==== 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 29-MAR-07 2PC0 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR H.HEASLET,R.ROSENFELD,M.J.GIFFIN,J.H.ELDER,D.E.MCREE,C.D.STO . 99 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6875.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 62 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 31.3 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 . 3 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 15 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 0 0 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 1 0 0 1 1 1 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 0 0 0 0 1 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 0 118 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.7 -3.7 -11.2 -6.9 2 1002 A Q - 0 0 183 2,-0.0 2,-0.5 0, 0.0 0, 0.0 -0.988 360.0-164.2-109.5 123.9 -3.2 -11.0 -3.1 3 1003 A I - 0 0 71 -2,-0.5 2,-0.1 6,-0.0 0, 0.0 -0.936 5.7-152.3-116.8 117.8 0.2 -9.5 -2.3 4 1004 A T - 0 0 90 -2,-0.5 3,-0.3 1,-0.1 -2,-0.0 -0.382 15.8-131.2 -81.3 170.0 1.8 -9.8 1.1 5 1005 A L S S+ 0 0 121 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.096 71.8 110.4-121.3 21.4 4.3 -7.2 2.3 6 1006 A W S S+ 0 0 240 2,-0.1 2,-0.3 3,-0.0 -1,-0.2 0.849 91.9 28.2 -60.5 -35.0 7.3 -9.1 3.6 7 1007 A K S S- 0 0 175 -3,-0.3 -1,-0.0 1,-0.1 0, 0.0 -0.848 111.0 -74.2-122.0 163.6 9.2 -7.7 0.6 8 1008 A R - 0 0 152 -2,-0.3 2,-2.3 1,-0.1 -2,-0.1 -0.322 50.9-116.8 -54.4 132.8 8.8 -4.6 -1.5 9 1009 A P + 0 0 27 0, 0.0 15,-2.7 0, 0.0 2,-0.4 -0.437 50.5 166.5 -75.6 70.0 5.6 -5.0 -3.7 10 1010 A L E +A 23 0A 52 -2,-2.3 2,-0.3 13,-0.2 13,-0.2 -0.715 7.6 175.8 -86.0 133.8 7.4 -4.8 -7.0 11 1011 A V E -A 22 0A 15 11,-2.9 11,-2.4 -2,-0.4 2,-0.4 -0.906 33.4-104.0-132.8 161.9 5.4 -5.9 -10.0 12 1012 A T E -A 21 0A 83 -2,-0.3 55,-2.2 9,-0.2 2,-0.4 -0.721 37.7-168.8 -83.5 134.4 5.9 -6.0 -13.8 13 1013 A I E -AB 20 66A 0 7,-3.1 7,-2.5 -2,-0.4 2,-0.5 -0.935 15.9-145.8-120.9 150.8 4.1 -3.4 -15.7 14 1014 A K E +AB 19 65A 109 51,-2.3 51,-2.2 -2,-0.4 2,-0.3 -0.979 36.1 147.6-111.2 125.6 3.5 -3.0 -19.5 15 1015 A I E > +AB 18 64A 5 3,-2.3 3,-2.1 -2,-0.5 49,-0.1 -0.970 59.2 3.6-158.0 140.0 3.5 0.6 -20.7 16 1016 A G T 3 S- 0 0 44 47,-0.5 21,-0.2 -2,-0.3 3,-0.1 0.786 127.5 -57.4 57.4 30.4 4.4 2.4 -23.9 17 1017 A G T 3 S+ 0 0 90 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.609 119.9 101.1 78.5 12.3 5.3 -0.8 -25.6 18 1018 A Q E < -A 15 0A 90 -3,-2.1 -3,-2.3 2,-0.0 2,-0.4 -0.836 67.6-129.0-125.3 160.3 7.8 -1.7 -22.9 19 1019 A L E +A 14 0A 121 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.935 35.5 165.7-105.6 134.9 8.1 -3.9 -19.8 20 1020 A K E -A 13 0A 25 -7,-2.5 -7,-3.1 -2,-0.4 2,-0.4 -0.917 34.4-118.7-139.7 166.1 9.2 -2.3 -16.6 21 1021 A E E +A 12 0A 118 -2,-0.3 2,-0.3 -9,-0.2 62,-0.2 -0.878 37.0 172.8-102.1 140.7 9.3 -3.0 -12.9 22 1022 A A E -A 11 0A 1 -11,-2.4 -11,-2.9 -2,-0.4 2,-0.4 -0.992 30.0-115.5-148.8 157.7 7.4 -0.7 -10.5 23 1023 A L E -Ac 10 84A 24 60,-2.8 62,-3.1 -2,-0.3 2,-0.9 -0.774 20.6-131.8 -95.7 129.5 6.5 -0.5 -6.8 24 1024 A L E - c 0 85A 25 -15,-2.7 2,-0.6 -2,-0.4 62,-0.2 -0.720 37.3-174.8 -78.5 107.5 2.8 -0.6 -5.7 25 1025 A D > + 0 0 43 60,-2.7 3,-1.6 -2,-0.9 62,-0.3 -0.852 27.5 178.2-122.3 94.5 3.0 2.4 -3.4 26 1026 A T T 3 S+ 0 0 78 -2,-0.6 -1,-0.1 1,-0.3 60,-0.1 0.617 85.3 63.9 -70.3 -11.2 0.0 3.4 -1.2 27 1027 A G T 3 S+ 0 0 68 59,-0.0 2,-0.5 60,-0.0 -1,-0.3 0.354 90.0 80.8 -89.6 3.4 2.1 6.2 0.2 28 1028 A A < - 0 0 16 -3,-1.6 59,-3.0 57,-0.2 60,-0.2 -0.943 60.2-161.5-114.1 129.9 2.3 7.9 -3.2 29 1029 A D S S+ 0 0 95 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.886 77.1 38.3 -70.4 -39.0 -0.5 10.1 -4.6 30 1030 A D S S- 0 0 65 57,-0.2 2,-0.5 56,-0.1 57,-0.1 -0.753 79.4-116.1-120.2 157.4 0.8 9.9 -8.2 31 1031 A T - 0 0 1 43,-0.4 45,-2.5 -2,-0.3 2,-0.4 -0.807 34.6-179.5 -90.6 126.1 2.4 7.4 -10.5 32 1032 A V E -dE 76 84A 11 52,-1.6 52,-2.9 -2,-0.5 2,-0.3 -0.991 0.7-177.2-136.4 127.1 5.9 8.4 -11.6 33 1033 A L E -d 77 0A 0 43,-2.8 45,-2.3 -2,-0.4 3,-0.2 -0.873 31.0 -93.3-125.1 153.9 8.1 6.5 -13.9 34 1034 A E - 0 0 85 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.065 69.4 -57.9 -56.1 160.5 11.6 6.7 -15.3 35 1035 A E S S+ 0 0 106 43,-0.1 2,-0.3 42,-0.1 -1,-0.2 -0.102 77.0 137.8 -46.4 130.6 12.3 8.4 -18.6 36 1036 A M - 0 0 8 -3,-0.2 2,-0.5 2,-0.0 -20,-0.1 -0.961 54.4 -91.5-167.8 164.8 10.4 6.9 -21.5 37 1037 A N + 0 0 141 -2,-0.3 -2,-0.0 -21,-0.2 0, 0.0 -0.758 43.4 172.6 -91.7 124.5 8.4 7.9 -24.6 38 1038 A L - 0 0 20 -2,-0.5 2,-0.1 2,-0.1 4,-0.0 -0.958 28.7-111.4-127.9 152.2 4.7 8.4 -24.2 39 1039 A P + 0 0 94 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.395 67.0 29.2 -79.0 155.5 2.0 9.7 -26.6 40 1040 A G S S- 0 0 64 -2,-0.1 2,-0.4 19,-0.1 -2,-0.1 -0.335 94.3 -34.1 101.4-176.6 0.1 12.9 -26.3 41 1041 A R - 0 0 227 -2,-0.1 19,-0.6 19,-0.1 2,-0.3 -0.669 57.2-171.5 -84.0 130.4 0.4 16.4 -24.9 42 1042 A W E -F 59 0A 124 -2,-0.4 17,-0.2 17,-0.1 15,-0.1 -0.798 8.7-162.4-115.5 165.5 2.3 16.7 -21.8 43 1043 A K E -F 58 0A 119 15,-1.1 15,-3.1 -2,-0.3 2,-0.1 -0.984 31.3-100.1-140.2 150.2 2.9 19.6 -19.4 44 1044 A P E -F 57 0A 81 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.405 37.8-170.8 -69.0 148.7 5.5 20.1 -16.7 45 1045 A K E -F 56 0A 73 11,-2.5 11,-2.5 -2,-0.1 2,-0.6 -0.997 18.1-137.8-138.9 136.2 4.5 19.3 -13.1 46 1046 A M E +F 55 0A 96 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.863 31.1 179.1 -94.8 123.2 6.4 20.1 -9.9 47 1047 A I E +F 54 0A 33 7,-2.7 7,-2.5 -2,-0.6 2,-0.6 -0.783 42.2 33.1-121.0 167.6 6.2 17.2 -7.5 48 1048 A G E -F 53 0A 70 -2,-0.3 5,-0.2 5,-0.2 3,-0.1 -0.836 48.0-175.2 95.5-122.7 7.6 16.5 -4.0 49 1049 A G + 0 0 33 3,-2.8 2,-1.2 -2,-0.6 4,-0.2 -0.025 49.6 108.6 116.4 -28.4 7.9 19.6 -1.9 50 1050 A I S S- 0 0 176 1,-0.2 -1,-0.2 2,-0.1 0, 0.0 -0.694 107.9 -9.0 -85.7 96.3 9.6 18.1 1.2 51 1051 A G S S- 0 0 94 -2,-1.2 2,-0.3 -3,-0.1 -1,-0.2 0.250 138.5 -37.8 99.5 -11.2 13.1 19.5 0.8 52 1052 A G S S- 0 0 39 2,-0.0 -3,-2.8 -3,-0.0 2,-0.3 -0.857 71.3 -81.3 143.2 175.9 12.4 20.9 -2.6 53 1053 A F E -F 48 0A 129 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.865 23.0-148.8-118.4 156.2 10.5 20.0 -5.8 54 1054 A I E -F 47 0A 80 -7,-2.5 -7,-2.7 -2,-0.3 2,-0.4 -0.949 18.7-131.2-120.9 136.3 11.3 17.9 -8.8 55 1055 A K E +F 46 0A 138 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.767 33.4 166.1 -89.8 133.9 10.0 18.6 -12.3 56 1056 A V E -F 45 0A 5 -11,-2.5 -11,-2.5 -2,-0.4 2,-0.5 -0.853 37.5-106.1-134.9 169.1 8.4 15.8 -14.3 57 1057 A R E -FG 44 77A 44 20,-2.9 20,-2.5 -2,-0.3 2,-0.6 -0.906 28.7-143.0-102.5 128.9 6.2 15.6 -17.4 58 1058 A Q E -FG 43 76A 27 -15,-3.1 -15,-1.1 -2,-0.5 2,-0.5 -0.824 18.3-177.7 -95.6 118.5 2.5 14.9 -16.9 59 1059 A Y E -FG 42 75A 11 16,-2.4 16,-2.8 -2,-0.6 3,-0.3 -0.962 13.4-151.0-112.3 128.6 0.9 12.6 -19.5 60 1060 A D E + 0 0 77 -19,-0.6 14,-0.2 -2,-0.5 -19,-0.1 -0.591 66.1 16.7 -97.8 157.9 -2.9 12.0 -19.2 61 1061 A Q E S+ 0 0 168 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.862 76.2 163.7 51.3 52.0 -5.0 9.0 -20.2 62 1062 A I E - G 0 73A 10 11,-2.6 11,-2.0 -3,-0.3 2,-0.4 -0.810 35.5-127.0 -98.1 135.1 -2.1 6.5 -20.6 63 1063 A L E + G 0 72A 101 -2,-0.4 -47,-0.5 9,-0.2 2,-0.3 -0.693 33.1 173.7 -84.0 134.6 -2.9 2.8 -20.8 64 1064 A I E -BG 15 71A 1 7,-2.8 7,-2.4 -2,-0.4 2,-0.6 -0.979 26.6-147.9-138.2 146.2 -0.9 0.6 -18.4 65 1065 A E E -BG 14 70A 49 -51,-2.2 -51,-2.3 -2,-0.3 2,-0.7 -0.976 18.7-167.1-117.2 114.6 -1.1 -3.1 -17.5 66 1066 A I E > S-BG 13 69A 2 3,-2.9 3,-1.9 -2,-0.6 -53,-0.2 -0.909 72.2 -30.3-110.9 106.8 -0.2 -3.6 -13.9 67 1067 A C T 3 S- 0 0 58 -55,-2.2 -1,-0.2 -2,-0.7 -54,-0.1 0.868 129.3 -41.6 52.2 42.5 0.4 -7.1 -13.0 68 1068 A G T 3 S+ 0 0 54 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.270 117.9 103.8 96.4 -10.6 -2.1 -8.3 -15.7 69 1069 A H E < - G 0 66A 96 -3,-1.9 -3,-2.9 2,-0.0 2,-0.2 -0.906 63.1-136.6-112.3 129.0 -4.8 -5.8 -15.1 70 1070 A K E + G 0 65A 144 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.538 28.2 164.6 -87.0 149.2 -5.3 -2.9 -17.4 71 1071 A A E - G 0 64A 9 -7,-2.4 -7,-2.8 -2,-0.2 2,-0.4 -0.981 25.3-141.6-153.3 157.4 -6.0 0.7 -16.4 72 1072 A I E + G 0 63A 85 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.981 43.8 107.6-121.8 135.4 -5.9 4.2 -17.9 73 1073 A G E - G 0 62A 13 -11,-2.0 -11,-2.6 -2,-0.4 2,-0.3 -0.989 63.1 -41.6-179.2-169.3 -4.7 7.2 -16.0 74 1074 A T E - 0 0 41 -2,-0.3 2,-0.5 -13,-0.2 -43,-0.4 -0.546 43.8-170.1 -81.3 133.6 -2.1 9.9 -15.5 75 1075 A V E - G 0 59A 0 -16,-2.8 -16,-2.4 -2,-0.3 2,-0.4 -0.993 9.8-152.0-124.6 125.4 1.6 9.0 -15.7 76 1076 A L E -dG 32 58A 2 -45,-2.5 -43,-2.8 -2,-0.5 2,-0.5 -0.812 12.3-159.5 -93.7 137.8 4.3 11.3 -14.6 77 1077 A V E +dG 33 57A 1 -20,-2.5 -20,-2.9 -2,-0.4 -43,-0.2 -0.975 38.1 86.7-123.5 128.2 7.7 10.8 -16.4 78 1078 A G S S- 0 0 6 -45,-2.3 2,-2.2 -2,-0.5 -22,-0.1 -0.984 81.2 -29.3 168.7-167.6 10.9 12.1 -15.0 79 1079 A P + 0 0 102 0, 0.0 -45,-0.1 0, 0.0 -2,-0.0 -0.326 66.1 154.7 -81.0 65.5 13.9 11.4 -12.7 80 1080 A T - 0 0 28 -2,-2.2 -45,-0.1 1,-0.1 3,-0.1 -0.624 44.4-138.1 -88.2 141.6 12.4 9.2 -9.9 81 1081 A P S S+ 0 0 137 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.779 91.4 23.9 -71.4 -24.0 14.7 6.9 -8.0 82 1082 A V S S- 0 0 45 -50,-0.1 2,-0.4 -59,-0.0 -50,-0.1 -0.992 88.5-110.6-138.4 141.0 12.1 4.1 -8.1 83 1083 A N - 0 0 17 -2,-0.3 -60,-2.8 -62,-0.2 2,-0.5 -0.659 44.1-160.4 -70.6 125.5 9.3 3.5 -10.6 84 1084 A I E -cE 23 32A 23 -52,-2.9 -52,-1.6 -2,-0.4 2,-0.7 -0.949 23.8-160.1-121.8 124.1 6.2 4.1 -8.5 85 1085 A I E -c 24 0A 0 -62,-3.1 -60,-2.7 -2,-0.5 -57,-0.2 -0.920 32.5-166.1 -94.6 108.8 2.6 3.0 -9.1 86 1086 A G >> - 0 0 0 -2,-0.7 4,-2.3 -62,-0.2 3,-1.3 -0.256 36.4 -83.3 -93.3-177.4 0.7 5.5 -7.0 87 1087 A R H 3> S+ 0 0 118 -59,-3.0 4,-2.5 -62,-0.3 5,-0.3 0.784 118.5 69.6 -60.5 -29.8 -2.9 5.7 -5.7 88 1088 A N H 3> S+ 0 0 38 -59,-1.4 4,-0.8 1,-0.2 -1,-0.3 0.891 113.3 28.6 -57.6 -39.8 -4.2 7.2 -8.9 89 1089 A L H <> S+ 0 0 0 -3,-1.3 4,-2.0 2,-0.2 -2,-0.2 0.773 113.3 63.3 -92.0 -29.6 -3.6 4.0 -10.8 90 1090 A L H <>S+ 0 0 8 -4,-2.3 5,-2.7 1,-0.2 4,-0.4 0.911 106.3 47.9 -56.8 -41.8 -4.0 1.6 -7.8 91 1091 A T H ><5S+ 0 0 92 -4,-2.5 3,-1.5 3,-0.2 -1,-0.2 0.924 106.1 57.1 -64.6 -42.1 -7.6 2.9 -7.6 92 1092 A Q H 3<5S+ 0 0 120 -4,-0.8 -1,-0.2 -5,-0.3 -2,-0.2 0.874 109.8 44.5 -59.9 -37.5 -8.2 2.4 -11.3 93 1093 A I T 3<5S- 0 0 37 -4,-2.0 -1,-0.3 -24,-0.1 -2,-0.2 0.448 117.3-112.8 -84.7 0.0 -7.2 -1.3 -11.0 94 1094 A G T < 5 + 0 0 56 -3,-1.5 2,-0.4 -4,-0.4 -3,-0.2 0.792 55.0 167.8 76.8 28.9 -9.4 -1.8 -7.9 95 1095 A C < + 0 0 57 -5,-2.7 2,-0.3 -6,-0.2 -1,-0.2 -0.622 7.9 177.3 -79.0 128.5 -6.4 -2.4 -5.6 96 1096 A T - 0 0 97 -2,-0.4 2,-0.4 2,-0.0 -5,-0.0 -0.871 31.5-119.2-125.1 158.8 -7.4 -2.2 -1.9 97 1097 A L - 0 0 118 -2,-0.3 2,-0.4 -71,-0.0 -2,-0.0 -0.862 37.6-173.7 -91.6 138.6 -5.6 -2.8 1.4 98 1098 A N 0 0 124 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.996 360.0 360.0-139.7 133.7 -7.1 -5.6 3.4 99 1099 A F 0 0 268 -2,-0.4 -2,-0.0 0, 0.0 0, 0.0 -0.964 360.0 360.0-157.3 360.0 -6.6 -7.0 6.9