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= -0.616 X(o=-0.62,f=-1.1) 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 44.899 3.698 0.838 1.00 0.00 N ATOM 472 CA ALA A 28 44.085 2.495 0.826 1.00 0.00 C ATOM 473 C ALA A 28 42.628 2.866 1.111 1.00 0.00 C ATOM 474 O ALA A 28 41.745 2.012 1.064 1.00 0.00 O ATOM 475 CB ALA A 28 44.640 1.492 1.840 1.00 0.00 C ATOM 0 HA ALA A 28 44.118 2.020 -0.154 1.00 0.00 H new ATOM 0 HB1 ALA A 28 44.029 0.589 1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 28 45.667 1.238 1.576 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.620 1.933 2.836 1.00 0.00 H new ATOM 481 N ALA A 29 42.423 4.143 1.400 1.00 0.00 N ATOM 482 CA ALA A 29 41.088 4.638 1.693 1.00 0.00 C ATOM 483 C ALA A 29 40.782 4.419 3.176 1.00 0.00 C ATOM 484 O ALA A 29 39.638 4.158 3.545 1.00 0.00 O ATOM 485 CB ALA A 29 40.075 3.946 0.780 1.00 0.00 C ATOM 0 H ALA A 29 43.158 4.849 1.438 1.00 0.00 H new ATOM 0 HA ALA A 29 41.024 5.708 1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 29 39.074 4.317 1.000 1.00 0.00 H new ATOM 0 HB2 ALA A 29 40.320 4.157 -0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 29 40.108 2.870 0.950 1.00 0.00 H new ATOM 491 N ALA A 30 41.824 4.535 3.986 1.00 0.00 N ATOM 492 CA ALA A 30 41.680 4.353 5.420 1.00 0.00 C ATOM 493 C ALA A 30 40.437 5.103 5.903 1.00 0.00 C ATOM 494 O ALA A 30 40.469 6.321 6.071 1.00 0.00 O ATOM 495 CB ALA A 30 42.955 4.822 6.125 1.00 0.00 C ATOM 0 H ALA A 30 42.771 4.753 3.676 1.00 0.00 H new ATOM 0 HA ALA A 30 41.543 3.299 5.661 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.847 4.685 7.201 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.804 4.238 5.769 1.00 0.00 H new ATOM 0 HB3 ALA A 30 43.124 5.877 5.908 1.00 0.00 H new ATOM 501 N ASN A 31 39.372 4.344 6.114 1.00 0.00 N ATOM 502 CA ASN A 31 38.121 4.922 6.574 1.00 0.00 C ATOM 503 C ASN A 31 37.772 6.131 5.704 1.00 0.00 C ATOM 504 O ASN A 31 37.041 7.021 6.136 1.00 0.00 O ATOM 505 CB ASN A 31 38.235 5.400 8.023 1.00 0.00 C ATOM 506 CG ASN A 31 38.108 4.228 8.999 1.00 0.00 C ATOM 507 OD1 ASN A 31 38.430 3.092 8.691 1.00 0.00 O ATOM 508 ND2 ASN A 31 37.621 4.566 10.189 1.00 0.00 N ATOM 0 H ASN A 31 39.350 3.334 5.975 1.00 0.00 H new ATOM 0 HA ASN A 31 37.350 4.154 6.507 1.00 0.00 H new ATOM 0 HB2 ASN A 31 39.193 5.899 8.171 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.457 6.136 8.229 1.00 0.00 H new ATOM 0 HD21 ASN A 31 37.497 3.855 10.910 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.371 5.536 10.381 1.00 0.00 H new ATOM 515 N VAL A 32 38.310 6.124 4.494 1.00 0.00 N ATOM 516 CA VAL A 32 38.065 7.209 3.559 1.00 0.00 C ATOM 517 C VAL A 32 38.050 8.537 4.318 1.00 0.00 C ATOM 518 O VAL A 32 37.345 9.468 3.933 1.00 0.00 O ATOM 519 CB VAL A 32 36.772 6.949 2.783 1.00 0.00 C ATOM 520 CG1 VAL A 32 36.515 5.448 2.633 1.00 0.00 C ATOM 521 CG2 VAL A 32 35.583 7.644 3.450 1.00 0.00 C ATOM 0 H VAL A 32 38.915 5.384 4.139 1.00 0.00 H new ATOM 0 HA VAL A 32 38.865 7.265 2.821 1.00 0.00 H new ATOM 0 HB VAL A 32 36.890 7.371 1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 32 35.590 5.291 2.078 1.00 0.00 H new ATOM 0 HG12 VAL A 32 37.344 4.989 2.094 1.00 0.00 H new ATOM 0 HG13 VAL A 32 36.428 4.993 3.620 1.00 0.00 H new ATOM 0 HG21 VAL A 32 34.677 7.443 2.879 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.463 7.266 4.465 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.761 8.719 3.482 1.00 0.00 H new ATOM 531 N LEU A 33 38.836 8.581 5.384 1.00 0.00 N ATOM 532 CA LEU A 33 38.922 9.780 6.200 1.00 0.00 C ATOM 533 C LEU A 33 37.521 10.367 6.386 1.00 0.00 C ATOM 534 O LEU A 33 37.238 11.467 5.914 1.00 0.00 O ATOM 535 CB LEU A 33 39.928 10.765 5.602 1.00 0.00 C ATOM 536 CG LEU A 33 41.292 10.834 6.291 1.00 0.00 C ATOM 537 CD1 LEU A 33 42.365 11.352 5.332 1.00 0.00 C ATOM 538 CD2 LEU A 33 41.218 11.666 7.572 1.00 0.00 C ATOM 0 H LEU A 33 39.419 7.806 5.701 1.00 0.00 H new ATOM 0 HA LEU A 33 39.301 9.538 7.193 1.00 0.00 H new ATOM 0 HB2 LEU A 33 40.085 10.503 4.556 1.00 0.00 H new ATOM 0 HB3 LEU A 33 39.485 11.761 5.618 1.00 0.00 H new ATOM 0 HG LEU A 33 41.580 9.823 6.580 1.00 0.00 H new ATOM 0 HD11 LEU A 33 43.325 11.391 5.847 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.440 10.683 4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 33 42.096 12.351 4.990 1.00 0.00 H new ATOM 0 HD21 LEU A 33 42.201 11.699 8.042 1.00 0.00 H new ATOM 0 HD22 LEU A 33 40.898 12.679 7.330 1.00 0.00 H new ATOM 0 HD23 LEU A 33 40.503 11.214 8.259 1.00 0.00 H new ATOM 550 N ARG A 34 36.682 9.607 7.074 1.00 0.00 N ATOM 551 CA ARG A 34 35.318 10.038 7.328 1.00 0.00 C ATOM 552 C ARG A 34 34.485 8.874 7.867 1.00 0.00 C ATOM 553 O ARG A 34 33.557 9.079 8.648 1.00 0.00 O ATOM 554 CB ARG A 34 34.665 10.577 6.054 1.00 0.00 C ATOM 555 CG ARG A 34 34.401 12.080 6.166 1.00 0.00 C ATOM 556 CD ARG A 34 33.880 12.645 4.843 1.00 0.00 C ATOM 557 NE ARG A 34 34.965 13.361 4.136 1.00 0.00 N ATOM 558 CZ ARG A 34 34.803 14.018 2.967 1.00 0.00 C ATOM 559 NH1 ARG A 34 33.596 14.055 2.364 1.00 0.00 N ATOM 560 NH2 ARG A 34 35.843 14.623 2.424 1.00 0.00 N ATOM 0 H ARG A 34 36.921 8.695 7.464 1.00 0.00 H new ATOM 0 HA ARG A 34 35.355 10.836 8.069 1.00 0.00 H new ATOM 0 HB2 ARG A 34 35.312 10.381 5.199 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.727 10.052 5.872 1.00 0.00 H new ATOM 0 HG2 ARG A 34 33.675 12.267 6.957 1.00 0.00 H new ATOM 0 HG3 ARG A 34 35.320 12.594 6.449 1.00 0.00 H new ATOM 0 HD2 ARG A 34 33.499 11.837 4.218 1.00 0.00 H new ATOM 0 HD3 ARG A 34 33.047 13.323 5.030 1.00 0.00 H new ATOM 0 HE ARG A 34 35.894 13.358 4.558 1.00 0.00 H new ATOM 0 HH11 ARG A 34 32.798 13.585 2.791 1.00 0.00 H new ATOM 0 HH12 ARG A 34 33.482 14.553 1.481 1.00 0.00 H new ATOM 0 HH21 ARG A 34 36.751 14.590 2.887 1.00 0.00 H new ATOM 0 HH22 ARG A 34 35.738 15.124 1.542 1.00 0.00 H new ATOM 573 N GLU A 35 34.846 7.676 7.429 1.00 0.00 N ATOM 574 CA GLU A 35 34.144 6.479 7.857 1.00 0.00 C ATOM 575 C GLU A 35 32.632 6.717 7.844 1.00 0.00 C ATOM 576 O GLU A 35 31.989 6.706 8.892 1.00 0.00 O ATOM 577 CB GLU A 35 34.616 6.033 9.243 1.00 0.00 C ATOM 578 CG GLU A 35 34.505 7.175 10.254 1.00 0.00 C ATOM 579 CD GLU A 35 34.846 6.693 11.666 1.00 0.00 C ATOM 580 OE1 GLU A 35 35.576 5.704 11.823 1.00 0.00 O ATOM 581 OE2 GLU A 35 34.322 7.386 12.620 1.00 0.00 O ATOM 0 H GLU A 35 35.616 7.510 6.782 1.00 0.00 H new ATOM 0 HA GLU A 35 34.372 5.677 7.155 1.00 0.00 H new ATOM 0 HB2 GLU A 35 34.018 5.186 9.579 1.00 0.00 H new ATOM 0 HB3 GLU A 35 35.650 5.692 9.187 1.00 0.00 H new ATOM 0 HG2 GLU A 35 35.178 7.984 9.970 1.00 0.00 H new ATOM 0 HG3 GLU A 35 33.494 7.582 10.239 1.00 0.00 H new ATOM 589 N THR A 36 32.109 6.926 6.644 1.00 0.00 N ATOM 590 CA THR A 36 30.686 7.166 6.480 1.00 0.00 C ATOM 591 C THR A 36 30.032 6.004 5.730 1.00 0.00 C ATOM 592 O THR A 36 28.828 6.021 5.480 1.00 0.00 O ATOM 593 CB THR A 36 30.511 8.516 5.781 1.00 0.00 C ATOM 594 OG1 THR A 36 29.312 9.045 6.341 1.00 0.00 O ATOM 595 CG2 THR A 36 30.193 8.367 4.292 1.00 0.00 C ATOM 0 H THR A 36 32.646 6.934 5.777 1.00 0.00 H new ATOM 0 HA THR A 36 30.180 7.215 7.444 1.00 0.00 H new ATOM 0 HB THR A 36 31.419 9.107 5.901 1.00 0.00 H new ATOM 0 HG1 THR A 36 29.124 9.921 5.944 1.00 0.00 H new ATOM 0 HG21 THR A 36 30.079 9.354 3.844 1.00 0.00 H new ATOM 0 HG22 THR A 36 31.006 7.836 3.798 1.00 0.00 H new ATOM 0 HG23 THR A 36 29.267 7.805 4.172 1.00 0.00 H new ATOM 603 N TRP A 37 30.855 5.022 5.392 1.00 0.00 N ATOM 604 CA TRP A 37 30.372 3.854 4.676 1.00 0.00 C ATOM 605 C TRP A 37 29.604 2.976 5.666 1.00 0.00 C ATOM 606 O TRP A 37 29.098 1.917 5.299 1.00 0.00 O ATOM 607 CB TRP A 37 31.523 3.116 3.990 1.00 0.00 C ATOM 608 CG TRP A 37 32.868 3.259 4.707 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.879 4.086 4.406 1.00 0.00 C ATOM 610 CD2 TRP A 37 33.309 2.517 5.863 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.935 3.931 5.280 1.00 0.00 N ATOM 612 CE2 TRP A 37 34.578 2.947 6.194 1.00 0.00 C ATOM 613 CE3 TRP A 37 32.658 1.516 6.604 1.00 0.00 C ATOM 614 CZ2 TRP A 37 35.304 2.431 7.274 1.00 0.00 C ATOM 615 CZ3 TRP A 37 33.397 1.010 7.680 1.00 0.00 C ATOM 616 CH2 TRP A 37 34.675 1.432 8.027 1.00 0.00 C ATOM 0 H TRP A 37 31.853 5.012 5.601 1.00 0.00 H new ATOM 0 HA TRP A 37 29.695 4.147 3.873 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.271 2.058 3.918 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.624 3.489 2.971 1.00 0.00 H new ATOM 0 HD1 TRP A 37 33.868 4.785 3.583 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.816 4.444 5.259 1.00 0.00 H new ATOM 0 HE3 TRP A 37 31.666 1.165 6.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 36.296 2.784 7.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 32.942 0.238 8.283 1.00 0.00 H new ATOM 0 HH2 TRP A 37 35.181 0.991 8.874 1.00 0.00 H new ATOM 627 N LEU A 38 29.541 3.450 6.902 1.00 0.00 N ATOM 628 CA LEU A 38 28.843 2.721 7.947 1.00 0.00 C ATOM 629 C LEU A 38 27.343 3.001 7.844 1.00 0.00 C ATOM 630 O LEU A 38 26.524 2.136 8.151 1.00 0.00 O ATOM 631 CB LEU A 38 29.438 3.050 9.318 1.00 0.00 C ATOM 632 CG LEU A 38 30.851 2.526 9.580 1.00 0.00 C ATOM 633 CD1 LEU A 38 30.941 1.026 9.293 1.00 0.00 C ATOM 634 CD2 LEU A 38 31.888 3.325 8.787 1.00 0.00 C ATOM 0 H LEU A 38 29.962 4.329 7.203 1.00 0.00 H new ATOM 0 HA LEU A 38 28.976 1.647 7.817 1.00 0.00 H new ATOM 0 HB2 LEU A 38 29.446 4.133 9.438 1.00 0.00 H new ATOM 0 HB3 LEU A 38 28.775 2.649 10.085 1.00 0.00 H new ATOM 0 HG LEU A 38 31.077 2.666 10.637 1.00 0.00 H new ATOM 0 HD11 LEU A 38 31.956 0.679 9.487 1.00 0.00 H new ATOM 0 HD12 LEU A 38 30.244 0.490 9.937 1.00 0.00 H new ATOM 0 HD13 LEU A 38 30.687 0.839 8.250 1.00 0.00 H new ATOM 0 HD21 LEU A 38 32.884 2.932 8.991 1.00 0.00 H new ATOM 0 HD22 LEU A 38 31.676 3.240 7.721 1.00 0.00 H new ATOM 0 HD23 LEU A 38 31.844 4.373 9.083 1.00 0.00 H new ATOM 646 N ILE A 39 27.028 4.213 7.412 1.00 0.00 N ATOM 647 CA ILE A 39 25.640 4.618 7.264 1.00 0.00 C ATOM 648 C ILE A 39 25.248 4.551 5.787 1.00 0.00 C ATOM 649 O ILE A 39 24.276 3.889 5.429 1.00 0.00 O ATOM 650 CB ILE A 39 25.413 5.992 7.899 1.00 0.00 C ATOM 651 CG1 ILE A 39 26.691 6.832 7.860 1.00 0.00 C ATOM 652 CG2 ILE A 39 24.860 5.854 9.319 1.00 0.00 C ATOM 653 CD1 ILE A 39 26.437 8.241 8.401 1.00 0.00 C ATOM 0 H ILE A 39 27.710 4.928 7.160 1.00 0.00 H new ATOM 0 HA ILE A 39 24.984 3.932 7.799 1.00 0.00 H new ATOM 0 HB ILE A 39 24.663 6.521 7.311 1.00 0.00 H new ATOM 0 HG12 ILE A 39 27.468 6.346 8.450 1.00 0.00 H new ATOM 0 HG13 ILE A 39 27.060 6.893 6.836 1.00 0.00 H new ATOM 0 HG21 ILE A 39 24.708 6.844 9.748 1.00 0.00 H new ATOM 0 HG22 ILE A 39 23.910 5.321 9.289 1.00 0.00 H new ATOM 0 HG23 ILE A 39 25.568 5.298 9.933 1.00 0.00 H new ATOM 0 HD11 ILE A 39 27.361 8.818 8.362 1.00 0.00 H new ATOM 0 HD12 ILE A 39 25.677 8.732 7.794 1.00 0.00 H new ATOM 0 HD13 ILE A 39 26.092 8.178 9.433 1.00 0.00 H new ATOM 665 N TYR A 40 26.025 5.246 4.969 1.00 0.00 N ATOM 666 CA TYR A 40 25.771 5.274 3.539 1.00 0.00 C ATOM 667 C TYR A 40 24.269 5.234 3.248 1.00 0.00 C ATOM 668 O TYR A 40 23.819 4.479 2.388 1.00 0.00 O ATOM 669 CB TYR A 40 26.421 4.011 2.970 1.00 0.00 C ATOM 670 CG TYR A 40 25.894 2.711 3.582 1.00 0.00 C ATOM 671 CD1 TYR A 40 26.375 2.277 4.800 1.00 0.00 C ATOM 672 CD2 TYR A 40 24.939 1.972 2.914 1.00 0.00 C ATOM 673 CE1 TYR A 40 25.879 1.053 5.375 1.00 0.00 C ATOM 674 CE2 TYR A 40 24.443 0.748 3.489 1.00 0.00 C ATOM 675 CZ TYR A 40 24.938 0.349 4.691 1.00 0.00 C ATOM 676 OH TYR A 40 24.470 -0.806 5.234 1.00 0.00 O ATOM 0 H TYR A 40 26.831 5.794 5.270 1.00 0.00 H new ATOM 0 HA TYR A 40 26.171 6.186 3.096 1.00 0.00 H new ATOM 0 HB2 TYR A 40 26.259 3.985 1.892 1.00 0.00 H new ATOM 0 HB3 TYR A 40 27.498 4.065 3.129 1.00 0.00 H new ATOM 0 HD1 TYR A 40 27.123 2.855 5.322 1.00 0.00 H new ATOM 0 HD2 TYR A 40 24.563 2.311 1.960 1.00 0.00 H new ATOM 0 HE1 TYR A 40 26.246 0.702 6.328 1.00 0.00 H new ATOM 0 HE2 TYR A 40 23.695 0.161 2.977 1.00 0.00 H new ATOM 0 HH TYR A 40 23.802 -1.201 4.636 1.00 0.00 H new