==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CYTOKINE 05-AUG-99 1CQ3 . COMPND 2 MOLECULE: VIRAL CHEMOKINE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: COWPOX VIRUS; . AUTHOR A.CARFI,C.A.SMITH,P.J.SMOLAK,J.MCGREW,D.C.WILEY . 448 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20822.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 291 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 162 36.2 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 1.3 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 . 51 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 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 . 1 1 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 PARALLEL BRIDGES PER LADDER . 2 4 2 2 0 2 4 6 0 0 2 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 0 2 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 1 A S 0 0 122 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 17.1 48.8 36.0 44.8 2 2 A F + 0 0 166 7,-0.1 5,-0.1 8,-0.0 8,-0.1 0.568 360.0 112.3-138.6 -28.9 46.6 35.3 41.9 3 3 A S S >> S- 0 0 57 1,-0.1 4,-1.8 3,-0.1 3,-1.1 -0.258 72.2-121.4 -54.9 148.9 47.0 31.8 40.5 4 4 A S T 34 S+ 0 0 23 1,-0.3 100,-0.3 2,-0.2 -1,-0.1 0.840 112.8 58.7 -61.5 -33.4 43.9 29.7 41.1 5 5 A S T 34 S+ 0 0 22 98,-0.2 99,-1.8 1,-0.2 101,-1.3 0.734 114.6 35.8 -68.9 -21.4 46.1 27.1 42.9 6 6 A S T <4 S+ 0 0 76 -3,-1.1 2,-0.3 1,-0.3 -2,-0.2 0.630 123.6 16.2-106.8 -19.3 47.2 29.8 45.4 7 7 A S S < S- 0 0 45 -4,-1.8 2,-0.3 -5,-0.1 -1,-0.3 -0.994 71.0-108.0-158.5 150.2 44.2 32.0 46.0 8 8 A a - 0 0 53 -2,-0.3 -3,-0.0 95,-0.2 -4,-0.0 -0.580 52.4-107.7 -73.6 135.3 40.4 32.3 45.5 9 9 A T - 0 0 51 -2,-0.3 7,-0.1 1,-0.1 -1,-0.1 -0.278 16.4-155.2 -67.0 152.4 39.7 34.8 42.7 10 10 A E + 0 0 169 -8,-0.1 2,-0.2 2,-0.1 -1,-0.1 0.338 58.6 123.7-103.2 -0.6 38.3 38.2 43.5 11 11 A E > - 0 0 110 1,-0.1 3,-1.0 2,-0.1 -2,-0.1 -0.430 66.8-118.9 -65.0 128.3 36.8 38.2 40.0 12 12 A E T 3 S+ 0 0 173 1,-0.2 3,-0.1 -2,-0.2 -1,-0.1 -0.366 93.1 17.6 -70.2 152.0 33.1 38.8 40.1 13 13 A N T 3 S+ 0 0 71 1,-0.2 101,-1.2 100,-0.1 2,-0.4 0.724 100.6 116.3 58.8 24.6 30.8 36.1 38.6 14 14 A K E < -A 113 0A 66 -3,-1.0 2,-0.4 99,-0.2 99,-0.2 -0.986 43.5-173.1-124.7 132.8 33.7 33.6 38.8 15 15 A H E -A 112 0A 15 97,-3.6 97,-3.0 -2,-0.4 2,-1.9 -0.985 30.3-134.6-133.1 136.5 33.5 30.5 41.1 16 16 A H - 0 0 3 -2,-0.4 168,-2.6 95,-0.3 95,-0.2 -0.578 40.3-166.9 -84.4 76.6 36.0 27.9 42.0 17 17 A M E +B 183 0B 12 -2,-1.9 2,-0.3 166,-0.2 166,-0.2 -0.389 12.8 168.1 -69.9 140.4 33.5 25.0 41.5 18 18 A G E -B 182 0B 0 164,-2.4 164,-2.3 -2,-0.1 2,-0.3 -0.939 28.2-130.5-146.7 167.6 34.4 21.6 42.8 19 19 A I E -B 181 0B 0 62,-0.3 81,-2.3 -2,-0.3 2,-0.4 -0.916 15.2-166.5-120.6 147.9 32.8 18.2 43.5 20 20 A D E -BC 180 99B 0 160,-2.5 160,-2.5 -2,-0.3 2,-0.5 -0.961 4.5-168.6-140.5 118.6 33.1 16.2 46.7 21 21 A V E -BC 179 98B 0 77,-3.2 77,-1.9 -2,-0.4 2,-0.5 -0.930 3.1-168.1-114.3 125.7 32.2 12.5 47.0 22 22 A I E -BC 178 97B 4 156,-3.1 156,-2.1 -2,-0.5 2,-0.4 -0.939 7.0-172.8-113.4 131.6 31.8 10.5 50.2 23 23 A I E -BC 177 96B 2 73,-3.1 73,-2.5 -2,-0.5 2,-0.4 -0.987 7.3-177.8-126.8 130.0 31.5 6.7 50.1 24 24 A K E -BC 176 95B 55 152,-2.7 152,-2.6 -2,-0.4 2,-0.5 -0.963 6.1-175.4-130.2 115.1 30.7 4.4 53.0 25 25 A V E -BC 175 94B 0 69,-2.7 69,-2.3 -2,-0.4 2,-0.6 -0.935 11.6-160.8-113.5 127.8 30.6 0.7 52.4 26 26 A T E -BC 174 93B 20 148,-2.2 147,-2.7 -2,-0.5 148,-2.2 -0.943 23.2-140.0-105.8 117.6 29.6 -1.8 55.1 27 27 A K E -B 172 0B 10 65,-2.9 145,-0.2 -2,-0.6 144,-0.1 -0.358 24.1 -91.7 -77.1 157.8 31.0 -5.3 54.1 28 28 A Q > - 0 0 46 143,-1.1 3,-1.6 1,-0.1 -1,-0.1 -0.230 38.8-107.1 -65.2 156.5 29.1 -8.6 54.6 29 29 A D T 3 S+ 0 0 127 1,-0.3 -1,-0.1 144,-0.0 -2,-0.1 0.906 115.8 41.7 -51.3 -53.4 29.5 -10.6 57.8 30 30 A Q T 3 S+ 0 0 192 140,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.095 81.0 127.9 -87.4 22.8 31.6 -13.4 56.3 31 31 A T S < S- 0 0 27 -3,-1.6 3,-0.1 140,-0.1 140,-0.1 -0.665 71.1-104.8 -78.9 134.2 33.8 -11.2 54.2 32 32 A P - 0 0 105 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.303 43.7 -94.8 -59.0 140.2 37.5 -12.0 54.9 33 33 A T + 0 0 130 2,-0.0 2,-0.2 -3,-0.0 36,-0.1 -0.300 56.7 156.3 -58.4 134.3 39.2 -9.4 57.0 34 34 A N + 0 0 9 34,-0.2 36,-0.1 -3,-0.1 101,-0.0 -0.692 13.5 162.2-163.6 103.8 41.1 -6.8 55.0 35 35 A D + 0 0 100 -2,-0.2 2,-1.4 54,-0.1 54,-0.2 0.149 39.2 121.1-110.8 16.4 41.8 -3.3 56.4 36 36 A K + 0 0 41 99,-0.2 32,-2.2 52,-0.1 33,-0.4 -0.666 43.7 179.6 -84.3 91.7 44.6 -2.5 53.8 37 37 A I + 0 0 8 -2,-1.4 103,-0.3 30,-0.3 30,-0.2 -0.301 53.8 33.8 -87.3 172.1 43.2 0.6 52.2 38 38 A b + 0 0 1 101,-0.2 102,-2.6 2,-0.1 186,-0.3 0.864 65.7 151.8 52.5 41.2 44.7 2.8 49.4 39 39 A Q - 0 0 1 27,-1.9 2,-0.3 -3,-0.3 28,-0.2 0.867 69.3 -15.9 -70.2 -33.5 46.3 -0.3 47.8 40 40 A S E -I 66 0C 40 26,-1.4 26,-2.1 2,-0.0 2,-0.4 -0.951 50.9-156.7-169.6 148.9 46.1 1.4 44.4 41 41 A V E -I 65 0C 39 183,-0.4 2,-0.5 -2,-0.3 24,-0.2 -0.995 14.1-172.0-131.4 123.1 44.5 4.3 42.5 42 42 A T E -I 64 0C 70 22,-1.9 22,-2.4 -2,-0.4 2,-0.4 -0.978 2.0-167.9-121.8 124.7 44.2 4.1 38.7 43 43 A E E +I 63 0C 90 -2,-0.5 2,-0.3 20,-0.2 20,-0.2 -0.926 10.6 169.9-113.4 135.0 43.0 7.1 36.7 44 44 A V E -I 62 0C 64 18,-2.1 18,-3.9 -2,-0.4 2,-0.5 -0.981 12.9-163.6-145.7 128.0 42.0 6.9 33.0 45 45 A T E > -I 61 0C 33 -2,-0.3 3,-2.0 16,-0.3 4,-0.4 -0.959 29.0-111.8-118.5 129.9 40.4 9.5 30.9 46 46 A E T 3 S+ 0 0 20 14,-2.5 8,-0.1 -2,-0.5 -2,-0.0 -0.285 102.1 19.5 -57.1 136.4 38.7 8.8 27.5 47 47 A S T 3 S+ 0 0 43 6,-0.1 -1,-0.3 12,-0.1 7,-0.0 0.408 88.2 113.8 83.0 -0.2 40.6 10.3 24.6 48 48 A E < + 0 0 105 -3,-2.0 -2,-0.1 3,-0.1 5,-0.0 0.950 58.7 81.8 -65.8 -47.0 43.8 10.7 26.5 49 49 A D S > S- 0 0 100 -4,-0.4 3,-0.7 1,-0.1 0, 0.0 -0.276 89.6-123.8 -59.0 143.2 45.5 8.1 24.3 50 50 A E T 3 S+ 0 0 201 1,-0.2 -1,-0.1 3,-0.0 344,-0.1 0.851 109.8 42.3 -57.0 -38.8 46.7 9.6 21.0 51 51 A S T 3 S+ 0 0 33 342,-0.1 343,-2.5 343,-0.1 2,-0.5 0.616 94.9 93.6 -87.3 -12.3 44.8 7.1 18.9 52 52 A E E < -N 393 0D 52 -3,-0.7 2,-0.5 341,-0.2 341,-0.2 -0.719 53.9-172.3 -89.6 124.9 41.6 7.2 21.0 53 53 A E E -N 392 0D 73 339,-2.8 339,-2.2 -2,-0.5 2,-0.9 -0.946 19.3-150.1-121.3 118.9 38.9 9.6 19.8 54 54 A V E +N 391 0D 19 -2,-0.5 337,-0.2 337,-0.2 3,-0.1 -0.780 23.3 173.6 -84.1 111.5 35.7 10.4 21.6 55 55 A V E + 0 0 27 335,-2.8 2,-0.4 -2,-0.9 -1,-0.2 0.863 64.7 17.9 -87.1 -44.8 33.3 11.2 18.7 56 56 A K E S+N 390 0D 26 334,-1.7 334,-2.7 2,-0.1 -1,-0.3 -0.982 110.7 25.6-131.4 143.2 30.1 11.7 20.6 57 57 A G S S- 0 0 45 -2,-0.4 331,-0.0 332,-0.2 330,-0.0 -0.242 91.4 -68.1 94.3 171.5 29.5 12.3 24.3 58 58 A D - 0 0 78 -2,-0.1 2,-0.2 1,-0.1 -12,-0.1 -0.749 55.4 -92.5-102.0 149.9 31.9 13.9 26.8 59 59 A P - 0 0 65 0, 0.0 19,-0.6 0, 0.0 2,-0.4 -0.376 39.7-148.7 -63.5 127.5 35.2 12.4 28.0 60 60 A T E - J 0 77C 14 -2,-0.2 -14,-2.5 17,-0.2 2,-0.5 -0.790 1.2-148.0 -99.1 138.5 34.8 10.3 31.1 61 61 A T E -IJ 45 76C 30 15,-2.8 15,-2.9 -2,-0.4 2,-0.4 -0.931 17.1-157.0-105.9 124.7 37.5 10.1 33.7 62 62 A Y E -IJ 44 75C 85 -18,-3.9 -18,-2.1 -2,-0.5 2,-0.5 -0.849 8.3-166.6-106.8 139.3 37.6 6.7 35.5 63 63 A Y E -IJ 43 74C 6 11,-1.9 11,-3.0 -2,-0.4 2,-0.6 -0.988 3.5-165.2-124.8 124.2 39.1 6.0 38.9 64 64 A T E -IJ 42 73C 33 -22,-2.4 -22,-1.9 -2,-0.5 2,-0.7 -0.945 9.3-171.4-109.1 112.7 39.7 2.5 40.2 65 65 A V E -IJ 41 72C 0 7,-3.0 7,-2.5 -2,-0.6 2,-0.5 -0.888 1.7-167.6-110.6 104.1 40.3 2.5 44.0 66 66 A V E +IJ 40 71C 17 -26,-2.1 -27,-1.9 -2,-0.7 -26,-1.4 -0.770 32.5 113.1 -92.5 128.5 41.5 -0.8 45.4 67 67 A G E > + J 0 70C 0 3,-3.0 3,-1.4 -2,-0.5 -30,-0.3 -0.831 56.1 23.6 172.4 148.8 41.4 -1.2 49.1 68 68 A G T 3 S- 0 0 0 -32,-2.2 -34,-0.2 1,-0.3 -31,-0.1 0.793 128.0 -51.7 57.1 33.7 39.9 -2.9 52.2 69 69 A G T 3 S+ 0 0 4 -33,-0.4 64,-2.4 66,-0.3 2,-0.3 0.607 121.1 97.7 80.9 11.9 38.7 -5.9 50.2 70 70 A L E < -JK 67 132C 0 -3,-1.4 -3,-3.0 62,-0.3 2,-0.5 -0.956 57.9-154.2-135.1 152.1 37.0 -3.7 47.6 71 71 A T E -JK 66 131C 27 60,-2.5 60,-2.5 -2,-0.3 2,-0.6 -0.975 20.5-163.7-123.7 110.4 37.6 -2.3 44.2 72 72 A M E -JK 65 130C 1 -7,-2.5 -7,-3.0 -2,-0.5 2,-0.6 -0.877 1.6-164.0-102.1 119.2 35.6 0.9 43.7 73 73 A D E -JK 64 129C 50 56,-3.1 56,-2.1 -2,-0.6 2,-0.3 -0.902 8.5-173.9-106.2 119.9 35.2 2.1 40.1 74 74 A F E -JK 63 128C 4 -11,-3.0 -11,-1.9 -2,-0.6 2,-0.4 -0.822 9.8-162.8-110.1 151.5 34.1 5.6 39.6 75 75 A G E -JK 62 127C 1 52,-1.8 52,-2.3 -2,-0.3 2,-0.5 -0.943 6.7-170.2-137.2 112.0 33.2 7.4 36.4 76 76 A F E +JK 61 126C 10 -15,-2.9 -15,-2.8 -2,-0.4 2,-0.4 -0.918 6.5 176.7-109.3 126.3 33.1 11.2 36.2 77 77 A T E S-JK 60 125C 28 48,-2.2 48,-2.2 -2,-0.5 -17,-0.2 -0.988 71.2 -5.7-130.4 120.7 31.7 13.0 33.2 78 78 A K S S+ 0 0 87 -19,-0.6 46,-0.4 -2,-0.4 45,-0.1 0.773 101.1 129.4 70.0 27.3 31.3 16.7 33.0 79 79 A c - 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