==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 15-JUN-11 3SH2 . COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR K.M.FREY,A.C.ANDERSON . 314 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17165.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 17.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 15.3 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 43 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 14.0 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+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 4 0 0 0 2 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 4 2 2 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 PARALLEL BRIDGES PER LADDER . 3 2 0 0 0 0 4 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 . 2 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 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 T 0 0 103 0, 0.0 88,-2.7 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 128.0 -6.0 -22.6 -11.2 2 2 A L E +a 89 0A 18 86,-0.2 105,-2.1 102,-0.1 104,-1.8 -0.946 360.0 169.1-113.9 120.8 -4.0 -23.2 -8.0 3 3 A S E -ab 90 107A 0 86,-2.5 88,-3.6 -2,-0.5 2,-0.4 -0.956 32.2-126.9-134.7 146.2 -5.8 -22.4 -4.7 4 4 A I E -ab 91 108A 0 103,-1.6 105,-3.8 -2,-0.3 2,-0.5 -0.784 18.3-163.3 -89.5 134.6 -5.4 -22.9 -0.9 5 5 A L E + b 0 109A 6 86,-3.0 2,-0.3 -2,-0.4 105,-0.2 -0.959 29.1 147.3-118.8 110.3 -8.3 -24.5 0.9 6 6 A V E - b 0 110A 10 103,-2.3 105,-2.5 -2,-0.5 2,-0.4 -0.974 38.8-154.6-144.3 152.2 -8.0 -24.0 4.7 7 7 A A E + b 0 111A 14 -2,-0.3 2,-0.3 103,-0.2 105,-0.2 -0.942 29.6 164.1-127.7 110.1 -10.0 -23.5 7.9 8 8 A H E - b 0 112A 9 103,-1.4 105,-3.1 -2,-0.4 6,-0.2 -0.883 28.7-125.3-122.7 158.0 -8.2 -21.6 10.7 9 9 A D E > - b 0 113A 0 4,-1.5 3,-2.0 -2,-0.3 105,-0.2 -0.081 50.1 -72.9 -86.7-168.2 -9.3 -19.9 13.9 10 10 A L T 3 S+ 0 0 55 105,-2.7 106,-0.1 103,-0.6 104,-0.1 0.708 136.6 40.3 -63.7 -22.5 -8.7 -16.3 15.1 11 11 A Q T 3 S- 0 0 101 104,-0.4 -1,-0.3 106,-0.1 112,-0.1 -0.022 123.1-102.4-113.7 26.3 -5.0 -17.1 15.8 12 12 A R < + 0 0 77 -3,-2.0 111,-3.2 1,-0.2 2,-0.3 0.698 62.6 162.9 60.5 27.1 -4.5 -19.2 12.7 13 13 A V E +H 122 0B 2 109,-0.2 -4,-1.5 1,-0.2 109,-0.3 -0.591 10.7 171.6 -69.9 131.2 -4.7 -22.6 14.5 14 14 A I E + 0 0 16 107,-2.7 2,-0.3 1,-0.3 108,-0.2 0.662 57.9 1.7-112.8 -28.2 -5.4 -25.3 11.9 15 15 A G E -H 121 0B 5 106,-1.5 105,-2.1 5,-0.2 106,-2.0 -0.983 46.3-152.7-155.9 165.6 -5.0 -28.5 14.0 16 16 A F B > S-I 19 0C 64 3,-3.3 3,-0.6 -2,-0.3 103,-0.1 -0.947 81.9 -10.7-146.0 123.2 -4.3 -30.1 17.3 17 17 A E T 3 S- 0 0 122 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 0.948 130.1 -48.3 51.4 59.2 -2.7 -33.6 17.8 18 18 A N T 3 S+ 0 0 124 1,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.642 125.2 75.8 60.9 20.7 -3.0 -34.6 14.1 19 19 A Q B < S-I 16 0C 127 -3,-0.6 -3,-3.3 31,-0.0 -1,-0.1 -0.985 88.3 -80.6-155.6 164.9 -6.7 -33.5 13.9 20 20 A L - 0 0 116 -2,-0.3 -5,-0.2 -5,-0.2 -6,-0.0 -0.472 29.4-143.0 -69.6 131.9 -9.1 -30.6 13.6 21 21 A P S S+ 0 0 30 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.395 82.0 39.6 -76.3 3.2 -9.9 -28.9 16.9 22 22 A W - 0 0 19 95,-0.1 2,-0.5 2,-0.0 -2,-0.1 -0.992 67.6-138.3-149.7 151.9 -13.5 -28.4 15.8 23 23 A H + 0 0 137 -2,-0.3 281,-0.0 281,-0.1 0, 0.0 -0.971 29.6 165.0-112.8 118.5 -16.4 -30.1 14.0 24 24 A L >> - 0 0 5 -2,-0.5 3,-1.4 1,-0.1 4,-1.4 -0.822 21.4-167.8-138.6 93.3 -18.3 -27.8 11.7 25 25 A P H 3> S+ 0 0 32 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.787 89.2 61.7 -47.0 -36.9 -20.6 -29.5 9.1 26 26 A N H 3> S+ 0 0 42 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.832 103.8 48.5 -62.4 -35.6 -21.0 -26.1 7.2 27 27 A D H <> S+ 0 0 18 -3,-1.4 4,-2.1 2,-0.2 -1,-0.2 0.839 110.4 51.0 -72.5 -36.2 -17.2 -26.1 6.5 28 28 A L H X S+ 0 0 86 -4,-1.4 4,-2.7 2,-0.2 -2,-0.2 0.892 110.3 49.5 -65.9 -41.2 -17.4 -29.7 5.3 29 29 A K H X S+ 0 0 131 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.893 110.6 51.4 -61.1 -41.9 -20.3 -28.7 3.0 30 30 A H H X S+ 0 0 39 -4,-1.8 4,-1.0 2,-0.2 -2,-0.2 0.880 110.8 48.0 -62.4 -41.9 -18.1 -25.8 1.8 31 31 A V H X S+ 0 0 19 -4,-2.1 4,-2.6 2,-0.2 3,-0.4 0.945 115.2 43.3 -64.9 -50.2 -15.2 -28.2 1.1 32 32 A K H X S+ 0 0 111 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.893 113.0 51.9 -66.8 -39.4 -17.4 -30.8 -0.8 33 33 A K H < S+ 0 0 167 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.763 119.6 37.4 -62.5 -25.8 -19.3 -28.0 -2.7 34 34 A L H < S+ 0 0 40 -4,-1.0 -2,-0.2 -3,-0.4 -1,-0.2 0.768 123.7 34.0-100.9 -33.4 -15.9 -26.5 -3.8 35 35 A S H >< S+ 0 0 0 -4,-2.6 3,-1.8 -5,-0.1 -3,-0.2 0.628 81.1 116.2-105.4 -17.2 -13.6 -29.5 -4.4 36 36 A T T 3< S+ 0 0 57 -4,-1.6 21,-0.2 -5,-0.3 3,-0.1 -0.327 85.9 17.7 -57.2 129.0 -15.9 -32.2 -5.8 37 37 A G T 3 S+ 0 0 61 19,-3.0 -1,-0.3 1,-0.3 20,-0.2 0.597 119.4 77.9 81.9 13.3 -14.9 -33.1 -9.4 38 38 A H S < S- 0 0 75 -3,-1.8 20,-3.0 18,-0.3 2,-0.4 -0.453 84.7 -76.4-130.2-156.2 -11.5 -31.5 -8.9 39 39 A T E -cd 58 89A 10 49,-2.0 51,-2.9 18,-0.2 2,-0.5 -0.929 25.6-161.4-121.3 136.0 -8.1 -32.2 -7.3 40 40 A L E -cd 59 90A 0 18,-3.1 20,-3.2 -2,-0.4 2,-0.6 -0.969 4.8-164.6-113.8 123.2 -6.9 -32.1 -3.7 41 41 A V E +cd 60 91A 0 49,-3.0 51,-3.2 -2,-0.5 52,-0.7 -0.941 20.3 168.1-106.2 121.0 -3.1 -32.0 -3.0 42 42 A M E -cd 61 93A 0 18,-2.4 20,-2.5 -2,-0.6 52,-0.2 -0.946 35.4-106.5-132.9 152.0 -2.3 -32.9 0.7 43 43 A G E > -c 62 0A 10 50,-3.3 4,-1.6 -2,-0.3 3,-0.3 -0.327 37.7-109.0 -70.4 159.6 0.8 -33.6 2.7 44 44 A R H > S+ 0 0 95 18,-1.2 4,-1.6 1,-0.2 19,-0.1 0.868 115.8 53.2 -60.4 -41.7 1.5 -37.2 3.8 45 45 A K H > S+ 0 0 140 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.847 106.3 53.2 -64.6 -36.7 0.7 -36.6 7.5 46 46 A T H > S+ 0 0 38 -3,-0.3 4,-1.3 1,-0.2 3,-0.3 0.887 106.0 53.6 -65.8 -40.5 -2.7 -35.0 6.7 47 47 A F H X S+ 0 0 9 -4,-1.6 4,-3.3 1,-0.2 3,-0.3 0.892 104.1 54.6 -61.1 -42.5 -3.7 -38.1 4.7 48 48 A E H < S+ 0 0 121 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.799 105.7 54.3 -63.6 -29.0 -2.9 -40.5 7.5 49 49 A S H < S+ 0 0 61 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.836 113.6 41.2 -70.0 -35.7 -5.2 -38.4 9.7 50 50 A I H < S- 0 0 59 -4,-1.3 2,-1.3 -3,-0.3 -2,-0.2 0.879 88.3-164.3 -78.9 -42.0 -8.1 -38.8 7.2 51 51 A G < + 0 0 48 -4,-3.3 -1,-0.1 -5,-0.1 -2,-0.1 -0.458 63.1 51.0 92.4 -62.8 -7.3 -42.5 6.5 52 52 A K S S- 0 0 157 -2,-1.3 2,-0.1 -3,-0.1 20,-0.1 -0.680 91.8-102.1-102.7 158.2 -9.3 -42.9 3.3 53 53 A P - 0 0 38 0, 0.0 20,-0.1 0, 0.0 -1,-0.1 -0.476 44.0-102.4 -71.2 155.2 -9.2 -40.8 0.1 54 54 A L > - 0 0 38 -2,-0.1 3,-0.6 1,-0.1 -14,-0.1 -0.685 40.8-118.1 -82.6 129.3 -12.1 -38.4 -0.3 55 55 A P T 3 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.172 87.4 24.0 -66.1 156.7 -14.8 -39.6 -2.8 56 56 A N T 3 S+ 0 0 125 -20,-0.1 -19,-3.0 1,-0.1 2,-0.3 0.708 109.7 76.2 64.1 26.5 -15.7 -37.8 -6.1 57 57 A R S < S- 0 0 45 -3,-0.6 2,-0.5 -21,-0.2 -18,-0.2 -0.975 87.6 -97.3-161.5 152.1 -12.3 -36.0 -6.4 58 58 A R E -c 39 0A 86 -20,-3.0 -18,-3.1 -2,-0.3 2,-0.7 -0.626 37.5-153.3 -78.3 117.9 -8.7 -36.7 -7.4 59 59 A N E -c 40 0A 5 -2,-0.5 15,-2.4 13,-0.4 2,-0.5 -0.833 14.4-178.3-101.0 109.8 -6.6 -37.3 -4.3 60 60 A V E -ce 41 74A 0 -20,-3.2 -18,-2.4 -2,-0.7 2,-0.5 -0.917 7.1-163.2-108.9 129.3 -2.9 -36.4 -4.6 61 61 A V E -ce 42 75A 0 13,-2.5 15,-2.3 -2,-0.5 2,-0.5 -0.952 9.6-145.5-115.2 128.9 -0.5 -37.0 -1.7 62 62 A L E +ce 43 76A 28 -20,-2.5 -18,-1.2 -2,-0.5 2,-0.3 -0.824 35.8 145.8 -94.4 124.8 2.9 -35.4 -1.5 63 63 A T - 0 0 9 13,-2.4 5,-0.1 -2,-0.5 -2,-0.0 -0.983 52.3-139.4-158.3 145.5 5.6 -37.6 0.2 64 64 A S S S+ 0 0 114 -2,-0.3 2,-0.7 3,-0.0 13,-0.1 0.682 81.3 101.5 -77.4 -20.4 9.4 -38.3 -0.1 65 65 A D > - 0 0 74 1,-0.2 3,-1.0 2,-0.1 -2,-0.1 -0.572 55.4-170.2 -67.0 107.7 8.5 -42.0 0.5 66 66 A T T 3 S+ 0 0 116 -2,-0.7 -1,-0.2 1,-0.2 9,-0.0 0.603 80.9 63.8 -78.6 -13.5 8.7 -43.5 -3.0 67 67 A S T 3 S+ 0 0 97 2,-0.0 -1,-0.2 -3,-0.0 2,-0.2 0.335 73.4 132.5 -91.0 6.5 7.2 -46.8 -1.9 68 68 A F < + 0 0 33 -3,-1.0 2,-0.3 -5,-0.1 7,-0.1 -0.397 25.4 163.4 -63.0 127.2 3.9 -45.0 -1.0 69 69 A N + 0 0 144 -2,-0.2 2,-0.4 5,-0.0 5,-0.1 -0.843 5.0 161.8-153.4 110.3 0.9 -46.9 -2.4 70 70 A V > - 0 0 44 3,-0.4 3,-1.5 -2,-0.3 2,-0.1 -0.992 46.9 -95.3-131.6 140.5 -2.8 -46.5 -1.3 71 71 A E T 3 S+ 0 0 170 -2,-0.4 3,-0.1 1,-0.3 -2,-0.0 -0.297 107.4 3.1 -55.0 119.7 -5.9 -47.5 -3.2 72 72 A G T 3 S+ 0 0 63 1,-0.2 -13,-0.4 -2,-0.1 2,-0.4 0.780 104.8 115.3 74.0 30.2 -7.4 -44.6 -5.2 73 73 A V < - 0 0 16 -3,-1.5 -3,-0.4 -15,-0.1 2,-0.3 -0.991 55.0-145.1-134.8 125.3 -4.6 -42.1 -4.4 74 74 A D E -e 60 0A 76 -15,-2.4 -13,-2.5 -2,-0.4 2,-0.4 -0.657 20.9-142.7 -86.0 145.8 -2.1 -40.6 -6.8 75 75 A V E +e 61 0A 43 -2,-0.3 2,-0.3 -15,-0.2 -13,-0.2 -0.908 19.3 178.5-118.6 135.1 1.4 -40.0 -5.4 76 76 A I E -e 62 0A 17 -15,-2.3 -13,-2.4 -2,-0.4 3,-0.0 -0.951 13.9-166.7-129.9 155.3 3.9 -37.1 -6.0 77 77 A H + 0 0 74 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.1 0.413 66.6 53.5-123.0 -2.0 7.4 -36.6 -4.5 78 78 A S S S- 0 0 58 1,-0.1 3,-0.5 -14,-0.0 4,-0.4 -0.948 71.8-127.7-135.9 155.8 8.2 -33.0 -5.3 79 79 A I S > S+ 0 0 39 -2,-0.3 3,-0.5 1,-0.2 4,-0.3 0.712 111.3 62.0 -67.8 -22.3 6.7 -29.5 -4.9 80 80 A E G >> S+ 0 0 115 1,-0.2 3,-1.0 2,-0.2 4,-0.5 0.774 87.2 70.4 -75.3 -29.1 7.3 -29.1 -8.7 81 81 A D G >4 S+ 0 0 58 -3,-0.5 3,-0.7 1,-0.2 -1,-0.2 0.739 84.4 71.4 -60.8 -26.1 4.9 -32.0 -9.6 82 82 A I G X4 S+ 0 0 3 -3,-0.5 3,-0.7 -4,-0.4 -1,-0.2 0.849 90.8 57.0 -61.4 -38.1 1.9 -29.9 -8.5 83 83 A Y G <4 S+ 0 0 100 -3,-1.0 2,-0.4 -4,-0.3 -1,-0.2 0.754 96.8 65.1 -66.3 -26.5 2.2 -27.5 -11.5 84 84 A Q G << S+ 0 0 153 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.1 -0.241 80.6 105.1 -91.3 43.9 1.9 -30.6 -13.8 85 85 A L < - 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