==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-MAY-98 1BDQ . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR M.A.SWAIRJO,S.S.ABDEL-MEGUID . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10130.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 8.1 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 . 31 15.7 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 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 RESIDUES PER ALPHA HELIX . 0 1 2 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 PARALLEL BRIDGES PER LADDER . 2 0 5 0 0 3 1 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 86 0, 0.0 198,-1.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0-179.5 -13.0 39.2 29.6 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.4 197,-0.2 196,-0.2 -0.995 360.0-159.7-122.4 120.8 -14.6 37.5 26.5 3 3 A I E -A 197 0A 23 194,-2.2 194,-1.6 -2,-0.4 2,-0.5 -0.924 8.8-144.9-105.8 132.8 -12.2 34.9 24.8 4 4 A T E > -A 196 0A 65 -2,-0.4 3,-0.9 192,-0.2 192,-0.2 -0.830 16.7-134.7 -94.0 134.7 -13.0 33.8 21.2 5 5 A L T 3 S+ 0 0 1 190,-1.0 186,-0.2 -2,-0.5 185,-0.1 0.175 82.7 97.7 -79.8 23.5 -12.1 30.2 20.8 6 6 A W T 3 S+ 0 0 182 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.726 90.7 47.3 -79.5 -16.4 -10.2 30.5 17.4 7 7 A Q S < S- 0 0 112 -3,-0.9 -4,-0.0 180,-0.0 0, 0.0 -0.896 109.7 -94.5-120.3 143.2 -7.1 30.5 19.6 8 8 A R - 0 0 106 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.436 41.8-119.3 -61.0 133.1 -6.5 28.0 22.5 9 9 A P + 0 0 3 0, 0.0 15,-2.3 0, 0.0 2,-0.4 -0.427 49.9 163.5 -85.3 68.1 -7.7 29.8 25.7 10 10 A L E +D 23 0B 71 -2,-2.1 13,-0.3 13,-0.2 2,-0.2 -0.738 10.8 179.8 -86.0 130.2 -4.4 29.8 27.6 11 11 A V E -D 22 0B 19 11,-3.4 11,-2.3 -2,-0.4 2,-0.4 -0.727 30.5-101.7-125.0 168.6 -4.3 32.2 30.5 12 12 A T E -D 21 0B 84 -2,-0.2 55,-2.8 9,-0.2 2,-0.3 -0.826 36.4-169.8 -98.0 138.0 -1.5 33.0 33.1 13 13 A I E -DE 20 66B 2 7,-2.2 7,-1.6 -2,-0.4 2,-0.5 -0.906 17.2-154.3-127.3 152.9 -1.7 31.5 36.6 14 14 A K E +DE 19 65B 105 51,-2.2 51,-2.4 -2,-0.3 2,-0.4 -0.997 24.7 170.8-127.0 114.7 0.3 32.1 39.8 15 15 A I E > -DE 18 64B 0 3,-2.9 3,-2.6 -2,-0.5 49,-0.2 -0.990 65.0 -22.1-135.4 120.4 0.3 29.1 42.0 16 16 A G T 3 S- 0 0 55 47,-0.9 3,-0.1 -2,-0.4 48,-0.1 0.733 127.0 -48.7 51.8 32.7 2.5 28.7 45.2 17 17 A G T 3 S+ 0 0 67 1,-0.4 -1,-0.3 0, 0.0 2,-0.3 0.267 119.0 106.3 94.2 -9.1 5.0 31.3 44.0 18 18 A Q E < -D 15 0B 53 -3,-2.6 -3,-2.9 19,-0.0 2,-0.4 -0.757 56.6-150.6-101.7 151.8 5.4 29.8 40.5 19 19 A L E +D 14 0B 124 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.984 29.7 151.3-121.0 129.5 3.9 31.4 37.3 20 20 A K E -D 13 0B 86 -7,-1.6 -7,-2.2 -2,-0.4 2,-0.4 -0.944 44.8 -96.5-151.9 164.6 2.9 29.0 34.4 21 21 A E E -D 12 0B 113 -2,-0.3 62,-0.5 -9,-0.2 2,-0.4 -0.771 37.8-176.7 -95.1 135.4 0.4 28.9 31.5 22 22 A A E -Df 11 83B 0 -11,-2.3 -11,-3.4 -2,-0.4 2,-0.3 -0.988 21.9-131.4-132.8 142.9 -2.9 27.0 31.9 23 23 A L E -Df 10 84B 3 60,-2.5 62,-1.6 -2,-0.4 2,-0.7 -0.729 24.1-123.7 -89.7 133.1 -5.8 26.4 29.5 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.6 -2,-0.3 62,-0.2 -0.758 34.9-165.6 -78.9 116.1 -9.4 27.1 30.7 25 25 A D > - 0 0 15 60,-2.8 3,-1.2 -2,-0.7 62,-0.4 -0.862 23.1-178.7-113.1 102.4 -10.9 23.6 30.1 26 26 A T T 3 S+ 0 0 0 -2,-0.6 98,-0.1 1,-0.3 -1,-0.1 0.654 85.8 60.7 -71.2 -12.0 -14.7 23.4 30.2 27 27 A G T 3 S+ 0 0 21 81,-0.1 2,-0.4 96,-0.1 -1,-0.3 0.002 91.1 82.9-102.3 24.2 -14.5 19.6 29.6 28 28 A A < - 0 0 15 -3,-1.2 59,-3.2 57,-0.1 60,-0.1 -0.999 54.6-169.0-132.5 122.2 -12.5 19.0 32.7 29 29 A D S S+ 0 0 62 -2,-0.4 59,-1.7 57,-0.2 2,-0.3 0.805 79.3 42.1 -76.1 -37.7 -14.1 18.6 36.1 30 30 A D S S- 0 0 35 57,-0.2 2,-0.4 58,-0.1 57,-0.2 -0.757 83.1-119.8-111.4 159.6 -10.8 18.8 37.9 31 31 A S E -g 75 0B 0 43,-0.9 45,-2.0 -2,-0.3 2,-0.4 -0.831 27.5-171.1 -98.1 136.4 -7.7 21.1 37.5 32 32 A I E +gH 76 84B 9 52,-1.0 52,-3.0 -2,-0.4 2,-0.3 -0.997 5.3 178.5-131.9 132.4 -4.4 19.3 36.7 33 33 A V E -g 77 0B 0 43,-2.6 45,-2.6 -2,-0.4 2,-0.3 -0.921 12.3-151.1-131.5 154.0 -1.0 21.2 36.7 34 34 A A S S+ 0 0 23 -2,-0.3 3,-0.1 43,-0.2 49,-0.1 -0.954 71.3 20.2-129.7 147.2 2.6 19.7 36.0 35 35 A G S S+ 0 0 58 -2,-0.3 2,-0.6 1,-0.2 -1,-0.1 0.546 81.7 129.9 76.5 13.7 6.0 20.8 37.3 36 36 A I - 0 0 6 -3,-0.1 2,-1.2 -18,-0.0 -1,-0.2 -0.867 51.5-149.4-103.0 112.9 4.6 22.7 40.2 37 37 A E - 0 0 175 -2,-0.6 -19,-0.0 -3,-0.1 -3,-0.0 -0.804 27.1-168.2 -85.6 98.6 6.4 21.6 43.4 38 38 A L - 0 0 16 -2,-1.2 2,-0.1 2,-0.0 39,-0.0 -0.766 12.2-129.5 -95.5 139.2 3.6 22.1 45.8 39 39 A P + 0 0 101 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.480 57.4 35.2 -77.6 157.9 3.8 22.2 49.6 40 40 A G S S- 0 0 61 -2,-0.1 2,-0.4 19,-0.0 -2,-0.0 -0.706 90.4 -30.3 112.4-162.8 1.7 20.3 52.1 41 41 A R - 0 0 234 -2,-0.3 19,-0.4 19,-0.1 2,-0.3 -0.819 54.3-164.1 -98.5 141.8 -0.1 17.0 52.6 42 42 A W - 0 0 131 -2,-0.4 17,-0.2 17,-0.1 -2,-0.0 -0.945 8.8-161.8-131.6 149.5 -1.5 15.2 49.6 43 43 A K E -I 58 0B 134 15,-2.5 15,-2.8 -2,-0.3 2,-0.2 -0.631 32.8 -95.2-110.2 165.2 -4.0 12.3 49.1 44 44 A P E +I 57 0B 89 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.572 35.4 172.4 -78.3 162.9 -4.5 10.1 45.9 45 45 A K E -I 56 0B 65 11,-1.1 11,-1.8 -2,-0.2 2,-0.6 -0.917 20.4-154.8-163.4 135.4 -6.7 10.4 43.0 46 46 A M E -I 55 0B 128 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.999 29.0-174.5-119.8 112.0 -6.7 8.3 39.8 47 47 A V E -I 54 0B 21 7,-1.5 7,-1.2 -2,-0.6 2,-0.4 -0.764 4.2-148.9-108.9 160.2 -8.4 10.6 37.4 48 48 A G E +I 53 0B 65 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.993 24.9 151.4-150.9 152.0 -9.3 9.8 33.9 49 49 A G - 0 0 25 3,-2.9 2,-0.4 -2,-0.4 -21,-0.0 -0.456 58.0 -43.6-137.2-157.2 -9.8 10.9 30.4 50 50 A I S S+ 0 0 39 1,-0.2 100,-0.1 -2,-0.2 130,-0.1 -0.696 126.2 36.2 -85.8 141.6 -9.7 9.6 26.9 51 51 A G S S- 0 0 43 -2,-0.4 2,-0.4 128,-0.3 -1,-0.2 -0.446 121.8-109.5 103.4 -49.9 -6.7 7.5 26.3 52 52 A G + 0 0 25 98,-0.5 -3,-2.9 100,-0.1 2,-0.1 -0.980 62.6 19.8 146.8-114.3 -7.3 6.3 29.8 53 53 A F E +I 48 0B 161 -2,-0.4 2,-0.3 98,-0.2 -5,-0.2 -0.408 34.1 178.5-110.0 160.1 -5.7 6.8 32.9 54 54 A I E -I 47 0B 10 -7,-1.2 -7,-1.5 -2,-0.1 2,-0.6 -0.959 25.5-132.5-160.8 140.6 -3.2 8.9 34.9 55 55 A K E +I 46 0B 139 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.902 35.6 170.9 -99.3 118.4 -1.9 8.8 38.4 56 56 A V E -I 45 0B 10 -11,-1.8 -11,-1.1 -2,-0.6 2,-0.5 -0.842 33.4-121.5-127.5 162.1 -2.1 12.3 40.1 57 57 A R E -IJ 44 77B 107 20,-2.0 20,-1.7 -2,-0.3 2,-0.6 -0.903 26.9-138.2-104.2 134.0 -1.5 13.6 43.6 58 58 A Q E -IJ 43 76B 25 -15,-2.8 -15,-2.5 -2,-0.5 2,-0.4 -0.876 22.3-179.3 -97.2 115.1 -4.5 15.4 45.0 59 59 A Y E - J 0 75B 10 16,-2.2 16,-1.9 -2,-0.6 3,-0.3 -0.966 10.8-159.1-115.5 130.3 -3.7 18.6 47.0 60 60 A D E + 0 0 96 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.618 65.5 23.9-102.9 169.9 -6.7 20.5 48.5 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.796 76.4 157.9 38.9 48.7 -6.9 24.2 49.6 62 62 A I E - J 0 73B 21 11,-1.6 11,-1.1 -3,-0.3 2,-0.5 -0.776 43.0-124.7 -95.9 137.6 -4.1 25.4 47.3 63 63 A L E + J 0 72B 97 -2,-0.4 -47,-0.9 9,-0.2 2,-0.4 -0.766 35.9 175.6 -89.0 129.5 -4.2 29.1 46.5 64 64 A I E -EJ 15 71B 0 7,-1.8 7,-2.6 -2,-0.5 2,-0.5 -0.991 19.9-154.0-139.6 133.4 -4.2 29.6 42.7 65 65 A E E -EJ 14 70B 53 -51,-2.4 -51,-2.2 -2,-0.4 2,-0.5 -0.989 9.9-166.5-111.4 118.6 -4.5 32.9 40.9 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-2.3 -2,-0.5 -53,-0.2 -0.964 70.7 -31.9-112.5 111.1 -6.0 32.7 37.4 67 67 A C T 3 S- 0 0 62 -55,-2.8 -1,-0.2 -2,-0.5 -54,-0.1 0.887 127.4 -41.8 40.8 54.1 -5.6 35.9 35.3 68 68 A G T 3 S+ 0 0 57 1,-0.2 2,-0.3 -56,-0.2 -1,-0.3 0.341 119.3 104.5 82.6 -6.3 -5.8 38.2 38.3 69 69 A H E < - J 0 66B 67 -3,-2.3 -3,-2.6 2,-0.0 2,-0.4 -0.851 61.4-141.5-105.4 143.2 -8.7 36.4 40.1 70 70 A K E + J 0 65B 141 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.870 25.4 167.6-106.3 140.1 -7.9 34.2 43.2 71 71 A A E - J 0 64B 5 -7,-2.6 -7,-1.8 -2,-0.4 2,-0.5 -0.951 24.2-141.6-144.8 154.3 -9.7 30.9 43.8 72 72 A I E + J 0 63B 70 -2,-0.3 2,-0.2 -9,-0.2 -9,-0.2 -0.978 44.3 112.2-130.3 119.7 -9.1 28.0 46.2 73 73 A G E - 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