==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 30-OCT-02 1N49 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.PRABU-JEYABALAN,E.A.NALIVAIKA,N.M.KING,C.A.SCHIFFER . 396 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17993.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 136 34.3 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 . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 57 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 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 4 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 PARALLEL BRIDGES PER LADDER . 7 3 5 0 1 6 4 1 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 2 0 0 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 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 0 105 0, 0.0 198,-2.9 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 126.1 16.3 21.9 37.8 2 2 A Q E -A 198 0A 135 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.962 360.0-154.3-110.7 117.6 12.5 21.7 37.3 3 3 A I E -A 197 0A 21 194,-4.9 194,-3.2 -2,-0.6 2,-0.1 -0.857 0.9-151.4-103.4 122.8 11.7 19.5 34.3 4 4 A T - 0 0 91 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.457 9.9-142.9 -79.1 162.3 8.5 19.9 32.4 5 5 A L S S+ 0 0 3 190,-0.5 186,-0.2 1,-0.1 185,-0.1 0.325 74.6 102.5-110.7 7.3 7.1 16.9 30.7 6 6 A W S S+ 0 0 221 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.738 92.3 28.7 -62.2 -21.0 5.8 18.6 27.5 7 7 A K S S- 0 0 133 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.918 110.3 -67.5-135.9 162.4 8.8 17.3 25.7 8 8 A R - 0 0 118 -2,-0.3 2,-1.7 1,-0.2 119,-0.1 -0.195 47.1-127.5 -45.9 132.9 11.2 14.3 26.0 9 9 A P + 0 0 14 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.475 48.3 165.1 -86.6 66.7 13.1 14.7 29.3 10 10 A L E +D 23 0B 55 -2,-1.7 2,-0.3 13,-0.2 13,-0.2 -0.625 9.9 175.1 -86.3 142.0 16.5 14.3 27.5 11 11 A V E -D 22 0B 21 11,-2.5 11,-2.2 -2,-0.3 2,-0.3 -0.984 34.6-104.5-145.0 152.2 19.7 15.2 29.3 12 12 A T E -D 21 0B 86 -2,-0.3 55,-1.1 9,-0.2 2,-0.4 -0.629 36.5-169.3 -79.2 132.8 23.4 15.0 28.5 13 13 A I E -DE 20 66B 1 7,-3.4 7,-2.5 -2,-0.3 2,-0.6 -0.966 13.2-151.0-123.7 139.5 25.2 12.2 30.4 14 14 A R E +DE 19 65B 45 51,-2.0 51,-2.9 -2,-0.4 2,-0.4 -0.956 24.3 171.1-111.6 119.0 29.0 11.7 30.6 15 15 A I E > -DE 18 64B 5 3,-3.5 3,-3.7 -2,-0.6 2,-2.4 -0.994 63.6 -24.9-131.8 137.2 29.9 8.0 31.0 16 16 A G T 3 S- 0 0 71 47,-0.7 22,-0.1 -2,-0.4 -2,-0.1 -0.423 129.9 -42.6 64.3 -83.1 33.4 6.5 30.8 17 17 A G T 3 S+ 0 0 87 -2,-2.4 2,-0.4 0, 0.0 -1,-0.3 0.140 118.8 102.4-158.3 9.7 34.6 9.3 28.6 18 18 A Q E < -D 15 0B 50 -3,-3.7 -3,-3.5 2,-0.0 2,-0.6 -0.855 55.0-152.9-108.3 137.4 31.6 9.6 26.3 19 19 A L E +D 14 0B 69 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.2 -0.935 31.0 154.2-111.0 113.1 28.9 12.3 26.5 20 20 A K E -D 13 0B 98 -7,-2.5 -7,-3.4 -2,-0.6 2,-0.4 -0.840 43.2 -97.6-132.8 170.9 25.5 11.2 25.1 21 21 A E E +D 12 0B 96 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.737 40.7 172.2 -92.9 137.2 21.8 12.0 25.4 22 22 A A E -D 11 0B 0 -11,-2.2 -11,-2.5 -2,-0.4 2,-0.4 -0.960 31.4-112.7-141.6 156.9 19.6 9.8 27.6 23 23 A L E -Df 10 84B 16 60,-2.4 62,-2.7 -2,-0.3 2,-1.2 -0.769 21.6-129.2 -94.6 130.3 16.0 10.0 28.8 24 24 A L E - f 0 85B 3 -15,-2.6 2,-0.7 -2,-0.4 62,-0.1 -0.694 40.5-173.3 -78.7 103.5 15.2 10.6 32.5 25 25 A N > + 0 0 11 60,-2.4 3,-1.2 -2,-1.2 62,-0.3 -0.836 30.7 175.2-114.2 101.4 12.8 7.6 32.7 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.550 82.1 67.9 -76.9 -5.8 10.8 7.0 35.9 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.4 96,-0.1 -1,-0.3 0.224 88.7 82.1 -96.5 13.8 9.0 4.1 34.1 28 28 A A < - 0 0 14 -3,-1.2 59,-3.2 57,-0.2 60,-0.2 -0.981 59.9-161.7-123.9 128.5 12.2 2.1 34.1 29 29 A D S S+ 0 0 57 -2,-0.4 59,-1.0 57,-0.2 2,-0.2 0.862 82.0 34.1 -70.5 -36.8 13.6 0.0 36.9 30 30 A D S S- 0 0 54 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.714 82.2-110.1-121.6 168.8 17.0 0.1 35.3 31 31 A T - 0 0 1 43,-0.4 45,-2.2 -2,-0.2 2,-0.4 -0.855 34.8-174.9 -97.8 125.4 19.3 2.2 33.2 32 32 A V E -gH 76 84B 6 52,-1.7 52,-4.6 -2,-0.5 2,-0.3 -0.989 2.4-173.5-126.8 130.4 19.8 1.0 29.7 33 33 A L E -g 77 0B 7 43,-2.4 45,-2.2 -2,-0.4 47,-0.2 -0.864 31.5 -96.2-120.4 156.0 22.2 2.5 27.1 34 34 A E E -g 78 0B 78 -2,-0.3 49,-0.0 43,-0.2 -1,-0.0 -0.363 67.1 -60.0 -70.3 145.8 22.8 1.7 23.4 35 35 A E S S+ 0 0 100 43,-1.1 2,-0.3 45,-0.1 -1,-0.2 0.160 77.2 141.7 -27.3 123.9 25.6 -0.6 22.3 36 36 A M - 0 0 43 -3,-0.1 2,-0.4 2,-0.0 -3,-0.1 -0.974 51.2-100.5-162.5 163.1 29.0 0.6 23.4 37 37 A N + 0 0 152 -2,-0.3 0, 0.0 40,-0.0 0, 0.0 -0.809 39.7 175.6 -97.1 135.3 32.3 -0.6 24.8 38 38 A L - 0 0 19 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.997 28.4-117.4-138.7 140.4 32.9 -0.3 28.5 39 39 A P S S+ 0 0 107 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.363 70.9 47.5 -74.9 158.8 35.8 -1.5 30.7 40 40 A G S S- 0 0 65 19,-0.1 -2,-0.1 -2,-0.1 2,-0.1 -0.451 88.2 -57.6 107.6 177.6 35.2 -4.1 33.4 41 41 A K - 0 0 86 -2,-0.1 19,-0.3 19,-0.1 2,-0.2 -0.281 48.4-170.6 -88.1 178.9 33.5 -7.4 33.9 42 42 A W - 0 0 121 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.833 19.8-139.1-175.4 136.2 29.8 -8.1 33.2 43 43 A K E -I 58 0B 53 15,-1.2 15,-1.9 -2,-0.2 13,-0.0 -0.810 36.6-110.5 -99.7 136.7 27.1 -10.8 33.7 44 44 A P E +I 57 0B 107 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.230 43.6 177.6 -62.0 158.5 24.7 -11.3 30.9 45 45 A K E -I 56 0B 71 11,-1.7 11,-2.8 2,-0.0 2,-0.5 -0.992 28.2-137.4-160.2 158.2 21.0 -10.3 31.5 46 46 A M E -I 55 0B 100 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.975 21.3-176.5-123.1 116.0 17.6 -10.1 29.9 47 47 A I E -I 54 0B 18 7,-1.6 7,-2.5 -2,-0.5 2,-0.3 -0.872 11.9-170.4-110.2 147.9 15.5 -6.9 30.5 48 48 A G E +I 53 0B 36 -2,-0.4 5,-0.3 5,-0.3 2,-0.2 -0.840 22.8 135.1-137.0 173.9 11.9 -6.6 29.1 49 49 A G E > -I 52 0B 33 3,-3.1 3,-2.0 -2,-0.3 2,-0.2 -0.850 67.1 -0.3-177.4-148.1 8.9 -4.4 28.5 50 50 A I T 3 S+ 0 0 30 1,-0.3 101,-1.5 -2,-0.2 102,-0.7 -0.459 131.7 21.9 -63.8 128.7 6.5 -3.7 25.7 51 51 A G T 3 S- 0 0 34 128,-0.3 2,-0.3 100,-0.2 102,-0.3 0.186 124.7 -80.8 99.6 -16.4 7.4 -5.9 22.8 52 52 A G E < -I 49 0B 26 -3,-2.0 -3,-3.1 100,-0.2 99,-0.4 -0.912 63.0 -49.6 125.3-153.9 9.3 -8.4 24.8 53 53 A F E -I 48 0B 123 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.738 41.0-150.5-119.8 167.7 12.9 -8.6 26.3 54 54 A I E -I 47 0B 9 -7,-2.5 -7,-1.6 -2,-0.2 2,-0.5 -0.929 24.3-102.6-138.6 162.0 16.4 -8.0 24.9 55 55 A K E +I 46 0B 135 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.732 45.8 169.8 -89.2 125.2 19.9 -9.2 25.6 56 56 A V E -I 45 0B 7 -11,-2.8 -11,-1.7 -2,-0.5 2,-0.5 -0.959 34.5-122.7-139.4 156.0 22.1 -6.9 27.6 57 57 A R E -IJ 44 77B 40 20,-3.1 20,-2.6 -2,-0.3 2,-0.7 -0.837 27.9-143.6 -95.0 128.0 25.5 -6.8 29.4 58 58 A Q E +IJ 43 76B 44 -15,-1.9 -15,-1.2 -2,-0.5 2,-0.4 -0.834 20.3 178.8 -99.4 118.4 25.3 -5.8 33.0 59 59 A Y E - J 0 75B 9 16,-2.0 16,-3.1 -2,-0.7 3,-0.3 -0.909 14.3-149.4-112.2 142.6 28.1 -3.6 34.4 60 60 A D E + 0 0 86 -2,-0.4 14,-0.2 -19,-0.3 13,-0.1 -0.723 65.7 15.9-114.1 164.3 28.1 -2.5 38.0 61 61 A Q E S+ 0 0 159 -2,-0.3 -1,-0.2 1,-0.2 13,-0.2 0.878 78.8 166.7 43.3 50.1 29.4 0.5 39.9 62 62 A I E - J 0 73B 18 11,-3.5 11,-2.2 -3,-0.3 -1,-0.2 -0.814 38.0-117.5 -95.1 128.1 29.9 2.4 36.6 63 63 A P E - J 0 72B 78 0, 0.0 -47,-0.7 0, 0.0 2,-0.4 -0.447 35.5-175.4 -67.6 135.5 30.5 6.2 36.9 64 64 A V E -EJ 15 71B 7 7,-3.1 7,-1.9 -49,-0.2 2,-0.8 -0.981 18.6-153.7-141.0 128.5 27.7 8.4 35.4 65 65 A E E +EJ 14 70B 37 -51,-2.9 -51,-2.0 -2,-0.4 2,-0.6 -0.848 18.4 172.1-103.7 104.7 27.5 12.1 34.9 66 66 A I E S-E 13 0B 0 3,-2.6 -53,-0.2 -2,-0.8 -2,-0.0 -0.836 72.1 -35.5-115.2 95.1 23.9 13.4 34.7 67 67 A C S S- 0 0 56 -55,-1.1 -1,-0.2 -2,-0.6 3,-0.1 0.994 122.4 -41.5 58.6 70.2 23.7 17.2 34.7 68 68 A G S S+ 0 0 90 1,-0.2 2,-0.5 -3,-0.1 -1,-0.2 0.688 116.7 120.7 53.1 16.1 26.5 18.0 37.0 69 69 A H - 0 0 62 2,-0.0 -3,-2.6 -3,-0.0 2,-0.4 -0.955 54.5-148.2-114.7 127.0 25.3 15.1 39.1 70 70 A K E + J 0 65B 93 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.796 22.1 169.9 -97.0 133.4 27.7 12.2 39.8 71 71 A A E - J 0 64B 6 -7,-1.9 -7,-3.1 -2,-0.4 2,-0.4 -0.972 19.8-159.5-139.4 151.5 26.3 8.7 40.2 72 72 A I E + J 0 63B 121 -2,-0.3 2,-0.3 -9,-0.2 -11,-0.1 -0.972 42.7 103.7-134.9 115.3 27.9 5.3 40.5 73 73 A G E - J 0 62B 13 -11,-2.2 -11,-3.5 -2,-0.4 2,-0.3 -0.907 64.1 -34.5-165.8-164.8 25.8 2.3 39.7 74 74 A T E - 0 0 41 -2,-0.3 2,-0.4 -14,-0.2 -43,-0.4 -0.538 45.0-171.5 -77.3 133.7 24.6 -0.5 37.4 75 75 A V E - J 0 59B 0 -16,-3.1 -16,-2.0 -2,-0.3 2,-0.4 -0.963 10.6-154.1-133.3 115.4 24.5 0.1 33.7 76 76 A L E -gJ 32 58B 0 -45,-2.2 -43,-2.4 -2,-0.4 2,-0.4 -0.749 14.4-162.1 -88.8 130.6 22.9 -2.3 31.3 77 77 A V E +gJ 33 57B 0 -20,-2.6 -20,-3.1 -2,-0.4 -43,-0.2 -0.956 34.5 81.2-117.8 132.6 24.4 -2.1 27.8 78 78 A G E S-g 34 0B 0 -45,-2.2 2,-2.4 -2,-0.4 -43,-1.1 -0.987 80.0 -18.9 172.0-162.1 22.7 -3.4 24.6 79 79 A P + 0 0 19 0, 0.0 -45,-0.1 0, 0.0 -24,-0.1 -0.356 69.0 152.8 -73.8 63.7 20.2 -3.2 21.7 80 80 A T - 0 0 2 -2,-2.4 -45,-0.1 -47,-0.2 124,-0.1 -0.807 47.0-141.6 -97.1 134.0 18.0 -0.6 23.3 81 81 A P S S+ 0 0 37 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.489 88.9 28.9 -70.9 3.4 16.0 1.7 20.9 82 82 A A S S- 0 0 36 68,-0.1 2,-0.6 2,-0.0 -50,-0.1 -0.974 85.0-109.6-162.3 143.0 16.8 4.5 23.3 83 83 A N - 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