==== 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 2QF4 . COMPND 2 MOLECULE: CELL SHAPE DETERMINING PROTEIN MREC; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR A.L.LOVERING,N.C.J.STRYNADKA . 337 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16717.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 221 65.6 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 . 155 46.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 6 1.8 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 . 27 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 . 2 0 6 8 6 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 2 0 0 0 0 0 1 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 1 108 A L 0 0 130 0, 0.0 2,-0.3 0, 0.0 181,-0.1 0.000 360.0 360.0 360.0 150.4 -5.8 14.2 -31.2 2 109 A Q - 0 0 38 167,-0.0 179,-2.5 121,-0.0 2,-0.4 -0.965 360.0-150.6-148.0 152.9 -2.6 12.4 -30.2 3 110 A A E -A 180 0A 4 -2,-0.3 162,-2.2 177,-0.2 163,-0.6 -0.993 25.5-178.9-127.1 130.4 -1.1 9.9 -27.7 4 111 A T E -AB 179 164A 11 175,-1.0 175,-2.6 -2,-0.4 2,-0.4 -0.853 22.4-146.9-129.1 160.5 2.6 10.1 -26.8 5 112 A K E -AB 178 163A 57 158,-2.4 158,-2.7 -2,-0.3 2,-0.3 -0.984 25.3-169.2-122.6 141.8 5.2 8.3 -24.7 6 113 A T E -AB 177 162A 8 171,-2.6 171,-1.0 -2,-0.4 2,-0.3 -0.900 16.9-170.4-135.0 159.1 8.0 10.3 -23.2 7 114 A L E -AB 176 161A 11 154,-2.1 154,-3.3 -2,-0.3 2,-0.4 -0.922 10.1-156.2-151.9 121.3 11.3 9.8 -21.4 8 115 A A E + B 0 160A 11 167,-2.2 2,-0.3 -2,-0.3 152,-0.2 -0.835 23.6 167.7-100.1 136.9 13.4 12.5 -19.7 9 116 A A E - B 0 159A 1 150,-2.3 150,-2.3 -2,-0.4 2,-0.2 -0.962 34.7 -97.5-148.0 157.4 17.1 11.8 -19.2 10 117 A D E - B 0 158A 49 -2,-0.3 16,-2.0 148,-0.2 2,-0.5 -0.553 32.7-118.6 -77.1 142.8 20.3 13.7 -18.3 11 118 A V E +C 25 0A 29 146,-2.4 14,-0.2 -2,-0.2 3,-0.1 -0.708 38.0 167.2 -74.0 121.4 22.8 15.0 -20.9 12 119 A I E + 0 0 91 12,-3.0 2,-0.3 -2,-0.5 13,-0.2 0.553 64.2 26.5-112.4 -20.6 26.0 13.2 -20.3 13 120 A M E -C 24 0A 100 11,-1.5 11,-2.6 2,-0.0 2,-0.3 -0.994 57.2-176.1-141.6 150.8 27.9 14.2 -23.5 14 121 A R E -C 23 0A 111 -2,-0.3 9,-0.2 9,-0.2 7,-0.1 -0.992 31.0-119.1-142.9 125.7 27.7 17.2 -25.9 15 122 A S - 0 0 27 7,-2.5 7,-0.1 -2,-0.3 -2,-0.0 -0.518 14.2-158.8 -72.5 133.1 29.7 17.5 -29.0 16 123 A P + 0 0 130 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.389 64.8 90.9 -87.5 1.2 32.0 20.5 -29.1 17 124 A V > - 0 0 45 3,-0.4 3,-1.2 1,-0.1 -2,-0.1 -0.840 68.0-144.2-106.4 138.5 32.3 20.5 -33.0 18 125 A S T 3 S+ 0 0 74 -2,-0.4 47,-0.4 1,-0.2 3,-0.3 0.748 97.2 64.7 -68.2 -23.8 30.1 22.5 -35.3 19 126 A W T 3 S+ 0 0 193 1,-0.3 -1,-0.2 45,-0.1 2,-0.1 0.492 114.1 27.0 -85.8 -3.6 30.2 19.7 -38.0 20 127 A K S < S- 0 0 101 -3,-1.2 2,-0.6 2,-0.1 -3,-0.4 -0.597 73.5-173.7-154.5 91.7 28.4 17.2 -35.8 21 128 A Q + 0 0 32 -3,-0.3 40,-2.2 40,-0.2 2,-0.3 -0.788 28.2 132.3 -94.3 118.6 26.1 18.7 -33.2 22 129 A E E - D 0 60A 37 -2,-0.6 -7,-2.5 38,-0.2 2,-0.3 -0.981 40.0-143.2-160.0 160.8 24.7 16.1 -30.9 23 130 A L E -CD 14 59A 0 36,-2.1 36,-3.0 -2,-0.3 2,-0.5 -0.952 12.0-142.2-130.3 150.0 24.0 15.1 -27.3 24 131 A T E -CD 13 58A 11 -11,-2.6 -12,-3.0 -2,-0.3 -11,-1.5 -0.974 16.7-157.1-112.0 131.8 24.1 11.8 -25.5 25 132 A L E -CD 11 57A 0 32,-2.9 32,-1.6 -2,-0.5 -14,-0.2 -0.786 22.3-124.0-105.9 150.5 21.5 11.0 -22.9 26 133 A D S S+ 0 0 53 -16,-2.0 2,-0.3 -2,-0.3 30,-0.1 0.020 86.7 66.7 -87.7 32.2 21.8 8.6 -20.0 27 134 A A + 0 0 4 -17,-0.1 29,-0.2 30,-0.1 28,-0.2 -0.993 54.4 147.3-138.1 143.7 18.7 6.5 -20.9 28 135 A G > > - 0 0 0 26,-0.6 5,-2.2 -2,-0.3 3,-1.7 -0.329 60.6 -23.3-139.4-122.6 17.9 4.2 -23.7 29 136 A R G > 5S+ 0 0 114 24,-2.5 3,-1.7 27,-0.4 25,-0.2 0.846 122.2 62.4 -61.0 -34.5 16.0 1.2 -24.8 30 137 A S G 3 5S+ 0 0 60 24,-2.5 -1,-0.3 1,-0.3 25,-0.1 0.717 112.7 39.5 -61.6 -21.1 16.0 -0.4 -21.3 31 138 A K G < 5S- 0 0 137 -3,-1.7 -1,-0.3 23,-0.3 -2,-0.2 0.254 132.5 -87.4-112.0 10.6 13.9 2.6 -20.2 32 139 A G T < 5 + 0 0 40 -3,-1.7 -3,-0.2 1,-0.3 -2,-0.1 0.501 67.9 157.2 103.0 6.5 11.8 2.9 -23.4 33 140 A A < - 0 0 5 -5,-2.2 2,-0.3 21,-0.1 -1,-0.3 -0.403 22.0-169.5 -62.0 139.5 13.8 5.1 -25.8 34 141 A S > - 0 0 17 17,-0.0 3,-1.5 -2,-0.0 15,-0.1 -0.929 35.3-117.5-134.0 160.6 12.7 4.4 -29.4 35 142 A E T 3 S+ 0 0 99 -2,-0.3 14,-0.1 1,-0.3 -2,-0.0 0.629 108.7 63.3 -75.6 -13.5 13.9 5.3 -32.8 36 143 A N T 3 S+ 0 0 30 128,-0.1 -1,-0.3 85,-0.1 128,-0.2 0.387 83.4 119.9 -86.5 3.1 10.7 7.3 -33.7 37 144 A M < - 0 0 2 -3,-1.5 12,-2.6 126,-0.1 126,-0.2 -0.473 48.2-158.3 -87.4 143.9 11.4 9.8 -31.0 38 145 A L E -EF 48 162A 0 124,-2.7 124,-2.6 10,-0.2 2,-0.4 -0.582 19.9-126.7 -99.1 166.2 12.0 13.5 -31.1 39 146 A A E -EF 47 161A 0 8,-2.4 7,-3.1 122,-0.2 8,-1.5 -0.980 23.7-171.5-127.3 131.6 13.8 15.5 -28.5 40 147 A I E +EF 45 160A 29 120,-2.7 120,-2.4 -2,-0.4 2,-0.3 -0.894 11.1 171.4-124.4 150.1 12.6 18.6 -26.6 41 148 A A E > S+E 44 0A 7 3,-2.2 3,-2.1 -2,-0.3 118,-0.1 -0.971 73.3 8.7-149.8 146.8 13.9 21.2 -24.3 42 149 A N T 3 S- 0 0 123 -2,-0.3 3,-0.1 1,-0.3 117,-0.0 0.842 131.3 -57.9 54.5 35.6 12.4 24.4 -23.0 43 150 A G T 3 S+ 0 0 55 1,-0.2 2,-0.3 108,-0.0 -1,-0.3 0.350 118.4 86.2 80.2 -4.8 9.0 23.5 -24.6 44 151 A G E < S-E 41 0A 1 -3,-2.1 -3,-2.2 108,-0.1 2,-0.2 -0.819 84.9 -83.2-132.2 166.6 10.4 23.2 -28.1 45 152 A L E +E 40 0A 0 82,-3.1 106,-0.3 -2,-0.3 -5,-0.2 -0.449 40.7 163.7 -68.7 130.0 12.0 20.8 -30.6 46 153 A I E - 0 0 6 -7,-3.1 16,-1.8 1,-0.3 2,-0.3 0.535 59.1 -38.5-121.1 -9.8 15.8 20.5 -30.3 47 154 A G E -EG 39 61A 0 -8,-1.5 -8,-2.4 14,-0.3 -1,-0.3 -0.986 52.7 -95.8 172.8-172.4 16.6 17.4 -32.2 48 155 A S E -EG 38 60A 0 12,-2.0 12,-3.0 -2,-0.3 2,-0.3 -0.949 41.9 -99.3-133.3 147.2 15.8 13.8 -33.3 49 156 A V E + G 0 59A 6 -12,-2.6 10,-0.3 -2,-0.3 3,-0.1 -0.552 38.0 174.6 -67.3 128.7 17.0 10.5 -31.9 50 157 A S E + 0 0 60 8,-2.9 2,-0.3 1,-0.4 9,-0.2 0.675 65.6 12.3-108.1 -24.0 19.7 9.2 -34.1 51 158 A K E - G 0 58A 108 7,-1.4 7,-2.6 -17,-0.1 2,-0.5 -0.950 57.5-157.1-152.9 135.7 20.8 6.0 -32.2 52 159 A V E - G 0 57A 3 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.966 16.1-180.0-108.3 121.6 19.3 4.1 -29.3 53 160 A E - 0 0 74 3,-3.0 -24,-2.5 -2,-0.5 -23,-0.2 -0.563 47.0 -94.3-103.8 177.3 21.6 1.9 -27.2 54 161 A E S S+ 0 0 103 -26,-0.2 -24,-2.5 -2,-0.2 -26,-0.6 0.923 120.3 11.0 -61.5 -40.0 20.6 -0.2 -24.3 55 162 A N S S+ 0 0 104 -28,-0.2 2,-0.3 -27,-0.2 -1,-0.2 0.302 127.2 44.1-124.7 9.8 21.4 2.5 -21.7 56 163 A S - 0 0 33 -29,-0.2 -3,-3.0 -30,-0.1 -27,-0.4 -0.966 57.3-153.5-149.4 163.6 22.0 5.7 -23.7 57 164 A T E -DG 25 52A 0 -32,-1.6 -32,-2.9 -2,-0.3 2,-0.5 -0.999 11.2-142.2-141.8 134.9 20.5 7.6 -26.6 58 165 A I E -DG 24 51A 38 -7,-2.6 -8,-2.9 -2,-0.3 -7,-1.4 -0.874 15.1-158.1-100.4 133.5 22.2 10.0 -29.1 59 166 A V E -DG 23 49A 0 -36,-3.0 -36,-2.1 -2,-0.5 2,-0.6 -0.955 8.9-143.5-113.4 124.2 20.2 13.0 -30.2 60 167 A N E -DG 22 48A 24 -12,-3.0 -12,-2.0 -2,-0.5 -38,-0.2 -0.800 26.4-131.4 -86.6 120.8 21.0 14.8 -33.5 61 168 A L E > - G 0 47A 12 -40,-2.2 3,-1.2 -2,-0.6 -14,-0.3 -0.368 8.7-124.7 -77.3 158.7 20.5 18.5 -33.0 62 169 A L T 3 S+ 0 0 2 -16,-1.8 -15,-0.1 1,-0.2 -1,-0.1 0.602 101.2 74.3 -74.0 -11.7 18.6 20.8 -35.3 63 170 A T T 3 + 0 0 31 -17,-0.3 -1,-0.2 33,-0.1 2,-0.2 0.376 66.1 122.3 -88.2 7.3 21.6 23.1 -35.8 64 171 A N < - 0 0 9 -3,-1.2 25,-0.3 -43,-0.2 -45,-0.1 -0.457 68.0-129.4 -69.0 137.0 23.5 20.7 -38.0 65 172 A T S S+ 0 0 74 -47,-0.4 24,-1.5 23,-0.2 2,-0.4 0.916 96.1 28.7 -52.0 -52.0 24.3 22.2 -41.4 66 173 A E B S-N 88 0B 162 22,-0.2 2,-0.4 24,-0.0 22,-0.3 -0.932 72.5-166.4-114.3 138.9 22.9 19.2 -43.3 67 174 A N + 0 0 12 20,-2.1 3,-0.4 -2,-0.4 4,-0.1 -0.965 13.6 177.1-130.8 114.8 20.1 17.1 -41.8 68 175 A A + 0 0 79 -2,-0.4 -1,-0.1 1,-0.2 19,-0.1 0.341 59.2 95.6 -94.3 3.7 19.2 13.7 -43.3 69 176 A D S S- 0 0 46 1,-0.1 52,-0.2 2,-0.0 51,-0.2 0.541 77.9-139.6 -85.2 -5.2 16.5 12.8 -40.8 70 177 A K - 0 0 144 16,-0.4 2,-0.5 -3,-0.4 51,-0.3 0.885 26.4-170.1 53.9 46.9 13.5 14.0 -42.9 71 178 A I - 0 0 0 15,-0.4 15,-2.3 49,-0.1 2,-0.2 -0.549 18.9-127.5 -73.3 119.7 11.8 15.4 -39.9 72 179 A S E +O 85 0B 4 46,-0.6 44,-2.0 -2,-0.5 45,-0.6 -0.512 34.3 173.8 -70.5 132.8 8.2 16.4 -40.8 73 180 A V E -OP 84 115B 0 11,-2.4 11,-2.5 42,-0.3 2,-0.3 -0.899 16.3-152.3-132.2 163.3 7.1 19.9 -40.0 74 181 A K E -OP 83 114B 33 40,-2.9 40,-2.4 -2,-0.3 2,-0.4 -0.986 3.9-150.4-140.1 149.0 4.1 22.0 -40.7 75 182 A I E -OP 82 113B 1 7,-2.8 7,-2.5 -2,-0.3 2,-0.6 -0.973 12.0-143.1-119.8 129.1 3.6 25.8 -41.1 76 183 A Q E +OP 81 112B 78 36,-2.4 36,-0.6 -2,-0.4 2,-0.5 -0.855 18.8 177.7 -99.0 119.6 0.3 27.5 -40.2 77 184 A H E > -O 80 0B 40 3,-2.9 3,-2.5 -2,-0.6 2,-0.2 -0.912 64.7 -64.6-122.1 99.8 -0.7 30.4 -42.5 78 185 A G T 3 S- 0 0 64 -2,-0.5 -1,-0.0 1,-0.3 0, 0.0 -0.412 119.1 -14.1 54.1-120.1 -4.0 31.6 -41.3 79 186 A S T 3 S+ 0 0 121 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.386 123.5 84.1 -92.0 2.9 -6.5 28.8 -41.9 80 187 A T E < -O 77 0B 67 -3,-2.5 -3,-2.9 2,-0.0 2,-0.4 -0.807 62.1-149.3-110.7 151.6 -4.2 26.7 -44.1 81 188 A T E -O 76 0B 45 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.964 5.7-162.8-117.5 133.5 -1.4 24.3 -43.2 82 189 A I E -O 75 0B 0 -7,-2.5 -7,-2.8 -2,-0.4 2,-0.3 -0.973 10.0-153.5-116.1 125.8 1.7 23.6 -45.3 83 190 A Y E +O 74 0B 68 -2,-0.5 19,-2.2 -9,-0.2 2,-0.2 -0.756 27.7 139.6 -97.5 149.2 3.8 20.5 -44.7 84 191 A G E -O 73 0B 7 -11,-2.5 -11,-2.4 -2,-0.3 2,-0.3 -0.853 40.3-103.1-160.7-166.3 7.5 20.1 -45.4 85 192 A I E -OQ 72 99B 28 14,-2.5 14,-2.3 -2,-0.2 2,-0.3 -0.977 28.3-109.9-133.5 150.7 10.7 18.6 -44.0 86 193 A I E + Q 0 98B 1 -15,-2.3 -16,-0.4 -2,-0.3 -15,-0.4 -0.627 34.5 172.7 -73.9 129.0 13.7 19.9 -42.2 87 194 A I E - 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