==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-APR-13 4K4P . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR T.TIEFENBRUNN,C.D.STOUT . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10006.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.4 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 3.5 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 1 0 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 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 . 2 2 3 0 1 2 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 79 0, 0.0 198,-1.7 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 153.4 -23.9 8.1 -41.2 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.867 360.0-168.2 -94.3 115.4 -21.7 10.2 -38.8 3 3 A I E -A 197 0A 29 194,-3.2 194,-3.0 -2,-0.7 2,-0.2 -0.899 3.0-158.5-108.0 131.3 -22.4 9.4 -35.1 4 4 A T - 0 0 84 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.506 16.8-127.8-103.5 176.7 -21.0 11.6 -32.3 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 -2,-0.2 185,-0.1 0.150 74.4 105.8-128.9 17.7 -20.6 10.5 -28.7 6 6 A A S S+ 0 0 80 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.856 97.4 30.4 -58.1 -35.0 -22.2 13.0 -26.4 7 7 A K S S- 0 0 164 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.797 110.4 -76.0-121.7 163.3 -24.8 10.2 -26.1 8 8 A R - 0 0 140 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.298 48.6-118.3 -55.9 135.0 -24.7 6.5 -26.3 9 9 A P + 0 0 2 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.502 50.4 167.0 -83.5 76.3 -24.4 5.5 -29.9 10 10 A L E +D 23 0B 77 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.764 6.0 172.2 -89.0 132.8 -27.7 3.5 -30.1 11 11 A V E -D 22 0B 14 11,-2.5 11,-2.6 -2,-0.4 2,-0.4 -0.841 34.7-101.8-127.3 175.0 -29.0 2.5 -33.5 12 12 A T E -D 21 0B 74 -2,-0.3 55,-1.2 9,-0.2 2,-0.4 -0.747 38.6-171.3 -97.6 139.0 -31.9 0.4 -34.7 13 13 A I E -DE 20 66B 2 7,-3.6 7,-2.3 -2,-0.4 2,-0.5 -0.957 19.5-139.6-130.3 153.5 -31.1 -3.1 -35.9 14 14 A K E +DE 19 65B 96 51,-3.3 51,-2.3 -2,-0.4 2,-0.3 -0.955 36.7 151.2-111.0 120.5 -33.0 -5.8 -37.7 15 15 A I E > -DE 18 64B 2 3,-3.0 3,-1.3 -2,-0.5 49,-0.1 -0.972 59.3 -2.7-146.1 137.6 -32.3 -9.4 -36.5 16 16 A G T 3 S- 0 0 43 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.752 127.9 -53.0 69.6 29.5 -34.2 -12.7 -36.3 17 17 A G T 3 S+ 0 0 69 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.658 120.4 107.3 67.5 23.5 -37.5 -11.2 -37.6 18 18 A Q E < -D 15 0B 78 -3,-1.3 -3,-3.0 2,-0.0 2,-0.4 -0.978 65.3-134.6-136.8 148.7 -37.3 -8.5 -34.9 19 19 A L E +D 14 0B 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.814 36.2 168.1 -96.4 134.1 -36.5 -4.8 -34.6 20 20 A K E -D 13 0B 38 -7,-2.3 -7,-3.6 -2,-0.4 2,-0.4 -0.937 33.3-124.5-143.2 162.4 -34.1 -3.9 -31.7 21 21 A E E +D 12 0B 98 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.893 38.3 166.1-104.5 139.0 -32.1 -1.1 -30.4 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.5 -2,-0.4 2,-0.5 -0.984 33.7-106.5-155.3 168.8 -28.3 -1.6 -29.7 23 23 A L E -Df 10 84B 6 60,-3.1 62,-2.8 -2,-0.3 2,-0.9 -0.792 22.3-133.3-105.6 126.0 -25.0 0.0 -29.0 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.7 -2,-0.5 62,-0.1 -0.717 34.0-169.4 -79.5 112.1 -22.3 0.4 -31.6 25 25 A D > - 0 0 16 60,-2.4 3,-2.0 -2,-0.9 62,-0.3 -0.832 26.9-177.4-120.6 99.0 -19.3 -0.8 -29.5 26 26 A T T 3 S+ 0 0 0 -2,-0.7 98,-0.1 1,-0.3 -1,-0.1 0.657 89.3 56.6 -67.0 -13.9 -15.7 -0.4 -30.6 27 27 A G T 3 S+ 0 0 24 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.170 87.4 89.7-102.4 14.6 -14.5 -2.1 -27.5 28 28 A A < - 0 0 16 -3,-2.0 59,-2.9 57,-0.2 60,-0.2 -0.975 54.7-167.5-106.4 120.6 -16.6 -5.3 -28.1 29 29 A D S S+ 0 0 55 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.866 78.2 35.7 -65.1 -38.9 -14.8 -8.0 -30.2 30 30 A D S S- 0 0 44 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.697 87.0-110.6-114.1 159.4 -18.1 -9.9 -30.6 31 31 A T - 0 0 0 43,-0.3 45,-2.7 -2,-0.2 2,-0.4 -0.842 36.5-172.6 -89.4 131.6 -21.7 -8.9 -31.0 32 32 A V E -gH 76 84B 8 52,-1.7 52,-3.1 -2,-0.5 2,-0.3 -0.987 2.5-170.5-132.8 127.8 -23.8 -9.8 -27.9 33 33 A L E -g 77 0B 0 43,-2.3 45,-2.1 -2,-0.4 47,-0.4 -0.774 28.5-103.3-116.8 154.1 -27.6 -9.6 -27.6 34 34 A E - 0 0 78 -2,-0.3 -1,-0.1 43,-0.2 2,-0.0 -0.256 69.6 -57.7 -65.7 164.5 -30.1 -9.9 -24.7 35 35 A E S S+ 0 0 115 43,-0.2 2,-0.3 45,-0.2 -1,-0.2 -0.184 79.0 138.8 -55.7 115.5 -32.0 -13.2 -24.5 36 36 A M - 0 0 15 -3,-0.2 2,-0.5 -2,-0.0 -20,-0.0 -0.869 55.1 -94.9-143.4 177.7 -34.0 -13.9 -27.7 37 37 A N - 0 0 141 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.844 44.5-179.8 -95.9 132.1 -34.7 -16.9 -29.9 38 38 A L - 0 0 19 -2,-0.5 2,-0.3 2,-0.2 4,-0.1 -0.938 31.7 -96.8-128.3 161.2 -32.5 -17.3 -32.8 39 39 A P S S+ 0 0 87 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.575 80.4 39.0 -70.0 129.7 -32.2 -19.8 -35.7 40 40 A G S S- 0 0 63 -2,-0.3 2,-0.8 19,-0.1 -2,-0.2 -0.311 89.3 -77.8 123.0 162.7 -29.7 -22.8 -35.3 41 41 A R - 0 0 244 -2,-0.1 17,-0.0 1,-0.0 -1,-0.0 -0.862 61.5-137.4 -92.1 102.0 -28.3 -25.2 -32.7 42 42 A W - 0 0 126 -2,-0.8 17,-0.2 -4,-0.1 -2,-0.1 -0.098 7.0-136.0 -63.7 156.0 -25.9 -23.0 -30.7 43 43 A K E -I 58 0B 88 15,-2.1 15,-2.4 1,-0.1 -1,-0.1 -0.876 30.1-109.0-103.2 141.8 -22.3 -23.6 -29.4 44 44 A P E -I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.248 40.4-178.6 -64.0 158.5 -21.3 -22.6 -26.0 45 45 A K E -I 56 0B 74 11,-1.4 11,-3.2 2,-0.0 2,-0.4 -0.913 21.9-138.7-162.7 139.3 -18.9 -19.6 -25.6 46 46 A M E +I 55 0B 107 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.799 23.1 175.3 -97.8 135.4 -17.1 -17.7 -22.9 47 47 A I E -I 54 0B 18 7,-2.4 7,-2.6 -2,-0.4 2,-0.3 -0.992 8.3-162.8-136.7 148.9 -16.8 -13.9 -23.0 48 48 A G E +I 53 0B 39 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.870 19.5 142.6-128.0 159.4 -15.3 -11.5 -20.5 49 49 A G E > -I 52 0B 27 3,-1.7 3,-1.6 -2,-0.3 2,-0.5 -0.705 64.9 -11.5-156.2-147.4 -15.3 -7.9 -19.7 50 50 A I T 3 S+ 0 0 24 1,-0.2 102,-0.6 -2,-0.2 101,-0.6 -0.577 134.1 22.0 -60.1 117.8 -15.3 -5.6 -16.6 51 51 A G T 3 S- 0 0 35 -2,-0.5 -1,-0.2 128,-0.3 2,-0.2 0.395 120.2 -84.4 103.6 -2.0 -16.1 -8.0 -13.8 52 52 A G E < -I 49 0B 30 -3,-1.6 -3,-1.7 100,-0.1 99,-0.4 -0.628 67.7 -22.1 105.9-157.9 -15.0 -11.4 -15.3 53 53 A F E -I 48 0B 150 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.490 38.6-172.0-101.6 151.3 -16.5 -14.0 -17.6 54 54 A I E -I 47 0B 29 -7,-2.6 -7,-2.4 -2,-0.2 2,-0.5 -0.980 24.7-123.1-134.1 153.1 -20.0 -15.2 -18.6 55 55 A K E +I 46 0B 145 -2,-0.3 2,-0.2 -9,-0.2 -9,-0.2 -0.825 38.8 166.9 -99.1 130.2 -21.2 -18.1 -20.6 56 56 A V E -I 45 0B 5 -11,-3.2 -11,-1.4 -2,-0.5 2,-0.4 -0.777 34.7 -99.4-133.9 176.3 -23.3 -17.4 -23.7 57 57 A R E -IJ 44 77B 44 20,-2.4 20,-1.9 -2,-0.2 2,-0.5 -0.873 27.0-149.8-110.6 141.7 -24.6 -19.0 -26.8 58 58 A Q E -IJ 43 76B 34 -15,-2.4 -15,-2.1 -2,-0.4 2,-0.4 -0.911 13.1-177.6-116.7 130.1 -23.0 -18.6 -30.1 59 59 A Y E - J 0 75B 13 16,-2.1 16,-2.1 -2,-0.5 3,-0.3 -0.994 13.7-153.9-128.9 127.5 -25.1 -18.7 -33.3 60 60 A D E + 0 0 51 -2,-0.4 14,-0.2 14,-0.2 -2,-0.0 -0.648 66.6 27.3-103.3 166.0 -23.3 -18.4 -36.6 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.857 77.7 165.3 55.1 44.5 -24.4 -17.2 -40.0 62 62 A I E - J 0 73B 7 11,-3.0 11,-1.7 -3,-0.3 2,-0.4 -0.749 35.0-129.1 -93.2 135.0 -27.0 -14.9 -38.5 63 63 A L E + J 0 72B 122 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.687 33.9 172.0 -86.5 132.3 -28.5 -12.2 -40.8 64 64 A I E -EJ 15 71B 4 7,-2.9 7,-2.3 -2,-0.4 2,-0.4 -0.995 18.7-159.0-139.3 143.9 -28.4 -8.7 -39.3 65 65 A E E -EJ 14 70B 70 -51,-2.3 -51,-3.3 -2,-0.3 2,-0.4 -0.998 7.8-176.6-126.3 138.5 -29.2 -5.3 -40.7 66 66 A I E > S-EJ 13 69B 0 3,-2.4 3,-2.5 -2,-0.4 -53,-0.2 -0.991 75.6 -22.7-135.8 117.3 -27.9 -2.0 -39.2 67 67 A C T 3 S- 0 0 68 -55,-1.2 -1,-0.1 -2,-0.4 3,-0.1 0.890 127.5 -52.1 43.6 46.0 -29.0 1.3 -40.6 68 68 A G T 3 S+ 0 0 45 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.446 114.1 117.5 74.3 -2.4 -29.9 -0.5 -43.9 69 69 A H E < - 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