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= -1.83 X(o=-1.8,f=-1.4) 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 44.143 2.241 0.341 1.00 0.00 N ATOM 472 CA ALA A 28 42.946 1.999 -0.446 1.00 0.00 C ATOM 473 C ALA A 28 41.816 2.897 0.062 1.00 0.00 C ATOM 474 O ALA A 28 41.259 3.689 -0.697 1.00 0.00 O ATOM 475 CB ALA A 28 42.584 0.514 -0.381 1.00 0.00 C ATOM 0 HA ALA A 28 43.119 2.247 -1.493 1.00 0.00 H new ATOM 0 HB1 ALA A 28 41.686 0.332 -0.971 1.00 0.00 H new ATOM 0 HB2 ALA A 28 43.407 -0.079 -0.780 1.00 0.00 H new ATOM 0 HB3 ALA A 28 42.401 0.229 0.655 1.00 0.00 H new ATOM 481 N ALA A 29 41.512 2.744 1.342 1.00 0.00 N ATOM 482 CA ALA A 29 40.459 3.531 1.961 1.00 0.00 C ATOM 483 C ALA A 29 40.393 3.203 3.454 1.00 0.00 C ATOM 484 O ALA A 29 39.483 2.506 3.900 1.00 0.00 O ATOM 485 CB ALA A 29 39.134 3.263 1.246 1.00 0.00 C ATOM 0 H ALA A 29 41.977 2.086 1.968 1.00 0.00 H new ATOM 0 HA ALA A 29 40.670 4.596 1.867 1.00 0.00 H new ATOM 0 HB1 ALA A 29 38.344 3.853 1.710 1.00 0.00 H new ATOM 0 HB2 ALA A 29 39.225 3.540 0.196 1.00 0.00 H new ATOM 0 HB3 ALA A 29 38.888 2.204 1.322 1.00 0.00 H new ATOM 491 N ALA A 30 41.369 3.721 4.185 1.00 0.00 N ATOM 492 CA ALA A 30 41.433 3.492 5.618 1.00 0.00 C ATOM 493 C ALA A 30 40.022 3.563 6.205 1.00 0.00 C ATOM 494 O ALA A 30 39.571 2.624 6.860 1.00 0.00 O ATOM 495 CB ALA A 30 42.381 4.510 6.256 1.00 0.00 C ATOM 0 H ALA A 30 42.122 4.299 3.811 1.00 0.00 H new ATOM 0 HA ALA A 30 41.829 2.499 5.830 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.429 4.338 7.331 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.376 4.399 5.826 1.00 0.00 H new ATOM 0 HB3 ALA A 30 42.014 5.518 6.066 1.00 0.00 H new ATOM 501 N ASN A 31 39.364 4.684 5.949 1.00 0.00 N ATOM 502 CA ASN A 31 38.014 4.889 6.444 1.00 0.00 C ATOM 503 C ASN A 31 37.438 6.165 5.827 1.00 0.00 C ATOM 504 O ASN A 31 36.667 6.877 6.470 1.00 0.00 O ATOM 505 CB ASN A 31 38.003 5.053 7.965 1.00 0.00 C ATOM 506 CG ASN A 31 37.799 3.705 8.660 1.00 0.00 C ATOM 507 OD1 ASN A 31 36.754 3.083 8.570 1.00 0.00 O ATOM 508 ND2 ASN A 31 38.854 3.291 9.356 1.00 0.00 N ATOM 0 H ASN A 31 39.741 5.460 5.405 1.00 0.00 H new ATOM 0 HA ASN A 31 37.419 4.017 6.171 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.943 5.497 8.293 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.208 5.740 8.255 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.818 2.403 9.856 1.00 0.00 H new ATOM 0 HD22 ASN A 31 39.699 3.862 9.389 1.00 0.00 H new ATOM 515 N VAL A 32 37.833 6.416 4.588 1.00 0.00 N ATOM 516 CA VAL A 32 37.366 7.594 3.877 1.00 0.00 C ATOM 517 C VAL A 32 37.368 8.793 4.828 1.00 0.00 C ATOM 518 O VAL A 32 36.587 9.727 4.657 1.00 0.00 O ATOM 519 CB VAL A 32 35.992 7.323 3.261 1.00 0.00 C ATOM 520 CG1 VAL A 32 35.135 6.461 4.190 1.00 0.00 C ATOM 521 CG2 VAL A 32 35.278 8.631 2.914 1.00 0.00 C ATOM 0 H VAL A 32 38.472 5.823 4.058 1.00 0.00 H new ATOM 0 HA VAL A 32 38.037 7.832 3.051 1.00 0.00 H new ATOM 0 HB VAL A 32 36.144 6.769 2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 32 34.164 6.283 3.728 1.00 0.00 H new ATOM 0 HG12 VAL A 32 35.634 5.508 4.365 1.00 0.00 H new ATOM 0 HG13 VAL A 32 34.996 6.977 5.140 1.00 0.00 H new ATOM 0 HG21 VAL A 32 34.304 8.409 2.478 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.144 9.224 3.819 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.877 9.193 2.198 1.00 0.00 H new ATOM 531 N LEU A 33 38.256 8.727 5.809 1.00 0.00 N ATOM 532 CA LEU A 33 38.371 9.795 6.787 1.00 0.00 C ATOM 533 C LEU A 33 36.984 10.381 7.062 1.00 0.00 C ATOM 534 O LEU A 33 36.725 11.544 6.756 1.00 0.00 O ATOM 535 CB LEU A 33 39.397 10.834 6.329 1.00 0.00 C ATOM 536 CG LEU A 33 40.171 11.547 7.439 1.00 0.00 C ATOM 537 CD1 LEU A 33 41.628 11.777 7.031 1.00 0.00 C ATOM 538 CD2 LEU A 33 39.477 12.849 7.843 1.00 0.00 C ATOM 0 H LEU A 33 38.903 7.950 5.947 1.00 0.00 H new ATOM 0 HA LEU A 33 38.747 9.405 7.733 1.00 0.00 H new ATOM 0 HB2 LEU A 33 40.114 10.342 5.672 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.881 11.586 5.732 1.00 0.00 H new ATOM 0 HG LEU A 33 40.180 10.901 8.317 1.00 0.00 H new ATOM 0 HD11 LEU A 33 42.156 12.285 7.838 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.106 10.818 6.833 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.661 12.392 6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 33 40.048 13.336 8.634 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.415 13.511 6.980 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.472 12.629 8.204 1.00 0.00 H new ATOM 550 N ARG A 34 36.128 9.547 7.635 1.00 0.00 N ATOM 551 CA ARG A 34 34.774 9.968 7.954 1.00 0.00 C ATOM 552 C ARG A 34 33.850 8.752 8.052 1.00 0.00 C ATOM 553 O ARG A 34 32.819 8.804 8.721 1.00 0.00 O ATOM 554 CB ARG A 34 34.231 10.928 6.894 1.00 0.00 C ATOM 555 CG ARG A 34 32.702 10.953 6.909 1.00 0.00 C ATOM 556 CD ARG A 34 32.170 12.281 6.368 1.00 0.00 C ATOM 557 NE ARG A 34 30.756 12.461 6.766 1.00 0.00 N ATOM 558 CZ ARG A 34 29.871 13.227 6.094 1.00 0.00 C ATOM 559 NH1 ARG A 34 30.248 13.893 4.982 1.00 0.00 N ATOM 560 NH2 ARG A 34 28.632 13.316 6.540 1.00 0.00 N ATOM 0 H ARG A 34 36.346 8.583 7.886 1.00 0.00 H new ATOM 0 HA ARG A 34 34.805 10.484 8.913 1.00 0.00 H new ATOM 0 HB2 ARG A 34 34.616 11.931 7.075 1.00 0.00 H new ATOM 0 HB3 ARG A 34 34.584 10.624 5.908 1.00 0.00 H new ATOM 0 HG2 ARG A 34 32.315 10.130 6.308 1.00 0.00 H new ATOM 0 HG3 ARG A 34 32.342 10.801 7.927 1.00 0.00 H new ATOM 0 HD2 ARG A 34 32.772 13.106 6.750 1.00 0.00 H new ATOM 0 HD3 ARG A 34 32.256 12.301 5.282 1.00 0.00 H new ATOM 0 HE ARG A 34 30.429 11.975 7.601 1.00 0.00 H new ATOM 0 HH11 ARG A 34 31.208 13.819 4.644 1.00 0.00 H new ATOM 0 HH12 ARG A 34 29.573 14.470 4.480 1.00 0.00 H new ATOM 0 HH21 ARG A 34 28.355 12.810 7.381 1.00 0.00 H new ATOM 0 HH22 ARG A 34 27.951 13.891 6.043 1.00 0.00 H new ATOM 573 N GLU A 35 34.254 7.686 7.376 1.00 0.00 N ATOM 574 CA GLU A 35 33.475 6.460 7.379 1.00 0.00 C ATOM 575 C GLU A 35 32.094 6.706 6.768 1.00 0.00 C ATOM 576 O GLU A 35 31.086 6.678 7.473 1.00 0.00 O ATOM 577 CB GLU A 35 33.355 5.889 8.794 1.00 0.00 C ATOM 578 CG GLU A 35 34.633 6.141 9.597 1.00 0.00 C ATOM 579 CD GLU A 35 34.438 5.771 11.068 1.00 0.00 C ATOM 580 OE1 GLU A 35 33.359 5.292 11.449 1.00 0.00 O ATOM 581 OE2 GLU A 35 35.456 5.997 11.827 1.00 0.00 O ATOM 0 H GLU A 35 35.110 7.646 6.823 1.00 0.00 H new ATOM 0 HA GLU A 35 33.995 5.722 6.768 1.00 0.00 H new ATOM 0 HB2 GLU A 35 32.506 6.345 9.303 1.00 0.00 H new ATOM 0 HB3 GLU A 35 33.159 4.818 8.742 1.00 0.00 H new ATOM 0 HG2 GLU A 35 35.452 5.557 9.177 1.00 0.00 H new ATOM 0 HG3 GLU A 35 34.916 7.191 9.517 1.00 0.00 H new ATOM 589 N THR A 36 32.092 6.943 5.465 1.00 0.00 N ATOM 590 CA THR A 36 30.852 7.195 4.751 1.00 0.00 C ATOM 591 C THR A 36 30.177 5.875 4.372 1.00 0.00 C ATOM 592 O THR A 36 28.965 5.828 4.174 1.00 0.00 O ATOM 593 CB THR A 36 31.171 8.082 3.547 1.00 0.00 C ATOM 594 OG1 THR A 36 29.933 8.724 3.251 1.00 0.00 O ATOM 595 CG2 THR A 36 31.480 7.271 2.287 1.00 0.00 C ATOM 0 H THR A 36 32.930 6.966 4.884 1.00 0.00 H new ATOM 0 HA THR A 36 30.134 7.722 5.379 1.00 0.00 H new ATOM 0 HB THR A 36 32.021 8.723 3.784 1.00 0.00 H new ATOM 0 HG1 THR A 36 30.049 9.321 2.482 1.00 0.00 H new ATOM 0 HG21 THR A 36 31.699 7.949 1.462 1.00 0.00 H new ATOM 0 HG22 THR A 36 32.343 6.630 2.469 1.00 0.00 H new ATOM 0 HG23 THR A 36 30.618 6.655 2.030 1.00 0.00 H new ATOM 603 N TRP A 37 30.993 4.835 4.283 1.00 0.00 N ATOM 604 CA TRP A 37 30.491 3.517 3.931 1.00 0.00 C ATOM 605 C TRP A 37 30.063 2.814 5.221 1.00 0.00 C ATOM 606 O TRP A 37 29.480 1.732 5.178 1.00 0.00 O ATOM 607 CB TRP A 37 31.533 2.727 3.137 1.00 0.00 C ATOM 608 CG TRP A 37 32.728 3.563 2.675 1.00 0.00 C ATOM 609 CD1 TRP A 37 33.976 3.560 3.164 1.00 0.00 C ATOM 610 CD2 TRP A 37 32.738 4.531 1.604 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.786 4.451 2.490 1.00 0.00 N ATOM 612 CE2 TRP A 37 34.009 5.060 1.511 1.00 0.00 C ATOM 613 CE3 TRP A 37 31.707 4.945 0.742 1.00 0.00 C ATOM 614 CZ2 TRP A 37 34.367 6.033 0.570 1.00 0.00 C ATOM 615 CZ3 TRP A 37 32.081 5.918 -0.192 1.00 0.00 C ATOM 616 CH2 TRP A 37 33.356 6.461 -0.298 1.00 0.00 C ATOM 0 H TRP A 37 31.999 4.878 4.449 1.00 0.00 H new ATOM 0 HA TRP A 37 29.625 3.597 3.274 1.00 0.00 H new ATOM 0 HB2 TRP A 37 31.895 1.903 3.752 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.052 2.286 2.264 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.306 2.938 3.983 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.773 4.630 2.676 1.00 0.00 H new ATOM 0 HE3 TRP A 37 30.706 4.544 0.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 35.369 6.432 0.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 31.326 6.272 -0.878 1.00 0.00 H new ATOM 0 HH2 TRP A 37 33.566 7.210 -1.047 1.00 0.00 H new ATOM 627 N LEU A 38 30.370 3.458 6.338 1.00 0.00 N ATOM 628 CA LEU A 38 30.024 2.908 7.637 1.00 0.00 C ATOM 629 C LEU A 38 28.674 3.473 8.083 1.00 0.00 C ATOM 630 O LEU A 38 27.973 2.857 8.883 1.00 0.00 O ATOM 631 CB LEU A 38 31.154 3.152 8.640 1.00 0.00 C ATOM 632 CG LEU A 38 32.523 2.585 8.258 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.480 1.058 8.174 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.036 3.217 6.963 1.00 0.00 C ATOM 0 H LEU A 38 30.854 4.355 6.370 1.00 0.00 H new ATOM 0 HA LEU A 38 29.912 1.826 7.574 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.256 4.227 8.788 1.00 0.00 H new ATOM 0 HB3 LEU A 38 30.861 2.725 9.599 1.00 0.00 H new ATOM 0 HG LEU A 38 33.232 2.844 9.045 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.465 0.681 7.901 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.190 0.648 9.142 1.00 0.00 H new ATOM 0 HD13 LEU A 38 31.754 0.755 7.420 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.010 2.797 6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.335 3.011 6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.129 4.295 7.096 1.00 0.00 H new ATOM 646 N ILE A 39 28.350 4.640 7.544 1.00 0.00 N ATOM 647 CA ILE A 39 27.097 5.295 7.876 1.00 0.00 C ATOM 648 C ILE A 39 26.089 5.059 6.750 1.00 0.00 C ATOM 649 O ILE A 39 24.939 4.705 7.004 1.00 0.00 O ATOM 650 CB ILE A 39 27.332 6.774 8.192 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.048 7.474 7.035 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.082 6.939 9.515 1.00 0.00 C ATOM 653 CD1 ILE A 39 28.210 8.969 7.316 1.00 0.00 C ATOM 0 H ILE A 39 28.934 5.148 6.880 1.00 0.00 H new ATOM 0 HA ILE A 39 26.670 4.864 8.782 1.00 0.00 H new ATOM 0 HB ILE A 39 26.362 7.257 8.310 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.027 7.021 6.881 1.00 0.00 H new ATOM 0 HG13 ILE A 39 27.483 7.332 6.114 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.236 7.999 9.716 1.00 0.00 H new ATOM 0 HG22 ILE A 39 27.497 6.498 10.322 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.048 6.438 9.451 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.722 9.443 6.479 1.00 0.00 H new ATOM 0 HD12 ILE A 39 27.228 9.423 7.445 1.00 0.00 H new ATOM 0 HD13 ILE A 39 28.796 9.107 8.225 1.00 0.00 H new ATOM 665 N TYR A 40 26.557 5.266 5.527 1.00 0.00 N ATOM 666 CA TYR A 40 25.712 5.080 4.361 1.00 0.00 C ATOM 667 C TYR A 40 24.446 5.935 4.459 1.00 0.00 C ATOM 668 O TYR A 40 24.238 6.630 5.452 1.00 0.00 O ATOM 669 CB TYR A 40 25.316 3.602 4.358 1.00 0.00 C ATOM 670 CG TYR A 40 26.102 2.749 3.360 1.00 0.00 C ATOM 671 CD1 TYR A 40 26.373 3.237 2.098 1.00 0.00 C ATOM 672 CD2 TYR A 40 26.540 1.492 3.723 1.00 0.00 C ATOM 673 CE1 TYR A 40 27.113 2.435 1.159 1.00 0.00 C ATOM 674 CE2 TYR A 40 27.280 0.689 2.784 1.00 0.00 C ATOM 675 CZ TYR A 40 27.530 1.200 1.549 1.00 0.00 C ATOM 676 OH TYR A 40 28.229 0.442 0.662 1.00 0.00 O ATOM 0 H TYR A 40 27.511 5.561 5.319 1.00 0.00 H new ATOM 0 HA TYR A 40 26.240 5.373 3.454 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.459 3.196 5.359 1.00 0.00 H new ATOM 0 HB3 TYR A 40 24.253 3.522 4.131 1.00 0.00 H new ATOM 0 HD1 TYR A 40 26.030 4.221 1.815 1.00 0.00 H new ATOM 0 HD2 TYR A 40 26.328 1.110 4.711 1.00 0.00 H new ATOM 0 HE1 TYR A 40 27.332 2.805 0.168 1.00 0.00 H new ATOM 0 HE2 TYR A 40 27.628 -0.297 3.055 1.00 0.00 H new ATOM 0 HH TYR A 40 28.463 -0.415 1.077 1.00 0.00 H new