==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-MAR-07 2UWA . COMPND 2 MOLECULE: CELLULASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TROPAEOLUM MAJUS; . AUTHOR M.J.BAUMANN,J.EKLOF,G.MICHEL,A.KALLASA,T.T.TEERI,H.BRUMER, . 822 4 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36017.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 522 63.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 290 35.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 12 1.5 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 0.1 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 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 4 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 8 0 6 8 5 5 9 3 3 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 . 0 0 0 0 0 0 4 0 0 0 0 0 0 1 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 -2 A A 0 0 158 0, 0.0 2,-0.3 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 144.0 8.8 -10.6 -0.9 2 -1 A Y - 0 0 175 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.920 360.0 -80.3-135.8 162.8 6.2 -9.0 1.3 3 0 A V - 0 0 143 -2,-0.3 2,-0.6 1,-0.1 0, 0.0 -0.398 45.0-152.3 -79.3 109.5 3.5 -6.3 1.1 4 1 A Q + 0 0 137 133,-0.1 -1,-0.1 -3,-0.0 0, 0.0 -0.936 38.5 137.0 -94.4 117.7 5.5 -2.9 1.5 5 2 A G - 0 0 34 -2,-0.6 3,-0.1 1,-0.1 133,-0.0 -0.753 58.6 -63.9-133.9 178.7 3.1 -0.4 3.0 6 3 A P - 0 0 31 0, 0.0 -1,-0.1 0, 0.0 241,-0.1 -0.295 59.3 -98.5 -66.9 154.9 3.2 2.2 5.7 7 4 A P - 0 0 57 0, 0.0 243,-0.1 0, 0.0 -3,-0.0 -0.404 53.8 -84.9 -67.0 152.4 3.7 1.2 9.3 8 5 A S - 0 0 73 1,-0.2 239,-0.1 -3,-0.1 238,-0.1 -0.359 27.7-147.2 -59.3 132.1 0.5 0.9 11.3 9 6 A P - 0 0 9 0, 0.0 235,-0.3 0, 0.0 -1,-0.2 0.554 31.6-132.9 -75.4 -8.9 -0.5 4.3 12.8 10 7 A G S S+ 0 0 40 233,-0.2 2,-0.3 234,-0.1 -2,-0.1 0.444 80.6 62.0 76.5 1.2 -1.9 2.3 15.8 11 8 A Y - 0 0 38 151,-0.2 230,-0.0 224,-0.0 223,-0.0 -0.959 66.0-152.7-156.4 144.2 -5.2 4.2 15.9 12 9 A Y >> - 0 0 103 -2,-0.3 3,-1.1 1,-0.2 4,-0.7 -0.770 10.7-178.8-129.7 81.6 -7.9 4.4 13.2 13 10 A P G >4 S+ 0 0 0 0, 0.0 3,-1.4 0, 0.0 4,-0.3 0.860 82.2 57.9 -48.9 -44.6 -10.0 7.6 13.4 14 11 A S G >4 S+ 0 0 18 1,-0.3 3,-1.0 2,-0.2 52,-0.0 0.832 101.6 55.7 -58.7 -34.1 -12.3 6.6 10.5 15 12 A S G <4 S+ 0 0 70 -3,-1.1 -1,-0.3 1,-0.2 4,-0.1 0.664 103.5 55.0 -72.9 -18.5 -13.4 3.4 12.3 16 13 A Q G << S+ 0 0 135 -3,-1.4 2,-0.4 -4,-0.7 -1,-0.2 0.411 96.6 77.6 -96.2 2.2 -14.5 5.3 15.4 17 14 A I S < S- 0 0 22 -3,-1.0 202,-0.1 -4,-0.3 2,-0.1 -0.942 89.1-108.2-120.3 130.7 -16.8 7.6 13.4 18 15 A T - 0 0 115 -2,-0.4 200,-0.5 1,-0.1 2,-0.3 -0.330 31.3-126.3 -59.1 129.1 -20.3 6.6 12.1 19 16 A S - 0 0 51 198,-0.1 2,-0.3 -4,-0.1 198,-0.2 -0.633 29.5-159.7 -76.0 133.2 -20.5 6.2 8.3 20 17 A L B -A 216 0A 41 196,-2.9 196,-1.7 -2,-0.3 2,-0.2 -0.825 17.1-116.9-112.9 153.9 -23.3 8.2 6.7 21 18 A G >> - 0 0 17 -2,-0.3 3,-1.5 194,-0.2 4,-0.6 -0.543 38.4-105.8 -76.7 153.5 -25.1 8.0 3.5 22 19 A F H >> S+ 0 0 1 18,-2.4 4,-2.9 1,-0.3 3,-1.6 0.881 118.3 55.4 -45.9 -48.2 -24.7 10.9 1.1 23 20 A D H 34 S+ 0 0 113 1,-0.3 -1,-0.3 2,-0.2 14,-0.0 0.691 99.0 61.6 -68.1 -19.1 -28.2 12.3 1.8 24 21 A Q H <4 S+ 0 0 139 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.665 124.2 15.4 -76.9 -17.1 -27.6 12.5 5.5 25 22 A G H << S+ 0 0 1 -3,-1.6 32,-2.7 -4,-0.6 33,-0.5 0.610 122.0 33.9-128.1 -22.5 -24.8 15.0 5.0 26 23 A Y E < -B 56 0B 1 -4,-2.9 2,-0.3 30,-0.3 30,-0.2 -0.855 46.0-159.7-139.5 163.1 -24.9 16.5 1.5 27 24 A T E -B 55 0B 75 28,-2.3 28,-2.5 -2,-0.3 2,-0.1 -0.954 43.1 -86.0-135.8 161.9 -26.9 17.7 -1.4 28 25 A N E -B 54 0B 16 -2,-0.3 26,-0.3 26,-0.2 3,-0.1 -0.427 35.4-175.5 -61.6 139.7 -26.1 18.2 -5.1 29 26 A L E - 0 0 38 24,-2.9 749,-2.8 1,-0.4 750,-0.5 0.794 64.8 -7.0-102.9 -49.1 -24.6 21.7 -5.7 30 27 A W E S+BC 53 777B 66 23,-2.2 23,-2.1 747,-0.3 -1,-0.4 -0.983 117.8 32.3-149.0 160.1 -24.3 21.7 -9.5 31 28 A G > - 0 0 0 745,-1.6 3,-2.0 -2,-0.3 -1,-0.2 0.950 62.5-179.1 59.7 54.6 -24.7 19.3 -12.5 32 29 A P G > S+ 0 0 40 0, 0.0 3,-1.1 0, 0.0 743,-0.1 0.768 74.5 58.0 -61.2 -29.4 -27.5 17.3 -10.8 33 30 A Q G 3 S+ 0 0 65 741,-0.4 -2,-0.1 1,-0.3 19,-0.1 0.567 98.4 62.0 -75.4 -10.6 -27.9 14.9 -13.6 34 31 A H G < S+ 0 0 10 -3,-2.0 11,-1.9 17,-0.2 2,-0.4 0.017 96.9 73.8-101.7 25.7 -24.3 13.9 -13.3 35 32 A Q E < +D 44 0B 34 -3,-1.1 2,-0.3 9,-0.2 9,-0.2 -0.996 54.6 174.4-134.2 138.9 -24.9 12.6 -9.7 36 33 A R E -D 43 0B 123 7,-2.3 7,-2.7 -2,-0.4 2,-0.4 -0.990 15.9-152.3-143.3 146.8 -26.6 9.5 -8.5 37 34 A V E -D 42 0B 44 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.970 9.7-175.7-120.2 128.3 -27.1 8.0 -5.1 38 35 A D E > S-D 41 0B 67 3,-2.7 3,-2.0 -2,-0.4 -2,-0.0 -0.957 76.9 -28.7-128.5 107.2 -27.5 4.2 -4.6 39 36 A Q T 3 S- 0 0 207 -2,-0.5 -1,-0.1 1,-0.3 3,-0.1 0.905 127.6 -46.5 49.2 47.4 -28.2 3.1 -1.0 40 37 A G T 3 S+ 0 0 17 1,-0.2 -18,-2.4 -19,-0.1 2,-0.4 0.237 113.5 119.3 85.0 -14.6 -26.2 6.2 0.3 41 38 A S E < -D 38 0B 29 -3,-2.0 -3,-2.7 -20,-0.2 2,-0.4 -0.726 55.3-139.7 -90.4 136.2 -23.2 5.7 -2.1 42 39 A L E -DE 37 213B 0 171,-3.2 171,-2.3 -2,-0.4 2,-0.4 -0.758 18.0-175.2-103.3 133.5 -22.5 8.5 -4.5 43 40 A T E +DE 36 212B 14 -7,-2.7 -7,-2.3 -2,-0.4 2,-0.3 -0.999 13.3 171.8-123.3 125.2 -21.5 8.3 -8.1 44 41 A I E -DE 35 211B 0 167,-2.7 167,-3.1 -2,-0.4 2,-0.3 -0.949 7.3-172.2-129.9 152.4 -20.6 11.5 -9.9 45 42 A W E - E 0 210B 55 -11,-1.9 2,-0.4 -2,-0.3 165,-0.2 -0.989 21.1-141.2-151.1 156.2 -19.1 12.1 -13.4 46 43 A L E + E 0 209B 7 163,-2.1 163,-2.8 -2,-0.3 2,-0.3 -0.927 28.8 154.8-109.3 134.9 -17.7 14.5 -15.9 47 44 A D - 0 0 25 3,-2.1 3,-0.5 -2,-0.4 142,-0.1 -0.841 62.5 -78.3-140.9-172.2 -18.3 14.3 -19.7 48 45 A S S S+ 0 0 68 -2,-0.3 3,-0.1 1,-0.2 156,-0.0 0.670 128.1 51.2 -65.8 -16.3 -18.2 16.9 -22.5 49 46 A T S S- 0 0 18 1,-0.3 726,-0.3 725,-0.1 2,-0.3 0.796 122.9 -27.7 -87.1 -35.1 -21.6 18.3 -21.4 50 47 A S - 0 0 8 -3,-0.5 -3,-2.1 724,-0.1 -1,-0.3 -0.966 42.0-138.3-173.3 153.4 -20.9 18.8 -17.6 51 48 A G - 0 0 4 -2,-0.3 2,-0.3 -5,-0.3 -17,-0.2 -0.138 32.1-131.2 -93.1-156.9 -19.1 17.9 -14.5 52 49 A S E - F 0 187B 0 135,-1.6 135,-2.1 -2,-0.1 2,-0.3 -0.986 19.3-175.4-157.5 157.6 -20.7 17.7 -11.1 53 50 A G E -BF 30 186B 1 -23,-2.1 -24,-2.9 -2,-0.3 -23,-2.2 -0.983 6.5-158.2-157.3 150.1 -20.3 18.9 -7.5 54 51 A F E -BF 28 185B 1 131,-2.5 131,-1.6 -2,-0.3 2,-0.3 -0.845 5.1-155.8-130.6 161.9 -21.9 18.5 -4.1 55 52 A K E -BF 27 184B 36 -28,-2.5 -28,-2.3 -2,-0.3 129,-0.2 -0.990 26.7-100.5-142.6 145.7 -21.9 20.5 -0.9 56 53 A S E -B 26 0B 3 127,-2.7 -30,-0.3 -2,-0.3 -31,-0.0 -0.309 22.1-133.4 -65.8 147.8 -22.5 19.7 2.8 57 54 A I E S+ 0 0 77 -32,-2.7 2,-0.2 125,-0.0 -31,-0.1 0.862 89.7 50.0 -64.9 -38.4 -26.0 20.5 4.3 58 55 A N E S- 0 0 74 -33,-0.5 125,-0.5 164,-0.0 2,-0.4 -0.696 76.4-131.4-107.7 158.0 -24.2 22.1 7.3 59 56 A R E - F 0 182B 69 -2,-0.2 164,-1.4 123,-0.1 2,-0.3 -0.843 31.3-152.3-104.6 140.5 -21.5 24.7 7.8 60 57 A Y E -GF 222 181B 13 121,-3.1 121,-2.4 -2,-0.4 162,-0.3 -0.850 30.7-165.6-125.0 151.4 -18.7 23.8 10.3 61 58 A R E S- 0 0 74 160,-2.7 2,-0.3 1,-0.4 161,-0.2 0.586 83.8 -12.7-102.5 -17.1 -16.2 25.4 12.7 62 59 A S E S+G 221 0B 8 159,-1.2 159,-2.8 119,-0.1 -1,-0.4 -0.957 77.3 109.0-170.5 162.2 -14.1 22.3 13.1 63 60 A G E -GH 220 151B 0 88,-2.9 88,-2.9 -2,-0.3 2,-0.5 -0.890 59.0 -71.0 157.7 176.7 -14.1 18.5 12.5 64 61 A Y E -GH 219 150B 0 155,-1.5 155,-2.0 -2,-0.3 2,-0.5 -0.966 44.1-173.8-102.1 120.4 -13.0 15.3 10.9 65 62 A F E +GH 218 149B 1 84,-2.7 84,-2.8 -2,-0.5 2,-0.3 -0.975 18.3 150.6-122.4 114.5 -14.4 15.2 7.3 66 63 A G E +GH 217 148B 0 151,-2.3 151,-2.7 -2,-0.5 2,-0.3 -0.925 21.7 177.9-142.8 166.3 -13.9 12.0 5.4 67 64 A A E - H 0 147B 0 80,-2.3 80,-2.5 -2,-0.3 2,-0.5 -0.967 34.9-112.5-159.4 156.3 -15.1 9.7 2.7 68 65 A N E -GH 214 146B 34 146,-3.3 146,-2.7 -2,-0.3 2,-0.4 -0.854 44.4-172.0 -87.0 129.4 -14.1 6.5 1.0 69 66 A I E -GH 213 145B 0 76,-2.9 76,-2.2 -2,-0.5 2,-0.4 -0.959 17.6-164.6-130.7 141.6 -13.3 7.4 -2.6 70 67 A K E -G 212 0B 64 142,-2.3 142,-2.1 -2,-0.4 71,-0.2 -0.998 14.3-151.9-127.6 132.3 -12.6 5.3 -5.7 71 68 A L - 0 0 6 69,-2.3 2,-0.3 -2,-0.4 140,-0.1 -0.486 21.3-100.6-100.1 169.5 -11.0 6.8 -8.9 72 69 A Q - 0 0 47 138,-0.2 70,-0.1 -2,-0.2 69,-0.1 -0.716 32.1-135.9 -94.1 138.6 -11.3 5.9 -12.5 73 70 A S + 0 0 71 -2,-0.3 2,-0.1 68,-0.2 -1,-0.1 -0.215 62.4 29.9 -82.2 175.3 -8.6 3.9 -14.3 74 71 A G S S+ 0 0 41 32,-0.1 2,-0.6 2,-0.1 31,-0.2 -0.390 112.2 1.4 78.9-152.0 -7.1 4.6 -17.8 75 72 A Y + 0 0 45 1,-0.1 31,-0.2 31,-0.1 128,-0.1 -0.636 65.4 145.5 -78.2 114.4 -6.7 8.0 -19.4 76 73 A T > + 0 0 1 29,-3.1 3,-1.9 -2,-0.6 30,-0.2 0.061 20.4 156.6-131.9 22.5 -8.0 10.6 -17.0 77 74 A A T 3 + 0 0 0 28,-0.7 126,-0.3 1,-0.2 28,-0.2 -0.154 65.6 17.1 -58.4 143.6 -5.6 13.5 -17.8 78 75 A G T 3 S+ 0 0 0 26,-0.4 112,-3.1 122,-0.3 2,-0.4 0.177 98.9 112.0 85.2 -18.1 -6.9 17.0 -17.1 79 76 A V E < -I 189 0B 5 -3,-1.9 25,-1.8 110,-0.2 2,-0.4 -0.760 49.3-159.4-101.6 134.5 -9.7 15.8 -14.7 80 77 A I E -IJ 188 103B 0 108,-2.5 108,-2.0 -2,-0.4 2,-0.5 -0.902 6.2-162.3-108.5 134.0 -9.7 16.5 -11.0 81 78 A T E -IJ 187 102B 6 21,-1.6 21,-3.1 -2,-0.4 2,-0.3 -0.988 28.6-167.4-110.8 127.9 -11.7 14.5 -8.5 82 79 A S E -IJ 186 101B 2 104,-2.7 104,-0.8 -2,-0.5 2,-0.3 -0.794 34.7-177.8-126.0 156.0 -11.9 16.5 -5.3 83 80 A F E +IJ 185 100B 0 17,-2.5 17,-1.8 -2,-0.3 2,-0.3 -0.882 39.4 143.0-146.7 115.2 -12.9 16.5 -1.6 84 81 A Y E -IJ 184 99B 46 100,-2.8 100,-3.3 -2,-0.3 2,-0.4 -0.957 46.3-124.1-153.3 164.4 -12.4 19.9 0.1 85 82 A L E +IJ 183 98B 1 13,-2.8 13,-2.5 -2,-0.3 2,-0.3 -0.940 38.5 156.3-113.3 140.7 -13.5 22.6 2.5 86 83 A S E -IJ 182 97B 8 96,-2.1 96,-2.6 -2,-0.4 11,-0.2 -0.989 36.6-164.7-156.9 157.9 -14.2 26.1 1.4 87 84 A N >> + 0 0 0 9,-1.5 4,-2.6 -2,-0.3 3,-1.5 0.062 53.0 121.3-131.3 26.3 -16.1 29.3 2.3 88 85 A N T 34 S+ 0 0 61 1,-0.3 6,-0.1 8,-0.3 5,-0.1 0.790 74.6 59.4 -59.6 -26.8 -15.9 31.2 -1.1 89 86 A Q T 34 S+ 0 0 107 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.770 114.3 36.9 -72.3 -22.4 -19.7 31.2 -1.2 90 87 A D T <4 S+ 0 0 57 -3,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.792 131.4 26.9 -93.8 -35.8 -19.6 33.2 2.2 91 88 A Y S >< S- 0 0 70 -4,-2.6 3,-2.1 5,-0.1 -1,-0.2 -0.557 85.5-162.2-126.3 63.2 -16.5 35.3 1.6 92 89 A P T 3 S+ 0 0 42 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.215 72.7 9.5 -56.7 130.7 -16.4 35.7 -2.2 93 90 A G T 3 S+ 0 0 7 233,-0.1 234,-0.4 -5,-0.1 31,-0.1 0.261 130.3 51.9 86.2 -10.0 -13.0 36.8 -3.5 94 91 A K S < S+ 0 0 47 -3,-2.1 26,-0.2 232,-0.1 2,-0.1 -0.420 81.9 144.7-153.5 69.1 -11.1 36.5 -0.2 95 92 A H - 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