==== 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 3QRO . 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) . 9915.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 67.7 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 . 26 13.1 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 . 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 0 111 0, 0.0 198,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 148.5 1.4 3.3 -3.7 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.897 360.0-157.0-115.0 138.2 0.6 6.3 -1.5 3 3 A I E -A 197 0A 44 194,-3.4 194,-2.6 -2,-0.4 2,-0.1 -0.956 9.2-153.3-118.3 117.2 -0.4 9.7 -2.8 4 4 A T - 0 0 71 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.323 15.3-130.5 -81.5 171.3 0.1 12.7 -0.5 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.148 70.9 113.6-117.9 21.6 -2.0 15.8 -0.8 6 6 A W S S+ 0 0 202 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.840 93.3 16.8 -55.5 -35.8 0.5 18.6 -0.9 7 7 A K S S- 0 0 154 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.834 110.4 -65.2-129.5 173.4 -0.7 19.2 -4.5 8 8 A R - 0 0 95 -2,-0.3 2,-1.7 1,-0.1 119,-0.1 -0.350 50.2-122.1 -59.3 134.3 -3.8 18.1 -6.5 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.584 45.5 173.9 -83.0 83.2 -3.8 14.4 -6.9 10 10 A L E +D 23 0B 69 -2,-1.7 2,-0.3 13,-0.2 13,-0.2 -0.688 7.2 173.7 -96.4 144.5 -3.8 14.2 -10.7 11 11 A V E -D 22 0B 15 11,-2.6 11,-2.8 -2,-0.3 2,-0.5 -0.908 33.0-109.1-139.4 164.4 -3.6 11.1 -12.8 12 12 A T E -D 21 0B 90 -2,-0.3 55,-1.0 9,-0.2 2,-0.3 -0.852 37.2-175.8 -97.7 133.4 -3.8 10.2 -16.4 13 13 A I E -DE 20 66B 2 7,-3.2 7,-2.1 -2,-0.5 2,-0.5 -0.832 20.8-138.4-120.1 162.3 -6.8 8.2 -17.5 14 14 A K E +DE 19 65B 87 51,-2.0 51,-2.5 -2,-0.3 2,-0.3 -0.996 31.5 161.5-120.0 128.4 -7.9 6.7 -20.8 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.4 -2,-0.5 49,-0.1 -0.985 66.1 -4.5-148.6 131.6 -11.6 7.1 -21.7 16 16 A G T 3 S- 0 0 50 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.817 129.1 -57.8 52.2 33.1 -13.3 6.7 -25.0 17 17 A G T 3 S+ 0 0 64 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.411 116.9 109.1 82.6 -1.0 -9.9 6.2 -26.6 18 18 A Q E < -D 15 0B 79 -3,-2.4 -3,-2.5 2,-0.0 2,-0.4 -0.792 64.8-130.4-108.9 150.3 -8.6 9.5 -25.4 19 19 A L E +D 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.825 33.5 171.6 -95.0 137.1 -6.0 10.3 -22.7 20 20 A K E -D 13 0B 27 -7,-2.1 -7,-3.2 -2,-0.4 2,-0.4 -0.980 33.2-122.3-141.7 154.3 -7.1 12.9 -20.2 21 21 A E E +D 12 0B 126 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.814 39.3 177.5 -92.4 136.1 -5.7 14.3 -16.9 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.6 -2,-0.4 2,-0.4 -0.985 27.9-119.2-144.9 156.8 -8.1 13.9 -14.0 23 23 A L E -Df 10 84B 6 60,-2.8 62,-3.2 -2,-0.3 2,-0.9 -0.766 22.8-128.3 -99.8 129.4 -8.3 14.6 -10.2 24 24 A L E - f 0 85B 0 -15,-2.8 2,-0.7 -2,-0.4 62,-0.2 -0.686 38.0-172.5 -77.4 108.4 -8.8 11.8 -7.7 25 25 A D > + 0 0 16 60,-2.8 3,-1.7 -2,-0.9 62,-0.3 -0.826 27.3 178.9-121.4 95.4 -11.7 13.4 -5.9 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.1 1,-0.3 98,-0.1 0.678 85.8 61.0 -66.4 -16.8 -13.1 11.8 -2.7 27 27 A G T 3 S+ 0 0 20 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.544 88.3 89.3 -84.1 -7.6 -15.7 14.6 -2.4 28 28 A A < - 0 0 13 -3,-1.7 59,-3.2 57,-0.2 60,-0.3 -0.822 56.8-165.4 -98.5 120.9 -17.2 13.7 -5.7 29 29 A D S S+ 0 0 47 -2,-0.6 59,-1.2 57,-0.2 2,-0.2 0.869 79.0 33.6 -61.2 -36.9 -20.0 11.1 -5.8 30 30 A D S S- 0 0 43 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.726 85.4-108.0-122.5 161.1 -19.6 10.8 -9.6 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.9 -2,-0.2 2,-0.4 -0.809 37.3-167.1 -90.6 131.5 -16.9 10.9 -12.2 32 32 A V E -gH 76 84B 4 52,-1.8 52,-2.9 -2,-0.4 2,-0.3 -0.977 5.9-176.2-131.0 121.0 -17.2 14.1 -14.2 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.3 -2,-0.4 3,-0.2 -0.884 29.4-104.3-123.3 143.2 -15.4 14.7 -17.5 34 34 A E - 0 0 79 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.103 68.4 -54.3 -55.3 163.3 -15.2 17.7 -19.9 35 35 A E S S+ 0 0 110 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.096 80.7 132.9 -49.2 128.2 -17.1 17.7 -23.1 36 36 A M - 0 0 15 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.948 55.5 -92.4-165.3 165.9 -16.3 14.6 -25.2 37 37 A S + 0 0 100 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.716 38.6 177.9 -91.5 138.8 -18.2 11.9 -27.1 38 38 A L - 0 0 12 -2,-0.4 2,-0.2 2,-0.1 24,-0.0 -0.968 28.7-109.8-135.3 152.8 -19.2 8.6 -25.5 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.505 70.5 25.1 -81.3 149.6 -21.1 5.7 -26.9 40 40 A G S S- 0 0 65 -2,-0.2 -2,-0.1 19,-0.1 2,-0.1 -0.358 93.7 -34.6 104.4-176.4 -24.6 4.7 -25.8 41 41 A R - 0 0 91 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.443 55.0-175.2 -80.1 157.2 -27.7 6.3 -24.4 42 42 A W E -I 59 0B 126 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.947 13.4-150.0-144.6 164.1 -27.5 9.1 -21.8 43 43 A K E -I 58 0B 111 15,-1.3 15,-3.2 -2,-0.3 2,-0.1 -0.985 29.1-102.7-136.1 151.0 -29.8 11.1 -19.6 44 44 A P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.365 39.5 174.9 -73.7 150.7 -29.5 14.6 -18.4 45 45 A K E -I 56 0B 72 11,-2.1 11,-3.0 -2,-0.1 2,-0.4 -0.983 22.7-140.0-148.2 152.3 -28.5 15.4 -14.8 46 46 A M E -I 55 0B 110 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.973 19.7-177.4-113.6 134.7 -27.7 18.5 -12.7 47 47 A I E -I 54 0B 24 7,-2.3 7,-2.7 -2,-0.4 2,-0.3 -0.986 9.2-176.8-131.3 144.9 -24.9 18.6 -10.2 48 48 A G E +I 53 0B 35 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.775 19.6 133.3-137.8 175.8 -23.9 21.5 -8.0 49 49 A G E > +I 52 0B 19 3,-1.6 3,-2.4 -2,-0.3 100,-0.1 -0.930 67.3 0.8 174.2-154.5 -21.6 22.9 -5.4 50 50 A I T 3 S+ 0 0 20 -2,-0.3 101,-1.7 1,-0.3 102,-0.6 -0.359 131.4 22.6 -55.7 129.6 -19.8 26.1 -4.8 51 51 A G T 3 S- 0 0 31 100,-0.2 2,-0.3 128,-0.2 -1,-0.3 0.335 122.1 -88.6 93.6 -8.2 -20.6 28.5 -7.6 52 52 A G E < -I 49 0B 28 -3,-2.4 -3,-1.6 100,-0.1 99,-0.3 -0.758 61.3 -35.4 112.1-154.3 -23.9 26.8 -8.5 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.775 35.2-159.4-116.5 153.3 -24.9 23.9 -10.8 54 54 A I E -I 47 0B 18 -7,-2.7 -7,-2.3 -2,-0.3 2,-0.4 -0.962 21.7-124.3-125.9 151.8 -24.0 22.5 -14.2 55 55 A K E +I 46 0B 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.808 35.3 177.9 -91.4 134.0 -25.9 20.3 -16.6 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-2.1 -2,-0.4 2,-0.5 -0.853 30.4-119.5-131.6 162.9 -24.3 17.1 -17.6 57 57 A R E -IJ 44 77B 50 20,-2.6 20,-2.7 -2,-0.3 2,-0.6 -0.936 28.1-140.6-104.3 127.8 -25.0 14.0 -19.7 58 58 A Q E -IJ 43 76B 30 -15,-3.2 -15,-1.3 -2,-0.5 2,-0.4 -0.808 20.2-177.2 -94.0 116.4 -25.0 10.7 -17.7 59 59 A Y E -IJ 42 75B 11 16,-2.9 16,-3.0 -2,-0.6 3,-0.3 -0.923 10.9-154.1-108.7 136.1 -23.5 7.7 -19.5 60 60 A D E + 0 0 68 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.693 66.4 23.5-107.5 161.2 -23.5 4.3 -17.8 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.892 76.8 160.1 55.8 45.1 -21.3 1.3 -18.1 62 62 A I E - J 0 73B 12 11,-2.7 11,-2.2 -3,-0.3 2,-0.5 -0.832 35.5-133.5 -96.7 136.0 -18.3 3.3 -19.5 63 63 A I E - J 0 72B 96 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.789 25.2-177.9 -92.1 128.7 -14.9 1.7 -19.2 64 64 A I E -EJ 15 71B 0 7,-3.1 7,-2.4 -2,-0.5 2,-0.6 -0.975 19.7-144.6-124.7 139.5 -12.0 3.8 -17.9 65 65 A E E +EJ 14 70B 80 -51,-2.5 -51,-2.0 -2,-0.4 2,-0.5 -0.918 22.8 177.4-101.5 122.7 -8.3 3.0 -17.5 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-2.2 -2,-0.6 -53,-0.2 -0.957 68.1 -27.8-130.4 112.2 -6.8 4.6 -14.4 67 67 A C T 3 S- 0 0 69 -55,-1.0 -1,-0.1 -2,-0.5 3,-0.1 0.907 126.3 -47.6 50.4 47.3 -3.1 3.9 -13.5 68 68 A G T 3 S+ 0 0 81 1,-0.2 2,-0.6 0, 0.0 -1,-0.3 0.349 116.3 117.2 78.8 -8.4 -3.2 0.5 -15.1 69 69 A H E < - J 0 66B 82 -3,-2.2 -3,-3.2 2,-0.0 2,-0.4 -0.835 55.9-148.2 -93.2 124.0 -6.5 -0.4 -13.5 70 70 A K E + J 0 65B 156 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.775 26.0 171.4 -85.0 133.9 -9.5 -1.0 -15.7 71 71 A A E - J 0 64B 7 -7,-2.4 -7,-3.1 -2,-0.4 2,-0.4 -0.988 21.7-146.4-143.1 152.0 -12.8 0.0 -14.1 72 72 A I E + J 0 63B 90 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.942 38.4 107.3-122.4 139.0 -16.4 0.4 -15.3 73 73 A G E - 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