==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 14-AUG-00 1FLJ . COMPND 2 MOLECULE: CARBONIC ANHYDRASE III; . SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; . AUTHOR R.J.MALLIS,B.W.POLAND,T.K.CHATTERJEE,R.A.FISHER,S.DARMAWAN, . 259 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11500.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 161 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 21.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 2 0.8 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 . 1 0.4 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 . 22 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 2 0 1 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 . 2 2 2 1 1 1 0 2 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 . 0 1 0 0 0 0 0 0 0 0 0 1 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 A 0 0 142 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -8.6 7.7 -9.3 25.5 2 3 A K - 0 0 102 1,-0.2 2,-0.2 0, 0.0 16,-0.0 0.887 360.0-176.5 53.2 46.4 10.9 -9.4 27.6 3 4 A E + 0 0 110 15,-0.0 2,-0.3 1,-0.0 -1,-0.2 -0.501 4.2 175.9 -76.8 141.9 12.4 -6.3 25.8 4 5 A W + 0 0 35 -2,-0.2 2,-0.2 195,-0.1 7,-0.2 -0.910 6.4 161.9-139.4 165.7 15.9 -5.3 26.9 5 6 A G - 0 0 8 5,-3.0 10,-0.1 -2,-0.3 58,-0.1 -0.744 50.2 -86.2-158.6-154.1 18.4 -2.7 25.8 6 7 A Y S S+ 0 0 57 -2,-0.2 5,-0.2 5,-0.2 237,-0.1 0.374 84.8 105.0-115.9 4.7 21.5 -0.8 26.9 7 8 A A S > S- 0 0 45 3,-0.1 4,-1.1 4,-0.1 -2,-0.2 -0.138 85.3 -99.9 -80.8 174.6 19.9 2.1 28.8 8 9 A S T 4 S+ 0 0 105 1,-0.2 -1,-0.1 2,-0.2 3,-0.0 0.836 120.6 45.0 -65.3 -36.3 19.7 2.6 32.6 9 10 A H T 4 S+ 0 0 144 1,-0.2 -1,-0.2 4,-0.0 0, 0.0 0.849 131.5 18.1 -77.8 -33.6 16.1 1.3 32.8 10 11 A N T 4 S+ 0 0 46 -6,-0.1 -5,-3.0 3,-0.0 -2,-0.2 0.086 101.8 118.7-126.4 24.6 16.5 -1.8 30.6 11 12 A G S >X S- 0 0 0 -4,-1.1 3,-3.5 -5,-0.2 4,-0.8 -0.143 80.8 -70.1 -90.6-177.4 20.2 -2.3 30.5 12 13 A P G >4 S+ 0 0 17 0, 0.0 3,-0.6 0, 0.0 4,-0.5 0.747 125.1 59.9 -35.8 -43.2 22.9 -4.9 31.5 13 14 A E G 34 S+ 0 0 122 1,-0.2 -5,-0.1 2,-0.1 -4,-0.0 0.613 112.1 39.3 -69.3 -13.7 22.4 -4.3 35.2 14 15 A H G X4 S+ 0 0 68 -3,-3.5 3,-2.3 2,-0.1 4,-0.3 0.475 85.5 96.8-110.1 -10.8 18.7 -5.4 34.9 15 16 A W G XX S+ 0 0 2 -4,-0.8 3,-2.4 -3,-0.6 4,-2.4 0.847 74.2 66.6 -50.5 -37.9 19.0 -8.3 32.4 16 17 A H G 34 S+ 0 0 67 -4,-0.5 -1,-0.3 1,-0.3 7,-0.1 0.715 88.3 68.7 -57.8 -19.9 19.1 -10.8 35.3 17 18 A E G <4 S+ 0 0 128 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.717 113.6 28.2 -72.1 -17.3 15.4 -9.8 36.0 18 19 A L T <4 S+ 0 0 49 -3,-2.4 -2,-0.2 -4,-0.3 -1,-0.2 0.720 136.0 25.6-108.5 -40.1 14.5 -11.5 32.6 19 20 A Y >< - 0 0 55 -4,-2.4 3,-2.6 1,-0.1 -1,-0.2 -0.864 63.9-161.7-133.3 99.8 17.2 -14.1 32.4 20 21 A P G > S+ 0 0 106 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 0.803 87.3 72.3 -47.7 -37.1 18.7 -15.3 35.7 21 22 A I G > S+ 0 0 67 1,-0.3 3,-2.9 2,-0.2 5,-0.2 0.687 74.5 83.1 -57.7 -16.1 21.7 -16.8 33.9 22 23 A A G < S+ 0 0 4 -3,-2.6 -1,-0.3 1,-0.3 -6,-0.1 0.689 94.8 46.8 -61.0 -17.8 22.9 -13.1 33.3 23 24 A K G < S+ 0 0 131 -3,-2.3 -1,-0.3 -4,-0.2 -2,-0.2 0.065 92.6 128.1-109.0 21.2 24.3 -13.5 36.8 24 25 A G S < S- 0 0 15 -3,-2.9 3,-0.4 1,-0.1 -3,-0.0 0.080 71.3-110.2 -67.2-175.2 25.9 -16.9 36.0 25 26 A D S S+ 0 0 95 1,-0.2 226,-0.2 169,-0.0 -1,-0.1 0.310 109.8 51.6 -99.6 0.9 29.5 -17.9 36.6 26 27 A N S S+ 0 0 49 -5,-0.2 -1,-0.2 224,-0.1 2,-0.1 -0.187 78.1 148.0-131.6 46.5 30.6 -18.1 32.9 27 28 A Q - 0 0 3 -3,-0.4 220,-0.1 221,-0.3 170,-0.1 -0.443 36.3-101.0 -87.2 151.9 29.4 -14.8 31.6 28 29 A S S S+ 0 0 0 168,-0.4 2,-0.1 -2,-0.1 -2,-0.1 -0.881 76.7 38.4-120.5 156.8 31.0 -12.7 28.8 29 30 A P + 0 0 0 0, 0.0 218,-3.2 0, 0.0 2,-0.3 0.610 64.0 177.5 -85.6-178.2 32.7 -10.4 28.1 30 31 A I - 0 0 1 216,-0.3 77,-1.1 -2,-0.1 2,-0.5 -0.902 34.5-103.1-137.9 166.6 35.7 -10.2 30.5 31 32 A E E -a 107 0A 88 216,-0.4 2,-0.7 -2,-0.3 77,-0.2 -0.790 32.4-138.1 -92.7 130.4 38.7 -8.0 30.9 32 33 A L E -a 108 0A 2 75,-4.0 77,-3.4 -2,-0.5 2,-0.5 -0.842 24.6-176.8 -91.9 115.8 41.9 -9.8 29.8 33 34 A H > - 0 0 58 -2,-0.7 3,-2.9 75,-0.2 4,-0.2 -0.970 31.9-134.3-118.3 128.4 44.7 -9.1 32.2 34 35 A T G > S+ 0 0 100 -2,-0.5 3,-1.4 1,-0.3 -1,-0.1 0.837 103.0 69.8 -44.8 -34.4 48.2 -10.4 31.6 35 36 A K G 3 S+ 0 0 180 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.677 106.2 35.0 -61.9 -21.9 48.2 -11.5 35.2 36 37 A D G < S+ 0 0 44 -3,-2.9 218,-1.1 2,-0.0 2,-0.4 0.078 88.8 108.8-125.0 28.3 45.6 -14.3 34.6 37 38 A I E < -c 254 0B 38 -3,-1.4 2,-0.5 -4,-0.2 218,-0.2 -0.838 50.2-156.6-102.4 137.2 46.4 -15.6 31.1 38 39 A R E -c 255 0B 163 216,-3.0 218,-2.0 -2,-0.4 2,-0.4 -0.968 14.8-130.6-120.0 125.7 48.0 -19.1 30.7 39 40 A H E -c 256 0B 74 -2,-0.5 218,-0.2 216,-0.2 220,-0.1 -0.571 18.5-155.9 -70.2 125.7 50.0 -20.1 27.7 40 41 A D > - 0 0 33 216,-2.5 3,-1.6 -2,-0.4 -1,-0.1 -0.892 7.6-166.0-108.1 107.9 48.7 -23.4 26.4 41 42 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 218,-0.0 0.665 87.3 60.4 -63.3 -19.6 51.5 -25.2 24.5 42 43 A S T 3 S+ 0 0 88 -3,-0.1 2,-0.1 2,-0.1 215,-0.1 0.551 74.7 117.0 -85.1 -15.6 48.9 -27.6 23.1 43 44 A L < - 0 0 23 -3,-1.6 213,-0.0 213,-0.2 38,-0.0 -0.372 51.7-155.3 -59.6 132.7 46.8 -25.0 21.4 44 45 A Q - 0 0 122 37,-0.2 -2,-0.1 1,-0.1 -1,-0.1 -0.731 22.6 -93.7-109.4 158.1 46.7 -25.5 17.6 45 46 A P - 0 0 107 0, 0.0 36,-1.8 0, 0.0 2,-0.2 -0.280 37.9-143.5 -65.4 154.2 46.0 -22.9 14.8 46 47 A W E -D 80 0B 14 34,-0.3 2,-0.3 141,-0.2 34,-0.2 -0.666 16.1-169.6-112.2 169.3 42.4 -22.6 13.5 47 48 A S E -D 79 0B 65 32,-2.3 32,-2.6 -2,-0.2 2,-0.3 -0.961 8.5-144.0-153.3 166.9 41.3 -22.0 9.9 48 49 A V E -D 78 0B 32 -2,-0.3 2,-0.3 30,-0.2 30,-0.2 -0.951 9.5-164.3-138.1 153.7 38.2 -21.1 8.0 49 50 A S E -D 77 0B 57 28,-2.3 28,-2.2 -2,-0.3 2,-0.4 -0.826 24.6-179.2-137.4 89.6 36.6 -22.0 4.6 50 51 A Y - 0 0 18 -2,-0.3 26,-0.2 26,-0.3 3,-0.1 -0.828 22.0-143.9 -99.2 135.2 34.0 -19.5 3.9 51 52 A D > - 0 0 57 -2,-0.4 3,-2.4 1,-0.2 4,-0.3 -0.880 6.5-151.9 -97.9 114.6 31.8 -19.5 0.8 52 53 A P G > S+ 0 0 49 0, 0.0 125,-1.8 0, 0.0 3,-1.2 0.824 94.7 61.3 -53.9 -33.1 31.1 -15.9 -0.3 53 54 A G G 3 S+ 0 0 28 1,-0.2 125,-0.1 123,-0.2 123,-0.0 0.560 86.3 73.4 -74.3 -8.2 27.9 -17.1 -1.9 54 55 A S G < S+ 0 0 0 -3,-2.4 16,-2.8 123,-0.1 -1,-0.2 0.609 70.4 105.8 -80.2 -13.9 26.5 -18.3 1.5 55 56 A A E < +E 69 0B 2 -3,-1.2 121,-0.4 -4,-0.3 14,-0.2 -0.500 40.7 163.4 -65.1 132.9 25.9 -14.6 2.6 56 57 A K E + 0 0 97 12,-2.9 118,-2.0 1,-0.3 2,-0.3 0.759 46.5 6.9-118.5 -49.9 22.2 -13.9 2.4 57 58 A T E -EF 68 173B 24 11,-1.5 11,-3.1 116,-0.3 2,-0.4 -0.954 41.9-151.3-145.3 154.8 21.0 -10.8 4.3 58 59 A I E +EF 67 172B 0 114,-2.5 114,-2.0 -2,-0.3 2,-0.3 -0.975 30.8 177.2-123.8 138.8 22.0 -7.8 6.3 59 60 A L E -EF 66 171B 23 7,-2.6 7,-2.7 -2,-0.4 2,-0.6 -0.989 33.4-141.2-146.9 158.6 19.7 -6.4 9.0 60 61 A N E +E 65 0B 1 110,-2.3 109,-3.1 -2,-0.3 110,-0.4 -0.969 20.0 172.8-117.1 110.6 19.1 -3.9 11.7 61 62 A N - 0 0 48 3,-1.4 4,-0.1 -2,-0.6 107,-0.1 0.234 59.4-101.7-102.2 12.4 17.3 -5.4 14.7 62 63 A G S S+ 0 0 9 2,-0.4 3,-0.1 166,-0.2 106,-0.1 0.401 116.9 63.9 85.2 -6.7 17.7 -2.3 16.8 63 64 A K S S- 0 0 28 1,-0.4 2,-0.3 176,-0.1 166,-0.1 0.536 116.1 -28.7-120.3 -18.6 20.6 -3.8 18.8 64 65 A T - 0 0 8 31,-0.1 -3,-1.4 165,-0.0 2,-0.5 -0.962 65.9 -86.2-177.0-176.7 23.2 -4.2 16.1 65 66 A C E -E 60 0B 0 29,-0.3 29,-0.8 -2,-0.3 2,-0.4 -0.969 47.1-169.5-113.1 119.4 23.8 -4.7 12.4 66 67 A R E -EG 59 93B 75 -7,-2.7 -7,-2.6 -2,-0.5 2,-0.5 -0.948 18.4-156.2-120.1 136.4 23.8 -8.4 11.5 67 68 A V E -EG 58 92B 0 25,-2.5 25,-1.8 -2,-0.4 2,-0.4 -0.952 20.8-151.0-104.8 126.9 24.8 -10.2 8.3 68 69 A V E -EG 57 91B 31 -11,-3.1 -12,-2.9 -2,-0.5 -11,-1.5 -0.835 8.4-160.5-105.2 136.9 23.1 -13.6 8.1 69 70 A F E -E 55 0B 2 21,-3.0 2,-0.8 -2,-0.4 -14,-0.2 -0.742 29.9-101.5-113.0 156.9 24.6 -16.6 6.3 70 71 A D + 0 0 26 -16,-2.8 6,-0.3 -2,-0.3 3,-0.2 -0.713 44.2 165.6 -77.7 110.6 23.1 -19.8 4.9 71 72 A D + 0 0 21 -2,-0.8 -1,-0.1 1,-0.1 17,-0.1 -0.041 38.1 112.2-117.5 31.2 23.9 -22.5 7.5 72 73 A T S S+ 0 0 102 56,-0.0 2,-0.3 2,-0.0 -1,-0.1 0.685 91.1 6.0 -75.3 -21.3 21.5 -25.2 6.3 73 74 A F S S- 0 0 112 -3,-0.2 2,-1.4 3,-0.0 3,-0.4 -0.871 106.5 -63.9-149.0 173.5 24.4 -27.5 5.2 74 75 A D S S+ 0 0 93 -2,-0.3 3,-0.1 1,-0.2 -3,-0.1 -0.537 78.0 126.3 -69.2 94.3 28.2 -27.3 5.5 75 76 A R S S+ 0 0 69 -2,-1.4 2,-0.6 1,-0.3 -1,-0.2 0.796 70.1 29.1-112.8 -53.0 29.1 -24.2 3.4 76 77 A S S S- 0 0 4 -3,-0.4 13,-2.7 -6,-0.3 2,-0.3 -0.932 78.7-173.7-120.1 110.2 31.2 -21.9 5.6 77 78 A M E -DH 49 88B 7 -28,-2.2 -28,-2.3 -2,-0.6 2,-0.4 -0.814 24.5-160.8-117.7 148.5 33.3 -23.7 8.2 78 79 A L E +DH 48 87B 0 9,-2.5 9,-3.1 -2,-0.3 2,-0.3 -0.954 28.1 172.3-115.3 132.6 35.6 -22.9 11.1 79 80 A R E +D 47 0B 87 -32,-2.6 -32,-2.3 -2,-0.4 2,-0.1 -0.929 31.4 17.0-140.2 163.9 37.9 -25.7 12.2 80 81 A G E > +D 46 0B 33 -2,-0.3 3,-1.8 -34,-0.2 -34,-0.3 -0.353 69.0 91.1 79.6-158.0 40.8 -26.3 14.5 81 82 A G T 3 S- 0 0 13 -36,-1.8 -37,-0.2 1,-0.3 -1,-0.1 -0.338 114.2 -23.4 63.0-138.6 42.1 -24.3 17.4 82 83 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 0.480 110.3 116.9 -83.7 0.7 40.4 -25.5 20.7 83 84 A L < - 0 0 22 -3,-1.8 -3,-0.2 1,-0.1 4,-0.0 -0.380 60.0-146.5 -75.8 147.1 37.4 -27.0 18.8 84 85 A S S S- 0 0 85 53,-0.1 -1,-0.1 -2,-0.1 -3,-0.1 0.573 79.9 -10.6 -85.8 -13.7 36.4 -30.6 18.7 85 86 A G S S- 0 0 24 -5,-0.2 2,-0.1 -7,-0.1 -1,-0.1 -0.935 95.0 -56.6-168.3 178.4 35.0 -30.6 15.2 86 87 A P - 0 0 59 0, 0.0 2,-0.4 0, 0.0 -7,-0.2 -0.434 47.1-148.8 -73.2 146.6 34.1 -28.1 12.4 87 88 A Y E -H 78 0B 1 -9,-3.1 -9,-2.5 36,-0.2 2,-0.4 -0.918 10.5-126.9-118.1 142.2 31.6 -25.3 13.1 88 89 A R E -HI 77 122B 40 34,-2.9 34,-2.1 -2,-0.4 2,-0.5 -0.731 23.6-122.2 -88.4 133.3 29.1 -23.7 10.6 89 90 A L E + I 0 121B 2 -13,-2.7 32,-0.3 -2,-0.4 -13,-0.2 -0.612 34.7 171.0 -73.9 123.3 29.1 -19.8 10.3 90 91 A R E - 0 0 81 30,-3.2 -21,-3.0 -2,-0.5 2,-0.3 0.848 56.0 -39.5 -98.9 -47.3 25.7 -18.6 11.1 91 92 A Q E -GI 68 120B 20 29,-1.5 29,-3.1 -23,-0.2 -1,-0.4 -0.976 43.4-136.4-168.8 170.4 26.2 -14.8 11.2 92 93 A F E +GI 67 119B 0 -25,-1.8 -25,-2.5 -2,-0.3 2,-0.3 -0.965 22.6 169.2-139.0 152.4 28.4 -11.9 12.3 93 94 A H E -GI 66 118B 17 25,-1.7 25,-2.8 -2,-0.3 2,-0.3 -0.933 22.0-121.7-152.3 173.6 27.5 -8.6 13.9 94 95 A L E - I 0 117B 0 -29,-0.8 2,-0.4 -2,-0.3 -29,-0.3 -0.876 4.4-153.9-128.0 157.4 29.3 -5.7 15.6 95 96 A H E + I 0 116B 3 21,-2.0 21,-2.3 -2,-0.3 2,-0.3 -0.982 28.2 169.7-125.4 136.6 29.4 -3.8 18.9 96 97 A W E - I 0 115B 0 -2,-0.4 145,-1.2 19,-0.2 146,-1.0 -0.981 23.3-123.5-148.8 161.3 30.5 -0.1 19.0 97 98 A G - 0 0 0 17,-1.2 6,-0.1 5,-0.7 3,-0.1 -0.278 32.5-103.7 -98.9-176.6 30.8 3.0 21.1 98 99 A S S S+ 0 0 73 142,-0.2 2,-0.3 1,-0.1 5,-0.1 0.602 105.1 15.2 -81.2 -13.8 29.6 6.7 21.0 99 100 A S S > S- 0 0 46 3,-0.2 3,-1.4 15,-0.1 -2,-0.2 -0.962 90.4 -95.0-153.7 164.2 33.1 7.8 20.0 100 101 A D T 3 S+ 0 0 54 -2,-0.3 48,-0.2 1,-0.3 15,-0.1 0.657 108.2 76.2 -59.0 -17.0 36.3 6.3 18.7 101 102 A D T 3 S+ 0 0 125 13,-0.1 2,-0.3 2,-0.1 -1,-0.3 0.462 107.6 5.2 -81.7 3.1 37.8 6.0 22.1 102 103 A H < + 0 0 40 -3,-1.4 -5,-0.7 12,-0.2 -3,-0.2 -0.912 61.8 124.2-162.6-177.3 35.8 2.9 23.2 103 104 A G + 0 0 0 1,-0.5 13,-0.3 -2,-0.3 11,-0.2 0.050 46.5 109.2 141.6 -33.5 33.3 0.5 21.8 104 105 A S - 0 0 0 9,-2.2 -1,-0.5 11,-0.3 -8,-0.1 -0.333 54.7-147.9 -72.3 161.0 34.7 -3.1 22.3 105 106 A E S S+ 0 0 0 -10,-0.1 2,-0.2 -3,-0.1 -1,-0.1 0.845 83.9 58.3 -92.7 -46.7 33.1 -5.5 24.8 106 107 A H S S- 0 0 0 -77,-0.1 7,-0.4 -75,-0.1 2,-0.4 -0.508 74.0-155.9 -81.8 151.3 36.4 -7.3 25.7 107 108 A T E -a 31 0A 5 -77,-1.1 -75,-4.0 -2,-0.2 2,-0.5 -0.997 3.8-150.5-129.9 141.7 39.3 -5.3 27.1 108 109 A V E > S-aB 32 111A 16 3,-1.9 3,-2.0 -2,-0.4 -75,-0.2 -0.954 77.6 -22.7-116.2 119.6 43.0 -6.2 26.9 109 110 A D T 3 S- 0 0 89 -77,-3.4 -1,-0.2 -2,-0.5 -76,-0.1 0.820 128.1 -50.0 50.6 37.1 45.3 -4.9 29.7 110 111 A G T 3 S+ 0 0 55 -78,-0.3 2,-0.4 1,-0.3 -1,-0.3 0.522 113.5 117.5 84.1 6.0 42.8 -2.1 30.5 111 112 A V B < -B 108 0A 74 -3,-2.0 -3,-1.9 -9,-0.0 2,-0.3 -0.870 45.3-160.4-109.6 138.9 42.5 -0.9 26.9 112 113 A K - 0 0 53 -2,-0.4 2,-0.2 -11,-0.2 -5,-0.1 -0.814 10.2-140.2-114.4 155.4 39.3 -0.9 24.8 113 114 A Y - 0 0 39 -7,-0.4 -9,-2.2 -2,-0.3 34,-0.2 -0.640 29.6-101.8-107.4 171.4 39.0 -0.7 21.1 114 115 A A S S- 0 0 3 32,-1.2 -17,-1.2 -11,-0.2 2,-0.3 0.733 96.1 -10.9 -66.2 -26.8 36.6 1.3 18.8 115 116 A A E -IJ 96 146B 0 31,-1.0 31,-2.6 -19,-0.2 2,-0.4 -0.979 57.3-134.6-163.9 167.0 34.5 -1.8 18.0 116 117 A E E -IJ 95 145B 0 -21,-2.3 -21,-2.0 -13,-0.3 2,-0.5 -0.998 13.9-152.4-137.2 126.1 34.3 -5.6 18.3 117 118 A L E -IJ 94 144B 1 27,-3.7 27,-2.5 -2,-0.4 2,-0.5 -0.896 9.5-163.1 -99.2 129.2 33.3 -7.9 15.5 118 119 A H E -IJ 93 143B 3 -25,-2.8 -25,-1.7 -2,-0.5 2,-0.7 -0.958 6.0-165.6-116.4 115.4 31.7 -11.3 16.5 119 120 A L E -IJ 92 142B 1 23,-2.4 23,-1.9 -2,-0.5 2,-0.6 -0.913 19.2-150.3 -99.5 111.5 31.4 -14.1 13.9 120 121 A V E +IJ 91 141B 0 -29,-3.1 -30,-3.2 -2,-0.7 -29,-1.5 -0.769 20.4 173.0 -92.1 121.9 29.0 -16.7 15.3 121 122 A H E -IJ 89 140B 0 19,-2.5 19,-2.2 -2,-0.6 2,-0.3 -0.818 12.3-157.4-120.3 157.2 29.4 -20.4 14.5 122 123 A W E -IJ 88 139B 7 -34,-2.1 -34,-2.9 -2,-0.3 17,-0.2 -0.962 26.5-107.0-137.7 152.9 27.6 -23.5 15.8 123 124 A N > - 0 0 6 15,-2.3 3,-1.9 -2,-0.3 -36,-0.2 -0.703 22.0-155.5 -80.8 111.3 28.4 -27.2 15.9 124 125 A P G > S+ 0 0 29 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.603 84.6 79.6 -64.9 -10.5 26.3 -29.1 13.3 125 127 A K G 3 S+ 0 0 131 1,-0.3 -38,-0.0 2,-0.1 13,-0.0 0.774 85.3 64.2 -66.7 -20.3 26.6 -32.3 15.3 126 128 A Y G < S- 0 0 44 -3,-1.9 2,-2.6 1,-0.1 -1,-0.3 0.280 103.4-136.4 -84.3 10.3 23.8 -30.8 17.5 127 129 A N S < S+ 0 0 128 -3,-1.7 2,-0.3 4,-0.1 -1,-0.1 -0.219 74.1 33.4 69.0 -53.5 21.5 -30.9 14.4 128 130 A T S > S- 0 0 61 -2,-2.6 4,-2.2 -5,-0.1 3,-0.2 -0.930 77.9-118.6-132.3 160.8 19.9 -27.4 14.9 129 131 A F H > S+ 0 0 35 -2,-0.3 4,-1.8 1,-0.2 -1,-0.1 0.899 114.9 56.6 -62.1 -40.9 21.1 -24.0 16.2 130 132 A G H 4 S+ 0 0 36 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.848 108.4 46.3 -61.1 -35.2 18.5 -24.1 18.9 131 133 A E H >4 S+ 0 0 94 -3,-0.2 3,-1.8 1,-0.2 4,-0.3 0.913 107.3 57.1 -73.6 -40.8 19.8 -27.4 20.2 132 134 A A H >< S+ 0 0 0 -4,-2.2 3,-2.0 1,-0.3 6,-0.4 0.845 95.0 67.1 -58.0 -33.1 23.4 -26.2 20.0 133 135 A L T 3< S+ 0 0 35 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.741 96.3 56.6 -60.6 -21.5 22.5 -23.3 22.4 134 136 A K T < S+ 0 0 129 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.539 92.2 88.0 -89.3 -4.7 21.9 -25.8 25.1 135 137 A Q S X S- 0 0 68 -3,-2.0 3,-1.8 -4,-0.3 4,-0.3 -0.758 78.4-131.3 -99.5 142.9 25.4 -27.3 24.9 136 138 A P T 3 S+ 0 0 83 0, 0.0 58,-0.1 0, 0.0 -1,-0.1 0.755 114.0 27.2 -58.0 -25.2 28.5 -26.0 26.8 137 139 A D T 3 S+ 0 0 42 1,-0.1 -53,-0.1 -5,-0.1 69,-0.1 0.078 86.4 116.9-124.6 24.2 30.4 -26.0 23.5 138 140 A G S < S+ 0 0 0 -3,-1.8 -15,-2.3 -6,-0.4 2,-0.3 0.766 74.1 42.0 -64.0 -29.1 27.5 -25.5 21.1 139 141 A I E -Jk 122 205B 0 65,-2.5 67,-2.2 -4,-0.3 2,-0.4 -0.909 60.7-164.0-124.4 147.4 28.7 -22.2 19.7 140 142 A A E -Jk 121 206B 0 -19,-2.2 -19,-2.5 -2,-0.3 2,-0.5 -0.994 8.9-164.7-129.7 125.8 32.1 -20.8 18.7 141 143 A V E -Jk 120 207B 3 65,-1.9 67,-2.6 -2,-0.4 2,-0.7 -0.950 10.8-153.0-117.0 126.5 32.7 -17.1 18.3 142 144 A V E -Jk 119 208B 0 -23,-1.9 -23,-2.4 -2,-0.5 2,-0.5 -0.889 22.6-160.0 -93.6 115.1 35.7 -15.6 16.5 143 145 A G E -Jk 118 209B 0 65,-3.6 67,-2.7 -2,-0.7 2,-0.4 -0.872 12.3-179.1-104.0 132.0 36.1 -12.1 18.1 144 146 A I E -J 117 0B 1 -27,-2.5 -27,-3.7 -2,-0.5 2,-0.3 -0.996 17.8-138.2-133.5 135.7 38.1 -9.3 16.4 145 147 A F E -J 116 0B 1 -2,-0.4 69,-3.1 65,-0.3 2,-0.5 -0.651 11.5-141.5 -88.1 147.6 38.8 -5.8 17.6 146 148 A L E -Jl 115 214B 0 -31,-2.6 -32,-1.2 -2,-0.3 -31,-1.0 -0.931 19.1-173.2-112.1 129.6 38.6 -2.7 15.4 147 149 A K E - l 0 215B 105 67,-2.8 69,-2.5 -2,-0.5 2,-0.3 -0.905 32.1-102.4-119.6 149.5 41.3 -0.1 15.9 148 150 A I E S+ l 0 216B 59 -2,-0.3 69,-0.2 67,-0.2 2,-0.2 -0.549 73.5 98.3 -73.5 132.3 41.4 3.4 14.2 149 151 A G S S+ 0 0 15 67,-2.6 69,-0.3 -2,-0.3 2,-0.1 -0.744 71.0 1.8-174.2-135.5 44.0 3.5 11.4 150 152 A R S S- 0 0 196 -2,-0.2 -1,-0.1 1,-0.1 2,-0.0 -0.451 82.6 -91.7 -75.1 151.7 44.0 3.2 7.7 151 153 A E - 0 0 126 65,-0.2 2,-0.8 -2,-0.1 65,-0.1 -0.303 34.6-135.1 -60.4 138.4 40.7 2.7 5.8 152 154 A K >> - 0 0 44 1,-0.2 4,-1.0 65,-0.1 3,-0.6 -0.871 10.6-160.8-103.2 107.5 39.7 -0.9 5.2 153 155 A G H >> S+ 0 0 50 -2,-0.8 3,-0.9 1,-0.2 4,-0.7 0.883 89.8 52.4 -51.8 -46.4 38.5 -1.4 1.7 154 156 A E H >> S+ 0 0 80 1,-0.2 3,-0.8 2,-0.2 4,-0.6 0.853 103.9 57.7 -62.5 -33.0 36.7 -4.7 2.4 155 157 A F H <> S+ 0 0 0 -3,-0.6 4,-2.1 1,-0.2 3,-0.5 0.762 92.3 70.0 -69.5 -25.8 34.8 -3.1 5.3 156 158 A Q H X S+ 0 0 0 -4,-0.6 3,-1.6 -3,-0.5 4,-0.8 0.953 113.7 51.8 -67.5 -50.0 29.3 -3.6 4.5 159 161 A L H >< S+ 0 0 0 -4,-2.1 3,-0.6 1,-0.3 4,-0.4 0.840 103.7 58.7 -57.6 -35.4 29.2 0.2 5.2 160 162 A D H 3< S+ 0 0 94 -4,-3.1 3,-0.4 1,-0.2 -1,-0.3 0.726 103.5 53.8 -68.2 -17.6 27.7 0.9 1.8 161 163 A A H X< S+ 0 0 7 -3,-1.6 3,-1.9 -4,-0.5 4,-0.4 0.708 85.4 82.4 -90.1 -18.0 24.8 -1.4 2.5 162 164 A L G X< S+ 0 0 0 -4,-0.8 3,-1.1 -3,-0.6 -1,-0.2 0.708 76.5 71.0 -59.0 -25.8 23.8 0.3 5.8 163 165 A D G > S+ 0 0 94 -4,-0.4 3,-0.6 -3,-0.4 -1,-0.3 0.787 96.3 54.4 -63.0 -23.4 21.8 3.0 3.9 164 166 A K G < S+ 0 0 135 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.630 113.8 39.6 -83.6 -16.2 19.3 0.3 3.1 165 167 A I G < + 0 0 0 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 -0.252 68.8 142.3-128.8 50.1 18.8 -0.7 6.8 166 168 A K < + 0 0 47 -3,-0.6 62,-2.3 61,-0.1 2,-0.3 0.816 63.7 43.9 -61.0 -34.4 18.8 2.7 8.5 167 169 A T S > S- 0 0 19 60,-0.2 3,-2.1 -3,-0.1 -107,-0.3 -0.820 97.4 -78.5-118.3 160.9 16.1 1.7 11.1 168 170 A K T 3 S+ 0 0 78 62,-1.9 64,-0.4 -2,-0.3 -107,-0.2 -0.139 114.9 24.1 -52.8 127.6 15.1 -1.1 13.4 169 171 A G T 3 S+ 0 0 66 -109,-3.1 -1,-0.3 1,-0.3 2,-0.2 0.340 89.2 129.8 97.8 -8.4 13.4 -3.9 11.5 170 172 A K < + 0 0 73 -3,-2.1 -110,-2.3 -110,-0.4 -1,-0.3 -0.590 31.2 178.3 -81.0 151.0 14.9 -3.2 8.1 171 173 A E E -F 59 0B 136 -2,-0.2 -112,-0.2 -112,-0.2 -114,-0.0 -0.963 6.0-179.6-149.6 151.3 16.5 -5.9 6.1 172 174 A A E -F 58 0B 13 -114,-2.0 -114,-2.5 -2,-0.3 -7,-0.0 -0.990 38.1 -91.1-155.0 153.4 18.1 -6.2 2.7 173 175 A P E -F 57 0B 91 0, 0.0 2,-0.3 0, 0.0 -116,-0.3 -0.358 39.4-177.9 -63.1 138.7 19.8 -8.8 0.4 174 176 A F + 0 0 12 -118,-2.0 2,-0.2 -106,-0.1 3,-0.2 -0.865 14.1 172.2-142.5 101.6 23.6 -8.9 1.1 175 177 A N + 0 0 99 -2,-0.3 -122,-0.1 1,-0.2 -119,-0.1 -0.693 42.9 25.0-115.2 167.6 25.3 -11.4 -1.2 176 178 A H S S+ 0 0 146 -121,-0.4 2,-0.4 -124,-0.3 -123,-0.2 0.924 73.2 143.0 46.9 68.2 28.8 -12.5 -2.1 177 179 A F - 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