==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-SEP-08 3EJ7 . COMPND 2 MOLECULE: ALPHA-SUBUNIT OF TRANS-3-CHLOROACRYLIC ACID . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS PAVONACEAE; . AUTHOR S.PEGAN,H.SERRANO,C.P.WHITMAN,A.D.MESECAR . 685 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26505.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 517 75.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 96 14.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 12.1 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 . 4 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 . 55 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 204 29.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 0 0 0 0 0 0 0 0 0 0 0 0 1 11 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 12 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 15 0 0 6 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 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 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 P 0 0 3 0, 0.0 38,-2.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 152.8 12.3 -32.1 -15.2 2 2 A M E -aB 39 178A 1 176,-2.0 176,-3.3 36,-0.2 2,-0.4 -0.992 360.0-172.7-127.7 128.2 9.8 -29.8 -13.6 3 3 A I E -aB 40 177A 3 36,-3.2 38,-2.0 -2,-0.4 2,-0.3 -0.952 3.3-174.8-120.4 137.8 6.1 -30.5 -14.0 4 4 A S E -aB 41 176A 5 172,-2.3 172,-2.4 -2,-0.4 2,-0.4 -0.962 7.0-164.9-126.8 148.3 3.1 -28.3 -13.0 5 5 A C E -aB 42 175A 0 36,-2.1 38,-3.0 -2,-0.3 2,-0.5 -0.959 1.9-165.8-133.2 116.0 -0.7 -29.0 -13.1 6 6 A D E +aB 43 174A 2 168,-2.5 168,-2.1 -2,-0.4 2,-0.3 -0.893 31.5 150.4 -96.9 122.7 -3.2 -26.2 -12.7 7 7 A M E -a 44 0A 0 36,-2.5 38,-0.9 -2,-0.5 3,-0.1 -0.992 49.3 -77.2-154.8 158.4 -6.6 -27.7 -12.0 8 8 A A E > -a 45 0A 29 -2,-0.3 3,-0.5 36,-0.2 38,-0.2 -0.264 53.4-108.9 -56.9 135.0 -10.0 -27.2 -10.3 9 9 A Y T 3 S+ 0 0 175 36,-2.9 -1,-0.1 1,-0.2 38,-0.1 -0.364 88.6 76.5 -59.5 145.2 -10.0 -27.7 -6.6 10 10 A G T 3 + 0 0 51 1,-0.4 -1,-0.2 -3,-0.1 2,-0.2 0.228 52.8 124.7 136.5 -16.7 -11.8 -30.9 -5.4 11 11 A R < - 0 0 50 -3,-0.5 -1,-0.4 1,-0.1 192,-0.1 -0.521 59.4-117.4 -74.7 142.7 -9.5 -33.9 -6.1 12 12 A T > - 0 0 77 -2,-0.2 4,-2.0 1,-0.1 5,-0.2 -0.240 22.6-110.2 -70.6 161.2 -8.7 -36.2 -3.1 13 13 A D H > S+ 0 0 95 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.909 121.9 54.9 -59.8 -38.3 -5.2 -36.7 -1.7 14 14 A E H > S+ 0 0 142 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.903 106.8 48.7 -61.0 -41.3 -5.4 -40.2 -3.1 15 15 A Q H > S+ 0 0 62 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.869 109.9 52.6 -65.7 -35.7 -6.2 -39.0 -6.6 16 16 A K H X S+ 0 0 7 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.871 107.6 51.2 -68.2 -36.7 -3.3 -36.5 -6.4 17 17 A R H X S+ 0 0 100 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.837 110.6 48.9 -66.9 -35.5 -1.0 -39.4 -5.5 18 18 A A H X S+ 0 0 45 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.931 110.5 51.8 -66.8 -47.5 -2.2 -41.4 -8.5 19 19 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.923 112.9 43.9 -52.9 -51.8 -1.7 -38.3 -10.7 20 20 A S H X S+ 0 0 9 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.871 111.4 53.5 -65.0 -38.3 1.9 -37.8 -9.5 21 21 A A H X S+ 0 0 42 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.927 114.2 43.1 -64.3 -42.5 2.7 -41.6 -9.7 22 22 A G H X S+ 0 0 7 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.934 116.5 45.0 -66.4 -49.7 1.6 -41.6 -13.4 23 23 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.2 5,-0.3 0.908 113.5 50.8 -64.0 -42.5 3.2 -38.4 -14.4 24 24 A L H X S+ 0 0 3 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.893 112.1 47.9 -61.2 -41.1 6.5 -39.3 -12.7 25 25 A R H X S+ 0 0 115 -4,-1.7 4,-2.5 -5,-0.2 -2,-0.2 0.951 114.7 43.8 -64.7 -50.1 6.6 -42.6 -14.4 26 26 A V H X S+ 0 0 4 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.893 117.1 44.1 -68.6 -41.0 5.8 -41.3 -17.9 27 27 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.4 0.915 115.1 50.9 -66.0 -44.2 8.2 -38.3 -17.7 28 28 A S H X S+ 0 0 25 -4,-2.1 4,-1.6 -5,-0.3 -2,-0.2 0.888 112.4 45.5 -58.3 -43.8 10.9 -40.5 -16.2 29 29 A E H < S+ 0 0 135 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.847 116.7 45.0 -71.3 -34.5 10.5 -43.2 -18.9 30 30 A A H < S+ 0 0 9 -4,-1.9 -2,-0.2 -5,-0.2 -3,-0.2 0.902 124.0 31.8 -75.3 -42.2 10.5 -40.6 -21.7 31 31 A T H < S- 0 0 31 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.721 98.8-130.9 -87.3 -23.5 13.4 -38.4 -20.5 32 32 A G < + 0 0 60 -4,-1.6 -3,-0.1 -5,-0.4 -4,-0.1 0.482 60.8 138.4 81.4 4.7 15.3 -41.3 -18.9 33 33 A E - 0 0 57 -6,-0.4 -1,-0.3 -5,-0.1 -2,-0.1 -0.580 61.1-103.4 -82.8 142.8 15.7 -39.2 -15.7 34 34 A P > - 0 0 53 0, 0.0 3,-3.0 0, 0.0 4,-0.2 -0.354 30.6-113.3 -63.7 147.5 15.2 -40.9 -12.3 35 35 A R G > S+ 0 0 96 1,-0.3 3,-1.8 2,-0.2 131,-0.5 0.822 117.0 64.2 -49.9 -35.6 11.9 -40.1 -10.6 36 36 A E G 3 S+ 0 0 87 1,-0.3 129,-0.5 129,-0.2 -1,-0.3 0.668 96.5 59.3 -61.4 -17.7 13.9 -38.2 -7.8 37 37 A N G < S+ 0 0 46 -3,-3.0 2,-0.6 128,-0.1 -1,-0.3 0.379 88.1 86.5 -92.9 2.7 14.9 -35.7 -10.6 38 38 A I < - 0 0 1 -3,-1.8 128,-0.4 -4,-0.2 2,-0.3 -0.922 62.9-158.3-112.6 110.8 11.4 -34.7 -11.5 39 39 A F E -a 2 0A 2 -38,-2.4 -36,-3.2 -2,-0.6 2,-0.4 -0.693 10.7-169.0 -82.9 139.4 9.7 -31.9 -9.5 40 40 A F E -aC 3 163A 0 123,-2.0 123,-2.5 -2,-0.3 2,-0.4 -0.996 9.0-179.2-133.7 133.2 5.9 -31.7 -9.4 41 41 A V E -aC 4 162A 2 -38,-2.0 -36,-2.1 -2,-0.4 2,-0.5 -0.998 12.4-155.6-127.2 132.5 3.5 -29.0 -8.2 42 42 A I E -a 5 0A 3 119,-2.6 2,-0.5 -2,-0.4 -36,-0.2 -0.929 9.0-166.5 -99.2 126.9 -0.3 -29.0 -8.2 43 43 A R E -a 6 0A 25 -38,-3.0 -36,-2.5 -2,-0.5 2,-0.3 -0.977 10.7-169.7-115.6 125.0 -2.0 -25.5 -8.2 44 44 A E E +a 7 0A 52 -2,-0.5 2,-0.3 -38,-0.2 -36,-0.2 -0.813 12.1 161.6-116.4 157.9 -5.7 -25.5 -7.4 45 45 A G E -a 8 0A 16 -38,-0.9 -36,-2.9 -2,-0.3 2,-0.1 -0.960 39.4 -87.8-161.8 165.7 -8.4 -22.9 -7.6 46 46 A S > - 0 0 70 -2,-0.3 3,-1.8 -38,-0.2 4,-0.1 -0.306 50.1 -95.3 -78.9 170.4 -12.2 -22.5 -7.7 47 47 A G G > S+ 0 0 56 1,-0.3 3,-2.1 2,-0.2 -1,-0.1 0.805 119.0 64.6 -62.0 -37.8 -14.2 -22.6 -11.0 48 48 A I G 3 S+ 0 0 47 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.723 99.6 58.0 -54.8 -19.4 -14.4 -18.8 -11.5 49 49 A N G < S+ 0 0 5 -3,-1.8 223,-2.9 222,-0.1 2,-0.4 0.416 101.5 66.3 -93.4 -0.7 -10.6 -19.0 -11.9 50 50 A F E < -G 271 0B 24 -3,-2.1 2,-0.4 221,-0.2 221,-0.2 -0.970 48.9-175.7-126.5 140.2 -10.7 -21.5 -14.8 51 51 A V E +G 270 0B 28 219,-2.2 219,-2.1 -2,-0.4 2,-0.3 -0.945 26.5 163.7-131.4 105.5 -11.9 -21.4 -18.4 52 52 A E 0 0 47 -2,-0.4 157,-0.1 217,-0.2 217,-0.1 -0.918 360.0 360.0-123.7 147.4 -11.5 -24.9 -19.9 53 53 A H 0 0 90 -2,-0.3 156,-0.2 155,-0.2 157,-0.1 0.117 360.0 360.0-137.9 360.0 -13.1 -26.3 -23.0 54 !* 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 55 1 B P 0 0 5 0, 0.0 38,-2.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 166.6 -0.4 -8.6 -12.2 56 2 B F E -hI 93 236B 4 180,-2.1 180,-2.7 36,-0.2 2,-0.5 -0.976 360.0-172.3-126.9 115.6 1.4 -11.1 -14.4 57 3 B I E -hI 94 235B 0 36,-3.0 38,-2.4 -2,-0.5 2,-0.5 -0.949 2.9-170.9-108.8 125.8 -0.1 -12.5 -17.5 58 4 B E E -hI 95 234B 8 176,-1.8 176,-2.2 -2,-0.5 2,-0.5 -0.975 4.9-167.6-118.6 125.8 1.7 -15.3 -19.3 59 5 B C E -hI 96 233B 1 36,-3.3 38,-2.8 -2,-0.5 2,-0.6 -0.971 7.4-162.0-121.8 127.0 0.4 -16.3 -22.8 60 6 B H E +hI 97 232B 5 172,-3.1 172,-1.9 -2,-0.5 2,-0.3 -0.943 23.9 161.2-111.3 118.3 1.5 -19.4 -24.6 61 7 B I E -h 98 0B 0 36,-2.4 38,-2.2 -2,-0.6 2,-0.2 -0.846 41.4 -90.4-129.3 167.6 0.8 -19.4 -28.4 62 8 B A E -h 99 0B 16 -2,-0.3 3,-0.4 36,-0.2 38,-0.2 -0.526 46.8-103.9 -73.9 145.6 1.9 -21.2 -31.5 63 9 B T S S+ 0 0 82 36,-2.5 -1,-0.1 -2,-0.2 38,-0.1 -0.267 87.1 82.4 -53.3 149.5 4.8 -19.8 -33.5 64 10 B G + 0 0 15 1,-0.5 587,-2.2 585,-0.1 588,-0.4 0.259 54.1 113.8 136.1 -14.8 3.7 -18.1 -36.7 65 11 B L - 0 0 32 -3,-0.4 -1,-0.5 585,-0.2 583,-0.1 -0.567 66.2-111.4 -83.8 152.0 2.7 -14.5 -36.0 66 12 B S > - 0 0 31 -2,-0.2 4,-1.9 1,-0.1 583,-0.2 -0.291 28.0-110.9 -69.5 162.2 4.6 -11.5 -37.2 67 13 B V H > S+ 0 0 59 581,-2.4 4,-2.3 2,-0.2 5,-0.2 0.902 119.3 53.9 -62.6 -40.4 6.5 -9.3 -34.7 68 14 B A H > S+ 0 0 65 580,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.946 108.9 47.7 -56.9 -51.2 4.0 -6.5 -35.4 69 15 B R H > S+ 0 0 104 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.879 111.3 50.4 -56.6 -44.8 1.0 -8.7 -34.6 70 16 B K H X S+ 0 0 19 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.880 109.5 50.3 -64.6 -39.7 2.6 -10.0 -31.4 71 17 B Q H X S+ 0 0 42 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.877 111.0 49.9 -67.5 -35.4 3.4 -6.5 -30.2 72 18 B Q H X S+ 0 0 75 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.889 108.3 53.9 -66.1 -40.4 -0.2 -5.5 -30.9 73 19 B L H X S+ 0 0 4 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.922 109.5 47.2 -56.4 -46.2 -1.3 -8.6 -28.9 74 20 B I H X S+ 0 0 4 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.948 111.7 50.4 -65.1 -49.2 0.7 -7.5 -25.9 75 21 B R H X S+ 0 0 92 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.890 112.7 47.3 -50.3 -46.1 -0.6 -4.0 -26.1 76 22 B D H X S+ 0 0 57 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.809 108.3 53.7 -73.1 -33.3 -4.2 -5.4 -26.3 77 23 B V H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.930 110.5 48.4 -58.3 -47.8 -3.7 -7.7 -23.3 78 24 B I H X S+ 0 0 13 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.947 112.2 49.8 -60.8 -47.9 -2.5 -4.7 -21.3 79 25 B D H X S+ 0 0 67 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.929 112.9 44.2 -54.7 -54.5 -5.6 -2.8 -22.4 80 26 B V H X S+ 0 0 10 -4,-2.6 4,-1.7 2,-0.2 5,-0.3 0.828 112.5 51.9 -65.1 -34.1 -8.1 -5.5 -21.5 81 27 B T H X>S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 5,-1.0 0.936 111.4 48.5 -64.5 -49.9 -6.5 -6.2 -18.2 82 28 B N H <5S+ 0 0 46 -4,-2.5 4,-0.5 -5,-0.2 -2,-0.2 0.889 114.0 46.6 -52.6 -44.2 -6.6 -2.6 -17.3 83 29 B K H <5S+ 0 0 149 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.769 120.2 34.1 -78.8 -26.7 -10.3 -2.3 -18.4 84 30 B S H <5S+ 0 0 18 -4,-1.7 -2,-0.2 -5,-0.2 -3,-0.2 0.870 132.1 22.8 -99.5 -41.1 -11.7 -5.3 -16.6 85 31 B I T <5S- 0 0 7 -4,-2.1 -3,-0.2 -5,-0.3 -2,-0.1 0.615 100.5-124.9-100.6 -12.7 -9.7 -5.7 -13.3 86 32 B G < + 0 0 55 -5,-1.0 -4,-0.2 -4,-0.5 2,-0.1 0.561 49.9 158.2 93.0 10.9 -8.7 -2.1 -13.2 87 33 B S - 0 0 7 -6,-0.7 -1,-0.3 1,-0.1 -2,-0.1 -0.440 46.0-113.6 -71.5 137.2 -4.9 -2.5 -12.9 88 34 B D > - 0 0 80 1,-0.1 3,-2.5 -2,-0.1 4,-0.5 -0.508 22.1-122.0 -64.6 136.5 -2.9 0.5 -14.0 89 35 B P G > S+ 0 0 53 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.881 111.9 68.6 -44.4 -40.6 -0.8 -0.2 -17.2 90 36 B K G 3 S+ 0 0 142 1,-0.3 254,-0.1 253,-0.1 253,-0.1 0.705 105.0 39.8 -52.9 -21.0 2.2 0.7 -15.0 91 37 B I G < S+ 0 0 52 -3,-2.5 2,-0.5 251,-0.1 -1,-0.3 0.347 92.1 103.9-113.4 6.2 1.7 -2.5 -12.9 92 38 B I < - 0 0 0 -3,-1.8 251,-2.1 -4,-0.5 2,-0.4 -0.790 48.7-169.3 -95.2 128.4 0.8 -4.9 -15.6 93 39 B N E -h 56 0B 6 -38,-2.5 -36,-3.0 -2,-0.5 2,-0.4 -0.957 2.8-171.1-116.8 131.9 3.4 -7.4 -16.8 94 40 B V E -hJ 57 340B 1 246,-2.1 246,-2.8 -2,-0.4 2,-0.4 -0.976 7.8-172.3-126.6 135.6 2.9 -9.6 -19.9 95 41 B L E -hJ 58 339B 0 -38,-2.4 -36,-3.3 -2,-0.4 2,-0.5 -0.989 5.6-166.5-126.9 121.9 5.0 -12.5 -21.2 96 42 B L E -h 59 0B 1 242,-2.4 2,-0.4 -2,-0.4 -36,-0.2 -0.929 7.7-176.2-110.7 125.0 4.4 -14.0 -24.6 97 43 B V E -h 60 0B 16 -38,-2.8 -36,-2.4 -2,-0.5 2,-0.4 -0.984 10.5-152.0-127.1 130.0 6.0 -17.3 -25.3 98 44 B E E -h 61 0B 52 -2,-0.4 2,-0.3 -38,-0.2 -36,-0.2 -0.856 15.1-177.2-104.9 142.7 5.7 -19.1 -28.7 99 45 B H E -h 62 0B 17 -38,-2.2 -36,-2.5 -2,-0.4 2,-0.2 -0.908 32.8 -99.5-133.5 157.8 5.9 -22.9 -29.2 100 46 B A > - 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