==== 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 26-OCT-90 8HVP . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.JASKOLSKI,M.MILLER,A.G.TOMASSELLI,T.K.SAWYER,D.G.STAPLES, . 205 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9620.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 33.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 33 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 2.9 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 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 0 RESIDUES PER ALPHA HELIX . 2 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 . 3 3 4 0 1 2 2 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 . 0 0 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 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 77 0, 0.0 198,-1.2 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 142.8 -1.7 6.7 34.1 2 2 A Q E -A 198 0A 138 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.968 360.0-173.4-106.6 114.9 2.0 6.2 34.4 3 3 A I E -A 197 0A 35 194,-2.0 194,-1.6 -2,-0.7 2,-0.0 -0.984 9.2-149.1-118.5 118.2 2.7 3.0 32.4 4 4 A T E -A 196 0A 64 -2,-0.5 3,-0.4 192,-0.2 192,-0.2 -0.087 16.0-124.9 -71.3 164.4 6.2 1.5 32.4 5 5 A L S S+ 0 0 1 190,-0.6 186,-0.2 1,-0.2 182,-0.1 0.565 78.7 103.2-101.9 -1.1 7.8 -0.5 29.6 6 6 A W S S+ 0 0 191 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.434 96.4 24.9 -51.9 -16.7 8.8 -3.8 31.3 7 7 A Q S S- 0 0 161 -3,-0.4 0, 0.0 180,-0.0 0, 0.0 -0.903 108.9 -77.5-146.1 158.8 5.8 -5.4 29.6 8 8 A R - 0 0 110 -2,-0.3 2,-1.8 1,-0.2 119,-0.1 -0.302 49.1-113.3 -55.1 137.8 3.9 -4.4 26.5 9 9 A P + 0 0 2 0, 0.0 15,-2.1 0, 0.0 2,-0.6 -0.560 51.9 166.4 -81.0 80.0 1.6 -1.5 27.2 10 10 A L E +D 23 0B 76 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.896 4.5 169.3-100.7 119.9 -1.7 -3.4 26.7 11 11 A V E -D 22 0B 20 11,-2.2 11,-3.1 -2,-0.6 2,-0.3 -0.897 38.9-100.0-123.8 151.9 -4.9 -1.5 28.0 12 12 A T E -D 21 0B 77 -2,-0.3 55,-1.1 9,-0.3 2,-0.4 -0.694 34.3-159.0 -81.4 134.2 -8.6 -2.3 27.5 13 13 A I E -DE 20 66B 0 7,-3.7 7,-3.3 -2,-0.3 2,-0.6 -0.889 7.9-148.6-116.5 135.1 -10.4 -0.3 24.8 14 14 A R E +DE 19 65B 101 51,-1.9 51,-3.1 -2,-0.4 2,-0.4 -0.993 20.3 176.3-110.6 111.5 -14.2 0.1 24.6 15 15 A I - 0 0 4 3,-3.1 49,-0.1 -2,-0.6 -2,-0.0 -0.895 66.0 -41.9-126.1 86.2 -15.3 0.4 21.1 16 16 A G S S- 0 0 63 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.974 121.2 -34.7 52.3 84.2 -19.1 0.6 20.8 17 17 A G S S+ 0 0 63 1,-0.1 2,-0.4 -3,-0.1 -1,-0.2 0.669 122.6 104.5 46.8 28.7 -20.3 -2.0 23.2 18 18 A Q - 0 0 98 2,-0.0 -3,-3.1 0, 0.0 2,-0.4 -0.996 58.3-153.4-131.3 128.1 -17.3 -4.1 22.3 19 19 A L E +D 14 0B 114 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.920 20.5 167.9-105.0 135.0 -14.3 -4.4 24.7 20 20 A K E -D 13 0B 57 -7,-3.3 -7,-3.7 -2,-0.4 2,-0.5 -0.929 37.1-119.6-140.2 164.1 -10.8 -5.2 23.4 21 21 A E E +D 12 0B 94 -2,-0.3 62,-0.4 -9,-0.3 2,-0.3 -0.906 42.2 178.3 -95.3 116.3 -7.1 -5.3 24.6 22 22 A A E -D 11 0B 0 -11,-3.1 -11,-2.2 -2,-0.5 2,-0.5 -0.932 24.9-118.6-126.3 163.4 -5.1 -2.8 22.4 23 23 A L E -Df 10 84B 9 60,-3.0 62,-3.6 -2,-0.3 2,-1.5 -0.855 13.2-134.1-106.0 124.1 -1.5 -1.7 22.4 24 24 A L E + f 0 85B 0 -15,-2.1 2,-0.8 -2,-0.5 62,-0.1 -0.573 35.2 177.1 -77.5 86.2 -0.3 1.9 22.9 25 25 A D > - 0 0 0 60,-1.5 3,-0.9 -2,-1.5 62,-0.3 -0.859 19.5-177.0 -99.2 98.3 2.2 2.0 20.0 26 26 A T T 3 S+ 0 0 0 -2,-0.8 -1,-0.1 1,-0.2 98,-0.1 0.328 82.5 66.8 -78.4 7.4 3.8 5.4 19.7 27 27 A G T 3 S+ 0 0 2 81,-0.1 178,-1.4 96,-0.1 2,-0.4 0.402 86.5 86.7-102.1 -3.2 5.6 4.1 16.5 28 28 A A B < -M 204 0C 0 -3,-0.9 59,-2.2 176,-0.3 176,-0.2 -0.820 61.8-160.3-101.8 132.4 2.3 3.8 14.7 29 29 A D S S+ 0 0 27 174,-1.6 2,-0.2 -2,-0.4 59,-0.1 0.839 78.4 28.4 -78.1 -38.8 0.8 6.8 12.8 30 30 A D S S- 0 0 34 173,-0.2 2,-0.5 57,-0.2 57,-0.2 -0.672 84.2-103.1-118.3 174.0 -2.6 5.3 12.9 31 31 A T - 0 0 1 -2,-0.2 45,-2.4 55,-0.2 2,-0.5 -0.919 36.0-171.8-104.7 113.3 -4.9 3.0 14.8 32 32 A V E -gH 76 84B 0 52,-0.9 52,-1.9 -2,-0.5 2,-0.2 -0.951 2.8-163.6-115.4 115.9 -5.2 -0.5 13.2 33 33 A L E -g 77 0B 2 43,-3.6 45,-3.5 -2,-0.5 47,-0.2 -0.619 28.2-104.8 -99.9 155.3 -7.7 -3.0 14.6 34 34 A E S S- 0 0 94 -2,-0.2 -1,-0.0 43,-0.2 49,-0.0 -0.522 73.8 -54.7 -67.2 152.0 -7.8 -6.8 13.9 35 35 A E S S+ 0 0 117 43,-0.3 2,-0.3 42,-0.1 -1,-0.2 0.136 82.2 150.6 -35.7 131.2 -10.6 -7.6 11.5 36 36 A M - 0 0 27 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.987 46.6-113.4-167.0 156.0 -13.9 -6.2 12.8 37 37 A N + 0 0 136 -2,-0.3 3,-0.0 40,-0.0 0, 0.0 -0.877 34.7 177.4-102.1 124.9 -17.3 -4.9 11.7 38 38 A L - 0 0 24 -2,-0.5 2,-0.2 2,-0.2 4,-0.1 -0.899 38.5-102.2-126.4 153.4 -17.9 -1.2 12.4 39 39 A P S S+ 0 0 105 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.574 80.6 56.3 -71.1 138.8 -21.0 0.8 11.5 40 40 A G S S- 0 0 60 -2,-0.2 2,-0.5 19,-0.1 -2,-0.2 -0.374 87.0 -65.7 126.9 160.2 -20.1 2.8 8.4 41 41 A K - 0 0 178 -2,-0.1 19,-0.3 19,-0.1 2,-0.2 -0.748 50.8-165.0 -83.0 123.1 -18.9 3.3 4.8 42 42 A W - 0 0 105 -2,-0.5 17,-0.2 17,-0.1 15,-0.1 -0.626 10.3-154.0-105.4 170.4 -15.3 2.2 4.6 43 43 A K E -I 58 0B 104 15,-0.9 15,-2.1 -2,-0.2 2,-0.4 -0.847 30.8-106.4-137.1 149.8 -12.8 3.0 1.8 44 44 A P E +I 57 0B 69 0, 0.0 13,-0.3 0, 0.0 2,-0.2 -0.859 41.0 178.7 -85.5 136.2 -9.8 0.7 1.2 45 45 A K E -I 56 0B 99 11,-3.8 11,-4.0 -2,-0.4 2,-0.4 -0.719 22.7-138.1-126.6 169.1 -6.3 1.9 2.2 46 46 A M E +I 55 0B 96 9,-0.3 156,-0.5 -2,-0.2 2,-0.3 -0.982 26.0 174.2-131.7 121.7 -2.8 0.4 2.1 47 47 A I E -I 54 0B 5 7,-2.1 7,-3.0 -2,-0.4 2,-0.3 -0.829 19.8-126.9-121.8 165.4 -0.5 1.0 5.1 48 48 A G E +Ij 53 203B 4 154,-2.1 156,-2.4 -2,-0.3 5,-0.2 -0.741 23.1 170.2-122.4 156.2 3.0 -0.3 5.9 49 49 A G - 0 0 10 3,-1.7 3,-0.2 -2,-0.3 156,-0.2 -0.474 60.6 -71.4-135.5-168.9 4.8 -2.0 8.7 50 50 A I S S+ 0 0 9 155,-0.4 101,-0.2 100,-0.4 3,-0.1 0.712 132.2 52.2 -73.7 -24.3 8.3 -3.6 9.0 51 51 A G S S- 0 0 28 99,-1.7 2,-0.3 1,-0.4 100,-0.2 0.662 119.8 -98.7 -84.0 -25.0 7.2 -6.5 6.7 52 52 A G - 0 0 28 98,-0.4 -3,-1.7 -3,-0.2 -1,-0.4 -0.854 63.3 -19.5 140.0-155.8 5.8 -4.3 3.9 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.607 43.8-170.5 -92.6 142.5 2.3 -3.0 2.9 54 54 A I E -I 47 0B 23 -7,-3.0 -7,-2.1 -2,-0.3 2,-0.5 -0.914 26.6-123.2-123.5 143.8 -1.1 -4.3 3.8 55 55 A K E -I 46 0B 128 -2,-0.3 -9,-0.3 -9,-0.2 2,-0.2 -0.894 37.8-173.4 -89.4 125.7 -4.4 -3.2 2.3 56 56 A V E -I 45 0B 4 -11,-4.0 -11,-3.8 -2,-0.5 2,-0.6 -0.725 24.4-129.9-119.9 162.3 -6.8 -1.9 5.1 57 57 A R E -IK 44 77B 80 20,-2.4 20,-2.2 -13,-0.3 2,-0.3 -0.972 32.7-149.6-120.2 116.6 -10.4 -0.8 5.2 58 58 A Q E -IK 43 76B 20 -15,-2.1 -15,-0.9 -2,-0.6 2,-0.4 -0.642 17.0-165.5 -93.5 139.8 -10.9 2.5 7.0 59 59 A Y E - K 0 75B 7 16,-2.0 16,-1.8 -2,-0.3 2,-0.2 -0.998 14.8-149.9-129.4 126.9 -13.5 4.2 9.1 60 60 A D S S+ 0 0 81 -2,-0.4 13,-0.1 -19,-0.3 14,-0.1 -0.433 70.5 13.4 -90.6 157.6 -13.5 8.0 9.8 61 61 A Q S S+ 0 0 167 11,-0.2 -1,-0.2 -2,-0.2 13,-0.1 0.841 76.6 152.7 30.4 96.5 -14.9 9.7 12.9 62 62 A I - 0 0 23 11,-0.4 11,-2.2 -3,-0.1 -1,-0.1 -0.913 39.9-128.7-149.3 118.7 -15.5 6.6 15.3 63 63 A P E - L 0 72B 69 0, 0.0 2,-0.3 0, 0.0 9,-0.3 -0.387 27.2-178.4 -75.3 145.0 -15.3 7.1 19.1 64 64 A V E - L 0 71B 3 7,-2.5 7,-2.6 -49,-0.1 2,-0.8 -0.992 22.7-138.1-143.4 140.4 -13.1 4.9 21.2 65 65 A E E -EL 14 70B 57 -51,-3.1 -51,-1.9 -2,-0.3 2,-1.3 -0.911 12.9-163.5-112.1 104.8 -12.6 4.7 24.9 66 66 A I E S-E 13 0B 0 3,-2.8 -53,-0.2 -2,-0.8 -54,-0.0 -0.766 79.4 -39.0 -89.1 92.8 -8.9 4.3 25.7 67 67 A X S S- 0 0 55 -2,-1.3 -1,-0.2 -55,-1.1 -54,-0.1 0.930 125.5 -40.6 49.1 54.4 -9.1 3.2 29.3 68 68 A G S S+ 0 0 53 1,-0.2 2,-0.3 -3,-0.2 -1,-0.2 0.781 116.4 109.3 68.7 33.7 -11.9 5.6 29.9 69 69 A H - 0 0 65 -5,-0.1 -3,-2.8 -3,-0.0 2,-0.5 -0.980 66.1-128.1-129.5 127.3 -10.6 8.5 27.9 70 70 A K E +L 65 0B 111 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.720 28.1 174.4 -90.6 125.7 -12.5 9.3 24.8 71 71 A A E -L 64 0B 0 -7,-2.6 -7,-2.5 -2,-0.5 2,-0.3 -0.723 13.1-158.8-112.6 162.5 -11.0 9.7 21.3 72 72 A I E +L 63 0B 87 -9,-0.3 2,-0.3 -2,-0.2 -11,-0.2 -0.777 42.3 81.3-143.4 101.2 -13.0 10.1 18.0 73 73 A G - 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