==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-FEB-11 3QRS . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR I.LINDEMANN,A.HEINE,G.KLEBE . 197 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9860.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 66.5 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 . 69 35.0 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 . 25 12.7 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 . 7 3.6 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 4 3 0 0 2 1 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 1 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 88 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 176.6 0.8 4.5 -4.8 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.976 360.0-162.4-114.9 126.3 0.4 7.0 -2.0 3 3 A I E -A 197 0A 34 194,-3.0 194,-2.4 -2,-0.5 2,-0.1 -0.936 2.9-153.9-115.8 121.3 -0.7 10.4 -3.0 4 4 A T - 0 0 71 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.366 16.3-129.8 -86.3 173.2 -0.3 13.4 -0.7 5 5 A L S S+ 0 0 1 190,-0.3 186,-0.2 1,-0.2 185,-0.1 0.090 71.1 113.0-119.4 22.8 -2.4 16.5 -0.9 6 6 A W S S+ 0 0 205 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.868 94.8 16.1 -57.8 -39.2 0.1 19.4 -1.0 7 7 A K S S- 0 0 166 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.813 111.9 -64.3-124.0 173.1 -1.2 19.9 -4.6 8 8 A R - 0 0 107 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.335 50.3-120.1 -58.0 131.6 -4.2 18.8 -6.5 9 9 A P + 0 0 5 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.495 47.2 171.6 -78.5 76.9 -4.2 15.0 -6.9 10 10 A L E +D 23 0B 68 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.742 5.6 173.5 -88.9 133.2 -4.2 14.9 -10.7 11 11 A V E -D 22 0B 17 11,-2.9 11,-3.0 -2,-0.4 2,-0.4 -0.889 34.3-106.3-129.3 163.7 -3.7 11.7 -12.7 12 12 A T E -D 21 0B 90 -2,-0.3 55,-1.2 9,-0.2 2,-0.3 -0.774 38.9-174.7 -88.7 134.1 -3.8 10.7 -16.3 13 13 A I E -DE 20 66B 3 7,-3.1 7,-2.2 -2,-0.4 2,-0.5 -0.871 20.5-138.5-123.7 160.0 -6.9 8.7 -17.4 14 14 A K E +DE 19 65B 95 51,-1.9 51,-2.3 -2,-0.3 2,-0.3 -0.988 32.3 159.7-120.2 122.0 -7.9 7.0 -20.6 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.4 -2,-0.5 49,-0.1 -0.993 65.9 -4.8-143.9 133.4 -11.5 7.3 -21.6 16 16 A G T 3 S- 0 0 49 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.795 128.6 -58.3 55.8 28.5 -13.2 6.9 -25.0 17 17 A G T 3 S+ 0 0 60 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.516 116.1 112.2 81.0 6.0 -9.8 6.4 -26.5 18 18 A Q E < -D 15 0B 84 -3,-2.4 -3,-2.5 2,-0.0 2,-0.4 -0.865 63.7-131.8-112.5 146.1 -8.6 9.8 -25.3 19 19 A L E +D 14 0B 129 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.801 35.4 168.7 -91.3 134.5 -6.0 10.7 -22.7 20 20 A K E -D 13 0B 29 -7,-2.2 -7,-3.1 -2,-0.4 2,-0.5 -0.981 35.7-119.8-143.5 155.0 -7.1 13.3 -20.2 21 21 A E E +D 12 0B 122 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.853 39.4 178.4 -93.6 132.0 -5.9 14.7 -16.9 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.9 -2,-0.5 2,-0.4 -0.964 27.1-120.1-140.5 154.4 -8.4 14.2 -14.0 23 23 A L E -Df 10 84B 8 60,-2.8 62,-3.0 -2,-0.3 2,-0.9 -0.771 21.0-130.2 -99.0 127.2 -8.6 15.0 -10.3 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.1 -0.694 38.2-175.5 -76.5 106.4 -9.1 12.2 -7.7 25 25 A D > - 0 0 14 60,-2.4 3,-1.5 -2,-0.9 62,-0.3 -0.857 27.9-179.6-123.5 98.6 -12.0 13.8 -5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.623 86.1 62.7 -71.5 -11.6 -13.5 12.1 -2.7 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.537 86.4 87.7 -87.7 -10.3 -16.1 14.9 -2.5 28 28 A A < - 0 0 16 -3,-1.5 59,-3.1 57,-0.2 60,-0.2 -0.826 60.0-161.8 -95.5 124.1 -17.6 14.0 -5.9 29 29 A D S S+ 0 0 59 -2,-0.5 59,-1.6 57,-0.2 2,-0.3 0.923 80.0 22.2 -65.7 -45.6 -20.3 11.3 -5.8 30 30 A D S S- 0 0 45 57,-0.2 2,-0.3 56,-0.1 57,-0.2 -0.819 89.1 -97.5-122.3 162.8 -19.9 10.7 -9.5 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.7 -2,-0.3 2,-0.4 -0.566 35.2-165.4 -76.9 134.2 -17.2 11.2 -12.2 32 32 A V E -gH 76 84B 6 52,-2.0 52,-3.4 -2,-0.3 2,-0.3 -0.986 5.8-174.6-130.6 121.7 -17.6 14.3 -14.3 33 33 A I E -g 77 0B 0 43,-3.4 45,-2.3 -2,-0.4 3,-0.2 -0.895 29.1-105.7-119.7 144.8 -15.7 14.8 -17.6 34 34 A E - 0 0 80 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.109 68.1 -55.0 -57.8 164.7 -15.4 17.8 -19.9 35 35 A E S S+ 0 0 111 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.161 79.9 133.9 -55.4 132.3 -17.3 17.6 -23.2 36 36 A M - 0 0 15 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.950 56.2 -89.0-166.1 162.7 -16.5 14.5 -25.3 37 37 A S + 0 0 100 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.674 40.2 177.2 -82.3 133.7 -18.2 11.8 -27.3 38 38 A L - 0 0 17 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.980 26.7-119.8-131.3 148.0 -19.2 8.7 -25.5 39 39 A P + 0 0 101 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.483 68.6 36.3 -83.5 159.2 -21.0 5.7 -27.0 40 40 A G S S- 0 0 66 -2,-0.1 2,-0.1 19,-0.1 -2,-0.1 -0.396 93.9 -41.9 99.8-176.3 -24.4 4.5 -25.8 41 41 A R - 0 0 89 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.445 53.6-170.2 -84.7 161.5 -27.6 6.1 -24.4 42 42 A W E -I 59 0B 129 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.977 13.5-150.4-147.9 160.7 -27.6 8.9 -21.9 43 43 A K E -I 58 0B 114 15,-1.4 15,-3.0 -2,-0.3 2,-0.1 -0.986 29.6-108.3-132.9 145.8 -30.0 10.8 -19.7 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.388 40.1 172.0 -77.2 152.3 -29.8 14.4 -18.6 45 45 A K E -I 56 0B 80 11,-2.3 11,-2.7 -2,-0.1 2,-0.4 -0.975 26.3-131.8-151.0 156.8 -28.9 15.3 -15.0 46 46 A M E +I 55 0B 103 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.964 24.0 177.0-113.4 135.7 -28.1 18.4 -12.9 47 47 A I E +I 54 0B 31 7,-2.3 7,-2.9 -2,-0.4 2,-0.3 -0.950 11.7 154.5-131.3 154.3 -25.1 18.5 -10.5 48 48 A G E +I 53 0B 34 -2,-0.3 2,-0.2 5,-0.3 5,-0.2 -0.959 17.8 154.2-165.9-177.3 -23.9 21.4 -8.4 49 49 A G E > +I 52 0B 22 3,-1.8 3,-1.9 -2,-0.3 2,-0.1 -0.797 69.7 11.1 177.9-143.0 -22.2 22.8 -5.4 50 50 A I T 3 S+ 0 0 20 1,-0.3 101,-1.8 -2,-0.2 102,-0.6 -0.402 130.9 24.5 -58.6 130.5 -20.5 26.1 -4.8 51 51 A G T 3 S- 0 0 33 100,-0.2 2,-0.3 99,-0.2 -1,-0.3 0.170 121.2 -92.8 95.8 -16.8 -21.3 28.5 -7.6 52 52 A G E < -I 49 0B 26 -3,-1.9 -3,-1.8 100,-0.1 99,-0.3 -0.793 59.7 -35.4 111.8-155.7 -24.5 26.7 -8.5 53 53 A F E -I 48 0B 142 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.725 35.6-161.0-116.0 155.9 -25.4 23.9 -10.9 54 54 A I E -I 47 0B 19 -7,-2.9 -7,-2.3 -2,-0.3 2,-0.4 -0.940 23.6-119.7-127.4 156.1 -24.5 22.6 -14.3 55 55 A K E +I 46 0B 138 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.810 36.6 176.3 -92.6 134.7 -26.3 20.3 -16.7 56 56 A V E -I 45 0B 3 -11,-2.7 -11,-2.3 -2,-0.4 2,-0.5 -0.900 31.2-119.2-134.5 161.8 -24.6 17.1 -17.7 57 57 A R E -IJ 44 77B 54 20,-2.5 20,-2.3 -2,-0.3 2,-0.7 -0.918 27.6-140.7-103.5 125.6 -25.3 14.0 -19.7 58 58 A Q E -IJ 43 76B 29 -15,-3.0 -15,-1.4 -2,-0.5 2,-0.4 -0.782 20.0-176.6 -92.2 115.7 -25.2 10.7 -17.7 59 59 A Y E -IJ 42 75B 12 16,-2.7 16,-2.8 -2,-0.7 3,-0.3 -0.934 11.7-152.0-108.5 135.5 -23.6 7.8 -19.5 60 60 A D E + 0 0 71 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.636 66.1 23.3-104.1 160.7 -23.6 4.4 -17.8 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.919 76.5 160.0 57.4 49.5 -21.3 1.4 -18.1 62 62 A I E - J 0 73B 14 11,-2.5 11,-2.1 -3,-0.3 2,-0.4 -0.894 34.5-135.2-105.1 133.9 -18.3 3.4 -19.3 63 63 A I E + J 0 72B 105 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.734 25.3 177.4 -89.8 129.8 -14.8 2.0 -19.0 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.2 -2,-0.4 2,-0.6 -0.996 22.2-142.5-129.4 138.9 -12.0 4.2 -17.7 65 65 A E E -EJ 14 70B 68 -51,-2.3 -51,-1.9 -2,-0.4 2,-0.5 -0.896 19.9-174.2 -99.8 124.0 -8.4 3.4 -17.1 66 66 A I E > -EJ 13 69B 0 3,-3.0 3,-2.6 -2,-0.6 -53,-0.2 -0.967 69.4 -29.3-124.3 115.6 -7.0 5.1 -14.1 67 67 A C T 3 S- 0 0 59 -55,-1.2 -1,-0.1 -2,-0.5 3,-0.1 0.847 128.0 -45.7 43.3 43.2 -3.3 4.8 -13.3 68 68 A G T 3 S+ 0 0 56 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.414 116.9 116.6 86.2 -1.7 -3.3 1.3 -14.9 69 69 A H E < - J 0 66B 71 -3,-2.6 -3,-3.0 2,-0.0 2,-0.3 -0.894 56.7-145.6-104.4 117.9 -6.5 0.3 -13.1 70 70 A K E + J 0 65B 153 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.615 25.1 171.2 -80.7 135.7 -9.5 -0.4 -15.3 71 71 A A E - J 0 64B 7 -7,-2.2 -7,-2.9 -2,-0.3 2,-0.4 -0.994 19.6-150.0-143.2 145.8 -12.9 0.5 -13.8 72 72 A I E + J 0 63B 86 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.945 39.4 102.4-119.1 141.8 -16.4 0.6 -15.2 73 73 A G E - 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