==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE, TRANSFERASE 30-SEP-13 4MZU . COMPND 2 MOLECULE: WXCM-LIKE PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA DENITRIFICANS; . AUTHOR D.P.CHANTIGIAN,J.B.THODEN,H.M.HOLDEN . 3415 36 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 137650.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 2530 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 677 19.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 829 24.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 35 1.0 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 . 35 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 5 0.1 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 . 376 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 285 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 102 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 0.7 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 1 0 2 1 0 1 1 2 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 64155 21 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 12 23 36 26 47 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 . 10 0 10 2 0 24 12 12 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 M 0 0 97 0, 0.0 18,-2.8 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 106.1 -8.9 24.6 -3.9 2 2 A I B -a 19 0A 88 16,-0.2 18,-0.2 4,-0.0 16,-0.1 -0.942 360.0-127.4 -95.3 116.4 -10.6 24.6 -0.5 3 3 A H > - 0 0 37 16,-2.7 3,-2.1 -2,-0.6 20,-0.1 -0.384 9.8-127.3 -70.7 145.1 -14.3 23.7 -1.0 4 4 A K T 3 S+ 0 0 204 1,-0.3 -1,-0.1 3,-0.1 16,-0.1 0.782 110.9 56.7 -59.9 -30.3 -16.8 26.1 0.5 5 5 A L T 3 S+ 0 0 72 2,-0.1 17,-1.7 290,-0.0 -1,-0.3 0.375 93.1 86.7 -86.2 2.6 -18.5 23.2 2.2 6 6 A A S < S- 0 0 15 -3,-2.1 2,-0.5 15,-0.3 18,-0.2 -0.616 72.2-137.3 -90.1 156.1 -15.2 22.2 4.0 7 7 A D E +i 24 0B 32 16,-3.7 18,-2.4 -2,-0.2 2,-0.6 -0.768 32.2 170.3-112.8 87.5 -14.0 23.6 7.4 8 8 A V E +i 25 0B 33 -2,-0.5 18,-0.2 16,-0.2 16,-0.1 -0.840 15.5 168.2-103.7 121.5 -10.3 24.3 7.1 9 9 A Q + 0 0 98 16,-4.0 2,-0.2 -2,-0.6 17,-0.2 0.645 48.6 97.0-100.9 -16.9 -8.5 26.2 9.8 10 10 A S - 0 0 6 15,-0.7 3,-0.2 16,-0.2 18,-0.1 -0.496 53.2-160.7 -79.1 145.7 -4.9 25.7 8.8 11 11 A Q S S+ 0 0 172 16,-0.6 2,-0.8 -2,-0.2 -1,-0.1 0.549 74.3 85.0 -95.5 -3.7 -3.0 28.2 6.8 12 12 A N + 0 0 91 17,-0.5 19,-2.4 15,-0.3 2,-0.5 -0.436 48.2 126.3-113.8 61.4 -0.4 25.7 5.8 13 13 A I B -o 31 0C 35 -2,-0.8 19,-0.2 17,-0.2 3,-0.1 -0.945 53.0-127.9-114.8 127.2 -1.6 23.9 2.8 14 14 A G > - 0 0 21 17,-1.5 3,-1.4 18,-0.5 20,-0.2 -0.187 40.7 -63.8 -80.0 172.9 0.7 23.8 -0.2 15 15 A D T 3 S+ 0 0 93 1,-0.3 19,-1.8 18,-0.1 -1,-0.2 -0.173 115.1 11.5 -62.9 138.0 -0.1 24.7 -3.8 16 16 A N T 3 S+ 0 0 118 1,-0.3 2,-0.4 17,-0.2 -1,-0.3 0.710 84.3 144.8 70.4 18.5 -2.6 22.7 -5.8 17 17 A T < - 0 0 3 -3,-1.4 2,-0.5 17,-0.2 -1,-0.3 -0.753 37.1-151.1 -79.9 133.5 -3.9 20.8 -2.8 18 18 A K E - b 0 36A 93 17,-2.9 19,-3.1 -2,-0.4 2,-0.5 -0.939 12.8-172.5-106.5 129.4 -7.6 20.1 -3.0 19 19 A V E -ab 2 37A 0 -18,-2.8 -16,-2.7 -2,-0.5 -13,-0.2 -0.987 16.7-160.8-113.9 122.3 -9.8 19.8 0.1 20 20 A W > - 0 0 83 17,-2.2 3,-0.8 -2,-0.5 20,-0.2 -0.081 33.4 -45.6 -96.4-167.2 -13.3 18.7 -0.7 21 21 A Q T 3 S+ 0 0 8 1,-0.2 19,-1.9 18,-0.1 -15,-0.3 -0.139 112.3 12.2 -75.8 152.1 -16.5 18.9 1.1 22 22 A F T 3 S+ 0 0 4 -17,-1.7 2,-0.5 1,-0.3 -1,-0.2 0.819 86.6 142.7 64.4 26.8 -17.3 18.1 4.8 23 23 A C < - 0 0 0 -3,-0.8 -16,-3.7 17,-0.2 2,-0.5 -0.870 38.4-156.1 -96.4 141.3 -13.6 18.0 5.6 24 24 A V E +ij 7 42B 3 17,-1.7 19,-2.6 -2,-0.5 2,-0.4 -0.948 13.4 178.8-111.9 125.3 -12.4 19.4 8.9 25 25 A I E -ij 8 43B 0 -18,-2.4 -16,-4.0 -2,-0.5 -15,-0.7 -0.945 20.3-137.4-132.4 117.4 -8.8 20.5 9.0 26 26 A L > - 0 0 33 17,-2.6 3,-1.4 -2,-0.4 -16,-0.2 -0.200 24.1-105.8 -78.6 160.4 -7.4 21.9 12.3 27 27 A A T 3 S+ 0 0 51 1,-0.3 -16,-0.6 -18,-0.2 -15,-0.3 0.787 111.8 53.3 -57.6 -37.3 -5.1 25.0 12.5 28 28 A G T 3 S+ 0 0 43 -18,-0.1 -1,-0.3 -17,-0.1 19,-0.2 0.622 82.8 113.0 -79.0 -8.5 -1.8 23.2 13.4 29 29 A A < - 0 0 0 -3,-1.4 -17,-0.5 14,-0.2 2,-0.4 -0.261 50.0-157.9 -67.7 145.6 -1.9 20.8 10.4 30 30 A V E + p 0 48C 62 17,-2.2 19,-2.5 15,-0.1 2,-0.4 -0.992 12.1 178.7-123.8 134.3 0.7 21.1 7.6 31 31 A I E -op 13 49C 3 -19,-2.4 -17,-1.5 -2,-0.4 19,-0.2 -0.977 16.9-141.0-134.8 135.8 -0.1 19.6 4.2 32 32 A G > - 0 0 16 17,-1.5 3,-0.6 18,-1.2 -18,-0.5 0.077 38.6 -52.8 -88.0-160.7 2.3 19.8 1.2 33 33 A R T 3 S+ 0 0 141 1,-0.2 19,-2.6 -20,-0.1 20,-0.2 -0.448 107.1 11.2 -84.5 148.3 1.7 20.3 -2.5 34 34 A N T 3 S+ 0 0 84 -19,-1.8 -17,-0.2 17,-0.2 -1,-0.2 0.756 81.3 149.0 70.1 27.5 -0.6 18.5 -4.8 35 35 A C < - 0 0 1 -3,-0.6 -17,-2.9 17,-0.2 2,-0.5 -0.578 37.6-146.2 -90.9 157.7 -2.6 16.5 -2.3 36 36 A N E -bc 18 54A 54 17,-2.3 19,-2.9 -2,-0.2 2,-0.8 -0.964 11.7-173.8-124.8 115.6 -6.3 15.3 -2.6 37 37 A I E -bc 19 55A 1 -19,-3.1 -17,-2.2 -2,-0.5 19,-0.2 -0.905 21.7-145.7-110.0 104.8 -8.2 15.2 0.6 38 38 A C - 0 0 19 17,-3.2 3,-0.3 -2,-0.8 21,-0.2 -0.185 28.3 -73.6 -75.8 162.5 -11.5 13.7 -0.3 39 39 A A S S+ 0 0 3 1,-0.2 19,-0.6 18,-0.1 -17,-0.2 -0.089 109.6 26.6 -54.3 145.7 -14.8 14.5 1.3 40 40 A N S S+ 0 0 16 -19,-1.9 18,-1.2 1,-0.3 2,-0.3 0.896 90.7 132.2 69.0 35.2 -15.9 13.5 4.8 41 41 A S - 0 0 2 -3,-0.3 -17,-1.7 -20,-0.3 2,-0.4 -0.936 42.8-149.8-116.3 153.3 -12.3 13.4 6.0 42 42 A L E -jk 24 60B 13 17,-2.5 19,-3.2 -2,-0.3 2,-0.4 -0.962 9.7-174.1-125.2 137.1 -10.7 14.8 9.2 43 43 A I E -jk 25 61B 0 -19,-2.6 -17,-2.6 -2,-0.4 19,-0.2 -0.994 13.6-151.7-133.0 125.3 -7.2 16.1 10.0 44 44 A E - 0 0 41 17,-2.7 3,-0.3 -2,-0.4 18,-0.1 -0.095 30.1 -89.1 -88.0-172.2 -6.0 17.2 13.4 45 45 A N S S+ 0 0 63 1,-0.2 2,-1.7 -17,-0.1 -15,-0.1 0.945 111.6 49.3 -72.5 -56.7 -3.3 19.7 14.6 46 46 A D S S+ 0 0 104 -17,-0.1 18,-2.9 2,-0.0 19,-1.0 -0.533 84.4 117.2 -93.6 83.8 -0.1 17.8 14.9 47 47 A V E - q 0 65C 3 -2,-1.7 -17,-2.2 -3,-0.3 2,-0.4 -0.989 43.2-164.3-140.9 136.3 -0.2 16.2 11.5 48 48 A V E -pq 30 66C 60 17,-1.3 19,-2.8 -2,-0.4 2,-0.4 -0.999 7.0-173.3-123.2 134.4 2.3 16.6 8.7 49 49 A I E -pq 31 67C 3 -19,-2.5 -17,-1.5 -2,-0.4 19,-0.2 -0.996 12.8-147.7-127.8 129.5 1.3 15.5 5.2 50 50 A G - 0 0 13 17,-2.5 -18,-1.2 -2,-0.4 3,-0.4 0.318 37.0 -55.6 -73.5-157.2 3.8 15.5 2.4 51 51 A D S S+ 0 0 58 1,-0.2 19,-2.3 -19,-0.2 20,-0.3 -0.623 110.5 11.5 -81.9 147.1 3.5 16.1 -1.4 52 52 A N S S+ 0 0 61 -19,-2.6 2,-0.4 -2,-0.3 -1,-0.2 0.852 82.1 155.6 60.6 40.3 1.2 14.1 -3.7 53 53 A V - 0 0 1 -3,-0.4 -17,-2.3 -20,-0.2 2,-0.5 -0.831 30.3-154.9 -96.0 136.8 -0.7 12.3 -1.0 54 54 A T E -cd 36 72A 25 17,-1.8 19,-2.6 -2,-0.4 2,-0.5 -0.939 9.5-175.7-104.7 129.9 -4.2 11.1 -1.7 55 55 A I E -cd 37 73A 1 -19,-2.9 -17,-3.2 -2,-0.5 19,-0.2 -0.933 16.5-153.3-122.3 108.2 -6.5 10.7 1.3 56 56 A K > - 0 0 53 17,-2.6 3,-0.6 -2,-0.5 20,-0.1 -0.058 35.8 -70.1 -73.1 170.8 -9.7 9.1 0.2 57 57 A S T 3 S+ 0 0 2 1,-0.2 19,-2.5 18,-0.1 20,-0.3 -0.205 109.5 38.4 -68.0 164.0 -13.0 9.7 2.1 58 58 A G T 3 S+ 0 0 12 -18,-1.2 2,-0.4 -19,-0.6 -1,-0.2 0.610 85.5 128.4 77.0 8.0 -13.9 8.4 5.6 59 59 A V < - 0 0 0 -3,-0.6 -17,-2.5 -21,-0.2 2,-0.6 -0.826 42.1-160.4 -98.9 133.3 -10.4 8.8 7.0 60 60 A Q E -kl 42 78B 8 17,-0.6 2,-0.9 -2,-0.4 19,-0.7 -0.934 3.2-161.0-114.8 124.0 -9.2 10.6 10.2 61 61 A I E -k 43 0B 0 -19,-3.2 -17,-2.7 -2,-0.6 4,-0.1 -0.818 22.1-162.3 -98.6 99.4 -5.6 11.7 10.6 62 62 A W > - 0 0 3 -2,-0.9 3,-0.9 1,-0.2 18,-0.1 -0.066 33.4 -70.2 -77.6 168.9 -5.1 12.2 14.3 63 63 A D T 3 S+ 0 0 50 1,-0.2 -16,-0.2 -16,-0.1 -1,-0.2 -0.399 119.3 35.4 -57.0 140.0 -2.5 14.1 16.2 64 64 A G T 3 S+ 0 0 10 -18,-2.9 23,-2.3 1,-0.3 2,-0.5 0.611 86.1 123.0 92.1 17.5 0.9 12.3 16.0 65 65 A I E < -qr 47 87C 2 -19,-1.0 -17,-1.3 -3,-0.9 2,-0.5 -0.923 37.9-171.6-118.7 128.8 0.5 11.0 12.4 66 66 A H E -qr 48 88C 57 21,-2.4 23,-2.2 -2,-0.5 2,-0.5 -0.987 1.4-169.4-118.6 130.2 3.0 11.8 9.8 67 67 A I E -qr 49 89C 0 -19,-2.8 -17,-2.5 -2,-0.5 23,-0.2 -0.967 12.8-153.0-123.3 119.1 2.3 10.9 6.2 68 68 A Q > - 0 0 59 21,-2.3 3,-1.1 -2,-0.5 24,-0.1 -0.108 36.5 -52.6 -81.1-175.5 5.2 11.2 3.7 69 69 A D T 3 S+ 0 0 62 1,-0.2 23,-2.0 22,-0.1 24,-0.3 -0.109 114.1 9.7 -60.2 149.3 5.3 11.9 -0.0 70 70 A D T 3 S+ 0 0 53 -19,-2.3 305,-0.7 21,-0.2 -1,-0.2 0.504 84.3 153.2 68.1 13.9 3.4 9.8 -2.6 71 71 A V < - 0 0 0 -3,-1.1 -17,-1.8 -20,-0.3 2,-0.5 -0.402 34.2-149.9 -78.4 143.2 1.3 7.9 0.0 72 72 A F E -de 54 94A 19 21,-2.2 23,-3.1 -19,-0.2 2,-0.6 -0.979 9.7-170.3-112.4 118.6 -2.1 6.5 -0.9 73 73 A I E -de 55 95A 0 -19,-2.6 -17,-2.6 -2,-0.5 23,-0.1 -0.950 20.1-140.8-107.6 118.4 -4.6 6.3 2.0 74 74 A G > - 0 0 0 21,-2.4 3,-1.4 -2,-0.6 24,-0.2 -0.099 33.1 -68.9 -77.5 176.1 -7.7 4.3 0.9 75 75 A P T 3 S+ 0 0 9 0, 0.0 23,-2.1 0, 0.0 -17,-0.2 -0.299 115.1 5.6 -66.3 136.9 -11.3 5.0 1.7 76 76 A N T 3 S+ 0 0 10 -19,-2.5 -18,-0.1 1,-0.2 -17,-0.1 0.638 81.9 160.1 74.3 19.8 -12.3 4.4 5.3 77 77 A V < - 0 0 0 -3,-1.4 -17,-0.6 -20,-0.3 2,-0.5 -0.449 27.3-150.1 -66.9 140.9 -8.8 3.7 6.5 78 78 A T B -lm 60 100B 0 21,-2.3 23,-2.5 -19,-0.2 2,-0.2 -0.982 13.5-170.2-120.4 134.5 -8.8 4.3 10.3 79 79 A F - 0 0 0 -19,-0.7 2,-0.3 -2,-0.5 23,-0.1 -0.617 8.1-155.2-105.6 170.9 -5.8 5.4 12.4 80 80 A T - 0 0 16 21,-0.3 24,-0.4 22,-0.2 3,-0.1 -0.946 19.1-164.8-145.1 168.6 -5.4 5.6 16.2 81 81 A N S S+ 0 0 54 -2,-0.3 2,-0.3 1,-0.3 21,-0.1 0.455 73.1 44.9-127.3 -17.6 -3.5 7.3 19.0 82 82 A D 0 0 139 21,-0.0 -1,-0.3 22,-0.0 22,-0.0 -0.948 360.0 360.0-155.8 113.5 -3.9 5.4 22.3 83 83 A K 0 0 167 -2,-0.3 21,-0.0 -3,-0.1 19,-0.0 -0.162 360.0 360.0 -60.7 360.0 -3.5 1.6 22.9 84 ! 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 85 95 A L 0 0 158 0, 0.0 2,-0.6 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0-153.3 2.1 7.6 20.0 86 96 A K - 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