==== 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 18-JUL-11 3ZUD . 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, . 228 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9585.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 61.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 3.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 57 25.0 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 . 1 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 . 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 . 24 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 1 0 0 1 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 . 2 0 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 0 PARALLEL BRIDGES PER LADDER . 3 2 0 2 2 0 1 0 0 0 1 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 1 0 0 0 1 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 92 0, 0.0 2,-0.3 0, 0.0 41,-0.2 0.000 360.0 360.0 360.0 134.9 3.5 9.7 -8.2 2 2 A G - 0 0 4 39,-1.9 2,-0.3 40,-0.2 80,-0.1 -0.934 360.0-145.1 164.4 175.7 5.8 6.7 -7.8 3 3 A F - 0 0 3 -2,-0.3 77,-2.2 174,-0.0 2,-0.6 -0.956 36.0 -81.4-158.1 169.8 6.3 3.0 -8.4 4 4 A V E +A 79 0A 5 -2,-0.3 13,-0.4 75,-0.2 75,-0.3 -0.739 38.2 176.7 -85.4 120.7 7.9 -0.1 -6.9 5 5 A Q E + 0 0 93 73,-2.5 11,-2.5 -2,-0.6 2,-0.3 0.669 62.5 10.1 -91.1 -28.1 11.7 -0.2 -7.8 6 6 A N E -AB 78 15A 19 72,-1.3 72,-3.0 9,-0.3 2,-0.4 -0.996 54.4-149.0-160.3 149.6 12.7 -3.4 -5.9 7 7 A I E -AB 77 14A 0 7,-2.3 7,-3.1 -2,-0.3 2,-0.6 -0.994 12.5-155.7-129.5 124.7 11.4 -6.3 -4.0 8 8 A V E +AB 76 13A 31 68,-2.7 68,-2.5 -2,-0.4 2,-0.4 -0.905 21.4 163.7-106.3 123.2 13.3 -8.0 -1.1 9 9 A I E > - B 0 12A 3 3,-2.0 3,-1.6 -2,-0.6 66,-0.1 -0.993 64.0 -20.7-138.5 127.3 12.6 -11.6 -0.4 10 10 A D T 3 S- 0 0 98 64,-0.5 3,-0.1 -2,-0.4 -1,-0.1 0.826 127.1 -39.9 44.4 51.6 14.7 -14.1 1.7 11 11 A G T 3 S+ 0 0 80 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.500 119.6 81.0 85.0 5.9 18.0 -12.3 1.5 12 12 A K E < S-B 9 0A 110 -3,-1.6 -3,-2.0 2,-0.0 2,-0.4 -0.956 70.2-117.7-138.8 161.3 18.1 -11.1 -2.1 13 13 A N E -B 8 0A 106 -2,-0.3 2,-0.6 -5,-0.2 -5,-0.2 -0.826 14.0-162.1 -95.5 135.7 16.8 -8.3 -4.3 14 14 A Y E -B 7 0A 45 -7,-3.1 -7,-2.3 -2,-0.4 17,-0.1 -0.980 29.2-125.8-109.1 114.8 14.4 -8.9 -7.1 15 15 A G E -B 6 0A 37 -2,-0.6 17,-0.6 -9,-0.2 18,-0.4 -0.278 25.0-132.0 -62.0 144.6 14.5 -5.9 -9.4 16 16 A G - 0 0 0 -11,-2.5 2,-1.0 15,-0.1 -11,-0.1 -0.106 33.7 -79.1 -84.0-175.2 11.2 -4.3 -10.1 17 17 A Y - 0 0 26 -13,-0.4 2,-1.4 17,-0.2 -13,-0.1 -0.812 45.8-148.4 -86.6 104.2 9.6 -3.1 -13.4 18 18 A L >> - 0 0 27 -2,-1.0 4,-2.6 1,-0.2 3,-2.3 -0.620 15.1-173.4 -83.6 92.1 11.4 0.2 -13.8 19 19 A V T 34 S+ 0 0 5 -2,-1.4 -1,-0.2 1,-0.3 22,-0.1 0.625 80.6 56.3 -69.3 -15.2 8.7 2.1 -15.6 20 20 A N T 34 S+ 0 0 75 2,-0.1 -1,-0.3 3,-0.1 -2,-0.1 0.266 123.3 22.5 -96.5 12.4 11.0 5.1 -16.2 21 21 A Q T X4 S+ 0 0 102 -3,-2.3 3,-1.6 4,-0.0 -2,-0.2 0.534 114.1 55.5-134.2 -57.7 13.6 3.0 -18.0 22 22 A Y G >< S+ 0 0 36 -4,-2.6 3,-1.8 1,-0.3 -3,-0.2 0.836 99.9 59.2 -63.2 -36.5 12.3 -0.3 -19.4 23 23 A P G 3 S+ 0 0 46 0, 0.0 -1,-0.3 0, 0.0 -4,-0.1 0.719 98.4 63.6 -62.2 -16.9 9.5 1.2 -21.6 24 24 A Y G < S+ 0 0 155 -3,-1.6 2,-0.3 2,-0.0 -2,-0.2 0.271 94.7 76.2 -91.6 10.1 12.2 3.2 -23.4 25 25 A M < - 0 0 82 -3,-1.8 -4,-0.0 1,-0.1 0, 0.0 -0.920 66.1-149.2-120.6 145.9 13.8 -0.0 -24.7 26 26 A S S S+ 0 0 134 -2,-0.3 -1,-0.1 1,-0.2 -4,-0.0 0.676 101.8 39.1 -79.7 -19.7 12.9 -2.4 -27.5 27 27 A N S S+ 0 0 151 -5,-0.0 -1,-0.2 0, 0.0 -5,-0.0 -0.513 79.3 174.3-131.3 66.1 14.5 -5.3 -25.5 28 28 A P - 0 0 55 0, 0.0 2,-0.0 0, 0.0 -6,-0.0 -0.281 33.4 -97.4 -73.8 161.0 13.8 -4.9 -21.8 29 29 A P - 0 0 63 0, 0.0 2,-0.4 0, 0.0 -7,-0.0 -0.301 33.0-104.3 -76.3 158.7 14.8 -7.5 -19.1 30 30 A E + 0 0 139 33,-0.1 2,-0.3 34,-0.1 33,-0.1 -0.673 49.4 164.4 -78.6 133.2 12.7 -10.3 -17.5 31 31 A V - 0 0 18 -2,-0.4 34,-2.2 2,-0.3 33,-0.5 -0.875 51.1-112.8-141.3 171.5 11.5 -9.6 -14.0 32 32 A I S S+ 0 0 2 -17,-0.6 148,-2.3 -2,-0.3 31,-0.4 0.638 93.5 87.5 -80.0 -15.2 9.0 -10.8 -11.3 33 33 A A B S-D 179 0B 9 -18,-0.4 -2,-0.3 146,-0.2 31,-0.3 -0.612 85.8-110.7 -87.8 144.4 7.2 -7.5 -11.7 34 34 A W - 0 0 5 144,-2.5 2,-0.2 -2,-0.3 -17,-0.2 -0.394 30.9-119.1 -67.8 143.7 4.5 -6.8 -14.2 35 35 A S B -K 61 0C 27 26,-2.0 26,-1.5 -4,-0.1 2,-0.3 -0.550 36.5-178.6 -75.0 151.4 5.3 -4.4 -17.1 36 36 A T - 0 0 10 24,-0.2 23,-0.2 -2,-0.2 22,-0.1 -0.927 36.4-134.5-140.5 170.0 3.1 -1.3 -17.3 37 37 A T + 0 0 81 21,-2.5 2,-2.2 -2,-0.3 3,-0.2 0.184 67.9 119.3-105.9 15.0 2.7 1.7 -19.5 38 38 A A > + 0 0 4 20,-0.4 3,-1.9 1,-0.2 -19,-0.1 -0.322 25.3 150.9 -83.2 61.2 2.4 4.1 -16.6 39 39 A T T 3 + 0 0 55 -2,-2.2 -1,-0.2 1,-0.3 -2,-0.0 0.586 63.9 67.3 -74.3 -12.3 5.5 6.1 -17.5 40 40 A D T 3 S- 0 0 77 -3,-0.2 -1,-0.3 3,-0.1 -2,-0.1 0.428 110.8-122.2 -78.6 -1.2 4.2 9.3 -16.0 41 41 A L S < S+ 0 0 41 -3,-1.9 -39,-1.9 -40,-0.1 -2,-0.2 0.722 71.5 135.0 63.9 24.3 4.6 7.4 -12.6 42 42 A G - 0 0 0 -41,-0.2 2,-0.2 1,-0.1 -40,-0.2 0.307 46.3-105.3 -94.1-147.5 0.8 8.1 -12.3 43 43 A F - 0 0 45 132,-0.1 2,-0.5 14,-0.1 132,-0.2 -0.708 16.0-111.1-139.7 171.0 -2.4 6.4 -11.4 44 44 A V B -E 174 0B 6 130,-2.5 130,-2.5 -2,-0.2 2,-0.1 -0.988 40.3-165.4-111.1 120.0 -5.7 4.8 -12.3 45 45 A D > - 0 0 40 -2,-0.5 3,-2.6 128,-0.2 4,-0.2 -0.361 42.3 -76.8 -96.8-174.0 -8.6 7.0 -11.1 46 46 A G G > S+ 0 0 4 126,-0.5 3,-1.1 1,-0.3 4,-0.3 0.721 124.3 68.1 -59.9 -24.6 -12.3 6.2 -10.8 47 47 A T G 3 S+ 0 0 103 123,-0.3 -1,-0.3 1,-0.2 3,-0.2 0.695 106.1 43.0 -65.1 -18.1 -12.8 6.5 -14.5 48 48 A G G X S+ 0 0 8 -3,-2.6 3,-1.9 1,-0.1 6,-0.7 0.321 78.9 103.6-110.1 7.7 -10.7 3.3 -14.9 49 49 A Y T < S+ 0 0 1 -3,-1.1 151,-0.3 1,-0.3 150,-0.2 0.761 89.6 41.4 -65.0 -24.0 -12.0 1.2 -12.1 50 50 A Q T 3 S+ 0 0 99 -4,-0.3 -1,-0.3 -3,-0.2 147,-0.1 -0.163 102.7 86.5-114.2 34.5 -14.0 -1.0 -14.5 51 51 A T S X S- 0 0 46 -3,-1.9 3,-1.5 145,-0.1 4,-0.3 -0.883 93.2-107.8-119.5 161.4 -11.3 -1.1 -17.1 52 52 A P T >> S+ 0 0 64 0, 0.0 3,-1.5 0, 0.0 4,-0.6 0.728 109.1 80.0 -61.1 -17.2 -8.5 -3.6 -17.2 53 53 A D H 3> S+ 0 0 54 1,-0.3 4,-1.4 2,-0.2 -4,-0.1 0.809 82.9 61.3 -59.8 -30.4 -6.1 -0.8 -16.1 54 54 A I H <4 S+ 0 0 0 -3,-1.5 -1,-0.3 -6,-0.7 -5,-0.1 0.746 91.4 70.1 -69.9 -19.9 -7.1 -1.2 -12.5 55 55 A I H <4 S- 0 0 3 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.2 0.980 130.6 -15.3 -66.9 -58.6 -5.9 -4.8 -12.3 56 56 A a H < S- 0 0 0 -4,-0.6 122,-0.4 1,-0.5 -1,-0.2 0.019 113.8 -83.1-135.6 26.6 -2.1 -4.3 -12.4 57 57 A H S >< S- 0 0 4 -4,-1.4 3,-1.8 -5,-0.2 -1,-0.5 -0.088 79.0 -20.6 86.6 172.1 -2.0 -0.7 -13.7 58 58 A R T 3 S- 0 0 58 1,-0.3 -21,-2.5 -3,-0.1 -20,-0.4 -0.146 127.2 -13.1 -57.7 133.1 -2.2 0.7 -17.2 59 59 A G T 3 S+ 0 0 34 -23,-0.2 -1,-0.3 1,-0.2 -6,-0.1 0.676 91.4 178.7 56.4 24.1 -1.4 -1.6 -20.0 60 60 A A < - 0 0 4 -3,-1.8 -24,-0.2 -8,-0.1 -1,-0.2 -0.248 14.9-174.3 -72.1 144.7 0.0 -4.2 -17.6 61 61 A K B -K 35 0C 137 -26,-1.5 -26,-2.0 -5,-0.1 44,-0.1 -0.968 36.4 -89.2-131.1 147.6 1.4 -7.6 -18.8 62 62 A P - 0 0 37 0, 0.0 -29,-0.1 0, 0.0 40,-0.1 -0.171 41.6-110.5 -58.1 142.1 2.6 -10.4 -16.5 63 63 A G - 0 0 4 -31,-0.4 -31,-0.2 1,-0.1 -29,-0.2 -0.391 19.6-130.9 -61.7 152.5 6.2 -10.5 -15.4 64 64 A A S S+ 0 0 41 -33,-0.5 38,-0.2 -31,-0.3 2,-0.2 0.786 85.2 59.3 -76.2 -28.6 8.2 -13.4 -16.9 65 65 A L - 0 0 72 -34,-2.2 2,-0.4 -32,-0.1 115,-0.3 -0.608 64.1-153.3-106.9 161.9 9.6 -14.5 -13.6 66 66 A T - 0 0 40 -2,-0.2 115,-0.2 113,-0.1 -33,-0.1 -1.000 12.4-142.5-135.6 131.5 8.1 -15.7 -10.3 67 67 A A E -f 181 0B 0 113,-2.4 115,-2.6 -2,-0.4 2,-0.1 -0.831 15.8-131.4 -98.2 126.6 9.8 -15.4 -6.8 68 68 A P E -f 182 0B 57 0, 0.0 2,-0.4 0, 0.0 115,-0.2 -0.467 20.0-159.6 -70.1 146.0 9.5 -18.1 -4.2 69 69 A V E -f 183 0B 2 113,-2.4 115,-0.7 -2,-0.1 3,-0.1 -0.992 18.9-118.7-127.2 135.1 8.5 -17.1 -0.7 70 70 A S > - 0 0 46 -2,-0.4 3,-2.5 4,-0.2 2,-0.2 -0.195 53.7 -74.0 -61.8 159.9 9.2 -19.1 2.5 71 71 A P T 3 S- 0 0 81 0, 0.0 -1,-0.2 0, 0.0 76,-0.1 -0.436 121.7 -0.8 -64.8 128.3 6.0 -20.2 4.4 72 72 A G T 3 S+ 0 0 28 74,-0.3 75,-0.1 112,-0.3 -2,-0.1 0.685 104.9 157.1 63.1 20.0 4.6 -17.2 6.2 73 73 A G < - 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