==== 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 27-JAN-98 1A30 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR J.M.LOUIS,F.DYDA,N.T.NASHED,A.R.KIMMEL,D.R.DAVIES . 201 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9541.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 64.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 35.8 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 . 24 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.5 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 3 1 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 2 0 0 3 1 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 88 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 171.9 29.5 39.3 4.7 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.952 360.0-161.8-109.4 122.7 29.3 36.7 1.9 3 3 A I E -A 197 0A 36 194,-3.1 194,-2.5 -2,-0.5 2,-0.1 -0.928 6.1-149.8-109.8 119.5 28.4 33.2 3.0 4 4 A T - 0 0 69 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.442 13.5-132.9 -80.3 162.6 29.2 30.3 0.7 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.106 71.0 113.9-108.7 26.0 26.9 27.2 0.8 6 6 A W S S+ 0 0 187 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.820 93.0 9.2 -62.9 -31.9 29.6 24.4 0.9 7 7 A K S S- 0 0 174 -3,-0.3 -1,-0.0 3,-0.0 0, 0.0 -0.881 112.4 -53.6-139.7 172.6 28.3 23.6 4.4 8 8 A R - 0 0 144 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.214 49.6-125.0 -52.4 124.7 25.3 24.7 6.5 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.438 46.6 168.2 -73.2 74.9 24.9 28.5 6.8 10 10 A L E +D 23 0B 82 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.720 7.2 176.8 -90.5 138.2 24.9 28.4 10.7 11 11 A V E -D 22 0B 12 11,-2.8 11,-2.4 -2,-0.3 2,-0.4 -0.926 33.0-105.7-136.7 161.3 25.3 31.7 12.6 12 12 A T E -D 21 0B 70 -2,-0.3 55,-1.4 9,-0.2 2,-0.3 -0.740 41.1-177.7 -89.3 136.0 25.2 32.8 16.2 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.4 -2,-0.4 2,-0.4 -0.841 21.3-140.2-128.6 166.1 22.1 34.7 17.3 14 14 A K E +DE 19 65B 91 51,-1.8 51,-2.0 -2,-0.3 2,-0.4 -0.987 29.0 160.6-132.9 118.0 20.8 36.4 20.4 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-1.7 -2,-0.4 49,-0.1 -0.996 69.2 -3.0-140.5 132.9 17.2 36.0 21.5 16 16 A G T 3 S- 0 0 49 47,-0.6 3,-0.1 -2,-0.4 21,-0.1 0.776 128.4 -59.9 58.3 28.3 15.7 36.5 24.9 17 17 A G T 3 S+ 0 0 60 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.726 114.2 116.2 73.2 20.8 19.2 37.2 26.3 18 18 A Q E < -D 15 0B 79 -3,-1.7 -3,-2.3 2,-0.0 2,-0.4 -0.971 62.2-134.5-123.9 135.2 20.4 33.7 25.2 19 19 A L E +D 14 0B 123 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.769 37.8 163.4 -87.8 133.7 23.1 33.1 22.6 20 20 A K E -D 13 0B 42 -7,-2.4 -7,-2.9 -2,-0.4 2,-0.4 -0.914 37.3-113.9-144.0 170.3 22.2 30.3 20.1 21 21 A E E +D 12 0B 95 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.899 37.0 175.2-108.3 140.9 23.1 28.8 16.8 22 22 A A E -D 11 0B 0 -11,-2.4 -11,-2.8 -2,-0.4 2,-0.4 -0.976 29.0-116.9-145.8 156.8 20.7 29.0 13.9 23 23 A L E -Df 10 84B 12 60,-2.6 62,-3.1 -2,-0.3 2,-1.1 -0.805 23.2-128.3 -97.6 129.3 20.5 28.2 10.2 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.7 -2,-0.4 62,-0.1 -0.671 37.9-173.7 -77.2 105.1 20.0 30.9 7.6 25 25 A D > + 0 0 5 60,-2.1 3,-1.8 -2,-1.1 62,-0.3 -0.794 27.2 176.2-112.4 95.7 17.1 29.3 5.8 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.655 83.9 64.9 -68.8 -14.3 15.7 31.0 2.6 27 27 A G T 3 S+ 0 0 1 81,-0.1 176,-2.2 96,-0.1 2,-0.5 0.484 88.1 87.4 -86.3 -1.3 13.3 28.1 2.3 28 28 A A B < -K 202 0C 0 -3,-1.8 59,-3.1 174,-0.3 174,-0.2 -0.859 56.0-165.5-104.9 128.1 11.5 29.1 5.5 29 29 A D S S+ 0 0 26 172,-2.0 59,-0.9 -2,-0.5 2,-0.2 0.882 80.4 34.9 -70.8 -40.0 8.6 31.7 5.6 30 30 A D S S- 0 0 35 171,-0.2 2,-0.5 57,-0.1 57,-0.2 -0.541 82.3-113.1-110.4 176.5 9.0 32.0 9.4 31 31 A T - 0 0 0 43,-0.4 45,-2.7 54,-0.2 2,-0.5 -0.952 33.9-168.9-111.6 122.5 11.7 31.9 12.1 32 32 A V E -gH 76 84B 0 52,-1.5 52,-2.7 -2,-0.5 2,-0.3 -0.980 2.9-168.9-122.1 120.4 11.4 28.9 14.3 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.3 -2,-0.5 47,-0.2 -0.843 30.4-103.0-108.0 144.2 13.4 28.5 17.6 34 34 A E E -g 78 0B 84 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.295 67.9 -56.2 -61.7 151.4 13.7 25.3 19.6 35 35 A E S S+ 0 0 114 43,-0.7 2,-0.3 45,-0.1 -1,-0.2 0.076 84.1 130.5 -34.5 117.0 11.6 25.1 22.8 36 36 A M - 0 0 19 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.945 56.0 -91.5-160.3 174.1 12.4 28.1 25.1 37 37 A S + 0 0 86 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.817 36.3 175.3-104.5 137.0 10.6 30.8 27.0 38 38 A L - 0 0 16 -2,-0.4 2,-0.1 2,-0.1 39,-0.0 -0.962 29.3-116.2-134.3 147.0 9.8 34.3 25.6 39 39 A P + 0 0 100 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.470 70.0 44.8 -81.5 159.1 7.8 37.1 27.3 40 40 A G S S- 0 0 65 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.456 94.3 -44.0 103.4 179.5 4.5 38.4 26.0 41 41 A R - 0 0 92 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.485 54.6-170.7 -84.2 157.6 1.3 36.8 24.7 42 42 A W - 0 0 128 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.982 10.9-152.3-146.7 155.5 1.4 34.0 22.2 43 43 A K E -I 58 0B 118 15,-1.4 15,-2.6 -2,-0.3 13,-0.1 -0.970 29.7-102.2-132.1 144.2 -1.1 32.1 20.0 44 44 A P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.342 42.3 174.5 -63.1 148.2 -1.0 28.5 18.7 45 45 A K E -I 56 0B 74 11,-1.8 11,-2.8 2,-0.0 2,-0.5 -0.971 25.4-137.8-151.3 155.8 0.0 27.9 15.1 46 46 A M E -I 55 0B 120 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.988 22.3-175.6-120.8 124.7 0.7 24.9 12.9 47 47 A I E -I 54 0B 6 7,-2.4 7,-2.1 -2,-0.5 2,-0.3 -0.952 5.2-165.6-122.1 143.4 3.7 25.1 10.5 48 48 A G E +I 53 0B 7 -2,-0.4 154,-2.6 5,-0.2 5,-0.2 -0.873 23.7 127.7-130.0 165.5 4.6 22.5 7.9 49 49 A G E > +I 52 0B 4 3,-2.2 3,-2.1 -2,-0.3 154,-0.2 -0.804 68.2 2.5-174.5-146.4 7.4 21.3 5.7 50 50 A I T 3 S+ 0 0 10 152,-0.3 101,-1.8 1,-0.3 102,-0.9 -0.374 132.3 15.6 -61.4 126.5 9.2 18.1 5.0 51 51 A G T 3 S- 0 0 30 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.419 121.8 -81.1 91.4 -4.4 7.7 15.3 7.1 52 52 A G E < -I 49 0B 28 -3,-2.1 -3,-2.2 100,-0.1 99,-0.3 -0.817 66.5 -33.9 117.4-153.2 4.5 17.2 8.0 53 53 A F E -I 48 0B 135 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.713 36.5-163.6-114.6 163.1 3.4 19.8 10.5 54 54 A I E -I 47 0B 20 -7,-2.1 -7,-2.4 -2,-0.2 2,-0.4 -0.972 25.3-118.4-141.7 148.6 4.3 20.8 14.1 55 55 A K E +I 46 0B 141 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.780 38.9 177.1 -91.5 134.5 2.4 23.0 16.6 56 56 A V E -I 45 0B 4 -11,-2.8 -11,-1.8 -2,-0.4 2,-0.6 -0.851 32.9-113.7-134.4 165.7 4.3 26.1 17.7 57 57 A R E -IJ 44 77B 60 20,-2.8 20,-2.6 -2,-0.3 2,-0.6 -0.915 30.4-144.7-102.9 121.5 3.8 29.2 19.9 58 58 A Q E -IJ 43 76B 29 -15,-2.6 -15,-1.4 -2,-0.6 2,-0.4 -0.825 17.7-176.7 -92.3 117.3 3.7 32.4 17.9 59 59 A Y E - J 0 75B 10 16,-2.6 16,-2.8 -2,-0.6 3,-0.3 -0.921 13.4-148.6-111.0 134.9 5.3 35.4 19.6 60 60 A D E + 0 0 72 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.675 67.6 17.1-104.1 161.6 5.2 38.7 17.8 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.897 76.9 161.9 47.2 56.1 7.6 41.7 17.9 62 62 A I E - J 0 73B 18 11,-3.1 11,-1.9 -3,-0.3 2,-0.4 -0.867 34.3-132.1-104.9 134.0 10.5 39.7 19.3 63 63 A I E + J 0 72B 98 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.723 28.3 176.0 -88.4 138.6 14.0 41.2 18.9 64 64 A I E -EJ 15 71B 2 7,-2.3 7,-2.0 -2,-0.4 2,-0.5 -0.988 22.9-142.9-140.3 143.0 16.8 39.0 17.7 65 65 A E E -EJ 14 70B 85 -51,-2.0 -51,-1.8 -2,-0.3 2,-0.5 -0.962 17.9-176.3-109.1 125.9 20.4 39.8 16.9 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-1.0 -2,-0.5 -53,-0.2 -0.955 72.6 -25.5-125.7 105.6 21.8 37.9 13.8 67 67 A C T 3 S- 0 0 56 -55,-1.4 3,-0.1 -2,-0.5 -54,-0.1 0.856 125.8 -48.4 59.8 40.1 25.5 38.5 13.1 68 68 A G T 3 S+ 0 0 57 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.605 115.8 117.1 78.6 8.6 25.6 41.9 14.8 69 69 A H E < - J 0 66B 66 -3,-1.0 -3,-2.8 2,-0.0 2,-0.2 -0.962 57.0-146.9-113.3 114.0 22.5 43.0 12.9 70 70 A K E + J 0 65B 131 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.595 26.2 165.5 -80.2 141.3 19.5 43.7 15.1 71 71 A A E - 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