==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-NOV-09 3KS7 . COMPND 2 MOLECULE: PUTATIVE PUTATIVE PNGASE F; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS NCTC 9343; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 1563 4 5 4 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 61384.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 989 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 1.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 516 33.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 1.0 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 . 1 0.1 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 . 174 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 142 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 60 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 8 1 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 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 . 16 4 2 6 12 8 10 6 0 4 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 4 8 4 2 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 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 25 A N 0 0 180 0, 0.0 207,-0.2 0, 0.0 206,-0.1 0.000 360.0 360.0 360.0 90.3 49.3 -54.7 -12.6 2 26 A L - 0 0 50 205,-2.2 207,-0.1 1,-0.1 55,-0.0 -0.538 360.0-111.9 -77.6 133.9 46.6 -57.3 -13.6 3 27 A P - 0 0 71 0, 0.0 2,-0.7 0, 0.0 54,-0.4 -0.229 24.0-115.7 -67.9 153.5 45.1 -56.8 -17.0 4 28 A A + 0 0 68 1,-0.1 3,-0.1 52,-0.1 201,-0.0 -0.802 28.2 177.2 -94.6 114.0 41.4 -55.9 -17.6 5 29 A K - 0 0 102 -2,-0.7 -1,-0.1 1,-0.2 2,-0.0 0.626 43.2-139.4 -85.2 -19.5 39.3 -58.5 -19.4 6 30 A G - 0 0 27 198,-0.2 2,-0.3 2,-0.1 -1,-0.2 -0.178 30.4 -41.4 90.9 178.9 36.2 -56.3 -18.9 7 31 A D - 0 0 80 195,-0.1 2,-0.4 196,-0.1 195,-0.2 -0.674 56.8-147.6 -83.1 142.6 32.6 -56.9 -18.1 8 32 A L E -A 201 0A 50 193,-1.8 193,-2.9 -2,-0.3 2,-0.5 -0.912 13.4-169.6-119.2 131.5 31.0 -59.9 -19.7 9 33 A H E -A 200 0A 109 -2,-0.4 191,-0.2 191,-0.2 -2,-0.0 -0.971 7.4-176.6-117.9 114.2 27.3 -60.3 -20.7 10 34 A I E -A 199 0A 26 189,-3.2 189,-2.6 -2,-0.5 2,-1.4 -0.918 13.2-161.0-113.4 106.2 26.3 -63.9 -21.7 11 35 A P E +A 198 0A 45 0, 0.0 187,-0.2 0, 0.0 3,-0.2 -0.705 17.3 175.5 -84.3 91.2 22.8 -64.3 -23.0 12 36 A V E + 0 0 1 -2,-1.4 2,-0.4 185,-1.2 186,-0.2 0.914 65.7 13.3 -67.3 -46.0 22.5 -68.0 -22.4 13 37 A F E -A 197 0A 0 184,-1.7 184,-2.3 -3,-0.2 2,-0.5 -0.985 61.9-172.0-135.8 127.1 18.9 -68.4 -23.4 14 38 A E E S- 0 0 129 -2,-0.4 182,-0.2 182,-0.2 181,-0.0 -0.961 76.3 -27.8-117.2 116.7 16.6 -66.0 -25.1 15 39 A N E S+ 0 0 120 -2,-0.5 2,-0.4 1,-0.2 181,-0.2 0.879 85.7 170.1 51.8 44.6 12.9 -66.9 -25.4 16 40 A V E -A 195 0A 16 179,-2.0 179,-2.2 1,-0.0 2,-0.8 -0.748 31.7-131.7 -92.1 136.3 13.6 -70.6 -25.3 17 41 A N E -A 194 0A 32 -2,-0.4 2,-0.5 177,-0.2 177,-0.2 -0.765 15.1-162.6 -93.2 103.9 10.6 -72.9 -24.9 18 42 A V E +A 193 0A 0 175,-1.9 175,-2.8 -2,-0.8 2,-0.3 -0.806 38.9 131.0 -83.7 124.9 11.1 -75.5 -22.1 19 43 A R - 0 0 45 24,-1.9 2,-0.7 -2,-0.5 171,-0.2 -0.969 63.6-101.8-162.9 169.6 8.5 -78.2 -22.8 20 44 A F + 0 0 57 169,-2.5 23,-0.2 -2,-0.3 22,-0.1 -0.923 53.0 146.5-108.9 103.5 7.5 -81.8 -23.3 21 45 A S >> + 0 0 5 21,-2.7 4,-3.8 -2,-0.7 3,-0.6 -0.740 23.0 175.8-141.9 88.2 7.2 -82.4 -27.0 22 46 A P T 34 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 20,-0.1 0.854 87.2 61.6 -55.9 -35.1 8.1 -85.8 -28.4 23 47 A D T 34 S+ 0 0 165 1,-0.2 -2,-0.0 2,-0.1 19,-0.0 0.865 117.0 28.6 -58.5 -39.0 6.9 -84.5 -31.8 24 48 A T T <4 S+ 0 0 66 -3,-0.6 -1,-0.2 1,-0.3 19,-0.1 0.851 137.8 25.1 -90.3 -42.3 9.6 -81.8 -31.7 25 49 A Y < + 0 0 44 -4,-3.8 -1,-0.3 17,-0.3 -4,-0.2 -0.799 68.9 171.8-126.8 84.9 12.2 -83.5 -29.7 26 50 A P + 0 0 78 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.710 59.2 52.3 -72.8 -20.7 11.7 -87.2 -30.1 27 51 A D S S- 0 0 101 2,-0.1 15,-1.4 1,-0.1 3,-0.1 -0.601 84.5-114.2-114.7 170.9 14.9 -88.4 -28.3 28 52 A N S S+ 0 0 56 13,-0.2 13,-1.8 -2,-0.2 2,-0.5 0.875 111.8 42.3 -68.4 -37.9 16.6 -87.8 -25.0 29 53 A Y S S- 0 0 43 66,-0.3 2,-0.4 11,-0.2 -1,-0.2 -0.935 71.9-179.4-108.8 132.2 19.4 -86.1 -27.0 30 54 A N - 0 0 19 -2,-0.5 9,-0.7 9,-0.4 3,-0.1 -0.979 36.2-104.4-134.8 120.8 18.6 -83.8 -29.8 31 55 A E - 0 0 153 -2,-0.4 8,-0.2 7,-0.1 6,-0.1 -0.052 47.4 -99.8 -39.1 134.4 21.2 -82.0 -31.9 32 56 A A - 0 0 28 4,-0.1 6,-0.2 6,-0.1 -1,-0.1 -0.192 36.1-125.1 -60.0 148.0 21.6 -78.3 -31.0 33 57 A D > - 0 0 119 4,-1.4 3,-1.7 -3,-0.1 -1,-0.1 0.002 41.5 -79.5 -79.8-170.3 19.8 -75.7 -33.1 34 58 A G T 3 S+ 0 0 77 1,-0.3 -1,-0.1 2,-0.1 -2,-0.1 0.640 132.5 59.1 -68.6 -15.4 21.5 -72.7 -34.8 35 59 A T T 3 S- 0 0 86 2,-0.1 -1,-0.3 13,-0.0 3,-0.1 0.354 117.1-115.9 -91.4 2.8 21.4 -70.9 -31.5 36 60 A G < + 0 0 32 -3,-1.7 2,-0.6 1,-0.2 13,-0.5 0.616 67.0 144.9 73.4 15.4 23.5 -73.7 -30.0 37 61 A V - 0 0 3 11,-0.1 -4,-1.4 -6,-0.1 2,-0.5 -0.767 37.9-152.4 -93.7 117.0 20.7 -74.7 -27.6 38 62 A Y E -E 47 0B 35 9,-2.5 9,-2.1 -2,-0.6 2,-0.6 -0.754 3.4-154.3 -84.6 129.5 20.4 -78.5 -26.9 39 63 A H E -E 46 0B 18 -9,-0.7 -9,-0.4 -2,-0.5 3,-0.2 -0.939 21.7-178.6-103.4 117.5 17.0 -79.7 -26.0 40 64 A L E > > +E 45 0B 0 5,-3.6 5,-1.8 -2,-0.6 3,-1.8 -0.653 53.9 28.2-113.1 171.0 17.2 -82.8 -23.9 41 65 A V G > 5S- 0 0 16 -13,-1.8 3,-1.9 1,-0.3 -13,-0.2 0.926 135.6 -54.4 42.6 54.1 14.7 -85.2 -22.3 42 66 A N G 3 5S- 0 0 36 -15,-1.4 -21,-2.7 1,-0.3 -17,-0.3 0.692 111.5 -44.6 57.6 24.9 12.2 -84.4 -25.1 43 67 A G G < 5S+ 0 0 0 -3,-1.8 -24,-1.9 2,-0.3 -1,-0.3 0.260 112.5 110.3 106.8 -8.9 12.4 -80.6 -24.3 44 68 A R T < 5S+ 0 0 12 -3,-1.9 141,-2.0 -4,-0.4 2,-0.4 0.622 80.8 46.1 -71.1 -16.0 12.3 -80.7 -20.5 45 69 A I E < -EF 40 184B 0 -5,-1.8 -5,-3.6 139,-0.2 2,-0.4 -0.983 65.5-167.3-134.4 123.2 16.0 -79.7 -20.3 46 70 A I E -EF 39 183B 0 137,-2.6 137,-2.3 -2,-0.4 2,-0.3 -0.894 12.9-175.8-108.9 142.5 17.7 -77.0 -22.3 47 71 A L E -EF 38 182B 1 -9,-2.1 -9,-2.5 -2,-0.4 2,-0.3 -0.980 5.9-174.9-138.1 145.2 21.5 -76.8 -22.3 48 72 A K E - F 0 181B 48 133,-2.5 133,-2.4 -2,-0.3 2,-0.6 -0.999 25.8-123.9-145.9 144.5 24.1 -74.4 -23.7 49 73 A K E + F 0 180B 95 -13,-0.5 2,-0.3 -2,-0.3 131,-0.2 -0.755 36.7 174.7 -87.2 119.2 27.9 -74.2 -24.0 50 74 A I E - F 0 179B 7 129,-2.8 129,-2.3 -2,-0.6 2,-0.4 -0.836 16.1-153.2-119.5 163.2 29.3 -71.0 -22.5 51 75 A T E - F 0 178B 80 -2,-0.3 127,-0.2 127,-0.2 125,-0.1 -0.957 2.8-163.8-142.8 119.2 32.9 -69.9 -21.9 52 76 A L E -gF 176 177B 2 125,-1.5 125,-1.9 123,-1.0 -2,-0.0 -0.829 29.2-112.9 -98.2 142.7 34.3 -67.5 -19.3 53 77 A P - 0 0 43 0, 0.0 2,-1.9 0, 0.0 -1,-0.1 -0.199 35.1 -98.5 -63.2 161.6 37.7 -66.0 -19.8 54 78 A E - 0 0 134 122,-0.1 122,-0.0 -49,-0.0 0, 0.0 -0.550 51.4-155.2 -84.2 74.2 40.5 -66.9 -17.4 55 79 A Y - 0 0 5 -2,-1.9 4,-0.1 1,-0.1 -51,-0.1 -0.238 23.3-176.5 -56.1 134.6 40.1 -63.7 -15.2 56 80 A K + 0 0 67 -53,-0.3 155,-2.7 2,-0.1 2,-0.2 0.756 69.4 66.0-100.7 -36.0 43.1 -62.5 -13.3 57 81 A R B S-K 210 0C 30 -54,-0.4 153,-0.3 153,-0.2 150,-0.1 -0.535 100.5 -93.7 -79.8 155.0 41.3 -59.7 -11.5 58 82 A N - 0 0 42 151,-3.1 146,-2.3 148,-0.2 2,-0.3 -0.312 49.9-173.8 -67.4 152.8 38.6 -60.5 -9.0 59 83 A V E -B 203 0A 10 144,-0.2 2,-0.4 -4,-0.1 144,-0.2 -0.834 24.6-134.6-140.1 171.5 34.9 -60.6 -10.2 60 84 A S E -B 202 0A 57 142,-1.7 142,-2.6 -2,-0.3 2,-0.4 -0.991 22.1-157.9-129.4 140.1 31.3 -60.9 -9.3 61 85 A V E -B 201 0A 1 -2,-0.4 107,-2.6 140,-0.2 108,-0.5 -0.974 8.3-172.8-125.5 130.7 29.0 -63.1 -11.2 62 86 A S E -BC 200 167A 29 138,-2.6 138,-2.3 -2,-0.4 2,-0.4 -0.906 12.8-151.5-125.0 151.7 25.2 -63.0 -11.4 63 87 A L E -BC 199 166A 0 103,-2.6 103,-2.0 -2,-0.3 2,-0.5 -0.972 11.5-171.6-117.9 128.7 22.5 -65.1 -12.9 64 88 A K E -BC 198 165A 79 134,-2.5 134,-2.5 -2,-0.4 2,-0.5 -0.985 2.8-175.5-124.3 121.9 19.2 -63.6 -14.0 65 89 A V E -BC 197 164A 0 99,-2.9 99,-3.1 -2,-0.5 2,-0.4 -0.973 4.7-170.4-118.6 130.5 16.3 -65.8 -15.1 66 90 A T E -BC 196 163A 28 130,-1.7 130,-2.5 -2,-0.5 2,-0.3 -0.953 15.3-179.9-116.4 137.4 13.0 -64.5 -16.5 67 91 A L E +BC 195 162A 2 95,-2.7 95,-2.2 -2,-0.4 2,-0.3 -0.981 14.2 170.1-141.7 146.7 10.1 -66.9 -16.9 68 92 A A E -B 194 0A 19 126,-1.9 126,-2.2 -2,-0.3 2,-0.3 -0.967 37.7-103.2-143.7 163.2 6.5 -67.1 -18.1 69 93 A S E -Bd 193 137A 8 67,-3.9 69,-0.8 -2,-0.3 124,-0.3 -0.708 18.1-166.4 -83.8 140.1 4.0 -69.8 -18.8 70 94 A N S S- 0 0 56 122,-2.4 123,-0.2 -2,-0.3 -1,-0.1 0.134 82.6 -48.3-107.0 15.9 3.4 -70.5 -22.5 71 95 A G S S+ 0 0 8 1,-0.5 2,-0.2 121,-0.3 122,-0.1 0.003 104.1 119.3 143.5 -31.6 0.3 -72.5 -21.6 72 96 A D - 0 0 2 120,-1.4 -1,-0.5 1,-0.1 63,-0.3 -0.476 44.5-163.5 -63.9 129.2 1.3 -74.8 -18.8 73 97 A R + 0 0 98 -2,-0.2 -1,-0.1 61,-0.1 230,-0.1 0.605 50.8 104.4 -93.3 -8.1 -0.9 -73.9 -15.8 74 98 A W S S- 0 0 119 60,-0.2 2,-1.2 1,-0.1 61,-0.4 -0.272 72.5-127.4 -87.9 156.4 1.2 -75.7 -13.1 75 99 A D + 0 0 21 59,-0.1 2,-0.2 60,-0.1 59,-0.1 -0.720 49.9 179.7 -92.4 78.1 3.6 -74.5 -10.4 76 100 A K - 0 0 36 -2,-1.2 56,-2.7 57,-0.3 2,-0.2 -0.489 29.6-104.2 -90.9 155.2 6.3 -76.9 -11.5 77 101 A S E -H 131 0B 12 54,-0.2 109,-2.6 109,-0.2 2,-0.3 -0.488 40.0-176.2 -77.3 141.6 9.8 -77.4 -10.1 78 102 A G E -HI 130 185B 2 52,-2.6 52,-2.2 107,-0.2 2,-0.3 -0.961 14.2-166.6-140.4 158.9 12.7 -76.0 -11.9 79 103 A S E -HI 129 184B 1 105,-2.5 105,-2.5 -2,-0.3 2,-0.5 -0.945 9.4-158.8-150.7 117.8 16.5 -76.0 -11.7 80 104 A C E +HI 128 183B 0 48,-3.4 48,-2.3 -2,-0.3 47,-1.9 -0.882 37.9 166.5 -93.4 131.3 19.1 -73.9 -13.5 81 105 A F E -HI 126 182B 0 101,-2.6 101,-2.7 -2,-0.5 2,-0.4 -0.872 37.8-134.0-145.1 168.9 22.4 -75.8 -13.3 82 106 A V E -HI 125 181B 0 43,-2.9 43,-2.0 -2,-0.3 99,-0.2 -0.994 29.3-121.8-129.2 134.2 25.9 -76.3 -14.5 83 107 A L - 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