==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SIGNALING PROTEIN 14-JAN-10 2RQX . COMPND 2 MOLECULE: POLYMYXIN B RESISTANCE PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR S.C.LUO,C.CHEN . 81 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5826.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 50 61.7 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 . 32 39.5 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 . 1 1.2 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 . 8 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 6.2 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+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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 1 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 0 188 0, 0.0 2,-0.3 0, 0.0 44,-0.0 0.000 360.0 360.0 360.0 173.6 14.3 -1.7 -1.1 2 2 A E - 0 0 93 44,-0.1 44,-0.2 45,-0.1 2,-0.1 -0.540 360.0-154.8 -72.7 129.7 11.6 -1.9 -3.8 3 3 A W E -A 45 0A 52 42,-2.4 42,-1.1 -2,-0.3 2,-0.4 -0.435 4.7-136.0 -97.2 176.4 8.6 -4.0 -2.6 4 4 A W E -AB 44 22A 133 18,-1.6 18,-3.0 40,-0.2 40,-0.2 -0.972 13.0-132.3-137.9 122.8 6.1 -5.9 -4.8 5 5 A V E - B 0 21A 14 38,-1.6 37,-1.4 -2,-0.4 16,-0.2 -0.485 19.6-178.4 -73.3 141.5 2.3 -5.9 -4.2 6 6 A K E + 0 0 100 14,-2.4 2,-0.3 1,-0.4 -1,-0.1 0.648 69.6 2.8-110.7 -26.1 0.7 -9.4 -4.3 7 7 A K E - B 0 20A 112 13,-0.7 13,-2.0 33,-0.1 -1,-0.4 -0.986 60.7-172.3-154.8 160.8 -2.9 -8.4 -3.8 8 8 A V E - B 0 19A 46 -2,-0.3 2,-0.5 11,-0.2 11,-0.2 -0.945 11.9-151.7-161.2 137.6 -5.0 -5.1 -3.4 9 9 A Q E - B 0 18A 84 9,-2.3 9,-0.9 -2,-0.3 -2,-0.0 -0.941 26.7-123.4-114.3 125.7 -8.6 -4.2 -2.5 10 10 A D - 0 0 103 -2,-0.5 2,-3.1 1,-0.2 3,-0.3 0.005 47.5 -80.2 -55.9 172.9 -10.1 -1.0 -3.9 11 11 A N S S+ 0 0 39 1,-0.2 -1,-0.2 6,-0.1 6,-0.2 -0.237 70.8 152.3 -73.9 57.4 -11.5 1.5 -1.3 12 12 A A S S+ 0 0 83 -2,-3.1 -1,-0.2 1,-0.2 5,-0.1 0.691 70.1 58.2 -63.1 -12.6 -14.7 -0.5 -1.0 13 13 A S S S- 0 0 86 3,-0.5 -1,-0.2 -3,-0.3 -2,-0.1 0.923 130.5 -82.6 -83.2 -47.0 -14.9 1.0 2.5 14 14 A A S S- 0 0 74 2,-0.2 -3,-0.1 -3,-0.1 3,-0.1 -0.007 100.6 -13.9 172.9 -48.1 -14.9 4.7 1.5 15 15 A S S S+ 0 0 63 1,-0.1 2,-0.4 -5,-0.1 19,-0.2 0.085 106.7 93.5-166.1 33.0 -11.4 5.9 0.9 16 16 A L - 0 0 46 17,-0.2 -3,-0.5 -6,-0.1 2,-0.3 -0.920 47.3-172.3-138.1 112.2 -9.0 3.3 2.3 17 17 A C E - C 0 32A 3 15,-1.6 15,-3.3 -2,-0.4 2,-0.4 -0.758 15.7-138.8-102.3 150.5 -7.5 0.4 0.2 18 18 A R E -BC 9 31A 74 -9,-0.9 -9,-2.3 -2,-0.3 2,-0.4 -0.883 18.8-173.3-109.7 139.3 -5.5 -2.5 1.6 19 19 A V E -BC 8 30A 5 11,-1.8 11,-1.4 -2,-0.4 2,-0.7 -0.992 20.2-139.6-133.6 137.7 -2.3 -3.8 -0.2 20 20 A V E -BC 7 29A 19 -13,-2.0 -14,-2.4 -2,-0.4 -13,-0.7 -0.825 20.6-157.0 -96.1 113.7 -0.2 -6.9 0.6 21 21 A L E -BC 5 28A 17 7,-1.3 7,-1.3 -2,-0.7 2,-0.3 -0.797 6.6-160.1 -95.0 123.6 3.5 -6.0 0.1 22 22 A Q E -BC 4 27A 55 -18,-3.0 -18,-1.6 -2,-0.6 2,-0.3 -0.690 7.0-169.0 -99.1 153.9 5.8 -8.9 -0.5 23 23 A S E > - C 0 26A 36 3,-1.7 2,-3.4 -2,-0.3 3,-1.3 -0.764 66.9 -50.1-145.7 97.0 9.6 -8.9 -0.0 24 24 A G T 3 S- 0 0 83 -2,-0.3 -2,-0.0 1,-0.3 3,-0.0 -0.233 125.3 -30.5 72.1 -58.7 11.8 -11.7 -1.3 25 25 A A T 3 S+ 0 0 73 -2,-3.4 -1,-0.3 0, 0.0 0, 0.0 0.343 117.0 92.0-159.5 -34.1 9.4 -14.3 0.3 26 26 A L E < -C 23 0A 119 -3,-1.3 -3,-1.7 -4,-0.1 2,-0.3 -0.120 62.6-141.7 -65.5 171.8 7.9 -12.7 3.5 27 27 A E E -C 22 0A 69 -5,-0.2 2,-0.3 43,-0.2 -5,-0.2 -0.973 15.4-172.2-137.5 152.4 4.6 -10.9 3.3 28 28 A M E -C 21 0A 35 -7,-1.3 -7,-1.3 -2,-0.3 2,-0.4 -0.964 12.4-145.1-141.5 159.2 3.1 -7.7 4.9 29 29 A I E +CD 20 69A 6 40,-2.8 40,-2.3 -2,-0.3 2,-0.3 -0.978 21.0 172.6-127.4 138.0 -0.3 -6.0 5.1 30 30 A A E -CD 19 68A 2 -11,-1.4 -11,-1.8 -2,-0.4 2,-0.4 -0.992 31.6-122.9-148.2 140.2 -0.8 -2.2 5.2 31 31 A E E -CD 18 67A 31 36,-1.3 35,-2.6 -2,-0.3 36,-0.7 -0.645 31.3-159.3 -81.8 132.6 -3.8 0.2 5.0 32 32 A I E -CD 17 65A 3 -15,-3.3 -15,-1.6 -2,-0.4 2,-0.5 -0.877 10.8-158.8-114.6 147.1 -3.4 2.7 2.2 33 33 A E E + D 0 64A 116 31,-1.2 31,-0.7 -2,-0.3 2,-0.2 -0.881 40.9 119.2-126.5 99.9 -5.3 6.1 1.8 34 34 A A - 0 0 23 -2,-0.5 29,-0.1 -19,-0.2 -2,-0.0 -0.627 51.0-142.4-139.7-160.6 -5.4 7.4 -1.8 35 35 A C S S+ 0 0 110 -2,-0.2 -1,-0.1 -19,-0.0 -19,-0.0 0.378 85.8 75.2-149.5 -13.5 -7.9 8.3 -4.5 36 36 A R - 0 0 151 1,-0.1 25,-0.0 2,-0.0 -2,-0.0 0.861 62.7-173.8 -75.3 -32.9 -6.4 7.1 -7.8 37 37 A L + 0 0 61 1,-0.2 -1,-0.1 3,-0.0 -27,-0.0 0.770 43.9 127.1 46.0 21.7 -7.2 3.5 -7.0 38 38 A R + 0 0 165 2,-0.0 -1,-0.2 -28,-0.0 -28,-0.0 0.269 33.3 128.0 -90.3 13.8 -5.2 2.8 -10.1 39 39 A L + 0 0 38 4,-0.0 2,-0.3 1,-0.0 -31,-0.1 -0.175 35.3 178.8 -63.7 164.4 -3.0 0.4 -8.2 40 40 A R > - 0 0 163 -33,-0.1 3,-1.0 0, 0.0 -35,-0.2 -0.988 36.0 -76.1-161.1 165.1 -2.6 -3.1 -9.7 41 41 A E T 3 S+ 0 0 132 -2,-0.3 -35,-0.2 1,-0.2 3,-0.1 -0.392 114.9 32.9 -67.6 144.5 -0.8 -6.4 -9.0 42 42 A G T 3 S+ 0 0 47 -37,-1.4 2,-0.3 1,-0.3 -1,-0.2 0.630 82.0 154.7 85.4 12.1 2.9 -6.4 -9.8 43 43 A D < - 0 0 16 -3,-1.0 -38,-1.6 -38,-0.1 2,-0.7 -0.569 39.5-137.9 -75.8 132.2 3.2 -2.7 -8.8 44 44 A K E -A 4 0A 56 -2,-0.3 12,-1.2 -40,-0.2 2,-0.7 -0.797 15.7-163.8 -93.8 115.7 6.7 -1.8 -7.6 45 45 A L E -AE 3 55A 11 -42,-1.1 -42,-2.4 -2,-0.7 10,-0.2 -0.851 6.0-163.4-101.5 111.6 6.7 0.5 -4.5 46 46 A T E - E 0 54A 31 8,-2.2 8,-1.9 -2,-0.7 2,-0.3 -0.662 27.3-104.6 -92.2 150.2 10.0 2.2 -3.9 47 47 A P E - E 0 53A 60 0, 0.0 6,-0.2 0, 0.0 5,-0.1 -0.526 27.3-165.8 -74.0 132.1 10.9 3.9 -0.5 48 48 A L - 0 0 83 4,-1.8 5,-0.1 -2,-0.3 14,-0.0 0.962 47.8 -89.3 -82.2 -68.5 10.7 7.7 -0.5 49 49 A A S S+ 0 0 94 3,-0.3 4,-0.0 0, 0.0 -1,-0.0 0.051 109.8 31.5-171.3 -63.9 12.4 8.6 2.8 50 50 A D S S- 0 0 111 -3,-0.0 0, 0.0 0, 0.0 0, 0.0 0.930 128.5 -65.5 -80.7 -46.7 10.3 8.8 6.0 51 51 A A S S+ 0 0 38 0, 0.0 -3,-0.1 0, 0.0 0, 0.0 0.238 96.5 114.9-176.2 -29.8 7.8 6.1 5.1 52 52 A R - 0 0 100 -5,-0.1 -4,-1.8 12,-0.1 -3,-0.3 0.042 51.5-146.8 -49.6 170.7 5.7 7.3 2.0 53 53 A Y E -EF 47 63A 44 10,-1.2 10,-1.4 -6,-0.2 2,-0.5 -0.998 7.4-143.8-145.4 148.5 6.2 5.2 -1.1 54 54 A C E > -EF 46 62A 7 -8,-1.9 -8,-2.2 -2,-0.3 3,-0.7 -0.949 15.9-148.2-116.0 124.1 6.1 5.9 -4.9 55 55 A L E > S+E 45 0A 16 6,-1.4 3,-1.2 -2,-0.5 6,-0.3 -0.651 81.5 13.4 -90.5 147.9 4.6 3.4 -7.3 56 56 A N T 3 S- 0 0 94 -12,-1.2 -1,-0.2 -2,-0.3 -11,-0.1 0.761 121.9 -82.0 63.1 21.8 6.0 3.0 -10.9 57 57 A N T < S+ 0 0 85 -3,-0.7 -1,-0.2 -13,-0.6 -2,-0.1 0.909 100.0 128.2 51.1 42.0 9.0 5.1 -9.8 58 58 A N X - 0 0 49 -3,-1.2 3,-2.1 3,-0.2 -3,-0.3 -0.807 51.5-157.3-131.2 92.2 6.9 8.3 -10.3 59 59 A P T 3 S+ 0 0 100 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.592 90.6 71.4 -45.7 -6.6 6.8 10.6 -7.3 60 60 A T T 3 S+ 0 0 96 1,-0.2 2,-1.3 -5,-0.1 -3,-0.0 0.916 94.4 49.3 -79.5 -42.7 3.5 11.9 -8.8 61 61 A Q S < S+ 0 0 28 -3,-2.1 -6,-1.4 -6,-0.3 -1,-0.2 -0.433 85.4 143.3 -92.4 62.2 1.5 8.8 -7.9 62 62 A T E -F 54 0A 57 -2,-1.3 2,-0.3 -3,-0.4 -8,-0.2 -0.509 27.3-169.7 -97.1 169.7 2.6 8.6 -4.3 63 63 A L E -F 53 0A 17 -10,-1.4 -10,-1.2 -2,-0.2 2,-0.4 -0.950 18.8-119.7-151.0 169.4 0.6 7.5 -1.2 64 64 A K E -D 33 0A 116 -31,-0.7 -31,-1.2 -2,-0.3 2,-0.3 -0.949 21.3-131.8-119.7 136.4 0.7 7.4 2.6 65 65 A I E -D 32 0A 56 -2,-0.4 -33,-0.2 -33,-0.2 3,-0.1 -0.649 12.1-167.7 -85.0 138.7 0.6 4.3 4.8 66 66 A R E S- 0 0 171 -35,-2.6 -1,-0.1 -2,-0.3 2,-0.1 0.764 78.3 -12.6 -95.1 -28.9 -1.9 4.4 7.7 67 67 A N E -D 31 0A 64 -36,-0.7 -36,-1.3 2,-0.0 -1,-0.2 -0.550 64.3-156.4-173.7 102.3 -0.5 1.3 9.4 68 68 A A E -D 30 0A 59 -38,-0.2 2,-0.3 -2,-0.1 -38,-0.3 -0.519 15.4-170.1 -81.6 152.2 1.9 -1.3 8.0 69 69 A T E -D 29 0A 9 -40,-2.3 -40,-2.8 -2,-0.2 2,-2.2 -0.999 34.4-118.8-143.5 145.1 1.9 -4.9 9.5 70 70 A H S S- 0 0 144 -2,-0.3 -43,-0.2 -42,-0.2 -42,-0.2 -0.131 71.4 -84.9 -76.0 47.7 4.2 -7.9 9.1 71 71 A Y - 0 0 95 -2,-2.2 -1,-0.2 -42,-0.2 2,-0.1 0.972 67.4-170.9 50.3 60.9 1.2 -9.9 7.7 72 72 A S > - 0 0 58 1,-0.1 4,-2.5 -43,-0.1 5,-0.3 -0.452 30.3-123.7 -81.0 158.0 0.0 -10.9 11.2 73 73 A S H > S+ 0 0 92 2,-0.2 4,-2.9 1,-0.2 5,-0.4 0.935 111.5 52.2 -68.4 -43.6 -2.8 -13.5 11.6 74 74 A E H > S+ 0 0 120 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.927 113.7 44.2 -59.3 -42.6 -5.0 -11.1 13.6 75 75 A R H > S+ 0 0 117 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.960 117.1 43.6 -68.6 -49.1 -4.7 -8.4 10.9 76 76 A W H X S+ 0 0 77 -4,-2.5 4,-1.1 1,-0.2 -2,-0.2 0.860 121.1 42.5 -65.7 -31.7 -5.2 -10.9 8.0 77 77 A T H < S+ 0 0 73 -4,-2.9 -2,-0.2 -5,-0.3 -1,-0.2 0.826 119.8 42.2 -83.7 -31.1 -8.1 -12.5 9.9 78 78 A N H < S+ 0 0 97 -4,-2.5 3,-0.3 -5,-0.4 -2,-0.2 0.738 119.2 46.5 -85.8 -22.3 -9.5 -9.2 11.1 79 79 A A H < S+ 0 0 33 -4,-2.6 2,-0.7 -5,-0.2 -3,-0.2 0.962 118.8 34.1 -82.3 -68.3 -9.0 -7.5 7.7 80 80 A D < 0 0 86 -4,-1.1 -1,-0.2 -5,-0.3 -2,-0.1 0.055 360.0 360.0 -76.5 33.5 -10.3 -10.1 5.2 81 81 A K 0 0 214 -2,-0.7 -1,-0.2 -3,-0.3 -2,-0.1 0.962 360.0 360.0 -53.5 360.0 -12.9 -11.1 7.8