==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 17-OCT-09 2KPO . COMPND 2 MOLECULE: ROSSMANN 2X2 FOLD PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR G.LIU,R.KOGA,N.KOGA,R.XIAO,K.HAMILTON,C.CICCOSANTI,T.B.ACTON . 110 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7082.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 82 74.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 17.3 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 . 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 . 11 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 39.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.7 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 0 0 0 1 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 1 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 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 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 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 0 104 0, 0.0 2,-0.4 0, 0.0 51,-0.2 0.000 360.0 360.0 360.0 139.8 -0.9 15.5 4.4 2 2 A L E -a 52 0A 43 49,-2.7 51,-2.0 46,-0.2 2,-0.5 -0.765 360.0-166.4 -95.5 136.3 -0.2 11.9 5.5 3 3 A L E +a 53 0A 20 -2,-0.4 25,-1.5 49,-0.2 2,-0.3 -0.953 9.2 177.3-129.3 113.8 1.0 9.4 2.9 4 4 A Y E -ab 54 28A 24 49,-2.3 51,-2.6 -2,-0.5 2,-0.4 -0.855 14.5-153.6-117.5 149.7 1.0 5.6 3.7 5 5 A V E -ab 55 29A 1 23,-2.3 25,-3.1 -2,-0.3 2,-0.5 -0.984 3.1-162.5-125.9 125.8 2.0 2.6 1.5 6 6 A L E -ab 56 30A 0 49,-2.9 51,-2.8 -2,-0.4 2,-0.4 -0.928 10.4-164.4-108.0 120.2 0.6 -1.0 2.0 7 7 A I E -ab 57 31A 4 23,-2.2 25,-2.5 -2,-0.5 2,-0.5 -0.882 9.1-172.1-109.6 133.2 2.6 -3.8 0.3 8 8 A I E +a 58 0A 15 49,-3.1 51,-0.9 -2,-0.4 2,-0.3 -0.919 34.1 119.9-123.4 104.6 1.3 -7.4 -0.3 9 9 A S - 0 0 30 -2,-0.5 75,-0.1 23,-0.5 -2,-0.0 -0.994 54.6-144.2-160.3 157.9 3.9 -9.9 -1.5 10 10 A N S S+ 0 0 148 -2,-0.3 2,-0.7 1,-0.0 -1,-0.1 0.600 79.4 93.6 -97.5 -17.2 5.7 -13.2 -0.8 11 11 A D > - 0 0 88 1,-0.2 4,-1.6 73,-0.1 -1,-0.0 -0.693 61.0-160.3 -84.2 112.7 9.0 -12.0 -2.3 12 12 A K H > S+ 0 0 149 -2,-0.7 4,-1.4 1,-0.2 -1,-0.2 0.825 91.3 52.0 -63.4 -33.4 11.2 -10.5 0.5 13 13 A K H > S+ 0 0 110 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.905 103.5 56.4 -70.2 -41.6 13.4 -8.6 -2.0 14 14 A L H > S+ 0 0 4 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.900 107.4 51.3 -54.0 -39.9 10.4 -7.0 -3.7 15 15 A I H X S+ 0 0 27 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.871 109.9 49.5 -63.9 -38.5 9.5 -5.8 -0.2 16 16 A E H X S+ 0 0 74 -4,-1.4 4,-3.1 2,-0.2 -2,-0.2 0.956 111.2 46.4 -66.3 -52.5 13.1 -4.4 0.2 17 17 A E H X S+ 0 0 42 -4,-2.9 4,-1.4 1,-0.2 -2,-0.2 0.860 113.7 50.8 -59.2 -36.9 13.1 -2.5 -3.2 18 18 A A H X S+ 0 0 2 -4,-2.0 4,-1.9 -5,-0.3 -1,-0.2 0.932 111.9 46.8 -63.4 -46.9 9.6 -1.2 -2.3 19 19 A R H X S+ 0 0 102 -4,-2.3 4,-3.5 1,-0.2 5,-0.3 0.919 103.4 63.3 -60.2 -44.8 11.0 0.0 1.1 20 20 A K H X S+ 0 0 82 -4,-3.1 4,-1.9 1,-0.2 -1,-0.2 0.887 107.5 42.9 -48.9 -45.7 14.1 1.6 -0.6 21 21 A M H X S+ 0 0 47 -4,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.929 114.7 49.4 -66.4 -46.7 11.8 4.0 -2.5 22 22 A A H X>S+ 0 0 0 -4,-1.9 5,-2.7 1,-0.2 4,-1.2 0.917 111.4 49.4 -59.0 -44.4 9.6 4.7 0.6 23 23 A E H <5S+ 0 0 96 -4,-3.5 -1,-0.2 3,-0.2 -2,-0.2 0.892 110.8 49.6 -64.1 -42.3 12.7 5.4 2.8 24 24 A K H <5S+ 0 0 163 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.909 118.2 39.8 -60.1 -42.6 14.2 7.8 0.1 25 25 A A H <5S- 0 0 20 -4,-2.4 -2,-0.2 -5,-0.1 -1,-0.2 0.594 110.3-126.0 -82.3 -12.2 10.8 9.6 -0.0 26 26 A N T <5 + 0 0 65 -4,-1.2 84,-0.9 1,-0.2 -3,-0.2 0.815 54.4 157.8 67.6 33.6 10.4 9.3 3.8 27 27 A L < - 0 0 18 -5,-2.7 2,-1.0 -6,-0.2 -1,-0.2 -0.583 49.2-112.0 -88.7 151.4 6.9 7.6 3.3 28 28 A E E -b 4 0A 51 -25,-1.5 -23,-2.3 -2,-0.2 2,-0.4 -0.715 40.0-172.9 -87.5 101.8 5.3 5.4 6.0 29 29 A L E -b 5 0A 8 -2,-1.0 2,-0.4 -25,-0.2 -23,-0.2 -0.801 6.7-166.4-102.0 134.8 5.2 1.8 4.6 30 30 A R E -b 6 0A 115 -25,-3.1 -23,-2.2 -2,-0.4 2,-0.7 -0.946 19.6-128.9-119.1 141.0 3.4 -1.1 6.2 31 31 A T E -b 7 0A 49 -2,-0.4 2,-0.4 -25,-0.2 -23,-0.1 -0.787 20.1-150.0 -92.3 113.0 3.8 -4.9 5.4 32 32 A V + 0 0 12 -25,-2.5 -23,-0.5 -2,-0.7 3,-0.1 -0.683 25.3 165.4 -84.6 127.1 0.5 -6.6 4.8 33 33 A K + 0 0 132 -2,-0.4 2,-0.3 1,-0.3 -1,-0.2 0.691 62.3 8.6-112.6 -32.0 0.5 -10.3 5.7 34 34 A T S > S- 0 0 75 1,-0.1 4,-2.4 -26,-0.0 -1,-0.3 -0.898 78.9 -97.2-142.3 171.2 -3.2 -11.2 5.9 35 35 A E H > S+ 0 0 75 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.862 127.5 54.8 -57.2 -36.1 -6.7 -9.8 5.1 36 36 A D H > S+ 0 0 69 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.906 106.3 50.3 -63.3 -43.9 -6.8 -8.9 8.8 37 37 A E H > S+ 0 0 31 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.946 110.8 48.2 -58.6 -51.5 -3.5 -7.0 8.4 38 38 A L H X S+ 0 0 3 -4,-2.4 4,-1.7 1,-0.2 -2,-0.2 0.952 117.4 42.7 -53.2 -52.9 -4.9 -5.0 5.4 39 39 A K H X S+ 0 0 58 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.910 110.5 58.3 -56.3 -44.6 -8.1 -4.3 7.4 40 40 A K H X S+ 0 0 83 -4,-3.2 4,-1.6 1,-0.2 -2,-0.2 0.897 106.9 45.3 -58.5 -47.0 -6.0 -3.5 10.5 41 41 A Y H X S+ 0 0 20 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.896 112.8 51.7 -65.1 -40.8 -4.0 -0.7 8.9 42 42 A L H X S+ 0 0 0 -4,-1.7 4,-1.4 -5,-0.3 -2,-0.2 0.923 106.6 53.1 -60.9 -46.0 -7.2 0.7 7.3 43 43 A E H < S+ 0 0 95 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.869 112.5 46.3 -55.7 -37.3 -8.9 0.7 10.8 44 44 A E H >< S+ 0 0 99 -4,-1.6 3,-2.0 -5,-0.2 4,-0.5 0.888 106.3 57.5 -71.1 -40.6 -5.9 2.7 12.0 45 45 A F H 3< S+ 0 0 4 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.721 87.7 77.9 -64.0 -21.2 -6.0 5.0 9.0 46 46 A R T 3< S+ 0 0 90 -4,-1.4 3,-0.3 1,-0.2 -1,-0.3 0.679 86.5 65.0 -60.6 -17.4 -9.6 5.8 10.0 47 47 A K S < S+ 0 0 134 -3,-2.0 3,-0.4 1,-0.2 -2,-0.2 0.996 114.1 23.0 -65.1 -71.0 -7.9 8.0 12.7 48 48 A E S > S+ 0 0 82 -4,-0.5 3,-1.5 1,-0.2 4,-0.3 -0.009 80.7 132.4 -90.4 33.0 -6.2 10.6 10.4 49 49 A S T 3 + 0 0 28 -3,-0.3 3,-0.3 1,-0.3 -1,-0.2 0.649 57.4 79.8 -58.5 -13.7 -8.7 10.0 7.5 50 50 A Q T 3 S+ 0 0 159 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.911 114.8 6.2 -59.5 -46.3 -8.9 13.8 7.4 51 51 A N S < S+ 0 0 96 -3,-1.5 -49,-2.7 2,-0.0 2,-0.3 -0.075 101.0 123.6-132.9 34.1 -5.7 14.3 5.4 52 52 A I E -a 2 0A 10 -3,-0.3 2,-0.4 -4,-0.3 25,-0.2 -0.747 32.7-175.7-107.3 145.9 -4.5 10.7 4.5 53 53 A K E -a 3 0A 53 -51,-2.0 -49,-2.3 -2,-0.3 2,-0.4 -0.990 11.9-159.7-134.5 129.3 -3.7 9.0 1.1 54 54 A V E -ac 4 78A 0 23,-2.0 25,-2.6 -2,-0.4 2,-0.5 -0.894 6.5-159.2-114.2 138.5 -2.8 5.3 0.9 55 55 A L E -ac 5 79A 1 -51,-2.6 -49,-2.9 -2,-0.4 2,-0.5 -0.968 12.3-163.0-113.2 123.7 -1.0 3.4 -1.9 56 56 A I E -ac 6 80A 0 23,-2.4 25,-3.0 -2,-0.5 2,-0.6 -0.917 6.9-166.2-113.4 127.1 -1.5 -0.4 -2.1 57 57 A L E -ac 7 81A 3 -51,-2.8 -49,-3.1 -2,-0.5 2,-0.3 -0.942 14.6-174.9-111.6 115.8 0.8 -2.8 -4.0 58 58 A V E -ac 8 82A 0 23,-3.1 25,-2.8 -2,-0.6 -49,-0.1 -0.860 26.5-152.9-116.0 143.8 -0.7 -6.3 -4.5 59 59 A S S S+ 0 0 34 -51,-0.9 2,-0.3 -2,-0.3 -1,-0.1 0.821 82.6 37.6 -79.9 -32.7 0.9 -9.5 -6.0 60 60 A N S > S- 0 0 91 -52,-0.1 4,-2.0 1,-0.1 5,-0.1 -0.852 78.4-121.3-122.8 156.5 -2.5 -11.0 -7.2 61 61 A D H > S+ 0 0 96 -2,-0.3 4,-2.4 2,-0.2 5,-0.2 0.818 115.6 56.0 -63.2 -32.1 -5.8 -9.7 -8.6 62 62 A E H > S+ 0 0 139 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.955 106.4 48.5 -63.1 -50.6 -7.6 -11.3 -5.6 63 63 A E H > S+ 0 0 57 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.886 110.8 54.9 -53.2 -40.8 -5.3 -9.2 -3.2 64 64 A L H X S+ 0 0 40 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.963 112.4 39.4 -55.9 -57.4 -6.2 -6.2 -5.4 65 65 A D H X S+ 0 0 74 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.933 113.5 53.5 -64.1 -47.7 -10.0 -6.6 -5.1 66 66 A K H X S+ 0 0 69 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.913 108.7 51.0 -55.8 -45.2 -10.0 -7.6 -1.4 67 67 A A H X S+ 0 0 1 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.951 112.6 43.9 -57.1 -53.4 -8.0 -4.5 -0.5 68 68 A K H X S+ 0 0 64 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.829 109.0 59.1 -64.6 -31.8 -10.3 -2.1 -2.3 69 69 A E H X S+ 0 0 72 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.937 107.9 44.5 -62.8 -46.5 -13.4 -3.8 -0.9 70 70 A L H X S+ 0 0 18 -4,-2.0 4,-1.6 -5,-0.2 -2,-0.2 0.926 115.2 49.1 -61.6 -45.3 -12.3 -3.1 2.7 71 71 A A H <>S+ 0 0 3 -4,-2.0 5,-2.5 -5,-0.2 4,-0.3 0.920 108.8 51.8 -62.2 -47.5 -11.4 0.5 1.9 72 72 A Q H ><5S+ 0 0 120 -4,-2.7 3,-1.3 1,-0.2 -1,-0.2 0.933 109.9 49.0 -55.4 -49.2 -14.7 1.3 0.0 73 73 A K H 3<5S+ 0 0 159 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.845 117.0 41.4 -62.6 -35.2 -16.9 0.0 3.0 74 74 A M T 3<5S- 0 0 50 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.267 112.6-118.5 -98.6 11.6 -14.9 2.1 5.5 75 75 A E T < 5 + 0 0 159 -3,-1.3 2,-0.4 -4,-0.3 -3,-0.2 0.857 59.7 151.9 58.4 43.2 -14.7 5.2 3.1 76 76 A I < - 0 0 13 -5,-2.5 2,-1.0 -8,-0.1 -1,-0.2 -0.890 47.1-127.3-110.1 132.3 -10.8 5.2 2.9 77 77 A D + 0 0 118 -2,-0.4 -23,-2.0 -25,-0.2 2,-0.4 -0.645 41.7 163.2 -79.9 101.3 -8.9 6.6 -0.2 78 78 A V E -c 54 0A 26 -2,-1.0 2,-0.9 -25,-0.2 -23,-0.2 -0.942 35.2-140.9-120.7 143.4 -6.5 3.8 -1.3 79 79 A R E -c 55 0A 78 -25,-2.6 -23,-2.4 -2,-0.4 2,-0.6 -0.815 22.3-158.5-104.3 92.7 -4.7 3.5 -4.6 80 80 A T E +c 56 0A 36 -2,-0.9 2,-0.3 -25,-0.2 -23,-0.2 -0.615 18.5 168.9 -78.9 117.1 -4.8 -0.3 -5.5 81 81 A R E -c 57 0A 93 -25,-3.0 -23,-3.1 -2,-0.6 2,-0.5 -0.963 26.9-135.4-127.4 146.2 -2.0 -1.4 -7.9 82 82 A K E +c 58 0A 100 -2,-0.3 2,-0.3 -25,-0.2 -23,-0.2 -0.887 29.9 166.4-107.0 126.4 -0.9 -4.9 -9.0 83 83 A V + 0 0 6 -25,-2.8 -2,-0.0 -2,-0.5 -26,-0.0 -0.998 27.3 169.7-141.7 136.0 2.8 -5.7 -9.2 84 84 A T S S+ 0 0 107 -2,-0.3 -1,-0.1 1,-0.1 -70,-0.1 0.599 75.8 65.5-107.5 -27.4 5.0 -8.9 -9.5 85 85 A S S >> S- 0 0 56 1,-0.1 4,-1.4 -71,-0.0 3,-0.6 -0.813 77.8-136.4 -99.9 138.4 8.2 -7.1 -10.3 86 86 A P H 3> S+ 0 0 35 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.891 103.7 59.3 -58.5 -42.7 10.0 -4.8 -7.7 87 87 A D H 3> S+ 0 0 108 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.851 102.0 55.2 -55.6 -37.2 10.7 -2.1 -10.3 88 88 A E H <> S+ 0 0 97 -3,-0.6 4,-1.9 2,-0.2 3,-0.4 0.961 109.7 44.5 -60.7 -52.3 7.0 -1.8 -11.0 89 89 A A H X S+ 0 0 0 -4,-1.4 4,-2.5 1,-0.2 5,-0.3 0.886 108.2 59.8 -58.3 -40.0 6.2 -1.1 -7.3 90 90 A K H X S+ 0 0 56 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.864 105.0 49.6 -56.8 -38.9 9.2 1.4 -7.3 91 91 A R H X S+ 0 0 115 -4,-1.7 4,-2.9 -3,-0.4 5,-0.3 0.952 109.3 50.1 -63.3 -52.1 7.4 3.4 -10.0 92 92 A W H X S+ 0 0 43 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.896 113.3 45.8 -56.9 -43.8 4.1 3.5 -8.2 93 93 A I H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.893 112.2 53.8 -65.2 -40.1 5.8 4.7 -5.0 94 94 A K H X S+ 0 0 88 -4,-1.9 4,-2.8 -5,-0.3 3,-0.3 0.972 113.7 39.4 -55.2 -57.2 7.8 7.2 -7.1 95 95 A E H X S+ 0 0 67 -4,-2.9 4,-1.4 1,-0.2 -2,-0.2 0.878 114.9 53.1 -65.9 -39.3 4.7 8.8 -8.7 96 96 A F H <>S+ 0 0 1 -4,-2.3 5,-0.7 -5,-0.3 4,-0.3 0.812 115.0 42.7 -63.6 -31.7 2.7 8.7 -5.5 97 97 A S H ><5S+ 0 0 32 -4,-1.8 3,-1.4 -3,-0.3 -2,-0.2 0.904 105.8 59.6 -81.4 -44.9 5.5 10.5 -3.7 98 98 A E H 3<5S+ 0 0 116 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.1 0.834 101.0 56.2 -56.4 -36.6 6.4 13.2 -6.4 99 99 A E T 3<5S- 0 0 55 -4,-1.4 3,-0.4 -5,-0.2 -1,-0.3 0.787 97.6-143.7 -66.1 -26.1 2.8 14.6 -6.2 100 100 A G T < 5 - 0 0 25 -3,-1.4 2,-1.5 -4,-0.3 6,-0.2 0.833 57.2 -69.7 65.0 32.9 3.2 15.1 -2.5 101 101 A G S