==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 07-MAY-09 3HDC . COMPND 2 MOLECULE: THIOREDOXIN FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACTER METALLIREDUCENS GS-15; . AUTHOR Z.ZHANG,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH . 150 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9115.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 95 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 12.7 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 1.3 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-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 . 17 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.7 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 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 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 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 20 A S 0 0 174 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 108.0 46.9 -18.5 24.0 2 21 A L - 0 0 166 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.717 360.0-119.1 -95.4 136.8 45.2 -16.9 21.0 3 22 A A - 0 0 94 -2,-0.4 -1,-0.1 1,-0.1 2,-0.0 -0.446 29.4-117.3 -72.4 145.0 46.4 -13.5 19.6 4 23 A P - 0 0 127 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.321 27.0-151.4 -74.9 162.6 43.9 -10.6 19.7 5 24 A G - 0 0 71 1,-0.1 2,-0.2 -2,-0.0 0, 0.0 -0.433 38.9 -54.6-115.8-164.2 42.7 -9.0 16.5 6 25 A K + 0 0 220 -2,-0.2 2,-0.3 2,-0.0 -1,-0.1 -0.566 59.4 174.9 -76.2 141.0 41.5 -5.5 15.5 7 26 A A - 0 0 96 -2,-0.2 2,-0.3 -3,-0.1 0, 0.0 -0.929 21.5-138.7-139.9 159.8 38.6 -4.1 17.6 8 27 A E - 0 0 193 -2,-0.3 2,-0.1 2,-0.0 -2,-0.0 -0.947 30.5-102.1-120.7 150.0 36.7 -0.9 17.9 9 28 A S - 0 0 101 -2,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.393 20.3-166.1 -64.9 141.2 35.5 0.9 21.1 10 29 A D + 0 0 167 -2,-0.1 -1,-0.1 2,-0.1 -2,-0.0 -0.028 61.5 94.9-111.9 29.3 31.9 0.6 22.1 11 30 A A S S- 0 0 61 100,-0.0 98,-0.1 98,-0.0 -2,-0.1 -0.936 74.0-123.5-116.2 141.7 32.1 3.4 24.6 12 31 A P - 0 0 77 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.288 45.7 -89.7 -70.4 172.3 31.2 7.1 24.0 13 32 A L + 0 0 140 2,-0.0 2,-0.3 -2,-0.0 98,-0.0 -0.593 38.3 176.2 -95.8 145.3 34.0 9.6 24.8 14 33 A V + 0 0 51 -2,-0.3 2,-0.4 6,-0.1 6,-0.1 -0.945 19.7 171.9-142.4 119.1 34.8 11.3 28.1 15 34 A R > - 0 0 166 -2,-0.3 3,-1.7 4,-0.3 112,-0.4 -0.986 36.4-123.7-139.3 129.9 38.0 13.5 27.9 16 35 A T T 3 S+ 0 0 80 -2,-0.4 112,-0.2 1,-0.2 3,-0.1 -0.488 105.2 31.4 -62.5 138.7 39.8 15.9 30.1 17 36 A G T 3 S+ 0 0 55 110,-3.2 2,-0.3 1,-0.3 -1,-0.2 0.376 107.8 88.3 91.7 -6.2 40.1 19.1 28.1 18 37 A A S < S- 0 0 35 -3,-1.7 109,-2.5 109,-0.3 -1,-0.3 -0.830 91.6 -78.0-122.3 162.8 36.9 18.6 26.2 19 38 A L B -A 126 0A 108 -2,-0.3 -4,-0.3 107,-0.2 107,-0.3 -0.310 56.3-107.6 -61.9 139.0 33.2 19.5 26.9 20 39 A A - 0 0 7 105,-3.0 2,-0.2 1,-0.1 -1,-0.1 -0.315 35.7 -94.9 -67.7 148.3 31.6 17.2 29.4 21 40 A P - 0 0 22 0, 0.0 -1,-0.1 0, 0.0 14,-0.1 -0.426 45.3-120.4 -59.8 128.3 28.9 14.7 28.5 22 41 A N + 0 0 93 -2,-0.2 2,-0.3 -3,-0.1 12,-0.0 -0.352 39.7 166.9 -66.8 150.0 25.5 16.1 28.9 23 42 A F - 0 0 12 2,-0.0 12,-1.8 -2,-0.0 2,-0.4 -0.973 24.2-160.9-159.8 157.4 23.0 14.5 31.3 24 43 A K E +B 34 0B 137 -2,-0.3 10,-0.2 10,-0.2 82,-0.1 -0.988 22.8 170.7-140.4 126.7 19.7 15.1 33.0 25 44 A L E -B 33 0B 13 8,-2.4 8,-2.7 -2,-0.4 2,-0.2 -0.950 35.4 -92.6-139.2 157.9 18.6 13.1 36.1 26 45 A P E -B 32 0B 56 0, 0.0 74,-1.7 0, 0.0 6,-0.2 -0.479 34.3-148.1 -72.9 136.5 16.0 13.1 38.8 27 46 A T > - 0 0 17 4,-3.5 3,-1.1 72,-0.2 72,-0.2 -0.177 39.4 -86.7 -83.1-173.9 16.6 14.8 42.1 28 47 A L T 3 S+ 0 0 72 70,-0.5 71,-0.1 1,-0.2 62,-0.0 0.737 129.7 50.7 -68.1 -25.6 15.2 13.8 45.5 29 48 A S T 3 S- 0 0 98 2,-0.1 -1,-0.2 0, 0.0 3,-0.1 0.346 121.1-105.5 -95.5 4.6 12.0 15.7 44.9 30 49 A G S < S+ 0 0 62 -3,-1.1 2,-0.3 1,-0.3 -2,-0.1 0.740 80.8 131.0 71.8 21.8 11.4 14.2 41.4 31 50 A E - 0 0 104 -6,-0.0 -4,-3.5 0, 0.0 2,-0.4 -0.681 57.9-119.7 -90.2 157.4 12.5 17.4 39.7 32 51 A N E -B 26 0B 79 -2,-0.3 2,-0.4 -6,-0.2 67,-0.0 -0.859 25.8-170.3-102.4 139.3 15.1 17.0 36.9 33 52 A K E -B 25 0B 30 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.3 -0.968 4.2-162.1-124.7 143.4 18.6 18.7 37.0 34 53 A S E -B 24 0B 27 -2,-0.4 4,-0.3 -10,-0.2 -10,-0.2 -0.821 27.5-128.4-119.5 159.8 21.0 18.8 34.1 35 54 A L S > S+ 0 0 1 -12,-1.8 3,-1.8 -2,-0.3 -1,-0.1 0.910 108.9 58.1 -66.6 -41.5 24.7 19.5 33.9 36 55 A A G > S+ 0 0 44 -13,-0.4 3,-1.8 1,-0.3 -1,-0.2 0.766 91.1 68.3 -64.0 -26.4 24.1 22.2 31.2 37 56 A Q G 3 S+ 0 0 101 1,-0.3 -1,-0.3 -3,-0.0 -2,-0.2 0.745 97.4 56.5 -67.4 -19.1 21.8 24.2 33.4 38 57 A Y G X S+ 0 0 31 -3,-1.8 3,-2.3 -4,-0.3 -1,-0.3 0.308 71.1 136.1 -94.8 8.9 24.9 25.0 35.5 39 58 A R T < + 0 0 97 -3,-1.8 85,-0.2 1,-0.3 84,-0.1 -0.317 67.6 42.3 -51.1 138.2 27.0 26.5 32.7 40 59 A G T 3 S+ 0 0 41 83,-2.3 2,-0.3 1,-0.4 -1,-0.3 0.180 107.3 77.0 100.6 -14.2 28.6 29.6 34.2 41 60 A K S < S- 0 0 77 -3,-2.3 2,-0.4 82,-0.2 -1,-0.4 -0.861 88.2-105.6-122.7 157.8 29.4 27.8 37.5 42 61 A I E -c 74 0C 1 31,-2.0 33,-2.8 -2,-0.3 2,-0.4 -0.724 41.5-161.3 -80.0 132.4 32.1 25.3 38.5 43 62 A V E -cD 75 121C 3 78,-2.7 78,-3.2 -2,-0.4 2,-0.7 -0.967 18.2-157.2-123.9 131.1 30.5 21.9 38.8 44 63 A L E -cD 76 120C 0 31,-3.1 33,-2.8 -2,-0.4 2,-0.9 -0.916 11.5-161.3 -99.8 110.0 31.7 18.8 40.6 45 64 A V E -cD 77 119C 0 74,-2.8 74,-2.7 -2,-0.7 2,-0.5 -0.833 19.5-175.5 -90.3 105.9 30.1 15.7 39.0 46 65 A N E -cD 78 118C 2 31,-2.6 33,-2.4 -2,-0.9 2,-0.5 -0.909 18.5-159.3-114.4 126.1 30.6 13.1 41.7 47 66 A F E +cD 79 117C 0 70,-3.1 70,-1.5 -2,-0.5 2,-0.3 -0.897 29.6 156.3-102.9 134.1 29.6 9.4 41.4 48 67 A W E -c 80 0C 1 31,-2.0 33,-2.2 -2,-0.5 2,-0.3 -0.946 32.6-149.8-152.7 161.2 29.2 7.7 44.8 49 68 A A > - 0 0 0 -2,-0.3 3,-1.4 31,-0.2 6,-0.2 -0.994 24.1-130.9-136.8 145.1 27.6 4.8 46.7 50 69 A S T 3 S+ 0 0 26 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.744 105.9 58.1 -65.9 -23.9 26.6 4.7 50.4 51 70 A W T 3 S+ 0 0 164 4,-0.0 -1,-0.3 5,-0.0 3,-0.1 0.577 84.1 93.1 -84.1 -9.2 28.4 1.4 50.9 52 71 A C X> - 0 0 9 -3,-1.4 4,-1.9 1,-0.2 3,-0.5 -0.766 64.7-154.0 -92.9 119.3 31.8 2.7 49.8 53 72 A P H 3> S+ 0 0 50 0, 0.0 4,-2.8 0, 0.0 -1,-0.2 0.822 94.4 54.5 -61.9 -34.9 33.8 4.0 52.8 54 73 A Y H 3> S+ 0 0 145 2,-0.2 4,-1.3 1,-0.2 81,-0.1 0.821 106.5 52.0 -70.8 -30.9 35.8 6.4 50.7 55 74 A C H <> S+ 0 0 0 -3,-0.5 4,-0.6 -6,-0.2 -1,-0.2 0.921 114.1 42.9 -63.5 -47.0 32.6 8.0 49.4 56 75 A R H >< S+ 0 0 106 -4,-1.9 3,-1.0 1,-0.2 -2,-0.2 0.926 111.3 55.9 -66.0 -42.2 31.4 8.5 52.9 57 76 A D H 3< S+ 0 0 114 -4,-2.8 4,-0.4 1,-0.3 -1,-0.2 0.794 105.8 49.9 -63.2 -32.8 34.8 9.7 54.1 58 77 A E H 3X S+ 0 0 6 -4,-1.3 4,-1.8 1,-0.2 79,-0.3 0.624 87.8 86.5 -84.7 -11.5 35.1 12.5 51.6 59 78 A X H S+ 0 0 71 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.924 110.4 47.5 -60.4 -42.0 32.5 16.4 55.1 61 80 A S H > S+ 0 0 3 -4,-0.4 4,-2.2 1,-0.2 -2,-0.2 0.885 112.2 50.1 -66.3 -36.0 35.4 18.0 53.2 62 81 A X H X S+ 0 0 1 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.876 109.4 51.7 -68.9 -35.5 33.2 18.5 50.1 63 82 A D H X S+ 0 0 25 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.931 110.6 47.5 -65.6 -43.9 30.5 20.1 52.2 64 83 A R H X S+ 0 0 116 -4,-2.2 4,-1.4 -5,-0.2 -2,-0.2 0.911 111.3 52.7 -63.0 -42.5 32.9 22.5 53.8 65 84 A L H X S+ 0 0 1 -4,-2.2 4,-0.8 -5,-0.2 3,-0.5 0.955 111.5 44.2 -57.0 -51.7 34.3 23.4 50.3 66 85 A V H >< S+ 0 0 18 -4,-2.5 3,-0.9 1,-0.2 8,-0.2 0.919 113.6 50.0 -62.8 -43.5 30.9 24.1 48.8 67 86 A K H 3< S+ 0 0 112 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.729 105.4 58.9 -69.8 -19.0 29.7 26.2 51.8 68 87 A S H 3< S+ 0 0 80 -4,-1.4 -1,-0.2 -3,-0.5 -2,-0.2 0.679 94.1 76.6 -83.0 -20.6 32.9 28.2 51.7 69 88 A F S << S- 0 0 13 -3,-0.9 3,-0.2 -4,-0.8 5,-0.1 -0.544 104.2 -81.0 -84.3 157.0 32.4 29.5 48.2 70 89 A P S > S- 0 0 78 0, 0.0 3,-2.8 0, 0.0 4,-0.5 -0.312 72.7 -73.9 -53.1 141.1 29.8 32.2 47.4 71 90 A K T 3 S- 0 0 214 1,-0.3 -4,-0.1 2,-0.1 -5,-0.0 -0.078 115.7 -1.7 -49.3 125.7 26.4 30.7 47.2 72 91 A G T 3 S+ 0 0 36 2,-0.3 -1,-0.3 -3,-0.2 3,-0.1 0.356 97.8 110.8 77.9 -4.4 25.9 28.7 44.1 73 92 A D S < S+ 0 0 43 -3,-2.8 -31,-2.0 1,-0.2 2,-0.5 0.798 83.9 38.1 -71.3 -31.3 29.4 29.4 42.6 74 93 A L E S-c 42 0C 5 -4,-0.5 2,-0.4 -8,-0.2 -2,-0.3 -0.995 79.1-167.5-119.8 127.0 30.4 25.8 43.1 75 94 A V E -c 43 0C 10 -33,-2.8 -31,-3.1 -2,-0.5 2,-0.5 -0.940 8.4-155.5-118.9 130.6 27.8 23.2 42.5 76 95 A V E -c 44 0C 1 -2,-0.4 21,-2.6 19,-0.4 2,-0.8 -0.936 2.7-166.7-104.1 124.1 28.0 19.5 43.5 77 96 A L E -ce 45 97C 0 -33,-2.8 -31,-2.6 -2,-0.5 2,-1.2 -0.913 12.0-165.2-105.9 100.4 26.0 17.0 41.4 78 97 A A E -ce 46 98C 0 19,-1.9 21,-2.1 -2,-0.8 2,-0.8 -0.732 3.6-164.9 -94.5 89.7 26.2 13.9 43.7 79 98 A V E -ce 47 99C 0 -33,-2.4 -31,-2.0 -2,-1.2 2,-0.4 -0.653 6.9-151.3 -83.7 106.8 25.0 11.1 41.4 80 99 A N E -ce 48 100C 0 19,-2.9 21,-1.4 -2,-0.8 -31,-0.2 -0.662 4.0-161.0 -80.1 133.3 24.3 8.1 43.5 81 100 A V + 0 0 28 -33,-2.2 -32,-0.1 -2,-0.4 -1,-0.1 0.393 49.7 114.3 -99.1 0.8 24.8 4.9 41.5 82 101 A E S S- 0 0 36 -34,-0.3 19,-0.2 1,-0.1 22,-0.1 -0.377 75.2-119.0 -78.7 152.6 22.8 2.5 43.6 83 102 A K S S+ 0 0 203 1,-0.2 2,-0.4 -2,-0.1 -1,-0.1 0.912 106.6 28.7 -55.1 -45.0 19.6 0.7 42.4 84 103 A R S S- 0 0 208 16,-0.0 -1,-0.2 18,-0.0 -2,-0.1 -0.966 96.2-112.7-116.4 135.5 17.7 2.4 45.2 85 104 A F - 0 0 14 -2,-0.4 2,-0.7 1,-0.1 5,-0.1 -0.458 38.9-106.1 -65.8 133.4 18.7 5.8 46.6 86 105 A P > - 0 0 19 0, 0.0 3,-1.9 0, 0.0 4,-0.4 -0.464 28.8-148.5 -66.7 107.1 19.9 5.4 50.2 87 106 A E G > S+ 0 0 99 -2,-0.7 3,-1.8 1,-0.3 4,-0.4 0.759 88.8 64.8 -49.1 -38.6 17.0 7.0 52.2 88 107 A K G > S+ 0 0 163 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.810 94.2 60.4 -58.7 -32.1 19.1 8.3 55.1 89 108 A Y G X S+ 0 0 44 -3,-1.9 3,-1.2 1,-0.2 -1,-0.3 0.597 83.9 80.7 -75.2 -8.8 20.9 10.7 52.8 90 109 A R G < S+ 0 0 112 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.2 0.802 99.4 39.7 -66.3 -25.2 17.6 12.4 51.9 91 110 A R G < S+ 0 0 173 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.2 0.174 82.8 131.7-111.8 19.8 17.9 14.4 55.2 92 111 A A < - 0 0 35 -3,-1.2 2,-1.7 1,-0.1 -3,-0.0 -0.569 58.8-134.4 -72.5 131.2 21.6 15.1 55.1 93 112 A P + 0 0 112 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.269 62.9 126.8 -80.7 51.1 22.3 18.8 55.9 94 113 A V - 0 0 41 -2,-1.7 2,-1.1 2,-0.1 -31,-0.0 -0.770 68.9-123.1-115.1 156.1 24.8 19.0 53.0 95 114 A S S S+ 0 0 51 -2,-0.3 -19,-0.4 2,-0.1 2,-0.4 -0.399 71.7 115.6 -92.9 55.8 25.1 21.4 50.1 96 115 A F - 0 0 18 -2,-1.1 2,-0.9 -21,-0.1 -19,-0.2 -0.931 65.8-130.7-118.6 149.6 25.0 18.7 47.4 97 116 A N E -e 77 0C 40 -21,-2.6 -19,-1.9 -2,-0.4 2,-0.3 -0.868 30.7-148.6 -95.2 102.8 22.4 18.1 44.8 98 117 A F E +e 78 0C 9 -2,-0.9 -70,-0.5 -21,-0.2 2,-0.3 -0.582 21.5 177.0 -77.8 132.7 21.7 14.5 45.1 99 118 A L E -e 79 0C 1 -21,-2.1 -19,-2.9 -2,-0.3 2,-0.4 -0.885 21.0-138.2-128.4 159.4 20.7 12.7 41.9 100 119 A S E -e 80 0C 26 -74,-1.7 2,-0.3 -2,-0.3 -19,-0.2 -0.948 3.8-161.9-117.9 145.9 19.9 9.1 41.1 101 120 A D > + 0 0 3 -21,-1.4 3,-1.5 -2,-0.4 6,-0.1 -0.616 21.0 167.1-121.5 68.5 21.1 7.2 37.9 102 121 A A T 3 S+ 0 0 84 -2,-0.3 -1,-0.1 1,-0.3 -21,-0.0 0.831 74.2 48.9 -60.9 -37.4 18.7 4.3 37.9 103 122 A T T 3 S- 0 0 104 -3,-0.1 -1,-0.3 1,-0.1 -20,-0.0 0.649 102.2-130.5 -75.1 -14.7 19.4 3.1 34.3 104 123 A G S <> S+ 0 0 24 -3,-1.5 4,-2.1 -22,-0.1 5,-0.2 0.394 73.6 121.1 81.6 -3.5 23.2 3.2 35.0 105 124 A Q H > + 0 0 99 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.852 66.7 48.0 -67.5 -40.4 23.6 5.2 31.8 106 125 A V H > S+ 0 0 7 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.936 112.3 49.3 -71.0 -41.6 25.2 8.4 33.1 107 126 A Q H 4>S+ 0 0 43 1,-0.2 5,-2.3 2,-0.2 4,-0.4 0.924 113.1 48.6 -59.0 -43.0 27.7 6.5 35.2 108 127 A Q H ><5S+ 0 0 138 -4,-2.1 3,-1.3 1,-0.2 -2,-0.2 0.919 108.0 53.2 -65.1 -42.3 28.6 4.4 32.1 109 128 A R H 3<5S+ 0 0 86 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.827 111.6 46.6 -64.4 -30.7 28.9 7.4 29.8 110 129 A Y T 3<5S- 0 0 3 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.492 106.9-128.9 -84.6 -3.0 31.4 8.9 32.3 111 130 A G T < 5 + 0 0 38 -3,-1.3 2,-1.9 -4,-0.4 -3,-0.2 0.820 49.9 161.5 58.7 31.9 33.3 5.6 32.5 112 131 A A < + 0 0 2 -5,-2.3 -1,-0.2 1,-0.2 5,-0.1 -0.439 9.7 143.9 -88.2 69.4 32.9 6.0 36.3 113 132 A N + 0 0 135 -2,-1.9 2,-0.3 -3,-0.1 -1,-0.2 0.317 58.7 57.7 -95.9 7.5 33.6 2.4 37.3 114 133 A R S S- 0 0 177 -3,-0.1 19,-0.2 -67,-0.0 -67,-0.1 -0.986 92.4 -98.6-131.3 144.9 35.5 3.2 40.5 115 134 A L S S+ 0 0 32 -2,-0.3 19,-0.2 17,-0.1 -61,-0.2 -0.921 94.5 27.3-127.9 146.4 34.0 5.2 43.3 116 135 A P S S+ 0 0 0 0, 0.0 17,-3.1 0, 0.0 2,-0.4 0.643 76.4 169.1 -71.6 157.1 34.1 7.9 44.3 117 136 A D E -DF 47 132C 5 -70,-1.5 -70,-3.1 15,-0.2 2,-0.4 -0.982 10.0-171.6-136.7 123.0 34.8 9.4 40.9 118 137 A T E -DF 46 131C 0 13,-2.6 13,-3.1 -2,-0.4 2,-0.5 -0.967 11.2-159.5-124.8 130.2 34.6 13.2 40.5 119 138 A F E -DF 45 130C 6 -74,-2.7 -74,-2.8 -2,-0.4 2,-0.8 -0.943 13.3-145.6-108.9 123.1 34.8 15.2 37.3 120 139 A I E -DF 44 129C 4 9,-2.9 8,-3.0 -2,-0.5 9,-1.1 -0.803 19.0-168.7 -90.8 111.4 35.6 18.9 37.8 121 140 A V E -DF 43 127C 1 -78,-3.2 -78,-2.7 -2,-0.8 6,-0.2 -0.896 11.3-140.3-104.9 124.7 33.7 20.8 35.1 122 141 A D > - 0 0 18 4,-2.7 3,-1.6 -2,-0.5 -81,-0.2 -0.056 34.1 -87.5 -77.7-178.5 34.6 24.4 34.5 123 142 A R T 3 S+ 0 0 77 26,-0.4 -83,-2.3 1,-0.3 -82,-0.2 0.724 128.1 48.9 -61.9 -27.3 32.4 27.4 33.8 124 143 A K T 3 S- 0 0 165 -85,-0.2 -1,-0.3 -84,-0.1 -85,-0.1 0.327 122.9-101.4 -95.9 4.7 32.4 26.7 30.1 125 144 A G S < S+ 0 0 0 -3,-1.6 -105,-3.0 1,-0.3 2,-0.3 0.468 73.8 140.9 93.4 3.2 31.7 23.1 30.5 126 145 A I B -A 19 0A 39 -107,-0.3 -4,-2.7 -109,-0.1 2,-0.8 -0.594 56.1-124.8 -79.8 133.4 35.2 21.6 30.0 127 146 A I E +F 121 0C 1 -109,-2.5 -110,-3.2 -112,-0.4 -109,-0.3 -0.697 32.3 178.9 -74.2 112.7 36.2 18.7 32.1 128 147 A R E - 0 0 97 -8,-3.0 2,-0.3 -2,-0.8 -1,-0.2 0.776 61.0 -2.5 -91.2 -26.5 39.4 20.1 33.7 129 148 A Q E -F 120 0C 89 -9,-1.1 -9,-2.9 -3,-0.1 2,-0.5 -0.972 52.7-142.2-160.7 147.2 40.2 17.1 35.8 130 149 A R E -F 119 0C 132 -2,-0.3 2,-0.6 -11,-0.2 -11,-0.2 -0.949 18.1-166.0-103.6 130.8 39.1 13.7 36.8 131 150 A V E -F 118 0C 17 -13,-3.1 -13,-2.6 -2,-0.5 2,-0.5 -0.949 4.4-163.9-117.4 110.5 39.7 12.8 40.5 132 151 A T E +F 117 0C 55 -2,-0.6 -15,-0.2 -15,-0.2 -17,-0.1 -0.819 55.0 12.9 -96.8 125.8 39.3 9.1 41.2 133 152 A G S S- 0 0 22 -17,-3.1 2,-0.3 -2,-0.5 -15,-0.1 -0.160 101.3 -45.2 100.4 168.7 39.0 8.2 44.8 134 153 A G + 0 0 40 -19,-0.2 2,-0.3 -2,-0.1 -79,-0.1 -0.569 60.8 170.7 -78.1 128.3 38.4 10.1 48.1 135 154 A I - 0 0 57 -2,-0.3 2,-1.1 -81,-0.1 -74,-0.1 -0.823 46.4 -95.1-128.3 170.2 40.4 13.3 48.5 136 155 A E > - 0 0 106 -2,-0.3 3,-1.6 1,-0.2 6,-0.2 -0.771 38.8-170.1 -85.6 98.6 40.4 16.1 51.0 137 156 A W T 3 S+ 0 0 0 -2,-1.1 -1,-0.2 -79,-0.3 -75,-0.1 0.659 81.6 51.8 -71.3 -14.7 38.2 18.6 49.0 138 157 A D T 3 S+ 0 0 47 4,-0.1 -1,-0.3 -3,-0.1 -2,-0.0 0.238 78.3 128.7-104.5 12.2 38.9 21.5 51.4 139 158 A A S X> S- 0 0 26 -3,-1.6 4,-2.5 1,-0.1 3,-0.6 -0.396 71.6-116.4 -64.7 145.0 42.7 21.1 51.2 140 159 A P H 3> S+ 0 0 115 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.868 114.5 52.9 -52.4 -41.5 44.4 24.4 50.4 141 160 A K H 3> S+ 0 0 181 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.859 111.3 47.0 -62.7 -36.1 45.8 23.0 47.1 142 161 A V H <> S+ 0 0 25 -3,-0.6 4,-2.6 -6,-0.2 5,-0.2 0.937 112.4 47.6 -71.6 -46.5 42.3 21.9 46.0 143 162 A V H X S+ 0 0 28 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.930 113.1 50.4 -61.1 -44.2 40.6 25.2 46.9 144 163 A S H X S+ 0 0 75 -4,-2.7 4,-1.6 -5,-0.3 -1,-0.2 0.924 109.3 51.1 -57.6 -46.3 43.4 27.1 45.1 145 164 A Y H < S+ 0 0 68 -4,-2.1 4,-0.4 1,-0.2 -2,-0.2 0.925 111.6 46.6 -59.0 -46.6 43.0 24.9 42.0 146 165 A L H >< S+ 0 0 0 -4,-2.6 3,-1.6 1,-0.2 4,-0.2 0.899 109.5 53.7 -63.9 -40.5 39.2 25.5 41.9 147 166 A K H >< S+ 0 0 126 -4,-2.6 3,-2.0 1,-0.3 -1,-0.2 0.835 96.8 67.0 -62.6 -28.9 39.7 29.3 42.4 148 167 A S T 3< S+ 0 0 73 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.670 100.5 50.0 -71.5 -8.2 42.1 29.2 39.4 149 168 A L T < 0 0 3 -3,-1.6 -26,-0.4 -4,-0.4 -1,-0.3 0.394 360.0 360.0-100.3 -5.0 38.9 28.4 37.4 150 169 A E < 0 0 132 -3,-2.0 -1,-0.2 -4,-0.2 -109,-0.0 -0.787 360.0 360.0 97.3 360.0 37.1 31.4 39.0