==== 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 STRUCTURAL PROTEIN 26-JUN-07 2QF5 . COMPND 2 MOLECULE: CELL SHAPE DETERMINING PROTEIN MREC; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR A.L.LOVERING,N.C.J.STRYNADKA . 158 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8171.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 103 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 48.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.3 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 1.9 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 . 11 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.9 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 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 0 3 4 2 1 1 1 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 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 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 1 110 A A 0 0 110 0, 0.0 158,-1.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -42.7 -8.4 5.1 15.8 2 111 A T E -A 158 0A 72 156,-0.3 2,-0.5 157,-0.1 156,-0.2 -0.964 360.0-162.1-138.2 132.9 -5.6 3.6 17.9 3 112 A K E -A 157 0A 70 154,-2.7 154,-2.2 -2,-0.4 2,-0.3 -0.956 22.1-173.5-109.3 126.5 -4.8 0.9 20.5 4 113 A T E +A 156 0A 91 -2,-0.5 2,-0.3 152,-0.2 152,-0.2 -0.859 8.5 175.7-124.6 155.6 -1.6 1.3 22.5 5 114 A L E -A 155 0A 23 150,-1.6 150,-3.1 -2,-0.3 2,-0.4 -0.973 19.6-142.7-159.4 134.4 0.2 -0.9 25.0 6 115 A A E +A 154 0A 80 -2,-0.3 2,-0.3 148,-0.2 148,-0.2 -0.899 28.0 168.5-106.6 142.7 3.5 -0.7 26.8 7 116 A A E -A 153 0A 4 146,-2.3 146,-2.9 -2,-0.4 2,-0.3 -0.985 28.6-121.5-149.6 157.2 5.5 -3.8 27.4 8 117 A D E -A 152 0A 79 -2,-0.3 16,-2.0 144,-0.2 2,-0.4 -0.773 29.0-112.6-100.2 147.4 9.0 -4.8 28.5 9 118 A V E +B 23 0A 25 142,-2.6 14,-0.2 -2,-0.3 3,-0.1 -0.641 36.3 170.9 -75.2 126.5 11.6 -6.9 26.6 10 119 A I E + 0 0 99 12,-2.7 2,-0.3 -2,-0.4 13,-0.2 0.449 62.6 21.4-118.4 -8.6 12.0 -10.2 28.2 11 120 A M E -B 22 0A 107 11,-1.2 11,-2.4 2,-0.0 -1,-0.3 -0.977 56.6-155.4-155.6 149.8 14.1 -12.0 25.6 12 121 A R E -B 21 0A 117 -2,-0.3 9,-0.2 9,-0.2 3,-0.1 -0.891 36.1-100.9-116.6 155.4 16.4 -11.2 22.7 13 122 A S - 0 0 25 7,-1.5 3,-0.1 -2,-0.3 6,-0.1 -0.324 47.9 -89.5 -71.5 155.6 17.1 -13.6 19.8 14 123 A P > - 0 0 55 0, 0.0 3,-2.6 0, 0.0 -1,-0.1 -0.382 59.5 -79.9 -62.0 144.0 20.3 -15.6 19.7 15 124 A V T 3 S+ 0 0 135 1,-0.3 3,-0.1 -3,-0.1 4,-0.0 -0.208 118.0 11.9 -45.0 122.3 23.3 -13.9 18.0 16 125 A S T 3 S+ 0 0 118 1,-0.3 -1,-0.3 -3,-0.1 3,-0.1 0.245 103.2 108.7 90.2 -8.2 23.0 -14.3 14.2 17 126 A W S < S- 0 0 184 -3,-2.6 -1,-0.3 1,-0.2 2,-0.1 -0.118 91.5 -51.0 -80.1-175.4 19.4 -15.6 14.2 18 127 A K - 0 0 110 1,-0.1 2,-0.8 -3,-0.1 -1,-0.2 -0.457 68.1-112.3 -52.7 126.2 16.4 -13.5 13.0 19 128 A Q + 0 0 69 40,-0.2 40,-2.2 -3,-0.1 2,-0.3 -0.593 62.3 146.5 -65.4 103.3 16.7 -10.2 14.9 20 129 A E E - C 0 58A 60 -2,-0.8 -7,-1.5 38,-0.2 2,-0.3 -0.994 38.9-145.0-149.5 151.9 13.7 -10.3 17.2 21 130 A L E -BC 12 57A 3 36,-2.4 36,-2.8 -2,-0.3 2,-0.4 -0.848 11.7-142.8-112.9 150.3 12.5 -9.3 20.6 22 131 A T E -BC 11 56A 21 -11,-2.4 -12,-2.7 -2,-0.3 -11,-1.2 -0.953 19.7-158.8-110.9 134.1 10.1 -11.0 23.0 23 132 A L E -BC 9 55A 0 32,-3.0 32,-1.6 -2,-0.4 -14,-0.2 -0.857 23.2-126.0-113.5 150.8 7.7 -8.8 25.0 24 133 A D S S+ 0 0 57 -16,-2.0 2,-0.4 -2,-0.3 30,-0.1 -0.054 88.0 74.3 -85.0 29.4 5.8 -9.5 28.2 25 134 A A + 0 0 2 -17,-0.1 -2,-0.2 30,-0.1 29,-0.2 -0.987 53.2 153.0-139.3 137.1 2.4 -8.7 26.8 26 135 A G > > - 0 0 0 26,-0.5 5,-2.2 -2,-0.4 3,-1.6 -0.369 63.7 -39.9-132.2-143.1 0.4 -10.7 24.4 27 136 A R G > 5S+ 0 0 113 24,-3.3 3,-0.9 27,-0.3 25,-0.2 0.694 122.9 66.7 -66.4 -22.5 -3.3 -11.2 23.5 28 137 A S G 3 5S+ 0 0 63 24,-2.8 -1,-0.3 1,-0.2 25,-0.1 0.631 109.6 37.9 -75.5 -15.7 -4.5 -11.1 27.2 29 138 A K G < 5S- 0 0 141 -3,-1.6 -1,-0.2 23,-0.3 -2,-0.2 0.125 131.5 -86.2-120.3 12.8 -3.5 -7.4 27.4 30 139 A G T < 5 + 0 0 38 -3,-0.9 -3,-0.2 1,-0.3 2,-0.2 0.623 69.1 154.7 95.5 16.3 -4.5 -6.4 23.8 31 140 A A < - 0 0 4 -5,-2.2 2,-0.3 21,-0.2 -1,-0.3 -0.575 21.4-171.1 -73.2 141.2 -1.5 -7.2 21.6 32 141 A S > - 0 0 16 -2,-0.2 3,-1.6 17,-0.0 15,-0.1 -0.959 34.5-117.4-134.9 154.9 -2.6 -7.8 18.0 33 142 A E T 3 S+ 0 0 112 -2,-0.3 -2,-0.0 1,-0.3 14,-0.0 0.556 109.6 63.1 -72.3 -8.6 -0.7 -9.0 14.9 34 143 A N T 3 S+ 0 0 44 124,-0.1 -1,-0.3 85,-0.1 124,-0.3 0.337 83.3 117.9 -93.5 7.4 -1.2 -5.7 13.0 35 144 A M < - 0 0 0 -3,-1.6 12,-2.3 122,-0.1 2,-0.3 -0.446 52.7-146.1 -86.0 149.7 0.8 -3.7 15.6 36 145 A L E -DE 46 156A 0 120,-3.1 120,-2.7 10,-0.2 2,-0.5 -0.691 17.9-126.5-103.4 158.1 4.0 -1.8 15.2 37 146 A A E -DE 45 155A 0 8,-2.5 7,-2.7 -2,-0.3 8,-1.3 -0.948 20.4-168.9-113.6 124.6 6.7 -1.4 17.9 38 147 A I E +DE 43 154A 28 116,-2.9 116,-3.2 -2,-0.5 2,-0.3 -0.917 19.4 147.8-113.2 135.2 8.0 2.0 19.1 39 148 A A E > +D 42 0A 6 3,-2.8 3,-1.1 -2,-0.4 107,-0.1 -0.943 56.1 7.4-161.9 146.9 11.1 2.4 21.3 40 149 A N T 3 S- 0 0 72 112,-0.3 106,-1.8 -2,-0.3 108,-0.1 0.802 135.2 -30.3 53.9 37.5 13.9 4.8 22.0 41 150 A G T 3 S- 0 0 57 104,-0.2 2,-0.3 1,-0.1 -1,-0.2 0.360 122.9 -14.0 108.1 -6.5 12.6 7.6 19.7 42 151 A G E < S-D 39 0A 0 -3,-1.1 -3,-2.8 102,-0.2 84,-0.2 -0.992 98.6 -8.3 173.9-163.0 10.7 5.8 17.0 43 152 A L E +D 38 0A 0 82,-2.6 102,-0.4 -2,-0.3 -5,-0.2 -0.390 45.5 166.0 -61.0 125.0 9.8 2.7 15.0 44 153 A I E - 0 0 10 -7,-2.7 16,-2.4 1,-0.3 17,-0.3 0.504 58.9 -41.1-115.9 -17.3 12.0 -0.3 16.0 45 154 A G E -DF 37 59A 0 -8,-1.3 -8,-2.5 14,-0.3 -1,-0.3 -0.989 53.1 -96.2 178.4-170.9 10.0 -3.2 14.5 46 155 A S E -DF 36 58A 0 12,-2.6 12,-4.4 -2,-0.3 -10,-0.2 -0.962 42.2 -97.5-131.9 147.6 6.8 -4.9 13.8 47 156 A V E + F 0 57A 4 -12,-2.3 10,-0.3 -2,-0.3 3,-0.1 -0.499 37.3 174.4 -61.7 133.2 4.9 -7.7 15.6 48 157 A S E + 0 0 57 8,-2.8 2,-0.3 1,-0.4 9,-0.2 0.631 67.5 13.7-111.6 -28.3 5.6 -11.1 14.0 49 158 A K E - F 0 56A 127 7,-1.4 7,-2.9 -17,-0.1 2,-0.5 -0.982 60.1-155.9-149.9 138.1 3.7 -13.3 16.4 50 159 A V E - F 0 55A 7 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.968 14.9-176.9-114.4 130.6 1.2 -12.8 19.2 51 160 A E - 0 0 52 3,-2.7 -24,-3.3 -2,-0.5 -23,-0.2 -0.573 44.1 -98.0-108.0-178.5 0.9 -15.3 22.0 52 161 A E S S+ 0 0 109 -26,-0.3 -24,-2.8 -2,-0.2 -26,-0.5 0.926 120.1 11.6 -67.1 -41.2 -1.6 -15.2 24.9 53 162 A N S S+ 0 0 114 -27,-0.2 2,-0.3 -26,-0.2 -1,-0.2 0.343 128.7 39.2-121.7 1.2 0.9 -13.6 27.3 54 163 A S - 0 0 31 -29,-0.2 -3,-2.7 -30,-0.1 2,-0.3 -0.954 59.7-147.6-146.2 165.1 3.9 -12.6 25.1 55 164 A T E -CF 23 50A 0 -32,-1.6 -32,-3.0 -2,-0.3 2,-0.5 -0.994 10.4-140.1-138.2 142.6 4.6 -11.0 21.7 56 165 A I E -CF 22 49A 24 -7,-2.9 -8,-2.8 -2,-0.3 -7,-1.4 -0.903 17.9-158.9-101.5 130.5 7.4 -11.4 19.3 57 166 A V E -CF 21 47A 0 -36,-2.8 -36,-2.4 -2,-0.5 2,-0.6 -0.932 10.8-140.7-112.0 127.9 8.6 -8.2 17.6 58 167 A N E -CF 20 46A 2 -12,-4.4 -12,-2.6 -2,-0.5 -38,-0.2 -0.803 27.7-132.0 -86.6 125.5 10.5 -8.4 14.3 59 168 A L E > - F 0 45A 20 -40,-2.2 3,-1.5 -2,-0.6 -14,-0.3 -0.524 6.9-130.8 -84.6 146.3 13.2 -5.8 14.4 60 169 A L T 3 S+ 0 0 1 -16,-2.4 -15,-0.1 1,-0.3 -1,-0.1 0.577 99.6 74.8 -65.9 -12.2 14.0 -3.2 11.6 61 170 A T T 3 + 0 0 10 -17,-0.3 -1,-0.3 -42,-0.1 2,-0.2 0.460 65.7 117.7 -87.2 -0.6 17.7 -4.1 11.8 62 171 A N S < S- 0 0 14 -3,-1.5 25,-0.1 -43,-0.2 -44,-0.1 -0.461 70.2-132.3 -60.2 131.6 17.1 -7.3 9.9 63 172 A T S S+ 0 0 64 23,-0.2 24,-1.5 -2,-0.2 2,-0.4 0.915 92.5 38.0 -55.5 -47.1 19.0 -7.3 6.6 64 173 A E E -G 86 0B 148 22,-0.2 2,-0.4 -3,-0.0 22,-0.3 -0.863 69.9-167.6-108.2 143.3 15.9 -8.5 4.7 65 174 A N E + 0 0 17 20,-2.1 3,-0.3 -2,-0.4 -5,-0.0 -0.953 16.3 169.1-134.8 116.7 12.4 -7.4 5.5 66 175 A A E + 0 0 88 -2,-0.4 -1,-0.1 1,-0.2 19,-0.1 0.370 57.0 95.0-102.4 0.3 9.5 -9.2 3.9 67 176 A D E S- 0 0 50 1,-0.1 51,-0.2 17,-0.0 52,-0.2 0.474 80.5-137.2 -82.4 -4.8 6.8 -7.6 6.1 68 177 A K E - 0 0 144 16,-0.4 2,-0.4 -3,-0.3 50,-0.3 0.869 26.2-169.0 54.5 48.4 5.9 -4.8 3.6 69 178 A I E -G 84 0B 0 15,-0.5 15,-2.1 48,-0.1 2,-0.3 -0.585 20.6-124.4 -74.5 121.6 5.7 -2.1 6.2 70 179 A S E +G 83 0B 6 46,-0.6 44,-2.2 -2,-0.4 45,-0.6 -0.525 36.7 172.8 -72.0 127.7 4.1 1.0 4.6 71 180 A V E -GH 82 113B 0 11,-2.3 11,-2.7 -2,-0.3 2,-0.3 -0.909 16.5-155.3-131.8 153.0 6.2 4.2 4.9 72 181 A K E -GH 81 112B 23 40,-3.0 40,-2.4 -2,-0.3 2,-0.4 -0.975 6.2-149.2-128.2 152.4 5.8 7.7 3.5 73 182 A I E -GH 80 111B 0 7,-2.9 7,-2.5 -2,-0.3 2,-0.6 -0.970 10.6-143.9-121.9 130.2 8.5 10.3 2.8 74 183 A Q E +GH 79 110B 69 36,-2.3 36,-0.7 -2,-0.4 2,-0.5 -0.867 18.4 177.3-102.2 119.7 7.7 14.0 3.0 75 184 A H E > -G 78 0B 43 3,-2.7 3,-2.4 -2,-0.6 2,-0.5 -0.901 65.3 -69.8-122.8 95.7 9.5 16.2 0.5 76 185 A G T 3 S- 0 0 68 -2,-0.5 -1,-0.0 1,-0.3 0, 0.0 -0.413 119.5 -9.8 55.7-105.1 8.2 19.7 1.1 77 186 A S T 3 S+ 0 0 122 -2,-0.5 -1,-0.3 -3,-0.1 2,-0.2 0.614 121.1 85.9 -96.7 -19.6 4.6 19.5 -0.1 78 187 A T E < -G 75 0B 63 -3,-2.4 -3,-2.7 2,-0.0 2,-0.5 -0.605 59.2-155.0 -91.0 142.9 4.8 16.1 -1.8 79 188 A T E -G 74 0B 53 -2,-0.2 2,-0.5 -5,-0.2 -5,-0.2 -0.991 8.5-168.8-119.0 121.5 4.3 12.7 -0.1 80 189 A I E -G 73 0B 0 -7,-2.5 -7,-2.9 -2,-0.5 2,-0.3 -0.938 9.6-155.6-106.8 128.9 5.9 9.6 -1.6 81 190 A Y E +G 72 0B 75 -2,-0.5 19,-2.3 -9,-0.2 -9,-0.2 -0.758 27.1 134.2-103.7 154.5 4.9 6.2 -0.3 82 191 A G E -G 71 0B 7 -11,-2.7 -11,-2.3 -2,-0.3 2,-0.3 -0.835 43.1 -92.8-163.5-153.5 6.8 3.0 -0.3 83 192 A I E -GI 70 97B 28 14,-2.1 14,-2.2 -13,-0.2 2,-0.4 -0.981 30.5-106.2-140.7 152.5 7.7 0.0 1.9 84 193 A I E +GI 69 96B 1 -15,-2.1 -15,-0.5 -2,-0.3 -16,-0.4 -0.677 36.9 173.3 -76.1 127.1 10.6 -1.0 4.2 85 194 A I E - 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