==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-JUN-12 4AZH . COMPND 2 MOLECULE: BETA-N-ACETYLHEXOSAMINIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR B.PLUVINAGE,K.A.STUBBS,D.J.VOCADLO,A.B.BORASTON . 1665 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 67052.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1199 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 200 12.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 10 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 139 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 169 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 553 33.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 6 9 1 4 5 1 2 9 4 5 2 4 4 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 11 13 3 4 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 8 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 15 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 623 A G 0 0 85 0, 0.0 2,-0.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -47.7 -20.3 -51.0 -62.3 2 624 A S > - 0 0 55 1,-0.1 4,-2.2 0, 0.0 5,-0.2 -0.497 360.0-113.5 -88.6 159.6 -16.9 -52.0 -60.8 3 625 A H H > S+ 0 0 84 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.932 119.6 49.3 -48.3 -49.5 -15.7 -51.5 -57.3 4 626 A M H > S+ 0 0 16 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.897 108.3 51.0 -60.7 -47.4 -13.1 -49.0 -58.6 5 627 A E H > S+ 0 0 117 1,-0.2 4,-1.1 2,-0.2 3,-0.3 0.924 109.5 50.5 -61.5 -46.7 -15.6 -47.0 -60.7 6 628 A K H >< S+ 0 0 33 -4,-2.2 3,-0.6 1,-0.2 -1,-0.2 0.910 111.8 46.4 -58.0 -46.8 -18.0 -46.5 -57.9 7 629 A L H 3< S+ 0 0 21 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.720 107.6 59.3 -69.7 -21.6 -15.3 -45.3 -55.4 8 630 A A H 3< S+ 0 0 47 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.748 86.2 96.9 -79.8 -21.8 -13.9 -43.0 -58.1 9 631 A K S << S- 0 0 43 -4,-1.1 2,-0.3 -3,-0.6 314,-0.3 -0.254 85.4-104.8 -62.4 152.1 -17.3 -41.1 -58.4 10 632 A N E -a 323 0A 23 312,-3.0 314,-2.2 30,-0.1 2,-0.5 -0.654 28.4-166.8 -78.2 137.3 -17.6 -37.9 -56.5 11 633 A K E -a 324 0A 3 -2,-0.3 29,-2.8 312,-0.2 30,-1.7 -0.985 22.2-174.2-120.9 115.6 -19.7 -38.0 -53.3 12 634 A V E -ab 325 41A 0 312,-2.5 314,-2.9 -2,-0.5 2,-0.5 -0.912 27.6-159.5-126.0 137.3 -20.4 -34.4 -52.4 13 635 A I E -ab 326 42A 0 28,-1.6 30,-2.9 -2,-0.4 2,-0.5 -0.958 22.0-151.6-106.5 126.4 -22.0 -32.4 -49.5 14 636 A S E -ab 327 43A 0 312,-3.3 314,-2.4 -2,-0.5 2,-0.5 -0.874 8.6-166.0-102.5 133.9 -23.0 -28.9 -50.5 15 637 A I E -ab 328 44A 0 28,-3.5 30,-1.9 -2,-0.5 2,-1.7 -0.967 17.8-142.3-122.1 123.1 -23.1 -26.0 -47.9 16 638 A D E > + b 0 45A 2 312,-1.5 4,-0.8 -2,-0.5 30,-0.1 -0.596 38.2 154.7 -80.8 84.7 -24.8 -22.7 -48.6 17 639 A A T 4 + 0 0 4 -2,-1.7 5,-0.2 28,-1.1 -1,-0.2 0.021 61.3 74.3 -99.2 23.7 -22.3 -20.5 -46.8 18 640 A G T 4 S+ 0 0 0 29,-0.1 32,-0.2 33,-0.1 30,-0.2 0.795 101.6 33.4 -98.2 -50.3 -23.4 -17.7 -49.1 19 641 A R T 4 S+ 0 0 18 30,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.894 130.4 32.7 -71.1 -34.4 -26.7 -16.8 -47.6 20 642 A K S < S- 0 0 9 -4,-0.8 2,-0.3 30,-0.1 -1,-0.1 -0.898 84.0-114.1-130.8 145.3 -25.6 -17.7 -44.1 21 643 A Y - 0 0 19 -2,-0.3 2,-0.4 68,-0.2 -3,-0.1 -0.573 26.6-174.1 -83.4 139.0 -22.3 -17.5 -42.2 22 644 A F - 0 0 5 -2,-0.3 2,-0.1 -5,-0.2 -5,-0.0 -0.997 23.5-123.8-127.7 137.8 -20.4 -20.6 -41.0 23 645 A T > - 0 0 36 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.369 26.8-110.0 -74.4 157.4 -17.3 -20.5 -38.8 24 646 A L H > S+ 0 0 23 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.920 121.3 52.0 -46.0 -48.8 -14.0 -22.1 -40.0 25 647 A N H > S+ 0 0 111 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.876 106.4 51.0 -60.3 -44.1 -14.6 -24.7 -37.2 26 648 A Q H > S+ 0 0 52 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.902 112.7 47.9 -59.7 -40.0 -18.2 -25.5 -38.3 27 649 A L H X S+ 0 0 3 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.908 110.2 51.6 -69.5 -37.9 -16.8 -26.0 -41.8 28 650 A K H X S+ 0 0 33 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.852 108.5 51.2 -63.7 -37.3 -14.0 -28.2 -40.4 29 651 A R H X S+ 0 0 122 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.896 108.7 52.2 -67.5 -37.8 -16.5 -30.3 -38.5 30 652 A I H X S+ 0 0 0 -4,-2.0 4,-3.2 2,-0.2 -2,-0.2 0.954 111.2 46.2 -59.7 -46.8 -18.4 -30.7 -41.8 31 653 A V H X S+ 0 0 2 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.879 110.9 53.7 -63.5 -36.5 -15.2 -31.9 -43.6 32 654 A D H X S+ 0 0 46 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.963 112.6 42.3 -54.0 -59.3 -14.5 -34.2 -40.7 33 655 A K H X S+ 0 0 39 -4,-2.6 4,-1.8 1,-0.3 -2,-0.2 0.885 112.1 55.6 -62.1 -41.0 -17.9 -35.8 -40.9 34 656 A A H X>S+ 0 0 0 -4,-3.2 5,-2.2 -5,-0.2 4,-0.5 0.907 110.1 46.0 -54.3 -42.6 -17.6 -35.8 -44.7 35 657 A S H ><5S+ 0 0 10 -4,-2.4 3,-0.8 1,-0.2 326,-0.4 0.923 111.1 51.8 -68.1 -42.1 -14.3 -37.8 -44.4 36 658 A E H 3<5S+ 0 0 65 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.781 110.9 46.7 -62.3 -36.5 -15.6 -40.3 -41.9 37 659 A L H 3<5S- 0 0 0 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.464 120.2-105.2 -92.4 -4.3 -18.7 -41.1 -44.0 38 660 A G T <<5 + 0 0 1 -3,-0.8 320,-1.4 -4,-0.5 -3,-0.2 0.684 64.9 151.5 90.0 19.7 -16.6 -41.6 -47.2 39 661 A Y < - 0 0 5 -5,-2.2 -1,-0.2 -6,-0.2 -27,-0.2 -0.308 35.5-152.4 -65.2 162.0 -17.5 -38.4 -49.1 40 662 A S + 0 0 28 -29,-2.8 70,-3.1 1,-0.3 2,-0.3 0.603 68.0 20.2-110.8 -23.9 -14.9 -37.0 -51.6 41 663 A D E -bc 12 110A 19 -30,-1.7 -28,-1.6 68,-0.3 2,-0.4 -0.969 52.8-143.6-149.5 156.4 -15.7 -33.3 -51.6 42 664 A V E -bc 13 111A 4 68,-2.3 70,-2.8 -2,-0.3 2,-0.6 -0.999 20.8-151.0-122.3 126.6 -17.4 -30.4 -49.8 43 665 A H E -bc 14 112A 0 -30,-2.9 -28,-3.5 -2,-0.4 2,-0.6 -0.900 15.2-167.7-102.5 120.5 -19.0 -27.9 -52.1 44 666 A L E -bc 15 113A 0 68,-1.7 70,-1.8 -2,-0.6 2,-0.4 -0.897 13.3-150.9-122.2 101.3 -19.0 -24.6 -50.4 45 667 A L E +bc 16 114A 0 -30,-1.9 -28,-1.1 -2,-0.6 3,-0.2 -0.585 23.8 166.6 -67.2 121.8 -21.1 -21.7 -51.8 46 668 A L E S+ 0 0 0 68,-3.7 6,-2.7 -2,-0.4 2,-0.6 0.647 72.0 40.6-107.4 -34.5 -19.2 -18.5 -50.9 47 669 A G E S+Dc 51 115A 3 67,-2.2 69,-3.2 4,-0.2 -1,-0.3 -0.965 72.0 129.0-114.8 108.7 -21.1 -16.1 -53.1 48 670 A N S S- 0 0 0 2,-2.5 2,-1.7 -2,-0.6 73,-0.2 -0.672 94.2 -43.8-159.6 102.7 -24.8 -17.0 -53.0 49 671 A D S S+ 0 0 16 71,-3.2 74,-2.6 -2,-0.2 75,-0.4 -0.589 140.5 49.4 63.2 -83.2 -27.0 -13.9 -52.3 50 672 A G S S- 0 0 1 -2,-1.7 -2,-2.5 -32,-0.2 2,-0.6 -0.451 86.0-135.4 -69.8 150.1 -24.6 -12.8 -49.5 51 673 A L B +D 47 0A 2 25,-0.3 -4,-0.2 -4,-0.2 29,-0.2 -0.944 28.2 173.9-114.7 109.7 -20.8 -12.7 -50.4 52 674 A R + 0 0 4 -6,-2.7 40,-3.3 -2,-0.6 2,-0.3 -0.161 47.9 74.9-117.6 33.0 -19.0 -14.3 -47.5 53 675 A F E -k 92 0B 0 38,-0.3 2,-0.4 -7,-0.1 40,-0.2 -0.944 50.1-174.0-148.8 124.1 -15.4 -14.5 -48.5 54 676 A L E -k 93 0B 22 38,-2.3 40,-0.6 -2,-0.3 2,-0.1 -0.983 16.2-142.8-120.1 128.5 -12.8 -11.7 -48.7 55 677 A L - 0 0 9 -2,-0.4 3,-0.2 38,-0.2 18,-0.1 -0.460 29.6-111.9 -73.9 155.0 -9.3 -12.2 -50.2 56 678 A D S S+ 0 0 95 1,-0.2 2,-0.6 -2,-0.1 -1,-0.1 0.925 111.9 39.3 -53.5 -45.1 -6.4 -10.3 -48.5 57 679 A D + 0 0 86 1,-0.1 -1,-0.2 2,-0.1 -2,-0.1 -0.926 62.6 169.0-112.8 114.4 -6.1 -8.1 -51.6 58 680 A M + 0 0 0 -2,-0.6 2,-0.1 -3,-0.2 -1,-0.1 0.084 24.4 143.3-111.1 20.6 -9.4 -7.1 -53.2 59 681 A T - 0 0 47 13,-0.1 2,-0.4 7,-0.1 9,-0.2 -0.415 32.4-163.7 -60.9 131.3 -8.0 -4.5 -55.6 60 682 A I E -L 67 0C 2 7,-1.8 7,-3.2 -2,-0.1 2,-0.6 -0.988 13.6-158.3-125.9 133.9 -10.0 -4.7 -58.8 61 683 A T E +L 66 0C 99 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.952 38.6 123.3-112.4 115.5 -9.2 -3.3 -62.2 62 684 A A E > +L 65 0C 12 3,-2.1 3,-1.4 -2,-0.6 96,-0.1 -0.977 54.3 31.8-162.0 155.5 -12.1 -2.7 -64.6 63 685 A N T 3 S- 0 0 54 -2,-0.3 3,-0.1 1,-0.3 91,-0.0 0.801 128.2 -60.6 64.9 28.2 -13.8 -0.0 -66.6 64 686 A G T 3 S+ 0 0 88 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.676 122.9 74.4 71.4 19.3 -10.5 1.8 -67.2 65 687 A K E < S-L 62 0C 97 -3,-1.4 -3,-2.1 2,-0.0 2,-0.4 -0.909 73.8-118.6-148.9 176.7 -9.9 2.3 -63.4 66 688 A T E -L 61 0C 87 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.967 12.7-146.6-126.4 144.1 -9.0 0.5 -60.2 67 689 A Y E -L 60 0C 6 -7,-3.2 -7,-1.8 -2,-0.4 5,-0.1 -0.937 32.7-113.9-110.4 119.4 -11.1 0.1 -57.1 68 690 A A > - 0 0 45 -2,-0.5 4,-2.6 -9,-0.2 3,-0.4 -0.221 18.5-122.7 -59.9 144.2 -9.0 0.1 -53.9 69 691 A S H > S+ 0 0 18 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.857 112.9 51.5 -54.3 -42.4 -8.9 -3.1 -52.0 70 692 A D H > S+ 0 0 125 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.868 110.3 48.4 -65.7 -38.4 -10.2 -1.4 -48.9 71 693 A D H > S+ 0 0 91 -3,-0.4 4,-2.7 2,-0.2 -2,-0.2 0.916 110.4 51.6 -65.8 -44.9 -13.1 0.2 -50.8 72 694 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.955 112.9 45.0 -59.5 -50.3 -14.0 -3.2 -52.3 73 695 A K H X S+ 0 0 50 -4,-2.7 4,-2.9 2,-0.2 5,-0.2 0.949 113.4 48.8 -56.6 -53.3 -14.0 -4.9 -48.9 74 696 A K H X S+ 0 0 131 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.926 113.3 48.3 -54.4 -46.9 -16.0 -2.2 -47.2 75 697 A A H X S+ 0 0 4 -4,-2.7 4,-3.3 2,-0.2 -1,-0.2 0.925 111.8 48.5 -57.8 -49.3 -18.5 -2.2 -50.1 76 698 A I H X S+ 0 0 2 -4,-2.6 4,-3.2 2,-0.2 5,-0.3 0.923 109.5 52.1 -62.1 -46.5 -18.9 -6.1 -50.0 77 699 A I H X S+ 0 0 54 -4,-2.9 4,-3.1 2,-0.2 5,-0.3 0.969 112.8 46.6 -53.0 -50.8 -19.4 -6.1 -46.2 78 700 A E H X S+ 0 0 66 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.942 113.1 48.6 -55.7 -53.5 -22.1 -3.5 -46.7 79 701 A G H X S+ 0 0 0 -4,-3.3 4,-1.3 1,-0.2 -1,-0.2 0.907 115.1 44.2 -49.1 -48.4 -23.7 -5.5 -49.6 80 702 A T H X S+ 0 0 0 -4,-3.2 4,-2.6 1,-0.2 -2,-0.2 0.885 113.0 50.6 -69.5 -42.9 -23.7 -8.8 -47.6 81 703 A K H < S+ 0 0 87 -4,-3.1 4,-0.3 -5,-0.3 -1,-0.2 0.865 106.8 55.5 -61.9 -34.9 -25.0 -7.2 -44.4 82 704 A A H < S+ 0 0 71 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.804 109.6 46.5 -70.6 -32.5 -27.8 -5.6 -46.4 83 705 A Y H < S- 0 0 52 -4,-1.3 2,-0.2 1,-0.2 -2,-0.2 0.920 143.6 -21.8 -69.7 -48.2 -28.8 -9.0 -47.6 84 706 A Y < - 0 0 50 -4,-2.6 2,-1.8 -5,-0.1 -1,-0.2 -0.716 55.0-147.3-167.9 112.0 -28.6 -10.4 -44.1 85 707 A D - 0 0 99 -4,-0.3 -4,-0.1 -2,-0.2 5,-0.1 -0.619 28.2-157.6 -83.7 79.3 -26.6 -9.0 -41.2 86 708 A D > - 0 0 3 -2,-1.8 3,-1.7 3,-0.2 -2,-0.1 -0.450 12.6-147.9 -65.1 118.6 -25.8 -12.4 -39.7 87 709 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.657 95.1 62.3 -63.7 -13.5 -25.0 -12.0 -35.9 88 710 A N T 3 S- 0 0 99 1,-0.3 2,-0.2 -67,-0.1 -2,-0.1 0.636 121.9 -60.5 -84.9 -15.7 -22.5 -15.0 -36.2 89 711 A G < - 0 0 5 -3,-1.7 -1,-0.3 1,-0.1 -3,-0.2 -0.821 34.2-127.1 149.0 168.7 -20.2 -13.2 -38.7 90 712 A T S S+ 0 0 24 1,-0.4 2,-0.3 -2,-0.2 -1,-0.1 0.826 76.5 4.0-112.8 -61.0 -19.9 -11.7 -42.2 91 713 A A - 0 0 21 -70,-0.1 -1,-0.4 -38,-0.0 -38,-0.3 -0.980 61.3-123.3-135.4 142.2 -17.1 -13.1 -44.3 92 714 A L E -k 53 0B 6 -40,-3.3 -38,-2.3 -2,-0.3 2,-0.1 -0.581 36.1-125.1 -75.4 150.2 -14.5 -15.8 -44.1 93 715 A T E > -k 54 0B 65 -2,-0.2 4,-2.3 -40,-0.2 5,-0.2 -0.448 18.3-109.6 -91.9 169.2 -10.9 -14.6 -44.5 94 716 A Q H > S+ 0 0 53 -40,-0.6 4,-2.9 1,-0.2 5,-0.2 0.939 120.4 53.4 -63.3 -46.5 -8.3 -15.8 -46.9 95 717 A A H > S+ 0 0 64 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.893 109.2 51.3 -55.7 -40.2 -6.3 -17.4 -44.1 96 718 A E H > S+ 0 0 36 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.943 111.5 44.1 -62.3 -49.3 -9.5 -19.2 -43.0 97 719 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.885 112.6 53.5 -65.9 -36.4 -10.3 -20.7 -46.5 98 720 A T H X S+ 0 0 54 -4,-2.9 4,-2.5 -5,-0.2 5,-0.2 0.969 110.5 46.1 -62.5 -49.6 -6.6 -21.6 -47.0 99 721 A E H X S+ 0 0 82 -4,-2.4 4,-3.0 -5,-0.2 5,-0.2 0.907 111.1 53.1 -58.0 -41.6 -6.6 -23.5 -43.7 100 722 A L H X S+ 0 0 3 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.920 110.2 48.1 -63.3 -38.5 -9.9 -25.2 -44.7 101 723 A I H X S+ 0 0 19 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.932 113.2 46.7 -63.9 -46.2 -8.4 -26.3 -48.0 102 724 A E H X S+ 0 0 142 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.942 114.7 47.9 -59.2 -48.6 -5.2 -27.7 -46.3 103 725 A Y H X S+ 0 0 54 -4,-3.0 4,-0.7 1,-0.2 -2,-0.2 0.931 111.8 47.7 -61.1 -49.1 -7.3 -29.4 -43.7 104 726 A A H ><>S+ 0 0 3 -4,-2.6 5,-2.8 -5,-0.2 3,-1.0 0.902 110.3 54.3 -59.6 -39.3 -9.7 -31.0 -46.2 105 727 A K H ><5S+ 0 0 90 -4,-2.4 3,-1.9 1,-0.3 -2,-0.2 0.892 101.8 58.1 -61.4 -40.0 -6.6 -32.1 -48.3 106 728 A S H 3<5S+ 0 0 69 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.669 110.6 44.1 -63.2 -19.1 -5.2 -33.9 -45.2 107 729 A K T <<5S- 0 0 34 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.127 119.2-107.7-111.2 20.0 -8.3 -35.9 -45.0 108 730 A D T < 5S+ 0 0 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53.1 -52.7 -42.0 -21.4 -3.3 -53.2 128 750 A M H ><>S+ 0 0 0 -4,-2.4 5,-3.2 1,-0.2 3,-0.6 0.910 107.2 50.7 -66.1 -37.4 -21.3 -2.1 -56.8 129 751 A E H ><5S+ 0 0 84 -4,-1.7 3,-1.7 1,-0.2 -1,-0.2 0.915 108.4 52.6 -60.2 -41.2 -23.6 0.7 -56.0 130 752 A K H 3<5S+ 0 0 130 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.707 107.1 53.0 -69.3 -19.1 -21.4 1.7 -53.1 131 753 A L T <<5S- 0 0 26 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.239 128.3 -96.6 -99.8 8.1 -18.4 1.8 -55.4 132 754 A G T < 5S+ 0 0 51 -3,-1.7 2,-0.8 1,-0.2 -3,-0.2 0.642 80.7 135.8 85.4 16.7 -20.2 4.1 -57.8 133 755 A I < - 0 0 0 -5,-3.2 -1,-0.2 -6,-0.2 2,-0.2 -0.886 46.3-148.3 -94.2 109.0 -21.5 1.6 -60.3 134 756 A K - 0 0 161 -2,-0.8 21,-0.2 1,-0.2 20,-0.1 -0.563 63.8 -1.3 -83.4 141.5 -25.1 2.8 -60.8 135 757 A N + 0 0 115 -2,-0.2 -1,-0.2 1,-0.1 20,-0.1 0.914 66.8 161.3 53.4 52.2 -28.1 0.6 -61.6 136 758 A P + 0 0 0 0, 0.0 13,-2.9 0, 0.0 16,-0.2 0.724 45.2 99.5 -72.9 -16.9 -26.2 -2.7 -61.7 137 759 A Q E S-M 148 0D 28 11,-0.3 11,-0.3 7,-0.1 8,-0.1 -0.406 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56.2-167.1-121.1 149.0 -13.3 -27.3 -59.7 177 799 A F E - f 0 224A 0 46,-2.6 48,-2.4 -2,-0.3 2,-0.7 -0.972 12.0-152.8-135.7 121.0 -14.9 -23.8 -59.6 178 800 A N E +ef 114 225A 0 -65,-2.7 -63,-1.8 -2,-0.4 48,-0.2 -0.839 15.0 177.3 -94.2 112.2 -18.7 -23.4 -59.6 179 801 A F E - 0 0 0 46,-2.4 -62,-1.2 -2,-0.7 2,-0.9 0.523 26.3-158.7 -94.0 -5.6 -19.9 -20.1 -61.1 180 802 A G E -e 117 0A 1 45,-0.5 47,-2.4 -64,-0.2 -1,-0.2 -0.578 19.0-172.3 86.5 -99.2 -23.5 -21.0 -60.7 181 803 A T + 0 0 1 -2,-0.9 49,-0.2 -64,-0.7 -1,-0.2 0.515 32.1 146.9 74.3 13.5 -25.8 -19.1 -63.0 182 804 A D + 0 0 11 1,-0.2 -1,-0.3 47,-0.1 -63,-0.2 -0.444 51.9 17.0 -72.0 151.4 -29.1 -20.3 -61.5 183 805 A E - 0 0 68 1,-0.2 2,-0.9 -2,-0.1 -63,-0.4 0.975 68.3-147.3 59.1 81.5 -32.3 -18.2 -61.3 184 806 A Y S S- 0 0 4 1,-0.2 -1,-0.2 -65,-0.1 8,-0.2 -0.666 73.1 -37.9 -81.4 109.3 -32.1 -15.2 -63.7 185 807 A A S > S+ 0 0 0 -2,-0.9 3,-1.3 1,-0.1 4,-0.4 0.861 80.3 160.6 43.5 46.1 -34.0 -12.3 -62.0 186 808 A N G > >S+ 0 0 15 -3,-0.4 5,-2.8 1,-0.3 3,-1.0 0.866 70.2 58.3 -62.1 -32.8 -36.7 -14.6 -60.7 187 809 A D G 3 5S+ 0 0 52 1,-0.2 -1,-0.3 3,-0.2 -2,-0.1 0.663 110.8 44.1 -68.4 -15.0 -37.8 -11.9 -58.1 188 810 A A G < 5S+ 0 0 2 -3,-1.3 -47,-2.2 1,-0.1 -46,-0.5 0.389 118.8 39.0-112.7 2.3 -38.5 -9.5 -61.0 189 811 A T T < 5S- 0 0 0 -3,-1.0 -2,-0.2 -4,-0.4 -3,-0.1 0.135 111.6-101.1-137.4 14.5 -40.3 -11.9 -63.4 190 812 A S T 5S- 0 0 94 -4,-0.4 -3,-0.2 1,-0.2 -4,-0.1 0.938 87.1 -52.3 46.5 53.7 -42.5 -14.1 -61.0 191 813 A A S + 0 0 71 -7,-0.3 4,-2.7 -6,-0.2 5,-0.2 -0.101 27.2 142.6-137.2 35.6 -39.8 -16.8 -65.2 193 815 A G H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.836 71.2 47.2 -50.5 -47.5 -36.3 -15.5 -65.8 194 816 A W H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.906 112.0 50.6 -68.0 -41.1 -35.4 -17.6 -68.8 195 817 A Y H > S+ 0 0 108 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.928 112.0 48.5 -59.2 -42.2 -38.7 -16.8 -70.5 196 818 A Y H X S+ 0 0 37 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.918 109.8 52.4 -65.0 -39.8 -38.1 -13.1 -69.8 197 819 A L H 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139 2,-0.2 4,-1.3 1,-0.2 -1,-0.1 0.908 108.4 47.4 -65.8 -45.3 11.6 -58.8 -35.1 382 1004 A S H > S+ 0 0 4 38,-0.2 4,-1.1 1,-0.2 -2,-0.2 0.852 116.0 44.0 -58.7 -41.7 9.7 -55.6 -34.1 383 1005 A L H X S+ 0 0 47 -4,-1.1 4,-2.3 2,-0.2 -2,-0.2 0.786 106.2 57.8 -83.6 -32.1 10.2 -53.9 -37.5 384 1006 A E H X S+ 0 0 60 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.891 108.3 49.8 -60.4 -39.6 9.3 -57.0 -39.7 385 1007 A A H X S+ 0 0 52 -4,-1.3 4,-1.1 2,-0.2 -2,-0.2 0.850 112.6 46.1 -68.8 -37.4 5.9 -57.0 -37.9 386 1008 A L H X S+ 0 0 10 -4,-1.1 4,-2.0 29,-0.2 -2,-0.2 0.811 111.0 53.1 -72.5 -35.8 5.4 -53.3 -38.5 387 1009 A D H X S+ 0 0 96 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.953 109.4 48.7 -60.4 -49.1 6.4 -53.7 -42.1 388 1010 A A H X S+ 0 0 64 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.768 113.0 46.7 -64.5 -30.0 3.9 -56.5 -42.6 389 1011 A A H X S+ 0 0 12 -4,-1.1 4,-0.5 2,-0.2 -1,-0.2 0.871 111.8 49.8 -80.7 -42.9 1.0 -54.5 -41.1 390 1012 A K H >< S+ 0 0 92 -4,-2.0 3,-0.7 1,-0.2 -2,-0.2 0.871 112.2 49.5 -60.0 -39.3 1.8 -51.4 -43.0 391 1013 A T H 3< S+ 0 0 108 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.781 105.7 56.3 -71.7 -30.6 1.9 -53.5 -46.3 392 1014 A A H 3< S+ 0 0 56 -4,-1.0 -1,-0.2 -5,-0.2 -2,-0.2 0.549 80.2 118.9 -82.4 -9.1 -1.4 -55.2 -45.5 393 1015 A L << - 0 0 4 -3,-0.7 2,-0.5 -4,-0.5 12,-0.1 -0.367 52.3-154.0 -58.1 136.9 -3.2 -51.8 -45.3 394 1016 A N + 0 0 57 1,-0.1 3,-0.5 11,-0.1 -2,-0.1 -0.972 18.9 178.5-120.3 112.5 -6.0 -51.4 -47.8 395 1017 A Y S S+ 0 0 79 -2,-0.5 -1,-0.1 646,-0.2 -36,-0.1 0.474 73.6 73.4 -89.7 -4.4 -6.9 -47.8 -48.9 396 1018 A N + 0 0 33 645,-0.1 2,-0.2 -38,-0.1 -1,-0.2 0.194 65.9 130.0 -95.1 13.6 -9.5 -49.0 -51.4 397 1019 A L - 0 0 19 -3,-0.5 -38,-2.6 4,-0.1 2,-0.1 -0.504 44.0-147.9 -81.5 136.6 -12.2 -50.0 -48.9 398 1020 A N B > -P 358 0G 10 -40,-0.3 3,-2.3 -2,-0.2 -40,-0.3 -0.414 39.8 -86.3 -90.4 174.3 -15.8 -48.9 -49.3 399 1021 A R G > S+ 0 0 47 -42,-2.6 3,-0.6 -45,-1.3 -44,-0.2 0.603 121.2 68.4 -62.1 -13.1 -18.3 -48.2 -46.4 400 1022 A N G 3 S+ 0 0 85 -46,-0.5 -1,-0.3 -43,-0.2 3,-0.2 0.563 97.5 55.9 -76.9 -11.0 -19.4 -52.0 -46.3 401 1023 A K G <> + 0 0 85 -3,-2.3 4,-1.7 -47,-0.2 -1,-0.2 -0.205 58.0 124.7-120.1 40.5 -16.0 -52.9 -45.0 402 1024 A Q H <> S+ 0 0 47 -3,-0.6 4,-2.8 2,-0.2 5,-0.2 0.941 81.2 49.8 -61.6 -44.1 -15.4 -50.9 -41.9 403 1025 A A H > S+ 0 0 62 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.948 108.5 51.7 -58.5 -50.9 -14.8 -54.1 -39.9 404 1026 A E H > S+ 0 0 96 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.829 115.2 44.0 -54.4 -35.8 -12.3 -55.4 -42.5 405 1027 A L H X S+ 0 0 2 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.860 109.2 54.8 -77.2 -40.1 -10.5 -52.0 -42.2 406 1028 A D H X S+ 0 0 75 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.924 106.5 52.0 -63.1 -44.2 -10.7 -51.8 -38.4 407 1029 A T H X S+ 0 0 83 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.928 108.7 51.4 -52.6 -50.2 -9.0 -55.2 -38.1 408 1030 A L H X S+ 0 0 36 -4,-1.2 4,-1.5 -5,-0.2 -1,-0.2 0.894 113.2 44.3 -56.7 -41.4 -6.2 -54.0 -40.4 409 1031 A V H X S+ 0 0 12 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.834 107.4 59.0 -74.9 -32.3 -5.7 -50.9 -38.2 410 1032 A A H X S+ 0 0 54 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S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 -1,-0.2 0.869 109.4 54.1 -69.1 -37.0 -26.2 -45.7 -5.4 586 786 B G H X S+ 0 0 2 -4,-1.9 4,-3.1 -5,-0.2 -2,-0.2 0.869 104.7 53.2 -61.0 -42.4 -22.7 -45.4 -3.8 587 787 B K H X S+ 0 0 60 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.927 111.1 47.0 -59.3 -43.8 -21.0 -46.5 -7.0 588 788 B Y H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.961 112.7 49.1 -61.8 -46.7 -22.9 -43.8 -8.8 589 789 B M H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.3 -2,-0.2 0.879 107.1 55.7 -58.6 -41.2 -21.9 -41.3 -6.1 590 790 B D H < S+ 0 0 34 -4,-3.1 -1,-0.3 1,-0.2 -2,-0.2 0.892 107.6 50.0 -57.6 -42.7 -18.3 -42.4 -6.4 591 791 B F H < S+ 0 0 14 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.918 114.4 42.7 -65.5 -41.0 -18.4 -41.6 -10.1 592 792 B F H >X S+ 0 0 0 -4,-2.1 3,-2.8 -5,-0.1 4,-1.9 0.676 85.1 115.9 -78.6 -15.3 -19.9 -38.1 -9.5 593 793 B A T 3< S+ 0 0 12 -4,-1.9 50,-0.1 1,-0.3 4,-0.1 -0.314 90.7 6.3 -56.8 130.2 -17.6 -37.3 -6.6 594 794 B G T 34 S+ 0 0 21 2,-0.4 -1,-0.3 49,-0.3 3,-0.1 0.554 122.9 74.8 69.9 7.4 -15.3 -34.4 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13.3 -75.6 150.5 -40.5 -38.8 -3.9 605 805 B E - 0 0 60 1,-0.2 2,-0.9 -2,-0.1 -63,-0.4 0.951 68.4-146.6 55.9 81.8 -43.7 -40.9 -4.0 606 806 B Y S S- 0 0 5 1,-0.2 -1,-0.2 -3,-0.1 12,-0.1 -0.670 73.3 -37.3 -78.1 105.7 -43.4 -44.0 -1.8 607 807 B A S >> S+ 0 0 0 -2,-0.9 3,-1.7 1,-0.1 4,-0.6 0.810 79.3 160.0 53.2 35.6 -45.4 -46.8 -3.5 608 808 B N G >4>S+ 0 0 14 -3,-0.3 5,-3.0 1,-0.3 3,-1.1 0.866 71.6 57.6 -54.3 -37.1 -48.2 -44.5 -4.7 609 809 B D G 345S+ 0 0 54 1,-0.2 -1,-0.3 3,-0.2 -2,-0.1 0.638 110.5 44.8 -67.0 -17.7 -49.2 -47.1 -7.3 610 810 B A G <45S+ 0 0 3 -3,-1.7 -47,-1.6 1,-0.1 -46,-0.5 0.468 119.9 37.7-105.7 -4.1 -49.8 -49.6 -4.5 611 811 B T T <<5S- 0 0 0 -3,-1.1 -2,-0.2 -4,-0.6 -3,-0.1 0.095 111.3-102.0-133.9 18.0 -51.6 -47.3 -2.1 612 812 B S T 5S- 0 0 95 -4,-0.4 -3,-0.2 1,-0.2 -4,-0.1 0.875 85.6 -53.4 50.5 45.3 -53.9 -45.2 -4.3 613 813 B A S + 0 0 69 -6,-0.2 4,-2.7 -7,-0.2 5,-0.2 -0.162 30.0 142.6-132.2 37.8 -51.3 -42.3 -0.1 615 815 B G H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.883 71.8 44.9 -50.7 -52.0 -47.7 -43.7 0.3 616 816 B W H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.927 111.7 52.9 -63.8 -45.5 -46.8 -41.6 3.3 617 817 B Y H > S+ 0 0 109 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.911 110.8 48.3 -52.8 -43.8 -50.1 -42.3 5.0 618 818 B Y H X S+ 0 0 32 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.883 109.3 52.0 -67.2 -35.9 -49.4 -46.0 4.5 619 819 B L H <>S+ 0 0 0 -4,-2.3 5,-3.2 -5,-0.2 6,-0.9 0.953 113.9 44.1 -65.0 -46.4 -45.8 -45.7 5.9 620 820 B K H ><5S+ 0 0 50 -4,-2.8 3,-1.9 3,-0.2 -2,-0.2 0.946 111.9 54.8 -57.2 -48.1 -47.2 -44.0 9.0 621 821 B W H 3<5S+ 0 0 160 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.900 114.4 38.2 -55.9 -45.5 -50.0 -46.5 9.2 622 822 B Y T 3<5S- 0 0 117 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.255 112.0-117.4 -92.4 13.1 -47.7 -49.5 9.2 623 823 B Q T < 5S+ 0 0 180 -3,-1.9 -3,-0.2 -4,-0.2 4,-0.2 0.871 82.1 121.1 55.1 40.1 -45.1 -47.7 11.4 624 824 B L >< + 0 0 22 -5,-3.2 4,-1.5 -6,-0.2 -4,-0.2 0.343 41.4 92.5-112.0 2.5 -42.5 -47.9 8.6 625 825 B Y H > S+ 0 0 5 -6,-0.9 4,-2.1 2,-0.2 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30.4 1664 1033 D N H 3< S+ 0 0 82 -4,-2.6 -1,-0.3 2,-0.2 4,-0.3 0.243 107.4 60.4 -89.2 18.4 18.9 -54.2 29.5 1665 1034 D L H <4 S+ 0 0 5 -3,-1.0 -2,-0.2 -5,-0.2 -1,-0.2 0.685 104.6 48.8 -95.4 -36.9 20.9 -51.0 28.6 1666 1035 D K H >< S+ 0 0 121 -4,-1.8 3,-1.9 1,-0.2 -2,-0.2 0.971 111.2 51.0 -56.5 -57.0 20.5 -49.9 32.3 1667 1036 D A G >< S+ 0 0 62 -4,-1.9 3,-0.8 1,-0.3 -1,-0.2 0.889 105.6 56.4 -46.0 -47.7 21.6 -53.4 33.3 1668 1037 D A G 3 S+ 0 0 18 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.2 0.072 89.6 74.8 -82.2 27.9 24.6 -53.1 31.0 1669 1038 D L G < 0 0 44 -3,-1.9 -1,-0.3 -31,-0.0 -2,-0.1 -0.004 360.0 360.0-118.4 27.0 25.8 -49.9 32.8 1670 1039 D Q < 0 0 163 -3,-0.8 -31,-0.1 0, 0.0 -3,-0.1 -0.304 360.0 360.0-154.0 360.0 27.0 -51.9 35.8