==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 12-MAR-08 3CJ8 . COMPND 2 MOLECULE: 2,3,4,5-TETRAHYDROPYRIDINE-2,6-DICARBOXYLATE N- . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR K.TAN,L.BIGELOW,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STR . 656 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28182.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 512 78.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 141 21.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 102 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.5 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 . 3 0.5 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 . 88 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 51 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 45 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 . 9 0 0 6 0 0 6 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 . 0 0 3 0 6 0 0 3 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 A 0 0 140 0, 0.0 3,-0.3 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 -31.6 2.8 23.0 44.2 2 1 A X >> + 0 0 120 1,-0.2 4,-2.4 2,-0.1 3,-0.7 0.298 360.0 111.8-101.4 10.3 0.3 24.7 42.0 3 2 A D H 3> S+ 0 0 108 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.865 76.7 48.0 -50.4 -48.4 -1.8 21.7 41.1 4 3 A A H 3> S+ 0 0 8 -3,-0.3 4,-1.5 1,-0.2 -1,-0.3 0.786 113.1 49.1 -68.1 -30.5 -4.9 22.7 43.0 5 4 A Y H <> S+ 0 0 118 -3,-0.7 4,-2.1 2,-0.2 -1,-0.2 0.864 110.0 51.2 -72.0 -41.3 -4.8 26.2 41.4 6 5 A E H X S+ 0 0 93 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.744 106.9 54.7 -69.9 -27.5 -4.3 24.7 37.9 7 6 A I H X S+ 0 0 7 -4,-1.5 4,-2.5 -5,-0.2 -1,-0.2 0.936 109.4 46.0 -68.1 -49.3 -7.4 22.4 38.5 8 7 A I H X S+ 0 0 62 -4,-1.5 4,-1.9 1,-0.2 -2,-0.2 0.876 113.6 50.5 -62.7 -38.4 -9.6 25.4 39.3 9 8 A Q H X S+ 0 0 129 -4,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.919 110.1 50.1 -63.3 -44.5 -8.2 27.2 36.2 10 9 A Y H X S+ 0 0 61 -4,-2.0 4,-1.1 1,-0.2 3,-0.3 0.921 110.2 49.9 -57.9 -48.1 -8.9 24.2 34.0 11 10 A I H < S+ 0 0 58 -4,-2.5 3,-0.3 1,-0.2 -1,-0.2 0.873 110.3 50.1 -55.7 -43.2 -12.5 24.0 35.3 12 11 A G H < S+ 0 0 66 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.727 111.9 48.4 -73.3 -23.7 -13.1 27.7 34.6 13 12 A D H < S+ 0 0 128 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.668 87.6 109.5 -84.8 -20.3 -11.8 27.3 31.1 14 13 A A < - 0 0 27 -4,-1.1 2,-0.5 -3,-0.3 66,-0.1 -0.302 66.0-133.6 -68.7 140.3 -13.9 24.3 30.3 15 14 A K - 0 0 126 64,-0.4 2,-0.1 63,-0.1 -1,-0.1 -0.830 17.2-122.3 -98.8 121.7 -16.7 24.8 27.8 16 15 A K + 0 0 132 -2,-0.5 2,-0.3 61,-0.1 63,-0.3 -0.398 40.0 175.7 -60.0 133.9 -20.1 23.4 28.6 17 16 A Q B -A 78 0A 68 61,-1.8 61,-2.0 -2,-0.1 2,-0.3 -0.955 36.7-153.9-140.8 161.4 -21.4 21.0 25.9 18 17 A T - 0 0 2 -2,-0.3 34,-2.6 59,-0.2 2,-0.2 -0.786 32.5-163.4-132.3 78.7 -24.4 18.7 25.2 19 18 A L E -B 51 0B 101 -2,-0.3 55,-0.5 32,-0.2 56,-0.4 -0.502 9.3-175.8 -78.8 138.7 -22.6 16.2 22.8 20 19 A V E -BC 50 73B 6 30,-2.5 30,-1.8 -2,-0.2 2,-0.5 -0.919 24.2-146.5-130.6 153.2 -24.8 14.0 20.7 21 20 A K E -BC 49 72B 20 51,-1.9 51,-2.5 -2,-0.3 2,-0.5 -0.995 24.9-166.2-116.2 118.3 -24.3 11.1 18.2 22 21 A V E -BC 48 71B 0 26,-2.8 26,-3.0 -2,-0.5 2,-0.5 -0.932 12.1-165.3-110.8 129.5 -27.0 11.2 15.5 23 22 A T E +BC 47 70B 3 47,-2.2 47,-2.5 -2,-0.5 2,-0.3 -0.970 27.7 163.3-105.4 130.2 -27.7 8.4 13.0 24 23 A L E -BC 46 69B 0 22,-2.1 22,-2.2 -2,-0.5 2,-0.3 -0.920 26.4-158.2-143.0 165.6 -29.8 9.6 10.0 25 24 A K E +BC 45 68B 51 43,-1.8 42,-2.0 -2,-0.3 43,-1.0 -0.967 38.1 87.1-142.7 158.1 -31.1 8.9 6.5 26 25 A G E S- C 0 66B 23 18,-2.1 2,-1.6 -2,-0.3 40,-0.2 -0.991 88.3 -27.7 152.7-159.6 -32.4 10.9 3.6 27 26 A Q > + 0 0 98 38,-2.2 3,-1.1 -2,-0.3 4,-0.3 -0.567 69.1 164.9 -89.5 70.4 -31.3 12.9 0.5 28 27 A L T 3 + 0 0 1 -2,-1.6 -1,-0.2 15,-1.1 3,-0.1 0.565 63.1 64.3 -77.1 -10.6 -28.0 13.7 2.2 29 28 A K T 3 S+ 0 0 167 14,-0.6 -1,-0.3 1,-0.2 -2,-0.1 0.774 102.3 53.1 -78.4 -25.8 -26.1 14.9 -0.9 30 29 A E S < S+ 0 0 105 -3,-1.1 -1,-0.2 13,-0.2 -2,-0.2 0.594 95.1 95.7 -75.4 -15.4 -28.7 17.7 -0.9 31 30 A V - 0 0 13 -4,-0.3 2,-0.6 -3,-0.1 -5,-0.0 -0.539 64.5-148.7 -85.4 145.9 -27.8 18.5 2.7 32 31 A T - 0 0 114 -2,-0.2 -3,-0.1 26,-0.1 -2,-0.0 -0.957 13.4-159.8-116.6 111.9 -25.3 21.2 3.8 33 32 A F - 0 0 47 -2,-0.6 2,-0.1 1,-0.0 6,-0.0 -0.727 15.1-126.8 -92.8 140.8 -23.4 20.4 7.0 34 33 A P > - 0 0 51 0, 0.0 3,-1.7 0, 0.0 -1,-0.0 -0.478 24.3-111.0 -83.0 161.5 -21.7 23.2 9.0 35 34 A E T 3 S+ 0 0 195 1,-0.3 -2,-0.0 -2,-0.1 0, 0.0 0.671 113.0 70.6 -61.1 -17.8 -18.1 23.0 10.1 36 35 A T T 3 S+ 0 0 80 18,-0.1 2,-0.5 2,-0.1 15,-0.4 0.615 89.0 69.4 -77.4 -17.4 -19.3 22.6 13.7 37 36 A I S < S- 0 0 9 -3,-1.7 2,-0.7 13,-0.1 13,-0.2 -0.905 76.9-137.7-107.3 129.6 -20.6 19.1 13.1 38 37 A K E -D 49 0B 91 11,-2.8 11,-2.4 -2,-0.5 2,-0.4 -0.778 32.6-164.1 -81.6 117.2 -18.3 16.1 12.5 39 38 A V E -D 48 0B 21 -2,-0.7 2,-0.4 9,-0.2 9,-0.2 -0.886 26.3-179.5-117.8 135.4 -20.0 14.1 9.7 40 39 A F E +D 47 0B 3 7,-2.7 7,-1.8 -2,-0.4 2,-0.3 -0.813 36.0 140.3-126.5 90.2 -19.6 10.6 8.4 41 40 A N E -D 46 0B 41 -2,-0.4 5,-0.2 5,-0.3 2,-0.2 -0.915 38.9-159.6-136.3 155.5 -22.0 10.0 5.5 42 41 A N - 0 0 6 3,-2.5 -14,-0.1 -2,-0.3 -2,-0.0 -0.366 58.0 -81.2-103.0-163.7 -22.7 8.5 2.1 43 42 A C S S+ 0 0 44 -2,-0.2 -15,-1.1 1,-0.1 -14,-0.6 0.763 127.5 33.4 -70.3 -21.2 -25.5 9.6 -0.3 44 43 A K S S+ 0 0 95 1,-0.2 -18,-2.1 -17,-0.1 2,-0.3 0.860 122.9 10.5-103.3 -49.3 -28.1 7.5 1.6 45 44 A T E +B 25 0B 17 -20,-0.2 -3,-2.5 216,-0.1 2,-0.3 -0.822 60.3 178.1-133.1 169.6 -27.2 7.4 5.3 46 45 A G E -BD 24 41B 4 -22,-2.2 -22,-2.1 -2,-0.3 2,-0.4 -0.996 25.7-130.1-168.1 166.0 -24.8 9.0 7.9 47 46 A T E -BD 23 40B 23 -7,-1.8 -7,-2.7 -2,-0.3 2,-0.4 -0.999 24.8-167.3-127.3 126.4 -23.5 9.5 11.5 48 47 A L E -BD 22 39B 0 -26,-3.0 -26,-2.8 -2,-0.4 2,-0.4 -0.902 5.8-167.5-116.1 142.1 -23.1 13.0 13.0 49 48 A F E +BD 21 38B 30 -11,-2.4 -11,-2.8 -2,-0.4 2,-0.3 -0.999 35.4 102.4-126.8 130.8 -21.2 14.0 16.1 50 49 A G E -B 20 0B 11 -30,-1.8 -30,-2.5 -2,-0.4 2,-0.2 -0.980 67.7 -56.3 175.6 173.2 -21.6 17.5 17.7 51 50 A D E >> -B 19 0B 22 -15,-0.4 4,-2.7 -2,-0.3 3,-1.5 -0.515 44.4-127.2 -71.0 137.2 -23.0 19.9 20.3 52 51 A W H 3> S+ 0 0 18 -34,-2.6 4,-2.9 1,-0.3 -1,-0.1 0.799 108.1 65.0 -55.5 -30.2 -26.8 19.8 20.6 53 52 A A H 34 S+ 0 0 71 1,-0.2 -1,-0.3 2,-0.2 -34,-0.0 0.786 113.2 32.5 -66.3 -29.5 -26.8 23.7 20.1 54 53 A D H <> S+ 0 0 59 -3,-1.5 4,-1.2 2,-0.1 -2,-0.2 0.796 121.3 49.5 -90.5 -38.3 -25.4 23.2 16.6 55 54 A V H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.917 104.5 56.6 -71.1 -45.6 -27.1 19.9 15.8 56 55 A K H X S+ 0 0 100 -4,-2.9 4,-2.0 1,-0.2 5,-0.2 0.930 111.1 41.1 -54.0 -54.3 -30.7 20.9 16.8 57 56 A P H > S+ 0 0 73 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.839 112.8 58.2 -66.3 -28.5 -31.0 23.9 14.5 58 57 A F H X S+ 0 0 12 -4,-1.2 4,-1.6 2,-0.2 -2,-0.2 0.923 107.4 44.9 -60.2 -48.8 -29.3 21.9 11.8 59 58 A L H < S+ 0 0 9 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.885 112.7 51.9 -65.1 -40.2 -32.0 19.2 11.9 60 59 A E H >< S+ 0 0 120 -4,-2.0 3,-0.8 -5,-0.2 -1,-0.2 0.899 109.3 50.7 -58.8 -43.6 -34.7 21.8 12.0 61 60 A A H 3< S+ 0 0 78 -4,-2.2 3,-0.2 1,-0.2 -2,-0.2 0.834 118.8 35.5 -66.6 -33.4 -33.2 23.5 8.9 62 61 A N T >X S+ 0 0 17 -4,-1.6 3,-2.5 1,-0.2 4,-1.5 0.215 75.5 124.3-107.9 13.6 -33.0 20.2 6.8 63 62 A K T <4 S+ 0 0 135 -3,-0.8 -1,-0.2 -4,-0.4 -2,-0.1 0.703 72.6 57.4 -47.0 -28.7 -36.2 18.5 8.1 64 63 A E T 34 S+ 0 0 179 -3,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.667 111.8 39.8 -80.2 -18.9 -37.5 18.1 4.4 65 64 A K T <4 S+ 0 0 70 -3,-2.5 -38,-2.2 -39,-0.1 2,-0.6 0.617 101.4 79.6-101.7 -19.1 -34.4 16.2 3.3 66 65 A I E < -C 26 0B 15 -4,-1.5 -40,-0.3 -40,-0.2 3,-0.1 -0.821 55.3-173.8 -95.6 116.4 -34.0 14.0 6.4 67 66 A E E - 0 0 143 -42,-2.0 2,-0.3 -2,-0.6 -41,-0.2 0.907 66.5 -14.6 -75.3 -45.4 -36.3 11.0 6.5 68 67 A D E -C 25 0B 43 -43,-1.0 -43,-1.8 2,-0.0 2,-0.3 -0.982 61.1-178.1-156.4 155.4 -35.6 9.7 10.0 69 68 A Y E -C 24 0B 102 -2,-0.3 2,-0.4 -45,-0.2 -45,-0.2 -0.987 16.2-150.1-155.6 157.2 -33.0 10.1 12.7 70 69 A V E -C 23 0B 31 -47,-2.5 -47,-2.2 -2,-0.3 2,-0.5 -0.990 14.7-156.9-126.3 137.1 -32.0 8.8 16.2 71 70 A V E -C 22 0B 30 -2,-0.4 2,-0.4 -49,-0.2 -49,-0.2 -0.968 4.0-162.2-117.2 128.6 -30.1 11.0 18.7 72 71 A E E +C 21 0B 74 -51,-2.5 -51,-1.9 -2,-0.5 2,-0.3 -0.909 16.6 168.7-111.7 141.4 -28.0 9.5 21.4 73 72 A N E +C 20 0B 47 -2,-0.4 -53,-0.1 -53,-0.2 233,-0.1 -0.982 23.5 175.0-158.9 144.5 -27.0 11.6 24.4 74 73 A D + 0 0 97 -55,-0.5 242,-0.3 -2,-0.3 243,-0.3 0.499 67.9 32.7-127.8 -23.5 -25.5 11.0 27.8 75 74 A A - 0 0 11 -56,-0.4 2,-0.4 240,-0.1 -1,-0.2 -0.966 55.8-147.2-150.1 157.3 -24.9 14.4 29.3 76 75 A R B S-E 313 0C 45 237,-2.6 237,-2.3 -2,-0.3 -58,-0.2 -0.992 80.4 -14.8-136.1 125.7 -26.2 18.0 29.5 77 76 A N S S+ 0 0 19 -2,-0.4 2,-0.5 235,-0.2 -59,-0.2 0.838 86.8 163.0 51.5 33.6 -24.2 21.3 29.8 78 77 A S B +A 17 0A 17 -61,-2.0 -61,-1.8 235,-0.2 -1,-0.2 -0.733 16.7 174.3 -86.5 124.8 -21.2 19.1 30.9 79 78 A A + 0 0 27 -2,-0.5 -64,-0.4 -63,-0.3 -1,-0.1 0.827 51.7 78.5 -99.1 -40.1 -17.9 21.0 30.7 80 79 A I S S- 0 0 11 -66,-0.1 -69,-0.1 1,-0.1 -1,-0.1 -0.618 74.1-136.6 -81.2 123.0 -15.2 18.7 32.1 81 80 A P - 0 0 62 0, 0.0 19,-2.8 0, 0.0 2,-0.2 -0.322 18.7-109.9 -75.1 162.3 -14.0 16.0 29.7 82 81 A F B -M 99 0D 69 17,-0.3 17,-0.3 1,-0.1 2,-0.2 -0.563 39.3 -93.4 -88.0 156.8 -13.4 12.4 30.6 83 82 A L - 0 0 29 15,-2.2 2,-0.5 -2,-0.2 15,-0.2 -0.471 33.0-117.9 -71.3 135.5 -9.9 10.8 30.8 84 83 A D - 0 0 82 -2,-0.2 3,-0.2 1,-0.1 -1,-0.1 -0.663 33.5-179.2 -70.2 118.3 -8.6 9.0 27.7 85 84 A L > + 0 0 16 -2,-0.5 3,-1.5 1,-0.1 5,-0.2 0.587 53.7 94.3 -96.6 -13.9 -8.1 5.4 29.0 86 85 A K T 3 S+ 0 0 25 1,-0.3 -1,-0.1 430,-0.1 431,-0.1 0.698 92.9 32.6 -65.4 -28.8 -6.8 3.8 25.9 87 86 A D T 3 S+ 0 0 95 -3,-0.2 -1,-0.3 429,-0.1 2,-0.2 0.252 86.1 123.9-111.1 10.3 -3.0 4.2 26.6 88 87 A I < - 0 0 31 -3,-1.5 2,-1.5 1,-0.1 4,-0.1 -0.533 62.5-132.5 -77.4 138.7 -3.0 3.9 30.4 89 88 A N S S+ 0 0 74 15,-0.2 18,-2.8 -2,-0.2 19,-0.4 -0.499 80.6 73.4 -85.8 61.6 -0.7 1.2 32.0 90 89 A A S S- 0 0 1 -2,-1.5 2,-0.6 16,-0.2 19,-0.2 -0.923 85.9 -94.0-160.0 177.5 -3.5 0.1 34.3 91 90 A R E +n 109 0E 84 17,-3.0 19,-3.5 -2,-0.3 2,-0.5 -0.924 34.9 175.6-113.6 117.7 -6.8 -1.8 34.4 92 91 A I E -nO 110 516E 0 424,-2.7 424,-3.0 -2,-0.6 19,-0.2 -0.982 18.1-148.5-123.6 121.3 -10.1 0.2 34.1 93 92 A E > - 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