==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-OCT-05 2BB9 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR A.B.SMITH III,A.K.CHARNLEY,L.C.KUO,S.MUNSHI . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9991.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 125 63.1 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 . 71 35.9 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 . 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 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 93 0, 0.0 198,-1.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 165.2 -0.4 3.8 5.1 2 2 A Q E -A 198 0A 137 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.955 360.0-156.0-111.0 114.5 -0.3 6.3 2.2 3 3 A I E -A 197 0A 31 194,-3.0 194,-2.3 -2,-0.6 2,-0.1 -0.838 7.9-139.0-100.3 124.2 0.8 9.7 3.5 4 4 A T - 0 0 54 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.333 3.6-148.0 -73.3 155.4 -0.2 12.8 1.5 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 -1,-0.1 0.198 75.5 99.9-109.9 14.7 2.2 15.6 0.9 6 6 A W S S+ 0 0 176 2,-0.1 2,-0.3 185,-0.1 -1,-0.1 0.819 98.1 23.6 -65.9 -29.8 -0.5 18.4 0.8 7 7 A Q S S- 0 0 124 -3,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.795 113.3 -71.4-125.7 169.1 0.6 19.0 4.4 8 8 A R - 0 0 113 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.411 51.3-115.9 -61.9 136.9 3.8 18.2 6.2 9 9 A P + 0 0 2 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.544 50.1 170.2 -79.3 81.8 4.1 14.5 6.7 10 10 A L E +D 23 0B 68 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.758 4.4 172.0 -96.6 138.7 4.1 14.5 10.5 11 11 A V E -D 22 0B 15 11,-2.6 11,-2.8 -2,-0.4 2,-0.4 -0.920 34.1-103.3-140.8 165.1 3.7 11.3 12.5 12 12 A T E -D 21 0B 87 -2,-0.3 55,-2.0 9,-0.2 2,-0.3 -0.745 36.6-172.4 -93.0 136.9 3.9 10.1 16.1 13 13 A I E -DE 20 66B 1 7,-2.9 7,-2.2 -2,-0.4 2,-0.5 -0.885 16.1-144.3-125.6 158.5 7.0 8.3 17.3 14 14 A K E +DE 19 65B 91 51,-2.1 51,-2.0 -2,-0.3 2,-0.3 -0.991 31.2 153.9-125.9 121.5 7.9 6.5 20.5 15 15 A I E > +D 18 0B 2 3,-2.3 3,-1.0 -2,-0.5 49,-0.1 -0.973 64.5 1.4-151.1 132.3 11.4 6.8 21.8 16 16 A G T 3 S- 0 0 54 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.783 129.5 -56.3 63.2 27.9 12.9 6.5 25.3 17 17 A G T 3 S+ 0 0 69 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.650 117.5 99.5 80.0 15.8 9.5 5.8 26.7 18 18 A Q E < -D 15 0B 102 -3,-1.0 -3,-2.3 2,-0.0 2,-0.3 -0.986 66.5-125.5-140.0 148.6 7.9 9.0 25.4 19 19 A L E +D 14 0B 125 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.709 33.4 167.6 -91.8 138.6 5.7 10.1 22.5 20 20 A K E -D 13 0B 41 -7,-2.2 -7,-2.9 -2,-0.3 2,-0.4 -0.948 34.6-114.7-144.7 163.0 6.7 12.8 20.1 21 21 A E E +D 12 0B 121 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.856 38.6 179.0-101.2 135.5 5.7 14.3 16.8 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.6 -2,-0.4 2,-0.5 -0.967 27.1-121.2-139.8 155.7 8.3 14.0 14.0 23 23 A L E -Df 10 84B 5 60,-2.9 62,-3.1 -2,-0.3 2,-0.8 -0.812 21.4-133.2 -98.4 127.3 8.6 14.9 10.3 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.5 62,-0.2 -0.715 31.9-174.6 -79.8 112.7 9.3 12.2 7.7 25 25 A D > - 0 0 16 60,-2.7 3,-1.6 -2,-0.8 62,-0.4 -0.863 24.2-179.2-119.9 102.0 12.1 13.7 5.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 99,-0.1 0.714 84.4 64.9 -67.4 -20.1 13.4 11.9 2.6 27 27 A G T 3 S+ 0 0 15 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.378 88.3 83.9 -84.9 6.4 15.9 14.6 2.1 28 28 A A < - 0 0 18 -3,-1.6 59,-3.2 57,-0.2 60,-0.2 -0.936 58.2-161.5-115.8 130.7 17.8 13.8 5.3 29 29 A D S S+ 0 0 52 -2,-0.5 59,-1.4 57,-0.2 2,-0.2 0.874 79.4 36.2 -70.3 -39.4 20.4 11.1 5.6 30 30 A D S S- 0 0 58 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.579 78.9-116.0-113.3 174.0 20.1 11.0 9.4 31 31 A T - 0 0 0 43,-0.4 45,-2.7 -2,-0.2 2,-0.4 -0.930 31.6-177.5-110.7 128.6 17.5 11.3 12.2 32 32 A V E -gH 76 84B 6 52,-1.6 52,-2.9 -2,-0.5 2,-0.3 -0.995 3.1-170.8-134.3 131.8 17.7 14.2 14.6 33 33 A L E -g 77 0B 0 43,-2.8 45,-2.4 -2,-0.4 47,-0.2 -0.835 31.4 -96.3-118.7 156.3 15.5 15.0 17.6 34 34 A E S S- 0 0 100 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.217 72.5 -53.6 -63.4 160.2 15.2 18.0 19.9 35 35 A E S S+ 0 0 119 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.022 80.6 134.9 -41.6 126.4 17.1 17.9 23.2 36 36 A M - 0 0 18 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.958 53.8 -95.4-165.1 164.9 16.3 14.7 25.2 37 37 A S + 0 0 105 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.737 37.8 179.4 -95.1 141.4 18.1 12.1 27.2 38 38 A L - 0 0 12 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.980 26.8-111.0-137.8 149.1 19.1 8.7 25.6 39 39 A P S S+ 0 0 93 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.363 71.5 28.7 -79.3 159.6 20.9 5.7 27.0 40 40 A G S S- 0 0 42 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.260 94.8 -39.8 90.1-177.7 24.4 4.5 26.1 41 41 A R - 0 0 217 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.365 54.1-166.3 -82.4 164.3 27.5 6.2 24.9 42 42 A W E -I 59 0B 115 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.968 11.6-149.5-148.5 162.2 27.6 9.0 22.3 43 43 A K E -I 58 0B 149 15,-1.4 15,-3.1 -2,-0.3 2,-0.1 -0.962 30.4-104.4-133.4 149.2 30.0 10.9 20.0 44 44 A P E +I 57 0B 83 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.399 41.1 176.0 -73.1 151.2 29.9 14.5 18.8 45 45 A K E -I 56 0B 71 11,-2.0 11,-3.0 -2,-0.1 2,-0.5 -0.992 24.4-140.2-154.6 150.1 28.8 15.3 15.2 46 46 A M E -I 55 0B 116 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.964 19.5-174.3-114.6 127.0 28.2 18.3 13.0 47 47 A I E -I 54 0B 26 7,-2.3 7,-2.3 -2,-0.5 2,-0.3 -0.965 7.0-165.9-121.4 139.4 25.3 18.2 10.6 48 48 A G E +I 53 0B 42 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.870 23.0 125.6-128.0 159.1 24.5 20.9 8.1 49 49 A G E > -I 52 0B 21 3,-2.1 3,-2.0 -2,-0.3 2,-0.2 -0.777 66.6 -0.4-169.4-145.9 21.8 22.1 5.8 50 50 A I T 3 S+ 0 0 21 1,-0.3 101,-2.2 -2,-0.2 102,-0.6 -0.459 132.4 18.4 -62.8 127.5 19.9 25.3 5.0 51 51 A G T 3 S- 0 0 37 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.259 122.7 -83.9 95.4 -13.8 21.2 28.0 7.4 52 52 A G E < -I 49 0B 29 -3,-2.0 -3,-2.1 100,-0.1 2,-0.2 -0.809 65.3 -32.6 118.9-158.8 24.4 26.2 8.3 53 53 A F E -I 48 0B 139 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.695 38.8-164.1-107.5 156.3 25.6 23.6 10.7 54 54 A I E -I 47 0B 21 -7,-2.3 -7,-2.3 -2,-0.2 2,-0.4 -0.970 23.5-120.3-134.8 149.5 24.5 22.5 14.2 55 55 A K E +I 46 0B 119 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.768 37.9 173.9 -92.7 134.5 26.4 20.3 16.7 56 56 A V E -I 45 0B 3 -11,-3.0 -11,-2.0 -2,-0.4 2,-0.5 -0.873 33.1-113.9-135.8 166.7 24.6 17.2 17.9 57 57 A R E -IJ 44 77B 45 20,-2.7 20,-2.3 -2,-0.3 2,-0.6 -0.906 28.9-142.6-104.2 130.4 25.2 14.1 20.0 58 58 A Q E -IJ 43 76B 48 -15,-3.1 -15,-1.4 -2,-0.5 2,-0.5 -0.851 17.6-175.6 -99.2 117.6 25.2 10.8 18.1 59 59 A Y E -IJ 42 75B 11 16,-2.4 16,-2.8 -2,-0.6 3,-0.3 -0.945 12.2-151.8-111.7 129.2 23.6 7.8 19.8 60 60 A D E + 0 0 79 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.596 66.2 19.1-101.6 162.0 23.8 4.4 18.1 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.914 77.5 165.7 48.8 55.3 21.6 1.3 18.3 62 62 A I E - J 0 73B 13 11,-2.6 11,-1.8 -3,-0.3 2,-0.3 -0.863 33.7-129.5-103.2 132.6 18.5 3.2 19.6 63 63 A L E + J 0 72B 129 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.635 34.6 170.2 -82.1 135.9 15.1 1.5 19.5 64 64 A I E - J 0 71B 5 7,-2.6 7,-2.2 -2,-0.3 2,-0.5 -0.988 27.9-146.2-146.4 152.5 12.3 3.6 18.0 65 65 A E E -EJ 14 70B 66 -51,-2.0 -51,-2.1 -2,-0.3 2,-0.6 -0.986 15.7-172.5-121.8 119.8 8.7 3.1 16.9 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-1.6 -2,-0.5 -53,-0.2 -0.944 74.5 -24.1-117.4 112.3 7.5 5.2 13.9 67 67 A C T 3 S- 0 0 46 -55,-2.0 -1,-0.2 -2,-0.6 -54,-0.1 0.854 129.3 -48.3 57.2 35.5 3.7 5.0 13.1 68 68 A G T 3 S+ 0 0 68 -56,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.490 115.0 120.5 84.5 2.4 3.6 1.7 14.9 69 69 A H E < - J 0 66B 67 -3,-1.6 -3,-2.9 2,-0.0 -1,-0.2 -0.899 55.3-142.2-105.8 118.7 6.6 0.3 13.1 70 70 A K E + J 0 65B 165 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.475 31.7 151.2 -79.2 148.1 9.5 -0.8 15.2 71 71 A A E - J 0 64B 15 -7,-2.2 -7,-2.6 -2,-0.2 2,-0.3 -0.961 31.3-136.6-162.8 171.5 13.1 -0.2 14.1 72 72 A I E + J 0 63B 77 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.992 39.9 113.3-139.9 144.3 16.6 0.4 15.5 73 73 A G E - 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