==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-JUL-10 3NUJ . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.H.SHEN,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10061.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 66.2 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 . 73 36.9 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 . 24 12.1 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 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 2 3 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 86 0, 0.0 198,-1.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 156.9 29.3 3.9 18.3 2 2 A Q E -A 198 0A 132 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.979 360.0-161.3-110.6 117.4 29.1 6.2 21.3 3 3 A I E -A 197 0A 35 194,-3.4 194,-2.8 -2,-0.5 2,-0.1 -0.921 3.1-151.8-109.6 121.6 28.2 9.7 20.2 4 4 A T - 0 0 73 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.380 14.2-133.0 -84.5 169.0 28.9 12.7 22.4 5 5 A L S S+ 0 0 2 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.114 71.5 111.7-119.5 22.4 26.7 15.8 22.2 6 6 A W S S+ 0 0 200 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.810 92.9 19.9 -60.8 -29.8 29.3 18.6 22.1 7 7 A K S S- 0 0 156 -3,-0.3 0, 0.0 3,-0.0 0, 0.0 -0.823 111.9 -67.1-129.6 172.2 28.2 19.1 18.5 8 8 A R - 0 0 104 -2,-0.3 2,-1.5 1,-0.1 119,-0.1 -0.440 50.7-119.4 -60.5 134.6 25.1 18.2 16.6 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.623 47.6 172.3 -79.4 86.4 24.9 14.4 16.1 10 10 A L E +D 23 0B 61 -2,-1.5 2,-0.3 13,-0.2 13,-0.2 -0.785 7.2 172.9-101.5 139.7 25.0 14.3 12.4 11 11 A V E -D 22 0B 22 11,-2.6 11,-2.9 -2,-0.4 2,-0.4 -0.912 34.1-105.2-137.5 161.9 25.2 11.1 10.3 12 12 A T E -D 21 0B 86 -2,-0.3 55,-2.3 9,-0.2 2,-0.3 -0.762 38.2-175.8 -85.7 135.4 25.0 10.1 6.7 13 13 A I E -DE 20 66B 1 7,-3.0 7,-2.3 -2,-0.4 2,-0.5 -0.872 19.1-143.4-123.8 159.9 21.9 8.4 5.6 14 14 A K E +DE 19 65B 83 51,-2.2 51,-2.5 -2,-0.3 2,-0.4 -0.995 28.1 162.7-125.0 125.5 20.8 6.8 2.3 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.1 -2,-0.5 49,-0.1 -0.991 67.8 -5.1-144.4 130.0 17.2 7.2 1.3 16 16 A G T 3 S- 0 0 53 47,-0.6 3,-0.1 -2,-0.4 21,-0.1 0.867 129.6 -56.5 52.2 36.4 15.7 6.7 -2.2 17 17 A G T 3 S+ 0 0 72 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.575 116.1 116.6 79.1 2.9 19.2 6.2 -3.6 18 18 A Q E < -D 15 0B 81 -3,-2.1 -3,-2.5 2,-0.0 2,-0.5 -0.881 60.6-136.9-111.2 136.8 20.3 9.5 -2.3 19 19 A L E +D 14 0B 131 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.811 33.6 165.8 -89.3 131.5 22.9 10.3 0.3 20 20 A K E -D 13 0B 29 -7,-2.3 -7,-3.0 -2,-0.5 2,-0.4 -0.927 35.9-119.4-135.8 159.4 21.9 13.0 2.8 21 21 A E E -D 12 0B 124 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.851 37.7-178.3 -96.3 140.0 23.1 14.3 6.2 22 22 A A E -D 11 0B 0 -11,-2.9 -11,-2.6 -2,-0.4 2,-0.4 -0.977 26.3-121.7-142.1 152.8 20.7 13.9 9.0 23 23 A L E -Df 10 84B 4 60,-3.0 62,-3.1 -2,-0.3 2,-0.8 -0.792 22.2-132.0 -91.8 128.4 20.4 14.8 12.7 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.1 -0.741 35.2-174.0 -78.6 110.1 19.8 12.0 15.2 25 25 A D > - 0 0 15 60,-2.5 3,-1.5 -2,-0.8 62,-0.3 -0.861 26.6-177.5-122.5 100.7 17.0 13.5 17.2 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.675 87.3 59.9 -68.8 -15.8 15.5 11.9 20.3 27 27 A G T 3 S+ 0 0 15 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.485 87.4 88.2 -91.4 2.2 13.0 14.6 20.7 28 28 A A < - 0 0 17 -3,-1.5 59,-3.0 57,-0.2 60,-0.2 -0.874 61.1-159.9 -98.5 123.2 11.4 13.9 17.2 29 29 A D S S+ 0 0 59 -2,-0.5 59,-1.5 57,-0.2 2,-0.3 0.905 77.5 22.6 -67.4 -38.1 8.7 11.3 17.2 30 30 A D S S- 0 0 54 57,-0.2 2,-0.3 56,-0.1 57,-0.1 -0.874 86.6-100.2-130.2 159.7 9.1 10.6 13.5 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.6 -2,-0.3 2,-0.4 -0.601 35.1-171.5 -75.0 131.3 11.7 11.1 10.8 32 32 A V E -gH 76 84B 4 52,-1.9 52,-3.1 -2,-0.3 2,-0.3 -0.999 1.0-171.6-134.1 131.3 11.3 14.1 8.6 33 33 A I E -g 77 0B 0 43,-2.9 45,-2.5 -2,-0.4 47,-0.2 -0.881 30.9 -97.7-120.1 148.3 13.4 14.7 5.4 34 34 A E - 0 0 73 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.153 69.4 -57.2 -59.5 161.2 13.6 17.7 3.1 35 35 A E S S+ 0 0 109 43,-0.4 2,-0.3 45,-0.1 -1,-0.2 -0.123 79.6 133.4 -51.5 130.6 11.6 17.7 -0.0 36 36 A M - 0 0 18 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.919 55.9 -94.3-164.6 165.6 12.3 14.7 -2.2 37 37 A S + 0 0 101 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.778 39.7 179.7 -92.5 137.3 10.4 12.1 -4.2 38 38 A L - 0 0 12 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.954 29.2-102.4-132.3 153.7 9.6 8.8 -2.6 39 39 A P S S+ 0 0 94 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.425 72.2 19.0 -72.9 149.3 7.7 5.8 -3.9 40 40 A G S S- 0 0 63 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.230 94.2 -28.0 96.6-174.4 4.2 4.8 -3.0 41 41 A R - 0 0 234 -2,-0.1 19,-0.6 19,-0.0 2,-0.3 -0.390 55.9-173.8 -75.9 152.1 1.1 6.3 -1.6 42 42 A W E -I 59 0B 131 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.937 11.6-157.5-141.7 163.6 1.2 9.2 0.9 43 43 A K E -I 58 0B 114 15,-1.5 15,-3.0 -2,-0.3 2,-0.1 -0.988 30.1 -99.3-141.2 152.1 -1.1 11.2 3.0 44 44 A P E +I 57 0B 89 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.367 39.2 175.3 -72.8 152.7 -0.8 14.7 4.5 45 45 A K E -I 56 0B 74 11,-2.3 11,-2.8 -2,-0.1 2,-0.4 -0.973 23.4-138.3-147.4 152.2 0.2 15.4 8.0 46 46 A M E -I 55 0B 115 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.968 19.8-171.5-110.8 133.7 0.9 18.4 10.2 47 47 A I E -I 54 0B 32 7,-2.6 7,-2.6 -2,-0.4 2,-0.3 -0.954 6.3-159.2-125.9 147.9 3.9 18.4 12.6 48 48 A G E +I 53 0B 37 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.921 25.6 127.7-133.9 148.9 4.6 21.0 15.1 49 49 A G E > -I 52 0B 19 3,-2.2 3,-2.7 -2,-0.3 2,-0.1 -0.780 66.8 -9.7-164.6-155.7 7.5 22.2 17.1 50 50 A I T 3 S+ 0 0 17 1,-0.3 101,-2.2 -2,-0.2 102,-0.7 -0.371 133.0 21.9 -59.0 129.9 9.3 25.4 17.9 51 51 A G T 3 S- 0 0 34 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.438 122.4 -90.4 91.9 -1.8 7.9 28.1 15.6 52 52 A G E < -I 49 0B 27 -3,-2.7 -3,-2.2 100,-0.1 2,-0.3 -0.703 66.6 -18.6 106.8-153.9 4.7 26.2 15.0 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.741 40.2-164.4-110.9 154.3 3.4 23.6 12.5 54 54 A V E -I 47 0B 19 -7,-2.6 -7,-2.6 -2,-0.3 2,-0.4 -0.980 22.3-124.9-133.3 137.6 4.5 22.4 9.0 55 55 A K E +I 46 0B 150 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.717 37.5 172.4 -85.2 131.1 2.6 20.3 6.5 56 56 A V E -I 45 0B 5 -11,-2.8 -11,-2.3 -2,-0.4 2,-0.5 -0.857 33.8-114.4-132.2 165.5 4.4 17.2 5.3 57 57 A R E -IJ 44 77B 47 20,-2.5 20,-2.6 -2,-0.3 2,-0.6 -0.922 28.4-142.4-102.3 128.3 3.7 14.1 3.2 58 58 A Q E -IJ 43 76B 32 -15,-3.0 -15,-1.5 -2,-0.5 2,-0.4 -0.857 19.0-177.5 -98.1 118.9 3.7 10.8 5.1 59 59 A Y E -IJ 42 75B 9 16,-2.6 16,-2.5 -2,-0.6 3,-0.3 -0.917 11.5-152.3-110.7 133.6 5.1 7.8 3.3 60 60 A D E + 0 0 77 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.0 -0.640 67.3 25.6-103.7 166.6 5.1 4.4 5.0 61 61 A Q E S+ 0 0 163 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.871 77.1 158.2 54.4 43.9 7.4 1.4 4.6 62 62 A I E - J 0 73B 10 11,-2.7 11,-2.1 -3,-0.3 2,-0.5 -0.834 34.3-139.4 -98.3 134.7 10.4 3.4 3.5 63 63 A I E - J 0 72B 99 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.804 22.1-180.0 -96.1 132.3 13.8 1.9 3.9 64 64 A I E -EJ 15 71B 0 7,-2.5 7,-2.4 -2,-0.5 2,-0.6 -0.977 23.3-141.3-127.5 140.8 16.7 4.2 5.1 65 65 A E E -EJ 14 70B 62 -51,-2.5 -51,-2.2 -2,-0.4 2,-0.6 -0.953 23.0-166.7-100.3 119.3 20.3 3.2 5.7 66 66 A I E > -EJ 13 69B 0 3,-3.2 3,-2.9 -2,-0.6 -53,-0.2 -0.959 68.2 -31.6-119.4 110.8 21.4 5.1 8.8 67 67 A A T 3 S- 0 0 43 -55,-2.3 -1,-0.2 -2,-0.6 -54,-0.1 0.825 129.2 -45.2 48.0 41.0 25.1 5.2 9.5 68 68 A G T 3 S+ 0 0 69 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.331 118.1 110.1 82.9 0.9 25.3 1.8 7.8 69 69 A H E < - J 0 66B 72 -3,-2.9 -3,-3.2 2,-0.0 2,-0.2 -0.917 62.0-134.8-106.9 133.2 22.3 0.3 9.6 70 70 A K E + J 0 65B 156 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.529 29.4 168.9 -78.4 142.6 19.1 -0.5 7.6 71 71 A A E - J 0 64B 8 -7,-2.4 -7,-2.5 -2,-0.2 2,-0.4 -0.984 18.7-150.8-144.7 155.6 15.7 0.5 9.1 72 72 A I E + J 0 63B 84 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.990 39.1 96.5-130.0 142.3 12.2 0.6 7.7 73 73 A G E - 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