==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-APR-07 2UXZ . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR N.GINMAN,B.SAMUELSSON,A.HALLBERG,J.T.UNGE,T.K.UNGE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9853.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 64.6 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 . 24 12.1 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 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 86 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 175.1 29.6 39.6 4.9 2 2 A Q E -A 198 0A 134 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.968 360.0-162.9-115.7 122.9 29.4 36.9 2.2 3 3 A I E -A 197 0A 37 194,-2.9 194,-2.6 -2,-0.5 2,-0.1 -0.916 7.9-146.5-110.3 124.2 28.5 33.4 3.3 4 4 A T E -A 196 0A 59 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.398 10.7-136.8 -82.5 165.2 29.2 30.4 1.0 5 5 A L S S+ 0 0 3 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.124 74.3 107.8-108.9 19.1 27.0 27.4 0.9 6 6 A W S S+ 0 0 171 184,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.837 95.2 21.5 -62.3 -31.8 29.7 24.7 0.8 7 7 A Q S S- 0 0 129 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.844 113.4 -70.5-128.4 165.2 28.6 24.0 4.4 8 8 A R - 0 0 102 -2,-0.3 2,-1.9 1,-0.1 119,-0.1 -0.335 52.4-116.9 -57.0 136.6 25.3 24.8 6.2 9 9 A P + 0 0 3 0, 0.0 15,-2.5 0, 0.0 2,-0.4 -0.524 48.5 171.4 -79.6 77.9 25.1 28.5 6.7 10 10 A L E +D 23 0B 75 -2,-1.9 2,-0.3 13,-0.2 13,-0.2 -0.717 4.3 174.6 -92.0 137.8 25.1 28.5 10.5 11 11 A V E -D 22 0B 16 11,-3.1 11,-3.2 -2,-0.4 2,-0.4 -0.912 32.6-106.2-137.0 164.9 25.4 31.8 12.5 12 12 A T E -D 21 0B 87 -2,-0.3 55,-1.5 9,-0.2 2,-0.3 -0.773 35.3-171.6 -94.4 134.7 25.2 33.0 16.1 13 13 A I E -DE 20 66B 0 7,-3.1 7,-2.5 -2,-0.4 2,-0.5 -0.915 16.6-143.5-124.6 152.8 22.1 34.8 17.2 14 14 A K E +DE 19 65B 86 51,-2.3 51,-1.9 -2,-0.3 2,-0.3 -0.977 33.4 154.7-117.6 120.3 21.4 36.7 20.4 15 15 A I E > -DE 18 64B 0 3,-2.5 3,-2.3 -2,-0.5 49,-0.1 -0.980 64.1 -1.9-150.3 134.1 17.8 36.4 21.7 16 16 A G T 3 S- 0 0 52 47,-0.5 3,-0.1 -2,-0.3 21,-0.1 0.765 127.7 -60.4 59.0 24.6 16.2 36.7 25.1 17 17 A G T 3 S+ 0 0 73 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.434 115.5 113.4 83.7 -1.2 19.7 37.2 26.5 18 18 A Q E < -D 15 0B 83 -3,-2.3 -3,-2.5 2,-0.0 2,-0.5 -0.776 61.7-136.0-106.3 149.3 20.9 33.8 25.2 19 19 A L E +D 14 0B 134 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.886 34.1 167.6-102.6 132.8 23.4 33.0 22.5 20 20 A K E -D 13 0B 43 -7,-2.5 -7,-3.1 -2,-0.5 2,-0.4 -0.955 35.6-117.6-143.8 160.5 22.4 30.3 20.0 21 21 A E E +D 12 0B 123 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.851 38.7 176.0-100.3 132.8 23.5 28.8 16.7 22 22 A A E -D 11 0B 0 -11,-3.2 -11,-3.1 -2,-0.4 2,-0.5 -0.943 28.7-118.9-138.1 160.9 20.9 29.1 13.9 23 23 A L E -Df 10 84B 3 60,-2.6 62,-3.1 -2,-0.3 2,-0.8 -0.846 21.1-132.2-102.8 127.7 20.6 28.3 10.2 24 24 A L E - f 0 85B 0 -15,-2.5 2,-0.6 -2,-0.5 62,-0.1 -0.706 33.5-172.9 -78.1 111.3 20.0 31.1 7.6 25 25 A D > - 0 0 20 60,-2.6 3,-1.7 -2,-0.8 62,-0.3 -0.862 24.6-179.2-118.0 100.2 17.1 29.5 5.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.664 88.0 58.9 -67.9 -16.1 15.9 31.2 2.5 27 27 A G T 3 S+ 0 0 18 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.385 88.2 92.8 -93.4 3.7 13.3 28.4 2.1 28 28 A A < - 0 0 17 -3,-1.7 59,-3.0 57,-0.2 60,-0.2 -0.875 55.6-165.4-103.3 123.7 11.7 29.2 5.5 29 29 A D S S+ 0 0 56 -2,-0.5 59,-0.9 57,-0.2 2,-0.2 0.895 77.6 27.6 -68.9 -42.2 8.8 31.6 5.7 30 30 A D S S- 0 0 53 57,-0.1 2,-0.5 56,-0.1 57,-0.2 -0.622 80.7-112.1-116.6 175.0 9.2 32.0 9.5 31 31 A T + 0 0 0 43,-0.5 45,-2.9 -2,-0.2 2,-0.4 -0.939 35.6 179.3-110.3 126.9 11.8 31.8 12.2 32 32 A V E -gH 76 84B 7 52,-1.4 52,-3.0 -2,-0.5 2,-0.3 -0.998 5.1-171.2-135.0 133.2 11.5 28.9 14.6 33 33 A L E -g 77 0B 0 43,-2.9 45,-2.3 -2,-0.4 47,-0.2 -0.841 32.0 -94.8-120.5 157.5 13.7 27.9 17.5 34 34 A E S S- 0 0 84 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.156 74.0 -51.6 -62.7 163.6 14.0 24.9 19.8 35 35 A E S S+ 0 0 119 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.056 80.8 136.6 -43.5 128.2 12.1 25.1 23.2 36 36 A M - 0 0 17 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.967 52.8 -95.1-165.8 164.4 13.0 28.3 25.1 37 37 A S + 0 0 96 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.722 37.3 179.5 -93.9 140.3 11.4 31.0 27.1 38 38 A L - 0 0 10 -2,-0.3 2,-0.1 2,-0.1 -2,-0.0 -0.988 26.1-112.6-137.7 147.1 10.3 34.3 25.6 39 39 A P S S+ 0 0 91 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.383 70.7 22.2 -78.3 155.6 8.6 37.4 27.1 40 40 A G S S- 0 0 57 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.315 97.1 -29.2 90.4-172.9 5.1 38.7 26.3 41 41 A R - 0 0 124 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.366 55.0-175.4 -79.8 160.4 2.0 37.1 24.9 42 42 A W - 0 0 133 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.973 11.5-156.7-151.7 160.4 1.9 34.2 22.5 43 43 A K E -I 58 0B 111 15,-1.4 15,-2.9 -2,-0.3 2,-0.1 -0.976 31.0 -99.1-139.7 151.0 -0.6 32.1 20.4 44 44 A P E +I 57 0B 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.365 40.7 175.9 -71.8 152.5 -0.4 28.6 19.0 45 45 A K E -I 56 0B 64 11,-1.9 11,-3.0 -2,-0.1 2,-0.5 -0.988 24.4-138.0-153.8 149.0 0.4 27.9 15.4 46 46 A M E -I 55 0B 117 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.956 22.2-172.4-112.2 128.7 1.0 24.9 13.2 47 47 A I E -I 54 0B 19 7,-2.3 7,-2.1 -2,-0.5 2,-0.3 -0.953 10.0-143.9-122.7 143.0 3.9 25.0 10.7 48 48 A G E +I 53 0B 47 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.798 24.9 154.6-109.7 149.7 4.7 22.5 8.0 49 49 A G E > -I 52 0B 18 3,-2.2 3,-1.8 -2,-0.3 2,-0.6 -0.753 60.9 -50.2-147.4-168.7 7.9 21.2 6.6 50 50 A I T 3 S+ 0 0 34 1,-0.2 101,-0.8 -2,-0.2 102,-0.6 -0.662 131.4 33.3 -74.8 119.7 9.2 18.1 4.8 51 51 A G T 3 S- 0 0 32 -2,-0.6 2,-0.3 128,-0.3 -1,-0.2 0.129 123.3 -80.8 121.7 -20.2 7.9 15.4 7.1 52 52 A G E < -I 49 0B 29 -3,-1.8 -3,-2.2 100,-0.1 2,-0.3 -0.835 63.9 -36.4 126.4-163.9 4.7 17.1 8.2 53 53 A F E -I 48 0B 143 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.685 39.6-168.4-104.8 155.5 3.5 19.7 10.6 54 54 A I E -I 47 0B 23 -7,-2.1 -7,-2.3 -2,-0.3 2,-0.4 -0.957 25.1-116.9-135.7 153.6 4.5 20.6 14.2 55 55 A K E +I 46 0B 139 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.784 38.6 172.7 -94.9 133.5 2.8 22.8 16.8 56 56 A V E -I 45 0B 4 -11,-3.0 -11,-1.9 -2,-0.4 2,-0.5 -0.834 33.4-111.4-133.0 169.8 4.8 25.9 17.9 57 57 A R E -IJ 44 77B 51 20,-3.0 20,-2.4 -2,-0.3 2,-0.6 -0.916 29.3-143.7-105.2 129.6 4.3 29.0 20.1 58 58 A Q E -IJ 43 76B 25 -15,-2.9 -15,-1.4 -2,-0.5 2,-0.5 -0.839 17.6-178.0-100.6 119.1 4.2 32.3 18.2 59 59 A Y E - J 0 75B 10 16,-2.4 16,-2.8 -2,-0.6 3,-0.3 -0.956 13.2-153.2-113.4 128.1 5.7 35.4 19.9 60 60 A D E + 0 0 36 -19,-0.5 14,-0.2 -2,-0.5 -19,-0.1 -0.607 66.4 21.5-101.0 162.3 5.5 38.7 18.1 61 61 A Q E S+ 0 0 134 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.900 78.1 165.6 51.4 51.5 7.8 41.8 18.2 62 62 A I E - J 0 73B 11 11,-2.6 11,-1.8 -3,-0.3 2,-0.3 -0.843 34.5-128.9-101.0 130.5 10.8 40.0 19.6 63 63 A L E + J 0 72B 125 -2,-0.5 -47,-0.5 9,-0.2 2,-0.3 -0.582 35.0 169.9 -78.5 136.3 14.2 41.6 19.5 64 64 A I E -EJ 15 71B 4 7,-2.5 7,-2.2 -2,-0.3 2,-0.5 -0.985 24.7-148.7-146.1 152.4 17.0 39.5 17.9 65 65 A E E -EJ 14 70B 45 -51,-1.9 -51,-2.3 -2,-0.3 2,-0.5 -0.985 11.6-173.2-127.9 121.9 20.6 40.1 16.8 66 66 A I E > S-EJ 13 69B 0 3,-2.8 3,-2.3 -2,-0.5 -53,-0.2 -0.953 75.1 -25.3-118.6 113.5 22.1 38.1 13.9 67 67 A C T 3 S- 0 0 58 -55,-1.5 -1,-0.2 -2,-0.5 3,-0.1 0.867 127.3 -49.6 53.5 39.4 25.8 38.6 13.2 68 68 A G T 3 S+ 0 0 48 1,-0.2 2,-0.6 -54,-0.0 -1,-0.3 0.256 113.8 121.1 86.5 -14.2 25.7 42.0 14.9 69 69 A H E < - 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