==== 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 UNKNOWN FUNCTION 10-MAY-07 2PW0 . COMPND 2 MOLECULE: PRPF METHYLACONITATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA ONEIDENSIS; . AUTHOR G.S.GARVEY,I.R.RAYMENT . 723 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31338.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 470 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 181 25.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 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 . 66 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.7 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 2 0 0 0 0 2 4 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 2 3 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 PARALLEL BRIDGES PER LADDER . 4 7 1 4 4 6 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 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 F 0 0 253 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 86.0 32.4 -18.6 36.7 2 7 A P - 0 0 76 0, 0.0 382,-0.3 0, 0.0 3,-0.1 -0.175 360.0 -84.2 -65.4 161.6 33.3 -22.0 35.2 3 8 A P - 0 0 112 0, 0.0 381,-0.4 0, 0.0 2,-0.1 -0.205 54.1 -93.5 -56.9 153.5 36.5 -22.5 33.1 4 9 A Q - 0 0 90 379,-0.2 2,-0.2 -3,-0.1 377,-0.0 -0.397 41.3-120.3 -59.4 148.2 36.3 -21.6 29.4 5 10 A I E -A 382 0A 41 377,-2.8 377,-1.5 -3,-0.1 2,-0.4 -0.589 20.5-134.7 -85.4 158.9 35.4 -24.5 27.2 6 11 A K E -A 381 0A 107 -2,-0.2 2,-0.4 375,-0.2 375,-0.2 -0.955 18.3-172.3-116.3 137.2 37.8 -25.6 24.4 7 12 A V E -A 380 0A 4 373,-2.5 373,-2.6 -2,-0.4 20,-0.1 -0.996 29.5-117.3-131.2 122.2 36.7 -26.4 20.9 8 13 A A E +A 379 0A 24 -2,-0.4 2,-0.3 18,-0.4 371,-0.3 -0.366 52.2 151.9 -59.1 133.8 39.0 -27.8 18.3 9 14 A A E -A 378 0A 10 369,-2.4 369,-2.1 13,-0.1 2,-0.4 -0.984 38.9-137.6-160.6 162.0 39.4 -25.4 15.4 10 15 A T E -AB 377 21A 12 11,-2.1 11,-3.2 -2,-0.3 2,-0.6 -1.000 12.6-148.8-132.1 128.1 41.7 -24.2 12.7 11 16 A Y E +AB 376 20A 35 365,-3.4 364,-2.9 -2,-0.4 365,-2.0 -0.888 32.7 173.0 -98.5 119.6 42.2 -20.5 11.8 12 17 A M E -AB 374 19A 2 7,-2.3 7,-2.2 -2,-0.6 2,-0.6 -0.929 37.7-130.8-130.4 149.5 43.0 -20.2 8.1 13 18 A R E -AB 373 18A 25 360,-2.4 360,-2.1 -2,-0.3 2,-0.5 -0.905 25.5-176.4 -89.4 126.4 43.5 -17.7 5.3 14 19 A G E > -AB 372 17A 0 3,-2.3 3,-1.6 -2,-0.6 358,-0.2 -0.990 61.9 -48.7-120.0 118.7 41.4 -18.7 2.3 15 20 A G T 3 S- 0 0 0 356,-2.9 89,-0.1 -2,-0.5 147,-0.1 -0.322 123.2 -18.2 55.9-130.3 42.0 -16.4 -0.6 16 21 A T T 3 S+ 0 0 13 292,-0.2 2,-0.3 -3,-0.1 -1,-0.2 -0.029 127.6 69.0 -98.4 29.1 41.8 -12.8 0.6 17 22 A S E < -B 14 0A 6 -3,-1.6 -3,-2.3 87,-0.1 2,-0.3 -0.932 64.1-143.3-139.3 163.9 39.9 -13.6 3.8 18 23 A K E +B 13 0A 78 47,-2.8 2,-0.3 -2,-0.3 -5,-0.2 -0.954 24.6 162.5-126.3 148.8 40.4 -15.3 7.2 19 24 A G E -B 12 0A 1 -7,-2.2 -7,-2.3 -2,-0.3 2,-0.6 -0.990 40.6-103.7-156.5 165.0 38.1 -17.5 9.2 20 25 A V E -Bc 11 69A 0 48,-2.1 50,-2.3 -2,-0.3 2,-0.4 -0.870 37.8-156.9 -94.1 124.9 37.7 -20.0 12.0 21 26 A F E -Bc 10 70A 0 -11,-3.2 -11,-2.1 -2,-0.6 2,-0.4 -0.832 11.4-176.9-108.7 132.4 37.1 -23.5 10.6 22 27 A F E - c 0 71A 0 48,-2.5 50,-2.6 -2,-0.4 2,-0.4 -0.982 26.6-130.3-126.7 143.0 35.4 -26.4 12.6 23 28 A R E >> - c 0 72A 59 -2,-0.4 3,-1.6 -15,-0.3 4,-0.6 -0.744 30.5-125.6 -77.3 138.1 34.6 -30.0 11.9 24 29 A L G >4 S+ 0 0 48 48,-2.7 3,-1.6 -2,-0.4 49,-0.1 0.900 109.2 56.5 -51.5 -43.9 31.0 -30.6 12.7 25 30 A Q G 34 S+ 0 0 99 1,-0.3 -1,-0.3 -3,-0.0 7,-0.1 0.669 100.1 59.1 -67.2 -18.0 31.9 -33.4 15.1 26 31 A D G <4 S+ 0 0 46 -3,-1.6 -18,-0.4 -18,-0.1 -1,-0.3 0.571 86.1 97.2 -86.2 -11.2 34.2 -31.2 17.2 27 32 A L S << S- 0 0 6 -3,-1.6 5,-0.1 -4,-0.6 11,-0.0 -0.466 91.7 -91.4 -75.9 150.3 31.4 -28.7 18.1 28 33 A P > - 0 0 43 0, 0.0 3,-1.6 0, 0.0 4,-0.3 -0.260 45.9-106.3 -52.2 149.2 29.6 -29.0 21.4 29 34 A E G > S+ 0 0 84 1,-0.3 3,-1.7 2,-0.2 4,-0.2 0.868 119.5 54.3 -50.3 -45.4 26.5 -31.3 21.0 30 35 A A G 3 S+ 0 0 70 1,-0.3 3,-0.4 2,-0.1 8,-0.4 0.719 108.1 51.3 -63.8 -23.6 24.0 -28.4 21.1 31 36 A A G < S+ 0 0 3 -3,-1.6 -1,-0.3 6,-0.2 -2,-0.2 0.364 83.1 90.4 -94.1 1.3 25.9 -26.6 18.3 32 37 A Q S < S+ 0 0 77 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.1 0.479 88.4 49.9 -81.3 -0.3 25.9 -29.7 16.0 33 38 A V S S- 0 0 94 -3,-0.4 5,-0.4 -4,-0.2 4,-0.1 -0.952 103.0 -91.4-125.8 152.4 22.6 -28.5 14.5 34 39 A P S S+ 0 0 102 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.294 78.0 83.3 -54.2 144.4 21.7 -25.0 13.1 35 40 A G S > S- 0 0 18 1,-0.1 4,-2.5 -4,-0.1 3,-0.2 -0.880 90.4 -46.9 149.7-174.4 20.2 -22.7 15.7 36 41 A P H > S+ 0 0 28 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.809 125.7 54.6 -58.0 -37.4 20.8 -20.3 18.6 37 42 A A H > S+ 0 0 47 -7,-0.2 4,-2.0 2,-0.2 -6,-0.2 0.924 111.9 44.8 -62.9 -43.8 23.3 -22.5 20.5 38 43 A R H > S+ 0 0 7 -8,-0.4 4,-2.4 -5,-0.4 5,-0.2 0.959 115.5 46.9 -65.0 -49.3 25.4 -22.7 17.3 39 44 A D H X S+ 0 0 38 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.904 110.4 53.0 -57.5 -43.8 25.2 -19.0 16.6 40 45 A A H X S+ 0 0 59 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.894 110.2 47.9 -62.1 -40.9 25.9 -18.1 20.3 41 46 A L H X S+ 0 0 10 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.933 114.4 45.4 -62.4 -49.7 29.1 -20.2 20.2 42 47 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.898 110.6 53.5 -65.8 -39.9 30.3 -18.7 16.9 43 48 A L H X>S+ 0 0 15 -4,-2.9 5,-2.8 -5,-0.2 4,-1.9 0.939 112.0 45.4 -56.7 -46.0 29.5 -15.2 18.0 44 49 A R H <5S+ 0 0 87 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.912 110.4 53.6 -70.6 -38.0 31.6 -15.7 21.2 45 50 A V H <5S+ 0 0 5 -4,-2.7 14,-3.0 1,-0.2 -1,-0.2 0.941 115.3 40.2 -57.1 -46.1 34.5 -17.3 19.3 46 51 A I H <5S- 0 0 1 -4,-2.3 14,-2.2 12,-0.3 -1,-0.2 0.754 117.6-110.8 -76.7 -26.0 34.7 -14.3 16.9 47 52 A G T <5 - 0 0 9 -4,-1.9 10,-0.3 1,-0.3 8,-0.3 0.713 57.4-175.2 100.9 25.7 34.1 -11.7 19.6 48 53 A S < + 0 0 8 -5,-2.8 -1,-0.3 -6,-0.2 44,-0.1 -0.730 48.7 37.5-114.6 160.9 30.6 -10.5 18.7 49 54 A P S S+ 0 0 66 0, 0.0 43,-0.3 0, 0.0 42,-0.1 0.610 74.6 175.4 -73.9 146.8 28.4 -8.6 19.2 50 55 A D > - 0 0 21 41,-2.9 3,-1.7 1,-0.1 -2,-0.1 -0.911 26.3-167.6-127.3 106.9 30.9 -5.8 19.9 51 56 A P T 3 S+ 0 0 125 0, 0.0 -1,-0.1 0, 0.0 41,-0.1 0.722 93.7 58.2 -61.5 -20.5 29.8 -2.2 20.6 52 57 A Y T 3 S- 0 0 188 1,-0.0 40,-0.1 40,-0.0 -2,-0.0 0.629 98.9-139.6 -83.3 -15.7 33.5 -1.1 20.2 53 58 A A S < S+ 0 0 54 -3,-1.7 39,-0.1 38,-0.2 -5,-0.0 0.812 76.5 99.3 57.9 39.4 33.6 -2.6 16.6 54 59 A K S S- 0 0 135 -7,-0.1 -1,-0.1 37,-0.1 9,-0.0 0.591 72.8-143.5-123.3 -18.4 37.2 -3.9 17.2 55 60 A Q > + 0 0 5 -8,-0.3 3,-1.0 36,-0.1 -7,-0.1 0.814 47.2 147.7 46.9 41.2 36.7 -7.7 18.0 56 61 A I T 3 + 0 0 152 1,-0.2 -1,-0.1 -9,-0.1 -9,-0.1 0.680 66.8 56.6 -73.1 -15.5 39.5 -7.4 20.5 57 62 A D T 3 S+ 0 0 118 -10,-0.3 2,-0.3 -11,-0.1 -1,-0.2 -0.124 113.0 29.2-109.0 33.8 37.8 -10.1 22.7 58 63 A G S < S- 0 0 28 -3,-1.0 -12,-0.3 2,-0.2 -11,-0.2 -0.960 94.1 -82.2-166.9-171.9 37.6 -12.8 20.0 59 64 A M S S+ 0 0 60 -14,-3.0 -13,-0.2 -2,-0.3 -12,-0.1 0.545 90.4 102.9 -80.6 -13.1 39.1 -14.3 16.8 60 65 A G - 0 0 10 -14,-2.2 -2,-0.2 -15,-0.2 7,-0.2 -0.177 62.2-148.8 -64.3 164.7 37.5 -11.7 14.5 61 66 A G - 0 0 39 2,-0.4 6,-0.1 -43,-0.1 -6,-0.1 0.117 46.0-106.8-122.2 16.4 39.4 -8.8 13.0 62 67 A A S S+ 0 0 25 1,-0.2 2,-0.3 4,-0.2 -7,-0.1 0.731 88.8 93.6 69.0 27.9 36.5 -6.4 12.8 63 68 A T S >> S- 0 0 64 -9,-0.0 3,-1.7 1,-0.0 4,-1.3 -0.950 87.4-109.8-138.7 162.9 36.0 -6.5 9.1 64 69 A S T 34 S+ 0 0 26 -2,-0.3 25,-0.1 1,-0.3 237,-0.1 0.715 118.7 57.9 -64.7 -18.9 33.8 -8.6 6.8 65 70 A S T 34 S+ 0 0 11 1,-0.2 -47,-2.8 -48,-0.1 -1,-0.3 0.461 117.9 30.0 -87.9 -1.7 37.0 -10.4 5.6 66 71 A T T <4 S+ 0 0 19 -3,-1.7 2,-0.8 -49,-0.2 -2,-0.2 0.372 97.3 81.1-136.4 -2.4 37.9 -11.5 9.1 67 72 A S S < S+ 0 0 1 -4,-1.3 22,-1.9 -7,-0.2 2,-0.3 -0.616 75.3 124.9-104.5 72.0 34.6 -11.9 11.0 68 73 A K E - D 0 88A 11 -2,-0.8 -48,-2.1 20,-0.2 2,-0.3 -0.977 40.3-170.3-145.1 139.1 33.9 -15.4 9.5 69 74 A T E -cD 20 87A 0 18,-2.4 18,-2.8 -2,-0.3 2,-0.4 -0.947 4.6-164.1-133.4 152.5 33.2 -19.0 10.5 70 75 A V E -cD 21 86A 0 -50,-2.3 -48,-2.5 -2,-0.3 2,-0.5 -1.000 3.3-165.1-138.1 134.1 33.1 -22.3 8.6 71 76 A I E -cD 22 85A 4 14,-2.7 14,-2.5 -2,-0.4 2,-0.4 -0.992 13.3-172.4-121.3 121.1 31.6 -25.7 9.5 72 77 A L E +cD 23 84A 0 -50,-2.6 -48,-2.7 -2,-0.5 2,-0.3 -0.890 8.3 167.5-114.3 146.7 32.6 -28.7 7.5 73 78 A S E - D 0 83A 26 10,-1.9 10,-2.9 -2,-0.4 2,-0.1 -0.947 46.7 -79.8-148.7 159.4 31.2 -32.2 7.6 74 79 A H E - D 0 82A 107 -2,-0.3 2,-0.3 8,-0.2 8,-0.3 -0.462 58.6-118.0 -56.8 139.5 31.3 -35.5 5.6 75 80 A S - 0 0 24 6,-1.2 5,-0.1 43,-0.3 -1,-0.1 -0.625 24.4-167.5 -86.4 143.3 28.8 -35.0 2.8 76 81 A S + 0 0 120 -2,-0.3 2,-0.4 2,-0.1 -1,-0.1 0.188 60.1 108.6-105.7 14.4 25.7 -37.2 2.3 77 82 A K S > S- 0 0 94 1,-0.1 3,-1.4 58,-0.0 -2,-0.1 -0.744 81.0-104.1 -89.2 135.6 25.2 -35.8 -1.2 78 83 A A T 3 S+ 0 0 77 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 -0.308 103.1 10.5 -57.1 137.7 25.9 -38.1 -4.1 79 84 A N T 3 S+ 0 0 128 1,-0.2 2,-0.3 -4,-0.1 -1,-0.3 0.735 106.9 108.6 63.4 27.3 29.2 -37.4 -5.9 80 85 A H < - 0 0 26 -3,-1.4 -1,-0.2 1,-0.1 54,-0.2 -0.943 50.1-163.6-129.6 156.5 30.3 -35.0 -3.2 81 86 A D S S+ 0 0 13 52,-3.4 -6,-1.2 1,-0.3 2,-0.3 0.764 71.3 18.5-105.8 -35.7 33.1 -35.3 -0.5 82 87 A V E -De 74 134A 0 51,-1.5 53,-3.0 -8,-0.3 2,-0.4 -0.995 62.4-134.1-146.1 140.9 32.4 -32.6 2.0 83 88 A D E -De 73 135A 28 -10,-2.9 -10,-1.9 -2,-0.3 2,-0.5 -0.855 24.4-157.4 -97.2 137.1 29.5 -30.3 3.1 84 89 A Y E -De 72 136A 0 51,-2.8 53,-2.3 -2,-0.4 54,-0.6 -0.968 12.6-177.9-125.5 116.0 30.4 -26.7 3.6 85 90 A L E -D 71 0A 38 -14,-2.5 -14,-2.7 -2,-0.5 2,-0.5 -0.974 10.6-161.2-115.8 125.7 28.4 -24.3 5.7 86 91 A F E -D 70 0A 0 -2,-0.5 2,-0.5 14,-0.3 14,-0.3 -0.902 3.8-166.4-110.7 130.9 29.6 -20.6 5.9 87 92 A G E -D 69 0A 0 -18,-2.8 -18,-2.4 -2,-0.5 2,-0.8 -0.955 9.0-155.5-119.8 114.4 28.6 -18.2 8.6 88 93 A Q E -DF 68 97A 14 9,-2.6 9,-2.9 -2,-0.5 2,-0.5 -0.792 22.3-144.4 -85.6 110.1 29.2 -14.5 8.2 89 94 A V E - F 0 96A 3 -22,-1.9 7,-0.2 -2,-0.8 -22,-0.0 -0.655 9.2-127.3 -87.3 120.9 29.4 -13.2 11.7 90 95 A S - 0 0 26 5,-2.7 5,-0.2 -2,-0.5 -1,-0.1 -0.353 9.0-151.4 -62.2 141.3 27.9 -9.7 12.4 91 96 A I S S+ 0 0 41 -42,-0.1 -41,-2.9 -43,-0.1 -38,-0.2 0.904 92.8 25.3 -76.9 -42.0 30.3 -7.3 14.1 92 97 A D S S+ 0 0 115 -43,-0.3 -1,-0.1 -44,-0.1 -2,-0.1 0.650 116.6 57.7-103.0 -16.7 27.7 -5.2 15.9 93 98 A K S S- 0 0 78 2,-0.2 2,-2.4 -44,-0.1 -3,-0.1 -0.819 84.5-112.2-118.6 153.7 24.6 -7.5 16.2 94 99 A P S S+ 0 0 88 0, 0.0 2,-0.4 0, 0.0 -3,-0.1 -0.442 80.7 118.6 -79.1 69.6 24.1 -11.0 17.8 95 100 A F - 0 0 70 -2,-2.4 -5,-2.7 -5,-0.2 2,-0.5 -0.999 49.7-164.9-145.9 132.1 23.6 -12.4 14.3 96 101 A V E -F 89 0A 2 -2,-0.4 2,-0.6 -7,-0.2 -7,-0.2 -0.991 22.9-142.9-116.5 125.6 25.3 -15.0 12.1 97 102 A D E +F 88 0A 23 -9,-2.9 -9,-2.6 -2,-0.5 3,-0.2 -0.815 24.9 171.7 -97.6 119.7 24.3 -14.8 8.5 98 103 A W + 0 0 63 -2,-0.6 -12,-0.2 -11,-0.2 -1,-0.1 0.127 50.8 100.5-109.3 17.2 23.9 -18.2 6.7 99 104 A S S S+ 0 0 55 -11,-0.1 2,-0.3 2,-0.0 -1,-0.1 0.555 79.2 41.1 -86.3 -7.3 22.4 -16.9 3.5 100 105 A G S S- 0 0 1 -14,-0.3 -14,-0.3 -3,-0.2 2,-0.2 -0.889 71.1-116.5-137.8 166.2 25.6 -17.0 1.3 101 106 A N - 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