==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-SEP-07 2RAU . COMPND 2 MOLECULE: PUTATIVE ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS SOLFATARICUS P2; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 350 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14905.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 35 10.0 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 0.6 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 . 21 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 23.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.7 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 2 1 1 3 0 1 0 2 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 3 1 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 PARALLEL BRIDGES PER LADDER . 1 1 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 Y 0 0 71 0, 0.0 26,-0.3 0, 0.0 28,-0.0 0.000 360.0 360.0 360.0 -52.0 55.8 40.2 -6.3 2 3 A E + 0 0 128 24,-0.1 2,-0.2 26,-0.0 24,-0.0 0.661 360.0 57.3 -37.6 -39.2 55.2 37.0 -8.3 3 4 A E S S- 0 0 74 22,-0.0 24,-0.5 1,-0.0 2,-0.4 -0.676 72.3-119.2-119.7 156.0 57.0 34.4 -6.1 4 5 A W - 0 0 32 -2,-0.2 2,-0.4 22,-0.1 22,-0.2 -0.697 34.8-161.5 -83.7 130.2 57.4 32.8 -2.6 5 6 A K E -A 25 0A 144 20,-2.5 20,-2.6 -2,-0.4 2,-0.2 -0.976 19.1-118.0-118.4 134.8 60.9 33.4 -1.3 6 7 A I E +A 24 0A 54 -2,-0.4 18,-0.3 18,-0.2 3,-0.1 -0.498 35.7 166.8 -72.7 132.7 62.5 31.4 1.5 7 8 A V E S+ 0 0 80 16,-3.3 2,-0.4 1,-0.4 17,-0.2 0.588 70.8 25.9-117.5 -24.2 63.4 33.5 4.5 8 9 A K E S-A 23 0A 80 15,-1.8 15,-2.5 3,-0.0 2,-0.5 -0.959 71.6-163.0-141.7 125.8 64.1 30.9 7.1 9 10 A R E - 0 0 176 -2,-0.4 13,-0.2 13,-0.2 12,-0.1 -0.928 63.1 -24.9-117.0 124.7 65.3 27.4 6.2 10 11 A E E S+ 0 0 111 -2,-0.5 12,-0.2 1,-0.2 -1,-0.2 0.851 79.6 171.6 49.6 48.6 65.2 24.3 8.4 11 12 A A E -A 21 0A 19 10,-2.7 10,-2.3 -3,-0.1 -1,-0.2 -0.780 32.6-124.3 -95.9 118.5 65.3 26.2 11.7 12 13 A P E -A 20 0A 88 0, 0.0 2,-0.4 0, 0.0 8,-0.2 -0.212 29.1-118.0 -55.4 142.2 64.8 24.2 14.9 13 14 A I E > -A 16 0A 4 6,-1.8 3,-2.5 3,-0.9 6,-0.2 -0.718 34.1-100.3 -88.8 131.4 61.9 25.6 17.1 14 15 A L T 3 S+ 0 0 59 -2,-0.4 -1,-0.1 1,-0.3 0, 0.0 -0.282 106.8 5.3 -53.8 132.1 62.9 26.9 20.5 15 16 A G T 3 S+ 0 0 63 61,-0.1 -1,-0.3 1,-0.1 64,-0.2 0.418 125.3 71.4 74.2 0.4 62.2 24.4 23.2 16 17 A N E X +A 13 0A 11 -3,-2.5 3,-1.9 3,-0.1 -3,-0.9 -0.524 53.2 165.6-144.9 68.6 61.2 21.8 20.6 17 18 A D E 3 S+ 0 0 110 1,-0.3 -3,-0.1 -5,-0.2 -1,-0.1 0.518 71.3 65.7 -78.9 -2.0 64.3 20.8 18.8 18 19 A Q E 3 S+ 0 0 101 -5,-0.1 26,-2.4 25,-0.1 2,-0.4 0.524 96.4 73.0 -82.8 -9.6 62.8 17.7 17.2 19 20 A L E < - B 0 43A 0 -3,-1.9 -6,-1.8 24,-0.2 2,-0.4 -0.851 68.3-161.0-107.7 139.3 60.6 20.1 15.2 20 21 A I E -AB 12 42A 7 22,-3.2 22,-1.9 -2,-0.4 2,-0.4 -0.922 3.7-148.2-124.5 149.8 61.9 22.3 12.4 21 22 A E E -AB 11 41A 3 -10,-2.3 -10,-2.7 -2,-0.4 2,-0.4 -0.920 8.9-172.3-116.6 139.6 60.4 25.5 10.8 22 23 A N E - B 0 40A 10 18,-2.0 18,-2.5 -2,-0.4 2,-0.4 -0.972 9.8-166.3-122.7 141.7 60.6 26.9 7.3 23 24 A I E -AB 8 39A 20 -15,-2.5 -16,-3.3 -2,-0.4 -15,-1.8 -0.999 5.9-177.2-132.3 133.5 59.3 30.3 6.4 24 25 A W E -AB 6 38A 31 14,-2.2 14,-2.7 -2,-0.4 2,-0.3 -0.937 9.7-154.2-123.7 153.9 58.6 31.9 3.0 25 26 A K E -AB 5 37A 80 -20,-2.6 -20,-2.5 -2,-0.3 2,-0.4 -0.939 4.3-164.6-128.9 144.3 57.4 35.3 2.1 26 27 A X E - B 0 36A 6 10,-2.7 10,-2.1 -2,-0.3 2,-0.3 -0.991 18.6-132.3-131.8 127.5 55.5 36.7 -0.9 27 28 A K E - B 0 35A 72 -24,-0.5 8,-0.2 -2,-0.4 2,-0.2 -0.601 29.2-178.1 -72.8 134.9 55.1 40.3 -1.9 28 29 A R - 0 0 43 6,-2.7 2,-0.3 -2,-0.3 6,-0.2 -0.396 28.1 -36.9-117.9-168.1 51.5 41.4 -2.7 29 30 A E S S- 0 0 119 -2,-0.2 6,-0.0 1,-0.1 0, 0.0 -0.896 83.7 -21.5-122.9 155.9 50.1 44.7 -3.9 30 31 A D S S+ 0 0 135 -2,-0.3 -1,-0.1 4,-0.1 85,-0.0 -0.969 100.5 46.1-122.6 7.1 50.2 47.6 -3.8 31 32 A S S > S- 0 0 16 84,-0.1 3,-1.5 1,-0.1 -3,-0.2 -0.579 80.9-104.5-100.4 167.6 51.9 49.2 -0.7 32 33 A P T 3 S+ 0 0 95 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.755 121.0 54.8 -58.7 -23.2 55.2 48.3 1.0 33 34 A Y T 3 S+ 0 0 69 1,-0.1 2,-1.6 -6,-0.0 70,-0.2 0.438 76.3 103.2 -92.6 -1.4 53.1 46.6 3.8 34 35 A D < + 0 0 2 -3,-1.5 -6,-2.7 -6,-0.2 2,-0.3 -0.657 53.2 125.5 -85.8 86.2 51.2 44.3 1.4 35 36 A I E -B 27 0A 25 -2,-1.6 2,-0.3 -8,-0.2 -8,-0.2 -0.967 38.5-166.2-140.4 145.9 53.2 41.1 2.2 36 37 A I E -B 26 0A 0 -10,-2.1 -10,-2.7 -2,-0.3 2,-0.3 -0.893 6.4-161.0-129.4 156.6 52.1 37.6 3.4 37 38 A S E -BC 25 98A 0 61,-1.7 61,-2.5 -2,-0.3 2,-0.4 -0.956 6.4-147.8-137.9 165.3 54.2 34.8 4.8 38 39 A L E -BC 24 97A 0 -14,-2.7 -14,-2.2 -2,-0.3 2,-0.4 -0.998 6.6-159.9-136.0 130.6 53.9 31.1 5.3 39 40 A H E -BC 23 96A 3 57,-2.8 57,-2.0 -2,-0.4 2,-0.4 -0.928 3.2-166.1-111.4 139.7 55.3 28.8 8.0 40 41 A K E -BC 22 95A 27 -18,-2.5 -18,-2.0 -2,-0.4 2,-0.4 -0.981 4.2-170.3-119.5 136.2 55.8 25.1 7.8 41 42 A V E +BC 21 94A 0 53,-3.0 53,-2.4 -2,-0.4 2,-0.3 -0.996 18.0 147.5-125.4 134.6 56.5 22.9 10.8 42 43 A N E -B 20 0A 9 -22,-1.9 -22,-3.2 -2,-0.4 51,-0.1 -0.974 48.1 -85.2-153.3 165.0 57.5 19.2 10.7 43 44 A L E > -B 19 0A 50 45,-0.5 3,-2.6 -2,-0.3 -24,-0.2 -0.392 58.3 -89.3 -67.0 147.6 59.5 16.7 12.5 44 45 A I T 3 S+ 0 0 92 -26,-2.4 -1,-0.1 1,-0.3 -26,-0.0 -0.338 122.6 31.6 -53.5 133.9 63.2 16.4 11.6 45 46 A G T 3 S- 0 0 85 -3,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.498 129.2 -71.5 87.8 -2.8 63.4 14.0 8.8 46 47 A G < - 0 0 39 -3,-2.6 2,-0.2 46,-0.1 -3,-0.1 0.156 37.8-125.0 105.2 151.9 59.9 15.0 7.5 47 48 A G - 0 0 11 2,-0.1 2,-0.3 -5,-0.1 45,-0.3 -0.584 25.1-123.4-116.3-177.3 56.2 15.0 8.0 48 49 A N E +d 92 0A 124 43,-2.6 45,-2.0 -2,-0.2 91,-0.0 -0.898 58.5 3.4-132.9 160.7 53.3 13.9 5.9 49 50 A D E S- 0 0 35 -2,-0.3 2,-0.3 90,-0.3 92,-0.1 -0.208 81.3 -87.1 65.4-156.2 50.0 15.2 4.4 50 51 A A E + 0 0 0 93,-0.1 95,-2.5 42,-0.1 2,-0.4 -0.890 34.8 176.2-159.5 122.4 49.0 18.8 4.9 51 52 A V E -de 94 145A 0 42,-2.0 44,-2.8 -2,-0.3 2,-0.5 -0.999 12.5-164.4-122.3 125.5 47.2 20.8 7.5 52 53 A L E -de 95 146A 0 93,-2.6 95,-3.4 -2,-0.4 2,-0.5 -0.948 5.6-158.2-110.1 128.6 46.9 24.6 7.1 53 54 A I E -de 96 147A 0 42,-2.7 44,-0.8 -2,-0.5 95,-0.2 -0.928 4.0-151.9-111.6 121.6 45.8 26.6 10.2 54 55 A L E - e 0 148A 0 93,-2.7 95,-2.5 -2,-0.5 98,-0.2 -0.798 18.8-134.0 -90.3 117.7 44.3 30.1 9.8 55 56 A P - 0 0 0 0, 0.0 3,-0.1 0, 0.0 6,-0.1 -0.266 16.5-122.2 -68.4 168.5 44.9 32.4 12.7 56 57 A G > - 0 0 5 1,-0.2 3,-2.0 95,-0.2 94,-0.1 -0.063 56.7 -34.9 -96.4-168.8 42.2 34.6 14.3 57 58 A T T 3 S- 0 0 40 1,-0.3 -1,-0.2 92,-0.1 3,-0.1 -0.319 130.7 -1.3 -59.4 130.3 42.0 38.4 14.8 58 59 A W T 3 S+ 0 0 18 1,-0.3 212,-3.0 214,-0.1 -1,-0.3 0.409 110.3 120.7 65.3 7.2 45.4 40.0 15.5 59 60 A S < - 0 0 6 -3,-2.0 40,-0.3 210,-0.2 2,-0.3 -0.407 42.0-169.2 -97.4 167.3 46.9 36.6 15.3 60 61 A S > - 0 0 0 38,-0.1 4,-1.9 -2,-0.1 38,-0.3 -0.962 39.2-108.2-147.9 163.1 49.6 35.3 12.9 61 62 A G H > S+ 0 0 0 36,-0.5 4,-1.0 -2,-0.3 5,-0.2 0.873 120.8 57.4 -62.5 -39.3 51.3 32.1 11.8 62 63 A E H >>>S+ 0 0 21 1,-0.2 4,-3.0 2,-0.2 3,-1.0 0.937 105.6 48.8 -54.7 -49.6 54.4 33.3 13.8 63 64 A Q H 3>5S+ 0 0 12 1,-0.2 4,-1.5 4,-0.2 -1,-0.2 0.899 108.8 55.0 -55.7 -41.4 52.3 33.5 17.0 64 65 A L H 3<5S+ 0 0 19 -4,-1.9 20,-0.4 2,-0.2 21,-0.3 0.653 119.3 30.8 -69.3 -19.1 50.9 30.0 16.3 65 66 A V H <<5S+ 0 0 0 -4,-1.0 -2,-0.2 -3,-1.0 -3,-0.2 0.821 139.6 9.0-102.8 -54.1 54.4 28.5 16.1 66 67 A T H <5S- 0 0 9 -4,-3.0 9,-0.3 -5,-0.2 8,-0.3 0.403 85.5-122.6-118.6 6.0 56.6 30.5 18.4 67 68 A I S < S-I 72 0B 30 3,-1.6 3,-2.0 -2,-0.3 200,-0.1 -0.969 86.3 -20.2-131.5 112.8 56.0 38.9 17.0 70 71 A N T 3 S- 0 0 90 -2,-0.4 3,-0.1 1,-0.3 -1,-0.0 0.845 128.4 -51.0 56.5 39.1 58.8 39.8 14.6 71 72 A G T 3 S+ 0 0 44 1,-0.3 2,-0.7 0, 0.0 -1,-0.3 0.525 104.1 134.6 76.5 5.3 61.2 37.6 16.5 72 73 A V E < -I 69 0B 66 -3,-2.0 -3,-1.6 196,-0.1 2,-0.4 -0.815 44.8-152.1 -86.8 115.8 60.3 39.2 19.9 73 74 A H E +I 68 0B 97 -2,-0.7 -5,-0.2 -5,-0.2 -6,-0.1 -0.789 28.3 171.7-102.1 137.5 59.8 36.2 22.2 74 75 A Y - 0 0 61 -7,-1.0 2,-0.3 -2,-0.4 -1,-0.1 0.535 67.9 -5.5-114.8 -19.5 57.6 36.1 25.3 75 76 A T S S- 0 0 46 -9,-0.3 -1,-0.2 -8,-0.3 186,-0.0 -0.944 71.9 -94.5-162.4 175.8 57.7 32.5 26.3 76 77 A I - 0 0 114 -2,-0.3 -61,-0.1 -3,-0.1 -9,-0.1 -0.951 47.0-122.5-104.6 119.9 59.0 29.0 25.4 77 78 A P - 0 0 5 0, 0.0 2,-0.5 0, 0.0 5,-0.0 -0.338 15.2-149.0 -66.6 143.8 56.3 27.0 23.5 78 79 A D > - 0 0 40 1,-0.1 3,-1.7 -62,-0.0 4,-0.2 -0.959 8.5-145.9-109.8 120.2 55.1 23.7 24.8 79 80 A Y G > S+ 0 0 58 -2,-0.5 3,-1.0 1,-0.3 7,-0.4 0.794 99.8 61.4 -58.3 -27.9 54.1 21.3 22.0 80 81 A R G 3 S+ 0 0 117 1,-0.2 -1,-0.3 5,-0.1 260,-0.2 0.830 108.9 42.4 -66.5 -26.7 51.4 19.9 24.3 81 82 A K G < S+ 0 0 50 -3,-1.7 2,-0.4 1,-0.1 -1,-0.2 0.243 105.0 73.4-104.3 9.7 49.8 23.3 24.4 82 83 A S <> - 0 0 16 -3,-1.0 4,-2.9 -4,-0.2 5,-0.3 -0.970 61.3-156.2-134.6 114.6 50.1 24.2 20.7 83 84 A I H > S+ 0 0 11 -2,-0.4 4,-2.4 247,-0.3 5,-0.2 0.880 97.9 51.6 -55.3 -40.6 48.0 22.6 18.0 84 85 A V H > S+ 0 0 1 -20,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.965 115.7 38.5 -62.2 -53.6 50.7 23.4 15.4 85 86 A L H > S+ 0 0 0 -21,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.878 115.7 53.5 -65.9 -39.8 53.5 21.8 17.3 86 87 A Y H X S+ 0 0 19 -4,-2.9 4,-1.3 -7,-0.4 -1,-0.2 0.923 111.3 44.4 -61.4 -49.5 51.4 18.9 18.6 87 88 A L H <>S+ 0 0 1 -4,-2.4 5,-2.1 -5,-0.3 -2,-0.2 0.898 113.6 51.1 -65.7 -38.5 50.3 17.9 15.1 88 89 A A H ><5S+ 0 0 0 -4,-2.1 3,-1.7 -5,-0.2 -45,-0.5 0.914 108.4 51.7 -63.7 -41.8 53.8 18.3 13.7 89 90 A R H 3<5S+ 0 0 90 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.811 107.0 55.8 -62.1 -28.1 55.2 16.0 16.6 90 91 A N T 3<5S- 0 0 74 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.192 131.4 -89.4 -95.3 17.0 52.5 13.5 15.6 91 92 A G T < 5S+ 0 0 23 -3,-1.7 -43,-2.6 1,-0.3 2,-0.2 0.358 81.6 128.2 103.8 -0.2 53.8 13.3 12.0 92 93 A F E < - d 0 48A 30 -5,-2.1 2,-0.7 -45,-0.3 -1,-0.3 -0.559 59.5-125.9 -88.8 148.0 51.9 16.0 10.0 93 94 A N E - 0 0 10 -45,-2.0 -42,-2.0 -2,-0.2 2,-0.4 -0.857 38.8-167.0 -80.8 119.1 53.2 18.7 7.8 94 95 A V E -Cd 41 51A 0 -53,-2.4 -53,-3.0 -2,-0.7 2,-0.3 -0.946 8.5-175.4-118.7 134.3 51.6 21.8 9.4 95 96 A Y E -Cd 40 52A 0 -44,-2.8 -42,-2.7 -2,-0.4 2,-0.3 -0.884 4.5-176.9-127.0 154.1 51.4 25.2 7.8 96 97 A T E -Cd 39 53A 1 -57,-2.0 -57,-2.8 -2,-0.3 2,-0.3 -0.977 18.1-127.6-157.3 147.1 50.2 28.6 9.0 97 98 A I E -C 38 0A 0 -44,-0.8 2,-0.7 -2,-0.3 -36,-0.5 -0.686 2.4-146.4-105.6 136.7 49.9 32.0 7.4 98 99 A D E -C 37 0A 4 -61,-2.5 -61,-1.7 -2,-0.3 -38,-0.1 -0.939 29.6-145.5 -93.3 112.7 51.0 35.5 8.4 99 100 A Y > - 0 0 0 -2,-0.7 3,-2.3 -40,-0.3 4,-0.1 -0.293 32.5 -93.1 -70.7 171.7 48.3 37.8 7.1 100 101 A R G > S+ 0 0 14 1,-0.3 3,-2.1 2,-0.2 4,-0.2 0.752 122.2 73.1 -58.6 -28.1 49.2 41.3 5.8 101 102 A T G > S+ 0 0 2 1,-0.3 3,-1.1 2,-0.2 171,-0.3 0.751 83.3 70.1 -56.2 -24.4 48.5 42.6 9.4 102 103 A H G < S+ 0 0 4 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.500 98.1 48.6 -76.3 0.2 51.7 40.9 10.3 103 104 A Y G < S+ 0 0 48 -3,-2.1 -1,-0.2 -70,-0.2 -2,-0.2 0.339 82.1 113.3-120.2 4.9 53.7 43.6 8.4 104 105 A V < - 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