==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-JUL-11 3T11 . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1; . AUTHOR J.BRYNDA,P.REZACOVA,G.K.SASKOVA,M.KOZISEK,J.KONVALINKA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10489.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 67.2 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 . 72 36.4 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 . 27 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 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 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 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 2 3 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 74 0, 0.0 198,-1.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 178.2 -13.4 -16.0 9.8 2 2 A Q E -A 198 0A 125 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.951 360.0-161.7-103.7 134.5 -13.1 -15.9 13.6 3 3 A I E -A 197 0A 30 194,-2.8 194,-3.0 -2,-0.4 2,-0.1 -0.969 2.9-155.0-123.0 109.9 -9.8 -14.4 14.7 4 4 A T - 0 0 70 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.271 16.1-132.1 -73.9 171.1 -8.6 -15.0 18.3 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.144 74.9 108.9-122.8 17.3 -6.2 -12.4 19.8 6 6 A W S S+ 0 0 172 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.816 91.5 30.6 -59.3 -35.8 -3.5 -14.7 21.3 7 7 A Q S S- 0 0 160 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.812 112.3 -77.2-115.5 160.7 -1.3 -13.3 18.5 8 8 A R - 0 0 134 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.335 50.8-115.2 -53.7 134.9 -1.3 -9.9 16.7 9 9 A P + 0 0 4 0, 0.0 15,-2.2 0, 0.0 2,-0.4 -0.386 52.9 165.1 -80.3 70.5 -4.2 -10.0 14.3 10 10 A L E +D 23 0B 70 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.720 8.1 174.8 -88.2 127.9 -2.1 -9.7 11.1 11 11 A V E -D 22 0B 13 11,-2.7 11,-3.0 -2,-0.4 2,-0.4 -0.868 34.1-106.9-126.5 160.3 -3.8 -10.6 7.8 12 12 A T E -D 21 0B 77 -2,-0.3 55,-0.7 9,-0.2 2,-0.4 -0.713 35.8-165.1 -81.5 137.0 -2.9 -10.4 4.2 13 13 A I E -DE 20 66B 0 7,-3.2 7,-2.3 -2,-0.4 2,-0.5 -0.972 14.7-142.4-122.8 143.9 -4.6 -7.6 2.2 14 14 A K E +DE 19 65B 102 51,-2.6 51,-3.0 -2,-0.4 2,-0.3 -0.930 34.8 155.9-100.8 123.9 -4.9 -7.2 -1.5 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.1 -2,-0.5 49,-0.1 -0.972 65.6 -3.8-151.9 134.2 -4.5 -3.5 -2.6 16 16 A G T 3 S- 0 0 50 47,-0.7 3,-0.1 -2,-0.3 21,-0.1 0.823 128.5 -59.4 47.0 37.6 -3.4 -2.0 -5.9 17 17 A G T 3 S+ 0 0 72 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.201 116.9 106.1 82.4 -11.1 -2.7 -5.6 -7.2 18 18 A Q E < -D 15 0B 88 -3,-2.1 -3,-2.4 0, 0.0 2,-0.5 -0.726 66.6-127.6-105.6 148.3 -0.2 -6.3 -4.4 19 19 A L E +D 14 0B 115 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.828 33.3 170.4 -98.0 130.9 -0.3 -8.4 -1.3 20 20 A K E -D 13 0B 40 -7,-2.3 -7,-3.2 -2,-0.5 2,-0.4 -0.930 33.2-118.4-134.3 151.1 0.7 -6.7 2.0 21 21 A E E -D 12 0B 118 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.823 37.6-179.3 -89.4 134.4 0.5 -7.8 5.7 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.7 -2,-0.4 2,-0.4 -0.985 27.5-122.9-140.9 147.9 -1.7 -5.5 7.9 23 23 A L E -Df 10 84B 12 60,-3.8 62,-3.7 -2,-0.3 2,-0.7 -0.744 23.8-131.4 -87.3 126.5 -2.7 -5.3 11.5 24 24 A L E - f 0 85B 0 -15,-2.2 2,-0.5 -2,-0.4 62,-0.2 -0.738 34.2-172.2 -80.5 116.5 -6.5 -5.3 12.2 25 25 A D > + 0 0 18 60,-3.1 3,-1.6 -2,-0.7 62,-0.4 -0.834 29.2 174.9-131.2 91.6 -6.7 -2.4 14.6 26 26 A T T 3 S+ 0 0 1 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.580 82.6 69.2 -70.8 -12.3 -10.0 -1.5 16.4 27 27 A G T 3 S+ 0 0 23 81,-0.1 2,-0.4 96,-0.1 -1,-0.3 0.485 92.3 70.1 -80.8 -7.2 -8.1 1.3 18.2 28 28 A A < - 0 0 18 -3,-1.6 59,-2.8 57,-0.2 60,-0.1 -0.932 62.7-157.1-117.9 136.6 -7.8 3.3 15.0 29 29 A D S S+ 0 0 50 -2,-0.4 59,-2.3 57,-0.2 2,-0.3 0.834 80.5 45.5 -67.4 -34.7 -10.6 5.2 13.1 30 30 A D S S- 0 0 52 57,-0.2 2,-0.4 56,-0.2 57,-0.1 -0.788 80.4-114.9-127.2 150.8 -8.6 5.1 9.9 31 31 A T - 0 0 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.4 -0.721 30.4-174.7 -88.6 128.1 -6.5 2.7 7.6 32 32 A V E -gH 76 84B 9 52,-1.7 52,-2.8 -2,-0.4 2,-0.4 -0.996 2.5-175.6-132.1 122.5 -2.8 3.7 7.3 33 33 A L E -g 77 0B 0 43,-2.9 45,-2.3 -2,-0.4 3,-0.2 -0.956 31.6 -99.6-126.0 140.3 -0.4 1.8 5.0 34 34 A E - 0 0 80 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.053 68.3 -63.6 -46.0 152.5 3.4 2.0 4.3 35 35 A E S S+ 0 0 118 42,-0.1 2,-0.3 45,-0.1 -1,-0.2 -0.195 73.2 157.2 -48.9 125.0 4.4 4.0 1.2 36 36 A M - 0 0 16 -3,-0.2 2,-0.8 2,-0.0 -20,-0.0 -0.912 48.5 -97.3-138.9 163.5 3.0 2.3 -1.8 37 37 A S + 0 0 112 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.823 43.5 174.9 -87.7 107.8 2.2 3.5 -5.4 38 38 A L - 0 0 16 -2,-0.8 2,-0.0 2,-0.1 -2,-0.0 -0.961 29.9-121.0-107.4 132.9 -1.5 4.2 -5.7 39 39 A P + 0 0 109 0, 0.0 2,-0.0 0, 0.0 -23,-0.0 -0.347 64.8 13.6 -65.0 149.7 -2.7 5.7 -9.0 40 40 A G S S- 0 0 62 -2,-0.0 2,-0.1 2,-0.0 -2,-0.1 -0.173 93.7 -14.8 92.1-171.0 -4.5 9.2 -9.1 41 41 A R - 0 0 246 -2,-0.0 2,-0.3 19,-0.0 19,-0.3 -0.425 53.0-172.3 -82.1 149.1 -5.2 12.2 -7.0 42 42 A W - 0 0 108 -2,-0.1 17,-0.2 17,-0.1 -2,-0.0 -0.938 18.7-131.9-141.4 155.4 -4.7 12.4 -3.2 43 43 A K E -I 58 0B 60 15,-2.3 15,-3.6 -2,-0.3 2,-0.1 -0.895 29.5-115.5-113.4 133.2 -5.5 14.9 -0.4 44 44 A P E +I 57 0B 102 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.450 41.1 173.2 -69.8 143.5 -2.8 15.9 2.3 45 45 A K E -I 56 0B 68 11,-2.1 11,-2.7 -2,-0.1 2,-0.5 -0.987 27.5-144.7-148.4 153.8 -3.5 14.9 5.9 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.993 17.1-170.0-120.4 128.7 -1.9 14.8 9.3 47 47 A I E -I 54 0B 37 7,-2.4 7,-2.8 -2,-0.5 2,-0.2 -0.979 12.8-139.6-121.6 131.7 -2.6 12.0 11.7 48 48 A G E +I 53 0B 52 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.550 30.3 145.6 -90.8 149.9 -1.5 12.0 15.4 49 49 A G E > -I 52 0B 34 3,-2.7 3,-1.4 -2,-0.2 2,-0.1 -0.734 63.2 -24.9-146.2-156.6 -0.1 9.4 17.8 50 50 A I T 3 S+ 0 0 37 1,-0.2 101,-2.4 -2,-0.2 102,-0.1 -0.412 129.2 2.0 -60.0 126.4 2.3 9.5 20.7 51 51 A G T 3 S- 0 0 71 -2,-0.1 2,-0.3 99,-0.1 -1,-0.2 0.494 126.3 -37.3 76.7 9.0 4.7 12.5 20.4 52 52 A G E < S-I 49 0B 29 -3,-1.4 -3,-2.7 100,-0.1 2,-0.3 -0.984 72.1 -54.3 143.1-159.0 3.3 14.1 17.3 53 53 A F E -I 48 0B 135 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.899 27.9-142.0-134.3 143.7 1.9 13.7 13.8 54 54 A I E -I 47 0B 37 -7,-2.8 -7,-2.4 -2,-0.3 2,-0.4 -0.963 22.6-124.7-113.7 133.6 2.7 12.0 10.6 55 55 A K E +I 46 0B 166 -2,-0.5 2,-0.3 -9,-0.2 -9,-0.2 -0.630 40.5 175.1 -68.4 126.0 2.1 13.5 7.1 56 56 A V E -I 45 0B 7 -11,-2.7 -11,-2.1 -2,-0.4 2,-0.6 -0.883 32.0-121.8-131.3 161.7 -0.0 11.1 5.0 57 57 A R E -IJ 44 77B 94 20,-2.6 20,-2.6 -2,-0.3 2,-0.6 -0.938 25.4-144.0-106.3 122.2 -1.7 11.1 1.6 58 58 A Q E -IJ 43 76B 47 -15,-3.6 -15,-2.3 -2,-0.6 2,-0.5 -0.737 18.1-177.6 -89.3 120.2 -5.4 10.5 1.7 59 59 A Y E - J 0 75B 12 16,-2.8 16,-2.8 -2,-0.6 3,-0.3 -0.975 9.5-156.9-116.5 122.1 -6.9 8.3 -1.2 60 60 A D E + 0 0 94 -2,-0.5 14,-0.2 -19,-0.3 13,-0.1 -0.536 68.8 25.2 -87.5 164.6 -10.7 7.7 -1.4 61 61 A Q E S+ 0 0 166 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.853 74.9 162.6 47.4 49.1 -12.4 4.8 -3.2 62 62 A I E - J 0 73B 21 11,-2.6 11,-2.4 -3,-0.3 2,-0.5 -0.844 37.9-130.5 -94.4 125.2 -9.5 2.3 -3.0 63 63 A L E + J 0 72B 99 -2,-0.5 -47,-0.7 9,-0.2 2,-0.4 -0.698 34.4 174.1 -73.5 125.9 -10.5 -1.4 -3.6 64 64 A I E -EJ 15 71B 0 7,-2.4 7,-3.1 -2,-0.5 2,-0.4 -0.997 16.3-156.3-134.9 135.4 -9.0 -3.4 -0.8 65 65 A E E -EJ 14 70B 52 -51,-3.0 -51,-2.6 -2,-0.4 2,-0.4 -0.957 10.8-180.0-117.8 133.6 -9.5 -7.2 -0.2 66 66 A I E > S-EJ 13 69B 0 3,-2.0 3,-2.3 -2,-0.4 -53,-0.2 -0.969 72.0 -25.6-134.0 119.8 -9.1 -8.9 3.2 67 67 A C T 3 S- 0 0 68 -55,-0.7 3,-0.1 -2,-0.4 -1,-0.1 0.872 128.6 -45.9 47.0 45.7 -9.7 -12.6 3.7 68 68 A G T 3 S+ 0 0 53 1,-0.2 2,-0.8 0, 0.0 -1,-0.3 0.096 112.2 119.4 88.4 -22.5 -12.1 -12.7 0.7 69 69 A H E < - J 0 66B 62 -3,-2.3 -3,-2.0 24,-0.0 2,-0.5 -0.682 51.6-154.8 -85.8 107.0 -14.1 -9.5 1.6 70 70 A K E + J 0 65B 146 -2,-0.8 2,-0.3 -5,-0.2 -5,-0.2 -0.729 19.1 177.6 -79.8 123.9 -13.8 -6.9 -1.1 71 71 A A E - 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