==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-MAR-07 2P18 . COMPND 2 MOLECULE: GLYOXALASE II; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA INFANTUM; . AUTHOR J.TRINCAO,L.BARATA,S.NAJMUDIN,C.BONIFACIO,M.J.ROMAO . 283 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11411.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 212 74.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 16.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 24 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 25.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.1 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 2 0 2 1 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 1 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 . 1 2 0 2 2 1 0 1 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 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 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 1 A M 0 0 133 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -5.4 16.5 20.7 72.5 2 2 A R - 0 0 80 17,-0.1 2,-0.2 1,-0.0 240,-0.2 -0.689 360.0-152.1 -86.0 123.7 17.6 22.5 69.3 3 3 A N - 0 0 62 238,-3.4 2,-0.2 -2,-0.5 238,-0.1 -0.546 9.4-123.5 -92.3 157.0 20.4 25.1 69.8 4 4 A Y - 0 0 122 -2,-0.2 2,-0.3 14,-0.1 14,-0.2 -0.518 28.0-172.9 -79.1 161.0 21.4 28.3 68.0 5 5 A C E -A 17 0A 34 12,-1.2 12,-3.7 -2,-0.2 2,-0.5 -0.969 13.2-140.9-150.7 158.6 24.9 28.7 66.6 6 6 A T E -A 16 0A 58 -2,-0.3 2,-0.5 10,-0.3 10,-0.2 -0.970 5.2-163.8-124.5 123.5 26.8 31.6 65.0 7 7 A K E -A 15 0A 71 8,-2.7 8,-3.0 -2,-0.5 2,-0.4 -0.913 18.2-156.2 -99.0 128.0 29.3 31.5 62.1 8 8 A T E -A 14 0A 70 -2,-0.5 2,-0.7 6,-0.2 6,-0.3 -0.859 11.0-150.4-112.4 140.4 31.4 34.7 61.8 9 9 A F E >> -A 13 0A 2 4,-3.3 3,-1.8 -2,-0.4 4,-1.4 -0.881 58.5 -71.6-110.3 101.6 33.1 36.0 58.7 10 10 A G T 34 S- 0 0 42 -2,-0.7 -1,-0.1 138,-0.3 135,-0.0 -0.233 93.6 -46.2 45.7-132.8 36.3 37.9 59.8 11 11 A S T 34 S+ 0 0 107 1,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.223 127.8 84.0-102.5 9.1 35.2 41.2 61.5 12 12 A A T <4 S- 0 0 0 -3,-1.8 20,-1.4 1,-0.3 21,-0.8 0.939 98.6 -33.5 -86.0 -52.7 32.7 41.9 58.7 13 13 A F E < -AB 9 31A 1 -4,-1.4 -4,-3.3 18,-0.2 2,-0.3 -0.973 47.3-142.1-161.4 170.5 29.5 40.0 59.5 14 14 A S E -AB 8 30A 6 16,-1.9 16,-2.5 -2,-0.3 2,-0.5 -0.955 8.1-142.6-140.0 160.3 28.1 36.9 61.1 15 15 A V E -AB 7 29A 0 -8,-3.0 -8,-2.7 -2,-0.3 2,-0.5 -0.987 13.6-152.4-126.5 122.7 25.2 34.5 60.4 16 16 A T E -AB 6 28A 1 12,-2.8 12,-2.0 -2,-0.5 2,-0.7 -0.835 11.1-140.2 -96.9 124.7 23.2 33.0 63.3 17 17 A V E -AB 5 27A 0 -12,-3.7 -12,-1.2 -2,-0.5 10,-0.2 -0.763 21.2-169.2 -83.9 112.4 21.6 29.7 62.7 18 18 A V E - B 0 26A 4 8,-2.7 8,-2.6 -2,-0.7 2,-0.3 -0.892 15.1-140.5-109.5 106.8 18.1 29.8 64.4 19 19 A P E + B 0 25A 21 0, 0.0 2,-0.3 0, 0.0 6,-0.2 -0.525 30.1 177.6 -67.2 128.9 16.3 26.4 64.7 20 20 A T E > - B 0 24A 0 4,-2.0 4,-1.6 -2,-0.3 26,-0.1 -0.903 43.7 -8.0-132.5 158.6 12.6 26.9 63.9 21 21 A L T 4 S- 0 0 80 -2,-0.3 52,-0.0 1,-0.2 0, 0.0 -0.282 115.8 -43.6 54.1-135.2 9.5 24.7 63.7 22 22 A K T 4 S- 0 0 81 -3,-0.0 -1,-0.2 1,-0.0 0, 0.0 0.885 131.6 -10.5 -94.0 -47.4 10.5 21.0 63.9 23 23 A D T 4 S+ 0 0 59 -3,-0.1 180,-2.7 178,-0.1 -2,-0.2 0.158 101.2 119.5-140.5 16.4 13.5 20.8 61.6 24 24 A N E < -BC 20 202A 7 -4,-1.6 -4,-2.0 178,-0.2 2,-0.4 -0.455 48.0-145.8 -81.3 156.8 13.6 24.2 59.8 25 25 A F E -B 19 0A 2 176,-2.2 2,-0.3 -6,-0.2 130,-0.1 -1.000 14.0-178.0-119.9 130.1 16.4 26.7 59.9 26 26 A S E -B 18 0A 0 -8,-2.6 -8,-2.7 -2,-0.4 2,-0.3 -0.772 19.1-146.2-107.8 162.1 15.8 30.4 59.8 27 27 A Y E -BD 17 40A 2 13,-2.0 13,-2.9 -2,-0.3 2,-0.5 -0.975 13.2-150.5-133.7 149.1 18.9 32.8 59.9 28 28 A L E -BD 16 39A 0 -12,-2.0 -12,-2.8 -2,-0.3 2,-0.4 -0.973 14.3-157.7-117.0 115.5 19.8 36.2 61.2 29 29 A I E -BD 15 38A 1 9,-3.2 9,-2.2 -2,-0.5 2,-0.5 -0.764 8.5-166.3 -85.1 134.2 22.5 38.1 59.2 30 30 A N E -BD 14 37A 11 -16,-2.5 -16,-1.9 -2,-0.4 2,-0.8 -0.955 11.0-154.2-128.1 109.5 24.3 40.7 61.2 31 31 A D E >>> -BD 13 36A 0 5,-3.2 4,-1.6 -2,-0.5 5,-1.1 -0.782 7.5-167.2 -80.5 108.8 26.4 43.3 59.5 32 32 A H T 345S+ 0 0 63 -20,-1.4 -19,-0.2 -2,-0.8 -1,-0.1 0.669 80.9 62.2 -68.2 -21.8 29.0 44.3 62.1 33 33 A T T 345S+ 0 0 60 -21,-0.8 -1,-0.2 1,-0.2 -20,-0.1 0.746 125.3 12.4 -82.4 -22.9 30.2 47.4 60.2 34 34 A T T <45S- 0 0 46 -3,-0.6 -2,-0.2 2,-0.1 -1,-0.2 0.343 98.1-118.7-129.2 -3.8 26.8 49.2 60.3 35 35 A H T <5 + 0 0 91 -4,-1.6 26,-2.5 1,-0.2 2,-0.4 0.940 59.8 153.9 54.6 50.8 24.8 47.1 62.9 36 36 A T E < -De 31 61A 14 -5,-1.1 -5,-3.2 24,-0.2 2,-0.4 -0.915 27.6-157.0-109.4 137.0 22.2 46.2 60.3 37 37 A L E -De 30 62A 4 24,-3.4 26,-1.3 -2,-0.4 27,-1.1 -0.904 11.8-179.6-117.3 144.1 20.2 42.9 60.7 38 38 A A E -De 29 64A 0 -9,-2.2 -9,-3.2 -2,-0.4 2,-0.4 -0.993 15.3-145.0-137.6 144.9 18.4 40.8 58.2 39 39 A A E -De 28 65A 0 25,-2.2 27,-3.0 -2,-0.3 2,-0.4 -0.874 9.0-152.4-110.3 144.2 16.4 37.6 58.6 40 40 A V E -De 27 66A 1 -13,-2.9 -13,-2.0 -2,-0.4 27,-0.2 -0.959 69.6 -2.2-117.5 131.2 16.3 34.6 56.2 41 41 A D S S- 0 0 2 25,-2.8 2,-0.6 -2,-0.4 34,-0.2 0.944 73.8-168.7 58.9 60.3 13.3 32.2 55.8 42 42 A V + 0 0 0 32,-0.3 35,-2.3 24,-0.2 36,-0.6 -0.669 10.1 176.1 -84.1 118.7 11.0 33.5 58.5 43 43 A N - 0 0 1 -2,-0.6 30,-0.1 33,-0.3 3,-0.1 -0.340 52.0 -71.7-108.4-166.6 8.1 31.1 59.2 44 44 A A S S+ 0 0 58 28,-0.3 2,-1.2 1,-0.2 3,-0.3 0.778 126.1 64.2 -60.9 -27.9 5.3 31.0 61.7 45 45 A D + 0 0 58 1,-0.2 -2,-0.3 2,-0.1 -1,-0.2 -0.624 63.7 132.8 -94.9 70.1 7.8 30.2 64.5 46 46 A Y >> + 0 0 19 -2,-1.2 3,-1.6 1,-0.1 4,-1.1 0.616 41.4 89.6 -98.4 -12.9 9.7 33.5 64.3 47 47 A K H 3> S+ 0 0 136 -3,-0.3 4,-2.8 1,-0.3 5,-0.2 0.823 77.5 65.6 -58.1 -34.8 9.9 34.4 68.0 48 48 A P H 3> S+ 0 0 38 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.797 98.2 55.4 -57.9 -28.7 13.3 32.5 68.4 49 49 A I H <> S+ 0 0 0 -3,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.948 111.2 43.9 -63.9 -49.4 14.9 35.1 66.0 50 50 A L H X S+ 0 0 35 -4,-1.1 4,-1.4 2,-0.2 -1,-0.2 0.886 110.3 55.2 -61.0 -41.6 13.6 37.9 68.4 51 51 A T H X S+ 0 0 98 -4,-2.8 4,-2.7 1,-0.2 5,-0.3 0.912 107.3 51.0 -60.4 -41.7 14.7 35.9 71.5 52 52 A Y H X>S+ 0 0 25 -4,-1.9 4,-3.4 1,-0.2 5,-0.7 0.930 108.7 50.6 -60.9 -48.0 18.2 35.7 70.0 53 53 A I H <5S+ 0 0 33 -4,-2.0 4,-0.4 3,-0.2 -1,-0.2 0.763 112.3 47.3 -58.5 -27.7 18.4 39.5 69.4 54 54 A E H <5S+ 0 0 86 -4,-1.4 -2,-0.2 -3,-0.3 -3,-0.2 0.974 118.7 37.3-103.8 -36.9 17.3 40.3 72.9 55 55 A E H <5S+ 0 0 80 -4,-2.7 -2,-0.2 2,-0.1 -3,-0.2 0.969 132.7 24.7 -50.5 -62.5 19.7 37.9 74.8 56 56 A H T <5 0 0 94 -4,-3.4 -3,-0.2 -5,-0.3 -2,-0.1 0.878 360.0 360.0 -88.7 -34.3 22.7 38.4 72.4 57 57 A L < 0 0 52 -5,-0.7 -3,-0.2 -4,-0.4 -1,-0.2 0.672 360.0 360.0 -95.8 360.0 22.5 41.7 70.6 58 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 59 66 A T 0 0 139 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 136.6 21.3 50.7 68.4 60 67 A Y - 0 0 95 -24,-0.0 2,-0.5 2,-0.0 -24,-0.2 -0.758 360.0-137.6-107.2 154.8 20.7 48.0 65.5 61 68 A T E -e 36 0A 77 -26,-2.5 -24,-3.4 -2,-0.3 2,-1.1 -0.966 6.5-162.0-116.7 116.9 18.6 48.4 62.3 62 69 A F E +e 37 0A 23 -2,-0.5 -24,-0.2 -26,-0.2 -26,-0.1 -0.731 32.5 152.1 -98.8 88.8 16.5 45.3 61.4 63 70 A S E + 0 0 23 -26,-1.3 31,-3.1 -2,-1.1 2,-0.4 0.712 42.6 43.5 -98.1 -26.9 15.9 46.3 57.8 64 71 A T E -ef 38 94A 4 -27,-1.1 -25,-2.2 29,-0.2 2,-0.4 -0.951 42.6-167.6-136.5 139.2 15.4 43.2 55.6 65 72 A I E -ef 39 95A 0 29,-3.1 31,-3.4 -2,-0.4 2,-0.4 -1.000 18.2-165.1-117.1 133.3 13.6 39.9 55.4 66 73 A L E -ef 40 96A 1 -27,-3.0 -25,-2.8 -2,-0.4 2,-0.5 -0.965 3.5-163.6-120.6 131.9 14.7 37.4 52.6 67 74 A S E - f 0 97A 0 29,-2.8 31,-0.6 -2,-0.4 8,-0.1 -0.954 11.4-161.0-115.3 126.5 12.8 34.4 51.5 68 75 A T S S- 0 0 0 -2,-0.5 68,-2.4 1,-0.2 2,-0.3 0.825 77.0 -9.6 -70.5 -32.1 14.4 31.6 49.5 69 76 A H S S- 0 0 0 66,-0.2 -1,-0.2 2,-0.2 5,-0.1 -0.968 70.4-100.4-163.0 169.8 11.0 30.3 48.3 70 77 A K S S+ 0 0 69 -2,-0.3 5,-0.2 -3,-0.1 4,-0.1 0.622 70.5 123.2 -74.1 -19.3 7.2 30.5 48.8 71 78 A H S >> S- 0 0 38 1,-0.1 3,-2.4 3,-0.1 4,-1.3 -0.144 71.0-120.4 -54.6 144.4 6.7 27.4 51.0 72 79 A W H 3> S+ 0 0 170 1,-0.3 4,-2.3 2,-0.2 -28,-0.3 0.755 110.4 63.7 -62.2 -29.3 5.0 28.4 54.3 73 80 A D H 34 S+ 0 0 40 1,-0.2 -1,-0.3 2,-0.2 -30,-0.2 0.463 115.5 32.9 -75.3 1.1 7.8 27.0 56.4 74 81 A H H <4 S+ 0 0 0 -3,-2.4 -32,-0.3 -32,-0.1 -2,-0.2 0.529 133.3 25.2-125.8 -16.1 10.0 29.7 54.8 75 82 A S H >< S+ 0 0 1 -4,-1.3 3,-1.9 -5,-0.2 4,-0.4 0.461 87.1 101.0-123.8 -10.3 7.6 32.6 54.2 76 83 A G T 3< S+ 0 0 6 -4,-2.3 -33,-0.3 -5,-0.3 4,-0.2 0.501 87.6 45.4 -62.5 -5.9 4.8 32.1 56.8 77 84 A G T 3> S+ 0 0 0 -35,-2.3 4,-3.1 -5,-0.1 5,-0.4 0.405 83.0 97.6-114.3 -2.6 6.3 34.8 59.2 78 85 A N H <> S+ 0 0 0 -3,-1.9 4,-2.7 -36,-0.6 5,-0.2 0.935 88.5 39.9 -50.5 -59.6 7.0 37.5 56.7 79 86 A A H > S+ 0 0 64 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.904 119.9 46.3 -58.7 -45.1 3.9 39.6 57.2 80 87 A K H > S+ 0 0 124 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.911 114.9 44.2 -69.3 -46.1 3.9 39.1 61.0 81 88 A L H < S+ 0 0 0 -4,-3.1 4,-0.5 2,-0.2 -2,-0.2 0.920 112.8 53.1 -65.9 -42.5 7.6 39.8 61.6 82 89 A K H >X S+ 0 0 39 -4,-2.7 4,-1.7 -5,-0.4 3,-1.1 0.914 109.1 49.6 -56.9 -43.4 7.4 42.8 59.3 83 90 A A H 3X S+ 0 0 57 -4,-2.2 4,-1.9 1,-0.2 3,-0.3 0.922 110.8 51.4 -59.5 -42.5 4.4 44.2 61.3 84 91 A E H 3< S+ 0 0 68 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.600 113.1 44.2 -48.6 -25.5 6.4 43.7 64.6 85 92 A L H <4 S+ 0 0 4 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.469 107.9 52.1-155.7 -45.6 9.2 45.4 63.4 86 93 A E H < S+ 0 0 94 -4,-1.7 -2,-0.2 -3,-0.3 -3,-0.2 0.744 110.1 54.7 -75.6 -33.9 7.7 48.5 61.8 87 94 A A S < S+ 0 0 92 -4,-1.9 -2,-0.3 -5,-0.2 -3,-0.1 0.805 115.0 38.6 -69.0 -30.9 5.8 48.9 65.1 88 95 A M 0 0 126 -5,-0.2 -1,-0.2 0, 0.0 -2,-0.2 0.470 360.0 360.0 -99.8 -2.7 9.1 48.9 67.0 89 96 A N 0 0 89 -4,-0.2 -3,-0.2 -28,-0.0 -2,-0.1 0.293 360.0 360.0-138.6 360.0 11.1 50.9 64.3 90 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 91 99 A V 0 0 38 0, 0.0 2,-0.1 0, 0.0 -28,-0.1 0.000 360.0 360.0 360.0 141.3 11.7 49.8 59.2 92 100 A P - 0 0 113 0, 0.0 2,-0.6 0, 0.0 -6,-0.0 0.190 360.0-156.1 -65.5 124.2 11.2 50.6 56.4 93 101 A V - 0 0 5 -11,-0.1 2,-0.5 -2,-0.1 -29,-0.2 -0.701 3.8-154.3 -88.0 120.7 11.3 46.8 56.3 94 102 A V E -f 64 0A 28 -31,-3.1 -29,-3.1 -2,-0.6 2,-0.6 -0.809 2.0-157.7 -96.7 131.7 12.2 45.3 53.0 95 103 A V E -f 65 0A 0 -2,-0.5 12,-2.9 -31,-0.2 13,-2.6 -0.941 10.9-162.1-112.3 113.9 10.9 41.8 52.1 96 104 A V E +fg 66 108A 0 -31,-3.4 -29,-2.8 -2,-0.6 2,-0.3 -0.765 20.3 151.5 -98.8 134.2 13.0 40.2 49.4 97 105 A G E -fg 67 109A 0 11,-1.8 13,-2.4 -2,-0.4 2,-0.1 -0.995 51.6 -81.1-156.3 156.0 11.7 37.2 47.4 98 106 A G E > > - g 0 110A 2 -31,-0.6 3,-1.9 -2,-0.3 5,-0.5 -0.393 39.7-131.7 -57.7 129.5 12.1 35.5 44.0 99 107 A A G > 5S+ 0 0 22 11,-2.8 3,-0.6 1,-0.3 -1,-0.1 0.797 103.5 50.1 -53.1 -35.8 9.9 37.3 41.4 100 108 A N G 3 5S+ 0 0 103 10,-0.3 -1,-0.3 1,-0.2 35,-0.1 0.385 100.4 63.1 -92.7 4.0 8.4 34.1 40.1 101 109 A D G < 5S- 0 0 6 -3,-1.9 -1,-0.2 33,-0.4 -2,-0.2 0.470 90.8-138.6-101.9 -4.8 7.4 32.6 43.5 102 110 A S T < 5 - 0 0 111 -3,-0.6 -3,-0.1 -4,-0.5 -2,-0.1 0.935 29.4-156.3 47.2 57.0 4.9 35.4 44.5 103 111 A I > < - 0 0 10 -5,-0.5 3,-2.0 1,-0.1 -1,-0.2 -0.414 22.1 -95.5 -75.0 134.1 6.3 35.3 48.0 104 112 A P T 3 S- 0 0 43 0, 0.0 -1,-0.1 0, 0.0 -27,-0.1 -0.251 104.4 -0.4 -46.4 126.9 3.9 36.6 50.8 105 113 A A T 3 S+ 0 0 43 1,-0.2 -10,-0.2 -3,-0.1 -2,-0.1 0.494 88.0 166.1 73.5 9.9 4.6 40.2 51.7 106 114 A V < + 0 0 42 -3,-2.0 -1,-0.2 1,-0.1 -10,-0.2 -0.294 17.9 168.2 -62.2 134.3 7.4 40.7 49.1 107 115 A T S S+ 0 0 71 -12,-2.9 -11,-0.2 1,-0.2 -1,-0.1 0.485 74.3 48.0-117.7 -16.9 8.4 44.3 48.4 108 116 A K E S-g 96 0A 79 -13,-2.6 -11,-1.8 2,-0.0 2,-0.2 -0.776 72.8-165.8-124.8 84.2 11.6 43.5 46.5 109 117 A P E -g 97 0A 68 0, 0.0 2,-0.3 0, 0.0 -11,-0.2 -0.545 18.4-160.6 -69.7 136.2 11.0 40.8 43.8 110 118 A V E -g 98 0A 4 -13,-2.4 -11,-2.8 -2,-0.2 -10,-0.3 -0.898 18.3-174.7-125.9 156.2 14.4 39.5 42.6 111 119 A R > - 0 0 125 -2,-0.3 3,-2.4 -13,-0.2 14,-0.2 -0.870 50.8 -52.5-138.1 166.5 15.8 37.7 39.6 112 120 A E T 3 S+ 0 0 87 -2,-0.3 14,-0.2 1,-0.3 3,-0.1 -0.066 124.2 17.4 -47.5 131.3 19.3 36.2 38.7 113 121 A G T 3 S+ 0 0 47 12,-2.6 -1,-0.3 1,-0.3 13,-0.1 0.248 90.6 132.3 91.6 -17.2 22.1 38.8 39.1 114 122 A D < - 0 0 60 -3,-2.4 11,-2.6 11,-0.1 2,-0.3 -0.352 38.4-161.8 -61.2 148.3 20.0 41.2 41.2 115 123 A R E -H 124 0B 159 9,-0.2 2,-0.3 -3,-0.1 9,-0.2 -0.987 10.1-173.0-130.0 147.9 21.8 42.5 44.3 116 124 A V E -H 123 0B 15 7,-2.0 7,-2.5 -2,-0.3 2,-0.4 -0.961 22.8-123.6-131.5 153.5 20.4 44.1 47.5 117 125 A Q E -H 122 0B 95 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.774 15.1-170.1 -96.4 141.3 22.3 45.7 50.3 118 126 A V E > S-H 121 0B 0 3,-2.1 3,-2.2 -2,-0.4 2,-0.4 -0.904 77.3 -54.5-121.7 98.5 22.0 44.7 53.9 119 127 A G T 3 S- 0 0 26 -2,-0.4 -82,-0.0 1,-0.3 -87,-0.0 -0.580 121.2 -23.7 62.6-124.0 24.0 47.5 55.6 120 128 A D T 3 S+ 0 0 71 -2,-0.4 -1,-0.3 -3,-0.1 24,-0.2 0.464 118.8 104.8 -93.0 -2.2 27.3 47.4 53.7 121 129 A L E < -H 118 0B 0 -3,-2.2 -3,-2.1 21,-0.2 2,-0.4 -0.524 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0.846 99.0 64.5 -60.2 -35.8 30.1 19.9 49.8 253 261 A K H 3< S+ 0 0 27 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.661 113.6 33.8 -63.3 -16.2 32.2 19.3 46.7 254 262 A R H <4 S+ 0 0 74 -3,-1.6 -2,-0.2 -4,-0.3 -1,-0.2 0.798 128.1 32.5 -98.0 -46.0 33.4 16.2 48.4 255 263 A Q H < S+ 0 0 0 -4,-2.6 2,-0.9 1,-0.1 -3,-0.2 0.623 99.2 80.9 -94.7 -13.2 30.4 14.9 50.4 256 264 A N X - 0 0 0 -4,-2.6 4,-2.0 -5,-0.3 -94,-0.1 -0.813 52.1-174.5-103.5 101.3 27.4 16.0 48.2 257 265 A L T 4 S+ 0 0 0 -2,-0.9 4,-0.4 -96,-0.4 -1,-0.2 0.787 84.9 54.4 -66.1 -30.0 26.9 13.5 45.4 258 266 A F T >4 S+ 0 0 6 2,-0.2 3,-1.0 1,-0.2 -1,-0.2 0.914 108.9 47.4 -69.8 -43.0 24.2 15.7 43.9 259 267 A L G >4 S+ 0 0 0 1,-0.2 3,-2.1 -7,-0.2 -2,-0.2 0.881 104.0 63.3 -61.9 -36.5 26.4 18.7 43.7 260 268 A R G >< S+ 0 0 31 -4,-2.0 3,-2.4 1,-0.3 6,-0.3 0.642 78.3 83.3 -69.8 -12.4 29.2 16.5 42.2 261 269 A V G < S+ 0 0 5 -3,-1.0 -1,-0.3 -4,-0.4 -2,-0.2 0.776 82.3 66.1 -55.3 -23.4 26.9 15.9 39.2 262 270 A A G < S+ 0 0 9 -3,-2.1 -1,-0.3 -4,-0.2 -2,-0.2 0.558 85.4 82.1 -77.1 -4.5 28.4 19.3 38.1 263 271 A D S X> S- 0 0 39 -3,-2.4 4,-2.0 1,-0.1 3,-1.0 -0.882 70.2-155.9-102.6 109.8 31.9 17.5 37.8 264 272 A P H 3> S+ 0 0 102 0, 0.0 4,-2.4 0, 0.0 -1,-0.1 0.810 94.1 56.0 -55.3 -33.6 32.1 15.7 34.5 265 273 A A H 3> S+ 0 0 66 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.841 107.7 47.8 -66.7 -35.2 34.8 13.3 35.9 266 274 A F H <> S+ 0 0 7 -3,-1.0 4,-2.3 -6,-0.3 -1,-0.2 0.866 108.8 53.8 -71.5 -39.5 32.4 12.3 38.7 267 275 A V H X>S+ 0 0 18 -4,-2.0 4,-1.3 -7,-0.3 5,-0.6 0.957 111.2 46.8 -57.7 -49.2 29.6 11.8 36.2 268 276 A A H <5S+ 0 0 72 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.910 111.3 51.7 -56.9 -45.5 31.9 9.4 34.2 269 277 A K H <5S+ 0 0 122 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.868 104.9 54.4 -60.9 -43.0 32.9 7.6 37.5 270 278 A M H <5S- 0 0 16 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.811 89.5-157.2 -62.8 -31.1 29.3 7.0 38.6 271 279 A N T <5 + 0 0 135 -4,-1.3 -3,-0.1 -3,-0.3 3,-0.1 0.855 51.4 125.4 55.4 40.9 28.7 5.3 35.2 272 280 A Q S S- 0 0 99 -2,-0.2 4,-3.0 -3,-0.1 5,-0.2 -0.097 80.7 -83.6 -77.3-178.6 24.9 11.4 31.4 275 283 A A H > S+ 0 0 27 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.881 130.6 49.1 -57.8 -41.6 24.5 14.1 34.1 276 284 A H H > S+ 0 0 77 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.941 113.1 46.9 -61.2 -47.0 20.7 14.1 33.7 277 285 A A H > S+ 0 0 25 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.905 113.1 50.5 -60.4 -42.6 20.5 10.3 34.0 278 286 A L H X S+ 0 0 0 -4,-3.0 4,-2.6 2,-0.2 -1,-0.2 0.889 108.0 50.7 -64.3 -43.4 22.8 10.5 37.0 279 287 A M H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.915 111.9 49.0 -60.3 -40.8 20.7 13.1 38.8 280 288 A M H X S+ 0 0 82 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.917 110.8 50.6 -64.2 -45.7 17.7 10.9 38.1 281 289 A Y H X S+ 0 0 98 -4,-2.7 4,-0.6 1,-0.2 -1,-0.2 0.904 114.0 43.6 -56.9 -45.4 19.6 7.8 39.5 282 290 A L H < S+ 0 0 2 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.881 112.9 52.0 -72.1 -38.2 20.6 9.7 42.6 283 291 A Y H < S+ 0 0 88 -4,-2.6 -1,-0.2 2,-0.3 -2,-0.2 0.853 112.5 45.8 -61.0 -33.7 17.1 11.2 43.2 284 292 A N H < 0 0 129 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.583 360.0 360.0 -86.0 -24.9 15.4 7.8 42.9 285 293 A A < 0 0 80 -4,-0.6 -1,-0.3 -3,-0.3 -2,-0.3 0.392 360.0 360.0 83.1 360.0 17.6 6.4 44.9