==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-MAY-09 3HIQ . COMPND 2 MOLECULE: VACUOLAR SAPORIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SAPONARIA OFFICINALIS; . AUTHOR M.HO,M.B.STURM,S.C.ALMO,V.L.SCHRAMM . 517 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21245.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 337 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 13.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 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 . 26 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 138 26.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 2 1 0 4 5 2 1 0 0 0 1 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 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 PARALLEL BRIDGES PER LADDER . 8 0 0 4 2 0 1 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 . 0 2 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 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 F 0 0 168 0, 0.0 2,-0.5 0, 0.0 51,-0.0 0.000 360.0 360.0 360.0 135.5 26.6 64.7 70.4 2 0 A T - 0 0 112 48,-0.1 2,-0.3 1,-0.1 104,-0.1 -0.668 360.0-127.3 -89.3 127.2 27.9 61.2 70.7 3 1 A V - 0 0 27 -2,-0.5 2,-0.3 102,-0.2 51,-0.1 -0.570 15.8-144.7 -78.1 128.2 29.6 60.0 67.5 4 2 A I - 0 0 66 49,-0.4 51,-2.7 -2,-0.3 2,-0.4 -0.760 15.9-149.9 -94.5 140.9 28.4 56.7 66.0 5 3 A I E -a 55 0A 83 -2,-0.3 2,-0.3 49,-0.2 51,-0.2 -0.944 15.6-178.3-123.3 127.6 31.0 54.5 64.4 6 4 A Y E -a 56 0A 40 49,-2.5 51,-2.2 -2,-0.4 2,-0.4 -0.924 14.7-156.7-123.2 151.9 30.7 52.0 61.5 7 5 A E E -a 57 0A 80 -2,-0.3 2,-0.4 49,-0.2 51,-0.2 -0.940 21.4-170.7-140.3 149.9 33.5 49.9 60.1 8 6 A L E -a 58 0A 5 49,-2.3 51,-2.1 -2,-0.4 2,-0.5 -0.996 20.9-144.2-134.3 127.8 34.8 47.9 57.2 9 7 A N E -a 59 0A 62 -2,-0.4 51,-0.2 49,-0.2 49,-0.1 -0.812 2.2-157.7 -93.7 129.3 37.9 45.7 57.5 10 8 A L S S+ 0 0 15 49,-3.1 2,-0.4 -2,-0.5 3,-0.2 0.464 72.5 78.1 -91.4 -0.0 40.0 45.7 54.4 11 9 A Q S S- 0 0 107 1,-0.2 3,-0.1 48,-0.2 -2,-0.1 -0.925 111.6 -3.0-107.2 134.8 41.6 42.3 55.1 12 10 A G S S+ 0 0 71 -2,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.742 89.7 174.8 60.6 25.3 39.6 39.2 54.4 13 11 A T - 0 0 19 -3,-0.2 2,-0.3 4,-0.1 -1,-0.2 -0.392 10.9-162.8 -67.4 137.3 36.7 41.3 53.4 14 12 A T > - 0 0 61 -3,-0.1 4,-2.3 1,-0.1 3,-0.2 -0.807 33.5-108.7-113.9 162.7 33.7 39.5 52.0 15 13 A K H > S+ 0 0 52 -2,-0.3 4,-2.9 1,-0.2 5,-0.3 0.941 120.3 53.2 -43.4 -56.7 30.7 40.5 49.9 16 14 A A H > S+ 0 0 67 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.856 108.5 48.8 -53.3 -41.8 28.5 40.0 53.0 17 15 A Q H > S+ 0 0 93 -3,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.892 111.2 49.7 -70.3 -37.0 30.7 42.3 55.1 18 16 A Y H X S+ 0 0 1 -4,-2.3 4,-2.1 -3,-0.2 -2,-0.2 0.925 114.0 44.8 -69.3 -42.1 30.7 45.0 52.4 19 17 A S H X S+ 0 0 32 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.906 112.7 51.4 -67.7 -41.5 26.9 44.9 52.0 20 18 A T H X S+ 0 0 79 -4,-2.5 4,-2.1 -5,-0.3 -2,-0.2 0.911 109.3 51.4 -57.4 -44.0 26.4 44.8 55.8 21 19 A F H X S+ 0 0 1 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.955 111.5 45.8 -59.1 -49.4 28.6 47.8 56.2 22 20 A L H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.882 111.0 52.5 -65.6 -38.3 26.7 49.9 53.6 23 21 A K H X S+ 0 0 108 -4,-2.5 4,-3.4 1,-0.2 5,-0.3 0.871 105.0 56.8 -63.5 -35.9 23.3 48.9 55.0 24 22 A Q H X S+ 0 0 81 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.912 106.1 49.9 -61.2 -43.0 24.5 50.1 58.5 25 23 A L H X S+ 0 0 0 -4,-1.7 4,-1.2 2,-0.2 -2,-0.2 0.967 113.6 46.1 -56.0 -55.4 25.3 53.5 57.0 26 24 A R H >X S+ 0 0 6 -4,-2.1 4,-1.3 1,-0.2 3,-0.9 0.939 113.2 47.2 -57.2 -53.1 21.8 53.6 55.5 27 25 A D H 3< S+ 0 0 62 -4,-3.4 -1,-0.2 1,-0.2 -2,-0.2 0.822 106.3 61.4 -57.6 -31.9 19.9 52.4 58.6 28 26 A D H 3< S+ 0 0 29 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.828 117.9 26.2 -63.1 -33.7 21.9 54.9 60.7 29 27 A I H << S+ 0 0 2 -4,-1.2 16,-2.5 -3,-0.9 -1,-0.2 0.463 98.3 108.8-112.0 -1.7 20.5 57.9 58.8 30 28 A K B < S-F 44 0B 70 -4,-1.3 14,-0.2 14,-0.3 224,-0.0 -0.323 70.8-116.1 -80.7 156.0 17.2 56.7 57.4 31 29 A D - 0 0 39 12,-2.8 12,-0.5 3,-0.2 -1,-0.1 -0.815 29.4-134.5 -79.8 131.1 13.7 57.7 58.4 32 30 A P S S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.694 95.1 21.0 -69.4 -14.0 12.3 54.4 59.7 33 31 A N S S+ 0 0 129 10,-0.1 2,-0.2 2,-0.0 -3,-0.0 0.661 91.9 108.4-124.3 -22.0 9.0 54.8 57.8 34 32 A L + 0 0 44 9,-0.2 9,-0.5 2,-0.0 2,-0.3 -0.395 35.2 167.2 -69.9 130.3 9.4 57.2 54.9 35 33 A H - 0 0 92 -2,-0.2 2,-0.4 7,-0.1 3,-0.2 -0.971 23.4-136.0-134.4 155.4 9.4 55.9 51.3 36 34 A Y S > S- 0 0 6 -2,-0.3 3,-1.8 5,-0.3 183,-0.2 -0.879 76.7 -0.0-110.8 143.3 9.1 57.7 48.0 37 35 A G T 3 S- 0 0 11 182,-0.5 187,-2.3 -2,-0.4 188,-0.2 0.725 120.8 -69.0 60.8 24.8 7.1 56.8 44.9 38 36 A G T 3 S+ 0 0 61 1,-0.2 -1,-0.3 185,-0.2 2,-0.2 0.778 99.9 133.1 63.4 27.8 5.6 53.7 46.6 39 37 A T < - 0 0 24 -3,-1.8 -1,-0.2 179,-0.1 185,-0.1 -0.634 62.8-128.6 -98.9 165.9 9.0 51.9 46.5 40 38 A N + 0 0 138 -2,-0.2 -3,-0.1 -3,-0.1 -1,-0.1 0.436 68.0 122.1 -96.1 6.3 10.3 50.1 49.6 41 39 A L - 0 0 34 -5,-0.2 -5,-0.3 1,-0.1 2,-0.1 -0.230 66.9-104.3 -65.0 152.7 13.7 51.8 49.5 42 40 A P - 0 0 28 0, 0.0 213,-2.3 0, 0.0 2,-0.4 -0.427 27.3-152.7 -77.9 153.6 14.9 53.9 52.5 43 41 A V B -g 255 0C 0 -9,-0.5 -12,-2.8 -12,-0.5 -9,-0.2 -0.994 26.3-106.4-129.7 134.0 14.9 57.7 52.6 44 42 A I B -F 30 0B 2 211,-2.5 -14,-0.3 -2,-0.4 2,-0.2 -0.306 44.7-111.4 -60.7 142.2 17.3 59.9 54.6 45 43 A K - 0 0 94 -16,-2.5 212,-0.1 3,-0.1 -1,-0.1 -0.482 26.8-114.4 -81.8 141.0 15.5 61.4 57.6 46 44 A R S S+ 0 0 138 1,-0.3 2,-0.1 -2,-0.2 212,-0.0 -0.986 107.2 22.2-121.8 128.4 14.7 65.1 58.0 47 45 A P S S- 0 0 100 0, 0.0 -1,-0.3 0, 0.0 -2,-0.0 0.702 86.3-174.8 -72.6 156.2 16.1 66.4 60.2 48 46 A V - 0 0 27 -2,-0.1 -2,-0.1 -4,-0.1 -3,-0.1 0.908 42.3 -6.9 -85.4 -45.3 18.8 63.8 60.2 49 47 A G - 0 0 28 -4,-0.1 3,-0.1 3,-0.0 -20,-0.0 -0.220 14.9-152.9-108.1-162.3 21.0 64.8 63.2 50 48 A P S S+ 0 0 84 0, 0.0 2,-0.2 0, 0.0 -48,-0.1 0.565 99.6 59.5 -74.2 161.8 22.4 65.7 65.5 51 49 A P S S- 0 0 22 0, 0.0 20,-0.1 0, 0.0 -49,-0.0 0.542 77.5-155.4 -78.0 165.1 25.1 64.6 65.3 52 50 A K S S+ 0 0 73 -2,-0.2 19,-2.4 -3,-0.1 20,-0.5 0.838 73.9 26.3 -73.6 -33.0 25.9 66.1 61.9 53 51 A F E - B 0 70A 5 17,-0.3 -49,-0.4 18,-0.1 2,-0.3 -0.773 62.3-150.7-125.4 166.7 28.5 63.4 61.0 54 52 A L E - B 0 69A 0 15,-2.2 15,-2.6 -2,-0.2 2,-0.3 -0.894 24.3-116.3-128.8 165.7 29.3 59.7 61.8 55 53 A R E -aB 5 68A 19 -51,-2.7 -49,-2.5 -2,-0.3 2,-0.4 -0.798 19.2-166.2-102.0 144.1 32.7 57.9 61.8 56 54 A V E -aB 6 67A 0 11,-1.9 11,-2.9 -2,-0.3 2,-0.5 -0.999 5.8-159.9-123.8 128.9 33.8 55.1 59.5 57 55 A N E -aB 7 66A 14 -51,-2.2 -49,-2.3 -2,-0.4 2,-0.5 -0.938 0.4-162.3-103.2 130.5 36.9 53.1 60.4 58 56 A L E -aB 8 65A 0 7,-2.7 7,-2.1 -2,-0.5 2,-0.3 -0.966 17.5-147.9-108.9 119.7 38.6 51.2 57.6 59 57 A K E +aB 9 64A 70 -51,-2.1 -49,-3.1 -2,-0.5 2,-0.3 -0.642 27.1 153.3 -92.6 143.7 40.9 48.5 59.0 60 58 A A - 0 0 27 3,-0.9 3,-0.1 -2,-0.3 -49,-0.0 -0.923 54.7 -83.0-153.8 177.4 44.2 47.2 57.5 61 59 A S S S+ 0 0 103 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 0.937 121.0 34.9 -58.1 -58.1 47.4 45.7 58.7 62 60 A T S S- 0 0 83 1,-0.2 2,-0.3 92,-0.1 -1,-0.2 0.720 128.0 -54.4 -68.5 -26.0 49.5 48.8 59.7 63 61 A G - 0 0 12 -3,-0.1 -3,-0.9 2,-0.0 2,-0.4 -0.993 60.0 -65.7 173.8-172.7 46.6 50.7 61.0 64 62 A T E -B 59 0A 46 -2,-0.3 2,-0.5 -5,-0.2 18,-0.3 -0.894 27.2-159.3-111.2 133.0 43.2 52.2 60.6 65 63 A V E -B 58 0A 0 -7,-2.1 -7,-2.7 -2,-0.4 2,-0.3 -0.959 21.0-159.0-104.9 129.8 42.2 55.0 58.3 66 64 A S E -BC 57 80A 1 14,-2.3 14,-2.7 -2,-0.5 2,-0.3 -0.802 7.8-151.1-117.2 155.7 39.0 56.8 59.3 67 65 A L E -BC 56 79A 0 -11,-2.9 -11,-1.9 -2,-0.3 2,-0.5 -0.899 12.6-141.0-120.3 148.5 36.4 59.0 57.5 68 66 A A E -BC 55 78A 0 10,-2.7 9,-3.6 -2,-0.3 10,-0.9 -0.958 28.3-169.0-100.0 121.5 34.0 61.7 58.7 69 67 A V E -BC 54 76A 1 -15,-2.6 -15,-2.2 -2,-0.5 2,-0.4 -0.953 20.4-130.5-121.2 124.2 30.8 61.2 56.8 70 68 A Q E >> -B 53 0A 29 5,-3.5 4,-1.7 -2,-0.5 3,-0.7 -0.555 14.9-151.1 -73.2 126.3 28.0 63.8 56.8 71 69 A R T 34 S+ 0 0 25 -19,-2.4 -1,-0.1 -2,-0.4 -18,-0.1 0.871 85.9 61.9 -72.7 -32.8 24.8 62.0 57.6 72 70 A S T 34 S+ 0 0 46 -20,-0.5 185,-0.4 1,-0.2 -1,-0.2 0.684 129.7 4.5 -67.8 -17.0 22.3 64.2 55.7 73 71 A N T <4 S- 0 0 47 -3,-0.7 -1,-0.2 2,-0.1 -2,-0.2 0.319 96.8-112.5-152.0 4.4 23.8 63.4 52.3 74 72 A L < + 0 0 1 -4,-1.7 2,-0.4 1,-0.2 -3,-0.2 0.700 58.0 161.2 66.6 22.7 26.5 60.8 52.9 75 73 A A - 0 0 5 -5,-0.4 -5,-3.5 -6,-0.1 2,-0.5 -0.587 41.0-129.5 -79.8 128.6 29.3 63.2 52.0 76 74 A V E +C 69 0A 7 -2,-0.4 -7,-0.3 -7,-0.2 3,-0.1 -0.650 29.2 177.4 -74.6 123.2 32.8 62.3 53.1 77 75 A A E - 0 0 0 -9,-3.6 16,-2.2 -2,-0.5 2,-0.3 0.770 56.7 -17.3 -99.5 -30.3 34.1 65.4 54.8 78 76 A A E -CD 68 92A 2 -10,-0.9 -10,-2.7 14,-0.2 -1,-0.3 -0.984 53.8-133.1-168.8 164.3 37.6 64.3 56.0 79 77 A Y E -CD 67 91A 4 12,-2.1 12,-2.3 -2,-0.3 2,-0.4 -0.966 10.8-143.6-135.0 152.4 39.8 61.4 56.8 80 78 A L E +CD 66 90A 0 -14,-2.7 -14,-2.3 -2,-0.3 2,-0.3 -0.941 30.2 152.6-116.3 136.3 42.1 60.4 59.7 81 79 A A E - D 0 89A 1 8,-2.1 8,-2.1 -2,-0.4 2,-0.2 -0.985 43.9-103.1-162.2 146.2 45.4 58.6 59.3 82 80 A K E - D 0 88A 43 -18,-0.3 73,-1.5 -2,-0.3 74,-1.0 -0.486 38.6-141.1 -69.8 141.2 48.9 58.1 60.9 83 81 A N > - 0 0 37 4,-2.9 3,-2.5 72,-0.3 74,-0.3 -0.139 40.6 -72.7 -88.0-169.5 51.7 60.1 59.3 84 82 A N T 3 S+ 0 0 100 72,-0.3 73,-0.2 1,-0.3 -2,-0.1 0.870 135.4 50.0 -51.8 -40.7 55.3 59.0 58.6 85 83 A N T 3 S- 0 0 108 2,-0.1 -1,-0.3 71,-0.1 3,-0.1 0.131 121.1-108.4 -87.3 15.9 56.1 59.4 62.3 86 84 A K S < S+ 0 0 115 -3,-2.5 2,-0.4 1,-0.2 -2,-0.1 0.727 76.0 137.9 64.2 22.0 53.1 57.2 63.2 87 85 A Q - 0 0 113 -6,-0.1 -4,-2.9 1,-0.0 -1,-0.2 -0.840 56.9-112.8 -99.7 139.1 51.2 60.3 64.5 88 86 A F E +D 82 0A 64 -2,-0.4 2,-0.4 -6,-0.3 -6,-0.2 -0.464 35.5 179.5 -71.3 134.0 47.5 60.8 63.7 89 87 A R E -D 81 0A 66 -8,-2.1 -8,-2.1 -2,-0.2 2,-0.4 -0.998 17.1-147.0-132.3 142.2 46.5 63.7 61.5 90 88 A A E -De 80 116A 0 25,-2.8 27,-2.9 -2,-0.4 2,-0.4 -0.890 13.6-169.2-103.8 135.2 43.0 64.7 60.3 91 89 A Y E -De 79 117A 12 -12,-2.3 -12,-2.1 -2,-0.4 2,-0.3 -0.994 1.8-167.0-125.3 130.6 42.6 66.3 56.9 92 90 A Y E -De 78 118A 53 25,-1.5 27,-3.2 -2,-0.4 -14,-0.2 -0.854 31.6 -95.5-116.5 150.0 39.3 68.0 55.7 93 91 A F > - 0 0 3 -16,-2.2 3,-1.9 -2,-0.3 29,-0.3 -0.282 52.1 -91.8 -61.1 144.6 38.3 69.0 52.2 94 92 A K T 3 S+ 0 0 114 27,-2.2 29,-0.4 1,-0.3 -1,-0.1 -0.381 110.3 5.4 -57.2 123.4 38.9 72.7 51.3 95 93 A G T 3 S+ 0 0 49 1,-0.2 -1,-0.3 -2,-0.2 2,-0.2 0.381 88.5 151.0 86.6 -5.1 35.8 74.7 52.2 96 94 A F < - 0 0 18 -3,-1.9 2,-2.3 1,-0.1 -1,-0.2 -0.434 54.0-119.7 -72.3 131.6 33.9 71.9 53.8 97 95 A Q + 0 0 142 -2,-0.2 2,-0.3 2,-0.0 -1,-0.1 -0.454 69.5 123.4 -70.0 78.4 31.4 73.0 56.5 98 96 A I - 0 0 15 -2,-2.3 -3,-0.1 -21,-0.1 2,-0.1 -0.965 50.4-142.1-140.7 123.1 33.0 71.1 59.4 99 97 A T > - 0 0 74 -2,-0.3 4,-2.3 1,-0.1 5,-0.1 -0.314 24.5-115.6 -80.9 163.1 34.1 72.7 62.6 100 98 A T H > S+ 0 0 57 1,-0.2 4,-2.6 2,-0.2 12,-0.3 0.818 117.6 58.8 -70.4 -23.0 37.2 71.8 64.6 101 99 A N H > S+ 0 0 122 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.882 105.9 47.2 -68.9 -37.4 34.8 70.8 67.4 102 100 A Q H > S+ 0 0 54 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.931 111.5 52.3 -66.0 -45.4 33.2 68.3 65.2 103 101 A L H X S+ 0 0 0 -4,-2.3 4,-4.0 2,-0.2 7,-0.2 0.928 109.1 48.6 -55.0 -49.7 36.6 67.1 64.1 104 102 A N H < S+ 0 0 36 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.907 113.1 48.2 -56.0 -45.1 37.7 66.6 67.8 105 103 A N H < S+ 0 0 74 -4,-1.9 -102,-0.2 1,-0.2 -2,-0.2 0.902 119.0 39.7 -65.5 -40.9 34.4 64.7 68.5 106 104 A L H < S+ 0 0 6 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.927 127.6 31.6 -69.2 -49.6 34.9 62.5 65.4 107 105 A F >< + 0 0 0 -4,-4.0 3,-2.5 -5,-0.2 -1,-0.2 -0.673 58.0 171.0-115.5 77.8 38.7 62.1 65.7 108 106 A P G > S+ 0 0 88 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.780 82.3 64.9 -60.5 -17.0 39.8 62.1 69.4 109 107 A E G 3 S+ 0 0 71 1,-0.2 -21,-0.2 -3,-0.1 -5,-0.1 0.725 107.4 39.2 -70.6 -21.4 43.1 61.0 68.0 110 108 A A G < S+ 0 0 0 -3,-2.5 -1,-0.2 -7,-0.2 5,-0.2 -0.342 80.6 167.5-128.1 52.9 43.6 64.3 66.2 111 109 A T < + 0 0 76 -3,-0.6 4,-0.2 -7,-0.1 3,-0.1 -0.402 45.1 17.3 -73.6 141.3 42.2 66.9 68.6 112 110 A G S > S- 0 0 21 -12,-0.3 3,-1.7 1,-0.2 -11,-0.0 0.162 95.3 -77.5 81.5 158.6 42.9 70.7 68.0 113 111 A V G > S+ 0 0 106 1,-0.3 3,-1.2 2,-0.2 -1,-0.2 0.692 121.1 76.5 -68.5 -18.0 44.0 72.6 64.9 114 112 A S G 3 S+ 0 0 88 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.834 106.9 32.6 -52.4 -35.4 47.5 71.4 65.6 115 113 A N G < S+ 0 0 49 -3,-1.7 -25,-2.8 -4,-0.2 2,-0.4 0.081 105.0 84.2-117.0 24.2 46.4 68.1 64.2 116 114 A Q E < -e 90 0A 16 -3,-1.2 2,-0.5 -27,-0.2 -25,-0.2 -0.994 53.3-171.5-136.9 122.1 43.9 69.1 61.6 117 115 A Q E -e 91 0A 59 -27,-2.9 -25,-1.5 -2,-0.4 2,-0.5 -0.965 18.5-139.8-127.5 120.0 44.9 70.2 58.1 118 116 A E E -e 92 0A 89 -2,-0.5 -25,-0.2 -27,-0.2 -24,-0.1 -0.670 31.1-123.9 -73.3 125.7 42.6 71.7 55.5 119 117 A L - 0 0 3 -27,-3.2 -24,-0.1 -2,-0.5 -1,-0.1 -0.286 11.2-123.1 -67.0 156.8 43.4 70.2 52.1 120 118 A G S S+ 0 0 52 -26,-0.1 2,-0.3 -27,-0.1 -1,-0.1 0.419 94.3 56.9 -80.1 -0.3 44.3 72.4 49.2 121 119 A Y S S- 0 0 7 1,-0.0 -27,-2.2 9,-0.0 -2,-0.2 -0.979 78.9-123.4-137.6 150.7 41.4 70.9 47.3 122 120 A G - 0 0 9 -2,-0.3 -27,-0.1 -29,-0.3 -2,-0.1 -0.076 31.6 -99.5 -85.0-175.5 37.7 70.5 47.7 123 121 A E S S+ 0 0 95 -29,-0.4 -47,-0.1 4,-0.1 5,-0.1 0.655 82.6 108.9 -82.8 -18.8 35.3 67.6 47.7 124 122 A S S >> S- 0 0 59 1,-0.1 4,-2.4 4,-0.1 3,-0.6 -0.209 78.2-117.3 -60.8 151.8 34.1 67.8 44.2 125 123 A Y H 3> S+ 0 0 31 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.875 113.7 54.0 -57.8 -37.1 35.2 65.3 41.6 126 124 A P H 3> S+ 0 0 64 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.859 110.0 48.8 -70.2 -27.8 37.0 67.8 39.4 127 125 A Q H <> S+ 0 0 87 -3,-0.6 4,-1.8 2,-0.2 -2,-0.2 0.898 116.6 40.2 -74.2 -44.7 39.0 68.9 42.4 128 126 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.3 0.950 113.9 53.1 -68.8 -49.7 40.0 65.5 43.6 129 127 A Q H X>S+ 0 0 36 -4,-3.2 4,-1.9 1,-0.2 5,-0.7 0.875 109.8 50.2 -54.5 -35.7 40.6 64.2 40.1 130 128 A N H <5S+ 0 0 135 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.935 111.1 47.0 -68.1 -44.2 42.9 67.2 39.5 131 129 A A H <5S+ 0 0 10 -4,-1.8 -2,-0.2 1,-0.2 33,-0.2 0.838 117.1 45.3 -65.2 -29.6 44.8 66.5 42.7 132 130 A A H <5S- 0 0 17 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.755 97.2-134.3 -84.9 -27.4 45.1 62.8 41.8 133 131 A G T <5S+ 0 0 71 -4,-1.9 2,-0.3 -5,-0.3 -3,-0.2 0.528 78.6 86.2 82.7 5.8 46.1 63.2 38.1 134 132 A V S - 0 0 40 -2,-0.3 4,-1.9 -3,-0.1 33,-0.0 -0.394 30.5-108.5 -84.0 163.8 39.7 60.5 36.6 136 134 A R H > S+ 0 0 4 2,-0.2 4,-1.1 1,-0.2 64,-0.4 0.954 119.2 51.8 -53.5 -50.6 37.1 58.3 38.3 137 135 A Q H 4 S+ 0 0 41 1,-0.3 63,-1.6 2,-0.2 3,-0.4 0.884 112.9 45.5 -60.6 -42.1 36.6 56.1 35.2 138 136 A Q H 4 S+ 0 0 115 61,-0.2 -1,-0.3 1,-0.2 -2,-0.2 0.815 107.2 57.7 -63.3 -37.1 40.3 55.5 35.0 139 137 A A H < S- 0 0 14 -4,-1.9 -1,-0.2 -3,-0.3 -2,-0.2 0.696 91.6-154.0 -77.4 -17.7 40.9 54.8 38.7 140 138 A G < - 0 0 0 -4,-1.1 2,-0.3 -3,-0.4 58,-0.2 0.085 8.4-107.7 68.3 173.4 38.4 51.9 38.9 141 139 A L B +H 197 0D 0 56,-3.1 56,-1.6 54,-0.2 2,-0.2 -0.965 52.4 115.6-134.3 154.5 36.5 50.6 42.0 142 140 A G > - 0 0 1 -2,-0.3 4,-2.6 54,-0.2 5,-0.1 -0.794 67.7 -98.6 163.0 164.0 37.0 47.5 44.1 143 141 A I H > S+ 0 0 10 -2,-0.2 4,-3.5 2,-0.2 5,-0.2 0.961 125.3 42.6 -65.7 -47.9 38.0 46.4 47.6 144 142 A K H > S+ 0 0 91 47,-0.3 4,-3.0 2,-0.2 5,-0.3 0.900 113.1 52.5 -69.5 -39.8 41.6 45.6 46.5 145 143 A K H > S+ 0 0 40 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.966 114.1 44.9 -52.2 -53.1 41.7 48.9 44.5 146 144 A L H X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.953 115.2 46.1 -55.7 -54.4 40.5 50.6 47.6 147 145 A A H X S+ 0 0 25 -4,-3.5 4,-1.4 1,-0.2 -1,-0.2 0.884 111.4 50.8 -59.0 -42.0 42.9 48.8 50.0 148 146 A E H >< S+ 0 0 120 -4,-3.0 3,-0.5 1,-0.2 4,-0.5 0.944 109.4 50.9 -66.5 -40.5 45.9 49.2 47.8 149 147 A S H >< S+ 0 0 11 -4,-2.2 3,-0.8 -5,-0.3 17,-0.3 0.809 105.1 59.1 -63.0 -28.5 45.3 53.0 47.5 150 148 A M H >X S+ 0 0 3 -4,-1.5 3,-2.5 1,-0.2 4,-2.4 0.816 87.9 71.6 -73.1 -29.1 45.0 53.2 51.3 151 149 A T T << S+ 0 0 67 -4,-1.4 -1,-0.2 -3,-0.5 -2,-0.2 0.817 92.2 60.9 -53.2 -27.3 48.6 51.8 51.8 152 150 A K T <4 S+ 0 0 93 -3,-0.8 7,-0.5 -4,-0.5 -1,-0.3 0.435 116.5 27.9 -85.6 0.4 49.7 55.3 50.5 153 151 A V T X4 S+ 0 0 8 -3,-2.5 2,-1.1 5,-0.1 3,-0.6 0.501 94.9 100.0-125.0 -15.8 48.0 57.2 53.3 154 152 A N T 3< S- 0 0 4 -4,-2.4 -71,-0.1 1,-0.3 3,-0.1 -0.588 111.0 -29.6 -83.9 94.7 48.1 54.6 56.1 155 153 A G T 3 S+ 0 0 4 -73,-1.5 2,-0.3 -2,-1.1 -72,-0.3 0.854 115.3 104.6 69.3 35.6 51.0 55.4 58.5 156 154 A V S < S- 0 0 53 -74,-1.0 -72,-0.3 -3,-0.6 -1,-0.3 -0.896 82.6 -75.4-137.2 167.4 53.2 57.0 55.8 157 155 A A - 0 0 52 -74,-0.3 2,-0.3 -2,-0.3 -3,-0.0 -0.397 59.0-103.8 -63.1 141.2 54.2 60.5 54.7 158 156 A R - 0 0 80 -2,-0.1 2,-0.5 4,-0.1 -1,-0.1 -0.519 34.9-174.5 -72.6 124.4 51.4 62.3 52.9 159 157 A V >> - 0 0 60 -7,-0.5 4,-3.0 -2,-0.3 3,-0.6 -0.974 20.4-144.5-115.4 112.5 51.8 62.5 49.2 160 158 A E H 3> S+ 0 0 87 -2,-0.5 4,-3.2 1,-0.3 5,-0.2 0.828 97.8 47.2 -47.2 -46.3 49.0 64.7 47.9 161 159 A K H 3> S+ 0 0 123 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.887 114.4 48.1 -66.8 -38.3 48.4 62.7 44.6 162 160 A D H <> S+ 0 0 26 -3,-0.6 4,-2.2 2,-0.2 -2,-0.2 0.957 113.7 47.5 -59.5 -53.6 48.5 59.5 46.5 163 161 A E H X S+ 0 0 1 -4,-3.0 4,-2.9 1,-0.2 -2,-0.2 0.916 110.0 52.5 -55.3 -46.7 46.0 60.9 49.0 164 162 A A H X S+ 0 0 0 -4,-3.2 4,-2.5 -5,-0.2 -1,-0.2 0.852 108.2 50.9 -62.4 -35.1 43.8 62.2 46.3 165 163 A L H X S+ 0 0 57 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.927 110.4 48.6 -69.9 -43.3 43.6 58.8 44.6 166 164 A F H X S+ 0 0 0 -4,-2.2 4,-2.8 -17,-0.3 5,-0.2 0.947 114.3 46.6 -57.4 -48.3 42.7 57.2 47.9 167 165 A L H X S+ 0 0 2 -4,-2.9 4,-2.3 1,-0.2 5,-0.2 0.886 108.3 56.7 -62.4 -39.9 40.0 59.9 48.4 168 166 A L H X S+ 0 0 0 -4,-2.5 4,-0.6 -5,-0.2 -1,-0.2 0.920 114.9 36.7 -56.2 -49.8 38.7 59.5 44.9 169 167 A I H >X S+ 0 0 5 -4,-2.1 4,-2.4 1,-0.2 3,-0.8 0.943 115.9 51.7 -73.5 -43.6 38.1 55.8 45.3 170 168 A V H 3X>S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.3 5,-0.7 0.852 100.7 59.3 -69.5 -34.8 36.9 55.8 48.9 171 169 A V H 3<>S+ 0 0 15 -4,-2.3 5,-2.4 -5,-0.2 -1,-0.3 0.821 115.4 39.5 -64.4 -25.8 34.2 58.5 48.5 172 170 A Q H <<>S+ 0 0 0 -3,-0.8 5,-1.7 -4,-0.6 -2,-0.2 0.849 113.8 51.8 -84.8 -39.9 32.7 56.2 45.9 173 171 A M H <5S+ 0 0 1 -4,-2.4 -2,-0.2 3,-0.2 -3,-0.2 0.755 131.5 16.3 -66.9 -28.4 33.3 52.9 47.8 174 172 A V T X5S+ 0 0 0 -4,-2.3 4,-1.4 -5,-0.2 -3,-0.2 0.762 135.6 31.7-108.6 -68.6 31.7 54.3 50.9 175 173 A G H >X -I 252 0E 0 -4,-2.2 4,-1.7 72,-0.3 3,-1.2 -0.929 50.1-168.8-130.8 111.8 23.5 53.6 45.1 181 179 A K H 3> S+ 0 0 67 70,-0.6 4,-3.2 -2,-0.5 5,-0.3 0.788 93.4 74.0 -58.9 -25.3 23.0 49.9 45.2 182 180 A Y H 3> S+ 0 0 35 69,-2.5 4,-1.3 68,-0.5 -1,-0.2 0.896 102.7 37.6 -50.0 -43.3 24.1 50.2 41.6 183 181 A I H <> S+ 0 0 0 -3,-1.2 4,-1.9 -7,-0.3 -2,-0.2 0.882 115.4 50.7 -82.5 -42.9 27.6 50.9 42.8 184 182 A E H X S+ 0 0 4 -4,-1.7 4,-3.1 -7,-0.4 5,-0.2 0.951 112.2 49.8 -54.0 -52.0 27.7 48.4 45.7 185 183 A N H X S+ 0 0 13 -4,-3.2 4,-2.6 1,-0.2 -2,-0.2 0.840 105.1 55.8 -59.9 -38.7 26.4 45.8 43.3 186 184 A L H < S+ 0 0 14 -4,-1.3 4,-0.3 -5,-0.3 -1,-0.2 0.908 112.2 44.2 -59.0 -42.3 29.1 46.5 40.7 187 185 A V H >< S+ 0 0 2 -4,-1.9 3,-1.3 1,-0.2 -2,-0.2 0.942 114.9 48.3 -65.2 -49.7 31.7 46.0 43.4 188 186 A L H >< S+ 0 0 8 -4,-3.1 3,-0.9 1,-0.3 4,-0.2 0.828 110.6 51.6 -55.9 -37.3 29.9 42.8 44.7 189 187 A N T 3< S+ 0 0 9 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.494 118.3 36.9 -88.0 -0.6 29.6 41.5 41.2 190 188 A N T X S+ 0 0 6 -3,-1.3 3,-0.7 -4,-0.3 -1,-0.2 -0.070 85.7 126.3-130.6 33.0 33.3 42.0 40.5 191 189 A F T < + 0 0 15 -3,-0.9 -47,-0.3 1,-0.2 -48,-0.2 0.935 69.6 30.8 -67.8 -56.2 34.5 41.0 43.9 192 190 A D T 3 S+ 0 0 116 -4,-0.2 -1,-0.2 266,-0.1 2,-0.1 0.243 96.2 110.0 -95.5 19.5 37.1 38.3 43.8 193 191 A T S < S- 0 0 19 -3,-0.7 4,-0.1 1,-0.1 263,-0.1 -0.355 73.6-117.5 -97.6 170.3 38.7 39.3 40.4 194 192 A A S S+ 0 0 69 261,-0.3 -1,-0.1 1,-0.2 255,-0.1 0.950 113.7 27.9 -68.4 -51.1 42.0 40.7 39.3 195 193 A K S S- 0 0 65 1,-0.2 -54,-0.2 3,-0.1 -1,-0.2 0.585 84.3-175.5 -84.3 -17.3 40.6 43.9 37.7 196 194 A E - 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0 0 18 -2,-2.0 2,-0.2 -21,-0.1 -3,-0.1 -0.988 49.2-137.7-127.5 142.3 18.4 18.9 15.8 358 97 B T > - 0 0 69 -2,-0.4 4,-2.0 1,-0.1 5,-0.2 -0.497 20.2-118.4 -98.4 166.9 17.7 17.2 12.4 359 98 B T H > S+ 0 0 51 1,-0.2 4,-2.8 2,-0.2 12,-0.3 0.912 115.3 58.0 -68.0 -40.6 20.0 16.1 9.6 360 99 B N H > S+ 0 0 117 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.926 108.3 45.1 -54.8 -46.7 18.2 18.5 7.3 361 100 B Q H > S+ 0 0 49 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.878 112.7 50.6 -67.7 -36.9 19.1 21.5 9.6 362 101 B L H X S+ 0 0 2 -4,-2.0 4,-3.0 2,-0.2 7,-0.2 0.888 107.1 54.6 -67.2 -37.6 22.7 20.3 10.0 363 102 B N H < S+ 0 0 41 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.929 113.9 42.9 -58.9 -43.9 23.0 20.0 6.2 364 103 B N H < S+ 0 0 87 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.893 118.6 41.2 -66.4 -47.8 21.8 23.6 6.0 365 104 B L H < S+ 0 0 5 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.876 129.8 28.0 -70.7 -36.2 23.9 25.1 8.8 366 105 B F >< + 0 0 0 -4,-3.0 3,-2.9 -5,-0.2 -1,-0.3 -0.595 59.1 165.8-128.1 69.4 27.0 23.1 7.9 367 106 B P G > S+ 0 0 80 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.792 77.1 71.1 -57.6 -19.5 27.1 22.3 4.2 368 107 B E G 3 S+ 0 0 71 1,-0.3 -21,-0.3 -3,-0.1 -5,-0.1 0.645 105.2 39.9 -66.3 -14.0 30.8 21.3 4.8 369 108 B A G < S+ 0 0 0 -3,-2.9 -1,-0.3 -7,-0.2 2,-0.2 -0.482 85.2 174.9-137.7 63.6 29.5 18.3 6.6 370 109 B T < + 0 0 78 -3,-0.8 3,-0.1 3,-0.1 4,-0.1 -0.491 42.0 12.4 -79.5 136.3 26.5 17.1 4.6 371 110 B G S > S- 0 0 23 -12,-0.3 3,-2.2 -2,-0.2 4,-0.3 0.207 94.1 -73.6 85.1 156.4 24.6 13.9 5.4 372 111 B V G > S+ 0 0 102 1,-0.3 3,-1.7 2,-0.2 -1,-0.2 0.822 123.0 71.6 -54.6 -32.0 24.6 11.5 8.3 373 112 B S G 3 S+ 0 0 95 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.713 106.7 37.6 -57.0 -19.3 28.0 10.2 7.3 374 113 B N G < S+ 0 0 52 -3,-2.2 -25,-2.6 -5,-0.1 2,-0.5 0.352 102.2 82.1-116.4 3.7 29.5 13.5 8.4 375 114 B Q E < -p 349 0G 16 -3,-1.7 2,-0.5 -4,-0.3 -25,-0.2 -0.955 60.5-165.6-118.7 123.1 27.3 14.2 11.5 376 115 B Q E -p 350 0G 55 -27,-2.7 -25,-2.1 -2,-0.5 2,-0.5 -0.918 18.4-135.5-120.0 124.0 28.2 12.5 14.8 377 116 B E E -p 351 0G 96 -2,-0.5 -25,-0.2 -27,-0.2 -24,-0.1 -0.612 32.9-125.9 -71.5 119.4 26.2 12.2 18.0 378 117 B L - 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