==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-JUL-11 3T1V . COMPND 2 MOLECULE: GLIDING PROTEIN MGLA; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR M.MIERTZSCHKE,I.R.VETTER,C.KOERNER,A.WITTINGHOFER . 766 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37598.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 560 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 101 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.0 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 . 7 0.9 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 . 1 0.1 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 . 58 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 104 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 195 25.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.6 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 4 0 4 1 2 1 0 1 0 0 3 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 6 1 3 0 4 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 . 11 4 0 4 5 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 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 2 A S 0 0 150 0, 0.0 10,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -40.9 30.0 -8.4 37.8 2 3 A T + 0 0 68 8,-0.1 9,-3.0 1,-0.1 2,-0.6 0.897 360.0 52.4 -63.0 -39.7 27.3 -8.0 35.1 3 4 A I E -A 10 0A 90 7,-0.2 2,-0.7 5,-0.0 7,-0.2 -0.860 67.1-174.0 -97.9 118.5 29.2 -10.1 32.6 4 5 A N E >> -A 9 0A 46 5,-2.9 5,-1.9 -2,-0.6 4,-0.7 -0.872 4.6-179.8-111.6 98.7 30.2 -13.5 33.9 5 6 A F T 45S+ 0 0 150 -2,-0.7 3,-0.2 3,-0.2 -1,-0.1 0.851 77.0 60.1 -63.8 -37.5 32.3 -15.3 31.3 6 7 A A T 45S+ 0 0 96 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.868 120.0 26.6 -62.8 -39.0 32.9 -18.5 33.3 7 8 A N T 45S- 0 0 99 -3,-0.2 -1,-0.2 2,-0.1 63,-0.2 0.388 105.3-125.0 -97.0 -4.1 29.1 -19.3 33.5 8 9 A R T <5 + 0 0 125 -4,-0.7 62,-1.9 1,-0.2 2,-0.3 0.937 63.1 138.9 52.4 51.3 28.3 -17.4 30.3 9 10 A E E < -Ab 4 70A 20 -5,-1.9 -5,-2.9 60,-0.2 2,-0.5 -0.933 48.7-147.6-120.2 145.3 25.6 -15.3 32.1 10 11 A I E -Ab 3 71A 33 60,-2.4 62,-3.6 -2,-0.3 2,-0.5 -0.985 25.4-150.2-106.2 125.8 24.6 -11.5 32.0 11 12 A N E - b 0 72A 27 -9,-3.0 2,-0.4 -2,-0.5 62,-0.2 -0.888 14.6-174.7-102.8 126.0 23.4 -10.4 35.4 12 13 A F E - b 0 73A 13 60,-2.8 62,-3.5 -2,-0.5 2,-0.5 -0.967 14.9-144.8-117.9 136.5 20.9 -7.6 36.0 13 14 A K E - b 0 74A 32 81,-0.4 83,-2.7 -2,-0.4 84,-1.7 -0.895 14.3-173.3-100.5 123.1 19.9 -6.2 39.4 14 15 A I E -cb 97 75A 0 60,-2.8 62,-2.6 -2,-0.5 2,-0.5 -0.978 8.8-157.6-115.7 123.0 16.2 -5.2 39.9 15 16 A V E -cb 98 76A 0 82,-2.1 84,-2.9 -2,-0.5 2,-0.6 -0.904 7.9-150.6-105.6 127.8 15.3 -3.4 43.2 16 17 A Y E +cb 99 77A 1 60,-3.0 62,-0.6 -2,-0.5 2,-0.3 -0.892 30.0 172.8 -88.4 124.4 11.8 -3.3 44.6 17 18 A Y E +c 100 0A 7 82,-2.7 84,-2.9 -2,-0.6 99,-0.1 -0.867 15.0 108.0-132.4 160.9 11.6 -0.1 46.6 18 19 A G - 0 0 9 -2,-0.3 84,-0.1 82,-0.2 3,-0.1 -0.801 68.3 -43.5 148.0 174.4 8.7 1.7 48.3 19 20 A P S > S- 0 0 10 0, 0.0 3,-1.3 0, 0.0 5,-0.2 -0.209 76.9 -77.5 -68.2 159.8 7.4 2.4 51.9 20 21 A G T 3 S+ 0 0 8 1,-0.2 61,-0.2 2,-0.1 95,-0.0 -0.289 114.5 12.7 -57.9 136.3 7.4 -0.3 54.5 21 22 A L T 3 S+ 0 0 103 -3,-0.1 -1,-0.2 59,-0.1 60,-0.1 0.631 83.8 125.1 75.2 20.3 4.6 -2.9 54.1 22 23 A S S < S- 0 0 0 -3,-1.3 82,-0.1 58,-0.1 118,-0.1 0.557 90.4 -86.5 -85.0 -10.3 3.5 -1.8 50.7 23 24 A G S > S+ 0 0 9 -4,-0.1 4,-1.6 -5,-0.1 5,-0.1 0.606 84.8 129.9 116.8 22.3 3.9 -5.4 49.2 24 25 A K H > S+ 0 0 8 -5,-0.2 4,-2.2 2,-0.2 5,-0.1 0.940 79.1 44.7 -75.0 -47.8 7.6 -5.7 48.2 25 26 A T H > S+ 0 0 41 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.913 111.2 55.0 -57.2 -47.1 8.2 -9.1 49.9 26 27 A T H > S+ 0 0 37 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.888 107.3 49.9 -57.1 -39.7 4.9 -10.4 48.6 27 28 A N H X S+ 0 0 0 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.916 112.5 48.1 -61.8 -46.9 6.0 -9.6 45.0 28 29 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.870 111.1 49.5 -62.2 -39.5 9.3 -11.3 45.6 29 30 A K H X S+ 0 0 114 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.912 111.7 49.0 -70.9 -39.8 7.6 -14.4 47.1 30 31 A W H X S+ 0 0 79 -4,-2.4 4,-0.7 -5,-0.2 -2,-0.2 0.919 112.3 47.1 -62.5 -44.1 5.1 -14.7 44.3 31 32 A I H >X S+ 0 0 1 -4,-2.3 3,-1.5 1,-0.2 4,-0.5 0.973 115.4 46.3 -64.8 -46.4 7.8 -14.4 41.6 32 33 A Y H >< S+ 0 0 10 -4,-2.3 3,-1.0 1,-0.3 -1,-0.2 0.843 104.6 60.4 -57.2 -43.7 10.0 -17.0 43.4 33 34 A S H 3< S+ 0 0 48 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.647 107.1 48.2 -64.1 -14.3 7.2 -19.4 44.0 34 35 A K H << S+ 0 0 130 -3,-1.5 -1,-0.2 -4,-0.7 -2,-0.2 0.491 86.3 94.8-104.7 -10.2 6.7 -19.6 40.1 35 36 A V S << S- 0 0 10 -3,-1.0 5,-0.1 -4,-0.5 2,-0.1 -0.726 82.0-112.0 -86.9 135.7 10.3 -20.2 39.0 36 37 A P > - 0 0 64 0, 0.0 3,-2.9 0, 0.0 4,-0.4 -0.373 29.6-108.6 -63.2 145.3 11.2 -23.9 38.4 37 38 A E G > S+ 0 0 149 1,-0.3 3,-1.0 2,-0.2 -2,-0.0 0.793 116.3 55.7 -51.7 -34.9 13.8 -25.4 40.9 38 39 A G G 3 S+ 0 0 77 1,-0.2 -1,-0.3 20,-0.0 3,-0.0 0.581 104.6 54.0 -74.8 -6.9 16.5 -25.6 38.3 39 40 A R G < S+ 0 0 77 -3,-2.9 20,-2.8 2,-0.1 2,-0.3 0.348 102.4 55.7-112.6 5.2 16.3 -21.9 37.4 40 41 A K B < -D 58 0A 21 -3,-1.0 18,-0.2 -4,-0.4 3,-0.1 -0.993 59.5-149.2-139.1 151.4 16.7 -20.2 40.8 41 42 A G - 0 0 25 16,-1.6 2,-0.2 -2,-0.3 -2,-0.1 0.117 51.6 -45.9 -91.1-149.5 19.1 -20.0 43.7 42 43 A E - 0 0 94 199,-0.1 2,-0.5 200,-0.0 15,-0.4 -0.562 46.0-125.7 -85.2 141.9 18.4 -19.4 47.4 43 44 A X E -E 240 0A 25 197,-3.4 197,-2.6 -2,-0.2 2,-0.5 -0.823 33.1-155.9 -82.5 128.4 16.2 -16.8 48.7 44 45 A V E -EF 239 55A 23 11,-3.3 11,-2.5 -2,-0.5 2,-0.5 -0.950 14.0-173.8-117.0 125.8 18.4 -14.9 51.2 45 46 A S E -EF 238 54A 27 193,-2.5 193,-2.9 -2,-0.5 2,-0.4 -0.976 3.4-170.1-122.4 121.3 17.1 -12.8 54.1 46 47 A L E +EF 237 53A 41 7,-2.6 7,-2.0 -2,-0.5 2,-0.4 -0.910 11.1 169.2-114.7 137.0 19.4 -10.7 56.3 47 48 A A E -EF 236 52A 22 189,-2.1 189,-3.1 -2,-0.4 5,-0.2 -0.961 18.4-177.4-153.3 128.2 18.3 -9.0 59.5 48 49 A T - 0 0 36 3,-2.1 187,-0.1 -2,-0.4 186,-0.1 -0.374 59.2 -87.2 -98.6-169.8 19.8 -7.3 62.5 49 50 A E S S+ 0 0 108 -2,-0.2 186,-0.0 1,-0.1 3,-0.0 0.856 128.9 24.7 -66.6 -26.4 17.6 -6.1 65.4 50 51 A D S S+ 0 0 31 1,-0.0 33,-0.5 33,-0.0 34,-0.3 0.655 117.8 49.7-114.0 -19.2 17.0 -2.9 63.4 51 52 A E - 0 0 59 32,-0.1 -3,-2.1 31,-0.1 2,-0.3 -0.860 53.9-168.5-128.8 158.9 17.6 -3.5 59.6 52 53 A R E +F 47 0A 98 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.973 7.5 175.9-144.8 150.8 16.5 -6.0 56.9 53 54 A T E -F 46 0A 20 -7,-2.0 -7,-2.6 -2,-0.3 2,-0.3 -0.967 6.0-170.3-152.8 158.5 17.2 -7.1 53.3 54 55 A L E +FG 45 77A 15 23,-2.2 23,-2.4 -2,-0.3 2,-0.3 -0.988 16.1 146.4-153.5 129.7 16.0 -9.8 51.0 55 56 A F E +FG 44 76A 46 -11,-2.5 -11,-3.3 -2,-0.3 2,-0.3 -0.989 14.2 174.9-156.8 167.9 17.0 -11.1 47.7 56 57 A F E - G 0 75A 2 19,-1.4 19,-2.4 -2,-0.3 2,-0.3 -0.955 21.1-132.5-164.8 165.5 17.4 -14.0 45.2 57 58 A D E + G 0 74A 40 -15,-0.4 -16,-1.6 -2,-0.3 2,-0.3 -0.818 24.9 166.2-122.8 165.2 18.5 -14.6 41.7 58 59 A F E -DG 40 73A 8 15,-1.7 15,-2.7 -2,-0.3 -18,-0.2 -0.975 38.1-111.0-169.8 160.4 16.9 -16.6 38.8 59 60 A L - 0 0 15 -20,-2.8 13,-0.2 -2,-0.3 2,-0.2 -0.898 33.9-140.6-105.7 104.3 17.0 -17.3 35.1 60 61 A P > - 0 0 5 0, 0.0 3,-1.1 0, 0.0 11,-0.2 -0.449 2.2-146.6 -65.4 131.9 13.8 -15.9 33.5 61 62 A L T 3 S+ 0 0 122 1,-0.2 -26,-0.0 -2,-0.2 -2,-0.0 0.854 91.1 71.8 -68.4 -29.0 12.6 -18.3 30.8 62 63 A D T 3 S+ 0 0 114 2,-0.0 2,-0.4 -3,-0.0 -1,-0.2 0.475 82.1 81.6 -69.3 -3.1 11.3 -15.4 28.8 63 64 A I S < S- 0 0 36 -3,-1.1 8,-0.2 8,-0.1 2,-0.0 -0.858 72.6-129.9-108.4 140.4 14.7 -14.0 27.7 64 65 A G - 0 0 55 -2,-0.4 2,-0.6 6,-0.1 7,-0.1 -0.116 22.0-103.7 -79.9 178.5 16.8 -15.3 24.8 65 66 A E - 0 0 119 5,-0.1 3,-0.5 3,-0.0 2,-0.3 -0.853 26.0-163.5-117.2 98.4 20.5 -16.3 24.6 66 67 A V B > S-R 69 0B 87 3,-0.9 3,-4.3 -2,-0.6 0, 0.0 -0.622 77.7 -19.5 -77.3 131.4 23.0 -14.0 22.9 67 68 A K T 3 S- 0 0 179 -2,-0.3 -1,-0.2 1,-0.3 3,-0.1 0.642 130.3 -50.6 49.1 19.7 26.4 -15.6 22.0 68 69 A G T 3 S+ 0 0 40 -3,-0.5 2,-0.6 1,-0.3 -1,-0.3 0.464 108.1 133.2 94.8 4.5 25.6 -18.4 24.4 69 70 A F B < -R 66 0B 20 -3,-4.3 -3,-0.9 -60,-0.1 -1,-0.3 -0.797 41.1-158.9 -95.0 121.3 24.8 -16.1 27.3 70 71 A K E -b 9 0A 66 -62,-1.9 -60,-2.4 -2,-0.6 2,-0.4 -0.541 22.4-120.6 -81.1 159.2 21.8 -16.6 29.4 71 72 A T E -b 10 0A 13 -11,-0.2 2,-0.4 -62,-0.2 -60,-0.2 -0.830 23.8-162.4 -98.8 140.6 20.4 -13.6 31.3 72 73 A R E -b 11 0A 35 -62,-3.6 -60,-2.8 -2,-0.4 2,-0.5 -0.996 5.1-151.2-128.1 130.4 20.1 -13.8 35.2 73 74 A F E -bG 12 58A 1 -15,-2.7 -15,-1.7 -2,-0.4 2,-0.6 -0.875 2.1-160.1-101.0 135.1 18.0 -11.4 37.2 74 75 A H E -bG 13 57A 43 -62,-3.5 -60,-2.8 -2,-0.5 2,-0.5 -0.952 11.5-159.9-114.3 110.7 18.9 -10.5 40.8 75 76 A L E +bG 14 56A 0 -19,-2.4 -19,-1.4 -2,-0.6 2,-0.4 -0.818 14.0 179.6 -96.8 130.1 15.8 -9.2 42.7 76 77 A Y E +bG 15 55A 52 -62,-2.6 -60,-3.0 -2,-0.5 2,-0.3 -0.948 8.1 161.8-131.1 144.8 16.4 -7.1 45.9 77 78 A T E -bG 16 54A 0 -23,-2.4 -23,-2.2 -2,-0.4 -60,-0.1 -0.996 37.9-128.9-151.8 163.1 14.4 -5.3 48.5 78 79 A V - 0 0 10 -62,-0.6 -25,-0.2 -2,-0.3 2,-0.2 -0.945 42.3-158.5-104.9 107.1 14.4 -3.8 52.0 79 80 A P + 0 0 3 0, 0.0 -59,-0.1 0, 0.0 -27,-0.1 -0.501 42.9 13.0 -86.6 152.6 11.3 -5.5 53.6 80 81 A G S S- 0 0 11 -2,-0.2 2,-0.3 -61,-0.1 -58,-0.1 -0.164 106.1 -25.1 87.1-174.3 9.3 -4.2 56.6 81 82 A Q - 0 0 65 -61,-0.2 2,-0.4 -62,-0.1 -60,-0.0 -0.578 65.3-133.5 -77.4 139.4 9.3 -0.9 58.4 82 83 A V + 0 0 52 -2,-0.3 3,-0.1 1,-0.1 -31,-0.1 -0.792 31.0 169.0 -95.9 134.1 12.6 1.0 58.1 83 84 A F S S+ 0 0 114 -33,-0.5 2,-0.3 -2,-0.4 -1,-0.1 0.622 73.9 36.2-110.5 -27.8 14.3 2.6 61.1 84 85 A Y - 0 0 128 -34,-0.3 3,-0.4 1,-0.1 4,-0.3 -0.987 66.7-141.3-129.8 142.3 17.6 3.5 59.3 85 86 A N S >> S+ 0 0 51 -2,-0.3 4,-1.6 1,-0.2 3,-0.8 0.674 80.4 93.8 -70.2 -19.8 18.4 4.6 55.8 86 87 A A H >> S+ 0 0 51 1,-0.3 4,-2.4 2,-0.2 3,-0.5 0.847 84.9 44.0 -44.2 -55.0 21.6 2.5 55.5 87 88 A S H 3> S+ 0 0 8 -3,-0.4 4,-2.3 1,-0.3 -1,-0.3 0.798 111.5 55.4 -73.4 -23.0 20.1 -0.6 53.9 88 89 A R H <> S+ 0 0 43 -3,-0.8 4,-0.6 -4,-0.3 -1,-0.3 0.848 109.4 46.3 -68.2 -31.6 18.1 1.4 51.5 89 90 A K H X< S+ 0 0 82 -4,-1.6 3,-0.9 -3,-0.5 -2,-0.2 0.947 116.6 44.5 -76.5 -46.4 21.1 3.2 50.2 90 91 A L H >< S+ 0 0 96 -4,-2.4 3,-2.6 1,-0.2 -2,-0.2 0.866 100.7 66.6 -67.1 -41.9 23.1 0.0 49.9 91 92 A I H 3< S+ 0 0 8 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.810 97.3 59.4 -49.7 -26.7 20.2 -1.9 48.2 92 93 A L T X< S+ 0 0 1 -3,-0.9 3,-1.6 -4,-0.6 -1,-0.3 0.445 72.5 126.1 -86.8 0.8 20.7 0.5 45.3 93 94 A R T < S- 0 0 160 -3,-2.6 -3,-0.0 1,-0.3 -4,-0.0 -0.423 88.5 -5.5 -59.8 128.4 24.3 -0.4 44.6 94 95 A G T 3 S+ 0 0 58 1,-0.2 -81,-0.4 -2,-0.1 -1,-0.3 0.710 90.1 175.9 58.3 27.8 24.7 -1.4 41.0 95 96 A V < - 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