==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 03-FEB-06 2DDW . COMPND 2 MOLECULE: PYRIDOXINE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.K.SAFO,F.N.MUSAYEV,M.L.DI SALVO,S.HUNT,J.B.CLAUDE, . 524 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22501.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 353 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 6.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 1 0.2 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 . 33 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 158 30.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.3 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 2 1 2 3 0 0 2 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 4 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 PARALLEL BRIDGES PER LADDER . 1 1 4 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 ANTIPARALLEL BRIDGES PER LADDER . 2 1 2 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 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 10 A K 0 0 231 0, 0.0 2,-0.7 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 5.4 21.1 -17.3 58.3 2 11 A S + 0 0 58 1,-0.2 4,-0.1 76,-0.0 73,-0.1 -0.828 360.0 125.9-101.1 114.1 20.2 -13.7 57.3 3 12 A R + 0 0 106 -2,-0.7 518,-2.0 2,-0.1 519,-0.4 0.292 49.9 100.0-137.7 -6.3 22.5 -11.9 54.8 4 13 A A S S- 0 0 20 71,-0.2 516,-0.0 516,-0.2 71,-0.0 -0.618 86.9 -83.3 -89.1 147.3 20.0 -10.8 52.2 5 14 A L - 0 0 40 -2,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.026 48.3-159.0 -43.3 152.5 18.5 -7.3 52.1 6 15 A Q - 0 0 31 71,-0.1 2,-0.3 -3,-0.1 71,-0.2 -0.946 8.5-170.8-136.7 157.3 15.6 -6.6 54.4 7 16 A A - 0 0 2 69,-1.1 72,-0.3 -2,-0.3 30,-0.2 -0.994 30.1-139.9-152.1 158.3 12.8 -4.1 54.4 8 17 A D S S+ 0 0 19 28,-1.1 73,-2.6 -2,-0.3 74,-1.6 0.971 88.4 35.7 -75.4 -61.3 10.0 -2.6 56.4 9 18 A I B -ab 37 82A 0 27,-1.6 29,-1.5 71,-0.2 74,-0.2 -0.614 51.6-161.8-102.7 156.2 7.5 -2.1 53.6 10 19 A V - 0 0 0 72,-1.1 74,-0.3 -2,-0.2 2,-0.2 -0.533 24.5-172.4-129.6 62.5 6.5 -4.0 50.4 11 20 A A - 0 0 1 72,-0.2 29,-1.5 27,-0.1 2,-0.5 -0.410 3.3-164.1 -64.1 125.1 4.6 -1.3 48.5 12 21 A V B +cd 40 85A 0 72,-3.0 74,-1.9 27,-0.2 2,-0.3 -0.949 35.3 87.0-115.9 115.1 3.0 -2.7 45.3 13 22 A Q - 0 0 14 27,-0.8 29,-0.5 -2,-0.5 75,-0.1 -0.992 67.0 -20.5-178.1-176.5 1.8 -0.3 42.6 14 23 A S - 0 0 12 73,-0.5 9,-2.8 -2,-0.3 10,-0.4 0.011 45.8-164.4 -42.1 146.1 2.3 1.9 39.4 15 24 A Q E -f 44 0B 25 28,-0.8 30,-0.9 7,-0.2 2,-0.4 -0.975 2.3-165.2-142.3 127.9 5.8 2.9 38.3 16 25 A V E -f 45 0B 12 5,-0.5 30,-0.2 -2,-0.3 3,-0.2 -0.938 25.4-150.6-120.7 139.2 6.7 5.7 35.7 17 26 A V S S+ 0 0 14 28,-1.1 2,-0.3 -2,-0.4 30,-0.1 0.584 98.0 30.8 -77.7 -9.6 9.9 6.5 33.8 18 27 A Y S S+ 0 0 4 28,-0.7 -1,-0.2 27,-0.1 30,-0.2 -0.918 104.8 31.6-150.4 120.4 8.6 10.1 33.9 19 28 A G S S- 0 0 7 -2,-0.3 2,-0.9 -3,-0.2 -3,-0.2 -0.305 78.9 -82.6 118.6 155.8 6.5 11.8 36.6 20 29 A S S S+ 0 0 11 193,-0.2 239,-0.3 -2,-0.1 2,-0.3 -0.847 80.0 98.6-101.4 101.2 5.8 11.8 40.2 21 30 A V > + 0 0 14 -2,-0.9 3,-1.4 -5,-0.1 -5,-0.5 -0.934 67.9 6.5-171.3 160.0 3.3 9.1 40.9 22 31 A G T >> S- 0 0 0 -2,-0.3 4,-2.1 1,-0.3 3,-1.9 -0.046 128.4 -19.5 53.5-157.4 3.2 5.5 42.2 23 32 A N H 3> S+ 0 0 11 -9,-2.8 4,-1.0 1,-0.3 -1,-0.3 0.705 129.4 79.9 -53.5 -13.7 6.5 4.0 43.5 24 33 A S H <4 S+ 0 0 36 -3,-1.4 -1,-0.3 -10,-0.4 -2,-0.2 0.297 113.6 13.1 -78.6 13.6 8.0 6.8 41.5 25 34 A I H <> S+ 0 0 4 -3,-1.9 4,-1.0 -5,-0.2 -2,-0.2 0.329 123.8 61.6-155.1 -25.2 7.2 9.3 44.3 26 35 A A H X S+ 0 0 4 -4,-2.1 4,-3.3 2,-0.2 -3,-0.2 0.907 98.3 54.2 -77.2 -47.7 6.3 7.0 47.2 27 36 A V H X S+ 0 0 32 -4,-1.0 4,-2.9 1,-0.2 5,-0.2 0.885 111.1 46.7 -55.0 -45.0 9.7 5.1 47.6 28 37 A P H > S+ 0 0 50 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.880 111.8 52.4 -66.7 -36.5 11.6 8.4 47.9 29 38 A A H X S+ 0 0 0 -4,-1.0 4,-0.8 2,-0.2 3,-0.3 0.966 113.0 44.5 -61.3 -50.2 9.0 9.5 50.3 30 39 A I H >< S+ 0 0 2 -4,-3.3 3,-2.5 1,-0.2 5,-0.4 0.982 106.2 57.4 -56.3 -65.0 9.5 6.3 52.3 31 40 A K H >< S+ 0 0 111 -4,-2.9 3,-1.3 1,-0.3 4,-0.3 0.787 100.9 61.1 -36.8 -40.0 13.3 6.4 52.2 32 41 A Q H 3< S+ 0 0 49 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.831 95.2 58.1 -61.7 -36.1 13.3 9.8 53.9 33 42 A N T << S- 0 0 28 -3,-2.5 -1,-0.3 -4,-0.8 -2,-0.2 0.153 127.9 -99.7 -80.9 21.3 11.5 8.6 57.0 34 43 A G S < S+ 0 0 63 -3,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.950 78.4 138.6 61.3 55.1 14.4 6.2 57.4 35 44 A L - 0 0 14 -5,-0.4 -1,-0.2 -4,-0.3 2,-0.2 -0.994 47.9-136.9-139.9 140.4 12.8 3.1 56.0 36 45 A N + 0 0 94 -2,-0.4 -27,-1.6 -6,-0.1 -28,-1.1 -0.546 33.5 173.1 -84.9 152.9 13.7 0.2 53.6 37 46 A V B -a 9 0A 15 -2,-0.2 2,-0.4 -30,-0.2 -27,-0.2 -0.998 30.2-139.1-161.8 158.1 11.2 -0.9 51.0 38 47 A F - 0 0 13 -29,-1.5 2,-0.7 -2,-0.3 247,-0.1 -0.990 16.1-153.3-126.4 127.4 10.5 -3.1 48.0 39 48 A A - 0 0 29 -2,-0.4 -27,-0.2 245,-0.4 -28,-0.0 -0.876 8.8-174.0-106.6 107.8 8.5 -1.9 45.0 40 49 A V B -c 12 0A 0 -29,-1.5 -27,-0.8 -2,-0.7 2,-0.2 -0.887 24.1-142.2 -99.4 104.0 6.6 -4.5 43.1 41 50 A P - 0 0 2 0, 0.0 -27,-0.2 0, 0.0 3,-0.1 -0.439 20.5-171.0 -73.2 138.5 5.2 -2.6 40.1 42 51 A T S S+ 0 0 0 -29,-0.5 17,-2.5 1,-0.3 2,-0.3 0.859 78.3 13.4 -92.6 -50.6 1.7 -3.5 38.7 43 52 A V E - G 0 58B 10 15,-0.3 -28,-0.8 44,-0.3 -1,-0.3 -0.834 65.5-157.0-121.0 161.7 1.8 -1.3 35.5 44 53 A L E +fG 15 57B 0 13,-3.1 13,-0.6 -2,-0.3 -28,-0.2 -0.695 25.9 161.7-146.7 91.0 4.9 0.3 33.9 45 54 A L E -fG 16 56B 18 -30,-0.9 -28,-1.1 -2,-0.2 11,-0.2 -0.135 47.3-119.3 -97.9-170.1 4.3 3.2 31.7 46 55 A S S S- 0 0 1 9,-1.4 -28,-0.7 1,-0.3 2,-0.2 0.821 89.8 -24.0 -94.9 -51.0 6.1 6.2 30.1 47 56 A N S S- 0 0 0 8,-0.3 -1,-0.3 -30,-0.1 -28,-0.1 -0.713 90.0 -56.8-144.5-166.6 4.0 8.9 31.8 48 57 A T > - 0 0 16 -2,-0.2 3,-2.5 -30,-0.2 5,-0.2 -0.677 43.8-129.1 -84.0 135.2 0.5 9.4 33.3 49 58 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.885 105.5 69.2 -52.3 -39.1 -2.3 8.6 30.9 50 59 A H T 3 S+ 0 0 118 2,-0.1 -2,-0.0 -3,-0.0 4,-0.0 0.632 88.8 82.8 -55.6 -10.8 -3.9 11.9 31.6 51 60 A Y S < S- 0 0 74 -3,-2.5 290,-0.0 1,-0.1 0, 0.0 0.649 102.6 -91.0 -65.7-129.5 -1.0 13.5 29.8 52 61 A D S S+ 0 0 131 -4,-0.1 -2,-0.1 0, 0.0 -1,-0.1 0.508 102.8 2.8-127.4 -16.2 -0.9 13.8 26.0 53 62 A T + 0 0 26 -5,-0.2 284,-0.0 2,-0.0 280,-0.0 0.524 66.9 174.1-133.5 -79.6 0.8 10.5 24.9 54 63 A F - 0 0 85 279,-0.1 2,-0.2 280,-0.1 280,-0.1 0.858 9.8-165.9 61.1 121.6 1.9 7.8 27.3 55 64 A Y + 0 0 56 278,-0.1 -9,-1.4 275,-0.1 -8,-0.3 -0.713 41.5 60.9-126.4 175.8 3.3 4.4 26.2 56 65 A G E -G 45 0B 16 -11,-0.2 -11,-0.2 -2,-0.2 -10,-0.1 -0.151 58.5-136.6 90.5 167.6 4.0 1.1 27.9 57 66 A G E -G 44 0B 18 -13,-0.6 -13,-3.1 -12,-0.1 2,-0.3 -0.366 30.9 -48.0-137.7-144.7 1.5 -1.3 29.6 58 67 A A E -G 43 0B 38 -15,-0.3 -15,-0.3 -2,-0.1 3,-0.1 -0.814 52.8-105.9-106.3 144.6 0.7 -3.5 32.6 59 68 A I - 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0 0 74 -5,-1.4 -1,-0.2 -6,-0.2 -2,-0.1 -0.622 54.3-104.3 -76.4 126.0 36.8 15.6 36.5 496 248 B A >> - 0 0 70 -2,-0.4 4,-3.1 -3,-0.1 3,-0.6 -0.247 32.7-115.8 -53.9 131.5 39.6 14.6 34.1 497 249 B L H >> S+ 0 0 34 1,-0.2 4,-2.7 2,-0.2 3,-0.6 0.849 110.2 42.6 -29.0 -86.6 39.0 11.1 32.7 498 250 B T H 3> S+ 0 0 44 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.790 117.0 50.7 -36.4 -42.2 41.9 9.1 34.1 499 251 B D H <> S+ 0 0 61 -3,-0.6 4,-2.2 2,-0.2 -1,-0.3 0.972 113.2 45.1 -63.2 -52.0 41.4 10.8 37.4 500 252 B A H X S+ 0 0 67 -4,-1.9 4,-2.8 -5,-0.3 3,-1.6 0.999 112.1 48.0 -62.6 -66.1 40.5 5.8 39.3 503 255 B R H 3X S+ 0 0 118 -4,-2.2 4,-3.9 1,-0.3 5,-0.2 0.880 111.4 49.7 -38.1 -60.7 38.0 7.4 41.7 504 256 B A H 3X S+ 0 0 2 -4,-2.7 4,-1.8 1,-0.2 -1,-0.3 0.795 111.9 50.7 -53.2 -30.5 35.1 5.4 40.4 505 257 B G H X S+ 0 0 81 -4,-2.8 4,-2.3 1,-0.2 3,-0.9 0.936 109.3 56.6 -51.6 -51.4 38.2 3.3 44.3 507 259 B R H 3X S+ 0 0 24 -4,-3.9 4,-2.6 1,-0.3 5,-0.3 0.900 101.3 56.2 -47.5 -51.0 34.5 3.9 44.9 508 260 B V H 3X S+ 0 0 1 -4,-1.8 4,-1.3 1,-0.2 -1,-0.3 0.842 110.7 44.2 -53.0 -39.0 33.6 0.4 43.9 509 261 B L H S+ 0 0 0 -4,-2.4 5,-1.7 2,-0.2 4,-0.4 0.883 107.7 60.7 -67.5 -38.0 28.8 -4.2 52.2 516 268 B Q H ><5S+ 0 0 63 -4,-3.3 3,-1.7 3,-0.2 -2,-0.2 0.969 106.2 45.9 -52.9 -56.4 31.4 -6.7 53.3 517 269 B Q H 3<5S+ 0 0 71 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.937 111.8 48.6 -50.7 -58.4 31.1 -5.6 57.0 518 270 B H T 3<5S- 0 0 109 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.497 109.9-132.5 -62.7 -1.3 27.2 -5.5 57.0 519 271 B E T < 5 + 0 0 122 -3,-1.7 2,-0.4 -4,-0.4 -3,-0.2 0.916 43.7 168.0 46.6 58.2 27.7 -9.0 55.4 520 272 B S < - 0 0 7 -5,-1.7 -516,-0.2 2,-0.1 -1,-0.2 -0.799 40.1-149.2-102.6 141.8 25.2 -8.4 52.6 521 273 B D S S+ 0 0 75 -518,-2.0 2,-0.3 -2,-0.4 -517,-0.1 0.464 89.7 49.3 -86.8 1.3 24.9 -10.7 49.6 522 274 B E S S- 0 0 8 -519,-0.4 -2,-0.1 -46,-0.1 -46,-0.1 -0.872 102.4 -87.6-130.8 162.0 23.8 -7.6 47.6 523 275 B L - 0 0 4 -2,-0.3 2,-0.3 -46,-0.2 -11,-0.1 -0.292 35.1-158.3 -70.7 156.7 25.6 -4.2 47.4 524 276 B I - 0 0 43 -13,-0.3 -6,-0.1 -4,-0.1 -9,-0.1 -0.819 11.2-137.6-145.5 105.1 24.8 -1.4 49.8 525 277 B L - 0 0 39 -2,-0.3 3,-0.1 1,-0.1 -13,-0.0 -0.345 19.1-165.9 -62.0 127.5 25.4 2.3 49.1 526 278 B P - 0 0 19 0, 0.0 -1,-0.1 0, 0.0 -15,-0.0 0.088 45.4 -51.2 -92.0-153.6 26.9 4.3 52.0 527 279 B P 0 0 90 0, 0.0 -228,-0.1 0, 0.0 0, 0.0 -0.281 360.0 360.0 -80.0 176.4 26.9 8.1 52.1 528 280 B L 0 0 153 -229,-0.1 -228,-0.1 -3,-0.1 -232,-0.0 -0.206 360.0 360.0 -64.0 360.0 28.3 10.2 49.3