==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-SEP-07 2R5Q . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR R.M.COMAN,A.H.ROBBINS,R.MCKENNA,B.M.DUNN . 396 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19374.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 252 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 144 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 . 12 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 42 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 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 RESIDUES PER ALPHA HELIX . 0 6 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 . 4 4 6 0 0 4 4 4 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 2 0 0 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 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 81 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-176.7 30.5 -29.1 -16.4 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.966 360.0-161.5-111.7 127.2 27.4 -29.1 -14.3 3 3 A I E -A 197 0A 29 194,-3.4 194,-2.7 -2,-0.5 2,-0.2 -0.934 5.0-148.7-115.9 130.7 27.9 -28.2 -10.7 4 4 A T E -A 196 0A 65 -2,-0.5 3,-0.2 192,-0.2 192,-0.2 -0.520 10.7-139.0 -89.6 163.4 25.4 -28.9 -7.9 5 5 A L + 0 0 1 190,-0.6 186,-0.2 -2,-0.2 185,-0.1 0.180 70.0 110.4-112.8 16.3 25.0 -26.6 -4.9 6 6 A W S S+ 0 0 192 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.899 96.7 20.0 -54.9 -38.6 24.7 -29.1 -2.0 7 7 A K S S- 0 0 161 -3,-0.2 -1,-0.0 1,-0.1 0, 0.0 -0.826 114.2 -65.2-125.2 167.2 28.1 -27.8 -1.2 8 8 A R - 0 0 97 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.222 48.5-122.3 -51.0 132.7 30.1 -24.7 -2.1 9 9 A P + 0 0 4 0, 0.0 15,-2.2 0, 0.0 2,-0.2 -0.421 48.7 166.9 -80.5 65.6 30.8 -24.6 -5.8 10 10 A L E +D 23 0B 68 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.586 6.5 173.2 -81.0 141.1 34.6 -24.4 -5.3 11 11 A V E -D 22 0B 20 11,-2.8 11,-2.5 -2,-0.2 2,-0.5 -0.925 35.4-101.1-141.6 168.2 36.9 -25.0 -8.4 12 12 A S E -D 21 0B 85 -2,-0.3 55,-0.5 9,-0.2 2,-0.3 -0.792 40.4-174.1 -91.7 132.7 40.5 -24.8 -9.4 13 13 A I E -D 20 0B 2 7,-3.1 7,-2.4 -2,-0.5 2,-0.7 -0.923 22.8-137.9-126.2 153.0 41.4 -21.7 -11.3 14 14 A K E +DE 19 65B 96 51,-2.2 51,-1.2 -2,-0.3 2,-0.3 -0.937 40.6 151.6-111.2 108.4 44.6 -20.7 -13.1 15 15 A V E > +DE 18 64B 2 3,-3.4 3,-2.3 -2,-0.7 49,-0.1 -0.999 60.3 5.2-139.4 143.1 45.3 -17.0 -12.4 16 16 A G T 3 S- 0 0 34 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.845 127.5 -61.7 55.2 36.2 48.6 -15.0 -12.2 17 17 A G T 3 S+ 0 0 69 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.544 121.5 110.8 67.5 6.2 50.6 -18.0 -13.2 18 18 A Q E < -D 15 0B 83 -3,-2.3 -3,-3.4 2,-0.0 2,-0.6 -0.839 67.6-135.2-114.5 148.4 49.2 -19.5 -10.0 19 19 A I E +D 14 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.911 37.2 165.7-102.7 118.0 46.6 -22.2 -9.4 20 20 A K E -D 13 0B 33 -7,-2.4 -7,-3.1 -2,-0.6 2,-0.4 -0.798 37.2-113.3-127.9 169.1 44.1 -21.2 -6.7 21 21 A E E +D 12 0B 122 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.878 41.4 170.7-102.7 135.7 40.8 -22.4 -5.3 22 22 A A E -D 11 0B 0 -11,-2.5 -11,-2.8 -2,-0.4 2,-0.5 -0.951 30.4-116.8-144.5 164.3 37.8 -20.1 -5.9 23 23 A L E -Df 10 84B 4 60,-3.0 62,-2.4 -2,-0.3 2,-0.8 -0.883 21.1-130.3-108.5 127.0 34.0 -20.0 -5.6 24 24 A L E - f 0 85B 0 -15,-2.2 2,-0.6 -2,-0.5 62,-0.1 -0.654 35.2-172.6 -74.9 110.9 31.7 -19.6 -8.6 25 25 A D > - 0 0 14 60,-2.1 3,-0.9 -2,-0.8 62,-0.2 -0.896 26.4-179.7-118.2 105.4 29.4 -16.8 -7.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.2 98,-0.1 0.681 88.1 58.9 -71.6 -19.7 26.3 -15.7 -9.2 27 27 A G T 3 S+ 0 0 13 81,-0.1 2,-0.5 96,-0.1 -1,-0.2 0.589 88.4 88.8 -85.3 -11.0 25.7 -13.1 -6.5 28 28 A A < - 0 0 17 -3,-0.9 59,-3.0 57,-0.2 60,-0.2 -0.766 54.8-166.5 -93.6 123.8 29.0 -11.3 -7.0 29 29 A D S S+ 0 0 50 -2,-0.5 59,-0.9 57,-0.2 2,-0.2 0.849 77.5 39.9 -70.3 -33.0 29.3 -8.5 -9.5 30 30 A D S S- 0 0 55 57,-0.1 2,-0.5 56,-0.1 57,-0.1 -0.666 77.7-121.7-119.0 170.2 33.1 -8.7 -9.3 31 31 A T - 0 0 2 43,-0.4 45,-2.8 -2,-0.2 2,-0.4 -0.941 31.8-179.1-111.4 126.8 35.9 -11.2 -9.1 32 32 A V E -gH 76 84B 6 52,-1.9 52,-2.8 -2,-0.5 2,-0.3 -0.985 6.7-168.9-136.9 128.2 38.2 -10.8 -6.1 33 33 A I E -g 77 0B 1 43,-2.9 45,-2.1 -2,-0.4 3,-0.2 -0.856 29.1-106.6-115.8 146.5 41.2 -12.9 -5.1 34 34 A E S S- 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.095 76.0 -43.5 -55.9 167.6 43.3 -13.0 -1.9 35 35 A E S S+ 0 0 104 43,-0.2 2,-0.3 42,-0.1 -1,-0.2 -0.053 80.0 154.1 -38.7 125.7 46.7 -11.3 -2.1 36 36 A I - 0 0 9 -3,-0.2 2,-0.5 2,-0.0 -20,-0.1 -0.974 46.8-106.2-159.3 145.4 48.4 -12.3 -5.3 37 37 A A + 0 0 83 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.639 43.2 175.6 -79.7 122.4 51.1 -10.8 -7.6 38 38 A L - 0 0 20 -2,-0.5 2,-0.1 2,-0.1 24,-0.0 -0.975 26.4-117.2-131.4 145.2 49.6 -9.4 -10.8 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.396 70.9 33.6 -77.5 152.3 51.1 -7.4 -13.8 40 40 A G S S- 0 0 62 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.344 93.6 -55.8 97.2 177.9 50.2 -3.9 -14.8 41 41 A R - 0 0 232 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.615 51.7-154.2 -96.0 157.8 49.1 -0.9 -12.8 42 42 A W - 0 0 131 -2,-0.2 17,-0.2 17,-0.1 15,-0.1 -0.823 9.0-143.0-129.0 166.5 46.2 -0.8 -10.4 43 43 A K E -I 58 0B 109 15,-1.1 15,-3.0 -2,-0.3 2,-0.1 -0.983 30.4-109.1-129.8 141.3 43.6 1.6 -8.9 44 44 A P E +I 57 0B 85 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.404 40.7 178.3 -69.0 143.9 42.3 1.4 -5.4 45 45 A K E -I 56 0B 70 11,-2.3 11,-2.9 -2,-0.1 2,-0.5 -0.997 24.2-141.4-147.8 147.4 38.7 0.4 -5.0 46 46 A M E -I 55 0B 115 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.944 20.6-176.0-109.7 125.4 36.2 -0.2 -2.2 47 47 A I E -I 54 0B 22 7,-1.9 7,-2.4 -2,-0.5 2,-0.3 -0.963 7.6-161.3-121.3 140.2 33.8 -3.1 -2.5 48 48 A G E +I 53 0B 42 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.801 23.4 130.9-122.1 164.3 31.1 -3.9 0.1 49 49 A G E > -I 52 0B 32 3,-1.4 3,-1.9 -2,-0.3 2,-0.2 -0.868 64.8 -10.6-173.9-154.7 28.9 -6.7 1.1 50 50 A I T 3 S+ 0 0 25 -2,-0.3 101,-1.8 1,-0.3 102,-0.4 -0.472 130.9 22.3 -64.9 126.3 27.8 -8.5 4.2 51 51 A G T 3 S- 0 0 32 -2,-0.2 2,-0.3 100,-0.2 -1,-0.3 0.166 123.0 -80.1 103.3 -18.3 30.0 -7.4 7.1 52 52 A G E < -I 49 0B 27 -3,-1.9 -3,-1.4 100,-0.1 2,-0.3 -0.810 63.9 -39.2 123.9-165.4 31.1 -4.1 5.5 53 53 A F E -I 48 0B 143 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.715 41.4-166.4-103.7 152.9 33.5 -2.7 3.0 54 54 A I E -I 47 0B 20 -7,-2.4 -7,-1.9 -2,-0.3 2,-0.4 -0.910 23.8-115.2-130.3 161.4 37.1 -3.7 2.2 55 55 A K E +I 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.807 38.6 173.8 -99.1 138.5 39.9 -2.0 0.2 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.3 -2,-0.4 2,-0.5 -0.928 33.0-115.5-140.0 163.4 41.2 -3.8 -2.9 57 57 A R E -IJ 44 77B 58 20,-2.9 20,-2.4 -2,-0.3 2,-0.7 -0.887 28.3-141.8-101.6 128.8 43.5 -3.2 -5.9 58 58 A Q E -IJ 43 76B 33 -15,-3.0 -15,-1.1 -2,-0.5 2,-0.4 -0.817 20.2-177.6 -96.2 112.9 41.8 -3.2 -9.3 59 59 A Y E - J 0 75B 15 16,-2.6 16,-2.6 -2,-0.7 3,-0.3 -0.896 10.0-154.5-107.5 137.2 43.8 -4.8 -12.1 60 60 A D E + 0 0 64 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.0 -0.660 67.3 29.4-106.0 163.0 42.4 -4.9 -15.6 61 61 A Q E S+ 0 0 144 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.865 76.9 158.9 61.3 40.1 43.0 -7.3 -18.5 62 62 A I E - J 0 73B 11 11,-3.3 11,-2.2 -3,-0.3 2,-0.4 -0.798 31.3-143.4 -97.7 136.1 43.7 -10.3 -16.3 63 63 A I E - J 0 72B 99 -2,-0.4 -47,-0.6 9,-0.2 2,-0.3 -0.803 19.4-178.9 -99.8 138.7 43.3 -13.8 -17.7 64 64 A I E -EJ 15 71B 2 7,-2.6 7,-1.8 -2,-0.4 2,-0.4 -0.943 12.4-149.1-132.3 156.6 41.9 -16.6 -15.7 65 65 A E E +EJ 14 70B 57 -51,-1.2 -51,-2.2 -2,-0.3 2,-0.3 -0.992 16.7 169.5-132.9 133.7 41.3 -20.3 -16.4 66 66 A I E > S- J 0 69B 1 3,-2.4 3,-1.3 -2,-0.4 -53,-0.1 -0.916 72.9 -17.4-144.9 114.0 38.6 -22.7 -15.1 67 67 A C T 3 S- 0 0 73 -55,-0.5 3,-0.1 -2,-0.3 -54,-0.1 0.921 125.9 -50.3 59.6 48.9 38.0 -26.2 -16.5 68 68 A G T 3 S+ 0 0 67 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.299 116.5 110.4 77.1 -12.6 39.8 -25.6 -19.8 69 69 A K E < - 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