==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-JAN-12 3VFA . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 LW . 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) . 10196.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 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 . 73 36.9 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 . 21 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 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 1 3 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 88 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 164.3 -0.3 39.3 17.9 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.977 360.0-162.1-115.4 131.9 -0.2 36.9 20.9 3 3 A I E -A 197 0A 34 194,-3.0 194,-2.3 -2,-0.5 2,-0.1 -0.960 7.4-148.6-123.1 122.3 0.5 33.3 20.1 4 4 A T - 0 0 74 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.396 16.5-132.7 -78.8 167.4 -0.3 30.4 22.3 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.112 73.8 109.0-116.5 22.7 2.0 27.4 22.1 6 6 A W S S+ 0 0 179 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.817 92.0 26.9 -62.4 -31.8 -0.5 24.5 21.9 7 7 A K S S- 0 0 167 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.804 111.1 -71.5-121.2 165.2 0.5 24.1 18.3 8 8 A R - 0 0 140 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.368 48.9-118.6 -56.9 134.3 3.7 25.0 16.4 9 9 A P + 0 0 5 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.472 49.8 169.9 -80.7 75.7 4.1 28.8 16.0 10 10 A L E +D 23 0B 89 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.738 7.3 173.8 -91.0 133.9 4.0 28.9 12.2 11 11 A V E -D 22 0B 18 11,-2.9 11,-2.7 -2,-0.4 2,-0.4 -0.917 34.8-105.2-134.3 161.5 3.8 32.1 10.3 12 12 A T E -D 21 0B 72 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.701 39.8-176.5 -81.9 133.3 3.9 33.1 6.6 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.0 -2,-0.4 2,-0.5 -0.883 19.7-142.3-123.4 159.2 7.1 34.8 5.6 14 14 A K E +DE 19 65B 93 51,-2.2 51,-2.3 -2,-0.3 2,-0.3 -0.992 30.4 159.9-125.0 126.4 8.3 36.4 2.3 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-2.4 -2,-0.5 49,-0.1 -0.994 66.0 -0.4-146.4 133.0 11.9 36.0 1.3 16 16 A G T 3 S- 0 0 44 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.783 129.8 -58.8 58.4 25.1 13.6 36.3 -2.0 17 17 A G T 3 S+ 0 0 65 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.436 115.8 117.1 84.6 1.4 10.2 37.1 -3.5 18 18 A Q E < -D 15 0B 84 -3,-2.4 -3,-2.3 2,-0.0 2,-0.4 -0.840 62.2-135.0-110.6 140.0 8.9 33.8 -2.3 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.820 36.9 161.4 -90.1 133.1 6.1 33.0 0.2 20 20 A K E -D 13 0B 43 -7,-2.0 -7,-3.0 -2,-0.4 2,-0.4 -0.912 38.0-115.8-142.7 163.7 7.0 30.3 2.7 21 21 A E E +D 12 0B 95 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.853 37.4 179.3 -99.6 144.6 5.9 29.0 6.1 22 22 A A E -D 11 0B 1 -11,-2.7 -11,-2.9 -2,-0.4 2,-0.4 -0.993 27.9-117.7-150.4 152.2 8.3 29.3 9.0 23 23 A L E -Df 10 84B 15 60,-2.7 62,-3.3 -2,-0.3 2,-0.8 -0.729 22.4-132.8 -85.1 127.0 8.6 28.5 12.7 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.745 36.5-172.3 -78.4 111.2 9.1 31.4 15.2 25 25 A D > + 0 0 14 60,-2.9 3,-1.7 -2,-0.8 62,-0.3 -0.830 30.3 179.0-127.4 97.4 11.9 29.8 17.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.706 86.2 61.6 -66.6 -18.3 13.2 31.3 20.4 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.427 88.6 87.1 -87.4 0.9 15.7 28.4 20.7 28 28 A A < - 0 0 18 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.902 57.2-165.6-105.9 122.5 17.4 29.3 17.4 29 29 A D S S+ 0 0 56 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.885 77.7 33.0 -67.4 -39.6 20.2 31.8 17.5 30 30 A D S S- 0 0 53 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.756 85.6-107.6-117.4 157.7 20.1 32.2 13.7 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.8 -2,-0.3 2,-0.4 -0.761 35.8-170.5 -88.5 128.3 17.4 32.1 10.9 32 32 A V E -gH 76 84B 5 52,-2.0 52,-2.9 -2,-0.4 2,-0.4 -0.989 2.6-172.0-130.3 121.8 17.7 29.0 8.8 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.3 -2,-0.4 47,-0.2 -0.878 29.9-102.8-115.3 143.4 15.8 28.5 5.6 34 34 A E - 0 0 85 -2,-0.4 -1,-0.0 43,-0.2 49,-0.0 -0.266 67.8 -57.1 -59.6 155.3 15.5 25.4 3.4 35 35 A E S S+ 0 0 130 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.055 80.9 128.8 -47.9 126.6 17.5 25.3 0.2 36 36 A M - 0 0 20 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.930 56.4 -95.4-163.5 166.2 16.8 28.2 -2.1 37 37 A S - 0 0 94 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.777 35.4-176.9 -93.0 142.6 18.8 30.9 -4.0 38 38 A L - 0 0 15 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.936 30.2-102.1-129.9 153.4 19.3 34.4 -2.6 39 39 A P S S+ 0 0 101 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.406 74.9 18.4 -75.1 154.1 21.0 37.3 -4.2 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.241 95.9 -23.2 88.7-169.1 24.5 38.4 -3.4 41 41 A R - 0 0 231 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.367 53.9-177.2 -77.7 154.9 27.5 37.0 -1.8 42 42 A W - 0 0 128 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.973 12.4-153.0-146.5 161.9 27.6 34.2 0.7 43 43 A K E -I 58 0B 122 15,-1.5 15,-3.1 -2,-0.3 2,-0.1 -0.962 29.8-102.1-134.9 148.8 30.1 32.3 2.9 44 44 A P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.369 40.9 173.6 -74.9 151.5 30.0 28.8 4.2 45 45 A K E -I 56 0B 74 11,-2.0 11,-3.3 -2,-0.1 2,-0.4 -0.987 24.8-138.3-151.6 151.3 29.1 28.0 7.8 46 46 A M E -I 55 0B 114 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.977 21.2-175.8-113.4 131.7 28.5 25.0 10.0 47 47 A I E -I 54 0B 23 7,-2.4 7,-2.5 -2,-0.4 2,-0.4 -0.955 7.6-155.6-130.0 146.0 25.6 25.0 12.5 48 48 A G E +I 53 0B 41 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.910 23.7 138.4-127.0 150.6 24.7 22.3 15.0 49 49 A G E > -I 52 0B 19 3,-2.3 3,-2.3 -2,-0.4 2,-0.1 -0.725 63.9 -22.4-156.3-154.3 21.8 21.1 16.9 50 50 A I T 3 S+ 0 0 22 1,-0.3 101,-2.0 -2,-0.2 102,-0.5 -0.418 133.5 25.7 -64.7 137.7 20.2 17.9 17.9 51 51 A G T 3 S- 0 0 32 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.328 123.1 -90.6 95.3 -18.6 21.4 15.3 15.6 52 52 A G E < -I 49 0B 27 -3,-2.3 -3,-2.3 100,-0.1 2,-0.3 -0.783 63.3 -24.6 111.5-158.3 24.6 17.2 14.8 53 53 A F E -I 48 0B 137 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.703 38.5-166.0-106.0 154.2 25.8 19.7 12.3 54 54 A I E -I 47 0B 20 -7,-2.5 -7,-2.4 -2,-0.3 2,-0.4 -0.941 25.3-119.2-128.5 152.5 24.8 20.9 8.8 55 55 A K E +I 46 0B 148 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.787 39.0 177.2 -88.2 132.8 26.7 23.0 6.3 56 56 A V E -I 45 0B 3 -11,-3.3 -11,-2.0 -2,-0.4 2,-0.5 -0.860 31.9-116.4-129.3 165.5 24.8 26.2 5.3 57 57 A R E -IJ 44 77B 49 20,-2.7 20,-2.4 -2,-0.3 2,-0.6 -0.927 27.9-143.6-101.0 129.5 25.3 29.3 3.1 58 58 A Q E -IJ 43 76B 36 -15,-3.1 -15,-1.5 -2,-0.5 2,-0.5 -0.859 18.0-175.2 -96.0 113.9 25.5 32.5 5.1 59 59 A Y E - J 0 75B 8 16,-2.7 16,-2.5 -2,-0.6 3,-0.3 -0.951 12.3-148.4-108.4 127.9 23.8 35.5 3.3 60 60 A D E + 0 0 87 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.586 68.0 16.3 -94.6 158.2 24.1 38.9 5.0 61 61 A Q E S+ 0 0 162 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.901 76.7 159.9 54.2 54.9 21.6 41.8 4.8 62 62 A I E - J 0 73B 18 11,-2.8 11,-2.1 -3,-0.3 2,-0.4 -0.864 33.5-137.4-104.7 133.6 18.6 39.9 3.6 63 63 A I E - J 0 72B 98 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.774 22.2-177.8 -91.8 134.6 15.1 41.3 4.1 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.8 -2,-0.4 2,-0.6 -0.945 22.9-140.0-121.9 149.5 12.4 39.0 5.2 65 65 A E E -EJ 14 70B 81 -51,-2.3 -51,-2.2 -2,-0.4 2,-0.6 -0.986 22.1-164.5-102.9 117.2 8.7 39.9 5.8 66 66 A I E > -EJ 13 69B 0 3,-3.7 3,-1.4 -2,-0.6 -53,-0.2 -0.956 70.0 -34.3-112.4 109.2 7.6 38.1 9.0 67 67 A A T 3 S- 0 0 43 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.860 128.3 -42.9 44.3 45.4 3.8 37.9 9.4 68 68 A G T 3 S+ 0 0 57 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.579 118.8 110.5 80.5 13.7 3.7 41.4 7.8 69 69 A H E < - J 0 66B 68 -3,-1.4 -3,-3.7 2,-0.0 2,-0.3 -0.968 62.8-136.6-116.3 125.0 6.6 42.9 9.7 70 70 A K E + J 0 65B 172 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.571 28.1 171.2 -82.3 142.9 9.8 43.6 7.7 71 71 A A E - 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