==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-JUN-10 3NIZ . COMPND 2 MOLECULE: RHODANESE FAMILY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CRYPTOSPORIDIUM PARVUM; . AUTHOR A.K.WERNIMONT,A.DONG,J.LEW,Y.H.LIN,A.HASSANALI,C.H.ARROWSMIT . 288 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14505.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 41 14.2 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 . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 16 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 26.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 3 1 1 0 0 1 1 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 3 1 1 1 2 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 . 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 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 15 A Y 0 0 189 0, 0.0 2,-0.4 0, 0.0 9,-0.2 0.000 360.0 360.0 360.0 135.7 3.9 26.7 103.4 2 16 A F E -A 9 0A 58 7,-2.2 7,-3.1 67,-0.0 2,-0.6 -0.998 360.0-142.7-136.4 130.1 5.6 23.3 102.9 3 17 A Q E +A 8 0A 139 -2,-0.4 67,-0.3 5,-0.2 5,-0.2 -0.834 23.8 176.6 -97.2 120.3 9.1 22.1 104.2 4 18 A G - 0 0 14 3,-2.6 65,-0.1 -2,-0.6 -1,-0.1 0.056 46.9 -95.6 -96.5-155.2 11.1 19.8 101.9 5 19 A L S S+ 0 0 131 63,-0.3 3,-0.1 -2,-0.0 64,-0.1 0.674 122.4 28.9 -97.3 -25.0 14.6 18.3 102.2 6 20 A M S S- 0 0 146 1,-0.3 2,-0.3 62,-0.1 61,-0.1 0.742 127.2 -13.7-103.3 -41.9 16.2 21.2 100.2 7 21 A E - 0 0 46 -5,-0.1 -3,-2.6 22,-0.0 2,-0.4 -0.925 63.6 -95.8-157.0 176.4 14.0 24.3 100.8 8 22 A K E -A 3 0A 25 -2,-0.3 21,-0.6 -5,-0.2 2,-0.4 -0.903 37.4-152.0-109.5 135.4 10.6 25.8 102.1 9 23 A Y E -AB 2 28A 5 -7,-3.1 -7,-2.2 -2,-0.4 2,-0.6 -0.945 9.3-149.7-121.6 131.6 7.9 26.4 99.6 10 24 A Q E - B 0 27A 66 17,-2.7 17,-1.9 -2,-0.4 2,-0.2 -0.849 27.1-126.2 -98.2 116.4 5.0 28.9 99.5 11 25 A K E + B 0 26A 55 -2,-0.6 15,-0.2 15,-0.2 3,-0.1 -0.431 37.2 167.3 -64.0 128.3 1.8 27.6 97.7 12 26 A L E - 0 0 57 13,-3.0 2,-0.1 1,-0.3 -1,-0.1 0.067 45.3 -18.0-114.2-136.3 0.6 29.9 94.9 13 27 A E E - 0 0 103 11,-0.1 12,-3.7 1,-0.1 2,-0.5 -0.419 65.7-104.6 -80.0 153.0 -2.0 29.2 92.1 14 28 A K E + B 0 24A 117 10,-0.3 10,-0.3 1,-0.2 -1,-0.1 -0.650 39.3 174.1 -73.1 115.1 -3.3 25.8 90.8 15 29 A V E + 0 0 40 8,-1.4 2,-0.3 -2,-0.5 9,-0.2 0.409 62.9 0.3-106.2 -2.5 -1.5 25.4 87.5 16 30 A G E - B 0 23A 21 7,-1.8 7,-0.8 9,-0.0 2,-0.3 -0.967 60.2-137.3-170.0 175.6 -2.7 21.8 86.8 17 31 A E E - B 0 22A 142 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.928 18.8-177.9-142.8 163.8 -4.8 18.9 88.1 18 32 A G - 0 0 37 3,-0.9 -2,-0.0 -2,-0.3 20,-0.0 -0.974 42.8 -93.8-158.7 172.0 -4.4 15.1 88.3 19 33 A T S S+ 0 0 112 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.835 123.7 24.0 -57.3 -40.9 -5.8 11.7 89.3 20 34 A Y S S- 0 0 117 1,-0.2 20,-1.6 18,-0.1 2,-0.3 0.551 130.7 -23.9-108.2 -10.0 -4.2 11.7 92.8 21 35 A G - 0 0 22 18,-0.2 -3,-0.9 19,-0.1 2,-0.4 -0.980 67.2 -74.7-178.1-173.0 -3.8 15.4 93.4 22 36 A V E -B 17 0A 34 -2,-0.3 16,-1.6 -5,-0.2 2,-0.5 -0.856 29.0-137.0-110.7 139.7 -3.4 19.0 92.3 23 37 A V E -BC 16 37A 37 -7,-0.8 -7,-1.8 -2,-0.4 -8,-1.4 -0.828 28.6-174.1 -95.6 128.1 -0.3 20.7 90.7 24 38 A Y E -BC 14 36A 62 12,-2.1 12,-2.6 -2,-0.5 -10,-0.3 -0.910 27.4-118.4-121.6 152.9 0.3 24.2 92.1 25 39 A K E - C 0 35A 56 -12,-3.7 -13,-3.0 -2,-0.3 2,-0.3 -0.563 43.4-179.0 -81.8 149.4 2.7 27.0 91.3 26 40 A A E -BC 11 34A 0 8,-2.2 8,-2.4 -15,-0.2 2,-0.3 -0.979 21.5-131.4-152.3 163.3 5.0 27.8 94.3 27 41 A K E -BC 10 33A 84 -17,-1.9 -17,-2.7 -2,-0.3 6,-0.2 -0.926 15.7-130.5-123.1 144.5 7.9 30.0 95.5 28 42 A D E > -B 9 0A 30 4,-1.6 3,-1.1 -2,-0.3 -19,-0.2 -0.393 30.9-112.6 -78.1 164.9 11.2 29.3 97.2 29 43 A S T 3 S+ 0 0 88 -21,-0.6 -1,-0.1 1,-0.3 -20,-0.1 0.899 125.3 49.7 -65.3 -37.9 12.3 31.3 100.4 30 44 A Q T 3 S- 0 0 108 2,-0.1 -1,-0.3 1,-0.0 -23,-0.0 0.375 128.2-102.9 -81.2 1.9 15.0 32.8 98.0 31 45 A G S < S+ 0 0 35 -3,-1.1 2,-0.1 1,-0.3 -2,-0.1 0.118 71.7 143.0 99.5 -20.1 12.2 33.6 95.4 32 46 A R - 0 0 56 -5,-0.1 -4,-1.6 1,-0.1 -1,-0.3 -0.352 48.0-127.4 -60.5 126.1 12.8 30.8 92.8 33 47 A I E +C 27 0A 87 -6,-0.2 48,-0.6 -2,-0.1 2,-0.2 -0.515 37.2 163.0 -77.9 143.1 9.5 29.5 91.2 34 48 A V E -CD 26 80A 4 -8,-2.4 -8,-2.2 46,-0.2 2,-0.4 -0.856 33.7-110.2-146.7 177.4 8.7 25.8 91.2 35 49 A A E -CD 25 79A 11 44,-2.7 44,-2.4 -2,-0.2 2,-0.5 -0.937 18.1-153.5-120.5 140.7 5.8 23.3 90.8 36 50 A L E -CD 24 78A 1 -12,-2.6 -12,-2.1 -2,-0.4 2,-0.7 -0.968 5.0-166.2-117.4 116.0 4.3 21.2 93.6 37 51 A K E -CD 23 77A 43 40,-2.8 40,-3.1 -2,-0.5 2,-0.4 -0.918 14.0-153.6-104.0 108.9 2.7 17.9 92.5 38 52 A R E - D 0 76A 41 -16,-1.6 2,-0.4 -2,-0.7 38,-0.2 -0.724 7.4-164.2 -86.9 129.0 0.6 16.6 95.4 39 53 A I E D 0 75A 17 36,-2.2 36,-2.0 -2,-0.4 -18,-0.2 -0.978 360.0 360.0-117.8 121.8 -0.1 12.8 95.7 40 54 A R 0 0 84 -20,-1.6 -1,-0.1 -2,-0.4 -19,-0.1 0.833 360.0 360.0 -58.7 360.0 -2.9 11.4 98.0 41 ! 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 42 61 A G > 0 0 101 0, 0.0 4,-0.7 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 -31.9 -1.3 1.4 97.0 43 62 A I H > + 0 0 31 1,-0.2 4,-1.5 2,-0.2 3,-0.5 0.844 360.0 63.9 -67.1 -37.2 -0.8 4.9 95.5 44 63 A P H > S+ 0 0 76 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.828 98.0 57.4 -58.8 -31.3 2.4 5.7 97.6 45 64 A S H > S+ 0 0 87 -3,-0.3 4,-2.3 2,-0.2 -2,-0.2 0.901 104.3 51.5 -62.1 -43.5 4.3 2.9 95.7 46 65 A T H X S+ 0 0 50 -4,-0.7 4,-2.4 -3,-0.5 -1,-0.2 0.885 111.4 47.2 -60.8 -43.4 3.5 4.6 92.3 47 66 A A H X S+ 0 0 4 -4,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.855 110.3 52.6 -66.6 -38.7 4.9 7.9 93.6 48 67 A I H X S+ 0 0 90 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.924 110.5 47.4 -63.8 -45.2 8.0 6.3 95.0 49 68 A R H X S+ 0 0 70 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.962 111.4 51.8 -57.4 -54.2 8.7 4.6 91.6 50 69 A E H X S+ 0 0 12 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.885 111.4 46.4 -50.8 -48.1 8.1 7.9 89.8 51 70 A I H X S+ 0 0 23 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.889 111.3 51.7 -62.1 -45.7 10.7 9.7 92.1 52 71 A S H X S+ 0 0 56 -4,-2.4 4,-0.5 2,-0.2 -1,-0.2 0.871 113.3 44.4 -62.9 -36.5 13.3 7.0 91.7 53 72 A L H >X S+ 0 0 10 -4,-2.3 3,-1.1 2,-0.2 4,-0.7 0.925 112.5 51.6 -72.9 -42.6 13.0 7.1 87.9 54 73 A L H >< S+ 0 0 2 -4,-2.6 3,-0.7 1,-0.3 11,-0.3 0.835 104.5 57.4 -62.8 -35.6 13.1 11.0 87.9 55 74 A K H 3< S+ 0 0 133 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.718 106.1 49.9 -70.9 -15.9 16.2 11.0 90.0 56 75 A E H << S+ 0 0 88 -3,-1.1 2,-0.8 -4,-0.5 -1,-0.2 0.603 100.3 74.6 -89.1 -19.0 18.0 8.8 87.4 57 76 A L << + 0 0 2 -4,-0.7 2,-0.7 -3,-0.7 -1,-0.2 -0.784 51.2 161.1-107.9 92.9 16.9 11.2 84.5 58 77 A H + 0 0 120 -2,-0.8 5,-0.1 6,-0.1 6,-0.1 -0.907 27.5 123.8-112.6 100.0 18.9 14.5 84.5 59 78 A H > - 0 0 43 -2,-0.7 3,-2.1 3,-0.5 -2,-0.0 -0.979 69.5-115.2-155.6 148.0 18.5 16.1 81.1 60 79 A P T 3 S+ 0 0 88 0, 0.0 4,-0.1 0, 0.0 52,-0.1 0.747 117.4 52.3 -59.7 -21.9 17.3 19.5 79.6 61 80 A N T 3 S+ 0 0 0 79,-0.1 80,-3.1 50,-0.1 2,-0.4 0.310 99.5 73.0 -99.9 14.0 14.4 17.5 77.9 62 81 A I B < S-f 141 0B 1 -3,-2.1 -3,-0.5 78,-0.3 80,-0.2 -0.992 93.4-105.9-128.3 127.5 13.2 15.8 81.1 63 82 A V - 0 0 4 78,-3.1 2,-0.4 -2,-0.4 -6,-0.1 -0.264 40.6-124.6 -51.7 126.2 11.3 17.7 83.8 64 83 A S - 0 0 36 -4,-0.1 16,-1.6 -6,-0.1 2,-0.6 -0.665 13.1-150.0 -83.2 127.0 13.7 18.1 86.8 65 84 A L E +E 79 0A 24 -2,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.888 21.3 172.2 -95.9 121.9 12.7 16.8 90.2 66 85 A I E - 0 0 75 12,-3.5 2,-0.3 -2,-0.6 13,-0.2 0.670 56.2 -8.5-106.0 -20.0 14.3 19.0 92.8 67 86 A D E -E 78 0A 11 11,-1.3 11,-2.6 -62,-0.1 2,-0.3 -0.964 52.4-136.2-169.2 166.7 12.8 18.0 96.1 68 87 A V E -E 77 0A 18 -2,-0.3 2,-0.5 9,-0.2 -63,-0.3 -0.994 10.2-153.5-136.8 135.4 10.2 15.8 97.8 69 88 A I E -E 76 0A 5 7,-2.8 7,-2.8 -2,-0.3 2,-0.4 -0.971 13.1-155.8-111.5 122.0 7.9 16.8 100.7 70 89 A H + 0 0 112 -2,-0.5 2,-0.3 -67,-0.3 5,-0.2 -0.835 19.8 165.7 -99.7 134.6 6.7 13.9 102.9 71 90 A S - 0 0 63 -2,-0.4 -2,-0.0 3,-0.2 0, 0.0 -0.962 46.8-121.1-140.8 149.3 3.5 14.3 104.9 72 91 A E S S+ 0 0 120 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.915 118.5 38.6 -55.9 -41.5 1.4 11.6 106.6 73 92 A R S S+ 0 0 85 1,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.954 126.1 14.9 -73.2 -58.9 -1.5 12.8 104.3 74 93 A C - 0 0 19 2,-0.0 2,-0.6 -36,-0.0 -3,-0.2 -0.973 54.3-138.4-139.2 143.9 0.4 13.5 101.0 75 94 A L E -D 39 0A 25 -36,-2.0 -36,-2.2 -2,-0.4 2,-0.5 -0.793 29.2-159.7 -88.7 117.0 3.6 13.0 99.0 76 95 A T E -DE 38 69A 1 -7,-2.8 -7,-2.8 -2,-0.6 2,-0.4 -0.911 4.3-153.3-107.7 122.9 4.6 16.3 97.3 77 96 A L E -DE 37 68A 0 -40,-3.1 -40,-2.8 -2,-0.5 2,-0.7 -0.774 8.8-148.6 -94.6 131.7 6.9 16.3 94.3 78 97 A V E +DE 36 67A 0 -11,-2.6 -12,-3.5 -2,-0.4 -11,-1.3 -0.908 24.8 172.9-107.9 112.6 8.9 19.5 93.7 79 98 A F E -DE 35 65A 16 -44,-2.4 -44,-2.7 -2,-0.7 -14,-0.2 -0.761 40.6 -94.0-113.8 163.5 9.6 20.2 90.1 80 99 A E E -D 34 0A 46 -16,-1.6 2,-0.2 -2,-0.3 -46,-0.2 -0.402 59.8 -99.2 -65.4 146.3 11.2 23.1 88.0 81 100 A F - 0 0 48 -48,-0.6 2,-0.4 -2,-0.1 -1,-0.1 -0.538 37.5-172.1 -79.2 143.3 8.3 25.3 86.8 82 101 A M - 0 0 12 -2,-0.2 52,-0.2 52,-0.1 51,-0.1 -0.991 17.1-148.6-133.4 121.8 6.8 24.9 83.3 83 102 A E S S- 0 0 34 -2,-0.4 51,-0.2 49,-0.1 2,-0.2 0.855 72.8 -2.0 -56.4 -43.7 4.2 27.5 82.0 84 103 A K E -G 133 0B 80 49,-3.1 49,-2.7 3,-0.0 2,-0.3 -0.747 58.9-129.0-137.6-176.8 2.3 25.1 79.7 85 104 A D E > -G 132 0B 31 47,-0.3 4,-1.4 -2,-0.2 3,-0.4 -0.867 36.2-104.8-133.8 165.6 1.9 21.7 78.2 86 105 A L H > S+ 0 0 0 45,-2.6 4,-2.6 42,-1.3 43,-0.2 0.768 117.8 60.6 -66.2 -26.8 1.6 20.5 74.5 87 106 A K H > S+ 0 0 100 41,-0.5 4,-1.6 2,-0.2 -1,-0.2 0.907 107.4 46.6 -63.9 -41.8 -2.2 19.7 74.9 88 107 A K H > S+ 0 0 85 -3,-0.4 4,-0.8 2,-0.2 -2,-0.2 0.817 112.1 50.6 -66.9 -37.3 -2.7 23.5 75.8 89 108 A V H >< S+ 0 0 11 -4,-1.4 3,-0.8 2,-0.2 4,-0.3 0.931 110.6 48.6 -69.1 -42.1 -0.6 24.5 72.8 90 109 A L H >< S+ 0 0 8 -4,-2.6 3,-1.0 1,-0.2 6,-0.2 0.822 103.9 61.1 -67.0 -30.4 -2.6 22.2 70.5 91 110 A D H 3< S+ 0 0 101 -4,-1.6 3,-0.4 1,-0.3 -1,-0.2 0.786 105.9 46.8 -65.3 -29.0 -5.9 23.7 71.9 92 111 A E T << S+ 0 0 128 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.413 116.7 46.9 -87.2 -8.3 -4.7 27.2 70.6 93 112 A N X + 0 0 40 -3,-1.0 3,-2.3 -4,-0.3 -1,-0.2 -0.480 62.3 168.6-136.5 65.0 -3.8 25.6 67.2 94 113 A K T 3 S+ 0 0 167 -3,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.569 81.9 46.5 -56.0 -13.0 -6.8 23.4 66.1 95 114 A T T 3 S- 0 0 134 1,-0.4 100,-0.3 100,-0.1 -1,-0.3 0.050 122.1 -88.9-118.0 23.9 -5.2 23.1 62.5 96 115 A G < - 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