==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSCRIPTION, TRANSFERASE 16-JAN-03 1NON . COMPND 2 MOLECULE: PYRR BIFUNCTIONAL PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CALDOLYTICUS; . AUTHOR R.L.SWITZER,P.CHANDER,J.L.SMITH,K.M.HALBIG,J.K.MILLER, . 644 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27946.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 471 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 107 16.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 8.7 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 . 0 0.0 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 . 60 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 176 27.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.4 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 4 0 0 0 0 0 2 2 0 0 0 0 0 4 2 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 7 4 0 0 4 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 0 0 4 4 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 . 0 4 0 4 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 1 A M 0 0 149 0, 0.0 160,-2.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 165.4 40.1 23.3 4.9 2 2 A Q E +A 160 0A 81 158,-0.2 158,-0.3 1,-0.2 3,-0.1 -0.577 360.0 179.6 -77.2 129.4 43.1 25.6 5.6 3 3 A K E - 0 0 96 156,-3.7 2,-0.3 1,-0.3 157,-0.2 0.844 61.2 -23.6 -94.3 -46.8 45.7 24.0 7.9 4 4 A A E -A 159 0A 46 155,-1.4 155,-2.8 0, 0.0 2,-0.4 -0.992 53.9-109.8-166.4 158.5 48.2 26.8 8.1 5 5 A V E +A 158 0A 68 -2,-0.3 153,-0.3 153,-0.2 3,-0.1 -0.800 27.1 173.9 -93.5 131.4 49.7 29.9 6.5 6 6 A V E S+ 0 0 29 151,-2.7 2,-0.3 -2,-0.4 152,-0.2 0.429 72.0 23.2-117.1 -3.7 53.3 29.5 5.2 7 7 A M E -A 157 0A 7 150,-1.4 150,-2.5 148,-0.0 -1,-0.3 -0.851 67.4-164.1-161.2 121.8 53.7 32.9 3.5 8 8 A D > - 0 0 72 -2,-0.3 4,-2.2 148,-0.2 5,-0.2 -0.381 46.8 -84.7 -97.8-176.4 51.9 36.1 4.2 9 9 A E H > S+ 0 0 125 146,-0.2 4,-2.2 1,-0.2 5,-0.1 0.885 129.6 49.5 -54.5 -42.6 51.8 39.2 2.0 10 10 A Q H > S+ 0 0 87 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.884 110.3 49.1 -66.3 -41.2 55.1 40.5 3.5 11 11 A A H > S+ 0 0 24 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.871 112.5 49.0 -67.1 -36.1 56.9 37.2 2.9 12 12 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.887 110.9 50.1 -70.5 -40.0 55.6 37.0 -0.7 13 13 A R H X S+ 0 0 89 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.954 113.7 43.9 -62.8 -51.9 56.7 40.6 -1.4 14 14 A R H X S+ 0 0 21 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.890 113.7 52.1 -62.5 -38.4 60.2 40.1 -0.0 15 15 A A H X S+ 0 0 0 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.938 111.2 45.7 -63.6 -47.7 60.5 36.7 -1.9 16 16 A L H X S+ 0 0 4 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.855 113.3 50.9 -65.0 -33.6 59.5 38.2 -5.2 17 17 A T H X S+ 0 0 18 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.929 110.1 48.0 -70.3 -43.6 61.8 41.2 -4.8 18 18 A R H X S+ 0 0 20 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.831 109.5 55.0 -65.6 -31.1 64.8 39.0 -3.9 19 19 A I H X S+ 0 0 2 -4,-1.8 4,-2.9 2,-0.2 -1,-0.2 0.919 103.2 54.5 -68.4 -43.2 64.0 36.8 -7.0 20 20 A A H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.927 110.0 47.2 -54.9 -46.7 64.1 39.8 -9.3 21 21 A H H X S+ 0 0 25 -4,-1.7 4,-2.5 1,-0.2 -1,-0.2 0.874 110.7 52.7 -63.7 -36.5 67.6 40.6 -8.0 22 22 A E H X S+ 0 0 13 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.917 109.0 48.9 -65.3 -43.6 68.6 37.0 -8.4 23 23 A I H X S+ 0 0 0 -4,-2.9 4,-0.6 1,-0.2 -2,-0.2 0.942 113.4 46.5 -61.5 -47.5 67.4 37.0 -12.0 24 24 A I H >X>S+ 0 0 3 -4,-2.4 5,-2.4 -5,-0.2 3,-0.6 0.907 114.2 49.1 -60.8 -42.8 69.3 40.2 -12.8 25 25 A E H ><5S+ 0 0 32 -4,-2.5 3,-0.7 1,-0.2 -2,-0.2 0.923 110.6 47.4 -64.0 -48.4 72.4 38.9 -11.1 26 26 A R H 3<5S+ 0 0 115 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.479 120.8 38.3 -75.9 -2.0 72.6 35.5 -12.8 27 27 A N H <<5S- 0 0 24 -3,-0.6 -1,-0.2 -4,-0.6 -2,-0.2 0.320 104.0-126.9-124.7 -0.4 72.0 37.1 -16.2 28 28 A K T <<5S- 0 0 168 -3,-0.7 -3,-0.2 -4,-0.6 3,-0.1 0.935 85.3 -9.7 50.5 53.4 74.2 40.1 -15.6 29 29 A G S S+ 0 0 15 -2,-0.1 3,-2.9 23,-0.1 52,-0.1 0.301 71.7 141.1 -93.5 11.1 68.0 41.4 -18.3 31 31 A D T 3 S+ 0 0 155 1,-0.3 3,-0.1 -3,-0.1 30,-0.0 -0.294 78.6 7.5 -55.0 128.6 69.3 41.8 -21.8 32 32 A G T 3 S+ 0 0 26 1,-0.3 50,-3.3 49,-0.1 -1,-0.3 0.476 104.0 131.8 77.3 0.8 67.9 39.1 -24.0 33 33 A C E < -c 82 0B 2 -3,-2.9 2,-0.3 48,-0.2 -1,-0.3 -0.597 34.1-175.4 -89.8 149.8 65.6 38.0 -21.1 34 34 A V E -c 83 0B 0 48,-2.3 50,-3.4 -2,-0.2 2,-0.5 -0.985 16.8-142.6-146.3 130.9 61.9 37.3 -21.4 35 35 A L E -cd 84 63B 1 27,-2.5 29,-3.0 -2,-0.3 2,-0.5 -0.827 16.2-173.2 -97.0 125.6 59.4 36.4 -18.7 36 36 A V E -cd 85 64B 0 48,-2.7 50,-2.5 -2,-0.5 2,-0.2 -0.926 11.2-151.3-122.5 108.8 56.7 33.9 -19.6 37 37 A G E -cd 86 65B 0 27,-2.1 29,-2.5 -2,-0.5 6,-0.2 -0.544 8.8-147.0 -81.3 140.0 53.9 33.3 -17.1 38 38 A I >> - 0 0 0 48,-2.6 4,-0.9 -2,-0.2 5,-0.9 -0.480 57.7 -13.4 -97.8 170.8 52.1 29.9 -16.9 39 39 A K T 45S- 0 0 86 27,-0.2 27,-0.2 3,-0.2 4,-0.1 0.021 106.9 -60.6 35.7-137.1 48.5 29.1 -16.0 40 40 A T T >5S+ 0 0 79 2,-0.1 4,-1.2 3,-0.1 3,-0.5 0.841 132.7 42.9-104.1 -51.5 46.8 32.2 -14.4 41 41 A R H >5S+ 0 0 72 1,-0.2 4,-1.9 2,-0.2 -2,-0.1 0.765 107.2 63.1 -71.1 -23.2 48.7 33.1 -11.3 42 42 A G H X5S+ 0 0 0 -4,-0.9 4,-2.6 2,-0.2 -1,-0.2 0.845 100.4 53.4 -68.3 -33.0 52.1 32.6 -12.9 43 43 A I H >S+ 0 0 0 -4,-2.9 4,-3.7 2,-0.2 5,-0.5 0.958 113.1 50.2 -63.6 -49.2 63.3 44.3 -12.7 54 54 A E H X5S+ 0 0 84 -4,-2.8 4,-2.0 1,-0.3 -2,-0.2 0.885 110.9 50.4 -53.3 -43.0 62.3 47.4 -14.6 55 55 A Q H <5S+ 0 0 136 -4,-2.7 -1,-0.3 2,-0.2 -2,-0.2 0.831 117.8 39.4 -65.6 -34.6 62.3 49.3 -11.3 56 56 A I H <5S+ 0 0 52 -4,-1.8 -2,-0.2 -3,-0.3 -3,-0.2 0.911 129.9 24.2 -83.6 -45.7 65.8 48.0 -10.5 57 57 A E H <5S- 0 0 68 -4,-3.7 -3,-0.2 2,-0.3 -2,-0.2 0.568 91.4-127.7 -98.8 -12.7 67.5 48.1 -13.9 58 58 A G S < + 0 0 0 1,-0.1 3,-3.1 -46,-0.1 32,-0.4 -0.502 33.1 109.3 78.7 -76.4 62.0 33.3 -27.6 79 96 A T T 3 S- 0 0 89 -2,-1.7 3,-0.1 27,-0.3 -1,-0.1 -0.056 103.4 -12.6 -41.5 121.6 64.7 32.7 -30.3 80 97 A E T 3 S+ 0 0 146 28,-3.7 -1,-0.3 1,-0.2 2,-0.2 0.691 114.8 121.6 55.3 22.0 68.2 33.1 -28.9 81 98 A R S < S- 0 0 71 -3,-3.1 29,-1.6 27,-0.1 30,-1.5 -0.659 75.1-110.1-108.8 164.8 66.6 34.7 -25.8 82 99 A N E -ce 33 111B 10 -50,-3.3 -48,-2.3 -2,-0.2 2,-0.7 -0.799 37.1-159.0 -96.7 92.9 66.7 33.7 -22.1 83 100 A V E -ce 34 112B 0 28,-2.1 30,-2.9 -2,-1.1 2,-0.8 -0.646 5.0-165.1 -78.7 110.5 63.1 32.4 -21.6 84 101 A I E -ce 35 113B 1 -50,-3.4 -48,-2.7 -2,-0.7 2,-0.2 -0.854 8.1-150.7-101.5 107.1 62.3 32.5 -17.9 85 102 A L E -ce 36 114B 0 28,-3.5 30,-3.3 -2,-0.8 2,-0.4 -0.542 11.3-160.8 -74.1 138.1 59.1 30.5 -17.1 86 103 A V E +ce 37 115B 3 -50,-2.5 -48,-2.6 -2,-0.2 2,-0.3 -0.987 19.4 156.7-125.3 132.3 57.2 31.8 -14.1 87 104 A D E - e 0 116B 5 28,-2.2 30,-1.0 -2,-0.4 31,-0.1 -0.967 42.4-125.0-148.6 159.7 54.7 29.8 -12.2 88 105 A D E S+ 0 0 11 -2,-0.3 30,-2.3 28,-0.2 29,-0.4 0.910 89.3 20.1 -78.7 -41.3 53.2 29.8 -8.7 89 106 A V E - e 0 118B 24 28,-0.2 2,-0.6 27,-0.1 -1,-0.2 -0.990 57.7-153.5-136.4 132.9 53.9 26.3 -7.5 90 107 A L E + e 0 119B 3 28,-2.6 30,-2.3 -2,-0.4 31,-0.4 -0.915 37.4 142.8-101.5 123.2 56.4 23.6 -8.6 91 108 A F S S- 0 0 56 -2,-0.6 -1,-0.1 28,-0.2 33,-0.1 0.394 75.0 -7.5-123.0-101.9 55.0 20.2 -7.7 92 109 A T S S- 0 0 23 31,-0.2 32,-3.0 32,-0.1 33,-0.6 0.758 86.1-131.3 -74.9 -24.8 55.4 17.0 -9.9 93 110 A G S > S+ 0 0 4 30,-0.2 4,-1.4 31,-0.1 3,-0.3 0.399 71.1 123.9 89.4 -1.1 56.9 19.2 -12.6 94 111 A R H > + 0 0 43 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.834 69.8 56.4 -61.6 -33.0 54.8 17.8 -15.3 95 112 A T H > S+ 0 0 47 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.875 102.1 56.6 -66.6 -37.8 53.4 21.3 -16.3 96 113 A V H > S+ 0 0 3 -3,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.925 104.4 51.7 -59.8 -46.8 57.0 22.6 -16.8 97 114 A R H X S+ 0 0 40 -4,-1.4 4,-2.3 2,-0.2 5,-0.2 0.962 111.7 46.5 -54.9 -53.1 57.7 19.8 -19.4 98 115 A A H X S+ 0 0 8 -4,-1.8 4,-2.1 -26,-0.3 -1,-0.2 0.920 112.8 51.6 -54.9 -43.2 54.6 20.7 -21.3 99 116 A A H X S+ 0 0 0 -4,-2.8 4,-1.3 1,-0.2 -1,-0.2 0.853 106.9 53.3 -63.4 -36.1 55.6 24.4 -21.0 100 117 A M H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 3,-0.3 0.916 106.9 50.2 -66.6 -44.2 59.1 23.7 -22.4 101 118 A D H X S+ 0 0 37 -4,-2.3 4,-1.0 1,-0.2 5,-0.2 0.962 108.8 53.7 -57.3 -49.1 57.7 22.0 -25.5 102 119 A A H < S+ 0 0 27 -4,-2.1 4,-0.2 1,-0.2 -1,-0.2 0.803 108.3 51.1 -55.4 -31.9 55.5 25.0 -26.0 103 120 A V H >< S+ 0 0 0 -4,-1.3 3,-1.4 -3,-0.3 4,-0.2 0.957 113.3 40.9 -72.6 -51.0 58.5 27.3 -25.8 104 121 A M H 3< S+ 0 0 26 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.480 104.9 67.1 -77.8 0.6 60.7 25.4 -28.4 105 122 A D T 3< S+ 0 0 133 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.576 106.8 43.7 -88.7 -13.4 57.6 24.9 -30.6 106 123 A L S < S- 0 0 97 -3,-1.4 -27,-0.3 1,-0.3 2,-0.3 0.385 131.2 -52.1-109.6 -2.0 57.8 28.7 -30.9 107 124 A G - 0 0 17 -4,-0.2 -1,-0.3 -29,-0.1 -29,-0.1 -0.966 60.9 -70.7 157.2-172.7 61.5 29.0 -31.5 108 125 A R - 0 0 104 -2,-0.3 -28,-3.7 -3,-0.1 -4,-0.1 -0.880 45.3-163.2-120.9 98.6 65.0 28.2 -30.2 109 126 A P - 0 0 5 0, 0.0 -30,-0.2 0, 0.0 -27,-0.2 -0.372 30.9-123.1 -78.2 157.8 66.0 30.1 -27.0 110 127 A A S S- 0 0 33 -29,-1.6 2,-0.3 -32,-0.4 -28,-0.2 0.905 92.1 -28.7 -63.5 -37.5 69.5 30.5 -25.7 111 128 A R E -e 82 0B 80 -30,-1.5 -28,-2.1 -33,-0.2 2,-0.4 -0.982 56.1-124.3-170.9 162.8 68.0 28.8 -22.6 112 129 A I E -e 83 0B 1 175,-2.3 2,-0.3 -2,-0.3 -28,-0.2 -0.971 25.8-176.7-120.3 132.2 65.0 28.3 -20.5 113 130 A Q E -e 84 0B 17 -30,-2.9 -28,-3.5 -2,-0.4 2,-0.4 -0.796 14.0-140.0-121.9 164.5 64.8 29.1 -16.8 114 131 A L E -e 85 0B 0 -2,-0.3 16,-2.2 -30,-0.2 17,-2.1 -0.981 13.6-176.5-135.5 127.9 62.1 28.5 -14.2 115 132 A A E +ef 86 131B 2 -30,-3.3 -28,-2.2 -2,-0.4 2,-0.3 -0.976 10.8 174.7-121.4 130.8 61.0 30.8 -11.4 116 133 A V E -ef 87 132B 4 15,-2.3 17,-2.3 -2,-0.4 -28,-0.2 -0.953 34.4-138.4-133.9 153.1 58.3 29.7 -8.9 117 134 A L E S+ 0 0 1 -30,-1.0 17,-1.8 -29,-0.4 2,-0.4 0.917 93.0 16.5 -75.6 -44.7 56.8 31.2 -5.7 118 135 A V E -ef 89 134B 0 -30,-2.3 -28,-2.6 15,-0.2 2,-0.6 -0.992 56.8-161.2-136.0 140.2 56.8 27.9 -3.9 119 136 A D E +ef 90 135B 16 15,-1.7 17,-2.6 -2,-0.4 -28,-0.2 -0.983 12.1 179.7-112.3 115.4 58.4 24.5 -4.5 120 137 A R - 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