==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-JUN-09 2WKL . COMPND 2 MOLECULE: GLUCOSYLCERAMIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.BRUMSHTEIN,P.SALINAS,B.PETERSON,V.CHAN,I.SILMAN, . 992 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35629.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 679 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 99 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 9 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 64 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 103 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 19.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 2.3 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 2 3 2 0 4 3 2 0 0 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 3 5 3 3 2 1 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 . 6 1 5 2 0 4 8 0 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 . 0 0 0 2 0 0 0 2 2 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 A 0 0 83 0, 0.0 25,-0.2 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 151.3 -21.4 -6.7 13.1 2 2 A R B -A 25 0A 113 23,-2.0 23,-2.0 25,-0.0 2,-0.2 -0.944 360.0-131.4-152.1 128.2 -19.0 -7.8 15.8 3 3 A P - 0 0 94 0, 0.0 23,-0.0 0, 0.0 20,-0.0 -0.487 32.5 -87.0 -85.1 153.0 -15.2 -8.1 15.3 4 4 A a - 0 0 26 44,-0.2 14,-0.1 -2,-0.2 12,-0.1 -0.248 28.7-141.4 -50.8 126.8 -12.9 -10.9 16.1 5 5 A I - 0 0 76 12,-0.3 12,-2.8 -3,-0.1 2,-0.2 -0.857 33.0-146.1 -85.6 110.0 -11.6 -11.0 19.7 6 6 A P E +B 16 0B 87 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.535 25.6 173.7 -88.9 149.3 -8.1 -12.2 18.9 7 7 A K E -B 15 0B 94 8,-1.6 8,-2.3 -2,-0.2 2,-0.3 -0.980 19.2-142.7-149.1 137.7 -5.9 -14.4 21.0 8 8 A S - 0 0 76 -2,-0.3 6,-0.1 6,-0.2 347,-0.1 -0.705 14.6-178.0 -98.1 147.2 -2.5 -15.9 20.2 9 9 A F - 0 0 71 4,-0.5 345,-0.1 345,-0.4 -1,-0.1 0.101 68.3 -82.8-129.4 19.3 -1.4 -19.4 21.3 10 10 A G S S+ 0 0 68 1,-0.3 2,-0.1 3,-0.1 345,-0.1 0.397 97.6 106.2 99.3 -1.7 2.1 -19.2 19.9 11 11 A Y S S- 0 0 63 343,-0.5 -1,-0.3 2,-0.4 345,-0.1 -0.243 88.1 -77.9 -99.6-167.3 1.4 -20.1 16.2 12 12 A S S S+ 0 0 55 -2,-0.1 2,-0.3 -3,-0.1 344,-0.1 0.625 105.5 14.2 -77.9 -11.6 1.4 -17.9 13.1 13 13 A S S S- 0 0 4 342,-0.7 -4,-0.5 341,-0.2 -2,-0.4 -0.873 78.5 -99.1-149.2-176.9 -2.0 -16.3 13.6 14 14 A V - 0 0 28 30,-0.3 2,-0.3 -2,-0.3 -6,-0.2 -0.570 20.0-133.6-106.4 168.1 -4.7 -15.8 16.1 15 15 A V E -B 7 0B 0 -8,-2.3 -8,-1.6 -2,-0.2 2,-0.6 -0.749 26.2-116.6-107.7 164.0 -8.0 -17.4 16.9 16 16 A a E -BC 6 413B 0 397,-1.6 397,-2.1 -2,-0.3 2,-0.4 -0.929 29.7-138.7-103.1 117.5 -11.2 -15.5 17.5 17 17 A V E - C 0 412B 26 -12,-2.8 2,-0.4 -2,-0.6 -12,-0.3 -0.576 23.9-179.6 -80.8 126.3 -12.5 -16.1 21.0 18 18 A b E + C 0 411B 0 393,-2.6 393,-2.3 -2,-0.4 5,-0.2 -0.923 5.9 162.0-120.5 153.2 -16.2 -16.6 21.5 19 19 A N - 0 0 58 3,-2.8 3,-0.2 -2,-0.4 391,-0.2 -0.714 56.0 -60.6-145.8-159.6 -18.2 -17.2 24.7 20 20 A A S S+ 0 0 27 389,-0.5 83,-0.1 1,-0.2 3,-0.1 0.781 131.2 26.1 -64.3 -27.7 -21.7 -17.0 26.1 21 21 A T S S+ 0 0 113 1,-0.2 2,-0.3 79,-0.0 -1,-0.2 0.450 121.0 44.8-117.5 -3.3 -22.1 -13.3 25.5 22 22 A Y + 0 0 44 -3,-0.2 -3,-2.8 2,-0.0 2,-0.3 -0.995 47.1 149.0-147.2 142.7 -19.8 -12.5 22.6 23 23 A b - 0 0 5 -2,-0.3 -5,-0.1 -5,-0.2 -19,-0.1 -0.884 49.2 -98.1-165.1 137.4 -18.8 -13.8 19.2 24 24 A D + 0 0 17 -2,-0.3 2,-0.3 -7,-0.2 -20,-0.1 -0.261 53.2 170.2 -59.4 146.5 -17.7 -12.2 16.0 25 25 A S B -A 2 0A 29 -23,-2.0 -23,-2.0 88,-0.1 2,-0.2 -0.961 27.5-114.8-153.7 161.6 -20.5 -11.8 13.5 26 26 A F - 0 0 38 86,-2.3 85,-0.0 -2,-0.3 88,-0.0 -0.656 21.0-123.3 -98.3 157.7 -21.6 -10.3 10.1 27 27 A D - 0 0 98 -2,-0.2 3,-0.1 1,-0.1 -25,-0.0 -0.528 56.6 -78.2 -80.1 166.2 -24.1 -7.7 9.2 28 28 A P - 0 0 104 0, 0.0 -1,-0.1 0, 0.0 84,-0.1 -0.392 60.2 -88.5 -70.1 146.4 -26.7 -9.0 6.7 29 29 A P 0 0 86 0, 0.0 82,-0.0 0, 0.0 83,-0.0 -0.252 360.0 360.0 -57.7 142.9 -25.4 -9.2 3.0 30 30 A T 0 0 120 -3,-0.1 -3,-0.0 0, 0.0 0, 0.0 -0.490 360.0 360.0-113.4 360.0 -26.0 -5.9 1.2 31 ! 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 32 32 A P 0 0 35 0, 0.0 463,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 130.9 -23.2 -3.3 -3.8 33 33 A A > - 0 0 59 1,-0.1 3,-2.5 4,-0.1 462,-0.2 -0.404 360.0 -84.0 -75.4 148.8 -24.3 -1.1 -6.8 34 34 A L T 3 S+ 0 0 98 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.174 120.1 35.3 -45.3 136.2 -23.4 -1.9 -10.4 35 35 A G T 3 S+ 0 0 33 460,-0.4 21,-3.2 1,-0.3 2,-0.3 0.331 106.4 85.4 91.5 -10.5 -19.9 -0.5 -11.1 36 36 A T E < -F 55 0C 44 -3,-2.5 459,-0.5 19,-0.3 -1,-0.3 -0.845 61.9-148.8-117.9 162.7 -18.7 -1.3 -7.6 37 37 A F E -FG 54 494C 3 17,-2.6 17,-2.0 -2,-0.3 2,-0.4 -0.966 7.9-137.3-130.0 148.2 -17.2 -4.5 -6.0 38 38 A S E -FG 53 493C 5 455,-3.7 455,-2.5 -2,-0.3 2,-0.4 -0.805 17.8-163.3-100.5 143.5 -17.2 -6.0 -2.5 39 39 A R E -FG 52 492C 44 13,-3.2 13,-2.3 -2,-0.4 2,-0.5 -0.984 9.7-165.8-133.4 122.5 -14.1 -7.5 -1.0 40 40 A Y E -FG 51 491C 18 451,-2.7 451,-2.1 -2,-0.4 2,-0.4 -0.937 19.1-168.4-100.7 126.4 -13.8 -9.8 2.0 41 41 A E E +FG 50 490C 19 9,-1.9 9,-2.1 -2,-0.5 2,-0.4 -0.940 16.3 179.7-120.5 130.1 -10.3 -10.1 3.4 42 42 A S E - G 0 489C 0 447,-2.3 447,-1.8 -2,-0.4 2,-0.4 -0.996 13.7-174.1-123.1 134.9 -8.6 -12.4 5.9 43 43 A T E > - G 0 488C 6 4,-1.9 3,-2.4 -2,-0.4 445,-0.2 -0.943 38.7-125.9-126.3 148.0 -4.9 -12.1 6.8 44 44 A R T 3 S+ 0 0 95 443,-2.1 -30,-0.3 -2,-0.4 444,-0.1 0.835 111.1 66.2 -51.1 -31.9 -2.4 -14.1 8.8 45 45 A S T 3 S- 0 0 109 442,-0.3 -1,-0.3 -32,-0.1 -32,-0.1 0.496 130.6 -81.1 -78.7 -0.0 -1.8 -10.7 10.5 46 46 A G S < S+ 0 0 30 -3,-2.4 2,-0.2 1,-0.4 -2,-0.1 0.309 80.8 136.3 131.0 -11.0 -5.3 -10.7 12.0 47 47 A R - 0 0 117 1,-0.1 -4,-1.9 2,-0.0 2,-0.5 -0.500 34.6-162.1 -72.4 135.1 -7.9 -9.5 9.5 48 48 A R - 0 0 23 -6,-0.2 -6,-0.2 -2,-0.2 -44,-0.2 -0.866 61.7 -47.8-124.1 101.3 -11.0 -11.6 9.6 49 49 A M S S- 0 0 6 -2,-0.5 2,-0.2 1,-0.2 -7,-0.2 0.868 78.0-173.1 38.4 47.4 -13.4 -11.5 6.7 50 50 A E E -F 41 0C 96 -9,-2.1 -9,-1.9 1,-0.1 2,-0.5 -0.498 17.6-130.2 -65.4 134.3 -13.3 -7.6 6.7 51 51 A L E +F 40 0C 84 -2,-0.2 2,-0.3 -11,-0.2 -11,-0.2 -0.754 37.4 155.3 -90.6 128.0 -15.7 -6.0 4.3 52 52 A S E -F 39 0C 43 -13,-2.3 -13,-3.2 -2,-0.5 2,-0.3 -0.976 23.2-149.4-146.2 160.4 -14.5 -3.3 2.0 53 53 A M E +F 38 0C 91 -2,-0.3 -15,-0.2 -15,-0.2 -17,-0.0 -0.945 13.8 174.3-134.3 151.1 -15.6 -1.9 -1.4 54 54 A G E -F 37 0C 18 -17,-2.0 -17,-2.6 -2,-0.3 2,-0.2 -0.862 33.7 -92.7-146.2 173.7 -13.9 -0.3 -4.3 55 55 A P E -F 36 0C 79 0, 0.0 2,-0.7 0, 0.0 426,-0.4 -0.636 28.7-122.6 -94.8 152.3 -14.9 0.9 -7.8 56 56 A I - 0 0 19 -21,-3.2 424,-0.2 -2,-0.2 2,-0.1 -0.856 30.2-136.7 -92.5 118.6 -14.7 -1.1 -11.0 57 57 A Q B -H 479 0C 87 422,-2.5 422,-3.0 -2,-0.7 -22,-0.0 -0.430 5.9-148.7 -74.4 142.9 -12.5 0.7 -13.6 58 58 A A S S+ 0 0 84 420,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.679 81.7 38.9 -82.3 -18.0 -13.7 1.0 -17.2 59 59 A N - 0 0 92 420,-0.1 2,-0.3 2,-0.0 420,-0.1 -0.884 63.1-161.6-132.5 158.4 -10.1 1.0 -18.5 60 60 A H - 0 0 50 -2,-0.3 2,-0.4 418,-0.0 411,-0.0 -0.897 5.8-177.8-150.6 120.2 -6.8 -0.7 -17.7 61 61 A T + 0 0 135 -2,-0.3 2,-0.1 2,-0.0 -2,-0.0 -0.872 43.1 49.4-106.4 142.7 -3.2 0.2 -18.7 62 62 A G S S- 0 0 53 -2,-0.4 -2,-0.0 1,-0.1 0, 0.0 -0.441 70.9-100.9 123.0 171.5 -0.2 -1.9 -17.8 63 63 A T + 0 0 135 -2,-0.1 3,-0.1 2,-0.0 -1,-0.1 0.019 69.4 119.2-125.6 27.3 1.4 -5.3 -17.8 64 64 A G S S- 0 0 48 1,-0.2 406,-0.1 406,-0.0 407,-0.1 -0.320 81.3 -49.3 -80.1 173.9 1.0 -6.6 -14.3 65 65 A L - 0 0 10 404,-0.5 406,-1.8 -2,-0.1 2,-0.4 -0.140 59.8-172.8 -50.0 131.3 -1.0 -9.8 -13.5 66 66 A L E -i 471 0C 32 404,-0.2 373,-2.8 -3,-0.1 2,-0.6 -0.998 11.4-164.3-130.9 126.8 -4.4 -9.9 -15.1 67 67 A L E -iJ 472 438C 7 404,-2.7 406,-2.2 -2,-0.4 2,-0.5 -0.952 15.2-153.1-111.1 116.6 -7.0 -12.6 -14.5 68 68 A T E -iJ 473 437C 33 369,-3.0 369,-2.0 -2,-0.6 2,-0.2 -0.766 10.0-132.4 -98.0 128.0 -9.7 -12.6 -17.1 69 69 A L E - J 0 436C 3 404,-3.8 367,-0.2 -2,-0.5 3,-0.1 -0.542 10.3-157.3 -75.1 139.2 -13.2 -13.8 -16.3 70 70 A Q E > + J 0 435C 39 365,-3.1 3,-3.3 -2,-0.2 365,-1.2 -0.547 15.0 176.1-115.5 70.7 -14.7 -16.3 -18.8 71 71 A P E 3 S+ 0 0 24 0, 0.0 -1,-0.2 0, 0.0 379,-0.1 0.678 77.2 53.0 -48.5 -28.7 -18.5 -15.9 -18.2 72 72 A E E 3 S+ 0 0 125 -3,-0.1 2,-0.9 1,-0.1 -2,-0.0 0.431 82.9 89.7 -98.3 -1.7 -19.3 -18.2 -21.0 73 73 A Q E < - 0 0 88 -3,-3.3 362,-0.9 362,-0.1 2,-0.5 -0.834 66.9-164.1 -94.2 103.7 -17.1 -21.2 -20.0 74 74 A K E + J 0 434C 102 -2,-0.9 360,-0.2 360,-0.2 2,-0.1 -0.736 16.4 164.4 -98.4 126.3 -19.5 -23.2 -17.8 75 75 A F E - 0 0 64 358,-3.0 297,-0.1 -2,-0.5 -1,-0.1 -0.143 47.1 -21.8-116.2-145.2 -18.3 -25.9 -15.5 76 76 A Q E - 0 0 20 295,-0.2 357,-2.4 356,-0.1 -1,-0.3 -0.170 56.8-126.1 -64.3 155.6 -19.9 -27.7 -12.5 77 77 A K E - J 0 432C 131 355,-0.2 2,-0.5 297,-0.1 355,-0.2 -0.740 31.4-111.0 -92.0 153.5 -22.8 -26.4 -10.5 78 78 A V - 0 0 6 353,-3.0 352,-2.5 -2,-0.3 353,-0.2 -0.681 26.0-176.1 -96.4 128.7 -22.4 -26.2 -6.7 79 79 A K - 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