==== 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 STRUCTURAL GENOMICS 29-SEP-04 1XKN . COMPND 2 MOLECULE: PUTATIVE PEPTIDYL-ARGININE DEIMINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CHLOROBIUM TEPIDUM; . AUTHOR F.FOROUHAR,A.R.BEFELER,S.M.VOROBIEV,M.HUSSAIN,M.CIANO,T.B.AC . 353 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14474.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 10.2 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 . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 . 26 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 21.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 0 1 2 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 4 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 PARALLEL BRIDGES PER LADDER . 1 2 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 3 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 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 2 A S 0 0 143 0, 0.0 105,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -81.0 -1.9 45.6 -6.6 2 3 A E - 0 0 132 1,-0.0 0, 0.0 104,-0.0 0, 0.0 -0.894 360.0-127.4-105.5 129.2 -1.1 43.7 -3.4 3 4 A P - 0 0 21 0, 0.0 2,-0.3 0, 0.0 103,-0.2 -0.244 15.2-141.8 -71.6 160.6 -0.8 45.7 -0.2 4 5 A T E -A 105 0A 86 101,-2.4 101,-2.8 192,-0.0 2,-0.3 -0.870 13.4-149.5-118.6 156.3 2.2 45.5 2.1 5 6 A Y E -A 104 0A 25 -2,-0.3 2,-0.4 188,-0.3 99,-0.2 -0.869 7.3-160.2-126.1 160.2 2.1 45.6 5.9 6 7 A F E -A 103 0A 92 97,-1.4 97,-3.1 -2,-0.3 191,-0.2 -0.993 6.7-155.2-140.4 129.0 4.3 46.8 8.7 7 8 A X - 0 0 21 189,-0.7 156,-0.2 -2,-0.4 95,-0.1 -0.923 22.2-135.4-107.2 110.9 4.2 45.7 12.4 8 9 A P - 0 0 12 0, 0.0 153,-0.2 0, 0.0 155,-0.1 -0.271 25.6-107.2 -61.8 149.6 5.6 48.4 14.7 9 10 A P > - 0 0 12 0, 0.0 3,-1.8 0, 0.0 153,-0.1 -0.357 31.5-106.7 -73.6 162.2 8.0 47.1 17.4 10 11 A E T 3 S+ 0 0 13 151,-0.4 333,-0.1 1,-0.3 152,-0.1 0.751 118.6 57.6 -62.4 -24.4 6.6 47.2 20.9 11 12 A W T 3 S+ 0 0 55 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.483 82.4 106.6 -86.1 -2.2 8.8 50.1 21.9 12 13 A A S < S- 0 0 17 -3,-1.8 151,-0.0 1,-0.2 278,-0.0 -0.368 91.5 -72.0 -71.0 157.4 7.3 52.3 19.1 13 14 A P - 0 0 94 0, 0.0 332,-2.5 0, 0.0 2,-0.3 -0.209 54.4-142.6 -52.8 135.5 4.9 55.1 20.3 14 15 A H E -D 344 0B 11 330,-0.3 37,-0.1 1,-0.1 3,-0.1 -0.797 23.3-163.0-105.9 146.5 1.5 53.8 21.5 15 16 A A E S- 0 0 37 328,-3.4 36,-0.7 1,-0.4 2,-0.3 0.774 81.5 -35.0 -87.5 -33.5 -1.9 55.2 21.2 16 17 A S E -De 343 51B 1 327,-1.3 327,-2.3 34,-0.1 2,-0.4 -0.958 55.2-112.6-168.9 180.0 -3.0 52.9 24.0 17 18 A T E -De 342 52B 0 34,-1.7 36,-2.6 -2,-0.3 2,-0.3 -0.993 29.8-140.5-130.4 136.5 -2.6 49.5 25.6 18 19 A W E +De 341 53B 0 323,-3.1 323,-1.0 -2,-0.4 2,-0.3 -0.776 19.9 177.5-102.4 146.8 -5.3 46.9 25.6 19 20 A L E - e 0 54B 0 34,-2.3 36,-2.7 -2,-0.3 2,-0.6 -0.961 24.6-142.7-141.0 154.2 -6.3 44.5 28.4 20 21 A S E - e 0 55B 0 72,-0.5 74,-0.2 319,-0.5 36,-0.1 -0.948 33.7-125.1-121.2 103.4 -9.1 41.9 28.8 21 22 A W - 0 0 5 34,-1.8 2,-0.1 -2,-0.6 68,-0.1 -0.186 31.6-107.2 -50.6 135.0 -10.3 42.1 32.4 22 23 A P + 0 0 5 0, 0.0 -1,-0.1 0, 0.0 69,-0.1 -0.345 60.0 134.2 -69.8 143.8 -10.1 38.7 34.2 23 24 A H + 0 0 49 67,-0.1 2,-1.2 -2,-0.1 3,-0.1 0.340 36.0 110.0-160.2 -16.2 -13.1 36.6 35.1 24 25 A K >> - 0 0 36 1,-0.2 3,-2.0 2,-0.1 4,-0.6 -0.601 43.8-170.8 -77.0 97.5 -12.3 33.1 34.1 25 26 A L G >4 S+ 0 0 114 -2,-1.2 3,-1.0 1,-0.3 6,-0.3 0.818 82.8 65.9 -56.0 -33.2 -12.0 31.3 37.4 26 27 A E G 34 S+ 0 0 135 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.655 90.4 64.2 -64.1 -19.1 -10.6 28.2 35.6 27 28 A S G <4 S+ 0 0 6 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.816 116.4 27.2 -75.2 -30.7 -7.5 30.2 34.6 28 29 A W S X< S- 0 0 1 -3,-1.0 3,-2.4 -4,-0.6 -1,-0.3 -0.514 91.1-159.1-128.3 62.3 -6.5 30.5 38.2 29 30 A P T 3 S- 0 0 55 0, 0.0 -3,-0.1 0, 0.0 -4,-0.0 -0.179 74.0 -3.0 -50.5 115.5 -8.1 27.4 39.8 30 31 A G T 3 S+ 0 0 80 -5,-0.2 -4,-0.1 -2,-0.0 -5,-0.0 0.469 131.1 60.6 82.7 1.6 -8.5 27.8 43.5 31 32 A K < + 0 0 39 -3,-2.4 4,-0.2 -6,-0.3 300,-0.1 -0.224 54.4 123.0-156.4 57.5 -6.8 31.2 43.7 32 33 A F > + 0 0 43 1,-0.1 3,-1.5 2,-0.1 -8,-0.0 0.782 55.2 83.3 -89.9 -30.4 -8.7 33.8 41.6 33 34 A E T 3 S+ 0 0 174 1,-0.3 4,-0.4 2,-0.2 -1,-0.1 0.804 92.1 46.7 -43.8 -44.2 -9.3 36.3 44.4 34 35 A P T 3> S+ 0 0 45 0, 0.0 4,-1.1 0, 0.0 3,-0.3 0.734 96.3 78.4 -74.0 -21.0 -5.9 38.1 44.2 35 36 A V H X> S+ 0 0 0 -3,-1.5 4,-1.8 1,-0.2 3,-0.7 0.893 84.6 55.1 -56.9 -51.1 -6.0 38.3 40.4 36 37 A P H 3> S+ 0 0 24 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.885 105.6 54.7 -52.9 -40.0 -8.3 41.3 39.8 37 38 A A H 3> S+ 0 0 32 -4,-0.4 4,-2.1 -3,-0.3 -2,-0.2 0.852 104.4 54.3 -63.3 -34.3 -6.1 43.5 42.1 38 39 A V H X S+ 0 0 25 -4,-2.6 3,-1.0 1,-0.2 4,-0.5 0.916 114.1 49.2 -57.3 -42.5 0.7 51.8 36.0 46 47 A L H >X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 3,-1.4 0.878 103.4 59.9 -64.7 -36.7 -0.3 51.8 32.3 47 48 A S H 3< S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.670 95.6 63.2 -66.9 -15.2 -2.6 54.8 32.9 48 49 A R H << S+ 0 0 79 -3,-1.0 -1,-0.3 -4,-0.8 -2,-0.2 0.761 115.6 31.5 -76.7 -23.7 0.4 56.8 34.0 49 50 A S H << S- 0 0 16 -3,-1.4 2,-0.3 -4,-0.5 -2,-0.2 0.815 126.6 -27.1-102.0 -40.9 1.8 56.4 30.5 50 51 A E S < S- 0 0 12 -4,-2.6 -1,-0.3 242,-0.1 -34,-0.1 -0.920 81.5 -47.4-162.5-176.6 -1.0 56.2 28.0 51 52 A T E -e 16 0B 53 -36,-0.7 -34,-1.7 -2,-0.3 2,-0.5 -0.396 47.4-150.6 -66.1 142.0 -4.7 55.4 27.3 52 53 A V E -ef 17 82B 0 29,-3.2 31,-2.9 -36,-0.2 2,-0.6 -0.974 5.8-162.5-121.8 116.8 -5.8 52.0 28.6 53 54 A N E -ef 18 83B 11 -36,-2.6 -34,-2.3 -2,-0.5 2,-0.5 -0.892 12.2-167.6-100.7 120.2 -8.6 50.2 26.8 54 55 A I E -ef 19 84B 0 29,-2.8 31,-2.9 -2,-0.6 2,-0.5 -0.931 13.9-142.9-116.9 128.6 -10.1 47.4 28.8 55 56 A N E +ef 20 85B 0 -36,-2.7 -34,-1.8 -2,-0.5 2,-0.3 -0.736 27.3 171.3 -88.1 127.9 -12.5 44.7 27.6 56 57 A V E - f 0 86B 2 29,-2.7 31,-1.4 -2,-0.5 3,-0.1 -0.936 35.4-135.1-133.2 156.6 -15.3 43.8 30.0 57 58 A L S S- 0 0 56 -2,-0.3 2,-0.3 29,-0.2 -1,-0.1 0.797 79.3 -13.7 -81.9 -31.3 -18.4 41.6 29.7 58 59 A D S > S- 0 0 70 29,-0.1 4,-1.7 27,-0.1 3,-0.2 -0.941 75.6 -84.1-160.1 177.6 -20.9 43.8 31.3 59 60 A D H > S+ 0 0 104 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.846 120.4 59.7 -62.0 -35.8 -21.5 46.9 33.4 60 61 A A H > S+ 0 0 64 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.914 105.4 48.4 -60.5 -42.8 -21.1 45.0 36.6 61 62 A X H > S+ 0 0 12 -3,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.908 108.7 53.5 -64.6 -41.7 -17.5 44.0 35.7 62 63 A E H X S+ 0 0 51 -4,-1.7 4,-2.8 1,-0.2 -1,-0.2 0.911 108.2 50.9 -59.0 -43.1 -16.7 47.6 34.8 63 64 A A H X S+ 0 0 59 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.908 108.9 50.6 -61.5 -43.6 -17.8 48.7 38.2 64 65 A Q H X S+ 0 0 120 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.916 112.2 47.7 -60.8 -43.4 -15.7 46.1 39.9 65 66 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.931 110.1 51.6 -64.2 -45.6 -12.7 47.2 37.9 66 67 A R H X S+ 0 0 114 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.866 108.4 52.6 -60.7 -35.4 -13.3 50.9 38.7 67 68 A E H X S+ 0 0 117 -4,-2.2 4,-0.8 2,-0.2 3,-0.2 0.949 111.1 44.9 -65.8 -48.0 -13.5 50.1 42.4 68 69 A L H >X S+ 0 0 34 -4,-2.0 4,-0.7 1,-0.2 3,-0.7 0.870 111.9 53.5 -63.1 -36.7 -10.2 48.3 42.4 69 70 A L H 3X S+ 0 0 17 -4,-2.5 4,-2.7 1,-0.2 3,-0.5 0.817 99.8 62.5 -68.0 -28.9 -8.7 51.1 40.4 70 71 A K H 3< S+ 0 0 119 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.771 98.4 56.1 -67.4 -25.0 -9.9 53.6 42.9 71 72 A E H << S+ 0 0 142 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.776 114.4 39.1 -75.8 -26.3 -7.6 51.9 45.5 72 73 A R H < S+ 0 0 87 -4,-0.7 -2,-0.2 -3,-0.5 -1,-0.2 0.781 133.1 25.4 -89.9 -32.3 -4.7 52.5 43.2 73 74 A D >< + 0 0 14 -4,-2.7 3,-1.3 -5,-0.1 -1,-0.2 -0.653 69.1 173.7-134.0 74.5 -5.8 56.0 42.1 74 75 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.792 84.3 40.8 -52.7 -34.6 -8.1 57.4 44.9 75 76 A E T 3 S- 0 0 159 0, 0.0 -5,-0.1 0, 0.0 4,-0.0 0.511 107.1-123.8 -94.5 -6.0 -8.4 60.8 43.3 76 77 A G X + 0 0 23 -3,-1.3 3,-1.0 -7,-0.2 4,-0.4 0.870 48.5 163.2 66.4 37.1 -8.8 59.4 39.7 77 78 A K T 3 S+ 0 0 130 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.875 82.9 23.3 -54.0 -40.6 -5.8 61.4 38.5 78 79 A Y T > S+ 0 0 47 1,-0.1 3,-1.7 2,-0.1 4,-0.5 0.186 88.6 116.6-113.1 15.8 -5.6 59.2 35.4 79 80 A A G X S+ 0 0 36 -3,-1.0 3,-1.4 1,-0.3 -1,-0.1 0.835 70.6 59.8 -53.0 -39.6 -9.2 58.0 35.4 80 81 A E G 3 S+ 0 0 157 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.735 98.5 61.1 -63.4 -21.6 -10.0 59.6 32.0 81 82 A R G < S+ 0 0 98 -3,-1.7 -29,-3.2 -30,-0.1 2,-0.8 0.631 87.2 81.1 -81.1 -15.0 -7.3 57.5 30.4 82 83 A I E < -f 52 0B 14 -3,-1.4 2,-0.5 -4,-0.5 -29,-0.2 -0.833 63.0-175.8 -98.6 108.7 -8.9 54.2 31.3 83 84 A V E -f 53 0B 58 -31,-2.9 -29,-2.8 -2,-0.8 2,-0.3 -0.906 11.8-148.0-108.5 126.3 -11.6 53.4 28.7 84 85 A F E -f 54 0B 24 -2,-0.5 2,-0.4 -31,-0.2 -29,-0.2 -0.697 9.2-165.4 -95.0 143.9 -13.9 50.4 29.1 85 86 A H E -f 55 0B 36 -31,-2.9 -29,-2.7 -2,-0.3 2,-1.6 -0.994 24.7-129.4-129.5 132.3 -15.4 48.5 26.1 86 87 A R E +f 56 0B 171 -2,-0.4 -29,-0.2 -31,-0.2 -31,-0.1 -0.659 56.2 142.0 -80.8 89.9 -18.2 46.0 26.3 87 88 A I - 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