==== 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 IMMUNOGLOBULIN 21-MAY-81 1FC2 . COMPND 2 MOLECULE: FRAGMENT B OF PROTEIN A COMPLEX; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR J.DEISENHOFER . 249 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14601.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 68.3 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 . 78 31.3 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 40 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 3 0 0 0 1 0 0 1 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 . 1 3 1 2 4 0 1 1 0 1 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 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 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 1 124 C F 0 0 111 0, 0.0 2,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 145.5 -5.4 33.2 47.5 2 125 C N + 0 0 127 1,-0.5 4,-0.4 0, 0.0 3,-0.2 -0.459 360.0 35.3 140.4 149.4 -5.9 35.6 50.4 3 126 C K S S- 0 0 113 -2,-0.2 -1,-0.5 1,-0.2 3,-0.3 0.155 89.1 -86.9 80.5 176.1 -3.4 38.1 51.9 4 127 C E S > S+ 0 0 127 33,-0.2 4,-3.6 1,-0.2 5,-0.3 0.182 104.0 102.4 -95.7 3.6 -0.7 40.2 50.4 5 128 C Q H > S+ 0 0 19 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.910 90.9 36.5 -49.5 -42.0 1.3 37.0 51.0 6 129 C Q H > S+ 0 0 0 -4,-0.4 4,-3.4 -3,-0.3 -1,-0.2 0.784 111.4 56.9 -85.2 -32.8 0.9 36.7 47.3 7 130 C N H > S+ 0 0 62 -4,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.961 114.9 41.2 -61.4 -40.9 1.1 40.3 46.4 8 131 C A H X S+ 0 0 2 -4,-3.6 4,-2.0 1,-0.2 -2,-0.3 0.783 113.0 54.3 -70.0 -38.8 4.5 40.1 48.2 9 132 C F H X S+ 0 0 0 -4,-1.2 4,-2.0 -5,-0.3 -2,-0.2 0.926 107.1 51.8 -62.5 -45.6 5.2 36.7 46.5 10 133 C Y H X S+ 0 0 33 -4,-3.4 4,-2.2 1,-0.2 -2,-0.2 0.917 111.3 45.1 -55.5 -58.2 4.5 38.2 43.1 11 134 C E H < S+ 0 0 78 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.894 112.6 48.9 -50.4 -59.2 6.9 41.1 43.5 12 135 C I H >< S+ 0 0 0 -4,-2.0 3,-1.0 1,-0.2 -1,-0.2 0.833 111.2 53.2 -60.8 -25.4 9.8 39.1 44.9 13 136 C L H 3< S+ 0 0 15 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.936 111.8 44.6 -73.7 -37.2 9.2 36.7 42.1 14 137 C H T 3< S+ 0 0 100 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.043 78.8 131.5 -96.9 25.1 9.5 39.6 39.6 15 138 C L < - 0 0 23 -3,-1.0 8,-0.1 1,-0.2 -3,-0.0 -0.728 43.2-160.8 -85.1 114.9 12.5 41.1 41.2 16 139 C P S S+ 0 0 105 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 0.750 88.7 31.1 -63.2 -39.0 15.0 41.8 38.3 17 140 C N S S+ 0 0 90 26,-0.3 2,-1.5 -3,-0.1 -2,-0.1 0.399 86.4 108.6-107.1 -0.6 18.0 42.1 40.5 18 141 C L S S- 0 0 2 25,-0.1 2,-0.9 -6,-0.1 5,-0.2 -0.638 70.9-141.3 -81.2 82.8 17.0 39.7 43.3 19 142 C N > - 0 0 95 -2,-1.5 3,-2.2 3,-0.1 2,-0.9 -0.525 27.4 -85.7 -70.0 107.7 19.5 37.0 42.3 20 143 C E T 3> S+ 0 0 129 -2,-0.9 4,-2.8 1,-0.3 5,-0.1 -0.358 124.8 31.1 49.6 -91.6 18.4 33.4 42.6 21 144 C E H 3> S+ 0 0 165 -2,-0.9 4,-2.6 2,-0.2 -1,-0.3 0.920 116.3 60.9 -64.2 -39.5 19.1 32.4 46.1 22 145 C Q H <> S+ 0 0 90 -3,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.908 113.8 37.4 -53.9 -37.7 18.4 36.0 47.1 23 146 C R H > S+ 0 0 34 -5,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.896 111.0 56.1 -79.0 -47.0 15.0 35.5 45.8 24 147 C N H X S+ 0 0 42 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.907 107.2 52.1 -55.6 -42.3 14.3 31.9 46.8 25 148 C G H X S+ 0 0 36 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.912 109.4 47.7 -53.6 -58.6 15.0 32.8 50.4 26 149 C F H X S+ 0 0 49 -4,-1.3 4,-0.6 -5,-0.3 -1,-0.2 0.837 113.0 49.3 -57.5 -38.5 12.5 35.7 50.4 27 150 C I H X S+ 0 0 0 -4,-2.3 4,-0.6 2,-0.2 -1,-0.2 0.845 112.8 46.6 -72.8 -31.7 9.8 33.6 48.8 28 151 C Q H >X S+ 0 0 80 -4,-2.0 3,-1.1 2,-0.2 4,-0.9 0.934 108.0 51.8 -82.6 -36.6 10.2 30.7 51.2 29 152 C S H 3X S+ 0 0 56 -4,-2.6 4,-2.6 1,-0.3 -1,-0.2 0.706 107.5 60.2 -62.1 -22.2 10.3 32.7 54.4 30 153 C L H 3< S+ 0 0 0 -4,-0.6 -1,-0.3 -5,-0.3 -2,-0.2 0.676 104.8 44.9 -87.8 -17.6 7.1 34.1 52.9 31 154 C K H << S+ 0 0 64 -3,-1.1 -1,-0.2 -4,-0.6 -2,-0.2 0.556 114.8 50.5 -85.7 -30.4 5.5 30.7 52.9 32 155 C D H < S+ 0 0 122 -4,-0.9 -2,-0.2 1,-0.2 -3,-0.2 0.908 122.0 24.9 -83.3 -42.4 6.7 30.1 56.4 33 156 C D >X + 0 0 56 -4,-2.6 4,-1.0 -5,-0.1 3,-0.8 -0.576 58.4 179.0-129.0 83.1 5.5 33.2 58.0 34 157 C P T 34 S+ 0 0 31 0, 0.0 2,-0.1 0, 0.0 -4,-0.1 -0.660 82.5 61.2 -69.4 101.5 2.6 35.0 56.4 35 158 C S T 34 S+ 0 0 97 -2,-0.8 -5,-0.0 -5,-0.0 -2,-0.0 -0.599 102.5 50.3 167.6 -62.3 2.5 37.7 59.1 36 159 C Q T X4 S+ 0 0 107 -3,-0.8 3,-1.7 -7,-0.1 2,-0.5 0.678 80.2 122.7 -60.7 -26.3 6.0 38.7 58.1 37 160 C S T 3< + 0 0 11 -4,-1.0 -33,-0.2 1,-0.3 -31,-0.1 -0.252 63.0 58.3 -46.5 86.2 4.6 38.8 54.6 38 161 C A T 3 S+ 0 0 71 -2,-0.5 -1,-0.3 -33,-0.1 -2,-0.1 0.044 72.1 106.8 162.2 -14.2 5.5 42.4 53.9 39 162 C N < + 0 0 60 -3,-1.7 -2,-0.1 -13,-0.1 2,-0.1 0.094 53.3 143.3 -69.3 3.0 9.3 41.9 54.6 40 163 C L + 0 0 62 -13,-0.0 -31,-0.0 -10,-0.0 -13,-0.0 -0.364 22.1 46.0 -65.0 148.9 10.3 42.2 50.8 41 164 C L + 0 0 105 -2,-0.1 -29,-0.0 -18,-0.0 -18,-0.0 0.687 19.4 170.9 103.0 126.5 13.3 43.7 48.8 42 165 C A 0 0 60 1,-0.3 -24,-0.1 0, 0.0 -2,-0.0 0.861 360.0 360.0-105.7 -67.0 17.2 43.9 48.8 43 166 C E 0 0 141 0, 0.0 -1,-0.3 0, 0.0 -26,-0.3 -0.755 360.0 360.0 -90.6 360.0 18.1 45.6 45.5 44 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 45 238 D P 0 0 56 0, 0.0 2,-0.3 0, 0.0 27,-0.2 0.000 360.0 360.0 360.0 156.9 5.4 -0.9 32.7 46 239 D S - 0 0 69 25,-0.2 25,-2.0 2,-0.0 2,-0.7 -0.973 360.0-149.2-145.0 126.5 4.6 2.6 31.5 47 240 D V E -A 70 0A 12 -2,-0.3 23,-0.3 23,-0.2 2,-0.2 -0.842 13.8-176.9-106.4 103.9 5.6 6.0 33.1 48 241 D F E -A 69 0A 119 21,-2.5 21,-1.5 -2,-0.7 2,-0.4 -0.592 9.3-157.7 -89.9 148.3 3.3 9.0 32.7 49 242 D L E -A 68 0A 18 19,-0.2 19,-0.2 -2,-0.2 93,-0.1 -0.985 7.5-164.0-135.4 114.1 4.3 12.3 34.2 50 243 D F E -A 67 0A 97 17,-2.9 17,-1.0 -2,-0.4 93,-0.1 -0.752 14.4-123.5-102.0 150.3 1.8 15.0 35.0 51 244 D P - 0 0 72 0, 0.0 2,-0.2 0, 0.0 15,-0.1 -0.456 34.9 -92.5 -75.2 162.6 2.2 18.8 35.7 52 245 D P - 0 0 10 0, 0.0 14,-0.1 0, 0.0 5,-0.1 -0.490 52.7 -93.1 -63.5 146.4 1.1 20.7 38.7 53 246 D K > - 0 0 97 -2,-0.2 4,-0.8 12,-0.2 3,-0.4 -0.284 34.5-125.4 -62.5 127.9 -2.3 22.3 38.5 54 247 D P H >> S+ 0 0 35 0, 0.0 3,-1.0 0, 0.0 4,-0.8 0.911 110.6 54.5 -52.7 -40.6 -1.9 25.8 37.2 55 248 D K H 3> S+ 0 0 44 1,-0.2 4,-1.5 129,-0.2 3,-0.4 0.844 107.0 53.8 -55.0 -38.3 -3.8 27.3 40.1 56 249 D D H 34 S+ 0 0 22 -3,-0.4 -1,-0.2 1,-0.2 61,-0.1 0.577 111.0 42.9 -80.1 -14.0 -1.3 25.5 42.4 57 250 D T H << S+ 0 0 5 -3,-1.0 -1,-0.2 -4,-0.8 -2,-0.2 0.451 115.3 51.9-103.9 -11.1 1.8 26.9 40.8 58 251 D L H < S+ 0 0 5 -4,-0.8 2,-0.4 -3,-0.4 -2,-0.2 0.695 100.7 64.5 -92.4 -36.3 0.2 30.3 40.6 59 252 D M >< - 0 0 1 -4,-1.5 3,-1.2 -5,-0.1 -1,-0.1 -0.877 62.6-156.7-107.5 119.3 -0.9 30.7 44.2 60 253 D I T 3 S+ 0 0 6 -2,-0.4 -1,-0.1 1,-0.3 57,-0.1 0.765 98.1 63.4 -71.6 -15.7 1.8 30.9 47.0 61 254 D S T 3 S+ 0 0 55 -59,-0.1 -1,-0.3 2,-0.0 2,-0.2 0.527 101.8 65.2 -76.9 -14.2 -0.9 29.7 49.3 62 255 D R S < S- 0 0 78 -3,-1.2 -6,-0.0 -7,-0.2 0, 0.0 -0.572 79.8-128.0-105.1 173.8 -1.0 26.5 47.3 63 256 D T - 0 0 87 -2,-0.2 2,-0.2 53,-0.1 -6,-0.2 -0.936 16.0-144.0-134.0 113.8 1.5 23.7 46.7 64 257 D P - 0 0 1 0, 0.0 51,-2.4 0, 0.0 2,-0.4 -0.478 17.9-170.7 -71.5 135.6 2.5 22.5 43.2 65 258 D E E - B 0 114A 89 49,-0.3 2,-0.6 -2,-0.2 49,-0.3 -0.994 19.9-149.1-134.4 132.5 3.3 18.8 42.6 66 259 D V E - B 0 113A 0 47,-3.7 47,-2.7 -2,-0.4 2,-0.6 -0.845 25.8-155.0 -98.8 104.9 4.8 16.9 39.6 67 260 D T E -AB 50 112A 30 -17,-1.0 -17,-2.9 -2,-0.6 2,-0.9 -0.844 10.1-160.5 -97.8 117.1 3.2 13.4 39.7 68 261 D a E -AB 49 111A 0 43,-3.2 43,-1.7 -2,-0.6 2,-0.8 -0.832 13.1-171.4 -99.1 96.5 4.9 10.4 38.1 69 262 D V E +AB 48 110A 11 -21,-1.5 -21,-2.5 -2,-0.9 2,-0.5 -0.831 6.0 179.9 -98.0 106.8 2.3 7.8 37.5 70 263 D V E -AB 47 109A 0 39,-2.0 39,-1.8 -2,-0.8 2,-0.6 -0.852 10.9-160.7 -98.2 126.6 3.6 4.4 36.4 71 264 D V E + B 0 108A 65 -25,-2.0 37,-0.2 -2,-0.5 2,-0.2 -0.896 68.1 17.8-115.8 105.6 1.0 1.6 35.7 72 265 D D E + B 0 107A 57 35,-2.0 2,-2.8 -2,-0.6 35,-1.5 -0.721 48.4 154.2 154.0 -95.5 2.6 -2.0 35.8 73 266 D V - 0 0 4 -2,-0.2 61,-0.2 33,-0.1 6,-0.1 -0.267 52.8-137.7 68.4 -47.4 6.0 -2.6 37.5 74 267 D S - 0 0 35 -2,-2.8 2,-0.1 33,-0.2 32,-0.1 0.378 12.3 -78.8 84.1 165.1 5.0 -6.2 38.2 75 268 D H S S+ 0 0 129 1,-0.2 2,-0.9 2,-0.1 32,-0.0 -0.359 114.1 33.8 -91.4 158.5 5.4 -8.7 41.0 76 269 D E S S+ 0 0 191 -2,-0.1 -1,-0.2 1,-0.1 3,-0.1 -0.175 127.3 49.3 74.4 -27.9 8.7 -10.4 41.7 77 270 D D + 0 0 38 -2,-0.9 57,-0.2 1,-0.1 56,-0.2 -0.355 63.6 133.5-124.2 50.8 10.1 -7.1 40.4 78 271 D P + 0 0 61 0, 0.0 2,-2.2 0, 0.0 -4,-0.1 0.365 39.8 112.6 -71.4 -5.9 8.2 -4.3 42.4 79 272 D Q + 0 0 157 -6,-0.1 2,-1.0 -3,-0.1 53,-0.8 -0.464 38.6 164.2 -81.0 66.8 11.5 -2.6 43.1 80 273 D V - 0 0 21 -2,-2.2 2,-0.9 51,-0.2 -1,-0.0 -0.758 24.7-155.2 -85.9 98.6 11.0 0.5 41.0 81 274 D K - 0 0 137 -2,-1.0 50,-1.2 2,-0.0 2,-0.2 -0.713 12.4-146.5 -77.7 105.3 13.6 3.1 42.1 82 275 D F E -D 130 0B 28 -2,-0.9 2,-0.4 48,-0.2 48,-0.2 -0.518 11.3-161.3 -71.7 139.6 12.1 6.5 41.3 83 276 D N E -D 129 0B 8 46,-1.7 46,-2.2 -2,-0.2 2,-0.5 -1.000 3.2-165.2-129.6 118.8 14.7 9.1 40.2 84 277 D W E +D 128 0B 3 -2,-0.4 7,-2.4 8,-0.3 2,-0.4 -0.968 8.1 178.8-117.6 118.8 13.8 12.7 40.3 85 278 D Y E -DE 127 90B 39 42,-1.9 42,-2.5 -2,-0.5 2,-0.5 -0.912 13.8-159.8-121.9 142.5 15.9 15.4 38.6 86 279 D V E > S-DE 126 89B 19 3,-3.0 3,-1.6 -2,-0.4 40,-0.2 -0.997 74.5 -39.1-133.6 112.4 15.3 19.1 38.5 87 280 D D T 3 S- 0 0 93 38,-1.9 40,-0.1 -2,-0.5 -2,-0.0 -0.453 129.2 -30.2 56.2-115.9 17.1 20.9 35.7 88 281 D G T 3 S+ 0 0 66 -2,-0.2 -1,-0.3 -3,-0.1 2,-0.2 0.785 120.1 90.7 -83.3 -40.5 20.2 18.8 35.9 89 282 D V E < S-E 86 0B 105 -3,-1.6 -3,-3.0 -4,-0.1 2,-0.1 -0.532 70.7-125.7 -79.3 137.9 20.4 18.0 39.6 90 283 D Q E -E 85 0B 86 -5,-0.3 -5,-0.2 -2,-0.2 3,-0.1 -0.386 15.1-158.8 -75.7 138.5 18.9 14.9 41.5 91 284 D V - 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