==== 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 30-AUG-05 2AVM . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR F.LIU,P.I.BOROSS,Y.F.WANG,J.TOZSER,J.M.LOUIS,R.W.HARRISON,I. . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9850.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.7 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 3.0 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 . 20 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 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 . 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 . 2 2 3 0 0 2 1 3 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 2 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 80 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 171.1 -0.0 39.0 17.9 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.972 360.0-162.5-105.4 123.8 -0.0 36.7 21.0 3 3 A I E -A 197 0A 34 194,-3.1 194,-2.6 -2,-0.5 2,-0.1 -0.940 3.2-153.2-110.7 117.6 0.9 33.2 20.0 4 4 A T - 0 0 67 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.339 15.4-130.2 -78.3 171.5 0.1 30.4 22.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.163 73.5 109.7-120.1 20.7 2.2 27.2 22.5 6 6 A W S S+ 0 0 162 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.803 93.3 20.0 -63.4 -30.8 -0.5 24.5 22.4 7 7 A K S S- 0 0 147 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.847 111.4 -67.6-128.3 169.7 0.7 23.8 18.8 8 8 A R - 0 0 141 -2,-0.3 2,-1.6 1,-0.1 119,-0.1 -0.372 52.4-118.9 -57.8 134.6 3.9 24.5 16.9 9 9 A P + 0 0 5 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.561 46.0 172.6 -84.8 86.4 4.2 28.3 16.4 10 10 A L E +D 23 0B 78 -2,-1.6 2,-0.3 13,-0.2 13,-0.2 -0.797 6.2 177.5 -97.2 141.1 4.2 28.4 12.6 11 11 A V E -D 22 0B 17 11,-2.6 11,-2.6 -2,-0.4 2,-0.4 -0.913 30.5-110.1-136.0 159.4 4.1 31.6 10.6 12 12 A T E -D 21 0B 86 -2,-0.3 55,-2.8 9,-0.2 2,-0.3 -0.774 35.7-172.3 -88.6 136.0 4.2 32.7 7.0 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.3 -2,-0.4 2,-0.5 -0.876 19.1-143.6-122.5 159.5 7.2 34.4 5.8 14 14 A K E +DE 19 65B 91 51,-2.3 51,-2.4 -2,-0.3 2,-0.3 -0.995 31.5 159.0-121.3 124.2 8.2 36.2 2.6 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.4 -2,-0.5 49,-0.1 -0.991 65.0 -4.4-148.8 130.5 11.8 35.8 1.6 16 16 A G T 3 S- 0 0 49 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.808 128.9 -55.6 57.3 32.5 13.4 36.1 -1.8 17 17 A G T 3 S+ 0 0 64 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.496 117.7 107.7 81.1 2.5 10.1 36.7 -3.4 18 18 A Q E < -D 15 0B 78 -3,-2.4 -3,-2.4 2,-0.0 2,-0.4 -0.869 64.2-132.4-116.1 148.7 8.7 33.4 -2.1 19 19 A L E +D 14 0B 119 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.826 33.6 167.9 -97.1 134.7 6.2 32.6 0.6 20 20 A K E -D 13 0B 29 -7,-2.3 -7,-3.1 -2,-0.4 2,-0.4 -0.955 33.8-121.7-138.4 158.8 7.2 29.9 3.1 21 21 A E E +D 12 0B 120 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.863 37.1 179.3 -97.8 139.6 6.0 28.5 6.4 22 22 A A E -D 11 0B 2 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.5 -0.980 27.3-117.1-145.7 155.5 8.5 28.6 9.3 23 23 A L E -Df 10 84B 18 60,-2.9 62,-3.0 -2,-0.3 2,-0.7 -0.758 22.9-130.3 -93.3 128.5 8.8 27.8 12.9 24 24 A I E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.698 33.9-176.4 -74.7 113.4 9.3 30.5 15.6 25 25 A D > + 0 0 2 60,-2.7 3,-2.0 -2,-0.7 62,-0.3 -0.858 23.8 179.5-124.1 94.5 12.3 28.9 17.5 26 26 A T T 3 S+ 0 0 1 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.699 86.7 63.9 -65.2 -16.4 13.5 30.9 20.5 27 27 A G T 3 S+ 0 0 1 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.321 87.8 86.6 -84.6 6.0 16.0 28.0 20.9 28 28 A A < - 0 0 0 -3,-2.0 59,-3.0 57,-0.2 60,-0.2 -0.938 57.2-164.6-111.5 125.7 17.7 28.9 17.6 29 29 A D S S+ 0 0 38 -2,-0.5 59,-1.2 57,-0.2 2,-0.3 0.838 78.3 35.0 -66.8 -35.7 20.4 31.5 17.4 30 30 A D S S- 0 0 32 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.743 82.9-109.8-122.7 161.7 20.0 31.8 13.6 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.3 2,-0.4 -0.832 33.9-169.0 -95.6 129.5 17.4 31.6 10.9 32 32 A V E -gH 76 84B 0 52,-1.9 52,-2.9 -2,-0.4 2,-0.3 -0.987 4.6-176.5-132.0 121.4 17.6 28.5 8.7 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.2 -2,-0.4 47,-0.2 -0.893 29.6-105.7-121.5 145.0 15.7 27.9 5.5 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.088 68.8 -51.9 -57.6 165.5 15.4 25.0 3.1 35 35 A E S S+ 0 0 115 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.113 80.4 133.5 -53.2 129.7 17.2 25.2 -0.2 36 36 A M - 0 0 16 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.952 55.4 -93.2-163.4 163.0 16.4 28.3 -2.2 37 37 A S + 0 0 98 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.723 39.9 176.2 -86.7 140.3 18.2 31.0 -4.1 38 38 A L - 0 0 12 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.966 28.6-108.2-136.2 153.5 19.3 34.2 -2.4 39 39 A P + 0 0 96 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.428 69.8 25.9 -80.2 160.3 21.3 37.2 -3.7 40 40 A G S S- 0 0 36 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.181 93.6 -35.8 89.4-175.7 24.8 38.1 -2.8 41 41 A R - 0 0 216 -2,-0.1 19,-0.6 19,-0.0 2,-0.3 -0.399 55.1-167.5 -77.5 156.4 27.9 36.4 -1.6 42 42 A W E -I 59 0B 134 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.945 11.5-157.9-137.5 166.7 27.8 33.5 0.9 43 43 A K E -I 58 0B 134 15,-1.4 15,-3.0 -2,-0.3 2,-0.1 -0.982 31.1-101.9-139.4 153.0 30.1 31.6 3.1 44 44 A P E -I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.374 37.2-179.8 -75.5 153.7 29.8 28.1 4.5 45 45 A K E -I 56 0B 77 11,-2.1 11,-2.9 -2,-0.1 2,-0.5 -0.987 22.4-140.0-147.1 147.9 28.8 27.4 8.1 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.969 23.3-172.8-107.9 131.2 28.2 24.3 10.2 47 47 A I E -I 54 0B 1 7,-2.4 7,-2.4 -2,-0.5 2,-0.3 -0.971 4.9-163.6-126.5 141.1 25.2 24.5 12.6 48 48 A G E +I 53 0B 0 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.800 24.9 124.7-127.7 162.8 24.3 22.0 15.3 49 49 A G E > -I 52 0B 3 3,-1.7 3,-2.3 -2,-0.3 2,-0.1 -0.868 69.4 -1.7-178.5-149.4 21.6 20.8 17.6 50 50 A I T 3 S+ 0 0 12 1,-0.3 101,-2.2 -2,-0.3 102,-0.8 -0.420 133.2 20.9 -63.3 133.2 19.8 17.6 18.3 51 51 A G T 3 S- 0 0 29 128,-0.3 2,-0.3 100,-0.3 -1,-0.3 0.361 120.6 -92.6 88.9 -5.4 21.1 15.0 16.0 52 52 A G E < -I 49 0B 27 -3,-2.3 -3,-1.7 100,-0.1 2,-0.3 -0.755 64.9 -23.6 104.6-149.0 24.4 16.8 15.3 53 53 A F E -I 48 0B 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.735 37.4-166.7-114.0 151.4 25.4 19.3 12.6 54 54 A I E -I 47 0B 22 -7,-2.4 -7,-2.4 -2,-0.3 2,-0.4 -0.954 25.8-119.6-127.5 154.9 24.5 20.3 9.0 55 55 A K E +I 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.791 38.0 172.6 -94.6 133.6 26.3 22.4 6.5 56 56 A V E -I 45 0B 3 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.851 33.4-113.1-133.5 167.0 24.6 25.6 5.3 57 57 A R E -IJ 44 77B 48 20,-2.7 20,-2.3 -2,-0.3 2,-0.6 -0.920 28.6-142.1-104.4 129.9 25.3 28.6 3.2 58 58 A Q E -IJ 43 76B 38 -15,-3.0 -15,-1.4 -2,-0.5 2,-0.4 -0.845 18.6-177.2 -97.3 119.2 25.3 32.0 5.1 59 59 A Y E -IJ 42 75B 13 16,-2.6 16,-2.6 -2,-0.6 3,-0.3 -0.925 12.1-151.6-112.0 135.0 23.8 35.0 3.3 60 60 A D E + 0 0 84 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.0 -0.644 66.4 24.1-104.5 161.7 23.9 38.4 4.9 61 61 A Q E S+ 0 0 140 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.894 75.0 164.1 59.6 42.2 21.6 41.5 4.7 62 62 A I E - J 0 73B 9 11,-2.7 11,-2.0 -3,-0.3 2,-0.4 -0.816 31.6-137.7 -95.6 127.0 18.5 39.5 3.6 63 63 A I E + J 0 72B 118 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.702 29.5 173.8 -85.6 136.6 15.2 41.3 3.8 64 64 A I E -EJ 15 71B 2 7,-3.0 7,-2.5 -2,-0.4 2,-0.5 -0.988 28.4-145.3-145.3 146.3 12.4 39.2 5.2 65 65 A E E -EJ 14 70B 66 -51,-2.4 -51,-2.3 -2,-0.4 2,-0.6 -0.961 16.9-167.3-116.2 115.4 8.7 39.7 6.2 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-2.0 -2,-0.5 -53,-0.2 -0.949 75.0 -27.2-106.7 108.3 7.6 37.5 9.1 67 67 A A T 3 S- 0 0 46 -55,-2.8 -1,-0.2 -2,-0.6 -54,-0.1 0.865 130.5 -45.8 50.9 38.1 3.9 37.4 9.7 68 68 A G T 3 S+ 0 0 48 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.429 115.9 114.3 92.3 -1.1 3.7 40.8 8.1 69 69 A H E < - J 0 66B 72 -3,-2.0 -3,-2.6 2,-0.0 2,-0.2 -0.929 59.2-135.9-109.0 121.0 6.7 42.4 10.0 70 70 A K E + J 0 65B 148 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.552 31.5 159.3 -83.0 143.5 9.8 43.4 8.0 71 71 A A E - J 0 64B 12 -7,-2.5 -7,-3.0 -2,-0.2 2,-0.4 -0.970 26.1-143.1-148.0 165.0 13.3 42.7 9.1 72 72 A I E + J 0 63B 68 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.991 41.4 101.8-129.9 142.4 16.8 42.4 7.7 73 73 A G E - 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