==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-MAY-12 4EYR . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Z.LIU,R.S.YEDIDI,Y.WANG,J.S.BRUNZELLE,I.A.KOVARI,L.C.KOVARI . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10883.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 69.2 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 . 71 35.9 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 . 34 17.2 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 . 9 4.5 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 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 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 3 2 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 75 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 171.3 26.8 11.8 -7.0 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.986 360.0-164.1-112.0 122.3 26.2 11.5 -3.3 3 3 A I E -A 197 0A 32 194,-3.1 194,-2.3 -2,-0.5 2,-0.1 -0.932 4.6-153.1-112.6 116.3 22.8 10.0 -2.5 4 4 A T - 0 0 74 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.425 16.8-129.0 -82.5 167.1 21.4 10.3 1.0 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.091 75.2 107.4-114.4 26.7 19.0 7.7 2.3 6 6 A W S S+ 0 0 157 184,-0.1 2,-0.2 185,-0.1 -1,-0.2 0.842 92.0 29.6 -72.3 -30.1 16.0 9.6 3.6 7 7 A Q S S- 0 0 149 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.737 110.5 -76.8-117.4 170.5 14.1 8.4 0.5 8 8 A R - 0 0 139 -2,-0.2 2,-2.1 1,-0.1 119,-0.1 -0.496 48.2-118.5 -66.7 134.5 14.5 5.2 -1.5 9 9 A P + 0 0 5 0, 0.0 15,-2.9 0, 0.0 2,-0.4 -0.488 48.6 166.4 -82.1 77.0 17.5 5.5 -3.8 10 10 A I E +D 23 0B 84 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.722 8.7 178.2 -94.9 133.0 15.8 5.2 -7.1 11 11 A V E -D 22 0B 13 11,-2.8 11,-2.4 -2,-0.4 2,-0.4 -0.890 30.6-105.3-132.4 161.2 17.8 6.1 -10.2 12 12 A T E -D 21 0B 66 -2,-0.3 55,-1.9 9,-0.2 2,-0.3 -0.760 36.3-174.4 -89.3 135.2 17.3 6.2 -14.0 13 13 A I E -DE 20 66B 1 7,-2.7 7,-2.2 -2,-0.4 2,-0.5 -0.885 19.7-140.4-122.9 156.7 19.0 3.6 -16.0 14 14 A K E +DE 19 65B 112 51,-2.5 51,-2.3 -2,-0.3 2,-0.3 -0.991 36.5 153.4-116.6 119.5 19.3 3.1 -19.8 15 15 A I E > -D 18 0B 3 3,-2.6 3,-2.4 -2,-0.5 22,-0.1 -0.992 59.1 -0.9-148.7 142.5 19.1 -0.5 -20.9 16 16 A G T 3 S- 0 0 33 47,-0.5 21,-0.3 -2,-0.3 -1,-0.1 0.859 128.2 -56.3 48.7 46.0 18.0 -2.3 -24.0 17 17 A G T 3 S+ 0 0 92 1,-0.2 2,-0.3 19,-0.1 -1,-0.3 0.604 119.3 104.4 61.0 19.2 17.2 1.0 -25.7 18 18 A Q E < -D 15 0B 67 -3,-2.4 -3,-2.6 2,-0.0 2,-0.6 -0.920 68.5-128.9-128.2 148.8 14.8 2.0 -22.9 19 19 A L E +D 14 0B 118 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.909 38.8 170.5 -93.8 123.4 14.9 4.4 -19.9 20 20 A K E -D 13 0B 28 -7,-2.2 -7,-2.7 -2,-0.6 2,-0.4 -0.786 30.9-125.0-126.0 165.6 13.8 2.6 -16.7 21 21 A E E +D 12 0B 109 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.918 33.5 174.0-109.4 142.6 13.8 3.4 -13.0 22 22 A A E -D 11 0B 1 -11,-2.4 -11,-2.8 -2,-0.4 2,-0.5 -0.993 30.4-113.9-150.7 156.0 15.6 1.1 -10.5 23 23 A L E -Df 10 84B 13 60,-2.7 62,-3.1 -2,-0.3 2,-0.8 -0.771 22.6-131.2 -95.6 126.1 16.5 0.9 -6.9 24 24 A L E - f 0 85B 0 -15,-2.9 2,-0.6 -2,-0.5 62,-0.2 -0.683 36.8-175.8 -71.5 109.7 20.1 1.0 -5.8 25 25 A N > + 0 0 23 60,-2.7 3,-1.9 -2,-0.8 62,-0.3 -0.838 27.1 180.0-125.9 95.5 20.0 -2.0 -3.5 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.624 85.7 64.6 -67.7 -14.9 23.1 -3.0 -1.4 27 27 A G T 3 S+ 0 0 24 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.483 90.1 79.9 -82.5 -3.6 21.1 -5.9 0.1 28 28 A A < - 0 0 20 -3,-1.9 59,-2.9 57,-0.2 60,-0.2 -0.900 60.9-161.1-109.8 130.0 20.8 -7.6 -3.4 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.6 57,-0.2 2,-0.2 0.891 76.9 36.9 -67.5 -39.1 23.6 -9.6 -4.9 30 30 A D S S- 0 0 61 57,-0.2 2,-0.5 56,-0.2 57,-0.1 -0.671 79.9-113.2-120.2 165.4 22.3 -9.4 -8.4 31 31 A T - 0 0 0 43,-0.4 45,-2.6 -2,-0.2 2,-0.4 -0.846 32.4-175.9-101.2 124.6 20.5 -7.0 -10.7 32 32 A V E +gH 76 84B 16 52,-1.7 52,-2.7 -2,-0.5 2,-0.4 -0.989 4.8 173.7-128.5 124.9 16.9 -8.0 -11.7 33 33 A L E -g 77 0B 0 43,-2.7 45,-2.0 -2,-0.4 2,-0.3 -0.970 15.8-147.5-129.3 145.0 14.8 -6.0 -14.1 34 34 A E S S+ 0 0 69 -2,-0.4 3,-0.1 43,-0.2 49,-0.1 -0.771 71.0 21.0-108.6 162.8 11.4 -6.6 -15.7 35 35 A E S S+ 0 0 153 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.916 83.5 128.4 49.4 52.4 9.9 -5.8 -19.1 36 36 A V - 0 0 9 -3,-0.2 2,-0.6 2,-0.0 -1,-0.2 -0.988 49.9-146.3-128.8 140.6 13.2 -5.3 -20.9 37 37 A N - 0 0 123 -2,-0.4 -3,-0.0 -21,-0.3 -22,-0.0 -0.937 20.4-173.4-112.1 111.5 13.9 -7.1 -24.2 38 38 A L - 0 0 12 -2,-0.6 2,-0.1 2,-0.1 -2,-0.0 -0.870 17.7-125.8-109.5 139.1 17.6 -7.9 -24.5 39 39 A P + 0 0 111 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.366 61.8 14.9 -76.6 157.3 19.3 -9.4 -27.6 40 40 A G S S- 0 0 64 -2,-0.1 2,-0.1 19,-0.0 -2,-0.1 -0.287 95.1 -9.7 85.2-162.3 21.4 -12.6 -27.8 41 41 A R + 0 0 237 -2,-0.1 19,-0.4 19,-0.0 2,-0.3 -0.398 52.8 166.3 -86.3 154.8 22.0 -15.6 -25.7 42 42 A W - 0 0 125 17,-0.1 17,-0.2 -2,-0.1 15,-0.1 -0.896 21.4-143.6-148.4 169.1 20.9 -16.2 -22.1 43 43 A K E -I 58 0B 105 15,-1.3 15,-3.2 -2,-0.3 13,-0.0 -0.978 32.4-100.8-136.7 147.4 20.7 -19.1 -19.7 44 44 A P E -I 57 0B 83 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.330 37.0-168.8 -64.4 147.4 18.0 -19.8 -17.0 45 45 A K E -I 56 0B 66 11,-2.4 11,-3.0 -2,-0.0 2,-0.6 -0.993 16.8-137.2-136.7 140.1 18.9 -18.9 -13.4 46 46 A L E +I 55 0B 103 -2,-0.4 9,-0.2 9,-0.2 2,-0.2 -0.873 31.9 172.9 -94.6 122.5 17.0 -19.8 -10.2 47 47 A I E +I 54 0B 32 7,-2.9 7,-2.5 -2,-0.6 2,-0.5 -0.676 44.5 28.9-122.5 175.9 16.8 -16.9 -7.8 48 48 A G E -I 53 0B 72 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.637 57.0-170.7 77.5-127.6 15.1 -16.3 -4.5 49 49 A G E > +I 52 0B 24 3,-1.3 3,-0.9 -2,-0.5 2,-0.7 -0.039 45.1 111.7 131.6 -32.5 14.6 -19.6 -2.8 50 50 A I T 3 S- 0 0 142 1,-0.3 -1,-0.3 0, 0.0 0, 0.0 -0.654 100.6 -3.2 -81.3 111.2 12.3 -18.9 0.2 51 51 A G T 3 S- 0 0 93 -2,-0.7 -1,-0.3 -3,-0.1 2,-0.2 0.366 142.5 -29.6 91.9 -2.4 9.0 -20.6 -0.6 52 52 A G E < S-I 49 0B 44 -3,-0.9 -3,-1.3 2,-0.0 2,-0.3 -0.722 78.0 -87.9 138.6 164.9 10.2 -21.8 -4.0 53 53 A F E -I 48 0B 128 -2,-0.2 2,-0.4 -5,-0.2 -5,-0.2 -0.721 28.8-135.5 -99.3 158.1 12.7 -20.4 -6.5 54 54 A V E -I 47 0B 66 -7,-2.5 -7,-2.9 -2,-0.3 2,-0.4 -0.960 18.1-137.3-109.9 131.6 11.8 -17.9 -9.3 55 55 A K E +I 46 0B 148 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.785 30.9 167.2 -91.5 132.4 13.3 -18.7 -12.7 56 56 A V E -I 45 0B 5 -11,-3.0 -11,-2.4 -2,-0.4 2,-0.5 -0.848 38.1-104.0-133.4 172.2 14.8 -15.8 -14.7 57 57 A R E -IJ 44 77B 89 20,-2.1 20,-2.7 -2,-0.3 2,-0.6 -0.898 29.8-147.3-101.2 126.8 16.9 -15.3 -17.8 58 58 A Q E -IJ 43 76B 31 -15,-3.2 -15,-1.3 -2,-0.5 2,-0.5 -0.823 13.7-171.8 -96.4 117.7 20.5 -14.4 -17.1 59 59 A Y E - J 0 75B 8 16,-2.6 16,-2.5 -2,-0.6 3,-0.4 -0.939 12.8-147.4-106.1 131.4 22.2 -12.2 -19.7 60 60 A D E + 0 0 72 -2,-0.5 14,-0.1 -19,-0.4 13,-0.1 -0.611 67.5 9.4 -98.0 156.3 25.9 -11.6 -19.4 61 61 A Q E S+ 0 0 157 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.831 78.1 175.3 51.6 42.1 28.0 -8.6 -20.2 62 62 A V E - J 0 73B 14 11,-2.2 11,-2.1 -3,-0.4 2,-0.4 -0.661 30.8-127.2 -79.1 126.3 25.1 -6.3 -20.8 63 63 A P E + J 0 72B 98 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.607 40.5 166.7 -70.2 129.5 25.8 -2.6 -21.5 64 64 A I E - J 0 71B 5 7,-2.4 7,-3.0 -2,-0.4 2,-0.5 -0.993 30.3-142.6-146.7 141.3 23.8 -0.5 -19.2 65 65 A E E -EJ 14 70B 50 -51,-2.3 -51,-2.5 -2,-0.3 2,-0.5 -0.961 16.7-175.6-110.7 125.9 24.0 3.2 -18.2 66 66 A I E > S-EJ 13 69B 0 3,-2.3 3,-2.0 -2,-0.5 -53,-0.2 -0.975 77.0 -22.5-126.2 111.6 23.3 4.0 -14.6 67 67 A C T 3 S- 0 0 55 -55,-1.9 -1,-0.1 -2,-0.5 -54,-0.1 0.873 128.3 -51.2 52.9 38.7 23.2 7.7 -13.8 68 68 A G T 3 S+ 0 0 49 1,-0.2 2,-0.8 -56,-0.2 -1,-0.3 0.331 110.0 123.8 83.5 -10.9 25.3 8.4 -16.9 69 69 A H E < - 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0 0 19 1,-0.1 -46,-0.1 -2,-0.1 3,-0.1 -0.972 45.9-129.9-148.4 136.6 10.3 -8.5 -9.8 81 81 A P S S+ 0 0 110 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.861 99.6 5.2 -54.5 -36.7 8.2 -6.4 -7.5 82 82 A T S S- 0 0 70 -3,-0.1 2,-0.2 -50,-0.0 -50,-0.1 -0.990 89.7 -98.3-144.5 151.6 10.6 -3.5 -8.2 83 83 A N - 0 0 23 -2,-0.3 -60,-2.7 -62,-0.3 2,-0.4 -0.496 46.0-160.5 -68.5 133.3 13.6 -3.1 -10.6 84 84 A V E -fH 23 32B 17 -52,-2.7 -52,-1.7 -62,-0.2 2,-0.7 -0.975 21.9-157.9-126.0 128.1 16.7 -3.6 -8.6 85 85 A I E -f 24 0B 0 -62,-3.1 -60,-2.7 -2,-0.4 -57,-0.2 -0.927 31.7-163.7 -94.4 114.0 20.4 -2.6 -9.3 86 86 A G >> - 0 0 0 -2,-0.7 4,-1.9 -62,-0.2 3,-1.2 -0.226 36.5 -83.5 -93.9-177.4 22.3 -5.1 -7.1 87 87 A R H 3> S+ 0 0 29 -59,-2.9 4,-2.4 -62,-0.3 5,-0.2 0.825 119.0 71.2 -57.0 -31.5 25.9 -5.1 -5.9 88 88 A N H 3> S+ 0 0 39 -59,-1.6 4,-0.5 1,-0.2 -1,-0.2 0.857 109.9 31.7 -56.4 -35.9 27.2 -6.7 -9.1 89 89 A L H <> S+ 0 0 0 -3,-1.2 4,-1.9 2,-0.2 -1,-0.2 0.751 111.2 63.8 -92.9 -28.2 26.5 -3.4 -11.0 90 90 A M H X>S+ 0 0 0 -4,-1.9 5,-2.8 1,-0.2 4,-0.6 0.892 101.6 52.6 -60.8 -35.4 27.2 -1.0 -8.1 91 91 A T H ><5S+ 0 0 20 -4,-2.4 3,-0.7 14,-0.2 -1,-0.2 0.891 106.4 54.4 -64.3 -38.3 30.8 -2.3 -8.1 92 92 A Q H 3<5S+ 0 0 90 -4,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.865 109.8 45.0 -63.6 -38.3 31.1 -1.5 -11.8 93 93 A I H 3<5S- 0 0 8 -4,-1.9 -1,-0.2 2,-0.1 -2,-0.2 0.541 116.6-115.5 -81.0 -6.4 30.0 2.1 -11.3 94 94 A G T <<5 + 0 0 45 -3,-0.7 2,-0.4 -4,-0.6 -3,-0.2 0.786 54.3 168.7 76.0 30.9 32.4 2.4 -8.3 95 95 A C < + 0 0 2 -5,-2.8 10,-0.4 -6,-0.2 2,-0.3 -0.635 6.9 177.5 -79.4 128.2 29.5 2.9 -5.9 96 96 A T E -B 198 0A 13 102,-2.4 102,-2.2 -2,-0.4 2,-0.4 -0.883 31.3-119.5-124.8 159.7 30.5 2.8 -2.2 97 97 A L E -BC 197 103A 0 6,-2.4 6,-3.0 -2,-0.3 2,-0.4 -0.845 37.5-172.4 -92.9 137.7 28.7 3.2 1.2 98 98 A N E BC 196 102A 30 98,-2.4 98,-2.2 -2,-0.4 4,-0.2 -0.992 360.0 360.0-137.6 132.9 30.3 6.0 3.2 99 99 A F 0 0 53 2,-1.9 95,-0.1 -2,-0.4 96,-0.1 -0.977 360.0 360.0-154.4 360.0 29.9 7.3 6.8 100 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 101 1 B P 0 0 78 0, 0.0 -2,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 173.6 34.5 4.2 6.7 102 2 B Q E -C 98 0A 131 -4,-0.2 2,-0.6 -6,-0.0 -4,-0.2 -0.988 360.0-164.0-113.2 123.5 34.2 3.5 3.0 103 3 B I E -C 97 0A 32 -6,-3.0 -6,-2.4 -2,-0.5 2,-0.1 -0.939 4.6-153.2-112.7 116.4 32.7 0.2 2.2 104 4 B T - 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