==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 13-JAN-12 4AEY . COMPND 2 MOLECULE: D-ERYTHRO-7,8-DIHYDRONEOPTERIN TRIPHOSPHATE EPIME . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR M.GABRIELSEN,K.S.H.BECKHAM,A.J.ROE . 107 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7177.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 70 65.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 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 . 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 . 6 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 25.2 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+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 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 1 1 1 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 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 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 6 A P 0 0 168 0, 0.0 2,-0.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 121.0 9.2 -3.3 37.4 2 7 A G + 0 0 76 0, 0.0 2,-0.2 0, 0.0 0, 0.0 -0.638 360.0 109.6 -77.4 -64.4 9.6 -4.5 40.1 3 8 A M S S+ 0 0 167 -2,-0.2 2,-0.8 1,-0.1 34,-0.0 -0.489 78.8 13.4 69.8-123.8 13.3 -5.6 40.1 4 9 A A S S+ 0 0 35 -2,-0.2 34,-1.9 2,-0.0 2,-0.5 -0.749 70.9 159.4 -94.5 102.8 15.9 -3.7 42.4 5 10 A R E -A 37 0A 75 -2,-0.8 2,-0.4 32,-0.2 32,-0.2 -0.969 19.7-167.8-124.2 122.4 14.1 -1.4 45.0 6 11 A I E -A 36 0A 79 30,-2.9 30,-2.4 -2,-0.5 2,-0.4 -0.904 10.4-161.7-106.8 133.8 15.7 -0.1 48.1 7 12 A R E -A 35 0A 61 -2,-0.4 2,-0.7 28,-0.2 28,-0.2 -0.965 14.2-161.8-120.6 134.5 13.4 1.5 50.7 8 13 A V E -A 34 0A 31 26,-2.6 26,-2.1 -2,-0.4 2,-0.5 -0.964 25.9-152.4-111.3 108.7 14.4 3.8 53.6 9 14 A K E - 0 0 170 -2,-0.7 24,-0.2 1,-0.2 23,-0.1 -0.795 56.1 -19.9 -96.9 126.0 11.4 3.7 55.9 10 15 A D E - 0 0 99 -2,-0.5 2,-0.6 1,-0.2 23,-0.2 0.853 63.7-170.6 49.6 56.1 10.3 6.5 58.3 11 16 A L E -A 32 0A 32 21,-2.9 21,-3.5 -3,-0.3 2,-0.6 -0.636 13.8-153.4 -73.9 108.2 13.6 8.5 58.6 12 17 A R E +A 31 0A 144 -2,-0.6 2,-0.3 19,-0.2 19,-0.2 -0.862 21.6 170.0 -93.7 115.9 12.6 10.9 61.4 13 18 A L E -A 30 0A 6 17,-2.0 17,-2.1 -2,-0.6 2,-0.4 -0.902 25.6-140.9-125.1 152.0 14.5 14.2 61.4 14 19 A R E +A 29 0A 142 -2,-0.3 2,-0.3 15,-0.2 15,-0.2 -0.952 39.8 129.6-113.8 133.0 14.1 17.4 63.2 15 20 A T E -A 28 0A 2 13,-1.6 13,-3.0 -2,-0.4 2,-0.5 -0.911 61.8 -72.5-160.3-179.6 14.6 20.8 61.5 16 21 A F E +d 61 0B 60 44,-0.7 46,-2.1 -2,-0.3 2,-0.4 -0.766 49.1 173.3 -88.6 123.6 12.9 24.1 61.0 17 22 A I E +d 62 0B 25 -2,-0.5 46,-0.2 6,-0.4 2,-0.2 -0.962 43.8 23.8-135.5 116.7 9.9 23.9 58.7 18 23 A G - 0 0 34 44,-1.9 44,-0.1 -2,-0.4 -2,-0.0 -0.590 68.8-109.9 123.3 175.9 7.6 26.9 58.2 19 24 A I S S+ 0 0 90 -2,-0.2 5,-0.2 44,-0.1 -1,-0.1 0.631 74.3 114.6-116.2 -24.4 7.6 30.7 58.4 20 25 A K S > S- 0 0 172 3,-0.1 4,-2.0 1,-0.1 3,-0.4 -0.062 81.6-108.9 -50.0 139.7 5.4 31.2 61.5 21 26 A E H > S+ 0 0 77 1,-0.3 4,-1.5 2,-0.2 3,-0.2 0.862 121.5 44.7 -40.3 -49.2 7.2 32.7 64.6 22 27 A E H > S+ 0 0 66 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.874 111.1 53.0 -65.0 -41.9 6.9 29.3 66.4 23 28 A E H 4 S+ 0 0 9 -3,-0.4 -6,-0.4 1,-0.2 -1,-0.2 0.793 113.7 43.3 -63.7 -31.7 8.0 27.3 63.3 24 29 A I H < S+ 0 0 61 -4,-2.0 -1,-0.2 -3,-0.2 -2,-0.2 0.710 117.0 45.5 -86.0 -26.8 11.2 29.5 63.0 25 30 A L H < S+ 0 0 132 -4,-1.5 2,-0.4 -5,-0.3 -2,-0.2 0.728 116.7 44.5 -87.0 -27.7 12.1 29.5 66.7 26 31 A N S < S- 0 0 104 -4,-1.9 -9,-0.4 -5,-0.2 -1,-0.2 -0.977 76.7-126.9-129.5 138.1 11.5 25.8 67.2 27 32 A K - 0 0 99 -2,-0.4 2,-0.3 -11,-0.1 -11,-0.2 -0.279 29.0-158.6 -72.1 157.7 12.5 22.6 65.3 28 33 A Q E -A 15 0A 80 -13,-3.0 -13,-1.6 -5,-0.1 2,-0.3 -0.898 21.2 -99.2-132.4 166.3 9.8 20.1 64.4 29 34 A D E +A 14 0A 44 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.2 -0.705 37.9 175.1 -90.3 140.2 9.6 16.5 63.5 30 35 A V E -A 13 0A 6 -17,-2.1 -17,-2.0 -2,-0.3 2,-0.5 -0.934 20.6-140.2-136.3 148.6 9.3 15.5 59.8 31 36 A L E -AB 12 90A 27 59,-2.5 59,-2.8 -2,-0.3 2,-0.4 -0.976 13.8-161.1-122.6 121.0 9.3 11.9 58.4 32 37 A I E -AB 11 89A 1 -21,-3.5 -21,-2.9 -2,-0.5 2,-0.4 -0.824 6.8-172.6-105.9 138.2 11.1 11.0 55.2 33 38 A N E - B 0 88A 34 55,-2.5 55,-2.6 -2,-0.4 2,-0.5 -0.996 9.1-164.0-129.3 123.9 10.5 7.9 53.1 34 39 A L E -AB 8 87A 15 -26,-2.1 -26,-2.6 -2,-0.4 2,-0.5 -0.936 10.7-171.1-117.7 131.3 12.8 7.1 50.2 35 40 A T E -AB 7 86A 53 51,-2.9 51,-2.9 -2,-0.5 2,-0.4 -0.984 12.9-177.6-117.5 120.0 12.3 4.7 47.3 36 41 A I E -AB 6 85A 33 -30,-2.4 -30,-2.9 -2,-0.5 2,-0.4 -0.977 12.1-159.0-123.0 132.3 15.3 4.1 45.1 37 42 A L E +AB 5 84A 18 47,-3.2 47,-1.1 -2,-0.4 -32,-0.2 -0.926 23.2 155.2-109.0 131.7 15.5 1.9 41.9 38 43 A Y - 0 0 40 -34,-1.9 -33,-0.1 -2,-0.4 44,-0.1 -0.306 37.9-125.5-156.7 67.2 18.9 0.6 40.7 39 44 A P 0 0 86 0, 0.0 -2,-0.0 0, 0.0 -36,-0.0 -0.245 360.0 360.0 -58.1 141.7 18.8 -2.6 38.7 40 45 A A 0 0 139 0, 0.0 -37,-0.0 0, 0.0 0, 0.0 0.341 360.0 360.0-150.6 360.0 20.3 -5.2 39.1 41 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 42 56 A H 0 0 251 0, 0.0 2,-1.5 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -67.1 30.4 -3.7 47.7 43 57 A A + 0 0 77 1,-0.2 3,-0.3 2,-0.0 4,-0.2 -0.469 360.0 163.4 -72.7 86.1 27.4 -1.3 47.6 44 58 A L > + 0 0 79 -2,-1.5 4,-1.1 1,-0.2 3,-0.2 0.368 48.9 106.0 -79.8 4.1 28.3 1.4 50.2 45 59 A N H >> + 0 0 54 1,-0.2 4,-2.2 2,-0.2 3,-0.8 0.884 64.4 46.7 -52.2 -73.6 25.6 3.6 48.5 46 60 A Y H 3> S+ 0 0 148 -3,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.769 110.4 57.8 -52.4 -28.0 22.4 3.9 50.5 47 61 A R H 3> S+ 0 0 42 -3,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.902 109.5 43.0 -67.3 -44.4 24.4 4.7 53.6 48 62 A T H < S+ 0 0 0 -4,-2.4 3,-0.8 -5,-0.2 -2,-0.2 0.923 116.7 40.3 -67.4 -48.0 18.1 18.3 56.5 58 72 A E H 3< S+ 0 0 88 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.769 112.6 56.0 -72.9 -29.5 19.3 19.0 60.1 59 73 A E T 3< S+ 0 0 160 -4,-1.8 2,-0.3 -5,-0.3 -1,-0.2 0.006 106.5 54.8 -93.5 26.1 21.8 21.6 59.1 60 74 A N S < S- 0 0 77 -3,-0.8 -44,-0.7 -44,-0.0 2,-0.4 -0.887 72.2-119.8-148.4 176.0 19.3 23.9 57.3 61 75 A R E -d 16 0B 75 -2,-0.3 2,-0.4 -46,-0.1 -44,-0.2 -0.961 26.7-154.2-122.9 138.7 16.1 25.9 57.5 62 76 A F E -d 17 0B 15 -46,-2.1 -44,-1.9 -2,-0.4 2,-0.6 -0.959 18.6-169.2-125.4 138.4 13.1 25.2 55.3 63 77 A A S S+ 0 0 84 -2,-0.4 4,-0.2 1,-0.3 -46,-0.1 -0.875 77.5 10.9-118.3 82.6 10.2 27.3 54.1 64 78 A L >> - 0 0 25 -2,-0.6 4,-1.7 2,-0.1 3,-1.0 0.425 68.1-120.7 112.9 122.1 7.9 24.8 52.5 65 79 A L H 3> S+ 0 0 20 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.842 112.1 62.0 -52.7 -39.5 7.8 20.9 52.4 66 80 A E H 3> S+ 0 0 122 2,-0.2 4,-2.1 1,-0.2 -1,-0.3 0.856 103.7 46.7 -57.9 -42.3 8.0 21.1 48.6 67 81 A R H <> S+ 0 0 50 -3,-1.0 4,-2.8 2,-0.2 -2,-0.2 0.961 114.4 48.1 -65.9 -49.4 11.5 22.7 48.8 68 82 A M H X S+ 0 0 2 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.900 112.6 48.0 -53.9 -50.7 12.7 20.2 51.4 69 83 A T H X S+ 0 0 4 -4,-3.1 4,-2.9 2,-0.2 -1,-0.2 0.911 113.6 47.2 -58.8 -46.9 11.4 17.2 49.4 70 84 A Q H X S+ 0 0 98 -4,-2.1 4,-3.1 2,-0.2 -2,-0.2 0.923 109.4 53.3 -61.6 -48.2 13.0 18.5 46.1 71 85 A E H X S+ 0 0 84 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.876 112.7 45.1 -54.5 -43.1 16.3 19.2 47.8 72 86 A I H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.949 111.3 52.0 -66.1 -50.8 16.3 15.6 49.1 73 87 A L H X S+ 0 0 11 -4,-2.9 4,-1.6 1,-0.2 3,-0.3 0.921 110.6 48.5 -51.3 -48.2 15.3 14.1 45.7 74 88 A D H >X S+ 0 0 76 -4,-3.1 4,-1.1 1,-0.2 3,-0.5 0.937 108.4 54.3 -58.4 -46.4 18.1 16.0 44.1 75 89 A L H 3X S+ 0 0 31 -4,-2.1 4,-0.6 1,-0.2 -1,-0.2 0.811 105.5 55.3 -56.7 -33.5 20.5 14.7 46.7 76 90 A V H 3< S+ 0 0 18 -4,-2.1 3,-0.3 -3,-0.3 -1,-0.2 0.879 113.5 37.8 -70.4 -36.3 19.4 11.2 45.8 77 91 A M H << S+ 0 0 61 -4,-1.6 -1,-0.2 -3,-0.5 -2,-0.2 0.460 96.8 85.2 -90.9 -3.2 20.2 11.6 42.1 78 92 A E H < S+ 0 0 155 -4,-1.1 -1,-0.2 -3,-0.2 -2,-0.1 0.857 98.4 31.6 -65.9 -42.9 23.5 13.6 42.7 79 93 A N S < S+ 0 0 78 -4,-0.6 -2,-0.1 -3,-0.3 2,-0.1 0.964 120.9 36.5 -85.4 -68.5 25.7 10.6 43.2 80 94 A P - 0 0 52 0, 0.0 -42,-0.0 0, 0.0 -1,-0.0 -0.433 61.1-148.7 -83.7 164.8 24.4 7.7 41.0 81 95 A A + 0 0 101 -2,-0.1 2,-0.2 -3,-0.0 -4,-0.0 0.685 58.8 128.8 -95.2 -24.2 22.8 8.1 37.6 82 96 A V - 0 0 98 1,-0.1 2,-0.1 -44,-0.1 -44,-0.0 -0.574 59.3 -67.1 -84.2 143.6 20.5 5.1 38.1 83 97 A R S S- 0 0 24 -2,-0.2 2,-0.3 -47,-0.1 -45,-0.2 -0.721 76.2 -12.9-145.2 -41.0 17.5 4.7 37.9 84 98 A Y E -B 37 0A 103 -47,-1.1 -47,-3.2 24,-0.2 2,-0.3 -0.962 44.9-171.3-153.3 138.5 14.3 6.0 39.5 85 99 A A E -BC 36 107A 8 22,-1.8 22,-2.3 -2,-0.3 2,-0.4 -1.000 4.2-175.5-139.4 136.2 13.8 7.8 42.9 86 100 A E E -BC 35 106A 63 -51,-2.9 -51,-2.9 -2,-0.3 2,-0.4 -0.998 4.5-169.9-134.1 132.7 10.8 8.7 44.9 87 101 A V E -BC 34 105A 1 18,-2.8 18,-1.7 -2,-0.4 2,-0.4 -0.979 3.6-173.2-130.2 121.2 10.7 10.8 48.1 88 102 A E E -BC 33 104A 63 -55,-2.6 -55,-2.5 -2,-0.4 2,-0.5 -0.936 5.4-166.4-111.8 134.9 7.8 11.3 50.4 89 103 A V E -BC 32 103A 8 14,-2.1 14,-1.8 -2,-0.4 2,-0.4 -0.983 4.6-160.4-124.9 119.0 8.0 13.8 53.3 90 104 A D E -BC 31 102A 36 -59,-2.8 -59,-2.5 -2,-0.5 12,-0.2 -0.829 9.3-159.8 -98.5 131.8 5.4 13.8 56.1 91 105 A K E > - C 0 101A 31 10,-3.0 3,-0.9 -2,-0.4 10,-0.8 -0.923 30.1-135.2-107.5 95.1 4.8 16.7 58.3 92 106 A P E 3 S- C 0 100A 43 0, 0.0 8,-0.3 0, 0.0 -63,-0.1 -0.370 77.4 -1.8 -59.9 134.7 3.1 15.0 61.2 93 107 A H T 3 S+ 0 0 127 6,-1.8 7,-0.2 5,-0.1 6,-0.1 0.908 82.5 142.4 53.3 50.9 0.0 16.7 62.7 94 108 A A < + 0 0 60 -3,-0.9 2,-0.3 2,-0.1 -1,-0.1 0.733 64.0 48.3 -85.9 -29.0 0.4 19.7 60.3 95 109 A L S > S- 0 0 105 3,-0.3 3,-1.1 1,-0.0 2,-0.1 -0.872 97.0-103.0-112.1 149.1 -3.4 19.9 59.9 96 110 A R T 3 S+ 0 0 104 -2,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.451 105.9 7.8 -68.5 138.3 -6.0 19.9 62.7 97 111 A F T 3 S+ 0 0 223 1,-0.1 2,-0.4 -2,-0.1 -1,-0.2 0.299 108.8 103.5 71.0 -2.1 -7.8 16.5 63.0 98 112 A A < - 0 0 36 -3,-1.1 -3,-0.3 1,-0.1 -1,-0.1 -0.895 68.7-139.0-113.5 139.5 -5.4 14.8 60.5 99 113 A E S S- 0 0 152 -2,-0.4 -6,-1.8 1,-0.2 2,-0.3 0.829 78.4 -27.3 -61.8 -35.6 -2.5 12.4 61.3 100 114 A S E -C 92 0A 37 -8,-0.3 2,-0.3 -7,-0.2 -1,-0.2 -0.977 45.3-136.0-168.1 171.9 -0.2 14.0 58.7 101 115 A V E -C 91 0A 56 -10,-0.8 -10,-3.0 -2,-0.3 2,-0.3 -0.980 30.7-172.1-137.8 133.8 0.2 15.9 55.4 102 116 A S E -C 90 0A 44 -2,-0.3 2,-0.4 -12,-0.2 -12,-0.2 -0.966 20.1-149.5-132.9 158.4 2.8 14.7 52.9 103 117 A I E -C 89 0A 50 -14,-1.8 -14,-2.1 -2,-0.3 2,-0.4 -0.976 15.7-166.2-121.9 128.1 4.5 15.7 49.7 104 118 A T E +C 88 0A 69 -2,-0.4 2,-0.3 -16,-0.2 -16,-0.2 -0.943 9.3 174.0-116.6 141.2 5.8 13.1 47.2 105 119 A L E -C 87 0A 26 -18,-1.7 -18,-2.8 -2,-0.4 2,-0.3 -0.978 6.6-171.5-140.5 145.3 8.1 13.8 44.3 106 120 A A E -C 86 0A 54 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.924 1.4-169.3-137.9 165.5 9.8 11.4 41.8 107 121 A G E C 85 0A 17 -22,-2.3 -22,-1.8 -2,-0.3 -2,-0.0 -0.994 360.0 360.0-154.1 162.1 12.4 11.3 39.1 108 122 A H 0 0 203 -2,-0.3 -24,-0.2 -24,-0.2 -26,-0.1 -0.830 360.0 360.0-106.3 360.0 14.1 9.5 36.2