==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-JUL-10 3NU5 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.-F.WANG,C.H.SHEN,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10014.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 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 . 21 10.6 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 83 0, 0.0 198,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 158.7 -0.5 38.9 18.2 2 2 A Q E -A 198 0A 131 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.986 360.0-161.4-110.9 122.3 -0.3 36.5 21.2 3 3 A I E -A 197 0A 34 194,-3.3 194,-2.5 -2,-0.5 2,-0.1 -0.934 4.6-150.1-110.6 119.6 0.7 33.0 20.1 4 4 A T - 0 0 70 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.354 13.7-132.0 -80.7 171.3 -0.0 30.1 22.4 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.159 72.9 110.5-118.8 22.5 2.1 27.0 22.4 6 6 A W S S+ 0 0 198 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.805 92.9 16.9 -64.9 -27.7 -0.3 24.3 22.2 7 7 A K S S- 0 0 160 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.835 111.4 -62.9-133.8 173.1 0.8 23.6 18.7 8 8 A R - 0 0 105 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.353 50.3-121.7 -59.7 134.7 3.9 24.6 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.519 47.4 169.2 -82.2 81.2 4.1 28.4 16.3 10 10 A L E +D 23 0B 65 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.764 7.2 173.7 -97.1 138.9 4.1 28.5 12.5 11 11 A V E -D 22 0B 20 11,-2.7 11,-2.8 -2,-0.4 2,-0.4 -0.898 34.1-101.2-136.7 164.2 3.7 31.7 10.5 12 12 A T E -D 21 0B 88 -2,-0.3 55,-2.7 9,-0.2 2,-0.3 -0.732 38.7-174.1 -86.7 136.8 3.8 32.7 6.9 13 13 A I E -DE 20 66B 1 7,-3.1 7,-2.3 -2,-0.4 2,-0.5 -0.898 18.7-144.4-124.6 156.6 7.0 34.4 5.7 14 14 A K E +DE 19 65B 100 51,-2.1 51,-1.9 -2,-0.3 2,-0.4 -0.994 29.7 160.4-121.7 123.6 8.0 36.1 2.5 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.4 -2,-0.5 49,-0.1 -0.991 65.7 -5.3-144.5 131.3 11.6 35.7 1.4 16 16 A G T 3 S- 0 0 47 47,-0.5 21,-0.1 -2,-0.4 3,-0.1 0.813 129.5 -55.5 56.5 32.0 13.2 36.1 -2.0 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.459 116.9 113.7 84.9 -4.0 9.8 36.6 -3.5 18 18 A Q E < -D 15 0B 84 -3,-2.4 -3,-2.4 2,-0.0 2,-0.4 -0.844 61.8-135.4-111.0 140.1 8.6 33.3 -2.1 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.815 34.5 166.4 -89.5 134.7 5.9 32.5 0.5 20 20 A K E -D 13 0B 30 -7,-2.3 -7,-3.1 -2,-0.4 2,-0.4 -0.938 36.4-118.4-141.4 159.1 6.9 29.9 3.0 21 21 A E E +D 12 0B 126 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.839 39.0 179.5 -91.9 136.1 5.8 28.5 6.3 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.7 -2,-0.4 2,-0.4 -0.986 27.3-120.0-143.1 154.5 8.2 28.9 9.2 23 23 A L E -Df 10 84B 5 60,-2.8 62,-3.0 -2,-0.3 2,-0.8 -0.756 21.3-132.7 -90.5 127.6 8.6 28.1 12.9 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.764 35.8-173.8 -80.0 109.5 9.1 30.9 15.4 25 25 A D > - 0 0 14 60,-2.7 3,-1.5 -2,-0.8 62,-0.3 -0.866 29.7-179.7-125.0 100.0 11.9 29.4 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.696 88.0 61.8 -69.1 -15.3 13.3 31.1 20.5 27 27 A G T 3 S+ 0 0 15 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.496 88.0 85.5 -85.6 -8.0 15.8 28.2 20.7 28 28 A A < - 0 0 17 -3,-1.5 59,-3.0 57,-0.2 60,-0.2 -0.839 62.3-158.7 -98.6 120.6 17.4 29.0 17.4 29 29 A D S S+ 0 0 58 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.915 78.4 18.3 -63.0 -40.7 20.2 31.6 17.4 30 30 A D S S- 0 0 53 57,-0.2 2,-0.3 56,-0.1 57,-0.2 -0.852 87.0 -96.1-133.2 164.5 19.8 32.4 13.7 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.7 -2,-0.3 2,-0.4 -0.625 36.2-172.9 -78.3 133.3 17.2 31.9 10.9 32 32 A V E -gH 76 84B 4 52,-2.0 52,-3.0 -2,-0.3 2,-0.3 -0.997 0.4-171.1-137.4 126.8 17.6 28.9 8.7 33 33 A I E -g 77 0B 0 43,-2.7 45,-2.2 -2,-0.4 47,-0.2 -0.899 29.6-100.4-118.4 146.2 15.6 28.2 5.6 34 34 A E S S- 0 0 81 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.102 70.2 -53.7 -54.5 160.9 15.3 25.2 3.3 35 35 A E S S+ 0 0 111 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.105 80.1 132.2 -52.0 129.9 17.2 25.2 0.0 36 36 A M - 0 0 14 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.940 55.2 -96.3-165.0 162.9 16.5 28.3 -2.1 37 37 A S - 0 0 103 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.745 36.8-179.0 -89.4 140.0 18.4 30.9 -4.1 38 38 A L - 0 0 17 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.956 28.9-106.8-130.5 154.1 19.1 34.3 -2.5 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.406 71.6 17.5 -76.2 155.3 20.9 37.2 -4.1 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.258 94.6 -20.1 90.2-168.6 24.4 38.3 -3.1 41 41 A R + 0 0 230 19,-0.1 19,-0.5 -2,-0.1 2,-0.3 -0.380 54.8 178.9 -77.9 153.5 27.5 37.0 -1.4 42 42 A W E -I 59 0B 131 17,-0.2 17,-0.2 -2,-0.1 -2,-0.0 -0.967 13.7-157.0-146.3 166.3 27.5 34.1 0.9 43 43 A K E -I 58 0B 112 15,-1.5 15,-3.1 -2,-0.3 2,-0.1 -0.986 30.4-100.1-142.5 151.0 29.9 32.1 3.0 44 44 A P E +I 57 0B 82 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.397 40.9 171.3 -74.9 154.0 29.7 28.5 4.4 45 45 A K E -I 56 0B 75 11,-2.2 11,-2.8 -2,-0.1 2,-0.4 -0.970 26.2-135.4-150.6 153.0 28.8 27.8 8.0 46 46 A M E -I 55 0B 122 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.961 20.2-172.4-111.5 137.3 28.0 24.8 10.2 47 47 A I E -I 54 0B 33 7,-2.3 7,-2.4 -2,-0.4 2,-0.3 -0.959 8.2-160.0-126.8 147.7 25.1 24.8 12.6 48 48 A G E +I 53 0B 41 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.881 23.8 130.9-135.2 155.2 24.3 22.2 15.1 49 49 A G E > -I 52 0B 21 3,-2.2 3,-2.2 -2,-0.3 2,-0.2 -0.807 64.9 -10.3-167.1-154.5 21.5 20.9 17.2 50 50 A V T 3 S+ 0 0 17 1,-0.3 101,-2.0 -2,-0.2 102,-0.6 -0.458 132.8 22.7 -62.1 135.4 19.8 17.7 18.2 51 51 A G T 3 S- 0 0 34 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.380 122.9 -87.8 85.9 -6.0 21.1 15.1 15.8 52 52 A G E < -I 49 0B 26 -3,-2.2 -3,-2.2 100,-0.1 99,-0.3 -0.756 64.9 -29.8 108.2-154.4 24.4 17.0 15.0 53 53 A F E -I 48 0B 149 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.738 36.5-163.1-115.3 153.2 25.4 19.5 12.5 54 54 A I E -I 47 0B 22 -7,-2.4 -7,-2.3 -2,-0.3 2,-0.4 -0.958 25.0-119.8-127.6 151.3 24.5 20.6 8.9 55 55 A K E +I 46 0B 140 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.782 38.3 173.9 -90.0 133.5 26.3 22.8 6.5 56 56 A V E -I 45 0B 3 -11,-2.8 -11,-2.2 -2,-0.4 2,-0.5 -0.852 33.0-114.6-132.1 164.8 24.5 26.0 5.3 57 57 A R E -IJ 44 77B 48 20,-2.6 20,-2.3 -2,-0.3 2,-0.6 -0.926 28.3-142.0-100.8 129.2 25.2 29.1 3.3 58 58 A Q E -IJ 43 76B 32 -15,-3.1 -15,-1.5 -2,-0.5 2,-0.5 -0.863 18.5-176.3 -98.0 116.0 25.2 32.3 5.2 59 59 A Y E -IJ 42 75B 11 16,-2.5 16,-2.8 -2,-0.6 3,-0.3 -0.945 12.3-152.7-108.6 128.1 23.6 35.3 3.4 60 60 A D E + 0 0 73 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.653 67.3 23.1-100.2 159.0 23.8 38.7 5.2 61 61 A Q E S+ 0 0 163 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.916 77.9 157.2 57.0 50.1 21.4 41.7 4.9 62 62 A I E - J 0 73B 16 11,-2.7 11,-2.0 -3,-0.3 2,-0.4 -0.894 36.0-135.1-104.4 135.8 18.4 39.7 3.6 63 63 A I E + J 0 72B 105 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.724 24.7 178.1 -92.4 134.3 14.9 41.1 4.0 64 64 A I E -EJ 15 71B 1 7,-2.0 7,-2.5 -2,-0.4 2,-0.5 -0.922 23.7-142.3-124.8 152.6 12.2 38.8 5.2 65 65 A E E -EJ 14 70B 74 -51,-1.9 -51,-2.1 -2,-0.3 2,-0.6 -0.997 21.2-165.9-109.8 121.5 8.5 39.6 5.9 66 66 A I E > -EJ 13 69B 0 3,-3.4 3,-1.9 -2,-0.5 -53,-0.2 -0.946 69.0 -31.8-117.8 109.1 7.4 37.6 9.0 67 67 A A T 3 S- 0 0 41 -55,-2.7 -1,-0.2 -2,-0.6 -54,-0.1 0.881 129.7 -42.5 49.3 40.5 3.7 37.4 9.6 68 68 A G T 3 S+ 0 0 59 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.489 118.5 110.8 91.8 -3.9 3.4 40.9 8.1 69 69 A H E < - J 0 66B 72 -3,-1.9 -3,-3.4 2,-0.0 2,-0.3 -0.934 59.7-138.6-114.3 123.9 6.4 42.4 9.8 70 70 A K E + J 0 65B 160 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.564 28.6 163.7 -82.1 137.6 9.6 43.3 7.9 71 71 A A E - J 0 64B 9 -7,-2.5 -7,-2.0 -2,-0.3 2,-0.4 -0.924 22.2-146.9-138.3 170.1 13.0 42.6 9.2 72 72 A I E + J 0 63B 86 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.999 40.8 96.6-137.1 142.2 16.5 42.4 7.9 73 73 A G E - 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