==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 15-SEP-11 4A1K . COMPND 2 MOLECULE: PUTATIVE L, D-TRANSPEPTIDASE YKUD; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR M.BLAISE,S.FUGLSANG MIDTGAARD,S.ROI MIDTGAARD,T.BOESEN,S.THI . 165 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8311.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 111 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 23.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 1 0.6 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 . 13 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.2 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 0 0 0 2 0 0 1 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 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 0 0 PARALLEL BRIDGES PER LADDER . 1 0 1 2 1 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 . 2 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 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 0 A G 0 0 97 0, 0.0 2,-0.3 0, 0.0 48,-0.0 0.000 360.0 360.0 360.0 171.9 33.2 17.8 -14.6 2 1 A M - 0 0 125 48,-0.1 2,-0.5 46,-0.1 43,-0.0 -0.898 360.0-129.7-120.6 147.0 29.7 19.3 -14.9 3 2 A L E -A 46 0A 0 43,-0.7 43,-2.5 46,-0.4 2,-0.5 -0.859 21.5-155.3 -94.0 129.2 26.2 17.7 -15.2 4 3 A T E -A 45 0A 63 -2,-0.5 2,-0.5 41,-0.2 41,-0.2 -0.905 6.6-157.3-104.8 130.6 24.1 19.1 -18.1 5 4 A Y E -A 44 0A 15 39,-3.6 39,-2.3 -2,-0.5 2,-0.7 -0.914 11.7-138.6-112.5 131.6 20.3 18.9 -17.8 6 5 A Q E -A 43 0A 86 -2,-0.5 37,-0.2 37,-0.2 36,-0.1 -0.786 27.1-128.5 -87.6 111.2 17.9 19.0 -20.7 7 6 A V - 0 0 8 35,-2.6 34,-2.1 -2,-0.7 2,-0.3 -0.337 25.2-150.6 -61.8 135.1 14.9 21.1 -19.7 8 7 A K > - 0 0 90 32,-0.2 3,-1.7 33,-0.1 2,-0.2 -0.711 26.9 -90.4-108.6 156.4 11.6 19.4 -20.3 9 8 A Q T 3 S+ 0 0 168 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 -0.500 117.7 29.4 -63.2 128.5 8.2 20.8 -21.1 10 9 A G T 3 S+ 0 0 53 1,-0.4 -1,-0.2 -2,-0.2 5,-0.1 -0.039 88.8 129.9 107.7 -29.9 6.5 21.4 -17.8 11 10 A D < - 0 0 32 -3,-1.7 -1,-0.4 4,-0.1 2,-0.3 -0.252 34.9-173.0 -55.2 143.8 9.7 22.1 -15.9 12 11 A T > - 0 0 68 -3,-0.1 4,-2.1 1,-0.1 5,-0.2 -0.829 40.6-105.7-127.4 167.3 9.8 25.2 -13.8 13 12 A L H > S+ 0 0 49 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.916 123.0 51.0 -61.8 -40.3 12.8 26.6 -11.9 14 13 A N H > S+ 0 0 118 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.905 110.0 47.7 -60.6 -44.9 11.2 25.4 -8.7 15 14 A S H > S+ 0 0 37 2,-0.2 4,-2.2 1,-0.2 104,-0.2 0.873 111.2 50.0 -71.3 -34.6 10.6 21.9 -9.9 16 15 A I H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.932 110.1 50.7 -68.9 -44.2 14.1 21.4 -11.3 17 16 A A H <>S+ 0 0 4 -4,-2.1 5,-2.8 -5,-0.2 4,-0.4 0.929 112.1 47.7 -56.8 -45.4 15.7 22.6 -8.1 18 17 A A H ><5S+ 0 0 49 -4,-2.1 3,-0.8 1,-0.2 102,-0.3 0.877 108.3 54.8 -63.9 -40.3 13.5 20.1 -6.1 19 18 A D H 3<5S+ 0 0 33 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.855 115.1 39.0 -61.9 -35.1 14.4 17.3 -8.5 20 19 A F T 3<5S- 0 0 7 -4,-1.9 -1,-0.2 -3,-0.1 -2,-0.2 0.348 112.0-117.3-101.9 8.9 18.1 17.9 -7.9 21 20 A R T < 5S+ 0 0 85 -3,-0.8 2,-0.2 -4,-0.4 -3,-0.2 0.833 75.7 114.3 63.8 36.7 17.8 18.6 -4.2 22 21 A I < - 0 0 47 -5,-2.8 -1,-0.2 -6,-0.2 2,-0.2 -0.790 68.7 -94.7-130.0 172.7 19.1 22.2 -4.6 23 22 A S > - 0 0 63 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.567 26.2-125.8 -86.2 152.2 17.9 25.8 -4.2 24 23 A T H > S+ 0 0 54 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.865 113.7 58.7 -62.8 -32.4 16.6 27.9 -7.1 25 24 A A H > S+ 0 0 65 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.903 106.3 45.8 -62.0 -43.3 19.2 30.4 -6.1 26 25 A A H > S+ 0 0 29 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.900 112.7 51.0 -66.0 -41.9 22.0 27.9 -6.6 27 26 A L H X S+ 0 0 1 -4,-2.2 4,-0.6 1,-0.2 -2,-0.2 0.915 111.8 48.0 -59.4 -43.8 20.5 26.9 -9.9 28 27 A L H < S+ 0 0 48 -4,-2.9 3,-0.4 1,-0.2 6,-0.3 0.855 108.8 53.4 -66.7 -36.1 20.3 30.5 -10.9 29 28 A Q H < S+ 0 0 160 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.894 108.4 49.1 -65.7 -39.9 23.9 31.2 -9.9 30 29 A A H < S+ 0 0 38 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.627 123.5 34.4 -73.6 -13.6 25.2 28.3 -12.0 31 30 A N >< + 0 0 18 -4,-0.6 3,-2.4 -3,-0.4 -1,-0.3 -0.599 67.3 175.7-142.4 73.0 23.2 29.6 -14.9 32 31 A P G > S+ 0 0 98 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.796 77.4 65.5 -53.2 -33.1 23.1 33.4 -14.8 33 32 A S G > S+ 0 0 98 1,-0.3 3,-1.2 2,-0.1 -5,-0.1 0.633 80.9 78.6 -68.1 -13.3 21.2 33.6 -18.1 34 33 A L G X + 0 0 3 -3,-2.4 3,-3.3 -6,-0.3 -1,-0.3 0.574 63.6 96.8 -70.3 -7.2 18.2 31.9 -16.5 35 34 A Q G < S+ 0 0 156 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.1 0.577 83.9 52.0 -55.5 -8.5 17.5 35.4 -15.0 36 35 A A G < S- 0 0 97 -3,-1.2 -1,-0.3 1,-0.4 -2,-0.2 0.168 120.0-106.2-115.0 14.2 15.2 35.6 -18.0 37 36 A G < - 0 0 31 -3,-3.3 -1,-0.4 2,-0.0 2,-0.2 -0.273 43.6 -53.6 92.9-176.1 13.3 32.3 -17.3 38 37 A L - 0 0 46 -27,-0.1 2,-0.3 -3,-0.1 -25,-0.0 -0.591 32.2-162.5-105.2 161.5 13.2 28.8 -18.8 39 38 A T > - 0 0 92 -2,-0.2 3,-1.8 3,-0.0 -32,-0.2 -0.971 29.5-113.6-143.0 125.1 12.7 27.3 -22.3 40 39 A A T 3 S+ 0 0 44 -2,-0.3 -32,-0.2 1,-0.2 3,-0.1 -0.311 101.7 23.8 -57.5 135.4 11.8 23.7 -23.0 41 40 A G T 3 S+ 0 0 60 -34,-2.1 -1,-0.2 1,-0.4 -33,-0.1 0.133 92.0 120.0 95.9 -21.0 14.6 21.9 -24.9 42 41 A Q < - 0 0 54 -3,-1.8 -35,-2.6 -36,-0.1 -1,-0.4 -0.396 60.1-126.9 -72.9 155.9 17.4 24.2 -23.7 43 42 A S E +A 6 0A 66 -37,-0.2 2,-0.3 -3,-0.1 -37,-0.2 -0.860 28.8 177.8-106.3 141.9 20.3 22.7 -21.7 44 43 A I E -A 5 0A 5 -39,-2.3 -39,-3.6 -2,-0.4 2,-0.4 -0.910 28.6-107.2-137.1 163.3 21.5 24.0 -18.3 45 44 A V E -A 4 0A 39 -2,-0.3 -41,-0.2 -41,-0.2 -15,-0.1 -0.749 17.3-149.4 -94.6 137.4 24.1 23.1 -15.7 46 45 A I E > -A 3 0A 1 -43,-2.5 3,-1.0 -2,-0.4 -43,-0.7 -0.927 28.1-130.6-103.6 115.4 23.2 21.5 -12.4 47 46 A P T 3 S+ 0 0 39 0, 0.0 -45,-0.1 0, 0.0 -20,-0.0 -0.284 78.0 20.2 -69.5 148.0 25.8 22.6 -9.8 48 47 A G T 3 S+ 0 0 86 1,-0.2 -46,-0.1 -45,-0.0 0, 0.0 0.393 94.5 109.2 87.5 -2.6 27.7 20.3 -7.5 49 48 A L < - 0 0 27 -3,-1.0 -46,-0.4 -46,-0.1 -1,-0.2 -0.790 66.3-113.1-109.7 153.1 27.2 17.0 -9.4 50 49 A P - 0 0 55 0, 0.0 -48,-0.1 0, 0.0 -1,-0.1 -0.297 42.8 -88.3 -76.4 164.0 29.6 14.9 -11.4 51 50 A D > - 0 0 49 1,-0.2 3,-1.3 -48,-0.1 4,-0.3 -0.631 31.4-160.3 -75.9 113.6 29.5 14.4 -15.2 52 51 A P G > S+ 0 0 3 0, 0.0 3,-1.1 0, 0.0 108,-0.3 0.791 84.9 66.6 -63.0 -25.4 27.2 11.4 -16.0 53 52 A Y G 3 S+ 0 0 143 1,-0.3 -2,-0.0 106,-0.1 -50,-0.0 0.489 93.6 55.0 -84.9 -1.2 28.7 11.0 -19.4 54 53 A T G < S+ 0 0 111 -3,-1.3 -1,-0.3 2,-0.0 -3,-0.0 0.453 87.6 96.7 -96.7 -4.8 32.2 9.9 -18.3 55 54 A I < - 0 0 26 -3,-1.1 105,-0.2 -4,-0.3 100,-0.0 -0.753 61.8-158.4 -90.7 122.7 30.7 7.1 -16.2 56 55 A P + 0 0 56 0, 0.0 17,-2.7 0, 0.0 18,-0.3 0.638 66.7 90.9 -80.0 -11.8 30.8 3.8 -18.1 57 56 A Y E -B 72 0B 61 15,-0.2 103,-0.6 16,-0.1 2,-0.3 -0.546 53.0-178.6 -79.9 148.3 28.0 2.3 -16.0 58 57 A H E -Bc 71 160B 56 13,-2.1 13,-2.9 -2,-0.2 2,-0.4 -0.985 13.9-149.3-147.4 135.5 24.4 2.6 -17.0 59 58 A I E -Bc 70 161B 0 101,-2.5 103,-2.8 -2,-0.3 2,-0.5 -0.905 8.7-166.9-109.5 132.9 21.3 1.3 -15.2 60 59 A A E -Bc 69 162B 38 9,-2.8 9,-3.2 -2,-0.4 2,-0.5 -0.982 3.9-164.3-120.1 126.8 18.1 0.2 -17.1 61 60 A V E -Bc 68 163B 1 101,-3.0 103,-2.9 -2,-0.5 2,-0.6 -0.934 4.4-163.7-112.7 129.4 14.8 -0.3 -15.2 62 61 A S E >> -Bc 67 164B 32 5,-2.4 5,-1.5 -2,-0.5 4,-1.2 -0.952 4.9-168.9-111.1 115.4 11.9 -2.2 -16.7 63 62 A I T 45S+ 0 0 23 101,-2.7 102,-0.2 -2,-0.6 -1,-0.2 0.914 90.4 48.1 -66.0 -42.6 8.6 -1.6 -14.9 64 63 A G T 45S+ 0 0 49 100,-0.3 -1,-0.2 1,-0.2 101,-0.1 0.923 117.8 38.5 -64.2 -47.6 6.9 -4.4 -16.8 65 64 A A T 45S- 0 0 62 2,-0.1 -1,-0.2 100,-0.1 -2,-0.2 0.618 101.7-132.9 -78.9 -13.3 9.7 -7.0 -16.2 66 65 A K T <5 + 0 0 53 -4,-1.2 16,-1.8 1,-0.2 2,-0.3 0.920 61.1 130.8 58.0 47.2 10.3 -5.8 -12.6 67 66 A T E < -BD 62 81B 36 -5,-1.5 -5,-2.4 14,-0.2 2,-0.5 -0.942 51.0-155.7-129.6 151.1 14.0 -5.7 -13.2 68 67 A L E -BD 61 80B 0 12,-2.4 12,-2.7 -2,-0.3 2,-0.5 -0.996 21.4-164.4-119.9 120.9 17.0 -3.4 -12.7 69 68 A T E -BD 60 79B 29 -9,-3.2 -9,-2.8 -2,-0.5 2,-0.5 -0.929 5.1-155.9-113.6 121.6 19.8 -4.2 -15.1 70 69 A L E -BD 59 78B 0 8,-2.7 7,-3.3 -2,-0.5 8,-1.6 -0.843 15.1-173.8 -98.4 126.8 23.3 -2.8 -14.6 71 70 A S E -BD 58 76B 22 -13,-2.9 -13,-2.1 -2,-0.5 2,-0.5 -0.893 19.5-154.0-118.9 151.2 25.6 -2.5 -17.7 72 71 A L E > S-BD 57 75B 29 3,-3.0 3,-1.8 -2,-0.3 -15,-0.2 -0.977 85.0 -25.9-120.4 112.2 29.2 -1.6 -18.1 73 72 A N T 3 S- 0 0 118 -17,-2.7 -16,-0.1 -2,-0.5 -1,-0.1 0.905 128.1 -45.7 47.5 52.1 29.8 -0.1 -21.6 74 73 A N T 3 S+ 0 0 169 -18,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.427 116.2 115.3 76.8 -2.3 26.9 -1.9 -23.2 75 74 A R E < -D 72 0B 151 -3,-1.8 -3,-3.0 0, 0.0 2,-0.3 -0.900 69.9-124.7-100.4 122.7 27.8 -5.2 -21.5 76 75 A V E +D 71 0B 89 -2,-0.6 -5,-0.3 -5,-0.2 3,-0.1 -0.499 35.1 169.2 -68.2 127.7 25.2 -6.5 -19.0 77 76 A M E + 0 0 78 -7,-3.3 2,-0.3 1,-0.4 -6,-0.2 0.761 61.0 7.6-109.6 -39.2 26.9 -7.1 -15.6 78 77 A K E -D 70 0B 83 -8,-1.6 -8,-2.7 2,-0.0 2,-0.4 -0.995 51.5-163.1-145.2 148.8 24.0 -7.6 -13.1 79 78 A T E -D 69 0B 85 -2,-0.3 -10,-0.2 -10,-0.2 -12,-0.0 -0.994 17.3-176.0-132.1 127.0 20.2 -8.1 -13.2 80 79 A Y E -D 68 0B 8 -12,-2.7 -12,-2.4 -2,-0.4 2,-0.2 -0.931 25.6-120.0-123.3 145.7 18.1 -7.7 -10.1 81 80 A P E -D 67 0B 56 0, 0.0 63,-0.5 0, 0.0 2,-0.3 -0.570 38.5-173.7 -77.2 148.9 14.4 -8.1 -9.2 82 81 A I - 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0 0 7 16,-2.6 2,-0.3 -2,-0.5 -1,-0.1 0.646 53.1 -15.5-116.8 -16.9 22.5 12.1 -7.3 100 99 A N E -G 115 0C 60 15,-0.7 15,-2.3 56,-0.1 -1,-0.4 -0.967 57.2-143.5-169.3 178.0 23.4 11.1 -3.8 101 100 A R E -G 114 0C 67 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.992 5.0-156.2-154.4 159.3 23.1 8.3 -1.3 102 101 A Q E -G 113 0C 101 11,-2.4 11,-2.2 -2,-0.3 2,-0.2 -0.987 17.6-142.6-140.5 120.1 22.6 7.4 2.4 103 102 A R E S+G 112 0C 154 -2,-0.4 9,-0.2 1,-0.2 8,-0.1 -0.544 80.2 9.9 -79.8 151.4 23.8 4.2 4.1 104 103 A N + 0 0 124 7,-2.2 -1,-0.2 -2,-0.2 7,-0.2 0.859 67.7 159.3 53.4 47.0 21.7 2.5 6.7 105 104 A P - 0 0 27 0, 0.0 6,-0.2 0, 0.0 5,-0.1 0.820 31.3-168.5 -70.9 -27.0 18.5 4.6 6.3 106 105 A G > + 0 0 29 4,-2.5 3,-1.9 1,-0.2 4,-0.2 -0.100 43.6 66.2 72.3-170.6 16.4 1.8 7.9 107 106 A G G > S- 0 0 49 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 -0.219 124.2 -15.5 54.4-139.1 12.7 1.5 8.1 108 107 A P G 3 S+ 0 0 63 0, 0.0 -1,-0.3 0, 0.0 19,-0.3 0.668 136.9 65.5 -68.2 -11.9 11.1 0.8 4.7 109 108 A F G X S- 0 0 80 -3,-1.9 16,-2.0 1,-0.2 3,-0.9 0.612 83.4-174.0 -87.5 -13.4 14.3 2.0 3.1 110 109 A G T < - 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