==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-MAR-12 4E88 . COMPND 2 MOLECULE: DE NOVO DESIGNED CYSTEINE ESTERASE ECH13; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR A.KUZIN,M.SU,J.SEETHARAMAN,X.XIAO,S.SAHDEV,C.CICCOSANTI,F.RI . 195 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10444.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 129 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 0 0.0 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-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 . 18 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 28.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 2 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 3 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 0 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 3 A G 0 0 114 0, 0.0 2,-0.2 0, 0.0 90,-0.1 0.000 360.0 360.0 360.0 172.5 2.8 -9.8 -29.8 2 4 A R - 0 0 179 1,-0.1 2,-0.2 89,-0.0 3,-0.0 -0.421 360.0-122.8 -67.3 132.8 5.6 -11.4 -28.0 3 5 A A - 0 0 26 -2,-0.2 2,-0.5 1,-0.1 89,-0.2 -0.470 19.6-115.7 -75.7 145.3 4.7 -14.7 -26.3 4 6 A L E -a 92 0A 9 87,-2.9 89,-3.0 -2,-0.2 2,-0.6 -0.707 32.1-147.4 -76.4 125.1 5.2 -15.2 -22.5 5 7 A R E -a 93 0A 70 -2,-0.5 134,-2.1 87,-0.2 135,-1.6 -0.879 16.8-174.2-103.8 120.8 7.8 -17.9 -22.2 6 8 A V E -ab 94 140A 0 87,-2.5 89,-2.5 -2,-0.6 2,-0.5 -0.946 11.2-154.9-117.6 125.7 7.4 -20.2 -19.1 7 9 A L E -ab 95 141A 0 133,-3.3 135,-3.0 -2,-0.5 2,-0.5 -0.856 11.9-172.8 -95.8 132.0 9.9 -22.8 -18.1 8 10 A V E -ab 96 142A 0 87,-2.6 89,-1.4 -2,-0.5 2,-0.4 -0.982 15.2-143.9-126.1 121.0 8.6 -25.7 -16.0 9 11 A D - 0 0 2 133,-2.6 5,-0.2 -2,-0.5 89,-0.2 -0.708 8.0-145.7 -82.0 132.5 10.9 -28.4 -14.5 10 12 A X S >>>S+ 0 0 1 -2,-0.4 4,-2.8 3,-0.2 5,-2.6 0.867 71.3 93.7 -56.6 -44.4 9.3 -31.9 -14.5 11 13 A D B 345S-f 15 0B 9 1,-0.3 133,-0.5 2,-0.2 5,-0.1 -0.379 109.2 -13.1 -68.9 116.8 10.9 -33.0 -11.2 12 14 A G T 345S+ 0 0 7 3,-2.4 -1,-0.3 -2,-0.3 4,-0.1 0.550 134.8 65.7 74.2 4.5 8.7 -32.5 -8.2 13 15 A V T <45S+ 0 0 0 -3,-1.5 -2,-0.2 2,-0.3 -3,-0.2 0.646 121.6 4.0-121.8 -44.1 6.4 -30.2 -10.3 14 16 A L T <5S+ 0 0 0 -4,-2.8 62,-2.5 1,-0.3 2,-0.4 0.705 131.4 46.3-108.8 -37.7 4.9 -32.5 -12.9 15 17 A A B + 0 0 40 58,-3.4 4,-1.9 -2,-0.4 58,-0.4 -0.510 41.9 160.7 -83.4 79.4 6.3 -37.2 -8.2 17 19 A V H > S+ 0 0 29 -2,-1.9 4,-2.7 2,-0.2 -1,-0.2 0.903 72.2 51.0 -63.3 -45.2 10.0 -37.9 -7.8 18 20 A E H > S+ 0 0 19 -3,-0.2 4,-2.4 2,-0.2 5,-0.2 0.915 111.4 46.1 -65.3 -46.0 9.9 -37.9 -4.0 19 21 A G H > S+ 0 0 9 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.904 114.2 49.7 -61.9 -42.2 6.9 -40.3 -3.7 20 22 A G H X S+ 0 0 1 -4,-1.9 4,-2.4 2,-0.2 5,-0.3 0.922 110.6 48.6 -63.2 -46.3 8.5 -42.6 -6.2 21 23 A L H X S+ 0 0 11 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.951 115.1 45.1 -57.8 -49.5 11.9 -42.6 -4.5 22 24 A L H X S+ 0 0 28 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.928 114.3 48.1 -62.3 -45.5 10.3 -43.3 -1.1 23 25 A R H X S+ 0 0 121 -4,-2.6 4,-1.5 1,-0.2 -1,-0.2 0.911 117.5 39.9 -63.0 -46.5 8.0 -46.0 -2.4 24 26 A K H X S+ 0 0 64 -4,-2.4 4,-2.3 -5,-0.2 5,-0.2 0.840 112.4 55.8 -76.5 -33.4 10.7 -47.9 -4.3 25 27 A F H X S+ 0 0 0 -4,-2.6 4,-2.8 -5,-0.3 -2,-0.2 0.951 109.8 47.0 -58.4 -48.2 13.3 -47.5 -1.6 26 28 A R H < S+ 0 0 133 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.869 113.0 48.0 -66.1 -36.7 11.0 -49.1 0.9 27 29 A A H < S+ 0 0 82 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.888 118.4 39.6 -72.2 -37.6 10.1 -52.0 -1.4 28 30 A R H < S+ 0 0 136 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.834 128.8 29.9 -81.6 -33.2 13.7 -52.8 -2.3 29 31 A F >< + 0 0 30 -4,-2.8 3,-1.8 -5,-0.2 -1,-0.2 -0.538 69.4 159.5-124.1 65.5 15.3 -52.2 1.1 30 32 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.697 72.8 55.1 -65.4 -19.3 12.4 -53.1 3.5 31 33 A D T 3 S+ 0 0 150 -3,-0.1 -5,-0.1 2,-0.1 -2,-0.0 0.218 94.6 84.8 -99.9 13.4 14.8 -53.7 6.5 32 34 A Q S < S- 0 0 60 -3,-1.8 -3,-0.1 -6,-0.1 2,-0.1 -0.822 82.7-108.3-108.7 154.2 16.4 -50.2 6.3 33 35 A P - 0 0 43 0, 0.0 2,-0.3 0, 0.0 20,-0.1 -0.373 39.7-166.4 -71.3 160.9 15.2 -46.9 7.9 34 36 A F - 0 0 73 -2,-0.1 2,-0.7 18,-0.1 -12,-0.0 -0.843 24.5-102.0-142.2 176.3 13.8 -44.3 5.4 35 37 A I - 0 0 11 -2,-0.3 5,-0.1 3,-0.0 14,-0.1 -0.916 29.5-141.0-111.0 110.1 12.9 -40.6 5.3 36 38 A A >> - 0 0 36 -2,-0.7 3,-1.8 1,-0.1 4,-0.6 -0.412 28.2-113.7 -61.5 146.6 9.2 -39.9 5.5 37 39 A L G >4 S+ 0 0 57 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.867 116.5 60.7 -54.3 -37.8 8.3 -37.0 3.1 38 40 A E G 34 S+ 0 0 104 1,-0.3 -1,-0.3 128,-0.0 -2,-0.0 0.787 105.5 49.3 -61.4 -24.0 7.4 -34.8 6.0 39 41 A D G <4 S+ 0 0 94 -3,-1.8 -1,-0.3 2,-0.0 -2,-0.2 0.516 84.3 115.2 -94.1 -4.8 11.0 -35.2 7.2 40 42 A R << + 0 0 1 -3,-1.5 2,-0.3 -4,-0.6 3,-0.1 -0.431 39.1 175.9 -65.8 136.0 12.6 -34.4 3.9 41 43 A R + 0 0 99 1,-0.3 126,-0.2 -2,-0.1 125,-0.1 -0.981 47.1 16.2-141.8 132.9 14.7 -31.2 3.9 42 44 A G S S- 0 0 41 124,-2.0 -1,-0.3 -2,-0.3 6,-0.1 0.395 83.5 -96.6 80.2 142.5 16.8 -29.9 1.0 43 45 A Y S S+ 0 0 81 1,-0.1 2,-1.5 -3,-0.1 -1,-0.1 0.775 103.3 89.1 -65.7 -25.0 16.6 -31.0 -2.6 44 46 A K > + 0 0 93 1,-0.2 4,-1.3 122,-0.1 -1,-0.1 -0.558 51.3 172.3 -77.8 88.2 19.5 -33.4 -2.3 45 47 A A H > S+ 0 0 8 -2,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.894 73.7 53.4 -63.9 -42.5 17.6 -36.6 -1.1 46 48 A X H > S+ 0 0 35 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.934 106.1 54.2 -65.0 -43.8 20.5 -39.0 -1.3 47 49 A E H > S+ 0 0 87 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.870 107.7 49.8 -55.9 -38.5 22.6 -36.7 0.9 48 50 A Q H X S+ 0 0 30 -4,-1.3 4,-1.7 2,-0.2 -1,-0.2 0.912 109.1 51.5 -69.2 -38.3 19.9 -36.7 3.6 49 51 A Y H X S+ 0 0 3 -4,-2.1 4,-2.3 1,-0.2 7,-0.3 0.917 106.6 55.5 -59.8 -42.7 19.7 -40.5 3.4 50 52 A G H < S+ 0 0 27 -4,-2.5 -1,-0.2 6,-0.3 -2,-0.2 0.844 107.0 49.4 -56.5 -37.7 23.5 -40.5 3.9 51 53 A R H < S+ 0 0 163 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.824 107.8 55.1 -72.0 -30.0 23.0 -38.5 7.1 52 54 A L H < S- 0 0 78 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.951 132.2 -12.5 -65.8 -48.7 20.4 -40.9 8.3 53 55 A R S >< S- 0 0 109 -4,-2.3 3,-2.2 -5,-0.1 4,-0.4 -0.945 78.9-101.4-156.9 131.4 22.7 -44.0 8.0 54 56 A P T 3 S+ 0 0 122 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.323 109.9 24.4 -55.0 126.6 26.1 -44.4 6.3 55 57 A G T 3> S+ 0 0 33 -2,-0.1 4,-1.4 -5,-0.0 3,-0.2 0.093 93.2 99.2 104.5 -23.1 25.6 -46.2 2.9 56 58 A L H <> S+ 0 0 3 -3,-2.2 4,-2.7 -7,-0.3 -6,-0.3 0.741 73.6 63.1 -73.2 -23.2 22.0 -45.1 2.4 57 59 A S H > S+ 0 0 14 -4,-0.4 4,-2.2 -8,-0.2 -1,-0.2 0.934 105.8 47.3 -61.1 -43.2 22.9 -42.3 0.0 58 60 A E H > S+ 0 0 118 -3,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.860 112.9 47.7 -65.8 -40.5 24.3 -44.9 -2.3 59 61 A K H X S+ 0 0 79 -4,-1.4 4,-1.7 2,-0.2 -2,-0.2 0.918 111.8 49.4 -68.8 -44.4 21.2 -47.1 -2.0 60 62 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.898 112.1 49.4 -59.6 -42.0 18.8 -44.1 -2.6 61 63 A R H X S+ 0 0 94 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.880 106.0 56.3 -64.9 -36.7 20.9 -43.1 -5.6 62 64 A S H X S+ 0 0 28 -4,-1.8 4,-0.7 1,-0.2 -1,-0.2 0.859 104.5 54.3 -67.0 -32.2 20.7 -46.7 -6.9 63 65 A I H >< S+ 0 0 6 -4,-1.7 3,-1.0 1,-0.2 -1,-0.2 0.958 110.8 44.1 -59.3 -51.1 16.9 -46.4 -6.8 64 66 A A H 3< S+ 0 0 14 -4,-1.8 6,-0.2 1,-0.3 -2,-0.2 0.768 112.8 52.8 -70.0 -23.3 16.9 -43.3 -8.9 65 67 A E H 3< S+ 0 0 95 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.562 87.2 108.7 -86.0 -11.7 19.4 -44.8 -11.3 66 68 A S S X< S- 0 0 48 -3,-1.0 3,-1.7 -4,-0.7 4,-0.4 -0.351 82.9 -93.2 -69.5 147.6 17.4 -47.9 -11.9 67 69 A K T 3 S+ 0 0 133 1,-0.2 -1,-0.1 2,-0.1 -2,-0.1 -0.277 110.0 17.0 -54.5 141.4 15.6 -48.6 -15.2 68 70 A N T 3> S+ 0 0 55 38,-0.1 4,-1.7 -3,-0.1 -1,-0.2 0.452 87.5 116.3 71.6 4.4 12.0 -47.4 -15.1 69 71 A F T <4 S+ 0 0 4 -3,-1.7 4,-0.3 2,-0.2 -2,-0.1 0.979 86.5 32.7 -63.8 -53.8 12.4 -45.1 -12.1 70 72 A F T >4 S+ 0 0 7 -4,-0.4 3,-1.0 -6,-0.2 -1,-0.2 0.894 117.6 54.5 -69.0 -40.3 11.6 -42.0 -14.1 71 73 A F T 34 S+ 0 0 64 1,-0.2 -1,-0.2 35,-0.1 -2,-0.2 0.846 109.4 47.0 -65.5 -34.3 9.2 -43.5 -16.5 72 74 A E T 3< S+ 0 0 99 -4,-1.7 -1,-0.2 2,-0.1 -2,-0.2 0.400 81.1 126.4 -92.1 3.1 6.9 -45.0 -13.8 73 75 A L < - 0 0 3 -3,-1.0 -56,-0.1 -4,-0.3 -3,-0.0 -0.326 62.2-121.5 -56.6 139.4 6.8 -41.7 -11.7 74 76 A E - 0 0 103 -58,-0.4 -58,-3.4 1,-0.1 -54,-0.1 -0.629 25.7-108.8 -84.2 143.4 3.2 -40.7 -11.0 75 77 A P B -G 15 0B 41 0, 0.0 -60,-0.3 0, 0.0 3,-0.1 -0.445 37.2-110.4 -66.6 144.1 2.0 -37.2 -12.2 76 78 A L >> - 0 0 33 -62,-2.5 3,-1.9 1,-0.1 4,-0.5 -0.407 50.6 -75.6 -71.4 154.2 1.5 -34.7 -9.4 77 79 A P T 34 S- 0 0 109 0, 0.0 105,-0.5 0, 0.0 -1,-0.1 -0.279 114.1 -5.2 -54.7 128.4 -2.2 -33.8 -8.7 78 80 A G T 3> S+ 0 0 41 -3,-0.1 4,-1.9 1,-0.1 5,-0.2 0.436 101.2 117.6 69.3 0.5 -3.5 -31.4 -11.3 79 81 A A H <> S+ 0 0 0 -3,-1.9 4,-2.4 2,-0.2 5,-0.3 0.942 73.2 42.7 -65.7 -54.3 -0.1 -31.1 -13.0 80 82 A V H X S+ 0 0 29 -4,-0.5 4,-2.2 1,-0.2 5,-0.2 0.920 116.9 48.3 -60.8 -45.4 -1.0 -32.5 -16.4 81 83 A E H > S+ 0 0 149 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.887 112.9 47.7 -63.6 -40.3 -4.3 -30.6 -16.6 82 84 A A H X S+ 0 0 5 -4,-1.9 4,-3.4 2,-0.2 -2,-0.2 0.937 113.4 45.8 -68.2 -45.3 -2.7 -27.3 -15.6 83 85 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.898 111.5 52.6 -70.1 -36.3 0.2 -27.5 -18.0 84 86 A K H X S+ 0 0 106 -4,-2.2 4,-0.8 -5,-0.3 -1,-0.2 0.928 114.1 43.5 -60.5 -44.5 -2.0 -28.5 -20.9 85 87 A E H >X S+ 0 0 73 -4,-2.0 3,-1.0 -5,-0.2 4,-0.9 0.949 112.5 52.9 -64.7 -46.5 -4.2 -25.5 -20.2 86 88 A X H >< S+ 0 0 0 -4,-3.4 3,-1.1 1,-0.3 -2,-0.2 0.920 109.0 48.8 -53.2 -47.8 -1.2 -23.3 -19.7 87 89 A A H 3< S+ 0 0 37 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.694 108.2 56.4 -67.8 -18.2 0.2 -24.3 -23.1 88 90 A S H << S+ 0 0 88 -3,-1.0 -1,-0.2 -4,-0.8 -2,-0.2 0.595 83.7 104.4 -90.7 -12.5 -3.2 -23.7 -24.7 89 91 A L S X< S- 0 0 48 -3,-1.1 3,-0.8 -4,-0.9 2,-0.1 -0.359 81.0-104.4 -66.8 147.9 -3.4 -20.1 -23.5 90 92 A Q T 3 S+ 0 0 167 1,-0.2 -86,-0.1 -87,-0.0 -1,-0.1 -0.377 102.0 18.2 -71.0 154.4 -2.7 -17.4 -26.2 91 93 A N T 3 S+ 0 0 94 1,-0.1 -87,-2.9 -88,-0.1 2,-0.4 0.830 101.9 115.0 51.5 38.1 0.6 -15.6 -26.1 92 94 A T E < -a 4 0A 8 -3,-0.8 2,-0.5 -89,-0.2 -87,-0.2 -0.961 42.6-174.4-140.6 120.0 2.1 -18.4 -23.9 93 95 A D E -a 5 0A 72 -89,-3.0 -87,-2.5 -2,-0.4 2,-0.5 -0.973 12.6-159.2-112.0 122.8 4.9 -20.8 -24.9 94 96 A V E -a 6 0A 5 -2,-0.5 2,-0.4 -89,-0.2 -87,-0.2 -0.882 8.9-175.9-104.8 128.3 5.7 -23.5 -22.4 95 97 A F E -a 7 0A 52 -89,-2.5 -87,-2.6 -2,-0.5 2,-0.7 -0.967 23.7-135.5-116.7 137.3 9.0 -25.4 -22.3 96 98 A I E -ac 8 127A 0 30,-1.7 32,-3.3 -2,-0.4 2,-0.6 -0.847 27.0-173.7 -88.7 116.8 9.8 -28.3 -20.0 97 99 A C E + c 0 128A 0 -89,-1.4 2,-0.3 -2,-0.7 32,-0.2 -0.950 18.9 147.5-122.2 111.4 13.3 -27.5 -18.7 98 100 A T E - 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