==== 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 31-OCT-07 3B80 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 BH . AUTHOR A.A.CHUMANEVICH,A.Y.KOVALEVSKY,I.T.WEBER . 202 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9740.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 36.6 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 . 23 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.4 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 0 4 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 85 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.7 -0.5 38.5 18.0 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.966 360.0-160.7-104.9 120.0 -0.4 36.3 21.2 3 3 A I E -A 197 0A 33 194,-3.5 194,-2.3 -2,-0.5 2,-0.1 -0.879 3.5-150.9-111.0 119.9 0.6 32.8 20.2 4 4 A T - 0 0 69 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.362 14.1-133.0 -80.2 168.1 -0.1 29.8 22.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.144 73.9 108.6-117.0 20.7 2.1 26.8 22.3 6 6 A W S S+ 0 0 187 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.845 93.5 25.3 -58.6 -34.3 -0.3 24.0 22.2 7 7 A K S S- 0 0 166 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.777 111.0 -72.9-120.5 166.1 0.7 23.5 18.6 8 8 A R - 0 0 97 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.459 50.8-118.8 -56.2 130.3 4.0 24.4 16.7 9 9 A P + 0 0 5 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.491 48.5 171.0 -78.5 78.1 4.1 28.2 16.3 10 10 A L E +D 23 0B 68 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.731 5.6 175.2 -89.6 135.1 4.1 28.3 12.5 11 11 A V E -D 22 0B 21 11,-3.0 11,-3.1 -2,-0.4 2,-0.4 -0.899 33.9-102.3-134.5 163.0 3.6 31.5 10.6 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.772 39.7-175.3 -84.9 131.5 3.7 32.7 7.0 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.3 -2,-0.4 2,-0.4 -0.837 19.8-142.0-121.3 159.5 6.9 34.4 5.9 14 14 A K E +DE 19 65B 88 51,-2.3 51,-2.8 -2,-0.3 2,-0.3 -0.996 32.0 157.0-122.8 124.0 7.9 36.1 2.7 15 15 A I E > +DE 18 64B 1 3,-2.1 3,-2.2 -2,-0.4 49,-0.1 -0.988 66.6 0.8-149.0 131.0 11.5 35.7 1.6 16 16 A G T 3 S- 0 0 48 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.834 129.4 -61.2 56.8 28.9 13.1 35.9 -1.9 17 17 A G T 3 S+ 0 0 63 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.576 115.8 114.3 78.6 7.4 9.7 36.8 -3.2 18 18 A Q E < -D 15 0B 86 -3,-2.2 -3,-2.1 2,-0.0 2,-0.4 -0.889 63.6-132.5-114.1 137.3 8.3 33.5 -2.1 19 19 A L E +D 14 0B 133 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.807 37.0 164.9 -86.0 132.6 5.7 32.7 0.7 20 20 A K E -D 13 0B 37 -7,-2.3 -7,-3.2 -2,-0.4 2,-0.4 -0.887 36.9-113.4-138.2 162.8 6.7 30.0 3.0 21 21 A E E +D 12 0B 123 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.850 38.3 179.2 -97.6 139.3 5.7 28.6 6.4 22 22 A A E -D 11 0B 0 -11,-3.1 -11,-3.0 -2,-0.4 2,-0.5 -0.982 26.6-120.6-143.9 155.8 8.2 28.9 9.2 23 23 A L E -Df 10 84B 8 60,-2.8 62,-3.2 -2,-0.3 2,-0.8 -0.811 21.1-132.4 -94.8 126.6 8.5 28.0 12.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.7 -2,-0.5 62,-0.2 -0.712 34.0-173.2 -77.8 111.5 9.1 30.8 15.5 25 25 A D > + 0 0 8 60,-2.8 3,-1.6 -2,-0.8 62,-0.3 -0.840 27.4 179.1-124.6 97.4 12.0 29.2 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.687 86.0 62.6 -67.8 -16.9 13.2 30.9 20.6 27 27 A G T 3 S+ 0 0 5 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.526 88.5 86.4 -83.9 -6.4 15.8 28.0 20.9 28 28 A A < - 0 0 0 -3,-1.6 59,-3.1 174,-0.3 174,-0.2 -0.841 56.1-166.4-101.5 125.1 17.5 28.9 17.7 29 29 A D S S+ 0 0 26 172,-2.8 59,-1.1 -2,-0.5 2,-0.2 0.855 78.0 39.9 -67.6 -33.9 20.2 31.5 17.6 30 30 A D S S- 0 0 32 171,-0.3 2,-0.5 57,-0.2 57,-0.2 -0.706 81.9-114.1-120.2 159.5 20.0 31.7 13.8 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.4 -0.878 33.7-172.6 -96.1 128.3 17.4 31.7 11.1 32 32 A V E -gH 76 84B 1 52,-1.7 52,-3.2 -2,-0.5 2,-0.3 -0.994 3.2-175.2-132.6 123.0 17.6 28.6 8.8 33 33 A I E -g 77 0B 0 43,-2.6 45,-2.2 -2,-0.4 3,-0.2 -0.876 31.5 -99.5-119.3 147.2 15.5 28.1 5.6 34 34 A E - 0 0 74 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.155 67.8 -58.2 -57.7 158.6 15.3 25.1 3.3 35 35 A E S S+ 0 0 109 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.167 79.7 132.7 -51.4 127.4 17.3 25.1 0.1 36 36 A M - 0 0 17 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.934 56.0 -97.7-161.1 160.2 16.5 28.1 -2.1 37 37 A S - 0 0 97 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.707 37.1-176.3 -85.2 145.1 18.5 30.7 -4.0 38 38 A L - 0 0 16 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.947 29.4-100.4-132.5 153.1 19.1 34.1 -2.4 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.425 74.3 12.0 -77.3 153.6 20.8 37.1 -3.9 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.254 95.9 -19.0 86.5-159.9 24.4 38.2 -3.2 41 41 A R - 0 0 236 -2,-0.1 19,-0.6 19,-0.1 2,-0.3 -0.447 54.0-176.7 -84.3 155.5 27.3 36.7 -1.6 42 42 A W E -I 59 0B 125 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.964 10.8-156.0-142.5 161.9 27.4 33.8 0.9 43 43 A K E -I 58 0B 113 15,-1.6 15,-3.1 -2,-0.3 2,-0.1 -0.975 30.2 -98.4-135.7 154.0 29.8 31.9 3.0 44 44 A P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.438 40.8 174.1 -74.9 149.0 29.8 28.4 4.4 45 45 A K E -I 56 0B 74 11,-2.1 11,-3.1 -2,-0.1 2,-0.5 -0.974 24.3-138.2-145.9 148.0 28.8 27.8 8.0 46 46 A M E -I 55 0B 111 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.960 22.6-177.4-108.5 132.7 28.3 24.7 10.2 47 47 A I E -I 54 0B 5 7,-2.5 7,-2.6 -2,-0.5 2,-0.3 -0.954 6.5-170.0-127.5 151.7 25.3 24.7 12.5 48 48 A G E +I 53 0B 1 -2,-0.3 154,-1.7 5,-0.2 2,-0.3 -0.840 19.9 141.1-139.9 171.2 24.4 22.0 15.0 49 49 A G E > -I 52 0B 12 3,-1.5 3,-2.6 -2,-0.3 2,-0.1 -0.904 66.8 -15.3-172.0-160.6 21.9 20.6 17.4 50 50 A I T 3 S+ 0 0 9 1,-0.3 101,-1.2 -2,-0.3 102,-0.4 -0.429 130.9 30.0 -57.6 136.4 20.6 17.3 18.4 51 51 A G T 3 S- 0 0 32 128,-0.3 -1,-0.3 100,-0.2 2,-0.3 0.148 121.4 -87.2 93.9 -14.9 21.6 14.9 15.8 52 52 A G E < -I 49 0B 28 -3,-2.6 -3,-1.5 100,-0.1 99,-0.3 -0.792 59.8 -38.2 117.6-168.2 24.9 16.7 14.9 53 53 A F E -I 48 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.721 39.6-166.6-109.8 154.1 26.0 19.4 12.5 54 54 A V E -I 47 0B 25 -7,-2.6 -7,-2.5 -2,-0.3 2,-0.4 -0.973 24.6-115.6-137.7 149.5 25.1 20.4 9.0 55 55 A K E +I 46 0B 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.675 39.3 172.9 -87.4 136.1 26.7 22.7 6.5 56 56 A V E -I 45 0B 6 -11,-3.1 -11,-2.1 -2,-0.4 2,-0.5 -0.870 32.8-109.3-136.0 165.3 24.7 25.7 5.4 57 57 A R E -IJ 44 77B 50 20,-3.1 20,-2.7 -2,-0.3 2,-0.6 -0.921 27.4-144.5-104.5 131.9 25.1 28.8 3.3 58 58 A Q E -IJ 43 76B 26 -15,-3.1 -15,-1.6 -2,-0.5 2,-0.4 -0.876 17.5-178.2 -99.6 116.2 25.2 32.2 5.2 59 59 A Y E -IJ 42 75B 12 16,-2.7 16,-2.7 -2,-0.6 3,-0.3 -0.932 12.5-152.3-108.7 130.3 23.6 35.1 3.5 60 60 A D E + 0 0 69 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.1 -0.661 67.2 20.8-101.4 161.8 23.8 38.5 5.2 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.899 77.6 159.6 54.3 50.6 21.4 41.5 5.0 62 62 A I E - J 0 73B 13 11,-2.8 11,-1.8 -3,-0.3 2,-0.4 -0.868 33.5-137.6 -99.7 134.8 18.4 39.5 3.8 63 63 A I E + J 0 72B 109 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.731 23.7 179.3 -93.1 139.2 14.9 41.0 4.2 64 64 A I E -EJ 15 71B 0 7,-2.6 7,-2.0 -2,-0.4 2,-0.6 -1.000 24.6-140.6-136.1 139.6 12.1 38.8 5.4 65 65 A E E -EJ 14 70B 70 -51,-2.8 -51,-2.3 -2,-0.4 2,-0.6 -0.923 21.7-165.9 -95.9 121.2 8.5 39.5 6.1 66 66 A I E > -EJ 13 69B 0 3,-3.3 3,-2.2 -2,-0.6 -53,-0.2 -0.948 68.8 -35.7-118.4 107.9 7.4 37.6 9.2 67 67 A A T 3 S- 0 0 41 -55,-2.1 -1,-0.2 -2,-0.6 -54,-0.1 0.832 128.4 -41.6 47.1 42.4 3.7 37.4 9.8 68 68 A G T 3 S+ 0 0 66 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.357 119.0 108.5 94.7 -6.2 3.4 40.9 8.4 69 69 A H E < - J 0 66B 70 -3,-2.2 -3,-3.3 2,-0.0 2,-0.2 -0.929 60.4-140.1-108.0 121.7 6.5 42.4 10.2 70 70 A K E + J 0 65B 159 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.533 28.0 165.2 -83.5 145.5 9.6 43.2 8.1 71 71 A A E - J 0 64B 9 -7,-2.0 -7,-2.6 -2,-0.2 2,-0.4 -0.960 22.8-145.4-149.9 160.0 13.0 42.5 9.4 72 72 A I E + J 0 63B 82 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.990 40.2 103.2-133.2 142.9 16.5 42.3 8.0 73 73 A G E - 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