==== 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 01-APR-09 3GWY . COMPND 2 MOLECULE: PUTATIVE CTP PYROPHOSPHOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS; . AUTHOR Y.PATSKOVSKY,R.ROMERO,M.GILMORE,J.DO,S.WASSERMAN,J.M.SAUDER, . 254 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14139.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 22.0 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 . 4 1.6 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 . 29 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 17.3 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 2 0 0 0 1 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 0 0 0 0 1 1 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 3 2 0 1 1 0 1 0 1 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 3 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 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 S 0 0 26 0, 0.0 2,-0.2 0, 0.0 161,-0.1 0.000 360.0 360.0 360.0-128.3 -6.7 17.9 23.1 2 1 A L - 0 0 13 1,-0.1 71,-0.4 161,-0.1 3,-0.1 -0.429 360.0-158.8 -68.6 123.3 -6.6 17.5 19.3 3 2 A K S S- 0 0 98 -2,-0.2 2,-0.3 1,-0.2 70,-0.2 0.835 75.9 -7.8 -66.8 -37.3 -4.8 20.2 17.4 4 3 A S - 0 0 42 68,-0.1 2,-0.5 2,-0.0 -1,-0.2 -0.987 53.4-146.5-156.9 154.8 -6.6 19.3 14.2 5 4 A I E -a 74 0A 7 68,-2.6 70,-2.5 -2,-0.3 2,-0.5 -0.998 18.8-169.3-121.0 121.4 -8.9 16.7 12.6 6 5 A E E -a 75 0A 53 -2,-0.5 28,-2.7 28,-0.4 2,-0.4 -0.971 2.8-170.9-112.1 126.3 -8.3 16.1 8.9 7 6 A V E -aB 76 33A 3 68,-2.7 70,-2.2 -2,-0.5 2,-0.4 -0.912 5.6-156.0-115.4 141.4 -10.8 14.0 7.1 8 7 A V E -aB 77 32A 1 24,-3.0 24,-1.9 -2,-0.4 2,-0.4 -0.938 5.1-166.1-118.3 142.6 -10.3 12.7 3.5 9 8 A A E -aB 78 31A 2 68,-2.4 70,-2.5 -2,-0.4 2,-0.5 -0.996 11.4-143.7-129.1 138.0 -13.0 11.7 0.9 10 9 A A E -a 79 0A 0 20,-3.3 2,-0.8 -2,-0.4 70,-0.2 -0.870 4.2-163.3-101.3 124.7 -12.6 9.8 -2.3 11 10 A V E -a 80 0A 0 68,-2.8 70,-2.9 -2,-0.5 2,-0.6 -0.880 18.7-168.7-105.0 96.8 -14.7 10.7 -5.3 12 11 A I E -a 81 0A 0 -2,-0.8 7,-2.2 7,-0.4 2,-0.4 -0.798 3.0-166.9 -98.7 118.3 -14.3 7.6 -7.4 13 12 A R E +D 18 0B 95 68,-1.4 2,-0.3 -2,-0.6 5,-0.2 -0.876 21.0 168.0-111.4 136.9 -15.5 7.8 -11.0 14 13 A L E > S-D 17 0B 94 3,-2.5 3,-1.8 -2,-0.4 2,-0.2 -0.917 73.3 -39.4-137.3 117.9 -16.2 5.3 -13.7 15 14 A G T 3 S- 0 0 58 -2,-0.3 0, 0.0 1,-0.3 0, 0.0 -0.501 122.4 -28.8 68.7-131.4 -18.1 6.6 -16.7 16 15 A E T 3 S+ 0 0 124 -2,-0.2 85,-0.4 -3,-0.1 2,-0.3 0.316 122.0 98.5 -92.8 8.0 -20.9 9.0 -15.6 17 16 A K E < -D 14 0B 68 -3,-1.8 -3,-2.5 83,-0.1 2,-0.4 -0.754 55.1-158.7-111.8 144.2 -21.1 7.1 -12.3 18 17 A Y E -DE 13 99B 34 81,-2.9 81,-2.1 -2,-0.3 2,-0.7 -0.929 28.7-112.0-119.3 139.2 -19.7 7.7 -8.9 19 18 A L E - E 0 98B 0 -7,-2.2 2,-0.4 -2,-0.4 -7,-0.4 -0.588 40.9-179.5 -74.2 111.0 -19.1 5.2 -6.0 20 19 A C E - E 0 97B 0 77,-3.1 77,-3.0 -2,-0.7 2,-0.3 -0.945 9.4-155.4-115.5 130.4 -21.6 6.2 -3.3 21 20 A V E -FE 28 96B 0 7,-3.0 7,-2.8 -2,-0.4 2,-0.5 -0.807 12.3-159.1-112.3 147.3 -21.8 4.3 0.0 22 21 A Q E FE 27 95B 67 73,-3.0 73,-1.5 -2,-0.3 5,-0.2 -0.905 360.0 360.0-122.3 101.1 -24.5 3.8 2.6 23 22 A R 0 0 38 3,-0.5 -1,-0.1 -2,-0.5 4,-0.1 0.772 360.0 360.0-114.1 360.0 -23.1 2.8 5.9 24 ! 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 25 32 A F 0 0 200 0, 0.0 83,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 155.6 -28.9 5.7 7.3 26 33 A R - 0 0 105 1,-0.1 -3,-0.5 81,-0.1 2,-0.3 -0.379 360.0-102.6 -98.7 172.5 -27.5 8.3 4.8 27 34 A Y E +Fg 22 109B 23 81,-2.9 83,-2.9 -5,-0.2 2,-0.3 -0.692 42.4 166.1 -92.2 150.7 -25.3 8.2 1.8 28 35 A E E -F 21 0B 25 -7,-2.8 -7,-3.0 -2,-0.3 83,-0.0 -0.963 37.7-102.7-151.9 167.6 -21.6 9.3 1.8 29 36 A F - 0 0 2 -2,-0.3 -9,-0.1 -9,-0.2 -18,-0.1 -0.748 49.0-102.8 -88.4 143.8 -18.3 9.2 -0.1 30 37 A P S S+ 0 0 0 0, 0.0 -20,-3.3 0, 0.0 2,-0.3 -0.381 72.3 92.4 -71.5 149.6 -15.8 6.6 1.1 31 38 A G E -B 9 0A 5 -22,-0.2 2,-0.3 16,-0.2 -22,-0.2 -0.960 42.1-161.1 164.7-151.7 -12.9 7.9 3.2 32 39 A G E -B 8 0A 1 -24,-1.9 -24,-3.0 -2,-0.3 2,-0.2 -0.984 37.3 -35.6 164.9-165.1 -11.8 8.5 6.8 33 40 A K E -B 7 0A 43 -2,-0.3 2,-0.4 -26,-0.2 -26,-0.2 -0.575 49.6-118.9 -93.2 149.3 -9.5 10.3 9.1 34 41 A V - 0 0 32 -28,-2.7 -28,-0.4 -2,-0.2 2,-0.2 -0.715 26.3-137.8 -84.5 130.3 -5.8 11.1 8.5 35 42 A E > - 0 0 104 -2,-0.4 3,-1.8 4,-0.2 2,-0.3 -0.606 35.2 -89.1 -81.1 150.3 -3.4 9.5 11.0 36 43 A E T 3 S+ 0 0 143 1,-0.2 3,-0.1 -2,-0.2 -1,-0.1 -0.442 115.9 28.8 -63.5 121.5 -0.5 11.6 12.4 37 44 A G T 3 S+ 0 0 79 1,-0.4 2,-0.3 -2,-0.3 -1,-0.2 0.297 98.6 106.4 108.3 -6.3 2.5 11.2 10.1 38 45 A E < - 0 0 48 -3,-1.8 -1,-0.4 2,-0.0 2,-0.1 -0.798 66.1-127.4-102.5 146.2 0.5 10.6 6.9 39 46 A S > - 0 0 55 -2,-0.3 4,-2.0 -3,-0.1 -4,-0.2 -0.436 34.3-106.6 -76.4 165.9 -0.1 12.8 3.9 40 47 A L H > S+ 0 0 36 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.862 118.6 49.2 -62.9 -41.5 -3.7 13.3 2.8 41 48 A Q H > S+ 0 0 86 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.894 112.1 46.1 -66.6 -44.2 -3.3 11.1 -0.3 42 49 A E H > S+ 0 0 101 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.845 110.8 54.8 -70.8 -30.1 -1.7 8.2 1.5 43 50 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.886 111.0 45.6 -60.6 -41.4 -4.4 8.5 4.2 44 51 A L H X S+ 0 0 0 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.904 111.5 49.9 -73.1 -42.2 -7.0 8.2 1.5 45 52 A Q H X S+ 0 0 68 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.881 114.8 45.3 -63.9 -40.8 -5.4 5.3 -0.3 46 53 A R H X S+ 0 0 42 -4,-2.0 4,-2.9 2,-0.2 5,-0.2 0.913 111.5 52.7 -64.0 -47.0 -5.0 3.4 3.0 47 54 A E H X S+ 0 0 10 -4,-2.2 4,-2.1 1,-0.2 5,-0.2 0.877 111.4 45.7 -60.4 -38.4 -8.6 4.2 4.1 48 55 A I H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 6,-1.1 0.885 114.1 48.5 -73.8 -40.3 -10.0 2.8 0.8 49 56 A M H X S+ 0 0 85 -4,-1.8 4,-1.8 4,-0.2 -2,-0.2 0.915 113.6 48.2 -60.5 -46.9 -7.9 -0.3 1.0 50 57 A E H < S+ 0 0 104 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.922 121.9 31.1 -61.4 -49.4 -8.8 -1.0 4.6 51 58 A E H < S+ 0 0 32 -4,-2.1 40,-0.6 -5,-0.2 -1,-0.2 0.776 139.1 15.3 -84.4 -25.3 -12.6 -0.5 4.3 52 59 A M H < S- 0 0 3 -4,-2.0 37,-3.5 -5,-0.2 -3,-0.2 0.384 84.6-125.8-132.3 0.6 -13.1 -1.8 0.7 53 60 A D < + 0 0 63 -4,-1.8 2,-0.6 -5,-0.3 -4,-0.2 0.713 63.6 147.2 51.8 25.5 -10.0 -3.7 -0.5 54 61 A Y - 0 0 6 -6,-1.1 2,-0.6 35,-0.1 -1,-0.2 -0.810 44.3-146.3-104.8 116.9 -10.1 -1.2 -3.4 55 62 A V + 0 0 69 -2,-0.6 29,-2.8 32,-0.4 30,-1.9 -0.726 31.0 168.4 -85.3 116.7 -6.8 -0.1 -5.0 56 63 A I E -C 83 0A 6 -2,-0.6 2,-0.5 27,-0.3 -7,-0.1 -0.881 34.4-133.7-125.2 156.7 -7.1 3.5 -6.2 57 64 A E E -C 82 0A 114 25,-3.5 25,-2.9 -2,-0.3 2,-0.4 -0.965 27.8-131.5-104.9 129.1 -4.9 6.3 -7.5 58 65 A V E +C 81 0A 22 -2,-0.5 23,-0.2 23,-0.2 3,-0.1 -0.676 33.2 176.1 -80.5 127.5 -5.6 9.7 -5.8 59 66 A G E - 0 0 23 21,-2.6 2,-0.1 -2,-0.4 22,-0.1 0.149 40.7 -14.5-105.1-138.2 -5.9 12.5 -8.4 60 67 A E E - 0 0 160 19,-0.1 20,-3.1 1,-0.1 2,-0.4 -0.402 66.9-109.4 -74.8 143.2 -6.7 16.2 -8.2 61 68 A K E -C 79 0A 90 18,-0.2 18,-0.3 1,-0.1 3,-0.1 -0.556 26.9-168.2 -71.0 124.4 -8.2 17.8 -5.1 62 69 A L E - 0 0 50 16,-2.4 2,-0.3 -2,-0.4 17,-0.2 0.882 60.5 -26.1 -81.0 -45.2 -11.8 18.8 -5.7 63 70 A L E -C 78 0A 34 15,-1.1 15,-2.5 2,-0.0 2,-0.4 -0.978 47.1-132.5-163.9 161.3 -12.5 21.0 -2.6 64 71 A T E -C 77 0A 51 -2,-0.3 2,-0.8 13,-0.2 13,-0.2 -0.995 17.4-151.7-122.2 124.2 -11.6 21.7 1.0 65 72 A V E -C 76 0A 19 11,-2.9 11,-2.5 -2,-0.4 2,-0.2 -0.873 17.7-170.1 -97.6 112.3 -14.3 22.0 3.5 66 73 A H E -C 75 0A 132 -2,-0.8 2,-0.3 9,-0.2 9,-0.2 -0.649 2.9-157.3 -94.9 157.4 -13.2 24.3 6.4 67 74 A H - 0 0 42 7,-0.6 7,-0.1 -2,-0.2 -2,-0.0 -0.921 19.7-151.4-132.9 157.8 -15.0 24.8 9.6 68 75 A T + 0 0 141 -2,-0.3 5,-0.1 5,-0.1 -2,-0.0 -0.027 39.8 152.5-117.6 27.6 -15.1 27.5 12.3 69 76 A Y - 0 0 40 3,-0.2 5,-0.1 5,-0.1 -2,-0.1 -0.390 43.1-138.7 -61.5 132.7 -16.0 25.3 15.2 70 77 A P S S+ 0 0 92 0, 0.0 172,-0.2 0, 0.0 173,-0.1 0.839 93.4 39.4 -65.3 -35.9 -14.7 26.9 18.4 71 78 A D S S+ 0 0 39 1,-0.2 172,-0.5 171,-0.1 2,-0.4 0.782 119.7 28.4 -91.7 -32.5 -13.4 23.7 20.2 72 79 A F - 0 0 2 170,-0.1 2,-0.7 171,-0.1 -3,-0.2 -0.993 66.9-133.9-133.2 139.8 -11.9 21.7 17.3 73 80 A E + 0 0 115 -71,-0.4 -68,-2.6 -2,-0.4 2,-0.5 -0.844 34.8 179.2 -88.2 112.1 -10.3 22.6 14.0 74 81 A I E +a 5 0A 5 -2,-0.7 -7,-0.6 -70,-0.2 2,-0.4 -0.971 8.0 177.0-123.9 128.7 -11.8 20.2 11.5 75 82 A T E -aC 6 66A 19 -70,-2.5 -68,-2.7 -2,-0.5 2,-0.4 -0.998 13.1-156.8-134.1 132.3 -11.0 20.1 7.8 76 83 A M E -aC 7 65A 6 -11,-2.5 -11,-2.9 -2,-0.4 2,-0.5 -0.887 6.3-163.1-109.7 138.2 -12.3 17.8 5.1 77 84 A H E -aC 8 64A 15 -70,-2.2 -68,-2.4 -2,-0.4 2,-0.4 -0.974 3.5-161.7-126.3 114.1 -10.4 17.2 1.8 78 85 A A E -aC 9 63A 0 -15,-2.5 -16,-2.4 -2,-0.5 -15,-1.1 -0.841 8.8-169.9-101.4 133.5 -12.1 15.7 -1.2 79 86 A F E -aC 10 61A 4 -70,-2.5 -68,-2.8 -2,-0.4 2,-0.4 -0.965 26.6-124.1-123.9 137.5 -10.1 14.2 -4.1 80 87 A L E -a 11 0A 45 -20,-3.1 -21,-2.6 -2,-0.4 2,-0.4 -0.644 40.4-163.7 -69.0 128.5 -11.0 12.9 -7.5 81 88 A C E -aC 12 58A 0 -70,-2.9 -68,-1.4 -2,-0.4 -23,-0.2 -0.945 16.3-153.2-124.8 144.7 -9.8 9.3 -7.5 82 89 A H E - 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