==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-JAN-02 1KXH . COMPND 2 MOLECULE: ALPHA-AMYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOALTEROMONAS HALOPLANKTIS; . AUTHOR N.AGHAJARI,R.HASER . 448 1 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16453.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 296 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.1 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 . 2 0.4 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 . 32 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 19.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.6 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 2 0 1 0 0 1 1 0 2 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 3 1 3 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 PARALLEL BRIDGES PER LADDER . 9 3 2 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 4 2 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 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 T 0 0 121 0, 0.0 2,-0.3 0, 0.0 351,-0.1 0.000 360.0 360.0 360.0 130.1 25.0 5.8 16.4 2 2 A P + 0 0 87 0, 0.0 27,-0.1 0, 0.0 3,-0.1 -0.539 360.0 152.0 -71.3 129.4 24.1 9.4 15.9 3 3 A T + 0 0 13 25,-0.4 2,-0.4 -2,-0.3 26,-0.1 0.467 50.6 58.4-135.1 -10.9 21.3 9.7 13.3 4 4 A T - 0 0 0 24,-0.4 26,-3.2 294,-0.1 27,-0.6 -0.970 53.2-167.0-132.8 143.0 19.2 12.8 14.2 5 5 A F E -ab 31 300A 0 294,-2.2 296,-2.7 -2,-0.4 2,-0.3 -0.699 12.1-140.2-120.5 172.5 19.9 16.5 14.7 6 6 A V E -ab 32 301A 0 25,-2.0 27,-3.0 294,-0.3 2,-0.7 -0.965 9.3-136.5-136.0 150.7 17.9 19.4 16.2 7 7 A H E -ab 33 302A 0 294,-2.3 2,-1.7 -2,-0.3 296,-1.2 -0.907 12.1-164.3-107.8 103.3 17.1 23.1 15.4 8 8 A L E > - b 0 303A 0 25,-1.3 3,-1.8 -2,-0.7 27,-0.5 -0.626 24.3-149.8 -87.5 76.8 17.3 25.1 18.6 9 9 A F T 3 - 0 0 1 -2,-1.7 25,-0.1 294,-1.1 -2,-0.0 -0.294 68.0 -12.6 -54.8 115.6 15.5 28.1 17.0 10 10 A E T 3 S+ 0 0 18 1,-0.2 2,-0.4 -2,-0.2 -1,-0.3 0.646 90.7 150.4 65.3 17.9 16.6 31.5 18.5 11 11 A W < - 0 0 2 -3,-1.8 24,-0.3 1,-0.1 -1,-0.2 -0.677 45.4-123.8 -80.5 133.1 18.4 29.9 21.4 12 12 A N > - 0 0 50 -2,-0.4 4,-2.1 1,-0.1 3,-0.3 -0.260 26.6-103.2 -72.0 164.3 21.4 32.0 22.6 13 13 A W H > S+ 0 0 1 48,-2.2 4,-2.0 1,-0.2 5,-0.1 0.821 118.8 53.3 -61.0 -34.1 24.9 30.6 22.8 14 14 A Q H > S+ 0 0 101 47,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.887 110.2 48.6 -68.6 -38.2 24.9 30.1 26.6 15 15 A D H > S+ 0 0 3 -3,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.903 111.4 49.0 -67.1 -42.1 21.6 28.1 26.4 16 16 A V H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.897 108.3 54.6 -65.3 -40.5 22.9 25.9 23.6 17 17 A A H X S+ 0 0 0 -4,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.911 112.1 42.6 -59.8 -44.7 26.1 25.1 25.4 18 18 A Q H X S+ 0 0 52 -4,-1.7 4,-2.8 2,-0.2 5,-0.3 0.843 111.5 55.1 -70.6 -35.9 24.3 23.9 28.6 19 19 A E H X>S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 5,-2.1 0.892 105.2 53.1 -65.8 -38.1 21.8 22.0 26.6 20 20 A a H <>S+ 0 0 0 -4,-2.2 5,-2.2 3,-0.2 -1,-0.2 0.909 115.4 41.2 -60.5 -44.2 24.6 20.1 24.8 21 21 A E H <5S+ 0 0 82 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.898 123.1 34.9 -73.1 -44.5 26.1 19.1 28.2 22 22 A Q H <5S- 0 0 109 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.806 136.9 -3.0 -84.9 -28.0 23.0 18.3 30.1 23 23 A Y T X5S+ 0 0 24 -4,-2.4 4,-2.7 -5,-0.3 -3,-0.2 0.745 116.9 56.1-129.5 -60.3 20.8 16.8 27.4 24 24 A L H >XS+ 0 0 0 -5,-2.1 5,-2.2 2,-0.2 4,-0.5 0.894 111.4 44.3 -51.5 -51.4 21.7 16.5 23.8 25 25 A G H >4 S- 0 0 63 268,-0.1 3,-1.6 1,-0.1 4,-0.3 -0.351 73.0-128.2 -66.0 144.2 11.4 40.2 15.0 46 46 A W G > S+ 0 0 9 266,-1.4 3,-1.2 1,-0.3 -1,-0.1 0.842 105.4 64.2 -60.4 -34.0 12.9 36.6 14.5 47 47 A W G > S+ 0 0 74 265,-0.4 3,-1.4 1,-0.2 -1,-0.3 0.445 74.0 86.8 -72.1 -0.6 13.5 37.4 10.8 48 48 A T G X S+ 0 0 1 -3,-1.6 3,-1.7 1,-0.3 -7,-0.6 0.828 77.9 70.8 -67.1 -25.1 16.0 40.1 11.5 49 49 A R G < S+ 0 0 2 -3,-1.2 -1,-0.3 -4,-0.3 -11,-0.2 0.662 90.3 60.3 -63.0 -17.9 18.6 37.3 11.6 50 50 A Y G < S+ 0 0 25 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.201 89.2 75.0 -98.5 16.8 18.1 36.8 7.8 51 51 A Q S < S- 0 0 29 -3,-1.7 -10,-1.7 -10,-0.1 -1,-0.2 -0.826 74.0-159.9-128.5 86.4 19.3 40.4 6.9 52 52 A P B -I 40 0B 0 0, 0.0 39,-2.3 0, 0.0 -12,-0.3 -0.296 23.4-179.6 -68.3 152.2 23.1 40.5 7.3 53 53 A V S S- 0 0 0 -14,-2.0 57,-0.4 1,-0.6 2,-0.3 0.567 73.3 -24.9-119.4 -33.1 25.2 43.6 7.7 54 54 A S - 0 0 2 -15,-1.0 -1,-0.6 2,-0.2 -15,-0.2 -0.924 64.2 -99.5-165.0-178.6 28.6 41.9 7.9 55 55 A Y S S+ 0 0 33 -2,-0.3 2,-0.3 -17,-0.2 -15,-0.0 0.123 73.1 126.5-103.2 20.0 30.2 38.6 8.8 56 56 A E - 0 0 102 2,-0.1 2,-1.9 1,-0.1 -17,-1.7 -0.603 68.7-120.5 -77.5 138.3 31.3 39.6 12.3 57 57 A L S S+ 0 0 10 -2,-0.3 2,-0.5 -19,-0.2 10,-0.2 -0.353 74.1 116.3 -80.7 60.3 30.1 37.2 14.9 58 58 A Q + 0 0 78 -2,-1.9 -18,-0.4 5,-0.2 2,-0.2 -0.953 40.1 132.1-129.1 105.9 28.1 39.7 17.0 59 59 A S B > S-K 62 0D 10 3,-2.4 3,-1.5 -2,-0.5 -20,-0.1 -0.807 71.8 -76.1-143.8-175.1 24.4 38.9 17.0 60 60 A R T 3 S+ 0 0 82 1,-0.3 3,-0.1 -2,-0.2 -48,-0.1 0.757 124.1 59.4 -60.1 -26.3 21.3 38.4 19.1 61 61 A G T 3 S- 0 0 6 1,-0.3 -48,-2.2 -25,-0.3 -47,-0.4 0.697 121.4 -83.4 -77.6 -18.8 22.6 35.0 20.2 62 62 A G B < -K 59 0D 13 -3,-1.5 -3,-2.4 -50,-0.2 -1,-0.3 -0.895 52.6 -56.9 144.5-173.2 25.8 36.5 21.8 63 63 A N > - 0 0 59 -2,-0.3 4,-2.2 -5,-0.2 -5,-0.2 -0.404 56.3 -90.8 -96.8 177.4 29.3 37.7 20.9 64 64 A R H > S+ 0 0 117 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.865 123.5 52.1 -55.5 -44.2 32.2 35.9 19.3 65 65 A A H > S+ 0 0 68 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.925 111.5 47.4 -61.3 -43.3 33.7 34.7 22.6 66 66 A Q H > S+ 0 0 64 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.885 110.2 52.8 -65.5 -37.3 30.4 33.2 23.6 67 67 A F H X S+ 0 0 0 -4,-2.2 4,-1.8 -10,-0.2 -2,-0.2 0.939 110.5 47.2 -63.2 -46.1 29.9 31.6 20.2 68 68 A I H X S+ 0 0 53 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.903 108.9 54.5 -63.0 -41.2 33.4 29.9 20.4 69 69 A D H X S+ 0 0 70 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.941 107.3 52.0 -57.1 -47.3 32.7 28.7 24.0 70 70 A M H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 5,-0.3 0.867 107.7 49.8 -57.7 -44.5 29.5 27.0 22.7 71 71 A V H X S+ 0 0 4 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.907 114.1 46.4 -63.9 -40.1 31.3 25.1 19.9 72 72 A N H X S+ 0 0 91 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.975 114.3 45.3 -65.1 -56.2 33.9 23.8 22.3 73 73 A R H X S+ 0 0 60 -4,-2.8 4,-1.2 1,-0.2 -2,-0.2 0.907 116.5 46.0 -55.0 -44.8 31.5 22.8 25.1 74 74 A a H <>S+ 0 0 0 -4,-2.3 5,-2.6 -5,-0.2 3,-0.5 0.925 111.1 52.6 -65.5 -42.8 29.1 21.1 22.5 75 75 A S H ><5S+ 0 0 62 -4,-2.2 3,-1.4 -5,-0.3 -1,-0.2 0.898 107.0 52.6 -59.6 -41.2 32.0 19.4 20.8 76 76 A A H 3<5S+ 0 0 92 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.791 107.4 52.8 -65.8 -28.8 33.2 18.0 24.2 77 77 A A T 3<5S- 0 0 32 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.414 123.9-104.5 -86.0 -0.1 29.7 16.6 24.8 78 78 A G T < 5S+ 0 0 57 -3,-1.4 2,-0.5 -4,-0.3 -3,-0.2 0.680 80.6 125.8 85.4 21.9 29.8 14.8 21.4 79 79 A V < - 0 0 1 -5,-2.6 -48,-0.2 -6,-0.1 -1,-0.2 -0.954 48.2-142.7-120.7 125.6 27.4 17.2 19.6 80 80 A D E -c 31 0A 53 -50,-2.2 -48,-2.3 -2,-0.5 2,-0.4 -0.314 10.8-131.9 -79.4 162.5 28.2 19.1 16.3 81 81 A I E -c 32 0A 3 86,-0.3 89,-1.5 -50,-0.2 88,-1.3 -0.950 14.0-166.0-118.7 132.0 27.2 22.6 15.3 82 82 A Y E -cd 33 170A 7 -50,-2.6 -48,-2.3 -2,-0.4 2,-0.5 -0.990 15.0-145.5-116.2 125.0 25.6 23.5 12.0 83 83 A V E -cd 34 171A 0 87,-2.7 89,-2.4 -2,-0.5 2,-0.8 -0.819 12.4-129.7 -99.3 128.3 25.5 27.2 11.1 84 84 A D E - d 0 172A 0 -50,-1.0 2,-0.5 -2,-0.5 89,-0.2 -0.653 35.5-160.0 -72.6 110.9 22.6 28.7 9.1 85 85 A T E - d 0 173A 0 87,-3.4 89,-2.5 -2,-0.8 2,-0.9 -0.866 15.8-144.1-105.9 129.9 24.6 30.5 6.4 86 86 A L E + d 0 174A 4 -2,-0.5 89,-0.1 87,-0.2 87,-0.1 -0.772 33.5 155.8 -92.3 102.9 23.2 33.4 4.2 87 87 A I + 0 0 3 -2,-0.9 -1,-0.2 87,-0.6 88,-0.1 0.535 63.1 55.4-104.6 -7.7 24.6 33.0 0.7 88 88 A N S S- 0 0 1 86,-0.3 57,-1.8 1,-0.1 2,-0.3 0.828 106.3 -6.6 -99.1 -28.8 22.0 34.8 -1.3 89 89 A H E -L 144 0E 3 55,-0.2 2,-0.2 -39,-0.1 55,-0.2 -0.909 47.4-125.5-157.0 179.3 21.6 38.3 -0.0 90 90 A M E -L 143 0E 0 53,-1.8 53,-0.8 -2,-0.3 -37,-0.2 -0.695 55.9 -58.7-125.7 175.8 22.3 41.2 2.4 91 91 A A - 0 0 2 -39,-2.3 52,-0.5 -2,-0.2 2,-0.2 -0.054 52.6-114.7 -57.7 156.4 19.8 43.4 4.4 92 92 A A S S- 0 0 32 50,-0.2 2,-0.1 48,-0.1 50,-0.1 -0.629 71.4 -14.8 -93.0 150.7 17.2 45.5 2.8 93 93 A G S S- 0 0 57 48,-0.4 13,-0.6 -2,-0.2 12,-0.4 -0.349 97.7 -53.0 66.6-131.0 17.2 49.3 2.9 94 94 A S + 0 0 89 10,-0.2 2,-0.3 -2,-0.1 10,-0.3 -0.982 69.2 95.7-148.0 158.1 19.4 51.1 5.4 95 95 A G E -M 103 0F 32 8,-2.2 8,-2.0 -2,-0.3 2,-0.3 -0.967 61.4 -52.1 163.7-146.0 20.2 51.2 9.2 96 96 A T E -M 102 0F 69 -2,-0.3 -54,-1.3 6,-0.2 6,-0.2 -0.934 40.9-134.5-130.9 152.9 22.6 49.8 11.8 97 97 A G B > -J 41 0C 4 4,-2.7 3,-1.8 -2,-0.3 -56,-0.2 -0.536 32.0 -98.1-103.7 174.3 23.7 46.3 12.7 98 98 A T T 3 S+ 0 0 43 -58,-2.0 -57,-0.1 1,-0.3 -39,-0.1 0.576 122.9 48.8 -67.9 -10.8 24.2 44.4 15.9 99 99 A A T 3 S- 0 0 36 2,-0.1 -1,-0.3 -59,-0.1 -40,-0.1 0.252 125.5 -96.8-109.3 6.3 27.9 45.1 16.0 100 100 A G S < S+ 0 0 53 -3,-1.8 2,-0.1 1,-0.3 -2,-0.1 0.269 78.0 138.2 99.4 -11.6 27.5 48.9 15.4 101 101 A N - 0 0 46 -5,-0.1 -4,-2.7 1,-0.0 -1,-0.3 -0.417 40.3-147.8 -71.6 137.7 28.1 48.9 11.6 102 102 A S E +M 96 0F 87 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.673 18.5 177.0-102.1 161.4 25.8 51.1 9.5 103 103 A F E +M 95 0F 18 -8,-2.0 -8,-2.2 -2,-0.2 2,-0.2 -0.970 5.8 157.3-154.8 164.1 24.7 50.4 6.0 104 104 A G B > +N 107 0G 12 3,-1.9 3,-0.8 -2,-0.3 -10,-0.2 -0.844 56.2 25.4 173.2 150.9 22.5 51.8 3.3 105 105 A N T 3 S- 0 0 147 -12,-0.4 -11,-0.1 1,-0.3 3,-0.1 0.918 130.1 -53.6 50.3 51.3 21.7 52.0 -0.5 106 106 A K T 3 S+ 0 0 41 -13,-0.6 2,-0.5 1,-0.2 -1,-0.3 0.791 110.8 128.2 55.1 31.5 23.4 48.5 -1.0 107 107 A S B < +N 104 0G 61 -3,-0.8 -3,-1.9 5,-0.1 5,-0.2 -0.969 29.3 162.1-123.2 115.0 26.5 49.8 0.7 108 108 A F - 0 0 16 3,-2.9 3,-0.3 -2,-0.5 -5,-0.1 -0.737 54.7 -93.9-124.8 171.8 27.9 47.6 3.5 109 109 A P S S+ 0 0 63 0, 0.0 -55,-0.1 0, 0.0 3,-0.1 0.833 125.8 22.8 -57.7 -32.3 31.2 47.2 5.4 110 110 A I S S+ 0 0 47 -57,-0.4 2,-0.3 1,-0.1 -56,-0.1 0.391 121.3 54.1-117.5 1.4 32.3 44.4 3.0 111 111 A Y - 0 0 5 -3,-0.3 -3,-2.9 34,-0.0 -1,-0.1 -1.000 58.6-156.9-141.1 143.1 30.2 45.0 -0.2 112 112 A S > - 0 0 42 -2,-0.3 3,-2.3 -5,-0.2 4,-0.1 -0.602 43.9 -94.3-107.4 169.6 29.6 48.0 -2.5 113 113 A P G > S+ 0 0 55 0, 0.0 3,-1.3 0, 0.0 -6,-0.1 0.834 123.3 62.7 -55.0 -31.9 26.6 48.5 -4.8 114 114 A Q G 3 S+ 0 0 150 1,-0.3 4,-0.1 4,-0.0 -8,-0.0 0.510 89.0 68.7 -72.7 -5.1 28.6 46.9 -7.6 115 115 A D G < S+ 0 0 27 -3,-2.3 31,-2.8 -9,-0.2 2,-0.3 0.374 94.6 69.8 -93.9 5.1 28.7 43.6 -5.8 116 116 A F B < S-O 145 0H 13 -3,-1.3 29,-0.2 29,-0.3 2,-0.1 -0.775 89.4-102.7-117.5 162.1 25.0 43.0 -6.2 117 117 A H - 0 0 26 27,-2.8 27,-0.3 -2,-0.3 3,-0.1 -0.471 55.2 -85.0 -76.7 156.8 22.7 42.3 -9.2 118 118 A E - 0 0 85 -2,-0.1 -1,-0.1 1,-0.1 -4,-0.0 -0.393 61.5 -92.1 -62.5 138.3 20.8 45.2 -10.6 119 119 A S + 0 0 77 18,-0.1 2,-0.3 -3,-0.1 -1,-0.1 -0.262 62.2 142.5 -60.1 135.2 17.6 45.6 -8.6 120 120 A b - 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