==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 08-MAR-13 4JJZ . COMPND 2 MOLECULE: FORMATE--TETRAHYDROFOLATE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MOORELLA THERMOACETICA; . AUTHOR L.R.CELESTE,L.L LOVELACE,L.LEBIODA . 1105 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35915.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 743 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 92 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 2 0.2 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 . 48 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 132 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 291 26.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 35 3.2 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 6 4 6 2 1 3 3 3 3 2 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 4 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 PARALLEL BRIDGES PER LADDER . 5 7 6 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 0 ANTIPARALLEL BRIDGES PER LADDER . 7 0 1 2 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 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 5 A P 0 0 103 0, 0.0 5,-0.2 0, 0.0 110,-0.1 0.000 360.0 360.0 360.0 119.6 16.0 38.5 93.1 2 6 A S > - 0 0 48 1,-0.1 4,-2.1 3,-0.1 5,-0.3 0.120 360.0-122.0 -47.8 144.1 14.0 36.1 90.9 3 7 A D H > S+ 0 0 53 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.857 112.7 44.4 -55.4 -40.4 14.5 36.4 87.1 4 8 A I H > S+ 0 0 5 549,-0.4 4,-2.8 2,-0.2 -1,-0.2 0.888 107.7 59.0 -74.7 -39.5 10.7 37.0 86.5 5 9 A E H > S+ 0 0 117 1,-0.2 4,-0.6 2,-0.2 -2,-0.2 0.948 116.1 34.9 -43.7 -54.0 10.4 39.4 89.4 6 10 A I H < S+ 0 0 22 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.803 114.2 56.5 -83.5 -28.5 13.0 41.6 87.8 7 11 A A H >< S+ 0 0 4 -4,-2.1 3,-0.9 -5,-0.3 -1,-0.2 0.893 109.3 47.3 -63.3 -43.2 11.9 41.0 84.2 8 12 A Q H 3< S+ 0 0 80 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.683 111.2 52.2 -71.1 -17.1 8.4 42.2 85.0 9 13 A A T 3< S+ 0 0 83 -4,-0.6 -1,-0.2 -5,-0.2 -2,-0.1 0.034 83.6 120.6-100.0 26.5 9.8 45.3 86.8 10 14 A A < - 0 0 20 -3,-0.9 -1,-0.1 1,-0.0 -2,-0.1 0.802 60.4-137.4 -82.4 -48.6 11.9 46.3 83.8 11 15 A K - 0 0 83 -3,-0.2 2,-0.4 1,-0.1 250,-0.1 0.901 28.5-162.0 83.0 87.4 11.3 49.8 82.2 12 16 A M - 0 0 51 248,-0.1 -1,-0.1 249,-0.0 247,-0.1 -0.798 17.4-130.5-110.3 138.7 11.4 49.4 78.4 13 17 A K - 0 0 78 -2,-0.4 2,-0.2 1,-0.1 248,-0.0 -0.576 42.3 -98.6 -70.8 145.8 11.8 51.8 75.6 14 18 A P >> - 0 0 48 0, 0.0 4,-1.2 0, 0.0 3,-0.8 -0.525 31.5-132.5 -61.3 137.7 9.2 51.4 72.8 15 19 A V H 3> S+ 0 0 0 19,-2.6 4,-3.4 1,-0.3 5,-0.2 0.750 103.2 68.7 -76.2 -22.2 10.9 49.4 70.1 16 20 A M H 3> S+ 0 0 66 18,-0.5 4,-2.1 1,-0.2 -1,-0.3 0.889 101.4 49.7 -57.4 -37.5 9.9 51.7 67.4 17 21 A E H <> S+ 0 0 105 -3,-0.8 4,-2.7 2,-0.2 -2,-0.2 0.945 111.8 45.6 -65.5 -47.3 12.3 54.1 69.1 18 22 A L H < S+ 0 0 16 -4,-1.2 -2,-0.2 1,-0.2 -1,-0.2 0.904 111.4 54.4 -65.1 -39.7 15.1 51.6 69.2 19 23 A A H ><>S+ 0 0 0 -4,-3.4 5,-1.7 1,-0.2 3,-1.6 0.932 109.0 46.9 -54.2 -50.0 14.3 50.7 65.6 20 24 A R H ><5S+ 0 0 64 -4,-2.1 3,-2.0 1,-0.3 -2,-0.2 0.907 103.6 62.0 -65.0 -42.2 14.7 54.4 64.5 21 25 A G T 3<5S+ 0 0 56 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.462 104.3 52.7 -58.8 -0.8 17.9 54.7 66.5 22 26 A L T < 5S- 0 0 13 -3,-1.6 -1,-0.3 2,-0.2 -2,-0.2 0.381 122.9 -98.7-117.5 1.2 19.3 52.0 64.1 23 27 A G T < 5S+ 0 0 47 -3,-2.0 2,-0.5 1,-0.3 -3,-0.2 0.656 78.7 137.9 88.2 16.9 18.4 53.6 60.7 24 28 A I < - 0 0 7 -5,-1.7 -1,-0.3 -6,-0.1 2,-0.3 -0.842 49.7-131.9 -97.0 131.5 15.2 51.5 60.3 25 29 A Q > - 0 0 97 -2,-0.5 3,-3.5 -3,-0.1 4,-0.3 -0.623 19.7-108.1 -97.4 145.4 12.3 53.5 59.0 26 30 A E G > S+ 0 0 69 1,-0.3 3,-1.6 -2,-0.3 -1,-0.1 0.752 116.4 53.5 -38.5 -44.2 8.8 53.5 60.5 27 31 A D G 3 S+ 0 0 140 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.407 99.7 63.3 -80.0 5.8 7.2 51.5 57.7 28 32 A E G < S+ 0 0 11 -3,-3.5 12,-2.2 12,-0.1 2,-0.4 0.311 91.5 80.3-103.9 1.9 9.8 48.7 58.0 29 33 A V E < -A 39 0A 18 -3,-1.6 2,-0.5 -4,-0.3 10,-0.2 -0.898 57.9-167.5-111.5 136.6 8.6 47.9 61.6 30 34 A E E -A 38 0A 44 8,-1.4 8,-1.7 -2,-0.4 2,-0.2 -0.953 22.7-137.8-126.0 114.1 5.6 45.8 62.4 31 35 A L E -A 37 0A 40 -2,-0.5 554,-2.6 6,-0.2 2,-0.3 -0.438 25.7-174.2 -81.1 143.0 4.6 46.0 66.0 32 36 A Y B S-K 584 0B 28 4,-3.0 3,-0.3 1,-0.7 552,-0.2 -0.788 83.3 -43.2-122.7 74.7 3.4 43.2 68.3 33 37 A G S > S- 0 0 9 550,-2.6 3,-0.8 -2,-0.3 -1,-0.7 -0.197 90.5 -63.1 80.5 176.9 2.6 45.7 71.2 34 38 A K T 3 S+ 0 0 140 1,-0.2 -19,-2.6 -3,-0.1 -18,-0.5 0.730 132.8 49.2 -66.4 -23.8 4.9 48.6 72.1 35 39 A Y T 3 S+ 0 0 81 -3,-0.3 2,-0.3 -21,-0.2 -1,-0.2 0.216 106.2 47.8-110.5 14.1 7.8 46.3 73.1 36 40 A K < + 0 0 13 -3,-0.8 -4,-3.0 220,-0.1 2,-0.3 -0.985 58.5 163.8-154.4 144.3 8.2 43.8 70.2 37 41 A A E -AB 31 255A 0 218,-1.3 218,-2.3 -2,-0.3 2,-0.4 -0.973 31.2-123.7-157.6 165.7 8.4 44.1 66.5 38 42 A K E -AB 30 254A 2 -8,-1.7 -8,-1.4 -2,-0.3 2,-0.4 -0.969 25.5-142.9-118.2 132.5 9.3 42.5 63.2 39 43 A I E -A 29 0A 0 214,-2.6 -10,-0.2 -2,-0.4 -11,-0.0 -0.789 20.9-114.0-100.4 134.6 11.8 44.1 60.8 40 44 A S >> - 0 0 26 -12,-2.2 3,-0.8 -2,-0.4 4,-0.5 -0.229 13.8-129.3 -59.2 148.2 11.4 44.0 57.1 41 45 A L H 3> S+ 0 0 34 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.566 103.4 77.2 -74.9 -10.9 13.9 42.1 54.9 42 46 A D H 3> S+ 0 0 104 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.813 81.7 67.4 -63.1 -33.1 14.2 45.3 52.8 43 47 A V H <> S+ 0 0 0 -3,-0.8 4,-1.5 1,-0.2 -2,-0.2 0.979 107.7 35.8 -52.0 -59.9 16.3 46.7 55.5 44 48 A Y H < S+ 0 0 68 -4,-0.5 4,-0.2 1,-0.2 -1,-0.2 0.902 117.2 55.7 -62.3 -39.4 19.2 44.3 54.7 45 49 A R H >< S+ 0 0 58 -4,-1.9 3,-1.5 1,-0.2 4,-0.3 0.925 106.9 47.3 -59.1 -49.4 18.4 44.4 51.0 46 50 A R H 3< S+ 0 0 110 -4,-3.3 3,-0.3 1,-0.3 -1,-0.2 0.825 117.5 44.3 -67.9 -27.2 18.7 48.2 50.7 47 51 A L T >< S+ 0 0 31 -4,-1.5 3,-0.8 -5,-0.3 -1,-0.3 0.294 75.4 121.0 -96.1 9.7 22.0 48.0 52.6 48 52 A K T < S+ 0 0 52 -3,-1.5 2,-1.0 1,-0.3 -1,-0.2 0.848 78.1 46.2 -39.9 -53.1 23.4 45.0 50.7 49 53 A D T 3 S+ 0 0 152 -3,-0.3 -1,-0.3 -4,-0.3 -4,-0.0 -0.482 92.2 100.6 -93.5 61.8 26.5 47.0 49.6 50 54 A K S < S- 0 0 124 -2,-1.0 -3,-0.0 -3,-0.8 0, 0.0 -0.959 79.2 -92.2-133.3 158.2 27.4 48.6 53.0 51 55 A P - 0 0 115 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 -0.282 35.6-121.6 -76.7 156.9 30.1 47.5 55.3 52 56 A D - 0 0 90 1,-0.1 237,-0.2 238,-0.0 2,-0.1 -0.554 16.5-132.8 -85.9 154.2 29.6 45.0 58.2 53 57 A G - 0 0 14 235,-1.3 240,-0.3 238,-0.3 2,-0.2 -0.217 49.0 -63.8 -83.3-170.6 30.4 45.6 61.8 54 58 A K E -c 293 0A 83 238,-3.4 240,-2.5 -2,-0.1 2,-0.6 -0.561 44.1-139.3 -81.8 143.5 32.3 43.2 63.9 55 59 A L E -c 294 0A 5 265,-0.3 267,-2.0 -2,-0.2 268,-1.4 -0.890 19.2-175.7-107.6 115.4 31.0 39.7 64.6 56 60 A I E -cd 295 323A 0 238,-3.1 240,-2.5 -2,-0.6 2,-0.4 -0.930 6.3-161.5-117.4 119.0 31.5 38.3 68.1 57 61 A L E -cd 296 324A 0 266,-2.0 268,-3.0 -2,-0.5 2,-0.5 -0.754 3.8-155.1 -97.9 142.6 30.4 34.7 69.0 58 62 A V E +cd 297 325A 0 238,-2.7 240,-1.8 -2,-0.4 2,-0.2 -0.972 25.1 154.4-117.8 130.1 29.8 33.4 72.4 59 63 A T E - d 0 326A 0 266,-2.8 268,-2.4 -2,-0.5 2,-0.3 -0.598 20.5-152.5-130.8-169.4 30.2 29.7 73.1 60 64 A A E - d 0 327A 4 240,-0.4 242,-2.1 266,-0.3 243,-0.2 -0.941 19.9 -82.4-157.3 177.9 31.0 27.7 76.2 61 65 A I S S- 0 0 1 266,-1.8 7,-0.2 -2,-0.3 266,-0.1 -0.073 71.5 -61.2 -75.1-175.0 32.5 24.7 77.9 62 66 A T - 0 0 0 239,-0.1 -1,-0.1 238,-0.1 428,-0.1 -0.641 69.5-137.5 -80.5 114.9 30.6 21.4 78.4 63 67 A P - 0 0 9 0, 0.0 -1,-0.1 0, 0.0 238,-0.0 -0.053 10.5-129.7 -78.0 165.5 27.6 22.2 80.6 64 68 A T > - 0 0 21 277,-0.0 3,-1.1 1,-0.0 4,-0.1 -0.523 52.1 -89.7 -87.2 173.0 25.6 20.8 83.6 65 69 A P T 3 S+ 0 0 85 0, 0.0 3,-0.0 0, 0.0 38,-0.0 0.779 128.6 55.4 -61.2 -28.9 21.8 20.5 83.0 66 70 A A T 3 S- 0 0 86 1,-0.1 0, 0.0 0, 0.0 0, 0.0 0.745 109.7-130.0 -75.3 -22.4 21.1 24.0 84.4 67 71 A G < - 0 0 29 -3,-1.1 -1,-0.1 2,-0.1 -5,-0.1 0.082 5.8-109.0 89.9 154.6 23.6 25.5 81.8 68 72 A E - 0 0 19 -7,-0.2 260,-0.1 -4,-0.1 -8,-0.0 0.900 56.8 -81.7 -90.0 -80.8 26.5 27.9 82.3 69 73 A G > + 0 0 8 258,-0.1 4,-3.2 3,-0.1 5,-0.2 0.264 69.6 135.9 176.9 44.1 25.7 31.3 80.9 70 74 A K H > S+ 0 0 26 2,-0.2 4,-3.9 3,-0.2 5,-0.2 0.993 90.0 37.8 -58.6 -61.3 26.2 31.9 77.3 71 75 A T H > S+ 0 0 17 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.943 117.6 50.4 -56.2 -51.0 22.9 33.7 76.9 72 76 A T H > S+ 0 0 18 37,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.926 117.3 41.7 -55.7 -47.1 23.3 35.4 80.3 73 77 A T H X S+ 0 0 0 -4,-3.2 4,-3.0 2,-0.2 5,-0.3 0.858 110.0 56.7 -61.1 -45.8 26.9 36.5 79.2 74 78 A S H X S+ 0 0 0 -4,-3.9 4,-1.4 2,-0.2 -2,-0.2 0.894 111.4 44.6 -55.1 -43.9 25.9 37.4 75.6 75 79 A V H X S+ 0 0 0 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.955 115.1 47.2 -63.5 -55.5 23.3 39.9 76.9 76 80 A G H X S+ 0 0 0 -4,-1.9 4,-2.7 -5,-0.3 339,-0.2 0.880 110.4 50.9 -56.3 -46.8 25.7 41.3 79.6 77 81 A L H X S+ 0 0 1 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.872 110.1 51.8 -55.8 -40.4 28.6 41.7 77.2 78 82 A T H X S+ 0 0 0 -4,-1.4 4,-1.7 -5,-0.3 -2,-0.2 0.901 111.0 46.8 -64.4 -39.6 26.3 43.6 74.9 79 83 A D H X S+ 0 0 0 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.841 111.2 52.2 -71.8 -37.2 25.2 45.9 77.8 80 84 A A H >X S+ 0 0 0 -4,-2.7 4,-0.8 2,-0.2 3,-0.5 0.964 108.6 49.3 -62.1 -53.6 28.8 46.4 78.8 81 85 A L H ><>S+ 0 0 0 -4,-2.7 5,-2.6 1,-0.3 3,-0.8 0.871 108.3 53.7 -54.1 -40.0 29.7 47.5 75.2 82 86 A A H ><5S+ 0 0 38 -4,-1.7 3,-1.3 1,-0.2 -1,-0.3 0.876 105.5 55.8 -62.5 -34.4 26.7 49.8 75.1 83 87 A R H <<5S+ 0 0 132 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.555 100.8 56.0 -76.6 -13.8 28.2 51.3 78.4 84 88 A L T <<5S- 0 0 56 -3,-0.8 -1,-0.3 -4,-0.8 -2,-0.2 0.093 127.4-106.4 -94.6 16.5 31.5 52.0 76.6 85 89 A G T < 5 + 0 0 66 -3,-1.3 -3,-0.2 -5,-0.2 2,-0.2 0.691 68.8 152.1 77.4 19.9 29.3 53.9 74.2 86 90 A K < - 0 0 77 -5,-2.6 2,-1.2 -6,-0.2 -1,-0.2 -0.559 54.1-120.7 -90.6 147.7 29.4 51.4 71.3 87 91 A R + 0 0 116 -2,-0.2 205,-2.6 2,-0.0 206,-1.3 -0.739 58.9 158.2 -85.1 96.8 26.7 51.0 68.7 88 92 A V E -e 293 0A 7 -2,-1.2 2,-0.3 203,-0.2 206,-0.2 -0.829 28.8-170.3-125.7 155.1 26.1 47.3 69.5 89 93 A M E -e 294 0A 0 204,-1.9 206,-2.4 -2,-0.3 2,-0.4 -0.994 16.0-138.4-137.7 148.0 23.3 44.5 69.1 90 94 A V E -ef 295 264A 0 173,-1.6 175,-2.6 -2,-0.3 2,-0.5 -0.905 11.1-158.3 -99.7 141.6 22.8 41.0 70.4 91 95 A C E +ef 296 265A 0 204,-3.1 206,-1.0 -2,-0.4 2,-0.3 -0.985 23.9 167.0-108.6 126.5 21.5 38.3 68.2 92 96 A L E - f 0 266A 2 173,-2.6 175,-2.0 -2,-0.5 2,-0.3 -0.850 34.8-103.8-130.3 168.9 19.9 35.4 70.0 93 97 A R - 0 0 40 -2,-0.3 176,-0.3 173,-0.2 175,-0.1 -0.685 37.7-109.8 -87.3 145.0 17.7 32.3 69.5 94 98 A E - 0 0 2 174,-1.2 28,-0.1 -2,-0.3 3,-0.1 -0.650 41.7-115.1 -72.8 124.4 14.1 32.2 70.4 95 99 A P - 0 0 6 0, 0.0 2,-0.3 0, 0.0 11,-0.1 -0.304 28.6-109.1 -59.9 143.4 13.7 29.8 73.4 96 100 A S > - 0 0 6 1,-0.1 4,-0.5 173,-0.1 72,-0.0 -0.563 19.5-136.1 -74.0 135.2 11.7 26.7 72.8 97 101 A L T >4 S+ 0 0 1 -2,-0.3 3,-1.5 1,-0.2 4,-0.4 0.928 94.3 65.0 -52.1 -50.6 8.4 26.8 74.6 98 102 A G G >4 S+ 0 0 1 69,-1.2 3,-2.1 1,-0.3 4,-0.4 0.832 94.4 53.8 -46.0 -55.8 8.7 23.2 75.9 99 103 A P G >4 S+ 0 0 5 0, 0.0 6,-1.6 0, 0.0 3,-0.6 0.693 95.0 69.8 -60.6 -20.3 11.7 23.5 78.3 100 104 A S G << S+ 0 0 12 -3,-1.5 6,-0.2 -4,-0.5 -2,-0.2 0.749 106.0 42.0 -63.9 -20.8 10.0 26.4 80.2 101 105 A F G < S+ 0 0 1 -3,-2.1 439,-1.9 -4,-0.4 440,-0.2 0.483 126.3 28.4-105.5 -2.6 7.6 23.7 81.5 102 106 A G S < S- 0 0 4 -3,-0.6 437,-2.4 -4,-0.4 -2,-0.1 0.602 113.9 -34.2-112.9 -86.7 10.1 21.0 82.2 103 107 A I S S+ 0 0 98 435,-0.2 -3,-0.1 2,-0.1 431,-0.0 0.899 114.7 32.0-123.9 -75.6 13.7 21.4 83.1 104 108 A K S S- 0 0 92 1,-0.2 -4,-0.1 3,-0.0 2,-0.1 0.569 88.5-149.4 -84.1 -9.6 16.2 24.0 82.0 105 109 A G - 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