==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 17-JUL-07 2JSY . COMPND 2 MOLECULE: PROBABLE THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR C.JIN,J.LU . 167 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8040.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 105 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 16.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 6 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.8 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 1 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 RESIDUES PER ALPHA HELIX . 1 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 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 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 0 161 0, 0.0 2,-0.7 0, 0.0 144,-0.1 0.000 360.0 360.0 360.0 139.9 2.0 0.4 -1.7 2 2 A A + 0 0 4 142,-0.1 2,-0.3 116,-0.0 11,-0.3 -0.939 360.0 137.2-121.4 74.3 1.0 -2.8 -3.4 3 3 A E - 0 0 104 -2,-0.7 2,-0.3 142,-0.1 9,-0.2 -0.843 34.0-168.8-109.8 153.1 4.3 -4.0 -4.6 4 4 A I E -A 11 0A 2 7,-1.9 7,-2.9 -2,-0.3 2,-0.3 -0.850 19.9-124.8-135.6 175.7 4.8 -7.7 -4.0 5 5 A T E -Ab 10 148A 40 142,-0.9 144,-3.0 141,-0.4 2,-0.4 -0.866 15.7-162.7-119.3 152.5 7.5 -10.4 -4.2 6 6 A F E > S-A 9 0A 35 3,-2.7 3,-2.0 -2,-0.3 142,-0.0 -0.966 78.1 -15.6-136.3 123.8 7.2 -13.6 -6.2 7 7 A K T 3 S- 0 0 165 -2,-0.4 141,-0.0 1,-0.3 -1,-0.0 0.815 129.5 -52.7 50.4 36.1 9.6 -16.4 -5.3 8 8 A G T 3 S+ 0 0 59 1,-0.2 -1,-0.3 0, 0.0 140,-0.0 0.618 118.4 109.6 76.8 10.5 11.8 -14.1 -3.3 9 9 A G E < S-A 6 0A 29 -3,-2.0 -3,-2.7 2,-0.0 -1,-0.2 -0.989 70.5-125.1-114.7 124.3 12.1 -11.6 -6.3 10 10 A P E -A 5 0A 97 0, 0.0 2,-0.3 0, 0.0 -5,-0.3 -0.423 31.6-174.1 -60.0 144.5 10.3 -8.2 -5.9 11 11 A V E -A 4 0A 19 -7,-2.9 -7,-1.9 -2,-0.1 2,-0.1 -0.996 17.2-126.1-145.5 145.3 7.9 -7.4 -8.8 12 12 A T - 0 0 46 -2,-0.3 110,-1.9 -9,-0.2 111,-0.7 -0.453 15.4-132.3 -90.6 159.8 5.9 -4.3 -9.6 13 13 A L B -C 121 0B 3 -11,-0.3 108,-0.2 108,-0.3 106,-0.1 -0.772 7.9-142.1-111.8 153.3 2.1 -3.9 -10.3 14 14 A V S S+ 0 0 58 106,-2.3 -1,-0.1 -2,-0.3 101,-0.1 0.970 94.4 17.0 -81.9 -56.7 0.6 -1.9 -13.3 15 15 A G S S- 0 0 45 99,-0.4 -1,-0.1 105,-0.3 104,-0.1 0.182 101.8-164.4-109.4 12.7 -2.6 -0.2 -12.0 16 16 A Q + 0 0 83 102,-0.4 2,-0.3 104,-0.2 103,-0.1 0.695 36.0 13.2 28.8 174.6 -1.7 -0.5 -8.2 17 17 A E - 0 0 63 -15,-0.2 101,-0.1 101,-0.1 -1,-0.1 0.068 50.1-175.6 12.8 62.4 -3.2 -0.3 -4.8 18 18 A V - 0 0 8 99,-0.5 2,-0.3 -2,-0.3 6,-0.1 -0.411 21.5-170.4 -55.0 157.7 -7.1 -0.2 -4.9 19 19 A K > - 0 0 102 4,-0.2 3,-2.0 -2,-0.1 4,-0.3 -0.931 32.0 -61.1-150.4 171.8 -8.2 0.3 -1.3 20 20 A V T 3 S+ 0 0 97 -2,-0.3 121,-0.2 1,-0.3 123,-0.1 -0.355 122.6 14.3 -59.3 131.7 -11.4 0.3 0.7 21 21 A G T 3 S+ 0 0 46 119,-3.0 -1,-0.3 121,-0.1 120,-0.1 0.207 92.4 110.7 87.9 -10.0 -13.9 2.9 -0.5 22 22 A D S < S- 0 0 96 -3,-2.0 -2,-0.1 1,-0.1 119,-0.1 0.632 75.1-134.4 -72.0 -13.0 -12.0 3.5 -3.9 23 23 A Q - 0 0 67 -4,-0.3 -4,-0.2 117,-0.3 116,-0.2 0.148 15.8 -96.6 65.2 160.9 -14.8 1.9 -5.9 24 24 A A - 0 0 7 114,-0.2 93,-0.1 1,-0.1 -1,-0.0 -0.963 24.6-134.0-112.9 132.2 -14.2 -0.7 -8.7 25 25 A P - 0 0 88 0, 0.0 -1,-0.1 0, 0.0 92,-0.0 0.656 39.6-110.5 -58.5 -28.6 -14.2 0.5 -12.4 26 26 A D + 0 0 67 112,-0.1 2,-0.3 1,-0.0 12,-0.0 0.734 52.3 162.9 75.1 99.8 -16.4 -2.1 -14.1 27 27 A F - 0 0 11 10,-0.0 12,-2.1 -3,-0.0 13,-0.3 -0.784 34.7-103.7-125.9-174.5 -14.3 -4.3 -16.4 28 28 A T E +D 38 0C 51 -2,-0.3 85,-0.8 10,-0.2 2,-0.3 -0.703 30.7 178.5-115.9 153.9 -14.8 -7.7 -18.0 29 29 A V E -D 37 0C 3 8,-2.8 8,-2.6 -2,-0.3 2,-0.4 -0.903 26.3-116.7-144.0 168.1 -13.5 -11.1 -17.0 30 30 A L E -D 36 0C 23 -2,-0.3 76,-2.6 76,-0.2 6,-0.2 -0.882 22.5-132.2-112.1 147.0 -14.0 -14.6 -18.5 31 31 A T B > -E 105 0D 15 4,-2.0 3,-1.8 -2,-0.4 74,-0.2 -0.381 34.7 -99.8 -79.2 172.5 -15.6 -17.5 -16.6 32 32 A N T 3 S+ 0 0 57 72,-1.4 73,-0.1 1,-0.3 -1,-0.1 0.797 131.4 56.5 -58.4 -29.5 -14.1 -21.1 -16.5 33 33 A S T 3 S- 0 0 75 71,-0.2 -1,-0.3 2,-0.1 72,-0.1 0.407 120.4-117.2 -80.5 -0.0 -16.7 -21.7 -19.3 34 34 A L < + 0 0 95 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.792 67.2 142.0 62.4 36.5 -15.0 -18.8 -21.2 35 35 A E - 0 0 129 1,-0.0 -4,-2.0 0, 0.0 2,-0.3 -0.799 58.1-106.2 -99.5 144.3 -18.1 -16.6 -21.2 36 36 A E E +D 30 0C 164 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.539 43.7 172.1 -69.9 132.4 -17.8 -12.8 -20.8 37 37 A K E -D 29 0C 27 -8,-2.6 -8,-2.8 -2,-0.3 2,-0.3 -0.974 12.6-158.2-136.1 148.4 -18.8 -11.6 -17.3 38 38 A S E >> -D 28 0C 40 -2,-0.3 3,-1.0 -10,-0.3 4,-0.7 -0.767 35.9-106.2-120.4 167.4 -18.4 -8.1 -15.9 39 39 A L H >> S+ 0 0 1 -12,-2.1 4,-1.5 -2,-0.3 3,-1.2 0.873 118.9 66.9 -55.3 -37.3 -18.3 -6.6 -12.5 40 40 A A H 34 S+ 0 0 54 -13,-0.3 -1,-0.2 1,-0.3 -12,-0.1 0.775 95.6 55.4 -58.6 -26.4 -21.8 -5.2 -13.3 41 41 A D H <4 S+ 0 0 105 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.741 107.8 49.0 -75.1 -26.6 -23.1 -8.9 -13.3 42 42 A M H X< S+ 0 0 1 -3,-1.2 3,-0.7 -4,-0.7 -2,-0.2 0.752 93.7 95.9 -78.2 -31.2 -21.6 -9.4 -9.7 43 43 A K T 3< + 0 0 81 -4,-1.5 94,-0.2 1,-0.2 93,-0.1 -0.304 60.0 61.2 -62.4 152.7 -23.3 -6.1 -8.5 44 44 A G T 3 S+ 0 0 60 92,-2.1 2,-0.3 1,-0.2 -1,-0.2 0.245 107.7 44.5 105.2 -7.7 -26.6 -6.5 -6.8 45 45 A K S < S- 0 0 67 -3,-0.7 -1,-0.2 91,-0.4 93,-0.2 -0.975 98.7 -81.6-154.5 161.0 -25.1 -8.6 -4.0 46 46 A V - 0 0 10 -2,-0.3 32,-2.4 -3,-0.1 2,-0.3 -0.442 51.8-163.4 -61.2 137.6 -22.1 -8.8 -1.7 47 47 A T E -fG 78 134D 2 87,-2.4 87,-2.9 30,-0.2 2,-0.4 -0.931 14.7-161.6-132.3 147.2 -19.2 -10.3 -3.6 48 48 A I E -fG 79 133D 0 30,-1.6 32,-1.4 -2,-0.3 2,-0.4 -0.979 10.3-168.8-132.7 137.4 -15.8 -11.8 -2.5 49 49 A I E -fG 80 132D 0 83,-2.4 83,-2.5 -2,-0.4 2,-0.3 -0.975 8.1-168.4-137.5 117.6 -12.9 -12.3 -4.9 50 50 A S E -fG 81 131D 0 30,-2.7 32,-2.7 -2,-0.4 2,-0.4 -0.811 12.0-159.2 -93.1 150.7 -9.7 -14.3 -4.4 51 51 A V E +fG 82 130D 0 79,-2.4 79,-1.4 -2,-0.3 32,-0.2 -0.996 15.7 168.2-134.1 134.0 -6.9 -13.7 -7.0 52 52 A I - 0 0 0 30,-2.0 32,-0.2 -2,-0.4 75,-0.2 -0.969 39.9-131.0-141.2 151.7 -4.0 -16.2 -7.6 53 53 A P S S- 0 0 2 0, 0.0 31,-1.3 0, 0.0 2,-0.3 0.931 90.3 -21.7 -68.3 -43.1 -1.3 -16.5 -10.3 54 54 A S - 0 0 9 29,-0.2 35,-0.2 34,-0.1 5,-0.1 -0.890 51.3-127.5-150.7 171.5 -2.2 -20.3 -10.7 55 55 A I S > S+ 0 0 16 33,-0.4 3,-1.1 -2,-0.3 5,-0.4 0.612 103.6 70.1-100.0 -20.5 -3.8 -23.1 -8.7 56 56 A D T 3 S+ 0 0 116 32,-0.6 33,-0.1 1,-0.3 -1,-0.1 0.833 79.2 84.0 -63.8 -22.4 -0.8 -25.5 -9.2 57 57 A T T 3 S- 0 0 56 1,-0.2 -1,-0.3 31,-0.1 2,-0.2 0.340 101.3-122.8 -65.6 1.8 1.1 -23.1 -6.8 58 58 A G S X> S+ 0 0 41 -3,-1.1 3,-1.7 1,-0.1 4,-1.2 0.165 86.2 112.3 76.6 -18.6 -0.3 -24.9 -3.7 59 59 A V H 3>> + 0 0 7 1,-0.3 5,-1.8 -2,-0.2 4,-1.3 0.705 66.1 74.5 -57.6 -23.1 -1.8 -21.5 -2.4 60 60 A a H 34>S+ 0 0 12 -5,-0.4 5,-3.1 3,-0.2 6,-0.3 0.923 100.4 37.6 -36.8 -61.6 -5.0 -23.3 -3.1 61 61 A D H <45S+ 0 0 128 -3,-1.7 5,-0.4 1,-0.2 -2,-0.2 0.946 111.0 55.3 -75.4 -50.0 -4.7 -25.5 -0.1 62 62 A A H <5S- 0 0 49 -4,-1.2 -1,-0.2 1,-0.1 -2,-0.1 0.726 133.8 -25.1 -61.6 -37.2 -3.2 -23.2 2.5 63 63 A Q T X5S+ 0 0 0 -4,-1.3 4,-3.2 3,-0.1 5,-0.3 0.544 120.4 69.4-145.3 -47.4 -5.8 -20.5 2.4 64 64 A T H > S+ 0 0 102 -5,-0.4 4,-2.5 -6,-0.3 -2,-0.2 0.909 113.7 50.4 -69.5 -45.6 -10.6 -22.4 3.3 67 67 A F H X S+ 0 0 0 -4,-3.2 4,-2.8 1,-0.2 -1,-0.2 0.906 113.7 46.0 -58.4 -45.6 -11.4 -18.7 2.8 68 68 A N H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.3 -1,-0.2 0.838 110.3 54.1 -65.2 -39.9 -13.8 -19.5 -0.0 69 69 A E H < S+ 0 0 52 -4,-1.8 4,-0.3 -5,-0.2 -2,-0.2 0.934 113.8 41.1 -64.2 -46.3 -15.4 -22.3 1.9 70 70 A E H >X S+ 0 0 54 -4,-2.5 3,-2.1 2,-0.2 4,-0.9 0.935 112.6 55.7 -63.2 -47.2 -16.1 -19.9 4.9 71 71 A A H >X S+ 0 0 0 -4,-2.8 3,-1.3 1,-0.3 4,-0.6 0.905 101.9 56.5 -53.2 -48.4 -17.1 -17.1 2.5 72 72 A A H 3< S+ 0 0 12 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.593 108.6 49.0 -59.5 -16.9 -19.8 -19.3 0.9 73 73 A K H <4 S+ 0 0 125 -3,-2.1 -1,-0.3 -4,-0.3 -2,-0.2 0.536 88.9 78.4-100.7 -15.6 -21.4 -19.9 4.4 74 74 A L H << S- 0 0 36 -3,-1.3 2,-0.3 -4,-0.9 -2,-0.2 0.833 118.0 -65.5 -60.4 -33.1 -21.5 -16.3 5.5 75 75 A G S < S- 0 0 28 -4,-0.6 -1,-0.2 2,-0.1 92,-0.0 -0.953 77.8 -43.3 170.5-162.4 -24.6 -15.9 3.3 76 76 A D S S+ 0 0 99 -2,-0.3 -4,-0.1 90,-0.1 -3,-0.1 0.146 81.7 153.6 -78.7 21.0 -25.6 -16.1 -0.3 77 77 A V - 0 0 4 -6,-0.3 2,-0.3 1,-0.1 -30,-0.2 -0.100 50.9-112.4 -52.2 145.3 -22.5 -14.0 -1.3 78 78 A N E -f 47 0D 30 -32,-2.4 -30,-1.6 -36,-0.2 2,-0.4 -0.632 36.7-166.6 -70.4 143.6 -21.0 -14.3 -4.7 79 79 A V E +fh 48 102D 0 22,-0.6 24,-1.2 -2,-0.3 2,-0.3 -0.998 9.6 174.6-137.7 134.3 -17.5 -15.9 -4.4 80 80 A Y E -fh 49 103D 18 -32,-1.4 -30,-2.7 -2,-0.4 2,-0.4 -0.975 23.4-155.7-139.0 154.2 -14.9 -16.0 -7.2 81 81 A T E -fh 50 104D 2 22,-2.0 24,-2.9 -2,-0.3 2,-0.4 -0.985 17.9-156.8-129.7 115.6 -11.3 -17.1 -7.8 82 82 A I E +fh 51 105D 0 -32,-2.7 -30,-2.0 -2,-0.4 2,-0.3 -0.796 19.3 173.5 -93.8 140.2 -9.6 -15.2 -10.6 83 83 A S E - h 0 106D 0 22,-2.1 24,-1.0 -2,-0.4 25,-0.8 -0.833 34.9 -93.8-135.5 166.9 -6.6 -17.0 -12.2 84 84 A A - 0 0 0 -31,-1.3 5,-0.1 -2,-0.3 -1,-0.1 -0.279 39.3-111.5 -68.0 170.7 -4.2 -16.6 -15.1 85 85 A D S S+ 0 0 77 21,-0.1 4,-0.2 3,-0.1 5,-0.2 0.843 77.9 130.1 -66.6 -35.8 -5.0 -18.3 -18.5 86 86 A L S > S- 0 0 67 1,-0.1 3,-2.2 -33,-0.1 4,-0.2 0.199 70.6-122.6 -30.0 123.0 -2.0 -20.5 -17.7 87 87 A P G >> S+ 0 0 102 0, 0.0 3,-0.6 0, 0.0 4,-0.6 0.708 108.2 61.1 -50.8 -30.7 -3.1 -24.2 -18.2 88 88 A F G 34 S+ 0 0 128 1,-0.2 -32,-0.6 2,-0.1 -33,-0.4 0.434 99.0 61.9 -67.9 -4.3 -2.1 -25.1 -14.6 89 89 A A G <4 S+ 0 0 0 -3,-2.2 -1,-0.2 -4,-0.2 4,-0.2 0.518 103.4 29.9-119.0 -14.8 -4.7 -22.7 -13.2 90 90 A Q T <4 S+ 0 0 23 -3,-0.6 -2,-0.1 -4,-0.2 14,-0.1 0.494 91.3 86.0-128.4 -9.0 -8.3 -23.4 -14.1 91 91 A A S < S+ 0 0 51 -4,-0.6 -2,-0.1 1,-0.2 -3,-0.1 0.740 104.0 22.8 -61.6 -30.3 -8.5 -27.1 -14.5 92 92 A R - 0 0 140 -4,-0.1 -1,-0.2 5,-0.0 -2,-0.1 0.442 69.8-154.8-155.8 8.8 -9.1 -27.6 -10.8 93 93 A W > - 0 0 89 1,-0.2 3,-1.5 -4,-0.2 4,-0.1 0.605 10.0-174.8 57.8 37.0 -10.4 -25.0 -8.9 94 94 A a G > S+ 0 0 22 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.833 91.8 48.0 -51.9 -35.2 -9.1 -25.9 -5.5 95 95 A G G 3 S+ 0 0 2 1,-0.2 -1,-0.3 3,-0.1 -2,-0.1 0.709 114.4 45.0 -71.3 -28.2 -11.2 -23.0 -4.3 96 96 A A G < S+ 0 0 22 -3,-1.5 2,-0.6 2,-0.1 -1,-0.2 -0.111 86.0 106.2-111.5 24.7 -14.4 -24.1 -6.3 97 97 A N S < S+ 0 0 80 -3,-0.6 3,-0.0 1,-0.1 -5,-0.0 -0.936 94.2 1.8-115.1 106.7 -14.3 -27.8 -5.4 98 98 A G S S+ 0 0 75 -2,-0.6 2,-0.5 4,-0.1 -1,-0.1 0.081 118.2 79.8 103.7 -16.5 -17.0 -28.8 -2.9 99 99 A I > - 0 0 22 1,-0.1 3,-2.3 -4,-0.1 -27,-0.0 -0.837 61.5-172.2-118.2 86.8 -18.5 -25.3 -2.7 100 100 A D T 3 S+ 0 0 161 -2,-0.5 -1,-0.1 1,-0.3 -4,-0.0 0.684 77.4 71.0 -54.6 -22.7 -20.6 -25.1 -5.9 101 101 A K T 3 S+ 0 0 82 -3,-0.1 -22,-0.6 -23,-0.0 -1,-0.3 0.703 82.7 86.4 -65.7 -27.4 -21.3 -21.4 -5.3 102 102 A V E < - h 0 79D 7 -3,-2.3 2,-0.4 -24,-0.1 -22,-0.2 -0.623 61.2-166.7 -77.8 145.7 -17.6 -20.5 -6.2 103 103 A E E - 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