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=-0.00198 X(o=-0.002,f=0) USER MOD Single : A 36 THR OG1 : rot -110:sc= -1.21 USER MOD Single : A 40 TYR OH : rot 65:sc= 0.321 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 45.418 2.927 5.112 1.00 0.00 N ATOM 472 CA ALA A 28 45.280 1.998 6.221 1.00 0.00 C ATOM 473 C ALA A 28 43.855 2.079 6.773 1.00 0.00 C ATOM 474 O ALA A 28 43.417 1.190 7.502 1.00 0.00 O ATOM 475 CB ALA A 28 46.336 2.310 7.283 1.00 0.00 C ATOM 0 HA ALA A 28 45.447 0.974 5.887 1.00 0.00 H new ATOM 0 HB1 ALA A 28 46.232 1.613 8.115 1.00 0.00 H new ATOM 0 HB2 ALA A 28 47.330 2.210 6.848 1.00 0.00 H new ATOM 0 HB3 ALA A 28 46.199 3.329 7.644 1.00 0.00 H new ATOM 481 N ALA A 29 43.172 3.153 6.406 1.00 0.00 N ATOM 482 CA ALA A 29 41.806 3.361 6.855 1.00 0.00 C ATOM 483 C ALA A 29 41.261 4.650 6.237 1.00 0.00 C ATOM 484 O ALA A 29 40.519 5.388 6.883 1.00 0.00 O ATOM 485 CB ALA A 29 41.771 3.388 8.385 1.00 0.00 C ATOM 0 H ALA A 29 43.539 3.889 5.803 1.00 0.00 H new ATOM 0 HA ALA A 29 41.165 2.542 6.528 1.00 0.00 H new ATOM 0 HB1 ALA A 29 40.746 3.544 8.723 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.141 2.439 8.774 1.00 0.00 H new ATOM 0 HB3 ALA A 29 42.401 4.200 8.749 1.00 0.00 H new ATOM 491 N ALA A 30 41.650 4.882 4.992 1.00 0.00 N ATOM 492 CA ALA A 30 41.210 6.069 4.279 1.00 0.00 C ATOM 493 C ALA A 30 39.683 6.062 4.179 1.00 0.00 C ATOM 494 O ALA A 30 39.066 7.105 3.971 1.00 0.00 O ATOM 495 CB ALA A 30 41.883 6.119 2.905 1.00 0.00 C ATOM 0 H ALA A 30 42.265 4.268 4.459 1.00 0.00 H new ATOM 0 HA ALA A 30 41.502 6.970 4.818 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.553 7.010 2.370 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.965 6.152 3.031 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.611 5.231 2.334 1.00 0.00 H new ATOM 501 N ASN A 31 39.117 4.873 4.333 1.00 0.00 N ATOM 502 CA ASN A 31 37.675 4.717 4.263 1.00 0.00 C ATOM 503 C ASN A 31 37.036 5.357 5.498 1.00 0.00 C ATOM 504 O ASN A 31 35.973 5.969 5.404 1.00 0.00 O ATOM 505 CB ASN A 31 37.282 3.238 4.241 1.00 0.00 C ATOM 506 CG ASN A 31 37.844 2.540 3.002 1.00 0.00 C ATOM 507 OD1 ASN A 31 37.355 2.694 1.895 1.00 0.00 O ATOM 508 ND2 ASN A 31 38.897 1.766 3.248 1.00 0.00 N ATOM 0 H ASN A 31 39.632 4.010 4.506 1.00 0.00 H new ATOM 0 HA ASN A 31 37.328 5.197 3.348 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.653 2.746 5.140 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.196 3.146 4.253 1.00 0.00 H new ATOM 0 HD21 ASN A 31 39.345 1.257 2.486 1.00 0.00 H new ATOM 0 HD22 ASN A 31 39.257 1.681 4.199 1.00 0.00 H new ATOM 515 N VAL A 32 37.712 5.194 6.626 1.00 0.00 N ATOM 516 CA VAL A 32 37.224 5.748 7.877 1.00 0.00 C ATOM 517 C VAL A 32 37.565 7.239 7.937 1.00 0.00 C ATOM 518 O VAL A 32 37.097 7.951 8.823 1.00 0.00 O ATOM 519 CB VAL A 32 37.793 4.958 9.057 1.00 0.00 C ATOM 520 CG1 VAL A 32 37.507 5.668 10.382 1.00 0.00 C ATOM 521 CG2 VAL A 32 37.247 3.528 9.073 1.00 0.00 C ATOM 0 H VAL A 32 38.594 4.686 6.699 1.00 0.00 H new ATOM 0 HA VAL A 32 36.139 5.659 7.936 1.00 0.00 H new ATOM 0 HB VAL A 32 38.875 4.903 8.933 1.00 0.00 H new ATOM 0 HG11 VAL A 32 37.922 5.085 11.204 1.00 0.00 H new ATOM 0 HG12 VAL A 32 37.965 6.657 10.371 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.430 5.768 10.516 1.00 0.00 H new ATOM 0 HG21 VAL A 32 37.667 2.988 9.921 1.00 0.00 H new ATOM 0 HG22 VAL A 32 36.161 3.554 9.161 1.00 0.00 H new ATOM 0 HG23 VAL A 32 37.524 3.022 8.148 1.00 0.00 H new ATOM 531 N LEU A 33 38.377 7.666 6.981 1.00 0.00 N ATOM 532 CA LEU A 33 38.785 9.059 6.913 1.00 0.00 C ATOM 533 C LEU A 33 37.549 9.940 6.722 1.00 0.00 C ATOM 534 O LEU A 33 37.529 11.091 7.156 1.00 0.00 O ATOM 535 CB LEU A 33 39.852 9.253 5.834 1.00 0.00 C ATOM 536 CG LEU A 33 40.705 10.518 5.953 1.00 0.00 C ATOM 537 CD1 LEU A 33 39.884 11.765 5.621 1.00 0.00 C ATOM 538 CD2 LEU A 33 41.357 10.611 7.333 1.00 0.00 C ATOM 0 H LEU A 33 38.763 7.072 6.247 1.00 0.00 H new ATOM 0 HA LEU A 33 39.252 9.365 7.849 1.00 0.00 H new ATOM 0 HB2 LEU A 33 40.516 8.389 5.848 1.00 0.00 H new ATOM 0 HB3 LEU A 33 39.360 9.261 4.862 1.00 0.00 H new ATOM 0 HG LEU A 33 41.510 10.458 5.220 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.513 12.650 5.713 1.00 0.00 H new ATOM 0 HD12 LEU A 33 39.508 11.692 4.601 1.00 0.00 H new ATOM 0 HD13 LEU A 33 39.045 11.843 6.312 1.00 0.00 H new ATOM 0 HD21 LEU A 33 41.958 11.519 7.391 1.00 0.00 H new ATOM 0 HD22 LEU A 33 40.583 10.638 8.100 1.00 0.00 H new ATOM 0 HD23 LEU A 33 41.996 9.742 7.493 1.00 0.00 H new ATOM 550 N ARG A 34 36.548 9.366 6.071 1.00 0.00 N ATOM 551 CA ARG A 34 35.311 10.085 5.817 1.00 0.00 C ATOM 552 C ARG A 34 34.148 9.417 6.553 1.00 0.00 C ATOM 553 O ARG A 34 33.151 10.067 6.865 1.00 0.00 O ATOM 554 CB ARG A 34 34.998 10.131 4.320 1.00 0.00 C ATOM 555 CG ARG A 34 36.225 10.569 3.517 1.00 0.00 C ATOM 556 CD ARG A 34 35.829 11.524 2.389 1.00 0.00 C ATOM 557 NE ARG A 34 36.805 12.633 2.299 1.00 0.00 N ATOM 558 CZ ARG A 34 36.521 13.853 1.796 1.00 0.00 C ATOM 559 NH1 ARG A 34 35.283 14.132 1.334 1.00 0.00 N ATOM 560 NH2 ARG A 34 37.470 14.769 1.763 1.00 0.00 N ATOM 0 H ARG A 34 36.568 8.412 5.712 1.00 0.00 H new ATOM 0 HA ARG A 34 35.439 11.104 6.182 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.670 9.148 3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 34 34.174 10.821 4.138 1.00 0.00 H new ATOM 0 HG2 ARG A 34 36.941 11.058 4.178 1.00 0.00 H new ATOM 0 HG3 ARG A 34 36.722 9.694 3.100 1.00 0.00 H new ATOM 0 HD2 ARG A 34 35.790 10.985 1.442 1.00 0.00 H new ATOM 0 HD3 ARG A 34 34.830 11.921 2.571 1.00 0.00 H new ATOM 0 HE ARG A 34 37.752 12.465 2.638 1.00 0.00 H new ATOM 0 HH11 ARG A 34 34.555 13.418 1.364 1.00 0.00 H new ATOM 0 HH12 ARG A 34 35.076 15.056 0.955 1.00 0.00 H new ATOM 0 HH21 ARG A 34 38.402 14.550 2.114 1.00 0.00 H new ATOM 0 HH22 ARG A 34 37.271 15.696 1.386 1.00 0.00 H new ATOM 573 N GLU A 35 34.314 8.128 6.810 1.00 0.00 N ATOM 574 CA GLU A 35 33.291 7.365 7.504 1.00 0.00 C ATOM 575 C GLU A 35 32.000 7.340 6.684 1.00 0.00 C ATOM 576 O GLU A 35 30.906 7.436 7.238 1.00 0.00 O ATOM 577 CB GLU A 35 33.040 7.930 8.904 1.00 0.00 C ATOM 578 CG GLU A 35 34.224 7.645 9.831 1.00 0.00 C ATOM 579 CD GLU A 35 33.837 6.645 10.922 1.00 0.00 C ATOM 580 OE1 GLU A 35 33.479 5.499 10.615 1.00 0.00 O ATOM 581 OE2 GLU A 35 33.919 7.096 12.128 1.00 0.00 O ATOM 0 H GLU A 35 35.142 7.593 6.550 1.00 0.00 H new ATOM 0 HA GLU A 35 33.645 6.341 7.620 1.00 0.00 H new ATOM 0 HB2 GLU A 35 32.873 9.005 8.841 1.00 0.00 H new ATOM 0 HB3 GLU A 35 32.134 7.490 9.320 1.00 0.00 H new ATOM 0 HG2 GLU A 35 35.058 7.251 9.251 1.00 0.00 H new ATOM 0 HG3 GLU A 35 34.564 8.574 10.288 1.00 0.00 H new ATOM 589 N THR A 36 32.169 7.211 5.376 1.00 0.00 N ATOM 590 CA THR A 36 31.031 7.172 4.474 1.00 0.00 C ATOM 591 C THR A 36 30.857 5.766 3.896 1.00 0.00 C ATOM 592 O THR A 36 30.460 5.610 2.742 1.00 0.00 O ATOM 593 CB THR A 36 31.238 8.247 3.405 1.00 0.00 C ATOM 594 OG1 THR A 36 32.450 8.891 3.791 1.00 0.00 O ATOM 595 CG2 THR A 36 30.187 9.356 3.479 1.00 0.00 C ATOM 0 H THR A 36 33.078 7.132 4.919 1.00 0.00 H new ATOM 0 HA THR A 36 30.102 7.391 5.000 1.00 0.00 H new ATOM 0 HB THR A 36 31.211 7.787 2.417 1.00 0.00 H new ATOM 0 HG1 THR A 36 32.252 9.797 4.109 1.00 0.00 H new ATOM 0 HG21 THR A 36 30.380 10.093 2.699 1.00 0.00 H new ATOM 0 HG22 THR A 36 29.195 8.927 3.336 1.00 0.00 H new ATOM 0 HG23 THR A 36 30.236 9.839 4.455 1.00 0.00 H new ATOM 603 N TRP A 37 31.163 4.778 4.724 1.00 0.00 N ATOM 604 CA TRP A 37 31.045 3.390 4.309 1.00 0.00 C ATOM 605 C TRP A 37 30.553 2.579 5.509 1.00 0.00 C ATOM 606 O TRP A 37 30.557 1.349 5.475 1.00 0.00 O ATOM 607 CB TRP A 37 32.368 2.874 3.740 1.00 0.00 C ATOM 608 CG TRP A 37 33.315 3.978 3.267 1.00 0.00 C ATOM 609 CD1 TRP A 37 34.258 4.616 3.975 1.00 0.00 C ATOM 610 CD2 TRP A 37 33.374 4.553 1.944 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.917 5.556 3.208 1.00 0.00 N ATOM 612 CE2 TRP A 37 34.362 5.516 1.934 1.00 0.00 C ATOM 613 CE3 TRP A 37 32.617 4.268 0.794 1.00 0.00 C ATOM 614 CZ2 TRP A 37 34.684 6.271 0.801 1.00 0.00 C ATOM 615 CZ3 TRP A 37 32.951 5.032 -0.330 1.00 0.00 C ATOM 616 CH2 TRP A 37 33.943 6.005 -0.357 1.00 0.00 C ATOM 0 H TRP A 37 31.492 4.911 5.680 1.00 0.00 H new ATOM 0 HA TRP A 37 30.322 3.289 3.500 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.872 2.279 4.502 1.00 0.00 H new ATOM 0 HB3 TRP A 37 32.157 2.208 2.904 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.475 4.419 5.015 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.672 6.167 3.519 1.00 0.00 H new ATOM 0 HE3 TRP A 37 31.839 3.519 0.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 35.463 7.019 0.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 32.399 4.853 -1.241 1.00 0.00 H new ATOM 0 HH2 TRP A 37 34.141 6.553 -1.266 1.00 0.00 H new ATOM 627 N LEU A 38 30.141 3.299 6.542 1.00 0.00 N ATOM 628 CA LEU A 38 29.647 2.661 7.750 1.00 0.00 C ATOM 629 C LEU A 38 28.456 3.455 8.291 1.00 0.00 C ATOM 630 O LEU A 38 27.875 3.091 9.312 1.00 0.00 O ATOM 631 CB LEU A 38 30.780 2.485 8.764 1.00 0.00 C ATOM 632 CG LEU A 38 31.841 3.586 8.783 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.772 3.472 7.573 1.00 0.00 C ATOM 634 CD2 LEU A 38 31.195 4.970 8.879 1.00 0.00 C ATOM 0 H LEU A 38 30.139 4.319 6.567 1.00 0.00 H new ATOM 0 HA LEU A 38 29.287 1.656 7.530 1.00 0.00 H new ATOM 0 HB2 LEU A 38 30.342 2.413 9.759 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.275 1.535 8.564 1.00 0.00 H new ATOM 0 HG LEU A 38 32.453 3.454 9.675 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.517 4.267 7.611 1.00 0.00 H new ATOM 0 HD12 LEU A 38 33.273 2.504 7.589 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.190 3.564 6.656 1.00 0.00 H new ATOM 0 HD21 LEU A 38 31.972 5.734 8.891 1.00 0.00 H new ATOM 0 HD22 LEU A 38 30.544 5.128 8.019 1.00 0.00 H new ATOM 0 HD23 LEU A 38 30.608 5.035 9.795 1.00 0.00 H new ATOM 646 N ILE A 39 28.129 4.526 7.582 1.00 0.00 N ATOM 647 CA ILE A 39 27.018 5.375 7.978 1.00 0.00 C ATOM 648 C ILE A 39 25.825 5.107 7.059 1.00 0.00 C ATOM 649 O ILE A 39 24.701 4.934 7.529 1.00 0.00 O ATOM 650 CB ILE A 39 27.451 6.842 8.013 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.107 7.252 6.693 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.357 7.118 9.214 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.498 8.731 6.711 1.00 0.00 C ATOM 0 H ILE A 39 28.614 4.825 6.736 1.00 0.00 H new ATOM 0 HA ILE A 39 26.699 5.137 8.993 1.00 0.00 H new ATOM 0 HB ILE A 39 26.560 7.458 8.134 1.00 0.00 H new ATOM 0 HG12 ILE A 39 28.992 6.640 6.517 1.00 0.00 H new ATOM 0 HG13 ILE A 39 27.420 7.064 5.868 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.650 8.168 9.215 1.00 0.00 H new ATOM 0 HG22 ILE A 39 27.820 6.890 10.135 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.247 6.493 9.149 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.962 8.996 5.761 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.607 9.341 6.863 1.00 0.00 H new ATOM 0 HD13 ILE A 39 29.203 8.911 7.522 1.00 0.00 H new ATOM 665 N TYR A 40 26.109 5.081 5.765 1.00 0.00 N ATOM 666 CA TYR A 40 25.073 4.837 4.776 1.00 0.00 C ATOM 667 C TYR A 40 23.968 5.891 4.869 1.00 0.00 C ATOM 668 O TYR A 40 23.086 5.797 5.721 1.00 0.00 O ATOM 669 CB TYR A 40 24.484 3.466 5.112 1.00 0.00 C ATOM 670 CG TYR A 40 25.531 2.409 5.470 1.00 0.00 C ATOM 671 CD1 TYR A 40 26.274 1.808 4.473 1.00 0.00 C ATOM 672 CD2 TYR A 40 25.733 2.057 6.789 1.00 0.00 C ATOM 673 CE1 TYR A 40 27.259 0.814 4.811 1.00 0.00 C ATOM 674 CE2 TYR A 40 26.718 1.063 7.126 1.00 0.00 C ATOM 675 CZ TYR A 40 27.433 0.490 6.120 1.00 0.00 C ATOM 676 OH TYR A 40 28.364 -0.449 6.438 1.00 0.00 O ATOM 0 H TYR A 40 27.042 5.225 5.379 1.00 0.00 H new ATOM 0 HA TYR A 40 25.486 4.878 3.768 1.00 0.00 H new ATOM 0 HB2 TYR A 40 23.792 3.574 5.947 1.00 0.00 H new ATOM 0 HB3 TYR A 40 23.903 3.113 4.260 1.00 0.00 H new ATOM 0 HD1 TYR A 40 26.116 2.083 3.441 1.00 0.00 H new ATOM 0 HD2 TYR A 40 25.152 2.527 7.568 1.00 0.00 H new ATOM 0 HE1 TYR A 40 27.847 0.336 4.041 1.00 0.00 H new ATOM 0 HE2 TYR A 40 26.886 0.778 8.154 1.00 0.00 H new ATOM 0 HH TYR A 40 29.257 -0.113 6.214 1.00 0.00 H new