==== 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 4DQG . COMPND 2 MOLECULE: ASPARTYL PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.A.SCHIFFER,S.MITTAL . 198 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9440.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 68.2 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 . 75 37.9 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 . 27 13.6 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 . 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 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 . 2 0 5 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 92 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 179.3 -12.2 15.3 -29.0 2 2 A Q E -A 198 0A 127 196,-0.2 2,-0.5 2,-0.0 196,-0.2 -0.932 360.0-159.5-119.6 103.1 -8.5 15.0 -28.0 3 3 A I E -A 197 0A 32 194,-2.3 194,-2.1 -2,-0.5 2,-0.2 -0.729 10.0-152.8 -81.2 128.4 -8.1 13.9 -24.4 4 4 A T E -A 196 0A 63 -2,-0.5 3,-0.4 192,-0.2 192,-0.1 -0.531 15.2-125.3 -95.4 165.6 -4.7 14.9 -23.1 5 5 A L S S+ 0 0 1 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.154 81.2 98.6-111.7 25.2 -3.0 12.8 -20.3 6 6 A W S S+ 0 0 200 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.787 94.5 29.5 -74.0 -31.9 -2.2 15.3 -17.6 7 7 A K S S- 0 0 67 -3,-0.4 -1,-0.1 3,-0.0 0, 0.0 -0.906 110.6 -76.1-126.9 155.5 -5.3 14.3 -15.7 8 8 A R - 0 0 125 -2,-0.3 2,-2.6 1,-0.2 119,-0.1 -0.276 49.9-116.1 -52.9 130.4 -7.2 11.0 -15.6 9 9 A P + 0 0 3 0, 0.0 15,-2.3 0, 0.0 2,-0.2 -0.403 51.0 172.8 -73.0 71.7 -9.1 10.7 -18.9 10 10 A L E +D 23 0B 75 -2,-2.6 2,-0.3 13,-0.2 13,-0.2 -0.583 5.0 176.1 -87.3 144.6 -12.5 10.7 -17.2 11 11 A V E -D 22 0B 16 11,-2.4 11,-2.6 -2,-0.2 2,-0.3 -0.975 32.8-105.4-148.6 147.3 -15.6 10.8 -19.3 12 12 A T E -D 21 0B 73 -2,-0.3 55,-2.7 9,-0.2 2,-0.4 -0.657 37.3-175.5 -78.1 135.7 -19.4 10.7 -18.8 13 13 A I E -DE 20 66B 0 7,-3.3 7,-2.5 -2,-0.3 2,-0.7 -0.998 19.5-146.5-131.7 136.3 -21.1 7.4 -19.7 14 14 A R E +DE 19 65B 127 51,-1.1 51,-1.6 -2,-0.4 2,-0.5 -0.913 27.0 169.2 -99.1 112.5 -24.8 6.6 -19.7 15 15 A I E > -DE 18 64B 7 3,-2.5 3,-1.3 -2,-0.7 49,-0.1 -0.993 66.0 -10.0-122.9 129.6 -25.3 2.9 -18.9 16 16 A a T 3 S- 0 0 65 47,-0.6 -1,-0.2 -2,-0.5 21,-0.1 0.938 128.1 -52.8 54.8 51.5 -28.7 1.5 -18.1 17 17 A G T 3 S+ 0 0 73 1,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.551 118.2 107.8 69.6 10.1 -30.5 4.8 -18.0 18 18 A Q E < -D 15 0B 94 -3,-1.3 -3,-2.5 2,-0.0 2,-0.3 -0.972 65.0-134.1-127.5 131.0 -28.0 6.1 -15.5 19 19 A L E +D 14 0B 125 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.679 35.3 163.6 -82.1 136.4 -25.3 8.7 -15.9 20 20 A K E -D 13 0B 60 -7,-2.5 -7,-3.3 -2,-0.3 2,-0.4 -0.943 37.0-113.5-146.3 166.8 -21.8 7.8 -14.5 21 21 A E E +D 12 0B 108 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.886 38.4 174.7-104.8 133.8 -18.2 8.8 -14.7 22 22 A A E -D 11 0B 0 -11,-2.6 -11,-2.4 -2,-0.4 2,-0.4 -0.911 28.3-114.2-138.5 165.6 -15.7 6.3 -16.2 23 23 A L E -Df 10 84B 5 60,-3.2 62,-3.3 -2,-0.3 2,-1.0 -0.839 20.7-129.8-104.6 131.6 -12.0 6.1 -17.1 24 24 A L E - f 0 85B 0 -15,-2.3 2,-0.7 -2,-0.4 62,-0.1 -0.717 36.9-175.8 -77.4 104.0 -10.8 5.7 -20.7 25 25 A D > + 0 0 17 60,-2.4 3,-2.8 -2,-1.0 62,-0.3 -0.704 27.3 176.3-119.4 85.5 -8.4 2.7 -20.1 26 26 A T T 3 S+ 0 0 0 -2,-0.7 -1,-0.2 1,-0.3 61,-0.1 0.714 84.7 66.4 -53.6 -22.3 -6.3 1.5 -23.0 27 27 A G T 3 S+ 0 0 17 -3,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.562 86.7 83.1 -76.1 -10.6 -4.7 -0.9 -20.4 28 28 A A < - 0 0 18 -3,-2.8 59,-3.3 57,-0.2 60,-0.2 -0.837 56.5-165.7 -99.9 128.0 -8.0 -2.8 -20.0 29 29 A D S S+ 0 0 50 -2,-0.5 59,-1.3 57,-0.2 2,-0.2 0.827 81.8 35.1 -70.8 -31.5 -9.1 -5.6 -22.4 30 30 A D S S- 0 0 58 57,-0.2 2,-0.4 58,-0.1 57,-0.2 -0.682 84.6-110.4-122.0 170.0 -12.6 -5.4 -20.9 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.3 -2,-0.2 2,-0.4 -0.870 29.9-172.5-106.6 136.1 -15.0 -2.8 -19.5 32 32 A V E -gH 76 84B 4 52,-2.5 52,-3.4 -2,-0.4 2,-0.3 -0.994 2.7-176.5-136.5 129.7 -15.8 -2.7 -15.8 33 33 A I E -g 77 0B 0 43,-2.5 45,-1.6 -2,-0.4 3,-0.3 -0.957 35.5 -92.1-130.7 145.5 -18.4 -0.6 -14.0 34 34 A E S S- 0 0 37 -2,-0.3 -1,-0.0 1,-0.2 49,-0.0 -0.120 71.5 -59.2 -58.2 153.6 -19.4 -0.2 -10.3 35 35 A E + 0 0 76 43,-0.2 -1,-0.2 45,-0.1 2,-0.1 -0.029 68.0 174.6 -47.6 106.5 -22.1 -2.5 -8.9 36 36 A M - 0 0 13 -3,-0.3 -1,-0.1 2,-0.1 -20,-0.0 -0.199 32.6-139.1 -94.1-171.5 -25.3 -1.9 -10.9 37 37 A N + 0 0 148 -21,-0.1 -2,-0.1 -2,-0.1 -1,-0.0 0.218 48.9 139.4-131.9 13.1 -28.7 -3.6 -10.7 38 38 A a - 0 0 32 1,-0.1 -2,-0.1 -22,-0.0 -22,-0.0 -0.444 49.7-133.4 -70.9 112.6 -29.5 -3.8 -14.4 39 39 A P + 0 0 122 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.020 47.3 114.2 -64.8 172.6 -31.0 -7.2 -14.8 40 40 A G S S- 0 0 46 2,-0.1 2,-0.3 19,-0.0 19,-0.0 -0.753 70.9 -59.8 148.9 163.1 -30.2 -9.6 -17.6 41 41 A K + 0 0 100 -2,-0.2 19,-0.5 19,-0.1 2,-0.3 -0.597 62.0 174.3 -65.3 134.8 -28.6 -12.9 -18.3 42 42 A W E -I 59 0B 117 -2,-0.3 17,-0.2 17,-0.1 -2,-0.1 -0.993 25.9-142.0-144.9 146.5 -24.9 -12.8 -17.0 43 43 A K E -I 58 0B 44 15,-2.0 15,-2.8 -2,-0.3 2,-0.1 -0.857 31.2-110.3-102.6 141.4 -22.1 -15.3 -16.6 44 44 A P E +I 57 0B 92 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.409 44.1 174.1 -64.7 149.2 -19.7 -15.2 -13.6 45 45 A K E -I 56 0B 72 11,-2.3 11,-4.0 -2,-0.1 2,-0.5 -0.987 27.6-145.3-156.0 151.9 -16.2 -14.0 -14.3 46 46 A M E -I 55 0B 111 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.993 18.5-167.1-120.9 124.5 -12.9 -13.2 -12.5 47 47 A I E -I 54 0B 19 7,-2.0 7,-2.2 -2,-0.5 2,-0.3 -0.915 10.2-141.2-116.1 143.1 -10.7 -10.4 -13.9 48 48 A G E +I 53 0B 47 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.712 28.8 147.9-105.9 152.8 -7.1 -9.7 -12.9 49 49 A G - 0 0 24 3,-2.6 3,-0.3 -2,-0.3 102,-0.1 -0.524 61.4 -47.0-150.8-143.6 -5.2 -6.5 -12.4 50 50 A I S S+ 0 0 26 100,-0.3 101,-0.2 1,-0.2 103,-0.1 0.981 129.6 33.5 -72.0 -58.3 -2.3 -5.2 -10.2 51 51 A G S S- 0 0 25 99,-1.4 2,-0.3 101,-0.6 102,-0.3 0.331 123.9 -83.1 -84.9 8.4 -3.3 -6.4 -6.7 52 52 A G - 0 0 27 98,-0.5 -3,-2.6 -3,-0.3 2,-0.3 -0.968 65.5 -35.9 130.7-147.9 -4.9 -9.6 -7.7 53 53 A F E -I 48 0B 135 -2,-0.3 2,-0.3 98,-0.3 -5,-0.2 -0.888 37.9-161.2-120.8 148.5 -8.4 -10.6 -9.0 54 54 A I E -I 47 0B 23 -7,-2.2 -7,-2.0 -2,-0.3 2,-0.4 -0.915 25.7-113.3-123.3 155.9 -12.0 -9.6 -8.4 55 55 A K E +I 46 0B 114 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.693 40.0 176.6 -81.3 135.7 -15.3 -11.4 -9.1 56 56 A V E -I 45 0B 2 -11,-4.0 -11,-2.3 -2,-0.4 2,-0.5 -0.921 31.8-124.3-134.7 163.7 -17.6 -9.8 -11.7 57 57 A R E -IJ 44 77B 63 20,-2.8 20,-2.9 -2,-0.3 2,-0.7 -0.952 28.1-145.3-103.0 124.9 -20.8 -10.4 -13.5 58 58 A Q E -IJ 43 76B 48 -15,-2.8 -15,-2.0 -2,-0.5 2,-0.3 -0.862 16.4-174.4 -95.9 114.8 -20.5 -10.4 -17.3 59 59 A Y E -IJ 42 75B 17 16,-2.5 16,-1.3 -2,-0.7 3,-0.3 -0.846 13.4-144.3-102.7 145.3 -23.4 -9.0 -19.3 60 60 A D E + 0 0 93 -19,-0.5 14,-0.2 -2,-0.3 -19,-0.1 -0.733 69.8 13.4-109.3 157.8 -23.3 -9.2 -23.1 61 61 A Q E S+ 0 0 146 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.853 79.2 168.5 48.5 45.0 -24.6 -6.8 -25.8 62 62 A I E - J 0 73B 45 11,-2.6 11,-3.0 -3,-0.3 2,-0.3 -0.720 30.7-129.7 -87.7 139.9 -25.1 -4.0 -23.3 63 63 A I E + J 0 72B 121 -2,-0.3 -47,-0.6 9,-0.2 2,-0.3 -0.705 33.1 168.7 -87.0 138.2 -25.7 -0.5 -24.7 64 64 A I E -EJ 15 71B 2 7,-2.1 7,-3.0 -2,-0.3 2,-0.4 -0.987 29.6-142.1-143.7 150.2 -23.6 2.5 -23.5 65 65 A E E -EJ 14 70B 69 -51,-1.6 -51,-1.1 -2,-0.3 2,-0.5 -0.959 16.9-165.3-105.9 136.8 -23.0 6.1 -24.4 66 66 A I E > S-EJ 13 69B 0 3,-3.0 3,-0.8 -2,-0.4 -53,-0.2 -0.875 74.4 -33.5-126.7 99.6 -19.3 7.2 -24.0 67 67 A A T 3 S- 0 0 40 -55,-2.7 -54,-0.1 -2,-0.5 -1,-0.1 0.941 130.2 -40.7 52.2 48.4 -18.9 11.0 -24.1 68 68 A G T 3 S+ 0 0 55 -56,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.432 114.6 118.9 85.6 0.0 -21.8 11.1 -26.6 69 69 A H E < - J 0 66B 69 -3,-0.8 -3,-3.0 24,-0.0 2,-0.3 -0.885 59.9-135.2-103.5 124.6 -20.8 8.0 -28.6 70 70 A K E + J 0 65B 79 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.563 32.3 170.5 -76.8 135.9 -23.2 5.1 -28.7 71 71 A A E - J 0 64B 9 -7,-3.0 -7,-2.1 -2,-0.3 2,-0.3 -0.903 22.1-155.9-139.8 167.9 -21.6 1.7 -28.2 72 72 A I E + J 0 63B 67 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.907 40.0 100.9-152.0 116.1 -22.8 -1.9 -27.7 73 73 A G E - 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