==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-SEP-10 3OXV . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HIV-1 M:B_ARV2/SF2; . AUTHOR C.A.SCHIFFER,S.MITTAL,R.M.BANDARANAYAKE . 396 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18564.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 270 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 145 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 . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 57 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 2 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 7 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 . 4 5 5 0 0 4 2 6 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 2 0 0 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 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 B P 0 0 78 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 160.5 13.5 21.9 8.1 2 2 B Q E -A 198 0A 133 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.983 360.0-160.0-112.4 129.3 9.8 21.8 7.5 3 3 B I E -A 197 0A 32 194,-3.3 194,-2.5 -2,-0.5 2,-0.1 -0.939 1.6-155.9-118.5 119.1 8.8 20.0 4.4 4 4 B T - 0 0 72 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.358 16.5-132.1 -84.6 168.5 5.4 20.5 2.8 5 5 B L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.149 75.3 104.9-119.1 20.7 3.9 17.8 0.6 6 6 B W S S+ 0 0 196 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.790 95.3 27.3 -65.4 -33.1 2.7 19.6 -2.6 7 7 B K S S- 0 0 65 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.812 112.7 -74.4-119.1 166.2 5.7 18.1 -4.3 8 8 B R - 0 0 106 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.374 49.3-115.1 -60.1 138.9 7.6 14.8 -3.5 9 9 B P + 0 0 3 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.520 52.0 169.6 -81.5 73.8 9.7 15.2 -0.3 10 10 B L E +D 23 0B 77 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.737 6.3 171.5 -91.9 135.5 13.1 14.8 -2.0 11 11 B V E -D 22 0B 17 11,-2.5 11,-2.8 -2,-0.4 2,-0.4 -0.893 34.4-105.0-135.1 163.4 16.3 15.5 -0.3 12 12 B T E -D 21 0B 85 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.771 39.0-179.7 -89.6 134.6 20.0 15.0 -1.0 13 13 B I E -DE 20 66B 2 7,-3.0 7,-2.6 -2,-0.4 2,-0.4 -0.885 19.7-142.8-124.9 163.2 21.8 12.3 0.9 14 14 B R E +DE 19 65B 125 51,-2.2 51,-2.6 -2,-0.3 2,-0.4 -0.998 25.4 164.4-126.9 129.9 25.4 11.0 0.9 15 15 B I E > +DE 18 64B 2 3,-2.4 3,-1.9 -2,-0.4 49,-0.1 -0.992 69.5 0.2-145.2 131.3 26.1 7.3 1.3 16 16 B G T 3 S- 0 0 58 47,-0.5 3,-0.1 -2,-0.4 48,-0.1 0.777 131.3 -58.3 62.2 25.4 29.3 5.5 0.6 17 17 B G T 3 S+ 0 0 52 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.359 115.5 111.5 86.6 -2.0 30.9 8.8 -0.3 18 18 B Q E < -D 15 0B 126 -3,-1.9 -3,-2.4 0, 0.0 2,-0.4 -0.863 63.2-130.4-114.3 138.7 28.3 9.5 -3.1 19 19 B L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.688 34.2 165.8 -88.2 134.0 25.5 12.1 -3.3 20 20 B K E -D 13 0B 54 -7,-2.6 -7,-3.0 -2,-0.4 2,-0.4 -0.944 35.6-116.1-141.6 161.8 22.0 10.9 -4.3 21 21 B E E +D 12 0B 122 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.825 38.8 179.1-100.8 140.6 18.5 12.2 -4.2 22 22 B A E -D 11 0B 0 -11,-2.8 -11,-2.5 -2,-0.4 2,-0.4 -0.986 28.0-117.1-145.8 154.1 16.0 10.3 -2.0 23 23 B L E -Df 10 84B 7 60,-2.8 62,-3.3 -2,-0.3 2,-0.8 -0.738 21.3-133.7 -91.3 129.9 12.4 10.4 -1.0 24 24 B L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.4 62,-0.1 -0.778 36.5-175.0 -82.1 112.2 11.5 11.0 2.7 25 25 B D > - 0 0 15 60,-2.6 3,-1.4 -2,-0.8 62,-0.3 -0.874 29.7-179.8-126.6 101.1 9.0 8.2 3.0 26 26 B T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.617 86.6 63.8 -73.3 -13.7 6.9 7.7 6.2 27 27 B G T 3 S+ 0 0 19 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.520 87.0 86.4 -84.0 -6.6 5.2 4.7 4.5 28 28 B A < - 0 0 16 -3,-1.4 59,-3.3 57,-0.2 60,-0.2 -0.848 61.7-160.1-101.1 121.7 8.5 2.8 4.2 29 29 B D S S+ 0 0 56 -2,-0.6 59,-1.4 57,-0.2 2,-0.3 0.912 80.1 17.9 -60.5 -45.2 9.5 0.7 7.3 30 30 B D S S- 0 0 49 57,-0.2 -1,-0.2 56,-0.1 57,-0.1 -0.969 89.2 -96.0-135.2 147.7 13.2 0.7 6.1 31 31 B T - 0 0 2 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.335 39.6-175.3 -60.3 131.0 15.4 2.6 3.8 32 32 B V E -gH 76 84B 5 52,-1.9 52,-3.0 43,-0.2 2,-0.3 -0.991 3.4-165.1-135.1 127.0 15.8 1.1 0.3 33 33 B L E -g 77 0B 0 43,-3.2 45,-2.4 -2,-0.4 47,-0.3 -0.821 28.8 -97.5-112.7 153.9 18.1 2.4 -2.4 34 34 B E S S- 0 0 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.187 70.4 -59.1 -60.9 154.3 18.3 1.8 -6.1 35 35 B E S S+ 0 0 110 43,-0.4 2,-0.3 45,-0.3 -1,-0.2 -0.065 80.8 137.6 -43.1 127.2 20.9 -0.7 -7.2 36 36 B M - 0 0 27 -3,-0.2 2,-0.4 2,-0.0 -3,-0.0 -0.953 53.4 -96.0-160.6 165.8 24.4 0.4 -6.1 37 37 B N + 0 0 154 -2,-0.3 0, 0.0 -21,-0.0 0, 0.0 -0.803 37.8 177.1 -91.0 140.4 27.6 -1.0 -4.6 38 38 B L - 0 0 17 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.993 28.8-117.8-138.6 138.7 28.2 -0.7 -0.9 39 39 B P + 0 0 104 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.431 69.5 36.4 -71.8 151.0 31.1 -2.0 1.1 40 40 B G S S- 0 0 62 -2,-0.1 -2,-0.1 19,-0.0 2,-0.1 -0.328 90.8 -36.2 108.6 180.0 30.6 -4.6 3.8 41 41 B K + 0 0 92 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.433 54.0 174.9 -80.3 149.6 28.5 -7.7 4.7 42 42 B W - 0 0 127 17,-0.2 17,-0.2 -2,-0.1 34,-0.0 -0.942 17.8-149.0-146.0 166.4 24.9 -8.0 3.7 43 43 B K E -I 58 0B 111 15,-1.6 15,-3.3 -2,-0.3 2,-0.1 -0.984 30.3-101.2-137.3 150.5 22.1 -10.6 3.8 44 44 B P E +I 57 0B 87 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.452 43.5 168.8 -74.2 144.2 19.1 -11.2 1.5 45 45 B K E -I 56 0B 74 11,-2.1 11,-3.3 -2,-0.1 2,-0.4 -0.968 27.0-129.9-146.4 155.7 15.7 -9.9 2.4 46 46 B M E -I 55 0B 101 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.905 19.5-172.5-105.5 141.5 12.3 -9.4 0.8 47 47 B I E -I 54 0B 32 7,-2.3 7,-2.6 -2,-0.4 2,-0.3 -0.982 6.7-159.2-128.1 149.2 10.2 -6.2 0.9 48 48 B G E +I 53 0B 43 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.918 24.4 129.8-127.1 147.4 6.7 -5.8 -0.4 49 49 B G E > -I 52 0B 21 3,-2.1 3,-1.6 -2,-0.3 2,-0.3 -0.763 64.1 -14.3-158.1-147.8 4.5 -2.9 -1.4 50 50 B V T 3 S+ 0 0 19 1,-0.3 101,-1.5 -2,-0.2 102,-0.6 -0.528 131.9 22.0 -68.1 124.3 2.2 -1.8 -4.2 51 51 B G T 3 S- 0 0 29 -2,-0.3 2,-0.3 128,-0.3 -1,-0.3 0.174 123.0 -88.2 101.2 -18.2 2.9 -4.1 -7.2 52 52 B G E < -I 49 0B 27 -3,-1.6 -3,-2.1 100,-0.2 99,-0.3 -0.853 65.4 -24.9 118.8-151.0 4.3 -6.9 -5.0 53 53 B F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.652 36.1-165.2-110.0 154.6 7.7 -7.8 -3.7 54 54 B I E -I 47 0B 18 -7,-2.6 -7,-2.3 -2,-0.2 2,-0.5 -0.976 24.3-122.9-129.1 151.9 11.3 -7.3 -4.6 55 55 B K E +I 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.803 38.6 179.1 -87.6 130.1 14.5 -9.1 -3.3 56 56 B V E -I 45 0B 3 -11,-3.3 -11,-2.1 -2,-0.5 2,-0.5 -0.777 32.0-115.8-127.0 167.1 17.0 -6.8 -1.7 57 57 B R E -IJ 44 77B 40 20,-2.8 20,-2.4 -2,-0.3 2,-0.6 -0.951 29.0-146.7-102.0 124.7 20.4 -6.9 0.0 58 58 B Q E -IJ 43 76B 24 -15,-3.3 -15,-1.6 -2,-0.5 2,-0.5 -0.866 15.2-174.5 -96.3 116.8 20.3 -5.7 3.7 59 59 B Y E - J 0 75B 7 16,-2.5 16,-2.8 -2,-0.6 3,-0.3 -0.936 13.4-149.9-108.2 129.7 23.4 -3.9 4.9 60 60 B D E + 0 0 78 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.666 67.2 14.2 -99.4 153.9 23.4 -3.0 8.6 61 61 B Q E S+ 0 0 46 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.865 77.9 162.8 59.0 44.3 25.0 -0.1 10.5 62 62 B I E - J 0 73B 23 11,-2.3 11,-2.1 -3,-0.3 2,-0.2 -0.839 37.8-125.3 -98.5 124.0 25.7 2.0 7.3 63 63 B P E + J 0 72B 74 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.514 33.3 176.6 -67.5 134.8 26.5 5.7 7.8 64 64 B I E -EJ 15 71B 5 7,-2.5 7,-3.1 -2,-0.2 2,-0.6 -0.995 22.6-146.8-136.4 138.3 24.2 8.0 5.7 65 65 B E E -EJ 14 70B 71 -51,-2.6 -51,-2.2 -2,-0.3 2,-0.6 -0.947 16.8-172.0-103.7 123.2 24.1 11.8 5.7 66 66 B I E > S-EJ 13 69B 0 3,-3.2 3,-1.1 -2,-0.6 -53,-0.2 -0.934 72.1 -31.7-120.3 106.1 20.6 13.1 5.2 67 67 B C T 3 S- 0 0 65 -55,-2.0 -1,-0.2 -2,-0.6 -54,-0.1 0.933 127.1 -45.7 49.6 51.3 20.4 16.9 4.6 68 68 B G T 3 S+ 0 0 57 1,-0.2 2,-0.5 -56,-0.2 -1,-0.3 0.658 114.0 120.8 67.9 16.3 23.4 17.3 6.9 69 69 B H E < - J 0 66B 60 -3,-1.1 -3,-3.2 2,-0.0 2,-0.5 -0.973 57.5-141.9-108.6 122.7 22.1 14.9 9.5 70 70 B K E + J 0 65B 72 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.727 29.0 167.8 -88.0 120.6 24.4 12.0 10.2 71 71 B V E - 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