==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER UNKNOWN FUNCTION 27-SEP-10 3OZY . COMPND 2 MOLECULE: PUTATIVE MANDELATE RACEMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA BRONCHISEPTICA; . AUTHOR A.A.FEDOROV,E.V.FEDOROV,D.WICHELECKI,J.A.GERLT,S.C.ALMO . 772 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27123.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 551 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 64 8.3 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 44 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 242 31.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 3.6 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 5 2 2 0 2 0 4 2 0 8 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 6 4 2 2 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 PARALLEL BRIDGES PER LADDER . 9 4 2 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 2 0 0 0 2 0 0 0 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 2 A S 0 0 142 0, 0.0 2,-0.1 0, 0.0 75,-0.0 0.000 360.0 360.0 360.0 143.6 51.6 -6.6 2.9 2 3 A L - 0 0 35 40,-0.0 2,-0.4 39,-0.0 76,-0.2 -0.376 360.0-143.7 -82.2 165.6 51.5 -9.8 5.0 3 4 A K - 0 0 123 73,-0.2 39,-2.2 -2,-0.1 2,-0.3 -1.000 19.4-118.0-131.5 135.1 50.0 -13.1 4.0 4 5 A I E +A 41 0A 2 71,-2.5 70,-2.8 68,-0.4 37,-0.3 -0.531 32.1 174.3 -68.5 131.1 48.2 -15.5 6.3 5 6 A T E + 0 0 62 35,-2.5 2,-0.3 1,-0.3 36,-0.2 0.726 61.0 12.5-108.5 -32.2 50.0 -18.9 6.3 6 7 A E E -A 40 0A 77 34,-1.1 34,-2.6 66,-0.1 2,-0.5 -0.999 47.2-159.9-148.7 145.6 48.1 -20.9 9.0 7 8 A V E -A 39 0A 12 -2,-0.3 2,-0.3 32,-0.2 32,-0.2 -0.963 27.8-176.8-124.1 110.1 44.9 -20.7 11.0 8 9 A K E -A 38 0A 58 30,-3.1 30,-2.5 -2,-0.5 2,-0.4 -0.807 18.9-159.9-111.6 149.3 45.2 -22.9 14.1 9 10 A A E -A 37 0A 1 -2,-0.3 2,-0.7 28,-0.2 28,-0.2 -0.924 9.0-159.7-130.8 106.8 42.7 -23.8 16.9 10 11 A H E -A 36 0A 41 26,-2.8 26,-2.5 -2,-0.4 2,-0.5 -0.771 12.1-144.4 -89.7 113.9 44.2 -25.1 20.1 11 12 A A E -A 35 0A 16 -2,-0.7 363,-2.4 24,-0.2 2,-0.4 -0.676 24.6-176.4 -80.6 122.9 41.7 -27.0 22.2 12 13 A L E -AB 34 373A 2 22,-2.9 22,-1.8 -2,-0.5 2,-0.4 -0.924 13.1-172.8-125.0 143.1 42.2 -26.4 25.9 13 14 A S E -A 33 0A 9 359,-2.4 20,-0.2 -2,-0.4 366,-0.0 -0.999 0.6-173.8-135.1 138.7 40.6 -27.8 29.1 14 15 A T E -A 32 0A 0 18,-1.8 18,-1.7 -2,-0.4 322,-0.1 -0.988 25.3-118.9-129.6 142.5 41.1 -26.8 32.7 15 16 A P E -A 31 0A 77 0, 0.0 320,-0.3 0, 0.0 16,-0.2 -0.262 13.1-149.1 -81.8 165.0 39.5 -28.6 35.7 16 17 A I - 0 0 17 14,-0.7 5,-0.1 318,-0.1 318,-0.0 -0.997 27.7-113.6-129.5 124.8 37.1 -27.3 38.4 17 18 A P > - 0 0 40 0, 0.0 3,-1.7 0, 0.0 4,-0.5 -0.352 33.3-116.4 -55.1 139.4 37.2 -28.6 41.9 18 19 A E G > S+ 0 0 140 1,-0.3 3,-1.3 2,-0.2 0, 0.0 0.850 114.3 49.8 -48.0 -45.3 33.9 -30.5 42.5 19 20 A R G 3 S+ 0 0 197 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.719 106.4 57.2 -69.1 -21.6 32.7 -28.1 45.2 20 21 A M G < S+ 0 0 83 -3,-1.7 313,-0.4 2,-0.1 -1,-0.3 0.409 78.0 114.3 -92.0 -0.9 33.4 -25.1 43.0 21 22 A R < - 0 0 90 -3,-1.3 2,-0.3 -4,-0.5 9,-0.1 -0.481 51.8-160.9 -64.5 140.4 31.2 -26.3 40.2 22 23 A V - 0 0 34 -2,-0.1 7,-2.8 5,-0.1 2,-0.4 -0.911 4.7-146.8-124.2 155.5 28.2 -23.9 39.8 23 24 A E E +D 28 0B 36 -2,-0.3 124,-1.9 5,-0.2 2,-0.2 -0.971 23.8 153.7-125.1 140.1 24.9 -24.4 38.0 24 25 A S E > -D 27 0B 1 3,-1.2 3,-2.3 -2,-0.4 177,-0.1 -0.766 67.0 -72.2-137.9-172.4 22.6 -22.1 36.1 25 26 A G T 3 S+ 0 0 0 148,-0.3 359,-2.9 1,-0.3 3,-0.1 0.728 129.9 64.4 -58.6 -21.1 20.0 -22.6 33.4 26 27 A A T 3 S- 0 0 13 1,-0.3 -1,-0.3 357,-0.2 2,-0.2 0.601 117.5 -99.8 -77.0 -13.1 23.0 -23.2 31.1 27 28 A G E < -D 24 0B 0 -3,-2.3 -3,-1.2 356,-0.1 2,-0.5 -0.553 47.1 -48.6 120.7 175.1 23.9 -26.3 33.1 28 29 A L E -D 23 0B 55 354,-0.3 353,-2.9 -5,-0.2 -5,-0.2 -0.754 59.1-122.7 -87.0 121.8 26.4 -27.5 35.8 29 30 A K B +E 380 0C 19 -7,-2.8 351,-0.3 -2,-0.5 3,-0.1 -0.413 37.7 165.4 -68.5 140.4 30.0 -26.5 35.0 30 31 A L + 0 0 30 349,-2.8 -14,-0.7 1,-0.4 2,-0.3 0.682 65.8 1.9-121.7 -47.8 32.5 -29.4 34.7 31 32 A N E -A 15 0A 31 348,-1.7 2,-0.7 -16,-0.2 -1,-0.4 -0.983 67.0-125.3-145.3 136.3 35.6 -28.0 33.1 32 33 A R E +A 14 0A 12 -18,-1.7 -18,-1.8 -2,-0.3 2,-0.3 -0.760 45.0 173.9 -83.9 118.4 36.4 -24.5 31.9 33 34 A Q E +A 13 0A 15 -2,-0.7 2,-0.3 -20,-0.2 -20,-0.2 -0.762 14.0 164.6-124.2 165.5 37.4 -24.9 28.2 34 35 A M E -A 12 0A 0 -22,-1.8 -22,-2.9 -2,-0.3 2,-0.5 -0.974 34.7-117.3-164.9 163.3 38.3 -22.8 25.2 35 36 A I E -A 11 0A 0 17,-0.3 2,-0.8 -2,-0.3 17,-0.2 -0.975 24.1-150.8-100.7 128.3 39.8 -22.8 21.8 36 37 A L E -A 10 0A 0 -26,-2.5 -26,-2.8 -2,-0.5 2,-0.3 -0.904 16.7-150.3 -94.4 109.1 42.9 -20.6 21.5 37 38 A V E -AC 9 49A 0 12,-2.7 12,-1.5 -2,-0.8 2,-0.4 -0.632 12.7-170.0 -79.9 139.0 42.9 -19.4 17.9 38 39 A E E -AC 8 48A 16 -30,-2.5 -30,-3.1 -2,-0.3 2,-0.6 -0.969 4.9-168.5-132.3 115.6 46.3 -18.6 16.4 39 40 A V E -AC 7 47A 0 8,-2.9 8,-2.0 -2,-0.4 2,-0.3 -0.928 13.0-165.5-105.0 120.9 46.6 -16.9 13.0 40 41 A R E -A 6 0A 79 -34,-2.6 -35,-2.5 -2,-0.6 -34,-1.1 -0.737 2.7-159.7-106.1 154.3 50.1 -17.0 11.6 41 42 A T E > -A 4 0A 8 -37,-0.3 3,-1.6 -2,-0.3 -37,-0.2 -0.853 34.0-105.9-128.2 166.3 51.6 -15.0 8.7 42 43 A D T 3 S+ 0 0 76 -39,-2.2 -38,-0.1 -2,-0.3 -1,-0.1 0.813 120.3 48.0 -59.4 -32.8 54.6 -15.3 6.4 43 44 A E T 3 S- 0 0 140 -40,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.320 119.9-106.4 -94.8 7.6 56.5 -12.6 8.2 44 45 A G S < S+ 0 0 55 -3,-1.6 2,-0.6 1,-0.3 -2,-0.1 0.635 70.3 142.3 81.7 14.6 55.9 -14.1 11.7 45 46 A V - 0 0 38 2,-0.0 2,-0.4 75,-0.0 -1,-0.3 -0.815 33.2-166.3 -86.6 124.3 53.3 -11.6 13.0 46 47 A T - 0 0 43 -2,-0.6 2,-0.4 -6,-0.2 -6,-0.2 -0.881 14.9-164.6-118.6 141.3 50.8 -13.7 14.9 47 48 A G E -C 39 0A 0 -8,-2.0 -8,-2.9 -2,-0.4 2,-0.3 -0.944 8.0-158.5-118.8 149.1 47.3 -12.9 16.3 48 49 A V E +C 38 0A 7 -2,-0.4 2,-0.3 -10,-0.2 67,-0.2 -0.887 16.9 157.7-123.4 158.2 45.3 -14.9 18.9 49 50 A G E -C 37 0A 0 -12,-1.5 -12,-2.7 -2,-0.3 59,-0.1 -0.919 27.3-130.5-159.2-178.7 41.6 -15.1 19.7 50 51 A S - 0 0 0 -2,-0.3 -14,-0.1 -14,-0.2 61,-0.1 -0.971 7.1-152.5-148.7 134.8 38.9 -17.2 21.3 51 52 A P - 0 0 0 0, 0.0 56,-0.1 0, 0.0 57,-0.1 0.029 47.7-130.2 -92.5 23.5 35.4 -18.2 20.0 52 53 A S - 0 0 1 -17,-0.2 -17,-0.3 55,-0.1 3,-0.3 -0.097 39.3 -13.5 65.2-159.3 34.0 -18.4 23.6 53 54 A G S S+ 0 0 5 252,-0.3 3,-0.1 1,-0.3 254,-0.1 -0.949 83.7 7.4 174.6 174.9 32.1 -21.3 25.0 54 55 A P S S+ 0 0 37 0, 0.0 2,-0.3 0, 0.0 -1,-0.3 0.309 77.2 123.7 -77.5 127.0 30.6 -23.6 26.0 55 56 A Y S S- 0 0 7 -3,-0.3 428,-0.1 428,-0.1 5,-0.1 -0.961 75.3 -85.5-141.8 142.2 30.7 -25.0 22.5 56 57 A D > - 0 0 29 426,-0.6 4,-2.3 -2,-0.3 5,-0.2 -0.179 35.6-141.0 -50.6 130.1 32.1 -28.5 21.6 57 58 A L H > S+ 0 0 3 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.838 98.7 50.9 -69.3 -34.7 35.8 -28.1 21.1 58 59 A A H > S+ 0 0 26 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.903 110.1 50.6 -69.1 -40.8 36.1 -30.5 18.2 59 60 A V H > S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.954 114.1 45.0 -58.4 -48.8 33.2 -28.7 16.4 60 61 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.921 112.5 50.4 -60.2 -47.4 35.0 -25.4 16.9 61 62 A K H X S+ 0 0 74 -4,-2.6 4,-2.9 1,-0.2 5,-0.4 0.926 113.1 45.8 -59.2 -46.4 38.4 -26.7 15.9 62 63 A R H X>S+ 0 0 59 -4,-2.5 4,-2.4 1,-0.2 5,-0.7 0.927 113.6 48.8 -62.5 -47.1 37.1 -28.2 12.7 63 64 A A H X>S+ 0 0 0 -4,-2.5 5,-3.1 -5,-0.2 4,-1.0 0.913 117.0 42.6 -60.2 -42.2 35.1 -25.1 11.8 64 65 A I H <>S+ 0 0 0 -4,-2.7 5,-2.1 -5,-0.2 -2,-0.2 0.954 123.6 32.7 -71.8 -49.8 38.0 -22.8 12.4 65 66 A E H <5S+ 0 0 52 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.865 132.5 24.6 -76.6 -34.8 40.8 -24.8 10.8 66 67 A D H <5S+ 0 0 71 -4,-2.4 -3,-0.2 -5,-0.4 -2,-0.1 0.528 129.4 31.2-118.6 -11.0 38.9 -26.5 7.9 67 68 A V T <>> - 0 0 36 -73,-0.2 3,-1.3 -2,-0.2 -73,-0.2 -0.647 26.1-151.3 -69.9 115.9 46.3 -10.1 3.5 77 78 A P T 3 S+ 0 0 5 0, 0.0 -1,-0.2 0, 0.0 40,-0.1 0.684 85.9 77.7 -67.2 -14.6 45.2 -10.2 7.1 78 79 A A T 3 S+ 0 0 44 1,-0.2 2,-1.6 -76,-0.2 3,-0.3 0.766 77.7 73.9 -65.8 -26.5 45.0 -6.3 7.1 79 80 A N <> + 0 0 77 -3,-1.3 4,-2.6 1,-0.2 -1,-0.2 -0.472 55.8 154.8 -86.0 64.3 41.6 -6.5 5.2 80 81 A I H > S+ 0 0 5 -2,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.905 70.9 52.7 -61.3 -41.2 39.6 -7.6 8.2 81 82 A N H > S+ 0 0 107 -3,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.942 111.0 45.6 -61.1 -48.1 36.4 -6.2 6.8 82 83 A Y H > S+ 0 0 102 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.936 113.0 51.2 -56.7 -47.2 36.8 -8.0 3.5 83 84 A L H X S+ 0 0 2 -4,-2.6 4,-2.3 1,-0.2 5,-0.2 0.843 103.5 57.6 -66.6 -32.7 37.7 -11.2 5.2 84 85 A W H X S+ 0 0 15 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.954 113.7 39.4 -58.5 -49.5 34.6 -11.1 7.5 85 86 A H H X>S+ 0 0 62 -4,-1.6 4,-2.4 2,-0.2 5,-0.6 0.877 110.9 57.2 -73.2 -35.4 32.3 -11.0 4.5 86 87 A K H X5S+ 0 0 41 -4,-2.6 4,-1.6 1,-0.2 5,-0.2 0.929 114.3 40.7 -57.3 -44.5 34.3 -13.5 2.5 87 88 A V H X>S+ 0 0 5 -4,-2.3 5,-2.3 -5,-0.2 4,-2.1 0.927 116.2 47.7 -72.3 -45.1 33.9 -16.0 5.3 88 89 A F H <>S+ 0 0 12 -4,-2.6 5,-2.2 -5,-0.2 6,-0.4 0.948 122.9 31.3 -62.9 -51.4 30.3 -15.3 6.2 89 90 A H H <5S+ 0 0 42 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.812 121.1 51.4 -78.8 -30.6 28.9 -15.3 2.6 90 91 A G H <XS+ 0 0 0 -5,-2.3 4,-2.2 3,-0.2 5,-0.9 0.901 97.3 50.5 -71.3 -47.3 29.5 -19.8 7.4 93 94 A S H >> S- 0 0 0 -3,-0.4 4,-1.4 -2,-0.3 3,-1.2 -0.806 86.7 -82.1-147.9 170.4 25.3 -20.7 15.0 101 102 A V H 3> S+ 0 0 0 382,-2.4 4,-2.7 1,-0.3 383,-0.1 0.748 120.7 66.6 -52.8 -27.1 28.5 -22.1 16.5 102 103 A G H 3> S+ 0 0 0 -6,-0.4 4,-2.4 381,-0.3 -1,-0.3 0.852 97.7 51.2 -65.9 -34.0 30.0 -21.1 13.1 103 104 A I H <> S+ 0 0 0 -3,-1.2 4,-1.7 -6,-0.2 -2,-0.2 0.895 109.6 49.5 -68.4 -39.4 29.4 -17.5 13.9 104 105 A A H X S+ 0 0 0 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.939 109.9 51.9 -61.7 -45.1 31.2 -18.0 17.3 105 106 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.931 108.9 49.6 -55.1 -47.0 34.0 -19.7 15.3 106 107 A M H X S+ 0 0 7 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.847 107.0 57.5 -57.7 -37.9 34.2 -16.6 13.0 107 108 A S H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 176,-0.3 0.897 103.8 50.1 -62.8 -43.0 34.3 -14.4 16.1 108 109 A G H X S+ 0 0 0 -4,-1.9 4,-1.9 170,-0.3 -1,-0.2 0.902 113.9 45.6 -61.9 -41.8 37.4 -16.1 17.4 109 110 A V H X S+ 0 0 6 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.913 111.2 52.5 -68.4 -42.7 39.2 -15.7 14.1 110 111 A D H X S+ 0 0 5 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.912 108.2 50.8 -59.8 -44.3 38.1 -12.1 13.8 111 112 A I H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.929 108.9 52.4 -58.4 -43.4 39.5 -11.3 17.2 112 113 A A H X S+ 0 0 0 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.883 107.1 52.1 -61.9 -37.8 42.8 -12.9 16.2 113 114 A L H X S+ 0 0 6 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.891 110.9 47.4 -65.6 -38.4 42.9 -10.7 13.1 114 115 A W H X S+ 0 0 29 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.888 111.8 49.9 -68.4 -39.1 42.4 -7.6 15.2 115 116 A D H X S+ 0 0 1 -4,-2.6 4,-2.6 -67,-0.2 -2,-0.2 0.941 111.9 49.1 -61.4 -45.3 45.1 -8.8 17.6 116 117 A L H X S+ 0 0 4 -4,-2.7 4,-2.9 2,-0.2 -2,-0.2 0.930 110.6 50.3 -59.5 -47.1 47.4 -9.4 14.6 117 118 A K H X S+ 0 0 44 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.930 111.4 47.6 -58.7 -48.1 46.6 -5.9 13.3 118 119 A G H X>S+ 0 0 0 -4,-2.6 5,-2.4 2,-0.2 4,-0.9 0.900 112.8 49.0 -60.6 -41.4 47.3 -4.2 16.7 119 120 A R H ><5S+ 0 0 61 -4,-2.6 3,-0.6 239,-0.3 -2,-0.2 0.931 110.3 50.8 -64.7 -42.4 50.6 -6.2 17.0 120 121 A A H 3<5S+ 0 0 62 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.862 118.2 39.0 -60.9 -36.4 51.6 -5.2 13.4 121 122 A M H 3<5S- 0 0 101 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.524 107.1-126.3 -89.5 -8.3 50.9 -1.6 14.3 122 123 A N T <<5S+ 0 0 119 -4,-0.9 -3,-0.2 -3,-0.6 -4,-0.1 0.900 70.4 120.0 58.0 44.1 52.3 -1.8 17.8 123 124 A Q < - 0 0 87 -5,-2.4 236,-2.8 -6,-0.1 -1,-0.2 -0.996 69.4-110.0-137.0 142.9 49.1 -0.4 19.2 124 125 A P B >> -g 359 0E 12 0, 0.0 3,-1.1 0, 0.0 4,-1.1 -0.396 36.1-116.2 -62.7 146.8 46.4 -1.6 21.7 125 126 A I H >> S+ 0 0 0 234,-2.3 4,-1.8 1,-0.3 3,-0.6 0.895 113.5 61.6 -54.4 -41.6 43.1 -2.4 19.9 126 127 A Y H 34>S+ 0 0 11 233,-0.3 5,-2.0 1,-0.3 -1,-0.3 0.828 99.8 56.2 -60.0 -28.6 41.3 0.3 21.9 127 128 A Q H X45S+ 0 0 90 -3,-1.1 3,-1.2 1,-0.2 -1,-0.3 0.885 105.0 50.5 -68.5 -38.0 43.6 2.9 20.3 128 129 A L H <<5S+ 0 0 50 -4,-1.1 -2,-0.2 -3,-0.6 -1,-0.2 0.897 102.9 62.5 -61.6 -38.3 42.6 1.7 16.7 129 130 A L T 3<5S- 0 0 39 -4,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.178 136.2 -80.6 -77.9 18.5 39.0 2.0 17.7 130 131 A G T < 5S- 0 0 71 -3,-1.2 -3,-0.2 3,-0.0 -2,-0.2 0.530 74.0 -91.8 96.5 7.2 39.3 5.8 18.3 131 132 A G S S+ 0 0 30 185,-2.3 3,-1.2 184,-0.2 -1,-0.1 -0.529 71.4 169.8 -83.5 75.1 36.1 5.7 29.7 135 136 A T T 3 S+ 0 0 78 -2,-1.9 -1,-0.2 1,-0.3 3,-0.1 0.790 72.9 47.9 -63.3 -30.4 39.4 7.3 30.3 136 137 A R T 3 S- 0 0 199 1,-0.3 -1,-0.3 -3,-0.2 2,-0.2 0.586 124.7 -82.4 -85.4 -12.0 39.4 6.6 34.1 137 138 A G < - 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0 0 47 -3,-0.2 -1,-0.2 -4,-0.1 34,-0.1 -0.906 58.2-130.0-119.7 151.5 22.3 -20.9 47.9 150 151 A T > - 0 0 63 -2,-0.3 4,-2.5 -3,-0.1 5,-0.2 -0.463 39.6-101.0 -81.4 168.5 20.1 -19.8 50.8 151 152 A P H > S+ 0 0 45 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.924 123.8 48.9 -60.8 -43.2 19.2 -16.1 51.1 152 153 A D H > S+ 0 0 110 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.882 112.4 49.7 -62.1 -37.5 21.8 -15.4 53.8 153 154 A Q H > S+ 0 0 89 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.888 109.5 50.2 -68.1 -40.3 24.5 -17.2 51.7 154 155 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.924 113.2 47.2 -62.6 -42.6 23.6 -15.2 48.6 155 156 A A H X S+ 0 0 1 -4,-2.5 4,-2.7 -5,-0.2 -2,-0.2 0.912 111.1 51.6 -64.1 -42.6 23.8 -12.0 50.6 156 157 A D H X S+ 0 0 88 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.920 110.5 48.2 -59.1 -46.0 27.2 -13.2 52.1 157 158 A E H X S+ 0 0 63 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.929 111.8 49.3 -65.2 -42.0 28.6 -13.9 48.7 158 159 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.946 110.4 50.2 -59.2 -48.8 27.4 -10.5 47.4 159 160 A A H X S+ 0 0 33 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.881 108.2 55.1 -57.7 -38.0 29.0 -8.7 50.4 160 161 A G H X S+ 0 0 36 -4,-2.2 4,-1.3 2,-0.2 -1,-0.2 0.914 108.4 46.0 -60.4 -46.0 32.2 -10.6 49.7 161 162 A W H <>S+ 0 0 56 -4,-2.1 5,-2.1 2,-0.2 4,-0.4 0.888 111.6 52.5 -67.6 -36.4 32.4 -9.4 46.1 162 163 A V H ><5S+ 0 0 49 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.917 106.1 54.2 -61.3 -42.4 31.7 -5.8 47.2 163 164 A E H 3<5S+ 0 0 156 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.828 102.5 58.4 -60.6 -31.4 34.5 -6.1 49.8 164 165 A Q T 3<5S- 0 0 131 -4,-1.3 -1,-0.3 -5,-0.1 -2,-0.2 0.584 132.1 -91.9 -75.6 -9.8 36.8 -7.1 46.9 165 166 A G T < 5S+ 0 0 28 -3,-1.6 -3,-0.2 -4,-0.4 2,-0.2 0.328 79.2 139.0 118.6 -5.3 36.0 -3.8 45.2 166 167 A F < - 0 0 4 -5,-2.1 -1,-0.3 1,-0.1 -25,-0.1 -0.492 33.4-168.2 -72.9 140.5 33.0 -4.6 43.0 167 168 A T S S+ 0 0 41 -27,-0.7 29,-2.2 183,-0.3 2,-0.3 0.263 76.1 30.3-105.0 7.7 30.2 -2.0 42.8 168 169 A A E + l 0 196G 1 -28,-0.3 -26,-2.2 27,-0.2 2,-0.3 -0.979 62.6 177.6-162.4 150.9 27.9 -4.4 41.0 169 170 A A E -kl 142 197G 1 27,-1.9 29,-2.7 -2,-0.3 2,-0.4 -0.980 21.0-124.5-158.1 162.8 27.2 -8.1 40.8 170 171 A K E -kl 143 198G 0 -28,-2.3 -25,-3.2 -2,-0.3 -26,-0.5 -0.903 11.7-153.9-120.0 141.5 24.9 -10.6 39.1 171 172 A L E -kl 145 199G 0 27,-2.6 29,-2.4 -2,-0.4 2,-0.4 -0.942 15.2-134.8-112.4 130.2 22.6 -13.3 40.5 172 173 A K E + l 0 200G 10 -27,-3.2 2,-0.2 -2,-0.4 29,-0.2 -0.697 36.5 162.3 -80.7 136.3 21.5 -16.4 38.6 173 174 A V + 0 0 0 27,-2.5 -148,-0.3 -2,-0.4 31,-0.2 -0.780 25.2 94.3-138.4 176.7 17.8 -17.3 38.9 174 175 A G + 0 0 9 -2,-0.2 27,-0.1 -150,-0.1 -1,-0.1 0.124 69.6 75.5 127.9 -22.5 15.1 -19.3 37.2 175 176 A R S S+ 0 0 124 1,-0.2 -2,-0.1 2,-0.1 26,-0.0 0.893 111.9 15.0 -85.4 -44.4 14.7 -22.7 38.8 176 177 A A >> - 0 0 30 1,-0.1 4,-2.4 2,-0.0 3,-0.9 -0.760 67.3-172.5-134.1 84.1 12.9 -21.7 42.0 177 178 A P H 3> S+ 0 0 51 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.772 84.5 56.5 -54.0 -32.0 11.5 -18.2 41.7 178 179 A R H 3> S+ 0 0 223 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.897 111.7 43.1 -66.3 -38.9 10.4 -18.0 45.3 179 180 A K H <> S+ 0 0 144 -3,-0.9 4,-2.7 2,-0.2 -1,-0.2 0.893 111.4 55.0 -70.4 -39.6 13.9 -18.7 46.4 180 181 A D H X S+ 0 0 9 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.922 109.1 48.4 -57.2 -45.2 15.3 -16.3 43.8 181 182 A A H X S+ 0 0 10 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.909 110.7 49.6 -62.7 -43.0 13.1 -13.6 45.3 182 183 A A H X S+ 0 0 33 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.908 110.7 51.0 -64.6 -39.5 14.2 -14.4 48.8 183 184 A N H X S+ 0 0 8 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.936 111.3 47.5 -60.6 -48.1 17.8 -14.3 47.7 184 185 A L H X S+ 0 0 1 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.907 110.6 51.1 -61.4 -43.7 17.4 -10.9 46.0 185 186 A R H X S+ 0 0 111 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.924 113.1 45.6 -61.6 -42.2 15.6 -9.4 49.0 186 187 A A H X S+ 0 0 16 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.905 112.4 51.9 -67.4 -41.3 18.4 -10.5 51.4 187 188 A M H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 5,-0.2 0.938 110.8 46.3 -58.9 -49.3 21.1 -9.3 49.0 188 189 A R H X S+ 0 0 41 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.909 112.0 51.0 -63.0 -42.2 19.5 -5.8 48.7 189 190 A Q H < S+ 0 0 172 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.898 111.0 50.1 -61.6 -39.2 19.0 -5.5 52.4 190 191 A R H < S+ 0 0 108 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.920 121.4 28.6 -67.1 -45.4 22.7 -6.5 53.1 191 192 A V H < S- 0 0 31 -4,-2.1 3,-0.4 1,-0.2 -2,-0.2 0.658 96.3-142.6 -96.5 -16.9 24.4 -4.1 50.7 192 193 A G >< - 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