==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 15-SEP-11 4A1I . 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 . 1316 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 53615.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 868 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 104 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 301 22.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 0.7 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 . 89 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 169 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 159 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 1 9 6 0 8 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 16 0 0 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 . 9 0 12 13 7 16 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 . 16 0 0 16 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 37 0, 0.0 2,-0.3 0, 0.0 736,-0.0 0.000 360.0 360.0 360.0-175.1 4.7 27.9 15.8 2 1 A M - 0 0 46 48,-0.2 2,-0.2 45,-0.0 49,-0.1 -1.000 360.0-116.4-140.7 140.8 2.6 24.7 16.0 3 2 A L E -A 46 0A 0 46,-1.1 43,-2.9 43,-0.6 2,-0.3 -0.528 33.8-154.4 -71.9 139.1 3.4 21.0 16.6 4 3 A T E -A 45 0A 22 41,-0.2 2,-0.4 -2,-0.2 41,-0.2 -0.877 8.3-158.7-118.5 153.3 2.8 18.7 13.7 5 4 A Y E -A 44 0A 37 39,-2.6 39,-2.8 -2,-0.3 2,-0.7 -0.990 15.3-135.4-129.5 136.3 2.0 15.0 13.4 6 5 A Q E -A 43 0A 17 -2,-0.4 37,-0.2 37,-0.2 36,-0.1 -0.826 27.3-126.6 -95.8 116.6 2.5 12.7 10.4 7 6 A V - 0 0 3 35,-2.9 34,-3.4 -2,-0.7 2,-0.3 -0.305 23.6-162.1 -60.5 136.6 -0.5 10.5 9.9 8 7 A K > - 0 0 75 32,-0.2 3,-2.3 33,-0.1 1160,-0.1 -0.893 34.1 -88.5-115.7 153.5 0.1 6.7 9.6 9 8 A Q T 3 S+ 0 0 97 -2,-0.3 3,-0.1 1,-0.3 30,-0.1 -0.336 116.7 35.9 -58.3 138.2 -2.2 4.1 8.1 10 9 A G T 3 S+ 0 0 40 1,-0.4 -1,-0.3 1156,-0.1 5,-0.1 0.076 87.8 128.1 102.0 -23.3 -4.5 2.8 10.9 11 10 A D < - 0 0 19 -3,-2.3 -1,-0.4 4,-0.1 2,-0.3 -0.318 36.1-173.1 -63.2 147.5 -4.8 6.2 12.5 12 11 A T > - 0 0 72 -3,-0.1 4,-2.2 1,-0.1 5,-0.3 -0.870 41.2-103.1-130.8 169.5 -8.2 7.6 13.3 13 12 A L H > S+ 0 0 51 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.925 124.2 46.7 -55.8 -44.3 -9.4 11.0 14.5 14 13 A N H > S+ 0 0 56 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.854 109.6 50.6 -68.2 -39.1 -10.0 9.3 17.9 15 14 A S H > S+ 0 0 39 2,-0.2 4,-1.8 1,-0.2 104,-0.2 0.895 114.0 45.6 -68.6 -38.7 -6.6 7.5 18.1 16 15 A I H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.912 112.2 51.8 -67.8 -41.4 -4.8 10.7 17.3 17 16 A A H X>S+ 0 0 4 -4,-2.1 5,-2.2 -5,-0.3 4,-0.6 0.875 109.8 49.3 -62.9 -38.6 -6.9 12.7 19.8 18 17 A A H <5S+ 0 0 20 -4,-2.1 3,-0.3 1,-0.2 102,-0.3 0.857 109.7 51.6 -69.7 -37.2 -6.1 10.1 22.5 19 18 A D H <5S+ 0 0 31 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.859 118.9 35.9 -66.2 -38.2 -2.4 10.3 21.8 20 19 A F H <5S- 0 0 5 -4,-2.0 -1,-0.2 2,-0.1 -2,-0.2 0.349 106.4-123.0-102.5 7.2 -2.3 14.1 22.0 21 20 A R T <5 + 0 0 13 -4,-0.6 2,-0.3 -3,-0.3 -3,-0.2 0.895 69.2 121.4 55.2 47.6 -4.9 14.5 24.8 22 21 A I < - 0 0 24 -5,-2.2 -1,-0.2 -6,-0.1 2,-0.2 -0.864 66.2 -98.9-130.3 166.0 -7.2 16.7 22.8 23 22 A S > - 0 0 51 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.533 27.7-122.7 -79.9 154.6 -10.8 16.6 21.7 24 23 A T H > S+ 0 0 48 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.799 115.7 60.1 -65.0 -26.9 -11.6 15.5 18.1 25 24 A A H > S+ 0 0 65 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.916 105.8 45.8 -63.8 -43.1 -13.4 18.9 17.8 26 25 A A H > S+ 0 0 25 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.924 113.5 49.7 -64.9 -43.4 -10.0 20.6 18.5 27 26 A L H X S+ 0 0 0 -4,-2.2 4,-0.7 1,-0.2 -2,-0.2 0.924 114.2 44.3 -60.9 -46.7 -8.2 18.3 16.1 28 27 A L H >< S+ 0 0 60 -4,-2.6 3,-0.8 1,-0.2 6,-0.2 0.901 110.0 54.8 -66.3 -41.6 -10.8 19.0 13.3 29 28 A Q H 3< S+ 0 0 166 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.882 110.3 46.2 -61.4 -38.4 -10.9 22.7 13.9 30 29 A A H 3< S+ 0 0 17 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.629 122.4 38.0 -76.9 -14.6 -7.1 22.9 13.5 31 30 A N X< + 0 0 4 -3,-0.8 3,-2.2 -4,-0.7 4,-0.3 -0.583 62.2 172.8-139.1 72.7 -7.3 20.8 10.4 32 31 A P G > S+ 0 0 103 0, 0.0 3,-0.9 0, 0.0 4,-0.2 0.745 77.3 65.1 -55.8 -24.8 -10.4 21.5 8.3 33 32 A S G > S+ 0 0 75 1,-0.2 3,-1.8 2,-0.1 4,-0.2 0.686 79.3 81.3 -73.0 -18.8 -9.1 19.2 5.5 34 33 A L G X S+ 0 0 5 -3,-2.2 3,-2.1 1,-0.3 -1,-0.2 0.762 75.2 72.3 -63.3 -24.8 -9.4 16.1 7.6 35 34 A Q G < S+ 0 0 182 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.1 0.808 92.2 58.9 -60.8 -25.3 -13.1 15.7 6.9 36 35 A A G < S- 0 0 104 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.564 125.8 -78.4 -79.3 -9.2 -12.1 14.7 3.4 37 36 A G < - 0 0 35 -3,-2.1 2,-0.5 -4,-0.2 -1,-0.3 -0.516 37.7 -90.9 133.5 160.7 -10.1 11.8 4.8 38 37 A L - 0 0 46 -2,-0.2 2,-0.4 -3,-0.1 -4,-0.0 -0.928 35.6-168.1-103.6 130.5 -6.9 10.8 6.5 39 38 A T > - 0 0 90 -2,-0.5 3,-2.0 -30,-0.1 -32,-0.2 -0.979 28.8-110.3-118.7 133.5 -4.0 9.8 4.2 40 39 A A T 3 S+ 0 0 10 -2,-0.4 -32,-0.2 1,-0.2 3,-0.1 -0.332 104.7 27.7 -54.4 132.7 -0.9 8.1 5.5 41 40 A G T 3 S+ 0 0 2 -34,-3.4 -1,-0.2 1,-0.4 -33,-0.1 0.167 88.5 126.4 100.7 -18.3 2.1 10.5 5.2 42 41 A Q < - 0 0 43 -3,-2.0 -35,-2.9 -36,-0.1 2,-0.5 -0.424 55.7-131.2 -74.4 147.8 0.1 13.7 5.5 43 42 A S E -A 6 0A 20 -37,-0.2 696,-0.3 -2,-0.1 2,-0.3 -0.874 25.8-176.0-101.8 132.8 1.1 16.2 8.2 44 43 A I E -A 5 0A 2 -39,-2.8 -39,-2.6 -2,-0.5 2,-0.4 -0.835 25.6-110.5-123.0 161.3 -1.5 17.7 10.5 45 44 A V E -A 4 0A 2 -2,-0.3 -41,-0.2 -41,-0.2 -15,-0.1 -0.761 17.1-151.1 -94.2 136.5 -1.4 20.3 13.2 46 45 A I E > -A 3 0A 0 -43,-2.9 3,-0.8 -2,-0.4 -43,-0.6 -0.923 23.7-140.6-105.8 111.1 -1.8 19.4 16.9 47 46 A P T 3 S+ 0 0 34 0, 0.0 -20,-0.1 0, 0.0 -45,-0.0 -0.199 75.1 38.0 -71.2 161.1 -3.4 22.5 18.6 48 47 A G T 3 S+ 0 0 86 1,-0.2 -46,-0.0 -22,-0.1 -22,-0.0 0.335 99.7 86.6 88.1 -6.5 -2.4 23.7 22.1 49 48 A L < - 0 0 15 -3,-0.8 -46,-1.1 -46,-0.1 -1,-0.2 -0.947 69.4-126.9-129.6 147.6 1.3 23.0 21.7 50 49 A P - 0 0 30 0, 0.0 -48,-0.2 0, 0.0 -4,-0.1 -0.187 48.6 -71.9 -77.2 175.0 4.3 24.9 20.3 51 50 A D >> - 0 0 32 1,-0.2 3,-1.6 -49,-0.1 4,-0.6 -0.606 40.9-147.8 -63.8 120.6 6.8 23.8 17.7 52 51 A P T 34 S+ 0 0 1 0, 0.0 3,-0.5 0, 0.0 108,-0.3 0.767 96.5 64.1 -66.1 -22.4 8.9 21.3 19.6 53 52 A Y T 34 S+ 0 0 21 1,-0.2 -2,-0.1 106,-0.1 106,-0.0 0.488 95.9 58.7 -80.5 -2.4 11.9 22.4 17.5 54 53 A T T <4 S+ 0 0 31 -3,-1.6 -1,-0.2 431,-0.0 431,-0.1 0.673 87.3 86.5 -93.5 -24.0 11.6 25.8 19.1 55 54 A I S < S- 0 0 3 -4,-0.6 105,-0.2 -3,-0.5 431,-0.1 -0.679 70.9-150.5 -80.2 126.1 12.1 24.4 22.6 56 55 A P + 0 0 17 0, 0.0 17,-2.5 0, 0.0 18,-0.5 0.477 67.6 92.7 -79.9 -3.5 15.8 24.1 23.4 57 56 A Y E -B 72 0B 1 15,-0.2 103,-0.7 16,-0.1 2,-0.3 -0.639 50.5-176.3 -92.6 150.1 15.4 21.1 25.7 58 57 A H E -Bc 71 160B 42 13,-1.9 13,-2.6 -2,-0.3 2,-0.5 -0.975 11.6-153.0-145.2 130.1 15.6 17.5 24.7 59 58 A I E -Bc 70 161B 0 101,-2.9 103,-3.0 -2,-0.3 2,-0.5 -0.896 8.0-166.3-106.5 130.0 15.0 14.4 26.8 60 59 A A E -Bc 69 162B 43 9,-2.8 9,-3.2 -2,-0.5 2,-0.5 -0.973 3.2-166.2-117.5 122.3 16.7 11.1 26.0 61 60 A V E -Bc 68 163B 3 101,-3.2 103,-2.9 -2,-0.5 2,-0.5 -0.907 3.1-164.3-108.4 131.7 15.5 7.9 27.7 62 61 A S E >> -Bc 67 164B 13 5,-2.6 5,-1.4 -2,-0.5 4,-1.3 -0.962 8.1-168.5-115.5 117.2 17.5 4.7 27.6 63 62 A I T 45S+ 0 0 2 101,-2.6 102,-0.2 -2,-0.5 -1,-0.2 0.906 91.2 50.0 -66.9 -39.8 15.6 1.6 28.5 64 63 A G T 45S+ 0 0 15 472,-0.4 -1,-0.2 100,-0.3 473,-0.2 0.932 117.6 37.3 -63.5 -49.2 18.9 -0.3 28.8 65 64 A A T 45S- 0 0 46 471,-0.3 -1,-0.2 2,-0.1 -2,-0.2 0.618 100.2-132.8 -78.6 -14.1 20.7 2.2 31.0 66 65 A K T <5 + 0 0 42 -4,-1.3 16,-2.0 1,-0.2 2,-0.4 0.924 63.1 129.4 57.2 46.2 17.5 3.0 33.0 67 66 A T E < -BD 62 81B 33 -5,-1.4 -5,-2.6 14,-0.2 2,-0.5 -0.975 51.7-155.9-133.9 146.7 18.3 6.7 32.6 68 67 A L E -BD 61 80B 0 12,-2.6 12,-2.9 -2,-0.4 2,-0.4 -0.992 20.8-163.3-115.4 122.1 16.5 9.8 31.6 69 68 A T E -BD 60 79B 20 -9,-3.2 -9,-2.8 -2,-0.5 2,-0.5 -0.913 5.5-152.7-110.8 133.1 19.0 12.5 30.4 70 69 A L E -BD 59 78B 0 8,-3.1 7,-3.0 -2,-0.4 8,-1.5 -0.900 14.1-171.4-105.0 125.7 18.0 16.2 30.0 71 70 A S E -BD 58 76B 3 -13,-2.6 -13,-1.9 -2,-0.5 2,-0.4 -0.908 11.5-160.1-117.1 148.4 19.9 18.3 27.4 72 71 A L E > S-BD 57 75B 28 3,-2.7 3,-1.4 -2,-0.4 -15,-0.2 -0.989 82.4 -14.7-126.7 120.1 19.8 22.0 26.8 73 72 A N T 3 S- 0 0 74 -17,-2.5 595,-0.2 -2,-0.4 -1,-0.1 0.888 130.5 -54.6 51.0 41.2 21.0 23.3 23.5 74 73 A N T 3 S+ 0 0 41 -18,-0.5 2,-0.4 1,-0.2 596,-0.3 0.651 114.4 118.0 66.4 20.9 22.5 19.9 22.9 75 74 A R E < -D 72 0B 125 -3,-1.4 -3,-2.7 594,-0.1 2,-0.3 -0.965 69.2-120.6-110.8 131.4 24.5 20.0 26.1 76 75 A V E +D 71 0B 49 628,-2.6 -5,-0.3 -2,-0.4 3,-0.1 -0.542 38.8 165.9 -69.0 129.2 23.8 17.3 28.7 77 76 A M E + 0 0 68 -7,-3.0 2,-0.3 1,-0.4 -6,-0.2 0.699 58.2 7.1-116.5 -29.4 22.8 19.0 31.9 78 77 A K E -D 70 0B 81 -8,-1.5 -8,-3.1 2,-0.0 -1,-0.4 -0.993 51.6-159.3-154.8 146.9 21.2 16.3 34.2 79 78 A T E -D 69 0B 71 -2,-0.3 -10,-0.2 -10,-0.2 -12,-0.0 -0.995 13.3-167.9-128.4 138.3 20.7 12.6 34.3 80 79 A Y E -D 68 0B 2 -12,-2.9 -12,-2.6 -2,-0.4 2,-0.2 -0.957 23.4-119.9-125.3 143.8 18.1 10.7 36.4 81 80 A P E -D 67 0B 57 0, 0.0 63,-0.4 0, 0.0 2,-0.3 -0.573 40.5-174.0 -74.5 144.9 17.6 7.1 37.3 82 81 A I - 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0 0 9 16,-3.0 2,-0.3 -2,-0.5 -1,-0.2 0.829 52.5 -25.2-104.0 -44.9 1.8 16.9 26.1 100 99 A N E -G 115 0C 52 15,-0.5 15,-2.3 56,-0.1 -1,-0.4 -0.931 56.6-141.5-158.9-177.2 0.4 18.1 29.4 101 100 A R E -G 114 0C 61 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.992 5.2-158.0-154.3 152.6 1.0 17.7 33.1 102 101 A Q E -G 113 0C 126 11,-2.4 11,-2.2 -2,-0.3 2,-0.2 -0.982 23.4-129.8-139.1 128.2 -0.8 17.4 36.4 103 102 A R E S-G 112 0C 86 -2,-0.4 9,-0.3 1,-0.2 8,-0.1 -0.507 79.6 -8.6 -77.2 138.4 0.7 18.3 39.8 104 103 A N + 0 0 115 7,-2.9 -1,-0.2 -2,-0.2 7,-0.2 0.857 64.5 168.1 44.7 58.9 0.5 15.8 42.7 105 104 A P - 0 0 55 0, 0.0 6,-0.2 0, 0.0 -1,-0.1 0.807 33.8-159.8 -67.5 -27.6 -1.8 13.2 41.2 106 105 A G > + 0 0 23 4,-2.5 3,-1.8 1,-0.2 21,-0.1 -0.148 49.5 70.3 78.5-173.2 -0.9 10.9 44.1 107 106 A G G > S- 0 0 46 1,-0.3 3,-1.4 2,-0.2 -1,-0.2 -0.336 123.1 -16.3 57.8-142.4 -1.2 7.2 44.5 108 107 A P G 3 S+ 0 0 37 0, 0.0 -1,-0.3 0, 0.0 19,-0.2 0.593 137.6 64.5 -67.9 -7.6 1.2 5.3 42.3 109 108 A F G X S- 0 0 55 -3,-1.8 16,-1.9 1,-0.2 3,-1.1 0.610 83.7-176.4 -93.3 -13.0 1.8 8.5 40.3 110 109 A G T < - 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