==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-SEP-11 3U1I . COMPND 2 MOLECULE: SERINE PROTEASE SUBUNIT NS2B; . SOURCE 2 ORGANISM_SCIENTIFIC: DENGUE VIRUS 3; . AUTHOR C.G.NOBLE . 415 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20470.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 149 35.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.7 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 . 50 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 4 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 PARALLEL BRIDGES PER LADDER . 2 4 14 5 2 2 1 0 1 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 . 2 0 0 2 0 0 0 2 0 0 1 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 50 A D 0 0 136 0, 0.0 65,-1.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 148.0 7.8 -3.8 11.2 2 51 A L E -Ab 65 96A 14 93,-1.2 95,-1.4 63,-0.2 2,-0.2 -0.719 360.0-165.6-100.5 141.2 10.6 -4.9 13.7 3 52 A T E -Ab 64 97A 42 61,-3.1 61,-2.5 -2,-0.3 2,-0.4 -0.718 8.8-143.2-119.1 166.1 10.5 -4.6 17.5 4 53 A V E -A 63 0A 6 93,-0.8 2,-0.4 -2,-0.2 59,-0.2 -0.997 13.6-175.3-136.9 127.3 13.2 -4.9 20.2 5 54 A E E -A 62 0A 86 57,-2.4 57,-3.1 -2,-0.4 -2,-0.0 -0.980 29.6-112.7-133.9 127.8 12.8 -6.4 23.7 6 55 A K E +A 61 0A 74 -2,-0.4 55,-0.2 55,-0.2 3,-0.1 -0.163 38.4 164.0 -54.2 136.8 15.4 -6.5 26.5 7 56 A A E - 0 0 27 53,-2.8 2,-0.3 1,-0.5 54,-0.2 0.704 53.5 -23.9-125.6 -43.6 16.7 -10.0 27.4 8 57 A A E -A 60 0A 22 52,-1.6 52,-3.0 128,-0.0 -1,-0.5 -0.968 58.6 -95.8-164.6 171.6 19.9 -9.9 29.4 9 58 A D - 0 0 94 -2,-0.3 2,-1.6 50,-0.2 50,-0.1 -0.678 42.1-105.3 -97.8 156.9 23.0 -7.9 30.4 10 59 A V + 0 0 38 -2,-0.3 2,-0.4 2,-0.0 174,-0.0 -0.628 69.4 139.3 -82.7 85.2 26.4 -8.3 28.8 11 60 A T - 0 0 82 -2,-1.6 2,-0.4 167,-0.0 171,-0.1 -0.996 54.5-126.0-138.6 135.5 28.0 -10.2 31.7 12 61 A W - 0 0 40 -2,-0.4 2,-0.5 168,-0.2 -2,-0.0 -0.674 27.7-142.9 -73.4 120.9 30.4 -13.2 32.0 13 62 A E > - 0 0 90 -2,-0.4 3,-1.0 1,-0.1 -1,-0.0 -0.822 5.4-141.8 -93.6 132.7 28.9 -15.8 34.3 14 63 A E T 3 S+ 0 0 159 -2,-0.5 218,-0.3 1,-0.3 2,-0.2 0.854 92.3 38.4 -61.2 -46.4 31.4 -17.6 36.5 15 64 A E T 3 S+ 0 0 98 216,-0.1 -1,-0.3 219,-0.0 3,-0.1 -0.179 83.9 163.5-104.8 47.1 30.2 -21.2 36.5 16 65 A A < - 0 0 5 -3,-1.0 216,-0.4 -2,-0.2 2,-0.1 -0.296 46.1-103.5 -68.2 141.7 29.1 -21.4 32.9 17 66 A E E -i 147 0B 88 129,-0.5 131,-2.8 214,-0.1 2,-0.4 -0.451 37.4-140.0 -60.6 130.7 28.5 -24.7 31.2 18 67 A Q E +iJ 148 230B 10 212,-2.5 212,-0.6 129,-0.2 2,-0.3 -0.799 36.5 144.1 -97.8 142.6 31.5 -25.5 28.9 19 68 A T E + J 0 229B 38 129,-2.4 2,-0.2 -2,-0.4 131,-0.2 -0.985 17.2 64.2-168.6 161.2 30.8 -27.0 25.5 20 69 A G E - J 0 228B 6 208,-0.6 208,-2.4 -2,-0.3 2,-0.3 -0.609 60.0 -93.5 111.6-170.6 31.9 -27.1 21.8 21 70 A V - 0 0 35 -2,-0.2 2,-0.8 206,-0.2 144,-0.7 -0.968 21.8-121.7-148.0 150.9 34.9 -28.1 19.8 22 71 A S - 0 0 3 202,-0.4 2,-0.2 204,-0.3 204,-0.1 -0.822 34.9-178.0-103.0 95.3 38.0 -26.4 18.4 23 72 A H - 0 0 24 -2,-0.8 130,-1.5 140,-0.2 2,-0.5 -0.600 17.3-154.3 -88.3 150.0 38.1 -26.8 14.6 24 73 A N E +t 153 0C 75 -2,-0.2 2,-0.3 128,-0.2 130,-0.2 -0.896 30.4 163.2-126.2 103.0 40.9 -25.5 12.4 25 74 A L E -t 154 0C 33 128,-1.8 130,-3.1 -2,-0.5 2,-0.5 -0.878 37.9-130.3-127.9 149.4 39.6 -24.9 8.9 26 75 A M E +t 155 0C 85 -2,-0.3 12,-3.4 12,-0.2 2,-0.3 -0.866 39.4 167.6 -97.4 128.2 40.5 -23.1 5.7 27 76 A I E -X 37 0D 0 128,-2.7 2,-0.4 -2,-0.5 10,-0.2 -0.902 30.5-143.3-134.3 159.2 37.7 -20.9 4.3 28 77 A T E -X 36 0D 62 8,-2.1 8,-2.2 -2,-0.3 2,-0.5 -0.954 13.7-151.8-115.8 147.3 37.0 -18.2 1.8 29 78 A V E -X 35 0D 35 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.986 14.9-152.2-112.3 119.4 34.5 -15.5 2.5 30 79 A D > - 0 0 47 4,-2.3 3,-2.6 -2,-0.5 4,-0.0 -0.495 32.8 -95.5 -90.2 170.9 32.9 -14.1 -0.6 31 80 A D T 3 S+ 0 0 104 1,-0.3 13,-0.3 -2,-0.2 81,-0.1 0.758 121.3 58.9 -58.1 -29.0 31.5 -10.6 -1.0 32 81 A D T 3 S- 0 0 27 9,-0.1 -1,-0.3 11,-0.1 10,-0.1 0.422 121.2-103.8 -81.3 1.1 27.9 -11.6 -0.1 33 82 A G S < S+ 0 0 0 -3,-2.6 2,-0.3 1,-0.3 -2,-0.1 0.366 71.7 146.1 95.6 -3.4 29.1 -12.9 3.3 34 83 A T - 0 0 29 -5,-0.1 -4,-2.3 -4,-0.0 2,-0.4 -0.509 36.5-150.6 -70.8 125.7 29.0 -16.6 2.4 35 84 A M E -X 29 0D 8 156,-0.5 2,-0.4 -2,-0.3 -6,-0.2 -0.823 15.3-174.9 -95.3 136.7 31.7 -18.7 4.1 36 85 A R E -X 28 0D 119 -8,-2.2 -8,-2.1 -2,-0.4 2,-0.4 -1.000 26.7-121.1-134.0 132.3 32.9 -21.8 2.3 37 86 A I E -X 27 0D 49 -2,-0.4 -10,-0.3 -10,-0.2 2,-0.2 -0.593 39.2-108.1 -72.8 125.9 35.3 -24.5 3.5 38 87 A K 0 0 99 -12,-3.4 -12,-0.2 -2,-0.4 -1,-0.1 -0.376 360.0 360.0 -58.5 122.6 38.3 -24.7 1.1 39 88 A D 0 0 210 -2,-0.2 -1,-0.2 -3,-0.0 -2,-0.0 0.691 360.0 360.0-106.9 360.0 37.9 -28.0 -0.8 40 !* 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 41 -1 B G 0 0 94 0, 0.0 -9,-0.1 0, 0.0 -8,-0.1 0.000 360.0 360.0 360.0 169.0 25.1 -12.8 -4.4 42 0 B G - 0 0 69 -10,-0.1 2,-0.3 -11,-0.1 0, 0.0 -0.370 360.0-157.3 -68.8 152.1 25.0 -9.0 -4.1 43 1 B S + 0 0 63 -2,-0.1 2,-0.3 67,-0.1 -11,-0.1 -0.923 13.5 172.4-122.3 158.7 27.2 -7.1 -1.7 44 2 B G - 0 0 33 -2,-0.3 66,-2.5 -13,-0.3 2,-0.4 -0.986 17.5-157.4-157.1 156.3 26.8 -3.7 -0.1 45 3 B V E -C 109 0A 89 -2,-0.3 2,-0.4 64,-0.2 64,-0.2 -0.995 9.5-168.8-132.0 140.0 28.3 -1.3 2.4 46 4 B L E +C 108 0A 65 62,-2.9 62,-2.0 -2,-0.4 2,-0.3 -0.986 9.6 171.6-126.3 140.3 26.6 1.6 4.1 47 5 B W E +C 107 0A 201 -2,-0.4 60,-0.2 60,-0.2 -2,-0.0 -0.925 24.7 146.3-154.3 129.9 28.3 4.3 6.3 48 6 B D - 0 0 92 58,-1.0 58,-0.1 -2,-0.3 59,-0.1 0.320 37.1 -61.6-136.1-133.9 26.2 7.3 7.4 49 7 B V - 0 0 104 70,-0.1 69,-0.1 71,-0.0 70,-0.1 -0.914 40.6-110.4-162.4 123.5 25.1 10.1 9.8 50 8 B P - 0 0 98 0, 0.0 69,-0.1 0, 0.0 56,-0.0 -0.172 36.5-114.0 -65.5 147.8 23.6 10.3 13.4 51 9 B S 0 0 85 67,-0.2 0, 0.0 1,-0.2 0, 0.0 -0.236 360.0 360.0 -84.5 165.6 19.9 11.4 14.0 52 10 B P 0 0 183 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 -0.150 360.0 360.0 -52.4 360.0 18.6 14.5 15.8 53 ! 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 54 16 B A 0 0 80 0, 0.0 2,-0.4 0, 0.0 45,-0.1 0.000 360.0 360.0 360.0 73.8 15.2 6.6 20.3 55 17 B E + 0 0 157 43,-0.1 2,-0.3 0, 0.0 0, 0.0 -0.691 360.0 174.3 -97.3 133.9 16.8 5.7 23.7 56 18 B L - 0 0 17 -2,-0.4 26,-0.3 3,-0.0 2,-0.2 -0.966 32.8-112.4-135.2 139.8 17.5 2.1 24.9 57 19 B E - 0 0 138 -2,-0.3 22,-0.2 1,-0.1 23,-0.0 -0.540 45.8 -99.1 -71.1 141.2 19.3 0.7 27.9 58 20 B E S S+ 0 0 112 -2,-0.2 2,-0.3 20,-0.1 22,-0.2 -0.216 78.0 75.6 -56.7 148.1 22.6 -1.1 27.2 59 21 B G E S- D 0 79A 2 20,-2.3 20,-2.9 -50,-0.1 2,-0.4 -0.893 82.2 -41.8 140.1-171.3 22.3 -4.9 27.0 60 22 B V E -AD 8 78A 0 -52,-3.0 -53,-2.8 -2,-0.3 -52,-1.6 -0.824 53.2-167.8-101.9 130.9 21.2 -7.8 24.9 61 23 B Y E -AD 6 77A 6 16,-3.1 16,-2.3 -2,-0.4 2,-0.4 -0.883 22.5-127.8-122.9 145.2 17.9 -7.7 23.0 62 24 B R E -AD 5 76A 26 -57,-3.1 -57,-2.4 -2,-0.3 2,-0.6 -0.729 23.9-142.7 -79.1 135.8 15.5 -10.0 21.2 63 25 B I E -AD 4 75A 0 12,-3.8 11,-2.9 -2,-0.4 12,-1.4 -0.927 27.4-174.0-101.5 121.2 14.6 -8.7 17.7 64 26 B K E -AD 3 73A 41 -61,-2.5 -61,-3.1 -2,-0.6 2,-0.4 -0.829 15.0-149.5-119.3 154.0 11.0 -9.6 17.1 65 27 B Q E -AD 2 72A 93 7,-2.1 7,-1.6 -2,-0.3 -63,-0.2 -0.964 23.6-107.0-128.4 146.3 8.6 -9.2 14.1 66 28 B Q - 0 0 116 -65,-1.3 5,-0.1 -2,-0.4 -1,-0.1 0.063 37.3-179.5 -71.4 173.0 4.8 -8.7 13.9 67 29 B G - 0 0 42 4,-0.0 2,-0.2 2,-0.0 -1,-0.1 0.675 52.7-126.3 -79.1-135.4 2.0 -11.0 13.0 68 30 B I S S+ 0 0 155 3,-0.0 0, 0.0 0, 0.0 0, 0.0 0.678 122.1 36.6 -64.8-177.5 -0.7 -11.7 12.5 69 31 B F S S- 0 0 224 -2,-0.2 2,-0.3 3,-0.0 -3,-0.0 -0.032 127.5 -91.6 86.6 -26.0 -0.5 -14.7 14.9 70 32 B G - 0 0 29 2,-0.0 2,-0.3 0, 0.0 -5,-0.0 -0.869 65.3 -24.3 126.9-156.3 1.8 -12.4 17.0 71 33 B K - 0 0 122 -2,-0.3 2,-0.4 -5,-0.1 -5,-0.2 -0.717 49.1-166.7 -99.6 147.7 5.5 -11.6 17.4 72 34 B T E -D 65 0A 91 -7,-1.6 -7,-2.1 -2,-0.3 2,-0.3 -0.998 25.7-116.3-135.6 133.7 8.3 -13.9 16.5 73 35 B Q E +D 64 0A 16 -2,-0.4 -9,-0.3 -9,-0.2 3,-0.1 -0.549 33.0 170.5 -70.0 126.4 12.0 -13.7 17.4 74 36 B V E - 0 0 37 -11,-2.9 97,-0.3 -2,-0.3 2,-0.3 0.474 61.4 -43.7-110.4 -10.9 14.0 -13.3 14.2 75 37 B G E -D 63 0A 0 -12,-1.4 -12,-3.8 97,-0.1 -1,-0.3 -0.994 55.6 -88.0 170.1-166.8 17.3 -12.6 16.0 76 38 B V E -D 62 0A 0 97,-2.6 11,-0.5 -2,-0.3 2,-0.3 -0.924 27.6-178.6-136.7 148.7 19.3 -10.9 18.6 77 39 B G E -D 61 0A 0 -16,-2.3 -16,-3.1 -2,-0.3 2,-0.4 -0.963 19.9-127.9-147.2 168.7 21.2 -7.6 19.1 78 40 B V E -DE 60 85A 2 7,-2.6 7,-3.3 -2,-0.3 2,-0.6 -0.969 9.7-153.5-123.2 128.0 23.4 -5.6 21.5 79 41 B Q E +DE 59 84A 3 -20,-2.9 -20,-2.3 -2,-0.4 2,-0.3 -0.894 26.4 162.1 -97.7 121.8 22.9 -2.0 22.6 80 42 B K E > - 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