==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 05-FEB-03 1NWA . COMPND 2 MOLECULE: PEPTIDE METHIONINE SULFOXIDE REDUCTASE MSRA; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.B.TAYLOR,D.M.BENGLIS JR.,S.DHANDAYUTHAPANI,P.J.HART,TB . 168 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8790.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 101 60.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 16.7 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 . 2 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 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 20.2 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 1 0 0 0 1 0 0 1 0 0 0 0 0 1 0 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 1 1 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 R 0 0 286 0, 0.0 2,-0.3 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -32.1 9.3 -13.7 -8.9 2 0 A H > - 0 0 112 1,-0.1 3,-1.8 0, 0.0 0, 0.0 -0.963 360.0-104.2-144.0 169.0 7.4 -11.0 -10.8 3 1 A M T 3 S+ 0 0 182 -2,-0.3 -1,-0.1 1,-0.3 0, 0.0 0.855 119.7 40.1 -58.1 -39.2 7.9 -7.4 -11.8 4 2 A T T 3 S+ 0 0 58 57,-0.0 -1,-0.3 -3,-0.0 59,-0.2 0.079 79.9 145.5-103.4 23.6 5.6 -6.0 -9.2 5 3 A S < - 0 0 32 -3,-1.8 0, 0.0 1,-0.1 0, 0.0 -0.257 65.6 -84.2 -50.4 143.6 6.6 -8.3 -6.3 6 4 A N - 0 0 86 55,-0.1 2,-0.2 1,-0.1 55,-0.2 -0.184 49.8-143.8 -53.1 143.1 6.4 -6.6 -3.0 7 5 A Q E -A 60 0A 63 53,-2.7 53,-2.6 -3,-0.1 2,-0.3 -0.693 6.5-138.4-109.8 166.7 9.6 -4.6 -2.2 8 6 A K E -A 59 0A 84 -2,-0.2 2,-0.3 51,-0.2 93,-0.3 -0.953 16.0-179.5-132.0 144.9 11.4 -4.0 1.1 9 7 A A E -A 58 0A 1 49,-2.0 49,-3.0 -2,-0.3 2,-0.4 -0.975 15.2-153.7-137.5 150.0 13.1 -1.1 2.8 10 8 A I E +AB 57 99A 2 89,-0.9 89,-2.6 -2,-0.3 2,-0.4 -0.991 22.9 177.5-123.6 119.9 14.9 -0.6 6.1 11 9 A L E -AB 56 98A 1 45,-2.3 45,-3.0 -2,-0.4 2,-0.4 -0.959 13.8-164.8-124.5 142.7 14.8 3.0 7.4 12 10 A A E + B 0 97A 0 85,-2.9 85,-2.5 -2,-0.4 43,-0.2 -0.993 25.5 145.2-129.1 129.1 16.2 4.4 10.7 13 11 A G E - B 0 96A 0 1,-0.5 2,-0.3 -2,-0.4 83,-0.2 0.081 64.6 -68.8-156.5 34.0 15.2 7.8 12.0 14 12 A G S S+ 0 0 1 81,-0.6 -1,-0.5 40,-0.5 81,-0.1 -0.770 103.0 21.4 114.5-159.4 15.1 7.8 15.8 15 13 A C >> - 0 0 8 -2,-0.3 4,-1.5 71,-0.2 3,-0.7 -0.208 69.3-142.8 -44.1 120.0 12.8 6.2 18.3 16 14 A F H 3> S+ 0 0 1 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.712 91.3 70.5 -72.1 -16.9 11.3 3.3 16.3 17 15 A W H 3> S+ 0 0 34 1,-0.2 4,-1.9 2,-0.2 130,-0.3 0.943 105.1 39.1 -59.6 -48.4 7.9 3.6 18.0 18 16 A G H <> S+ 0 0 0 -3,-0.7 4,-1.8 2,-0.2 5,-0.3 0.892 113.8 53.5 -72.5 -40.3 7.2 6.8 16.2 19 17 A L H X S+ 0 0 1 -4,-1.5 4,-2.2 1,-0.2 5,-0.2 0.945 112.7 44.4 -62.0 -44.4 8.7 5.9 12.9 20 18 A Q H X S+ 0 0 1 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.936 109.3 56.2 -63.6 -44.8 6.6 2.7 12.7 21 19 A D H < S+ 0 0 34 -4,-1.9 4,-0.3 -5,-0.2 -1,-0.2 0.833 114.2 38.6 -62.0 -33.9 3.4 4.4 13.8 22 20 A L H >< S+ 0 0 47 -4,-1.8 3,-0.8 2,-0.1 -1,-0.2 0.897 118.0 46.5 -81.6 -41.7 3.6 7.0 11.0 23 21 A I H >< S+ 0 0 3 -4,-2.2 3,-2.1 -5,-0.3 -2,-0.2 0.858 98.8 69.1 -69.6 -33.8 4.9 4.7 8.2 24 22 A R T 3< S+ 0 0 65 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.1 0.737 99.9 49.3 -60.4 -24.5 2.5 1.9 8.8 25 23 A N T < S+ 0 0 114 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.2 0.367 83.2 117.5 -98.4 4.9 -0.5 4.0 7.6 26 24 A Q S X S- 0 0 40 -3,-2.1 3,-1.9 -4,-0.2 39,-0.1 -0.384 78.4 -93.4 -71.2 144.9 1.1 5.2 4.3 27 25 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.309 110.0 18.3 -55.2 136.4 -0.5 4.1 1.1 28 26 A G T 3 S+ 0 0 16 1,-0.3 33,-2.6 37,-0.1 2,-0.6 0.361 85.3 133.3 84.8 -5.2 1.0 0.9 -0.3 29 27 A V E < +C 60 0A 23 -3,-1.9 -1,-0.3 31,-0.2 31,-0.3 -0.728 28.6 179.1 -81.4 118.4 2.6 -0.2 2.9 30 28 A V E - 0 0 86 29,-2.5 2,-0.3 -2,-0.6 30,-0.2 0.824 61.9 -10.0 -85.8 -43.9 1.7 -3.9 3.4 31 29 A S E -C 59 0A 67 28,-1.6 28,-2.9 2,-0.0 -1,-0.3 -0.989 56.3-168.9-156.0 152.9 3.6 -4.6 6.6 32 30 A T E +C 58 0A 17 -2,-0.3 2,-0.3 26,-0.2 26,-0.2 -0.969 5.0 176.9-140.1 157.6 6.1 -3.1 9.0 33 31 A R E -C 57 0A 70 24,-1.6 24,-2.7 -2,-0.3 2,-0.2 -0.966 22.7-128.0-153.4 152.7 8.2 -4.3 12.0 34 32 A V E +C 56 0A 0 -2,-0.3 105,-2.5 22,-0.2 2,-0.3 -0.673 41.1 126.9-104.6 159.5 10.8 -2.7 14.2 35 33 A G E -CD 55 138A 0 20,-2.1 20,-2.7 103,-0.3 2,-0.4 -0.941 53.8 -70.3-179.8-166.6 14.2 -3.9 15.1 36 34 A Y E +CD 54 137A 0 101,-2.2 101,-2.7 -2,-0.3 2,-0.3 -0.972 51.3 155.2-122.0 128.5 18.0 -3.2 15.2 37 35 A S E +CD 53 136A 0 16,-2.2 16,-2.8 -2,-0.4 99,-0.1 -0.989 42.3 45.4-155.3 153.8 20.1 -2.9 12.1 38 36 A G S S+ 0 0 34 97,-0.6 2,-0.1 -2,-0.3 98,-0.1 0.357 90.0 96.2 94.7 -1.8 23.3 -1.4 10.6 39 37 A G S S- 0 0 27 96,-0.2 -1,-0.3 2,-0.1 96,-0.1 -0.082 76.8-100.5-106.5-157.1 25.5 -2.4 13.6 40 38 A N S S+ 0 0 103 9,-0.2 10,-0.1 -3,-0.1 -2,-0.1 0.923 78.3 73.2 -97.8 -58.5 27.9 -5.1 14.6 41 39 A I - 0 0 46 1,-0.1 3,-0.4 8,-0.1 -2,-0.1 -0.251 67.1-125.1 -82.3 149.1 26.6 -7.7 17.0 42 40 A P S S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.350 87.4 26.9 -78.4 163.9 24.2 -10.6 16.3 43 41 A N S S- 0 0 117 1,-0.1 5,-0.1 -2,-0.1 -2,-0.1 0.835 84.5-167.2 54.6 44.8 21.0 -11.3 18.2 44 42 A A - 0 0 7 -3,-0.4 5,-0.3 -8,-0.1 2,-0.3 -0.233 10.2-179.9 -69.9 145.5 20.6 -7.7 19.1 45 43 A T - 0 0 51 3,-2.1 3,-0.1 94,-0.1 94,-0.1 -0.835 44.9 -93.0-134.6 173.9 18.0 -6.6 21.7 46 44 A Y S S+ 0 0 91 -2,-0.3 3,-0.3 1,-0.2 -2,-0.0 0.909 127.3 39.6 -56.3 -46.7 16.8 -3.4 23.3 47 45 A R S S+ 0 0 245 1,-0.2 2,-0.3 2,-0.1 -1,-0.2 0.719 127.8 32.7 -74.1 -25.4 19.3 -3.7 26.2 48 46 A N + 0 0 93 1,-0.1 -3,-2.1 -3,-0.1 -1,-0.2 -0.784 68.2 123.8-144.4 84.8 22.2 -5.0 24.0 49 47 A H > - 0 0 18 -2,-0.3 3,-2.6 -3,-0.3 -9,-0.2 0.261 42.6-162.5-131.8 15.1 22.4 -3.7 20.4 50 48 A G T 3 S- 0 0 42 1,-0.3 -1,-0.2 -11,-0.1 43,-0.1 -0.118 71.9 -10.6 49.6-128.0 25.8 -2.3 20.1 51 49 A T T 3 S+ 0 0 66 2,-0.1 -1,-0.3 41,-0.0 2,-0.1 0.279 102.0 123.7 -91.7 8.7 26.2 0.1 17.1 52 50 A H < - 0 0 4 -3,-2.6 2,-0.3 -14,-0.1 -14,-0.2 -0.392 57.0-130.1 -65.0 146.5 22.9 -0.9 15.6 53 51 A A E - C 0 37A 0 -16,-2.8 -16,-2.2 41,-0.1 2,-0.4 -0.731 24.2-108.6 -86.6 146.6 20.3 1.7 14.8 54 52 A E E + C 0 36A 3 39,-3.0 -40,-0.5 -2,-0.3 -41,-0.4 -0.649 58.3 173.4 -67.8 128.7 16.6 1.4 15.8 55 53 A A E - C 0 35A 0 -20,-2.7 -20,-2.1 -2,-0.4 2,-0.4 -0.898 34.6-132.5-144.1 162.6 15.0 0.8 12.5 56 54 A V E -AC 11 34A 0 -45,-3.0 -45,-2.3 -2,-0.3 2,-0.5 -0.990 13.6-149.4-122.8 125.9 11.8 -0.1 10.7 57 55 A E E -AC 10 33A 19 -24,-2.7 -24,-1.6 -2,-0.4 2,-0.4 -0.881 20.4-164.2 -92.6 130.3 11.6 -2.8 8.0 58 56 A I E -AC 9 32A 0 -49,-3.0 -49,-2.0 -2,-0.5 2,-0.5 -0.958 13.5-162.0-122.9 125.0 8.8 -1.9 5.5 59 57 A I E +AC 8 31A 39 -28,-2.9 -29,-2.5 -2,-0.4 -28,-1.6 -0.938 24.9 176.9-104.1 129.5 7.2 -4.2 2.9 60 58 A F E -AC 7 29A 0 -53,-2.6 -53,-2.7 -2,-0.5 -31,-0.2 -0.951 35.0-119.8-138.7 155.2 5.4 -2.2 0.2 61 59 A D >> - 0 0 42 -33,-2.6 4,-2.4 -2,-0.3 3,-1.8 -0.822 20.7-152.3 -95.4 113.6 3.5 -2.7 -3.0 62 60 A P T 34 S+ 0 0 30 0, 0.0 -1,-0.1 0, 0.0 -57,-0.1 0.430 92.9 57.2 -74.8 1.8 5.3 -1.0 -5.9 63 61 A T T 34 S+ 0 0 92 -59,-0.2 3,-0.1 -35,-0.1 -35,-0.0 0.424 114.6 38.2-100.7 -6.1 2.1 -0.4 -7.9 64 62 A V T <4 S- 0 0 87 -3,-1.8 2,-0.2 1,-0.3 -35,-0.1 0.715 135.1 -5.0-110.0 -42.4 0.5 1.5 -5.0 65 63 A T < - 0 0 9 -4,-2.4 -1,-0.3 -37,-0.2 2,-0.3 -0.707 69.9-141.5-132.1-172.4 3.5 3.4 -3.7 66 64 A D > - 0 0 65 -2,-0.2 4,-2.2 -3,-0.1 5,-0.2 -0.958 30.7 -99.7-149.4 170.0 7.2 3.4 -4.6 67 65 A Y H > S+ 0 0 9 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.917 120.0 52.4 -59.3 -45.3 10.6 3.6 -2.9 68 66 A R H > S+ 0 0 29 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.900 109.1 49.6 -56.2 -45.7 11.0 7.3 -3.7 69 67 A T H > S+ 0 0 42 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.913 110.7 50.1 -62.3 -42.0 7.6 8.2 -2.2 70 68 A L H X S+ 0 0 5 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.917 111.1 49.1 -64.1 -41.2 8.4 6.3 0.9 71 69 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.898 107.7 53.9 -65.2 -39.0 11.8 8.1 1.2 72 70 A E H X S+ 0 0 43 -4,-2.5 4,-0.7 2,-0.2 -1,-0.2 0.925 111.4 46.1 -60.8 -41.5 10.1 11.5 0.7 73 71 A F H >X S+ 0 0 22 -4,-2.2 4,-1.1 2,-0.2 3,-1.0 0.938 109.0 55.3 -66.0 -42.9 7.7 10.6 3.6 74 72 A F H >X S+ 0 0 0 -4,-2.6 3,-0.9 1,-0.3 4,-0.9 0.926 108.2 48.5 -50.2 -49.6 10.7 9.4 5.8 75 73 A F H 3< S+ 0 0 1 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.655 109.4 55.1 -71.0 -12.9 12.4 12.8 5.3 76 74 A Q H << S+ 0 0 37 -3,-1.0 84,-2.5 -4,-0.7 -1,-0.2 0.645 109.7 44.3 -88.9 -18.6 9.1 14.5 6.2 77 75 A I H << S+ 0 0 0 -4,-1.1 81,-0.9 -3,-0.9 2,-0.3 0.512 113.8 38.5-110.7 -8.9 8.7 12.7 9.6 78 76 A H S < S- 0 0 0 -4,-0.9 -1,-0.1 79,-0.2 -64,-0.1 -0.965 83.8-110.9-137.9 152.1 12.1 12.8 11.2 79 77 A D > - 0 0 30 -2,-0.3 3,-0.7 -66,-0.2 8,-0.1 -0.786 28.0-169.8 -83.0 112.8 14.8 15.5 11.2 80 78 A P T 3 S+ 0 0 0 0, 0.0 47,-2.8 0, 0.0 48,-0.6 0.206 71.1 75.7 -87.5 14.9 17.6 14.1 9.0 81 79 A T T 3 S+ 0 0 30 45,-0.2 2,-0.5 46,-0.1 44,-0.1 0.401 72.0 87.5-110.7 0.7 20.1 16.9 10.0 82 80 A T S X S- 0 0 39 -3,-0.7 3,-0.8 3,-0.2 2,-0.4 -0.886 73.6-132.1-108.6 126.9 21.1 15.8 13.5 83 81 A K T 3 S- 0 0 157 -2,-0.5 8,-0.1 1,-0.3 3,-0.1 -0.610 82.0 -15.0 -81.3 122.9 23.9 13.4 13.9 84 82 A D T 3 S+ 0 0 72 -2,-0.4 7,-3.1 1,-0.1 2,-0.3 0.854 122.0 83.1 55.8 40.4 23.3 10.4 16.2 85 83 A R E < -F 90 0B 122 -3,-0.8 2,-0.3 9,-0.3 5,-0.2 -0.959 52.6-165.8-164.6 149.9 20.2 12.0 17.7 86 84 A Q E > S-F 89 0B 2 3,-2.5 3,-2.4 -2,-0.3 -71,-0.2 -0.915 71.9 -47.2-140.0 115.4 16.5 12.5 17.1 87 85 A G T 3 S- 0 0 42 -2,-0.3 -73,-0.0 1,-0.3 69,-0.0 -0.443 125.7 -20.6 59.5-125.7 14.8 15.2 19.1 88 86 A N T 3 S+ 0 0 135 -2,-0.2 2,-0.7 -3,-0.1 -1,-0.3 0.373 114.2 105.2 -93.1 3.0 15.9 14.5 22.7 89 87 A D E < -F 86 0B 30 -3,-2.4 -3,-2.5 5,-0.1 2,-0.4 -0.782 57.1-167.1 -85.7 113.8 16.9 10.9 22.0 90 88 A R E +F 85 0B 179 -2,-0.7 -5,-0.3 -5,-0.2 2,-0.2 -0.889 33.7 55.1-113.1 130.8 20.7 10.9 21.9 91 89 A G S > S- 0 0 28 -7,-3.1 3,-2.1 -2,-0.4 4,-0.1 -0.593 90.2 -72.4 138.8 168.3 23.0 8.2 20.6 92 90 A T G > S+ 0 0 60 1,-0.3 3,-1.3 -2,-0.2 -8,-0.1 0.739 119.5 73.3 -62.1 -19.8 23.9 6.0 17.6 93 91 A S G 3 S+ 0 0 20 1,-0.2 -39,-3.0 -40,-0.2 -1,-0.3 0.729 101.2 43.2 -58.8 -25.1 20.6 4.1 18.3 94 92 A Y G < S+ 0 0 43 -3,-2.1 -9,-0.3 -41,-0.2 -1,-0.2 0.202 85.1 131.6-113.5 12.7 18.7 7.0 17.0 95 93 A R < - 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