==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-APR-12 4EJD . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR T.TIEFENBRUNN,C.D.STOUT . 203 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9744.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 36.5 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 . 25 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 6.9 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 . 2 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 . 3 3 2 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 1 0 1 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 74 0, 0.0 198,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.9 5.4 -12.7 14.4 2 2 A Q E -A 198 0A 130 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.988 360.0-163.4-110.0 125.4 6.8 -12.5 10.9 3 3 A I E -A 197 0A 31 194,-3.1 194,-2.4 -2,-0.5 2,-0.1 -0.957 4.0-155.6-117.5 113.7 6.0 -9.2 9.1 4 4 A T - 0 0 74 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.385 18.4-129.6 -77.4 170.3 6.3 -8.9 5.4 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.093 71.7 112.7-121.7 24.7 6.9 -5.4 4.0 6 6 A W S S+ 0 0 186 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.705 92.6 21.3 -70.6 -19.2 4.3 -5.0 1.2 7 7 A K S S- 0 0 152 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.846 112.1 -66.9-135.0 171.6 2.7 -2.3 3.5 8 8 A R - 0 0 95 -2,-0.3 2,-2.2 1,-0.1 119,-0.1 -0.425 49.9-118.8 -61.6 137.5 4.1 -0.2 6.3 9 9 A P + 0 0 3 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.428 48.9 165.9 -82.5 71.5 4.9 -2.4 9.4 10 10 A L E +D 23 0B 67 -2,-2.2 2,-0.3 13,-0.2 13,-0.2 -0.716 8.2 175.8 -85.7 134.1 2.5 -0.8 11.8 11 11 A V E -D 22 0B 18 11,-2.6 11,-2.3 -2,-0.4 2,-0.3 -0.912 34.2 -94.5-135.3 162.4 1.8 -2.6 15.0 12 12 A T E -D 21 0B 81 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.624 41.9-178.9 -76.2 135.5 -0.1 -2.2 18.3 13 13 A I E -DE 20 66B 2 7,-2.3 7,-2.6 -2,-0.3 2,-0.4 -0.910 18.8-146.2-126.5 160.3 1.8 -0.8 21.2 14 14 A K E +DE 19 65B 90 51,-2.3 51,-2.3 -2,-0.3 2,-0.3 -0.992 29.0 156.0-128.7 123.0 0.9 -0.0 24.8 15 15 A I E > +DE 18 64B 2 3,-2.3 3,-2.1 -2,-0.4 49,-0.1 -0.995 67.0 6.7-148.9 136.8 2.4 3.0 26.6 16 16 A G T 3 S- 0 0 48 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.804 130.0 -62.7 60.3 27.1 1.2 5.0 29.5 17 17 A G T 3 S+ 0 0 67 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.533 114.9 113.4 77.6 7.4 -1.6 2.5 29.8 18 18 A Q E < -D 15 0B 89 -3,-2.1 -3,-2.3 0, 0.0 2,-0.4 -0.908 65.7-128.2-116.5 138.7 -2.9 3.4 26.3 19 19 A L E +D 14 0B 127 -2,-0.4 2,-0.2 -5,-0.2 -5,-0.2 -0.698 40.9 157.0 -82.3 130.1 -3.1 1.4 23.2 20 20 A K E -D 13 0B 59 -7,-2.6 -7,-2.3 -2,-0.4 2,-0.4 -0.753 35.1-119.0-135.7-178.9 -1.6 3.1 20.2 21 21 A E E +D 12 0B 121 -9,-0.2 2,-0.3 -2,-0.2 62,-0.3 -0.974 29.7 177.6-131.7 148.9 -0.1 2.1 16.9 22 22 A A E -D 11 0B 0 -11,-2.3 -11,-2.6 -2,-0.4 2,-0.5 -0.990 30.1-109.3-150.9 155.1 3.5 2.7 15.7 23 23 A L E -Df 10 84B 3 60,-3.0 62,-2.9 -2,-0.3 2,-0.8 -0.749 25.7-133.5 -91.3 123.7 5.8 1.9 12.7 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.5 62,-0.2 -0.706 32.8-174.3 -77.1 111.4 8.6 -0.5 13.3 25 25 A D > - 0 0 0 60,-2.8 3,-1.7 -2,-0.8 62,-0.3 -0.867 27.4-177.4-122.7 101.7 11.5 1.3 11.7 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.676 89.0 62.6 -68.6 -15.1 14.9 -0.3 11.4 27 27 A G T 3 S+ 0 0 2 81,-0.1 176,-1.3 96,-0.1 2,-0.5 0.172 87.5 88.2 -91.5 15.7 16.1 3.1 10.0 28 28 A A B < -G 202 0B 0 -3,-1.7 59,-3.0 174,-0.3 174,-0.3 -0.961 57.5-165.6-114.9 123.5 15.4 4.8 13.2 29 29 A D S S+ 0 0 26 172,-3.0 59,-1.2 -2,-0.5 2,-0.2 0.893 78.1 26.0 -68.0 -37.2 18.1 4.9 15.9 30 30 A D S S- 0 0 34 171,-0.4 2,-0.5 57,-0.2 57,-0.2 -0.703 84.4-103.8-128.7 165.4 15.5 6.0 18.5 31 31 A T - 0 0 0 43,-0.4 45,-2.5 -2,-0.2 2,-0.4 -0.847 33.5-174.9 -96.4 128.4 11.8 5.8 19.3 32 32 A V E -hI 76 84B 0 52,-1.7 52,-2.9 -2,-0.5 2,-0.3 -0.986 2.4-178.3-132.7 122.9 9.7 8.9 18.7 33 33 A L E -h 77 0B 0 43,-2.9 45,-2.5 -2,-0.4 47,-0.3 -0.795 33.3 -96.4-117.0 153.3 6.0 9.2 19.6 34 34 A E S S- 0 0 97 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.300 70.4 -56.1 -62.3 150.6 3.4 11.9 19.2 35 35 A E S S+ 0 0 82 43,-0.3 2,-0.3 42,-0.1 -1,-0.2 0.018 76.6 135.3 -35.6 124.2 2.8 14.2 22.2 36 36 A M - 0 0 21 -3,-0.1 2,-0.3 2,-0.0 -3,-0.1 -0.942 53.2-101.9-159.9 160.5 1.8 12.5 25.4 37 37 A N - 0 0 135 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.706 38.0-178.7 -86.7 143.8 2.6 12.7 29.1 38 38 A L - 0 0 5 -2,-0.3 2,-0.0 2,-0.2 24,-0.0 -0.941 32.0 -91.9-134.2 157.2 4.9 10.1 30.5 39 39 A P S S+ 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.347 83.1 21.2 -66.9 155.0 6.2 9.6 34.0 40 40 A G S S- 0 0 66 19,-0.1 2,-0.2 -2,-0.0 -2,-0.2 -0.228 97.8 -45.9 92.9-169.4 9.5 11.1 35.3 41 41 A R - 0 0 236 -2,-0.1 19,-0.5 19,-0.0 2,-0.3 -0.576 50.6-149.0-102.1 145.2 11.5 14.0 34.1 42 42 A W E -J 59 0B 130 -2,-0.2 17,-0.2 17,-0.1 34,-0.0 -0.826 1.9-152.2-106.5 163.2 12.4 14.7 30.5 43 43 A K E -J 58 0B 107 15,-1.7 15,-3.1 -2,-0.3 2,-0.2 -0.967 29.8-101.7-129.1 150.0 15.4 16.3 28.9 44 44 A P E +J 57 0B 105 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.472 44.1 172.5 -71.2 141.2 15.5 18.2 25.6 45 45 A K E -J 56 0B 62 11,-2.2 11,-2.9 -2,-0.2 2,-0.4 -0.982 23.9-140.3-143.1 151.3 16.9 16.4 22.5 46 46 A M E -J 55 0B 107 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.900 18.6-173.4-103.8 142.7 17.2 17.0 18.8 47 47 A I E -J 54 0B 6 7,-2.3 7,-2.6 -2,-0.4 2,-0.3 -0.964 7.2-152.1-132.0 153.8 16.7 14.3 16.2 48 48 A G E +J 53 0B 10 -2,-0.3 154,-2.6 5,-0.2 2,-0.3 -0.858 26.7 128.9-116.9 160.9 17.2 14.4 12.5 49 49 A G E > -Jk 52 202B 8 3,-1.9 3,-1.6 -2,-0.3 2,-0.2 -0.881 62.7 -14.8-172.4-147.7 15.9 12.8 9.4 50 50 A I T 3 S+ 0 0 0 152,-0.6 101,-1.9 153,-0.5 102,-0.7 -0.500 128.4 18.0 -69.6 129.9 14.5 13.6 6.0 51 51 A G T 3 S- 0 0 32 128,-0.4 2,-0.3 -2,-0.2 -1,-0.3 0.398 123.9 -74.4 94.0 -7.8 13.5 17.2 5.8 52 52 A G E < -J 49 0B 27 -3,-1.6 -3,-1.9 100,-0.1 99,-0.3 -0.817 68.0 -32.9 125.8-156.2 15.5 18.3 8.8 53 53 A F E -J 48 0B 152 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.702 39.3-159.9-105.6 160.3 15.5 18.2 12.5 54 54 A I E -J 47 0B 18 -7,-2.6 -7,-2.3 -2,-0.3 2,-0.4 -0.969 20.2-121.9-138.1 150.4 12.8 18.2 15.2 55 55 A K E +J 46 0B 164 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.797 38.0 174.0 -86.4 132.3 12.8 19.1 18.9 56 56 A V E -J 45 0B 9 -11,-2.9 -11,-2.2 -2,-0.4 2,-0.5 -0.900 33.1-118.8-133.1 164.7 11.7 16.3 21.2 57 57 A R E -JL 44 77B 66 20,-2.7 20,-2.2 -2,-0.3 2,-0.6 -0.917 29.1-144.3-101.9 128.2 11.4 15.5 24.9 58 58 A Q E -JL 43 76B 28 -15,-3.1 -15,-1.7 -2,-0.5 2,-0.5 -0.821 16.4-175.2 -98.2 121.1 13.5 12.5 26.0 59 59 A Y E -JL 42 75B 7 16,-2.6 16,-2.6 -2,-0.6 3,-0.3 -0.963 13.8-150.7-111.6 127.7 12.1 10.2 28.7 60 60 A D E + 0 0 68 -19,-0.5 14,-0.2 -2,-0.5 13,-0.0 -0.630 66.8 16.3 -99.1 153.6 14.3 7.4 30.0 61 61 A Q E S+ 0 0 147 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.870 79.0 164.8 61.4 43.4 13.4 4.0 31.4 62 62 A I E - L 0 73B 10 11,-2.5 11,-2.1 -3,-0.3 2,-0.4 -0.758 35.7-126.6 -94.6 135.7 9.8 3.9 30.1 63 63 A L E + L 0 72B 93 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.690 36.6 166.5 -78.6 133.8 7.8 0.7 30.0 64 64 A I E -EL 15 71B 1 7,-2.6 7,-2.7 -2,-0.4 2,-0.4 -0.982 26.1-146.3-145.7 144.1 6.3 -0.1 26.6 65 65 A E E -EL 14 70B 39 -51,-2.3 -51,-2.3 -2,-0.3 2,-0.5 -0.980 7.9-165.3-110.5 136.4 4.7 -3.2 25.1 66 66 A I E > S-EL 13 69B 0 3,-2.6 3,-2.2 -2,-0.4 -53,-0.2 -0.975 82.0 -23.4-122.3 109.3 5.1 -3.9 21.4 67 67 A C T 3 S- 0 0 52 -55,-2.6 -54,-0.1 -2,-0.5 -1,-0.1 0.834 129.1 -50.7 44.8 46.1 2.6 -6.6 20.3 68 68 A G T 3 S+ 0 0 54 1,-0.3 2,-0.6 -56,-0.2 -1,-0.3 0.400 112.7 124.0 84.1 -8.2 2.5 -7.7 23.9 69 69 A H E < - L 0 66B 78 -3,-2.2 -3,-2.6 1,-0.0 -1,-0.3 -0.827 58.6-131.1 -91.7 123.2 6.3 -7.9 24.2 70 70 A K E + L 0 65B 139 -2,-0.6 2,-0.3 -5,-0.2 -5,-0.2 -0.476 31.4 167.5 -76.8 141.3 7.6 -5.8 27.1 71 71 A A E - L 0 64B 5 -7,-2.7 -7,-2.6 -2,-0.2 2,-0.4 -0.972 20.2-155.0-141.2 157.9 10.5 -3.4 26.7 72 72 A I E + L 0 63B 91 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.997 43.1 97.5-131.1 130.3 12.0 -0.7 28.9 73 73 A G E - 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