==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-JAN-12 3VFB . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR X.X.YU,Y.F.WANG,Y.C.E.CHANG,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10071.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 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 . 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 . 14 7.1 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 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 86 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 170.9 20.9 5.1 33.0 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.994 360.0-160.6-115.3 112.0 20.5 3.7 29.6 3 3 A I E -A 197 0A 32 194,-3.2 194,-2.2 -2,-0.5 2,-0.1 -0.880 1.6-156.2-104.0 114.7 17.4 5.2 27.9 4 4 A T - 0 0 74 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.342 15.8-131.8 -78.5 171.7 15.8 3.5 25.0 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.128 72.4 108.7-122.2 21.3 13.7 5.5 22.6 6 6 A W S S+ 0 0 169 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.790 93.5 26.6 -68.1 -27.7 10.5 3.5 22.1 7 7 A K S S- 0 0 169 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.811 112.3 -71.9-124.4 171.2 8.7 6.2 24.1 8 8 A R - 0 0 124 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.420 46.4-120.0 -60.6 134.2 9.6 9.9 24.6 9 9 A P + 0 0 5 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.471 50.2 166.1 -79.3 75.3 12.7 10.3 26.8 10 10 A L E +D 23 0B 70 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.724 7.7 172.6 -93.1 137.9 11.0 12.4 29.4 11 11 A V E -D 22 0B 23 11,-2.6 11,-2.5 -2,-0.4 2,-0.5 -0.871 35.0-100.4-135.0 166.2 12.7 13.0 32.8 12 12 A T E -D 21 0B 81 -2,-0.3 55,-2.5 9,-0.2 56,-0.3 -0.813 37.3-172.3 -89.3 133.4 12.0 15.0 35.9 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.3 -2,-0.5 2,-0.4 -0.807 14.1-144.9-116.0 163.0 13.9 18.2 36.2 14 14 A K E +DE 19 65B 91 51,-2.1 51,-2.5 -2,-0.3 2,-0.3 -0.988 28.1 156.7-130.6 122.1 14.1 20.6 39.2 15 15 A I E > S+DE 18 64B 1 3,-2.4 3,-1.9 -2,-0.4 49,-0.1 -0.995 71.3 4.7-145.0 134.6 14.4 24.4 38.6 16 16 A G T 3 S- 0 0 58 47,-0.6 3,-0.1 -2,-0.3 48,-0.1 0.812 129.4 -63.0 61.8 26.1 13.5 27.1 40.9 17 17 A G T 3 S+ 0 0 71 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.515 114.7 117.9 72.3 4.5 12.7 24.4 43.6 18 18 A Q E < -D 15 0B 94 -3,-1.9 -3,-2.4 2,-0.0 2,-0.4 -0.876 62.4-134.4-108.4 136.7 9.9 23.2 41.2 19 19 A L E +D 14 0B 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.740 32.7 169.3 -85.4 134.3 9.8 19.7 39.6 20 20 A K E -D 13 0B 42 -7,-2.3 -7,-3.2 -2,-0.4 2,-0.3 -0.940 34.1-113.9-138.9 160.2 8.9 19.7 35.9 21 21 A E E +D 12 0B 121 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.793 37.8 177.6 -90.9 139.8 8.9 17.2 33.1 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.6 -2,-0.3 2,-0.5 -0.990 26.8-123.2-145.8 154.8 11.4 17.7 30.2 23 23 A L E -Df 10 84B 14 60,-2.9 62,-2.9 -2,-0.3 2,-0.7 -0.827 21.9-129.5 -97.2 127.0 12.4 15.9 27.1 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.5 62,-0.2 -0.707 35.0-172.9 -76.7 116.0 16.0 14.9 26.5 25 25 A D > + 0 0 16 60,-2.9 3,-1.7 -2,-0.7 62,-0.3 -0.853 27.2 178.1-127.3 92.9 16.6 16.3 23.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.704 86.6 62.4 -66.8 -17.7 19.9 15.7 21.2 27 27 A G T 3 S+ 0 0 19 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.408 89.2 85.4 -86.2 1.5 18.5 17.7 18.3 28 28 A A < - 0 0 11 -3,-1.7 59,-2.9 57,-0.2 60,-0.2 -0.896 58.2-164.8-104.0 127.9 18.3 20.8 20.4 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.1 57,-0.2 2,-0.3 0.841 77.3 31.2 -73.8 -34.5 21.4 23.0 20.8 30 30 A D S S- 0 0 45 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.803 85.1-106.0-124.4 159.2 20.0 24.8 23.7 31 31 A T - 0 0 0 43,-0.4 45,-2.5 -2,-0.3 2,-0.4 -0.788 34.7-171.5 -91.4 128.2 17.7 24.2 26.7 32 32 A V E -gH 76 84B 3 52,-1.8 52,-3.2 -2,-0.4 2,-0.3 -0.994 2.3-174.1-129.3 126.4 14.2 25.8 26.4 33 33 A I E -g 77 0B 0 43,-3.2 45,-2.2 -2,-0.4 3,-0.2 -0.872 28.5-102.3-122.2 147.5 11.6 25.9 29.2 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.235 65.7 -57.5 -62.2 160.0 8.1 27.0 29.3 35 35 A E S S+ 0 0 122 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.066 78.8 136.2 -43.8 123.6 7.2 30.4 30.9 36 36 A M - 0 0 13 -3,-0.2 2,-0.5 2,-0.0 -3,-0.0 -0.971 54.9 -89.9-159.7 167.2 8.4 30.6 34.5 37 37 A S + 0 0 107 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.772 42.0 174.3 -90.4 131.4 10.1 33.0 36.8 38 38 A L - 0 0 21 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.939 30.3-105.2-130.9 153.3 13.8 32.9 37.1 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.368 72.2 13.7 -80.9 157.2 16.2 35.2 39.0 40 40 A G S S- 0 0 68 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.208 95.8 -34.8 85.3-169.8 18.4 37.9 37.6 41 41 A R - 0 0 229 19,-0.0 19,-0.5 -2,-0.0 2,-0.3 -0.521 52.0-148.3 -86.0 156.7 18.5 39.7 34.3 42 42 A W - 0 0 126 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.835 1.2-149.8-121.6 164.9 17.8 38.2 30.9 43 43 A K E -I 58 0B 129 15,-1.9 15,-3.2 -2,-0.3 2,-0.2 -0.906 28.9-100.6-127.6 152.0 19.1 38.8 27.4 44 44 A P E +I 57 0B 111 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.523 39.5 172.4 -82.3 147.1 17.3 38.4 24.1 45 45 A K E -I 56 0B 70 11,-1.6 11,-2.7 -2,-0.2 2,-0.4 -0.988 21.8-149.1-148.8 146.8 17.7 35.4 21.8 46 46 A M E -I 55 0B 89 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.969 17.7-174.5-110.1 130.2 16.1 34.2 18.7 47 47 A I E -I 54 0B 17 7,-2.2 7,-2.3 -2,-0.4 2,-0.6 -0.966 14.8-143.5-128.0 147.1 16.0 30.4 18.0 48 48 A G E +I 53 0B 43 -2,-0.4 5,-0.3 5,-0.2 2,-0.1 -0.916 25.5 168.7-111.4 113.9 14.7 28.7 14.9 49 49 A G E > -I 52 0B 20 3,-2.7 3,-0.9 -2,-0.6 102,-0.1 -0.280 55.7 -63.9-109.2-157.3 12.8 25.4 15.2 50 50 A I T 3 S+ 0 0 30 1,-0.2 101,-0.2 -2,-0.1 3,-0.1 0.835 133.3 37.2 -58.3 -36.0 10.7 23.3 12.9 51 51 A G T 3 S- 0 0 28 99,-2.2 2,-0.3 1,-0.3 -1,-0.2 0.529 123.4 -80.2 -99.6 -2.6 8.1 25.9 12.4 52 52 A G E < -I 49 0B 29 -3,-0.9 -3,-2.7 98,-0.6 -1,-0.3 -0.849 63.9 -36.2 134.1-170.0 10.2 29.1 12.3 53 53 A F E -I 48 0B 151 -5,-0.3 2,-0.3 -2,-0.3 -5,-0.2 -0.646 46.4-176.2 -96.1 145.7 11.9 31.5 14.7 54 54 A I E -I 47 0B 27 -7,-2.3 -7,-2.2 -2,-0.3 2,-0.4 -0.946 27.2-114.8-134.1 155.3 10.8 32.7 18.1 55 55 A K E +I 46 0B 174 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.768 37.8 177.5 -86.5 133.7 12.0 35.2 20.7 56 56 A V E -I 45 0B 6 -11,-2.7 -11,-1.6 -2,-0.4 2,-0.5 -0.881 30.7-113.8-134.0 161.6 13.0 33.7 24.0 57 57 A R E -IJ 44 77B 50 20,-2.7 20,-2.5 -2,-0.3 2,-0.6 -0.893 26.9-146.7 -98.4 126.5 14.5 35.1 27.2 58 58 A Q E -IJ 43 76B 41 -15,-3.2 -15,-1.9 -2,-0.5 2,-0.5 -0.846 15.5-176.4 -99.3 118.7 18.1 34.0 28.0 59 59 A Y E - J 0 75B 16 16,-2.7 16,-2.6 -2,-0.6 3,-0.3 -0.944 16.1-147.7-110.0 127.7 18.9 33.5 31.7 60 60 A D E + 0 0 73 -19,-0.5 14,-0.2 -2,-0.5 13,-0.1 -0.676 65.6 13.4-100.9 154.9 22.6 32.6 32.4 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.852 77.3 165.8 55.8 47.1 24.1 30.4 35.2 62 62 A I E - J 0 73B 14 11,-2.7 11,-2.3 -3,-0.3 2,-0.5 -0.763 37.2-124.4 -93.9 136.0 20.9 28.9 36.4 63 63 A I E + J 0 72B 100 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.700 38.6 168.9 -84.0 127.3 21.0 25.9 38.6 64 64 A I E -EJ 15 71B 0 7,-2.6 7,-2.3 -2,-0.5 2,-0.5 -1.000 26.3-147.5-140.1 134.3 19.0 23.0 37.2 65 65 A E E -EJ 14 70B 74 -51,-2.5 -51,-2.1 -2,-0.3 2,-0.5 -0.906 15.0-166.6-100.6 133.7 18.8 19.3 38.3 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.3 -2,-0.5 -53,-0.2 -0.963 72.1 -27.5-125.1 109.2 18.2 16.9 35.4 67 67 A A T 3 S- 0 0 39 -55,-2.5 -54,-0.1 -2,-0.5 -1,-0.1 0.863 129.1 -47.7 56.1 32.9 17.2 13.3 36.3 68 68 A G T 3 S+ 0 0 52 -56,-0.3 2,-0.4 1,-0.2 -1,-0.3 0.399 116.0 116.4 87.8 -1.4 19.1 13.8 39.6 69 69 A H E < - 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0 0 8 -2,-2.1 -45,-0.1 70,-0.1 3,-0.1 -0.734 50.1-130.5 -95.7 143.8 8.0 25.8 23.6 81 81 A P S S+ 0 0 77 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.794 91.3 7.6 -64.7 -25.6 5.5 23.0 23.3 82 82 A V S S- 0 0 53 -50,-0.1 2,-0.3 -59,-0.0 -60,-0.1 -0.947 90.5 -92.2-150.0 151.1 7.5 21.0 25.9 83 83 A N - 0 0 9 -62,-0.5 -60,-2.9 -2,-0.3 2,-0.4 -0.607 48.9-161.2 -66.7 127.0 10.4 21.7 28.2 84 84 A I E -fH 23 32B 15 -52,-3.2 -52,-1.8 -2,-0.3 2,-0.7 -0.958 16.9-152.3-121.9 132.7 13.5 20.6 26.2 85 85 A I E -f 24 0B 0 -62,-2.9 -60,-2.9 -2,-0.4 -57,-0.2 -0.900 27.2-164.5 -98.1 113.5 17.0 19.7 27.6 86 86 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.2 3,-0.7 -0.221 37.3 -83.5 -94.5-176.8 19.5 20.4 24.8 87 87 A R H 3> S+ 0 0 27 -59,-2.9 4,-2.4 -62,-0.3 5,-0.2 0.779 118.0 70.3 -64.0 -28.0 23.1 19.5 24.2 88 88 A D H 3> S+ 0 0 42 -59,-1.1 4,-0.7 1,-0.2 -1,-0.2 0.943 114.3 26.6 -51.9 -50.7 24.4 22.4 26.4 89 89 A L H <> S+ 0 0 1 -3,-0.7 4,-1.4 2,-0.2 -2,-0.2 0.806 113.6 64.4 -90.1 -25.4 23.1 20.6 29.5 90 90 A L H <>S+ 0 0 0 -4,-2.3 5,-2.5 1,-0.2 4,-0.4 0.890 102.9 51.9 -61.8 -37.9 23.2 17.0 28.2 91 91 A T H ><5S+ 0 0 33 -4,-2.4 3,-0.9 1,-0.2 -1,-0.2 0.878 104.6 56.6 -64.0 -35.1 27.0 17.4 28.0 92 92 A Q H 3<5S+ 0 0 97 -4,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.829 108.7 45.7 -64.9 -33.0 27.1 18.7 31.6 93 93 A I T 3<5S- 0 0 11 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.418 118.9-112.2 -94.7 4.7 25.4 15.5 32.8 94 94 A G T < 5 + 0 0 48 -3,-0.9 2,-0.2 -4,-0.4 -3,-0.2 0.686 55.2 168.9 78.8 28.5 27.7 13.3 30.7 95 95 A A < + 0 0 4 -5,-2.5 10,-0.4 -6,-0.1 2,-0.3 -0.515 7.2 175.9 -78.1 139.9 25.1 12.1 28.2 96 96 A T E -B 198 0A 17 102,-2.1 102,-2.8 -2,-0.2 2,-0.4 -0.924 29.1-122.2-134.1 157.5 26.1 10.3 25.1 97 97 A L E -BC 197 103A 1 6,-2.3 6,-3.5 -2,-0.3 2,-0.4 -0.865 33.7-172.5 -98.1 136.6 24.3 8.6 22.2 98 98 A N E BC 196 102A 29 98,-2.6 98,-2.3 -2,-0.4 4,-0.2 -0.992 360.0 360.0-134.2 136.4 25.2 4.9 21.7 99 99 A F 0 0 59 2,-2.1 3,-0.1 -2,-0.4 -1,-0.1 0.347 360.0 360.0-148.8 360.0 24.4 2.3 19.0 100 !* 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 90 0, 0.0 -2,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 160.5 29.7 4.0 18.3 102 2 B Q E -C 98 0A 129 -4,-0.2 2,-0.6 -3,-0.1 -4,-0.2 -0.972 360.0-162.0-110.1 116.1 29.5 6.3 21.2 103 3 B I E -C 97 0A 33 -6,-3.5 -6,-2.3 -2,-0.5 2,-0.1 -0.885 4.2-150.2-107.0 120.2 28.7 9.8 20.1 104 4 B T - 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