==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-DEC-10 3PWR . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.ZHANG,I.T.WEBER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9948.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.7 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 . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.5 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 4 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 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 89 0, 0.0 198,-2.3 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 156.7 29.6 4.1 18.2 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.972 360.0-160.4-110.7 127.6 29.5 6.4 21.1 3 3 A I E -A 197 0A 35 194,-3.6 194,-2.3 -2,-0.5 2,-0.1 -0.915 3.7-151.3-114.8 121.6 28.7 10.0 20.2 4 4 A T - 0 0 72 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.460 15.2-133.0 -83.0 164.7 29.4 12.9 22.5 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.103 72.0 110.8-115.5 23.1 27.3 15.9 22.3 6 6 A W S S+ 0 0 187 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.819 92.8 24.6 -60.6 -31.7 29.8 18.8 22.3 7 7 A K S S- 0 0 168 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.832 110.5 -70.4-124.3 169.0 28.6 19.3 18.7 8 8 A R - 0 0 134 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.396 49.2-119.9 -59.6 130.5 25.5 18.4 16.8 9 9 A P + 0 0 4 0, 0.0 15,-3.0 0, 0.0 2,-0.3 -0.484 48.9 169.9 -78.9 79.5 25.2 14.6 16.3 10 10 A L E +D 23 0B 70 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.769 6.4 173.2 -96.7 137.8 25.2 14.7 12.5 11 11 A V E -D 22 0B 19 11,-2.8 11,-2.7 -2,-0.3 2,-0.4 -0.886 34.2-103.4-135.9 164.2 25.6 11.5 10.4 12 12 A T E -D 21 0B 91 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.758 39.2-176.2 -89.8 134.8 25.4 10.5 6.8 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.3 -2,-0.4 2,-0.4 -0.867 20.1-141.8-121.9 159.9 22.3 8.7 5.7 14 14 A K E +DE 19 65B 82 51,-2.1 51,-2.3 -2,-0.3 2,-0.3 -0.992 29.7 160.6-122.3 124.2 21.2 7.1 2.5 15 15 A I E > -DE 18 64B 1 3,-2.3 3,-2.3 -2,-0.4 49,-0.1 -0.994 67.3 -2.6-144.8 130.9 17.5 7.5 1.5 16 16 A G T 3 S- 0 0 49 47,-0.6 3,-0.1 -2,-0.3 21,-0.1 0.818 129.1 -58.3 57.7 29.1 15.9 7.1 -1.9 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.495 116.6 113.2 77.9 2.6 19.3 6.4 -3.4 18 18 A Q E < -D 15 0B 85 -3,-2.3 -3,-2.3 2,-0.0 2,-0.4 -0.880 63.5-132.5-109.3 142.3 20.6 9.8 -2.2 19 19 A L E +D 14 0B 121 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.722 34.6 167.9 -89.6 138.1 23.2 10.6 0.5 20 20 A K E -D 13 0B 31 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.4 -0.970 35.4-118.4-141.2 157.3 22.2 13.3 3.0 21 21 A E E +D 12 0B 124 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.838 38.9 179.4 -92.3 139.2 23.4 14.7 6.3 22 22 A A E -D 11 0B 1 -11,-2.7 -11,-2.8 -2,-0.4 2,-0.5 -0.975 27.5-120.2-145.2 154.3 21.0 14.2 9.2 23 23 A L E -Df 10 84B 12 60,-2.8 62,-2.9 -2,-0.3 2,-0.7 -0.816 21.8-131.4 -93.3 126.7 20.7 15.0 12.9 24 24 A L E - f 0 85B 0 -15,-3.0 2,-0.6 -2,-0.5 62,-0.2 -0.720 35.7-172.1 -78.6 113.2 20.3 12.1 15.4 25 25 A D > + 0 0 2 60,-2.7 3,-1.7 -2,-0.7 62,-0.3 -0.835 28.5 177.0-124.0 91.6 17.4 13.6 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.715 85.6 61.4 -65.9 -18.2 16.2 12.0 20.6 27 27 A G T 3 S+ 0 0 2 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.322 88.7 88.0 -88.5 7.0 13.7 14.9 21.0 28 28 A A < - 0 0 0 -3,-1.7 59,-2.8 57,-0.2 60,-0.2 -0.935 55.7-164.3-109.7 128.3 11.8 14.1 17.7 29 29 A D S S+ 0 0 33 172,-2.3 59,-0.9 -2,-0.5 2,-0.2 0.831 77.6 42.0 -66.2 -36.5 8.9 11.7 17.5 30 30 A D S S- 0 0 33 171,-0.2 2,-0.6 57,-0.1 57,-0.2 -0.675 80.4-116.6-116.3 162.0 9.2 11.6 13.7 31 31 A T - 0 0 0 43,-0.5 45,-2.8 -2,-0.2 2,-0.5 -0.921 36.5-169.8-100.1 118.0 11.9 11.4 10.9 32 32 A V E -gH 76 84B 0 52,-1.6 52,-2.9 -2,-0.6 2,-0.4 -0.972 4.3-173.9-122.1 118.1 11.6 14.5 8.9 33 33 A I E -g 77 0B 0 43,-2.7 45,-2.4 -2,-0.5 47,-0.2 -0.874 28.3-106.8-116.6 144.3 13.5 14.9 5.6 34 34 A E - 0 0 65 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.137 66.2 -55.2 -61.7 162.2 13.8 18.0 3.4 35 35 A E S S+ 0 0 109 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.173 80.4 131.9 -53.1 128.4 11.9 18.0 0.1 36 36 A M - 0 0 16 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.932 56.2 -99.5-163.7 160.7 12.7 15.0 -2.1 37 37 A S - 0 0 100 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.751 37.3-176.7 -91.8 143.0 10.7 12.5 -4.0 38 38 A L - 0 0 11 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.942 27.7-103.4-130.2 153.5 10.0 9.1 -2.5 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.381 74.6 23.0 -75.8 157.6 8.3 6.1 -4.0 40 40 A G S S- 0 0 65 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.216 96.5 -33.3 88.7-176.6 4.8 4.9 -3.1 41 41 A R - 0 0 242 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.435 53.7-173.0 -82.3 157.1 1.7 6.6 -1.7 42 42 A W E -I 59 0B 125 17,-0.1 17,-0.2 -2,-0.1 34,-0.0 -0.928 10.0-153.6-139.2 163.4 1.8 9.3 0.8 43 43 A K E -I 58 0B 110 15,-1.7 15,-3.1 -2,-0.3 2,-0.1 -0.989 29.7 -99.3-137.1 153.3 -0.7 11.2 2.9 44 44 A P E +I 57 0B 80 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.434 41.3 172.4 -73.3 146.7 -0.7 14.7 4.3 45 45 A K E -I 56 0B 68 11,-2.2 11,-2.7 -2,-0.1 2,-0.5 -0.966 27.4-135.7-145.5 156.4 0.2 15.4 7.9 46 46 A M E -I 55 0B 115 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.981 23.4-171.5-112.9 129.2 0.9 18.4 10.2 47 47 A I E -I 54 0B 4 7,-2.3 7,-2.5 -2,-0.5 2,-0.3 -0.933 6.5-154.7-122.8 145.7 3.9 18.1 12.5 48 48 A G E +I 53 0B 4 -2,-0.4 2,-0.2 5,-0.3 5,-0.2 -0.734 24.4 143.2-123.1 163.7 4.8 20.6 15.2 49 49 A G E > -I 52 0B 6 3,-2.1 3,-1.2 -2,-0.3 2,-0.3 -0.800 65.9 -27.1-168.9-158.2 7.8 21.7 17.1 50 50 A I T 3 S+ 0 0 20 -2,-0.2 101,-2.1 1,-0.2 102,-0.6 -0.516 132.2 28.6 -72.8 135.1 9.1 25.0 18.5 51 51 A G T 3 S- 0 0 36 -2,-0.3 2,-0.4 128,-0.3 -1,-0.2 0.177 122.1 -84.3 102.2 -25.0 7.6 27.7 16.3 52 52 A G E < -I 49 0B 26 -3,-1.2 -3,-2.1 100,-0.1 2,-0.3 -0.968 66.7 -33.9 128.8-148.2 4.4 25.9 15.4 53 53 A F E -I 48 0B 133 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.3 -0.846 36.0-161.0-120.7 157.4 3.6 23.4 12.6 54 54 A I E -I 47 0B 21 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.4 -0.954 26.1-116.2-127.7 154.8 4.5 22.5 9.1 55 55 A K E +I 46 0B 134 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.756 40.4 172.3 -89.2 133.7 2.7 20.4 6.4 56 56 A V E -I 45 0B 3 -11,-2.7 -11,-2.2 -2,-0.4 2,-0.5 -0.868 34.5-115.1-133.5 167.3 4.5 17.3 5.3 57 57 A R E -IJ 44 77B 51 20,-2.5 20,-2.4 -2,-0.3 2,-0.5 -0.939 29.8-144.4-104.7 124.1 4.0 14.2 3.2 58 58 A Q E -IJ 43 76B 30 -15,-3.1 -15,-1.7 -2,-0.5 2,-0.4 -0.831 17.1-176.1 -96.2 122.5 4.0 11.0 5.1 59 59 A Y E -IJ 42 75B 9 16,-2.8 16,-2.7 -2,-0.5 3,-0.3 -0.963 11.5-151.0-115.2 132.1 5.5 7.9 3.4 60 60 A D E + 0 0 76 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.601 69.1 24.7-102.4 163.4 5.4 4.6 5.1 61 61 A Q E S+ 0 0 166 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.892 77.7 159.5 52.7 49.7 7.8 1.5 4.8 62 62 A I E - J 0 73B 13 11,-2.5 11,-2.1 -3,-0.3 2,-0.4 -0.855 33.1-139.8-100.1 132.7 10.8 3.7 3.7 63 63 A I E - J 0 72B 99 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.815 21.3-179.7 -96.8 133.0 14.3 2.3 4.2 64 64 A I E -EJ 15 71B 0 7,-2.5 7,-2.1 -2,-0.4 2,-0.6 -0.998 22.8-142.4-128.6 134.2 17.1 4.5 5.4 65 65 A E E -EJ 14 70B 76 -51,-2.3 -51,-2.1 -2,-0.4 2,-0.6 -0.904 22.0-162.4 -94.2 120.7 20.7 3.5 5.9 66 66 A I E > -EJ 13 69B 0 3,-2.6 3,-2.8 -2,-0.6 -53,-0.2 -0.976 68.4 -34.3-118.7 113.1 21.9 5.5 9.0 67 67 A A T 3 S- 0 0 43 -55,-2.4 -1,-0.2 -2,-0.6 -54,-0.1 0.858 130.2 -42.0 34.2 53.8 25.6 5.7 9.5 68 68 A G T 3 S+ 0 0 70 -56,-0.3 2,-0.6 1,-0.1 -1,-0.3 0.325 118.1 110.3 86.6 -6.5 25.7 2.2 8.0 69 69 A H E < - J 0 66B 73 -3,-2.8 -3,-2.6 2,-0.0 2,-0.2 -0.904 61.5-136.1-108.7 120.1 22.7 0.7 9.8 70 70 A K E + J 0 65B 162 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.495 29.3 169.2 -75.4 138.8 19.6 -0.1 7.8 71 71 A A E - J 0 64B 8 -7,-2.1 -7,-2.5 -2,-0.2 2,-0.4 -0.978 18.6-151.0-143.4 151.8 16.2 0.8 9.3 72 72 A I E + J 0 63B 83 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.970 38.1 102.0-129.6 143.3 12.7 0.9 7.9 73 73 A G E - 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