==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-JUN-09 2WKZ . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 ( . AUTHOR A.K.MAHALINGAM,L.AXELSSON,J.K.EKEGREN,J.WANNBERG, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10116.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 65.2 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 . 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 3 2 0 0 2 1 3 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 80 0, 0.0 198,-1.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 159.0 29.5 39.4 4.9 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.6 197,-0.1 196,-0.2 -0.963 360.0-160.8-110.8 123.0 29.4 36.9 2.1 3 3 A I E -A 197 0A 34 194,-3.3 194,-2.6 -2,-0.5 2,-0.1 -0.917 5.3-148.8-109.6 120.6 28.5 33.4 3.2 4 4 A T - 0 0 67 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.384 11.6-135.7 -79.5 164.9 29.3 30.5 0.9 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.043 74.5 107.2-112.8 25.4 27.1 27.4 1.0 6 6 A W S S+ 0 0 163 2,-0.1 2,-0.2 185,-0.1 -1,-0.2 0.851 94.4 25.7 -67.8 -33.2 29.7 24.7 1.0 7 7 A Q S S- 0 0 138 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.735 113.0 -74.0-119.8 170.3 28.7 24.2 4.6 8 8 A R - 0 0 127 -2,-0.2 2,-2.0 1,-0.1 119,-0.1 -0.447 51.1-114.8 -65.1 137.9 25.4 24.9 6.3 9 9 A P + 0 0 3 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.512 50.4 170.8 -78.8 79.8 25.1 28.7 6.8 10 10 A L E +D 23 0B 69 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.728 5.6 174.3 -93.9 138.5 25.1 28.7 10.6 11 11 A V E -D 22 0B 13 11,-2.7 11,-3.0 -2,-0.4 2,-0.4 -0.932 33.1-106.8-138.3 161.6 25.4 31.9 12.6 12 12 A T E -D 21 0B 89 -2,-0.3 55,-2.1 9,-0.2 2,-0.3 -0.717 36.6-170.5 -89.9 137.9 25.3 33.0 16.2 13 13 A I E -DE 20 66B 2 7,-3.3 7,-2.5 -2,-0.4 2,-0.5 -0.902 16.3-143.3-126.6 157.8 22.2 34.8 17.4 14 14 A K E +DE 19 65B 93 51,-2.2 51,-2.0 -2,-0.3 2,-0.3 -0.987 33.4 151.6-122.9 120.5 21.3 36.7 20.6 15 15 A I E > +DE 18 64B 2 3,-2.8 3,-2.8 -2,-0.5 49,-0.1 -0.989 63.7 1.7-151.5 140.0 17.8 36.3 21.9 16 16 A G T 3 S- 0 0 48 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.820 128.6 -60.5 53.9 30.8 16.1 36.5 25.3 17 17 A G T 3 S+ 0 0 66 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.563 117.0 114.3 74.5 7.4 19.6 37.2 26.7 18 18 A Q E < -D 15 0B 78 -3,-2.8 -3,-2.8 2,-0.0 2,-0.5 -0.808 61.6-136.7-111.9 152.1 20.7 33.8 25.3 19 19 A L E +D 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.926 32.7 168.5-107.5 129.5 23.3 33.1 22.6 20 20 A K E -D 13 0B 31 -7,-2.5 -7,-3.3 -2,-0.5 2,-0.5 -0.921 35.2-119.2-138.7 162.5 22.3 30.4 20.1 21 21 A E E +D 12 0B 121 -2,-0.3 62,-0.3 -9,-0.2 2,-0.3 -0.879 38.8 178.3-101.8 132.0 23.5 28.9 16.8 22 22 A A E -D 11 0B 0 -11,-3.0 -11,-2.7 -2,-0.5 2,-0.5 -0.968 28.4-118.0-138.8 156.2 20.9 29.1 14.0 23 23 A L E -Df 10 84B 8 60,-2.9 62,-3.2 -2,-0.3 2,-0.9 -0.782 21.1-133.3 -95.6 125.8 20.6 28.3 10.4 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.1 -0.700 34.5-174.0 -77.2 109.6 20.0 31.0 7.8 25 25 A D > - 0 0 14 60,-2.7 3,-1.8 -2,-0.9 62,-0.3 -0.848 26.5-179.6-119.0 100.0 17.2 29.4 5.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.660 87.1 60.8 -67.6 -15.1 15.9 31.1 2.7 27 27 A G T 3 S+ 0 0 17 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.462 87.6 89.3 -91.5 0.5 13.4 28.3 2.3 28 28 A A < - 0 0 17 -3,-1.8 59,-2.9 57,-0.2 60,-0.2 -0.866 58.8-161.0-103.7 125.2 11.7 29.0 5.7 29 29 A D S S+ 0 0 57 -2,-0.5 59,-1.0 57,-0.2 2,-0.2 0.885 78.4 24.3 -66.7 -38.9 8.8 31.5 5.8 30 30 A D S S- 0 0 43 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.694 81.3-105.9-124.7 175.4 9.3 32.0 9.5 31 31 A T + 0 0 0 43,-0.5 45,-2.9 -2,-0.2 2,-0.4 -0.882 36.3 179.3-102.7 128.0 11.8 31.7 12.3 32 32 A V E -gH 76 84B 5 52,-1.5 52,-2.8 -2,-0.5 2,-0.3 -0.995 4.7-169.9-135.6 130.5 11.5 28.8 14.7 33 33 A L E -g 77 0B 0 43,-3.0 45,-2.3 -2,-0.4 47,-0.2 -0.827 30.4 -98.0-118.2 156.1 13.7 28.0 17.6 34 34 A E S S- 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.174 73.5 -51.4 -62.7 163.1 14.0 24.9 19.9 35 35 A E S S+ 0 0 111 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.045 80.8 134.0 -43.9 130.1 12.2 25.1 23.3 36 36 A M - 0 0 18 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.951 54.2 -94.7-167.5 166.5 13.1 28.3 25.2 37 37 A S - 0 0 96 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.767 37.5-179.0 -97.7 140.2 11.2 30.9 27.2 38 38 A L - 0 0 11 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.979 26.2-110.0-136.0 148.8 10.2 34.2 25.6 39 39 A P S S+ 0 0 97 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.343 71.2 21.8 -76.3 157.3 8.4 37.3 27.1 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.251 95.6 -32.4 88.0-173.9 4.8 38.4 26.3 41 41 A R - 0 0 223 19,-0.1 19,-0.6 -2,-0.1 2,-0.3 -0.408 54.5-168.1 -82.6 159.6 1.7 36.7 24.9 42 42 A W E -I 59 0B 125 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.969 11.1-154.1-146.4 160.5 1.7 33.9 22.4 43 43 A K E -I 58 0B 133 15,-1.4 15,-3.1 -2,-0.3 2,-0.1 -0.952 30.6-102.6-133.8 151.6 -0.7 32.0 20.1 44 44 A P E +I 57 0B 94 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.438 39.3 178.0 -75.6 149.8 -0.5 28.4 18.8 45 45 A K E -I 56 0B 69 11,-1.9 11,-2.7 -2,-0.1 2,-0.5 -0.991 23.9-141.6-149.9 149.0 0.5 27.8 15.2 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.968 22.9-172.6-112.7 124.0 1.0 24.7 13.0 47 47 A I E -I 54 0B 23 7,-2.3 7,-2.1 -2,-0.5 2,-0.4 -0.941 7.2-150.4-119.2 143.5 4.0 24.9 10.6 48 48 A G E +I 53 0B 42 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.876 25.5 142.4-120.0 148.1 4.8 22.4 8.0 49 49 A G E > -I 52 0B 18 3,-2.5 3,-1.9 -2,-0.4 2,-0.2 -0.657 64.1 -28.7-149.0-156.8 8.0 21.2 6.2 50 50 A I T 3 S+ 0 0 25 1,-0.3 101,-1.8 -2,-0.2 102,-0.7 -0.536 132.8 25.4 -66.4 131.3 9.4 18.0 4.9 51 51 A G T 3 S- 0 0 31 128,-0.3 2,-0.3 -2,-0.2 -1,-0.3 0.302 122.7 -85.4 97.4 -13.2 7.9 15.2 7.1 52 52 A G E < -I 49 0B 26 -3,-1.9 -3,-2.5 100,-0.1 2,-0.3 -0.783 64.8 -27.6 118.2-158.8 4.8 17.1 8.0 53 53 A F E -I 48 0B 144 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.699 37.4-167.4-107.0 155.0 3.6 19.7 10.6 54 54 A I E -I 47 0B 21 -7,-2.1 -7,-2.3 -2,-0.3 2,-0.4 -0.958 25.8-119.5-133.3 149.7 4.7 20.5 14.2 55 55 A K E +I 46 0B 146 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.779 38.5 172.6 -93.0 134.8 2.8 22.7 16.7 56 56 A V E -I 45 0B 4 -11,-2.7 -11,-1.9 -2,-0.4 2,-0.5 -0.843 33.9-110.3-134.9 169.2 4.7 25.7 18.0 57 57 A R E -IJ 44 77B 53 20,-2.8 20,-2.4 -2,-0.3 2,-0.6 -0.895 29.8-141.7-103.5 133.3 4.1 28.8 20.1 58 58 A Q E -IJ 43 76B 44 -15,-3.1 -15,-1.4 -2,-0.5 2,-0.5 -0.864 17.6-175.6-101.8 118.9 4.1 32.1 18.2 59 59 A Y E -IJ 42 75B 10 16,-2.4 16,-2.9 -2,-0.6 3,-0.3 -0.948 12.0-154.2-112.2 127.5 5.6 35.2 19.9 60 60 A D E + 0 0 73 -19,-0.6 14,-0.2 -2,-0.5 -19,-0.1 -0.590 65.6 20.8-101.0 162.2 5.4 38.5 18.2 61 61 A Q E S+ 0 0 158 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.906 78.3 164.7 51.2 52.4 7.5 41.7 18.3 62 62 A I E - J 0 73B 16 11,-2.8 11,-1.9 -3,-0.3 2,-0.4 -0.850 34.4-130.1-103.2 134.3 10.6 39.9 19.6 63 63 A L E + J 0 72B 98 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.663 34.3 168.5 -83.6 133.1 14.1 41.5 19.6 64 64 A I E -EJ 15 71B 1 7,-2.5 7,-2.1 -2,-0.4 2,-0.5 -0.990 27.1-147.0-143.7 150.0 16.9 39.4 18.1 65 65 A E E -EJ 14 70B 67 -51,-2.0 -51,-2.2 -2,-0.3 2,-0.6 -0.982 15.9-165.8-120.6 120.7 20.4 40.1 16.9 66 66 A I E > -EJ 13 69B 0 3,-3.1 3,-2.9 -2,-0.5 -53,-0.2 -0.930 69.7 -31.1-113.6 116.8 21.7 38.0 14.0 67 67 A C T 3 S- 0 0 56 -55,-2.1 -1,-0.2 -2,-0.6 -54,-0.1 0.869 129.8 -42.6 45.9 43.1 25.4 37.9 13.2 68 68 A G T 3 S+ 0 0 66 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.247 116.6 111.9 92.2 -13.4 25.7 41.4 14.6 69 69 A H E < - J 0 66B 70 -3,-2.9 -3,-3.1 24,-0.0 -1,-0.2 -0.848 58.5-139.8-101.8 124.2 22.5 42.9 13.0 70 70 A K E + J 0 65B 143 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.461 31.3 155.5 -79.5 149.5 19.6 43.9 15.2 71 71 A A E - J 0 64B 9 -7,-2.1 -7,-2.5 -2,-0.1 2,-0.4 -0.971 30.3-136.9-162.3 168.6 16.0 43.2 14.2 72 72 A I E + J 0 63B 103 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.993 41.4 110.9-136.5 141.6 12.5 42.7 15.5 73 73 A G E - 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