==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/RNA BINDING PROTEIN 16-AUG-05 2APO . COMPND 2 MOLECULE: PROBABLE TRNA PSEUDOURIDINE SYNTHASE B; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCALDOCOCCUS JANNASCHII; . AUTHOR T.HAMMA,S.L.REICHOW,G.VARANI,A.R.FERRE-D'AMARE . 359 3 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17319.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 24.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 24 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 18.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 3 0 1 0 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 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 . 2 3 4 1 2 1 0 3 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 1 0 0 0 1 0 0 0 1 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 17 A E 0 0 120 0, 0.0 250,-0.6 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 140.0 30.1 43.4 44.1 2 18 A L E -A 250 0A 58 248,-0.2 2,-0.5 246,-0.0 248,-0.2 -0.689 360.0-119.7-105.3 159.0 33.3 41.6 44.8 3 19 A I E -A 249 0A 46 246,-3.2 246,-2.0 -2,-0.2 2,-0.5 -0.866 26.2-132.3 -99.1 129.4 36.8 43.1 45.2 4 20 A V E +A 248 0A 86 -2,-0.5 244,-0.3 244,-0.2 3,-0.2 -0.709 29.0 172.1 -84.3 123.8 39.4 41.7 42.7 5 21 A K S S+ 0 0 57 242,-3.0 2,-0.3 -2,-0.5 243,-0.2 0.819 77.1 0.1 -93.8 -42.8 42.6 40.7 44.3 6 22 A E S S- 0 0 94 241,-2.2 2,-0.5 2,-0.0 -1,-0.4 -0.972 71.5-126.6-149.4 131.5 44.0 39.1 41.2 7 23 A E + 0 0 170 -2,-0.3 2,-0.3 -3,-0.2 241,-0.0 -0.680 42.0 170.5 -79.3 123.6 42.5 38.8 37.7 8 24 A V - 0 0 45 -2,-0.5 2,-0.2 256,-0.0 -2,-0.0 -0.961 29.8-126.7-136.7 153.4 42.7 35.1 36.7 9 25 A E - 0 0 155 -2,-0.3 220,-0.4 2,-0.0 2,-0.4 -0.651 20.3-141.7 -96.1 154.6 41.3 33.0 33.9 10 26 A T - 0 0 25 -2,-0.2 2,-0.7 218,-0.1 218,-0.0 -0.911 15.6-122.7-116.6 145.6 39.3 29.8 34.5 11 27 A N > - 0 0 63 -2,-0.4 3,-1.8 1,-0.1 -2,-0.0 -0.781 12.0-157.7 -90.3 115.2 39.5 26.6 32.5 12 28 A W T 3 S+ 0 0 161 -2,-0.7 -1,-0.1 1,-0.3 3,-0.0 0.382 84.2 80.0 -73.3 7.9 36.2 25.7 31.0 13 29 A D T 3 S+ 0 0 131 1,-0.1 2,-0.4 3,-0.0 -1,-0.3 0.608 93.1 55.3 -85.4 -13.9 37.4 22.1 30.7 14 30 A Y S < S- 0 0 85 -3,-1.8 288,-0.1 289,-0.0 -1,-0.1 -0.968 113.3 -24.2-124.8 137.9 36.6 21.6 34.4 15 31 A G S S- 0 0 28 286,-0.5 2,-0.3 -2,-0.4 287,-0.0 -0.148 70.2-141.7 60.3-162.1 33.4 22.2 36.3 16 32 A C - 0 0 34 -3,-0.0 5,-0.1 5,-0.0 249,-0.1 -0.970 33.7 -51.3-177.9 178.1 30.9 24.7 34.8 17 33 A N > - 0 0 43 -2,-0.3 3,-2.6 1,-0.1 249,-0.1 -0.530 53.7-125.7 -67.2 132.9 28.4 27.4 35.6 18 34 A P G > S+ 0 0 6 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.804 110.8 50.9 -51.9 -31.6 26.1 25.9 38.3 19 35 A Y G 3 S+ 0 0 128 1,-0.2 -2,-0.1 195,-0.1 7,-0.0 0.476 107.8 54.5 -86.0 -0.5 23.0 26.7 36.2 20 36 A E G < S+ 0 0 141 -3,-2.6 -1,-0.2 2,-0.0 -3,-0.1 0.065 77.3 135.5-118.7 23.4 24.5 25.0 33.1 21 37 A R < - 0 0 11 -3,-0.8 5,-0.0 -5,-0.1 -5,-0.0 -0.330 66.9 -97.7 -70.3 153.3 25.3 21.6 34.7 22 38 A K >> - 0 0 48 1,-0.1 4,-2.0 4,-0.0 3,-0.6 -0.368 46.9-103.1 -62.7 155.6 24.4 18.4 32.8 23 39 A I H 3> S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.876 121.1 53.4 -52.5 -43.9 21.1 17.2 34.2 24 40 A E H 3> S+ 0 0 110 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.854 112.1 45.1 -60.7 -37.6 22.6 14.5 36.3 25 41 A D H <> S+ 0 0 69 -3,-0.6 4,-2.2 2,-0.2 -1,-0.2 0.767 106.6 58.2 -77.9 -27.9 24.9 17.0 38.0 26 42 A L H < S+ 0 0 7 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.922 112.8 41.6 -64.8 -41.6 22.2 19.5 38.5 27 43 A I H >< S+ 0 0 14 -4,-2.0 3,-1.7 -5,-0.2 52,-0.3 0.913 110.3 57.9 -68.7 -44.1 20.4 16.8 40.5 28 44 A K H 3< S+ 0 0 48 -4,-2.2 50,-1.5 1,-0.3 51,-0.9 0.874 122.9 24.4 -53.3 -43.4 23.6 15.8 42.2 29 45 A Y T 3< S+ 0 0 15 -4,-2.2 186,-2.9 49,-0.2 -1,-0.3 -0.184 106.7 122.9-116.3 39.3 24.1 19.3 43.5 30 46 A G E < -G 214 0B 0 -3,-1.7 46,-2.9 184,-0.2 2,-0.3 -0.508 44.7-157.0-106.3 170.4 20.4 20.4 43.5 31 47 A V E -GH 213 75B 0 182,-2.3 182,-3.1 44,-0.2 2,-0.6 -0.992 6.4-156.0-143.1 131.5 17.6 21.6 45.7 32 48 A V E -GH 212 74B 1 42,-2.4 42,-2.4 -2,-0.3 2,-1.1 -0.950 10.8-148.8-110.5 120.9 13.9 21.4 45.2 33 49 A V E - H 0 73B 0 178,-0.6 154,-2.4 -2,-0.6 2,-0.2 -0.788 23.0-163.4 -90.3 101.3 11.8 24.0 47.0 34 50 A V E -iH 187 72B 1 38,-1.9 38,-2.4 -2,-1.1 2,-1.1 -0.595 22.8-134.8 -86.5 143.4 8.6 22.1 47.8 35 51 A D E - H 0 71B 9 152,-2.0 154,-0.3 -2,-0.2 36,-0.2 -0.852 39.6-131.1 -94.9 96.0 5.4 23.9 48.7 36 52 A K E - H 0 70B 0 34,-2.8 34,-1.1 -2,-1.1 2,-0.1 -0.228 14.7-129.8 -55.1 127.9 4.6 21.5 51.6 37 53 A P - 0 0 5 0, 0.0 2,-0.4 0, 0.0 31,-0.1 -0.410 26.2-103.1 -76.4 155.2 1.1 20.0 51.6 38 54 A R S S+ 0 0 76 299,-0.4 29,-0.2 1,-0.2 31,-0.1 -0.656 102.0 32.8 -79.1 127.3 -1.0 20.1 54.8 39 55 A G S S+ 0 0 47 27,-3.4 -1,-0.2 -2,-0.4 28,-0.1 -0.484 92.5 84.6 128.9 -66.6 -1.1 16.6 56.3 40 56 A P S S- 0 0 15 0, 0.0 -1,-0.4 0, 0.0 2,-0.1 -0.237 77.3-112.2 -70.0 161.4 2.3 14.9 55.7 41 57 A T > - 0 0 49 1,-0.1 4,-1.7 -3,-0.1 24,-0.1 -0.438 29.3-109.2 -84.5 167.5 5.3 15.4 57.9 42 58 A S H > S+ 0 0 2 22,-0.6 4,-2.2 1,-0.2 5,-0.2 0.872 121.2 55.4 -65.4 -35.0 8.4 17.1 56.5 43 59 A H H > S+ 0 0 128 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.896 103.5 52.9 -64.5 -41.4 10.2 13.8 56.6 44 60 A E H > S+ 0 0 81 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.906 109.0 52.4 -60.0 -40.0 7.4 12.2 54.4 45 61 A V H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.938 108.9 46.4 -63.1 -47.1 7.9 15.0 52.0 46 62 A S H X S+ 0 0 8 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.889 112.3 53.4 -63.6 -33.8 11.7 14.5 51.7 47 63 A T H X S+ 0 0 38 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.931 108.4 48.9 -64.4 -45.3 11.0 10.8 51.3 48 64 A W H X S+ 0 0 38 -4,-2.5 4,-3.4 2,-0.2 5,-0.2 0.923 110.2 50.1 -60.3 -45.7 8.6 11.5 48.4 49 65 A V H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.921 110.1 52.4 -57.6 -43.2 11.1 13.8 46.7 50 66 A K H <>S+ 0 0 81 -4,-2.3 5,-2.9 -5,-0.2 -1,-0.2 0.898 114.2 41.6 -58.9 -43.9 13.7 11.0 47.1 51 67 A K H ><5S+ 0 0 130 -4,-2.3 3,-1.1 3,-0.2 -2,-0.2 0.906 111.5 55.3 -72.5 -42.7 11.4 8.4 45.5 52 68 A I H 3<5S+ 0 0 9 -4,-3.4 -2,-0.2 1,-0.3 -1,-0.2 0.905 117.0 35.4 -57.1 -45.0 10.1 10.8 42.8 53 69 A L T 3<5S- 0 0 6 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.319 108.4-123.2 -93.4 8.1 13.7 11.5 41.5 54 70 A N T < 5 + 0 0 119 -3,-1.1 -3,-0.2 1,-0.1 2,-0.2 0.931 55.8 161.5 49.6 53.3 14.9 8.0 42.3 55 71 A L < - 0 0 17 -5,-2.9 -1,-0.1 -6,-0.2 3,-0.1 -0.570 47.4-143.4-100.9 165.7 17.6 9.3 44.5 56 72 A D S S+ 0 0 134 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.671 86.7 26.6 -98.1 -22.8 19.7 7.6 47.2 57 73 A K + 0 0 113 -7,-0.1 20,-2.5 2,-0.0 2,-0.3 -0.999 60.2 152.5-147.0 140.1 19.8 10.7 49.5 58 74 A A E -J 76 0B 22 -2,-0.3 2,-0.3 18,-0.2 18,-0.2 -0.974 12.3-174.3-159.1 151.7 17.7 13.7 50.2 59 75 A G E -J 75 0B 14 16,-2.3 16,-2.8 -2,-0.3 2,-0.1 -0.987 14.7-137.8-154.4 143.2 17.1 16.0 53.2 60 76 A H E -J 74 0B 41 -2,-0.3 14,-0.2 14,-0.3 3,-0.1 -0.477 15.9-136.2 -95.6 171.5 14.8 18.9 54.1 61 77 A G S S+ 0 0 9 12,-1.6 -1,-0.2 1,-0.3 3,-0.1 0.232 73.0 13.3 -98.3-137.4 15.7 22.1 55.9 62 78 A G S S- 0 0 25 1,-0.1 -1,-0.3 24,-0.0 87,-0.0 -0.111 88.3-117.7 -41.8 111.0 13.8 23.9 58.7 63 79 A T - 0 0 95 -3,-0.1 2,-0.4 9,-0.1 -1,-0.1 -0.278 26.5-157.5 -58.2 133.8 11.2 21.3 59.8 64 80 A L - 0 0 5 -3,-0.1 -22,-0.6 4,-0.1 6,-0.1 -0.912 22.6-113.3-111.2 140.2 7.6 22.3 59.3 65 81 A D > - 0 0 95 -2,-0.4 3,-1.7 -24,-0.1 -26,-0.2 -0.256 35.1 -97.0 -69.2 162.5 4.9 20.6 61.3 66 82 A P T 3 S+ 0 0 56 0, 0.0 -27,-3.4 0, 0.0 -1,-0.1 0.811 122.6 42.3 -46.3 -43.6 2.3 18.2 59.7 67 83 A K T 3 S+ 0 0 84 -29,-0.2 106,-0.3 -28,-0.1 2,-0.3 0.492 96.2 95.4 -87.6 -3.6 -0.4 20.9 59.4 68 84 A V < - 0 0 7 -3,-1.7 2,-0.2 104,-0.1 106,-0.2 -0.681 56.3-166.5 -90.5 139.8 1.9 23.6 58.3 69 85 A T E + k 0 174B 4 104,-1.5 106,-2.5 -2,-0.3 2,-0.2 -0.630 34.6 57.8-115.6 177.4 2.3 24.3 54.5 70 86 A G E S+Hk 36 175B 0 -34,-1.1 -34,-2.8 104,-0.2 106,-0.2 -0.610 79.2 22.6 110.5-165.2 4.7 26.3 52.5 71 87 A V E +H 35 0B 1 104,-2.3 -36,-0.2 -36,-0.2 106,-0.1 -0.190 53.4 161.7 -52.2 110.4 8.4 26.7 51.7 72 88 A L E -H 34 0B 0 -38,-2.4 -38,-1.9 -2,-0.1 2,-0.1 -0.804 25.0-153.3-133.8 89.8 10.3 23.4 52.4 73 89 A P E -H 33 0B 1 0, 0.0 -12,-1.6 0, 0.0 2,-0.5 -0.422 8.0-162.7 -63.5 134.9 13.7 23.3 50.7 74 90 A V E -HJ 32 60B 0 -42,-2.4 -42,-2.4 -14,-0.2 -14,-0.3 -0.943 8.7-145.9-125.5 107.9 14.8 19.7 50.1 75 91 A A E -HJ 31 59B 0 -16,-2.8 -16,-2.3 -2,-0.5 2,-0.4 -0.490 13.6-142.9 -72.4 140.2 18.4 19.2 49.3 76 92 A L E > - J 0 58B 0 -46,-2.9 3,-2.4 -18,-0.2 -18,-0.2 -0.864 49.2 -48.2-108.9 139.2 19.3 16.4 46.8 77 93 A E G > S+ 0 0 37 -20,-2.5 3,-1.5 -2,-0.4 4,-0.2 -0.102 132.5 10.6 43.3-115.5 22.3 14.1 47.1 78 94 A R G > S+ 0 0 78 -50,-1.5 3,-2.1 1,-0.3 -1,-0.3 0.789 118.4 73.5 -62.8 -28.2 25.5 16.2 47.7 79 95 A A G X S+ 0 0 0 -3,-2.4 3,-1.8 -51,-0.9 4,-0.5 0.710 77.2 77.7 -60.2 -19.7 23.4 19.3 48.4 80 96 A T G X S+ 0 0 32 -3,-1.5 3,-0.8 1,-0.3 -1,-0.3 0.783 82.2 67.9 -62.0 -22.1 22.5 17.8 51.7 81 97 A K G < S+ 0 0 54 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.748 96.6 54.0 -67.3 -22.9 25.9 18.9 52.9 82 98 A T G X> S+ 0 0 0 -3,-1.8 3,-2.3 -4,-0.2 4,-0.5 0.585 77.6 96.4 -87.6 -13.5 24.9 22.5 52.6 83 99 A I G X4 S+ 0 0 42 -3,-0.8 3,-1.6 -4,-0.5 4,-0.5 0.821 71.9 67.6 -47.7 -39.5 21.7 22.3 54.8 84 100 A P G 34 S+ 0 0 83 0, 0.0 3,-0.3 0, 0.0 -1,-0.3 0.732 97.3 55.3 -57.4 -19.8 23.6 23.6 57.9 85 101 A M G X4 S+ 0 0 15 -3,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.683 89.0 78.1 -85.2 -18.3 23.9 27.0 56.2 86 102 A W T << S+ 0 0 8 -3,-1.6 93,-0.2 -4,-0.5 -1,-0.2 0.742 81.8 63.1 -64.4 -27.1 20.2 27.4 55.6 87 103 A H T 3 S+ 0 0 117 -4,-0.5 62,-0.5 -3,-0.3 -1,-0.2 0.709 84.4 81.4 -73.3 -17.8 19.3 28.4 59.2 88 104 A I S < S+ 0 0 80 -3,-1.1 61,-0.2 -4,-0.2 -1,-0.2 0.945 80.7 62.2 -56.3 -57.1 21.4 31.6 59.0 89 105 A P S S- 0 0 18 0, 0.0 90,-0.3 0, 0.0 60,-0.3 -0.226 97.8 -93.6 -68.7 165.8 19.0 33.9 57.2 90 106 A P - 0 0 45 0, 0.0 2,-0.3 0, 0.0 89,-0.3 -0.280 33.6-134.0 -73.5 164.8 15.6 34.8 58.7 91 107 A K E -L 147 0B 12 56,-3.2 56,-2.7 87,-0.2 2,-0.3 -0.767 13.3-153.1-113.2 161.7 12.4 32.9 58.0 92 108 A E E +LM 146 177B 22 85,-2.1 84,-2.2 -2,-0.3 85,-1.6 -0.998 13.3 177.1-138.6 142.7 9.0 34.4 57.3 93 109 A Y E -LM 145 175B 19 52,-2.5 52,-2.5 -2,-0.3 2,-0.5 -0.959 26.8-138.0-140.6 156.7 5.4 33.0 57.8 94 110 A V E -LM 144 174B 3 80,-2.7 80,-2.0 -2,-0.3 2,-0.4 -0.975 35.5-170.6-112.4 131.9 1.8 34.1 57.4 95 111 A C E -LM 143 173B 0 48,-3.2 48,-2.5 -2,-0.5 2,-0.6 -0.977 24.6-149.3-133.6 139.9 -0.1 33.0 60.5 96 112 A L E -LM 142 172B 0 76,-2.5 75,-3.2 -2,-0.4 76,-1.6 -0.935 23.6-173.8-108.1 114.6 -3.8 32.9 61.5 97 113 A M E -LM 141 170B 0 44,-3.0 44,-3.0 -2,-0.6 2,-0.6 -0.864 14.0-149.1-108.7 140.0 -4.2 33.4 65.2 98 114 A H E -LM 140 169B 46 71,-2.7 71,-1.5 -2,-0.4 42,-0.2 -0.925 11.8-148.7-115.6 111.5 -7.5 33.1 67.1 99 115 A L E - M 0 168B 0 40,-3.1 69,-0.3 -2,-0.6 3,-0.1 -0.436 13.0-137.5 -72.9 149.7 -7.9 35.2 70.2 100 116 A H S S+ 0 0 138 67,-2.8 2,-0.3 1,-0.2 -1,-0.1 0.810 94.7 21.3 -76.0 -30.8 -10.0 33.9 73.0 101 117 A R S S- 0 0 68 66,-0.5 -1,-0.2 38,-0.1 66,-0.1 -0.993 98.8 -97.8-136.6 140.7 -11.6 37.3 73.4 102 118 A D - 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