==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-MAY-06 2CMU . COMPND 2 MOLECULE: PUTATIVE PEPTIDYL-ARGININE DEIMINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI J99; . AUTHOR K.R RAJASHANKAR,R.KNIEWEL,V.SOLORZANO,C.D.LIMA, . 334 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13814.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 213 63.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 9.6 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 . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 32 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 18.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 3 0 0 2 0 1 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 3 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 PARALLEL BRIDGES PER LADDER . 2 0 4 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 3 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 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 1 A X 0 0 155 0, 0.0 2,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 27.5 24.1 -19.6 92.2 2 2 A S - 0 0 87 1,-0.2 93,-0.2 182,-0.0 179,-0.0 -0.917 360.0 -1.8-156.2 124.4 24.5 -21.3 95.6 3 3 A L S S+ 0 0 141 -2,-0.3 92,-1.3 1,-0.2 2,-0.3 0.998 74.9 167.2 60.3 77.9 23.7 -20.0 99.1 4 4 A K E -A 94 0A 15 90,-0.2 2,-0.3 91,-0.1 90,-0.2 -0.841 16.8-161.9-119.3 155.6 22.4 -16.5 98.7 5 5 A R E -A 93 0A 66 88,-1.4 88,-2.3 -2,-0.3 2,-0.7 -0.997 20.9-124.8-141.1 145.6 20.7 -14.2 101.1 6 6 A X E -A 92 0A 22 177,-0.5 144,-0.4 -2,-0.3 146,-0.2 -0.791 36.7-121.5 -90.1 115.7 18.6 -11.0 100.8 7 7 A L - 0 0 10 84,-1.0 143,-0.2 -2,-0.7 141,-0.2 -0.251 28.0-119.2 -56.7 138.4 20.1 -8.3 103.0 8 8 A A > - 0 0 0 141,-0.2 3,-1.1 1,-0.1 141,-0.1 -0.368 12.9-122.6 -77.0 159.6 17.8 -6.9 105.6 9 9 A E T 3 S+ 0 0 11 139,-0.5 272,-0.4 1,-0.2 -1,-0.1 0.742 110.4 62.5 -74.1 -22.8 16.7 -3.3 105.7 10 10 A F T 3 S+ 0 0 66 270,-0.1 -1,-0.2 201,-0.1 2,-0.1 0.308 88.1 95.4 -86.1 11.1 18.1 -3.0 109.2 11 11 A E S < S- 0 0 48 -3,-1.1 2,-0.5 1,-0.1 270,-0.4 -0.340 97.6 -58.5 -90.9 178.8 21.6 -3.7 108.0 12 12 A K - 0 0 148 -2,-0.1 2,-0.4 268,-0.1 321,-0.3 -0.440 60.0-158.1 -62.2 111.1 24.3 -1.2 107.1 13 13 A I - 0 0 3 -2,-0.5 319,-0.2 1,-0.1 37,-0.2 -0.789 18.7-170.3 -98.6 134.3 22.9 1.0 104.3 14 14 A Q S S- 0 0 81 317,-2.1 36,-1.2 -2,-0.4 2,-0.3 0.904 70.4 -12.8 -84.8 -48.4 25.0 2.9 101.8 15 15 A A E -dE 50 331B 11 316,-1.5 316,-2.6 34,-0.2 2,-0.5 -0.990 57.2-125.0-154.5 157.6 22.3 5.0 100.1 16 16 A I E -dE 51 330B 1 34,-2.7 36,-2.1 -2,-0.3 2,-0.3 -0.937 24.6-140.8-110.4 118.8 18.6 5.3 99.7 17 17 A L E +dE 52 329B 2 312,-3.1 312,-0.8 -2,-0.5 2,-0.3 -0.631 32.5 161.6 -80.4 131.2 17.2 5.3 96.1 18 18 A X E -d 53 0B 0 34,-2.6 36,-2.3 -2,-0.3 2,-0.4 -0.888 32.5-136.5-142.3 169.1 14.3 7.7 95.5 19 19 A A E -d 54 0B 1 63,-0.5 36,-0.2 308,-0.4 65,-0.1 -0.973 23.2-131.3-134.8 117.7 12.5 9.4 92.6 20 20 A F - 0 0 1 34,-2.4 36,-0.3 -2,-0.4 2,-0.2 -0.362 29.3-108.2 -69.0 144.4 11.6 13.0 92.8 21 21 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.528 42.3-177.7 -75.7 138.8 8.0 14.0 91.9 22 22 A H - 0 0 0 -2,-0.2 3,-0.4 57,-0.0 5,-0.3 -0.819 42.3-103.7-131.8 171.8 7.4 15.8 88.6 23 23 A E S S+ 0 0 101 -2,-0.3 2,-0.4 1,-0.2 5,-0.1 0.582 106.4 77.9 -71.7 -10.3 4.7 17.4 86.5 24 24 A F S S+ 0 0 91 3,-0.1 2,-0.2 55,-0.1 -1,-0.2 -0.220 97.4 39.3 -95.1 44.4 4.7 14.4 84.1 25 25 A S S > S- 0 0 26 -3,-0.4 3,-1.3 -2,-0.4 4,-0.1 -0.848 111.3 -62.4-161.8-163.5 2.7 12.1 86.4 26 26 A D G > S+ 0 0 77 54,-0.4 3,-0.9 1,-0.3 4,-0.2 0.654 118.6 74.3 -72.8 -15.8 -0.2 12.1 88.9 27 27 A W G > + 0 0 0 -5,-0.3 3,-1.1 1,-0.2 7,-0.3 0.560 69.1 92.9 -74.2 -6.7 1.7 14.6 91.1 28 28 A A G X S+ 0 0 43 -3,-1.3 3,-0.7 1,-0.2 -1,-0.2 0.803 75.4 63.2 -56.7 -32.2 0.9 17.4 88.6 29 29 A Y G < S+ 0 0 224 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.1 0.829 126.8 10.5 -63.2 -35.1 -2.3 18.3 90.5 30 30 A C G <> S+ 0 0 30 -3,-1.1 4,-2.8 -4,-0.2 3,-0.3 -0.180 80.8 144.5-137.6 42.1 -0.3 19.3 93.6 31 31 A I H <> S+ 0 0 22 -3,-0.7 4,-2.5 1,-0.2 5,-0.2 0.814 72.7 55.6 -52.8 -35.2 3.2 19.3 92.3 32 32 A K H > S+ 0 0 169 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.940 111.7 41.7 -64.4 -48.3 4.2 22.3 94.5 33 33 A E H > S+ 0 0 66 -3,-0.3 4,-2.3 1,-0.2 5,-0.2 0.888 113.3 55.7 -64.8 -39.8 3.0 20.5 97.7 34 34 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 -7,-0.3 5,-0.2 0.922 106.9 49.1 -59.3 -47.1 4.6 17.3 96.4 35 35 A R H X S+ 0 0 21 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.932 110.7 49.3 -59.1 -50.2 8.0 19.0 96.0 36 36 A E H X S+ 0 0 130 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.954 113.2 46.1 -54.7 -55.5 8.0 20.6 99.5 37 37 A S H X S+ 0 0 13 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.918 114.3 47.3 -56.0 -48.7 7.1 17.3 101.2 38 38 A F H X S+ 0 0 0 -4,-2.5 4,-3.2 1,-0.2 -1,-0.2 0.881 108.9 55.2 -61.3 -38.7 9.6 15.3 99.3 39 39 A L H X S+ 0 0 17 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.908 109.2 48.1 -60.7 -41.1 12.3 17.9 100.0 40 40 A N H X S+ 0 0 71 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.923 112.9 46.9 -65.0 -46.1 11.6 17.5 103.7 41 41 A I H X S+ 0 0 1 -4,-2.4 4,-2.1 1,-0.2 5,-0.2 0.937 112.3 51.2 -61.4 -46.2 11.7 13.7 103.6 42 42 A I H X S+ 0 0 0 -4,-3.2 4,-2.5 1,-0.2 -2,-0.2 0.900 108.6 49.5 -58.7 -46.5 14.9 13.8 101.6 43 43 A Q H X S+ 0 0 97 -4,-2.2 4,-0.6 1,-0.2 -1,-0.2 0.842 111.4 51.4 -63.4 -32.6 16.7 16.2 103.9 44 44 A T H < S+ 0 0 25 -4,-1.6 3,-0.5 -5,-0.2 -1,-0.2 0.886 113.0 42.9 -71.3 -41.0 15.7 14.0 106.9 45 45 A I H >X S+ 0 0 0 -4,-2.1 3,-2.3 1,-0.2 4,-1.7 0.849 104.3 66.1 -73.6 -34.3 17.0 10.7 105.3 46 46 A A H 3< S+ 0 0 23 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.722 91.4 64.6 -60.0 -23.0 20.2 12.4 104.1 47 47 A K T 3< S+ 0 0 174 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.493 116.0 27.3 -79.7 -2.4 21.2 12.9 107.7 48 48 A H T <4 S+ 0 0 26 -3,-2.3 234,-0.3 1,-0.4 2,-0.3 0.483 131.9 9.7-133.5 -13.7 21.4 9.1 108.2 49 49 A A S < S- 0 0 9 -4,-1.7 -1,-0.4 232,-0.1 -34,-0.2 -0.954 81.1 -93.9-166.0 148.6 22.2 7.8 104.7 50 50 A K E -d 15 0B 142 -36,-1.2 -34,-2.7 -2,-0.3 2,-0.4 -0.320 41.2-139.5 -63.9 152.6 23.3 9.1 101.3 51 51 A V E -df 16 72B 3 20,-2.0 22,-3.1 -36,-0.2 2,-0.6 -0.967 14.3-165.4-122.7 133.5 20.4 9.7 98.9 52 52 A L E -df 17 73B 8 -36,-2.1 -34,-2.6 -2,-0.4 2,-0.5 -0.972 18.2-168.0-114.7 111.0 20.3 8.9 95.2 53 53 A V E -df 18 74B 0 20,-2.6 22,-2.7 -2,-0.6 2,-0.5 -0.891 17.8-139.0-109.6 132.8 17.4 10.7 93.6 54 54 A C E -df 19 75B 0 -36,-2.3 -34,-2.4 -2,-0.5 2,-0.5 -0.766 22.9-168.5 -85.6 124.4 16.0 10.1 90.1 55 55 A V E - f 0 76B 0 20,-2.6 22,-1.0 -2,-0.5 4,-0.1 -0.980 27.9-110.2-118.8 127.5 15.1 13.4 88.5 56 56 A H > - 0 0 17 -2,-0.5 3,-2.3 -36,-0.3 7,-0.2 -0.249 26.0-121.3 -54.4 136.8 13.2 13.5 85.3 57 57 A T T 3 S+ 0 0 62 1,-0.3 -1,-0.1 19,-0.1 19,-0.1 0.763 114.6 42.2 -53.1 -28.8 15.3 14.6 82.4 58 58 A N T 3 S+ 0 0 107 1,-0.1 2,-0.8 2,-0.0 -1,-0.3 -0.024 86.8 105.8-108.8 29.7 12.8 17.5 81.8 59 59 A D <> + 0 0 2 -3,-2.3 4,-1.6 1,-0.2 5,-0.1 -0.758 32.7 156.7-110.8 83.0 12.4 18.4 85.4 60 60 A T H > S+ 0 0 104 -2,-0.8 4,-2.3 2,-0.2 5,-0.2 0.927 72.0 54.0 -70.8 -50.0 14.3 21.6 85.8 61 61 A I H > S+ 0 0 88 1,-0.2 4,-0.9 -3,-0.2 -1,-0.2 0.903 112.5 45.5 -52.7 -43.8 12.5 22.9 88.8 62 62 A G H > S+ 0 0 0 1,-0.2 4,-1.3 2,-0.2 3,-0.3 0.884 109.4 53.5 -68.8 -41.0 13.2 19.7 90.6 63 63 A Y H X S+ 0 0 82 -4,-1.6 4,-1.9 1,-0.2 3,-0.2 0.887 107.7 51.1 -60.8 -42.5 16.9 19.5 89.6 64 64 A E H < S+ 0 0 109 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.754 107.7 54.4 -68.0 -25.0 17.6 23.0 91.0 65 65 A X H < S+ 0 0 50 -4,-0.9 -1,-0.2 -3,-0.3 -2,-0.2 0.798 120.0 30.2 -78.6 -29.0 15.9 22.1 94.3 66 66 A L H >< S+ 0 0 0 -4,-1.3 3,-1.6 -3,-0.2 -2,-0.2 0.544 93.1 98.3-104.7 -12.9 18.2 19.0 94.8 67 67 A K T 3< S+ 0 0 103 -4,-1.9 -3,-0.1 1,-0.3 -2,-0.1 0.811 98.3 23.1 -44.2 -43.6 21.2 20.4 93.0 68 68 A N T 3 S+ 0 0 133 -4,-0.4 -1,-0.3 -3,-0.1 -2,-0.1 0.135 85.2 133.7-116.7 21.2 23.0 21.5 96.2 69 69 A L X - 0 0 32 -3,-1.6 3,-1.3 1,-0.1 -3,-0.0 -0.596 62.2-111.9 -76.4 123.2 21.4 19.4 98.9 70 70 A P T 3 S+ 0 0 113 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.240 97.8 9.3 -54.8 134.5 24.1 17.9 101.2 71 71 A G T 3 S+ 0 0 44 1,-0.2 -20,-2.0 -21,-0.1 2,-0.4 0.799 103.7 118.9 64.2 30.9 24.5 14.1 100.9 72 72 A V E < -f 51 0B 26 -3,-1.3 2,-0.4 -22,-0.2 -1,-0.2 -0.993 42.8-169.0-132.0 126.0 22.3 14.0 97.8 73 73 A E E -f 52 0B 114 -22,-3.1 -20,-2.6 -2,-0.4 2,-0.4 -0.927 14.5-139.6-116.0 140.9 23.3 12.8 94.4 74 74 A I E -f 53 0B 28 -2,-0.4 2,-0.5 -22,-0.2 -20,-0.2 -0.850 13.4-171.9-105.4 133.8 21.1 13.3 91.3 75 75 A A E -f 54 0B 0 -22,-2.7 -20,-2.6 -2,-0.4 2,-1.2 -0.990 24.7-133.9-121.2 122.2 20.6 10.8 88.5 76 76 A K E +f 55 0B 92 -2,-0.5 2,-0.4 -22,-0.2 -20,-0.2 -0.654 51.8 139.5 -79.3 97.5 18.8 12.0 85.4 77 77 A V - 0 0 2 -2,-1.2 -2,-0.1 -22,-1.0 2,-0.1 -0.988 48.3-125.2-144.1 129.5 16.3 9.2 84.8 78 78 A D + 0 0 34 -2,-0.4 2,-0.3 -22,-0.2 41,-0.1 -0.392 30.8 179.1 -74.1 151.5 12.6 9.4 83.8 79 79 A T - 0 0 1 1,-0.1 3,-0.1 -59,-0.1 36,-0.1 -0.923 34.4-137.8-143.9 166.9 9.9 7.7 85.9 80 80 A N S S- 0 0 26 1,-0.3 -54,-0.4 -2,-0.3 2,-0.2 0.821 87.8 -9.9 -93.2 -40.8 6.1 7.3 85.9 81 81 A D S S- 0 0 13 -56,-0.1 -1,-0.3 -55,-0.1 -61,-0.0 -0.807 73.1 -99.4-145.3-176.7 5.7 7.8 89.6 82 82 A T S S+ 0 0 1 -2,-0.2 2,-1.9 1,-0.1 -63,-0.5 0.276 74.4 118.0 -98.8 11.4 7.8 8.1 92.8 83 83 A W >> + 0 0 12 1,-0.2 3,-1.5 -65,-0.1 4,-0.9 -0.428 25.7 161.8 -84.4 70.9 7.4 4.6 94.2 84 84 A A H 3> + 0 0 0 -2,-1.9 4,-1.9 1,-0.3 243,-0.2 0.693 66.9 70.4 -58.6 -24.3 11.1 3.5 94.2 85 85 A R H 34 S+ 0 0 10 241,-1.8 58,-0.7 1,-0.2 -1,-0.3 0.819 103.3 40.8 -65.5 -31.3 10.3 0.7 96.6 86 86 A D H <4 S+ 0 0 3 -3,-1.5 -1,-0.2 240,-0.5 -2,-0.2 0.648 126.2 30.4 -94.4 -18.5 8.3 -1.3 94.0 87 87 A F H < S+ 0 0 5 -4,-0.9 34,-0.3 55,-0.1 -2,-0.2 0.522 94.3 109.3-115.3 -8.6 10.6 -0.8 91.0 88 88 A G S < S- 0 0 6 -4,-1.9 15,-0.2 -5,-0.2 55,-0.2 -0.314 79.8 -92.7 -68.3 149.4 13.9 -0.5 92.7 89 89 A A - 0 0 1 13,-0.1 2,-0.5 240,-0.1 13,-0.2 -0.256 34.4-127.3 -61.5 146.4 16.4 -3.3 92.4 90 90 A I E - B 0 101A 4 11,-2.6 11,-3.3 -3,-0.1 2,-0.5 -0.865 23.1-138.8 -97.6 125.8 16.4 -6.0 95.1 91 91 A S E + B 0 100A 6 -2,-0.5 -84,-1.0 9,-0.2 2,-0.3 -0.748 27.0 170.0 -94.4 125.4 19.8 -6.6 96.7 92 92 A I E -AB 6 99A 0 7,-3.0 7,-2.6 -2,-0.5 2,-0.6 -0.769 33.5-125.4-122.5 170.5 21.1 -10.1 97.5 93 93 A E E -AB 5 98A 56 -88,-2.3 -88,-1.4 -2,-0.3 2,-0.9 -0.925 22.8-164.2-120.6 102.7 24.4 -11.6 98.5 94 94 A N E > S-AB 4 97A 19 3,-2.8 3,-2.1 -2,-0.6 -90,-0.2 -0.784 76.3 -33.2 -92.3 102.5 25.4 -14.3 96.1 95 95 A H T 3 S- 0 0 144 -92,-1.3 -1,-0.2 -2,-0.9 -91,-0.1 0.865 125.3 -47.9 55.2 37.6 28.1 -16.4 97.8 96 96 A G T 3 S+ 0 0 59 1,-0.3 2,-0.4 -93,-0.2 -1,-0.3 0.108 117.2 113.8 93.2 -23.5 29.3 -13.2 99.5 97 97 A V E < S-B 94 0A 92 -3,-2.1 -3,-2.8 1,-0.0 -1,-0.3 -0.704 70.4-121.7 -85.3 130.8 29.3 -11.1 96.3 98 98 A L E +B 93 0A 7 -2,-0.4 2,-0.4 236,-0.3 -5,-0.2 -0.523 36.4 178.9 -73.1 136.0 26.7 -8.3 96.3 99 99 A E E -B 92 0A 23 -7,-2.6 -7,-3.0 -2,-0.2 2,-0.5 -0.999 21.4-142.7-143.2 136.3 24.3 -8.6 93.4 100 100 A C E -Bc 91 134A 2 33,-2.7 35,-2.3 -2,-0.4 2,-0.5 -0.863 13.7-149.6-103.0 129.8 21.3 -6.4 92.4 101 101 A L E -Bc 90 135A 1 -11,-3.3 -11,-2.6 -2,-0.5 2,-1.1 -0.860 2.3-156.3-102.1 124.0 18.2 -8.1 91.0 102 102 A D E - 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