==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-FEB-96 1MTR . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR W.WICKRAMASINGHE,J.BEGUN,J.L.MARTIN . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9330.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.2 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 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 . 26 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.5 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 1 3 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 2 2 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 82 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 172.3 -2.5 6.7 34.7 2 2 A Q E -A 198 0A 135 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.980 360.0-163.1-111.1 119.7 1.3 6.3 34.6 3 3 A I E -A 197 0A 33 194,-3.4 194,-2.8 -2,-0.5 2,-0.2 -0.932 4.0-151.3-113.4 123.9 2.1 3.1 32.7 4 4 A T - 0 0 61 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.467 15.6-128.9 -85.2 167.6 5.6 1.4 33.0 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.163 76.1 105.5-111.5 24.2 7.0 -0.6 30.2 6 6 A W S S+ 0 0 172 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.790 94.5 30.3 -71.5 -24.4 8.1 -3.9 31.8 7 7 A K S S- 0 0 141 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.835 110.4 -79.5-125.7 166.0 5.1 -5.4 30.1 8 8 A R - 0 0 110 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.427 49.4-115.4 -62.5 135.1 3.3 -4.5 26.9 9 9 A P + 0 0 3 0, 0.0 15,-2.2 0, 0.0 2,-0.4 -0.497 53.0 165.6 -76.2 76.2 1.2 -1.4 27.5 10 10 A L E +D 23 0B 68 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.795 5.7 167.8 -97.1 134.8 -2.2 -3.2 26.9 11 11 A V E -D 22 0B 16 11,-2.3 11,-3.0 -2,-0.4 2,-0.3 -0.900 36.9 -99.3-137.6 165.8 -5.5 -1.5 27.9 12 12 A T E -D 21 0B 70 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.700 37.7-175.4 -91.6 140.5 -9.2 -2.1 27.3 13 13 A I E -DE 20 66B 2 7,-2.7 7,-2.5 -2,-0.3 2,-0.5 -0.881 20.2-138.8-130.6 157.3 -10.9 0.0 24.7 14 14 A R E +DE 19 65B 93 51,-1.9 51,-2.2 -2,-0.3 2,-0.3 -0.997 32.2 161.8-119.9 122.9 -14.6 0.2 23.6 15 15 A I E > +DE 18 64B 2 3,-3.1 3,-2.4 -2,-0.5 49,-0.1 -0.991 66.8 3.4-144.4 134.6 -15.1 0.5 19.9 16 16 A G T 3 S- 0 0 46 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.785 131.0 -61.4 60.3 27.8 -18.3 -0.1 17.9 17 17 A G T 3 S+ 0 0 64 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.412 118.5 111.6 77.6 2.4 -20.0 -0.8 21.2 18 18 A Q E < -D 15 0B 103 -3,-2.4 -3,-3.1 0, 0.0 2,-0.4 -0.836 65.3-128.1-115.8 142.2 -17.5 -3.7 21.8 19 19 A L E +D 14 0B 119 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.725 35.1 163.4 -87.8 134.3 -14.6 -4.1 24.3 20 20 A K E -D 13 0B 40 -7,-2.5 -7,-2.7 -2,-0.4 2,-0.5 -0.876 37.7-111.1-143.0 167.3 -11.1 -5.1 23.1 21 21 A E E -D 12 0B 102 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.897 39.7-179.5-102.5 133.4 -7.5 -5.1 24.3 22 22 A A E -Df 11 83B 0 -11,-3.0 -11,-2.3 -2,-0.5 2,-0.4 -0.974 26.5-122.7-138.7 154.0 -5.2 -2.7 22.5 23 23 A L E -Df 10 84B 2 60,-3.2 62,-3.4 -2,-0.3 2,-0.9 -0.771 20.3-133.8 -94.7 128.9 -1.6 -1.7 22.6 24 24 A L E - f 0 85B 0 -15,-2.2 2,-0.6 -2,-0.4 62,-0.1 -0.779 34.6-175.0 -82.3 109.3 -0.6 2.0 23.3 25 25 A D > - 0 0 0 60,-2.5 3,-1.5 -2,-0.9 62,-0.3 -0.854 26.0-179.2-120.3 101.1 1.9 2.4 20.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.3 -1,-0.1 0.640 86.0 63.2 -71.2 -12.7 3.9 5.6 20.2 27 27 A G T 3 S+ 0 0 0 174,-0.2 2,-0.6 81,-0.1 -1,-0.3 0.539 88.0 87.7 -87.8 -4.8 5.7 4.2 17.2 28 28 A A < - 0 0 0 -3,-1.5 59,-3.4 173,-0.6 60,-0.2 -0.826 56.3-167.7 -99.3 120.4 2.4 4.1 15.3 29 29 A D S S+ 0 0 42 -2,-0.6 59,-1.4 57,-0.2 2,-0.2 0.907 78.5 33.2 -66.0 -42.2 1.2 7.1 13.4 30 30 A D S S- 0 0 54 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.684 84.2-109.0-114.3 170.7 -2.2 5.5 13.0 31 31 A T - 0 0 1 43,-0.5 45,-2.8 -2,-0.2 2,-0.5 -0.857 31.5-170.9-101.1 120.2 -4.6 3.3 14.8 32 32 A V E -gH 76 84B 0 52,-1.4 52,-3.2 -2,-0.5 2,-0.3 -0.980 2.7-171.1-119.7 122.3 -5.0 -0.2 13.3 33 33 A I E -g 77 0B 1 43,-3.3 45,-2.2 -2,-0.5 3,-0.2 -0.873 30.1-101.6-113.4 143.0 -7.7 -2.6 14.6 34 34 A E - 0 0 70 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.147 63.3 -66.4 -57.6 157.0 -8.2 -6.3 13.8 35 35 A E S S+ 0 0 111 43,-0.4 2,-0.3 42,-0.1 -1,-0.2 -0.221 76.4 139.7 -53.5 126.7 -10.9 -7.2 11.3 36 36 A M - 0 0 19 -3,-0.2 2,-0.6 2,-0.0 -3,-0.1 -0.966 56.7 -93.8-161.2 164.0 -14.4 -6.3 12.6 37 37 A N - 0 0 144 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.808 43.2-178.7 -90.0 119.8 -17.7 -4.9 11.4 38 38 A L - 0 0 11 -2,-0.6 2,-0.1 2,-0.2 -2,-0.0 -0.976 30.2-115.8-120.2 133.2 -17.8 -1.2 12.2 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.2 0, 0.0 -23,-0.1 -0.461 76.0 52.7 -67.3 142.1 -20.8 0.9 11.4 40 40 A G S S- 0 0 58 -2,-0.1 -2,-0.2 19,-0.1 2,-0.1 -0.464 89.1 -60.8 121.9 168.3 -20.0 3.5 8.8 41 41 A K - 0 0 93 -2,-0.2 19,-0.4 19,-0.1 2,-0.3 -0.425 49.0-159.5 -81.3 161.0 -18.6 4.0 5.3 42 42 A W - 0 0 124 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.997 12.9-149.2-147.6 148.9 -15.0 3.0 4.6 43 43 A K E -I 58 0B 47 15,-1.8 15,-3.4 -2,-0.3 2,-0.1 -0.926 31.0-114.1-115.8 137.1 -12.3 3.8 2.0 44 44 A P E +I 57 0B 103 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.506 44.7 171.7 -69.8 144.5 -9.6 1.2 1.0 45 45 A K E -I 56 0B 91 11,-2.6 11,-3.1 -2,-0.1 2,-0.4 -0.957 26.5-136.2-148.6 162.8 -6.1 2.3 2.1 46 46 A M E +I 55 0B 104 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.994 22.5 173.6-127.7 131.2 -2.6 0.9 2.3 47 47 A I E -I 54 0B 11 7,-1.6 7,-2.6 -2,-0.4 2,-0.3 -0.924 14.1-149.9-131.2 155.2 -0.2 1.3 5.2 48 48 A G E +I 53 0B 21 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.935 17.9 164.6-130.3 150.4 3.2 -0.1 5.9 49 49 A G E > -I 52 0B 8 3,-2.3 3,-1.3 152,-0.6 100,-0.1 -0.554 61.8 -45.3-135.4-154.8 5.2 -1.1 9.0 50 50 A I T 3 S+ 0 0 14 151,-0.4 101,-0.1 1,-0.3 3,-0.1 0.843 134.0 34.6 -47.0 -55.0 8.3 -3.2 9.6 51 51 A G T 3 S- 0 0 25 99,-1.1 2,-0.3 101,-0.4 -1,-0.3 0.308 122.2 -83.6 -90.0 6.9 7.5 -6.3 7.5 52 52 A G E < -I 49 0B 26 -3,-1.3 -3,-2.3 98,-0.5 2,-0.3 -0.809 58.5 -34.4 130.5-173.8 5.7 -4.5 4.7 53 53 A F E -I 48 0B 147 -5,-0.3 2,-0.3 -2,-0.3 -5,-0.3 -0.745 44.3-173.8 -93.6 140.8 2.4 -2.9 3.4 54 54 A I E -I 47 0B 22 -7,-2.6 -7,-1.6 -2,-0.3 2,-0.4 -0.848 27.5-113.2-126.0 164.8 -1.0 -4.3 4.1 55 55 A K E +I 46 0B 160 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.826 39.7 179.1 -99.0 136.1 -4.4 -3.3 2.8 56 56 A V E -I 45 0B 7 -11,-3.1 -11,-2.6 -2,-0.4 2,-0.5 -0.886 30.7-121.2-134.0 163.6 -6.8 -1.8 5.3 57 57 A R E -IJ 44 77B 42 20,-2.4 20,-2.5 -2,-0.3 2,-0.6 -0.937 30.2-140.6-105.8 126.7 -10.3 -0.3 5.4 58 58 A Q E -IJ 43 76B 36 -15,-3.4 -15,-1.8 -2,-0.5 2,-0.5 -0.842 18.5-174.6 -95.6 118.6 -10.3 3.3 6.6 59 59 A Y E - J 0 75B 6 16,-2.8 16,-2.8 -2,-0.6 3,-0.3 -0.967 15.3-149.3-108.9 129.2 -13.2 4.3 8.9 60 60 A D E + 0 0 92 -2,-0.5 14,-0.2 -19,-0.4 -19,-0.1 -0.619 65.1 8.0-102.7 155.7 -13.3 8.0 9.8 61 61 A Q E S+ 0 0 157 -2,-0.2 13,-0.2 1,-0.2 -1,-0.2 0.840 78.0 166.5 45.6 48.5 -14.5 9.9 12.9 62 62 A I E - J 0 73B 19 11,-3.0 11,-2.8 -3,-0.3 2,-0.3 -0.780 36.1-125.8 -93.5 126.9 -15.1 6.7 14.9 63 63 A P E + J 0 72B 64 0, 0.0 -47,-0.5 0, 0.0 2,-0.4 -0.598 32.9 178.8 -72.4 134.5 -15.6 7.2 18.7 64 64 A V E -EJ 15 71B 1 7,-2.8 7,-1.6 -2,-0.3 2,-0.6 -0.987 19.1-150.5-141.0 127.0 -13.1 5.1 20.7 65 65 A E E -EJ 14 70B 64 -51,-2.2 -51,-1.9 -2,-0.4 2,-0.6 -0.908 12.5-168.3-103.1 120.8 -12.9 5.0 24.5 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-2.4 -2,-0.6 -53,-0.2 -0.945 73.4 -27.4-111.6 107.7 -9.4 4.2 25.8 67 67 A X T 3 S- 0 0 53 -55,-1.9 -1,-0.2 -2,-0.6 -54,-0.1 0.908 128.4 -47.4 54.0 41.7 -9.2 3.5 29.5 68 68 A G T 3 S+ 0 0 55 1,-0.2 2,-0.4 -56,-0.2 -1,-0.3 0.379 116.6 116.6 83.5 -6.7 -12.3 5.6 30.1 69 69 A H E < - J 0 66B 67 -3,-2.4 -3,-3.1 1,-0.0 2,-0.3 -0.817 60.4-131.3 -99.2 134.1 -11.0 8.5 28.0 70 70 A K E + J 0 65B 88 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.598 29.0 167.3 -89.1 143.4 -12.9 9.4 24.8 71 71 A A E - 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