==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 19-MAR-12 2LR0 . COMPND 2 MOLECULE: P-LOOP NTPASE FOLD; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR G.LIU,N.KOGA,R.KOGA,R.XIAO,H.LEE,H.JANJUA,E.KOHAN,T.B.ACTON, . 134 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8088.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 108 80.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 17.2 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 . 17 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 41.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.5 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 1 0 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 1 0 2 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 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 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 84 0, 0.0 51,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 108.4 3.9 8.8 12.5 2 2 A K E -a 52 0A 3 49,-0.2 2,-0.8 43,-0.1 51,-0.2 -0.940 360.0-135.7-118.9 136.8 3.9 5.3 10.8 3 3 A I E -a 53 0A 8 49,-1.7 51,-2.4 -2,-0.4 2,-0.5 -0.828 26.5-170.2 -94.1 105.1 5.3 4.6 7.2 4 4 A L E -ab 54 78A 0 73,-0.8 75,-2.7 -2,-0.8 2,-0.6 -0.867 15.2-165.1-100.3 127.1 2.8 2.3 5.4 5 5 A I E -ab 55 79A 0 49,-2.3 51,-1.8 -2,-0.5 2,-0.5 -0.955 16.5-160.0-105.4 104.4 3.5 0.7 2.0 6 6 A L E -ab 56 80A 0 73,-2.6 75,-1.6 -2,-0.6 2,-0.5 -0.774 6.6-165.4 -88.2 127.6 0.1 -0.4 0.7 7 7 A I E +ab 57 81A 1 49,-2.7 51,-2.0 -2,-0.5 2,-0.4 -0.978 16.0 173.2-122.4 121.9 0.3 -3.2 -1.9 8 8 A N E + b 0 82A 11 73,-2.4 75,-2.0 -2,-0.5 2,-0.4 -0.923 20.1 147.2-126.5 101.2 -2.5 -4.2 -4.2 9 9 A T E - b 0 83A 2 -2,-0.4 75,-0.2 73,-0.2 6,-0.1 -0.996 45.3-146.8-130.9 139.5 -1.4 -6.7 -6.9 10 10 A N S S+ 0 0 119 73,-1.5 2,-1.4 -2,-0.4 74,-0.1 0.664 90.8 85.6 -75.7 -18.1 -3.6 -9.6 -8.4 11 11 A N >> - 0 0 69 72,-0.7 4,-1.0 1,-0.2 3,-0.6 -0.729 63.4-178.0 -79.4 88.7 -0.2 -11.4 -8.6 12 12 A D H 3> S+ 0 0 85 -2,-1.4 4,-0.6 1,-0.2 -1,-0.2 0.718 81.2 55.6 -67.7 -22.0 -0.5 -12.7 -4.9 13 13 A E H 3> S+ 0 0 170 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.749 98.9 60.8 -77.7 -29.3 2.9 -14.4 -5.4 14 14 A L H <> S+ 0 0 4 -3,-0.6 4,-2.2 1,-0.2 3,-0.2 0.806 97.3 60.3 -66.6 -30.5 4.4 -11.0 -6.3 15 15 A I H X S+ 0 0 4 -4,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.879 99.5 55.7 -60.0 -40.1 3.3 -9.8 -2.8 16 16 A K H X S+ 0 0 114 -4,-0.6 4,-1.5 2,-0.2 -1,-0.2 0.803 109.3 46.5 -63.5 -31.3 5.6 -12.5 -1.4 17 17 A K H X S+ 0 0 86 -4,-0.9 4,-1.7 2,-0.2 -2,-0.2 0.883 110.2 51.3 -75.6 -43.7 8.5 -10.9 -3.4 18 18 A I H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.801 106.7 57.3 -62.1 -30.6 7.6 -7.4 -2.2 19 19 A K H X S+ 0 0 46 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.960 101.7 53.6 -61.6 -51.3 7.6 -9.0 1.3 20 20 A K H X S+ 0 0 132 -4,-1.5 4,-1.4 1,-0.2 -2,-0.2 0.860 109.4 50.5 -52.9 -41.1 11.3 -10.1 0.7 21 21 A E H < S+ 0 0 50 -4,-1.7 4,-0.4 1,-0.2 -1,-0.2 0.945 117.6 36.9 -58.5 -52.9 12.1 -6.4 -0.1 22 22 A V H <>S+ 0 0 0 -4,-2.0 5,-2.4 1,-0.2 3,-0.2 0.737 109.8 61.9 -78.9 -24.2 10.4 -4.9 3.0 23 23 A E H ><5S+ 0 0 97 -4,-2.8 3,-0.8 1,-0.2 -1,-0.2 0.872 102.6 51.6 -69.3 -39.2 11.5 -7.8 5.4 24 24 A N T 3<5S+ 0 0 132 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.674 112.9 46.7 -67.2 -21.7 15.2 -6.9 4.7 25 25 A Q T 3 5S- 0 0 107 -4,-0.4 -1,-0.2 -3,-0.2 -2,-0.2 0.343 121.2-110.3-102.9 -0.3 14.1 -3.3 5.7 26 26 A G T < 5 + 0 0 41 -3,-0.8 2,-0.4 1,-0.2 27,-0.3 0.838 57.4 160.1 78.8 37.1 12.2 -4.4 8.8 27 27 A Y < - 0 0 11 -5,-2.4 2,-0.6 -8,-0.2 27,-0.3 -0.771 40.6-127.1 -90.0 135.9 8.5 -3.8 7.8 28 28 A Q E -c 54 0A 95 25,-2.4 27,-2.1 -2,-0.4 2,-0.7 -0.744 24.8-134.6 -82.3 115.0 5.8 -5.6 9.8 29 29 A V E +c 55 0A 39 -2,-0.6 2,-0.2 25,-0.2 27,-0.2 -0.660 29.3 177.0 -82.0 108.5 3.5 -7.3 7.2 30 30 A R E -c 56 0A 84 25,-2.8 27,-2.2 -2,-0.7 2,-0.3 -0.666 11.5-156.0 -97.8 162.6 -0.2 -6.8 7.9 31 31 A D E -c 57 0A 50 -2,-0.2 2,-0.5 25,-0.2 27,-0.2 -0.938 7.2-152.2-150.6 123.2 -3.1 -8.1 5.7 32 32 A V + 0 0 7 25,-2.0 27,-0.3 -2,-0.3 28,-0.2 -0.843 21.0 165.7 -95.8 122.3 -6.7 -6.9 5.4 33 33 A N + 0 0 109 -2,-0.5 2,-0.2 1,-0.2 -1,-0.1 0.759 62.1 6.3-103.2 -34.9 -9.2 -9.6 4.3 34 34 A D S > S- 0 0 92 1,-0.0 4,-2.2 29,-0.0 -1,-0.2 -0.835 75.8 -98.1-147.7 170.3 -12.7 -8.0 5.0 35 35 A S H > S+ 0 0 69 -2,-0.2 4,-2.0 2,-0.2 5,-0.2 0.837 124.7 50.2 -65.4 -37.4 -14.5 -4.8 6.1 36 36 A D H > S+ 0 0 66 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.930 113.3 45.7 -63.7 -46.6 -14.7 -6.1 9.7 37 37 A E H > S+ 0 0 63 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.873 109.0 59.5 -61.4 -37.6 -11.0 -6.9 9.6 38 38 A L H X S+ 0 0 7 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.943 106.5 42.7 -58.3 -56.7 -10.4 -3.4 8.0 39 39 A K H X S+ 0 0 98 -4,-2.0 4,-1.4 1,-0.2 -1,-0.2 0.809 112.4 55.8 -65.6 -32.4 -11.9 -1.3 10.9 40 40 A K H X S+ 0 0 103 -4,-1.6 4,-0.9 2,-0.2 -1,-0.2 0.923 112.2 41.9 -58.0 -48.4 -10.0 -3.6 13.4 41 41 A E H X S+ 0 0 17 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.727 109.1 59.4 -75.5 -23.7 -6.7 -2.9 11.7 42 42 A M H X S+ 0 0 18 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.799 100.0 57.1 -71.4 -31.7 -7.7 0.8 11.4 43 43 A K H X S+ 0 0 122 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.867 104.1 52.5 -64.3 -37.5 -7.9 0.8 15.2 44 44 A K H X S+ 0 0 91 -4,-0.9 4,-2.3 2,-0.2 -2,-0.2 0.843 107.0 51.7 -64.7 -36.8 -4.2 -0.3 15.2 45 45 A L H < S+ 0 0 12 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.778 114.1 44.8 -69.1 -28.0 -3.4 2.7 12.9 46 46 A A H < S+ 0 0 46 -4,-1.2 -2,-0.2 -5,-0.1 -1,-0.2 0.858 117.9 42.5 -79.4 -40.4 -5.2 4.9 15.5 47 47 A E H < S+ 0 0 156 -4,-2.5 2,-1.2 1,-0.1 -2,-0.2 0.938 101.9 68.4 -74.5 -52.5 -3.6 3.3 18.6 48 48 A E < + 0 0 60 -4,-2.3 -1,-0.1 1,-0.2 4,-0.1 -0.618 48.1 153.1 -78.0 94.3 0.0 3.0 17.4 49 49 A K + 0 0 157 -2,-1.2 -1,-0.2 2,-0.1 3,-0.1 0.559 45.0 105.4 -93.0 -16.2 1.2 6.6 17.2 50 50 A N S S- 0 0 132 -3,-0.2 2,-0.3 1,-0.1 -2,-0.0 -0.296 90.3 -88.2 -62.3 148.0 4.9 5.4 17.7 51 51 A F + 0 0 95 -49,-0.1 2,-0.3 2,-0.0 -49,-0.2 -0.462 65.2 151.0 -65.5 120.4 7.2 5.4 14.6 52 52 A E E -a 2 0A 67 -51,-0.5 -49,-1.7 -2,-0.3 2,-0.5 -0.986 43.1-130.2-154.9 145.9 6.8 2.0 12.7 53 53 A K E -a 3 0A 53 -27,-0.3 -25,-2.4 -2,-0.3 2,-0.4 -0.869 32.2-178.6 -97.0 121.0 7.2 0.7 9.2 54 54 A I E -ac 4 28A 7 -51,-2.4 -49,-2.3 -2,-0.5 2,-0.6 -0.973 22.9-149.6-125.8 136.8 4.1 -1.5 8.1 55 55 A L E -ac 5 29A 0 -27,-2.1 -25,-2.8 -2,-0.4 2,-0.7 -0.945 16.9-156.1-100.2 113.1 3.4 -3.4 4.8 56 56 A I E -ac 6 30A 4 -51,-1.8 -49,-2.7 -2,-0.6 2,-0.6 -0.840 6.8-164.4 -92.7 110.4 -0.4 -3.5 4.2 57 57 A K E +ac 7 31A 33 -27,-2.2 -25,-2.0 -2,-0.7 2,-0.3 -0.872 26.0 145.1 -93.9 119.2 -1.3 -6.4 1.9 58 58 A S - 0 0 0 -51,-2.0 -25,-0.1 -2,-0.6 6,-0.1 -0.830 29.0-172.8-156.9 118.4 -4.9 -6.2 0.4 59 59 A N S S+ 0 0 91 -27,-0.3 2,-0.6 -2,-0.3 -51,-0.1 0.242 70.4 88.5 -94.7 8.5 -5.9 -7.4 -3.1 60 60 A D >> - 0 0 72 -28,-0.2 4,-1.0 1,-0.1 3,-0.8 -0.912 63.6-162.2-108.9 101.9 -9.4 -5.8 -2.7 61 61 A K H 3> S+ 0 0 56 -2,-0.6 4,-1.6 1,-0.2 5,-0.1 0.649 86.2 64.4 -60.1 -18.8 -9.1 -2.2 -4.0 62 62 A Q H 3> S+ 0 0 87 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.944 99.9 51.0 -69.9 -46.3 -12.4 -1.2 -2.2 63 63 A L H <> S+ 0 0 9 -3,-0.8 4,-1.8 1,-0.2 -2,-0.2 0.816 109.3 54.6 -55.7 -35.6 -10.8 -1.9 1.3 64 64 A L H X S+ 0 0 0 -4,-1.0 4,-2.4 2,-0.2 -1,-0.2 0.934 107.8 45.2 -64.2 -53.2 -7.9 0.4 0.2 65 65 A K H X S+ 0 0 53 -4,-1.6 4,-1.7 1,-0.2 -2,-0.2 0.932 116.5 45.7 -60.9 -47.2 -9.9 3.4 -0.8 66 66 A E H X S+ 0 0 80 -4,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.836 111.6 53.9 -65.0 -37.1 -12.1 3.2 2.4 67 67 A M H >X S+ 0 0 3 -4,-1.8 4,-1.7 -5,-0.2 3,-0.6 0.944 109.2 47.0 -59.3 -51.8 -8.9 2.7 4.5 68 68 A L H 3X S+ 0 0 0 -4,-2.4 4,-1.0 1,-0.3 -2,-0.2 0.792 107.1 57.0 -66.3 -32.4 -7.2 5.8 3.2 69 69 A E H 3< S+ 0 0 86 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.797 111.9 43.0 -67.6 -30.6 -10.4 7.9 3.7 70 70 A L H X< S+ 0 0 87 -4,-1.1 3,-1.0 -3,-0.6 4,-0.4 0.724 107.7 59.2 -84.6 -26.8 -10.2 6.9 7.4 71 71 A I H >X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 3,-1.0 0.725 88.6 75.9 -69.7 -22.6 -6.3 7.5 7.5 72 72 A S T 3< S+ 0 0 66 -4,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.691 91.1 55.3 -60.7 -20.6 -7.3 11.1 6.5 73 73 A K T <4 S+ 0 0 182 -3,-1.0 -1,-0.3 1,-0.1 -2,-0.2 0.742 111.3 43.1 -79.7 -28.8 -8.3 11.5 10.2 74 74 A L T <4 S- 0 0 60 -3,-1.0 -2,-0.2 -4,-0.4 -3,-0.1 0.892 98.3-146.1 -85.6 -48.3 -4.8 10.3 11.3 75 75 A G < + 0 0 59 -4,-2.7 2,-0.3 1,-0.2 -3,-0.1 0.987 39.8 128.4 79.4 80.7 -2.7 12.4 8.8 76 76 A Y - 0 0 28 -5,-0.2 2,-0.6 -75,-0.1 -1,-0.2 -0.967 63.2 -80.7-152.3 167.1 0.5 10.7 7.5 77 77 A K - 0 0 71 -2,-0.3 -73,-0.8 25,-0.1 2,-0.4 -0.623 46.9-176.2 -73.6 111.2 2.4 9.7 4.3 78 78 A V E -b 4 0A 1 -2,-0.6 25,-1.7 -75,-0.1 2,-0.3 -0.922 11.9-150.1-108.5 140.0 1.0 6.5 2.9 79 79 A F E -b 5 0A 0 -75,-2.7 -73,-2.6 -2,-0.4 2,-0.3 -0.793 12.8-170.5-103.9 147.0 2.5 4.7 -0.2 80 80 A L E -b 6 0A 0 -2,-0.3 25,-1.7 23,-0.3 2,-0.4 -0.995 7.5-170.4-142.3 139.3 0.4 2.6 -2.6 81 81 A L E -bd 7 105A 2 -75,-1.6 -73,-2.4 -2,-0.3 2,-0.5 -0.996 5.3-162.6-129.7 135.0 1.3 0.3 -5.5 82 82 A L E +bd 8 106A 0 23,-2.5 25,-2.8 -2,-0.4 2,-0.5 -0.968 13.6 173.7-121.4 110.4 -1.1 -1.2 -8.1 83 83 A A E +bd 9 107A 0 -75,-2.0 -73,-1.5 -2,-0.5 -72,-0.7 -0.947 24.5 113.5-126.3 110.9 0.2 -4.2 -10.1 84 84 A D - 0 0 24 23,-0.9 6,-0.1 -2,-0.5 25,-0.1 -0.947 67.9-115.1-170.8 153.7 -2.2 -6.1 -12.5 85 85 A Q S S+ 0 0 190 -2,-0.3 2,-1.5 1,-0.2 3,-0.2 0.724 109.8 71.1 -71.4 -24.2 -2.7 -6.8 -16.2 86 86 A D > + 0 0 75 1,-0.2 4,-0.9 2,-0.1 3,-0.4 -0.605 60.1 155.2 -86.6 68.9 -6.1 -4.9 -16.0 87 87 A E H > + 0 0 83 -2,-1.5 4,-1.8 1,-0.2 -1,-0.2 0.559 59.0 76.6 -72.1 -14.1 -4.1 -1.7 -15.6 88 88 A N H > S+ 0 0 117 2,-0.2 4,-1.1 -3,-0.2 -1,-0.2 0.943 99.5 38.5 -57.9 -53.7 -7.2 0.0 -17.1 89 89 A E H > S+ 0 0 73 -3,-0.4 4,-2.0 1,-0.2 -2,-0.2 0.763 114.9 55.2 -72.6 -27.9 -9.1 -0.3 -13.7 90 90 A L H X S+ 0 0 5 -4,-0.9 4,-2.3 2,-0.2 -1,-0.2 0.842 106.0 51.6 -68.6 -36.7 -5.8 0.5 -11.8 91 91 A E H < S+ 0 0 77 -4,-1.8 4,-0.4 2,-0.2 -2,-0.2 0.782 113.4 44.8 -70.5 -29.6 -5.4 3.7 -13.8 92 92 A E H X S+ 0 0 109 -4,-1.1 4,-0.6 2,-0.1 3,-0.4 0.853 113.5 50.3 -78.4 -39.2 -9.0 4.6 -12.8 93 93 A F H >X S+ 0 0 11 -4,-2.0 4,-1.3 1,-0.2 3,-0.9 0.880 104.1 56.6 -68.5 -41.2 -8.4 3.7 -9.1 94 94 A K H 3X S+ 0 0 27 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.742 94.9 70.5 -62.7 -24.8 -5.2 5.7 -8.8 95 95 A R H 3> S+ 0 0 116 -4,-0.4 4,-1.0 -3,-0.4 -1,-0.2 0.859 102.0 41.8 -62.2 -39.5 -7.3 8.8 -9.8 96 96 A K H S+ 0 0 0 -4,-1.3 5,-2.3 1,-0.3 4,-0.4 0.836 111.4 49.9 -63.9 -39.5 -6.2 8.1 -4.3 98 98 A E H <5S+ 0 0 89 -4,-2.5 3,-0.4 1,-0.2 -1,-0.3 0.818 112.0 49.2 -69.8 -32.6 -4.0 10.7 -6.0 99 99 A S H <5S+ 0 0 98 -4,-1.0 -2,-0.2 -3,-0.3 -1,-0.2 0.752 104.5 59.2 -76.3 -27.6 -6.8 13.3 -5.5 100 100 A Q T <5S- 0 0 57 -4,-1.6 -1,-0.2 2,-0.1 -2,-0.2 0.592 122.1-110.7 -73.5 -13.6 -7.1 12.2 -1.8 101 101 A G T 5S+ 0 0 66 -4,-0.4 2,-0.3 -3,-0.4 -3,-0.2 0.787 74.0 133.3 85.6 31.4 -3.4 13.3 -1.5 102 102 A Y < - 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