==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-DEC-03 1RQ9 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR B.C.LOGSDON,J.F.VICKREY,P.MARTIN,G.PROTEASA,J.I.KOEPKE, . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10726.0 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 . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 30.8 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 . 5 2.5 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 . 34 17.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 5.6 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 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 RESIDUES PER ALPHA HELIX . 0 3 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 0 0 0 PARALLEL BRIDGES PER LADDER . 3 3 1 2 0 2 1 1 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 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 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 95 0, 0.0 198,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 130.5 57.3 26.9 -5.8 2 2 A Q E -A 198 0A 126 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.705 360.0-159.0 -87.4 134.0 56.6 26.2 -9.4 3 3 A I E -A 197 0A 37 194,-3.1 194,-1.8 -2,-0.4 -1,-0.0 -0.906 4.6-151.7-120.1 105.2 55.2 22.8 -10.1 4 4 A T - 0 0 50 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.110 15.5-132.5 -60.6 169.7 55.5 21.4 -13.6 5 5 A L S S+ 0 0 1 190,-0.3 186,-0.3 1,-0.1 185,-0.2 -0.094 72.2 113.8-122.3 34.4 52.8 19.0 -14.7 6 6 A W S S+ 0 0 160 185,-0.1 2,-0.2 184,-0.1 -1,-0.1 0.693 89.3 32.1 -75.5 -14.9 54.8 16.2 -16.2 7 7 A Q S S- 0 0 90 -3,-0.2 0, 0.0 180,-0.0 0, 0.0 -0.804 111.0 -73.0-131.7 169.2 53.4 14.2 -13.2 8 8 A R - 0 0 123 -2,-0.2 2,-2.5 1,-0.1 119,-0.1 -0.536 51.0-119.5 -67.5 124.0 50.1 14.3 -11.2 9 9 A P + 0 0 3 0, 0.0 15,-3.8 0, 0.0 2,-0.8 -0.332 51.3 160.7 -66.9 72.0 50.2 17.5 -9.0 10 10 A I E +D 23 0B 82 -2,-2.5 13,-0.3 13,-0.3 2,-0.2 -0.808 8.5 169.2-102.0 102.9 50.0 15.7 -5.6 11 11 A V E -D 22 0B 17 11,-2.3 11,-2.0 -2,-0.8 2,-0.4 -0.585 34.3-106.0-105.7 170.5 51.2 17.8 -2.7 12 12 A T E -D 21 0B 62 9,-0.2 55,-1.6 -2,-0.2 2,-0.3 -0.805 32.9-174.4-100.8 136.6 50.9 17.2 1.0 13 13 A I E -DE 20 66B 3 7,-2.2 7,-2.0 -2,-0.4 2,-0.6 -0.860 21.9-131.1-123.5 160.1 48.5 19.2 3.2 14 14 A K E +DE 19 65B 98 51,-1.9 51,-1.3 -2,-0.3 2,-0.4 -0.937 35.8 167.7-116.2 110.2 48.1 19.2 6.9 15 15 A I E > -D 18 0B 3 3,-1.9 3,-3.0 -2,-0.6 49,-0.1 -0.951 58.9 -8.1-128.7 145.7 44.4 18.9 8.0 16 16 A G T 3 S- 0 0 54 47,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.732 126.5 -59.4 48.1 24.2 42.6 18.2 11.3 17 17 A G T 3 S+ 0 0 75 1,-0.4 -1,-0.3 -3,-0.0 2,-0.2 0.167 119.4 105.0 93.0 -18.6 46.0 17.5 12.8 18 18 A Q E < -D 15 0B 92 -3,-3.0 -3,-1.9 1,-0.0 2,-0.5 -0.492 67.0-126.4 -94.5 165.9 46.7 14.7 10.3 19 19 A L E +D 14 0B 118 -5,-0.2 2,-0.3 -2,-0.2 -5,-0.2 -0.954 37.2 158.7-115.0 123.2 49.0 14.6 7.3 20 20 A K E -D 13 0B 53 -7,-2.0 -7,-2.2 -2,-0.5 2,-0.2 -0.861 36.9-109.2-137.9 172.1 47.7 13.5 3.9 21 21 A E E -D 12 0B 115 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.642 32.5-177.9 -97.6 159.3 48.3 13.8 0.1 22 22 A A E -D 11 0B 1 -11,-2.0 -11,-2.3 -2,-0.2 2,-0.4 -0.940 25.0-127.2-161.6 135.9 46.2 15.8 -2.2 23 23 A L E -Df 10 84B 20 60,-1.8 62,-2.4 -2,-0.3 2,-2.4 -0.714 23.4-129.5 -86.2 128.9 46.1 16.4 -6.0 24 24 A L E - f 0 85B 0 -15,-3.8 2,-0.7 -2,-0.4 62,-0.1 -0.485 38.3-178.7 -78.8 73.6 46.0 20.1 -7.0 25 25 A N > - 0 0 26 -2,-2.4 3,-0.6 60,-0.5 65,-0.1 -0.684 16.8-179.0 -80.0 107.3 43.0 19.6 -9.3 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.2 1,-0.2 61,-0.1 0.659 78.9 67.7 -82.5 -18.5 42.1 22.9 -11.0 27 27 A G T 3 S+ 0 0 30 81,-0.1 2,-0.4 96,-0.1 -1,-0.2 0.064 88.6 92.3 -86.8 26.1 39.2 21.3 -12.9 28 28 A A < - 0 0 17 -3,-0.6 59,-2.5 1,-0.2 60,-0.3 -0.986 56.6-168.0-124.8 126.8 37.6 21.0 -9.4 29 29 A D S S+ 0 0 80 -2,-0.4 59,-1.4 57,-0.2 2,-0.2 0.927 76.2 37.5 -75.6 -45.2 35.4 23.7 -7.9 30 30 A D S S- 0 0 47 56,-0.1 2,-0.5 57,-0.1 45,-0.1 -0.511 76.9-119.3-108.1 171.7 35.5 22.1 -4.4 31 31 A T - 0 0 2 43,-0.4 45,-2.1 54,-0.2 2,-0.5 -0.943 28.3-173.0-112.3 118.7 37.9 20.3 -2.1 32 32 A V E -gH 76 84B 13 52,-0.9 52,-2.3 -2,-0.5 2,-0.4 -0.954 2.2-166.3-118.2 129.1 37.0 16.8 -1.1 33 33 A L E -g 77 0B 3 43,-2.3 45,-1.8 -2,-0.5 3,-0.2 -0.889 30.8-102.5-116.3 143.8 38.9 14.8 1.5 34 34 A E E S-g 78 0B 72 -2,-0.4 49,-0.0 1,-0.2 43,-0.0 -0.415 74.9 -57.2 -60.2 129.6 38.7 11.1 2.3 35 35 A E S S+ 0 0 136 43,-0.8 2,-0.2 -2,-0.1 -1,-0.2 0.418 75.6 157.1 -8.0 125.9 36.7 10.5 5.5 36 36 A V - 0 0 22 -3,-0.2 -1,-0.1 2,-0.1 -20,-0.1 -0.713 43.7-119.2-143.8-167.5 38.1 12.5 8.4 37 37 A N + 0 0 140 -2,-0.2 -2,-0.0 -21,-0.1 -21,-0.0 -0.110 34.8 175.8-139.8 41.6 36.6 13.8 11.7 38 38 A L - 0 0 10 1,-0.1 -2,-0.1 24,-0.0 39,-0.0 -0.108 27.5-127.7 -48.2 141.6 37.0 17.6 11.7 39 39 A P + 0 0 109 0, 0.0 -1,-0.1 0, 0.0 23,-0.0 0.195 68.7 63.5 -73.6-156.1 35.4 19.3 14.7 40 40 A G S S- 0 0 66 19,-0.1 22,-0.0 2,-0.0 2,-0.0 0.223 93.4 -64.1 60.0 168.4 32.9 22.1 14.4 41 41 A R - 0 0 219 19,-0.0 19,-0.4 1,-0.0 2,-0.3 -0.146 51.4-175.2 -78.7-178.5 29.5 21.8 12.7 42 42 A W - 0 0 109 17,-0.1 17,-0.2 2,-0.0 15,-0.0 -0.939 18.4-126.0-165.0 173.9 28.9 21.1 9.1 43 43 A K E -I 58 0B 119 15,-1.9 15,-4.1 -2,-0.3 2,-0.4 -0.953 28.5-109.7-133.2 150.0 26.1 20.8 6.6 44 44 A P E +I 57 0B 86 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.703 41.5 177.6 -84.1 129.5 25.2 18.0 4.3 45 45 A K E -I 56 0B 72 11,-2.2 11,-3.4 -2,-0.4 2,-0.4 -0.949 22.5-135.3-131.8 152.3 25.9 18.7 0.6 46 46 A L E +I 55 0B 94 -2,-0.3 9,-0.2 9,-0.2 2,-0.2 -0.851 28.3 165.8-106.9 140.5 25.5 16.8 -2.7 47 47 A I E +I 54 0B 34 7,-2.5 7,-1.0 -2,-0.4 0, 0.0 -0.532 41.8 52.7-132.1-158.5 28.2 16.8 -5.4 48 48 A G E -I 53 0B 58 5,-0.2 5,-0.2 -2,-0.2 3,-0.1 -0.268 50.3-171.5 57.4-154.0 29.0 14.7 -8.4 49 49 A G E > +I 52 0B 33 3,-0.9 2,-0.7 1,-0.4 3,-0.5 0.104 54.4 95.7 154.6 -24.5 26.0 14.5 -10.7 50 50 A I T 3 S+ 0 0 148 1,-0.2 -1,-0.4 2,-0.1 0, 0.0 -0.866 102.9 7.7 -95.2 114.3 27.0 12.0 -13.3 51 51 A G T 3 S- 0 0 91 -2,-0.7 -1,-0.2 -3,-0.1 2,-0.2 0.495 137.0 -52.4 92.2 8.2 25.7 8.6 -12.2 52 52 A G E < S-I 49 0B 46 -3,-0.5 -3,-0.9 2,-0.0 2,-0.4 -0.550 80.3 -64.8 113.3 176.9 23.7 10.1 -9.3 53 53 A F E -I 48 0B 140 -2,-0.2 2,-0.6 -5,-0.2 -5,-0.2 -0.810 33.5-143.1-106.7 145.1 24.9 12.4 -6.6 54 54 A V E -I 47 0B 49 -7,-1.0 -7,-2.5 -2,-0.4 2,-0.4 -0.918 20.5-143.2-104.1 123.7 27.4 11.6 -3.9 55 55 A K E +I 46 0B 134 -2,-0.6 -9,-0.2 -9,-0.2 2,-0.2 -0.715 27.6 164.1 -89.4 136.2 26.5 13.2 -0.5 56 56 A V E -I 45 0B 6 -11,-3.4 -11,-2.2 -2,-0.4 2,-0.5 -0.733 39.1 -90.6-136.8-174.3 29.2 14.6 1.8 57 57 A R E -IJ 44 77B 79 20,-1.7 20,-3.6 -13,-0.2 2,-0.4 -0.914 32.5-149.0-108.7 124.9 29.7 16.8 4.8 58 58 A Q E -I 43 0B 36 -15,-4.1 -15,-1.9 -2,-0.5 2,-0.3 -0.772 17.3-178.3 -94.7 133.7 30.4 20.5 4.2 59 59 A Y - 0 0 7 -2,-0.4 16,-0.8 -17,-0.2 2,-0.4 -0.921 12.4-142.5-127.3 155.0 32.6 22.4 6.7 60 60 A D S S- 0 0 80 -19,-0.4 13,-0.0 -2,-0.3 14,-0.0 -0.925 71.6 -0.1-125.8 149.3 33.7 26.0 6.8 61 61 A Q S S+ 0 0 143 -2,-0.4 -1,-0.2 1,-0.2 13,-0.1 0.767 75.8 168.7 52.1 26.5 36.8 27.9 7.7 62 62 A V - 0 0 17 11,-0.3 11,-0.9 -3,-0.1 -1,-0.2 -0.583 40.6-119.7 -69.9 105.3 38.4 24.6 8.5 63 63 A P E + K 0 72B 91 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.125 41.5 176.1 -46.1 142.2 42.0 25.6 8.8 64 64 A I E - K 0 71B 9 7,-3.4 7,-3.2 -49,-0.1 2,-0.4 -0.984 20.0-148.6-150.2 145.8 44.3 23.9 6.3 65 65 A E E -EK 14 70B 51 -51,-1.3 -51,-1.9 -2,-0.3 2,-0.5 -0.961 9.1-166.5-119.4 133.9 48.0 24.2 5.4 66 66 A I E > S-EK 13 69B 0 3,-1.7 3,-3.4 -2,-0.4 -53,-0.2 -0.953 71.6 -29.2-124.5 118.1 49.4 23.6 1.9 67 67 A C T 3 S- 0 0 54 -55,-1.6 -1,-0.2 -2,-0.5 -54,-0.1 0.954 130.7 -43.0 43.5 58.6 53.1 23.2 1.3 68 68 A G T 3 S+ 0 0 45 1,-0.2 2,-1.4 -3,-0.1 -1,-0.3 0.415 112.9 129.8 70.2 -5.1 53.7 25.3 4.4 69 69 A H E < -K 66 0B 61 -3,-3.4 -3,-1.7 2,-0.0 2,-0.2 -0.636 48.9-154.1 -87.1 85.5 51.0 27.7 3.2 70 70 A K E +K 65 0B 160 -2,-1.4 2,-0.3 -5,-0.3 -5,-0.3 -0.405 32.6 149.4 -60.2 123.2 48.7 28.1 6.2 71 71 A V E -K 64 0B 26 -7,-3.2 -7,-3.4 -2,-0.2 2,-0.4 -0.900 40.3-122.4-149.1 174.7 45.2 29.0 5.0 72 72 A I E +K 63 0B 89 -2,-0.3 2,-0.3 -9,-0.2 -11,-0.1 -0.983 39.9 134.6-128.3 136.1 41.5 28.7 5.7 73 73 A G - 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