==== 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 19-NOV-09 3KRV . COMPND 2 MOLECULE: HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR N.RAKONJAC,P.REZACOVA,D.BOREK,F.COLLART,A.JOACHIMIAK,Z.OTWIN . 402 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17113.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 64.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 72 17.9 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 0.5 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 . 44 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 36 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 3 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 4 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 0 6 1 1 3 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 . 2 0 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 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 0 A A 0 0 147 0, 0.0 200,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 148.5 -15.2 24.1 -3.6 2 1 A M - 0 0 57 1,-0.1 2,-0.4 199,-0.1 200,-0.0 -0.256 360.0-151.1 -63.3 128.9 -13.0 27.1 -2.7 3 2 A K - 0 0 121 2,-0.0 198,-2.3 -2,-0.0 2,-0.5 -0.859 6.0-156.5 -95.2 140.3 -13.6 30.5 -4.2 4 3 A V E -A 200 0A 35 -2,-0.4 2,-0.6 196,-0.2 196,-0.2 -0.977 5.5-160.8-115.1 122.3 -10.6 32.8 -4.7 5 4 A Y E -A 199 0A 42 194,-3.6 194,-2.2 -2,-0.5 2,-0.8 -0.904 9.7-147.8-105.3 120.3 -11.4 36.5 -4.9 6 5 A D E +A 198 0A 51 -2,-0.6 192,-0.2 192,-0.2 -2,-0.0 -0.730 21.9 173.2 -83.6 113.7 -8.8 38.8 -6.4 7 6 A V + 0 0 1 190,-1.8 162,-1.8 -2,-0.8 2,-0.3 -0.059 39.6 109.7-112.4 33.6 -9.2 42.1 -4.5 8 7 A T - 0 0 6 160,-0.2 160,-0.1 189,-0.1 188,-0.1 -0.810 64.7-124.7-112.7 149.8 -6.2 43.9 -6.0 9 8 A A - 0 0 17 158,-0.4 40,-0.4 -2,-0.3 378,-0.3 -0.689 32.6-110.9 -93.6 143.6 -6.0 46.8 -8.4 10 9 A P - 0 0 52 0, 0.0 2,-0.5 0, 0.0 378,-0.2 -0.373 25.6-130.4 -75.2 158.3 -4.0 46.4 -11.6 11 10 A I B +i 388 0B 9 376,-2.7 378,-1.7 4,-0.1 2,-0.3 -0.905 46.1 123.4-114.2 124.8 -0.8 48.4 -12.2 12 11 A Y > - 0 0 89 -2,-0.5 3,-1.6 376,-0.1 2,-0.2 -0.960 65.3 -76.5-169.6 154.6 -0.1 50.4 -15.4 13 12 A E T 3 S+ 0 0 107 -2,-0.3 14,-0.1 1,-0.3 12,-0.0 -0.419 119.5 28.9 -60.3 132.2 0.8 53.9 -16.5 14 13 A G T 3 S+ 0 0 57 1,-0.3 -1,-0.3 12,-0.2 3,-0.1 0.544 89.2 138.2 90.1 8.8 -2.4 56.1 -16.4 15 14 A M < - 0 0 5 -3,-1.6 2,-0.3 1,-0.1 -1,-0.3 -0.311 68.1 -78.1 -74.8 166.7 -3.9 54.0 -13.5 16 15 A P + 0 0 41 0, 0.0 32,-0.3 0, 0.0 2,-0.3 -0.508 59.9 175.4 -66.0 129.7 -5.7 55.9 -10.7 17 16 A V > - 0 0 7 -2,-0.3 3,-2.4 30,-0.1 97,-0.1 -0.897 42.0 -62.5-133.1 169.1 -3.2 57.3 -8.2 18 17 A Y G > S- 0 0 63 1,-0.3 3,-1.8 -2,-0.3 6,-0.1 -0.193 117.2 -16.1 -59.8 122.2 -3.4 59.5 -5.2 19 18 A K G 3 S- 0 0 90 1,-0.3 -1,-0.3 96,-0.1 97,-0.1 0.659 111.0 -83.5 54.3 20.0 -4.9 62.9 -6.0 20 19 A N G < S+ 0 0 92 -3,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.597 74.9 169.9 67.1 14.6 -4.2 62.2 -9.7 21 20 A K X - 0 0 80 -3,-1.8 3,-2.0 1,-0.1 4,-0.4 -0.425 33.7-144.8 -68.0 120.7 -0.6 63.4 -9.3 22 21 A P G > S+ 0 0 88 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.856 97.2 61.7 -51.0 -42.6 1.5 62.5 -12.4 23 22 A E G 3 S+ 0 0 123 1,-0.3 -2,-0.1 -3,-0.0 21,-0.0 0.611 96.1 61.0 -61.2 -11.6 4.6 61.8 -10.3 24 23 A K G < S+ 0 0 28 -3,-2.0 20,-0.5 -6,-0.1 -1,-0.3 0.573 82.1 105.9 -95.6 -7.9 2.8 58.9 -8.5 25 24 A Q S < S- 0 0 35 -3,-1.6 -12,-0.1 -4,-0.4 2,-0.1 -0.400 74.2-120.1 -64.8 141.9 2.3 57.1 -11.7 26 25 A P - 0 0 3 0, 0.0 2,-0.4 0, 0.0 17,-0.2 -0.412 21.9-143.6 -75.4 161.8 4.5 54.0 -12.3 27 26 A K E -J 42 0C 92 15,-1.8 15,-2.4 -14,-0.1 2,-0.4 -0.999 5.2-157.0-126.8 128.5 6.9 53.8 -15.3 28 27 A R E -J 41 0C 95 -2,-0.4 2,-0.5 13,-0.2 13,-0.2 -0.877 7.0-166.2 -97.5 133.0 7.7 50.7 -17.4 29 28 A T E -J 40 0C 84 11,-2.5 11,-2.0 -2,-0.4 2,-0.3 -0.963 7.0-164.5-120.9 115.0 11.0 50.6 -19.3 30 29 A T E -J 39 0C 61 -2,-0.5 2,-0.4 9,-0.2 9,-0.2 -0.701 8.8-171.5 -96.5 146.1 11.4 47.9 -21.9 31 30 A I E -J 38 0C 111 7,-2.3 7,-2.2 -2,-0.3 2,-0.4 -0.979 10.2-165.6-133.6 126.3 14.6 46.7 -23.6 32 31 A T E +J 37 0C 71 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.920 16.9 175.8-118.1 137.2 14.5 44.2 -26.5 33 32 A N E > S-J 36 0C 120 3,-2.1 3,-1.6 -2,-0.4 2,-0.4 -0.838 70.3 -57.1-136.5 97.5 17.2 42.1 -28.2 34 33 A G T 3 S- 0 0 53 -2,-0.3 -1,-0.0 1,-0.2 0, 0.0 -0.579 122.9 -13.2 66.8-122.4 15.8 39.8 -30.9 35 34 A Y T 3 S+ 0 0 73 -2,-0.4 2,-0.6 -3,-0.1 -1,-0.2 0.518 115.8 98.5 -87.9 -11.2 13.1 37.6 -29.3 36 35 A V E < -J 33 0C 24 -3,-1.6 -3,-2.1 220,-0.1 2,-0.5 -0.722 50.0-176.0 -84.5 114.0 14.2 38.5 -25.6 37 36 A T E +J 32 0C 10 218,-2.4 2,-0.3 -2,-0.6 -5,-0.2 -0.953 6.6 172.0-109.2 128.8 12.1 41.2 -24.0 38 37 A E E -J 31 0C 55 -7,-2.2 -7,-2.3 -2,-0.5 2,-0.3 -0.998 6.9-173.2-133.6 139.3 13.0 42.5 -20.5 39 38 A S E -J 30 0C 2 -2,-0.3 205,-2.8 -9,-0.2 206,-0.4 -0.898 19.2-142.3-133.1 165.9 11.7 45.4 -18.4 40 39 A R E -JK 29 243C 45 -11,-2.0 -11,-2.5 -2,-0.3 2,-0.5 -0.929 14.6-150.1-117.2 143.2 12.0 47.4 -15.3 41 40 A I E -JK 28 242C 9 201,-3.1 201,-2.4 -2,-0.4 2,-0.5 -0.962 6.5-167.1-115.2 130.2 9.1 48.8 -13.2 42 41 A D E +JK 27 241C 40 -15,-2.4 -15,-1.8 -2,-0.5 2,-0.3 -0.945 25.9 158.0-115.5 110.6 9.6 52.0 -11.3 43 42 A M E - K 0 240C 2 197,-2.9 197,-2.6 -2,-0.5 -18,-0.1 -0.970 46.5-106.3-139.9 148.7 6.7 52.6 -8.8 44 43 A D E > - K 0 239C 6 -20,-0.5 3,-1.4 -2,-0.3 195,-0.3 -0.401 34.9-126.4 -56.7 138.9 5.7 54.4 -5.6 45 44 A V T 3 S+ 0 0 2 193,-2.6 6,-0.2 1,-0.3 -1,-0.1 0.707 110.5 57.2 -66.3 -14.2 5.6 51.9 -2.7 46 45 A H T 3 S+ 0 0 70 192,-0.4 2,-0.3 146,-0.1 -1,-0.3 0.049 79.4 137.7-102.1 22.2 2.1 53.1 -2.1 47 46 A T S < S- 0 0 7 -3,-1.4 -30,-0.1 2,-0.1 -22,-0.1 -0.540 70.8 -43.4 -76.4 133.1 0.8 52.3 -5.6 48 47 A G S S+ 0 0 4 -32,-0.3 2,-0.5 -2,-0.3 120,-0.1 -0.239 126.6 14.7 58.4-131.5 -2.6 50.7 -6.0 49 48 A T S S+ 0 0 4 -40,-0.4 146,-2.4 146,-0.2 2,-0.3 -0.645 88.7 155.2 -81.1 122.7 -3.2 47.9 -3.5 50 49 A H E -BC 166 194A 2 116,-2.2 116,-2.9 -2,-0.5 2,-0.4 -0.976 41.2-124.3-152.2 156.9 -0.6 48.2 -0.8 51 50 A I E -BC 165 193A 0 142,-2.8 142,-2.0 -2,-0.3 2,-0.4 -0.839 15.3-168.8-100.9 140.3 0.3 47.5 2.8 52 51 A D E -BC 164 192A 17 112,-3.2 112,-2.8 -2,-0.4 140,-0.2 -0.980 16.8-172.3-126.2 115.9 1.4 50.3 5.3 53 52 A A - 0 0 0 138,-3.2 110,-0.1 -2,-0.4 5,-0.1 -0.726 34.6 -87.4-108.7 154.5 2.9 48.8 8.5 54 53 A P > - 0 0 0 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.336 40.7-119.8 -55.6 141.1 3.9 50.4 11.8 55 54 A L G > S+ 0 0 133 1,-0.3 3,-1.5 2,-0.2 -2,-0.0 0.827 110.0 65.5 -50.3 -33.5 7.5 51.6 11.6 56 55 A H G 3 S+ 0 0 127 1,-0.3 -1,-0.3 102,-0.1 3,-0.1 0.683 88.3 67.7 -72.4 -13.4 8.5 49.3 14.5 57 56 A M G < S+ 0 0 37 -3,-2.0 2,-0.4 1,-0.2 -1,-0.3 0.690 105.0 41.3 -72.7 -16.9 7.7 46.2 12.5 58 57 A V < 0 0 9 -3,-1.5 -1,-0.2 -4,-0.3 7,-0.1 -0.955 360.0 360.0-142.6 109.5 10.6 46.8 10.1 59 58 A E 0 0 189 -2,-0.4 -1,-0.1 -3,-0.1 5,-0.0 -0.082 360.0 360.0 70.6 360.0 14.2 47.9 11.1 60 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 61 62 A T 0 0 155 0, 0.0 2,-1.1 0, 0.0 128,-0.0 0.000 360.0 360.0 360.0-153.7 18.7 42.0 8.5 62 63 A F + 0 0 107 126,-0.1 2,-0.3 2,-0.0 152,-0.1 -0.291 360.0 176.4 -89.0 56.5 16.8 41.0 5.5 63 64 A E + 0 0 75 -2,-1.1 126,-2.7 125,-0.1 2,-0.3 -0.436 6.9 159.8 -74.8 122.5 14.1 42.6 7.5 64 65 A T - 0 0 22 -2,-0.3 124,-0.1 124,-0.2 -5,-0.1 -0.837 51.5 -66.8-137.1 164.5 10.7 42.9 5.8 65 66 A I - 0 0 7 125,-0.3 -7,-0.1 122,-0.3 126,-0.0 -0.380 63.5-119.0 -52.9 126.5 7.0 43.4 6.8 66 67 A P - 0 0 48 0, 0.0 3,-0.3 0, 0.0 4,-0.3 -0.348 13.3-147.0 -77.8 158.7 6.1 40.2 8.7 67 68 A L > + 0 0 28 1,-0.2 4,-1.5 2,-0.1 115,-0.2 0.481 68.6 102.3-100.8 -8.9 3.4 37.9 7.4 68 69 A N T 4 S+ 0 0 133 1,-0.3 -1,-0.2 2,-0.2 0, 0.0 0.765 98.6 26.5 -51.1 -33.3 1.8 36.5 10.6 69 70 A D T 4 S+ 0 0 53 -3,-0.3 -1,-0.3 1,-0.1 -2,-0.1 0.648 113.1 63.3-107.0 -21.4 -1.1 38.8 10.3 70 71 A L T 4 S+ 0 0 0 -4,-0.3 112,-2.4 1,-0.2 2,-0.5 0.624 103.1 56.4 -78.1 -10.5 -1.3 39.4 6.6 71 72 A V E < S+D 181 0A 19 -4,-1.5 110,-0.2 110,-0.2 -1,-0.2 -0.928 93.7 50.5-125.9 106.4 -1.9 35.7 6.1 72 73 A G E S-D 180 0A 3 108,-2.2 108,-3.2 -2,-0.5 -3,-0.1 -0.980 88.3 -18.8 157.7-172.4 -5.0 34.4 8.0 73 74 A P E +D 179 0A 85 0, 0.0 28,-0.3 0, 0.0 2,-0.3 -0.299 56.8 172.2 -65.8 142.4 -8.7 34.8 8.8 74 75 A C E -D 178 0A 3 104,-2.9 104,-2.0 26,-0.1 2,-0.4 -0.897 25.9-129.4-138.7 179.3 -10.3 38.1 8.3 75 76 A K E -De 177 102A 17 26,-2.2 28,-3.1 -2,-0.3 2,-0.5 -0.997 13.3-158.0-131.8 128.7 -13.8 39.7 8.3 76 77 A L E -De 176 103A 3 100,-2.6 100,-2.1 -2,-0.4 2,-0.4 -0.940 9.9-163.4-110.4 129.9 -15.2 41.8 5.6 77 78 A F E - 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0 0 0 140,-4.4 3,-2.5 -2,-0.3 4,-0.4 -0.848 28.3-112.3-100.7 148.4 5.2 36.0 -19.0 253 53 B P G >> S+ 0 0 31 0, 0.0 3,-1.9 0, 0.0 4,-1.9 0.870 113.1 71.9 -46.1 -35.5 5.4 34.4 -22.6 254 54 B L G 34 S+ 0 0 27 7,-2.7 -217,-0.3 1,-0.3 6,-0.2 0.739 80.5 74.3 -52.8 -29.3 6.3 37.9 -23.9 255 55 B H G <4 S+ 0 0 8 -3,-2.5 -218,-2.4 137,-0.4 -1,-0.3 0.865 118.3 11.5 -48.4 -44.6 9.7 37.5 -22.3 256 56 B M T <4 S+ 0 0 7 -3,-1.9 2,-0.5 -4,-0.4 -2,-0.2 0.450 122.4 67.1-115.4 -9.2 10.9 34.9 -25.0 257 57 B V S >< S- 0 0 59 -4,-1.9 3,-2.3 4,-0.1 -1,-0.1 -0.956 81.4-126.1-121.2 112.3 8.1 35.3 -27.7 258 58 B E T 3 S+ 0 0 136 -2,-0.5 3,-0.1 1,-0.3 -3,-0.1 -0.330 101.5 8.8 -58.2 136.3 7.7 38.6 -29.7 259 59 B G T 3 S+ 0 0 83 1,-0.2 -1,-0.3 -5,-0.1 3,-0.1 0.690 103.4 158.4 55.9 22.2 4.0 39.8 -29.4 260 60 B G < - 0 0 13 -3,-2.3 -1,-0.2 -6,-0.2 -6,-0.2 -0.286 52.6 -75.2 -72.0 156.6 3.7 37.0 -26.8 261 61 B A - 0 0 46 -3,-0.1 -7,-2.7 -8,-0.1 -6,-0.3 -0.239 53.7-139.5 -49.8 133.2 1.1 37.0 -24.0 262 62 B T > - 0 0 30 -9,-0.2 3,-1.7 -10,-0.1 4,-0.3 -0.334 30.6 -79.7 -93.9 178.6 1.9 39.5 -21.3 263 63 B F G > S+ 0 0 5 128,-1.9 3,-1.7 1,-0.3 126,-0.1 0.732 118.3 58.3 -57.6 -40.0 1.5 39.2 -17.5 264 64 B E G 3 S+ 0 0 94 1,-0.3 -1,-0.3 123,-0.1 4,-0.2 0.617 95.5 69.6 -68.5 -10.0 -2.2 39.8 -16.8 265 65 B T G < S+ 0 0 76 -3,-1.7 -1,-0.3 2,-0.1 -2,-0.2 0.652 71.4 103.2 -81.9 -16.5 -3.0 36.8 -19.1 266 66 B I S < S- 0 0 23 -3,-1.7 2,-0.7 -4,-0.3 5,-0.0 -0.530 83.1-121.7 -64.3 121.8 -1.5 34.4 -16.6 267 67 B P >> - 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