==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-SEP-98 1BWB . COMPND 2 MOLECULE: PROTEIN (HIV-1 PROTEASE); . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR P.ALA,C.H.CHANG . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9722.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 37.9 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 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 . 3 1 4 0 0 2 2 2 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 92 0, 0.0 198,-1.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 163.6 -13.0 39.6 29.7 2 2 A Q E -A 198 0A 122 196,-0.2 2,-0.4 194,-0.0 196,-0.2 -0.793 360.0-161.3 -95.0 145.6 -14.8 37.9 26.9 3 3 A V E -A 197 0A 34 194,-2.8 194,-2.6 -2,-0.4 2,-0.2 -0.996 4.8-150.9-128.4 129.7 -12.7 35.3 25.1 4 4 A T - 0 0 70 -2,-0.4 3,-0.4 192,-0.2 192,-0.1 -0.587 20.2-124.7 -95.1 171.0 -13.4 34.0 21.7 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 -2,-0.2 185,-0.1 0.131 79.2 104.0-110.8 23.9 -12.3 30.6 20.7 6 6 A W S S+ 0 0 183 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.742 93.3 31.3 -74.7 -20.8 -10.3 31.1 17.6 7 7 A Q S S- 0 0 156 -3,-0.4 0, 0.0 3,-0.0 0, 0.0 -0.895 109.3 -79.7-126.9 161.4 -7.2 30.5 19.7 8 8 A R - 0 0 112 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.385 46.4-118.2 -59.8 136.8 -6.7 28.4 22.8 9 9 A P + 0 0 5 0, 0.0 15,-2.9 0, 0.0 2,-0.3 -0.527 48.1 172.6 -81.5 81.6 -8.1 30.2 25.9 10 10 A L E -D 23 0B 73 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.683 8.8-179.6 -91.8 145.3 -4.9 30.6 27.8 11 11 A V E -D 22 0B 12 11,-2.7 11,-2.1 -2,-0.3 2,-0.4 -0.936 28.8-111.0-137.0 156.9 -4.5 32.5 31.0 12 12 A T E -D 21 0B 78 -2,-0.3 55,-2.4 9,-0.2 2,-0.4 -0.791 34.5-173.1 -87.7 132.6 -1.7 33.3 33.5 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.9 -2,-0.4 2,-0.5 -0.919 16.6-151.1-117.1 151.7 -1.9 31.8 36.9 14 14 A K E +DE 19 65B 111 51,-2.8 51,-2.4 -2,-0.4 2,-0.4 -0.991 29.6 157.6-118.9 128.4 0.2 32.3 40.0 15 15 A I E > -DE 18 64B 2 3,-2.7 3,-2.6 -2,-0.5 49,-0.1 -0.987 62.3 -0.0-150.7 132.2 0.4 29.3 42.2 16 16 A G T 3 S- 0 0 37 47,-0.6 3,-0.1 -2,-0.4 21,-0.1 0.855 128.5 -57.6 59.4 32.2 2.8 28.3 44.8 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.417 117.1 109.0 77.4 -0.7 4.9 31.3 44.2 18 18 A Q E < -D 15 0B 69 -3,-2.6 -3,-2.7 0, 0.0 2,-0.5 -0.802 63.9-132.6-117.2 151.1 5.3 30.4 40.5 19 19 A L E +D 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.882 34.6 162.3-102.6 128.3 3.9 31.8 37.4 20 20 A K E -D 13 0B 44 -7,-2.9 -7,-2.9 -2,-0.5 2,-0.3 -0.856 34.5-123.3-138.0 171.7 2.3 29.5 34.8 21 21 A E E +D 12 0B 99 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.892 32.9 179.1-116.8 148.4 0.0 29.5 31.8 22 22 A A E -D 11 0B 0 -11,-2.1 -11,-2.7 -2,-0.3 2,-0.5 -0.985 27.3-115.1-152.0 153.6 -3.1 27.4 31.8 23 23 A L E -Df 10 84B 5 60,-2.6 62,-3.1 -2,-0.3 2,-0.8 -0.796 23.8-128.9 -97.8 133.7 -6.0 26.6 29.6 24 24 A L E - f 0 85B 3 -15,-2.9 2,-0.6 -2,-0.5 62,-0.1 -0.725 35.1-171.4 -79.2 113.0 -9.5 27.5 30.6 25 25 A D > - 0 0 17 60,-2.7 3,-1.5 -2,-0.8 62,-0.3 -0.816 24.9-179.1-121.8 97.5 -11.3 24.2 30.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.662 84.3 59.3 -67.2 -15.8 -15.0 23.9 30.4 27 27 A G T 3 S+ 0 0 14 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.505 88.2 86.0 -87.0 -6.1 -15.0 20.2 29.7 28 28 A A < - 0 0 20 -3,-1.5 59,-3.1 57,-0.2 60,-0.2 -0.803 58.2-161.9-100.4 130.1 -12.8 19.3 32.7 29 29 A D S S+ 0 0 59 -2,-0.5 59,-1.7 57,-0.2 2,-0.2 0.917 76.9 34.7 -73.3 -36.0 -14.4 18.7 36.0 30 30 A D S S- 0 0 62 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.709 85.0-108.7-117.3 161.7 -11.2 19.2 38.0 31 31 A T - 0 0 1 43,-0.4 45,-1.7 -2,-0.2 2,-0.4 -0.793 33.9-172.9 -93.3 134.4 -8.1 21.3 37.7 32 32 A V E -gH 76 84B 6 52,-1.7 52,-3.1 -2,-0.4 2,-0.3 -0.993 1.4-174.0-137.1 121.5 -4.9 19.4 36.6 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.9 -2,-0.4 47,-0.2 -0.849 29.9-103.9-117.4 149.6 -1.4 20.9 36.5 34 34 A E - 0 0 86 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.182 65.5 -61.3 -60.1 162.3 1.9 19.6 35.3 35 35 A E S S+ 0 0 92 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.231 74.5 148.4 -49.8 127.9 4.4 18.5 38.0 36 36 A M - 0 0 16 -3,-0.1 2,-1.0 2,-0.0 -3,-0.0 -0.981 51.1 -84.8-159.6 164.5 5.4 21.2 40.3 37 37 A S + 0 0 93 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.703 48.2 161.2 -80.7 104.0 6.6 22.1 43.8 38 38 A L - 0 0 17 -2,-1.0 2,-0.2 2,-0.1 -2,-0.0 -0.912 32.9-131.2-108.3 145.6 3.7 22.5 46.1 39 39 A P + 0 0 111 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.578 60.6 43.5 -80.9 162.8 4.2 22.3 49.8 40 40 A G S S- 0 0 62 -2,-0.2 2,-0.3 19,-0.0 -2,-0.1 -0.568 87.9 -37.7 116.3-169.5 2.0 20.3 51.9 41 41 A R - 0 0 175 -2,-0.2 19,-0.4 19,-0.1 2,-0.3 -0.730 52.9-179.1 -98.9 149.2 0.2 17.0 52.2 42 42 A W - 0 0 116 -2,-0.3 17,-0.2 17,-0.1 15,-0.0 -0.923 17.7-138.7-144.2 167.5 -1.3 15.3 49.3 43 43 A K E -I 58 0B 51 15,-1.7 15,-3.5 -2,-0.3 2,-0.1 -0.954 27.1-109.4-126.3 144.8 -3.2 12.2 48.4 44 44 A P E +I 57 0B 90 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.480 43.5 169.2 -64.4 145.3 -2.9 9.8 45.4 45 45 A K E -I 56 0B 79 11,-2.6 11,-3.6 -2,-0.1 2,-0.4 -0.985 24.2-145.0-148.6 157.0 -5.8 10.0 43.0 46 46 A M E -I 55 0B 120 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.987 18.6-177.4-122.8 139.8 -6.5 8.7 39.5 47 47 A I E -I 54 0B 17 7,-2.7 7,-2.9 -2,-0.4 2,-0.3 -0.911 15.8-132.5-128.9 161.0 -8.4 10.5 37.0 48 48 A G E +I 53 0B 44 -2,-0.3 5,-0.3 5,-0.3 2,-0.3 -0.765 28.5 153.4-111.3 162.4 -9.4 9.7 33.5 49 49 A G E > -I 52 0B 21 3,-3.0 3,-1.1 -2,-0.3 2,-0.8 -0.856 58.6 -48.7-154.8-166.4 -9.3 11.5 30.2 50 50 A I T 3 S+ 0 0 29 -2,-0.3 102,-0.8 1,-0.2 99,-0.2 -0.702 128.5 30.0 -74.0 117.9 -9.1 10.9 26.6 51 51 A G B 3 S-K 151 0C 29 -2,-0.8 2,-0.4 128,-0.3 102,-0.3 0.106 125.3 -65.3 123.3 -22.0 -6.4 8.4 26.3 52 52 A G E < -I 49 0B 28 -3,-1.1 -3,-3.0 98,-0.7 2,-0.3 -0.994 68.0 -51.6 142.8-153.8 -6.7 6.6 29.6 53 53 A F E -I 48 0B 161 -2,-0.4 2,-0.3 98,-0.3 -5,-0.3 -0.881 41.3-159.7-123.5 152.3 -6.3 7.4 33.2 54 54 A I E -I 47 0B 23 -7,-2.9 -7,-2.7 -2,-0.3 2,-0.5 -0.947 18.5-122.4-132.2 160.2 -3.4 8.9 35.1 55 55 A K E +I 46 0B 142 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.3 -0.837 37.9 172.2 -98.1 131.6 -2.3 9.0 38.6 56 56 A V E -I 45 0B 4 -11,-3.6 -11,-2.6 -2,-0.5 2,-0.5 -0.895 34.0-113.7-133.6 165.8 -2.0 12.3 40.2 57 57 A R E -IJ 44 77B 58 20,-2.5 20,-2.9 -2,-0.3 2,-0.5 -0.884 30.2-144.5 -99.4 130.4 -1.4 13.9 43.6 58 58 A Q E -IJ 43 76B 34 -15,-3.5 -15,-1.7 -2,-0.5 2,-0.4 -0.845 15.5-173.9 -96.8 129.2 -4.3 15.8 45.0 59 59 A Y E - J 0 75B 10 16,-2.9 16,-2.5 -2,-0.5 3,-0.3 -0.973 11.6-152.0-119.2 132.0 -3.7 19.0 47.1 60 60 A D E + 0 0 76 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.659 66.2 17.2-102.7 165.4 -6.6 20.7 48.8 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.799 77.5 159.5 46.3 44.8 -7.2 24.2 49.7 62 62 A I E - J 0 73B 27 11,-2.6 11,-2.4 -3,-0.3 2,-0.4 -0.735 37.8-126.6 -97.1 139.2 -4.5 25.7 47.5 63 63 A L E + J 0 72B 84 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.729 29.2 177.8 -84.7 130.4 -4.6 29.4 46.5 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.1 -2,-0.4 2,-0.5 -0.977 18.6-153.9-127.4 141.3 -4.4 30.2 42.8 65 65 A E E -EJ 14 70B 54 -51,-2.4 -51,-2.8 -2,-0.4 2,-0.5 -0.991 13.9-176.2-119.2 123.5 -4.6 33.5 41.3 66 66 A I E > S-EJ 13 69B 0 3,-2.7 3,-0.8 -2,-0.5 -53,-0.2 -0.988 71.9 -27.3-126.2 114.4 -5.9 33.3 37.7 67 67 A C T 3 S- 0 0 53 -55,-2.4 2,-1.1 -2,-0.5 -53,-0.2 -0.310 126.8 -40.2 50.2-159.2 -5.9 36.7 36.1 68 68 A G T 3 S+ 0 0 70 -3,-0.1 2,-0.5 -55,-0.1 -1,-0.2 -0.045 117.7 109.5 -84.2 43.5 -6.2 39.0 39.1 69 69 A H E < - J 0 66B 63 -2,-1.1 -3,-2.7 -3,-0.8 2,-0.3 -0.972 58.6-146.3-123.2 128.9 -8.7 36.7 40.7 70 70 A K E + J 0 65B 133 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.710 22.7 167.5 -92.2 145.0 -8.0 34.6 43.7 71 71 A A E - J 0 64B 2 -7,-2.1 -7,-2.7 -2,-0.3 2,-0.4 -0.967 21.9-150.0-147.6 152.6 -9.5 31.2 44.2 72 72 A I E + J 0 63B 65 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.987 40.1 122.4-121.7 137.3 -8.8 28.4 46.7 73 73 A G E - J 0 62B 13 -11,-2.4 -11,-2.6 -2,-0.4 2,-0.4 -0.986 60.8 -61.1-169.4-177.4 -9.5 24.9 45.7 74 74 A T E - 0 0 44 -2,-0.3 -43,-0.4 -14,-0.2 2,-0.4 -0.714 46.0-169.2 -76.4 133.1 -8.3 21.4 45.1 75 75 A V E - J 0 59B 0 -16,-2.5 -16,-2.9 -2,-0.4 2,-0.5 -0.959 11.7-148.3-123.4 147.0 -5.6 21.1 42.5 76 76 A L E -gJ 32 58B 2 -45,-1.7 -43,-3.0 -2,-0.4 2,-0.4 -0.927 12.2-160.5-109.0 131.5 -4.3 17.9 41.0 77 77 A V E +gJ 33 57B 0 -20,-2.9 -20,-2.5 -2,-0.5 -43,-0.2 -0.943 36.5 99.4-116.6 138.6 -0.7 17.8 40.0 78 78 A G S S- 0 0 0 -45,-2.9 2,-1.8 -2,-0.4 -43,-0.4 -0.985 75.9 -37.9 173.7-170.3 0.5 15.2 37.6 79 79 A P + 0 0 73 0, 0.0 72,-0.3 0, 0.0 -45,-0.1 -0.322 68.0 141.9 -85.9 59.2 1.6 14.3 34.1 80 80 A T - 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