==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-MAR-11 3R4B . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.A.SCHIFFER,M.N.L.NALAM . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9549.0 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 . 70 35.4 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 . 25 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 6.1 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 4 1 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 96 0, 0.0 198,-1.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 171.6 13.7 13.6 28.9 2 2 A Q E -A 198 0A 123 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.982 360.0-159.7-114.7 129.6 17.3 14.0 27.8 3 3 A I E -A 197 0A 32 194,-3.3 194,-2.5 -2,-0.4 2,-0.1 -0.934 5.9-151.4-111.8 117.9 17.9 14.9 24.1 4 4 A T - 0 0 68 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.412 14.5-131.6 -80.9 169.0 21.3 14.3 22.6 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.153 74.4 108.4-117.2 20.3 22.6 16.5 19.8 6 6 A W S S+ 0 0 193 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.858 93.9 24.0 -59.6 -37.5 23.8 13.9 17.2 7 7 A K S S- 0 0 168 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.805 112.4 -70.4-121.1 166.2 20.8 15.0 15.2 8 8 A R - 0 0 104 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.367 49.8-119.9 -54.1 130.2 18.7 18.2 15.1 9 9 A P + 0 0 3 0, 0.0 15,-2.5 0, 0.0 2,-0.3 -0.459 50.0 167.6 -76.6 73.3 16.6 18.4 18.4 10 10 A L E +D 23 0B 81 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.697 6.4 173.1 -90.6 138.3 13.3 18.4 16.7 11 11 A V E -D 22 0B 14 11,-2.5 11,-2.5 -2,-0.3 2,-0.4 -0.942 36.2 -97.4-140.1 160.7 10.2 17.9 18.7 12 12 A T E -D 21 0B 66 -2,-0.3 55,-2.2 9,-0.2 2,-0.3 -0.653 40.1-176.0 -81.1 131.1 6.4 18.0 18.1 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.6 -2,-0.4 2,-0.4 -0.901 12.0-148.9-120.5 156.1 4.7 21.2 19.1 14 14 A R E +DE 19 65B 106 51,-2.5 51,-2.6 -2,-0.3 2,-0.4 -0.994 19.0 169.4-128.3 131.5 1.0 22.1 19.1 15 15 A I E > S-D 18 0B 4 3,-2.5 3,-0.8 -2,-0.4 2,-0.2 -0.895 70.4 -48.4-138.7 102.2 -0.4 25.5 18.5 16 16 A G T 3 S- 0 0 47 -2,-0.4 -1,-0.0 47,-0.3 22,-0.0 -0.474 121.3 -20.0 68.6-136.6 -4.2 25.3 18.0 17 17 A G T 3 S+ 0 0 83 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.2 -0.031 119.0 98.8 -90.6 30.0 -5.2 22.6 15.5 18 18 A Q E < -D 15 0B 98 -3,-0.8 -3,-2.5 2,-0.0 2,-0.4 -0.977 52.1-170.0-120.3 116.1 -1.7 22.7 14.0 19 19 A L E +D 14 0B 114 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.892 22.4 170.8 -94.5 135.1 0.9 20.1 15.1 20 20 A K E -D 13 0B 29 -7,-2.6 -7,-3.2 -2,-0.4 2,-0.4 -0.948 36.0-114.6-142.4 161.2 4.3 21.0 13.8 21 21 A E E +D 12 0B 100 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.862 39.7 179.8 -98.9 134.2 7.9 20.0 14.2 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.5 -2,-0.4 2,-0.4 -0.981 28.1-116.7-141.9 147.7 10.2 22.5 15.8 23 23 A L E -Df 10 84B 4 60,-2.9 62,-3.3 -2,-0.3 2,-0.9 -0.674 21.1-132.8 -85.5 125.9 13.8 22.9 16.8 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.4 62,-0.1 -0.775 38.4-172.5 -75.5 109.5 14.7 23.2 20.5 25 25 A D > + 0 0 13 60,-2.6 3,-1.7 -2,-0.9 62,-0.3 -0.846 30.3 177.9-126.0 94.3 17.0 26.1 20.0 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.683 86.5 62.1 -66.4 -18.4 19.2 27.5 22.8 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.455 88.3 85.5 -85.9 -1.5 20.7 30.0 20.4 28 28 A A < - 0 0 13 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.907 57.0-166.9-103.4 119.5 17.3 31.7 19.7 29 29 A D S S+ 0 0 51 -2,-0.6 59,-1.3 57,-0.2 2,-0.2 0.902 78.9 32.8 -63.4 -41.7 16.1 34.4 22.2 30 30 A D S S- 0 0 53 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.706 87.0-106.7-119.7 162.0 12.6 34.2 20.7 31 31 A T - 0 0 0 43,-0.5 45,-2.7 -2,-0.2 2,-0.5 -0.793 33.7-170.9 -91.9 127.4 10.3 31.6 19.3 32 32 A V E -gH 76 84B 6 52,-1.9 52,-2.9 -2,-0.5 2,-0.3 -0.975 2.9-170.5-126.2 117.2 9.9 31.9 15.5 33 33 A L E -g 77 0B 0 43,-3.4 45,-2.1 -2,-0.5 47,-0.2 -0.807 29.1-101.0-109.6 148.3 7.3 29.8 13.7 34 34 A E - 0 0 83 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.151 68.6 -59.0 -54.5 158.5 6.7 29.3 10.0 35 35 A E + 0 0 93 43,-0.3 2,-0.3 45,-0.2 -1,-0.2 -0.151 69.8 155.9 -49.8 125.5 3.8 31.3 8.5 36 36 A M - 0 0 15 -3,-0.2 2,-1.8 2,-0.0 -3,-0.1 -0.962 45.7-122.7-153.6 141.9 0.4 30.7 10.1 37 37 A N - 0 0 152 -2,-0.3 -2,-0.1 40,-0.0 0, 0.0 -0.528 40.1-178.5 -90.7 74.2 -2.7 32.8 10.3 38 38 A L - 0 0 19 -2,-1.8 2,-0.0 1,-0.1 -2,-0.0 -0.397 25.8-112.2 -71.8 146.2 -3.1 33.0 14.1 39 39 A P + 0 0 110 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.344 69.1 29.4 -73.8 159.2 -6.1 34.9 15.5 40 40 A G S S- 0 0 62 19,-0.1 2,-0.0 -2,-0.0 -2,-0.0 -0.233 93.6 -20.9 97.2-175.6 -5.8 38.2 17.5 41 41 A K + 0 0 94 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.295 56.1 171.6 -71.7 148.5 -3.6 41.2 17.8 42 42 A W - 0 0 131 17,-0.1 17,-0.2 -2,-0.0 15,-0.0 -0.954 21.0-141.9-150.0 166.2 -0.0 41.3 16.6 43 43 A K E -I 58 0B 45 15,-1.3 15,-3.1 -2,-0.3 2,-0.1 -0.985 27.0-110.8-132.9 140.1 2.8 43.9 16.0 44 44 A P E +I 57 0B 79 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.463 42.9 167.4 -72.7 147.2 5.4 44.0 13.2 45 45 A K E -I 56 0B 78 11,-2.1 11,-3.1 -2,-0.1 2,-0.4 -0.982 29.2-138.9-154.6 154.2 9.0 43.2 14.1 46 46 A M E -I 55 0B 121 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.990 20.0-171.1-121.9 129.3 12.3 42.5 12.4 47 47 A I E -I 54 0B 28 7,-2.1 7,-2.2 -2,-0.4 2,-0.4 -0.960 11.8-139.9-122.9 143.5 14.6 39.8 13.8 48 48 A G E +I 53 0B 43 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.836 25.4 158.0-112.4 136.9 18.2 39.1 12.7 49 49 A G E > -I 52 0B 20 3,-2.9 3,-1.8 -2,-0.4 100,-0.1 -0.617 60.0 -51.6-134.0-163.2 20.1 35.9 12.2 50 50 A I T 3 S+ 0 0 30 1,-0.3 101,-0.2 -2,-0.2 103,-0.1 0.830 132.7 31.5 -43.1 -53.4 23.1 34.6 10.3 51 51 A G T 3 S- 0 0 27 99,-1.3 2,-0.3 101,-0.4 -1,-0.3 0.299 123.8 -82.1 -97.2 8.6 22.2 36.0 6.8 52 52 A G E < -I 49 0B 27 -3,-1.8 -3,-2.9 98,-0.6 2,-0.3 -0.880 64.7 -32.4 129.9-156.0 20.3 39.1 7.8 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.730 37.7-164.8-106.9 148.9 16.8 40.1 9.0 54 54 A I E -I 47 0B 22 -7,-2.2 -7,-2.1 -2,-0.3 2,-0.4 -0.934 26.7-116.2-122.3 153.3 13.3 38.9 8.3 55 55 A K E +I 46 0B 132 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.748 40.2 177.5 -87.8 132.0 10.0 40.6 9.0 56 56 A V E -I 45 0B 2 -11,-3.1 -11,-2.1 -2,-0.4 2,-0.5 -0.842 30.4-121.0-129.7 166.6 7.8 38.8 11.5 57 57 A R E -IJ 44 77B 44 20,-2.6 20,-2.7 -2,-0.3 2,-0.7 -0.958 25.5-143.4-109.5 124.6 4.5 39.2 13.2 58 58 A Q E -IJ 43 76B 48 -15,-3.1 -15,-1.3 -2,-0.5 2,-0.4 -0.811 18.4-177.1 -95.1 114.2 4.6 39.2 17.0 59 59 A Y E - J 0 75B 3 16,-2.8 16,-2.9 -2,-0.7 3,-0.3 -0.931 14.6-147.5-108.8 132.8 1.7 37.5 18.8 60 60 A D E + 0 0 90 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.682 66.8 12.1-103.5 153.6 1.6 37.6 22.6 61 61 A Q E S+ 0 0 132 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.881 75.4 163.2 54.0 46.8 0.3 35.1 25.2 62 62 A I E - J 0 73B 26 11,-2.8 11,-1.9 -3,-0.3 2,-0.3 -0.857 36.6-130.2 -94.4 122.6 -0.2 32.2 22.7 63 63 A P E + J 0 72B 70 0, 0.0 2,-0.4 0, 0.0 -47,-0.3 -0.608 31.9 178.0 -72.6 134.7 -0.5 28.8 24.4 64 64 A I E - J 0 71B 0 7,-2.1 7,-1.8 -2,-0.3 2,-0.5 -0.999 22.3-144.7-139.6 135.8 1.8 26.2 22.8 65 65 A E E -EJ 14 70B 43 -51,-2.6 -51,-2.5 -2,-0.4 2,-0.5 -0.914 16.9-172.4-105.8 120.5 2.3 22.6 23.8 66 66 A I E > S-EJ 13 69B 0 3,-2.6 3,-2.1 -2,-0.5 -53,-0.2 -0.957 73.2 -23.3-119.8 113.9 5.9 21.4 23.4 67 67 A C T 3 S- 0 0 53 -55,-2.2 -1,-0.2 -2,-0.5 -54,-0.1 0.850 126.1 -54.3 50.5 37.4 6.5 17.6 24.0 68 68 A G T 3 S+ 0 0 73 1,-0.3 2,-0.3 -56,-0.2 -1,-0.3 0.451 114.0 121.1 79.4 0.6 3.4 17.5 26.0 69 69 A H E < - J 0 66B 66 -3,-2.1 -3,-2.6 1,-0.0 2,-0.3 -0.776 63.9-119.1 -95.9 143.8 4.6 20.3 28.3 70 70 A K E + J 0 65B 174 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.637 38.0 163.2 -86.2 134.5 2.5 23.5 28.6 71 71 A A E - 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