==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 24-MAY-05 2BSW . COMPND 2 MOLECULE: GLYPHOSATE N-ACETYLTRANSFERASE; . SOURCE 2 EXPRESSION_SYSTEM: ESCHERICHIA COLI; . AUTHOR R.J.KEENAN,D.L.SIEHL,R.GORTON,L.A.CASTLE . 145 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8219.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 99 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 26.2 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 . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 7 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.8 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 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 2 A I 0 0 74 0, 0.0 2,-0.5 0, 0.0 44,-0.2 0.000 360.0 360.0 360.0 130.5 20.5 -1.1 -6.0 2 3 A E E -A 44 0A 118 42,-2.3 42,-2.9 2,-0.0 2,-0.5 -0.941 360.0-151.1-106.4 126.5 23.5 -3.3 -5.8 3 4 A V E +A 43 0A 37 -2,-0.5 40,-0.2 40,-0.2 38,-0.0 -0.840 24.6 166.9 -98.7 128.8 24.4 -4.6 -2.4 4 5 A K E -A 42 0A 89 38,-2.4 38,-2.9 -2,-0.5 2,-0.1 -0.968 40.7 -99.1-135.9 153.4 28.1 -5.3 -1.9 5 6 A P E -A 41 0A 110 0, 0.0 2,-0.3 0, 0.0 36,-0.2 -0.460 44.0-172.6 -65.8 145.9 30.3 -6.0 1.2 6 7 A I E -A 40 0A 11 34,-1.9 34,-0.6 -2,-0.1 2,-0.2 -0.906 21.5-110.3-133.8 165.1 32.2 -2.9 2.4 7 8 A N > - 0 0 105 -2,-0.3 3,-1.3 32,-0.1 4,-0.4 -0.561 31.5-108.8 -91.0 160.7 34.9 -2.3 5.0 8 9 A A G > S+ 0 0 17 1,-0.3 3,-2.1 -2,-0.2 4,-0.5 0.913 119.5 55.4 -53.6 -45.2 34.4 -0.5 8.3 9 10 A E G > S+ 0 0 126 1,-0.3 3,-0.7 2,-0.2 4,-0.4 0.742 97.5 65.3 -61.2 -24.9 36.4 2.5 7.0 10 11 A D G < S+ 0 0 69 -3,-1.3 4,-0.3 1,-0.2 -1,-0.3 0.590 97.6 56.1 -72.6 -13.0 34.1 2.8 4.0 11 12 A T G <> S+ 0 0 0 -3,-2.1 4,-2.6 -4,-0.4 5,-0.2 0.625 83.7 82.9 -89.4 -21.1 31.2 3.6 6.3 12 13 A Y H <> S+ 0 0 47 -3,-0.7 4,-2.8 -4,-0.5 5,-0.2 0.870 85.9 53.9 -60.0 -42.1 32.7 6.7 8.1 13 14 A E H > S+ 0 0 148 -4,-0.4 4,-2.7 1,-0.2 -1,-0.2 0.933 115.5 38.5 -59.3 -48.8 31.9 9.3 5.5 14 15 A L H >>S+ 0 0 11 -4,-0.3 4,-2.4 2,-0.2 5,-0.7 0.852 114.1 54.5 -73.7 -34.2 28.2 8.5 5.3 15 16 A R H X>S+ 0 0 0 -4,-2.6 5,-2.2 3,-0.2 4,-1.5 0.945 114.5 43.0 -58.6 -42.8 27.9 7.9 9.1 16 17 A H H <5S+ 0 0 59 -4,-2.8 -2,-0.2 -5,-0.2 7,-0.2 0.934 117.6 44.1 -68.6 -45.0 29.4 11.4 9.5 17 18 A R H <5S+ 0 0 145 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.818 129.1 23.2 -71.4 -33.1 27.3 13.1 6.8 18 19 A I H <5S+ 0 0 33 -4,-2.4 -3,-0.2 -5,-0.1 -2,-0.2 0.851 132.9 25.1-101.7 -47.4 24.0 11.5 7.8 19 20 A L T < < + 0 0 35 -5,-2.2 3,-1.4 1,-0.1 -1,-0.1 -0.341 64.9 146.1-133.8 53.6 26.7 12.5 13.2 21 22 A P T 3 S+ 0 0 65 0, 0.0 -1,-0.1 0, 0.0 -5,-0.1 0.734 74.2 55.4 -68.2 -20.0 27.6 15.7 11.2 22 23 A N T 3 S+ 0 0 165 -3,-0.1 -5,-0.1 2,-0.1 -6,-0.0 0.324 100.1 70.6 -97.7 9.0 28.1 17.9 14.2 23 24 A Q S < S- 0 0 50 -3,-1.4 -3,-0.1 -7,-0.2 5,-0.0 -0.800 95.4 -88.4-113.8 159.9 30.7 15.7 15.9 24 25 A P > - 0 0 88 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.317 44.0-106.8 -60.5 155.2 34.3 14.9 14.9 25 26 A I G > S+ 0 0 58 1,-0.3 3,-2.1 2,-0.2 4,-0.3 0.791 116.8 71.0 -54.5 -32.0 34.8 12.0 12.4 26 27 A E G > S+ 0 0 123 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.755 85.2 66.8 -57.4 -26.7 36.1 9.9 15.3 27 28 A A G < S+ 0 0 30 -3,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.694 98.3 54.5 -67.1 -18.5 32.6 9.8 16.8 28 29 A C G < S+ 0 0 0 -3,-2.1 2,-1.6 -4,-0.3 -1,-0.3 0.446 81.9 91.0 -92.3 -4.3 31.7 7.7 13.7 29 30 A X S < S- 0 0 76 -3,-1.3 -1,-0.1 -4,-0.3 -3,-0.1 -0.602 75.6-155.5 -93.2 72.3 34.5 5.1 14.3 30 31 A F > - 0 0 17 -2,-1.6 3,-1.6 1,-0.2 4,-0.3 -0.224 16.2-139.9 -56.6 131.7 32.2 2.9 16.4 31 32 A E G > S+ 0 0 174 1,-0.3 3,-2.1 2,-0.2 -1,-0.2 0.839 100.7 69.4 -63.4 -28.6 34.1 0.8 18.8 32 33 A S G > S+ 0 0 15 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.710 80.8 74.5 -64.9 -18.7 31.7 -2.1 17.9 33 34 A D G < S+ 0 0 20 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.754 94.8 54.8 -60.2 -22.2 33.3 -2.2 14.4 34 35 A L G < S+ 0 0 159 -3,-2.1 -1,-0.3 -4,-0.3 2,-0.2 0.256 84.7 108.8 -99.6 12.7 36.1 -3.9 16.2 35 36 A L S X S- 0 0 91 -3,-1.8 3,-1.8 1,-0.1 22,-0.1 -0.622 85.0 -79.7 -88.4 149.7 34.1 -6.6 17.8 36 37 A R T 3 S+ 0 0 236 -2,-0.2 21,-0.8 1,-0.2 -1,-0.1 -0.158 111.5 8.1 -49.7 129.9 34.4 -10.2 16.7 37 38 A G T 3 S+ 0 0 36 1,-0.2 -1,-0.2 19,-0.1 -3,-0.1 0.534 82.9 160.0 79.2 7.5 32.5 -11.1 13.5 38 39 A A < - 0 0 28 -3,-1.8 2,-0.3 -5,-0.1 18,-0.2 -0.321 13.7-180.0 -55.1 140.4 31.4 -7.5 12.6 39 40 A F E - B 0 55A 25 16,-2.4 16,-2.9 -32,-0.1 2,-0.4 -0.984 14.0-151.1-145.5 160.7 30.4 -7.0 8.9 40 41 A H E -AB 6 54A 16 -34,-0.6 -34,-1.9 -2,-0.3 2,-0.4 -0.970 3.1-160.3-136.6 141.8 29.3 -4.1 6.8 41 42 A L E -AB 5 53A 4 12,-2.8 12,-1.6 -2,-0.4 2,-0.4 -0.941 4.6-161.7-122.4 146.1 27.1 -3.8 3.7 42 43 A G E -AB 4 52A 0 -38,-2.9 -38,-2.4 -2,-0.4 2,-0.5 -0.965 10.7-145.0-123.8 147.8 26.8 -1.0 1.2 43 44 A G E -AB 3 51A 0 8,-2.5 7,-2.9 -2,-0.4 8,-1.1 -0.953 20.3-159.5-110.4 125.5 24.1 -0.2 -1.3 44 45 A Y E +AB 2 49A 60 -42,-2.9 -42,-2.3 -2,-0.5 2,-0.4 -0.877 13.4 176.1-110.7 137.9 25.4 1.3 -4.6 45 46 A Y E > - B 0 48A 111 3,-2.5 3,-1.2 -2,-0.4 -2,-0.0 -0.981 68.8 -12.7-141.8 127.6 23.4 3.3 -7.2 46 47 A G T 3 S- 0 0 82 -2,-0.4 3,-0.1 1,-0.3 -1,-0.0 0.828 130.2 -48.4 52.6 36.2 24.7 5.0 -10.4 47 48 A G T 3 S+ 0 0 86 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.605 118.0 104.0 86.4 14.7 28.3 4.5 -9.4 48 49 A K E < S-B 45 0A 92 -3,-1.2 -3,-2.5 0, 0.0 2,-0.6 -0.981 72.7-121.8-134.0 137.6 28.0 5.8 -5.8 49 50 A L E +B 44 0A 33 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.687 43.1 159.4 -71.1 117.8 27.8 4.3 -2.3 50 51 A I E + 0 0 0 -7,-2.9 27,-2.9 -2,-0.6 2,-0.3 0.460 52.8 38.9-126.3 -2.4 24.5 5.6 -1.0 51 52 A S E -BC 43 76A 0 -8,-1.1 -8,-2.5 25,-0.2 2,-0.3 -0.987 59.0-175.5-152.1 143.3 23.4 3.3 1.8 52 53 A I E +BC 42 75A 0 23,-2.4 23,-2.0 -2,-0.3 2,-0.3 -0.967 6.4 176.1-140.7 153.2 25.3 1.6 4.7 53 54 A A E -B 41 0A 0 -12,-1.6 -12,-2.8 -2,-0.3 2,-0.4 -0.942 10.7-158.4-159.8 139.1 24.6 -0.8 7.5 54 55 A S E -BC 40 72A 2 18,-2.3 18,-2.6 -2,-0.3 2,-0.4 -0.945 8.7-172.2-126.8 141.3 26.9 -2.5 10.1 55 56 A F E +BC 39 71A 2 -16,-2.9 -16,-2.4 -2,-0.4 2,-0.3 -0.979 9.3 163.7-135.3 142.4 26.3 -5.7 12.1 56 57 A H E - C 0 70A 7 14,-1.7 14,-2.8 -2,-0.4 2,-0.4 -0.988 44.6 -91.5-152.7 158.1 28.0 -7.4 15.0 57 58 A Q E + C 0 69A 74 -21,-0.8 2,-0.3 -2,-0.3 12,-0.3 -0.540 55.5 149.4 -72.3 126.0 27.2 -10.1 17.5 58 59 A A - 0 0 22 10,-1.9 2,-0.7 -2,-0.4 -2,-0.1 -0.865 35.5-144.6-158.4 120.8 25.8 -8.6 20.8 59 60 A E - 0 0 92 -2,-0.3 2,-0.4 7,-0.0 7,-0.0 -0.812 15.7-143.6 -96.1 115.5 23.2 -10.3 23.1 60 61 A H > - 0 0 39 -2,-0.7 3,-1.8 1,-0.1 5,-0.1 -0.638 8.6-139.4 -77.5 127.4 20.8 -7.8 24.6 61 62 A S T 3 S+ 0 0 107 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.711 101.9 50.1 -59.1 -22.7 20.0 -8.8 28.2 62 63 A E T 3 S+ 0 0 122 2,-0.0 2,-0.3 63,-0.0 -1,-0.3 0.329 99.8 71.8-102.5 2.5 16.3 -7.8 27.6 63 64 A L S < S- 0 0 8 -3,-1.8 2,-0.5 2,-0.1 41,-0.0 -0.919 78.2-124.4-118.8 150.8 15.7 -9.8 24.4 64 65 A Q + 0 0 139 -2,-0.3 2,-0.2 39,-0.1 -3,-0.1 -0.828 59.8 91.2-106.2 126.7 15.4 -13.5 24.1 65 66 A G - 0 0 24 -2,-0.5 -2,-0.1 -5,-0.1 3,-0.1 -0.493 64.9-123.0 154.4 134.1 17.6 -15.6 21.8 66 67 A Q S S+ 0 0 183 1,-0.2 2,-0.5 -2,-0.2 36,-0.1 0.873 101.6 31.9 -65.2 -40.9 20.9 -17.4 22.2 67 68 A K S S+ 0 0 48 34,-0.2 36,-3.2 -9,-0.0 37,-1.0 -0.978 76.1 172.6-122.9 120.8 22.7 -15.6 19.3 68 69 A Q E - d 0 104A 4 -2,-0.5 -10,-1.9 34,-0.2 2,-0.4 -0.956 16.8-154.4-129.7 149.1 21.8 -12.0 18.6 69 70 A Y E -Cd 57 105A 5 35,-2.1 37,-2.7 -2,-0.3 2,-0.4 -0.967 9.4-142.9-122.1 145.7 23.2 -9.3 16.3 70 71 A Q E -Cd 56 106A 24 -14,-2.8 -14,-1.7 -2,-0.4 2,-0.5 -0.873 10.1-141.8-104.1 136.5 23.0 -5.5 16.7 71 72 A L E +Cd 55 107A 1 35,-2.7 37,-0.5 -2,-0.4 2,-0.3 -0.841 26.7 171.4 -93.0 130.5 22.6 -3.1 13.7 72 73 A R E +C 54 0A 66 -18,-2.6 -18,-2.3 -2,-0.5 37,-0.0 -0.952 54.0 25.7-131.3 154.6 24.5 0.1 13.9 73 74 A G E + 0 0 7 -2,-0.3 2,-0.6 1,-0.2 -1,-0.1 0.850 66.5 172.8 66.8 36.0 25.1 2.9 11.4 74 75 A X E + 0 0 27 -21,-0.1 2,-0.3 -3,-0.1 -1,-0.2 -0.701 18.2 145.6 -77.8 115.7 22.0 2.4 9.2 75 76 A A E -C 52 0A 6 -23,-2.0 -23,-2.4 -2,-0.6 2,-0.4 -0.981 34.1-165.7-156.6 140.5 21.8 5.3 6.8 76 77 A T E -C 51 0A 21 -2,-0.3 -25,-0.2 -25,-0.2 5,-0.1 -0.993 34.2-111.7-126.7 137.6 20.8 6.2 3.2 77 78 A L > - 0 0 8 -27,-2.9 3,-2.1 -2,-0.4 4,-0.3 -0.404 35.0-102.2 -67.8 137.4 21.9 9.4 1.5 78 79 A E T 3 S+ 0 0 146 1,-0.3 -1,-0.1 2,-0.2 -60,-0.0 -0.330 113.2 39.5 -52.5 137.4 19.3 12.2 0.7 79 80 A G T 3 S+ 0 0 71 -3,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.008 116.3 57.0 101.2 -23.9 18.5 11.9 -3.0 80 81 A Y S X S+ 0 0 66 -3,-2.1 3,-0.6 -30,-0.1 5,-0.4 0.322 77.1 110.8-125.8 3.6 18.6 8.1 -2.8 81 82 A R T 3 + 0 0 106 -4,-0.3 -2,-0.0 1,-0.2 -30,-0.0 -0.380 67.6 38.9 -71.5 161.0 16.0 7.3 -0.0 82 83 A E T 3 S+ 0 0 185 -2,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.636 86.7 102.0 71.7 19.6 12.7 5.6 -0.8 83 84 A Q S < S- 0 0 90 -3,-0.6 -2,-0.1 0, 0.0 -1,-0.1 0.249 100.2-105.6-109.4 7.1 14.4 3.3 -3.4 84 85 A K S > S+ 0 0 141 3,-0.0 4,-2.2 4,-0.0 5,-0.1 0.647 81.4 132.6 68.9 19.4 14.6 0.2 -1.1 85 86 A A H > S+ 0 0 2 -5,-0.4 4,-1.9 2,-0.2 5,-0.2 0.971 75.9 42.2 -58.4 -51.7 18.3 0.7 -0.6 86 87 A G H > S+ 0 0 5 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.939 114.8 49.5 -62.6 -49.8 17.9 0.3 3.2 87 88 A S H > S+ 0 0 18 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.876 108.6 54.3 -56.8 -39.4 15.5 -2.6 2.9 88 89 A S H X S+ 0 0 41 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.896 108.3 48.5 -63.3 -41.0 17.9 -4.3 0.5 89 90 A L H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.926 112.8 48.5 -64.6 -42.8 20.8 -4.1 3.0 90 91 A I H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.935 111.5 48.1 -65.2 -45.5 18.7 -5.4 5.8 91 92 A K H X S+ 0 0 119 -4,-2.8 4,-1.4 2,-0.2 -1,-0.2 0.910 112.8 48.6 -61.8 -40.7 17.4 -8.4 3.7 92 93 A H H X S+ 0 0 66 -4,-2.1 4,-1.7 1,-0.2 3,-0.3 0.920 111.2 50.6 -62.9 -44.5 20.9 -9.3 2.6 93 94 A A H X S+ 0 0 0 -4,-2.6 4,-3.2 1,-0.2 -2,-0.2 0.895 104.2 58.7 -61.7 -38.8 22.1 -9.1 6.2 94 95 A E H X S+ 0 0 13 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.864 104.1 51.9 -58.5 -37.3 19.3 -11.4 7.3 95 96 A E H X S+ 0 0 130 -4,-1.4 4,-2.3 -3,-0.3 -1,-0.2 0.944 112.1 45.1 -61.7 -46.7 20.6 -14.0 4.9 96 97 A I H X S+ 0 0 45 -4,-1.7 4,-1.4 2,-0.2 -2,-0.2 0.936 115.9 47.1 -63.4 -45.4 24.1 -13.7 6.3 97 98 A L H <>S+ 0 0 0 -4,-3.2 5,-2.6 2,-0.2 4,-0.5 0.904 111.5 49.2 -66.0 -43.8 22.7 -13.8 9.9 98 99 A R H ><5S+ 0 0 119 -4,-2.9 3,-1.4 1,-0.2 -1,-0.2 0.921 109.8 52.5 -60.4 -42.6 20.4 -16.8 9.3 99 100 A K H 3<5S+ 0 0 191 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.809 108.4 51.9 -64.4 -27.7 23.3 -18.7 7.8 100 101 A R T 3<5S- 0 0 99 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.507 120.2-111.0 -82.9 -9.6 25.3 -17.9 10.9 101 102 A G T < 5 + 0 0 42 -3,-1.4 -3,-0.2 -4,-0.5 -34,-0.2 0.680 58.3 163.4 84.9 19.6 22.6 -19.2 13.2 102 103 A A < - 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