==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-OCT-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 20-SEP-13 2MDZ . COMPND 2 MOLECULE: UNCHARACTERIZED PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PARACOCCUS DENITRIFICANS; . AUTHOR P.SERRANO,M.GERALT,K.WUTHRICH,E.MORALES-RIOS,M.ZARCO-ZAVALA, . 104 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8547.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 68 65.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 1 1.0 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 . 3 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 20.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 40.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 1 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 0 241 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -22.1 29.0 4.5 -16.7 2 2 A T - 0 0 128 1,-0.1 2,-1.5 2,-0.1 0, 0.0 -0.397 360.0-122.8 -78.6 148.8 25.4 5.4 -15.9 3 3 A T S S+ 0 0 144 -2,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.676 76.4 88.4 -83.0 78.6 24.0 8.8 -14.8 4 4 A F + 0 0 178 -2,-1.5 2,-0.2 0, 0.0 -2,-0.1 -0.902 32.2 162.0-160.8 162.1 22.4 7.8 -11.5 5 5 A D + 0 0 127 -2,-0.3 -2,-0.0 2,-0.0 0, 0.0 -0.683 4.6 169.4-169.6 122.5 23.1 7.4 -7.8 6 6 A D + 0 0 128 -2,-0.2 0, 0.0 3,-0.0 0, 0.0 0.638 23.0 167.5-119.5 -22.0 20.1 7.2 -5.4 7 7 A R - 0 0 180 2,-0.0 2,-0.1 0, 0.0 -2,-0.0 0.077 46.9 -18.5 59.7-164.6 21.8 6.1 -2.1 8 8 A E S S- 0 0 129 1,-0.1 2,-0.2 2,-0.0 0, 0.0 -0.304 74.7-108.6 -60.5 164.5 20.3 6.2 1.4 9 9 A R - 0 0 161 95,-0.1 2,-0.1 -2,-0.1 -1,-0.1 -0.666 25.8-168.5 -91.4 163.5 17.3 8.3 2.1 10 10 A A + 0 0 44 -2,-0.2 4,-0.1 2,-0.0 11,-0.1 -0.612 10.3 173.8-153.4 75.4 17.5 11.5 4.2 11 11 A H >> + 0 0 63 -2,-0.1 4,-0.7 2,-0.1 3,-0.7 0.190 17.4 160.3 -75.9 14.6 13.9 12.9 5.1 12 12 A E T 34 S- 0 0 152 1,-0.3 -2,-0.0 2,-0.2 2,-0.0 -0.188 84.8 -33.8 -45.9 106.6 15.3 15.7 7.5 13 13 A A T >4 S+ 0 0 93 1,-0.1 3,-1.9 2,-0.1 -1,-0.3 0.269 109.6 124.5 54.6 -5.3 12.3 18.2 7.6 14 14 A K G X> + 0 0 59 -3,-0.7 3,-1.8 1,-0.3 4,-0.8 0.679 49.3 78.0 -58.0 -27.0 11.6 17.1 4.0 15 15 A F G 3< S+ 0 0 51 -4,-0.7 -1,-0.3 1,-0.3 -3,-0.1 0.569 103.1 38.0 -63.7 -9.4 8.0 16.1 4.7 16 16 A A G <4 S+ 0 0 88 -3,-1.9 -1,-0.3 6,-0.0 -2,-0.2 -0.190 128.6 28.0-132.9 39.1 7.0 19.8 4.7 17 17 A H T <4 S+ 0 0 181 -3,-1.8 -2,-0.1 1,-0.4 -3,-0.1 0.114 105.7 63.0-146.4 -65.1 9.2 21.1 1.9 18 18 A D < - 0 0 58 -4,-0.8 -1,-0.4 1,-0.1 4,-0.1 -0.083 54.6-155.2 -67.0 158.0 10.0 18.5 -0.8 19 19 A A S >> S+ 0 0 67 3,-0.1 4,-3.0 2,-0.1 3,-0.9 0.859 86.0 60.3 -89.0 -57.7 7.6 16.6 -3.1 20 20 A E H 3> S+ 0 0 171 1,-0.3 4,-0.9 2,-0.2 -6,-0.0 0.798 113.2 33.3 -49.6 -51.0 9.6 13.4 -3.8 21 21 A L H 3> S+ 0 0 30 2,-0.2 4,-0.6 1,-0.2 -1,-0.3 0.750 120.2 52.2 -76.4 -26.6 9.9 12.1 -0.2 22 22 A N H X> S+ 0 0 43 -3,-0.9 4,-2.6 -8,-0.2 3,-1.1 0.962 98.5 67.3 -65.7 -51.3 6.5 13.5 0.8 23 23 A F H 3X S+ 0 0 131 -4,-3.0 4,-2.2 1,-0.3 5,-0.2 0.747 94.4 55.4 -44.4 -49.2 4.7 11.8 -2.2 24 24 A K H 3X S+ 0 0 72 -4,-0.9 4,-0.8 1,-0.2 -1,-0.3 0.925 120.3 30.5 -53.7 -51.6 5.3 8.2 -0.9 25 25 A A H << S+ 0 0 9 -3,-1.1 -2,-0.2 -4,-0.6 -1,-0.2 0.763 110.5 68.0 -77.8 -30.4 3.6 8.9 2.4 26 26 A E H < S+ 0 0 119 -4,-2.6 -2,-0.2 2,-0.1 -1,-0.2 0.900 124.0 13.0 -53.6 -41.3 1.3 11.5 0.9 27 27 A A H < S+ 0 0 42 -4,-2.2 2,-2.4 -5,-0.2 -2,-0.2 0.856 82.3 122.7 -96.2 -86.0 -0.4 8.6 -1.0 28 28 A R X + 0 0 17 -4,-0.8 4,-1.1 -5,-0.2 3,-0.3 -0.018 41.1 113.2 48.6 -25.0 0.7 5.1 0.5 29 29 A R T 4 S+ 0 0 126 -2,-2.4 -1,-0.2 1,-0.3 63,-0.1 0.704 89.4 23.4 -48.0 -36.8 -2.9 4.0 1.2 30 30 A N T >> S+ 0 0 12 2,-0.1 3,-1.6 1,-0.1 4,-0.6 0.647 106.3 79.2-107.7 -19.7 -3.0 1.2 -1.3 31 31 A R T 34 S+ 0 0 110 -3,-0.3 4,-0.4 1,-0.3 3,-0.2 0.769 97.6 46.2 -60.7 -32.2 0.8 0.5 -1.6 32 32 A L T 3< S+ 0 0 10 -4,-1.1 4,-0.5 1,-0.2 -1,-0.3 0.481 92.2 82.5 -90.2 -5.7 0.7 -1.5 1.6 33 33 A L T <> S+ 0 0 13 -3,-1.6 4,-2.1 22,-0.3 3,-0.3 0.785 88.8 50.2 -81.2 -28.4 -2.4 -3.6 0.8 34 34 A G H X S+ 0 0 0 -4,-0.6 4,-3.0 21,-0.4 -1,-0.2 0.888 104.6 60.8 -69.9 -34.3 -0.7 -6.2 -1.3 35 35 A E H 4 S+ 0 0 95 -4,-0.4 4,-0.5 2,-0.2 -2,-0.2 0.686 108.8 45.0 -65.2 -19.3 1.8 -6.5 1.6 36 36 A W H >> S+ 0 0 52 -4,-0.5 4,-1.1 -3,-0.3 3,-0.6 0.928 115.4 43.0 -77.1 -66.2 -1.4 -7.5 3.6 37 37 A A H 3X S+ 0 0 1 -4,-2.1 4,-2.3 1,-0.2 6,-0.2 0.766 102.1 73.2 -55.4 -31.2 -2.9 -10.0 1.1 38 38 A A H 3<>S+ 0 0 2 -4,-3.0 5,-2.8 1,-0.2 3,-0.5 0.927 99.9 41.4 -46.8 -63.3 0.6 -11.5 0.4 39 39 A G H X45S+ 0 0 49 -3,-0.6 3,-1.7 -4,-0.5 -1,-0.2 0.897 114.2 52.7 -55.6 -44.9 0.8 -13.4 3.7 40 40 A L H 3<5S+ 0 0 69 -4,-1.1 -1,-0.2 1,-0.3 -2,-0.2 0.829 109.8 48.6 -62.9 -36.0 -2.9 -14.4 3.6 41 41 A L T 3<5S- 0 0 30 -4,-2.3 -1,-0.3 -3,-0.5 -2,-0.2 0.351 123.9-106.2 -82.7 1.2 -2.3 -15.9 0.1 42 42 A G T < 5S+ 0 0 59 -3,-1.7 2,-0.4 1,-0.3 -3,-0.2 0.588 72.3 145.4 84.2 12.2 0.8 -17.7 1.4 43 43 A K < + 0 0 52 -5,-2.8 -1,-0.3 -6,-0.2 2,-0.3 -0.707 16.6 161.1 -87.8 133.1 3.3 -15.3 -0.4 44 44 A T >> + 0 0 107 -2,-0.4 3,-1.3 -6,-0.0 4,-0.7 -0.878 47.2 5.6-140.8 167.8 6.5 -14.6 1.4 45 45 A G H >> S- 0 0 54 -2,-0.3 4,-2.3 1,-0.3 3,-0.5 -0.239 134.4 -11.7 56.2-134.7 10.0 -13.2 0.4 46 46 A D H 3> S+ 0 0 89 1,-0.2 4,-3.1 2,-0.2 5,-0.4 0.830 135.1 65.6 -68.3 -27.0 10.1 -12.1 -3.2 47 47 A D H <> S+ 0 0 114 -3,-1.3 4,-1.0 1,-0.2 -2,-0.2 0.852 110.2 37.6 -61.2 -35.6 6.7 -13.8 -3.8 48 48 A A H < S+ 0 0 36 -4,-1.0 3,-2.1 -5,-0.4 -2,-0.2 0.937 107.4 53.1 -58.3 -46.3 2.9 -9.3 -5.6 52 52 A A H >< S+ 0 0 8 -4,-2.7 3,-1.4 1,-0.3 -18,-0.3 0.860 99.3 64.3 -56.2 -36.4 2.8 -6.1 -3.5 53 53 A L T 3< S+ 0 0 133 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.301 102.5 49.6 -75.2 10.1 4.3 -4.3 -6.5 54 54 A T T < S+ 0 0 114 -3,-2.1 2,-0.3 1,-0.1 -1,-0.3 -0.096 88.8 90.2-133.7 34.5 1.1 -5.1 -8.6 55 55 A V < + 0 0 32 -3,-1.4 -21,-0.4 -24,-0.1 -22,-0.3 -0.767 50.9 113.7-132.2 85.3 -1.5 -3.9 -6.0 56 56 A V + 0 0 108 -2,-0.3 -25,-0.1 -23,-0.1 -27,-0.0 -0.831 20.1 105.0-151.1 122.5 -2.5 -0.1 -6.4 57 57 A T - 0 0 93 -2,-0.2 -26,-0.0 2,-0.1 -27,-0.0 0.303 60.8-135.4-149.2 -39.0 -5.8 1.5 -7.6 58 58 A S + 0 0 54 -28,-0.1 -29,-0.0 1,-0.1 -28,-0.0 0.828 44.6 167.0 74.8 41.7 -7.5 3.0 -4.4 59 59 A D + 0 0 25 1,-0.1 -2,-0.1 6,-0.0 -1,-0.1 0.013 32.9 64.0 -66.4 180.0 -11.0 1.7 -5.3 60 60 A F + 0 0 68 1,-0.2 2,-0.3 2,-0.1 -1,-0.1 0.956 54.4 132.5 67.3 60.1 -14.2 1.5 -3.1 61 61 A D S S- 0 0 141 1,-0.5 -1,-0.2 -3,-0.0 5,-0.0 -0.880 77.3 -16.6-137.2 109.4 -15.2 5.0 -2.3 62 62 A E S S- 0 0 173 -2,-0.3 -1,-0.5 2,-0.1 3,-0.4 0.467 97.6 -73.6 66.9 145.4 -19.0 5.6 -2.9 63 63 A P S S+ 0 0 122 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 -0.537 96.9 87.6 -71.3 129.8 -20.9 3.1 -5.1 64 64 A G S S+ 0 0 79 -2,-0.3 -2,-0.1 0, 0.0 0, 0.0 0.295 94.6 20.0 170.1 -11.0 -20.1 3.4 -8.9 65 65 A D + 0 0 123 -3,-0.4 -3,-0.0 0, 0.0 -6,-0.0 0.451 63.5 165.2-133.0 -75.3 -17.0 1.2 -9.7 66 66 A E + 0 0 83 -4,-0.2 4,-0.0 -5,-0.0 -4,-0.0 0.974 21.9 132.0 49.2 82.9 -16.3 -1.6 -7.2 67 67 A D > + 0 0 74 3,-0.1 4,-2.7 2,-0.1 5,-0.2 0.661 61.9 63.7-118.6 -41.5 -13.9 -4.1 -8.7 68 68 A V H > S+ 0 0 36 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.884 106.3 46.7 -57.1 -43.8 -11.1 -4.6 -6.0 69 69 A F H > S+ 0 0 29 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.960 113.3 49.7 -56.9 -54.0 -13.7 -6.1 -3.5 70 70 A R H > S+ 0 0 175 1,-0.2 4,-0.5 2,-0.2 -2,-0.2 0.850 116.1 42.1 -53.8 -42.2 -15.0 -8.3 -6.3 71 71 A K H >X S+ 0 0 119 -4,-2.7 4,-3.1 2,-0.2 3,-0.9 0.926 114.6 49.6 -75.3 -47.6 -11.5 -9.5 -7.2 72 72 A L H 3X S+ 0 0 21 -4,-3.2 4,-3.0 1,-0.2 -2,-0.2 0.911 104.5 57.8 -59.5 -44.3 -10.3 -9.9 -3.6 73 73 A A H 3< S+ 0 0 37 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.717 116.1 37.9 -64.2 -18.8 -13.3 -12.0 -2.5 74 74 A A H X< S+ 0 0 62 -3,-0.9 3,-1.2 -4,-0.5 -2,-0.2 0.855 121.5 41.8 -87.4 -52.7 -12.3 -14.4 -5.3 75 75 A D H 3< S+ 0 0 96 -4,-3.1 -3,-0.2 1,-0.3 -2,-0.2 0.951 124.5 37.9 -60.2 -48.1 -8.5 -14.3 -5.0 76 76 A L T >X S+ 0 0 0 -4,-3.0 3,-2.8 -5,-0.2 4,-0.9 0.026 83.5 156.3 -91.3 15.6 -8.7 -14.3 -1.1 77 77 A E T <4 S+ 0 0 152 -3,-1.2 -3,-0.1 1,-0.3 4,-0.1 -0.358 72.6 18.2 -55.9 109.9 -11.6 -16.8 -1.1 78 78 A G T 34 S+ 0 0 80 2,-0.4 -1,-0.3 -2,-0.3 3,-0.1 0.300 121.1 64.3 110.1 -4.4 -11.4 -18.5 2.3 79 79 A K T <4 S+ 0 0 102 -3,-2.8 2,-0.3 1,-0.3 -2,-0.2 0.385 98.6 43.2-133.1 -5.8 -9.2 -15.9 3.9 80 80 A A < - 0 0 18 -4,-0.9 -2,-0.4 -7,-0.1 -1,-0.3 -0.944 64.0-145.5-146.3 130.1 -11.3 -12.7 4.0 81 81 A D > - 0 0 113 -2,-0.3 4,-2.0 -3,-0.1 5,-0.2 -0.447 38.4-107.1 -67.4 161.1 -15.0 -12.0 4.8 82 82 A E H > S+ 0 0 133 1,-0.2 4,-2.7 2,-0.2 3,-0.2 0.937 126.2 45.6 -58.5 -45.1 -16.7 -9.3 2.8 83 83 A E H > S+ 0 0 142 1,-0.2 4,-1.9 2,-0.2 5,-0.3 0.815 104.6 62.1 -70.5 -27.9 -16.6 -7.1 5.9 84 84 A T H > S+ 0 0 56 2,-0.2 4,-0.9 3,-0.2 -1,-0.2 0.875 112.6 37.3 -68.3 -36.2 -12.9 -8.1 6.5 85 85 A I H >X S+ 0 0 2 -4,-2.0 4,-1.1 -3,-0.2 3,-0.6 0.981 119.7 46.3 -69.7 -60.8 -12.0 -6.5 3.1 86 86 A R H 3< S+ 0 0 135 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.592 116.4 43.6 -66.5 -18.5 -14.4 -3.5 3.4 87 87 A A H 3X S+ 0 0 47 -4,-1.9 4,-0.5 -5,-0.2 -1,-0.3 0.753 108.2 59.6 -91.9 -31.3 -13.6 -2.6 7.0 88 88 A K H XX S+ 0 0 77 -4,-0.9 3,-2.2 -3,-0.6 4,-0.6 0.986 100.4 45.7 -64.3 -66.9 -9.7 -2.9 6.7 89 89 A M H 3< S+ 0 0 32 -4,-1.1 3,-0.3 1,-0.3 4,-0.3 0.706 97.8 76.8 -66.7 -14.9 -8.5 -0.5 4.0 90 90 A V H >4 S+ 0 0 92 1,-0.2 3,-0.7 -4,-0.2 -1,-0.3 0.866 98.7 42.3 -45.7 -49.2 -10.7 2.2 5.5 91 91 A E H XX S+ 0 0 119 -3,-2.2 3,-2.4 -4,-0.5 4,-0.9 0.722 89.8 87.1 -82.0 -21.3 -8.2 2.8 8.4 92 92 A L H 3X + 0 0 13 -4,-0.6 4,-2.4 -3,-0.3 -1,-0.2 0.558 65.9 84.6 -66.5 -7.4 -5.0 2.6 6.3 93 93 A R H <4 S+ 0 0 168 -3,-0.7 4,-0.5 -4,-0.3 -1,-0.3 0.894 103.1 33.0 -54.4 -42.2 -5.4 6.3 5.6 94 94 A A H X> S+ 0 0 50 -3,-2.4 4,-1.9 2,-0.2 3,-1.3 0.943 115.3 56.2 -77.3 -52.6 -3.5 6.7 8.9 95 95 A T H 3X S+ 0 0 40 -4,-0.9 4,-2.9 1,-0.3 5,-0.2 0.795 97.3 69.3 -52.8 -29.6 -1.4 3.5 8.6 96 96 A A H 3X S+ 0 0 3 -4,-2.4 4,-0.5 2,-0.2 -1,-0.3 0.875 108.1 31.7 -55.2 -50.9 -0.1 4.9 5.3 97 97 A R H X> S+ 0 0 161 -3,-1.3 4,-2.2 -4,-0.5 3,-0.7 0.901 117.0 60.4 -75.5 -41.6 1.9 7.8 6.8 98 98 A E H 3X S+ 0 0 127 -4,-1.9 4,-1.1 1,-0.2 -2,-0.2 0.899 100.7 51.4 -48.8 -55.9 2.7 5.7 10.0 99 99 A Q H 3X S+ 0 0 62 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.753 111.8 47.8 -64.3 -25.4 4.5 2.9 8.1 100 100 A I H << S+ 0 0 18 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.909 111.3 48.8 -77.4 -44.6 6.8 5.5 6.4 101 101 A I H < S+ 0 0 94 -4,-2.2 3,-0.2 1,-0.2 -2,-0.2 0.583 117.0 46.6 -71.7 -10.5 7.6 7.4 9.7 102 102 A S H < S+ 0 0 93 -4,-1.1 2,-1.2 -5,-0.2 -2,-0.2 0.877 117.8 37.8 -86.7 -56.1 8.3 3.9 11.1 103 103 A E < 0 0 110 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.1 -0.494 360.0 360.0-101.6 56.9 10.5 2.5 8.3 104 104 A I 0 0 101 -2,-1.2 -3,-0.1 -3,-0.2 -95,-0.1 -0.413 360.0 360.0 -63.9 360.0 12.3 5.8 7.6