==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-JUN-07 2QCI . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.F.WANG,Y.TIE,P.I.BOROSS,J.TOZSER,A.K.GHOSH,R.W.HARRISON, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9977.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 65.2 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 . 22 11.1 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 84 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.6 -0.4 38.8 18.2 2 2 A Q E -A 198 0A 133 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.979 360.0-162.9-110.1 118.0 -0.3 36.6 21.2 3 3 A I E -A 197 0A 32 194,-3.3 194,-2.1 -2,-0.5 2,-0.1 -0.900 4.7-149.5-106.8 118.8 0.6 33.1 20.0 4 4 A T - 0 0 70 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.332 13.0-132.4 -83.5 175.7 -0.0 30.2 22.3 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.172 73.7 108.8-119.0 20.2 2.2 27.1 22.3 6 6 A W S S+ 0 0 197 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.813 94.1 22.2 -63.3 -28.5 -0.3 24.3 22.2 7 7 A K S S- 0 0 167 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.829 111.4 -68.1-127.7 170.6 0.8 23.8 18.6 8 8 A R - 0 0 98 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.407 49.3-120.2 -58.4 132.7 3.9 24.7 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.513 48.6 168.7 -80.4 77.2 4.2 28.5 16.2 10 10 A L E +D 23 0B 89 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.698 6.8 173.4 -89.2 136.4 4.2 28.6 12.5 11 11 A V E -D 22 0B 17 11,-2.7 11,-2.6 -2,-0.3 2,-0.4 -0.934 34.5-101.0-136.6 166.0 3.8 31.7 10.5 12 12 A T E -D 21 0B 65 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.717 39.4-175.5 -86.6 134.2 4.0 32.9 6.9 13 13 A I E -DE 20 66B 1 7,-3.4 7,-2.2 -2,-0.4 2,-0.5 -0.885 19.5-144.1-120.6 159.4 7.2 34.6 5.8 14 14 A K E +DE 19 65B 91 51,-2.0 51,-2.2 -2,-0.3 2,-0.3 -0.996 30.4 158.9-121.0 123.9 8.2 36.3 2.6 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.3 -2,-0.5 49,-0.1 -0.989 64.9 -3.0-146.1 133.6 11.9 35.9 1.6 16 16 A G T 3 S- 0 0 46 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.817 129.3 -55.6 55.1 34.2 13.5 36.2 -1.8 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.502 117.0 111.5 83.5 -2.2 10.3 36.8 -3.4 18 18 A Q E < -D 15 0B 88 -3,-2.3 -3,-2.4 2,-0.0 2,-0.5 -0.864 62.5-134.3-117.7 142.0 8.8 33.5 -2.1 19 19 A L E +D 14 0B 121 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.847 36.9 164.5 -94.4 132.2 6.1 32.8 0.5 20 20 A K E -D 13 0B 41 -7,-2.2 -7,-3.4 -2,-0.5 2,-0.4 -0.910 37.0-117.3-140.7 159.5 7.1 30.1 3.0 21 21 A E E +D 12 0B 105 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.862 37.2 178.2 -97.6 138.5 6.0 28.7 6.3 22 22 A A E -D 11 0B 1 -11,-2.6 -11,-2.7 -2,-0.4 2,-0.4 -0.981 28.5-116.9-144.8 156.1 8.5 29.0 9.2 23 23 A L E -Df 10 84B 5 60,-2.9 62,-3.0 -2,-0.3 2,-0.7 -0.761 22.7-131.7 -90.1 124.7 8.7 28.2 12.9 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.6 -2,-0.4 62,-0.1 -0.731 36.5-173.4 -75.8 111.2 9.2 31.0 15.4 25 25 A D > + 0 0 14 60,-2.7 3,-1.7 -2,-0.7 62,-0.3 -0.837 29.7 179.3-128.1 98.4 12.1 29.5 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.698 87.1 61.7 -68.4 -17.2 13.4 31.1 20.6 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.448 88.2 86.4 -86.4 -1.1 15.9 28.2 20.9 28 28 A A < - 0 0 16 -3,-1.7 59,-3.1 57,-0.2 60,-0.2 -0.875 56.6-167.1-103.9 121.0 17.6 29.2 17.6 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.3 57,-0.2 2,-0.3 0.882 78.1 36.2 -65.5 -37.2 20.3 31.8 17.6 30 30 A N S S- 0 0 53 57,-0.2 2,-0.4 56,-0.1 57,-0.1 -0.779 84.9-110.7-122.6 156.0 20.1 32.1 13.8 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.777 34.7-171.3 -86.6 128.0 17.5 31.9 11.1 32 32 A V E -gH 76 84B 6 52,-2.0 52,-3.0 -2,-0.4 2,-0.3 -0.993 2.7-173.9-132.7 122.9 17.8 28.8 8.9 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.3 -2,-0.4 47,-0.2 -0.894 31.0-101.5-120.1 143.3 15.8 28.3 5.7 34 34 A E - 0 0 77 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.170 67.4 -59.7 -56.1 155.5 15.6 25.2 3.4 35 35 A E S S+ 0 0 108 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.090 78.6 134.0 -51.1 127.8 17.6 25.3 0.2 36 36 A M - 0 0 14 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.954 55.4 -95.5-161.6 160.4 16.7 28.2 -2.1 37 37 A S + 0 0 107 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.693 37.5 179.8 -84.9 144.1 18.6 30.8 -4.0 38 38 A L - 0 0 16 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.970 28.6-109.2-132.4 150.3 19.2 34.2 -2.6 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.403 71.7 26.7 -78.3 157.8 21.1 37.2 -4.2 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.277 95.6 -26.8 93.2-169.7 24.5 38.5 -3.2 41 41 A R - 0 0 226 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.380 53.5-178.6 -80.3 158.8 27.5 37.1 -1.5 42 42 A W E -I 59 0B 133 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.968 12.7-155.4-147.9 163.3 27.6 34.2 0.9 43 43 A K E -I 58 0B 108 15,-1.5 15,-3.0 -2,-0.3 2,-0.1 -0.976 30.9-101.6-137.7 153.6 30.1 32.2 2.9 44 44 A P E +I 57 0B 91 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.409 41.1 172.7 -77.7 151.8 30.0 28.7 4.3 45 45 A K E -I 56 0B 75 11,-2.1 11,-2.9 -2,-0.1 2,-0.4 -0.978 25.3-137.5-149.1 153.0 29.2 27.9 7.9 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.981 20.9-174.1-112.8 133.3 28.5 24.9 10.1 47 47 A I E -I 54 0B 20 7,-2.4 7,-2.5 -2,-0.4 2,-0.3 -0.964 8.3-151.5-129.3 147.9 25.6 25.0 12.6 48 48 A G E +I 53 0B 40 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.883 25.4 140.6-128.2 147.9 24.8 22.3 15.2 49 49 A G E > -I 52 0B 23 3,-2.4 3,-1.8 -2,-0.3 2,-0.2 -0.653 64.2 -28.4-156.3-161.0 21.8 21.0 16.9 50 50 A I T 3 S+ 0 0 21 1,-0.3 101,-2.2 -2,-0.2 102,-0.6 -0.499 133.1 29.6 -64.4 136.7 20.3 17.7 18.1 51 51 A G T 3 S- 0 0 33 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.222 123.4 -92.0 94.9 -19.2 21.5 15.1 15.6 52 52 A G E < -I 49 0B 28 -3,-1.8 -3,-2.4 100,-0.1 2,-0.3 -0.809 65.0 -24.3 112.1-156.3 24.8 17.1 15.0 53 53 A F E -I 48 0B 138 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.3 -0.681 39.1-164.0-108.1 153.8 25.9 19.7 12.4 54 54 A I E -I 47 0B 19 -7,-2.5 -7,-2.4 -2,-0.3 2,-0.4 -0.959 24.8-119.5-126.6 151.1 24.9 20.8 8.9 55 55 A K E +I 46 0B 136 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.759 38.7 175.2 -87.4 133.9 26.7 22.9 6.4 56 56 A V E -I 45 0B 2 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.870 32.5-116.7-132.6 163.1 24.9 26.1 5.4 57 57 A R E -IJ 44 77B 48 20,-2.7 20,-2.4 -2,-0.3 2,-0.7 -0.923 27.9-142.5-100.0 129.5 25.4 29.2 3.3 58 58 A Q E -IJ 43 76B 31 -15,-3.0 -15,-1.5 -2,-0.5 2,-0.5 -0.869 18.1-175.3 -98.4 114.0 25.4 32.4 5.2 59 59 A Y E -IJ 42 75B 8 16,-2.6 16,-2.6 -2,-0.7 3,-0.3 -0.936 12.2-151.3-105.7 128.6 23.8 35.4 3.4 60 60 A D E + 0 0 68 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.644 67.3 20.9-100.0 159.0 24.0 38.8 5.1 61 61 A Q E S+ 0 0 163 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.934 76.7 161.5 53.8 53.1 21.6 41.7 4.9 62 62 A I E - J 0 73B 17 11,-2.8 11,-2.0 -3,-0.3 2,-0.4 -0.902 33.9-135.4-102.4 131.6 18.5 39.8 3.7 63 63 A I E + J 0 72B 93 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.684 25.8 179.3 -87.3 135.0 15.1 41.3 4.1 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.2 -2,-0.4 2,-0.5 -0.997 22.6-145.8-135.0 138.7 12.4 39.0 5.4 65 65 A E E -EJ 14 70B 93 -51,-2.2 -51,-2.0 -2,-0.4 2,-0.6 -0.938 19.9-167.2-100.6 121.5 8.7 39.8 6.1 66 66 A I E > -EJ 13 69B 0 3,-2.8 3,-1.9 -2,-0.5 -53,-0.2 -0.952 69.7 -31.3-121.4 111.9 7.5 37.8 9.1 67 67 A A T 3 S- 0 0 41 -55,-2.5 -1,-0.2 -2,-0.6 -54,-0.1 0.863 129.6 -43.2 40.6 46.2 3.8 37.6 9.7 68 68 A G T 3 S+ 0 0 59 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.473 117.6 111.0 86.3 1.4 3.6 41.1 8.2 69 69 A H E < - J 0 66B 70 -3,-1.9 -3,-2.8 2,-0.0 2,-0.3 -0.924 60.1-138.3-112.3 124.4 6.6 42.6 10.0 70 70 A K E + J 0 65B 141 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.542 29.8 162.2 -83.2 145.1 9.7 43.5 8.0 71 71 A A E - J 0 64B 4 -7,-2.2 -7,-2.7 -2,-0.3 2,-0.4 -0.975 23.5-145.2-148.4 162.0 13.2 42.8 9.3 72 72 A I E + J 0 63B 77 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.992 38.8 105.6-132.7 144.5 16.7 42.5 7.9 73 73 A G E - 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