==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ACID PROTEASE) 04-MAR-96 3UPJ . COMPND 2 MOLECULE: HIV-2 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 2; . AUTHOR K.D.WATENPAUGH,A.M.MULICHAK,M.N.JANAKIRAMAN . 196 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10287.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 123 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 34.2 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 . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 3.1 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 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 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 0 PARALLEL BRIDGES PER LADDER . 1 2 2 0 0 2 2 1 1 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 1 0 0 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 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 P 0 0 101 0, 0.0 196,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 168.5 21.8 26.3 22.3 2 2 A Q E -A 196 0A 124 194,-0.2 2,-0.6 192,-0.0 194,-0.2 -0.928 360.0-156.7-119.1 140.1 20.0 25.4 19.1 3 3 A F E -A 195 0A 39 192,-2.5 192,-1.4 -2,-0.4 2,-0.1 -0.919 5.5-160.9-113.6 104.8 17.5 22.7 18.2 4 4 A S - 0 0 60 -2,-0.6 3,-0.4 190,-0.2 190,-0.1 -0.404 26.0-129.2 -68.0 165.6 17.3 21.6 14.6 5 5 A L S S+ 0 0 1 188,-0.4 184,-0.2 1,-0.2 -1,-0.1 0.258 80.9 105.5-110.9 24.3 13.9 19.9 14.3 6 6 A W S S+ 0 0 187 183,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.629 91.6 31.0 -71.4 -9.4 15.0 16.7 12.6 7 7 A K S S- 0 0 165 -3,-0.4 0, 0.0 178,-0.0 0, 0.0 -0.936 108.0 -79.1-144.5 155.4 14.4 15.0 16.0 8 8 A R - 0 0 111 -2,-0.3 2,-2.0 1,-0.1 117,-0.1 -0.385 41.0-121.5 -62.6 133.5 12.0 15.8 18.8 9 9 A P + 0 0 3 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.525 51.2 165.6 -77.1 77.8 13.2 18.8 21.0 10 10 A V E +C 23 0B 67 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.857 7.2 167.3-104.0 133.9 13.2 16.7 24.3 11 11 A V E -C 22 0B 27 11,-2.8 11,-3.1 -2,-0.4 2,-0.4 -0.846 32.8-112.6-140.1 165.6 14.9 17.9 27.5 12 12 A T E +C 21 0B 58 -2,-0.3 55,-0.5 9,-0.2 2,-0.2 -0.899 37.0 168.4-102.7 138.7 15.3 17.1 31.3 13 13 A A E -CD 20 66B 0 7,-1.9 7,-1.7 -2,-0.4 2,-0.5 -0.770 29.9-124.8-137.3 175.6 13.9 19.5 33.9 14 14 A Y E -CD 19 65B 100 51,-1.8 51,-1.6 -2,-0.2 2,-0.7 -0.985 9.8-158.2-132.6 118.4 13.2 19.5 37.6 15 15 A I E > S-CD 18 64B 0 3,-2.5 3,-2.4 -2,-0.5 49,-0.2 -0.899 86.7 -30.8 -94.9 112.4 9.8 20.3 38.9 16 16 A E T 3 S- 0 0 73 47,-2.6 -1,-0.2 -2,-0.7 48,-0.1 0.830 131.4 -40.4 42.2 44.6 10.6 21.3 42.5 17 17 A G T 3 S+ 0 0 58 46,-0.2 -1,-0.3 1,-0.2 47,-0.0 -0.111 113.0 112.8 103.0 -35.5 13.6 18.9 42.6 18 18 A Q E < -C 15 0B 75 -3,-2.4 -3,-2.5 1,-0.1 2,-0.3 -0.572 61.9-130.8 -80.7 129.1 12.1 15.9 40.7 19 19 A P E +C 14 0B 86 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.594 33.3 163.7 -80.8 136.3 13.6 15.0 37.2 20 20 A V E -C 13 0B 22 -7,-1.7 -7,-1.9 -2,-0.3 2,-0.6 -0.986 36.9-118.0-148.2 150.1 11.3 14.4 34.2 21 21 A E E +C 12 0B 116 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.841 39.8 179.6 -95.5 123.2 11.7 14.3 30.4 22 22 A V E -C 11 0B 2 -11,-3.1 -11,-2.8 -2,-0.6 2,-0.4 -0.855 25.1-129.2-125.0 160.2 9.7 16.9 28.6 23 23 A L E -Ce 10 84B 7 60,-1.8 62,-2.5 -2,-0.3 2,-0.7 -0.842 22.6-126.6-106.1 135.7 9.0 18.1 25.0 24 24 A L E - e 0 85B 2 -15,-2.5 2,-0.5 -2,-0.4 62,-0.1 -0.765 33.0-174.5 -82.5 114.8 9.3 21.7 24.0 25 25 A D > - 0 0 16 60,-1.9 3,-0.5 -2,-0.7 65,-0.1 -0.936 19.5-175.9-119.2 114.8 6.0 22.6 22.3 26 26 A T T 3 S+ 0 0 0 -2,-0.5 96,-0.1 1,-0.2 97,-0.1 0.621 81.0 59.5 -85.4 -10.8 5.4 26.0 20.6 27 27 A G T 3 S+ 0 0 8 94,-0.1 2,-0.3 79,-0.1 -1,-0.2 0.512 89.7 81.6 -95.7 -3.8 1.7 25.5 19.7 28 28 A A < - 0 0 24 -3,-0.5 59,-2.2 57,-0.1 60,-0.1 -0.768 61.4-154.6-104.0 147.9 0.4 24.9 23.2 29 29 A D S S+ 0 0 70 -2,-0.3 59,-1.0 57,-0.2 2,-0.2 0.858 75.3 37.0 -84.8 -42.9 -0.4 27.7 25.6 30 30 A D S S- 0 0 64 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.549 75.9-115.6-106.7 178.9 0.0 25.7 28.9 31 31 A S - 0 0 0 43,-0.3 45,-2.3 54,-0.2 2,-0.4 -0.927 25.4-179.1-121.0 137.5 2.3 23.1 30.4 32 32 A I E +fG 76 84B 12 52,-1.4 52,-2.4 -2,-0.4 2,-0.3 -0.985 2.3 177.9-143.0 131.2 1.4 19.6 31.6 33 33 A V E -f 77 0B 0 43,-2.6 45,-0.8 -2,-0.4 2,-0.3 -0.960 19.5-134.4-130.6 144.3 3.4 16.8 33.1 34 34 A A S S+ 0 0 32 -2,-0.3 45,-0.1 43,-0.2 49,-0.1 -0.715 74.4 22.0-100.9 147.4 2.5 13.2 34.4 35 35 A G S S+ 0 0 74 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.961 83.2 115.5 68.5 58.0 3.5 11.6 37.6 36 36 A I - 0 0 15 -3,-0.2 2,-0.4 2,-0.0 -1,-0.2 -0.982 43.9-154.5-153.2 142.1 4.5 14.3 40.1 37 37 A E + 0 0 165 -2,-0.3 2,-0.2 2,-0.0 0, 0.0 -0.986 18.4 178.6-121.2 134.0 3.1 15.5 43.4 38 38 A L - 0 0 29 -2,-0.4 24,-0.0 2,-0.1 -2,-0.0 -0.668 32.1-137.2-126.1 175.8 3.6 19.0 44.7 39 39 A G + 0 0 80 -2,-0.2 3,-0.1 2,-0.1 -1,-0.0 0.308 64.7 113.5-117.0 5.3 2.5 21.1 47.7 40 40 A N S S- 0 0 32 1,-0.1 2,-0.2 19,-0.0 -2,-0.1 -0.208 83.0 -77.7 -72.2 167.1 1.6 24.4 46.0 41 41 A N - 0 0 106 19,-0.3 19,-1.8 18,-0.0 2,-0.3 -0.494 59.7-170.0 -69.3 132.2 -1.9 25.7 45.9 42 42 A Y E -H 59 0B 143 17,-0.2 17,-0.2 -2,-0.2 -1,-0.0 -0.892 21.2-172.6-128.5 160.8 -4.0 23.8 43.3 43 43 A S E -H 58 0B 71 15,-1.7 15,-3.2 -2,-0.3 2,-0.2 -0.985 34.7-104.7-149.4 137.8 -7.3 23.9 41.6 44 44 A P E +H 57 0B 101 0, 0.0 2,-0.3 0, 0.0 13,-0.3 -0.462 41.3 176.6 -69.4 137.4 -8.9 21.2 39.2 45 45 A K E -H 56 0B 79 11,-1.6 11,-3.0 -2,-0.2 2,-0.4 -0.897 25.5-141.9-137.3 164.7 -9.0 21.9 35.4 46 46 A I E -H 55 0B 99 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.990 20.3-165.5-132.1 117.2 -10.1 20.2 32.2 47 47 A V E -H 54 0B 23 7,-1.8 7,-2.7 -2,-0.4 2,-0.5 -0.805 10.4-144.0-105.3 150.0 -7.8 20.7 29.2 48 48 A G E -H 53 0B 49 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.961 22.1-179.3-115.8 119.7 -8.9 19.8 25.6 49 49 A G - 0 0 28 3,-2.6 100,-0.1 -2,-0.5 98,-0.0 -0.182 50.9 -73.1 -99.9-158.2 -6.2 18.5 23.3 50 50 A I S S+ 0 0 38 1,-0.2 99,-0.2 -2,-0.1 130,-0.1 0.645 130.3 35.1 -74.9 -16.8 -6.2 17.4 19.7 51 51 A G S S- 0 0 30 97,-2.7 2,-0.3 1,-0.4 98,-0.3 0.672 123.8 -58.6-109.5 -24.5 -8.2 14.2 20.5 52 52 A G - 0 0 26 96,-0.9 -3,-2.6 98,-0.2 -1,-0.4 -0.963 68.6 -49.1 168.0-170.5 -10.5 15.0 23.4 53 53 A F E -H 48 0B 165 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.595 39.6-163.6 -92.5 155.0 -10.6 16.3 27.0 54 54 A I E -H 47 0B 29 -7,-2.7 -7,-1.8 -2,-0.2 2,-0.3 -0.978 21.3-120.2-137.8 139.4 -8.6 15.2 30.0 55 55 A N E +H 46 0B 133 -2,-0.3 24,-0.4 -9,-0.2 2,-0.3 -0.678 43.8 164.5 -79.9 135.7 -9.1 15.8 33.8 56 56 A T E -H 45 0B 10 -11,-3.0 -11,-1.6 -2,-0.3 2,-0.4 -0.839 36.2-129.4-143.4-179.2 -6.3 17.7 35.5 57 57 A L E -HI 44 77B 49 20,-1.2 20,-2.2 -13,-0.3 2,-0.4 -0.996 24.0-148.0-136.4 131.7 -5.0 19.6 38.6 58 58 A E E -HI 43 76B 38 -15,-3.2 -15,-1.7 -2,-0.4 2,-0.4 -0.869 8.1-163.8-109.7 134.9 -3.3 23.0 38.3 59 59 A Y E -HI 42 75B 16 16,-2.6 16,-1.7 -2,-0.4 3,-0.3 -0.927 7.7-148.6-116.7 142.1 -0.6 24.3 40.6 60 60 A K E S+ 0 0 99 -19,-1.8 -19,-0.3 -2,-0.4 14,-0.1 -0.733 72.1 17.1-106.5 154.0 0.6 28.0 40.9 61 61 A N E S+ 0 0 106 -2,-0.3 2,-0.2 1,-0.2 13,-0.2 0.791 76.3 166.1 61.4 34.2 4.0 29.3 41.7 62 62 A V E - I 0 73B 0 11,-2.4 11,-2.7 -3,-0.3 2,-0.6 -0.571 33.7-127.6 -83.4 143.1 6.0 26.1 41.0 63 63 A E E - I 0 72B 51 9,-0.2 -47,-2.6 -2,-0.2 2,-0.4 -0.815 29.4-175.6 -93.8 125.5 9.8 26.3 40.8 64 64 A I E -DI 15 71B 0 7,-2.7 7,-1.9 -2,-0.6 2,-0.5 -0.923 18.4-159.1-125.0 140.2 11.3 24.8 37.7 65 65 A E E +DI 14 70B 78 -51,-1.6 -51,-1.8 -2,-0.4 2,-0.3 -0.980 27.6 156.0-115.4 116.0 14.9 24.3 36.5 66 66 A V E > -DI 13 69B 1 3,-2.2 3,-2.2 -2,-0.5 -53,-0.1 -0.989 66.2 -4.5-143.4 132.1 15.3 23.8 32.8 67 67 A L T 3 S- 0 0 37 -55,-0.5 3,-0.1 -2,-0.3 -54,-0.1 0.737 126.9 -58.6 57.0 29.9 18.4 24.5 30.6 68 68 A N T 3 S+ 0 0 154 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.551 116.3 109.6 78.0 9.6 20.3 26.0 33.6 69 69 A K E < - I 0 66B 93 -3,-2.2 -3,-2.2 2,-0.0 2,-0.4 -0.850 56.9-143.7-117.9 150.7 17.7 28.6 34.2 70 70 A K E + I 0 65B 134 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.950 23.6 161.9-117.5 138.1 15.2 29.0 37.0 71 71 A V E - I 0 64B 25 -7,-1.9 -7,-2.7 -2,-0.4 2,-0.6 -0.961 35.6-128.7-146.9 159.1 11.6 30.3 36.9 72 72 A R E + I 0 63B 155 -2,-0.3 2,-0.2 -9,-0.2 -9,-0.2 -0.973 48.1 157.1-109.7 118.6 8.4 30.2 38.9 73 73 A A E - 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