==== 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/HYDROLASE INHIBITOR 16-SEP-96 1ODW . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR N.THANKI,J.KERVINEN,A.WLODAWER . 199 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9561.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 35.2 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 . 22 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 5.0 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 2 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 0 PARALLEL BRIDGES PER LADDER . 2 3 2 0 1 1 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 89 0, 0.0 198,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 172.7 -2.6 7.0 34.9 2 2 A Q E -A 198 0A 123 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.927 360.0-160.5-118.5 105.6 1.2 6.3 34.7 3 3 A V E -A 197 0A 33 194,-2.8 194,-2.3 -2,-0.5 2,-0.2 -0.723 1.4-156.7 -90.9 125.8 2.0 3.3 32.7 4 4 A T - 0 0 73 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.591 15.6-134.4 -93.9 161.2 5.4 1.7 33.2 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 -2,-0.2 185,-0.1 0.235 73.7 110.6-108.9 21.3 6.8 -0.4 30.3 6 6 A W S S+ 0 0 174 185,-0.1 2,-0.2 2,-0.1 -1,-0.2 0.863 94.9 24.2 -56.9 -31.3 8.1 -3.5 32.2 7 7 A Q S S- 0 0 160 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.774 112.6 -70.7-121.8 167.9 5.1 -5.1 30.4 8 8 A R - 0 0 125 -2,-0.2 2,-2.5 1,-0.1 119,-0.1 -0.330 51.0-114.0 -59.4 136.7 3.3 -4.3 27.2 9 9 A P + 0 0 3 0, 0.0 15,-1.9 0, 0.0 2,-0.4 -0.378 52.0 170.1 -77.5 65.1 1.2 -1.2 27.6 10 10 A L E +D 23 0B 70 -2,-2.5 2,-0.3 13,-0.2 13,-0.2 -0.738 6.6 175.2 -83.7 125.9 -2.2 -3.0 27.2 11 11 A V E -D 22 0B 15 11,-2.3 11,-3.0 -2,-0.4 2,-0.4 -0.795 32.6-113.8-125.2 159.4 -5.4 -1.1 28.0 12 12 A T E -D 21 0B 77 -2,-0.3 55,-1.2 9,-0.3 9,-0.3 -0.849 34.1-168.8 -95.7 131.4 -9.1 -2.1 27.6 13 13 A I E -DE 20 66B 1 7,-3.9 7,-2.4 -2,-0.4 2,-0.5 -0.763 16.2-140.6-117.4 164.6 -10.9 -0.0 25.1 14 14 A K E +DE 19 65B 102 51,-1.4 51,-1.6 -2,-0.3 2,-0.4 -0.999 30.5 165.7-124.3 120.2 -14.7 0.1 24.4 15 15 A I E > -DE 18 64B 2 3,-3.7 3,-0.9 -2,-0.5 49,-0.1 -0.962 68.1 -9.0-145.4 128.3 -15.6 0.3 20.7 16 16 A G T 3 S- 0 0 57 47,-0.5 3,-0.1 -2,-0.4 21,-0.1 0.826 130.9 -54.9 58.0 35.0 -19.0 -0.3 19.1 17 17 A G T 3 S+ 0 0 62 1,-0.3 2,-0.5 0, 0.0 -1,-0.3 0.575 116.7 118.5 73.1 18.2 -20.2 -1.6 22.6 18 18 A Q E < -D 15 0B 101 -3,-0.9 -3,-3.7 2,-0.0 2,-0.5 -0.940 59.5-143.4-115.3 137.1 -17.4 -4.1 22.7 19 19 A L E +D 14 0B 114 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.3 -0.877 32.1 167.0 -93.8 130.4 -14.6 -4.1 25.3 20 20 A K E -D 13 0B 52 -7,-2.4 -7,-3.9 -2,-0.5 2,-0.4 -0.888 35.7-119.0-138.3 163.2 -11.2 -5.1 23.7 21 21 A E E +D 12 0B 115 -2,-0.3 62,-0.5 -9,-0.3 2,-0.3 -0.875 37.5 173.3-100.8 139.2 -7.6 -4.9 24.8 22 22 A A E -Df 11 83B 0 -11,-3.0 -11,-2.3 -2,-0.4 2,-0.3 -0.957 30.1-114.0-147.1 155.7 -5.3 -2.7 22.7 23 23 A L E -Df 10 84B 3 60,-2.5 62,-3.6 -2,-0.3 2,-0.8 -0.749 20.3-130.9 -91.7 139.2 -1.7 -1.6 22.9 24 24 A L E - f 0 85B 0 -15,-1.9 2,-0.6 -2,-0.3 62,-0.2 -0.814 35.6-174.7 -90.0 119.8 -0.8 2.1 23.4 25 25 A D > - 0 0 0 60,-2.9 3,-1.2 -2,-0.8 62,-0.2 -0.853 28.8-178.3-125.9 100.4 1.8 2.5 20.6 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.617 86.4 66.9 -72.9 -5.5 3.7 5.7 20.2 27 27 A G T 3 S+ 0 0 0 81,-0.1 2,-0.4 96,-0.1 -1,-0.3 0.735 88.1 80.6 -85.2 -19.3 5.4 4.0 17.2 28 28 A A < - 0 0 0 -3,-1.2 59,-2.6 173,-0.3 60,-0.1 -0.731 57.5-164.2 -98.3 132.1 2.2 3.9 15.2 29 29 A D S S+ 0 0 42 -2,-0.4 59,-1.2 57,-0.2 2,-0.2 0.825 80.5 33.1 -76.7 -26.7 0.8 6.9 13.3 30 30 A D S S- 0 0 60 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.689 83.1-111.3-129.1 162.1 -2.6 5.2 13.1 31 31 A T - 0 0 0 43,-0.4 45,-2.5 -2,-0.2 2,-0.4 -0.949 31.4-171.7-101.1 122.1 -4.8 2.9 15.1 32 32 A V E -gH 76 84B 0 52,-0.7 52,-3.8 -2,-0.5 2,-0.3 -0.981 5.7-167.2-119.7 122.3 -5.3 -0.5 13.5 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.5 -2,-0.4 47,-0.2 -0.791 27.6 -97.0-115.0 153.5 -7.8 -3.0 15.1 34 34 A E - 0 0 70 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.136 69.0 -63.5 -51.4 160.2 -8.5 -6.7 14.7 35 35 A E S S+ 0 0 113 45,-0.2 2,-0.3 43,-0.1 -1,-0.2 -0.196 74.2 151.9 -58.9 131.6 -11.3 -7.6 12.2 36 36 A M - 0 0 21 -3,-0.2 2,-1.0 2,-0.1 -3,-0.1 -0.983 50.3-116.3-160.8 158.9 -14.7 -6.3 13.3 37 37 A S + 0 0 117 -2,-0.3 -2,-0.0 -21,-0.1 3,-0.0 -0.848 39.9 176.2-101.3 93.7 -18.0 -5.2 12.0 38 38 A L - 0 0 15 -2,-1.0 2,-0.2 2,-0.1 -2,-0.1 -0.727 37.3-100.8 -94.1 155.9 -18.2 -1.5 13.0 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.473 75.5 37.4 -77.4 137.0 -21.2 0.5 11.8 40 40 A G S S- 0 0 62 -2,-0.2 2,-0.4 19,-0.1 -2,-0.1 -0.601 87.1 -40.2 122.6 176.7 -20.7 2.7 8.8 41 41 A R - 0 0 227 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.745 53.1-173.8 -87.4 120.1 -19.2 3.5 5.4 42 42 A W E -I 59 0B 119 -2,-0.4 17,-0.2 17,-0.1 15,-0.0 -0.796 16.8-148.0-120.1 165.0 -15.6 2.5 4.9 43 43 A K E -I 58 0B 65 15,-1.4 15,-3.1 -2,-0.3 13,-0.0 -0.982 28.3-113.7-129.3 135.9 -12.9 2.9 2.2 44 44 A P E +I 57 0B 67 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.296 42.2 172.6 -66.5 153.1 -10.2 0.3 1.5 45 45 A K E -I 56 0B 87 11,-2.1 11,-2.8 2,-0.0 2,-0.4 -0.954 26.6-136.4-155.0 166.6 -6.6 1.5 2.3 46 46 A M E -I 55 0B 99 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.983 23.2-176.8-127.9 141.2 -3.1 -0.1 2.4 47 47 A I E -I 54 0B 22 7,-2.2 7,-2.5 -2,-0.4 2,-0.4 -0.980 15.2-136.0-142.3 145.7 -0.8 0.7 5.3 48 48 A G E +I 53 0B 23 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.820 21.4 170.7-108.4 144.2 2.8 -0.3 5.9 49 49 A G E > -I 52 0B 7 3,-2.6 3,-1.0 152,-0.5 102,-0.1 -0.470 60.2 -70.1-129.8-171.5 4.5 -1.6 9.1 50 50 A I T 3 S+ 0 0 28 1,-0.2 101,-0.1 -2,-0.2 3,-0.1 0.751 131.7 48.2 -65.3 -25.7 8.0 -3.1 9.5 51 51 A G T 3 S- 0 0 25 99,-2.0 2,-0.3 1,-0.3 -1,-0.2 0.585 121.2 -89.8 -91.5 -4.9 7.1 -6.3 7.6 52 52 A G E < -I 49 0B 27 -3,-1.0 -3,-2.6 98,-0.5 -1,-0.3 -0.915 64.0 -26.0 135.0-160.1 5.4 -4.7 4.6 53 53 A F E -I 48 0B 143 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.688 41.3-172.9 -96.9 150.4 1.8 -3.6 3.6 54 54 A I E -I 47 0B 19 -7,-2.5 -7,-2.2 -2,-0.3 2,-0.4 -0.918 24.8-121.1-134.5 154.4 -1.6 -4.7 4.7 55 55 A K E +I 46 0B 110 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.3 -0.823 36.8 175.8 -97.7 133.7 -5.1 -3.8 3.3 56 56 A V E -I 45 0B 3 -11,-2.8 -11,-2.1 -2,-0.4 2,-0.5 -0.855 33.1-117.4-135.6 169.3 -7.5 -2.3 5.8 57 57 A R E -IJ 44 77B 44 20,-2.6 20,-2.6 -2,-0.3 2,-0.5 -0.937 31.0-141.1-106.7 131.2 -10.9 -0.8 5.9 58 58 A Q E -IJ 43 76B 41 -15,-3.1 -15,-1.4 -2,-0.5 2,-0.4 -0.867 18.1-173.9 -97.5 126.8 -10.8 2.8 6.9 59 59 A Y E -IJ 42 75B 7 16,-2.8 16,-3.6 -2,-0.5 3,-0.3 -0.992 11.0-155.1-122.2 125.4 -13.7 4.1 9.2 60 60 A D E + 0 0 74 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.702 64.9 16.6-101.3 156.7 -13.8 7.7 10.0 61 61 A Q E S+ 0 0 160 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.695 78.2 162.1 50.0 49.0 -15.3 9.6 13.0 62 62 A I E - J 0 73B 21 11,-2.6 11,-2.2 -3,-0.3 2,-0.3 -0.744 35.2-130.3-100.1 136.0 -15.6 6.6 15.3 63 63 A L E + J 0 72B 84 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.684 31.0 172.3 -88.2 131.4 -16.0 6.9 19.1 64 64 A I E -EJ 15 71B 1 7,-2.3 7,-1.6 -2,-0.3 2,-0.5 -0.964 23.6-144.2-141.3 140.3 -13.7 4.9 21.2 65 65 A E E -EJ 14 70B 65 -51,-1.6 -51,-1.4 -2,-0.3 2,-0.7 -0.978 12.2-170.1-106.2 121.0 -13.2 5.0 25.0 66 66 A I E > S-EJ 13 69B 0 3,-3.2 3,-1.1 -2,-0.5 -53,-0.2 -0.899 79.5 -26.7-114.0 101.7 -9.6 4.5 26.2 67 67 A C T 3 S- 0 0 60 -55,-1.2 -1,-0.2 -2,-0.7 3,-0.1 0.918 127.4 -51.3 61.7 39.6 -9.5 4.0 30.0 68 68 A G T 3 S+ 0 0 53 1,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.593 112.8 124.0 72.8 12.3 -12.6 6.0 30.1 69 69 A H E < - J 0 66B 65 -3,-1.1 -3,-3.2 2,-0.0 2,-0.3 -0.915 59.1-125.9-101.0 141.8 -11.2 8.9 28.0 70 70 A K E + J 0 65B 120 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.527 31.4 170.2 -90.2 138.3 -13.1 9.8 24.8 71 71 A A E - J 0 64B 1 -7,-1.6 -7,-2.3 -2,-0.3 2,-0.4 -0.990 12.5-167.3-144.3 142.4 -11.6 9.9 21.4 72 72 A I E + J 0 63B 86 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.952 41.7 89.0-139.7 118.7 -13.3 10.3 18.1 73 73 A G E - J 0 62B 11 -11,-2.2 -11,-2.6 -2,-0.4 2,-0.2 -0.919 69.3 -23.2-177.3-160.8 -11.3 9.7 14.9 74 74 A T E - 0 0 41 -2,-0.3 2,-0.4 -13,-0.2 -43,-0.4 -0.463 43.2-172.6 -81.8 141.5 -10.1 7.3 12.3 75 75 A V E - J 0 59B 0 -16,-3.6 -16,-2.8 -2,-0.2 2,-0.5 -0.996 11.8-152.0-135.6 131.7 -9.8 3.6 12.8 76 76 A L E -gJ 32 58B 6 -45,-2.5 -43,-3.0 -2,-0.4 2,-0.4 -0.923 10.6-161.1-100.4 128.5 -8.3 1.1 10.4 77 77 A V E +gJ 33 57B 0 -20,-2.6 -20,-2.6 -2,-0.5 -43,-0.2 -0.953 36.2 113.2-108.6 133.9 -9.7 -2.4 10.7 78 78 A G S S- 0 0 0 -45,-2.5 2,-2.3 -2,-0.4 -43,-0.1 -0.963 71.9 -44.1 179.5 178.5 -7.5 -5.2 9.2 79 79 A P + 0 0 91 0, 0.0 72,-0.3 0, 0.0 -45,-0.1 -0.284 69.1 149.8 -69.8 77.0 -5.4 -8.3 9.8 80 80 A T - 0 0 7 -2,-2.3 -45,-0.2 -47,-0.2 -2,-0.1 -0.884 49.8-139.2-110.7 138.2 -3.3 -7.3 12.8 81 81 A P S S+ 0 0 102 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.718 92.9 19.9 -65.0 -20.9 -2.0 -9.7 15.5 82 82 A V S S- 0 0 44 -50,-0.1 2,-0.3 -59,-0.0 -60,-0.1 -0.990 86.4-105.7-144.7 155.4 -2.9 -7.1 18.2 83 83 A N E -f 22 0B 9 -62,-0.5 -60,-2.5 -2,-0.3 2,-0.5 -0.622 42.8-158.5 -79.8 132.6 -5.3 -4.0 18.4 84 84 A I E -fH 23 32B 0 -52,-3.8 -52,-0.7 -2,-0.3 2,-0.7 -0.936 15.6-152.9-124.3 131.7 -3.0 -0.9 18.3 85 85 A I E -f 24 0B 0 -62,-3.6 -60,-2.9 -2,-0.5 -57,-0.2 -0.927 27.4-165.5 -97.6 118.7 -3.8 2.6 19.5 86 86 A G >> - 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