==== 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/HYDROLASE INHIBITOR 20-MAY-09 3HIV . COMPND 2 MOLECULE: VACUOLAR SAPORIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SAPONARIA OFFICINALIS; . AUTHOR M.HO,M.B.STURM,S.C.ALMO,V.L.SCHRAMM . 514 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21089.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 332 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 13.4 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 . 25 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 138 26.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.6 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 4 4 0 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 V 0 0 87 0, 0.0 2,-0.5 0, 0.0 51,-0.1 0.000 360.0 360.0 360.0 123.2 29.6 60.4 68.2 2 2 A I - 0 0 68 49,-0.4 51,-3.0 2,-0.0 2,-0.4 -0.801 360.0-166.8 -93.8 124.8 28.1 57.7 65.9 3 3 A I E +a 53 0A 86 -2,-0.5 2,-0.3 49,-0.2 51,-0.2 -0.938 13.0 178.2-118.1 129.3 30.7 55.3 64.4 4 4 A Y E -a 54 0A 48 49,-2.5 51,-2.4 -2,-0.4 2,-0.3 -0.967 14.8-156.0-125.7 153.1 30.5 52.8 61.6 5 5 A E E -a 55 0A 86 -2,-0.3 2,-0.4 49,-0.2 51,-0.2 -0.937 18.5-170.5-134.4 143.9 33.3 50.7 60.3 6 6 A L E -a 56 0A 6 49,-2.2 51,-1.9 -2,-0.3 2,-0.5 -0.979 20.0-145.1-130.3 117.4 34.4 48.8 57.2 7 7 A N E -a 57 0A 62 -2,-0.4 51,-0.1 49,-0.2 49,-0.1 -0.738 5.6-163.2 -77.5 124.4 37.4 46.5 57.5 8 8 A L + 0 0 16 49,-2.7 2,-0.5 -2,-0.5 3,-0.4 0.460 67.7 89.0 -88.4 -1.0 39.4 46.6 54.2 9 9 A Q S S- 0 0 112 48,-0.3 -2,-0.1 1,-0.2 48,-0.1 -0.875 110.4 -10.9 -95.3 125.1 41.3 43.3 55.1 10 10 A G S S- 0 0 74 -2,-0.5 -1,-0.2 1,-0.2 2,-0.2 0.854 89.7-177.3 57.3 38.6 39.5 40.1 54.0 11 11 A T - 0 0 17 -3,-0.4 2,-0.2 -5,-0.1 -1,-0.2 -0.461 7.9-156.6 -68.8 134.6 36.4 42.2 53.1 12 12 A T > - 0 0 62 -2,-0.2 4,-1.9 1,-0.1 5,-0.2 -0.617 30.1-109.4-104.5 170.5 33.4 40.1 51.9 13 13 A K H > S+ 0 0 59 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.938 120.1 52.2 -57.9 -47.7 30.4 41.1 49.8 14 14 A A H > S+ 0 0 67 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.773 108.5 50.1 -62.3 -31.9 28.1 40.8 52.9 15 15 A Q H > S+ 0 0 91 2,-0.2 4,-2.6 3,-0.2 -1,-0.2 0.888 110.9 48.6 -74.4 -41.9 30.4 43.1 55.0 16 16 A Y H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.981 116.3 43.3 -60.1 -55.2 30.4 45.8 52.4 17 17 A S H X S+ 0 0 31 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.886 113.6 51.6 -55.7 -42.8 26.6 45.5 52.0 18 18 A T H X S+ 0 0 80 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.947 109.8 50.8 -57.4 -48.2 26.1 45.4 55.8 19 19 A F H X S+ 0 0 1 -4,-2.6 4,-1.3 1,-0.2 -2,-0.2 0.869 111.2 46.3 -57.9 -44.7 28.3 48.5 56.2 20 20 A L H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.843 108.7 55.3 -70.5 -36.2 26.3 50.5 53.6 21 21 A K H X S+ 0 0 116 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.870 104.6 55.5 -65.3 -35.7 23.0 49.4 55.1 22 22 A Q H X S+ 0 0 75 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.887 105.6 51.5 -62.4 -38.1 24.2 50.8 58.4 23 23 A L H >X S+ 0 0 0 -4,-1.3 4,-0.9 2,-0.2 3,-0.5 0.990 114.2 42.4 -60.5 -55.6 24.9 54.2 56.8 24 24 A R H >X S+ 0 0 10 -4,-2.1 4,-2.1 1,-0.2 3,-0.7 0.858 113.3 51.8 -58.2 -43.7 21.4 54.4 55.3 25 25 A D H 3< S+ 0 0 70 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.805 105.3 57.3 -65.1 -31.7 19.6 53.1 58.5 26 26 A D H << S+ 0 0 29 -4,-1.7 -1,-0.2 -3,-0.5 -2,-0.2 0.754 118.8 28.7 -68.6 -27.3 21.4 55.7 60.6 27 27 A I H << S+ 0 0 0 -4,-0.9 16,-2.5 -3,-0.7 -2,-0.2 0.691 96.5 104.8-110.4 -21.3 20.1 58.7 58.6 28 28 A K B < S-F 42 0B 68 -4,-2.1 14,-0.3 14,-0.3 3,-0.0 -0.096 74.1-112.5 -65.8 154.3 16.7 57.5 57.2 29 29 A D - 0 0 40 12,-2.9 3,-0.5 3,-0.2 12,-0.4 -0.800 28.5-133.5 -75.5 125.0 13.3 58.4 58.3 30 30 A P S S+ 0 0 91 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.869 98.0 21.6 -46.5 -41.8 11.8 55.2 59.7 31 31 A N S S+ 0 0 136 -3,-0.0 2,-0.4 9,-0.0 -3,-0.0 0.420 92.2 111.8-116.2 3.4 8.5 55.6 57.8 32 32 A L + 0 0 48 -3,-0.5 9,-0.4 9,-0.2 2,-0.3 -0.655 33.1 169.2 -92.0 129.9 9.0 57.9 54.8 33 33 A H - 0 0 94 -2,-0.4 2,-0.4 7,-0.1 3,-0.2 -0.994 23.2-137.5-135.2 144.5 8.8 56.6 51.2 34 34 A Y S > S- 0 0 7 -2,-0.3 3,-1.5 5,-0.3 183,-0.2 -0.826 76.7 -7.8-100.5 139.6 8.7 58.5 47.9 35 35 A G T 3 S- 0 0 14 182,-0.5 187,-2.3 -2,-0.4 188,-0.2 0.701 119.2 -63.5 53.6 31.5 6.4 57.5 45.0 36 36 A G T 3 S+ 0 0 59 1,-0.3 -1,-0.3 185,-0.2 2,-0.2 0.753 101.3 129.9 69.7 25.2 5.0 54.3 46.4 37 37 A T < - 0 0 22 -3,-1.5 -1,-0.3 2,-0.1 184,-0.1 -0.676 63.4-130.3-104.7 163.3 8.4 52.6 46.4 38 38 A N + 0 0 133 -2,-0.2 -1,-0.1 -3,-0.1 -3,-0.1 0.540 67.3 121.1 -94.0 -6.9 9.8 50.8 49.5 39 39 A L - 0 0 32 -5,-0.2 -5,-0.3 1,-0.1 213,-0.1 -0.106 65.7-107.8 -55.9 147.7 13.1 52.6 49.4 40 40 A P - 0 0 29 0, 0.0 213,-2.2 0, 0.0 2,-0.3 -0.394 25.9-153.5 -74.7 159.5 14.3 54.7 52.3 41 41 A V B -g 253 0C 0 -12,-0.4 -12,-2.9 -9,-0.4 -9,-0.2 -0.984 28.1-100.1-132.5 138.8 14.5 58.5 52.4 42 42 A I B -F 28 0B 2 211,-2.6 -14,-0.3 -2,-0.3 2,-0.2 -0.361 44.2-111.6 -58.2 137.5 16.8 60.7 54.5 43 43 A K - 0 0 81 -16,-2.5 3,-0.3 3,-0.1 212,-0.1 -0.471 29.7-124.4 -69.6 137.5 15.1 62.1 57.6 44 44 A R S S+ 0 0 143 1,-0.4 2,-0.1 -2,-0.2 212,-0.0 -0.981 103.5 26.5-130.3 123.8 14.5 65.8 57.8 45 45 A P S S- 0 0 96 0, 0.0 -1,-0.4 0, 0.0 -2,-0.0 0.507 86.9-178.3 -82.3 143.1 15.5 67.2 60.1 46 46 A V + 0 0 21 -3,-0.3 -2,-0.1 -2,-0.1 -3,-0.1 0.814 37.4 173.7 -77.4 -29.8 18.3 64.6 60.3 47 47 A G + 0 0 37 -4,-0.1 3,-0.1 3,-0.0 -20,-0.0 -0.100 16.2 37.1-109.9-170.5 20.2 65.7 63.4 48 48 A P S S+ 0 0 125 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.674 99.1 50.8 -81.4 173.7 21.9 66.2 65.6 49 49 A P S S- 0 0 43 0, 0.0 20,-0.1 0, 0.0 3,-0.0 0.648 72.2-154.4 -77.4 165.3 24.7 65.3 65.2 50 50 A K S S+ 0 0 74 -2,-0.1 19,-2.7 -3,-0.1 20,-0.5 0.812 76.5 34.4 -71.0 -30.5 25.5 66.9 61.9 51 51 A F E - B 0 68A 6 17,-0.2 -49,-0.4 18,-0.1 2,-0.3 -0.823 61.4-157.3-125.6 155.7 28.2 64.3 61.1 52 52 A L E - B 0 67A 2 15,-2.2 15,-2.7 -2,-0.3 2,-0.4 -0.870 25.4-118.8-120.0 166.1 29.0 60.6 61.7 53 53 A R E -aB 3 66A 19 -51,-3.0 -49,-2.5 -2,-0.3 2,-0.5 -0.878 17.7-162.3-106.3 132.8 32.4 58.9 61.7 54 54 A V E -aB 4 65A 0 11,-2.5 11,-2.5 -2,-0.4 2,-0.5 -0.974 6.0-157.6-108.3 129.4 33.5 56.2 59.4 55 55 A N E -aB 5 64A 14 -51,-2.4 -49,-2.2 -2,-0.5 2,-0.6 -0.937 1.5-163.7 -98.7 127.9 36.5 54.1 60.2 56 56 A L E -aB 6 63A 0 7,-3.6 7,-2.4 -2,-0.5 2,-0.3 -0.947 17.8-150.0-109.6 109.4 38.3 52.3 57.4 57 57 A K E +aB 7 62A 65 -51,-1.9 -49,-2.7 -2,-0.6 -48,-0.3 -0.655 25.7 155.3 -91.0 136.5 40.5 49.6 58.9 58 58 A A - 0 0 32 3,-1.1 -49,-0.1 -2,-0.3 87,-0.0 -0.809 53.9 -90.5-142.2 179.1 43.8 48.3 57.3 59 59 A S S S+ 0 0 100 -2,-0.2 3,-0.1 1,-0.2 -1,-0.1 0.919 121.8 41.5 -64.0 -46.8 47.0 46.7 58.5 60 60 A T S S- 0 0 91 1,-0.2 2,-0.3 92,-0.1 -1,-0.2 0.799 127.9 -65.6 -77.4 -27.4 49.1 49.8 59.1 61 61 A G - 0 0 14 -5,-0.1 -3,-1.1 2,-0.0 2,-0.4 -0.983 58.6 -60.1 167.0-165.6 46.2 51.7 60.8 62 62 A T E -B 57 0A 42 -2,-0.3 2,-0.4 -5,-0.2 18,-0.3 -0.854 27.8-158.9-112.7 135.1 42.8 53.2 60.5 63 63 A V E -B 56 0A 0 -7,-2.4 -7,-3.6 -2,-0.4 2,-0.3 -0.947 18.8-159.4-107.9 135.0 41.6 56.1 58.2 64 64 A S E -BC 55 78A 0 14,-1.7 14,-2.5 -2,-0.4 2,-0.4 -0.809 5.3-153.0-118.2 156.0 38.5 57.8 59.3 65 65 A L E -BC 54 77A 0 -11,-2.5 -11,-2.5 -2,-0.3 2,-0.6 -0.952 13.8-139.3-127.3 143.6 35.9 60.0 57.5 66 66 A A E -BC 53 76A 0 10,-2.6 9,-2.8 -2,-0.4 10,-0.9 -0.942 29.1-169.5 -96.9 121.7 33.6 62.7 58.7 67 67 A V E -BC 52 74A 1 -15,-2.7 -15,-2.2 -2,-0.6 2,-0.4 -0.974 20.4-129.8-121.8 124.3 30.3 62.1 56.8 68 68 A Q E >> -B 51 0A 19 5,-3.5 4,-1.5 -2,-0.5 3,-0.6 -0.579 14.3-150.3 -75.7 127.4 27.5 64.7 56.8 69 69 A R T 34 S+ 0 0 23 -19,-2.7 -1,-0.1 -2,-0.4 -18,-0.1 0.800 86.8 59.4 -74.1 -27.9 24.3 62.9 57.7 70 70 A S T 34 S+ 0 0 44 -20,-0.5 185,-0.5 1,-0.2 -1,-0.2 0.727 130.3 4.4 -73.5 -21.7 21.8 65.1 55.8 71 71 A N T <4 S- 0 0 40 -3,-0.6 -2,-0.2 2,-0.1 -1,-0.2 0.196 96.0-113.1-150.4 13.8 23.3 64.5 52.3 72 72 A L < + 0 0 2 -4,-1.5 2,-0.2 1,-0.2 -3,-0.2 0.675 56.6 162.2 55.3 26.0 26.1 61.9 52.8 73 73 A Y - 0 0 93 -5,-0.3 -5,-3.5 100,-0.1 2,-0.5 -0.520 39.8-131.0 -72.0 140.4 28.9 64.4 51.9 74 74 A V E +C 67 0A 7 -7,-0.2 -7,-0.2 -2,-0.2 3,-0.1 -0.833 31.7 172.7 -90.8 126.3 32.5 63.5 53.0 75 75 A A E - 0 0 0 -9,-2.8 16,-2.3 -2,-0.5 2,-0.3 0.705 56.5 -4.9-109.1 -29.7 33.8 66.6 54.7 76 76 A A E -CD 66 90A 2 -10,-0.9 -10,-2.6 14,-0.2 -1,-0.4 -0.983 54.7-144.7-162.5 155.0 37.1 65.5 56.2 77 77 A Y E -CD 65 89A 4 12,-2.3 12,-2.6 -2,-0.3 2,-0.4 -0.944 10.7-142.4-130.5 160.2 39.4 62.6 56.7 78 78 A L E +CD 64 88A 0 -14,-2.5 -14,-1.7 -2,-0.3 2,-0.3 -0.978 28.2 158.6-123.6 128.5 41.8 61.6 59.5 79 79 A A E - D 0 87A 2 8,-2.1 8,-1.0 -2,-0.4 2,-0.2 -0.994 40.4-114.0-152.2 140.8 45.1 59.9 59.0 80 80 A K E - D 0 86A 44 -2,-0.3 73,-1.5 -18,-0.3 74,-0.9 -0.491 38.6-143.9 -64.7 138.2 48.5 59.3 60.7 81 81 A N > - 0 0 34 4,-2.6 3,-2.0 72,-0.3 74,-0.3 -0.229 38.9 -70.4 -86.9-173.7 51.3 61.0 58.9 82 82 A N T 3 S+ 0 0 98 72,-0.3 73,-0.1 1,-0.3 -2,-0.1 0.809 135.0 48.1 -35.0 -47.3 54.9 60.1 58.4 83 83 A N T 3 S- 0 0 116 2,-0.1 -1,-0.3 71,-0.1 3,-0.1 0.325 118.6-109.4 -90.5 6.5 55.6 60.6 62.1 84 84 A K S < S+ 0 0 123 -3,-2.0 2,-0.4 1,-0.3 -2,-0.1 0.713 74.9 137.2 68.5 24.4 52.6 58.6 63.2 85 85 A Q - 0 0 122 -6,-0.1 -4,-2.6 23,-0.0 -1,-0.3 -0.843 56.1-117.6 -97.9 139.6 50.8 61.7 64.5 86 86 A F E +D 80 0A 60 -2,-0.4 2,-0.3 21,-0.3 -6,-0.2 -0.456 34.4 179.4 -75.8 145.7 47.1 61.9 63.6 87 87 A R E -D 79 0A 64 -8,-1.0 -8,-2.1 -2,-0.2 2,-0.4 -0.975 17.7-146.6-150.4 132.2 45.9 64.8 61.5 88 88 A A E -De 78 114A 0 25,-2.8 27,-2.5 -2,-0.3 2,-0.4 -0.811 13.2-166.1-101.0 142.5 42.4 65.8 60.2 89 89 A Y E -De 77 115A 9 -12,-2.6 -12,-2.3 -2,-0.4 2,-0.3 -0.998 3.5-168.7-128.5 134.8 42.0 67.4 56.8 90 90 A Y E -De 76 116A 45 25,-1.7 27,-2.8 -2,-0.4 -14,-0.2 -0.923 30.5 -94.0-126.2 149.2 38.8 69.1 55.7 91 91 A F > - 0 0 2 -16,-2.3 3,-2.1 -2,-0.3 29,-0.3 -0.185 52.6 -87.2 -60.4 146.4 37.7 70.4 52.2 92 92 A K T 3 S- 0 0 114 27,-2.9 29,-0.4 1,-0.3 -1,-0.1 -0.303 111.7 -1.1 -53.3 124.4 38.3 74.1 51.2 93 93 A G T 3 S+ 0 0 54 1,-0.2 -1,-0.3 24,-0.1 -2,-0.1 0.434 91.4 155.7 77.1 -1.0 35.4 76.2 52.4 94 94 A F < - 0 0 21 -3,-2.1 2,-1.9 -19,-0.1 -1,-0.2 -0.364 50.3-120.2 -66.4 135.7 33.5 73.2 53.9 95 95 A Q + 0 0 157 -2,-0.1 2,-0.4 2,-0.0 -1,-0.1 -0.526 69.1 122.1 -76.3 75.4 31.0 74.1 56.7 96 96 A I - 0 0 13 -2,-1.9 2,-0.1 -21,-0.1 -3,-0.1 -0.963 52.7-139.6-137.4 122.1 32.5 72.0 59.5 97 97 A T >> - 0 0 78 -2,-0.4 4,-2.2 1,-0.1 3,-0.7 -0.425 22.0-116.9 -82.7 155.0 33.6 73.7 62.8 98 98 A T H 3> S+ 0 0 54 1,-0.3 4,-2.7 2,-0.2 12,-0.3 0.807 116.4 59.1 -64.2 -25.6 36.8 72.8 64.7 99 99 A N H 3> S+ 0 0 119 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.865 105.1 48.9 -64.8 -37.7 34.6 71.7 67.6 100 100 A Q H <> S+ 0 0 52 -3,-0.7 4,-3.1 2,-0.2 5,-0.2 0.930 111.7 48.8 -68.1 -44.5 32.9 69.2 65.4 101 101 A L H X S+ 0 0 1 -4,-2.2 4,-3.7 1,-0.2 -2,-0.2 0.944 110.2 51.4 -57.3 -47.3 36.2 68.0 64.2 102 102 A N H < S+ 0 0 41 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.827 113.8 45.6 -55.5 -38.4 37.4 67.7 67.9 103 103 A N H < S+ 0 0 82 -4,-1.7 -2,-0.2 -5,-0.1 -1,-0.2 0.881 119.1 39.9 -73.8 -43.5 34.3 65.7 68.6 104 104 A L H < S+ 0 0 4 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.909 127.5 31.2 -70.3 -43.5 34.6 63.4 65.6 105 105 A F >< + 0 0 0 -4,-3.7 3,-2.9 -5,-0.2 -1,-0.2 -0.654 59.6 169.0-123.7 71.6 38.4 63.0 65.8 106 106 A P G > S+ 0 0 81 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.729 80.4 67.0 -55.4 -21.5 39.6 63.1 69.4 107 107 A E G 3 S+ 0 0 84 1,-0.2 -21,-0.3 -3,-0.1 -5,-0.1 0.635 106.9 40.2 -69.1 -15.2 42.9 61.9 68.0 108 108 A A G < S+ 0 0 0 -3,-2.9 -1,-0.2 -7,-0.2 2,-0.2 -0.393 81.1 168.0-134.2 58.7 43.3 65.3 66.2 109 109 A T < + 0 0 73 -3,-0.6 3,-0.1 -7,-0.1 -10,-0.1 -0.515 43.1 18.6 -79.7 134.4 42.0 67.9 68.6 110 110 A G S > S- 0 0 23 -12,-0.3 3,-1.8 -2,-0.2 4,-0.0 0.099 92.7 -75.8 92.0 161.4 42.6 71.7 68.0 111 111 A V G > S+ 0 0 108 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.709 122.6 65.6 -73.1 -20.5 43.5 73.7 64.9 112 112 A S G 3 S+ 0 0 86 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.593 108.1 43.2 -74.0 -9.9 47.2 72.7 64.9 113 113 A N G < S+ 0 0 40 -3,-1.8 -25,-2.8 -5,-0.2 2,-0.4 0.192 106.0 74.7-113.1 13.2 45.9 69.2 64.1 114 114 A Q E < -e 88 0A 12 -3,-1.1 2,-0.5 -27,-0.2 -25,-0.2 -0.993 60.2-171.9-134.7 127.6 43.4 70.2 61.6 115 115 A Q E -e 89 0A 59 -27,-2.5 -25,-1.7 -2,-0.4 2,-0.3 -0.971 19.3-136.9-133.8 122.5 44.2 71.4 58.1 116 116 A E E -e 90 0A 87 -2,-0.5 -25,-0.2 -27,-0.2 2,-0.1 -0.594 29.3-126.8 -72.0 130.4 42.1 72.9 55.4 117 117 A L - 0 0 4 -27,-2.8 -24,-0.1 -2,-0.3 -1,-0.1 -0.425 13.3-123.1 -70.0 153.2 42.8 71.5 52.0 118 118 A G S S+ 0 0 58 -2,-0.1 2,-0.3 -26,-0.1 -1,-0.1 0.507 94.1 60.8 -71.3 -4.2 43.6 73.8 49.1 119 119 A Y S S- 0 0 8 1,-0.0 -27,-2.9 7,-0.0 -2,-0.2 -0.912 80.0-118.9-132.1 154.2 40.7 72.2 47.2 120 120 A G - 0 0 6 -2,-0.3 -27,-0.1 -29,-0.3 6,-0.1 -0.209 31.5-100.1 -88.3 177.6 36.9 71.9 47.7 121 121 A E S S+ 0 0 63 -29,-0.4 -47,-0.2 4,-0.1 2,-0.1 0.506 84.8 104.0 -76.5 -10.4 34.5 68.9 48.0 122 122 A S S > S- 0 0 50 1,-0.1 4,-2.7 4,-0.0 3,-0.5 -0.441 80.1-116.1 -77.9 149.7 33.3 68.8 44.4 123 123 A Y H > S+ 0 0 23 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.877 114.1 52.3 -46.7 -49.5 34.3 66.3 41.8 124 124 A P H > S+ 0 0 65 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.892 112.2 47.2 -62.0 -35.0 36.0 68.9 39.5 125 125 A Q H > S+ 0 0 84 -3,-0.5 4,-2.2 2,-0.2 -2,-0.2 0.948 116.6 42.1 -65.0 -50.5 38.1 70.2 42.5 126 126 A I H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 6,-0.2 0.918 113.6 53.2 -65.6 -44.4 39.1 66.7 43.6 127 127 A Q H X>S+ 0 0 28 -4,-3.3 4,-2.4 -5,-0.2 5,-1.1 0.890 109.8 47.8 -54.3 -45.9 39.8 65.5 40.0 128 128 A N H <5S+ 0 0 140 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.917 113.2 47.7 -65.0 -42.9 42.1 68.5 39.4 129 129 A A H <5S+ 0 0 12 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.887 117.1 44.4 -60.6 -39.6 43.9 67.8 42.7 130 130 A A H <5S- 0 0 5 -4,-2.8 -2,-0.2 32,-0.3 -1,-0.2 0.777 98.5-135.9 -75.3 -29.0 44.1 64.1 41.7 131 131 A G T <5S+ 0 0 66 -4,-2.4 2,-0.3 1,-0.2 -3,-0.2 0.582 78.0 81.2 80.1 12.9 45.2 64.6 38.0 132 132 A V S - 0 0 36 -2,-0.3 4,-2.7 -3,-0.1 5,-0.2 -0.533 30.8-109.8 -90.0 159.3 38.8 61.6 36.5 134 134 A R H > S+ 0 0 0 1,-0.2 4,-1.4 2,-0.2 64,-0.3 0.888 120.4 54.2 -42.5 -45.7 36.3 59.4 38.3 135 135 A Q H 4 S+ 0 0 34 1,-0.2 63,-1.4 2,-0.2 -1,-0.2 0.912 112.3 39.4 -63.5 -48.0 36.1 57.4 35.0 136 136 A Q H 4 S+ 0 0 114 1,-0.2 -1,-0.2 61,-0.2 -2,-0.2 0.854 110.7 60.7 -69.0 -36.1 39.9 56.7 34.7 137 137 A A H < S- 0 0 13 -4,-2.7 -1,-0.2 1,-0.1 -2,-0.2 0.799 90.3-163.2 -63.3 -33.6 40.3 56.1 38.5 138 138 A G < - 0 0 0 -4,-1.4 2,-0.3 -3,-0.2 58,-0.2 0.007 9.0-103.8 71.4-179.4 37.9 53.1 38.6 139 139 A L B +H 195 0D 0 56,-2.4 56,-2.5 -4,-0.1 2,-0.2 -0.956 50.4 107.1-142.6 156.3 36.1 51.5 41.6 140 140 A G > - 0 0 1 -2,-0.3 4,-2.4 54,-0.2 5,-0.1 -0.688 68.8 -90.5 149.9 162.6 36.4 48.4 43.8 141 141 A I H > S+ 0 0 10 -2,-0.2 4,-2.9 2,-0.2 5,-0.2 0.927 126.7 45.4 -62.7 -47.4 37.4 47.4 47.3 142 142 A K H > S+ 0 0 109 47,-0.2 4,-3.1 2,-0.2 5,-0.2 0.863 110.0 55.5 -67.4 -35.6 41.0 46.7 46.3 143 143 A K H > S+ 0 0 42 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.969 112.2 44.1 -54.6 -51.5 41.1 50.0 44.4 144 144 A L H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.951 115.1 46.9 -58.5 -54.4 40.0 51.7 47.6 145 145 A A H X S+ 0 0 29 -4,-2.9 4,-1.4 2,-0.2 -1,-0.2 0.921 112.5 50.0 -56.6 -49.9 42.5 49.7 49.8 146 146 A E H >< S+ 0 0 107 -4,-3.1 3,-0.9 1,-0.2 4,-0.4 0.952 112.7 46.9 -54.5 -50.7 45.3 50.3 47.4 147 147 A S H >< S+ 0 0 6 -4,-2.7 3,-1.3 1,-0.2 17,-0.3 0.850 106.1 60.7 -60.8 -33.2 44.6 54.1 47.3 148 148 A M H >X S+ 0 0 3 -4,-2.5 3,-2.1 1,-0.3 4,-1.7 0.814 88.3 70.1 -66.9 -29.1 44.4 54.2 51.1 149 149 A T T << S+ 0 0 73 -4,-1.4 -1,-0.3 -3,-0.9 -2,-0.2 0.750 90.4 64.8 -61.0 -19.2 48.0 53.0 51.5 150 150 A K T <4 S+ 0 0 80 -3,-1.3 7,-0.4 -4,-0.4 -1,-0.3 0.359 115.2 26.0 -84.2 2.3 49.0 56.4 50.2 151 151 A V T X4 S+ 0 0 7 -3,-2.1 2,-1.1 5,-0.1 3,-0.6 0.494 94.6 101.0-129.1 -18.9 47.5 58.3 53.2 152 152 A N T 3< S- 0 0 5 -4,-1.7 -71,-0.1 1,-0.3 3,-0.1 -0.602 110.5 -28.7 -86.4 93.9 47.6 55.7 56.0 153 153 A G T 3 S+ 0 0 5 -73,-1.5 2,-0.3 -2,-1.1 -1,-0.3 0.816 115.3 104.2 69.5 31.3 50.6 56.5 58.2 154 154 A V S < S- 0 0 59 -74,-0.9 -72,-0.3 -3,-0.6 -1,-0.3 -0.884 82.6 -74.8-131.5 167.2 52.7 58.1 55.5 155 155 A A - 0 0 51 -74,-0.3 2,-0.3 -2,-0.3 -75,-0.0 -0.323 59.2-102.1 -57.5 141.5 53.7 61.6 54.5 156 156 A R - 0 0 79 4,-0.0 2,-0.4 -3,-0.0 -1,-0.1 -0.554 38.2-177.3 -71.8 128.2 50.9 63.5 52.9 157 157 A V > - 0 0 64 -7,-0.4 4,-3.2 -2,-0.3 5,-0.2 -0.988 19.7-146.3-126.5 118.5 51.1 63.8 49.1 158 158 A E H > S+ 0 0 81 -2,-0.4 4,-3.0 1,-0.2 5,-0.2 0.831 96.0 48.8 -59.9 -42.7 48.2 65.8 47.6 159 159 A K H > S+ 0 0 115 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.913 116.5 44.2 -65.3 -40.3 47.8 64.0 44.4 160 160 A D H > S+ 0 0 44 2,-0.2 4,-2.1 -3,-0.2 -2,-0.2 0.901 115.2 48.8 -67.0 -44.2 47.7 60.6 46.3 161 161 A E H X S+ 0 0 0 -4,-3.2 4,-2.5 1,-0.2 -2,-0.2 0.933 111.0 51.2 -57.7 -46.6 45.4 62.1 48.9 162 162 A A H X S+ 0 0 0 -4,-3.0 4,-2.1 -5,-0.2 -32,-0.3 0.855 108.1 51.2 -64.9 -38.4 43.2 63.4 46.2 163 163 A L H X S+ 0 0 53 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.920 110.0 49.3 -64.9 -44.8 42.9 60.1 44.4 164 164 A F H X S+ 0 0 0 -4,-2.1 4,-2.9 -17,-0.3 5,-0.2 0.949 111.4 50.2 -57.6 -47.5 42.0 58.3 47.7 165 165 A L H X S+ 0 0 2 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.891 107.8 53.6 -59.1 -41.9 39.3 60.9 48.4 166 166 A L H X S+ 0 0 0 -4,-2.1 4,-0.9 2,-0.2 -1,-0.2 0.907 114.8 40.2 -57.9 -44.3 37.9 60.5 44.9 167 167 A I H X S+ 0 0 4 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.888 114.9 51.8 -76.5 -38.5 37.5 56.8 45.3 168 168 A V H X>S+ 0 0 0 -4,-2.9 4,-1.4 1,-0.2 5,-0.7 0.851 101.8 58.2 -72.3 -33.7 36.3 56.9 48.8 169 169 A V H X>S+ 0 0 18 -4,-2.5 5,-2.3 -5,-0.2 4,-0.6 0.900 115.5 39.6 -64.1 -31.3 33.5 59.5 48.1 170 170 A Q H <>S+ 0 0 0 -4,-0.9 5,-1.1 3,-0.2 -2,-0.2 0.806 114.0 50.8 -79.7 -35.6 32.2 56.9 45.6 171 171 A M H <5S+ 0 0 0 -4,-2.1 -2,-0.2 3,-0.2 -1,-0.2 0.651 130.4 17.4 -80.0 -17.6 32.8 53.8 47.6 172 172 A V H X5S+ 0 0 0 -4,-1.4 4,-1.3 -5,-0.2 -3,-0.2 0.721 134.1 31.9-117.4 -63.2 31.1 55.2 50.7 173 173 A G H XX -I 250 0E 0 -4,-2.7 4,-1.8 72,-0.3 3,-0.8 -0.951 51.3-167.9-120.4 112.4 22.9 54.2 44.9 179 179 A K H 3> S+ 0 0 85 70,-0.8 4,-2.9 -2,-0.5 5,-0.2 0.738 94.0 73.3 -57.4 -22.6 22.5 50.4 45.2 180 180 A Y H 3> S+ 0 0 36 69,-2.3 4,-1.4 68,-0.4 -1,-0.2 0.922 103.2 36.7 -56.7 -42.3 23.3 50.7 41.5 181 181 A I H <> S+ 0 0 0 -3,-0.8 4,-2.2 -7,-0.3 -2,-0.2 0.859 113.3 55.5 -79.1 -42.0 26.9 51.5 42.5 182 182 A E H X S+ 0 0 8 -4,-1.8 4,-2.5 -7,-0.4 -2,-0.2 0.949 109.7 49.4 -51.7 -51.4 27.0 49.1 45.5 183 183 A N H X S+ 0 0 15 -4,-2.9 4,-2.9 2,-0.2 -2,-0.2 0.863 104.7 56.6 -57.1 -42.2 26.0 46.3 43.0 184 184 A L H X S+ 0 0 18 -4,-1.4 4,-0.7 -5,-0.2 -1,-0.2 0.960 110.4 45.6 -54.5 -51.3 28.7 47.3 40.5 185 185 A V H >< S+ 0 0 2 -4,-2.2 3,-1.1 1,-0.2 -2,-0.2 0.946 115.0 47.2 -53.6 -54.2 31.2 46.8 43.3 186 186 A L H >< S+ 0 0 4 -4,-2.5 3,-1.0 1,-0.2 4,-0.2 0.839 111.2 50.4 -58.0 -39.7 29.6 43.4 44.5 187 187 A N H 3< S+ 0 0 8 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.541 120.3 35.7 -81.0 -5.6 29.4 42.0 40.9 188 188 A N T X< S+ 0 0 12 -3,-1.1 3,-0.6 -4,-0.7 -1,-0.3 -0.083 88.1 115.9-128.7 30.5 33.1 42.8 40.3 189 189 A F T < S+ 0 0 22 -3,-1.0 -47,-0.2 1,-0.2 -48,-0.1 0.876 71.8 42.2 -73.1 -41.5 34.3 42.1 43.8 190 190 A D T 3 S+ 0 0 75 -4,-0.2 -1,-0.2 265,-0.1 -4,-0.1 0.389 96.5 108.0 -92.2 0.8 36.6 39.1 43.4 191 191 A T S < S- 0 0 13 -3,-0.6 4,-0.1 1,-0.0 262,-0.1 -0.143 70.5-117.2-105.3 174.5 38.4 40.2 40.3 192 192 A A S S+ 0 0 53 260,-0.4 254,-0.1 1,-0.2 261,-0.1 0.991 111.8 20.0 -63.9 -67.4 41.7 41.5 38.8 193 193 A K S S- 0 0 66 1,-0.2 -1,-0.2 259,-0.1 253,-0.0 0.500 86.7-166.3 -85.2 -3.4 40.8 44.9 37.3 194 194 A E - 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