==== 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/HYDROLASE INHIBITOR 31-JAN-00 1DY8 . COMPND 2 MOLECULE: PROTEASE/HELICASE NS3 (P70); . SOURCE 2 ORGANISM_SCIENTIFIC: HEPATITIS C VIRUS (ISOLATE 1); . AUTHOR S.DI MARCO,M.RIZZI,C.VOLPARI,M.WALSH,F.NARJES,S.COLARUSSO, . 376 6 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16220.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 144 38.3 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 1.6 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 . 2 0.5 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 . 35 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.4 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 3 0 0 0 0 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 . 8 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 . 2 2 7 1 12 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 2 0 0 0 0 4 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 A 0 0 91 0, 0.0 112,-0.0 0, 0.0 113,-0.0 0.000 360.0 360.0 360.0 134.3 66.6 -35.7 6.5 2 2 A P + 0 0 85 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.244 360.0 66.5 -97.9 -0.1 67.3 -37.3 3.0 3 3 A I S S- 0 0 9 110,-0.1 2,-0.2 141,-0.0 110,-0.1 -0.985 71.4-169.0-111.0 131.9 68.9 -34.2 1.6 4 4 A T + 0 0 85 360,-2.5 360,-1.2 -2,-0.4 2,-0.3 -0.693 7.3 176.1-113.7 172.1 72.3 -33.3 3.2 5 5 A A E -A 363 0A 19 -2,-0.2 2,-0.3 106,-0.2 358,-0.2 -0.879 12.6-168.8-163.2 159.1 74.4 -30.1 2.9 6 6 A Y E -A 362 0A 124 356,-1.0 356,-2.1 -2,-0.3 2,-0.2 -0.945 19.5-129.5-147.3 149.6 77.5 -28.5 4.2 7 7 A S E -A 361 0A 60 -2,-0.3 2,-0.3 354,-0.2 354,-0.2 -0.570 9.8-163.8 -93.6 170.9 78.8 -24.9 3.8 8 8 A Q E -A 360 0A 82 352,-1.8 352,-1.9 -2,-0.2 2,-0.2 -0.902 20.4-138.0-140.1 119.5 82.2 -23.5 2.8 9 9 A Q E -A 359 0A 164 -2,-0.3 350,-0.3 350,-0.3 3,-0.1 -0.558 17.6-174.3 -70.5 148.8 82.9 -19.8 3.6 10 10 A T + 0 0 40 348,-3.4 2,-0.3 1,-0.4 349,-0.2 0.657 60.6 9.6-120.4 -13.2 84.7 -17.9 0.8 11 11 A R - 0 0 47 347,-1.4 -1,-0.4 3,-0.0 2,-0.1 -0.957 58.1-146.4-153.1 167.3 85.4 -14.4 2.2 12 12 A G > - 0 0 41 -2,-0.3 4,-1.6 -3,-0.1 5,-0.1 -0.283 51.5 -64.1-122.2-157.7 85.4 -12.5 5.4 13 13 A L H >> S+ 0 0 134 2,-0.2 4,-3.2 1,-0.2 3,-0.5 0.959 126.2 47.6 -57.5 -63.0 84.8 -8.8 6.3 14 14 A L H 3> S+ 0 0 124 1,-0.3 4,-2.9 2,-0.2 5,-0.3 0.938 116.4 43.8 -49.1 -63.3 87.6 -7.0 4.5 15 15 A G H 3> S+ 0 0 24 2,-0.2 4,-2.7 3,-0.2 -1,-0.3 0.880 116.2 50.3 -39.6 -41.8 87.1 -8.9 1.2 16 16 A C H -eD 94 51A 2 3,-2.6 3,-2.1 -2,-0.8 47,-0.2 -0.983 64.3 -18.0-123.5 137.6 67.2 -22.2 -10.2 49 49 A N T 3 S- 0 0 111 45,-1.8 -1,-0.2 -2,-0.4 3,-0.1 0.870 130.0 -44.4 37.6 43.2 67.3 -22.7 -14.0 50 50 A G T 3 S+ 0 0 38 1,-0.2 37,-2.9 44,-0.1 2,-0.3 0.247 120.0 98.1 98.5 -11.8 70.2 -20.4 -14.6 51 51 A V E < -DF 48 86A 22 -3,-2.1 -3,-2.6 35,-0.2 2,-0.6 -0.847 65.7-136.2-121.8 141.9 69.2 -17.6 -12.2 52 52 A C E -DF 47 85A 1 33,-2.8 33,-1.8 -2,-0.3 2,-0.4 -0.911 30.8-164.4 -95.4 124.5 70.2 -16.8 -8.6 53 53 A W E +DF 46 84A 14 -7,-2.3 -7,-2.6 -2,-0.6 2,-0.3 -0.828 18.6 146.7-120.3 137.2 67.0 -15.9 -6.8 54 54 A T E - F 0 83A 0 29,-2.1 29,-2.3 -2,-0.4 2,-0.3 -0.866 47.1 -62.9-155.8-171.5 66.6 -14.1 -3.4 55 55 A V E >> - F 0 82A 0 -11,-0.5 4,-2.5 -2,-0.3 3,-1.0 -0.660 25.4-146.0 -88.2 137.0 64.5 -11.8 -1.4 56 56 A Y H 3> S+ 0 0 68 25,-1.7 4,-2.0 -2,-0.3 -1,-0.1 0.800 100.9 64.1 -61.7 -40.0 63.9 -8.2 -2.4 57 57 A H H 34 S+ 0 0 49 24,-0.3 -1,-0.2 1,-0.2 25,-0.1 0.759 113.4 35.9 -62.5 -17.3 63.8 -7.2 1.3 58 58 A G H <4 S+ 0 0 4 -3,-1.0 -2,-0.2 2,-0.1 -1,-0.2 0.864 126.0 31.7 -93.3 -56.6 67.4 -8.3 1.4 59 59 A A H >< S- 0 0 0 -4,-2.5 3,-1.9 1,-0.2 -3,-0.2 0.709 81.9-169.1 -80.7 -17.2 69.0 -7.4 -1.9 60 60 A G T 3< - 0 0 22 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.1 -0.447 66.8 -40.9 62.8-133.6 66.9 -4.3 -2.5 61 61 A S T 3 S+ 0 0 93 15,-0.1 -1,-0.2 22,-0.0 12,-0.2 0.048 101.5 137.2-114.8 26.2 67.7 -3.3 -6.1 62 62 A K < - 0 0 74 -3,-1.9 292,-0.1 1,-0.1 11,-0.1 -0.298 53.6-118.2 -83.6 158.1 71.4 -3.9 -6.0 63 63 A T - 0 0 41 9,-0.1 292,-2.7 -2,-0.1 2,-0.4 -0.238 28.3-123.5 -77.6 170.7 73.8 -5.6 -8.3 64 64 A L B -Ij 71 355C 2 7,-1.1 7,-2.6 290,-0.2 292,-0.2 -0.977 29.6-108.0-114.2 131.0 75.7 -8.7 -7.3 65 65 A A + 0 0 1 290,-3.6 292,-0.3 -2,-0.4 -41,-0.2 -0.399 51.5 171.1 -58.1 135.7 79.5 -8.7 -7.4 66 66 A G B > -h 24 0B 1 -43,-1.6 -41,-3.7 3,-0.1 3,-1.3 -0.788 47.4 -87.8-140.9-178.1 80.7 -10.9 -10.3 67 67 A P T 3 S+ 0 0 70 0, 0.0 -43,-0.1 0, 0.0 -2,-0.0 0.745 123.5 34.7 -71.5 -23.9 83.8 -11.8 -12.4 68 68 A K T 3 S- 0 0 207 1,-0.6 -44,-0.1 -45,-0.1 -42,-0.1 -0.154 129.8 -70.6-117.1 36.6 83.5 -9.0 -14.9 69 69 A G S < S- 0 0 19 -3,-1.3 -1,-0.6 -46,-0.1 -44,-0.1 -0.347 88.1 -17.6 94.2 174.7 82.1 -6.2 -12.7 70 70 A P - 0 0 70 0, 0.0 2,-0.6 0, 0.0 -5,-0.2 -0.146 61.0-132.6 -65.4 146.2 78.6 -5.9 -11.1 71 71 A I B -I 64 0C 32 -7,-2.6 -7,-1.1 -48,-0.1 2,-0.3 -0.809 14.8-137.5-105.1 123.6 75.7 -7.9 -12.3 72 72 A T - 0 0 101 -2,-0.6 -9,-0.1 -9,-0.2 -10,-0.1 -0.594 26.8-106.4 -74.8 135.7 72.3 -6.3 -13.0 73 73 A Q - 0 0 21 -2,-0.3 12,-0.3 -12,-0.2 3,-0.1 -0.364 22.3-164.4 -53.0 137.8 69.2 -8.0 -11.8 74 74 A M S S+ 0 0 95 10,-1.1 2,-0.3 1,-0.2 11,-0.2 0.167 82.1 37.2 -97.6 1.8 67.2 -9.4 -14.8 75 75 A Y E +G 84 0A 65 9,-1.1 9,-2.7 2,-0.0 2,-0.4 -0.859 61.1 168.4-156.9 128.6 64.1 -9.7 -12.5 76 76 A T E +G 83 0A 76 -2,-0.3 2,-0.4 7,-0.2 7,-0.2 -0.927 4.4 169.8-146.3 106.6 63.0 -7.3 -9.8 77 77 A N E > -G 82 0A 49 5,-2.4 5,-1.7 -2,-0.4 4,-0.5 -0.847 11.4-173.5-133.3 96.2 59.5 -7.8 -8.4 78 78 A V T 5S+ 0 0 84 -2,-0.4 3,-0.5 1,-0.2 -1,-0.1 0.820 82.5 48.2 -59.7 -41.0 58.8 -5.7 -5.3 79 79 A D T 5S+ 0 0 155 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.899 113.9 43.9 -71.8 -48.8 55.4 -7.2 -4.4 80 80 A Q T 5S- 0 0 42 2,-0.1 -1,-0.2 94,-0.1 -2,-0.2 0.405 107.0-129.1 -74.0 0.5 56.3 -10.8 -4.7 81 81 A D T 5 + 0 0 8 -3,-0.5 -25,-1.7 -4,-0.5 2,-0.4 0.768 64.0 133.3 59.7 29.7 59.5 -9.9 -2.7 82 82 A L E < +FG 55 77A 0 -5,-1.7 -5,-2.4 -27,-0.3 2,-0.3 -0.923 30.9 175.1-116.8 132.2 61.6 -11.7 -5.4 83 83 A V E -FG 54 76A 0 -29,-2.3 -29,-2.1 -2,-0.4 2,-0.3 -0.950 8.9-163.6-127.6 159.6 64.8 -10.6 -7.3 84 84 A G E -FG 53 75A 0 -9,-2.7 -10,-1.1 -2,-0.3 -9,-1.1 -0.989 9.7-172.5-139.5 141.7 67.0 -12.5 -9.8 85 85 A W E -F 52 0A 1 -33,-1.8 -33,-2.8 -2,-0.3 -12,-0.2 -0.981 44.9 -96.3-125.1 140.4 70.5 -12.1 -11.3 86 86 A P E -F 51 0A 62 0, 0.0 -35,-0.2 0, 0.0 -36,-0.1 -0.393 55.5-108.9 -42.6 123.8 71.9 -14.3 -14.2 87 87 A A - 0 0 28 -37,-2.9 3,-0.1 -39,-0.1 6,-0.0 -0.616 30.2-120.1 -61.0 132.3 73.8 -16.9 -12.2 88 88 A P > - 0 0 10 0, 0.0 3,-1.3 0, 0.0 2,-0.2 -0.209 44.8 -83.2 -61.9 162.9 77.6 -16.5 -12.5 89 89 A P T 3 S+ 0 0 108 0, 0.0 -60,-0.6 0, 0.0 3,-0.1 -0.578 115.4 43.3 -76.0 141.9 79.3 -19.5 -14.0 90 90 A G T 3 S+ 0 0 45 1,-0.4 -59,-0.4 -2,-0.2 2,-0.1 -0.100 79.5 124.0 113.7 -34.4 80.1 -22.2 -11.4 91 91 A A < - 0 0 19 -3,-1.3 2,-0.9 -61,-0.2 -1,-0.4 -0.410 63.9-128.8 -69.7 132.4 76.7 -22.1 -9.7 92 92 A R - 0 0 99 -61,-2.1 2,-0.4 -2,-0.1 -45,-0.3 -0.728 25.3-145.3 -84.6 109.1 74.9 -25.4 -9.6 93 93 A S - 0 0 63 -2,-0.9 -45,-0.2 -45,-0.1 2,-0.1 -0.611 11.6-149.8 -76.8 126.9 71.5 -24.7 -10.9 94 94 A M B -e 48 0A 16 -47,-3.2 -45,-1.8 -2,-0.4 55,-0.1 -0.456 14.4-112.4 -89.1 176.5 68.6 -26.7 -9.4 95 95 A T - 0 0 63 53,-0.2 55,-1.7 -47,-0.2 2,-0.1 -0.869 27.4-107.6-121.2 137.0 65.4 -27.7 -11.0 96 96 A P B -k 150 0D 37 0, 0.0 2,-0.3 0, 0.0 55,-0.2 -0.348 36.1-127.0 -59.1 123.3 61.8 -26.6 -10.1 97 97 A a + 0 0 8 53,-3.5 75,-0.1 1,-0.1 51,-0.0 -0.580 38.0 162.6 -78.9 136.3 59.9 -29.3 -8.3 98 98 A T + 0 0 122 -2,-0.3 -1,-0.1 2,-0.0 53,-0.0 0.489 48.2 98.3-126.8 -10.2 56.6 -30.2 -9.9 99 99 A C S S- 0 0 104 1,-0.1 -2,-0.0 0, 0.0 -1,-0.0 0.869 86.9-126.5 -57.1 -44.8 55.8 -33.6 -8.3 100 100 A G + 0 0 49 1,-0.1 -1,-0.1 204,-0.0 51,-0.0 0.555 41.2 174.7 114.6 17.0 53.6 -31.9 -5.7 101 101 A S - 0 0 14 1,-0.1 -1,-0.1 2,-0.1 3,-0.0 0.018 27.1-157.6 -59.6 166.2 55.1 -33.2 -2.4 102 102 A S S S+ 0 0 8 1,-0.1 16,-2.6 15,-0.1 2,-0.8 0.503 75.6 80.3-125.8 -18.2 53.9 -32.0 1.0 103 103 A D E +L 117 0D 29 14,-0.2 2,-0.2 188,-0.0 14,-0.2 -0.842 66.1 177.2 -89.9 109.2 57.0 -32.9 2.9 104 104 A L E -L 116 0D 1 12,-3.4 12,-3.7 -2,-0.8 2,-0.4 -0.684 21.3-144.3-117.6 159.6 59.5 -30.1 2.2 105 105 A Y E -LM 115 144D 18 39,-2.0 39,-2.6 10,-0.3 2,-0.5 -0.998 8.2-149.4-128.7 121.1 63.0 -29.4 3.6 106 106 A L E -LM 114 143D 0 8,-2.5 8,-2.6 -2,-0.4 2,-0.6 -0.845 8.2-149.1 -86.9 128.6 64.3 -25.9 4.3 107 107 A V E -L 113 0D 0 35,-2.0 6,-0.2 -2,-0.5 47,-0.1 -0.895 18.4-156.8-100.1 118.4 68.0 -25.4 3.9 108 108 A T > - 0 0 0 4,-2.3 3,-1.7 -2,-0.6 27,-0.1 -0.372 31.9-100.0 -93.4 173.6 69.4 -22.8 6.3 109 109 A R T 3 S+ 0 0 39 1,-0.3 26,-0.1 25,-0.2 -1,-0.1 0.791 123.1 54.8 -62.4 -27.1 72.5 -20.6 6.2 110 110 A H T 3 S- 0 0 101 24,-0.3 -1,-0.3 2,-0.1 -103,-0.1 -0.069 122.0-106.4 -91.3 11.2 74.3 -23.0 8.6 111 111 A A < + 0 0 14 -3,-1.7 2,-0.3 1,-0.2 -106,-0.2 0.578 69.0 146.1 66.3 25.0 73.6 -25.9 6.2 112 112 A D - 0 0 69 -108,-0.1 -4,-2.3 -106,-0.0 2,-0.6 -0.710 40.6-145.8 -74.1 144.0 70.9 -27.6 8.3 113 113 A V E -L 107 0D 21 -2,-0.3 -6,-0.2 -6,-0.2 -110,-0.1 -0.921 25.2-175.4-108.8 105.7 68.1 -29.4 6.4 114 114 A I E -L 106 0D 1 -8,-2.6 -8,-2.5 -2,-0.6 2,-0.3 -0.805 25.5-107.5-114.9 144.4 64.9 -29.1 8.4 115 115 A P E -L 105 0D 23 0, 0.0 12,-1.3 0, 0.0 13,-0.5 -0.447 32.3-176.0 -73.3 127.3 61.4 -30.6 7.9 116 116 A V E -LN 104 126D 0 -12,-3.7 -12,-3.4 -2,-0.3 2,-0.6 -0.972 18.5-145.3-124.6 139.8 58.5 -28.4 6.7 117 117 A R E -LN 103 125D 2 8,-2.8 8,-2.8 -2,-0.4 2,-0.4 -0.899 26.3-128.7 -97.5 115.4 54.9 -29.5 6.2 118 118 A R E + N 0 124D 52 -16,-2.6 6,-0.3 -2,-0.6 3,-0.1 -0.573 34.5 168.6 -71.6 128.2 53.4 -27.6 3.3 119 119 A R - 0 0 67 4,-1.3 2,-0.3 -2,-0.4 5,-0.2 0.618 61.9 -4.9-108.9 -25.1 50.1 -25.9 4.3 120 120 A G S S- 0 0 33 3,-1.5 3,-0.5 1,-0.0 -1,-0.2 -0.862 91.1 -73.4-154.1-170.6 49.3 -23.5 1.4 121 121 A D S S+ 0 0 131 -2,-0.3 -3,-0.0 1,-0.3 -1,-0.0 0.852 132.8 15.0 -61.6 -34.9 50.9 -22.3 -1.9 122 122 A S S S+ 0 0 43 49,-0.1 47,-2.3 48,-0.1 2,-0.3 0.022 115.4 80.8-129.5 11.1 53.3 -20.2 0.0 123 123 A R E + O 0 168D 91 -3,-0.5 -3,-1.5 45,-0.2 -4,-1.3 -0.918 41.6 166.9-122.5 153.9 53.1 -21.5 3.6 124 124 A G E -NO 118 167D 0 43,-1.4 43,-2.5 -2,-0.3 2,-0.4 -0.951 25.9-131.3-150.6 147.5 54.6 -24.5 5.5 125 125 A S E -NO 117 166D 10 -8,-2.8 -8,-2.8 -2,-0.3 2,-0.8 -0.868 24.7-114.2-101.2 145.0 54.8 -25.3 9.2 126 126 A L E -N 116 0D 9 39,-1.5 -10,-0.2 -2,-0.4 -2,-0.0 -0.583 14.0-151.1 -67.5 115.0 57.9 -26.4 11.0 127 127 A L E S+ 0 0 19 -12,-1.3 -1,-0.2 -2,-0.8 -11,-0.1 0.896 96.4 32.0 -51.6 -35.6 57.4 -30.1 12.2 128 128 A S E S- 0 0 63 -13,-0.5 -1,-0.2 -3,-0.1 195,-0.0 -0.965 96.4-125.7-123.1 120.6 59.8 -29.0 15.0 129 129 A P E - 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