==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-JUN-06 2HC0 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR H.HEASLET,A.BRIK,Y.-C.LIN,J.H.ELDER,C.D.STOUT . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9857.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 65.7 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 . 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 . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.6 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 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 1001 A P 0 0 79 0, 0.0 198,-1.7 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 168.8 76.1 31.2 -1.3 2 1002 A Q E -A 198 0A 126 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.982 360.0-160.7-108.4 117.6 74.1 32.9 1.4 3 1003 A I E -A 197 0A 27 194,-3.0 194,-3.1 -2,-0.6 2,-0.1 -0.904 5.7-155.5-111.9 125.6 70.5 31.6 1.2 4 1004 A T - 0 0 68 -2,-0.5 3,-0.2 192,-0.2 192,-0.1 -0.354 16.5-131.8 -86.3 170.7 67.5 33.4 2.6 5 1005 A L S S+ 0 0 1 190,-0.3 186,-0.2 1,-0.1 185,-0.1 0.049 74.4 106.3-116.3 23.5 64.3 31.6 3.6 6 1006 A W S S+ 0 0 152 185,-0.1 2,-0.3 2,-0.1 -1,-0.1 0.840 95.3 25.8 -70.2 -30.0 61.5 33.6 2.0 7 1007 A K S S- 0 0 167 -3,-0.2 0, 0.0 1,-0.1 0, 0.0 -0.793 113.9 -71.8-119.0 165.4 61.2 30.8 -0.5 8 1008 A R - 0 0 136 -2,-0.3 2,-2.0 1,-0.1 -1,-0.1 -0.273 51.6-112.9 -57.1 144.6 62.1 27.1 -0.1 9 1009 A P + 0 0 3 0, 0.0 15,-3.0 0, 0.0 2,-0.3 -0.447 48.7 176.0 -84.8 71.1 65.9 26.7 -0.0 10 1010 A L E +D 23 0B 97 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.549 1.7 170.3 -73.4 133.4 66.2 24.8 -3.3 11 1011 A V E -D 22 0B 8 11,-2.9 11,-2.3 -2,-0.3 2,-0.5 -0.908 36.3-105.4-134.6 165.5 69.7 23.9 -4.6 12 1012 A T E -D 21 0B 60 -2,-0.3 55,-1.0 9,-0.2 2,-0.5 -0.848 32.6-162.8 -94.8 133.6 71.1 21.8 -7.4 13 1013 A I E -DE 20 66B 0 7,-3.0 7,-2.1 -2,-0.5 2,-0.5 -0.975 9.9-148.2-124.6 118.2 72.6 18.5 -6.3 14 1014 A K E +DE 19 65B 95 51,-2.7 51,-1.6 -2,-0.5 2,-0.3 -0.787 33.9 154.6 -83.3 118.4 75.0 16.4 -8.5 15 1015 A I E > -DE 18 64B 1 3,-3.1 3,-2.1 -2,-0.5 49,-0.1 -0.981 58.3 -9.1-158.6 134.5 74.5 12.7 -7.8 16 1016 A G T 3 S- 0 0 31 47,-0.6 22,-0.1 -2,-0.3 46,-0.0 -0.413 125.1 -47.4 64.5-158.7 75.1 9.8 -9.8 17 1017 A G T 3 S+ 0 0 81 -3,-0.1 2,-0.3 -2,-0.1 -1,-0.3 0.144 122.8 86.8 -90.8 27.8 75.8 11.2 -13.2 18 1018 A Q E < S-D 15 0B 79 -3,-2.1 -3,-3.1 -5,-0.0 2,-0.4 -0.908 71.3-123.6-130.9 158.8 72.8 13.5 -12.9 19 1019 A L E +D 14 0B 128 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.792 30.0 174.0 -87.3 135.4 71.4 16.8 -11.6 20 1020 A K E -D 13 0B 55 -7,-2.1 -7,-3.0 -2,-0.4 2,-0.4 -0.929 27.4-128.7-131.4 153.7 68.5 16.8 -9.1 21 1021 A E E +D 12 0B 87 -2,-0.3 2,-0.3 -9,-0.2 62,-0.3 -0.898 36.1 169.6-103.2 145.6 67.0 19.8 -7.3 22 1022 A A E -D 11 0B 4 -11,-2.3 -11,-2.9 -2,-0.4 2,-0.4 -0.973 33.7-107.1-150.6 158.2 66.6 19.3 -3.5 23 1023 A L E -Df 10 84B 17 60,-2.4 62,-3.1 -2,-0.3 2,-0.7 -0.716 27.1-124.6 -85.6 133.7 65.8 21.3 -0.5 24 1024 A I E - f 0 85B 0 -15,-3.0 2,-0.6 -2,-0.4 62,-0.1 -0.758 38.6-173.0 -71.2 117.2 68.4 22.3 2.1 25 1025 A D > + 0 0 17 60,-2.7 3,-1.4 -2,-0.7 62,-0.3 -0.875 24.9 177.6-124.6 93.3 66.7 20.7 5.1 26 1026 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.2 98,-0.1 0.666 84.3 64.2 -69.0 -14.6 68.3 21.4 8.5 27 1027 A G T 3 S+ 0 0 16 81,-0.1 2,-0.6 96,-0.1 -1,-0.2 0.566 87.9 86.2 -76.7 -15.3 65.4 19.5 10.1 28 1028 A A < - 0 0 11 -3,-1.4 59,-3.2 57,-0.2 60,-0.2 -0.788 57.0-166.9 -93.0 116.3 66.6 16.3 8.3 29 1029 A D S S+ 0 0 55 -2,-0.6 59,-1.4 57,-0.2 2,-0.3 0.882 80.0 34.8 -58.9 -41.9 69.2 14.1 9.9 30 1030 A D S S- 0 0 49 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.769 85.9-110.1-120.0 162.0 69.6 12.2 6.7 31 1031 A T - 0 0 0 43,-0.5 45,-2.4 -2,-0.3 2,-0.4 -0.806 36.0-174.6 -90.5 131.3 69.5 13.0 3.0 32 1032 A V E -gH 76 84B 2 52,-2.0 52,-3.0 -2,-0.5 2,-0.3 -0.999 2.0-175.4-134.7 123.4 66.4 11.4 1.3 33 1033 A L E -g 77 0B 0 43,-2.9 45,-2.1 -2,-0.4 3,-0.1 -0.836 27.9-109.4-114.3 154.6 65.7 11.5 -2.4 34 1034 A E S S- 0 0 88 -2,-0.3 -1,-0.1 43,-0.2 50,-0.0 -0.208 70.0 -48.7 -64.9 166.2 62.8 10.3 -4.6 35 1035 A E S S+ 0 0 125 45,-0.1 2,-0.3 43,-0.1 -1,-0.2 -0.093 78.4 142.1 -46.3 129.2 63.3 7.2 -6.8 36 1036 A M - 0 0 8 -3,-0.1 2,-0.5 2,-0.0 -3,-0.1 -0.967 53.8 -89.1-159.8 161.2 66.5 7.3 -8.8 37 1037 A N + 0 0 134 -2,-0.3 -2,-0.0 0, 0.0 0, 0.0 -0.666 44.6 171.4 -72.9 119.6 69.3 5.1 -10.1 38 1038 A L - 0 0 20 -2,-0.5 2,-0.1 2,-0.1 -2,-0.0 -0.969 30.5-115.7-128.2 148.3 72.3 4.8 -7.7 39 1039 A P + 0 0 93 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.365 67.6 14.5 -78.9 157.2 75.1 2.3 -8.2 40 1040 A G S S- 0 0 69 -2,-0.1 2,-0.2 19,-0.1 -2,-0.1 -0.357 93.8 -29.2 94.3-163.4 76.0 -0.5 -5.9 41 1041 A R - 0 0 226 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.544 50.0-157.0 -96.0 162.0 74.3 -2.3 -3.1 42 1042 A W - 0 0 134 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.928 4.6-153.2-136.1 159.2 71.7 -1.1 -0.6 43 1043 A K E -I 58 0B 100 15,-1.8 15,-3.0 -2,-0.3 2,-0.2 -0.862 30.7 -98.7-125.5 160.0 70.4 -1.9 2.9 44 1044 A P E +I 57 0B 104 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.544 39.4 172.2 -85.6 152.6 67.0 -1.3 4.5 45 1045 A K E -I 56 0B 78 11,-1.2 11,-3.0 -2,-0.2 2,-0.4 -0.973 22.7-145.6-153.4 143.9 66.2 1.5 6.8 46 1046 A I E -I 55 0B 96 -2,-0.3 2,-0.3 9,-0.3 9,-0.2 -0.951 22.6-179.8-105.8 134.5 63.1 2.9 8.5 47 1047 A I E -I 54 0B 22 7,-3.1 7,-3.3 -2,-0.4 2,-0.4 -0.918 11.2-145.9-133.2 161.0 62.9 6.7 9.0 48 1048 A G E +I 53 0B 48 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.966 24.4 145.8-137.1 149.5 60.2 8.8 10.5 49 1049 A G E > -I 52 0B 18 3,-2.0 3,-0.8 -2,-0.4 2,-0.1 -0.677 61.3 -36.9-150.6-159.5 58.7 12.2 10.1 50 1050 A I T 3 S+ 0 0 23 1,-0.3 101,-2.1 -2,-0.2 2,-0.3 -0.486 131.8 31.5 -73.9 150.2 55.4 14.1 10.3 51 1051 A G T 3 S- 0 0 36 128,-0.4 2,-0.3 99,-0.1 -1,-0.3 -0.069 124.5 -89.9 88.5 -47.8 52.8 11.7 9.1 52 1052 A G E < -I 49 0B 27 -3,-0.8 -3,-2.0 -2,-0.3 2,-0.2 -0.953 63.8 -21.3 137.2-156.3 54.8 8.6 10.4 53 1053 A L E -I 48 0B 112 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.536 42.7-172.4 -98.2 157.2 57.5 6.2 9.3 54 1054 A I E -I 47 0B 19 -7,-3.3 -7,-3.1 -2,-0.2 2,-0.4 -0.993 22.7-125.9-140.0 153.5 58.7 5.0 5.9 55 1055 A K E -I 46 0B 125 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.3 -0.794 35.1-179.8 -94.3 144.1 61.1 2.3 4.7 56 1056 A V E -I 45 0B 8 -11,-3.0 -11,-1.2 -2,-0.4 2,-0.5 -0.848 32.4-106.1-134.7 171.5 63.9 3.5 2.4 57 1057 A R E -IJ 44 77B 41 20,-3.4 20,-2.8 -2,-0.3 2,-0.6 -0.931 32.9-148.0-103.1 124.6 66.9 2.1 0.5 58 1058 A Q E -IJ 43 76B 18 -15,-3.0 -15,-1.8 -2,-0.5 2,-0.5 -0.865 15.5-176.7 -99.4 113.3 70.2 3.1 2.1 59 1059 A Y E - J 0 75B 15 16,-2.8 16,-2.6 -2,-0.6 3,-0.3 -0.920 12.2-157.4-108.4 128.3 73.1 3.6 -0.2 60 1060 A D E + 0 0 66 -2,-0.5 14,-0.2 -19,-0.5 -19,-0.1 -0.683 64.8 24.9-102.9 163.5 76.5 4.3 1.5 61 1061 A Q E S+ 0 0 159 -2,-0.2 -1,-0.2 1,-0.2 13,-0.2 0.876 75.9 161.9 57.0 45.5 79.6 6.0 0.2 62 1062 A I E - J 0 73B 10 11,-2.8 11,-1.3 -3,-0.3 -1,-0.2 -0.870 33.6-135.2 -98.9 118.6 77.8 8.0 -2.5 63 1063 A P E + J 0 72B 85 0, 0.0 -47,-0.6 0, 0.0 2,-0.3 -0.456 29.5 174.8 -70.2 139.9 79.7 11.1 -3.9 64 1064 A I E -EJ 15 71B 3 7,-2.9 7,-3.1 -2,-0.2 2,-0.4 -0.958 20.9-157.1-141.8 159.9 77.7 14.3 -4.2 65 1065 A E E -EJ 14 70B 59 -51,-1.6 -51,-2.7 -2,-0.3 2,-0.5 -0.954 7.7-169.5-142.3 121.4 78.4 17.9 -5.2 66 1066 A I E > S-EJ 13 69B 1 3,-2.6 3,-2.0 -2,-0.4 -53,-0.2 -0.977 72.7 -27.8-115.3 113.9 76.2 20.8 -4.1 67 1067 A C T 3 S- 0 0 61 -55,-1.0 -1,-0.2 -2,-0.5 3,-0.1 0.905 129.8 -41.3 50.0 51.2 76.8 24.2 -5.7 68 1068 A G T 3 S+ 0 0 59 1,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.408 115.3 114.3 79.8 -6.6 80.5 23.5 -6.3 69 1069 A H E < - 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0 0 8 -2,-2.4 -45,-0.1 -47,-0.1 70,-0.1 -0.798 48.7-138.6 -94.2 144.3 59.6 11.3 0.1 81 1081 A P S S+ 0 0 96 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.575 88.9 35.7 -85.3 -0.7 57.4 14.0 -1.5 82 1082 A A S S- 0 0 30 -50,-0.0 2,-0.3 -59,-0.0 -50,-0.1 -0.977 84.5-117.3-146.3 135.5 60.5 16.1 -1.7 83 1083 A N - 0 0 27 -2,-0.3 -60,-2.4 -62,-0.3 2,-0.4 -0.621 43.4-171.3 -64.0 130.1 64.2 15.6 -2.4 84 1084 A I E -fH 23 32B 19 -52,-3.0 -52,-2.0 -2,-0.3 2,-0.6 -0.996 23.7-148.4-134.8 131.9 65.9 16.7 0.9 85 1085 A I E -f 24 0B 0 -62,-3.1 -60,-2.7 -2,-0.4 -57,-0.2 -0.864 29.3-162.3 -93.9 123.4 69.5 17.3 1.7 86 1086 A G >> - 0 0 0 -2,-0.6 4,-1.8 -62,-0.1 3,-1.5 -0.346 34.6 -85.3-106.5-176.1 70.0 16.5 5.4 87 1087 A R H 3> S+ 0 0 31 -59,-3.2 4,-2.2 1,-0.3 5,-0.3 0.766 114.4 72.8 -65.7 -26.6 72.7 17.3 8.0 88 1088 A N H 34 S+ 0 0 46 -59,-1.4 -1,-0.3 1,-0.2 4,-0.2 0.804 114.1 25.6 -59.4 -27.8 74.9 14.3 7.1 89 1089 A L H <> S+ 0 0 0 -3,-1.5 4,-0.7 2,-0.1 -1,-0.2 0.718 113.9 65.1-104.9 -24.4 75.9 16.0 3.8 90 1090 A L H ><>S+ 0 0 0 -4,-1.8 5,-2.3 1,-0.2 3,-0.7 0.866 98.7 55.9 -67.1 -33.7 75.3 19.7 4.8 91 1091 A T G ><5S+ 0 0 15 -4,-2.2 3,-1.4 1,-0.2 -1,-0.2 0.910 102.3 56.9 -63.6 -37.0 78.1 19.5 7.4 92 1092 A Q G 345S+ 0 0 99 -5,-0.3 -1,-0.2 1,-0.3 -2,-0.2 0.668 106.5 47.3 -72.8 -16.2 80.5 18.4 4.8 93 1093 A I G <<5S- 0 0 10 -4,-0.7 -1,-0.3 -3,-0.7 -2,-0.2 0.316 117.7-110.1 -99.1 4.4 80.0 21.4 2.5 94 1094 A G T < 5 + 0 0 45 -3,-1.4 2,-0.3 -4,-0.3 -3,-0.2 0.692 56.3 169.1 78.7 21.3 80.3 23.8 5.5 95 1095 A C < + 0 0 2 -5,-2.3 10,-0.4 104,-0.1 2,-0.3 -0.434 5.3 172.4 -75.2 131.4 76.7 24.8 5.6 96 1096 A T E -B 198 0A 16 102,-2.4 102,-2.3 -2,-0.3 2,-0.4 -0.919 32.1-122.1-130.0 161.7 75.6 26.8 8.7 97 1097 A L E -BC 197 103A 0 6,-2.5 6,-3.2 -2,-0.3 2,-0.3 -0.844 34.7-175.8 -94.4 142.8 72.7 28.7 9.9 98 1098 A N E BC 196 102A 31 98,-1.8 98,-2.3 -2,-0.4 4,-0.2 -0.988 360.0 360.0-145.2 132.5 73.2 32.3 10.9 99 1099 A F 0 0 47 2,-2.2 95,-0.1 -2,-0.3 96,-0.1 -0.920 360.0 360.0-159.0 360.0 71.3 35.1 12.4 100 !* 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 2101 B P 0 0 79 0, 0.0 -2,-2.2 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 175.5 74.8 33.2 16.2 102 2102 B Q E -C 98 0A 128 -4,-0.2 2,-0.5 -6,-0.0 -4,-0.2 -0.969 360.0-166.9-111.0 124.5 76.3 30.7 13.9 103 2103 B I E -C 97 0A 31 -6,-3.2 -6,-2.5 -2,-0.5 2,-0.1 -0.968 3.8-156.4-116.5 125.3 74.9 27.2 14.2 104 2104 B T - 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