==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-MAR-11 2YET . COMPND 2 MOLECULE: GH61 ISOZYME A; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOASCUS AURANTIACUS; . AUTHOR H.OTTEN,R.J.QUINLAN,M.D.SWEENEY,J.-C.N.POULSEN,K.S.JOHANSEN, . 454 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17949.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 295 65.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 118 26.0 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 0.4 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 . 2 0.4 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 . 53 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 3 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 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 4 6 0 2 6 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 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 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 X 0 0 91 0, 0.0 2,-0.3 0, 0.0 41,-0.2 0.000 360.0 360.0 360.0 133.6 19.3 31.9 32.2 2 2 A G - 0 0 4 39,-1.5 2,-0.3 40,-0.2 80,-0.1 -0.912 360.0-141.9 166.1 176.4 19.6 34.8 29.9 3 3 A F - 0 0 5 -2,-0.3 77,-2.1 75,-0.0 2,-0.6 -0.953 34.7 -85.3-156.2 168.7 20.4 38.5 29.8 4 4 A V E +A 79 0A 4 -2,-0.3 13,-0.3 75,-0.2 75,-0.3 -0.742 40.0 172.1 -85.1 121.5 19.3 41.7 28.0 5 5 A Q E + 0 0 11 73,-2.4 11,-2.4 -2,-0.6 2,-0.3 0.604 61.6 21.6-105.1 -14.6 21.1 42.1 24.7 6 6 A N E -AB 78 15A 2 72,-1.3 72,-3.0 9,-0.3 2,-0.4 -0.994 55.0-158.0-156.8 144.7 19.4 45.1 23.1 7 7 A I E -AB 77 14A 0 7,-2.4 7,-3.3 -2,-0.3 2,-0.6 -0.993 10.3-154.4-129.6 125.7 17.3 48.1 24.1 8 8 A V E +AB 76 13A 18 68,-2.7 68,-2.4 -2,-0.4 2,-0.4 -0.883 22.2 164.6-103.0 121.9 14.9 49.9 21.7 9 9 A I E > -AB 75 12A 2 3,-2.3 3,-1.5 -2,-0.6 66,-0.1 -0.995 64.1 -18.3-138.9 130.9 14.2 53.6 22.5 10 10 A D T 3 S- 0 0 82 64,-0.5 410,-0.2 -2,-0.4 3,-0.1 0.798 128.1 -43.5 42.8 45.8 12.7 56.2 20.2 11 11 A G T 3 S+ 0 0 35 1,-0.2 2,-0.3 408,-0.1 -1,-0.3 0.589 119.7 86.1 84.1 10.6 13.3 54.4 17.0 12 12 A K E < -B 9 0A 28 -3,-1.5 -3,-2.3 439,-0.1 2,-0.4 -0.968 69.9-118.9-138.2 158.1 16.9 53.2 17.5 13 13 A N E -B 8 0A 10 -2,-0.3 2,-0.5 -5,-0.2 410,-0.4 -0.804 15.8-163.0 -91.8 135.9 18.7 50.3 19.1 14 14 A Y E -B 7 0A 46 -7,-3.3 -7,-2.4 -2,-0.4 17,-0.1 -0.991 28.7-121.7-109.5 121.4 21.1 50.7 22.0 15 15 A G E -B 6 0A 16 -2,-0.5 17,-0.6 -9,-0.2 18,-0.5 -0.306 26.7-133.8 -59.9 139.4 23.3 47.6 22.4 16 16 A G - 0 0 0 -11,-2.4 2,-1.1 15,-0.1 -11,-0.1 -0.174 35.5 -78.0 -81.9 180.0 23.1 45.9 25.8 17 17 A Y - 0 0 29 -13,-0.3 2,-1.5 17,-0.2 -13,-0.1 -0.747 45.3-148.9 -80.6 103.6 25.8 44.6 28.1 18 18 A L >> - 0 0 3 -2,-1.1 4,-2.6 1,-0.2 3,-2.1 -0.582 15.9-174.4 -78.9 90.7 26.7 41.4 26.2 19 19 A V T 34 S+ 0 0 4 -2,-1.5 -1,-0.2 1,-0.3 22,-0.1 0.628 79.4 55.9 -69.3 -13.8 27.8 39.4 29.3 20 20 A N T 34 S+ 0 0 79 -3,-0.1 -1,-0.3 2,-0.1 -2,-0.1 0.249 123.0 22.6 -99.9 13.2 29.0 36.5 27.2 21 21 A Q T X> S+ 0 0 57 -3,-2.1 3,-1.5 3,-0.0 4,-0.6 0.501 114.2 55.5-137.1 -57.3 31.3 38.6 25.1 22 22 A Y H >X S+ 0 0 14 -4,-2.6 3,-1.1 1,-0.3 4,-1.0 0.847 99.8 59.5 -63.0 -39.4 32.4 41.9 26.8 23 23 A P H 34 S+ 0 0 45 0, 0.0 -1,-0.3 0, 0.0 -4,-0.1 0.725 110.3 46.4 -60.4 -16.6 33.9 40.4 30.0 24 24 A Y H <4 S+ 0 0 151 -3,-1.5 -2,-0.2 1,-0.1 -5,-0.0 0.532 103.7 61.3-102.1 -6.6 36.3 38.4 27.7 25 25 A M H << S- 0 0 83 -3,-1.1 2,-1.5 -4,-0.6 -3,-0.1 0.656 75.8-159.8 -99.1 -21.9 37.4 41.3 25.4 26 26 A S S < S+ 0 0 113 -4,-1.0 -1,-0.1 1,-0.2 -4,-0.1 0.155 85.0 61.9 67.9 -25.7 38.9 43.6 28.1 27 27 A N S S+ 0 0 136 -2,-1.5 -1,-0.2 -5,-0.1 -5,-0.0 -0.347 81.2 167.9-118.5 49.5 38.6 46.6 25.8 28 28 A P - 0 0 56 0, 0.0 2,-0.0 0, 0.0 -6,-0.0 -0.110 35.0 -97.8 -65.8 160.5 34.8 46.4 25.6 29 29 A P - 0 0 65 0, 0.0 2,-0.3 0, 0.0 -7,-0.0 -0.286 33.7-104.2 -77.6 160.3 32.5 49.2 24.3 30 30 A E + 0 0 140 33,-0.1 2,-0.3 34,-0.1 33,-0.1 -0.672 49.7 166.4 -78.8 136.9 30.6 51.9 26.2 31 31 A V - 0 0 17 -2,-0.3 34,-2.2 2,-0.3 33,-0.6 -0.895 50.2-111.9-142.8 173.1 26.9 51.2 26.5 32 32 A I S S+ 0 0 2 -17,-0.6 148,-2.1 -2,-0.3 31,-0.4 0.641 92.8 88.9 -81.3 -13.0 23.9 52.3 28.4 33 33 A A B S-D 179 0B 8 -18,-0.5 31,-0.3 146,-0.2 -2,-0.3 -0.584 84.0-111.6 -88.8 144.1 23.7 49.0 30.2 34 34 A W - 0 0 4 144,-2.6 2,-0.2 -2,-0.2 -17,-0.2 -0.425 30.1-119.4 -68.3 144.8 25.6 48.2 33.4 35 35 A S B -K 61 0C 30 26,-1.9 26,-1.6 -2,-0.1 2,-0.3 -0.543 35.3-177.6 -74.9 150.4 28.4 45.7 33.3 36 36 A T - 0 0 10 24,-0.2 23,-0.2 -2,-0.2 22,-0.1 -0.927 35.5-133.4-138.5 170.3 28.1 42.6 35.4 37 37 A T + 0 0 83 21,-2.7 2,-2.1 -2,-0.3 3,-0.2 0.159 69.5 118.1-105.0 16.7 30.2 39.5 36.2 38 38 A A > + 0 0 3 20,-0.4 3,-1.9 1,-0.2 4,-0.2 -0.311 24.4 149.5 -84.3 57.8 27.3 37.1 35.6 39 39 A T T 3 + 0 0 55 -2,-2.1 -1,-0.2 1,-0.3 -2,-0.0 0.599 63.4 69.8 -69.2 -12.9 29.0 35.3 32.7 40 40 A D T 3 S- 0 0 77 -3,-0.2 -1,-0.3 3,-0.1 -2,-0.1 0.416 110.3-122.5 -78.0 1.8 27.1 32.1 33.6 41 41 A L S < S+ 0 0 44 -3,-1.9 -39,-1.5 1,-0.1 -2,-0.2 0.753 72.0 134.4 62.2 23.7 24.0 34.0 32.4 42 42 A G - 0 0 1 -41,-0.2 2,-0.2 -4,-0.2 -40,-0.2 0.268 47.1-106.9 -93.7-148.6 22.8 33.2 35.9 43 43 A F - 0 0 49 132,-0.1 2,-0.5 14,-0.1 132,-0.2 -0.662 17.0-110.8-136.5 174.7 21.0 34.8 38.8 44 44 A V E -E 174 0B 7 130,-2.3 130,-2.1 -2,-0.2 2,-0.1 -0.990 40.9-165.9-113.9 116.4 21.1 36.3 42.3 45 45 A D E > -E 173 0B 42 -2,-0.5 3,-2.6 128,-0.2 4,-0.3 -0.286 42.2 -76.4 -93.5-174.6 19.2 34.0 44.6 46 46 A G G > S+ 0 0 4 126,-0.5 3,-1.2 1,-0.3 4,-0.3 0.739 123.6 68.7 -56.9 -27.5 18.0 34.6 48.2 47 47 A T G 3 S+ 0 0 104 123,-0.3 -1,-0.3 1,-0.2 3,-0.2 0.693 105.9 42.9 -64.2 -16.2 21.4 34.2 49.7 48 48 A G G X S+ 0 0 8 -3,-2.6 3,-2.0 1,-0.1 6,-0.7 0.356 79.8 102.8-110.5 5.0 22.3 37.5 47.9 49 49 A Y T < S+ 0 0 1 -3,-1.2 151,-0.3 1,-0.3 150,-0.2 0.757 88.4 43.2 -63.0 -27.9 19.2 39.6 48.6 50 50 A Q T 3 S+ 0 0 99 -4,-0.3 -1,-0.3 -3,-0.2 147,-0.1 0.043 104.6 84.6-106.0 25.7 21.0 41.6 51.3 51 51 A T S X S- 0 0 44 -3,-2.0 3,-1.4 145,-0.1 4,-0.3 -0.816 92.6-106.8-117.7 163.2 24.2 42.0 49.3 52 52 A P T >> S+ 0 0 64 0, 0.0 3,-1.4 0, 0.0 4,-0.6 0.734 109.1 77.7 -59.7 -21.2 25.2 44.5 46.7 53 53 A D H 3> S+ 0 0 58 1,-0.3 4,-1.2 2,-0.2 7,-0.1 0.802 84.9 61.1 -59.3 -30.6 24.8 41.8 44.0 54 54 A I H <4 S+ 0 0 1 -3,-1.4 -1,-0.3 -6,-0.7 -5,-0.1 0.714 90.9 71.5 -69.7 -20.2 21.0 42.2 44.1 55 55 A I H <4 S- 0 0 2 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.977 129.5 -15.2 -63.9 -60.8 21.1 45.8 43.0 56 56 A a H < S- 0 0 0 -4,-0.6 122,-0.4 1,-0.5 -1,-0.2 0.004 114.5 -81.6-134.6 27.9 22.1 45.5 39.3 57 57 A H S >< S- 0 0 4 -4,-1.2 3,-1.9 -5,-0.2 -1,-0.5 -0.087 79.8 -22.0 87.1 170.8 23.3 41.9 39.3 58 58 A R T 3 S- 0 0 56 1,-0.3 -21,-2.7 -22,-0.1 -20,-0.4 -0.161 128.0 -13.0 -57.3 132.6 26.6 40.3 40.4 59 59 A G T 3 S+ 0 0 32 -23,-0.2 -1,-0.3 1,-0.2 -6,-0.1 0.656 91.6 179.4 54.4 23.7 29.6 42.7 40.4 60 60 A A < - 0 0 5 -3,-1.9 -24,-0.2 -8,-0.1 -1,-0.2 -0.207 14.5-173.1 -66.2 142.5 27.7 45.3 38.5 61 61 A K B -K 35 0C 142 -26,-1.6 -26,-1.9 -5,-0.1 44,-0.1 -0.977 35.9 -89.6-128.9 147.2 29.1 48.7 37.6 62 62 A P - 0 0 35 0, 0.0 -29,-0.1 0, 0.0 40,-0.1 -0.159 42.0-109.2 -56.8 143.1 27.2 51.6 35.9 63 63 A G - 0 0 5 -31,-0.4 -29,-0.2 1,-0.1 -31,-0.2 -0.353 20.3-131.2 -60.3 152.6 27.1 51.9 32.2 64 64 A A S S+ 0 0 46 -33,-0.6 2,-0.2 -31,-0.3 38,-0.2 0.770 85.0 59.8 -77.9 -26.2 29.1 54.7 30.7 65 65 A L - 0 0 71 -34,-2.2 2,-0.4 -32,-0.1 115,-0.3 -0.652 64.2-152.8-109.5 159.6 26.2 56.0 28.6 66 66 A T - 0 0 43 -2,-0.2 115,-0.2 113,-0.1 -34,-0.1 -0.999 11.9-143.8-132.8 131.0 22.7 57.3 29.2 67 67 A A E -f 181 0B 0 113,-2.4 115,-2.4 -2,-0.4 2,-0.1 -0.828 15.8-132.7 -98.4 122.3 19.8 57.1 26.8 68 68 A P E -f 182 0B 55 0, 0.0 2,-0.4 0, 0.0 115,-0.2 -0.456 19.5-156.9 -69.2 145.3 17.3 59.9 26.6 69 69 A V E -f 183 0B 2 113,-2.5 115,-0.7 -2,-0.1 3,-0.1 -0.988 18.3-117.6-124.9 131.6 13.6 58.9 26.6 70 70 A S > - 0 0 44 -2,-0.4 3,-2.7 1,-0.2 114,-0.2 -0.171 55.2 -73.6 -57.2 156.5 10.8 61.1 25.2 71 71 A P T 3 S- 0 0 83 0, 0.0 -1,-0.2 0, 0.0 76,-0.1 -0.394 121.7 -2.7 -58.6 124.2 8.2 62.1 27.8 72 72 A G T 3 S+ 0 0 25 74,-0.4 75,-0.1 112,-0.4 -2,-0.1 0.688 104.1 157.9 66.2 19.6 6.1 59.1 28.6 73 73 A G < - 0 0 7 -3,-2.7 72,-2.5 73,-0.1 2,-0.3 -0.181 40.2-108.0 -74.4 166.8 8.2 57.2 26.1 74 74 A T E - C 0 144A 69 70,-0.2 -64,-0.5 -3,-0.1 2,-0.5 -0.704 17.5-160.3 -97.1 148.1 8.7 53.4 25.8 75 75 A V E -AC 9 143A 0 68,-2.8 68,-2.9 -2,-0.3 2,-0.6 -0.988 11.6-160.6-124.6 115.6 11.8 51.4 26.6 76 76 A E E -AC 8 142A 51 -68,-2.4 -68,-2.7 -2,-0.5 2,-0.5 -0.887 2.6-161.0-103.3 116.2 11.8 48.0 25.0 77 77 A L E -AC 7 141A 0 64,-2.8 64,-2.2 -2,-0.6 2,-0.6 -0.839 4.2-157.0-100.1 128.2 14.2 45.5 26.5 78 78 A Q E -AC 6 140A 42 -72,-3.0 -73,-2.4 -2,-0.5 -72,-1.3 -0.917 10.4-163.0-112.0 120.2 15.1 42.4 24.4 79 79 A W E -A 4 0A 4 60,-2.7 -75,-0.2 -2,-0.6 3,-0.1 -0.545 28.7-101.6 -94.3 159.4 16.4 39.3 26.1 80 80 A T S S- 0 0 17 -77,-2.1 -1,-0.1 -2,-0.2 352,-0.0 -0.374 78.3 -58.4 -61.8 160.8 18.2 36.2 24.9 81 81 A P - 0 0 62 0, 0.0 -1,-0.2 0, 0.0 54,-0.1 -0.246 61.6-137.7 -59.2 124.5 15.6 33.5 24.6 82 82 A W - 0 0 8 -3,-0.1 2,-0.2 49,-0.1 -80,-0.1 -0.643 18.7-113.5 -87.2 134.3 13.9 32.9 27.9 83 83 A P > - 0 0 41 0, 0.0 3,-1.5 0, 0.0 52,-0.1 -0.472 13.3-139.2 -68.8 131.8 13.2 29.4 29.1 84 84 A D T 3 S+ 0 0 107 1,-0.3 3,-0.1 -2,-0.2 48,-0.1 0.856 102.8 60.0 -53.8 -37.2 9.5 28.4 29.3 85 85 A S T 3 S+ 0 0 64 1,-0.2 2,-1.9 2,-0.1 -1,-0.3 0.740 84.2 82.6 -65.0 -23.0 10.2 26.6 32.5 86 86 A H < + 0 0 22 -3,-1.5 -1,-0.2 76,-0.1 2,-0.1 -0.371 68.7 176.5 -85.7 61.2 11.5 29.7 34.2 87 87 A H + 0 0 25 -2,-1.9 76,-3.1 75,-0.1 77,-0.2 -0.387 18.4 101.9 -69.6 137.6 8.1 31.1 35.2 88 88 A G - 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