==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 09-JUL-09 3I8A . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR K.M.FREY,M.N.LOMBARDO,A.C.ANDERSON . 157 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8997.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 108 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 17.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 14.6 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 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.3 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 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 13.4 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 2 0 0 0 1 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 2 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 . 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 X T 0 0 97 0, 0.0 88,-2.7 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 136.8 -21.5 -10.7 24.5 2 2 X L E +a 89 0A 23 86,-0.2 104,-2.4 102,-0.1 105,-1.0 -0.954 360.0 171.1-115.2 113.4 -20.6 -12.6 27.7 3 3 X S E -ab 90 107A 0 86,-3.0 88,-3.5 -2,-0.6 2,-0.4 -0.838 31.5-133.1-121.1 154.7 -21.0 -10.5 30.8 4 4 X I E -ab 91 108A 0 103,-2.2 105,-2.8 -2,-0.3 2,-0.4 -0.829 17.1-165.8 -94.4 144.9 -21.0 -10.9 34.6 5 5 X L E + b 0 109A 3 86,-2.5 2,-0.3 -2,-0.4 105,-0.2 -0.968 25.9 150.6-129.0 117.1 -23.8 -9.4 36.6 6 6 X V E - b 0 110A 5 103,-2.4 105,-2.6 -2,-0.4 2,-0.5 -0.994 38.9-151.7-145.5 146.7 -23.1 -9.2 40.3 7 7 X A E + b 0 111A 17 -2,-0.3 2,-0.3 103,-0.2 105,-0.2 -0.996 32.8 167.8-112.2 122.7 -23.9 -7.2 43.4 8 8 X H E - b 0 112A 9 103,-2.3 105,-2.9 -2,-0.5 6,-0.2 -0.966 26.6-127.1-132.9 156.3 -21.1 -7.3 46.0 9 9 X D E > - b 0 113A 0 4,-2.2 3,-1.7 -2,-0.3 105,-0.2 -0.101 45.8 -80.3 -87.5-171.2 -20.2 -5.4 49.1 10 10 X L T 3 S+ 0 0 100 105,-1.8 106,-0.1 103,-0.6 104,-0.1 0.729 135.7 41.3 -62.0 -23.2 -16.9 -3.6 50.2 11 11 X Q T 3 S- 0 0 97 104,-0.4 -1,-0.3 106,-0.1 105,-0.1 0.099 124.4-104.2-111.1 18.6 -15.4 -7.0 51.1 12 12 X R < + 0 0 77 -3,-1.7 111,-2.5 1,-0.2 2,-0.2 0.619 63.2 162.3 65.7 21.9 -16.9 -8.7 48.0 13 13 X V E +H 122 0B 2 109,-0.2 -4,-2.2 1,-0.1 109,-0.2 -0.505 10.7 168.7 -64.3 136.6 -19.6 -10.5 50.0 14 14 X I E + 0 0 18 107,-2.5 2,-0.3 1,-0.3 108,-0.2 0.502 58.2 9.5-119.5 -20.8 -22.4 -11.6 47.6 15 15 X G E -H 121 0B 6 106,-1.2 105,-2.2 5,-0.2 106,-1.3 -0.982 45.6-157.2-157.6 160.7 -24.5 -13.9 49.8 16 16 X F B > S-I 19 0C 48 3,-2.4 3,-1.3 -2,-0.3 103,-0.1 -0.894 83.0 -15.5-148.2 121.4 -25.4 -15.3 53.2 17 17 X E T 3 S- 0 0 129 -2,-0.3 3,-0.1 1,-0.3 102,-0.0 0.921 125.5 -53.9 51.6 53.8 -27.1 -18.6 53.8 18 18 X N T 3 S+ 0 0 107 1,-0.2 -1,-0.3 0, 0.0 2,-0.2 0.585 123.2 91.5 60.4 16.0 -28.3 -18.9 50.2 19 19 X Q B < S-I 16 0C 115 -3,-1.3 -3,-2.4 31,-0.0 -1,-0.2 -0.787 86.1 -94.5-126.1 169.9 -30.0 -15.4 50.3 20 20 X L - 0 0 107 -2,-0.2 -5,-0.2 -5,-0.2 -6,-0.0 -0.744 28.6-140.2 -83.6 137.0 -28.9 -11.8 49.5 21 21 X P S S+ 0 0 32 0, 0.0 2,-0.2 0, 0.0 97,-0.1 0.707 80.9 35.3 -71.7 -19.8 -27.6 -10.0 52.6 22 22 X W S S- 0 0 7 95,-0.1 2,-0.5 2,-0.0 -2,-0.1 -0.767 74.2-127.2-130.3 171.2 -29.2 -6.6 51.6 23 23 X H + 0 0 157 -2,-0.2 123,-0.4 121,-0.0 124,-0.2 -0.929 34.5 160.5-131.1 101.6 -32.5 -5.4 50.0 24 24 X L >> - 0 0 10 -2,-0.5 4,-1.5 1,-0.2 3,-1.0 -0.794 17.0-178.4-133.9 85.4 -32.0 -3.0 47.1 25 25 X P H 3> S+ 0 0 59 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.854 85.0 63.4 -54.9 -37.9 -34.9 -2.7 44.7 26 26 X N H 3> S+ 0 0 36 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.886 104.3 48.1 -49.6 -43.8 -32.9 -0.2 42.6 27 27 X D H <> S+ 0 0 14 -3,-1.0 4,-2.4 2,-0.2 -1,-0.2 0.880 108.7 52.0 -68.3 -40.2 -30.4 -3.0 41.9 28 28 X L H X S+ 0 0 115 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.904 110.4 50.2 -55.9 -43.5 -33.3 -5.5 41.0 29 29 X K H X S+ 0 0 151 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.900 109.3 51.2 -59.8 -44.7 -34.5 -2.8 38.6 30 30 X N H X S+ 0 0 35 -4,-2.1 4,-1.8 -5,-0.2 -2,-0.2 0.882 111.4 47.2 -58.6 -44.2 -31.0 -2.5 37.2 31 31 X V H X S+ 0 0 12 -4,-2.4 4,-2.2 2,-0.2 5,-0.3 0.917 112.6 49.9 -61.8 -46.5 -30.9 -6.4 36.7 32 32 X K H X S+ 0 0 127 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.937 113.7 43.2 -61.0 -53.7 -34.3 -6.4 35.1 33 33 X K H < S+ 0 0 176 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.882 117.3 47.4 -59.2 -41.2 -33.6 -3.7 32.5 34 34 X L H < S+ 0 0 40 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.835 123.9 28.8 -73.7 -33.2 -30.2 -5.1 31.7 35 35 X S H >< S+ 0 0 0 -4,-2.2 3,-2.3 -5,-0.1 -2,-0.2 0.665 83.1 117.8-111.8 -17.1 -31.2 -8.7 31.3 36 36 X T T 3< S+ 0 0 56 -4,-2.7 21,-0.2 -5,-0.3 20,-0.1 -0.292 87.8 17.8 -51.8 126.3 -34.8 -8.6 30.1 37 37 X G T 3 S+ 0 0 61 19,-2.9 -1,-0.3 1,-0.3 20,-0.2 0.475 120.6 77.5 86.7 5.1 -35.0 -10.2 26.6 38 38 X H S < S- 0 0 76 -3,-2.3 20,-2.5 18,-0.3 2,-0.4 -0.395 85.4 -76.3-126.3-160.8 -31.6 -11.8 27.1 39 39 X T E -cd 58 89A 11 49,-2.4 51,-3.6 18,-0.2 2,-0.5 -0.942 25.9-164.3-118.7 131.1 -30.0 -14.9 28.9 40 40 X L E -cd 59 90A 0 18,-2.8 20,-3.2 -2,-0.4 2,-0.5 -0.930 6.9-165.0-106.4 126.5 -29.2 -15.4 32.6 41 41 X V E +cd 60 91A 0 49,-3.0 51,-3.6 -2,-0.5 52,-0.6 -0.967 19.9 164.0-112.1 124.1 -26.8 -18.3 33.5 42 42 X M E -cd 61 93A 0 18,-2.5 20,-2.9 -2,-0.5 52,-0.3 -0.933 37.3-104.9-135.9 158.9 -26.8 -19.3 37.1 43 43 X G E > -c 62 0A 7 50,-2.2 4,-2.4 -2,-0.3 20,-0.2 -0.460 41.3-105.1 -75.5 160.4 -25.6 -22.2 39.4 44 44 X R H > S+ 0 0 116 18,-1.6 4,-2.6 1,-0.2 5,-0.1 0.796 117.8 53.0 -56.2 -40.0 -28.2 -24.6 40.8 45 45 X K H > S+ 0 0 125 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.918 109.4 48.8 -65.1 -46.5 -28.1 -23.1 44.4 46 46 X T H > S+ 0 0 35 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.960 113.3 48.3 -57.2 -47.4 -28.7 -19.6 43.1 47 47 X F H X S+ 0 0 4 -4,-2.4 4,-3.0 1,-0.2 -2,-0.2 0.910 109.9 51.7 -58.1 -43.2 -31.6 -21.0 41.1 48 48 X E H < S+ 0 0 102 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.826 110.5 48.5 -67.3 -29.7 -33.0 -22.9 44.1 49 49 X S H < S+ 0 0 39 -4,-2.2 -1,-0.2 -3,-0.2 -2,-0.2 0.851 110.0 49.9 -79.2 -31.2 -33.0 -19.8 46.2 50 50 X I H < S- 0 0 64 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.986 95.5-156.3 -63.4 -53.4 -34.7 -17.7 43.6 51 51 X G < + 0 0 48 -4,-3.0 -1,-0.1 -5,-0.2 -3,-0.1 0.044 61.4 31.7 106.0 -26.8 -37.3 -20.5 43.4 52 52 X K S S- 0 0 147 -5,-0.1 20,-0.1 18,-0.0 21,-0.0 -0.975 94.6 -84.3-156.9 154.5 -38.6 -19.8 39.9 53 53 X P - 0 0 33 0, 0.0 20,-0.1 0, 0.0 5,-0.0 -0.183 47.7-107.2 -61.1 152.3 -37.2 -18.5 36.6 54 54 X L - 0 0 48 1,-0.1 3,-0.5 -14,-0.1 -14,-0.1 -0.692 44.0-109.3 -80.3 133.6 -37.1 -14.7 36.1 55 55 X P S S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.190 88.9 22.1 -63.8 153.8 -39.8 -13.6 33.6 56 56 X N S S+ 0 0 120 -20,-0.1 -19,-2.9 1,-0.1 2,-0.3 0.783 107.8 67.9 64.8 38.3 -39.1 -12.3 30.1 57 57 X R S S- 0 0 31 -3,-0.5 2,-0.4 -21,-0.2 -18,-0.2 -0.926 90.8 -85.9-168.7 160.5 -35.6 -13.7 29.5 58 58 X R E -c 39 0A 92 -20,-2.5 -18,-2.8 -2,-0.3 2,-0.6 -0.618 38.6-155.1 -73.6 124.4 -34.0 -17.1 29.0 59 59 X N E -c 40 0A 5 13,-0.5 15,-2.7 -2,-0.4 2,-0.4 -0.934 12.4-174.8-102.8 118.9 -33.1 -18.7 32.4 60 60 X V E -ce 41 74A 0 -20,-3.2 -18,-2.5 -2,-0.6 2,-0.5 -0.963 5.9-160.8-115.5 125.2 -30.2 -21.2 32.1 61 61 X V E -ce 42 75A 0 13,-2.9 15,-2.4 -2,-0.4 2,-0.6 -0.909 8.0-147.9-112.3 129.3 -29.2 -23.4 35.2 62 62 X L E +ce 43 76A 23 -20,-2.9 -18,-1.6 -2,-0.5 2,-0.3 -0.858 37.7 141.0 -94.9 122.1 -25.8 -25.1 35.6 63 63 X T - 0 0 14 13,-2.0 -2,-0.0 -2,-0.6 5,-0.0 -0.981 56.3-135.6-156.0 148.5 -26.1 -28.4 37.5 64 64 X S S S+ 0 0 114 -2,-0.3 2,-0.8 2,-0.0 13,-0.1 0.431 72.4 119.6 -81.6 -0.1 -24.6 -31.9 37.5 65 65 X D > - 0 0 76 1,-0.2 3,-1.4 2,-0.1 -2,-0.1 -0.544 45.8-170.4 -75.4 106.7 -28.2 -33.1 38.1 66 66 X T T 3 S+ 0 0 127 -2,-0.8 -1,-0.2 1,-0.3 11,-0.0 0.630 87.7 57.0 -70.5 -15.3 -29.3 -35.4 35.2 67 67 X S T 3 S+ 0 0 99 2,-0.0 2,-0.4 0, 0.0 -1,-0.3 0.430 77.4 119.2 -90.3 -2.8 -32.8 -35.3 36.7 68 68 X F < + 0 0 22 -3,-1.4 7,-0.1 1,-0.1 -5,-0.1 -0.520 23.4 144.3 -69.3 118.1 -33.1 -31.5 36.5 69 69 X N + 0 0 145 -2,-0.4 2,-0.3 5,-0.1 -1,-0.1 -0.462 21.0 177.5-156.1 77.0 -35.9 -30.6 34.2 70 70 X V > - 0 0 49 1,-0.1 3,-1.8 -2,-0.1 2,-0.4 -0.645 37.0-105.8 -92.1 137.8 -37.7 -27.5 35.5 71 71 X E T 3 S+ 0 0 176 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 -0.467 105.7 10.7 -62.4 115.4 -40.6 -25.8 33.6 72 72 X G T 3 S+ 0 0 44 -2,-0.4 -13,-0.5 1,-0.3 2,-0.4 0.514 109.6 101.2 94.8 7.8 -39.4 -22.6 31.9 73 73 X V < - 0 0 9 -3,-1.8 2,-0.4 -15,-0.1 -1,-0.3 -0.957 60.1-145.3-126.2 140.5 -35.7 -23.3 32.6 74 74 X D E -e 60 0A 67 -15,-2.7 -13,-2.9 -2,-0.4 2,-0.4 -0.865 21.1-145.6-102.0 143.1 -33.0 -24.6 30.3 75 75 X V E -e 61 0A 38 -2,-0.4 2,-0.3 -15,-0.2 -13,-0.2 -0.898 16.3-176.6-117.7 140.3 -30.3 -26.8 31.8 76 76 X I E -e 62 0A 18 -15,-2.4 -13,-2.0 -2,-0.4 3,-0.1 -0.962 13.3-164.7-130.8 149.8 -26.6 -27.2 31.1 77 77 X H S S+ 0 0 99 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.359 71.8 51.0-115.3 0.3 -24.2 -29.7 32.7 78 78 X S S > S- 0 0 49 1,-0.1 3,-1.1 -14,-0.0 4,-0.3 -0.998 72.2-130.2-145.0 144.4 -20.9 -28.2 31.6 79 79 X I G > S+ 0 0 34 -2,-0.3 3,-2.2 1,-0.2 4,-0.4 0.895 107.4 63.7 -52.2 -43.9 -19.2 -24.8 31.7 80 80 X E G > S+ 0 0 115 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.689 87.1 70.9 -60.4 -23.0 -18.4 -25.1 28.0 81 81 X D G X S+ 0 0 61 -3,-1.1 3,-1.1 1,-0.2 4,-0.4 0.717 84.1 70.8 -67.5 -22.2 -22.1 -25.1 27.1 82 82 X I G X S+ 0 0 3 -3,-2.2 3,-1.6 -4,-0.3 -1,-0.2 0.910 91.2 58.3 -58.8 -42.4 -22.2 -21.4 28.1 83 83 X Y G < S+ 0 0 87 -3,-0.6 -1,-0.2 -4,-0.4 -2,-0.2 0.559 101.5 56.0 -67.3 -7.9 -20.2 -20.6 24.9 84 84 X Q G < S+ 0 0 138 -3,-1.1 -1,-0.3 -4,-0.2 -2,-0.2 0.536 80.8 107.7 -97.5 -12.6 -22.9 -22.1 22.7 85 85 X L < - 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