==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/RNA 30-SEP-07 2RFK . COMPND 2 MOLECULE: PROBABLE TRNA PSEUDOURIDINE SYNTHASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; . AUTHOR B.LIANG,S.XUE,R.M.TERNS,M.P.TERNS,H.LI,SOUTHEAST . 461 3 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23236.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 316 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 119 25.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 43 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 1 0 1 1 1 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 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 PARALLEL BRIDGES PER LADDER . 5 6 3 3 2 2 0 2 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 . 0 1 0 0 0 2 0 0 0 0 1 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 8 A E 0 0 246 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -50.2 12.6 6.8 67.7 2 9 A V + 0 0 93 1,-0.1 3,-0.1 3,-0.0 0, 0.0 -0.998 360.0 166.3-150.4 149.8 12.7 10.5 68.8 3 10 A R S S+ 0 0 200 -2,-0.3 2,-0.5 150,-0.0 -1,-0.1 0.176 74.6 83.3-131.5 4.6 14.3 13.9 68.2 4 11 A R + 0 0 94 164,-0.0 2,-0.4 149,-0.0 149,-0.1 -0.663 49.7 132.6-120.3 74.7 11.6 15.8 70.3 5 12 A I - 0 0 99 -2,-0.5 164,-0.1 147,-0.1 -3,-0.0 -0.976 27.6-172.5-131.3 121.6 12.3 15.7 74.1 6 13 A L > - 0 0 3 -2,-0.4 4,-1.0 196,-0.1 3,-0.2 -0.310 42.7 -96.3-100.4-179.2 12.1 18.8 76.4 7 14 A P T 4 S+ 0 0 63 0, 0.0 3,-0.2 0, 0.0 95,-0.0 0.884 123.4 59.4 -71.3 -32.9 13.1 19.4 80.1 8 15 A A T 4 S+ 0 0 23 1,-0.2 94,-0.0 3,-0.0 -3,-0.0 0.855 100.6 59.3 -54.6 -38.3 9.4 18.8 81.1 9 16 A D T 4 S+ 0 0 54 -3,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.904 71.7 114.1 -58.8 -50.0 9.7 15.3 79.5 10 17 A I S < S- 0 0 109 -4,-1.0 2,-0.5 -3,-0.2 -5,-0.0 0.103 70.4-125.3 -38.3 119.1 12.6 13.9 81.6 11 18 A K - 0 0 164 1,-0.0 2,-0.4 0, 0.0 -1,-0.1 -0.607 24.4-152.4 -77.5 119.2 11.2 11.0 83.7 12 19 A R - 0 0 56 -2,-0.5 264,-0.0 -3,-0.1 -1,-0.0 -0.805 16.3-115.2-104.3 129.7 11.9 11.5 87.4 13 20 A E - 0 0 121 -2,-0.4 262,-2.3 1,-0.1 2,-0.5 -0.206 18.9-126.8 -66.8 141.9 12.3 8.6 89.8 14 21 A V E -A 274 0A 69 260,-0.2 2,-0.5 258,-0.0 260,-0.2 -0.755 21.7-164.0 -83.9 129.2 9.9 8.0 92.7 15 22 A L E -A 273 0A 53 258,-3.6 258,-3.0 -2,-0.5 2,-0.4 -0.984 13.5-138.9-115.3 130.6 11.7 7.6 96.0 16 23 A I E +A 272 0A 105 -2,-0.5 256,-0.3 256,-0.2 3,-0.2 -0.746 23.6 176.0 -96.5 128.3 9.6 6.0 98.8 17 24 A K S S+ 0 0 52 254,-2.6 2,-0.6 -2,-0.4 255,-0.2 0.889 78.8 26.6 -94.8 -57.7 9.8 7.4 102.3 18 25 A D - 0 0 57 253,-2.3 -1,-0.3 1,-0.2 288,-0.0 -0.939 65.2-165.2-109.5 117.7 7.2 5.2 104.1 19 26 A E S S+ 0 0 173 -2,-0.6 -1,-0.2 1,-0.2 -2,-0.0 0.886 86.4 43.4 -63.1 -39.8 6.7 1.8 102.5 20 27 A N S S+ 0 0 120 2,-0.0 -1,-0.2 251,-0.0 251,-0.0 0.775 76.4 122.7 -82.4 -33.9 3.4 1.1 104.4 21 28 A A + 0 0 25 250,-0.1 2,-0.3 1,-0.1 -3,-0.0 0.051 39.0 179.4 -41.0 134.8 1.5 4.4 104.2 22 29 A E - 0 0 150 2,-0.0 2,-0.5 0, 0.0 231,-0.2 -1.000 25.0-118.3-148.8 147.0 -1.9 3.9 102.6 23 30 A T - 0 0 25 -2,-0.3 229,-0.0 265,-0.1 264,-0.0 -0.690 18.4-131.6 -96.5 126.4 -4.9 6.0 101.7 24 31 A N > - 0 0 48 -2,-0.5 3,-1.0 1,-0.2 -1,-0.0 -0.602 16.9-142.6 -71.0 124.5 -8.4 5.5 103.0 25 32 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.685 88.4 74.3 -64.4 -18.0 -10.8 5.5 100.0 26 33 A D T 3 S+ 0 0 138 3,-0.1 2,-0.2 0, 0.0 -2,-0.0 0.808 85.4 63.9 -70.7 -35.8 -13.5 7.4 102.0 27 34 A W S < S+ 0 0 83 -3,-1.0 299,-0.2 2,-0.0 298,-0.1 -0.625 96.6 3.4 -92.1 152.3 -12.0 10.8 102.1 28 35 A G S S- 0 0 9 297,-1.1 298,-0.0 -2,-0.2 296,-0.0 -0.073 79.0 -88.0 75.8-173.7 -11.3 13.0 99.1 29 36 A F - 0 0 73 5,-0.1 5,-0.1 6,-0.0 -1,-0.1 -0.880 27.9-133.0-143.0 105.9 -12.0 12.6 95.4 30 37 A P > - 0 0 32 0, 0.0 3,-1.9 0, 0.0 260,-0.1 -0.372 34.6-113.7 -59.1 132.4 -9.6 10.8 93.0 31 38 A P T 3 S+ 0 0 11 0, 0.0 2,-2.8 0, 0.0 3,-0.4 0.822 109.0 38.2 -31.7 -91.1 -9.4 13.0 89.9 32 39 A E T 3 S+ 0 0 144 1,-0.3 7,-0.0 206,-0.0 205,-0.0 0.170 116.4 59.2 -61.5 27.2 -11.0 11.0 87.0 33 40 A K S < S+ 0 0 157 -2,-2.8 -1,-0.3 -3,-1.9 3,-0.0 -0.299 78.8 108.0-150.5 52.9 -13.6 9.8 89.5 34 41 A R S S- 0 0 3 -3,-0.4 5,-0.2 -5,-0.1 -5,-0.1 -1.000 76.9 -81.4-137.6 142.2 -15.3 12.9 90.8 35 42 A P >> - 0 0 63 0, 0.0 4,-2.8 0, 0.0 3,-0.7 0.070 44.7-110.7 -44.4 140.0 -18.9 14.3 90.2 36 43 A I H 3> S+ 0 0 3 1,-0.3 4,-2.1 2,-0.2 5,-0.2 0.821 116.6 48.8 -40.4 -49.1 -19.2 16.3 87.0 37 44 A E H 3> S+ 0 0 115 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.883 115.0 43.3 -64.0 -41.9 -19.7 19.6 88.9 38 45 A M H <> S+ 0 0 40 -3,-0.7 4,-1.2 2,-0.2 -1,-0.2 0.781 109.6 58.8 -72.1 -30.2 -16.7 19.1 91.1 39 46 A H H < S+ 0 0 6 -4,-2.8 3,-0.2 1,-0.2 -2,-0.2 0.898 109.8 43.3 -65.0 -39.7 -14.8 17.9 88.1 40 47 A I H >< S+ 0 0 16 -4,-2.1 3,-1.5 -5,-0.3 -2,-0.2 0.878 106.2 63.7 -66.6 -40.2 -15.5 21.2 86.5 41 48 A Q H 3< S+ 0 0 55 -4,-2.0 50,-1.7 1,-0.3 51,-0.8 0.815 117.8 24.5 -56.4 -33.1 -14.7 23.0 89.7 42 49 A F T 3< S+ 0 0 5 -4,-1.2 197,-1.6 -3,-0.2 -1,-0.3 -0.167 103.3 112.4-126.9 35.5 -11.1 21.8 89.6 43 50 A G E < -G 238 0B 0 -3,-1.5 46,-2.3 195,-0.2 2,-0.4 -0.683 49.4-145.1-119.8 163.0 -10.5 21.2 85.9 44 51 A V E -GH 237 88B 1 193,-2.5 193,-2.2 -2,-0.2 2,-0.6 -0.994 14.0-137.7-131.5 131.7 -8.5 22.6 83.0 45 52 A I E - H 0 87B 0 42,-3.8 42,-3.3 -2,-0.4 2,-1.4 -0.777 5.1-150.9 -90.6 118.7 -9.5 22.8 79.3 46 53 A N E - H 0 86B 0 -2,-0.6 165,-2.7 189,-0.5 2,-0.4 -0.730 34.0-170.7 -83.4 95.5 -6.9 21.8 76.8 47 54 A L E -iH 211 85B 0 38,-1.7 38,-3.4 -2,-1.4 2,-1.1 -0.709 32.2-141.1 -99.0 140.5 -8.3 24.1 74.1 48 55 A D E -iH 212 84B 15 163,-2.8 165,-0.5 -2,-0.4 36,-0.2 -0.824 32.1-149.4 -90.8 93.0 -7.4 24.4 70.5 49 56 A K E - H 0 83B 0 34,-1.9 34,-2.0 -2,-1.1 6,-0.1 -0.337 7.7-136.0 -59.9 139.3 -7.6 28.1 70.2 50 57 A P - 0 0 2 0, 0.0 2,-0.1 0, 0.0 8,-0.1 -0.569 24.2-100.9 -89.4 162.0 -8.7 29.4 66.8 51 58 A P S S+ 0 0 1 0, 0.0 29,-0.3 0, 0.0 30,-0.1 -0.473 94.5 51.7 -74.0 161.8 -7.1 32.3 65.0 52 59 A G S S+ 0 0 37 27,-2.3 28,-0.1 1,-0.2 2,-0.1 -0.649 89.9 66.6 118.0 -73.0 -8.9 35.7 65.2 53 60 A P S S- 0 0 15 0, 0.0 -1,-0.2 0, 0.0 2,-0.1 -0.374 86.1 -98.5 -86.4 165.6 -9.7 36.5 68.7 54 61 A T > - 0 0 37 1,-0.1 4,-1.6 -2,-0.1 3,-0.3 -0.417 39.2-103.2 -77.4 159.1 -7.3 37.4 71.6 55 62 A S H > S+ 0 0 2 22,-0.9 4,-1.1 1,-0.2 -1,-0.1 0.790 119.1 44.4 -52.0 -34.7 -6.4 34.7 74.0 56 63 A H H > S+ 0 0 113 2,-0.2 4,-3.9 1,-0.2 -1,-0.2 0.837 102.0 61.7 -84.6 -36.5 -8.6 36.1 76.8 57 64 A E H > S+ 0 0 74 -3,-0.3 4,-3.6 1,-0.2 -2,-0.2 0.939 105.3 52.3 -50.7 -47.9 -11.7 36.8 74.7 58 65 A V H X S+ 0 0 0 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.924 112.0 44.5 -53.3 -51.2 -11.8 33.1 74.1 59 66 A V H >X S+ 0 0 11 -4,-1.1 4,-2.3 2,-0.2 3,-0.6 0.994 110.6 54.0 -56.7 -62.6 -11.6 32.5 77.8 60 67 A A H 3X S+ 0 0 47 -4,-3.9 4,-2.7 1,-0.3 -2,-0.2 0.851 108.7 51.0 -37.2 -50.4 -14.2 35.1 78.4 61 68 A W H 3X S+ 0 0 37 -4,-3.6 4,-3.3 1,-0.2 -1,-0.3 0.924 108.9 49.3 -56.1 -50.6 -16.5 33.3 76.0 62 69 A I H S+ 0 0 93 -4,-2.3 5,-1.5 1,-0.2 4,-0.6 0.953 114.5 45.5 -48.7 -55.3 -16.7 31.5 81.1 64 71 A K H ><5S+ 0 0 161 -4,-2.7 3,-1.0 -5,-0.3 -2,-0.2 0.936 115.9 43.2 -57.4 -52.1 -19.9 33.1 79.7 65 72 A I H 3<5S+ 0 0 25 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.842 116.2 45.6 -72.4 -33.8 -21.2 30.1 77.8 66 73 A L H 3<5S- 0 0 8 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.435 106.8-125.0 -86.3 -0.2 -20.5 27.5 80.5 67 74 A N T <<5 + 0 0 137 -3,-1.0 -3,-0.2 -4,-0.6 -4,-0.1 0.749 53.2 160.0 57.3 30.2 -21.9 29.8 83.2 68 75 A L < - 0 0 19 -5,-1.5 -1,-0.1 -6,-0.3 3,-0.1 -0.232 44.9-137.9 -69.3 164.1 -18.8 29.6 85.3 69 76 A E S S+ 0 0 170 1,-0.3 2,-0.3 -2,-0.0 -1,-0.1 0.676 83.7 9.4 -94.5 -19.7 -17.9 32.2 87.9 70 77 A K + 0 0 101 -7,-0.1 20,-2.0 2,-0.0 -1,-0.3 -0.988 60.7 162.2-158.3 147.2 -14.2 32.4 87.0 71 78 A A E +J 89 0B 22 -2,-0.3 2,-0.3 18,-0.2 18,-0.2 -0.960 6.3 167.8-157.0 170.4 -11.8 31.3 84.3 72 79 A G E -J 88 0B 18 16,-1.8 16,-2.8 -2,-0.3 2,-0.3 -0.957 20.8-126.4-178.6 164.6 -8.3 32.1 83.0 73 80 A H E -J 87 0B 43 -2,-0.3 2,-0.6 14,-0.2 14,-0.2 -0.901 11.3-134.8-127.9 152.5 -5.4 31.0 80.9 74 81 A G S S+ 0 0 1 12,-1.1 -2,-0.0 -2,-0.3 23,-0.0 -0.933 82.0 10.3-109.8 117.6 -1.6 30.5 81.2 75 82 A G S S- 0 0 17 -2,-0.6 2,-0.2 10,-0.1 -1,-0.2 0.841 81.4-127.4 84.3 99.9 0.6 31.9 78.4 76 83 A T - 0 0 108 -3,-0.1 2,-0.3 9,-0.0 -1,-0.0 -0.549 17.3-151.2 -84.0 141.8 -1.2 34.2 76.0 77 84 A L - 0 0 9 -2,-0.2 -22,-0.9 4,-0.1 6,-0.0 -0.815 27.9-100.3-105.6 148.5 -1.1 33.7 72.2 78 85 A A > - 0 0 55 -2,-0.3 3,-1.5 -24,-0.1 -26,-0.1 -0.395 38.0-110.7 -66.5 148.0 -1.4 36.4 69.6 79 86 A P T 3 S+ 0 0 52 0, 0.0 -27,-2.3 0, 0.0 -1,-0.1 0.806 118.5 50.4 -54.6 -35.9 -4.9 36.6 68.1 80 87 A K T 3 S+ 0 0 183 -29,-0.3 2,-0.2 -28,-0.1 116,-0.2 0.780 95.5 87.7 -73.2 -26.9 -3.7 35.3 64.7 81 88 A V < - 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