==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-OCT-11 4A4Q . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS; . AUTHOR X.WU,P.OHRNGREN,A.A.JOSHI,A.TREJOS,M.PERSSON,R.K.ARVELA,H.WA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9897.0 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 . 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 . 21 10.6 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 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 88 0, 0.0 198,-1.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 168.1 29.5 39.4 4.9 2 2 A Q E -A 198 0A 137 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.927 360.0-155.3-107.0 117.1 29.4 36.8 2.2 3 3 A I E -A 197 0A 37 194,-3.1 194,-2.3 -2,-0.6 2,-0.1 -0.811 10.2-139.0 -95.7 122.3 28.3 33.4 3.4 4 4 A T - 0 0 59 -2,-0.6 3,-0.2 192,-0.2 192,-0.1 -0.356 2.4-148.5 -73.7 156.2 29.4 30.4 1.4 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.1 -1,-0.1 0.203 75.9 99.5-111.0 14.5 27.0 27.5 0.8 6 6 A W S S+ 0 0 179 184,-0.1 2,-0.3 185,-0.1 -1,-0.1 0.788 97.4 25.4 -66.2 -28.3 29.7 24.8 0.7 7 7 A Q S S- 0 0 125 -3,-0.2 0, 0.0 3,-0.0 0, 0.0 -0.834 112.0 -72.6-127.9 167.3 28.6 24.2 4.3 8 8 A R - 0 0 144 -2,-0.3 2,-2.1 1,-0.1 119,-0.1 -0.397 50.3-117.8 -61.8 134.7 25.4 24.8 6.2 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.497 48.1 171.5 -77.7 77.2 25.0 28.6 6.7 10 10 A L E +D 23 0B 72 -2,-2.1 2,-0.3 13,-0.2 13,-0.2 -0.712 4.3 175.2 -91.1 137.4 25.0 28.5 10.5 11 11 A V E -D 22 0B 13 11,-2.9 11,-3.0 -2,-0.4 2,-0.4 -0.908 32.2-109.4-136.7 164.4 25.2 31.7 12.5 12 12 A T E -D 21 0B 88 -2,-0.3 55,-1.4 9,-0.2 2,-0.3 -0.792 35.4-172.9 -95.2 135.3 25.1 32.9 16.1 13 13 A I E -DE 20 66B 4 7,-2.9 7,-2.1 -2,-0.4 2,-0.5 -0.908 17.7-141.5-126.0 155.6 22.0 34.8 17.2 14 14 A K E +DE 19 65B 73 51,-2.3 51,-1.7 -2,-0.3 2,-0.3 -0.983 34.1 154.1-119.3 122.2 21.1 36.5 20.4 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.3 -2,-0.5 49,-0.1 -0.984 62.3 -0.3-151.5 136.8 17.5 36.2 21.7 16 16 A G T 3 S- 0 0 41 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.853 128.1 -59.2 54.8 35.1 15.8 36.4 25.0 17 17 A G T 3 S+ 0 0 69 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.579 118.2 110.2 71.6 8.8 19.2 37.0 26.6 18 18 A Q E < -D 15 0B 79 -3,-2.3 -3,-2.4 2,-0.0 2,-0.5 -0.759 63.7-134.5-114.7 160.8 20.5 33.7 25.2 19 19 A L E +D 14 0B 133 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.972 32.6 167.9-116.4 122.1 23.0 32.8 22.5 20 20 A K E -D 13 0B 42 -7,-2.1 -7,-2.9 -2,-0.5 2,-0.4 -0.922 33.9-120.2-132.8 158.5 22.0 30.1 20.1 21 21 A E E +D 12 0B 119 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.834 37.4 178.4 -98.6 134.7 23.2 28.7 16.8 22 22 A A E -D 11 0B 1 -11,-3.0 -11,-2.9 -2,-0.4 2,-0.5 -0.956 28.5-117.5-138.8 158.1 20.8 28.9 13.9 23 23 A L E -Df 10 84B 15 60,-2.4 62,-3.4 -2,-0.3 2,-0.9 -0.793 24.0-129.4 -96.0 128.3 20.5 28.1 10.2 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.1 -0.689 36.4-172.3 -75.7 111.6 20.0 30.9 7.6 25 25 A D > + 0 0 19 60,-2.7 3,-1.4 -2,-0.9 62,-0.3 -0.848 25.5 179.6-118.3 99.5 17.1 29.3 5.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.685 85.4 60.9 -68.7 -17.1 15.8 30.9 2.6 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.607 88.6 89.1 -84.6 -11.2 13.2 28.2 2.2 28 28 A A < - 0 0 19 -3,-1.4 59,-2.9 57,-0.2 60,-0.2 -0.760 56.5-165.0 -93.0 127.5 11.5 29.1 5.5 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.2 57,-0.2 2,-0.2 0.900 79.0 31.4 -70.5 -42.0 8.7 31.6 5.7 30 30 A D S S- 0 0 52 57,-0.2 2,-0.5 56,-0.1 57,-0.2 -0.569 82.3-111.2-113.3 174.8 9.1 31.9 9.5 31 31 A T - 0 0 3 43,-0.4 45,-2.9 -2,-0.2 2,-0.4 -0.920 34.1-176.1-107.6 128.1 11.8 31.6 12.1 32 32 A V E -gH 76 84B 13 52,-1.6 52,-2.9 -2,-0.5 2,-0.3 -0.993 3.1-175.0-131.8 131.5 11.5 28.6 14.5 33 33 A L E -g 77 0B 1 43,-2.9 45,-2.2 -2,-0.4 47,-0.3 -0.866 32.1 -98.7-121.5 155.8 13.6 27.8 17.5 34 34 A E S S- 0 0 82 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.190 72.6 -50.2 -65.1 164.8 13.8 24.8 19.8 35 35 A E S S+ 0 0 116 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.034 79.9 138.7 -42.6 126.0 12.0 25.0 23.2 36 36 A M - 0 0 15 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.959 51.9 -98.2-161.5 164.0 12.9 28.2 25.1 37 37 A S + 0 0 95 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.758 36.9 177.9 -95.7 139.1 11.2 30.8 27.1 38 38 A L - 0 0 8 -2,-0.4 2,-0.1 2,-0.1 -2,-0.0 -0.991 25.8-117.0-137.7 144.6 10.1 34.1 25.6 39 39 A P + 0 0 95 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.347 69.3 30.7 -79.0 161.1 8.2 37.1 27.2 40 40 A G S S- 0 0 56 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.276 95.1 -35.0 90.5-176.8 4.8 38.4 26.2 41 41 A R - 0 0 127 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.292 54.4-178.7 -79.7 165.8 1.7 36.8 24.7 42 42 A W - 0 0 131 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.974 14.5-151.0-158.0 165.1 1.6 34.0 22.2 43 43 A K E -I 58 0B 111 15,-1.2 15,-3.0 -2,-0.3 13,-0.0 -0.988 30.7-100.0-143.4 148.5 -0.8 31.8 20.2 44 44 A P E +I 57 0B 82 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.317 40.4 176.4 -68.5 150.7 -0.6 28.3 18.8 45 45 A K E -I 56 0B 69 11,-1.9 11,-2.9 2,-0.0 2,-0.5 -0.988 24.2-139.3-153.8 149.4 0.3 27.6 15.2 46 46 A M E -I 55 0B 115 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.963 20.7-172.4-113.3 127.1 0.9 24.5 13.0 47 47 A I E -I 54 0B 24 7,-2.2 7,-2.0 -2,-0.5 2,-0.4 -0.960 7.7-151.9-120.9 139.9 3.8 24.7 10.5 48 48 A G E +I 53 0B 45 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.872 26.3 140.7-116.3 145.9 4.4 22.1 7.9 49 49 A G E > -I 52 0B 19 3,-2.1 3,-2.1 -2,-0.4 2,-0.1 -0.712 63.3 -24.0-151.2-159.1 7.6 20.9 6.2 50 50 A I T 3 S+ 0 0 33 1,-0.3 101,-1.7 -2,-0.2 102,-0.7 -0.420 132.3 20.2 -60.6 130.2 9.2 17.7 5.0 51 51 A G T 3 S- 0 0 33 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.298 123.5 -75.9 94.3 -12.6 7.6 14.9 7.1 52 52 A G E < -I 49 0B 28 -3,-2.1 -3,-2.1 100,-0.1 99,-0.3 -0.792 66.0 -36.3 124.0-165.7 4.5 16.8 8.2 53 53 A F E -I 48 0B 138 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.667 37.7-166.9-104.0 156.1 3.4 19.4 10.7 54 54 A I E -I 47 0B 22 -7,-2.0 -7,-2.2 -2,-0.2 2,-0.4 -0.955 25.0-117.4-134.7 153.2 4.4 20.4 14.2 55 55 A K E +I 46 0B 140 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.791 38.1 172.4 -95.0 134.9 2.7 22.6 16.7 56 56 A V E -I 45 0B 3 -11,-2.9 -11,-1.9 -2,-0.4 2,-0.5 -0.873 33.8-112.5-135.4 167.5 4.6 25.7 17.9 57 57 A R E -IJ 44 77B 51 20,-2.8 20,-2.3 -2,-0.3 2,-0.7 -0.897 28.5-142.0-103.6 129.9 4.0 28.9 20.0 58 58 A Q E -IJ 43 76B 28 -15,-3.0 -15,-1.2 -2,-0.5 2,-0.5 -0.839 18.0-175.6 -98.1 115.7 4.0 32.1 18.0 59 59 A Y E - J 0 75B 10 16,-2.5 16,-2.9 -2,-0.7 3,-0.3 -0.938 12.1-154.3-109.2 126.6 5.6 35.1 19.8 60 60 A D E + 0 0 37 -2,-0.5 14,-0.2 -19,-0.5 -19,-0.1 -0.631 65.5 20.9-101.3 160.0 5.4 38.4 18.0 61 61 A Q E S+ 0 0 141 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.897 76.1 165.7 53.7 49.8 7.7 41.5 18.2 62 62 A I E - J 0 73B 8 11,-2.7 11,-1.6 -3,-0.3 -1,-0.2 -0.848 35.6-127.6 -99.7 124.1 10.7 39.7 19.6 63 63 A P E + J 0 72B 87 0, 0.0 -47,-0.5 0, 0.0 2,-0.3 -0.456 36.7 173.2 -67.7 138.4 14.1 41.5 19.5 64 64 A I E -EJ 15 71B 10 7,-3.0 7,-2.5 -2,-0.1 2,-0.4 -0.988 23.2-152.1-147.7 151.7 16.8 39.4 17.9 65 65 A E E -EJ 14 70B 64 -51,-1.7 -51,-2.3 -2,-0.3 2,-0.5 -0.997 10.8-175.9-129.7 128.8 20.4 40.0 16.8 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-2.4 -2,-0.4 -53,-0.2 -0.971 74.6 -22.3-128.2 115.8 22.1 38.0 14.0 67 67 A C T 3 S- 0 0 57 -55,-1.4 -1,-0.1 -2,-0.5 3,-0.1 0.913 129.1 -48.9 51.5 46.4 25.7 38.5 13.2 68 68 A G T 3 S+ 0 0 47 1,-0.2 2,-0.7 -3,-0.0 -1,-0.3 0.302 114.4 122.8 79.4 -11.4 25.6 41.9 15.0 69 69 A H E < - 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