==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-MAY-10 3MXE . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR M.N.L.NALAM,C.A.SCHIFFER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9774.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 124 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 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 . 20 10.1 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 3 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 0 0 PARALLEL BRIDGES PER LADDER . 2 4 1 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 72 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 158.3 27.7 22.3 34.5 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.934 360.0-161.8 -97.9 131.9 23.9 22.6 34.4 3 3 A I E -A 197 0A 31 194,-3.3 194,-2.7 -2,-0.5 2,-0.1 -0.967 3.3-153.6-122.3 122.2 22.9 25.8 32.5 4 4 A T - 0 0 67 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.392 15.7-131.0 -87.4 170.9 19.4 27.3 32.7 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.153 76.5 102.3-121.7 20.1 17.9 29.4 29.9 6 6 A W S S+ 0 0 188 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.771 95.1 36.1 -71.4 -23.8 16.6 32.6 31.5 7 7 A K S S- 0 0 66 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.880 110.5 -82.1-120.1 158.2 19.7 34.2 30.1 8 8 A R - 0 0 136 -2,-0.3 2,-2.6 1,-0.1 119,-0.1 -0.379 44.3-118.9 -55.1 130.6 21.6 33.5 26.9 9 9 A P + 0 0 4 0, 0.0 15,-2.4 0, 0.0 2,-0.4 -0.405 52.6 164.6 -73.1 67.3 23.9 30.4 27.4 10 10 A L E +D 23 0B 58 -2,-2.6 2,-0.3 13,-0.2 13,-0.2 -0.731 9.4 176.7 -90.0 133.3 27.0 32.4 26.7 11 11 A V E -D 22 0B 15 11,-2.8 11,-2.6 -2,-0.4 2,-0.4 -0.944 33.0-105.9-136.1 156.9 30.3 30.8 27.7 12 12 A T E -D 21 0B 84 -2,-0.3 55,-1.7 9,-0.2 2,-0.3 -0.688 37.2-171.5 -82.3 132.2 34.0 31.5 27.5 13 13 A I E -DE 20 66B 0 7,-3.0 7,-2.0 -2,-0.4 2,-0.5 -0.883 15.5-142.1-117.9 154.1 35.8 29.4 24.9 14 14 A R E +DE 19 65B 138 51,-2.2 51,-2.0 -2,-0.3 2,-0.4 -0.981 27.7 162.5-116.9 124.4 39.6 29.1 24.3 15 15 A I E > S-D 18 0B 0 3,-2.5 3,-2.0 -2,-0.5 49,-0.1 -0.978 70.4 -10.2-144.4 124.9 40.8 28.8 20.7 16 16 A G T 3 S- 0 0 62 47,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.838 128.0 -57.3 57.2 34.5 44.3 29.4 19.5 17 17 A G T 3 S+ 0 0 56 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.511 115.5 117.7 74.6 4.9 45.2 30.9 22.9 18 18 A Q E < -D 15 0B 114 -3,-2.0 -3,-2.5 2,-0.0 2,-0.5 -0.827 58.5-138.8-105.7 142.1 42.5 33.5 22.6 19 19 A L E +D 14 0B 129 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.892 29.2 167.6-101.8 132.5 39.4 33.8 24.8 20 20 A K E -D 13 0B 54 -7,-2.0 -7,-3.0 -2,-0.5 2,-0.4 -0.936 35.0-119.7-137.8 154.5 36.1 34.5 23.2 21 21 A E E +D 12 0B 123 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.852 38.5 177.0 -95.3 132.0 32.4 34.5 24.4 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.8 -2,-0.4 2,-0.5 -0.963 27.8-118.4-139.8 155.2 30.2 32.1 22.3 23 23 A L E -Df 10 84B 13 60,-2.7 62,-3.2 -2,-0.3 2,-0.7 -0.808 20.7-130.1-100.2 125.4 26.6 31.0 22.4 24 24 A L E - f 0 85B 0 -15,-2.4 2,-0.6 -2,-0.5 62,-0.1 -0.675 34.3-172.0 -74.3 116.8 25.7 27.4 23.1 25 25 A D > + 0 0 16 60,-2.7 3,-1.8 -2,-0.7 62,-0.3 -0.820 26.6 177.3-129.3 89.2 23.3 26.8 20.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.743 85.1 63.7 -63.2 -23.1 21.4 23.5 20.0 27 27 A G T 3 S+ 0 0 23 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.358 90.4 84.6 -80.2 5.6 19.6 24.9 16.9 28 28 A A < - 0 0 12 -3,-1.8 59,-3.1 57,-0.2 60,-0.2 -0.954 57.7-165.7-114.8 122.6 22.9 24.9 15.0 29 29 A D S S+ 0 0 48 -2,-0.5 59,-1.5 57,-0.2 2,-0.2 0.859 78.5 35.5 -63.0 -41.1 24.4 21.9 13.3 30 30 A D S S- 0 0 63 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.734 85.2-107.3-121.9 163.6 27.8 23.5 13.0 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.5 -0.802 35.5-173.4 -97.0 125.6 30.1 25.8 14.9 32 32 A V E -gH 76 84B 3 52,-1.8 52,-2.9 -2,-0.5 2,-0.3 -0.978 0.9-172.5-129.7 117.8 30.3 29.3 13.4 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.4 -2,-0.5 47,-0.2 -0.851 27.6-106.6-112.9 146.0 32.7 32.0 14.6 34 34 A E - 0 0 89 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.155 67.4 -51.6 -59.7 160.7 33.0 35.7 13.7 35 35 A E S S+ 0 0 119 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 0.002 79.6 138.6 -38.5 126.4 35.9 36.9 11.6 36 36 A M - 0 0 22 -3,-0.2 2,-0.5 2,-0.0 -3,-0.0 -0.966 52.2 -99.3-162.7 166.6 39.2 35.7 12.9 37 37 A N + 0 0 147 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.853 37.8 171.6 -96.0 126.7 42.6 34.3 11.8 38 38 A L - 0 0 21 -2,-0.5 -2,-0.0 2,-0.1 2,-0.0 -0.981 29.4-117.9-126.4 147.8 43.2 30.6 12.0 39 39 A P + 0 0 106 0, 0.0 2,-0.0 0, 0.0 0, 0.0 -0.302 66.1 34.2 -79.2 163.7 46.2 28.8 10.6 40 40 A G S S- 0 0 63 19,-0.1 -2,-0.1 2,-0.0 2,-0.0 -0.098 95.8 -33.3 92.7 176.0 46.2 26.1 7.9 41 41 A K - 0 0 97 19,-0.0 19,-0.4 -2,-0.0 2,-0.3 -0.315 56.4-178.6 -67.8 150.6 44.2 25.3 4.8 42 42 A W - 0 0 121 17,-0.1 17,-0.2 -2,-0.0 -2,-0.0 -0.941 17.0-135.6-140.0 163.5 40.5 26.1 4.8 43 43 A K E -I 58 0B 97 15,-1.6 15,-2.8 -2,-0.3 2,-0.1 -0.976 23.1-111.4-125.1 142.3 37.9 25.6 2.2 44 44 A P E +I 57 0B 93 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.463 43.8 171.3 -66.3 137.6 35.2 28.0 1.0 45 45 A K E -I 56 0B 72 11,-2.4 11,-2.9 -2,-0.1 2,-0.4 -0.957 25.3-140.5-143.1 155.3 31.7 27.0 2.0 46 46 A M E -I 55 0B 121 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.978 19.9-176.1-118.1 140.2 28.2 28.5 1.9 47 47 A I E -I 54 0B 20 7,-2.2 7,-2.6 -2,-0.4 2,-0.4 -0.970 15.5-139.2-134.1 151.8 25.7 28.1 4.7 48 48 A G E +I 53 0B 44 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.921 24.2 166.4-114.2 131.4 22.1 29.2 5.1 49 49 A G E > -I 52 0B 24 3,-2.7 3,-1.0 -2,-0.4 102,-0.1 -0.446 58.3 -63.7-122.2-158.9 20.5 30.6 8.3 50 50 A I T 3 S+ 0 0 35 1,-0.2 101,-0.2 -2,-0.2 3,-0.1 0.775 131.4 39.2 -65.2 -27.5 17.2 32.4 9.1 51 51 A G T 3 S- 0 0 24 99,-2.6 2,-0.3 1,-0.3 -1,-0.2 0.379 121.4 -78.9-106.1 2.8 18.0 35.4 6.9 52 52 A G E < -I 49 0B 26 -3,-1.0 -3,-2.7 98,-0.6 -1,-0.3 -0.883 64.9 -36.7 130.6-163.8 19.7 33.9 3.9 53 53 A F E -I 48 0B 147 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.726 44.5-175.8-108.5 144.3 23.0 32.5 2.8 54 54 A I E -I 47 0B 18 -7,-2.6 -7,-2.2 -2,-0.3 2,-0.4 -0.897 26.1-115.8-130.2 162.0 26.6 33.6 3.7 55 55 A K E +I 46 0B 166 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.850 37.5 174.8 -96.8 136.7 30.1 32.6 2.7 56 56 A V E -I 45 0B 6 -11,-2.9 -11,-2.4 -2,-0.4 2,-0.5 -0.886 31.2-119.3-135.0 164.5 32.3 31.1 5.3 57 57 A R E -IJ 44 77B 45 20,-2.4 20,-2.6 -2,-0.3 2,-0.6 -0.936 26.9-144.0-105.0 128.1 35.8 29.5 5.6 58 58 A Q E -IJ 43 76B 33 -15,-2.8 -15,-1.6 -2,-0.5 2,-0.5 -0.839 16.6-175.5 -98.5 120.2 35.8 25.9 6.9 59 59 A Y E - J 0 75B 7 16,-2.8 16,-2.8 -2,-0.6 3,-0.3 -0.965 13.7-148.5-112.6 131.5 38.7 24.9 9.1 60 60 A D E + 0 0 80 -2,-0.5 14,-0.2 -19,-0.4 13,-0.1 -0.693 66.6 12.9-101.2 150.5 39.0 21.3 10.2 61 61 A Q E S+ 0 0 139 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.889 75.4 162.9 59.1 49.5 40.3 19.7 13.4 62 62 A I E - J 0 73B 20 11,-3.3 11,-2.2 -3,-0.3 2,-0.3 -0.866 35.6-129.3 -99.7 125.2 40.6 22.9 15.5 63 63 A P E + J 0 72B 81 0, 0.0 -47,-0.5 0, 0.0 2,-0.4 -0.585 30.8 174.6 -71.2 134.2 40.9 22.5 19.2 64 64 A I E - J 0 71B 2 7,-2.2 7,-2.7 -2,-0.3 2,-0.6 -0.993 21.5-149.6-135.5 134.8 38.4 24.6 21.3 65 65 A E E -EJ 14 70B 84 -51,-2.0 -51,-2.2 -2,-0.4 2,-0.6 -0.956 13.6-167.9-104.4 121.0 38.0 24.4 25.1 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-1.9 -2,-0.6 -53,-0.2 -0.946 75.9 -24.0-114.1 109.2 34.4 25.2 26.1 67 67 A C T 3 S- 0 0 53 -55,-1.7 -1,-0.2 -2,-0.6 -54,-0.1 0.890 128.6 -51.1 50.9 41.6 34.0 25.8 29.8 68 68 A G T 3 S+ 0 0 62 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.506 113.8 121.5 78.3 2.7 37.2 23.7 30.3 69 69 A H E < - 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