==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-NOV-07 3BHE . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 . AUTHOR J.BOETTCHER,A.BLUM,A.HEINE,W.E.DIEDERICH,G.KLEBE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9881.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 7.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.9 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 . 28 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 2 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 3 2 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 76 0, 0.0 198,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 175.6 28.1 7.3 -3.6 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.991 360.0-165.7-114.6 126.3 24.4 6.6 -3.5 3 3 A I E -A 197 0A 30 194,-3.0 194,-2.7 -2,-0.5 2,-0.1 -0.961 4.2-156.6-120.8 120.2 23.4 3.5 -1.7 4 4 A T - 0 0 64 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.360 16.1-132.5 -84.1 172.5 20.0 1.8 -1.9 5 5 A L S S+ 0 0 1 190,-0.3 186,-0.2 1,-0.1 185,-0.1 0.113 71.1 109.5-124.6 24.8 18.6 -0.4 0.8 6 6 A W S S+ 0 0 187 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.805 94.5 28.0 -72.5 -24.8 17.3 -3.5 -0.9 7 7 A Q S S- 0 0 149 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.818 111.8 -74.8-121.3 167.8 20.2 -5.3 0.6 8 8 A R - 0 0 100 -2,-0.3 2,-2.5 1,-0.1 119,-0.1 -0.430 46.3-121.3 -61.1 131.2 22.3 -4.5 3.8 9 9 A P + 0 0 4 0, 0.0 15,-2.3 0, 0.0 2,-0.4 -0.448 50.0 163.8 -78.1 71.4 24.5 -1.5 3.2 10 10 A L E +D 23 0B 54 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.762 10.9 179.1 -87.0 133.7 27.7 -3.4 3.9 11 11 A V E -D 22 0B 15 11,-3.0 11,-2.7 -2,-0.4 2,-0.4 -0.891 33.4-100.5-132.7 158.5 30.8 -1.6 2.7 12 12 A T E -D 21 0B 88 -2,-0.3 55,-1.4 9,-0.2 2,-0.4 -0.656 40.2-171.3 -81.1 134.8 34.6 -2.3 2.8 13 13 A I E -DE 20 66B 0 7,-3.3 7,-2.9 -2,-0.4 2,-0.6 -0.946 16.6-145.8-122.6 145.4 36.4 -0.4 5.5 14 14 A K E +DE 19 65B 98 51,-2.2 51,-2.2 -2,-0.4 2,-0.4 -0.958 29.9 161.8-110.1 124.0 40.1 -0.1 6.1 15 15 A I E > -DE 18 64B 1 3,-2.9 3,-2.2 -2,-0.6 49,-0.1 -0.974 64.3 -7.5-141.8 128.1 41.0 0.2 9.8 16 16 A G T 3 S- 0 0 48 47,-0.6 3,-0.1 -2,-0.4 -1,-0.1 0.885 129.6 -53.6 59.0 36.8 44.4 -0.4 11.5 17 17 A G T 3 S+ 0 0 59 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.475 117.9 113.8 77.2 1.6 45.8 -1.6 8.2 18 18 A Q E < -D 15 0B 108 -3,-2.2 -3,-2.9 0, 0.0 2,-0.5 -0.839 62.1-135.2-112.1 141.8 43.0 -4.2 7.9 19 19 A L E +D 14 0B 130 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.802 35.0 166.7 -91.5 130.0 40.2 -4.6 5.4 20 20 A K E -D 13 0B 47 -7,-2.9 -7,-3.3 -2,-0.5 2,-0.5 -0.894 36.0-120.7-133.1 164.6 36.8 -5.3 6.9 21 21 A E E +D 12 0B 117 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.914 37.4 176.5-103.4 132.6 33.2 -5.4 6.0 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-3.0 -2,-0.5 2,-0.4 -0.978 28.0-120.3-139.7 156.1 30.9 -3.1 8.0 23 23 A L E -Df 10 84B 3 60,-3.4 62,-3.3 -2,-0.3 2,-0.9 -0.799 20.6-131.9 -97.4 129.0 27.3 -2.1 8.1 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.6 -2,-0.4 62,-0.2 -0.760 32.9-173.8 -83.7 106.7 26.3 1.6 7.6 25 25 A D > + 0 0 19 60,-2.4 3,-1.6 -2,-0.9 62,-0.3 -0.845 24.5 178.8-114.9 93.2 23.9 2.0 10.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.686 86.6 62.8 -66.6 -14.6 22.0 5.3 10.8 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.600 88.2 86.3 -84.2 -14.0 20.3 3.8 13.8 28 28 A A < - 0 0 12 -3,-1.6 59,-2.9 57,-0.2 60,-0.2 -0.760 58.7-162.5 -90.3 124.4 23.6 3.5 15.7 29 29 A D S S+ 0 0 48 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.916 78.6 33.0 -67.0 -37.9 24.9 6.4 17.7 30 30 A D S S- 0 0 63 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.804 82.1-109.8-123.2 158.0 28.3 4.9 17.8 31 31 A T - 0 0 0 43,-0.5 45,-2.3 -2,-0.3 2,-0.4 -0.740 35.7-176.5 -87.0 127.0 30.7 2.7 15.7 32 32 A V E -gH 76 84B 5 52,-1.7 52,-2.6 -2,-0.4 2,-0.3 -0.985 1.0-172.5-133.2 121.2 31.2 -0.7 17.2 33 33 A L E -g 77 0B 0 43,-3.3 45,-2.1 -2,-0.4 3,-0.2 -0.846 28.9 -99.2-116.0 152.8 33.6 -3.3 15.8 34 34 A E - 0 0 86 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.155 67.8 -59.4 -58.7 158.0 34.3 -7.0 16.5 35 35 A E S S+ 0 0 117 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.109 78.4 137.3 -47.2 127.0 37.2 -7.9 18.6 36 36 A M - 0 0 18 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.954 52.4-105.8-163.6 160.0 40.5 -6.7 17.1 37 37 A S - 0 0 110 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.837 35.8-177.9 -99.8 142.1 43.6 -5.0 18.4 38 38 A L - 0 0 18 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.944 29.8-100.9-133.4 154.7 44.1 -1.3 17.7 39 39 A P S S+ 0 0 97 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.443 75.5 18.8 -79.2 151.4 47.0 1.0 18.6 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.317 95.3 -21.9 98.2-174.9 47.0 3.3 21.5 41 41 A R + 0 0 210 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.402 53.4 180.0 -73.8 149.8 45.1 4.0 24.7 42 42 A W - 0 0 115 17,-0.2 17,-0.2 -2,-0.1 -2,-0.0 -0.965 12.0-153.1-145.5 152.9 41.6 2.6 25.3 43 43 A K E -I 58 0B 45 15,-1.6 15,-3.0 -2,-0.3 2,-0.1 -0.964 28.8-104.2-126.1 149.2 39.2 2.8 28.2 44 44 A P E -I 57 0B 107 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.443 44.5-179.0 -66.5 146.1 36.5 0.4 29.3 45 45 A K E -I 56 0B 73 11,-2.1 11,-3.3 -2,-0.1 2,-0.4 -0.982 23.5-136.7-148.6 140.9 33.1 1.7 28.4 46 46 A M E -I 55 0B 113 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.889 22.4-165.6 -99.9 132.7 29.5 0.5 28.9 47 47 A I E -I 54 0B 14 7,-3.0 7,-2.3 -2,-0.4 2,-0.4 -0.952 23.6-112.2-125.7 144.6 27.1 0.7 26.0 48 48 A G E +I 53 0B 54 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.539 50.2 150.8 -77.3 120.3 23.3 0.4 26.0 49 49 A G E > -I 52 0B 29 3,-2.4 3,-1.3 -2,-0.4 2,-0.5 -0.507 51.1 -38.4-133.5-158.2 22.1 -2.6 24.2 50 50 A I T 3 S- 0 0 49 100,-3.3 103,-0.1 1,-0.3 99,-0.1 -0.573 124.1 -11.0 -79.6 118.4 19.2 -5.1 24.1 51 51 A G T 3 S- 0 0 85 -2,-0.5 -1,-0.3 101,-0.1 2,-0.3 0.663 134.2 -11.6 68.8 17.3 18.1 -5.9 27.6 52 52 A G E < S-I 49 0B 32 -3,-1.3 -3,-2.4 100,-0.1 2,-0.2 -0.896 85.2 -55.4 152.2 176.0 21.1 -4.2 29.2 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.598 41.1-152.3 -90.9 152.7 24.5 -2.6 28.9 54 54 A I E -I 47 0B 36 -7,-2.3 -7,-3.0 -2,-0.2 2,-0.4 -0.954 17.5-117.0-126.6 141.4 27.6 -4.3 27.4 55 55 A K E +I 46 0B 66 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.653 40.8 166.3 -78.4 125.1 31.3 -3.8 28.1 56 56 A V E -I 45 0B 6 -11,-3.3 -11,-2.1 -2,-0.4 2,-0.5 -0.870 36.8-115.3-128.8 170.0 33.3 -2.5 25.2 57 57 A R E -IJ 44 77B 45 20,-2.8 20,-2.3 -2,-0.3 2,-0.6 -0.943 28.4-145.9-104.8 128.4 36.8 -1.1 24.7 58 58 A Q E -IJ 43 76B 43 -15,-3.0 -15,-1.6 -2,-0.5 2,-0.5 -0.835 15.9-176.6 -98.8 118.5 36.8 2.6 23.6 59 59 A Y E - J 0 75B 8 16,-2.9 16,-3.0 -2,-0.6 3,-0.3 -0.975 14.9-151.3-112.6 122.5 39.6 3.8 21.3 60 60 A D E + 0 0 88 -2,-0.5 14,-0.2 -19,-0.5 13,-0.1 -0.551 65.6 13.8 -93.8 158.8 39.6 7.5 20.5 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.904 78.4 164.2 50.0 54.0 40.9 9.3 17.4 62 62 A I E - J 0 73B 17 11,-3.4 11,-2.0 -3,-0.3 2,-0.4 -0.850 35.7-126.6-101.4 134.1 41.2 6.2 15.2 63 63 A L E + J 0 72B 85 -2,-0.5 -47,-0.6 9,-0.2 2,-0.3 -0.580 33.6 170.2 -80.0 135.0 41.6 6.6 11.5 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.7 -2,-0.4 2,-0.6 -0.990 22.8-148.2-143.4 138.3 39.1 4.6 9.4 65 65 A E E -EJ 14 70B 78 -51,-2.2 -51,-2.2 -2,-0.3 2,-0.6 -0.933 15.1-172.0-111.9 115.7 38.6 4.8 5.6 66 66 A I E > S-EJ 13 69B 0 3,-3.3 3,-2.4 -2,-0.6 -53,-0.2 -0.920 73.1 -22.0-114.8 118.9 35.0 4.1 4.5 67 67 A C T 3 S- 0 0 57 -55,-1.4 -1,-0.2 -2,-0.6 -54,-0.1 0.806 130.2 -50.9 54.9 26.1 34.3 3.8 0.8 68 68 A G T 3 S+ 0 0 74 1,-0.3 2,-0.4 -56,-0.2 -1,-0.3 0.590 114.6 122.9 82.7 12.9 37.4 5.8 0.3 69 69 A H E < - J 0 66B 71 -3,-2.4 -3,-3.3 2,-0.0 2,-0.4 -0.919 58.0-131.3-108.0 134.2 36.4 8.5 2.8 70 70 A K E + J 0 65B 63 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.650 27.4 174.2 -90.1 131.4 38.6 9.3 5.8 71 71 A A E - 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