==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 08-JUL-10 3NVA . COMPND 2 MOLECULE: CTP SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS SOLFATARICUS; . AUTHOR P.HARRIS,M.WILLEMOES,I.LAURITSEN,E.JOHANSSON,K.F.JENSEN . 1066 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42664.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 766 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 125 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 69 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 312 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 35 3.3 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 2 1 2 5 4 2 1 8 5 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 6 3 7 3 0 2 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 3 5 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 2 A P 0 0 118 0, 0.0 2,-0.4 0, 0.0 164,-0.0 0.000 360.0 360.0 360.0 -38.1 25.0 -12.7 -12.8 2 3 A N - 0 0 40 135,-0.0 2,-0.3 2,-0.0 135,-0.2 -0.766 360.0-141.6 -90.7 137.7 21.6 -11.9 -11.5 3 4 A K E -a 137 0A 22 133,-3.1 135,-1.8 -2,-0.4 2,-0.4 -0.755 15.6-161.0 -95.8 148.7 19.8 -14.4 -9.2 4 5 A Y E -ab 138 170A 0 165,-3.0 167,-2.2 -2,-0.3 2,-0.6 -0.996 12.7-167.4-134.7 128.8 16.1 -15.0 -9.6 5 6 A I E -ab 139 171A 2 133,-2.2 135,-2.9 -2,-0.4 2,-0.5 -0.962 14.2-159.6-112.9 112.1 13.6 -16.5 -7.2 6 7 A V E -ab 140 172A 0 165,-2.8 167,-3.0 -2,-0.6 2,-0.5 -0.791 5.6-164.6 -94.4 126.1 10.3 -17.3 -8.9 7 8 A V E +ab 141 173A 0 133,-2.6 135,-2.6 -2,-0.5 2,-0.2 -0.952 13.8 169.5-119.8 121.7 7.4 -17.7 -6.5 8 9 A T E + b 0 174A 1 165,-2.2 167,-2.8 -2,-0.5 2,-0.7 -0.723 37.2 44.2-122.9 167.9 4.2 -19.3 -7.7 9 10 A G + 0 0 6 133,-0.4 167,-0.1 135,-0.3 137,-0.1 -0.860 50.1 120.5 112.3-106.2 0.9 -20.5 -6.2 10 11 A G - 0 0 4 -2,-0.7 134,-0.2 165,-0.5 8,-0.1 0.464 42.5-164.3 -2.4 76.6 -0.9 -18.4 -3.5 11 12 A V + 0 0 89 164,-0.2 2,-0.2 132,-0.1 -1,-0.2 0.568 66.6 7.5 -58.6 -7.6 -4.1 -18.0 -5.4 12 13 A L S >S- 0 0 87 132,-0.1 5,-0.9 1,-0.1 4,-0.2 -0.864 84.7 -85.4-156.6-168.5 -5.0 -15.2 -3.0 13 14 A S T > 5S+ 0 0 74 -2,-0.2 3,-1.3 1,-0.2 6,-0.2 0.862 116.1 55.6 -78.6 -42.3 -4.1 -12.8 -0.2 14 15 A S T 3 5S+ 0 0 80 1,-0.3 -1,-0.2 2,-0.1 -4,-0.0 0.778 99.1 63.9 -65.0 -26.8 -4.9 -15.1 2.8 15 16 A V T 3 5S- 0 0 5 1,-0.1 -1,-0.3 -6,-0.1 -2,-0.2 0.713 111.4-128.4 -67.5 -21.0 -2.5 -17.6 1.3 16 17 A G T <>5 + 0 0 11 -3,-1.3 4,-2.6 -4,-0.2 3,-0.5 0.561 56.6 148.0 91.0 12.0 0.1 -14.9 1.9 17 18 A K H > S+ 0 0 5 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.788 115.6 41.5 -44.8 -44.3 2.6 -10.9 -1.2 19 20 A T H > S+ 0 0 19 -3,-0.5 4,-3.4 2,-0.2 -1,-0.2 0.882 108.9 57.0 -80.3 -37.2 4.1 -11.1 2.3 20 21 A L H X S+ 0 0 7 -4,-2.6 4,-2.8 -3,-0.3 5,-0.3 0.975 112.1 43.5 -56.2 -55.8 6.1 -14.2 1.9 21 22 A V H X S+ 0 0 0 -4,-2.1 4,-2.3 -5,-0.3 -1,-0.2 0.909 114.6 51.4 -48.5 -48.3 7.9 -12.7 -1.0 22 23 A A H X S+ 0 0 0 -4,-1.7 4,-2.2 -5,-0.3 -2,-0.2 0.858 111.1 47.5 -64.9 -35.4 8.2 -9.5 1.0 23 24 A S H X S+ 0 0 0 -4,-3.4 4,-2.1 2,-0.2 -2,-0.2 0.931 110.1 49.3 -71.0 -49.5 9.7 -11.3 4.0 24 25 A I H X S+ 0 0 0 -4,-2.8 4,-2.0 -5,-0.2 -2,-0.2 0.917 111.5 54.4 -54.4 -42.3 12.3 -13.3 2.0 25 26 A G H >X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.3 3,-1.1 0.983 108.0 45.2 -52.3 -68.4 13.2 -10.0 0.4 26 27 A M H 3X S+ 0 0 3 -4,-2.2 4,-1.4 1,-0.3 -1,-0.2 0.767 111.0 54.5 -49.6 -34.1 13.8 -8.1 3.6 27 28 A L H 3X S+ 0 0 0 -4,-2.1 4,-0.8 2,-0.2 -1,-0.3 0.859 109.8 47.4 -73.0 -34.3 15.8 -11.1 5.0 28 29 A L H X<>S+ 0 0 2 -4,-2.0 3,-1.3 -3,-1.1 5,-0.7 0.959 108.6 53.7 -65.8 -51.5 18.1 -11.0 2.0 29 30 A K H 3<5S+ 0 0 90 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.824 101.5 59.9 -55.7 -33.5 18.6 -7.3 2.1 30 31 A R H 3<5S+ 0 0 95 -4,-1.4 -1,-0.3 -5,-0.2 243,-0.2 0.812 101.6 62.8 -70.9 -27.7 19.7 -7.5 5.7 31 32 A R T <<5S- 0 0 10 -3,-1.3 240,-0.1 -4,-0.8 -3,-0.0 -0.017 123.8 -72.5 -73.5-168.1 22.5 -9.7 4.7 32 33 A G T 5S+ 0 0 57 238,-0.1 -3,-0.1 2,-0.1 -4,-0.1 0.740 95.7 121.7 -59.2 -15.8 25.1 -8.3 2.3 33 34 A Y < - 0 0 22 -5,-0.7 2,-0.5 1,-0.1 -2,-0.1 -0.155 59.4-143.8 -86.5 138.2 22.7 -8.4 -0.6 34 35 A N + 0 0 108 100,-0.0 102,-1.8 -2,-0.0 103,-1.3 -0.747 41.5 174.4 -77.5 123.9 21.2 -5.9 -3.1 35 36 A V E +c 137 0A 23 -2,-0.5 2,-0.3 100,-0.2 103,-0.2 -0.965 21.9 177.6-139.7 151.1 17.7 -7.1 -3.6 36 37 A T E -c 138 0A 3 101,-1.6 103,-2.5 -2,-0.3 2,-0.4 -0.937 17.0-140.1-140.5 168.3 14.4 -6.2 -5.3 37 38 A A E -c 139 0A 0 -2,-0.3 2,-0.4 101,-0.2 103,-0.2 -0.989 10.5-164.1-131.8 144.2 11.0 -7.8 -5.8 38 39 A V E -c 140 0A 0 101,-3.1 103,-4.1 -2,-0.4 2,-0.5 -0.993 6.7-152.4-131.1 131.3 8.7 -7.8 -8.8 39 40 A K E -cd 141 88A 13 48,-2.9 50,-2.4 -2,-0.4 2,-0.6 -0.865 6.3-158.0-102.8 128.3 5.0 -8.6 -8.9 40 41 A I E -cd 142 89A 1 101,-3.9 103,-2.4 -2,-0.5 50,-0.2 -0.914 4.4-169.0-106.9 125.4 3.5 -10.1 -12.1 41 42 A D E - d 0 90A 13 48,-2.5 50,-2.1 -2,-0.6 2,-0.4 -0.915 11.5-155.9-113.0 104.8 -0.3 -9.7 -12.6 42 43 A P + 0 0 5 0, 0.0 606,-0.3 0, 0.0 2,-0.2 0.205 58.7 113.6 -69.6 22.3 -1.5 -11.9 -15.4 43 44 A Y S S- 0 0 19 -2,-0.4 49,-1.7 604,-0.1 48,-0.4 -0.532 72.5-124.9 -96.1 166.4 -4.5 -9.6 -15.9 44 45 A I S S+ 0 0 1 602,-3.4 603,-0.1 47,-0.2 592,-0.1 0.569 74.3 108.2 -90.8 -15.0 -5.2 -7.4 -19.0 45 46 A N S S- 0 0 0 601,-0.6 47,-0.8 1,-0.1 48,-0.4 -0.414 70.9-135.7 -57.2 140.3 -5.6 -4.0 -17.2 46 47 A V S S- 0 0 23 46,-0.3 47,-0.3 587,-0.2 44,-0.3 0.900 78.8 -16.8 -73.4 -39.5 -2.6 -2.0 -18.1 47 48 A D S S- 0 0 39 45,-0.1 3,-0.5 21,-0.1 21,-0.2 -0.815 77.7 -93.4-147.8-171.8 -2.1 -0.9 -14.5 48 49 A A S > S+ 0 0 6 19,-3.0 3,-1.4 -2,-0.2 20,-0.2 0.433 92.2 99.4 -92.1 4.4 -4.3 -0.8 -11.4 49 50 A G T 3 S+ 0 0 21 18,-0.5 -1,-0.2 1,-0.3 19,-0.1 0.551 80.2 49.2 -71.3 -13.1 -5.6 2.8 -11.8 50 51 A T T 3 S+ 0 0 40 -3,-0.5 2,-0.3 17,-0.1 -1,-0.3 0.415 90.5 113.5 -99.8 0.6 -9.0 1.9 -13.3 51 52 A M < - 0 0 18 -3,-1.4 593,-0.2 1,-0.1 8,-0.1 -0.554 68.2-124.8 -93.6 137.3 -9.9 -0.7 -10.6 52 53 A N > - 0 0 38 591,-1.7 4,-0.7 -2,-0.3 5,-0.3 -0.631 20.6-140.4 -68.9 119.5 -12.5 -0.7 -7.9 53 54 A P H > S+ 0 0 38 0, 0.0 4,-1.8 0, 0.0 2,-0.2 0.626 83.7 86.1 -65.2 -16.3 -10.7 -1.2 -4.6 54 55 A Y H 4 S+ 0 0 107 2,-0.2 2,-1.9 1,-0.2 -2,-0.1 -0.500 100.1 13.6 -69.1 154.6 -13.6 -3.5 -3.6 55 56 A M H 4 S+ 0 0 125 1,-0.2 -1,-0.2 -2,-0.2 589,-0.0 -0.036 140.1 40.3 70.9 -39.3 -13.2 -7.1 -4.8 56 57 A H H < S- 0 0 50 -2,-1.9 -1,-0.2 -4,-0.7 -2,-0.2 0.715 104.1-125.3-115.3 -31.6 -9.5 -6.3 -5.6 57 58 A G < - 0 0 6 -4,-1.8 250,-0.3 -5,-0.3 -1,-0.1 -0.347 47.1 -22.3 104.5 172.6 -8.1 -4.2 -2.8 58 59 A E - 0 0 17 248,-2.1 2,-0.5 -2,-0.1 12,-0.3 -0.245 59.8-124.9 -60.0 135.3 -6.4 -0.8 -2.3 59 60 A V - 0 0 7 248,-0.2 2,-0.2 -8,-0.1 10,-0.2 -0.732 27.4-140.1 -79.6 125.0 -4.5 0.6 -5.3 60 61 A F E -G 68 0B 0 8,-2.2 8,-2.5 -2,-0.5 2,-0.4 -0.565 7.5-147.9 -86.5 152.3 -0.9 1.4 -4.4 61 62 A V E -G 67 0B 0 6,-0.2 6,-0.2 -2,-0.2 2,-0.1 -0.981 8.1-149.7-121.4 127.1 1.0 4.4 -5.6 62 63 A T > - 0 0 0 4,-1.9 3,-1.6 -2,-0.4 377,-0.3 -0.419 33.2-106.5 -84.3 163.3 4.8 4.4 -6.2 63 64 A E T 3 S+ 0 0 53 20,-0.5 376,-2.0 1,-0.2 400,-0.1 0.906 122.1 57.6 -48.2 -41.3 7.1 7.4 -5.8 64 65 A D T 3 S- 0 0 66 19,-0.5 -1,-0.2 374,-0.2 20,-0.1 0.472 122.9-102.0 -78.1 0.1 7.1 7.5 -9.6 65 66 A G < + 0 0 14 -3,-1.6 2,-0.3 1,-0.3 373,-0.1 0.573 69.1 148.8 94.5 8.5 3.3 7.9 -10.0 66 67 A A - 0 0 19 371,-0.1 -4,-1.9 1,-0.0 2,-0.6 -0.577 41.6-142.6 -74.2 136.9 2.5 4.3 -11.0 67 68 A E E +G 61 0B 20 -2,-0.3 -19,-3.0 -6,-0.2 -18,-0.5 -0.910 44.3 156.6-100.7 114.7 -0.9 2.9 -9.9 68 69 A T E -G 60 0B 3 -8,-2.5 -8,-2.2 -2,-0.6 2,-0.1 -0.603 43.6 -60.5-137.9 176.7 -0.2 -0.7 -9.0 69 70 A D > - 0 0 30 -2,-0.2 3,-1.8 -10,-0.2 4,-0.3 -0.423 48.0-121.5 -63.8 141.8 -1.0 -3.9 -7.1 70 71 A L T >> S+ 0 0 14 -12,-0.3 3,-1.3 1,-0.3 4,-1.1 0.679 102.9 81.9 -61.2 -21.3 -1.0 -3.6 -3.3 71 72 A D H 3> S+ 0 0 14 1,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.753 81.2 62.8 -55.4 -27.2 1.8 -6.2 -3.1 72 73 A L H <> S+ 0 0 0 -3,-1.8 4,-2.7 2,-0.2 -1,-0.3 0.820 97.6 59.6 -67.8 -28.9 4.3 -3.5 -3.9 73 74 A G H <> S+ 0 0 0 -3,-1.3 4,-3.0 -4,-0.3 -2,-0.2 0.920 104.2 48.1 -63.1 -45.4 3.1 -1.9 -0.6 74 75 A H H X S+ 0 0 15 -4,-1.1 4,-2.5 2,-0.2 5,-0.3 0.872 110.1 52.8 -56.7 -41.6 4.2 -5.0 1.2 75 76 A Y H X>S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 5,-0.5 0.957 112.1 45.0 -65.9 -40.7 7.5 -4.9 -0.5 76 77 A E H X5S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 5,-0.3 0.973 114.7 47.2 -65.5 -50.1 8.0 -1.3 0.6 77 78 A R H <5S+ 0 0 7 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.897 120.0 38.1 -57.4 -45.6 6.9 -1.9 4.2 78 79 A F H <5S+ 0 0 5 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.900 127.9 28.0 -73.3 -46.0 9.1 -5.0 4.6 79 80 A M H <5S- 0 0 7 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.623 96.8-130.5 -98.2 -13.4 12.3 -4.2 2.7 80 81 A D << + 0 0 71 -4,-2.0 2,-0.3 -5,-0.5 -4,-0.2 0.977 61.1 126.7 60.4 56.6 12.1 -0.5 3.2 81 82 A V - 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