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= -0.379 K(o=-0.38,f=-1) 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 45.663 3.009 3.664 1.00 0.00 N ATOM 472 CA ALA A 28 45.742 4.268 4.385 1.00 0.00 C ATOM 473 C ALA A 28 44.365 4.935 4.390 1.00 0.00 C ATOM 474 O ALA A 28 44.149 5.915 5.101 1.00 0.00 O ATOM 475 CB ALA A 28 46.817 5.152 3.751 1.00 0.00 C ATOM 0 HA ALA A 28 46.030 4.099 5.423 1.00 0.00 H new ATOM 0 HB1 ALA A 28 46.877 6.097 4.292 1.00 0.00 H new ATOM 0 HB2 ALA A 28 47.781 4.645 3.800 1.00 0.00 H new ATOM 0 HB3 ALA A 28 46.561 5.346 2.709 1.00 0.00 H new ATOM 481 N ALA A 29 43.470 4.378 3.587 1.00 0.00 N ATOM 482 CA ALA A 29 42.121 4.908 3.490 1.00 0.00 C ATOM 483 C ALA A 29 41.362 4.599 4.782 1.00 0.00 C ATOM 484 O ALA A 29 40.766 5.490 5.384 1.00 0.00 O ATOM 485 CB ALA A 29 41.431 4.324 2.255 1.00 0.00 C ATOM 0 H ALA A 29 43.653 3.566 2.998 1.00 0.00 H new ATOM 0 HA ALA A 29 42.142 5.991 3.371 1.00 0.00 H new ATOM 0 HB1 ALA A 29 40.419 4.721 2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.993 4.596 1.362 1.00 0.00 H new ATOM 0 HB3 ALA A 29 41.389 3.238 2.341 1.00 0.00 H new ATOM 491 N ALA A 30 41.409 3.333 5.170 1.00 0.00 N ATOM 492 CA ALA A 30 40.733 2.895 6.379 1.00 0.00 C ATOM 493 C ALA A 30 39.227 3.115 6.224 1.00 0.00 C ATOM 494 O ALA A 30 38.495 2.193 5.867 1.00 0.00 O ATOM 495 CB ALA A 30 41.310 3.640 7.585 1.00 0.00 C ATOM 0 H ALA A 30 41.905 2.596 4.668 1.00 0.00 H new ATOM 0 HA ALA A 30 40.895 1.830 6.545 1.00 0.00 H new ATOM 0 HB1 ALA A 30 40.803 3.312 8.492 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.376 3.428 7.668 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.163 4.712 7.455 1.00 0.00 H new ATOM 501 N ASN A 31 38.808 4.340 6.502 1.00 0.00 N ATOM 502 CA ASN A 31 37.402 4.693 6.398 1.00 0.00 C ATOM 503 C ASN A 31 37.273 6.075 5.755 1.00 0.00 C ATOM 504 O ASN A 31 36.259 6.750 5.923 1.00 0.00 O ATOM 505 CB ASN A 31 36.745 4.751 7.779 1.00 0.00 C ATOM 506 CG ASN A 31 37.410 3.767 8.744 1.00 0.00 C ATOM 507 OD1 ASN A 31 37.456 2.569 8.516 1.00 0.00 O ATOM 508 ND2 ASN A 31 37.920 4.337 9.832 1.00 0.00 N ATOM 0 H ASN A 31 39.418 5.102 6.800 1.00 0.00 H new ATOM 0 HA ASN A 31 36.907 3.932 5.795 1.00 0.00 H new ATOM 0 HB2 ASN A 31 36.818 5.763 8.178 1.00 0.00 H new ATOM 0 HB3 ASN A 31 35.684 4.519 7.691 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.384 3.765 10.537 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.847 5.346 9.961 1.00 0.00 H new ATOM 515 N VAL A 32 38.315 6.455 5.030 1.00 0.00 N ATOM 516 CA VAL A 32 38.331 7.744 4.361 1.00 0.00 C ATOM 517 C VAL A 32 37.952 8.838 5.361 1.00 0.00 C ATOM 518 O VAL A 32 37.536 9.927 4.967 1.00 0.00 O ATOM 519 CB VAL A 32 37.414 7.709 3.136 1.00 0.00 C ATOM 520 CG1 VAL A 32 37.584 6.401 2.361 1.00 0.00 C ATOM 521 CG2 VAL A 32 35.954 7.922 3.539 1.00 0.00 C ATOM 0 H VAL A 32 39.154 5.892 4.891 1.00 0.00 H new ATOM 0 HA VAL A 32 39.332 7.972 3.995 1.00 0.00 H new ATOM 0 HB VAL A 32 37.703 8.528 2.477 1.00 0.00 H new ATOM 0 HG11 VAL A 32 36.921 6.402 1.496 1.00 0.00 H new ATOM 0 HG12 VAL A 32 38.617 6.308 2.027 1.00 0.00 H new ATOM 0 HG13 VAL A 32 37.335 5.560 3.008 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.323 7.893 2.650 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.648 7.134 4.227 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.849 8.891 4.027 1.00 0.00 H new ATOM 531 N LEU A 33 38.109 8.511 6.635 1.00 0.00 N ATOM 532 CA LEU A 33 37.789 9.452 7.694 1.00 0.00 C ATOM 533 C LEU A 33 36.272 9.646 7.757 1.00 0.00 C ATOM 534 O LEU A 33 35.650 9.372 8.781 1.00 0.00 O ATOM 535 CB LEU A 33 38.568 10.755 7.507 1.00 0.00 C ATOM 536 CG LEU A 33 39.024 11.454 8.790 1.00 0.00 C ATOM 537 CD1 LEU A 33 40.534 11.305 8.988 1.00 0.00 C ATOM 538 CD2 LEU A 33 38.586 12.920 8.801 1.00 0.00 C ATOM 0 H LEU A 33 38.454 7.607 6.958 1.00 0.00 H new ATOM 0 HA LEU A 33 38.101 9.057 8.661 1.00 0.00 H new ATOM 0 HB2 LEU A 33 39.448 10.545 6.899 1.00 0.00 H new ATOM 0 HB3 LEU A 33 37.947 11.448 6.940 1.00 0.00 H new ATOM 0 HG LEU A 33 38.539 10.967 9.636 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.832 11.811 9.907 1.00 0.00 H new ATOM 0 HD12 LEU A 33 40.789 10.248 9.056 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.058 11.751 8.142 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.923 13.393 9.723 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.024 13.437 7.947 1.00 0.00 H new ATOM 0 HD23 LEU A 33 37.499 12.975 8.740 1.00 0.00 H new ATOM 550 N ARG A 34 35.722 10.116 6.647 1.00 0.00 N ATOM 551 CA ARG A 34 34.290 10.350 6.562 1.00 0.00 C ATOM 552 C ARG A 34 33.526 9.040 6.767 1.00 0.00 C ATOM 553 O ARG A 34 32.404 9.045 7.271 1.00 0.00 O ATOM 554 CB ARG A 34 33.909 10.949 5.207 1.00 0.00 C ATOM 555 CG ARG A 34 33.419 12.390 5.363 1.00 0.00 C ATOM 556 CD ARG A 34 34.566 13.383 5.173 1.00 0.00 C ATOM 557 NE ARG A 34 34.470 14.020 3.841 1.00 0.00 N ATOM 558 CZ ARG A 34 33.755 15.137 3.586 1.00 0.00 C ATOM 559 NH1 ARG A 34 33.068 15.751 4.572 1.00 0.00 N ATOM 560 NH2 ARG A 34 33.739 15.619 2.357 1.00 0.00 N ATOM 0 H ARG A 34 36.242 10.341 5.799 1.00 0.00 H new ATOM 0 HA ARG A 34 34.022 11.058 7.347 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.770 10.924 4.539 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.129 10.344 4.744 1.00 0.00 H new ATOM 0 HG2 ARG A 34 32.634 12.592 4.634 1.00 0.00 H new ATOM 0 HG3 ARG A 34 32.978 12.523 6.351 1.00 0.00 H new ATOM 0 HD2 ARG A 34 34.531 14.144 5.952 1.00 0.00 H new ATOM 0 HD3 ARG A 34 35.522 12.869 5.271 1.00 0.00 H new ATOM 0 HE ARG A 34 34.975 13.589 3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 34 33.086 15.372 5.519 1.00 0.00 H new ATOM 0 HH12 ARG A 34 32.531 16.594 4.370 1.00 0.00 H new ATOM 0 HH21 ARG A 34 34.261 15.149 1.618 1.00 0.00 H new ATOM 0 HH22 ARG A 34 33.204 16.462 2.147 1.00 0.00 H new ATOM 573 N GLU A 35 34.164 7.951 6.365 1.00 0.00 N ATOM 574 CA GLU A 35 33.558 6.637 6.498 1.00 0.00 C ATOM 575 C GLU A 35 32.091 6.683 6.065 1.00 0.00 C ATOM 576 O GLU A 35 31.249 5.995 6.639 1.00 0.00 O ATOM 577 CB GLU A 35 33.691 6.114 7.929 1.00 0.00 C ATOM 578 CG GLU A 35 32.828 6.930 8.894 1.00 0.00 C ATOM 579 CD GLU A 35 32.784 6.277 10.277 1.00 0.00 C ATOM 580 OE1 GLU A 35 32.370 5.115 10.401 1.00 0.00 O ATOM 581 OE2 GLU A 35 33.202 7.022 11.244 1.00 0.00 O ATOM 0 H GLU A 35 35.094 7.951 5.947 1.00 0.00 H new ATOM 0 HA GLU A 35 34.089 5.946 5.843 1.00 0.00 H new ATOM 0 HB2 GLU A 35 33.393 5.066 7.966 1.00 0.00 H new ATOM 0 HB3 GLU A 35 34.734 6.160 8.241 1.00 0.00 H new ATOM 0 HG2 GLU A 35 33.227 7.941 8.978 1.00 0.00 H new ATOM 0 HG3 GLU A 35 31.817 7.018 8.497 1.00 0.00 H new ATOM 589 N THR A 36 31.831 7.501 5.055 1.00 0.00 N ATOM 590 CA THR A 36 30.480 7.645 4.539 1.00 0.00 C ATOM 591 C THR A 36 29.985 6.318 3.962 1.00 0.00 C ATOM 592 O THR A 36 28.780 6.093 3.858 1.00 0.00 O ATOM 593 CB THR A 36 30.484 8.787 3.520 1.00 0.00 C ATOM 594 OG1 THR A 36 30.599 9.963 4.317 1.00 0.00 O ATOM 595 CG2 THR A 36 29.136 8.945 2.814 1.00 0.00 C ATOM 0 H THR A 36 32.532 8.070 4.581 1.00 0.00 H new ATOM 0 HA THR A 36 29.778 7.900 5.333 1.00 0.00 H new ATOM 0 HB THR A 36 31.263 8.610 2.779 1.00 0.00 H new ATOM 0 HG1 THR A 36 30.611 10.752 3.736 1.00 0.00 H new ATOM 0 HG21 THR A 36 29.193 9.768 2.102 1.00 0.00 H new ATOM 0 HG22 THR A 36 28.892 8.024 2.285 1.00 0.00 H new ATOM 0 HG23 THR A 36 28.362 9.156 3.551 1.00 0.00 H new ATOM 603 N TRP A 37 30.940 5.473 3.602 1.00 0.00 N ATOM 604 CA TRP A 37 30.616 4.173 3.038 1.00 0.00 C ATOM 605 C TRP A 37 30.581 3.157 4.181 1.00 0.00 C ATOM 606 O TRP A 37 30.748 1.960 3.957 1.00 0.00 O ATOM 607 CB TRP A 37 31.602 3.795 1.931 1.00 0.00 C ATOM 608 CG TRP A 37 32.569 4.917 1.548 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.806 5.134 2.015 1.00 0.00 C ATOM 610 CD2 TRP A 37 32.327 5.972 0.594 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.377 6.248 1.434 1.00 0.00 N ATOM 612 CE2 TRP A 37 33.449 6.774 0.542 1.00 0.00 C ATOM 613 CE3 TRP A 37 31.198 6.240 -0.199 1.00 0.00 C ATOM 614 CZ2 TRP A 37 33.551 7.897 -0.287 1.00 0.00 C ATOM 615 CZ3 TRP A 37 31.316 7.366 -1.023 1.00 0.00 C ATOM 616 CH2 TRP A 37 32.438 8.183 -1.087 1.00 0.00 C ATOM 0 H TRP A 37 31.938 5.663 3.690 1.00 0.00 H new ATOM 0 HA TRP A 37 29.636 4.193 2.561 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.178 2.927 2.253 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.041 3.495 1.046 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.295 4.515 2.753 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.309 6.618 1.624 1.00 0.00 H new ATOM 0 HE3 TRP A 37 30.310 5.626 -0.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 34.440 8.510 -0.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 30.476 7.617 -1.653 1.00 0.00 H new ATOM 0 HH2 TRP A 37 32.452 9.035 -1.751 1.00 0.00 H new ATOM 627 N LEU A 38 30.364 3.673 5.382 1.00 0.00 N ATOM 628 CA LEU A 38 30.305 2.826 6.561 1.00 0.00 C ATOM 629 C LEU A 38 29.204 3.332 7.494 1.00 0.00 C ATOM 630 O LEU A 38 28.419 2.544 8.018 1.00 0.00 O ATOM 631 CB LEU A 38 31.681 2.736 7.225 1.00 0.00 C ATOM 632 CG LEU A 38 32.853 2.406 6.299 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.608 1.094 5.551 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.140 3.566 5.343 1.00 0.00 C ATOM 0 H LEU A 38 30.227 4.667 5.564 1.00 0.00 H new ATOM 0 HA LEU A 38 30.043 1.805 6.283 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.888 3.687 7.716 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.636 1.977 8.006 1.00 0.00 H new ATOM 0 HG LEU A 38 33.744 2.266 6.912 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.456 0.883 4.900 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.491 0.282 6.269 1.00 0.00 H new ATOM 0 HD13 LEU A 38 31.702 1.181 4.951 1.00 0.00 H new ATOM 0 HD21 LEU A 38 33.978 3.305 4.696 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.258 3.762 4.734 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.389 4.458 5.918 1.00 0.00 H new ATOM 646 N ILE A 39 29.181 4.645 7.672 1.00 0.00 N ATOM 647 CA ILE A 39 28.188 5.266 8.532 1.00 0.00 C ATOM 648 C ILE A 39 26.806 5.129 7.891 1.00 0.00 C ATOM 649 O ILE A 39 25.819 4.883 8.582 1.00 0.00 O ATOM 650 CB ILE A 39 28.580 6.712 8.846 1.00 0.00 C ATOM 651 CG1 ILE A 39 29.030 7.444 7.580 1.00 0.00 C ATOM 652 CG2 ILE A 39 29.641 6.766 9.947 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.323 8.795 7.448 1.00 0.00 C ATOM 0 H ILE A 39 29.834 5.296 7.235 1.00 0.00 H new ATOM 0 HA ILE A 39 28.145 4.755 9.494 1.00 0.00 H new ATOM 0 HB ILE A 39 27.699 7.231 9.223 1.00 0.00 H new ATOM 0 HG12 ILE A 39 30.109 7.595 7.607 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.816 6.830 6.705 1.00 0.00 H new ATOM 0 HG21 ILE A 39 29.902 7.805 10.151 1.00 0.00 H new ATOM 0 HG22 ILE A 39 29.248 6.306 10.854 1.00 0.00 H new ATOM 0 HG23 ILE A 39 30.530 6.226 9.622 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.660 9.295 6.540 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.246 8.638 7.397 1.00 0.00 H new ATOM 0 HD13 ILE A 39 28.559 9.415 8.313 1.00 0.00 H new ATOM 665 N TYR A 40 26.780 5.294 6.577 1.00 0.00 N ATOM 666 CA TYR A 40 25.535 5.191 5.834 1.00 0.00 C ATOM 667 C TYR A 40 24.613 4.139 6.453 1.00 0.00 C ATOM 668 O TYR A 40 25.075 3.096 6.912 1.00 0.00 O ATOM 669 CB TYR A 40 25.921 4.747 4.422 1.00 0.00 C ATOM 670 CG TYR A 40 26.234 3.254 4.304 1.00 0.00 C ATOM 671 CD1 TYR A 40 27.393 2.746 4.856 1.00 0.00 C ATOM 672 CD2 TYR A 40 25.358 2.415 3.645 1.00 0.00 C ATOM 673 CE1 TYR A 40 27.687 1.341 4.744 1.00 0.00 C ATOM 674 CE2 TYR A 40 25.653 1.010 3.533 1.00 0.00 C ATOM 675 CZ TYR A 40 26.803 0.542 4.088 1.00 0.00 C ATOM 676 OH TYR A 40 27.081 -0.785 3.983 1.00 0.00 O ATOM 0 H TYR A 40 27.601 5.498 6.007 1.00 0.00 H new ATOM 0 HA TYR A 40 25.004 6.143 5.842 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.107 4.992 3.740 1.00 0.00 H new ATOM 0 HB3 TYR A 40 26.792 5.317 4.098 1.00 0.00 H new ATOM 0 HD1 TYR A 40 28.079 3.402 5.372 1.00 0.00 H new ATOM 0 HD2 TYR A 40 24.451 2.812 3.213 1.00 0.00 H new ATOM 0 HE1 TYR A 40 28.590 0.930 5.172 1.00 0.00 H new ATOM 0 HE2 TYR A 40 24.976 0.343 3.020 1.00 0.00 H new ATOM 0 HH TYR A 40 26.361 -1.232 3.490 1.00 0.00 H new