==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-DEC-10 3PWM . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR Y.ZHANG,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9998.0 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,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.5 29.6 4.3 18.3 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.6 197,-0.2 196,-0.2 -0.973 360.0-162.5-118.3 117.6 29.4 6.6 21.2 3 3 A I E -A 197 0A 32 194,-3.3 194,-2.4 -2,-0.5 2,-0.1 -0.901 5.1-149.4-107.5 120.8 28.5 10.1 20.1 4 4 A T - 0 0 70 -2,-0.6 3,-0.3 192,-0.2 192,-0.1 -0.364 13.7-131.4 -86.5 173.7 29.1 13.0 22.5 5 5 A L S S+ 0 0 2 190,-0.5 186,-0.2 1,-0.2 185,-0.1 0.171 73.3 110.1-117.8 20.9 27.0 16.0 22.4 6 6 A W S S+ 0 0 200 184,-0.1 2,-0.3 185,-0.1 -1,-0.2 0.820 94.2 21.0 -59.2 -32.5 29.4 18.8 22.3 7 7 A K S S- 0 0 166 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.835 110.6 -67.5-130.6 169.2 28.2 19.3 18.7 8 8 A R - 0 0 92 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.366 48.6-121.3 -55.1 133.8 25.2 18.4 16.8 9 9 A P + 0 0 4 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.510 48.1 169.4 -82.5 77.7 25.0 14.6 16.3 10 10 A L E +D 23 0B 66 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.744 6.7 174.3 -90.9 138.0 24.9 14.6 12.5 11 11 A V E -D 22 0B 21 11,-2.8 11,-2.7 -2,-0.3 2,-0.4 -0.916 33.9-102.2-136.5 165.7 25.3 11.5 10.5 12 12 A T E -D 21 0B 89 -2,-0.3 55,-2.6 9,-0.2 2,-0.3 -0.724 39.0-175.7 -87.7 134.6 25.2 10.5 6.9 13 13 A I E -DE 20 66B 1 7,-3.2 7,-2.3 -2,-0.4 2,-0.5 -0.892 19.9-143.8-121.0 156.7 22.1 8.7 5.8 14 14 A K E +DE 19 65B 98 51,-2.1 51,-2.5 -2,-0.3 2,-0.3 -0.994 30.2 161.0-120.2 124.7 21.0 7.1 2.5 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.0 -2,-0.5 49,-0.1 -0.991 66.4 -4.3-145.3 130.8 17.4 7.5 1.5 16 16 A G T 3 S- 0 0 46 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.820 130.2 -56.1 54.8 34.6 15.7 7.1 -1.8 17 17 A G T 3 S+ 0 0 66 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.478 116.7 111.8 79.8 3.8 19.1 6.5 -3.4 18 18 A Q E < -D 15 0B 83 -3,-2.0 -3,-2.5 2,-0.0 2,-0.5 -0.871 63.4-133.2-114.0 140.0 20.4 9.8 -2.0 19 19 A L E +D 14 0B 124 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.806 35.0 166.3 -91.0 134.7 23.0 10.7 0.6 20 20 A K E -D 13 0B 32 -7,-2.3 -7,-3.2 -2,-0.5 2,-0.4 -0.940 35.9-118.6-140.3 159.6 22.0 13.3 3.1 21 21 A E E +D 12 0B 122 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.849 38.5 178.8 -97.0 136.6 23.2 14.6 6.4 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.8 -2,-0.4 2,-0.4 -0.981 28.1-118.0-143.3 155.1 20.7 14.2 9.3 23 23 A L E -Df 10 84B 5 60,-2.8 62,-3.0 -2,-0.3 2,-0.8 -0.758 22.0-131.9 -91.7 128.0 20.5 14.9 13.0 24 24 A L E - f 0 85B 0 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.761 36.7-172.1 -79.2 109.8 20.0 12.0 15.4 25 25 A D > + 0 0 13 60,-2.9 3,-1.6 -2,-0.8 62,-0.3 -0.858 30.7 178.5-125.1 99.8 17.1 13.5 17.4 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.653 87.3 61.9 -68.9 -16.8 15.8 11.9 20.6 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.469 88.6 85.3 -85.7 -3.5 13.3 14.8 20.9 28 28 A A < - 0 0 15 -3,-1.6 59,-3.1 57,-0.2 60,-0.2 -0.882 57.3-165.0-103.8 122.7 11.6 13.9 17.6 29 29 A D S S+ 0 0 51 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.876 78.1 33.5 -64.6 -39.9 8.9 11.3 17.6 30 30 A D S S- 0 0 52 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.750 86.0-106.7-122.8 158.6 9.1 10.9 13.8 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.6 -2,-0.3 2,-0.5 -0.805 35.9-169.0 -90.0 125.3 11.7 11.1 11.0 32 32 A V E -gH 76 84B 5 52,-1.8 52,-3.0 -2,-0.5 2,-0.4 -0.981 3.9-174.5-127.4 117.9 11.4 14.3 9.0 33 33 A I E -g 77 0B 0 43,-2.6 45,-2.3 -2,-0.5 47,-0.2 -0.889 28.7-105.1-117.1 145.9 13.3 14.8 5.7 34 34 A E - 0 0 75 -2,-0.4 -1,-0.1 43,-0.2 49,-0.0 -0.166 66.7 -55.7 -60.6 161.2 13.5 17.8 3.4 35 35 A E S S+ 0 0 108 43,-0.3 2,-0.3 45,-0.1 -1,-0.2 -0.096 79.5 132.7 -51.2 126.9 11.6 17.8 0.2 36 36 A M - 0 0 16 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.945 55.7 -98.1-160.9 163.2 12.4 14.9 -2.0 37 37 A S - 0 0 98 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.727 37.2-178.6 -87.0 141.7 10.6 12.3 -4.0 38 38 A L - 0 0 9 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.964 29.1-105.6-133.4 152.2 9.9 8.9 -2.5 39 39 A P S S+ 0 0 100 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.413 72.4 20.5 -78.5 155.2 8.2 5.9 -4.1 40 40 A G S S- 0 0 64 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.241 95.1 -23.6 91.4-170.3 4.7 4.7 -3.2 41 41 A R - 0 0 232 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.361 55.0-177.8 -76.9 152.8 1.6 6.0 -1.6 42 42 A W E -I 59 0B 130 17,-0.2 17,-0.2 -2,-0.1 34,-0.0 -0.970 13.3-153.4-145.1 163.4 1.6 8.9 0.8 43 43 A K E -I 58 0B 113 15,-1.7 15,-3.0 -2,-0.3 2,-0.1 -0.990 28.4-105.3-136.8 149.3 -0.9 10.8 3.0 44 44 A P E +I 57 0B 84 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.416 41.9 167.8 -74.7 148.1 -0.8 14.4 4.2 45 45 A K E -I 56 0B 67 11,-2.2 11,-2.8 -2,-0.1 2,-0.4 -0.962 28.6-132.4-148.2 160.7 -0.0 15.2 7.9 46 46 A M E -I 55 0B 119 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.970 20.4-171.4-114.5 137.0 0.8 18.2 10.1 47 47 A I E -I 54 0B 16 7,-2.3 7,-2.5 -2,-0.4 2,-0.4 -0.975 8.4-155.8-127.5 145.1 3.7 18.0 12.5 48 48 A G E +I 53 0B 43 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.904 25.2 135.9-128.6 146.5 4.4 20.7 15.1 49 49 A G E > -I 52 0B 22 3,-2.8 3,-1.9 -2,-0.4 2,-0.2 -0.651 64.2 -20.7-154.3-154.4 7.3 21.9 17.1 50 50 A I T 3 S+ 0 0 22 1,-0.3 101,-2.1 -2,-0.2 102,-0.6 -0.477 132.2 26.0 -67.0 139.1 8.9 25.2 18.1 51 51 A G T 3 S- 0 0 30 128,-0.4 2,-0.3 100,-0.2 -1,-0.3 0.284 123.8 -88.6 87.9 -9.7 7.6 27.9 15.8 52 52 A G E < -I 49 0B 28 -3,-1.9 -3,-2.8 100,-0.1 2,-0.3 -0.814 65.5 -26.3 110.9-153.2 4.4 25.9 15.0 53 53 A F E -I 48 0B 148 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.769 38.7-163.1-112.3 152.5 3.3 23.3 12.4 54 54 A I E -I 47 0B 19 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.4 -0.941 25.4-118.4-125.3 151.7 4.4 22.3 8.9 55 55 A K E +I 46 0B 138 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.764 39.3 176.7 -87.2 132.1 2.6 20.2 6.3 56 56 A V E -I 45 0B 3 -11,-2.8 -11,-2.2 -2,-0.4 2,-0.5 -0.878 32.0-119.8-131.9 164.4 4.3 17.0 5.3 57 57 A R E -IJ 44 77B 51 20,-2.5 20,-2.2 -2,-0.3 2,-0.5 -0.940 28.2-144.2-104.8 125.5 3.8 13.9 3.2 58 58 A Q E -IJ 43 76B 32 -15,-3.0 -15,-1.7 -2,-0.5 2,-0.4 -0.838 17.5-176.4 -97.5 120.2 3.8 10.7 5.1 59 59 A Y E -IJ 42 75B 10 16,-2.7 16,-2.5 -2,-0.5 3,-0.3 -0.950 12.3-150.3-113.1 128.5 5.4 7.6 3.4 60 60 A D E + 0 0 72 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.620 69.0 24.1 -97.7 163.8 5.3 4.3 5.1 61 61 A Q E S+ 0 0 165 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.904 77.2 160.1 54.5 48.2 7.8 1.3 4.8 62 62 A I E - J 0 73B 13 11,-2.8 11,-2.0 -3,-0.3 2,-0.5 -0.866 33.6-137.4-100.6 134.5 10.7 3.5 3.7 63 63 A I E + J 0 72B 103 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.783 22.9 179.9 -92.3 130.0 14.2 2.1 4.1 64 64 A I E -EJ 15 71B 0 7,-2.8 7,-2.1 -2,-0.5 2,-0.6 -0.990 22.6-144.3-126.3 137.4 16.9 4.4 5.4 65 65 A E E -EJ 14 70B 65 -51,-2.5 -51,-2.1 -2,-0.4 2,-0.6 -0.914 21.8-165.6 -96.4 117.1 20.6 3.5 6.0 66 66 A I E > -EJ 13 69B 0 3,-3.5 3,-1.9 -2,-0.6 -53,-0.2 -0.953 69.0 -31.7-115.2 110.5 21.7 5.5 9.1 67 67 A A T 3 S- 0 0 41 -55,-2.6 -1,-0.2 -2,-0.6 -54,-0.1 0.869 129.4 -44.0 47.4 42.9 25.4 5.7 9.7 68 68 A G T 3 S+ 0 0 57 -56,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.456 119.3 108.9 85.7 1.2 25.7 2.3 8.0 69 69 A H E < - J 0 66B 70 -3,-1.9 -3,-3.5 2,-0.0 2,-0.2 -0.938 61.6-138.5-113.3 123.6 22.7 0.7 9.8 70 70 A K E + J 0 65B 149 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.502 27.1 167.7 -80.6 146.6 19.5 -0.0 7.9 71 71 A A E - J 0 64B 8 -7,-2.1 -7,-2.8 -2,-0.2 2,-0.4 -0.983 19.7-147.6-149.4 154.4 16.1 0.6 9.3 72 72 A I E + J 0 63B 79 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.972 39.6 98.4-127.3 144.1 12.6 0.7 7.9 73 73 A G E - 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0 0 0 -2,-0.7 4,-2.3 -62,-0.2 3,-1.8 -0.251 36.5 -83.3 -95.5-177.1 13.5 10.6 15.1 87 87 A R H 3> S+ 0 0 27 -59,-3.1 4,-2.4 -62,-0.3 5,-0.3 0.790 117.6 70.9 -60.6 -31.1 12.7 7.9 17.6 88 88 A N H 34 S+ 0 0 46 -59,-1.4 -1,-0.3 1,-0.2 4,-0.2 0.777 115.7 25.2 -60.2 -25.9 10.8 5.7 15.2 89 89 A L H <> S+ 0 0 0 -3,-1.8 4,-1.0 2,-0.1 3,-0.2 0.691 113.5 65.4-106.4 -26.9 14.1 4.9 13.4 90 90 A L H ><>S+ 0 0 0 -4,-2.3 5,-2.3 1,-0.2 3,-0.5 0.879 100.3 54.7 -60.0 -36.3 16.5 5.5 16.3 91 91 A T G ><5S+ 0 0 13 -4,-2.4 3,-1.4 1,-0.2 -1,-0.2 0.893 101.9 58.1 -61.0 -38.6 14.9 2.5 18.1 92 92 A Q G 345S+ 0 0 96 1,-0.3 -1,-0.2 -5,-0.3 -2,-0.2 0.753 106.9 46.5 -67.7 -25.9 15.6 0.3 15.0 93 93 A I G <<5S- 0 0 13 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.339 118.8-110.6 -97.5 7.3 19.3 0.9 15.1 94 94 A G T < 5 + 0 0 45 -3,-1.4 2,-0.3 -4,-0.3 -3,-0.2 0.758 54.2 173.3 76.5 26.0 19.4 0.3 18.8 95 95 A A < + 0 0 3 -5,-2.3 10,-0.4 -6,-0.1 2,-0.3 -0.490 3.7 176.6 -75.2 136.3 20.2 3.9 19.8 96 96 A T E -B 198 0A 12 102,-2.3 102,-3.0 -2,-0.3 2,-0.5 -0.936 29.4-128.9-133.5 153.2 20.2 4.8 23.5 97 97 A L E -BC 197 103A 1 6,-2.1 6,-3.2 -2,-0.3 2,-0.4 -0.890 33.1-170.2 -96.4 128.5 20.9 7.8 25.6 98 98 A N E BC 196 102A 28 98,-2.6 98,-1.9 -2,-0.5 4,-0.2 -0.977 360.0 360.0-130.5 134.7 23.3 7.1 28.4 99 99 A F 0 0 53 2,-2.1 3,-0.2 -2,-0.4 -1,-0.1 0.261 360.0 360.0-158.2 360.0 24.5 9.1 31.4 100 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 101 101 B P 0 0 84 0, 0.0 -2,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 169.9 21.1 5.0 33.1 102 102 B Q E -C 98 0A 129 -4,-0.2 2,-0.6 -3,-0.2 -4,-0.2 -0.988 360.0-159.8-116.3 114.3 20.6 3.8 29.7 103 103 B I E -C 97 0A 33 -6,-3.2 -6,-2.1 -2,-0.5 2,-0.1 -0.899 1.0-155.3-107.3 117.6 17.4 5.2 28.1 104 104 B T - 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