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= -4.46! C(o=-4.5!,f=-8.7!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 44.243 1.942 2.158 1.00 0.00 N ATOM 472 CA ALA A 28 43.042 1.255 1.713 1.00 0.00 C ATOM 473 C ALA A 28 41.831 2.166 1.925 1.00 0.00 C ATOM 474 O ALA A 28 40.691 1.738 1.752 1.00 0.00 O ATOM 475 CB ALA A 28 42.909 -0.075 2.457 1.00 0.00 C ATOM 0 HA ALA A 28 43.101 1.028 0.649 1.00 0.00 H new ATOM 0 HB1 ALA A 28 42.008 -0.590 2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 28 43.780 -0.696 2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 28 42.844 0.113 3.529 1.00 0.00 H new ATOM 481 N ALA A 29 42.120 3.404 2.296 1.00 0.00 N ATOM 482 CA ALA A 29 41.068 4.379 2.533 1.00 0.00 C ATOM 483 C ALA A 29 40.610 4.284 3.990 1.00 0.00 C ATOM 484 O ALA A 29 39.839 5.120 4.457 1.00 0.00 O ATOM 485 CB ALA A 29 39.924 4.146 1.545 1.00 0.00 C ATOM 0 H ALA A 29 43.067 3.755 2.438 1.00 0.00 H new ATOM 0 HA ALA A 29 41.438 5.391 2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.135 4.877 1.723 1.00 0.00 H new ATOM 0 HB2 ALA A 29 40.296 4.254 0.526 1.00 0.00 H new ATOM 0 HB3 ALA A 29 39.525 3.141 1.681 1.00 0.00 H new ATOM 491 N ALA A 30 41.103 3.257 4.666 1.00 0.00 N ATOM 492 CA ALA A 30 40.754 3.042 6.060 1.00 0.00 C ATOM 493 C ALA A 30 39.252 3.268 6.245 1.00 0.00 C ATOM 494 O ALA A 30 38.459 2.339 6.107 1.00 0.00 O ATOM 495 CB ALA A 30 41.597 3.962 6.946 1.00 0.00 C ATOM 0 H ALA A 30 41.741 2.565 4.274 1.00 0.00 H new ATOM 0 HA ALA A 30 40.972 2.016 6.357 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.335 3.800 7.992 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.654 3.741 6.798 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.403 5.001 6.680 1.00 0.00 H new ATOM 501 N ASN A 31 38.908 4.510 6.556 1.00 0.00 N ATOM 502 CA ASN A 31 37.515 4.870 6.762 1.00 0.00 C ATOM 503 C ASN A 31 37.239 6.221 6.098 1.00 0.00 C ATOM 504 O ASN A 31 36.307 6.926 6.482 1.00 0.00 O ATOM 505 CB ASN A 31 37.195 5.002 8.252 1.00 0.00 C ATOM 506 CG ASN A 31 36.227 3.907 8.704 1.00 0.00 C ATOM 507 OD1 ASN A 31 35.345 3.483 7.976 1.00 0.00 O ATOM 508 ND2 ASN A 31 36.441 3.474 9.944 1.00 0.00 N ATOM 0 H ASN A 31 39.569 5.278 6.670 1.00 0.00 H new ATOM 0 HA ASN A 31 36.896 4.085 6.328 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.116 4.941 8.832 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.759 5.982 8.449 1.00 0.00 H new ATOM 0 HD21 ASN A 31 35.848 2.744 10.339 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.198 3.872 10.500 1.00 0.00 H new ATOM 515 N VAL A 32 38.066 6.540 5.113 1.00 0.00 N ATOM 516 CA VAL A 32 37.923 7.793 4.392 1.00 0.00 C ATOM 517 C VAL A 32 37.586 8.910 5.382 1.00 0.00 C ATOM 518 O VAL A 32 36.960 9.903 5.014 1.00 0.00 O ATOM 519 CB VAL A 32 36.879 7.643 3.284 1.00 0.00 C ATOM 520 CG1 VAL A 32 36.575 8.992 2.630 1.00 0.00 C ATOM 521 CG2 VAL A 32 37.331 6.618 2.241 1.00 0.00 C ATOM 0 H VAL A 32 38.837 5.952 4.797 1.00 0.00 H new ATOM 0 HA VAL A 32 38.860 8.062 3.904 1.00 0.00 H new ATOM 0 HB VAL A 32 35.959 7.276 3.738 1.00 0.00 H new ATOM 0 HG11 VAL A 32 35.830 8.857 1.846 1.00 0.00 H new ATOM 0 HG12 VAL A 32 36.190 9.682 3.381 1.00 0.00 H new ATOM 0 HG13 VAL A 32 37.488 9.400 2.196 1.00 0.00 H new ATOM 0 HG21 VAL A 32 36.571 6.530 1.464 1.00 0.00 H new ATOM 0 HG22 VAL A 32 38.271 6.943 1.794 1.00 0.00 H new ATOM 0 HG23 VAL A 32 37.473 5.650 2.721 1.00 0.00 H new ATOM 531 N LEU A 33 38.017 8.711 6.619 1.00 0.00 N ATOM 532 CA LEU A 33 37.770 9.689 7.665 1.00 0.00 C ATOM 533 C LEU A 33 36.272 9.731 7.973 1.00 0.00 C ATOM 534 O LEU A 33 35.858 9.454 9.098 1.00 0.00 O ATOM 535 CB LEU A 33 38.355 11.048 7.276 1.00 0.00 C ATOM 536 CG LEU A 33 39.663 11.437 7.968 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.796 11.592 6.952 1.00 0.00 C ATOM 538 CD2 LEU A 33 39.480 12.696 8.819 1.00 0.00 C ATOM 0 H LEU A 33 38.536 7.886 6.921 1.00 0.00 H new ATOM 0 HA LEU A 33 38.278 9.400 8.585 1.00 0.00 H new ATOM 0 HB2 LEU A 33 38.521 11.055 6.199 1.00 0.00 H new ATOM 0 HB3 LEU A 33 37.612 11.816 7.489 1.00 0.00 H new ATOM 0 HG LEU A 33 39.945 10.630 8.644 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.714 11.869 7.470 1.00 0.00 H new ATOM 0 HD12 LEU A 33 40.946 10.648 6.427 1.00 0.00 H new ATOM 0 HD13 LEU A 33 40.537 12.369 6.233 1.00 0.00 H new ATOM 0 HD21 LEU A 33 40.425 12.951 9.300 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.162 13.522 8.183 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.723 12.513 9.581 1.00 0.00 H new ATOM 550 N ARG A 34 35.499 10.080 6.955 1.00 0.00 N ATOM 551 CA ARG A 34 34.056 10.161 7.104 1.00 0.00 C ATOM 552 C ARG A 34 33.436 8.765 7.033 1.00 0.00 C ATOM 553 O ARG A 34 32.377 8.522 7.611 1.00 0.00 O ATOM 554 CB ARG A 34 33.439 11.042 6.015 1.00 0.00 C ATOM 555 CG ARG A 34 31.987 11.388 6.348 1.00 0.00 C ATOM 556 CD ARG A 34 31.908 12.644 7.218 1.00 0.00 C ATOM 557 NE ARG A 34 31.904 12.269 8.649 1.00 0.00 N ATOM 558 CZ ARG A 34 32.064 13.147 9.662 1.00 0.00 C ATOM 559 NH1 ARG A 34 32.241 14.461 9.409 1.00 0.00 N ATOM 560 NH2 ARG A 34 32.043 12.701 10.905 1.00 0.00 N ATOM 0 H ARG A 34 35.845 10.310 6.023 1.00 0.00 H new ATOM 0 HA ARG A 34 33.847 10.606 8.077 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.020 11.958 5.911 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.483 10.526 5.056 1.00 0.00 H new ATOM 0 HG2 ARG A 34 31.426 11.544 5.426 1.00 0.00 H new ATOM 0 HG3 ARG A 34 31.520 10.551 6.868 1.00 0.00 H new ATOM 0 HD2 ARG A 34 32.755 13.296 7.007 1.00 0.00 H new ATOM 0 HD3 ARG A 34 31.005 13.206 6.978 1.00 0.00 H new ATOM 0 HE ARG A 34 31.772 11.286 8.885 1.00 0.00 H new ATOM 0 HH11 ARG A 34 32.255 14.798 8.446 1.00 0.00 H new ATOM 0 HH12 ARG A 34 32.361 15.117 10.181 1.00 0.00 H new ATOM 0 HH21 ARG A 34 31.907 11.707 11.088 1.00 0.00 H new ATOM 0 HH22 ARG A 34 32.162 13.351 11.682 1.00 0.00 H new ATOM 573 N GLU A 35 34.121 7.883 6.319 1.00 0.00 N ATOM 574 CA GLU A 35 33.650 6.517 6.166 1.00 0.00 C ATOM 575 C GLU A 35 32.160 6.505 5.819 1.00 0.00 C ATOM 576 O GLU A 35 31.363 5.872 6.511 1.00 0.00 O ATOM 577 CB GLU A 35 33.926 5.697 7.427 1.00 0.00 C ATOM 578 CG GLU A 35 33.251 6.324 8.648 1.00 0.00 C ATOM 579 CD GLU A 35 33.368 5.410 9.870 1.00 0.00 C ATOM 580 OE1 GLU A 35 32.484 4.572 10.104 1.00 0.00 O ATOM 581 OE2 GLU A 35 34.423 5.593 10.589 1.00 0.00 O ATOM 0 H GLU A 35 34.998 8.088 5.840 1.00 0.00 H new ATOM 0 HA GLU A 35 34.198 6.055 5.345 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.563 4.679 7.289 1.00 0.00 H new ATOM 0 HB3 GLU A 35 35.001 5.632 7.595 1.00 0.00 H new ATOM 0 HG2 GLU A 35 33.709 7.289 8.866 1.00 0.00 H new ATOM 0 HG3 GLU A 35 32.200 6.513 8.430 1.00 0.00 H new ATOM 589 N THR A 36 31.828 7.212 4.749 1.00 0.00 N ATOM 590 CA THR A 36 30.448 7.291 4.303 1.00 0.00 C ATOM 591 C THR A 36 29.967 5.924 3.810 1.00 0.00 C ATOM 592 O THR A 36 28.765 5.682 3.714 1.00 0.00 O ATOM 593 CB THR A 36 30.357 8.386 3.238 1.00 0.00 C ATOM 594 OG1 THR A 36 29.954 9.544 3.965 1.00 0.00 O ATOM 595 CG2 THR A 36 29.212 8.150 2.251 1.00 0.00 C ATOM 0 H THR A 36 32.491 7.735 4.178 1.00 0.00 H new ATOM 0 HA THR A 36 29.783 7.559 5.124 1.00 0.00 H new ATOM 0 HB THR A 36 31.300 8.442 2.694 1.00 0.00 H new ATOM 0 HG1 THR A 36 29.872 10.304 3.351 1.00 0.00 H new ATOM 0 HG21 THR A 36 29.192 8.956 1.517 1.00 0.00 H new ATOM 0 HG22 THR A 36 29.361 7.198 1.741 1.00 0.00 H new ATOM 0 HG23 THR A 36 28.265 8.128 2.791 1.00 0.00 H new ATOM 603 N TRP A 37 30.932 5.066 3.512 1.00 0.00 N ATOM 604 CA TRP A 37 30.623 3.730 3.032 1.00 0.00 C ATOM 605 C TRP A 37 30.596 2.789 4.238 1.00 0.00 C ATOM 606 O TRP A 37 30.745 1.577 4.088 1.00 0.00 O ATOM 607 CB TRP A 37 31.615 3.292 1.953 1.00 0.00 C ATOM 608 CG TRP A 37 32.525 4.414 1.451 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.771 4.707 1.850 1.00 0.00 C ATOM 610 CD2 TRP A 37 32.208 5.388 0.434 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.277 5.795 1.167 1.00 0.00 N ATOM 612 CE2 TRP A 37 33.297 6.222 0.279 1.00 0.00 C ATOM 613 CE3 TRP A 37 31.040 5.559 -0.329 1.00 0.00 C ATOM 614 CZ2 TRP A 37 33.326 7.284 -0.633 1.00 0.00 C ATOM 615 CZ3 TRP A 37 31.084 6.625 -1.236 1.00 0.00 C ATOM 616 CH2 TRP A 37 32.173 7.473 -1.404 1.00 0.00 C ATOM 0 H TRP A 37 31.928 5.270 3.594 1.00 0.00 H new ATOM 0 HA TRP A 37 29.644 3.709 2.552 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.233 2.486 2.348 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.060 2.883 1.109 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.311 4.161 2.610 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.201 6.209 1.291 1.00 0.00 H new ATOM 0 HE3 TRP A 37 30.177 4.919 -0.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 34.191 7.923 -0.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 30.211 6.801 -1.848 1.00 0.00 H new ATOM 0 HH2 TRP A 37 32.129 8.274 -2.127 1.00 0.00 H new ATOM 627 N LEU A 38 30.405 3.382 5.407 1.00 0.00 N ATOM 628 CA LEU A 38 30.358 2.612 6.638 1.00 0.00 C ATOM 629 C LEU A 38 29.274 3.187 7.553 1.00 0.00 C ATOM 630 O LEU A 38 28.423 2.453 8.051 1.00 0.00 O ATOM 631 CB LEU A 38 31.742 2.552 7.287 1.00 0.00 C ATOM 632 CG LEU A 38 32.906 2.210 6.354 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.667 0.873 5.649 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.164 3.344 5.361 1.00 0.00 C ATOM 0 H LEU A 38 30.281 4.387 5.528 1.00 0.00 H new ATOM 0 HA LEU A 38 30.085 1.578 6.429 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.946 3.517 7.751 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.714 1.813 8.087 1.00 0.00 H new ATOM 0 HG LEU A 38 33.807 2.100 6.957 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.508 0.653 4.992 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.570 0.082 6.392 1.00 0.00 H new ATOM 0 HD13 LEU A 38 31.752 0.931 5.060 1.00 0.00 H new ATOM 0 HD21 LEU A 38 33.996 3.075 4.710 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.271 3.510 4.759 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.409 4.256 5.906 1.00 0.00 H new ATOM 646 N ILE A 39 29.342 4.496 7.746 1.00 0.00 N ATOM 647 CA ILE A 39 28.377 5.179 8.592 1.00 0.00 C ATOM 648 C ILE A 39 27.019 5.206 7.889 1.00 0.00 C ATOM 649 O ILE A 39 25.977 5.149 8.541 1.00 0.00 O ATOM 650 CB ILE A 39 28.895 6.564 8.985 1.00 0.00 C ATOM 651 CG1 ILE A 39 29.428 7.317 7.764 1.00 0.00 C ATOM 652 CG2 ILE A 39 29.940 6.463 10.098 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.811 8.714 7.670 1.00 0.00 C ATOM 0 H ILE A 39 30.050 5.102 7.331 1.00 0.00 H new ATOM 0 HA ILE A 39 28.240 4.638 9.529 1.00 0.00 H new ATOM 0 HB ILE A 39 28.059 7.142 9.380 1.00 0.00 H new ATOM 0 HG12 ILE A 39 30.513 7.398 7.827 1.00 0.00 H new ATOM 0 HG13 ILE A 39 29.203 6.754 6.858 1.00 0.00 H new ATOM 0 HG21 ILE A 39 30.292 7.461 10.358 1.00 0.00 H new ATOM 0 HG22 ILE A 39 29.493 5.995 10.975 1.00 0.00 H new ATOM 0 HG23 ILE A 39 30.781 5.860 9.754 1.00 0.00 H new ATOM 0 HD11 ILE A 39 29.206 9.228 6.794 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.728 8.628 7.582 1.00 0.00 H new ATOM 0 HD13 ILE A 39 29.059 9.282 8.567 1.00 0.00 H new ATOM 665 N TYR A 40 27.073 5.294 6.568 1.00 0.00 N ATOM 666 CA TYR A 40 25.860 5.330 5.770 1.00 0.00 C ATOM 667 C TYR A 40 24.952 6.482 6.205 1.00 0.00 C ATOM 668 O TYR A 40 24.390 6.455 7.298 1.00 0.00 O ATOM 669 CB TYR A 40 25.143 4.004 6.032 1.00 0.00 C ATOM 670 CG TYR A 40 25.294 2.982 4.904 1.00 0.00 C ATOM 671 CD1 TYR A 40 24.811 3.269 3.643 1.00 0.00 C ATOM 672 CD2 TYR A 40 25.912 1.772 5.148 1.00 0.00 C ATOM 673 CE1 TYR A 40 24.953 2.306 2.582 1.00 0.00 C ATOM 674 CE2 TYR A 40 26.053 0.809 4.086 1.00 0.00 C ATOM 675 CZ TYR A 40 25.567 1.124 2.856 1.00 0.00 C ATOM 676 OH TYR A 40 25.701 0.215 1.853 1.00 0.00 O ATOM 0 H TYR A 40 27.939 5.341 6.030 1.00 0.00 H new ATOM 0 HA TYR A 40 26.098 5.475 4.716 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.528 3.571 6.955 1.00 0.00 H new ATOM 0 HB3 TYR A 40 24.083 4.201 6.190 1.00 0.00 H new ATOM 0 HD1 TYR A 40 24.327 4.215 3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 40 26.290 1.547 6.135 1.00 0.00 H new ATOM 0 HE1 TYR A 40 24.580 2.518 1.591 1.00 0.00 H new ATOM 0 HE2 TYR A 40 26.534 -0.142 4.263 1.00 0.00 H new ATOM 0 HH TYR A 40 26.159 -0.582 2.193 1.00 0.00 H new