==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-DEC-12 4I8Z . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR R.S.YEDIDI,I.PALMER,D.DAS,P.T.WINGFIELD,A.K.GHOSH,H.MITSUYA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9909.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 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 . 21 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.6 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 2 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 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 81 0, 0.0 198,-2.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 152.6 -39.8 8.7 1.8 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.885 360.0-161.6 -88.7 135.2 -39.4 6.2 -1.0 3 3 A I E -A 197 0A 32 194,-3.8 194,-3.0 -2,-0.5 2,-0.1 -0.963 4.5-152.7-123.8 118.4 -36.0 6.7 -2.8 4 4 A T - 0 0 74 -2,-0.5 3,-0.4 192,-0.2 192,-0.1 -0.405 18.4-128.2 -82.8 170.9 -35.3 5.4 -6.3 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.190 75.6 107.9-116.0 22.7 -31.7 4.6 -7.3 6 6 A W S S+ 0 0 167 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.741 92.9 27.6 -70.8 -23.5 -31.2 6.4 -10.6 7 7 A Q S S- 0 0 153 -3,-0.4 0, 0.0 3,-0.0 0, 0.0 -0.842 111.1 -73.8-126.2 167.7 -28.9 8.8 -8.6 8 8 A R - 0 0 103 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.428 46.6-119.6 -61.0 139.8 -26.9 8.2 -5.4 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.506 49.1 169.5 -85.0 72.1 -29.2 8.0 -2.4 10 10 A L E +D 23 0B 84 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.703 7.1 178.6 -86.1 133.3 -27.6 11.1 -0.6 11 11 A V E -D 22 0B 7 11,-2.9 11,-2.4 -2,-0.4 2,-0.4 -0.882 31.2-108.7-131.7 162.5 -29.4 12.4 2.4 12 12 A T E -D 21 0B 77 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.766 36.8-172.7 -90.3 135.7 -28.7 15.3 4.9 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.4 -2,-0.4 2,-0.5 -0.893 17.5-148.1-124.1 156.1 -27.6 14.2 8.4 14 14 A K E +DE 19 65B 93 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.999 30.3 159.5-124.2 122.6 -27.1 16.2 11.6 15 15 A I E > +DE 18 64B 2 3,-2.6 3,-2.1 -2,-0.5 49,-0.1 -0.979 63.8 0.1-147.2 131.8 -24.4 14.8 13.8 16 16 A G T 3 S- 0 0 37 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.861 129.4 -60.0 59.0 34.4 -22.3 16.4 16.6 17 17 A G T 3 S+ 0 0 66 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.441 116.5 113.1 74.2 2.3 -24.2 19.6 15.9 18 18 A Q E < -D 15 0B 60 -3,-2.1 -3,-2.6 2,-0.0 2,-0.4 -0.819 63.2-131.2-111.0 147.9 -22.9 19.6 12.3 19 19 A L E +D 14 0B 131 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.818 36.6 157.9 -99.0 134.5 -24.7 19.2 9.0 20 20 A K E -D 13 0B 41 -7,-2.4 -7,-3.1 -2,-0.4 2,-0.4 -0.917 37.1-119.7-145.1 164.3 -23.4 16.8 6.4 21 21 A E E +D 12 0B 126 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.918 34.0 176.4-107.1 142.9 -24.4 14.7 3.4 22 22 A A E -D 11 0B 1 -11,-2.4 -11,-2.9 -2,-0.4 2,-0.4 -0.967 29.2-113.1-144.6 158.6 -24.1 10.9 3.5 23 23 A L E -Df 10 84B 3 60,-2.8 62,-3.4 -2,-0.3 2,-0.7 -0.779 22.8-128.5 -98.1 128.1 -25.0 8.0 1.3 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.4 62,-0.1 -0.694 38.4-174.1 -71.1 112.8 -27.7 5.5 2.4 25 25 A D > - 0 0 16 60,-2.6 3,-1.7 -2,-0.7 62,-0.3 -0.851 27.9-179.6-127.9 99.4 -25.6 2.4 1.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.679 84.9 64.9 -74.0 -13.0 -27.2 -1.1 2.2 27 27 A G T 3 S+ 0 0 19 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.471 87.9 82.5 -84.5 -3.2 -23.8 -2.6 1.4 28 28 A A < - 0 0 17 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.895 60.3-161.1-105.4 129.0 -22.2 -1.2 4.6 29 29 A D S S+ 0 0 57 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.882 79.7 25.4 -68.8 -38.6 -22.6 -3.0 7.9 30 30 A D S S- 0 0 67 57,-0.2 2,-0.3 56,-0.2 57,-0.2 -0.781 87.9 -99.0-129.3 165.1 -21.7 0.1 9.9 31 31 A T E -g 75 0B 0 43,-0.7 45,-2.4 -2,-0.3 2,-0.4 -0.696 35.2-172.0 -92.0 134.7 -21.7 3.8 9.5 32 32 A V E -gH 76 84B 6 52,-2.0 52,-2.9 -2,-0.3 2,-0.3 -0.983 1.3-171.1-133.9 121.9 -18.4 5.5 8.5 33 33 A L E -g 77 0B 0 43,-3.2 45,-2.9 -2,-0.4 47,-0.2 -0.873 27.5-107.2-117.0 148.8 -17.9 9.2 8.4 34 34 A E - 0 0 78 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.113 66.7 -58.8 -62.1 164.7 -15.0 11.3 7.1 35 35 A E S S+ 0 0 119 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.180 78.1 147.0 -49.6 126.4 -12.8 13.0 9.6 36 36 A M - 0 0 9 -3,-0.2 2,-0.6 2,-0.0 -3,-0.1 -0.963 52.8 -91.8-156.0 162.4 -14.9 15.3 11.8 37 37 A S + 0 0 87 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.743 45.0 179.4 -82.6 119.9 -14.9 16.5 15.4 38 38 A L - 0 0 16 -2,-0.6 -2,-0.0 1,-0.1 -22,-0.0 -0.986 29.6-130.6-125.9 137.7 -17.1 14.3 17.7 39 39 A P S S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 23,-0.0 0.851 71.9 82.1 -42.9 -59.0 -17.7 14.7 21.5 40 40 A G S S- 0 0 41 1,-0.1 2,-0.3 20,-0.1 -2,-0.1 0.572 81.0-101.0 -52.2-176.3 -17.1 11.2 22.9 41 41 A R - 0 0 204 19,-0.1 19,-0.3 17,-0.0 2,-0.3 -0.603 50.1-161.3 -83.5 169.2 -14.2 9.0 23.9 42 42 A W - 0 0 118 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.951 16.4-132.6-151.2 165.9 -13.4 6.5 21.1 43 43 A K E -I 58 0B 117 15,-1.8 15,-3.7 -2,-0.3 2,-0.2 -0.958 28.3-112.1-124.8 143.6 -11.7 3.1 20.3 44 44 A P E +I 57 0B 106 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.486 44.4 163.9 -74.3 143.1 -9.3 2.2 17.5 45 45 A K E -I 56 0B 98 11,-2.0 11,-2.7 -2,-0.2 2,-0.4 -0.979 31.5-131.0-151.6 160.6 -10.5 -0.2 14.9 46 46 A M E -I 55 0B 104 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.975 20.8-173.6-114.5 132.5 -9.8 -1.4 11.3 47 47 A I E -I 54 0B 28 7,-2.4 7,-2.5 -2,-0.4 2,-0.4 -0.960 9.3-150.0-126.8 141.0 -12.4 -1.7 8.6 48 48 A G E +I 53 0B 62 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.842 22.9 152.7-110.9 144.1 -12.0 -3.2 5.2 49 49 A G E > -I 52 0B 20 3,-3.5 3,-1.5 -2,-0.4 100,-0.1 -0.632 60.0 -39.5-142.3-152.2 -13.6 -2.4 1.9 50 50 A I T 3 S+ 0 0 36 1,-0.3 103,-0.1 -2,-0.2 3,-0.1 0.827 131.7 26.6 -48.5 -49.3 -13.0 -2.6 -1.8 51 51 A G T 3 S- 0 0 27 101,-0.4 2,-0.4 1,-0.2 102,-0.3 0.200 123.9 -74.7-107.9 20.3 -9.4 -1.6 -2.0 52 52 A G E < -I 49 0B 33 -3,-1.5 -3,-3.5 100,-0.2 99,-0.3 -0.949 69.5 -41.9 130.4-141.7 -8.1 -2.6 1.5 53 53 A F E -I 48 0B 125 -2,-0.4 2,-0.3 98,-0.3 -5,-0.2 -0.826 32.6-158.2-129.6 157.7 -8.5 -1.2 4.8 54 54 A I E -I 47 0B 15 -7,-2.5 -7,-2.4 -2,-0.3 2,-0.5 -0.945 26.3-117.2-127.0 156.0 -8.6 2.1 6.8 55 55 A K E -I 46 0B 152 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.798 39.2-177.4 -85.4 130.6 -8.0 2.9 10.5 56 56 A V E -I 45 0B 6 -11,-2.7 -11,-2.0 -2,-0.5 2,-0.5 -0.809 29.6-123.6-124.6 164.2 -11.1 4.4 12.2 57 57 A R E -IJ 44 77B 46 20,-1.9 20,-2.7 -2,-0.3 2,-0.6 -0.941 29.6-141.7-102.0 127.0 -12.1 5.8 15.6 58 58 A Q E -IJ 43 76B 38 -15,-3.7 -15,-1.8 -2,-0.5 2,-0.5 -0.849 18.3-173.9 -95.8 120.5 -15.1 3.9 16.9 59 59 A Y E - J 0 75B 8 16,-2.8 16,-3.0 -2,-0.6 3,-0.3 -0.960 11.4-152.8-113.7 125.9 -17.6 6.1 18.8 60 60 A D E + 0 0 76 -2,-0.5 14,-0.2 -19,-0.3 -19,-0.1 -0.617 67.8 14.0 -98.3 156.6 -20.5 4.3 20.5 61 61 A Q E S+ 0 0 150 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.881 79.6 163.9 49.7 49.2 -24.0 5.6 21.3 62 62 A I E - J 0 73B 15 11,-2.7 11,-2.1 -3,-0.3 2,-0.4 -0.842 35.6-126.7 -95.6 133.5 -23.7 8.6 19.0 63 63 A L E + J 0 72B 80 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.670 30.4 177.6 -79.5 129.3 -26.9 10.5 18.0 64 64 A I E -EJ 15 71B 0 7,-3.0 7,-2.4 -2,-0.4 2,-0.6 -0.991 20.9-153.3-127.7 139.2 -27.6 11.0 14.3 65 65 A E E -EJ 14 70B 51 -51,-2.3 -51,-2.1 -2,-0.4 2,-0.6 -0.975 15.0-167.7-109.2 118.9 -30.6 12.7 12.7 66 66 A I E > S-EJ 13 69B 0 3,-3.1 3,-0.5 -2,-0.6 -53,-0.2 -0.946 76.0 -26.3-114.2 107.1 -30.9 11.2 9.1 67 67 A C T 3 S- 0 0 57 -55,-2.5 -1,-0.2 -2,-0.6 -54,-0.1 0.908 129.7 -47.7 48.3 47.1 -33.5 13.2 7.1 68 68 A G T 3 S+ 0 0 71 -56,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.796 114.9 116.9 67.4 27.4 -35.1 14.2 10.4 69 69 A H E < - 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