==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-FEB-13 4J55 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.-F.WANG,J.AGNISWAMY,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10371.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 69.7 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 . 30 15.2 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 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 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 A P 0 0 94 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 170.1 -5.3 13.2 14.3 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.997 360.0-157.2-116.2 120.7 -6.9 13.0 10.9 3 3 A I E -A 197 0A 31 194,-3.4 194,-2.2 -2,-0.5 2,-0.1 -0.909 3.5-155.6-107.5 116.9 -6.0 9.7 9.3 4 4 A T - 0 0 74 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.397 18.1-131.4 -80.5 168.7 -6.2 9.3 5.5 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.069 71.0 113.2-119.6 27.5 -6.7 5.7 4.3 6 6 A W S S+ 0 0 184 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.752 89.8 24.8 -70.5 -23.7 -4.0 5.3 1.6 7 7 A K S S- 0 0 170 -3,-0.3 0, 0.0 180,-0.0 0, 0.0 -0.845 110.6 -72.0-128.7 167.2 -2.3 2.7 3.9 8 8 A R - 0 0 125 -2,-0.3 2,-1.4 1,-0.1 119,-0.1 -0.425 51.8-121.5 -59.8 132.0 -3.7 0.5 6.7 9 9 A P + 0 0 6 0, 0.0 15,-3.1 0, 0.0 2,-0.3 -0.619 41.2 174.9 -83.9 92.7 -4.5 2.7 9.7 10 10 A F E -D 23 0B 61 -2,-1.4 2,-0.3 13,-0.2 13,-0.2 -0.693 8.2-171.9 -92.0 148.0 -2.4 1.3 12.5 11 11 A V E -D 22 0B 22 11,-2.5 11,-2.3 -2,-0.3 2,-0.4 -0.950 25.2-116.7-133.5 156.5 -2.1 2.8 16.0 12 12 A T E +D 21 0B 92 -2,-0.3 55,-0.5 9,-0.2 2,-0.3 -0.756 37.3 177.4 -88.9 134.7 0.0 2.1 19.0 13 13 A V E -DE 20 66B 3 7,-2.9 7,-3.4 -2,-0.4 2,-0.5 -0.960 26.3-135.9-134.1 157.9 -1.8 1.0 22.1 14 14 A K E +DE 19 65B 103 51,-2.1 51,-2.8 -2,-0.3 2,-0.4 -0.966 33.9 160.8-112.3 124.6 -0.8 -0.1 25.5 15 15 A V E > +DE 18 64B 2 3,-2.7 3,-1.9 -2,-0.5 22,-0.2 -0.991 68.2 5.7-143.3 134.1 -2.6 -3.2 26.8 16 16 A G T 3 S- 0 0 41 47,-0.6 21,-0.1 -2,-0.4 3,-0.1 0.796 130.7 -63.8 65.4 25.4 -1.5 -5.5 29.6 17 17 A G T 3 S+ 0 0 69 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.495 115.6 111.6 69.1 12.1 1.4 -3.0 30.2 18 18 A Q E < S-D 15 0B 90 -3,-1.9 -3,-2.7 19,-0.1 2,-0.5 -0.917 70.9-120.3-117.4 143.2 2.8 -3.8 26.7 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.707 41.8 171.4 -80.0 125.0 3.0 -1.6 23.6 20 20 A K E -D 13 0B 54 -7,-3.4 -7,-2.9 -2,-0.5 2,-0.4 -0.855 28.5-128.7-129.4 162.3 1.1 -3.2 20.8 21 21 A E E +D 12 0B 117 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.933 29.7 175.7-111.8 140.2 0.1 -2.2 17.3 22 22 A A E -D 11 0B 0 -11,-2.3 -11,-2.5 -2,-0.4 2,-0.5 -0.991 30.7-113.0-148.4 152.9 -3.5 -2.6 16.0 23 23 A L E -Df 10 84B 14 60,-2.9 62,-3.1 -2,-0.3 2,-0.7 -0.706 26.5-129.1 -84.4 124.5 -5.6 -1.8 13.0 24 24 A L E - f 0 85B 0 -15,-3.1 2,-0.6 -2,-0.5 62,-0.2 -0.649 36.0-177.9 -71.5 111.9 -8.3 0.8 13.4 25 25 A D > - 0 0 18 60,-2.8 3,-2.0 -2,-0.7 62,-0.3 -0.867 24.6-177.7-127.0 96.2 -11.3 -1.1 11.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.703 87.2 60.9 -71.4 -13.1 -14.6 0.6 11.7 27 27 A G T 3 S+ 0 0 22 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.432 88.6 87.6 -88.9 4.9 -16.1 -2.7 10.3 28 28 A A < - 0 0 15 -3,-2.0 59,-2.9 57,-0.2 60,-0.2 -0.890 58.7-164.0-103.6 128.1 -15.2 -4.5 13.5 29 29 A D S S+ 0 0 57 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.823 76.3 38.7 -72.0 -30.7 -17.7 -4.5 16.4 30 30 A N S S- 0 0 45 57,-0.2 2,-0.4 58,-0.1 57,-0.1 -0.748 80.4-115.5-126.1 157.3 -15.1 -5.7 18.9 31 31 A T - 0 0 0 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.855 36.0-174.3 -98.2 129.9 -11.4 -5.2 19.7 32 32 A I E +gH 76 84B 6 52,-2.0 52,-2.8 -2,-0.4 2,-0.3 -0.992 7.8 179.0-137.1 127.7 -9.3 -8.4 19.3 33 33 A F E -g 77 0B 0 43,-2.5 45,-2.4 -2,-0.4 2,-0.3 -0.908 17.4-143.2-119.8 155.5 -5.7 -9.1 20.1 34 34 A E S S+ 0 0 81 -2,-0.3 49,-0.1 43,-0.2 43,-0.0 -0.881 77.6 11.5-109.0 148.7 -3.4 -12.1 19.7 35 35 A D S S+ 0 0 115 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.944 89.7 127.3 56.5 58.2 -0.7 -13.0 22.3 36 36 A I - 0 0 11 -3,-0.2 2,-0.7 2,-0.0 -1,-0.2 -0.971 54.1-126.1-142.4 164.8 -1.5 -10.7 25.2 37 37 A N - 0 0 122 -2,-0.3 -19,-0.1 -22,-0.2 0, 0.0 -0.882 27.5-176.4-116.1 109.4 -2.0 -10.9 28.9 38 38 A L - 0 0 21 -2,-0.7 2,-0.2 2,-0.1 4,-0.0 -0.657 25.3-111.0-102.2 157.0 -5.2 -9.3 30.4 39 39 A P S S+ 0 0 73 0, 0.0 -1,-0.0 0, 0.0 2,-0.0 -0.570 71.3 7.7 -82.8 152.3 -6.3 -8.9 34.0 40 40 A G S S- 0 0 67 -2,-0.2 2,-0.2 19,-0.1 -2,-0.1 -0.169 97.8 -28.5 85.7-166.6 -9.2 -10.8 35.6 41 41 A R - 0 0 232 19,-0.1 19,-0.5 -2,-0.0 2,-0.3 -0.520 51.7-155.7 -87.7 154.3 -11.5 -13.5 34.4 42 42 A W E -I 59 0B 112 -2,-0.2 17,-0.2 17,-0.2 34,-0.0 -0.839 2.8-152.0-124.3 163.3 -12.5 -14.3 30.9 43 43 A K E -I 58 0B 112 15,-1.9 15,-3.4 -2,-0.3 2,-0.1 -0.975 30.7-102.2-130.5 149.7 -15.4 -16.1 29.2 44 44 A P E +I 57 0B 105 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.464 43.8 171.7 -71.9 145.1 -15.5 -17.9 25.9 45 45 A K E -I 56 0B 74 11,-2.1 11,-3.2 -2,-0.1 2,-0.4 -0.972 23.6-142.2-146.3 152.5 -17.0 -16.2 22.9 46 46 A M E -I 55 0B 95 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.962 14.6-162.6-116.7 140.3 -17.3 -16.9 19.2 47 47 A V E -I 54 0B 12 7,-2.3 7,-2.4 -2,-0.4 2,-0.6 -0.966 11.3-140.7-122.4 141.0 -17.0 -14.1 16.6 48 48 A G E +I 53 0B 52 -2,-0.4 5,-0.2 5,-0.2 2,-0.1 -0.898 26.8 172.8-105.8 117.2 -18.1 -14.4 13.0 49 49 A G - 0 0 22 3,-2.8 3,-0.3 -2,-0.6 102,-0.1 -0.230 53.6 -71.1-103.6-165.0 -15.9 -12.7 10.3 50 50 A I S S+ 0 0 42 1,-0.2 101,-0.2 -2,-0.1 3,-0.1 0.802 130.2 33.4 -63.4 -24.5 -15.9 -12.7 6.6 51 51 A G S S- 0 0 32 99,-2.1 2,-0.3 1,-0.3 102,-0.3 0.577 124.4 -65.0-109.5 -10.7 -14.7 -16.4 6.3 52 52 A G S S- 0 0 26 98,-0.7 -3,-2.8 -3,-0.3 -1,-0.3 -0.983 72.5 -34.2 150.7-160.7 -16.3 -18.1 9.3 53 53 A F E -I 48 0B 150 -2,-0.3 2,-0.4 98,-0.3 -5,-0.2 -0.600 39.8-156.7-104.0 154.6 -16.2 -18.2 13.1 54 54 A L E -I 47 0B 25 -7,-2.4 -7,-2.3 -2,-0.2 2,-0.4 -0.996 15.4-133.7-131.3 127.1 -13.3 -17.6 15.5 55 55 A K E +I 46 0B 167 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.693 37.7 166.8 -79.9 127.8 -13.0 -18.8 19.1 56 56 A V E -I 45 0B 10 -11,-3.2 -11,-2.1 -2,-0.4 2,-0.5 -0.894 38.2-116.0-135.0 167.6 -11.9 -16.1 21.5 57 57 A R E -IJ 44 77B 117 20,-2.7 20,-2.5 -2,-0.3 2,-0.6 -0.934 28.9-146.5-100.4 128.7 -11.6 -15.3 25.2 58 58 A E E -IJ 43 76B 30 -15,-3.4 -15,-1.9 -2,-0.5 2,-0.5 -0.871 12.8-171.6 -97.1 121.9 -13.6 -12.3 26.3 59 59 A Y E -IJ 42 75B 20 16,-2.7 16,-2.5 -2,-0.6 3,-0.4 -0.964 13.8-153.3-112.1 115.7 -12.2 -10.1 29.0 60 60 A D E + 0 0 64 -2,-0.5 14,-0.2 -19,-0.5 -19,-0.1 -0.589 66.5 9.8 -90.4 153.8 -14.7 -7.5 30.3 61 61 A Q E S+ 0 0 145 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.860 84.3 146.4 48.1 55.3 -13.8 -4.1 31.9 62 62 A V E - J 0 73B 2 11,-3.0 11,-2.3 -3,-0.4 2,-0.3 -0.863 47.0-107.1-115.8 152.3 -10.0 -4.1 31.1 63 63 A P E - J 0 72B 51 0, 0.0 -47,-0.6 0, 0.0 2,-0.4 -0.575 29.1-180.0 -84.9 141.3 -7.9 -1.0 30.3 64 64 A I E -EJ 15 71B 2 7,-2.1 7,-3.2 -2,-0.3 2,-0.7 -0.993 20.3-144.7-128.9 130.7 -6.4 -0.0 26.9 65 65 A E E +EJ 14 70B 76 -51,-2.8 -51,-2.1 -2,-0.4 2,-0.4 -0.867 36.8 157.2 -99.0 119.9 -4.3 3.1 26.6 66 66 A I E > -EJ 13 69B 2 3,-2.3 3,-2.4 -2,-0.7 -53,-0.1 -0.990 59.9 -2.1-148.7 136.8 -5.1 4.5 23.2 67 67 A A T 3 S- 0 0 55 -55,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.803 128.8 -58.5 48.9 36.3 -4.9 8.0 21.7 68 68 A G T 3 S+ 0 0 75 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.603 116.5 111.0 74.4 11.0 -3.6 9.2 25.1 69 69 A H E < - J 0 66B 100 -3,-2.4 -3,-2.3 2,-0.0 2,-0.8 -0.928 69.3-127.2-118.4 145.3 -6.8 8.0 26.8 70 70 A K E - J 0 65B 114 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.2 -0.744 30.8-171.7 -80.2 113.8 -7.5 5.2 29.3 71 71 A V E - J 0 64B 6 -7,-3.2 -7,-2.1 -2,-0.8 2,-0.5 -0.936 5.6-163.6-106.1 122.6 -10.4 3.2 27.8 72 72 A I E + J 0 63B 71 -2,-0.6 2,-0.3 -9,-0.2 -11,-0.1 -0.894 41.0 95.6-104.8 128.9 -11.9 0.5 30.0 73 73 A G E S- J 0 62B 20 -11,-2.3 -11,-3.0 -2,-0.5 2,-0.3 -0.954 70.5 -30.8 178.3-167.3 -14.0 -2.0 28.2 74 74 A T E - 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