==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-OCT-11 4A52 . COMPND 2 MOLECULE: PUTATIVE L, D-TRANSPEPTIDASE YKUD; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS SUBSP. SUBTILIS STR. . AUTHOR L.LECOQ,J.SIMORRE,C.BOUGAULT,M.ARTHUR,J.HUGONNET,C.VECKERLE, . 169 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9081.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 103 60.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 18.3 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 . 0 0.0 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 . 21 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 12.4 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 1 1 0 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 0 1 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 . 0 1 2 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 1 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 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 G 0 0 125 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-177.3 15.1 -16.3 -9.2 2 2 A R - 0 0 169 1,-0.1 2,-0.0 54,-0.0 0, 0.0 -0.698 360.0-123.8 -87.4 134.9 12.7 -13.7 -8.1 3 3 A K - 0 0 126 -2,-0.4 50,-2.9 50,-0.1 2,-0.2 -0.235 20.2-113.2 -74.3 157.3 14.2 -10.2 -7.5 4 4 A L E -A 52 0A 77 48,-0.4 49,-0.2 1,-0.1 -1,-0.1 -0.495 46.1 -79.5 -85.2 168.3 13.9 -8.2 -4.3 5 5 A L E -A 48 0A 0 46,-3.0 43,-2.1 43,-0.9 2,-0.4 -0.244 33.5-150.1 -76.9 149.5 11.9 -5.0 -4.0 6 6 A T E -A 47 0A 61 41,-0.2 2,-0.3 46,-0.1 41,-0.2 -0.919 11.9-174.0-114.2 148.9 12.8 -1.5 -5.1 7 7 A Y E -A 46 0A 5 39,-2.8 39,-3.4 -2,-0.4 2,-0.5 -0.957 13.6-153.3-134.4 148.4 11.7 1.8 -3.6 8 8 A Q E -A 45 0A 97 -2,-0.3 37,-0.3 37,-0.3 89,-0.2 -0.964 24.0-137.7-129.9 114.5 12.2 5.4 -4.6 9 9 A V - 0 0 0 35,-2.1 34,-3.6 -2,-0.5 2,-0.3 -0.224 9.8-129.9 -77.5 158.6 12.1 7.8 -1.8 10 10 A K > - 0 0 66 32,-0.3 3,-2.3 33,-0.1 -1,-0.1 -0.776 42.0 -73.6-112.4 153.1 10.4 11.1 -1.8 11 11 A Q T 3 S+ 0 0 166 -2,-0.3 -1,-0.1 1,-0.3 30,-0.1 -0.169 119.6 23.3 -51.2 116.2 11.8 14.5 -0.8 12 12 A G T 3 S+ 0 0 65 1,-0.3 -1,-0.3 28,-0.1 29,-0.0 0.233 85.6 140.0 114.9 -11.6 12.1 14.7 3.0 13 13 A D < - 0 0 24 -3,-2.3 27,-0.4 1,-0.0 -1,-0.3 -0.213 34.9-152.7 -63.1 154.0 12.2 10.9 3.8 14 14 A T > - 0 0 76 25,-0.1 4,-2.4 1,-0.1 5,-0.3 -0.947 22.9-111.3-134.0 155.0 14.6 9.6 6.5 15 15 A L H > S+ 0 0 35 -2,-0.3 4,-2.6 1,-0.2 5,-0.1 0.883 112.1 38.5 -48.6 -59.0 16.4 6.3 7.1 16 16 A N H > S+ 0 0 115 1,-0.2 4,-2.2 2,-0.2 5,-0.4 0.909 115.6 53.3 -65.3 -43.1 14.6 5.0 10.2 17 17 A S H 4 S+ 0 0 46 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.873 113.4 43.1 -58.0 -43.1 11.2 6.2 9.1 18 18 A I H X S+ 0 0 3 -4,-2.4 4,-1.5 2,-0.2 -1,-0.2 0.858 110.0 56.5 -74.5 -41.1 11.6 4.4 5.8 19 19 A A H ><>S+ 0 0 1 -4,-2.6 5,-1.3 -5,-0.3 3,-1.1 0.987 116.9 32.3 -56.3 -64.4 13.0 1.2 7.3 20 20 A A T 3<5S+ 0 0 58 -4,-2.2 3,-0.3 1,-0.3 -1,-0.2 0.588 110.1 67.6 -79.3 -4.5 10.2 0.5 9.7 21 21 A D T 345S+ 0 0 10 -4,-0.4 -1,-0.3 -5,-0.4 -2,-0.2 0.810 106.8 41.7 -65.5 -34.3 8.0 2.0 7.1 22 22 A F T <<5S- 0 0 3 -4,-1.5 -2,-0.3 -3,-1.1 -1,-0.2 0.202 124.4-114.0 -95.2 16.9 9.1 -1.1 5.3 23 23 A R T 5S+ 0 0 104 -3,-0.3 -3,-0.3 1,-0.2 2,-0.2 0.901 83.2 99.3 55.1 48.4 8.6 -3.1 8.5 24 24 A I S > - 0 0 80 -2,-0.2 4,-2.1 1,-0.1 3,-0.7 -0.790 28.1-131.1-100.1 145.0 15.6 -2.6 10.3 26 26 A T H 3> S+ 0 0 39 -2,-0.3 4,-1.6 1,-0.3 5,-0.1 0.869 110.4 58.7 -60.8 -35.9 17.5 0.4 9.0 27 27 A A H 3> S+ 0 0 54 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.819 105.6 47.8 -63.0 -32.7 20.6 -1.8 9.1 28 28 A A H <> S+ 0 0 26 -3,-0.7 4,-1.6 2,-0.2 -1,-0.2 0.891 113.0 46.6 -78.5 -37.5 19.0 -4.3 6.8 29 29 A L H < S+ 0 0 0 -4,-2.1 4,-0.4 1,-0.2 18,-0.2 0.729 115.0 50.4 -73.6 -19.3 17.9 -1.6 4.3 30 30 A L H < S+ 0 0 28 -4,-1.6 -2,-0.2 -5,-0.3 -1,-0.2 0.832 102.1 59.7 -79.0 -38.8 21.4 -0.4 4.8 31 31 A Q H < S+ 0 0 157 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.2 0.910 116.4 33.8 -57.0 -44.3 23.0 -3.8 4.1 32 32 A A S < S+ 0 0 39 -4,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.664 131.9 34.9 -80.9 -20.4 21.4 -3.7 0.8 33 33 A N > + 0 0 18 -4,-0.4 3,-2.3 -5,-0.2 -1,-0.2 -0.605 58.5 174.4-143.3 72.6 21.7 0.0 0.4 34 34 A P G > S+ 0 0 86 0, 0.0 3,-0.8 0, 0.0 4,-0.3 0.541 75.8 77.4 -57.9 -9.1 24.9 1.4 1.9 35 35 A S G >> S+ 0 0 63 1,-0.2 4,-0.9 2,-0.1 3,-0.8 0.872 89.3 58.2 -63.6 -33.5 24.0 4.8 0.4 36 36 A L G <4 S+ 0 0 0 -3,-2.3 -1,-0.2 1,-0.2 -21,-0.1 0.470 73.3 93.4 -81.0 -6.5 21.5 5.1 3.3 37 37 A Q G <4 S+ 0 0 133 -3,-0.8 -1,-0.2 1,-0.2 -2,-0.1 0.910 104.9 29.8 -49.7 -40.6 24.0 4.8 6.2 38 38 A A T <4 S- 0 0 83 -3,-0.8 2,-0.3 -4,-0.3 -1,-0.2 0.886 132.0 -77.2 -84.6 -46.4 24.0 8.4 6.0 39 39 A G < - 0 0 22 -4,-0.9 -1,-0.3 -25,-0.1 2,-0.3 -0.993 42.9 -70.6 174.2-166.9 20.5 8.9 4.7 40 40 A L - 0 0 22 -27,-0.4 2,-0.4 -2,-0.3 -28,-0.1 -0.757 32.7-151.0-114.0 159.0 17.9 8.9 2.0 41 41 A T > - 0 0 82 -2,-0.3 3,-2.4 -30,-0.1 -32,-0.3 -0.995 29.8 -95.8-136.0 135.3 17.5 11.2 -1.0 42 42 A A T 3 S+ 0 0 53 -2,-0.4 -32,-0.3 1,-0.3 3,-0.1 -0.262 112.2 9.4 -46.9 126.7 14.4 12.3 -3.0 43 43 A G T 3 S+ 0 0 43 -34,-3.6 -1,-0.3 1,-0.3 -33,-0.1 0.305 97.3 138.3 81.8 -10.5 14.0 10.2 -6.1 44 44 A Q < - 0 0 47 -3,-2.4 -35,-2.1 -35,-0.1 2,-0.4 -0.346 47.8-134.7 -64.3 152.3 16.7 7.9 -4.8 45 45 A S E -A 8 0A 74 -37,-0.3 2,-0.3 -3,-0.1 -37,-0.3 -0.903 23.9-178.9-118.5 134.7 16.1 4.2 -5.3 46 46 A I E -A 7 0A 1 -39,-3.4 -39,-2.8 -2,-0.4 2,-0.3 -0.942 22.1-124.3-137.1 153.9 16.6 1.6 -2.6 47 47 A V E -A 6 0A 48 -2,-0.3 -41,-0.2 -18,-0.2 -15,-0.2 -0.745 10.9-146.4 -98.8 149.0 16.3 -2.2 -2.3 48 48 A I E > -A 5 0A 1 -43,-2.1 3,-1.9 -2,-0.3 -43,-0.9 -0.836 22.4-145.3-118.2 88.1 14.2 -3.9 0.3 49 49 A P E 3 S+ 0 0 40 0, 0.0 -21,-0.0 0, 0.0 -18,-0.0 -0.226 82.2 23.6 -60.0 140.6 16.0 -7.1 1.2 50 50 A G E 3 S+ 0 0 77 1,-0.2 -46,-0.0 -45,-0.0 0, 0.0 0.308 106.8 95.5 84.0 -7.8 13.9 -10.1 2.0 51 51 A L E < S- 0 0 13 -3,-1.9 -46,-3.0 -46,-0.1 -3,-0.3 -0.966 75.3-124.3-117.6 128.7 11.1 -8.5 0.1 52 52 A P E -A 4 0A 12 0, 0.0 -48,-0.4 0, 0.0 -47,-0.2 -0.112 31.2 -90.5 -69.4 169.2 10.5 -9.5 -3.6 53 53 A D >> - 0 0 21 -50,-2.9 4,-1.4 -49,-0.2 3,-0.7 -0.615 19.0-140.1 -90.9 136.9 10.3 -7.2 -6.6 54 54 A P T 34 S+ 0 0 2 0, 0.0 5,-0.4 0, 0.0 108,-0.2 0.442 101.8 59.5 -76.7 -1.9 7.1 -5.7 -7.8 55 55 A Y T 34 S+ 0 0 166 3,-0.1 -50,-0.0 1,-0.1 106,-0.0 0.702 101.3 51.1 -96.1 -28.8 8.0 -6.2 -11.4 56 56 A T T <4 S+ 0 0 46 -3,-0.7 -1,-0.1 -53,-0.1 -52,-0.0 0.849 107.4 73.1 -65.2 -34.6 8.4 -9.9 -11.0 57 57 A I S < S- 0 0 12 -4,-1.4 2,-0.8 103,-0.2 105,-0.1 -0.643 75.6-154.3 -78.2 126.4 4.9 -9.4 -9.5 58 58 A P + 0 0 62 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.810 51.6 112.1-102.5 96.6 2.1 -8.7 -11.9 59 59 A Y - 0 0 54 -2,-0.8 103,-1.2 -5,-0.4 2,-0.4 -0.929 40.8-169.2-158.9 136.8 -0.4 -6.8 -9.8 60 60 A H E -b 162 0B 63 13,-2.7 2,-0.8 -2,-0.3 103,-0.2 -0.938 6.9-159.0-141.8 108.2 -1.3 -3.1 -10.2 61 61 A I E -b 163 0B 0 101,-4.2 103,-1.9 -2,-0.4 2,-0.8 -0.798 9.9-175.7 -95.1 109.8 -3.4 -1.2 -7.7 62 62 A A E +bC 164 71B 25 9,-2.7 9,-2.8 -2,-0.8 2,-0.7 -0.843 12.0 163.3-110.5 95.4 -5.0 1.8 -9.2 63 63 A V E -bC 165 70B 1 101,-1.4 103,-0.9 -2,-0.8 2,-0.5 -0.881 14.8-171.3-114.3 97.8 -6.8 3.8 -6.6 64 64 A S E >> -bC 166 69B 32 5,-1.0 4,-2.1 -2,-0.7 5,-0.8 -0.777 23.0-146.9 -92.0 130.4 -7.5 7.2 -7.8 65 65 A I T 45S+ 0 0 14 101,-2.0 102,-0.3 -2,-0.5 -1,-0.2 0.841 107.6 51.0 -60.2 -35.0 -8.8 9.6 -5.3 66 66 A G T 45S+ 0 0 50 100,-1.2 -1,-0.2 1,-0.2 101,-0.1 0.913 112.3 44.2 -66.2 -44.4 -10.7 11.1 -8.2 67 67 A A T 45S- 0 0 56 99,-0.4 -2,-0.2 2,-0.1 -1,-0.2 0.731 94.8-152.0 -69.1 -24.4 -12.0 7.7 -9.1 68 68 A K T <5 + 0 0 79 -4,-2.1 16,-1.0 1,-0.1 2,-0.4 0.648 64.6 93.2 55.4 18.1 -12.7 7.1 -5.4 69 69 A T E S- D 0 77B 57 3,-3.6 3,-1.5 -2,-0.3 -15,-0.2 -0.990 76.3 -6.8-122.0 125.2 -3.3 -8.2 -13.2 75 75 A N T 3 S- 0 0 126 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.870 132.9 -49.6 66.1 35.1 -1.4 -8.4 -16.4 76 76 A N T 3 S+ 0 0 158 1,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.415 125.0 92.5 82.2 2.0 -2.6 -5.0 -17.5 77 77 A R E < S-D 74 0B 196 -3,-1.5 -3,-3.6 1,-0.0 -1,-0.1 -0.991 80.0-103.7-131.5 140.5 -6.2 -5.8 -16.7 78 78 A V E -D 73 0B 78 -2,-0.4 -5,-0.3 -5,-0.3 3,-0.1 -0.057 17.4-166.3 -54.4 148.3 -8.3 -5.3 -13.6 79 79 A M E S- 0 0 52 -7,-1.8 2,-0.3 1,-0.5 -6,-0.2 0.755 70.3 -41.6 -98.5 -42.7 -9.1 -8.1 -11.3 80 80 A K E -D 72 0B 122 -8,-0.6 -8,-4.0 2,-0.0 -1,-0.5 -0.922 54.2-116.0 179.3 159.5 -11.8 -6.2 -9.4 81 81 A T E -D 71 0B 64 -10,-0.3 -10,-0.3 -2,-0.3 -18,-0.0 -0.958 23.3-166.2-119.1 133.3 -12.4 -2.8 -7.9 82 82 A Y E -D 70 0B 3 -12,-3.4 -12,-3.4 -2,-0.4 2,-0.2 -0.888 22.1-117.9-117.4 145.4 -12.9 -2.0 -4.2 83 83 A P E +D 69 0B 43 0, 0.0 2,-0.3 0, 0.0 -14,-0.2 -0.578 35.9 175.7 -82.1 144.3 -14.3 1.2 -2.6 84 84 A I - 0 0 3 -16,-1.0 2,-0.7 -2,-0.2 59,-0.2 -0.844 38.5 -82.5-138.4 173.3 -12.1 3.2 -0.3 85 85 A A + 0 0 4 57,-1.9 53,-0.1 -2,-0.3 49,-0.1 -0.749 53.3 148.7 -86.3 118.6 -12.2 6.5 1.7 86 86 A V - 0 0 7 -2,-0.7 2,-0.2 51,-0.3 -1,-0.2 0.737 45.2-130.7-111.2 -47.3 -11.4 9.5 -0.5 87 87 A G - 0 0 17 50,-0.4 -1,-0.2 1,-0.1 51,-0.1 -0.732 16.7 -94.5 120.3-173.4 -13.4 12.3 1.0 88 88 A K S S+ 0 0 164 -2,-0.2 -1,-0.1 1,-0.1 50,-0.0 0.539 114.0 13.9-118.1 -18.2 -15.7 15.0 -0.3 89 89 A I S S+ 0 0 158 -3,-0.1 2,-0.4 2,-0.1 -1,-0.1 -0.434 83.2 131.2-158.2 71.4 -13.3 17.8 -0.7 90 90 A L + 0 0 89 -25,-0.1 2,-0.0 -3,-0.1 -25,-0.0 -0.881 24.4 164.8-134.6 100.8 -9.7 16.5 -0.6 91 91 A T + 0 0 115 -2,-0.4 -2,-0.1 2,-0.1 -26,-0.0 0.054 26.4 102.1 -97.0-155.0 -7.3 17.6 -3.3 92 92 A Q - 0 0 137 1,-0.1 0, 0.0 75,-0.0 0, 0.0 0.902 64.9-124.4 73.0 98.3 -3.4 17.6 -3.7 93 93 A T - 0 0 51 73,-0.1 2,-1.4 75,-0.1 73,-0.2 -0.624 14.2-140.9 -75.4 113.1 -2.3 14.7 -5.9 94 94 A P - 0 0 22 0, 0.0 2,-2.6 0, 0.0 71,-0.4 -0.610 14.9-158.9 -74.5 91.5 0.2 12.6 -4.1 95 95 A T + 0 0 108 -2,-1.4 2,-0.3 69,-0.1 71,-0.1 -0.416 53.5 94.5 -76.0 70.3 2.6 11.9 -7.0 96 96 A G - 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