00 H new ATOM 0 HG13 ILE A 39 27.459 6.550 6.363 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.411 7.848 9.785 1.00 0.00 H new ATOM 0 HG22 ILE A 39 28.232 6.259 10.567 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.559 6.539 9.414 1.00 0.00 H new ATOM 0 HD11 ILE A 39 27.545 9.023 6.350 1.00 0.00 H new ATOM 0 HD12 ILE A 39 26.254 8.451 7.433 1.00 0.00 H new ATOM 0 HD13 ILE A 39 27.793 9.032 8.112 1.00 0.00 H new ATOM 665 N TYR A 40 26.637 4.184 6.230 1.00 0.00 N ATOM 666 CA TYR A 40 25.574 3.631 5.409 1.00 0.00 C ATOM 667 C TYR A 40 24.237 4.310 5.713 1.00 0.00 C ATOM 668 O TYR A 40 23.654 4.094 6.774 1.00 0.00 O ATOM 669 CB TYR A 40 25.478 2.151 5.785 1.00 0.00 C ATOM 670 CG TYR A 40 26.066 1.203 4.739 1.00 0.00 C ATOM 671 CD1 TYR A 40 25.718 1.339 3.410 1.00 0.00 C ATOM 672 CD2 TYR A 40 26.946 0.211 5.123 1.00 0.00 C ATOM 673 CE1 TYR A 40 26.272 0.447 2.425 1.00 0.00 C ATOM 674 CE2 TYR A 40 27.500 -0.681 4.138 1.00 0.00 C ATOM 675 CZ TYR A 40 27.136 -0.519 2.838 1.00 0.00 C ATOM 676 OH TYR A 40 27.659 -1.362 1.907 1.00 0.00 O ATOM 0 H TYR A 40 27.428 4.559 5.707 1.00 0.00 H new ATOM 0 HA TYR A 40 25.789 3.781 4.351 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.993 1.994 6.733 1.00 0.00 H new ATOM 0 HB3 TYR A 40 24.431 1.895 5.945 1.00 0.00 H new ATOM 0 HD1 TYR A 40 25.030 2.115 3.109 1.00 0.00 H new ATOM 0 HD2 TYR A 40 27.219 0.104 6.162 1.00 0.00 H new ATOM 0 HE1 TYR A 40 26.008 0.543 1.382 1.00 0.00 H new ATOM 0 HE2 TYR A 40 28.189 -1.461 4.425 1.00 0.00 H new ATOM 0 HH TYR A 40 28.261 -2.000 2.345 1.00 0.00 H new