==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 14-DEC-07 3BNW . COMPND 2 MOLECULE: RIBOFLAVIN KINASE, PUTATIVE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI; . AUTHOR E.A.MERRITT,M.HOLMES,STRUCTURAL GENOMICS OF PATHOGENIC PROTO . 317 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16971.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 202 63.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 96 30.3 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 . 2 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 . 19 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 49 15.5 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 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 0 2 0 4 0 0 0 4 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 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 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 H 0 0 120 0, 0.0 107,-0.2 0, 0.0 106,-0.1 0.000 360.0 360.0 360.0 146.1 1.9 37.4 41.2 2 1 A M - 0 0 5 105,-3.1 266,-0.2 1,-0.1 265,-0.1 -0.375 360.0 -99.2 -68.3 148.2 -1.3 39.3 40.6 3 2 A R - 0 0 19 264,-2.4 2,-1.2 1,-0.1 103,-0.1 -0.459 35.0-119.0 -66.0 138.9 -4.3 37.3 39.2 4 3 A Q + 0 0 73 -2,-0.1 2,-0.2 -3,-0.1 -1,-0.1 -0.703 52.7 162.0 -86.8 96.1 -4.7 37.9 35.4 5 4 A T > - 0 0 21 -2,-1.2 3,-1.3 1,-0.0 277,-0.0 -0.723 53.8-113.7-115.8 161.3 -8.1 39.4 35.3 6 5 A G T 3 S+ 0 0 59 1,-0.2 276,-0.1 -2,-0.2 -2,-0.1 -0.006 100.8 86.4 -84.8 27.0 -10.1 41.5 32.7 7 6 A S T 3 S+ 0 0 0 266,-0.1 265,-2.3 275,-0.1 2,-0.5 0.578 72.4 89.3 -87.5 -19.1 -10.0 44.5 35.0 8 7 A F S < S- 0 0 20 -3,-1.3 35,-0.0 263,-0.2 262,-0.0 -0.706 70.9-151.0 -84.5 122.1 -6.7 45.3 33.4 9 8 A Q - 0 0 28 -2,-0.5 96,-0.1 33,-0.1 94,-0.1 -0.823 12.4-142.1 -93.2 112.8 -7.0 47.5 30.3 10 9 A P + 0 0 33 0, 0.0 151,-2.1 0, 0.0 2,-0.3 -0.371 27.8 173.5 -70.6 156.2 -4.1 46.8 27.8 11 10 A F E -AB 103 160A 2 92,-1.2 92,-2.1 149,-0.3 2,-0.4 -0.917 29.5-116.1-153.1 175.3 -2.7 49.8 26.0 12 11 A F E -AB 102 159A 0 147,-2.9 147,-2.2 -2,-0.3 2,-0.4 -0.932 24.7-172.8-120.2 143.4 -0.0 51.1 23.6 13 12 A L E -AB 101 158A 1 88,-2.5 88,-2.7 -2,-0.4 2,-0.4 -0.989 4.8-175.5-142.4 129.4 2.7 53.6 24.4 14 13 A R E +AB 100 157A 8 143,-2.6 143,-2.2 -2,-0.4 2,-0.3 -0.993 25.3 127.7-125.9 131.2 5.2 55.4 22.2 15 14 A G E -A 99 0A 0 84,-2.2 84,-3.1 -2,-0.4 2,-0.2 -0.977 53.0 -83.5-171.0 165.4 7.9 57.7 23.4 16 15 A K E -A 98 0A 98 -2,-0.3 15,-2.8 15,-0.3 2,-0.5 -0.489 42.1-111.7 -80.6 148.1 11.6 58.5 23.4 17 16 A V E +F 30 0B 9 80,-2.5 79,-3.0 77,-0.3 2,-0.2 -0.709 48.4 170.8 -79.6 121.2 14.2 56.9 25.8 18 17 A V E F 29 0B 58 11,-2.9 11,-2.6 -2,-0.5 76,-0.1 -0.745 360.0 360.0-126.9 171.4 15.5 59.5 28.2 19 18 A H 0 0 154 -2,-0.2 11,-0.1 9,-0.2 -2,-0.0 0.447 360.0 360.0 -81.2 360.0 17.6 59.7 31.4 20 ! 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 21 25 A S 0 0 125 0, 0.0 3,-0.5 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 137.0 22.5 53.1 45.4 22 26 A Q + 0 0 199 1,-0.2 0, 0.0 2,-0.1 0, 0.0 0.462 360.0 87.2 -86.4 -4.2 26.0 52.2 44.2 23 27 A L S S- 0 0 108 1,-0.0 -1,-0.2 0, 0.0 0, 0.0 0.767 94.5-124.6 -69.6 -27.7 24.7 49.0 42.4 24 28 A G - 0 0 66 -3,-0.5 -2,-0.1 1,-0.1 3,-0.1 0.954 34.3-171.8 80.3 55.5 23.9 50.8 39.2 25 29 A F - 0 0 104 -4,-0.2 2,-0.1 1,-0.1 -1,-0.1 -0.333 37.5 -85.1 -66.1 158.8 20.3 50.0 38.6 26 30 A P - 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.469 40.2-179.1 -64.2 138.1 18.7 51.1 35.3 27 31 A T + 0 0 84 -2,-0.1 2,-0.3 -3,-0.1 -2,-0.0 -0.042 34.0 132.7-126.3 30.2 17.5 54.7 35.2 28 32 A A - 0 0 21 56,-0.2 2,-0.3 -11,-0.0 -9,-0.2 -0.669 32.4-178.1 -82.9 135.3 16.1 54.7 31.6 29 33 A N E -F 18 0B 30 -11,-2.6 -11,-2.9 -2,-0.3 2,-0.5 -0.864 31.3-114.9-128.4 162.2 12.7 56.2 31.2 30 34 A I E -F 17 0B 5 52,-1.9 52,-0.4 -2,-0.3 2,-0.4 -0.893 41.3-116.0 -94.9 126.7 10.1 56.8 28.5 31 35 A G - 0 0 23 -15,-2.8 -15,-0.3 -2,-0.5 2,-0.2 -0.497 41.1-175.1 -67.1 119.8 9.6 60.6 28.0 32 36 A L - 0 0 41 -2,-0.4 2,-0.3 48,-0.1 -17,-0.0 -0.580 14.0-152.1-108.2 171.0 6.0 61.5 28.9 33 37 A D > - 0 0 65 -2,-0.2 4,-2.5 1,-0.0 5,-0.2 -0.813 41.8 -86.4-132.1 179.0 3.9 64.7 28.7 34 38 A K H > S+ 0 0 182 -2,-0.3 4,-1.1 1,-0.2 -2,-0.0 0.857 124.6 46.2 -56.8 -41.7 0.9 66.0 30.8 35 39 A D H > S+ 0 0 101 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.905 113.9 46.0 -69.2 -45.2 -1.7 64.2 28.7 36 40 A V H > S+ 0 0 2 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.848 107.7 58.1 -70.7 -34.2 0.0 60.8 28.5 37 41 A M H X S+ 0 0 54 -4,-2.5 4,-0.5 1,-0.2 -1,-0.2 0.848 105.5 52.0 -57.9 -36.5 0.8 60.9 32.3 38 42 A E H >< S+ 0 0 139 -4,-1.1 3,-0.8 -5,-0.2 -2,-0.2 0.892 106.6 51.9 -68.0 -43.0 -3.0 61.2 32.8 39 43 A C H 3< S+ 0 0 41 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.842 108.9 51.9 -59.5 -35.3 -3.7 58.1 30.6 40 44 A L H >< S+ 0 0 0 -4,-1.6 3,-2.7 1,-0.2 4,-0.3 0.587 80.0 97.9 -81.3 -11.0 -1.2 56.1 32.7 41 45 A Q G X< S+ 0 0 71 -3,-0.8 3,-1.6 -4,-0.5 -1,-0.2 0.842 76.9 57.6 -49.8 -42.5 -2.8 57.0 36.1 42 46 A P G 3 S+ 0 0 60 0, 0.0 229,-0.4 0, 0.0 -1,-0.3 0.562 107.7 50.6 -66.4 -4.4 -4.8 53.7 36.3 43 47 A Y G X S+ 0 0 12 -3,-2.7 3,-0.6 227,-0.1 31,-0.3 0.302 80.5 125.0-114.6 5.7 -1.5 51.8 36.0 44 48 A K T < + 0 0 39 -3,-1.6 31,-0.3 -4,-0.3 3,-0.1 -0.376 65.8 30.8 -73.2 148.5 0.6 53.6 38.7 45 49 A N T 3 S+ 0 0 17 29,-2.5 65,-0.9 1,-0.3 2,-0.3 0.709 102.3 111.8 77.9 27.5 2.3 51.6 41.5 46 50 A L E < -CD 74 109A 0 28,-1.4 28,-2.6 -3,-0.6 2,-0.5 -0.934 63.9-140.8-133.3 150.6 2.7 48.5 39.3 47 51 A V E -CD 73 108A 2 61,-2.9 60,-3.3 -2,-0.3 61,-1.0 -0.967 38.2-176.2-101.5 124.1 5.2 46.3 37.5 48 52 A V E -CD 72 106A 0 24,-3.2 24,-2.2 -2,-0.5 2,-0.3 -0.678 11.7-153.5-120.0 171.6 3.7 45.5 34.1 49 53 A Y E +CD 71 105A 2 56,-2.4 55,-2.2 22,-0.3 56,-1.5 -0.928 29.3 107.8-143.1 163.4 4.7 43.3 31.1 50 54 A G E -CD 70 103A 0 20,-1.9 20,-1.7 -2,-0.3 2,-0.4 -0.986 61.3 -41.8 164.6-154.0 4.2 43.0 27.3 51 55 A W E +CD 69 102A 19 51,-1.4 51,-3.2 -2,-0.3 2,-0.3 -0.853 50.6 175.2-108.7 143.2 5.9 43.4 23.9 52 56 A G E -CD 68 101A 0 16,-2.5 16,-3.1 -2,-0.4 2,-0.3 -0.949 14.7-157.8-142.3 163.2 8.1 46.2 22.9 53 57 A T E - D 0 100A 9 47,-2.6 47,-2.0 -2,-0.3 2,-0.4 -0.955 10.2-143.4-137.5 158.3 10.4 47.5 20.1 54 58 A V E +CD 65 99A 0 11,-2.1 11,-3.4 -2,-0.3 2,-0.3 -0.988 28.5 163.5-126.4 134.2 13.3 49.9 19.8 55 59 A S E +CD 64 98A 13 43,-2.3 43,-2.1 -2,-0.4 9,-0.2 -0.938 47.3 32.1-148.4 161.0 13.8 52.1 16.8 56 60 A Q E - 0 0 122 7,-0.9 5,-0.2 5,-0.4 -1,-0.1 0.899 68.2-177.4 53.1 48.5 15.6 55.2 15.5 57 61 A V E > -C 60 0A 4 3,-0.7 3,-1.2 6,-0.3 -1,-0.2 -0.650 37.4-100.9 -78.1 125.0 18.6 54.6 17.7 58 62 A P T 3 S+ 0 0 82 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.224 109.2 10.4 -47.3 125.6 21.2 57.4 17.2 59 63 A G T 3 S+ 0 0 89 1,-0.0 3,-0.2 -3,-0.0 -2,-0.0 -0.222 132.2 54.2 94.3 -43.2 24.0 56.1 14.9 60 64 A K E X S+C 57 0A 86 -3,-1.2 3,-1.1 -2,-0.3 -3,-0.7 -0.301 70.9 143.4-108.9 42.9 21.9 53.0 13.9 61 65 A E E 3 + 0 0 64 1,-0.3 -5,-0.4 -5,-0.2 -1,-0.1 0.694 62.7 55.3 -66.8 -22.3 18.9 55.2 12.9 62 66 A R E 3 S+ 0 0 109 -3,-0.2 -1,-0.3 -6,-0.1 -2,-0.1 0.775 94.5 83.3 -77.7 -28.3 17.8 53.0 10.0 63 67 A E E < - 0 0 117 -3,-1.1 -7,-0.9 -6,-0.2 2,-0.3 -0.164 60.9-151.5 -80.4 166.8 17.5 49.7 11.9 64 68 A S E -C 55 0A 80 -9,-0.2 2,-0.4 -8,-0.1 -9,-0.2 -0.995 7.7-154.1-140.0 136.4 14.6 48.4 14.1 65 69 A F E -C 54 0A 27 -11,-3.4 -11,-2.1 -2,-0.3 3,-0.2 -0.873 35.0 -39.5-116.4 141.8 14.8 46.0 17.1 66 70 A G E - 0 0 35 -2,-0.4 -13,-0.2 1,-0.3 2,-0.1 -0.603 22.6-130.8 106.2-165.6 12.3 43.6 18.4 67 71 A P E + 0 0 54 0, 0.0 -1,-0.3 0, 0.0 -14,-0.2 0.402 61.8 168.0 -71.6 137.7 9.5 42.8 19.2 68 72 A Y E -C 52 0A 48 -16,-3.1 -16,-2.5 -3,-0.2 20,-0.1 -0.872 39.4-103.7-117.4 153.3 10.9 41.7 22.6 69 73 A P E +C 51 0A 26 0, 0.0 18,-2.5 0, 0.0 2,-0.3 -0.404 46.8 178.2 -62.8 150.9 9.4 40.7 25.9 70 74 A F E -CE 50 86A 0 -20,-1.7 -20,-1.9 16,-0.3 2,-0.3 -0.991 25.9-155.7-153.5 152.3 9.6 43.5 28.6 71 75 A A E -CE 49 85A 6 14,-1.8 14,-3.6 -2,-0.3 2,-0.3 -0.849 22.5-173.8-116.3 163.2 8.6 44.3 32.1 72 76 A A E -CE 48 84A 0 -24,-2.2 -24,-3.2 -2,-0.3 2,-0.5 -0.985 22.3-132.4-159.4 146.5 8.2 47.9 33.3 73 77 A S E -CE 47 83A 14 10,-2.4 10,-2.6 -2,-0.3 2,-0.6 -0.889 15.7-166.1-103.1 130.3 7.5 49.9 36.5 74 78 A I E +CE 46 82A 2 -28,-2.6 -29,-2.5 -2,-0.5 -28,-1.4 -0.951 37.6 112.2-115.2 109.4 4.9 52.7 36.4 75 79 A G E - E 0 81A 8 6,-1.7 6,-3.2 -2,-0.6 2,-0.1 -0.975 62.7 -72.9-162.9 175.3 5.2 55.1 39.4 76 80 A F 0 0 69 -2,-0.3 4,-0.2 4,-0.3 -31,-0.0 -0.350 360.0 360.0 -74.9 156.3 5.9 58.6 40.8 77 81 A N 0 0 104 2,-0.3 0, 0.0 -2,-0.1 0, 0.0 -0.973 360.0 360.0-157.4 360.0 9.5 60.0 41.1 78 ! 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 79 88 A T 0 0 82 0, 0.0 -2,-0.3 0, 0.0 -4,-0.1 0.000 360.0 360.0 360.0 115.5 5.9 62.7 38.5 80 89 A L - 0 0 15 -4,-0.2 2,-0.3 -6,-0.1 -4,-0.3 -0.205 360.0-170.5 -45.6 122.0 4.4 59.6 36.8 81 90 A T E -E 75 0A 33 -6,-3.2 -6,-1.7 -50,-0.1 2,-0.5 -0.894 18.7-152.2-120.3 147.8 7.4 57.7 35.4 82 91 A V E -E 74 0A 1 -52,-0.4 -52,-1.9 -2,-0.3 -8,-0.2 -0.991 13.7-176.5-122.6 122.6 7.6 54.7 33.1 83 92 A E E -E 73 0A 48 -10,-2.6 -10,-2.4 -2,-0.5 2,-0.2 -0.904 9.6-162.3-125.3 98.8 10.7 52.6 33.5 84 93 A P E -E 72 0A 21 0, 0.0 2,-0.4 0, 0.0 -12,-0.3 -0.556 11.0-162.9 -90.7 148.7 11.0 49.7 31.0 85 94 A Y E -E 71 0A 70 -14,-3.6 -14,-1.8 -2,-0.2 2,-0.2 -0.852 14.7-150.5-128.8 94.1 13.2 46.6 31.3 86 95 A F E -E 70 0A 27 -2,-0.4 2,-2.2 -16,-0.2 -16,-0.3 -0.458 14.9-135.0 -64.8 128.5 13.6 44.8 27.9 87 96 A L S S+ 0 0 22 -18,-2.5 2,-0.3 -2,-0.2 -1,-0.1 -0.445 79.3 90.5 -77.8 63.1 14.2 41.0 28.3 88 97 A H S S- 0 0 60 -2,-2.2 2,-0.9 -20,-0.1 -2,-0.1 -0.969 75.6-127.7-160.6 144.0 16.9 41.4 25.7 89 98 A E + 0 0 162 -2,-0.3 -2,-0.1 1,-0.2 0, 0.0 -0.832 29.3 168.0-101.6 100.0 20.7 42.0 25.7 90 99 A F - 0 0 29 -2,-0.9 -1,-0.2 2,-0.2 3,-0.1 0.852 38.5-136.5 -75.9 -37.8 21.4 44.9 23.3 91 100 A G S S+ 0 0 78 1,-0.2 2,-0.3 0, 0.0 -2,-0.1 0.496 77.0 46.2 88.7 7.4 25.0 45.4 24.5 92 101 A W S S- 0 0 85 2,-0.0 2,-0.2 0, 0.0 -1,-0.2 -0.977 87.2 -94.9-166.7 164.5 24.5 49.2 24.5 93 102 A D - 0 0 120 -2,-0.3 0, 0.0 -3,-0.1 0, 0.0 -0.556 20.3-158.9 -87.2 157.8 22.3 52.0 25.6 94 103 A F > + 0 0 32 -2,-0.2 3,-1.8 3,-0.1 -77,-0.3 -0.296 22.2 166.8-135.2 48.8 19.7 53.6 23.3 95 104 A Y T 3 S+ 0 0 59 1,-0.3 -77,-0.2 -79,-0.1 3,-0.1 -0.483 72.8 25.9 -65.9 131.1 19.0 57.0 24.8 96 105 A G T 3 S+ 0 0 31 -79,-3.0 -1,-0.3 1,-0.4 2,-0.2 0.422 94.7 125.9 89.7 0.5 17.1 59.1 22.3 97 106 A A < - 0 0 0 -3,-1.8 -80,-2.5 -80,-0.1 2,-0.5 -0.636 67.1-112.5 -86.5 149.0 15.6 56.1 20.6 98 107 A V E -AD 16 55A 8 -43,-2.1 -43,-2.3 -2,-0.2 2,-0.4 -0.706 32.4-163.2 -82.2 126.6 11.9 55.7 20.1 99 108 A V E -AD 15 54A 1 -84,-3.1 -84,-2.2 -2,-0.5 2,-0.4 -0.932 4.9-167.3-110.9 136.6 10.5 52.9 22.1 100 109 A K E -AD 14 53A 33 -47,-2.0 -47,-2.6 -2,-0.4 2,-0.4 -0.989 11.3-179.4-121.0 130.7 7.1 51.4 21.4 101 110 A I E -AD 13 52A 1 -88,-2.7 -88,-2.5 -2,-0.4 2,-0.5 -0.986 24.1-156.0-132.8 143.7 5.4 49.1 23.9 102 111 A I E -AD 12 51A 0 -51,-3.2 -51,-1.4 -2,-0.4 2,-0.7 -0.988 20.3-151.5-109.2 116.8 2.1 47.2 24.2 103 112 A V E +AD 11 50A 0 -92,-2.1 -92,-1.2 -2,-0.5 -53,-0.3 -0.831 21.4 171.3 -93.3 115.4 1.3 46.6 27.9 104 113 A L E - 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