==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-NOV-07 2VG9 . COMPND 2 MOLECULE: BIFUNCTIONAL ENDO-1,4-BETA-XYLANASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: NEOCALLIMASTIX PATRICIARUM; . AUTHOR M.VARDAKOU,C.DUMON,J.E.FLINT,J.W.MURRAY,P.CHRISTAKOPOULOS, . 217 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9698.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 75.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 50.2 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 . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 18 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 0 0 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 RESIDUES PER ALPHA HELIX . 1 0 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 0 PARALLEL BRIDGES PER LADDER . 1 1 0 1 2 3 1 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0 147 0, 0.0 33,-2.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 117.6 59.2 22.3 27.9 2 2 A K E -A 33 0A 127 31,-0.2 2,-0.4 29,-0.0 31,-0.2 -0.844 360.0-166.0-117.8 142.7 55.7 22.7 29.6 3 3 A F E -A 32 0A 31 29,-2.6 29,-2.3 -2,-0.3 2,-0.4 -0.996 14.9-161.1-127.8 125.4 52.2 23.6 28.4 4 4 A T E -A 31 0A 51 -2,-0.4 2,-0.3 27,-0.2 27,-0.3 -0.860 5.2-168.8-115.2 139.0 49.6 24.5 30.9 5 5 A V E +A 30 0A 0 25,-3.1 25,-2.0 -2,-0.4 5,-0.3 -0.921 62.0 40.5-126.5 155.5 45.8 24.6 30.5 6 6 A G S S+ 0 0 25 3,-1.6 4,-0.2 -2,-0.3 -1,-0.1 0.525 93.2 85.9 90.4 8.3 42.9 25.9 32.6 7 7 A N S S- 0 0 120 2,-0.7 3,-0.1 -3,-0.1 22,-0.1 -0.165 123.7 -42.1-130.0 38.1 44.7 29.1 33.6 8 8 A G S S+ 0 0 70 1,-0.0 2,-0.5 0, 0.0 -3,-0.1 -0.278 132.2 58.4 128.1 -49.2 43.9 31.4 30.7 9 9 A Q - 0 0 122 -5,-0.2 -3,-1.6 1,-0.1 -2,-0.7 -0.969 57.9-166.9-111.7 130.9 44.3 29.0 27.7 10 10 A N S S+ 0 0 81 -2,-0.5 15,-2.2 -5,-0.3 2,-0.3 0.490 71.2 30.5 -90.9 -5.7 42.2 25.8 27.5 11 11 A Q E -B 24 0A 72 13,-0.2 2,-0.3 -7,-0.1 13,-0.2 -0.996 48.8-179.0-152.2 148.6 44.3 24.2 24.8 12 12 A H E +B 23 0A 57 11,-2.3 11,-2.5 -2,-0.3 2,-0.4 -0.942 14.1 172.8-142.9 130.5 47.7 23.9 23.2 13 13 A K E +B 22 0A 134 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.995 17.5 118.2-136.5 146.5 48.5 21.7 20.2 14 14 A G E -B 21 0A 26 7,-2.4 7,-2.5 -2,-0.4 2,-0.3 -0.898 48.3 -93.3-171.7-160.6 51.7 21.4 18.1 15 15 A V E +B 20 0A 110 5,-0.3 2,-0.3 -2,-0.3 5,-0.2 -0.947 26.9 175.9-137.1 153.3 54.4 19.1 17.0 16 16 A N E > S-B 19 0A 69 3,-2.2 3,-1.8 -2,-0.3 -2,-0.0 -0.881 71.4 -2.5-158.5 133.6 57.9 18.3 18.2 17 17 A D T 3 S- 0 0 100 -2,-0.3 3,-0.1 1,-0.3 21,-0.0 0.783 129.5 -56.7 59.3 27.4 60.5 15.7 17.0 18 18 A G T 3 S+ 0 0 62 1,-0.2 2,-0.4 20,-0.0 42,-0.3 0.512 118.5 102.7 84.3 5.5 58.0 14.6 14.3 19 19 A F E < -B 16 0A 31 -3,-1.8 -3,-2.2 18,-0.3 -1,-0.2 -0.959 68.6-122.3-123.0 138.2 55.2 13.7 16.8 20 20 A S E -BC 15 58A 28 38,-2.8 38,-0.6 -2,-0.4 2,-0.3 -0.237 21.2-162.9 -66.7 163.9 52.1 15.7 17.6 21 21 A Y E +BC 14 57A 32 -7,-2.5 -7,-2.4 36,-0.2 2,-0.3 -0.973 10.6 173.3-141.6 149.0 51.2 16.9 21.0 22 22 A E E +BC 13 56A 41 34,-2.0 34,-2.7 -2,-0.3 2,-0.4 -0.936 6.6 177.3-154.0 128.4 47.8 18.2 22.3 23 23 A I E +BC 12 55A 0 -11,-2.5 -11,-2.3 -2,-0.3 2,-0.3 -0.991 15.0 164.7-128.4 139.6 46.5 19.2 25.8 24 24 A W E -BC 11 54A 69 30,-2.2 30,-2.4 -2,-0.4 2,-0.3 -0.990 11.2-176.4-151.1 150.8 43.0 20.5 26.4 25 25 A T E - C 0 53A 1 -15,-2.2 2,-0.4 -2,-0.3 28,-0.2 -0.990 17.9-159.9-144.7 152.5 40.6 21.1 29.2 26 26 A N E S- C 0 52A 90 26,-2.3 26,-1.6 -2,-0.3 3,-0.1 -0.919 90.3 -16.9-124.8 106.4 37.0 22.2 29.9 27 27 A G B S+d 52 0A 55 -2,-0.4 2,-0.1 1,-0.3 24,-0.1 0.376 120.3 79.8 89.6 -3.6 36.7 23.3 33.5 28 28 A G - 0 0 12 24,-0.5 2,-0.3 22,-0.1 -1,-0.3 -0.357 68.2-126.7-111.8-163.0 39.9 21.7 34.9 29 29 A E E + E 0 45A 49 16,-1.7 16,-3.0 -2,-0.1 2,-0.3 -0.961 37.2 132.3-143.8 159.9 43.6 22.5 34.9 30 30 A G E -AE 5 44A 0 -25,-2.0 -25,-3.1 -2,-0.3 2,-0.3 -0.976 30.5-134.7 174.3 179.9 46.7 20.6 33.9 31 31 A S E -AE 4 43A 4 12,-2.1 12,-1.9 -2,-0.3 2,-0.4 -0.978 3.7-145.7-155.4 158.6 49.9 20.5 32.0 32 32 A M E -AE 3 42A 0 -29,-2.3 -29,-2.6 -2,-0.3 2,-0.5 -0.997 9.2-160.8-127.0 137.1 52.0 18.5 29.6 33 33 A T E -AE 2 41A 50 8,-3.0 8,-2.1 -2,-0.4 -31,-0.2 -0.982 20.4-135.3-116.1 118.8 55.8 18.4 29.7 34 34 A L E - E 0 40A 24 -33,-2.4 6,-0.3 -2,-0.5 2,-0.2 -0.363 20.2-172.9 -66.5 148.4 57.4 17.1 26.5 35 35 A G - 0 0 31 4,-2.3 175,-0.0 1,-0.2 6,-0.0 -0.687 45.9 -56.9-120.4-175.0 60.3 14.6 26.4 36 36 A S S > S- 0 0 96 -2,-0.2 3,-2.0 2,-0.1 2,-0.2 -0.250 106.6 -10.2 -57.7 150.0 62.3 13.5 23.4 37 37 A G T 3 S- 0 0 21 1,-0.3 -18,-0.3 -3,-0.1 -2,-0.1 -0.409 134.4 -23.8 66.6-124.2 60.5 11.9 20.4 38 38 A A T 3 S+ 0 0 1 174,-0.7 -1,-0.3 -2,-0.2 -2,-0.1 0.361 104.7 120.7-101.6 3.3 56.8 11.2 21.3 39 39 A T < + 0 0 26 -3,-2.0 -4,-2.3 173,-0.2 2,-0.3 -0.233 31.1 154.4 -71.5 157.5 57.4 11.0 25.1 40 40 A F E -EF 34 209A 3 169,-1.5 169,-2.5 -6,-0.3 2,-0.4 -0.959 33.3-138.0-170.9 162.2 55.6 13.3 27.6 41 41 A K E -EF 33 208A 112 -8,-2.1 -8,-3.0 -2,-0.3 2,-0.3 -0.956 24.7-174.3-127.2 144.8 54.4 13.6 31.2 42 42 A A E -EF 32 207A 2 165,-2.7 165,-2.4 -2,-0.4 2,-0.3 -0.980 10.0-172.8-142.2 154.7 51.0 15.1 32.1 43 43 A E E -EF 31 206A 56 -12,-1.9 -12,-2.1 -2,-0.3 2,-0.3 -0.990 7.9-172.8-148.6 141.8 49.1 15.9 35.2 44 44 A W E -EF 30 205A 2 161,-2.4 161,-1.8 -2,-0.3 2,-0.4 -0.990 21.0-166.6-139.8 146.8 45.5 17.1 35.7 45 45 A N E +EF 29 204A 83 -16,-3.0 -16,-1.7 -2,-0.3 159,-0.3 -0.889 39.4 133.9-127.1 101.2 43.2 18.4 38.4 46 46 A A + 0 0 1 157,-2.0 2,-2.4 -2,-0.4 157,-0.3 -0.055 15.4 136.3-134.6 29.0 39.7 18.2 37.0 47 47 A A + 0 0 35 155,-0.3 2,-0.3 3,-0.1 39,-0.1 -0.404 48.3 101.7 -78.8 62.9 37.9 16.6 40.0 48 48 A V S > S- 0 0 74 -2,-2.4 3,-3.0 155,-0.1 154,-0.2 -0.946 89.8 -67.3-139.4 156.2 35.0 19.1 39.6 49 49 A N T 3 S- 0 0 138 -2,-0.3 3,-0.1 1,-0.3 39,-0.1 -0.235 122.8 -2.2 -47.6 130.6 31.5 18.8 38.1 50 50 A R T 3 S+ 0 0 155 1,-0.2 -1,-0.3 152,-0.0 2,-0.1 0.584 91.0 164.6 53.5 16.2 31.9 18.3 34.3 51 51 A G < - 0 0 0 -3,-3.0 151,-3.1 -5,-0.2 2,-0.4 -0.411 12.3-177.4 -57.6 132.4 35.7 18.6 34.7 52 52 A N E +CG 26 201A 47 -26,-1.6 -26,-2.3 149,-0.2 -24,-0.5 -0.997 8.6 169.3-144.3 131.2 37.3 17.3 31.4 53 53 A F E -CG 25 200A 0 147,-2.3 147,-2.3 -2,-0.4 2,-0.3 -0.995 6.3-179.9-142.4 144.3 41.0 16.9 30.5 54 54 A L E +CG 24 199A 22 -30,-2.4 -30,-2.2 -2,-0.3 2,-0.3 -0.994 5.9 179.0-144.6 146.5 43.1 15.3 27.8 55 55 A A E +CG 23 198A 0 143,-2.5 143,-3.0 -2,-0.3 2,-0.3 -0.956 19.4 159.6-142.1 128.1 46.8 15.0 26.9 56 56 A R E -CG 22 197A 17 -34,-2.7 -34,-2.0 -2,-0.3 2,-0.3 -0.998 21.9-169.8-152.2 148.9 48.0 13.0 23.9 57 57 A R E +CG 21 196A 0 139,-1.8 139,-2.7 -2,-0.3 2,-0.3 -0.996 28.0 134.4-137.9 141.2 51.0 12.6 21.5 58 58 A G E -CG 20 195A 0 -38,-0.6 -38,-2.8 -2,-0.3 2,-0.5 -0.939 50.6 -75.5-168.3-171.0 51.1 10.7 18.3 59 59 A L E - G 0 194A 42 135,-2.7 135,-2.0 -2,-0.3 2,-0.3 -0.914 37.8-140.5-110.7 121.0 52.0 10.2 14.7 60 60 A D E - G 0 193A 100 -2,-0.5 133,-0.3 -42,-0.3 132,-0.1 -0.659 12.3-170.1 -79.4 136.8 49.9 11.9 12.0 61 61 A F > - 0 0 17 131,-2.3 3,-0.7 -2,-0.3 132,-0.2 0.414 36.5-123.4-105.7 -3.8 49.1 9.8 8.9 62 62 A G T 3 - 0 0 34 130,-0.9 130,-0.2 1,-0.2 131,-0.1 0.528 44.2 -92.1 78.8 6.1 47.6 12.7 6.8 63 63 A S T 3 S+ 0 0 30 128,-1.8 -1,-0.2 129,-0.2 129,-0.2 0.914 86.6 138.9 53.2 48.5 44.3 10.9 6.2 64 64 A Q < + 0 0 154 -3,-0.7 2,-0.3 127,-0.5 -2,-0.1 0.800 57.5 10.5 -98.4 -35.2 45.9 9.5 3.0 65 65 A K S S- 0 0 88 126,-0.2 126,-2.8 -4,-0.1 -1,-0.3 -0.975 90.0 -70.6-151.7 160.5 44.7 6.0 2.9 66 66 A K B >> -H 190 0A 100 -2,-0.3 3,-2.2 124,-0.3 4,-0.6 -0.215 47.3-125.0 -51.5 132.2 42.4 3.4 4.4 67 67 A A G >4 S+ 0 0 0 122,-2.4 3,-0.7 1,-0.3 -1,-0.1 0.804 110.1 53.3 -54.3 -32.1 43.6 2.5 7.9 68 68 A T G 34 S+ 0 0 44 121,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.558 90.5 75.9 -85.9 -8.0 43.8 -1.1 7.0 69 69 A D G <4 S+ 0 0 82 -3,-2.2 2,-0.4 3,-0.0 -1,-0.2 0.741 72.6 94.1 -66.4 -29.2 45.9 -0.6 3.9 70 70 A Y S << S- 0 0 27 -3,-0.7 3,-0.2 -4,-0.6 -5,-0.0 -0.587 74.2-146.9 -65.7 124.7 48.9 -0.0 6.1 71 71 A D S S+ 0 0 135 -2,-0.4 2,-0.3 146,-0.3 -1,-0.2 0.893 76.8 5.0 -62.1 -43.2 50.6 -3.5 6.3 72 72 A Y - 0 0 68 145,-1.4 145,-1.5 -3,-0.1 2,-0.4 -0.994 57.9-177.0-146.7 132.6 51.8 -3.0 9.9 73 73 A I E -I 216 0A 0 -2,-0.3 102,-1.5 143,-0.2 101,-0.6 -0.980 15.5-172.7-130.1 118.5 51.3 -0.3 12.5 74 74 A G E -IJ 215 173A 0 141,-2.5 141,-2.4 -2,-0.4 2,-0.4 -0.871 10.6-173.3-109.9 146.3 53.2 -0.8 15.8 75 75 A L E -IJ 214 172A 0 97,-2.3 97,-3.0 -2,-0.3 2,-0.4 -0.969 3.7-176.2-136.2 125.6 53.0 1.2 19.1 76 76 A D E +IJ 213 171A 44 137,-2.4 137,-2.9 -2,-0.4 2,-0.3 -0.964 14.3 166.3-120.2 135.4 55.3 0.6 22.0 77 77 A Y E -IJ 212 170A 5 93,-2.0 93,-2.6 -2,-0.4 2,-0.3 -0.977 24.6-167.8-146.5 152.7 54.9 2.5 25.2 78 78 A A E +IJ 211 169A 24 133,-2.3 133,-2.0 -2,-0.3 132,-1.6 -0.931 27.8 152.9-142.5 131.6 55.9 2.5 28.9 79 79 A A E -I 209 0A 9 89,-2.3 2,-0.4 -2,-0.3 130,-0.2 -0.953 41.6-135.1-146.3 156.7 54.2 4.7 31.5 80 80 A T E +I 208 0A 93 128,-1.5 128,-3.0 -2,-0.3 2,-0.3 -0.943 34.3 179.6-108.2 141.0 53.2 5.2 35.1 81 81 A Y E +I 207 0A 22 -2,-0.4 2,-0.3 126,-0.2 126,-0.2 -0.977 6.2 167.6-149.5 129.8 49.6 6.3 35.3 82 82 A K E -I 206 0A 143 124,-2.3 124,-2.4 -2,-0.3 2,-0.5 -0.995 27.8-144.2-148.1 136.5 47.6 7.0 38.5 83 83 A Q E +I 205 0A 33 -2,-0.3 122,-0.3 122,-0.2 3,-0.1 -0.927 19.6 178.1 -98.8 127.4 44.2 8.6 39.3 84 84 A T E + 0 0 96 120,-2.4 2,-0.3 -2,-0.5 121,-0.2 0.647 63.4 23.5-109.7 -15.9 44.5 10.6 42.5 85 85 A A E -I 204 0A 37 119,-1.5 119,-1.9 5,-0.0 2,-0.3 -0.991 57.6-172.6-144.2 150.6 41.0 12.1 42.9 86 86 A S E -I 203 0A 51 -2,-0.3 2,-1.3 117,-0.2 117,-0.2 -0.874 12.7-171.5-147.3 107.8 37.6 11.2 41.6 87 87 A A E S- 0 0 43 115,-2.7 3,-0.1 -2,-0.3 -39,-0.1 -0.641 94.5 -50.9 -92.0 76.3 34.5 13.3 41.9 88 88 A S E S+ 0 0 116 -2,-1.3 -1,-0.2 1,-0.1 2,-0.1 0.932 119.5 135.1 49.2 47.8 32.4 10.5 40.5 89 89 A G E - 0 0 5 113,-0.2 2,-0.3 115,-0.0 113,-0.2 -0.329 40.8-165.5-117.9-168.0 35.0 10.6 37.8 90 90 A N E -I 201 0A 18 111,-2.7 111,-2.5 30,-0.1 2,-0.3 -0.966 2.4-161.5-166.5 172.5 37.2 8.4 35.7 91 91 A S E -IK 200 119A 0 28,-1.4 28,-2.5 30,-0.4 2,-0.3 -0.974 5.1-157.4-160.4 167.4 40.2 8.3 33.4 92 92 A R E -IK 199 118A 17 107,-2.2 107,-2.3 -2,-0.3 2,-0.5 -0.994 15.0-146.5-149.5 152.9 41.8 6.1 30.8 93 93 A L E +IK 198 117A 0 24,-3.2 23,-1.9 -2,-0.3 24,-1.7 -0.994 44.9 147.4-117.5 120.9 45.2 5.5 29.1 94 94 A C E -IK 197 115A 0 103,-2.4 103,-3.3 -2,-0.5 2,-0.3 -0.976 55.1-102.7-150.5 156.1 44.6 4.5 25.5 95 95 A V E -IK 196 114A 0 19,-2.7 19,-2.7 -2,-0.3 2,-0.3 -0.681 53.5-173.5 -74.9 144.3 45.8 4.5 21.9 96 96 A Y E +IK 195 113A 7 99,-3.1 99,-2.5 -2,-0.3 2,-0.3 -0.985 20.0 111.0-146.4 148.4 43.7 7.1 20.1 97 97 A G E - K 0 112A 0 15,-1.4 15,-2.5 -2,-0.3 2,-0.3 -0.982 43.9 -94.6 174.8-168.5 42.9 8.5 16.7 98 98 A W E - K 0 111A 7 95,-0.3 94,-2.7 -2,-0.3 95,-0.6 -0.955 10.0-140.3-129.7 152.9 40.3 9.0 13.9 99 99 A F E -LK 191 110A 0 11,-2.5 11,-2.3 -2,-0.3 2,-0.3 -0.982 33.0-143.2-104.2 116.3 39.4 7.4 10.5 100 100 A Q E -L 190 0A 10 90,-3.0 90,-2.9 -2,-0.6 9,-0.1 -0.604 20.1-174.4 -81.7 135.4 38.5 10.3 8.3 101 101 A N > + 0 0 41 -2,-0.3 3,-2.3 88,-0.2 6,-0.2 0.258 35.0 135.4-112.9 8.3 35.7 9.9 5.9 102 102 A R T 3 S+ 0 0 165 1,-0.3 88,-0.1 88,-0.1 3,-0.1 -0.416 83.1 10.2 -56.6 126.9 36.0 13.2 3.9 103 103 A G T 3 S+ 0 0 79 1,-0.2 2,-0.4 -2,-0.1 -1,-0.3 0.489 107.2 117.3 81.7 5.4 35.6 12.3 0.3 104 104 A L < - 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