==== 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 COMPLEX (HYDROLASE/PEPTIDE) 05-APR-97 1NS3 . COMPND 2 MOLECULE: NS3 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS; . AUTHOR Y.YAN,S.MUNSHI,Z.CHEN . 382 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15576.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 282 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 140 36.6 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 . 5 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 2.1 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 . 1 0.3 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 . 43 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 9 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 0 PARALLEL BRIDGES PER LADDER . 3 3 7 2 10 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 1 0 0 1 3 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 3 A I 0 0 53 0, 0.0 2,-0.3 0, 0.0 110,-0.1 0.000 360.0 360.0 360.0 165.0 38.5 54.4 19.4 2 4 A T + 0 0 88 369,-1.7 369,-2.4 108,-0.1 2,-0.3 -0.968 360.0 177.2-143.2 155.6 35.3 54.9 17.3 3 5 A A E -A 370 0A 17 106,-0.6 2,-0.3 -2,-0.3 367,-0.2 -0.983 12.3-148.2-155.9 159.6 31.6 54.6 18.1 4 6 A Y E -A 369 0A 126 365,-1.9 365,-2.3 -2,-0.3 105,-0.2 -0.985 16.9-120.4-139.5 148.2 28.2 55.1 16.5 5 7 A S E -A 368 0A 44 -2,-0.3 2,-0.3 103,-0.3 363,-0.2 -0.432 21.3-173.4 -80.2 159.1 24.7 56.2 17.5 6 8 A Q E -A 367 0A 62 361,-1.7 361,-2.2 -2,-0.1 2,-0.1 -0.777 16.5-143.0-159.2 101.7 21.6 54.1 17.2 7 9 A Q E +A 366 0A 72 359,-0.3 359,-0.3 -2,-0.3 3,-0.1 -0.439 20.2 175.4 -66.7 137.7 18.1 55.4 18.0 8 10 A T + 0 0 39 357,-2.8 2,-0.3 1,-0.3 358,-0.2 0.495 61.0 25.4-122.3 -9.2 15.9 52.9 19.7 9 11 A R - 0 0 41 356,-1.5 -1,-0.3 4,-0.0 2,-0.2 -0.982 59.3-146.5-151.2 160.6 12.8 54.9 20.4 10 12 A G >> - 0 0 31 -2,-0.3 4,-1.9 -3,-0.1 3,-0.9 -0.507 49.9 -79.1-114.6-173.2 10.8 57.9 19.2 11 13 A L H 3> S+ 0 0 48 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.907 125.6 55.6 -58.4 -43.0 8.8 60.4 21.3 12 14 A L H 3> S+ 0 0 91 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.698 111.6 43.0 -62.3 -26.3 5.7 58.1 21.6 13 15 A G H <> S+ 0 0 17 -3,-0.9 4,-3.0 2,-0.2 -1,-0.2 0.807 110.4 53.6 -90.5 -35.3 7.7 55.2 23.1 14 16 A C H X S+ 0 0 12 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.994 113.4 47.9 -58.4 -51.3 9.7 57.4 25.5 15 17 A I H >X S+ 0 0 55 -4,-2.6 4,-1.5 1,-0.2 3,-1.2 0.913 114.8 41.4 -50.8 -63.1 6.3 58.7 26.6 16 18 A I H 3X S+ 0 0 86 -4,-1.6 4,-2.0 1,-0.3 3,-0.4 0.882 116.8 49.1 -56.0 -43.8 4.6 55.3 27.1 17 19 A T H 3X S+ 0 0 9 -4,-3.0 4,-0.6 1,-0.2 -1,-0.3 0.674 106.5 58.5 -72.2 -15.0 7.7 53.8 28.6 18 20 A S H << S+ 0 0 15 -4,-1.6 343,-1.9 -3,-1.2 -1,-0.2 0.829 112.3 38.3 -80.7 -33.2 8.0 56.8 31.0 19 21 A L H < S+ 0 0 124 -4,-1.5 -2,-0.2 -3,-0.4 -3,-0.1 0.762 120.2 42.5 -88.5 -30.9 4.5 56.2 32.4 20 22 A T H < S- 0 0 80 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.1 0.667 91.2-146.5 -90.6 -14.1 4.5 52.4 32.6 21 23 A G < + 0 0 3 -4,-0.6 43,-1.9 -5,-0.3 2,-0.7 0.328 60.0 116.7 70.1 -11.9 8.0 52.3 33.9 22 24 A R B -h 64 0B 100 41,-0.3 2,-0.8 -6,-0.2 -1,-0.1 -0.815 47.7-164.2-103.9 116.4 8.7 49.0 32.0 23 25 A D - 0 0 10 41,-1.1 2,-0.2 -2,-0.7 44,-0.1 -0.796 4.3-174.7 -93.2 105.3 11.3 48.9 29.2 24 26 A K + 0 0 146 -2,-0.8 2,-0.4 40,-0.1 -1,-0.1 -0.135 47.6 110.0 -93.3 36.7 10.7 45.8 27.2 25 27 A N S S- 0 0 80 -2,-0.2 2,-0.3 0, 0.0 -2,-0.1 -0.904 73.1-110.2-119.6 149.0 13.8 46.3 25.0 26 28 A Q - 0 0 150 -2,-0.4 2,-0.3 1,-0.0 62,-0.1 -0.495 33.4-138.5 -70.3 127.4 17.1 44.5 24.7 27 29 A V + 0 0 29 60,-0.5 62,-0.3 -2,-0.3 2,-0.3 -0.700 31.8 165.5 -87.9 145.5 19.9 46.7 26.0 28 30 A E + 0 0 88 -2,-0.3 340,-0.2 60,-0.1 2,-0.0 -0.939 35.6 38.1-150.6 167.2 23.1 46.7 24.0 29 31 A G S S- 0 0 0 -2,-0.3 61,-1.2 1,-0.1 340,-0.2 -0.286 80.5-100.7 78.2-170.7 26.3 48.9 23.7 30 32 A E S S+ 0 0 21 338,-1.0 15,-2.0 1,-0.3 2,-0.5 0.662 103.1 48.0-119.8 -36.3 28.0 50.3 26.8 31 33 A V E S-BC 44 368A 0 337,-1.0 337,-1.8 13,-0.2 -1,-0.3 -0.952 71.9-165.5-111.7 123.7 26.9 53.9 26.9 32 34 A Q E -BC 43 367A 2 11,-2.6 11,-2.2 -2,-0.5 2,-0.6 -0.694 19.1-129.9-103.8 158.6 23.1 54.5 26.4 33 35 A V E -BC 42 366A 16 333,-2.2 332,-3.1 -2,-0.2 333,-1.4 -0.970 35.1-172.0-111.4 119.2 21.4 57.8 25.6 34 36 A V E -BC 41 364A 2 7,-1.9 7,-1.3 -2,-0.6 2,-0.3 -0.647 7.3-159.0-110.0 168.7 18.6 58.4 28.0 35 37 A S E -BC 40 363A 5 328,-2.2 328,-2.1 -2,-0.2 5,-0.2 -0.984 13.1-173.0-149.5 159.2 15.7 60.8 28.3 36 38 A T - 0 0 12 3,-2.7 3,-0.5 -2,-0.3 326,-0.1 -0.657 54.6 -82.9-130.5-170.8 13.2 62.4 30.7 37 39 A A S S+ 0 0 100 1,-0.2 3,-0.1 -2,-0.2 325,-0.0 0.729 128.0 25.0 -74.3 -24.5 10.4 64.8 29.8 38 40 A T S S+ 0 0 130 1,-0.1 2,-0.3 180,-0.0 -1,-0.2 0.192 123.4 34.5-124.2 18.4 12.6 67.8 29.8 39 41 A Q - 0 0 65 -3,-0.5 -3,-2.7 2,-0.0 2,-0.4 -0.986 45.8-159.8-168.8 156.8 16.0 66.5 29.0 40 42 A S E +B 35 0A 10 -2,-0.3 2,-0.2 -5,-0.2 -5,-0.2 -0.994 29.7 138.8-143.3 135.8 18.3 64.0 27.3 41 43 A F E -B 34 0A 2 -7,-1.3 -7,-1.9 -2,-0.4 2,-0.2 -0.745 45.8 -83.1-152.7-163.8 21.9 63.1 28.2 42 44 A L E -B 33 0A 0 95,-2.0 11,-0.4 -9,-0.2 2,-0.3 -0.708 24.9-167.2-118.1 168.7 24.0 60.0 28.4 43 45 A A E -B 32 0A 1 -11,-2.2 -11,-2.6 -2,-0.2 2,-0.3 -0.970 10.2-161.0-152.2 138.0 24.5 57.2 30.9 44 46 A T E -BD 31 51A 0 7,-1.9 7,-2.7 -2,-0.3 2,-0.8 -0.945 17.7-124.7-129.4 147.9 27.3 54.6 30.9 45 47 A C E + D 0 50A 0 -15,-2.0 47,-1.8 -2,-0.3 2,-0.4 -0.830 33.0 165.9 -98.2 106.5 27.8 51.1 32.5 46 48 A V E > S-eD 92 49A 0 3,-1.5 3,-1.4 -2,-0.8 47,-0.1 -0.956 72.6 -4.0-117.2 130.3 31.0 50.8 34.6 47 49 A N T 3 S- 0 0 54 45,-1.1 -1,-0.2 -2,-0.4 38,-0.1 0.815 129.3 -56.2 56.9 39.5 31.2 47.7 37.0 48 50 A G T 3 S+ 0 0 24 44,-0.2 37,-2.7 -3,-0.2 2,-0.4 0.588 116.0 104.2 73.1 12.9 27.7 46.4 36.3 49 51 A V E < S-DF 46 84A 0 -3,-1.4 -3,-1.5 35,-0.3 2,-1.0 -0.992 70.9-127.2-133.9 127.8 26.0 49.7 37.2 50 52 A C E -DF 45 83A 4 33,-2.4 33,-1.4 -2,-0.4 -5,-0.2 -0.582 32.9-168.4 -71.6 97.4 24.4 52.4 34.9 51 53 A W E +DF 44 82A 0 -7,-2.7 -7,-1.9 -2,-1.0 2,-0.3 -0.599 16.8 153.8 -88.4 150.4 26.0 55.7 36.0 52 54 A T E - F 0 81A 0 29,-2.0 29,-1.5 -9,-0.2 2,-0.3 -0.805 46.0 -76.6-153.1-171.3 24.7 59.1 34.8 53 55 A V E >>> - F 0 80A 0 -11,-0.4 4,-1.7 -2,-0.3 3,-1.3 -0.792 26.0-133.0-102.4 149.6 24.8 62.6 36.2 54 56 A Y H 3>5S+ 0 0 71 25,-1.9 4,-1.1 -2,-0.3 26,-0.1 0.850 103.3 62.0 -67.4 -36.3 22.6 63.9 39.0 55 57 A H H 345S+ 0 0 83 24,-0.3 -1,-0.3 2,-0.1 25,-0.1 0.495 114.7 35.9 -69.8 -2.7 21.6 67.1 37.2 56 58 A G H <45S+ 0 0 11 -3,-1.3 -2,-0.2 2,-0.1 -1,-0.1 0.705 129.7 24.9-108.2 -70.1 20.0 65.0 34.5 57 59 A A H ><5S+ 0 0 1 -4,-1.7 3,-1.6 1,-0.2 2,-0.5 0.876 79.6 178.7 -64.7 -41.6 18.4 61.9 36.1 58 60 A G T 3<< - 0 0 16 -4,-1.1 -1,-0.2 -5,-0.5 -2,-0.1 -0.628 69.0 -36.9 73.1-118.2 18.0 63.5 39.5 59 61 A S T 3 S+ 0 0 92 -2,-0.5 12,-0.3 22,-0.1 -1,-0.2 0.146 99.4 130.3-125.9 16.9 16.3 60.8 41.6 60 62 A K < - 0 0 59 -3,-1.6 301,-0.1 1,-0.1 2,-0.1 -0.225 58.3-111.6 -70.4 160.6 14.0 59.2 39.0 61 63 A T - 0 0 32 299,-0.2 301,-3.3 9,-0.1 2,-0.5 -0.427 25.8-119.4 -84.6 167.8 13.8 55.5 38.3 62 64 A L B -Ij 69 362C 1 7,-1.8 7,-3.1 299,-0.2 301,-0.2 -0.957 30.8-114.8-110.8 122.4 15.1 54.0 35.1 63 65 A A + 0 0 2 299,-1.9 -41,-0.3 -2,-0.5 301,-0.2 -0.330 49.1 176.2 -55.6 134.7 12.4 52.2 33.2 64 66 A G B -h 22 0B 1 -43,-1.9 -41,-1.1 3,-0.3 3,-0.3 -0.846 43.1 -88.6-138.3 174.6 13.3 48.5 33.2 65 67 A P S S+ 0 0 49 0, 0.0 -43,-0.1 0, 0.0 -2,-0.1 0.748 124.0 30.9 -56.8 -31.2 12.1 45.0 32.1 66 68 A K S S- 0 0 194 1,-0.5 -44,-0.1 -45,-0.1 -42,-0.1 0.575 135.1 -63.6-105.5 -7.7 10.1 44.2 35.2 67 69 A G S S- 0 0 17 -3,-0.3 -1,-0.5 -46,-0.3 -3,-0.3 -0.889 88.0 -24.5 150.6-172.5 9.1 47.7 36.1 68 70 A P - 0 0 69 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.353 59.3-133.1 -68.2 143.8 11.1 50.9 37.0 69 71 A I B -I 62 0C 36 -7,-3.1 -7,-1.8 -48,-0.1 2,-0.3 -0.774 18.6-133.9 -95.0 137.1 14.5 50.4 38.6 70 72 A T - 0 0 108 -2,-0.4 14,-0.5 -9,-0.2 -9,-0.1 -0.657 34.7 -86.0 -92.6 147.2 15.3 52.4 41.8 71 73 A Q - 0 0 28 -12,-0.3 12,-0.2 -2,-0.3 -1,-0.1 -0.283 29.6-166.6 -54.8 130.1 18.6 54.3 42.3 72 74 A M S S+ 0 0 96 10,-2.5 2,-0.2 1,-0.1 11,-0.2 0.865 77.7 16.5 -82.9 -33.7 21.3 52.2 43.7 73 75 A Y E -G 82 0A 43 9,-1.5 9,-1.0 -3,-0.0 -1,-0.1 -0.753 55.5-177.2-135.0 167.9 23.4 55.3 44.4 74 76 A T E +G 81 0A 67 -2,-0.2 2,-2.0 7,-0.2 7,-0.2 -0.140 5.2 173.9-168.4 72.0 22.9 59.1 44.6 75 77 A N E >>> +G 80 0A 46 5,-0.9 3,-2.0 1,-0.2 4,-1.5 -0.404 7.8 175.1 -83.7 69.8 25.9 61.5 45.3 76 78 A V T 345S+ 0 0 83 -2,-2.0 3,-0.3 1,-0.3 -1,-0.2 0.806 79.6 50.2 -42.7 -40.4 24.1 64.8 44.9 77 79 A D T 345S+ 0 0 154 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.790 115.5 42.4 -74.3 -23.0 27.3 66.7 45.9 78 80 A Q T <45S- 0 0 53 -3,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.521 108.8-125.6 -95.5 -8.2 29.3 64.7 43.4 79 81 A D T <5 + 0 0 29 -4,-1.5 -25,-1.9 -3,-0.3 2,-0.3 0.759 66.9 133.5 66.2 29.6 26.6 65.0 40.7 80 82 A L E < +FG 53 75A 1 -5,-1.3 -5,-0.9 -27,-0.3 2,-0.3 -0.854 28.1 169.6-114.4 148.9 26.6 61.2 40.4 81 83 A V E -FG 52 74A 0 -29,-1.5 -29,-2.0 -2,-0.3 2,-0.3 -0.971 8.9-173.0-152.0 148.4 23.7 58.8 40.3 82 84 A G E -FG 51 73A 0 -9,-1.0 -10,-2.5 -2,-0.3 -9,-1.5 -1.000 15.0-160.8-154.0 153.8 23.5 55.1 39.4 83 85 A W E -F 50 0A 1 -33,-1.4 -33,-2.4 -2,-0.3 -12,-0.1 -0.966 41.3 -96.9-130.4 148.4 21.2 52.1 38.8 84 86 A Q E -F 49 0A 91 -14,-0.5 -35,-0.3 -2,-0.3 -36,-0.1 -0.420 56.1 -99.3 -61.8 134.8 22.0 48.4 38.9 85 87 A A - 0 0 21 -37,-2.7 3,-0.2 -38,-0.1 -1,-0.1 -0.437 37.3-132.3 -64.2 116.1 22.6 47.3 35.3 86 88 A P - 0 0 13 0, 0.0 -1,-0.1 0, 0.0 -38,-0.0 -0.311 59.6 -38.9 -64.7 156.4 19.5 45.7 33.8 87 89 A P S S- 0 0 97 0, 0.0 2,-0.8 0, 0.0 -60,-0.5 0.352 122.4 -16.0 -17.8 117.2 20.0 42.3 31.9 88 90 A G S S+ 0 0 74 -3,-0.2 -60,-0.1 1,-0.2 -3,-0.1 -0.729 70.5 165.6 84.2-110.0 23.2 42.4 29.9 89 91 A A - 0 0 10 -2,-0.8 -1,-0.2 -62,-0.3 -59,-0.1 0.945 45.0-118.7 54.3 90.8 24.4 46.0 29.6 90 92 A R - 0 0 122 -61,-1.2 2,-0.5 1,-0.1 -45,-0.3 -0.372 32.4-145.6 -55.3 135.7 27.9 45.7 28.4 91 93 A S - 0 0 41 -47,-0.1 -45,-0.2 -43,-0.0 -61,-0.1 -0.942 5.4-133.1-120.4 121.3 30.2 47.3 31.0 92 94 A L B -e 46 0A 13 -47,-1.8 -45,-1.1 -2,-0.5 -44,-0.2 -0.329 30.2-122.2 -60.9 144.8 33.4 49.2 30.4 93 95 A T - 0 0 92 53,-0.4 55,-2.0 -47,-0.1 -1,-0.1 -0.695 34.3 -92.6 -92.4 144.3 36.2 48.0 32.7 94 96 A P B -k 148 0D 25 0, 0.0 55,-0.2 0, 0.0 -1,-0.1 -0.043 50.0 -95.5 -48.8 162.8 37.9 50.6 35.0 95 97 A C + 0 0 13 53,-1.0 54,-0.1 52,-0.2 53,-0.1 0.930 41.8 170.2 -51.0 -99.8 41.0 52.3 33.8 96 98 A T + 0 0 125 51,-0.1 3,-0.1 53,-0.0 51,-0.1 0.666 60.9 65.9 74.8 114.3 44.5 51.0 34.6 97 99 A C S S- 0 0 71 1,-0.1 -2,-0.0 48,-0.0 -1,-0.0 -0.040 81.9-135.8 132.2 -23.8 47.2 52.8 32.5 98 100 A G + 0 0 69 1,-0.2 2,-0.6 2,-0.1 -1,-0.1 0.810 38.4 175.8 44.1 43.2 46.9 56.4 33.9 99 101 A S - 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