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= -0.294 K(o=-0.29,f=-2.6!) 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 45.880 4.070 6.046 1.00 0.00 N ATOM 472 CA ALA A 28 45.244 3.070 5.206 1.00 0.00 C ATOM 473 C ALA A 28 43.740 3.054 5.489 1.00 0.00 C ATOM 474 O ALA A 28 42.966 2.490 4.718 1.00 0.00 O ATOM 475 CB ALA A 28 45.898 1.708 5.449 1.00 0.00 C ATOM 0 HA ALA A 28 45.378 3.312 4.152 1.00 0.00 H new ATOM 0 HB1 ALA A 28 45.421 0.958 4.819 1.00 0.00 H new ATOM 0 HB2 ALA A 28 46.959 1.765 5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 28 45.781 1.430 6.496 1.00 0.00 H new ATOM 481 N ALA A 29 43.373 3.680 6.597 1.00 0.00 N ATOM 482 CA ALA A 29 41.976 3.745 6.992 1.00 0.00 C ATOM 483 C ALA A 29 41.330 4.982 6.365 1.00 0.00 C ATOM 484 O ALA A 29 40.523 5.656 7.002 1.00 0.00 O ATOM 485 CB ALA A 29 41.876 3.746 8.519 1.00 0.00 C ATOM 0 H ALA A 29 44.019 4.147 7.234 1.00 0.00 H new ATOM 0 HA ALA A 29 41.434 2.871 6.630 1.00 0.00 H new ATOM 0 HB1 ALA A 29 40.828 3.795 8.815 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.322 2.833 8.913 1.00 0.00 H new ATOM 0 HB3 ALA A 29 42.406 4.611 8.918 1.00 0.00 H new ATOM 491 N ALA A 30 41.710 5.242 5.122 1.00 0.00 N ATOM 492 CA ALA A 30 41.178 6.386 4.402 1.00 0.00 C ATOM 493 C ALA A 30 39.663 6.231 4.254 1.00 0.00 C ATOM 494 O ALA A 30 38.953 7.212 4.039 1.00 0.00 O ATOM 495 CB ALA A 30 41.886 6.513 3.051 1.00 0.00 C ATOM 0 H ALA A 30 42.379 4.680 4.596 1.00 0.00 H new ATOM 0 HA ALA A 30 41.362 7.307 4.955 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.487 7.371 2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.955 6.651 3.212 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.721 5.608 2.467 1.00 0.00 H new ATOM 501 N ASN A 31 39.213 4.991 4.375 1.00 0.00 N ATOM 502 CA ASN A 31 37.796 4.694 4.257 1.00 0.00 C ATOM 503 C ASN A 31 37.060 5.249 5.479 1.00 0.00 C ATOM 504 O ASN A 31 35.935 5.732 5.364 1.00 0.00 O ATOM 505 CB ASN A 31 37.551 3.185 4.203 1.00 0.00 C ATOM 506 CG ASN A 31 37.384 2.708 2.759 1.00 0.00 C ATOM 507 OD1 ASN A 31 37.215 3.487 1.836 1.00 0.00 O ATOM 508 ND2 ASN A 31 37.440 1.387 2.616 1.00 0.00 N ATOM 0 H ASN A 31 39.805 4.180 4.554 1.00 0.00 H new ATOM 0 HA ASN A 31 37.431 5.151 3.337 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.385 2.661 4.669 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.658 2.937 4.777 1.00 0.00 H new ATOM 0 HD21 ASN A 31 37.339 0.969 1.691 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.584 0.791 3.431 1.00 0.00 H new ATOM 515 N VAL A 32 37.726 5.161 6.621 1.00 0.00 N ATOM 516 CA VAL A 32 37.149 5.649 7.862 1.00 0.00 C ATOM 517 C VAL A 32 37.359 7.161 7.958 1.00 0.00 C ATOM 518 O VAL A 32 36.811 7.812 8.846 1.00 0.00 O ATOM 519 CB VAL A 32 37.742 4.886 9.049 1.00 0.00 C ATOM 520 CG1 VAL A 32 37.342 5.538 10.374 1.00 0.00 C ATOM 521 CG2 VAL A 32 37.330 3.413 9.016 1.00 0.00 C ATOM 0 H VAL A 32 38.659 4.759 6.713 1.00 0.00 H new ATOM 0 HA VAL A 32 36.074 5.469 7.880 1.00 0.00 H new ATOM 0 HB VAL A 32 38.828 4.931 8.967 1.00 0.00 H new ATOM 0 HG11 VAL A 32 37.776 4.977 11.201 1.00 0.00 H new ATOM 0 HG12 VAL A 32 37.709 6.564 10.400 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.256 5.538 10.466 1.00 0.00 H new ATOM 0 HG21 VAL A 32 37.765 2.894 9.870 1.00 0.00 H new ATOM 0 HG22 VAL A 32 36.243 3.338 9.061 1.00 0.00 H new ATOM 0 HG23 VAL A 32 37.688 2.956 8.093 1.00 0.00 H new ATOM 531 N LEU A 33 38.155 7.676 7.032 1.00 0.00 N ATOM 532 CA LEU A 33 38.444 9.099 7.001 1.00 0.00 C ATOM 533 C LEU A 33 37.142 9.876 6.794 1.00 0.00 C ATOM 534 O LEU A 33 37.012 11.010 7.252 1.00 0.00 O ATOM 535 CB LEU A 33 39.515 9.406 5.952 1.00 0.00 C ATOM 536 CG LEU A 33 40.092 10.822 5.977 1.00 0.00 C ATOM 537 CD1 LEU A 33 39.057 11.845 5.504 1.00 0.00 C ATOM 538 CD2 LEU A 33 40.645 11.165 7.362 1.00 0.00 C ATOM 0 H LEU A 33 38.609 7.133 6.298 1.00 0.00 H new ATOM 0 HA LEU A 33 38.861 9.423 7.954 1.00 0.00 H new ATOM 0 HB2 LEU A 33 40.334 8.699 6.081 1.00 0.00 H new ATOM 0 HB3 LEU A 33 39.090 9.226 4.964 1.00 0.00 H new ATOM 0 HG LEU A 33 40.927 10.862 5.278 1.00 0.00 H new ATOM 0 HD11 LEU A 33 39.493 12.843 5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 33 38.753 11.610 4.484 1.00 0.00 H new ATOM 0 HD13 LEU A 33 38.186 11.811 6.159 1.00 0.00 H new ATOM 0 HD21 LEU A 33 41.049 12.177 7.352 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.845 11.101 8.099 1.00 0.00 H new ATOM 0 HD23 LEU A 33 41.436 10.461 7.623 1.00 0.00 H new ATOM 550 N ARG A 34 36.210 9.233 6.105 1.00 0.00 N ATOM 551 CA ARG A 34 34.922 9.849 5.833 1.00 0.00 C ATOM 552 C ARG A 34 33.803 9.064 6.519 1.00 0.00 C ATOM 553 O ARG A 34 32.749 9.619 6.826 1.00 0.00 O ATOM 554 CB ARG A 34 34.647 9.907 4.329 1.00 0.00 C ATOM 555 CG ARG A 34 34.441 11.351 3.865 1.00 0.00 C ATOM 556 CD ARG A 34 34.934 11.540 2.429 1.00 0.00 C ATOM 557 NE ARG A 34 34.350 12.772 1.852 1.00 0.00 N ATOM 558 CZ ARG A 34 34.888 14.002 1.994 1.00 0.00 C ATOM 559 NH1 ARG A 34 36.028 14.175 2.697 1.00 0.00 N ATOM 560 NH2 ARG A 34 34.282 15.034 1.436 1.00 0.00 N ATOM 0 H ARG A 34 36.321 8.292 5.727 1.00 0.00 H new ATOM 0 HA ARG A 34 34.950 10.865 6.226 1.00 0.00 H new ATOM 0 HB2 ARG A 34 35.481 9.462 3.786 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.762 9.316 4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 34 33.384 11.610 3.928 1.00 0.00 H new ATOM 0 HG3 ARG A 34 34.975 12.030 4.529 1.00 0.00 H new ATOM 0 HD2 ARG A 34 36.022 11.602 2.414 1.00 0.00 H new ATOM 0 HD3 ARG A 34 34.656 10.677 1.824 1.00 0.00 H new ATOM 0 HE ARG A 34 33.488 12.686 1.314 1.00 0.00 H new ATOM 0 HH11 ARG A 34 36.490 13.373 3.126 1.00 0.00 H new ATOM 0 HH12 ARG A 34 36.428 15.108 2.799 1.00 0.00 H new ATOM 0 HH21 ARG A 34 33.421 14.895 0.907 1.00 0.00 H new ATOM 0 HH22 ARG A 34 34.675 15.970 1.534 1.00 0.00 H new ATOM 573 N GLU A 35 34.069 7.785 6.740 1.00 0.00 N ATOM 574 CA GLU A 35 33.097 6.918 7.385 1.00 0.00 C ATOM 575 C GLU A 35 31.821 6.835 6.545 1.00 0.00 C ATOM 576 O GLU A 35 30.750 6.529 7.066 1.00 0.00 O ATOM 577 CB GLU A 35 32.789 7.400 8.804 1.00 0.00 C ATOM 578 CG GLU A 35 34.078 7.667 9.585 1.00 0.00 C ATOM 579 CD GLU A 35 33.802 7.752 11.087 1.00 0.00 C ATOM 580 OE1 GLU A 35 32.785 8.332 11.498 1.00 0.00 O ATOM 581 OE2 GLU A 35 34.687 7.189 11.837 1.00 0.00 O ATOM 0 H GLU A 35 34.944 7.328 6.484 1.00 0.00 H new ATOM 0 HA GLU A 35 33.525 5.918 7.461 1.00 0.00 H new ATOM 0 HB2 GLU A 35 32.191 8.310 8.761 1.00 0.00 H new ATOM 0 HB3 GLU A 35 32.193 6.651 9.325 1.00 0.00 H new ATOM 0 HG2 GLU A 35 34.798 6.872 9.388 1.00 0.00 H new ATOM 0 HG3 GLU A 35 34.529 8.598 9.241 1.00 0.00 H new ATOM 589 N THR A 36 31.978 7.113 5.259 1.00 0.00 N ATOM 590 CA THR A 36 30.852 7.074 4.342 1.00 0.00 C ATOM 591 C THR A 36 30.690 5.669 3.757 1.00 0.00 C ATOM 592 O THR A 36 30.229 5.513 2.627 1.00 0.00 O ATOM 593 CB THR A 36 31.069 8.153 3.280 1.00 0.00 C ATOM 594 OG1 THR A 36 30.771 9.371 3.957 1.00 0.00 O ATOM 595 CG2 THR A 36 30.030 8.088 2.158 1.00 0.00 C ATOM 0 H THR A 36 32.868 7.366 4.831 1.00 0.00 H new ATOM 0 HA THR A 36 29.915 7.288 4.856 1.00 0.00 H new ATOM 0 HB THR A 36 32.068 8.049 2.857 1.00 0.00 H new ATOM 0 HG1 THR A 36 30.888 10.124 3.341 1.00 0.00 H new ATOM 0 HG21 THR A 36 30.230 8.875 1.431 1.00 0.00 H new ATOM 0 HG22 THR A 36 30.086 7.117 1.666 1.00 0.00 H new ATOM 0 HG23 THR A 36 29.033 8.225 2.577 1.00 0.00 H new ATOM 603 N TRP A 37 31.078 4.683 4.553 1.00 0.00 N ATOM 604 CA TRP A 37 30.981 3.297 4.128 1.00 0.00 C ATOM 605 C TRP A 37 30.603 2.454 5.347 1.00 0.00 C ATOM 606 O TRP A 37 30.800 1.240 5.352 1.00 0.00 O ATOM 607 CB TRP A 37 32.279 2.836 3.461 1.00 0.00 C ATOM 608 CG TRP A 37 33.227 3.978 3.090 1.00 0.00 C ATOM 609 CD1 TRP A 37 34.134 4.583 3.868 1.00 0.00 C ATOM 610 CD2 TRP A 37 33.325 4.630 1.806 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.807 5.574 3.183 1.00 0.00 N ATOM 612 CE2 TRP A 37 34.300 5.604 1.889 1.00 0.00 C ATOM 613 CE3 TRP A 37 32.614 4.405 0.614 1.00 0.00 C ATOM 614 CZ2 TRP A 37 34.652 6.430 0.815 1.00 0.00 C ATOM 615 CZ3 TRP A 37 32.978 5.239 -0.450 1.00 0.00 C ATOM 616 CH2 TRP A 37 33.957 6.224 -0.383 1.00 0.00 C ATOM 0 H TRP A 37 31.460 4.817 5.489 1.00 0.00 H new ATOM 0 HA TRP A 37 30.207 3.179 3.370 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.797 2.151 4.132 1.00 0.00 H new ATOM 0 HB3 TRP A 37 32.033 2.274 2.560 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.316 4.327 4.901 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.542 6.174 3.557 1.00 0.00 H new ATOM 0 HE3 TRP A 37 31.848 3.649 0.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 35.418 7.186 0.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 32.462 5.108 -1.389 1.00 0.00 H new ATOM 0 HH2 TRP A 37 34.180 6.827 -1.251 1.00 0.00 H new ATOM 627 N LEU A 38 30.066 3.131 6.351 1.00 0.00 N ATOM 628 CA LEU A 38 29.659 2.460 7.574 1.00 0.00 C ATOM 629 C LEU A 38 28.351 3.075 8.077 1.00 0.00 C ATOM 630 O LEU A 38 27.483 2.366 8.584 1.00 0.00 O ATOM 631 CB LEU A 38 30.789 2.490 8.604 1.00 0.00 C ATOM 632 CG LEU A 38 31.984 3.384 8.263 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.875 3.598 9.488 1.00 0.00 C ATOM 634 CD2 LEU A 38 32.767 2.821 7.076 1.00 0.00 C ATOM 0 H LEU A 38 29.903 4.138 6.343 1.00 0.00 H new ATOM 0 HA LEU A 38 29.463 1.405 7.382 1.00 0.00 H new ATOM 0 HB2 LEU A 38 30.376 2.818 9.558 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.151 1.472 8.747 1.00 0.00 H new ATOM 0 HG LEU A 38 31.606 4.362 7.965 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.716 4.236 9.219 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.297 4.074 10.280 1.00 0.00 H new ATOM 0 HD13 LEU A 38 33.247 2.636 9.840 1.00 0.00 H new ATOM 0 HD21 LEU A 38 33.611 3.474 6.854 1.00 0.00 H new ATOM 0 HD22 LEU A 38 33.135 1.825 7.322 1.00 0.00 H new ATOM 0 HD23 LEU A 38 32.115 2.762 6.205 1.00 0.00 H new ATOM 646 N ILE A 39 28.252 4.386 7.919 1.00 0.00 N ATOM 647 CA ILE A 39 27.065 5.104 8.351 1.00 0.00 C ATOM 648 C ILE A 39 26.212 5.453 7.129 1.00 0.00 C ATOM 649 O ILE A 39 24.986 5.486 7.213 1.00 0.00 O ATOM 650 CB ILE A 39 27.452 6.319 9.197 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.779 6.916 8.725 1.00 0.00 C ATOM 652 CG2 ILE A 39 27.480 5.963 10.685 1.00 0.00 C ATOM 653 CD1 ILE A 39 29.098 8.208 9.480 1.00 0.00 C ATOM 0 H ILE A 39 28.974 4.970 7.498 1.00 0.00 H new ATOM 0 HA ILE A 39 26.454 4.475 8.998 1.00 0.00 H new ATOM 0 HB ILE A 39 26.689 7.086 9.063 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.581 6.194 8.877 1.00 0.00 H new ATOM 0 HG13 ILE A 39 28.731 7.118 7.655 1.00 0.00 H new ATOM 0 HG21 ILE A 39 27.758 6.843 11.265 1.00 0.00 H new ATOM 0 HG22 ILE A 39 26.493 5.620 10.996 1.00 0.00 H new ATOM 0 HG23 ILE A 39 28.209 5.171 10.856 1.00 0.00 H new ATOM 0 HD11 ILE A 39 30.046 8.612 9.126 1.00 0.00 H new ATOM 0 HD12 ILE A 39 28.306 8.936 9.306 1.00 0.00 H new ATOM 0 HD13 ILE A 39 29.169 7.998 10.547 1.00 0.00 H new ATOM 665 N TYR A 40 26.896 5.704 6.022 1.00 0.00 N ATOM 666 CA TYR A 40 26.217 6.049 4.785 1.00 0.00 C ATOM 667 C TYR A 40 24.963 6.881 5.062 1.00 0.00 C ATOM 668 O TYR A 40 23.866 6.337 5.181 1.00 0.00 O ATOM 669 CB TYR A 40 25.803 4.722 4.147 1.00 0.00 C ATOM 670 CG TYR A 40 25.616 3.581 5.150 1.00 0.00 C ATOM 671 CD1 TYR A 40 24.410 3.428 5.804 1.00 0.00 C ATOM 672 CD2 TYR A 40 26.653 2.706 5.401 1.00 0.00 C ATOM 673 CE1 TYR A 40 24.234 2.354 6.747 1.00 0.00 C ATOM 674 CE2 TYR A 40 26.477 1.632 6.344 1.00 0.00 C ATOM 675 CZ TYR A 40 25.276 1.510 6.971 1.00 0.00 C ATOM 676 OH TYR A 40 25.110 0.496 7.862 1.00 0.00 O ATOM 0 H TYR A 40 27.913 5.675 5.956 1.00 0.00 H new ATOM 0 HA TYR A 40 26.870 6.637 4.140 1.00 0.00 H new ATOM 0 HB2 TYR A 40 24.871 4.868 3.601 1.00 0.00 H new ATOM 0 HB3 TYR A 40 26.558 4.430 3.417 1.00 0.00 H new ATOM 0 HD1 TYR A 40 23.599 4.114 5.608 1.00 0.00 H new ATOM 0 HD2 TYR A 40 27.597 2.827 4.890 1.00 0.00 H new ATOM 0 HE1 TYR A 40 23.295 2.222 7.265 1.00 0.00 H new ATOM 0 HE2 TYR A 40 27.280 0.939 6.549 1.00 0.00 H new ATOM 0 HH TYR A 40 25.937 -0.027 7.920 1.00 0.00 H new