==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 26-APR-04 1T3B . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN DSBC; . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; . AUTHOR M.ZHANG,A.F.MONZINGO,L.SEGATORI,G.GEORGIOU,J.D.ROBERTUS . 209 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11135.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 145 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 1 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 . 22 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 57 27.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.9 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 1 1 1 0 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 3 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 D > 0 0 116 0, 0.0 4,-0.6 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -24.9 7.4 -9.1 62.7 2 3 A A T 4 + 0 0 98 1,-0.2 2,-2.5 2,-0.1 3,-0.3 0.995 360.0 56.0 -60.8 -70.7 5.8 -11.6 60.2 3 4 A A T 4 S+ 0 0 80 1,-0.2 -1,-0.2 2,-0.1 0, 0.0 -0.405 102.0 61.4 -67.4 76.7 3.5 -13.5 62.5 4 5 A I T >> S+ 0 0 6 -2,-2.5 3,-1.4 -3,-0.2 4,-1.2 0.134 75.4 66.5-156.3 -78.7 1.6 -10.4 63.7 5 6 A K H 3X S+ 0 0 43 -4,-0.6 4,-0.8 -3,-0.3 8,-0.1 0.434 93.4 75.5 -43.8 1.1 -0.4 -8.2 61.4 6 7 A R H 3> S+ 0 0 75 -2,-0.3 4,-2.0 -4,-0.2 -1,-0.3 0.947 99.0 35.5 -80.7 -57.2 -2.7 -11.2 60.8 7 8 A K H <4 S+ 0 0 54 -3,-1.4 -2,-0.2 1,-0.2 -1,-0.1 0.855 116.1 58.9 -65.7 -33.0 -4.6 -11.1 64.1 8 9 A L H ><>S+ 0 0 12 -4,-1.2 5,-1.0 1,-0.2 3,-0.6 0.853 102.9 50.0 -65.3 -35.3 -4.5 -7.3 64.0 9 10 A Q H ><5S+ 0 0 66 -4,-0.8 2,-2.2 1,-0.3 3,-1.5 0.956 106.3 59.4 -63.5 -45.6 -6.3 -7.3 60.6 10 11 A S T 3<5S+ 0 0 89 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.1 -0.282 104.5 50.2 -77.4 51.3 -8.7 -9.6 62.5 11 12 A F T < 5S- 0 0 62 -2,-2.2 -1,-0.3 -3,-0.6 -2,-0.1 0.040 122.5 -99.6-176.0 27.9 -9.3 -6.7 65.0 12 13 A N T < 5 + 0 0 88 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.897 69.6 152.5 39.4 64.4 -10.0 -3.9 62.5 13 14 A I < - 0 0 22 -5,-1.0 3,-0.3 -4,-0.3 -1,-0.2 -0.971 25.9-160.0-124.1 112.1 -6.5 -2.4 62.6 14 15 A S + 0 0 77 -2,-0.5 18,-0.4 1,-0.2 19,-0.2 0.213 60.9 16.2 -75.6-163.3 -5.4 -0.5 59.5 15 16 A N S S- 0 0 74 16,-0.2 2,-0.2 1,-0.1 -1,-0.2 0.425 80.0-161.7 -4.2 63.1 -2.0 0.5 58.0 16 17 A I + 0 0 38 -3,-0.3 2,-0.3 15,-0.1 15,-0.2 -0.424 17.6 171.5 -68.5 128.8 -0.1 -1.9 60.3 17 18 A V - 0 0 83 13,-0.4 13,-1.8 -2,-0.2 -1,-0.0 -0.901 17.2-151.1-144.4 111.2 3.6 -1.1 60.7 18 19 A I + 0 0 33 -2,-0.3 2,-0.3 11,-0.2 11,-0.2 -0.124 24.7 155.8 -74.5 171.6 5.9 -2.9 63.3 19 20 A K - 0 0 41 10,-0.0 2,-1.0 2,-0.0 9,-0.9 -0.994 44.6 -46.3-178.2-179.8 9.0 -1.4 65.0 20 21 A S B -A 27 0A 93 -2,-0.3 7,-0.1 7,-0.2 4,-0.1 -0.545 46.2-170.2 -73.9 96.3 11.6 -1.1 67.8 21 22 A S - 0 0 18 -2,-1.0 5,-0.2 5,-0.5 16,-0.0 -0.706 30.0-129.0 -85.7 133.6 9.8 -1.2 71.1 22 23 A P S S+ 0 0 89 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.396 97.0 73.5 -63.6 8.1 12.1 -0.3 74.0 23 24 A I S > S- 0 0 70 3,-0.1 3,-1.3 0, 0.0 -2,-0.2 -0.948 82.8-137.0-131.0 110.6 10.6 -3.5 75.5 24 25 A S T 3 S+ 0 0 109 -2,-0.5 3,-0.1 1,-0.2 -4,-0.0 0.019 90.7 43.7 -53.2 168.6 11.6 -6.9 74.1 25 26 A G T 3 S+ 0 0 36 1,-0.2 15,-3.5 14,-0.1 16,-0.4 0.250 113.8 71.4 73.8 -17.0 8.9 -9.5 73.5 26 27 A I E < - B 0 39A 26 -3,-1.3 -5,-0.5 13,-0.3 2,-0.4 -0.849 67.2-149.7-128.7 163.3 7.0 -6.5 72.1 27 28 A K E -AB 20 38A 9 11,-2.4 11,-1.8 -2,-0.3 2,-1.3 -0.984 29.0-115.4-139.1 125.5 7.1 -4.3 69.0 28 29 A T - 0 0 0 -9,-0.9 2,-1.4 -2,-0.4 9,-0.2 -0.383 35.5-159.1 -59.3 91.4 6.0 -0.7 68.7 29 30 A A - 0 0 1 -2,-1.3 7,-2.4 7,-0.5 2,-1.5 -0.583 5.3-162.5 -81.6 89.1 3.1 -1.2 66.3 30 31 A V E +D 35 0B 48 -13,-1.8 -13,-0.4 -2,-1.4 5,-0.2 -0.557 28.3 167.9 -72.7 95.4 2.5 2.2 64.6 31 32 A T E > -D 34 0B 12 3,-2.5 3,-0.7 -2,-1.5 -16,-0.2 -0.413 53.8-103.4-102.0 179.5 -1.0 1.5 63.4 32 33 A D T 3 S+ 0 0 62 -18,-0.4 -17,-0.1 1,-0.2 3,-0.1 0.348 123.7 56.8 -84.3 3.6 -3.7 3.6 61.9 33 34 A Q T 3 S- 0 0 69 1,-0.5 -1,-0.2 -19,-0.2 2,-0.2 0.414 126.7 -82.9-107.6 -6.9 -5.4 3.4 65.3 34 35 A G E < -D 31 0B 31 -3,-0.7 -3,-2.5 -5,-0.0 2,-1.6 -0.743 66.1 -37.1 132.9 179.6 -2.3 4.8 67.0 35 36 A I E S+D 30 0B 37 -5,-0.2 -5,-0.3 -2,-0.2 27,-0.1 -0.625 71.8 176.1 -81.1 90.4 1.1 3.8 68.3 36 37 A L - 0 0 6 -7,-2.4 -7,-0.5 -2,-1.6 2,-0.3 -0.116 24.9-133.8 -83.0-176.4 0.2 0.4 69.7 37 38 A Y E - C 0 46A 6 9,-0.8 9,-2.5 -9,-0.2 2,-0.3 -0.951 24.6-176.2-146.9 121.9 2.5 -2.2 71.4 38 39 A V E -BC 27 45A 4 -11,-1.8 -11,-2.4 -2,-0.3 7,-0.2 -0.900 25.7-107.5-127.4 153.9 2.3 -5.9 70.5 39 40 A S E -B 26 0A 13 5,-1.3 -13,-0.3 -2,-0.3 -14,-0.1 -0.400 26.6-122.3 -74.9 147.0 3.9 -9.2 71.6 40 41 A E S S+ 0 0 91 -15,-3.5 -1,-0.1 1,-0.2 -14,-0.1 0.926 121.4 48.9 -49.9 -42.7 6.4 -11.0 69.4 41 42 A D S S- 0 0 80 -16,-0.4 -1,-0.2 1,-0.0 -15,-0.1 0.957 106.8-133.8 -60.7 -58.4 3.8 -13.7 69.8 42 43 A G S S+ 0 0 23 2,-0.1 3,-0.1 -36,-0.0 -2,-0.1 0.811 73.7 106.1 102.3 40.5 0.8 -11.6 68.9 43 44 A K S S+ 0 0 78 1,-0.2 2,-0.4 -36,-0.0 -3,-0.0 0.394 72.1 58.6-124.1 -5.5 -1.8 -12.4 71.5 44 45 A Y - 0 0 179 -5,-0.0 -5,-1.3 2,-0.0 2,-0.4 -0.980 60.0-171.3-135.9 124.7 -1.6 -9.3 73.6 45 46 A L E -C 38 0A 74 -2,-0.4 2,-0.7 -7,-0.2 -7,-0.2 -0.923 14.0-151.0-116.7 136.2 -2.2 -5.6 72.5 46 47 A F E +C 37 0A 112 -9,-2.5 -9,-0.8 -2,-0.4 4,-0.1 -0.907 14.2 177.2-104.4 109.3 -1.5 -2.4 74.4 47 48 A E + 0 0 140 -2,-0.7 -1,-0.1 -11,-0.2 -11,-0.1 -0.180 62.7 81.2 -99.9 36.4 -4.0 0.2 73.3 48 49 A G S S- 0 0 53 -11,-0.1 2,-0.3 -13,-0.1 -13,-0.1 0.107 89.1 -84.6-110.8-134.2 -2.4 2.5 75.9 49 50 A K - 0 0 134 -2,-0.0 2,-0.4 12,-0.0 -13,-0.1 -0.890 29.9-146.2-151.5 113.4 0.7 4.7 76.1 50 51 A L + 0 0 55 -2,-0.3 11,-2.1 -4,-0.1 12,-0.5 -0.683 26.2 167.6 -88.3 128.5 4.2 3.5 77.0 51 52 A Y - 0 0 103 -2,-0.4 9,-0.2 9,-0.2 2,-0.2 -0.236 29.0-153.0-115.1-158.4 6.6 5.8 78.9 52 53 A E - 0 0 116 5,-0.1 7,-1.3 -2,-0.1 3,-0.2 -0.494 11.8-152.5 176.6 110.0 9.9 6.0 80.8 53 54 A L > + 0 0 101 5,-0.2 4,-1.4 1,-0.2 7,-0.1 0.603 28.9 169.4 -70.2 -11.1 10.3 8.7 83.4 54 55 A T T 4 - 0 0 54 1,-0.2 -1,-0.2 2,-0.2 -3,-0.0 -0.089 67.2 -61.7 38.7 -97.7 14.1 8.8 82.9 55 56 A N T 4 S+ 0 0 165 2,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.456 133.7 56.7-144.9 -38.5 14.9 11.9 84.9 56 57 A N T 4 S- 0 0 105 1,-0.3 -2,-0.2 3,-0.0 -3,-0.1 0.793 114.9 -93.6 -72.9 -29.3 13.1 14.8 83.3 57 58 A G S < S- 0 0 12 -4,-1.4 2,-2.5 -5,-0.1 -1,-0.3 -0.942 73.4 -8.8 147.1-168.9 9.7 13.1 83.6 58 59 A P - 0 0 80 0, 0.0 2,-0.7 0, 0.0 -5,-0.2 -0.340 65.1-176.6 -61.6 69.0 7.2 10.8 81.8 59 60 A V - 0 0 85 -2,-2.5 2,-0.2 -7,-1.3 -5,-0.1 -0.625 23.0-130.7 -78.4 113.9 8.8 10.9 78.4 60 61 A D > - 0 0 44 -2,-0.7 3,-1.7 -9,-0.2 4,-0.5 -0.420 3.8-141.6 -65.3 129.4 6.7 8.9 75.9 61 62 A V T >> S+ 0 0 27 -11,-2.1 3,-0.9 1,-0.3 4,-0.7 0.852 101.5 60.4 -59.3 -36.8 8.6 6.4 73.9 62 63 A A H 3> S+ 0 0 6 -12,-0.5 4,-2.7 1,-0.2 -1,-0.3 0.493 82.3 84.9 -70.6 -3.8 6.6 7.2 70.8 63 64 A G H <> S+ 0 0 25 -3,-1.7 4,-2.7 1,-0.2 -1,-0.2 0.976 97.4 38.7 -60.5 -50.7 7.8 10.8 71.1 64 65 A K H <> S+ 0 0 60 -3,-0.9 4,-1.4 -4,-0.5 -1,-0.2 0.767 112.3 56.8 -69.7 -27.4 10.9 9.6 69.2 65 66 A I H X S+ 0 0 39 -4,-0.7 4,-1.0 2,-0.2 -1,-0.2 0.907 111.8 44.9 -68.4 -38.6 8.8 7.4 66.9 66 67 A L H >X S+ 0 0 24 -4,-2.7 4,-1.9 2,-0.2 3,-0.8 0.957 106.3 57.2 -67.7 -54.9 6.8 10.5 66.0 67 68 A V H 3X S+ 0 0 13 -4,-2.7 4,-2.9 1,-0.3 5,-0.3 0.843 103.1 55.0 -47.1 -42.2 9.8 12.9 65.5 68 69 A D H 3X S+ 0 0 102 -4,-1.4 4,-2.7 1,-0.2 -1,-0.3 0.918 105.3 54.6 -58.6 -42.6 11.2 10.5 62.8 69 70 A K H << S+ 0 0 74 -4,-1.0 -2,-0.2 -3,-0.8 -1,-0.2 0.957 112.3 43.0 -53.2 -54.9 7.8 10.9 61.1 70 71 A L H >< S+ 0 0 3 -4,-1.9 3,-3.3 1,-0.2 4,-0.2 0.985 112.9 49.7 -55.9 -65.8 8.2 14.7 61.1 71 72 A N H >< S+ 0 0 65 -4,-2.9 3,-3.2 1,-0.3 -1,-0.2 0.860 97.0 72.2 -42.6 -40.3 11.8 14.8 60.1 72 73 A S T 3< S+ 0 0 80 -4,-2.7 -1,-0.3 -5,-0.3 3,-0.2 0.535 92.3 58.8 -57.2 -1.5 10.9 12.4 57.3 73 74 A Y T X> + 0 0 24 -3,-3.3 3,-2.8 1,-0.1 4,-0.8 0.387 66.2 123.7-107.1 -1.5 9.2 15.4 55.7 74 75 A K G X4 + 0 0 134 -3,-3.2 3,-1.0 1,-0.3 -1,-0.1 0.730 69.1 57.1 -26.0 -49.9 12.3 17.5 55.6 75 76 A D G 34 S+ 0 0 153 1,-0.2 -1,-0.3 -3,-0.2 -3,-0.1 0.248 106.6 50.0 -76.8 15.3 12.0 18.1 51.8 76 77 A E G <4 S+ 0 0 47 -3,-2.8 -1,-0.2 89,-0.0 -2,-0.2 0.432 89.6 99.7-123.8 -14.7 8.5 19.6 52.2 77 78 A M S << S- 0 0 15 -3,-1.0 2,-1.0 -4,-0.8 43,-0.2 -0.460 75.8-128.1 -75.7 145.5 9.5 22.0 54.9 78 79 A I E -E 119 0C 3 41,-1.7 41,-1.5 -2,-0.1 2,-0.2 -0.810 37.4-156.8 -98.0 93.9 10.2 25.6 54.0 79 80 A V E -E 118 0C 52 -2,-1.0 39,-0.2 39,-0.2 66,-0.1 -0.447 28.3-175.3 -81.7 145.5 13.6 26.1 55.5 80 81 A Y E -E 117 0C 23 37,-1.9 37,-1.2 -2,-0.2 -1,-0.1 -0.673 26.0-160.5-133.7 73.1 15.4 29.3 56.6 81 82 A P - 0 0 84 0, 0.0 2,-0.3 0, 0.0 34,-0.1 0.044 10.3-125.8 -52.7 161.6 18.9 28.1 57.7 82 83 A A > - 0 0 10 5,-0.1 3,-0.6 32,-0.1 30,-0.1 -0.883 32.7 -95.4-115.9 148.6 21.2 30.1 59.9 83 84 A K T 3 S- 0 0 104 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.769 114.5 -16.5 -18.3 -71.4 24.8 31.2 59.3 84 85 A N T 3 S- 0 0 126 27,-0.3 -1,-0.3 -3,-0.1 0, 0.0 -0.859 87.9-126.7-148.6 109.6 25.7 28.1 61.2 85 86 A E < + 0 0 96 -3,-0.6 30,-0.2 -2,-0.3 3,-0.1 -0.129 32.9 172.0 -58.8 145.0 23.1 26.4 63.4 86 87 A K S S+ 0 0 144 28,-3.9 2,-0.3 1,-0.3 29,-0.2 0.328 83.3 32.4-122.8 -15.3 23.2 25.5 67.0 87 88 A H E -f 115 0C 27 27,-2.4 29,-2.9 2,-0.0 -1,-0.3 -0.985 58.0-164.4-145.5 152.8 19.5 24.6 66.9 88 89 A V E +f 116 0C 30 -2,-0.3 2,-0.4 27,-0.2 29,-0.2 -0.740 20.6 176.0-141.1 87.9 17.0 23.2 64.3 89 90 A V E -f 117 0C 0 27,-1.2 29,-2.2 -2,-0.3 2,-0.5 -0.786 22.1-143.1-102.6 139.2 13.3 23.8 65.2 90 91 A T E -fG 118 185C 4 95,-2.1 95,-3.9 -2,-0.4 2,-0.4 -0.854 18.8-160.4 -97.9 127.3 10.3 22.9 63.2 91 92 A V E -fG 119 184C 1 27,-2.5 29,-2.3 -2,-0.5 2,-0.6 -0.908 13.3-143.2-113.6 132.0 7.4 25.3 63.4 92 93 A F E -fG 120 183C 0 91,-2.6 91,-1.1 -2,-0.4 2,-0.3 -0.827 36.3-179.5 -91.4 122.0 3.8 24.6 62.5 93 94 A M E -f 121 0C 0 27,-2.2 29,-2.1 -2,-0.6 2,-0.4 -0.874 27.1-157.5-130.8 157.5 2.5 27.8 61.0 94 95 A D > - 0 0 2 -2,-0.3 3,-0.9 27,-0.2 6,-0.1 -0.971 20.6-136.9-128.8 144.6 -0.6 29.4 59.5 95 96 A I T 3 S+ 0 0 23 -2,-0.4 -1,-0.1 1,-0.3 26,-0.0 0.635 102.1 54.6 -78.9 -12.9 -0.7 32.3 57.0 96 97 A T T 3 S+ 0 0 82 5,-0.0 2,-0.5 4,-0.0 -1,-0.3 -0.050 85.7 106.0-108.5 30.9 -3.6 34.0 58.7 97 98 A a X> - 0 0 9 -3,-0.9 4,-2.9 1,-0.1 3,-0.6 -0.935 59.4-151.2-120.6 115.1 -2.0 34.1 62.2 98 99 A H H 3> S+ 0 0 126 -2,-0.5 4,-2.7 1,-0.3 -1,-0.1 0.819 98.2 43.8 -45.9 -45.0 -0.6 37.3 63.7 99 100 A Y H 3> S+ 0 0 121 82,-0.3 4,-2.8 2,-0.2 -1,-0.3 0.780 110.6 53.2 -77.4 -28.7 2.1 35.6 65.8 100 101 A a H <> S+ 0 0 0 -3,-0.6 4,-2.1 81,-0.2 -2,-0.2 0.923 112.5 48.9 -68.0 -41.4 3.1 33.2 63.1 101 102 A H H X S+ 0 0 57 -4,-2.9 4,-1.9 2,-0.2 3,-0.3 0.972 111.6 46.7 -57.8 -56.2 3.5 36.4 61.1 102 103 A L H < S+ 0 0 44 -4,-2.7 4,-0.3 1,-0.3 -2,-0.2 0.904 109.8 53.6 -52.5 -48.7 5.5 38.1 63.8 103 104 A L H >< S+ 0 0 2 -4,-2.8 3,-1.3 1,-0.2 -1,-0.3 0.903 108.5 52.1 -54.2 -40.0 7.7 35.0 64.3 104 105 A H H >< S+ 0 0 22 -4,-2.1 3,-1.9 1,-0.3 4,-0.2 0.884 97.6 63.5 -65.6 -39.8 8.4 35.2 60.6 105 106 A Q T 3< S+ 0 0 124 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.509 105.6 50.5 -64.4 -0.1 9.4 38.9 60.7 106 107 A Q T <> + 0 0 30 -3,-1.3 4,-2.8 -4,-0.3 5,-0.3 0.116 64.2 116.5-126.5 22.5 12.3 37.7 62.9 107 108 A L H <> S+ 0 0 12 -3,-1.9 4,-3.9 1,-0.2 5,-0.3 0.901 79.3 58.5 -56.5 -38.9 13.8 34.8 61.0 108 109 A K H > S+ 0 0 52 -4,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.924 109.2 43.8 -55.4 -46.0 17.0 37.0 60.8 109 110 A E H > S+ 0 0 86 2,-0.2 4,-0.5 -3,-0.2 -2,-0.2 0.949 116.5 44.3 -65.1 -52.1 17.1 37.1 64.6 110 111 A Y H ><>S+ 0 0 1 -4,-2.8 5,-2.3 1,-0.2 3,-1.3 0.931 116.2 49.7 -58.2 -43.2 16.3 33.4 65.1 111 112 A N H ><5S+ 0 0 31 -4,-3.9 3,-1.7 -5,-0.3 -27,-0.3 0.922 108.7 52.2 -59.1 -45.3 18.8 32.8 62.3 112 113 A D H 3<5S+ 0 0 129 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.470 103.1 57.8 -72.9 -2.8 21.3 35.0 64.1 113 114 A L T <<5S- 0 0 55 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.244 126.1-100.9-105.6 8.6 20.9 33.1 67.3 114 115 A G T < 5S+ 0 0 3 -3,-1.7 -28,-3.9 1,-0.2 -27,-2.4 0.789 80.1 135.6 79.0 29.8 21.9 30.0 65.5 115 116 A I E < - f 0 87C 0 -5,-2.3 2,-0.6 -30,-0.2 -27,-0.2 -0.942 44.3-150.8-118.2 117.3 18.4 28.6 65.1 116 117 A T E - f 0 88C 3 -29,-2.9 -27,-1.2 -2,-0.5 2,-0.5 -0.736 14.8-148.5 -83.8 118.6 17.3 27.1 61.8 117 118 A V E -Ef 80 89C 1 -37,-1.2 -37,-1.9 -2,-0.6 2,-0.5 -0.782 14.2-173.2 -93.9 125.5 13.5 27.6 61.3 118 119 A R E -Ef 79 90C 33 -29,-2.2 -27,-2.5 -2,-0.5 2,-0.3 -0.959 13.1-145.9-120.9 116.0 11.7 24.9 59.3 119 120 A Y E +Ef 78 91C 0 -41,-1.5 -41,-1.7 -2,-0.5 2,-0.3 -0.650 18.1 178.3 -91.4 139.1 8.1 25.4 58.5 120 121 A L E - f 0 92C 0 -29,-2.3 -27,-2.2 -2,-0.3 2,-0.3 -0.863 36.6-107.6-122.5 153.7 5.4 22.8 58.2 121 122 A A E + f 0 93C 0 -2,-0.3 -27,-0.2 -29,-0.2 52,-0.2 -0.620 32.3 177.2 -91.0 148.5 1.9 23.9 57.4 122 123 A F - 0 0 8 -29,-2.1 2,-1.1 -2,-0.3 45,-0.1 -0.553 8.5-168.6-146.4 75.6 -1.0 23.9 59.8 123 124 A P - 0 0 2 0, 0.0 3,-0.5 0, 0.0 -29,-0.1 -0.563 6.2-169.0 -71.6 102.6 -4.2 25.3 58.3 124 125 A R S S+ 0 0 98 -2,-1.1 2,-2.6 1,-0.3 3,-0.1 0.912 77.3 61.4 -57.2 -54.2 -6.4 25.7 61.4 125 126 A A S > S- 0 0 79 1,-0.2 3,-0.6 2,-0.0 -1,-0.3 -0.153 118.6-101.4 -72.0 46.4 -9.8 26.4 59.8 126 127 A G T 3 - 0 0 26 -2,-2.6 -1,-0.2 -3,-0.5 6,-0.1 0.213 42.7 -69.9 57.2 176.6 -9.5 22.9 58.2 127 128 A M T 3 S+ 0 0 42 1,-0.2 2,-0.3 -3,-0.1 -1,-0.2 0.103 108.0 93.5 -89.0 21.2 -8.5 22.1 54.6 128 129 A N < + 0 0 154 -3,-0.6 2,-0.3 34,-0.1 -1,-0.2 -0.400 69.0 62.3-118.1 61.3 -11.7 23.6 53.3 129 130 A N S >> S- 0 0 52 -2,-0.3 4,-1.9 -3,-0.1 3,-1.3 -0.977 89.4 -91.3-171.2 160.0 -11.2 27.2 52.3 130 131 A Q H 3> S+ 0 0 148 -2,-0.3 4,-1.8 1,-0.3 5,-0.2 0.846 123.4 55.7 -41.4 -42.7 -9.3 29.6 50.1 131 132 A T H 3> S+ 0 0 28 1,-0.2 4,-1.4 2,-0.2 -1,-0.3 0.841 105.8 46.9 -62.6 -40.4 -6.7 29.8 52.9 132 133 A A H <> S+ 0 0 0 -3,-1.3 4,-0.9 1,-0.2 -1,-0.2 0.795 113.5 51.6 -73.8 -26.0 -6.0 26.1 53.0 133 134 A K H X S+ 0 0 33 -4,-1.9 4,-1.8 2,-0.2 28,-1.4 0.804 105.7 53.8 -79.0 -31.9 -5.8 26.1 49.2 134 135 A Q H X S+ 0 0 11 -4,-1.8 4,-2.7 -5,-0.3 -2,-0.2 0.872 106.9 51.8 -70.6 -36.7 -3.3 29.0 49.2 135 136 A M H X S+ 0 0 0 -4,-1.4 4,-2.7 2,-0.2 -1,-0.2 0.812 105.6 54.1 -70.6 -29.6 -1.0 27.2 51.5 136 137 A E H X S+ 0 0 9 -4,-0.9 4,-1.5 25,-0.2 -1,-0.2 0.954 110.1 48.4 -66.5 -46.0 -1.0 24.1 49.4 137 138 A A H >X S+ 0 0 5 -4,-1.8 4,-0.8 24,-0.2 3,-0.5 0.948 113.7 47.0 -55.9 -51.0 0.1 26.3 46.5 138 139 A I H >< S+ 0 0 2 -4,-2.7 3,-0.6 1,-0.2 10,-0.2 0.895 111.7 48.8 -59.4 -45.0 2.8 27.9 48.6 139 140 A W H 3< S+ 0 0 10 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.682 119.5 37.7 -71.4 -19.6 4.2 24.7 50.0 140 141 A T H << S+ 0 0 47 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.339 90.6 121.1-111.9 2.0 4.4 23.0 46.6 141 142 A A S << S- 0 0 37 -4,-0.8 -3,-0.1 -3,-0.6 4,-0.1 0.190 81.1 -97.9 -55.5-177.9 5.5 26.1 44.6 142 143 A K S S+ 0 0 201 1,-0.3 -1,-0.1 2,-0.1 -4,-0.0 0.753 118.5 13.5 -78.5 -24.1 8.7 26.2 42.5 143 144 A D S >> S- 0 0 95 -5,-0.1 4,-2.0 1,-0.1 3,-1.2 -0.658 72.3-168.5-151.5 83.3 10.5 28.1 45.4 144 145 A P H 3> S+ 0 0 34 0, 0.0 4,-3.3 0, 0.0 5,-0.3 0.742 84.5 62.1 -46.1 -34.1 8.4 27.9 48.6 145 146 A V H 3> S+ 0 0 44 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.913 108.9 41.1 -62.8 -42.4 10.6 30.5 50.4 146 147 A F H <> S+ 0 0 140 -3,-1.2 4,-2.5 2,-0.2 5,-0.2 0.943 116.3 49.8 -69.7 -47.3 9.6 33.1 47.8 147 148 A A H X S+ 0 0 21 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.910 118.0 39.7 -56.2 -46.4 6.0 32.0 47.8 148 149 A L H X S+ 0 0 0 -4,-3.3 4,-2.5 -10,-0.2 5,-0.2 0.905 111.2 55.6 -71.5 -45.8 5.9 32.1 51.6 149 150 A N H X S+ 0 0 45 -4,-2.9 4,-0.7 -5,-0.3 -2,-0.2 0.917 113.4 44.6 -54.0 -41.1 7.9 35.3 52.0 150 151 A E H <>S+ 0 0 47 -4,-2.5 5,-2.3 2,-0.2 3,-0.4 0.854 107.7 55.5 -71.6 -38.2 5.4 36.9 49.6 151 152 A A H ><5S+ 0 0 9 -4,-1.8 3,-1.2 1,-0.2 -1,-0.2 0.898 107.6 52.1 -61.1 -37.6 2.3 35.4 51.3 152 153 A E H 3<5S+ 0 0 18 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.739 104.8 54.9 -71.5 -21.7 3.5 36.9 54.5 153 154 A K T 3<5S- 0 0 156 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.462 129.8 -95.8 -89.0 -0.3 3.9 40.3 52.9 154 155 A G T < 5S+ 0 0 57 -3,-1.2 2,-1.3 -4,-0.3 -3,-0.2 0.292 89.5 122.6 106.5 -10.2 0.2 40.1 51.8 155 156 A N < - 0 0 87 -5,-2.3 -1,-0.1 -6,-0.1 -2,-0.1 -0.656 40.7-174.9 -88.2 87.2 0.7 38.7 48.3 156 157 A L - 0 0 72 -2,-1.3 2,-0.1 -5,-0.1 -8,-0.0 -0.461 35.9 -92.7 -79.4 154.3 -1.3 35.5 48.3 157 158 A P - 0 0 36 0, 0.0 -1,-0.1 0, 0.0 -20,-0.1 -0.462 26.8-148.6 -67.5 136.8 -1.2 33.3 45.2 158 159 A K S S+ 0 0 107 -2,-0.1 -2,-0.0 -3,-0.1 -24,-0.0 0.964 84.2 48.8 -69.3 -54.8 -4.0 34.0 42.8 159 160 A E S S- 0 0 106 -25,-0.0 2,-0.3 -22,-0.0 -22,-0.1 0.075 81.1-160.4 -69.2-166.1 -4.4 30.4 41.5 160 161 A V - 0 0 63 -23,-0.1 2,-0.2 -24,-0.1 -26,-0.2 -0.911 12.9-138.4-178.3 149.8 -4.6 27.6 44.0 161 162 A K - 0 0 70 -28,-1.4 -25,-0.2 -2,-0.3 -24,-0.2 -0.556 33.2 -95.2-110.5 174.4 -4.2 23.9 44.7 162 163 A T - 0 0 116 -2,-0.2 -29,-0.1 -26,-0.1 -34,-0.1 -0.808 50.5 -96.2 -96.2 127.4 -6.2 21.3 46.6 163 164 A P S S+ 0 0 20 0, 0.0 -1,-0.1 0, 0.0 -30,-0.1 -0.029 73.5 120.6 -40.0 131.7 -5.0 20.5 50.1 164 165 A N S > S+ 0 0 107 -3,-0.0 4,-2.0 0, 0.0 5,-0.1 0.172 75.7 31.8-159.1 -65.5 -2.7 17.4 50.2 165 166 A I H > S+ 0 0 37 2,-0.2 4,-2.3 1,-0.2 -44,-0.2 0.829 121.2 52.9 -76.3 -33.4 0.7 18.0 51.6 166 167 A V H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.858 108.2 53.4 -67.6 -31.9 -0.7 20.7 53.9 167 168 A K H > S+ 0 0 88 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.939 107.5 48.2 -66.9 -47.0 -3.1 18.0 55.0 168 169 A K H X S+ 0 0 69 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.890 113.8 48.1 -61.5 -37.4 -0.3 15.5 55.8 169 170 A H H X S+ 0 0 0 -4,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.873 111.2 52.1 -69.0 -37.1 1.4 18.3 57.7 170 171 A Y H >X S+ 0 0 55 -4,-2.3 4,-1.9 2,-0.2 3,-0.9 0.978 108.7 47.3 -61.7 -58.7 -1.8 19.1 59.5 171 172 A E H 3X S+ 0 0 92 -4,-2.7 4,-1.8 1,-0.3 -1,-0.2 0.838 110.5 53.3 -53.8 -36.8 -2.5 15.5 60.6 172 173 A L H 3X S+ 0 0 1 -4,-1.6 4,-1.2 -5,-0.3 -1,-0.3 0.808 105.9 55.7 -69.4 -28.6 1.1 15.2 61.9 173 174 A G H S+ 0 0 0 -4,-1.3 5,-2.6 -3,-0.9 4,-0.9 0.909 104.5 50.8 -69.7 -43.1 0.6 18.3 63.9 174 175 A I H ><5S+ 0 0 88 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.941 104.9 57.3 -60.2 -45.3 -2.5 16.9 65.7 175 176 A Q H 3<5S+ 0 0 95 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.880 108.3 48.2 -51.3 -39.1 -0.5 13.8 66.6 176 177 A F H 3<5S- 0 0 23 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.669 123.2-110.7 -75.6 -16.6 1.9 16.2 68.2 177 178 A G T <<5 + 0 0 40 -3,-1.6 2,-0.3 -4,-0.9 -3,-0.2 0.756 51.5 173.0 92.4 27.2 -0.9 17.9 70.0 178 179 A V < + 0 0 10 -5,-2.6 -1,-0.2 -8,-0.1 3,-0.1 -0.553 7.8 168.9 -71.1 129.8 -0.8 21.2 68.1 179 180 A R - 0 0 241 -2,-0.3 2,-0.3 1,-0.3 -1,-0.1 0.218 62.7 -6.0-126.1 12.1 -3.7 23.3 69.2 180 181 A G S S- 0 0 25 -88,-0.0 -1,-0.3 14,-0.0 -88,-0.1 -0.959 86.5 -47.9 175.9 177.7 -2.8 26.6 67.7 181 182 A T S S+ 0 0 18 -2,-0.3 -82,-0.3 -3,-0.1 -81,-0.2 -0.971 96.8 28.5-137.5 151.3 -0.1 28.5 65.9 182 183 A P + 0 0 2 0, 0.0 12,-0.4 0, 0.0 2,-0.4 0.559 69.8 171.2 -76.0 164.0 2.7 29.1 65.9 183 184 A S E -G 92 0C 5 -91,-1.1 -91,-2.6 10,-0.3 2,-0.5 -0.930 19.8-150.5-143.6 114.8 3.9 25.9 67.6 184 185 A I E -G 91 0C 1 10,-0.4 8,-1.8 -2,-0.4 2,-0.6 -0.763 5.1-158.5 -90.3 120.8 7.7 25.1 67.8 185 186 A V E -G 90 0C 2 -95,-3.9 -95,-2.1 -2,-0.5 6,-0.2 -0.883 20.7-129.1-102.8 119.6 8.7 21.4 67.8 186 187 A T > - 0 0 5 -2,-0.6 3,-1.3 -97,-0.2 -97,-0.1 -0.124 17.6-115.8 -62.3 159.1 12.1 20.9 69.3 187 188 A S T 3 S+ 0 0 67 1,-0.3 -1,-0.1 2,-0.1 -98,-0.1 0.662 117.5 60.4 -70.6 -15.6 14.8 18.8 67.5 188 189 A T T 3 S- 0 0 92 -121,-0.0 -1,-0.3 0, 0.0 -2,-0.1 -0.023 127.6-100.1 -99.0 26.7 14.6 16.4 70.4 189 190 A G S < S+ 0 0 14 -3,-1.3 -2,-0.1 -4,-0.1 -123,-0.0 0.337 82.9 132.9 73.9 -5.4 10.9 15.8 69.6 190 191 A E - 0 0 84 -5,-0.1 2,-0.1 1,-0.0 -1,-0.1 0.468 47.4-137.1 -58.5-152.8 9.7 18.1 72.4 191 192 A L + 0 0 60 -6,-0.2 -6,-0.2 -3,-0.0 -1,-0.0 -0.412 29.0 171.6-178.0 94.9 7.1 20.8 71.9 192 193 A I - 0 0 44 -8,-1.8 -8,-0.2 -2,-0.1 -7,-0.1 -0.058 32.2-170.9 -96.6 31.4 7.1 24.4 73.2 193 194 A G + 0 0 41 -9,-0.2 -10,-0.3 -10,-0.2 2,-0.2 0.120 44.3 60.8 -28.1 118.0 4.0 25.0 71.1 194 195 A G S S- 0 0 26 -12,-0.4 -10,-0.4 -14,-0.1 2,-0.1 -0.552 96.2 -56.6 136.4 159.1 3.2 28.8 71.2 195 196 A Y + 0 0 63 -2,-0.2 2,-0.3 -14,-0.2 -95,-0.1 -0.403 50.5 176.9 -68.9 144.9 5.0 31.9 70.1 196 197 A L - 0 0 39 -2,-0.1 -2,-0.1 3,-0.0 5,-0.0 -0.911 27.5-125.0-150.3 116.7 8.4 32.6 71.6 197 198 A K > - 0 0 120 -2,-0.3 4,-3.0 3,-0.1 5,-0.3 -0.074 40.5 -92.5 -56.1 161.3 10.6 35.5 70.7 198 199 A P H > S+ 0 0 14 0, 0.0 4,-1.8 0, 0.0 3,-0.4 0.923 123.0 42.4 -40.2 -75.2 14.1 34.8 69.5 199 200 A A H >> S+ 0 0 43 1,-0.3 4,-1.7 2,-0.2 3,-1.4 0.896 116.6 47.3 -38.0 -66.0 16.0 35.0 72.8 200 201 A D H 3> S+ 0 0 50 1,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.873 108.3 55.9 -47.8 -44.8 13.3 33.1 74.8 201 202 A L H 3X S+ 0 0 4 -4,-3.0 4,-1.0 -3,-0.4 -1,-0.3 0.854 106.3 53.7 -59.2 -32.3 13.2 30.4 72.1 202 203 A L H XX S+ 0 0 28 -4,-1.8 4,-2.8 -3,-1.4 3,-0.9 0.985 109.8 43.0 -66.0 -59.9 17.0 30.0 72.6 203 204 A R H 3X S+ 0 0 122 -4,-1.7 4,-3.5 1,-0.3 5,-0.4 0.964 109.0 57.7 -48.9 -62.7 16.9 29.4 76.3 204 205 A A H 3X S+ 0 0 27 -4,-2.1 4,-1.0 1,-0.3 -1,-0.3 0.791 113.8 42.1 -37.8 -36.2 13.9 27.1 76.1 205 206 A L H << S+ 0 0 12 -4,-1.0 -1,-0.3 -3,-0.9 -2,-0.2 0.899 117.5 44.0 -80.4 -45.6 16.1 25.0 73.8 206 207 A E H < S+ 0 0 103 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.916 110.9 54.4 -67.7 -44.6 19.3 25.3 75.7 207 208 A E H < S+ 0 0 139 -4,-3.5 2,-1.0 -5,-0.2 -1,-0.2 0.964 105.7 54.7 -53.8 -58.2 17.8 24.6 79.2 208 209 A T < 0 0 55 -4,-1.0 -1,-0.2 -5,-0.4 -152,-0.0 -0.696 360.0 360.0 -82.9 105.4 16.1 21.4 78.0 209 210 A A 0 0 126 -2,-1.0 -1,-0.1 -21,-0.0 -3,-0.1 -0.052 360.0 360.0 -72.5 360.0 18.9 19.2 76.7