==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 15-DEC-11 2LN3 . COMPND 2 MOLECULE: DE NOVO DESIGNED PROTEIN OR135; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR G.LIU,R.KOGA,N.KOGA,R.XIAO,H.LEE,H.JANJUA,E.KOHAN,T.B.ACTON, . 83 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5806.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 69 83.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 16.9 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 1.2 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 21.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.4 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 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 0 204 0, 0.0 2,-0.2 0, 0.0 27,-0.0 0.000 360.0 360.0 360.0 150.1 -17.3 -7.1 5.3 2 2 A G - 0 0 47 25,-0.1 2,-0.8 2,-0.0 26,-0.0 -0.654 360.0 -86.7 148.8 155.9 -16.5 -4.5 2.6 3 3 A L - 0 0 162 -2,-0.2 2,-1.9 1,-0.0 24,-0.0 -0.825 36.5-138.9 -90.9 108.0 -15.8 -4.1 -1.1 4 4 A T - 0 0 55 -2,-0.8 25,-0.2 25,-0.1 -1,-0.0 -0.541 31.5-162.5 -68.9 81.4 -12.0 -4.5 -1.6 5 5 A R - 0 0 154 -2,-1.9 25,-1.9 23,-0.3 2,-0.6 -0.277 15.0-126.7 -66.1 158.2 -11.7 -1.6 -4.1 6 6 A T E -a 30 0A 70 23,-0.1 2,-0.7 65,-0.0 25,-0.2 -0.934 21.8-169.1-116.6 105.4 -8.6 -1.2 -6.4 7 7 A I E -a 31 0A 35 23,-2.3 25,-2.5 -2,-0.6 2,-0.7 -0.885 1.0-168.0 -98.4 112.9 -7.1 2.3 -6.2 8 8 A T E +a 32 0A 89 -2,-0.7 2,-0.3 23,-0.2 25,-0.2 -0.905 22.3 158.5-105.0 108.2 -4.5 2.9 -9.0 9 9 A S E -a 33 0A 16 23,-2.0 25,-2.2 -2,-0.7 -2,-0.0 -0.976 46.9-144.9-134.1 147.8 -2.5 6.1 -8.3 10 10 A Q S S+ 0 0 152 -2,-0.3 2,-0.5 23,-0.2 23,-0.1 0.378 91.3 74.7 -89.1 -0.4 0.9 7.5 -9.3 11 11 A N > - 0 0 56 1,-0.1 4,-0.7 24,-0.0 -1,-0.1 -0.975 59.8-172.6-114.1 114.5 1.2 9.0 -5.8 12 12 A K H > S+ 0 0 7 -2,-0.5 4,-1.3 2,-0.2 -1,-0.1 0.755 77.9 69.9 -75.1 -24.6 2.0 6.4 -3.0 13 13 A E H >> S+ 0 0 113 1,-0.2 4,-1.7 2,-0.2 3,-0.6 0.925 99.2 45.5 -63.8 -49.6 1.5 8.9 -0.1 14 14 A E H 3> S+ 0 0 70 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.874 109.8 57.9 -58.0 -36.1 -2.3 9.3 -0.6 15 15 A L H 3X S+ 0 0 0 -4,-0.7 4,-1.4 1,-0.2 -1,-0.2 0.808 104.4 51.7 -65.9 -30.8 -2.4 5.4 -0.8 16 16 A L H S+ 0 0 26 -4,-1.9 5,-2.5 -3,-0.4 4,-1.2 0.934 117.5 47.0 -70.8 -45.8 -9.5 1.2 5.7 23 23 A I H <5S+ 0 0 10 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.874 107.8 56.9 -69.4 -38.0 -7.4 -1.0 8.1 24 24 A S H <5S+ 0 0 100 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.838 110.1 45.7 -58.8 -37.4 -8.3 1.1 11.2 25 25 A Q H <5S- 0 0 129 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.747 124.2-108.3 -75.1 -25.6 -12.0 0.4 10.4 26 26 A G T <5S+ 0 0 29 -4,-1.2 2,-0.3 1,-0.3 -3,-0.2 0.743 72.4 139.1 97.0 34.9 -11.1 -3.3 9.8 27 27 A L < - 0 0 41 -5,-2.5 47,-0.6 47,-0.2 2,-0.4 -0.782 53.5-122.0-110.9 151.0 -11.6 -3.3 6.0 28 28 A D E - B 0 73A 36 -2,-0.3 2,-0.3 45,-0.2 -23,-0.3 -0.765 32.7-173.3 -89.6 139.3 -9.5 -4.9 3.2 29 29 A L E - B 0 72A 0 43,-1.8 43,-2.8 -2,-0.4 2,-0.4 -0.969 15.2-153.9-134.7 144.7 -8.1 -2.5 0.6 30 30 A E E +aB 6 71A 11 -25,-1.9 -23,-2.3 -2,-0.3 2,-0.3 -0.993 19.6 173.1-122.0 124.0 -6.2 -3.0 -2.7 31 31 A V E -aB 7 70A 0 39,-2.1 39,-2.0 -2,-0.4 2,-0.4 -0.940 15.5-161.1-126.3 151.0 -3.9 -0.3 -4.0 32 32 A E E -aB 8 69A 8 -25,-2.5 -23,-2.0 -2,-0.3 2,-0.8 -0.990 14.8-141.8-134.1 122.6 -1.4 -0.2 -7.0 33 33 A F E -aB 9 68A 1 35,-2.5 2,-1.4 -2,-0.4 35,-0.7 -0.792 12.5-151.2 -86.2 110.3 1.4 2.3 -7.2 34 34 A D + 0 0 47 -25,-2.2 2,-0.3 -2,-0.8 33,-0.1 -0.667 57.0 95.7 -87.1 81.8 1.7 3.4 -10.9 35 35 A S - 0 0 30 -2,-1.4 33,-0.4 31,-0.2 -2,-0.1 -0.946 58.1-152.1-163.3 153.4 5.4 4.3 -11.1 36 36 A T + 0 0 91 -2,-0.3 2,-0.7 31,-0.1 31,-0.1 0.040 61.5 118.8-114.4 20.1 8.7 2.6 -12.2 37 37 A D > - 0 0 72 1,-0.2 4,-2.1 2,-0.0 3,-0.4 -0.830 53.5-155.4 -93.4 110.0 10.9 4.8 -9.8 38 38 A D H > S+ 0 0 119 -2,-0.7 4,-2.3 1,-0.2 -1,-0.2 0.827 90.5 55.2 -50.1 -42.5 12.6 2.4 -7.3 39 39 A K H > S+ 0 0 160 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.885 110.8 43.0 -64.6 -44.1 13.0 5.2 -4.6 40 40 A E H > S+ 0 0 74 -3,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.860 113.7 52.9 -67.8 -38.6 9.2 6.0 -4.5 41 41 A I H X S+ 0 0 4 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.867 103.7 57.9 -63.9 -37.9 8.4 2.2 -4.6 42 42 A E H X S+ 0 0 113 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.927 108.4 45.2 -56.1 -48.9 10.8 1.7 -1.5 43 43 A E H X S+ 0 0 76 -4,-1.4 4,-1.8 1,-0.2 -1,-0.2 0.849 112.1 52.3 -64.2 -38.5 8.7 4.2 0.5 44 44 A F H X S+ 0 0 0 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.944 114.4 42.3 -62.8 -50.7 5.4 2.5 -0.7 45 45 A E H X S+ 0 0 30 -4,-2.7 4,-2.6 2,-0.2 3,-0.4 0.977 115.4 45.8 -58.3 -63.2 6.6 -1.0 0.4 46 46 A R H X S+ 0 0 184 -4,-2.5 4,-2.0 1,-0.3 -1,-0.2 0.794 115.4 47.0 -59.1 -37.7 8.2 -0.1 3.7 47 47 A D H X S+ 0 0 55 -4,-1.8 4,-2.2 -5,-0.2 -1,-0.3 0.845 113.5 47.6 -72.9 -36.6 5.2 2.0 4.9 48 48 A M H X S+ 0 0 0 -4,-1.8 4,-2.1 -3,-0.4 -2,-0.2 0.867 116.1 45.2 -68.9 -39.6 2.6 -0.6 3.8 49 49 A E H X S+ 0 0 82 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.893 112.9 51.1 -64.3 -43.2 4.7 -3.3 5.6 50 50 A D H X S+ 0 0 56 -4,-2.0 4,-2.5 -5,-0.3 -2,-0.2 0.882 110.0 49.7 -64.1 -41.1 5.0 -0.9 8.6 51 51 A L H X S+ 0 0 6 -4,-2.2 4,-2.1 2,-0.2 5,-0.2 0.941 110.1 50.5 -58.8 -51.2 1.3 -0.4 8.6 52 52 A A H X>S+ 0 0 9 -4,-2.1 5,-1.7 2,-0.2 4,-1.0 0.853 111.8 48.6 -56.5 -42.1 0.7 -4.2 8.5 53 53 A K H ><5S+ 0 0 120 -4,-2.2 3,-0.7 2,-0.2 -2,-0.2 0.974 112.6 45.9 -60.4 -57.6 3.1 -4.7 11.5 54 54 A K H 3<5S+ 0 0 137 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.778 120.8 39.9 -60.1 -32.1 1.5 -1.9 13.7 55 55 A T H 3<5S- 0 0 56 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.566 107.9-124.0 -94.9 -12.8 -2.0 -3.3 12.9 56 56 A G T <<5 + 0 0 14 -4,-1.0 -3,-0.2 -3,-0.7 2,-0.2 0.694 69.9 122.5 75.5 21.5 -1.0 -7.0 13.1 57 57 A V < - 0 0 20 -5,-1.7 -1,-0.2 -6,-0.2 2,-0.2 -0.502 55.8-122.1-104.9 174.2 -2.3 -7.7 9.5 58 58 A Q - 0 0 113 15,-0.5 15,-1.8 -2,-0.2 2,-0.2 -0.681 17.6-143.5-111.0 169.3 -0.6 -9.2 6.3 59 59 A I E -C 72 0A 45 -2,-0.2 2,-0.4 13,-0.2 13,-0.2 -0.772 6.9-139.0-124.1 171.8 -0.1 -7.8 2.8 60 60 A Q E -C 71 0A 95 11,-1.0 11,-2.1 -2,-0.2 2,-0.5 -0.894 16.8-163.0-135.5 101.1 0.0 -9.2 -0.8 61 61 A K E +C 70 0A 63 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.766 14.7 171.1 -85.0 128.3 2.7 -7.8 -3.1 62 62 A Q E -C 69 0A 118 7,-2.1 7,-2.8 -2,-0.5 2,-0.8 -0.972 26.8-142.2-138.8 121.2 2.2 -8.4 -6.9 63 63 A W E -C 68 0A 113 -2,-0.4 2,-0.8 5,-0.2 5,-0.2 -0.784 14.3-165.4 -85.7 111.3 4.3 -6.8 -9.6 64 64 A Q E > S-C 67 0A 89 3,-2.6 2,-2.2 -2,-0.8 3,-1.9 -0.867 72.9 -46.9-100.6 97.5 1.9 -5.9 -12.5 65 65 A G T 3 S- 0 0 77 -2,-0.8 -2,-0.1 1,-0.3 3,-0.1 -0.503 123.4 -36.4 72.5 -74.7 4.3 -5.3 -15.4 66 66 A N T 3 S+ 0 0 86 -2,-2.2 2,-0.5 -31,-0.0 -1,-0.3 0.041 117.6 106.9-162.8 24.9 6.5 -3.0 -13.2 67 67 A K E < - C 0 64A 49 -3,-1.9 -3,-2.6 -33,-0.1 2,-0.8 -0.962 68.9-129.7-117.3 120.1 3.7 -1.4 -11.1 68 68 A L E -BC 33 63A 0 -35,-0.7 -35,-2.5 -2,-0.5 2,-0.6 -0.616 20.9-168.5 -85.9 108.3 3.5 -2.6 -7.5 69 69 A R E -BC 32 62A 71 -7,-2.8 -7,-2.1 -2,-0.8 2,-0.5 -0.871 4.7-172.1 -92.8 115.3 0.0 -3.7 -6.4 70 70 A I E -BC 31 61A 0 -39,-2.0 -39,-2.1 -2,-0.6 2,-0.6 -0.960 7.7-159.7-111.8 117.0 -0.2 -4.3 -2.6 71 71 A R E -BC 30 60A 124 -11,-2.1 -11,-1.0 -2,-0.5 2,-0.4 -0.890 10.5-155.1 -95.5 120.8 -3.5 -5.8 -1.3 72 72 A L E -BC 29 59A 1 -43,-2.8 -43,-1.8 -2,-0.6 2,-0.8 -0.819 4.6-150.9 -98.3 132.1 -3.9 -5.1 2.5 73 73 A K E +B 28 0A 63 -15,-1.8 -15,-0.5 -2,-0.4 3,-0.3 -0.738 21.6 170.0-110.5 81.6 -6.1 -7.5 4.6 74 74 A G S S+ 0 0 15 -2,-0.8 2,-0.7 -47,-0.6 -46,-0.2 0.849 81.7 46.1 -55.5 -40.1 -7.5 -5.4 7.4 75 75 A S S S+ 0 0 51 1,-0.2 -1,-0.3 -3,-0.2 -47,-0.1 -0.847 70.1 157.4-106.4 87.5 -9.8 -8.3 8.3 76 76 A L - 0 0 59 -2,-0.7 -1,-0.2 -3,-0.3 2,-0.1 0.983 62.0 -75.5 -71.5 -75.3 -7.4 -11.3 8.2 77 77 A E - 0 0 109 2,-0.2 -1,-0.1 0, 0.0 0, 0.0 -0.214 67.8 -54.4-150.2-106.1 -9.3 -13.8 10.5 78 78 A H S S+ 0 0 147 -2,-0.1 2,-0.3 -3,-0.1 -3,-0.0 0.490 75.5 127.8-132.1 -10.8 -9.8 -13.9 14.4 79 79 A H - 0 0 71 1,-0.2 -2,-0.2 2,-0.0 -3,-0.1 -0.396 30.3-175.5 -67.2 118.7 -6.3 -13.8 16.1 80 80 A H + 0 0 183 -2,-0.3 2,-0.2 3,-0.1 -1,-0.2 0.310 41.5 129.2 -95.0 4.7 -6.3 -11.0 18.8 81 81 A H S S- 0 0 137 1,-0.1 -2,-0.0 -25,-0.1 0, 0.0 -0.488 73.6-117.7 -59.7 127.8 -2.6 -11.7 19.5 82 82 A H 0 0 177 1,-0.3 -1,-0.1 -2,-0.2 -3,-0.0 0.801 360.0 360.0 -40.2 -47.3 -0.7 -8.3 19.3 83 83 A H 0 0 135 -27,-0.0 -1,-0.3 -28,-0.0 -27,-0.1 -0.623 360.0 360.0-139.1 360.0 1.3 -9.7 16.3