==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-MAY-11 2YJQ . COMPND 2 MOLECULE: CEL44C; . SOURCE 2 ORGANISM_SCIENTIFIC: PAENIBACILLUS POLYMYXA; . AUTHOR A.ARIZA,J.M.EKLOF,O.SPADIUT,W.A.OFFEN,S.M.ROBERTS,W.BESENMAT . 1015 5 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38400.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 692 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 126 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 7 0.7 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 . 67 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 229 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 1.1 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 7 1 5 0 0 2 0 2 4 2 0 2 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 6 6 0 2 2 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 9 4 3 0 5 1 2 0 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 . 2 4 0 2 0 1 1 2 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 7 A A 0 0 131 0, 0.0 453,-0.1 0, 0.0 454,-0.1 0.000 360.0 360.0 360.0 122.4 -24.6 -32.6 28.3 2 8 A K - 0 0 87 451,-0.5 453,-2.2 452,-0.0 2,-0.4 -0.208 360.0-149.4 -52.7 141.4 -24.0 -33.4 24.5 3 9 A T E -a 455 0A 87 451,-0.2 2,-0.3 453,-0.0 453,-0.2 -0.962 13.9-173.8-113.0 131.6 -24.2 -37.0 23.0 4 10 A I E -a 456 0A 1 451,-2.4 453,-2.7 -2,-0.4 2,-0.4 -0.907 14.4-139.9-119.8 151.6 -22.0 -37.8 20.0 5 11 A T E -a 457 0A 42 -2,-0.3 417,-2.0 451,-0.2 2,-0.5 -0.945 11.7-166.5-113.2 143.6 -22.1 -41.1 18.1 6 12 A I E -aB 458 421A 0 451,-2.4 453,-1.8 -2,-0.4 2,-0.6 -0.993 3.8-160.6-128.9 124.5 -19.1 -42.9 16.8 7 13 A K E -aB 459 420A 128 413,-2.1 413,-2.7 -2,-0.5 2,-0.4 -0.941 8.3-172.8-112.7 119.0 -19.5 -45.7 14.3 8 14 A V E -aB 460 419A 2 451,-2.5 453,-2.5 -2,-0.6 2,-0.4 -0.906 2.0-171.2-110.1 135.8 -16.5 -48.1 14.0 9 15 A D E > -aB 461 418A 42 409,-2.3 3,-0.9 -2,-0.4 409,-0.6 -0.873 13.2-169.7-129.2 103.1 -16.5 -50.8 11.3 10 16 A T T 3 S+ 0 0 4 451,-2.8 452,-0.2 -2,-0.4 -1,-0.1 0.625 89.7 55.1 -67.1 -10.0 -13.7 -53.4 11.4 11 17 A F T 3 S+ 0 0 142 450,-0.1 3,-0.5 407,-0.1 -1,-0.2 0.812 96.9 80.4 -81.1 -32.0 -14.7 -54.6 7.8 12 18 A K S < S- 0 0 77 -3,-0.9 406,-2.4 1,-0.2 -3,-0.2 -0.503 100.2 -7.9 -97.7 138.3 -14.4 -51.2 6.2 13 19 A D S S- 0 0 103 -2,-0.2 2,-0.3 404,-0.2 -1,-0.2 0.871 74.2-179.6 48.1 43.3 -11.3 -49.3 4.9 14 20 A R + 0 0 110 -3,-0.5 403,-0.2 403,-0.1 -1,-0.2 -0.569 10.5 158.6 -67.9 133.8 -8.8 -51.7 6.4 15 21 A K E -E 416 0B 65 401,-1.4 401,-3.0 -2,-0.3 363,-0.0 -0.944 43.9 -99.1-162.8 138.0 -5.2 -50.6 5.6 16 22 A P E -E 415 0B 112 0, 0.0 2,-0.7 0, 0.0 399,-0.2 -0.242 31.3-139.8 -56.4 139.6 -1.7 -51.1 7.0 17 23 A I - 0 0 12 397,-2.7 358,-0.1 361,-0.1 359,-0.1 -0.942 18.2-129.2-105.5 117.6 -0.3 -48.4 9.3 18 24 A S > - 0 0 25 -2,-0.7 3,-1.5 361,-0.5 4,-0.2 -0.482 9.6-147.2 -60.8 124.3 3.3 -47.7 8.6 19 25 A P G > S+ 0 0 62 0, 0.0 3,-2.7 0, 0.0 16,-0.3 0.845 90.3 76.2 -66.1 -22.8 5.0 -47.9 12.0 20 26 A Y G 3 S+ 0 0 56 360,-0.4 362,-2.3 1,-0.3 360,-0.1 0.513 73.4 80.0 -73.0 1.2 7.5 -45.2 10.9 21 27 A I G < S+ 0 0 0 -3,-1.5 2,-1.5 360,-0.3 -1,-0.3 0.668 79.8 73.9 -69.0 -16.7 4.8 -42.6 11.4 22 28 A Y S < S+ 0 0 8 -3,-2.7 13,-3.3 -4,-0.2 14,-1.3 -0.639 82.5 122.0 -95.8 80.1 5.8 -42.9 15.0 23 29 A G E -kl 36 383C 0 -2,-1.5 361,-2.1 359,-0.5 2,-0.3 -0.917 39.9-167.6-143.1 169.9 9.0 -41.0 14.6 24 30 A T E -kl 37 384C 0 12,-1.6 14,-2.3 359,-0.4 361,-0.2 -0.937 25.8-142.8-151.6 158.3 11.1 -38.1 15.7 25 31 A N S S+ 0 0 10 359,-1.9 2,-0.2 1,-0.3 -1,-0.2 0.829 96.3 32.6 -85.6 -68.3 14.1 -35.9 15.0 26 32 A Q S S- 0 0 51 358,-0.3 -1,-0.3 1,-0.1 2,-0.1 -0.630 95.6-110.2 -89.5 138.8 15.3 -35.3 18.6 27 33 A D - 0 0 61 -2,-0.2 -1,-0.1 -3,-0.1 10,-0.0 -0.467 34.7-158.3 -61.0 141.8 14.8 -38.0 21.1 28 34 A L - 0 0 31 -2,-0.1 -1,-0.1 363,-0.0 365,-0.1 0.396 59.9 -35.0 -96.9-123.2 12.1 -37.0 23.7 29 35 A A S S- 0 0 30 363,-0.1 555,-0.2 1,-0.1 -2,-0.1 0.885 79.5-118.0 -74.9 -33.5 11.8 -38.6 27.1 30 36 A G S S+ 0 0 35 554,-0.0 557,-0.4 556,-0.0 3,-0.1 0.403 98.5 80.3 112.8 0.1 13.0 -42.1 25.9 31 37 A D + 0 0 13 1,-0.1 378,-0.1 555,-0.1 376,-0.1 0.124 59.6 97.7-118.0 16.3 9.8 -44.1 26.8 32 38 A E S S- 0 0 4 370,-0.0 371,-0.1 377,-0.0 -1,-0.1 0.545 83.7-133.8 -78.9 -12.2 7.7 -43.0 23.7 33 39 A N - 0 0 40 1,-0.1 -2,-0.1 -3,-0.1 -11,-0.1 0.906 31.2-165.8 60.3 44.4 8.6 -46.4 21.8 34 40 A M - 0 0 19 1,-0.1 -11,-0.2 64,-0.0 -1,-0.1 -0.246 20.0-159.5 -57.0 154.0 9.5 -44.6 18.6 35 41 A A S S+ 0 0 10 -13,-3.3 64,-2.3 -16,-0.3 2,-0.3 0.596 73.1 32.2-104.9 -18.2 9.8 -46.7 15.4 36 42 A A E -km 23 99C 0 -14,-1.3 -12,-1.6 62,-0.3 2,-0.4 -0.995 60.1-165.6-142.4 147.7 11.9 -44.2 13.3 37 43 A R E -km 24 100C 4 62,-3.3 64,-2.6 -2,-0.3 2,-0.4 -0.984 6.1-158.0-136.2 139.7 14.6 -41.6 13.9 38 44 A R E - m 0 101C 2 -14,-2.3 2,-0.6 -2,-0.4 64,-0.2 -0.948 12.0-160.6-118.5 142.3 15.9 -38.8 11.7 39 45 A L E + m 0 102C 24 62,-2.3 64,-2.0 -2,-0.4 2,-0.2 -0.951 57.0 104.5-115.8 99.7 19.3 -36.9 11.7 40 46 A G + 0 0 11 -2,-0.6 3,-0.2 62,-0.1 2,-0.1 -0.747 22.6 104.6-158.9-160.2 18.4 -33.8 9.7 41 47 A G S >> S- 0 0 7 -2,-0.2 3,-1.9 1,-0.2 4,-0.6 -0.267 86.6 -43.7 88.6 174.2 17.5 -30.1 9.9 42 48 A N G >4 S+ 0 0 36 1,-0.3 3,-1.0 2,-0.2 4,-0.5 0.845 129.8 59.3 -46.9 -42.2 19.5 -26.9 9.2 43 49 A R G 34 S+ 0 0 37 1,-0.2 12,-0.5 -3,-0.2 3,-0.4 0.749 95.8 61.9 -63.9 -24.5 22.7 -28.2 10.8 44 50 A M G X4 S+ 0 0 3 -3,-1.9 3,-1.0 1,-0.2 -1,-0.2 0.735 84.6 76.1 -78.7 -24.0 23.1 -31.3 8.6 45 51 A T T << S+ 0 0 1 -3,-1.0 62,-0.3 -4,-0.6 -1,-0.2 0.917 110.1 26.8 -47.7 -46.9 23.4 -29.3 5.3 46 52 A G T 3 S+ 0 0 0 -4,-0.5 65,-2.5 -3,-0.4 2,-0.3 0.219 87.9 132.8-111.2 18.8 27.0 -28.3 6.1 47 53 A Y < - 0 0 10 -3,-1.0 2,-0.6 63,-0.2 7,-0.2 -0.518 43.8-153.1 -73.4 132.8 28.0 -31.2 8.3 48 54 A N >> - 0 0 0 5,-2.8 4,-2.5 -2,-0.3 3,-1.0 -0.908 3.7-158.3-109.1 108.4 31.4 -32.7 7.3 49 55 A W T 34 S+ 0 0 7 -2,-0.6 34,-2.8 1,-0.2 35,-0.2 0.768 86.0 65.3 -63.2 -19.9 31.6 -36.4 8.2 50 56 A E T 34 S+ 0 0 4 32,-0.2 -1,-0.2 1,-0.2 34,-0.1 0.868 125.6 8.1 -71.1 -33.9 35.4 -36.4 8.2 51 57 A N T <4 S- 0 0 39 -3,-1.0 -2,-0.2 60,-0.2 -1,-0.2 0.357 95.1-122.5-128.8 -0.4 35.8 -34.0 11.2 52 58 A N < + 0 0 0 -4,-2.5 16,-0.3 1,-0.3 17,-0.2 0.499 63.0 142.3 72.7 7.1 32.1 -33.7 12.5 53 59 A M + 0 0 26 -5,-0.4 -5,-2.8 58,-0.2 2,-0.3 -0.336 22.8 170.6 -72.9 157.9 32.2 -30.0 12.1 54 60 A S E -S 65 0D 0 11,-1.5 11,-2.2 -7,-0.2 2,-0.4 -0.957 26.2-117.1-155.9 176.7 29.1 -28.2 10.9 55 61 A N E -S 64 0D 1 -12,-0.5 -9,-0.3 -2,-0.3 9,-0.3 -0.971 3.3-149.1-131.8 134.9 27.7 -24.7 10.4 56 62 A A > - 0 0 11 7,-2.6 3,-1.8 -2,-0.4 8,-0.1 0.594 28.5-168.9 -72.9 -18.1 24.7 -22.9 12.0 57 63 A G T 3 - 0 0 0 1,-0.3 5,-2.2 2,-0.2 6,-0.4 -0.184 68.9 -14.7 56.7-151.0 23.9 -20.7 9.0 58 64 A S T 3 0 0 56 130,-2.9 -1,-0.3 1,-0.2 131,-0.1 0.574 360.0 360.0 -57.7 -15.6 21.3 -18.0 10.0 59 65 A D < 0 0 122 -3,-1.8 -1,-0.2 129,-0.2 -2,-0.2 0.820 360.0 360.0 -65.9 360.0 20.3 -19.8 13.2 60 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 61 67 A Q 0 0 113 0, 0.0 57,-0.3 0, 0.0 -3,-0.2 0.000 360.0 360.0 360.0 37.1 25.9 -16.3 13.3 62 68 A H + 0 0 28 -5,-2.2 56,-1.7 1,-0.2 2,-0.4 0.803 360.0 179.5 52.0 38.7 27.0 -18.7 10.6 63 69 A S E - T 0 117D 16 -6,-0.4 -7,-2.6 54,-0.3 2,-0.6 -0.573 25.0-155.3 -79.7 123.9 29.1 -20.4 13.1 64 70 A S E +ST 55 116D 0 52,-1.8 52,-3.7 -2,-0.4 2,-0.2 -0.897 44.8 123.0 -88.5 124.1 31.2 -23.4 12.1 65 71 A D E S-S 54 0D 24 -11,-2.2 -11,-1.5 -2,-0.6 3,-0.4 -0.884 73.7 -81.4-166.9-173.6 31.8 -25.4 15.3 66 72 A N S >> S+ 0 0 59 48,-0.3 4,-2.3 -2,-0.2 3,-1.2 0.043 71.7 130.5-100.1 26.5 31.4 -28.8 17.1 67 73 A Y H 3> + 0 0 80 1,-0.3 4,-2.9 -13,-0.2 5,-0.3 0.866 69.0 55.4 -47.7 -42.1 27.8 -28.2 18.0 68 74 A L H 3> S+ 0 0 16 -3,-0.4 4,-0.6 -16,-0.3 -1,-0.3 0.846 109.6 47.0 -65.1 -29.9 26.7 -31.6 16.7 69 75 A a H <4>S+ 0 0 2 -3,-1.2 5,-3.1 -17,-0.2 -1,-0.2 0.892 117.5 41.4 -74.2 -41.5 29.2 -33.4 18.9 70 76 A S H ><5S+ 0 0 29 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.952 116.6 46.7 -74.9 -47.9 28.3 -31.5 22.0 71 77 A N H 3<5S+ 0 0 101 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.748 112.1 55.2 -59.4 -23.7 24.6 -31.7 21.4 72 78 A G T 3<5S- 0 0 33 -4,-0.6 -1,-0.3 -5,-0.3 -2,-0.2 0.344 117.7-111.4 -97.0 7.9 25.1 -35.4 20.6 73 79 A G T < 5 + 0 0 66 -3,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.706 65.1 151.3 76.8 19.1 26.8 -36.1 24.0 74 80 A L < - 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0 0 114 -4,-0.8 -1,-0.3 1,-0.1 -5,-0.0 -0.960 63.7 -95.0-167.4 166.1 15.4 -13.2 31.4 805 300 B V + 0 0 53 -2,-0.3 9,-0.2 1,-0.1 -1,-0.1 0.941 63.8 172.9 -57.8 -48.5 18.4 -11.3 29.7 806 301 B G - 0 0 20 4,-0.1 -1,-0.1 -3,-0.1 2,-0.1 -0.384 32.0 -39.6 81.4-152.2 16.3 -8.1 29.6 807 302 B N S > S- 0 0 68 -11,-0.2 4,-3.4 -2,-0.1 5,-0.2 -0.333 71.2 -75.7-106.3-173.3 17.5 -4.6 28.6 808 303 B D H > S+ 0 0 84 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.846 132.6 47.6 -54.5 -34.2 20.7 -2.6 29.1 809 304 B E H > S+ 0 0 93 2,-0.2 4,-2.5 1,-0.2 -12,-0.3 0.917 110.1 48.6 -82.0 -44.5 19.8 -1.9 32.6 810 305 B T H > S+ 0 0 0 -14,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.925 117.0 47.3 -46.3 -46.6 18.8 -5.5 33.4 811 306 B K H X S+ 0 0 43 -4,-3.4 4,-1.9 2,-0.2 -2,-0.2 0.906 109.2 49.8 -71.6 -42.7 22.2 -6.3 31.9 812 307 B K H X S+ 0 0 84 -4,-3.2 4,-1.2 -5,-0.2 -1,-0.2 0.947 113.1 49.4 -54.5 -49.6 24.2 -3.6 33.7 813 308 B A H X S+ 0 0 16 -4,-2.5 4,-2.1 1,-0.2 3,-0.4 0.881 106.5 55.5 -55.5 -46.3 22.6 -4.9 36.9 814 309 B R H < S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.910 107.5 49.8 -55.0 -43.8 23.5 -8.6 36.0 815 310 B M H < S+ 0 0 1 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.760 114.2 44.3 -77.8 -19.8 27.2 -7.6 35.7 816 311 B Q H >< S+ 0 0 28 -4,-1.2 3,-3.3 -3,-0.4 4,-0.4 0.760 90.4 86.0 -81.4 -31.9 27.2 -5.8 39.1 817 312 B A G >< S+ 0 0 1 -4,-2.1 3,-1.2 1,-0.3 4,-0.3 0.733 73.2 70.3 -52.3 -32.3 25.3 -8.5 41.1 818 313 B P G > S+ 0 0 0 0, 0.0 3,-1.3 0, 0.0 4,-0.4 0.733 87.1 70.1 -58.7 -15.7 28.4 -10.6 41.9 819 314 B R G X> S+ 0 0 18 -3,-3.3 4,-2.6 1,-0.3 3,-1.6 0.884 80.3 70.9 -70.9 -33.6 29.4 -7.7 44.2 820 315 B T G <4 S+ 0 0 1 -3,-1.2 22,-2.0 -4,-0.4 -1,-0.3 0.769 95.0 61.8 -46.8 -19.3 26.6 -8.6 46.6 821 316 B L G <4 S- 0 0 0 -3,-1.3 22,-1.7 -4,-0.3 -1,-0.2 0.802 128.8 -7.5 -79.2 -33.0 28.9 -11.6 47.2 822 317 B W T <4 S+ 0 0 90 -3,-1.6 -2,-0.2 -4,-0.4 -3,-0.1 0.532 99.6 103.6-138.7 -23.9 32.0 -9.8 48.6 823 318 B D >< - 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