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= -0.891 K(o=-0.89,f=-1.7!) USER MOD Single : A 36 THR OG1 : rot 76:sc= -0.27 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 471 N ALA A 28 44.531 4.008 1.172 1.00 0.00 N ATOM 472 CA ALA A 28 43.730 2.809 1.359 1.00 0.00 C ATOM 473 C ALA A 28 42.275 3.207 1.610 1.00 0.00 C ATOM 474 O ALA A 28 41.388 2.355 1.625 1.00 0.00 O ATOM 475 CB ALA A 28 44.314 1.979 2.503 1.00 0.00 C ATOM 0 HA ALA A 28 43.751 2.189 0.463 1.00 0.00 H new ATOM 0 HB1 ALA A 28 43.714 1.080 2.644 1.00 0.00 H new ATOM 0 HB2 ALA A 28 45.339 1.697 2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 28 44.306 2.568 3.420 1.00 0.00 H new ATOM 481 N ALA A 29 42.074 4.503 1.801 1.00 0.00 N ATOM 482 CA ALA A 29 40.741 5.024 2.051 1.00 0.00 C ATOM 483 C ALA A 29 40.228 4.483 3.387 1.00 0.00 C ATOM 484 O ALA A 29 39.034 4.236 3.544 1.00 0.00 O ATOM 485 CB ALA A 29 39.822 4.659 0.883 1.00 0.00 C ATOM 0 H ALA A 29 42.812 5.207 1.788 1.00 0.00 H new ATOM 0 HA ALA A 29 40.762 6.111 2.122 1.00 0.00 H new ATOM 0 HB1 ALA A 29 38.822 5.050 1.071 1.00 0.00 H new ATOM 0 HB2 ALA A 29 40.214 5.092 -0.037 1.00 0.00 H new ATOM 0 HB3 ALA A 29 39.775 3.575 0.782 1.00 0.00 H new ATOM 491 N ALA A 30 41.158 4.314 4.316 1.00 0.00 N ATOM 492 CA ALA A 30 40.815 3.807 5.634 1.00 0.00 C ATOM 493 C ALA A 30 39.574 4.537 6.150 1.00 0.00 C ATOM 494 O ALA A 30 39.665 5.673 6.614 1.00 0.00 O ATOM 495 CB ALA A 30 42.015 3.964 6.570 1.00 0.00 C ATOM 0 H ALA A 30 42.148 4.519 4.182 1.00 0.00 H new ATOM 0 HA ALA A 30 40.576 2.745 5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 30 41.758 3.584 7.559 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.861 3.402 6.174 1.00 0.00 H new ATOM 0 HB3 ALA A 30 42.282 5.018 6.645 1.00 0.00 H new ATOM 501 N ASN A 31 38.442 3.855 6.053 1.00 0.00 N ATOM 502 CA ASN A 31 37.184 4.425 6.505 1.00 0.00 C ATOM 503 C ASN A 31 37.010 5.816 5.892 1.00 0.00 C ATOM 504 O ASN A 31 36.285 6.650 6.432 1.00 0.00 O ATOM 505 CB ASN A 31 37.161 4.573 8.027 1.00 0.00 C ATOM 506 CG ASN A 31 37.113 3.205 8.710 1.00 0.00 C ATOM 507 OD1 ASN A 31 36.130 2.823 9.324 1.00 0.00 O ATOM 508 ND2 ASN A 31 38.226 2.490 8.570 1.00 0.00 N ATOM 0 H ASN A 31 38.370 2.913 5.668 1.00 0.00 H new ATOM 0 HA ASN A 31 36.381 3.756 6.196 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.046 5.117 8.356 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.295 5.163 8.326 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.293 1.563 8.990 1.00 0.00 H new ATOM 0 HD22 ASN A 31 39.013 2.869 8.043 1.00 0.00 H new ATOM 515 N VAL A 32 37.688 6.024 4.772 1.00 0.00 N ATOM 516 CA VAL A 32 37.617 7.299 4.080 1.00 0.00 C ATOM 517 C VAL A 32 37.681 8.434 5.104 1.00 0.00 C ATOM 518 O VAL A 32 37.233 9.547 4.831 1.00 0.00 O ATOM 519 CB VAL A 32 36.362 7.352 3.206 1.00 0.00 C ATOM 520 CG1 VAL A 32 35.175 6.695 3.912 1.00 0.00 C ATOM 521 CG2 VAL A 32 36.034 8.791 2.805 1.00 0.00 C ATOM 0 H VAL A 32 38.289 5.330 4.327 1.00 0.00 H new ATOM 0 HA VAL A 32 38.468 7.417 3.409 1.00 0.00 H new ATOM 0 HB VAL A 32 36.564 6.788 2.295 1.00 0.00 H new ATOM 0 HG11 VAL A 32 34.296 6.746 3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 32 35.410 5.652 4.124 1.00 0.00 H new ATOM 0 HG13 VAL A 32 34.972 7.218 4.846 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.138 8.801 2.184 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.862 9.388 3.701 1.00 0.00 H new ATOM 0 HG23 VAL A 32 36.868 9.212 2.244 1.00 0.00 H new ATOM 531 N LEU A 33 38.240 8.114 6.261 1.00 0.00 N ATOM 532 CA LEU A 33 38.368 9.092 7.328 1.00 0.00 C ATOM 533 C LEU A 33 36.976 9.468 7.839 1.00 0.00 C ATOM 534 O LEU A 33 36.659 9.248 9.007 1.00 0.00 O ATOM 535 CB LEU A 33 39.195 10.291 6.858 1.00 0.00 C ATOM 536 CG LEU A 33 39.643 11.265 7.949 1.00 0.00 C ATOM 537 CD1 LEU A 33 41.045 11.805 7.661 1.00 0.00 C ATOM 538 CD2 LEU A 33 38.622 12.390 8.133 1.00 0.00 C ATOM 0 H LEU A 33 38.610 7.190 6.484 1.00 0.00 H new ATOM 0 HA LEU A 33 38.913 8.668 8.171 1.00 0.00 H new ATOM 0 HB2 LEU A 33 40.082 9.917 6.346 1.00 0.00 H new ATOM 0 HB3 LEU A 33 38.611 10.844 6.122 1.00 0.00 H new ATOM 0 HG LEU A 33 39.696 10.720 8.892 1.00 0.00 H new ATOM 0 HD11 LEU A 33 41.339 12.495 8.452 1.00 0.00 H new ATOM 0 HD12 LEU A 33 41.753 10.977 7.620 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.044 12.328 6.705 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.965 13.068 8.914 1.00 0.00 H new ATOM 0 HD22 LEU A 33 38.513 12.939 7.198 1.00 0.00 H new ATOM 0 HD23 LEU A 33 37.660 11.965 8.418 1.00 0.00 H new ATOM 550 N ARG A 34 36.181 10.028 6.939 1.00 0.00 N ATOM 551 CA ARG A 34 34.830 10.437 7.284 1.00 0.00 C ATOM 552 C ARG A 34 33.928 9.210 7.439 1.00 0.00 C ATOM 553 O ARG A 34 32.840 9.303 8.003 1.00 0.00 O ATOM 554 CB ARG A 34 34.244 11.360 6.215 1.00 0.00 C ATOM 555 CG ARG A 34 33.113 12.215 6.789 1.00 0.00 C ATOM 556 CD ARG A 34 33.532 13.684 6.889 1.00 0.00 C ATOM 557 NE ARG A 34 32.359 14.560 6.674 1.00 0.00 N ATOM 558 CZ ARG A 34 31.926 14.961 5.460 1.00 0.00 C ATOM 559 NH1 ARG A 34 32.567 14.566 4.339 1.00 0.00 N ATOM 560 NH2 ARG A 34 30.866 15.745 5.384 1.00 0.00 N ATOM 0 H ARG A 34 36.447 10.208 5.971 1.00 0.00 H new ATOM 0 HA ARG A 34 34.878 10.979 8.228 1.00 0.00 H new ATOM 0 HB2 ARG A 34 35.027 12.006 5.818 1.00 0.00 H new ATOM 0 HB3 ARG A 34 33.868 10.765 5.382 1.00 0.00 H new ATOM 0 HG2 ARG A 34 32.229 12.127 6.157 1.00 0.00 H new ATOM 0 HG3 ARG A 34 32.837 11.844 7.776 1.00 0.00 H new ATOM 0 HD2 ARG A 34 33.968 13.880 7.868 1.00 0.00 H new ATOM 0 HD3 ARG A 34 34.301 13.903 6.148 1.00 0.00 H new ATOM 0 HE ARG A 34 31.845 14.881 7.495 1.00 0.00 H new ATOM 0 HH11 ARG A 34 33.385 13.960 4.406 1.00 0.00 H new ATOM 0 HH12 ARG A 34 32.233 14.873 3.425 1.00 0.00 H new ATOM 0 HH21 ARG A 34 30.387 16.039 6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 34 30.526 16.057 4.474 1.00 0.00 H new ATOM 573 N GLU A 35 34.415 8.089 6.928 1.00 0.00 N ATOM 574 CA GLU A 35 33.667 6.846 7.002 1.00 0.00 C ATOM 575 C GLU A 35 32.262 7.037 6.427 1.00 0.00 C ATOM 576 O GLU A 35 31.272 6.937 7.151 1.00 0.00 O ATOM 577 CB GLU A 35 33.605 6.328 8.441 1.00 0.00 C ATOM 578 CG GLU A 35 34.603 7.069 9.333 1.00 0.00 C ATOM 579 CD GLU A 35 33.924 8.217 10.082 1.00 0.00 C ATOM 580 OE1 GLU A 35 32.894 8.004 10.740 1.00 0.00 O ATOM 581 OE2 GLU A 35 34.503 9.363 9.963 1.00 0.00 O ATOM 0 H GLU A 35 35.319 8.016 6.461 1.00 0.00 H new ATOM 0 HA GLU A 35 34.185 6.097 6.403 1.00 0.00 H new ATOM 0 HB2 GLU A 35 32.596 6.455 8.834 1.00 0.00 H new ATOM 0 HB3 GLU A 35 33.821 5.260 8.457 1.00 0.00 H new ATOM 0 HG2 GLU A 35 35.043 6.374 10.048 1.00 0.00 H new ATOM 0 HG3 GLU A 35 35.419 7.459 8.725 1.00 0.00 H new ATOM 589 N THR A 36 32.220 7.308 5.131 1.00 0.00 N ATOM 590 CA THR A 36 30.952 7.513 4.450 1.00 0.00 C ATOM 591 C THR A 36 30.288 6.170 4.142 1.00 0.00 C ATOM 592 O THR A 36 29.075 6.102 3.953 1.00 0.00 O ATOM 593 CB THR A 36 31.217 8.361 3.204 1.00 0.00 C ATOM 594 OG1 THR A 36 32.450 7.857 2.697 1.00 0.00 O ATOM 595 CG2 THR A 36 31.522 9.821 3.543 1.00 0.00 C ATOM 0 H THR A 36 33.043 7.390 4.534 1.00 0.00 H new ATOM 0 HA THR A 36 30.245 8.050 5.082 1.00 0.00 H new ATOM 0 HB THR A 36 30.351 8.316 2.543 1.00 0.00 H new ATOM 0 HG1 THR A 36 32.293 7.001 2.247 1.00 0.00 H new ATOM 0 HG21 THR A 36 31.702 10.378 2.624 1.00 0.00 H new ATOM 0 HG22 THR A 36 30.674 10.257 4.071 1.00 0.00 H new ATOM 0 HG23 THR A 36 32.408 9.870 4.176 1.00 0.00 H new ATOM 603 N TRP A 37 31.114 5.134 4.101 1.00 0.00 N ATOM 604 CA TRP A 37 30.622 3.796 3.819 1.00 0.00 C ATOM 605 C TRP A 37 30.323 3.111 5.154 1.00 0.00 C ATOM 606 O TRP A 37 29.806 1.995 5.180 1.00 0.00 O ATOM 607 CB TRP A 37 31.616 3.017 2.956 1.00 0.00 C ATOM 608 CG TRP A 37 32.780 3.861 2.432 1.00 0.00 C ATOM 609 CD1 TRP A 37 34.051 3.867 2.856 1.00 0.00 C ATOM 610 CD2 TRP A 37 32.727 4.827 1.361 1.00 0.00 C ATOM 611 NE1 TRP A 37 34.819 4.763 2.140 1.00 0.00 N ATOM 612 CE2 TRP A 37 33.988 5.366 1.202 1.00 0.00 C ATOM 613 CE3 TRP A 37 31.650 5.233 0.554 1.00 0.00 C ATOM 614 CZ2 TRP A 37 34.290 6.340 0.243 1.00 0.00 C ATOM 615 CZ3 TRP A 37 31.968 6.207 -0.400 1.00 0.00 C ATOM 616 CH2 TRP A 37 33.232 6.759 -0.572 1.00 0.00 C ATOM 0 H TRP A 37 32.120 5.194 4.258 1.00 0.00 H new ATOM 0 HA TRP A 37 29.702 3.838 3.236 1.00 0.00 H new ATOM 0 HB2 TRP A 37 32.016 2.188 3.539 1.00 0.00 H new ATOM 0 HB3 TRP A 37 31.084 2.584 2.109 1.00 0.00 H new ATOM 0 HD1 TRP A 37 34.427 3.248 3.657 1.00 0.00 H new ATOM 0 HE1 TRP A 37 35.813 4.949 2.274 1.00 0.00 H new ATOM 0 HE3 TRP A 37 30.656 4.826 0.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 35.285 6.746 0.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 31.176 6.554 -1.047 1.00 0.00 H new ATOM 0 HH2 TRP A 37 33.397 7.509 -1.332 1.00 0.00 H new ATOM 627 N LEU A 38 30.660 3.808 6.229 1.00 0.00 N ATOM 628 CA LEU A 38 30.434 3.281 7.564 1.00 0.00 C ATOM 629 C LEU A 38 29.083 3.778 8.082 1.00 0.00 C ATOM 630 O LEU A 38 28.476 3.148 8.946 1.00 0.00 O ATOM 631 CB LEU A 38 31.609 3.624 8.481 1.00 0.00 C ATOM 632 CG LEU A 38 32.965 3.036 8.083 1.00 0.00 C ATOM 633 CD1 LEU A 38 32.909 1.508 8.041 1.00 0.00 C ATOM 634 CD2 LEU A 38 33.452 3.628 6.759 1.00 0.00 C ATOM 0 H LEU A 38 31.088 4.733 6.203 1.00 0.00 H new ATOM 0 HA LEU A 38 30.385 2.192 7.541 1.00 0.00 H new ATOM 0 HB2 LEU A 38 31.705 4.709 8.525 1.00 0.00 H new ATOM 0 HB3 LEU A 38 31.369 3.284 9.488 1.00 0.00 H new ATOM 0 HG LEU A 38 33.693 3.311 8.846 1.00 0.00 H new ATOM 0 HD11 LEU A 38 33.885 1.116 7.756 1.00 0.00 H new ATOM 0 HD12 LEU A 38 32.638 1.127 9.026 1.00 0.00 H new ATOM 0 HD13 LEU A 38 32.163 1.191 7.312 1.00 0.00 H new ATOM 0 HD21 LEU A 38 34.417 3.193 6.499 1.00 0.00 H new ATOM 0 HD22 LEU A 38 32.730 3.405 5.973 1.00 0.00 H new ATOM 0 HD23 LEU A 38 33.556 4.708 6.860 1.00 0.00 H new ATOM 646 N ILE A 39 28.653 4.905 7.533 1.00 0.00 N ATOM 647 CA ILE A 39 27.386 5.494 7.929 1.00 0.00 C ATOM 648 C ILE A 39 26.261 4.885 7.090 1.00 0.00 C ATOM 649 O ILE A 39 25.179 4.605 7.606 1.00 0.00 O ATOM 650 CB ILE A 39 27.456 7.020 7.847 1.00 0.00 C ATOM 651 CG1 ILE A 39 28.112 7.470 6.540 1.00 0.00 C ATOM 652 CG2 ILE A 39 28.162 7.603 9.073 1.00 0.00 C ATOM 653 CD1 ILE A 39 27.791 8.936 6.242 1.00 0.00 C ATOM 0 H ILE A 39 29.160 5.425 6.817 1.00 0.00 H new ATOM 0 HA ILE A 39 27.168 5.263 8.972 1.00 0.00 H new ATOM 0 HB ILE A 39 26.438 7.409 7.846 1.00 0.00 H new ATOM 0 HG12 ILE A 39 29.192 7.337 6.606 1.00 0.00 H new ATOM 0 HG13 ILE A 39 27.763 6.843 5.719 1.00 0.00 H new ATOM 0 HG21 ILE A 39 28.198 8.689 8.990 1.00 0.00 H new ATOM 0 HG22 ILE A 39 27.614 7.326 9.974 1.00 0.00 H new ATOM 0 HG23 ILE A 39 29.177 7.209 9.130 1.00 0.00 H new ATOM 0 HD11 ILE A 39 28.269 9.231 5.308 1.00 0.00 H new ATOM 0 HD12 ILE A 39 26.712 9.061 6.152 1.00 0.00 H new ATOM 0 HD13 ILE A 39 28.163 9.562 7.053 1.00 0.00 H new ATOM 665 N TYR A 40 26.554 4.697 5.812 1.00 0.00 N ATOM 666 CA TYR A 40 25.580 4.125 4.897 1.00 0.00 C ATOM 667 C TYR A 40 24.216 4.800 5.057 1.00 0.00 C ATOM 668 O TYR A 40 23.362 4.313 5.796 1.00 0.00 O ATOM 669 CB TYR A 40 25.454 2.650 5.282 1.00 0.00 C ATOM 670 CG TYR A 40 26.206 1.697 4.350 1.00 0.00 C ATOM 671 CD1 TYR A 40 26.200 1.917 2.988 1.00 0.00 C ATOM 672 CD2 TYR A 40 26.890 0.618 4.872 1.00 0.00 C ATOM 673 CE1 TYR A 40 26.908 1.020 2.111 1.00 0.00 C ATOM 674 CE2 TYR A 40 27.598 -0.278 3.995 1.00 0.00 C ATOM 675 CZ TYR A 40 27.572 -0.033 2.658 1.00 0.00 C ATOM 676 OH TYR A 40 28.240 -0.880 1.830 1.00 0.00 O ATOM 0 H TYR A 40 27.452 4.930 5.388 1.00 0.00 H new ATOM 0 HA TYR A 40 25.898 4.261 3.863 1.00 0.00 H new ATOM 0 HB2 TYR A 40 25.826 2.517 6.298 1.00 0.00 H new ATOM 0 HB3 TYR A 40 24.399 2.376 5.291 1.00 0.00 H new ATOM 0 HD1 TYR A 40 25.665 2.761 2.580 1.00 0.00 H new ATOM 0 HD2 TYR A 40 26.894 0.446 5.938 1.00 0.00 H new ATOM 0 HE1 TYR A 40 26.911 1.180 1.043 1.00 0.00 H new ATOM 0 HE2 TYR A 40 28.138 -1.126 4.390 1.00 0.00 H new ATOM 0 HH TYR A 40 28.668 -1.585 2.359 1.00 0.00 H new