==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-OCT-12 4HDF . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR H.ZHANG,Y.-F.WANG,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10194.0 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 . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 36.4 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 . 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 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 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 B P 0 0 85 0, 0.0 198,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.9 29.6 -3.8 -18.3 2 2 B Q E -A 198 0A 129 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.985 360.0-162.7-109.3 124.0 29.4 -6.2 -21.2 3 3 B I E -A 197 0A 35 194,-3.5 194,-2.6 -2,-0.5 2,-0.1 -0.931 4.7-150.9-113.2 119.3 28.6 -9.7 -20.1 4 4 B T - 0 0 68 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.327 14.0-131.9 -78.8 170.1 29.3 -12.6 -22.5 5 5 B L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.150 74.2 108.0-116.7 17.9 27.1 -15.7 -22.5 6 6 B W S S+ 0 0 181 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.833 93.8 24.4 -61.5 -32.3 29.7 -18.5 -22.4 7 7 B K S S- 0 0 173 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.819 111.2 -71.1-125.2 166.0 28.7 -19.1 -18.8 8 8 B R - 0 0 137 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.354 49.0-119.9 -57.3 134.2 25.5 -18.3 -16.9 9 9 B P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.464 48.9 168.6 -81.7 77.6 25.1 -14.5 -16.4 10 10 B L E +D 23 0B 72 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.719 7.2 173.7 -93.6 140.2 25.1 -14.6 -12.6 11 11 B V E -D 22 0B 19 11,-2.5 11,-2.6 -2,-0.3 2,-0.4 -0.908 34.0-103.0-138.7 160.9 25.4 -11.4 -10.5 12 12 B T E -D 21 0B 89 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.761 38.0-172.8 -87.0 134.5 25.3 -10.4 -6.9 13 13 B I E -DE 20 66B 1 7,-2.9 7,-2.2 -2,-0.4 2,-0.5 -0.879 18.7-144.9-122.1 154.8 22.1 -8.7 -5.8 14 14 B K E +DE 19 65B 97 51,-2.2 51,-2.3 -2,-0.3 2,-0.3 -0.996 31.0 159.3-118.7 125.1 21.1 -7.0 -2.5 15 15 B I E > -DE 18 64B 1 3,-2.4 3,-2.2 -2,-0.5 49,-0.1 -0.994 65.4 -4.0-148.0 128.8 17.4 -7.4 -1.6 16 16 B G T 3 S- 0 0 46 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.825 128.8 -56.7 55.5 35.3 15.8 -7.1 1.8 17 17 B G T 3 S+ 0 0 66 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.498 117.3 110.2 76.1 5.6 19.1 -6.5 3.4 18 18 B Q E < -D 15 0B 80 -3,-2.2 -3,-2.4 2,-0.0 2,-0.4 -0.869 64.3-132.2-113.3 146.1 20.4 -9.8 2.1 19 19 B L E +D 14 0B 115 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.823 33.9 167.8 -92.9 135.3 23.0 -10.7 -0.5 20 20 B K E -D 13 0B 32 -7,-2.2 -7,-2.9 -2,-0.4 2,-0.4 -0.951 35.1-120.9-137.4 161.5 22.0 -13.3 -3.1 21 21 B E E +D 12 0B 125 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.872 39.2 177.2 -96.5 136.1 23.3 -14.6 -6.4 22 22 B A E -D 11 0B 1 -11,-2.6 -11,-2.5 -2,-0.4 2,-0.4 -0.985 28.5-117.7-143.8 155.1 20.8 -14.3 -9.3 23 23 B L E -Df 10 84B 19 60,-2.6 62,-3.1 -2,-0.3 2,-0.8 -0.759 21.8-129.8 -92.2 129.9 20.6 -14.9 -13.0 24 24 B L E - f 0 85B 1 -15,-2.6 2,-0.6 -2,-0.4 62,-0.2 -0.744 38.2-172.3 -76.8 109.5 20.1 -12.0 -15.5 25 25 B D > + 0 0 16 60,-2.7 3,-1.7 -2,-0.8 62,-0.3 -0.843 29.5 178.1-125.5 96.3 17.3 -13.6 -17.5 26 26 B T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.687 85.6 62.1 -69.6 -17.5 15.9 -12.0 -20.6 27 27 B G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.436 89.1 85.2 -84.1 0.1 13.4 -14.9 -21.0 28 28 B A < - 0 0 18 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.908 56.9-166.0-107.1 123.2 11.7 -14.1 -17.7 29 29 B D S S+ 0 0 51 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.885 78.3 36.4 -64.0 -40.0 9.0 -11.4 -17.6 30 30 B D S S- 0 0 48 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.749 84.4-110.5-120.0 156.6 9.2 -11.2 -13.8 31 31 B T - 0 0 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.770 34.4-170.7 -89.8 127.0 11.8 -11.4 -11.1 32 32 B V E -gH 76 84B 5 52,-1.9 52,-2.9 -2,-0.4 2,-0.3 -0.991 4.1-177.4-130.2 122.8 11.5 -14.6 -9.0 33 33 B I E -g 77 0B 0 43,-2.9 45,-2.1 -2,-0.4 47,-0.2 -0.918 29.5-103.4-123.2 146.5 13.5 -15.1 -5.7 34 34 B E - 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.110 67.1 -53.3 -59.1 165.3 13.8 -18.0 -3.3 35 35 B E S S+ 0 0 113 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.078 79.6 132.5 -55.2 129.2 12.0 -18.0 -0.0 36 36 B M - 0 0 13 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.957 55.0 -95.6-163.5 162.7 12.8 -14.9 2.0 37 37 B S + 0 0 98 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.733 37.7 178.3 -88.6 140.0 10.9 -12.2 4.0 38 38 B L - 0 0 19 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.980 28.5-108.1-133.2 153.8 10.0 -8.9 2.5 39 39 B P S S+ 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.375 71.1 24.6 -76.9 157.2 8.1 -5.9 4.0 40 40 B G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.0 -0.149 94.3 -32.8 90.5-172.3 4.6 -4.8 3.0 41 41 B R - 0 0 232 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.348 54.5-171.6 -80.3 160.6 1.5 -6.4 1.6 42 42 B W - 0 0 129 17,-0.1 17,-0.2 -2,-0.0 15,-0.0 -0.958 12.1-150.2-145.0 167.7 1.5 -9.2 -0.9 43 43 B K E -I 58 0B 116 15,-1.4 15,-2.9 -2,-0.3 2,-0.1 -0.980 28.6-105.1-139.7 147.3 -0.8 -11.1 -3.1 44 44 B P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.447 39.8 174.3 -75.2 151.8 -0.7 -14.7 -4.4 45 45 B K E -I 56 0B 71 11,-2.0 11,-2.8 -2,-0.1 2,-0.5 -0.981 26.4-137.9-150.0 151.0 0.2 -15.4 -8.0 46 46 B M E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.978 23.2-172.1-109.3 130.9 0.9 -18.5 -10.1 47 47 B I E -I 54 0B 16 7,-2.4 7,-2.3 -2,-0.5 2,-0.2 -0.965 9.0-145.8-124.8 142.5 3.8 -18.3 -12.5 48 48 B G E +I 53 0B 38 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.467 26.4 141.5-105.1 177.6 4.7 -20.8 -15.2 49 49 B G E > -I 52 0B 25 3,-1.0 3,-2.1 101,-0.2 2,-0.2 -0.895 62.6 -32.4 179.2-173.5 7.7 -22.2 -16.8 50 50 B I T 3 S+ 0 0 25 1,-0.3 102,-0.4 -2,-0.2 99,-0.4 -0.529 132.6 28.0 -62.3 135.0 9.3 -25.4 -18.2 51 51 B G T 3 S- 0 0 28 128,-0.3 2,-0.4 -2,-0.2 -1,-0.3 0.310 123.7 -86.6 83.2 -8.3 7.7 -28.0 -15.9 52 52 B G E < -I 49 0B 28 -3,-2.1 -3,-1.0 98,-0.4 2,-0.3 -0.870 66.6 -28.4 118.0-149.0 4.5 -26.1 -15.1 53 53 B F E -I 48 0B 133 -2,-0.4 2,-0.3 98,-0.3 -5,-0.2 -0.806 37.6-162.7-117.3 153.7 3.6 -23.5 -12.5 54 54 B I E -I 47 0B 22 -7,-2.3 -7,-2.4 -2,-0.3 2,-0.4 -0.950 25.1-119.3-126.7 153.1 4.6 -22.6 -9.0 55 55 B K E +I 46 0B 147 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.778 39.2 173.7 -90.9 133.1 2.7 -20.4 -6.5 56 56 B V E -I 45 0B 4 -11,-2.8 -11,-2.0 -2,-0.4 2,-0.5 -0.869 34.1-114.0-133.1 164.3 4.5 -17.3 -5.3 57 57 B R E -IJ 44 77B 49 20,-2.7 20,-2.5 -2,-0.3 2,-0.6 -0.915 29.3-143.8 -98.9 126.4 4.0 -14.2 -3.2 58 58 B Q E -IJ 43 76B 33 -15,-2.9 -15,-1.4 -2,-0.5 2,-0.4 -0.855 18.2-176.1 -96.7 116.6 3.9 -10.9 -5.2 59 59 B Y E - J 0 75B 12 16,-2.6 16,-2.7 -2,-0.6 3,-0.3 -0.948 11.3-151.1-110.4 133.6 5.5 -8.0 -3.4 60 60 B D E + 0 0 69 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.623 67.0 22.7-105.5 160.0 5.4 -4.6 -5.1 61 61 B Q E S+ 0 0 144 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.866 75.9 161.5 60.1 44.7 7.8 -1.6 -4.9 62 62 B I E - J 0 73B 14 11,-2.8 11,-2.0 -3,-0.3 2,-0.5 -0.821 33.6-136.1 -98.2 134.0 10.8 -3.5 -3.7 63 63 B I E + J 0 72B 90 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.774 26.4 178.1 -93.4 133.2 14.3 -2.0 -4.1 64 64 B I E -EJ 15 71B 1 7,-2.9 7,-2.6 -2,-0.5 2,-0.6 -0.972 23.3-146.0-130.6 142.1 17.0 -4.2 -5.4 65 65 B E E -EJ 14 70B 83 -51,-2.3 -51,-2.2 -2,-0.4 2,-0.6 -0.969 19.0-166.4-109.1 120.6 20.6 -3.5 -6.1 66 66 B I E > S-EJ 13 69B 0 3,-3.1 3,-2.4 -2,-0.6 -53,-0.2 -0.947 70.1 -30.0-117.0 111.8 21.8 -5.5 -9.1 67 67 B A T 3 S- 0 0 43 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.860 129.7 -44.8 43.8 44.3 25.5 -5.7 -9.7 68 68 B G T 3 S+ 0 0 53 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.343 118.2 111.6 91.4 -7.1 25.7 -2.3 -8.1 69 69 B H E < - 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