==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 03-DEC-03 1VJ2 . COMPND 2 MOLECULE: NOVEL MANGANESE-CONTAINING CUPIN TM1459; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 228 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10501.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 116 50.9 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 . 4 1.8 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 . 29 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 0 4 6 3 1 0 4 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 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 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 M 0 0 53 0, 0.0 2,-0.5 0, 0.0 200,-0.2 0.000 360.0 360.0 360.0 115.1 37.2 11.8 20.8 2 2 A I E -A 200 0A 51 198,-1.7 198,-1.9 2,-0.0 2,-0.4 -0.826 360.0-179.8 -88.5 125.8 34.9 12.9 18.0 3 3 A L E +A 199 0A 24 -2,-0.5 2,-0.3 196,-0.2 196,-0.2 -0.978 19.7 156.8-128.2 113.5 31.3 12.0 18.4 4 4 A K E -A 198 0A 84 194,-2.5 194,-2.7 -2,-0.4 2,-0.6 -0.985 48.3-111.2-143.7 148.8 29.2 13.1 15.5 5 5 A R E > -A 197 0A 122 -2,-0.3 3,-0.9 192,-0.2 4,-0.5 -0.690 27.7-145.5 -74.7 121.5 26.0 12.6 13.6 6 6 A A G > S+ 0 0 2 190,-3.0 3,-1.7 -2,-0.6 -1,-0.2 0.917 98.0 56.7 -61.3 -42.8 27.0 11.2 10.2 7 7 A Y G 3 S+ 0 0 79 189,-0.4 -1,-0.3 1,-0.2 190,-0.1 0.829 95.7 65.0 -55.3 -30.9 24.1 13.0 8.5 8 8 A D G < S+ 0 0 108 -3,-0.9 2,-0.3 2,-0.1 -1,-0.2 0.630 81.3 98.3 -66.4 -15.3 25.3 16.4 9.9 9 9 A V S < S- 0 0 19 -3,-1.7 18,-0.1 -4,-0.5 -5,-0.0 -0.604 88.2-110.2 -75.2 132.8 28.5 16.1 7.8 10 10 A T - 0 0 109 -2,-0.3 16,-0.4 16,-0.1 2,-0.3 -0.506 36.0-140.3 -60.4 127.0 28.2 18.1 4.5 11 11 A P - 0 0 42 0, 0.0 2,-0.6 0, 0.0 14,-0.2 -0.659 2.3-138.0 -84.5 149.3 28.0 15.6 1.6 12 12 A Q E -J 24 0B 96 12,-2.8 12,-2.4 -2,-0.3 2,-0.3 -0.957 18.6-138.8 -97.5 115.9 29.7 16.0 -1.8 13 13 A K E -J 23 0B 126 -2,-0.6 2,-0.6 10,-0.3 10,-0.3 -0.650 23.4-139.7 -66.3 130.4 27.3 15.0 -4.5 14 14 A I E +J 22 0B 39 8,-3.3 8,-0.7 -2,-0.3 2,-0.4 -0.920 28.7 170.9-104.6 115.1 29.6 13.0 -6.9 15 15 A S + 0 0 72 -2,-0.6 2,-0.2 5,-0.2 5,-0.2 -0.866 22.0 131.6-127.7 100.3 29.1 13.5 -10.6 16 16 A T S S- 0 0 62 3,-2.4 -2,-0.0 -2,-0.4 0, 0.0 -0.667 71.2 -84.6-128.7-176.3 31.8 11.9 -12.9 17 17 A D S S+ 0 0 163 1,-0.2 3,-0.1 -2,-0.2 -1,-0.0 0.831 132.3 28.3 -56.9 -37.5 32.2 9.7 -16.0 18 18 A K S S+ 0 0 101 1,-0.1 32,-2.8 32,-0.1 2,-0.4 0.571 118.9 58.5-102.1 -15.5 31.8 6.7 -13.8 19 19 A V E + K 0 49B 20 30,-0.2 -3,-2.4 28,-0.0 2,-0.3 -0.969 50.9 152.1-128.4 128.7 29.6 8.1 -10.9 20 20 A R E + K 0 48B 138 28,-1.8 28,-2.6 -2,-0.4 -5,-0.2 -0.983 62.5 25.7-151.5 146.2 26.2 9.6 -10.8 21 21 A G E S+ 0 0 16 -2,-0.3 23,-3.2 1,-0.3 2,-0.4 0.846 91.6 121.9 75.2 35.5 23.4 9.9 -8.2 22 22 A V E -JK 14 43B 0 -8,-0.7 -8,-3.3 21,-0.2 2,-0.4 -0.984 44.2-164.2-136.3 136.6 25.8 9.4 -5.3 23 23 A R E -JK 13 42B 75 19,-2.4 19,-2.4 -2,-0.4 2,-0.4 -0.954 11.8-157.6-121.8 140.9 26.6 11.6 -2.3 24 24 A K E -JK 12 41B 35 -12,-2.4 -12,-2.8 -2,-0.4 2,-0.5 -0.972 6.9-168.7-120.8 133.1 29.8 11.0 -0.2 25 25 A R E - K 0 40B 23 15,-2.7 15,-2.8 -2,-0.4 2,-0.8 -0.991 14.7-147.4-120.0 127.7 30.4 12.1 3.4 26 26 A V E + K 0 39B 31 -2,-0.5 13,-0.3 -16,-0.4 3,-0.2 -0.840 23.4 172.9 -90.3 107.4 33.9 11.8 4.8 27 27 A L E S+ 0 0 4 11,-2.2 2,-0.5 -2,-0.8 -1,-0.2 0.916 73.5 15.2 -79.4 -53.0 33.2 11.0 8.5 28 28 A I E S+ K 0 38B 0 10,-1.9 10,-2.1 86,-0.1 -1,-0.3 -0.970 88.1 177.3-125.1 110.7 36.8 10.4 9.6 29 29 A G >> - 0 0 2 -2,-0.5 4,-2.0 -3,-0.2 3,-1.5 -0.316 44.7 -74.0-112.5-166.9 39.4 11.7 7.2 30 30 A L T 34 S+ 0 0 84 1,-0.3 84,-0.0 2,-0.2 80,-0.0 0.651 124.1 53.8 -62.4 -25.2 43.1 12.1 6.7 31 31 A K T 34 S+ 0 0 190 1,-0.1 -1,-0.3 3,-0.0 -3,-0.0 0.688 116.9 38.4 -83.3 -18.2 43.5 14.9 9.2 32 32 A D T <4 S+ 0 0 49 -3,-1.5 -2,-0.2 1,-0.1 -1,-0.1 0.792 109.4 59.2 -96.7 -36.8 41.9 12.9 12.0 33 33 A A < - 0 0 11 -4,-2.0 -1,-0.1 1,-0.1 169,-0.0 -0.815 54.0-158.4-120.7 134.7 43.1 9.4 11.5 34 34 A P S S+ 0 0 51 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.748 90.6 12.9 -80.4 -23.2 46.6 7.9 11.4 35 35 A N S S+ 0 0 53 1,-0.4 75,-2.7 75,-0.1 76,-0.3 0.757 120.5 7.7-124.5 -52.2 45.9 4.7 9.4 36 36 A F E - L 0 109B 1 73,-0.3 -1,-0.4 74,-0.1 2,-0.3 -0.924 58.5-130.6-139.9 169.2 42.5 4.5 7.6 37 37 A V E - L 0 108B 1 71,-2.5 71,-1.2 -2,-0.3 2,-0.5 -0.824 8.2-142.6-125.1 156.6 39.4 6.6 6.8 38 38 A M E +KL 28 107B 0 -10,-2.1 -11,-2.2 -2,-0.3 -10,-1.9 -0.982 20.4 176.5-125.6 123.2 35.6 6.2 7.0 39 39 A R E -KL 26 106B 23 67,-2.9 67,-2.5 -2,-0.5 2,-0.5 -0.893 20.7-144.4-119.3 154.2 33.2 7.5 4.5 40 40 A L E -KL 25 105B 1 -15,-2.8 -15,-2.7 -2,-0.3 2,-0.4 -0.988 17.7-164.0-116.6 124.6 29.4 7.2 4.2 41 41 A F E -KL 24 104B 19 63,-2.8 63,-2.2 -2,-0.5 2,-0.4 -0.897 6.1-167.0-111.6 130.6 27.9 6.9 0.7 42 42 A T E -KL 23 103B 2 -19,-2.4 -19,-2.4 -2,-0.4 2,-0.5 -0.989 7.4-161.0-111.4 132.9 24.3 7.4 -0.2 43 43 A V E -KL 22 102B 1 59,-3.1 59,-2.5 -2,-0.4 -21,-0.2 -0.959 12.0-139.1-118.4 122.6 23.2 6.2 -3.7 44 44 A E E > - 0 0 38 -23,-3.2 3,-3.3 -2,-0.5 52,-0.3 -0.282 45.8 -69.9 -68.7 159.2 20.0 7.6 -5.1 45 45 A P E 3 S+ 0 0 59 0, 0.0 -1,-0.2 0, 0.0 52,-0.1 -0.315 128.5 11.2 -50.6 126.4 17.5 5.4 -7.0 46 46 A G E 3 S+ 0 0 61 50,-1.6 51,-0.1 52,-0.4 -2,-0.1 0.423 96.2 148.6 78.5 2.8 19.3 4.4 -10.2 47 47 A G E < - 0 0 5 -3,-3.3 49,-2.0 -26,-0.2 2,-0.4 -0.291 28.7-157.1 -73.1 156.4 22.6 5.8 -9.0 48 48 A L E -KM 20 95B 56 -28,-2.6 -28,-1.8 47,-0.2 2,-0.5 -0.996 30.4-173.0-141.9 133.8 25.8 4.2 -10.2 49 49 A I E -KM 19 94B 19 45,-3.9 45,-2.6 -2,-0.4 -30,-0.2 -0.912 39.0-143.5-118.3 105.5 29.5 3.7 -9.3 50 50 A D E - 0 0 64 -32,-2.8 42,-0.1 -2,-0.5 -32,-0.1 -0.093 29.9 -70.6 -73.1 165.8 30.8 2.0 -12.3 51 51 A R E + 0 0 82 42,-0.1 2,-0.3 20,-0.1 42,-0.2 -0.189 67.9 137.8 -58.8 138.1 33.5 -0.7 -12.4 52 52 A H E - M 0 92B 45 40,-2.0 40,-2.4 38,-0.1 2,-0.3 -0.942 32.8-142.2-163.4 171.0 37.0 0.3 -11.5 53 53 A S + 0 0 65 -2,-0.3 38,-0.1 38,-0.2 40,-0.0 -0.964 12.5 178.9-145.3 167.1 40.0 -0.9 -9.5 54 54 A H - 0 0 23 -2,-0.3 35,-2.8 36,-0.2 2,-1.4 -0.959 43.9-101.4-162.1 148.6 42.8 0.6 -7.4 55 55 A P S S+ 0 0 72 0, 0.0 2,-0.3 0, 0.0 57,-0.0 -0.071 95.0 73.9 -74.5 38.5 45.7 -0.9 -5.4 56 56 A W S S- 0 0 52 -2,-1.4 33,-0.3 31,-0.2 -2,-0.2 -0.993 78.2-111.2-146.2 155.9 43.9 -0.7 -2.0 57 57 A E - 0 0 5 -2,-0.3 2,-0.4 31,-0.1 30,-0.2 -0.220 16.9-143.2 -77.6 164.7 41.2 -2.6 -0.3 58 58 A H E -N 86 0B 8 28,-1.7 28,-2.3 50,-0.1 2,-0.5 -0.996 5.9-165.6-122.7 131.9 37.6 -1.5 0.7 59 59 A E E -NO 85 107B 0 48,-2.3 48,-2.7 -2,-0.4 2,-0.4 -0.996 23.8-179.1-111.1 126.2 35.9 -2.6 3.9 60 60 A I E -NO 84 106B 0 24,-2.9 24,-2.1 -2,-0.5 2,-0.4 -0.902 22.6-164.9-128.4 144.2 32.2 -1.9 3.5 61 61 A F E -NO 83 105B 11 44,-2.2 44,-2.5 -2,-0.4 2,-0.6 -0.987 23.4-131.5-130.9 129.6 29.2 -2.2 5.7 62 62 A V E + O 0 104B 0 20,-3.1 19,-2.5 -2,-0.4 42,-0.3 -0.664 28.0 175.1 -84.2 121.1 25.6 -2.0 4.1 63 63 A L E + 0 0 37 40,-2.2 2,-0.3 -2,-0.6 41,-0.2 0.829 59.8 6.5 -96.6 -34.3 23.6 0.4 6.3 64 64 A K E S- O 0 103B 94 39,-2.0 39,-1.9 16,-0.0 -1,-0.3 -0.976 102.8 -5.9-154.8 132.3 20.2 0.8 4.5 65 65 A G S S- 0 0 12 -2,-0.3 15,-1.6 37,-0.2 2,-0.6 -0.232 90.8 -43.6 86.9-169.7 18.5 -0.7 1.5 66 66 A K E -P 79 0B 104 13,-0.2 2,-0.6 34,-0.2 31,-0.4 -0.906 52.2-161.2-110.8 117.9 19.5 -3.1 -1.2 67 67 A L E -P 78 0B 0 11,-2.0 11,-2.4 -2,-0.6 2,-0.6 -0.887 7.8-147.4-104.7 119.9 23.0 -2.5 -2.7 68 68 A T E -PQ 77 95B 0 27,-2.7 27,-2.2 -2,-0.6 2,-0.6 -0.779 14.3-155.3 -88.0 121.7 23.9 -4.0 -6.0 69 69 A V E -PQ 76 94B 0 7,-3.1 7,-2.3 -2,-0.6 2,-0.3 -0.883 3.9-146.8-103.4 120.8 27.6 -4.9 -6.2 70 70 A L E -PQ 75 93B 2 23,-2.1 23,-1.2 -2,-0.6 2,-0.3 -0.621 21.7-179.9 -87.2 139.8 29.3 -5.0 -9.6 71 71 A K - 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