==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-FEB-12 4DQC . COMPND 2 MOLECULE: ASPARTYL PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.A.SCHIFFER,S.MITTAL . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9529.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 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 . 29 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 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 3 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 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 91 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.6 13.7 13.7 29.7 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 194,-0.0 196,-0.2 -0.977 360.0-160.2-113.3 127.0 17.3 13.9 28.6 3 3 A I E -A 197 0A 37 194,-3.8 194,-2.6 -2,-0.5 2,-0.1 -0.934 4.2-152.4-113.8 113.6 18.0 14.8 25.0 4 4 A T - 0 0 70 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.378 15.9-131.3 -77.1 164.2 21.4 14.0 23.5 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.117 75.4 106.7-115.8 23.0 22.6 16.2 20.6 6 6 A W S S+ 0 0 201 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.837 93.3 27.9 -65.1 -35.8 23.6 13.7 17.9 7 7 A K S S- 0 0 66 -3,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.778 111.3 -72.2-116.8 168.9 20.5 14.7 16.1 8 8 A R - 0 0 110 -2,-0.3 2,-2.3 1,-0.1 119,-0.1 -0.357 49.3-118.5 -56.5 134.2 18.5 17.9 16.0 9 9 A P + 0 0 3 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.443 50.9 167.4 -82.5 73.9 16.6 18.3 19.3 10 10 A L E +D 23 0B 101 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.690 8.3 174.3 -91.5 136.4 13.1 18.3 17.8 11 11 A V E -D 22 0B 20 11,-3.0 11,-2.9 -2,-0.3 2,-0.3 -0.917 35.4-100.9-133.7 161.1 10.0 17.9 19.9 12 12 A T E -D 21 0B 86 -2,-0.3 55,-2.5 9,-0.2 2,-0.3 -0.670 40.9-174.8 -80.6 135.1 6.3 18.0 19.2 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.3 -2,-0.3 2,-0.4 -0.874 19.0-143.9-123.5 158.3 4.5 21.2 20.2 14 14 A R E +DE 19 65B 133 51,-2.2 51,-2.2 -2,-0.3 2,-0.4 -0.993 29.3 161.1-121.9 122.1 0.9 22.3 20.2 15 15 A I E > -DE 18 64B 2 3,-2.7 3,-2.2 -2,-0.4 49,-0.1 -0.993 66.3 -4.7-142.7 134.7 0.2 25.9 19.3 16 16 A C T 3 S- 0 0 69 47,-0.6 3,-0.1 -2,-0.4 -1,-0.1 0.867 130.4 -56.5 52.9 36.4 -3.0 27.6 18.2 17 17 A G T 3 S+ 0 0 64 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.532 116.3 112.9 75.0 10.1 -4.6 24.2 18.2 18 18 A Q E < -D 15 0B 93 -3,-2.2 -3,-2.7 2,-0.0 2,-0.4 -0.902 62.2-134.1-118.7 140.8 -2.0 22.7 15.8 19 19 A L E +D 14 0B 126 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.804 34.6 165.5 -90.2 133.1 0.6 20.1 16.3 20 20 A K E -D 13 0B 45 -7,-2.3 -7,-3.2 -2,-0.4 2,-0.4 -0.912 37.3-117.2-139.0 161.0 4.1 21.0 14.9 21 21 A E E -D 12 0B 59 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.884 39.4-177.5 -96.9 137.8 7.7 19.7 15.3 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-3.0 -2,-0.4 2,-0.4 -0.993 26.9-117.1-141.9 153.1 10.0 22.3 16.8 23 23 A L E -Df 10 84B 4 60,-3.2 62,-3.3 -2,-0.3 2,-0.9 -0.687 21.7-133.3 -88.6 122.5 13.7 22.7 17.6 24 24 A L E - f 0 85B 2 -15,-2.8 2,-0.6 -2,-0.4 62,-0.1 -0.734 36.4-171.0 -72.5 110.3 14.7 23.2 21.3 25 25 A D > + 0 0 14 60,-2.8 3,-1.7 -2,-0.9 62,-0.3 -0.814 30.9 178.0-125.6 96.7 17.1 26.0 20.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.702 86.7 61.7 -63.9 -20.4 19.4 27.4 23.5 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.427 88.2 83.9 -88.1 0.7 20.8 29.9 20.9 28 28 A A < - 0 0 16 -3,-1.7 59,-2.9 57,-0.2 60,-0.2 -0.927 57.4-164.7-108.1 123.8 17.5 31.6 20.3 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.5 57,-0.2 2,-0.3 0.886 79.7 34.3 -63.0 -43.6 16.3 34.4 22.7 30 30 A D S S- 0 0 46 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.731 86.9-108.1-117.3 160.5 12.8 34.2 21.3 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.5 -2,-0.3 2,-0.4 -0.766 32.6-167.5 -90.0 128.8 10.5 31.5 20.0 32 32 A V E -gH 76 84B 5 52,-1.9 52,-3.3 -2,-0.4 2,-0.4 -0.987 1.7-168.7-124.9 123.1 9.9 31.7 16.2 33 33 A I E -g 77 0B 0 43,-3.2 45,-1.9 -2,-0.4 47,-0.2 -0.904 29.5-101.0-116.7 140.1 7.1 29.6 14.6 34 34 A E E -g 78 0B 29 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.119 60.6 -67.3 -57.4 155.5 6.6 29.1 10.8 35 35 A E + 0 0 101 43,-0.6 2,-0.3 45,-0.2 -1,-0.2 -0.095 64.9 160.1 -52.0 127.9 4.0 31.1 9.0 36 36 A M - 0 0 18 -3,-0.2 2,-1.8 2,-0.1 -3,-0.0 -0.978 47.9-115.0-147.6 149.2 0.4 30.4 10.0 37 37 A N + 0 0 174 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.545 55.3 164.6 -83.6 74.7 -2.9 32.3 9.6 38 38 A C - 0 0 20 -2,-1.8 2,-0.1 1,-0.1 -2,-0.1 -0.587 32.8-123.1 -97.6 154.1 -3.5 32.8 13.4 39 39 A P + 0 0 107 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.355 59.0 76.4 -85.2 171.9 -5.8 35.3 15.1 40 40 A G S S- 0 0 57 -2,-0.1 2,-0.2 2,-0.0 -2,-0.0 -0.201 79.0 -67.1 112.3 159.3 -4.9 37.9 17.7 41 41 A K + 0 0 94 -2,-0.1 19,-0.4 19,-0.1 2,-0.3 -0.540 54.9 178.5 -79.7 149.5 -3.2 41.3 17.9 42 42 A W - 0 0 130 -2,-0.2 17,-0.2 17,-0.1 -2,-0.0 -0.952 25.7-135.6-149.4 164.1 0.4 41.6 17.1 43 43 A K E -I 58 0B 44 15,-1.9 15,-3.0 -2,-0.3 13,-0.0 -0.982 33.1-110.6-120.7 136.1 3.4 44.0 16.7 44 44 A P E +I 57 0B 100 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.374 42.3 173.6 -61.3 139.3 5.8 44.0 13.8 45 45 A K E -I 56 0B 68 11,-2.2 11,-2.9 2,-0.0 2,-0.4 -0.968 25.1-145.1-139.4 157.3 9.4 42.8 14.6 46 46 A M E -I 55 0B 108 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.998 17.4-165.9-120.4 130.1 12.6 42.1 12.7 47 47 A I E -I 54 0B 19 7,-2.3 7,-2.3 -2,-0.4 2,-0.4 -0.944 6.9-147.4-120.7 140.3 14.8 39.3 14.0 48 48 A G E +I 53 0B 45 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.848 28.9 138.6-112.0 139.2 18.4 38.7 12.9 49 49 A G E > -I 52 0B 20 3,-2.7 3,-1.5 -2,-0.4 2,-0.3 -0.687 62.7 -28.3-145.6-156.2 20.4 35.5 12.5 50 50 A I T 3 S+ 0 0 22 1,-0.2 101,-1.9 -2,-0.2 102,-0.8 -0.533 132.2 22.0 -65.1 126.4 22.9 33.9 10.2 51 51 A G T 3 S- 0 0 34 128,-0.4 2,-0.3 -2,-0.3 -1,-0.2 0.101 124.0 -82.5 101.2 -19.9 22.2 35.4 6.7 52 52 A G E < -I 49 0B 25 -3,-1.5 -3,-2.7 100,-0.2 2,-0.3 -0.923 68.5 -25.0 126.1-148.6 20.4 38.5 8.0 53 53 A F E -I 48 0B 132 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.669 36.3-160.5-112.1 149.5 16.9 39.4 9.2 54 54 A I E -I 47 0B 20 -7,-2.3 -7,-2.3 -2,-0.3 2,-0.4 -0.965 25.7-120.1-122.1 149.5 13.4 38.2 8.7 55 55 A K E +I 46 0B 158 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.751 40.8 174.8 -84.7 129.0 10.2 40.2 9.3 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.2 -2,-0.4 2,-0.5 -0.880 33.0-118.1-131.6 164.4 7.9 38.5 11.9 57 57 A R E -IJ 44 77B 43 20,-3.0 20,-2.7 -2,-0.3 2,-0.7 -0.942 27.0-143.6-104.1 122.6 4.7 39.2 13.8 58 58 A Q E -IJ 43 76B 49 -15,-3.0 -15,-1.9 -2,-0.5 2,-0.4 -0.796 18.5-176.2 -90.3 113.7 5.1 39.3 17.6 59 59 A Y E - J 0 75B 8 16,-2.8 16,-2.8 -2,-0.7 3,-0.3 -0.927 13.0-147.9-105.6 135.3 2.2 37.8 19.5 60 60 A D E S+ 0 0 92 -2,-0.4 14,-0.2 -19,-0.4 -19,-0.1 -0.718 70.2 15.3-104.2 153.7 2.2 38.1 23.3 61 61 A Q E S+ 0 0 134 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.848 77.6 166.6 55.3 40.8 0.9 35.7 25.9 62 62 A I E - J 0 73B 45 11,-2.5 11,-2.4 -3,-0.3 2,-0.4 -0.742 32.1-132.9 -84.7 130.9 0.5 32.8 23.5 63 63 A I E + J 0 72B 122 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.709 31.3 171.9 -84.1 129.6 -0.1 29.4 25.1 64 64 A I E -EJ 15 71B 1 7,-2.4 7,-2.6 -2,-0.4 2,-0.5 -0.996 25.9-146.0-136.7 141.4 2.1 26.5 23.8 65 65 A E E -EJ 14 70B 83 -51,-2.2 -51,-2.2 -2,-0.4 2,-0.6 -0.961 16.9-165.4-106.4 124.6 2.5 23.0 25.0 66 66 A I E > S-EJ 13 69B 0 3,-3.3 3,-2.0 -2,-0.5 -53,-0.2 -0.942 70.8 -29.0-116.8 107.5 6.1 21.7 24.4 67 67 A A T 3 S- 0 0 42 -55,-2.5 -1,-0.2 -2,-0.6 -54,-0.1 0.867 128.8 -44.8 53.1 42.0 6.6 18.0 24.7 68 68 A G T 3 S+ 0 0 56 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.382 116.9 116.7 85.4 -2.3 3.7 17.8 27.2 69 69 A H E < - J 0 66B 69 -3,-2.0 -3,-3.3 0, 0.0 -1,-0.2 -0.888 61.9-132.1-104.3 123.4 4.9 20.9 29.2 70 70 A K E + J 0 65B 78 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.477 31.0 169.9 -74.2 138.3 2.6 23.9 29.3 71 71 A A E - 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