==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-JAN-11 3QBF . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR I.LINDEMANN,A.HEINE,G.KLEBE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9900.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 66.7 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 . 25 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 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 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 88 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 163.5 -0.5 -4.4 -4.8 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.987 360.0-162.8-117.4 127.0 -0.2 -6.9 -2.0 3 3 A I E -A 197 0A 37 194,-3.0 194,-2.5 -2,-0.5 2,-0.1 -0.945 4.9-150.9-116.9 120.0 0.7 -10.4 -3.0 4 4 A T - 0 0 70 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.298 14.4-131.4 -80.0 174.3 0.2 -13.4 -0.8 5 5 A L S S+ 0 0 2 190,-0.3 186,-0.2 1,-0.1 185,-0.1 0.133 71.6 111.6-121.0 19.8 2.4 -16.5 -0.9 6 6 A W S S+ 0 0 201 185,-0.1 2,-0.3 184,-0.1 -1,-0.1 0.837 94.7 17.1 -59.1 -34.6 -0.1 -19.4 -0.9 7 7 A K S S- 0 0 167 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.843 112.0 -65.5-129.0 170.2 1.1 -19.9 -4.5 8 8 A R - 0 0 111 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.312 50.7-119.9 -55.9 133.1 4.2 -18.8 -6.4 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.518 47.4 172.4 -80.1 80.4 4.2 -15.1 -6.9 10 10 A L E +D 23 0B 67 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.712 5.5 174.5 -91.7 139.1 4.2 -15.0 -10.7 11 11 A V E -D 22 0B 17 11,-2.8 11,-2.9 -2,-0.3 2,-0.4 -0.921 33.6-106.4-135.6 162.2 3.8 -11.9 -12.7 12 12 A T E -D 21 0B 94 -2,-0.3 55,-1.1 9,-0.2 2,-0.3 -0.775 38.8-175.6 -87.4 133.5 3.9 -10.8 -16.3 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.2 -2,-0.4 2,-0.5 -0.875 20.2-140.0-121.7 160.1 6.9 -8.8 -17.4 14 14 A K E +DE 19 65B 103 51,-2.0 51,-2.4 -2,-0.3 2,-0.3 -0.993 31.9 159.2-120.4 124.6 8.0 -7.2 -20.6 15 15 A I E > -DE 18 64B 1 3,-2.6 3,-2.3 -2,-0.5 49,-0.1 -0.993 65.2 -3.5-146.8 132.9 11.6 -7.5 -21.6 16 16 A G T 3 S- 0 0 48 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.811 129.1 -57.4 55.6 31.4 13.3 -7.1 -25.0 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.499 117.2 110.2 78.1 6.1 9.9 -6.5 -26.6 18 18 A Q E < -D 15 0B 81 -3,-2.3 -3,-2.6 2,-0.0 2,-0.4 -0.870 64.4-131.5-116.3 145.6 8.6 -9.9 -25.3 19 19 A L E +D 14 0B 127 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.797 34.4 169.6 -89.9 136.7 6.1 -10.8 -22.7 20 20 A K E -D 13 0B 30 -7,-2.2 -7,-3.1 -2,-0.4 2,-0.4 -0.977 34.9-119.8-142.6 155.0 7.2 -13.5 -20.2 21 21 A E E +D 12 0B 118 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.827 39.9 178.2 -90.9 133.0 5.9 -14.9 -16.9 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-2.8 -2,-0.4 2,-0.5 -0.974 27.5-120.2-141.5 155.6 8.4 -14.5 -14.0 23 23 A L E -Df 10 84B 4 60,-2.8 62,-3.1 -2,-0.3 2,-0.8 -0.788 21.2-130.8 -97.6 126.3 8.7 -15.2 -10.3 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.1 -0.691 37.5-174.3 -75.1 110.4 9.1 -12.4 -7.7 25 25 A D > + 0 0 18 60,-2.6 3,-1.5 -2,-0.8 62,-0.3 -0.839 28.0 178.5-125.3 98.6 12.0 -13.9 -5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.663 84.9 62.6 -73.3 -14.6 13.4 -12.3 -2.7 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.544 88.3 86.5 -84.3 -7.3 16.0 -15.1 -2.4 28 28 A A < - 0 0 17 -3,-1.5 59,-3.0 57,-0.2 60,-0.2 -0.837 56.9-166.0 -98.8 125.1 17.6 -14.2 -5.7 29 29 A D S S+ 0 0 48 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.882 78.6 38.1 -65.2 -39.9 20.3 -11.5 -5.7 30 30 A D S S- 0 0 50 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.711 84.0-112.3-117.7 158.4 20.1 -11.3 -9.5 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.4 -0.802 34.0-169.4 -91.9 130.9 17.4 -11.4 -12.2 32 32 A V E -gH 76 84B 8 52,-1.8 52,-3.3 -2,-0.4 2,-0.3 -0.990 4.3-175.6-132.3 121.8 17.6 -14.5 -14.4 33 33 A I E -g 77 0B 0 43,-3.0 45,-2.3 -2,-0.4 3,-0.2 -0.903 29.5-105.3-121.1 144.6 15.7 -15.0 -17.6 34 34 A E - 0 0 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.115 68.0 -53.1 -58.5 164.3 15.5 -18.0 -20.0 35 35 A E S S+ 0 0 114 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.113 81.0 131.5 -52.2 127.4 17.3 -17.9 -23.3 36 36 A M - 0 0 15 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.956 56.4 -89.8-163.4 166.7 16.4 -14.8 -25.4 37 37 A S + 0 0 99 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.698 40.2 177.3 -86.5 138.9 18.1 -12.0 -27.3 38 38 A L - 0 0 19 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.972 27.9-110.9-137.1 152.5 19.2 -8.8 -25.6 39 39 A P S S+ 0 0 94 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.430 70.5 28.8 -79.8 155.9 21.0 -5.7 -26.9 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.245 94.1 -38.4 97.7 180.0 24.5 -4.7 -25.8 41 41 A R - 0 0 91 -2,-0.1 19,-0.6 19,-0.0 2,-0.3 -0.411 55.2-169.2 -76.9 157.3 27.7 -6.3 -24.7 42 42 A W E -I 59 0B 130 17,-0.1 17,-0.2 -2,-0.1 -2,-0.0 -0.964 11.0-156.6-141.8 161.5 27.6 -9.3 -22.3 43 43 A K E -I 58 0B 113 15,-1.3 15,-3.0 -2,-0.3 2,-0.1 -0.980 30.3-101.4-136.0 152.2 30.0 -11.2 -20.1 44 44 A P E +I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.383 40.0 175.5 -74.5 152.3 29.8 -14.8 -18.8 45 45 A K E -I 56 0B 72 11,-2.0 11,-3.0 -2,-0.1 2,-0.4 -0.979 23.7-136.3-150.6 150.8 28.9 -15.5 -15.2 46 46 A M E -I 55 0B 102 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.961 22.4-179.2-111.8 132.5 28.2 -18.5 -13.0 47 47 A I E +I 54 0B 20 7,-2.3 7,-2.8 -2,-0.4 2,-0.3 -0.962 9.7 169.9-129.6 149.1 25.2 -18.6 -10.6 48 48 A G E +I 53 0B 36 -2,-0.3 2,-0.3 5,-0.3 5,-0.2 -0.900 18.3 140.2-150.5 174.8 24.3 -21.3 -8.3 49 49 A G E > +I 52 0B 20 3,-1.6 3,-2.4 -2,-0.3 100,-0.1 -0.879 69.9 7.3 178.3-144.9 22.2 -22.7 -5.5 50 50 A I T 3 S+ 0 0 25 -2,-0.3 101,-1.8 1,-0.3 102,-0.6 -0.355 131.9 24.0 -57.0 132.2 20.5 -26.0 -4.8 51 51 A G T 3 S- 0 0 32 128,-0.3 -1,-0.3 100,-0.2 2,-0.2 0.367 121.6 -92.2 89.3 -3.9 21.5 -28.4 -7.5 52 52 A G E < -I 49 0B 27 -3,-2.4 -3,-1.6 100,-0.1 99,-0.3 -0.629 60.9 -35.0 102.0-158.4 24.7 -26.5 -8.3 53 53 A F E -I 48 0B 137 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.3 -0.721 37.7-162.2-111.1 154.1 25.7 -23.8 -10.8 54 54 A I E -I 47 0B 22 -7,-2.8 -7,-2.3 -2,-0.3 2,-0.4 -0.932 24.6-117.8-126.0 156.0 24.7 -22.8 -14.3 55 55 A K E +I 46 0B 140 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.809 37.9 175.2 -92.9 133.6 26.5 -20.5 -16.8 56 56 A V E -I 45 0B 4 -11,-3.0 -11,-2.0 -2,-0.4 2,-0.5 -0.836 31.9-115.4-131.5 165.4 24.6 -17.3 -17.8 57 57 A R E -IJ 44 77B 50 20,-2.6 20,-2.4 -2,-0.3 2,-0.6 -0.929 28.2-142.6-102.0 128.3 25.2 -14.2 -20.0 58 58 A Q E -IJ 43 76B 31 -15,-3.0 -15,-1.3 -2,-0.5 2,-0.4 -0.819 18.8-176.9 -96.3 117.6 25.2 -10.9 -18.0 59 59 A Y E -IJ 42 75B 12 16,-2.8 16,-2.7 -2,-0.6 3,-0.3 -0.925 12.3-149.7-111.0 138.0 23.7 -7.9 -19.8 60 60 A D E + 0 0 71 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.0 -0.647 67.2 21.9-107.1 160.4 23.7 -4.5 -18.2 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.876 76.8 161.3 56.6 45.9 21.3 -1.6 -18.3 62 62 A I E - J 0 73B 9 11,-2.8 11,-2.0 -3,-0.3 2,-0.4 -0.825 33.0-136.4 -98.4 134.4 18.3 -3.6 -19.5 63 63 A I E + J 0 72B 101 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.756 23.9 179.3 -91.5 133.0 14.8 -2.2 -19.1 64 64 A I E -EJ 15 71B 0 7,-2.9 7,-2.3 -2,-0.4 2,-0.6 -0.998 20.9-144.0-131.4 135.5 12.0 -4.4 -17.8 65 65 A E E +EJ 14 70B 74 -51,-2.4 -51,-2.0 -2,-0.4 2,-0.4 -0.889 21.7 178.6 -96.5 125.5 8.4 -3.6 -17.1 66 66 A I E > -EJ 13 69B 0 3,-2.8 3,-2.2 -2,-0.6 -53,-0.2 -0.976 68.6 -27.1-129.8 113.8 7.0 -5.4 -14.1 67 67 A C T 3 S- 0 0 58 -55,-1.1 -1,-0.1 -2,-0.4 3,-0.1 0.880 126.7 -45.9 47.0 49.8 3.3 -4.7 -13.1 68 68 A G T 3 S+ 0 0 63 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.383 118.4 113.7 80.3 -5.1 3.3 -1.2 -14.6 69 69 A H E < - J 0 66B 66 -3,-2.2 -3,-2.8 2,-0.0 2,-0.3 -0.892 56.5-149.7-105.9 117.4 6.6 -0.4 -13.1 70 70 A K E + J 0 65B 159 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.664 21.7 175.0 -81.9 136.1 9.6 0.2 -15.3 71 71 A A E - J 0 64B 7 -7,-2.3 -7,-2.9 -2,-0.3 2,-0.4 -0.979 17.0-151.4-138.5 149.0 13.0 -0.8 -13.8 72 72 A I E + J 0 63B 87 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.960 38.9 101.2-122.2 141.2 16.5 -0.8 -15.3 73 73 A G E - 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