==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-JUN-12 4AZ6 . COMPND 2 MOLECULE: BETA-N-ACETYLHEXOSAMINIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR B.PLUVINAGE,K.A.STUBBS,D.J.VOCADLO,A.B.BORASTON . 435 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18744.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 307 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 3.9 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 31 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 147 33.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 1 1 0 1 0 3 0 0 1 2 2 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 2 1 1 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 . 4 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 0 0 0 0 0 0 1 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 1 179 A S > 0 0 94 0, 0.0 4,-2.0 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 52.1 33.9 45.8 3.1 2 180 A H H > + 0 0 55 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.874 360.0 54.0 -51.6 -43.0 31.7 48.4 4.9 3 181 A N H > S+ 0 0 118 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.895 107.3 49.3 -64.3 -38.8 28.9 47.7 2.3 4 182 A E H 4 S+ 0 0 134 -3,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.874 112.9 48.7 -66.2 -34.8 28.9 44.0 2.9 5 183 A K H >< S+ 0 0 45 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.951 111.9 46.5 -70.0 -48.6 28.7 44.6 6.7 6 184 A L H 3< S+ 0 0 29 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.783 104.7 63.2 -66.0 -25.1 25.8 47.1 6.5 7 185 A A T 3< S+ 0 0 83 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.633 84.8 99.2 -72.9 -15.9 24.0 44.8 4.1 8 186 A K S < S- 0 0 55 -3,-1.4 2,-0.3 -4,-0.4 325,-0.3 -0.303 83.3-106.3 -67.4 156.0 23.7 42.1 6.8 9 187 A K E -a 333 0A 42 323,-2.6 325,-2.1 30,-0.1 2,-0.4 -0.643 28.2-164.3 -76.5 139.9 20.6 41.7 8.9 10 188 A K E -a 334 0A 3 -2,-0.3 29,-3.0 323,-0.2 30,-1.7 -0.990 20.0-176.2-127.8 118.2 20.8 42.9 12.5 11 189 A I E -ab 335 40A 1 323,-2.4 325,-2.3 -2,-0.4 2,-0.5 -0.923 26.9-155.2-127.7 138.9 17.9 41.5 14.5 12 190 A V E -ab 336 41A 0 28,-1.8 30,-3.0 -2,-0.4 2,-0.4 -0.966 20.5-152.3-108.6 129.5 16.5 41.8 18.0 13 191 A S E -ab 337 42A 0 323,-2.8 325,-2.6 -2,-0.5 2,-0.4 -0.876 9.6-169.6-105.4 134.4 14.5 38.7 19.1 14 192 A I E -ab 338 43A 2 28,-2.6 30,-2.3 -2,-0.4 2,-1.6 -0.990 21.5-136.2-126.6 124.2 11.7 39.0 21.6 15 193 A D E > + b 0 44A 2 323,-1.5 4,-0.7 -2,-0.4 30,-0.1 -0.610 39.7 154.6 -80.3 84.4 9.9 36.0 23.3 16 194 A A T 4 + 0 0 5 -2,-1.6 5,-0.2 28,-1.3 35,-0.2 -0.002 62.4 74.4 -98.2 24.8 6.3 37.1 23.1 17 195 A G T 4 S+ 0 0 0 29,-0.1 -1,-0.1 33,-0.1 28,-0.1 0.795 103.2 32.2 -93.5 -51.8 5.3 33.5 23.2 18 196 A R T 4 S+ 0 0 19 1,-0.1 2,-0.4 30,-0.1 -2,-0.1 0.864 130.2 32.7 -69.4 -34.8 5.9 32.8 26.8 19 197 A K S < S- 0 0 7 -4,-0.7 2,-0.3 30,-0.1 -1,-0.1 -0.952 84.1-111.6-130.8 143.3 5.0 36.3 27.9 20 198 A Y - 0 0 31 -2,-0.4 2,-0.4 68,-0.3 -3,-0.1 -0.553 27.8-174.4 -76.3 132.7 2.6 39.0 26.7 21 199 A F - 0 0 6 -2,-0.3 -5,-0.0 -5,-0.2 -2,-0.0 -0.995 20.7-132.1-120.4 133.2 3.9 42.2 25.0 22 200 A S > - 0 0 20 -2,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.388 23.2-110.6 -78.8 161.5 1.5 44.9 24.1 23 201 A P H > S+ 0 0 12 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.913 120.9 53.5 -54.9 -40.2 1.5 46.7 20.8 24 202 A E H > S+ 0 0 142 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.917 109.4 47.4 -61.6 -43.5 2.7 49.8 22.5 25 203 A Q H > S+ 0 0 58 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.905 112.8 49.2 -63.7 -40.6 5.7 47.9 24.0 26 204 A L H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.874 108.4 53.1 -70.1 -37.2 6.5 46.3 20.7 27 205 A K H X S+ 0 0 52 -4,-2.5 4,-2.5 -5,-0.2 -1,-0.2 0.900 107.3 52.5 -61.9 -38.6 6.4 49.7 18.9 28 206 A E H X S+ 0 0 74 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.894 109.3 49.0 -63.8 -40.3 8.8 51.1 21.5 29 207 A I H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.923 110.9 50.6 -64.9 -43.6 11.2 48.1 20.7 30 208 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.915 108.6 52.6 -58.5 -43.4 10.8 48.8 17.0 31 209 A D H X S+ 0 0 54 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.925 112.3 44.4 -60.0 -44.3 11.7 52.5 17.6 32 210 A K H X S+ 0 0 67 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.900 110.6 55.0 -68.4 -39.7 14.8 51.6 19.5 33 211 A A H X>S+ 0 0 0 -4,-2.8 5,-2.7 2,-0.2 4,-0.7 0.946 111.0 45.4 -56.9 -48.9 15.8 49.0 16.9 34 212 A K H ><5S+ 0 0 75 -4,-2.7 3,-1.2 1,-0.2 -2,-0.2 0.957 112.6 50.6 -60.4 -48.1 15.5 51.6 14.2 35 213 A H H 3<5S+ 0 0 86 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.882 111.4 47.5 -56.8 -43.7 17.5 54.2 16.2 36 214 A Y H 3<5S- 0 0 14 -4,-2.6 -1,-0.3 -5,-0.1 -2,-0.2 0.473 122.0-103.1 -82.3 -4.2 20.3 51.7 16.9 37 215 A G T <<5 + 0 0 2 -3,-1.2 331,-1.6 -4,-0.7 -3,-0.2 0.661 67.5 148.5 94.5 19.2 20.6 50.6 13.3 38 216 A Y < - 0 0 8 -5,-2.7 -1,-0.2 -6,-0.2 -27,-0.2 -0.332 37.0-154.0 -73.1 167.6 18.9 47.2 13.3 39 217 A T + 0 0 39 -29,-3.0 70,-2.5 1,-0.3 2,-0.3 0.626 66.5 26.1-113.2 -22.8 17.0 45.8 10.3 40 218 A D E -bc 11 109A 4 -30,-1.7 -28,-1.8 68,-0.3 2,-0.5 -0.994 52.4-141.4-150.1 149.9 14.4 43.4 11.9 41 219 A L E -bc 12 110A 0 68,-2.7 70,-2.7 -2,-0.3 2,-0.7 -0.968 18.6-155.7-105.2 122.9 12.4 42.4 14.9 42 220 A H E -bc 13 111A 0 -30,-3.0 -28,-2.6 -2,-0.5 2,-0.7 -0.913 17.1-170.5-100.3 107.0 12.2 38.7 15.4 43 221 A L E -bc 14 112A 0 68,-2.0 70,-1.6 -2,-0.7 2,-0.5 -0.883 12.9-154.5-109.5 106.5 8.9 38.2 17.3 44 222 A L E +bc 15 113A 0 -30,-2.3 -28,-1.3 -2,-0.7 3,-0.2 -0.700 23.9 163.6 -74.9 125.7 8.2 34.8 18.7 45 223 A V E S+ 0 0 1 68,-2.6 6,-2.8 -2,-0.5 2,-0.5 0.577 71.6 46.7-114.4 -23.8 4.4 34.5 19.1 46 224 A G E +Dc 50 114A 3 67,-2.3 69,-2.3 4,-0.2 -1,-0.3 -0.968 69.5 125.2-115.4 107.8 4.3 30.7 19.5 47 225 A N S S- 0 0 1 2,-2.9 2,-2.0 -2,-0.5 73,-0.2 -0.608 98.2 -42.8-166.2 92.2 7.0 29.6 22.0 48 226 A D S S+ 0 0 6 71,-2.7 74,-2.9 -2,-0.2 75,-0.3 -0.559 141.7 49.8 70.0 -73.3 5.4 27.5 24.8 49 227 A G S S- 0 0 1 -2,-2.0 -2,-2.9 72,-0.2 2,-0.4 -0.421 82.5-140.1 -76.4 163.1 2.6 30.0 24.9 50 228 A L B +D 46 0A 1 25,-0.3 -4,-0.2 -4,-0.2 29,-0.2 -0.977 26.4 169.5-127.2 114.3 0.7 31.0 21.7 51 229 A R + 0 0 3 -6,-2.8 40,-2.4 -2,-0.4 2,-0.3 -0.233 45.8 80.5-129.6 42.0 -0.1 34.7 21.8 52 230 A F E -k 91 0B 1 38,-0.2 2,-0.5 -7,-0.1 40,-0.2 -0.921 52.6-168.9-149.9 120.2 -1.3 35.7 18.3 53 231 A M E -k 92 0B 8 38,-2.8 40,-0.7 -2,-0.3 2,-0.1 -0.952 11.2-146.1-116.3 121.5 -4.9 35.1 17.1 54 232 A L - 0 0 6 -2,-0.5 3,-0.2 38,-0.2 112,-0.0 -0.394 27.6-115.8 -71.6 160.2 -6.0 35.5 13.5 55 233 A D S S+ 0 0 92 1,-0.3 2,-0.6 -2,-0.1 -1,-0.1 0.906 112.3 39.7 -63.9 -41.1 -9.6 36.7 12.8 56 234 A D + 0 0 78 1,-0.1 -1,-0.3 109,-0.1 -2,-0.1 -0.949 64.4 164.6-110.4 108.9 -10.3 33.3 11.2 57 235 A M + 0 0 0 -2,-0.6 -1,-0.1 -3,-0.2 9,-0.1 0.130 25.3 138.8-107.0 16.5 -8.7 30.5 13.2 58 236 A S - 0 0 26 13,-0.1 2,-0.5 7,-0.1 9,-0.2 -0.387 37.7-157.0 -62.9 139.7 -10.8 27.7 11.6 59 237 A I E -L 66 0C 2 7,-2.0 7,-3.0 2,-0.1 2,-0.7 -0.979 10.1-155.1-128.2 123.3 -8.5 24.7 10.9 60 238 A T E +L 65 0C 102 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.875 44.8 116.0-100.6 116.1 -9.2 22.0 8.4 61 239 A A E > +L 64 0C 12 3,-1.6 3,-1.3 -2,-0.7 -2,-0.1 -0.957 53.9 37.4-165.1 161.5 -7.5 18.7 9.3 62 240 A N T 3 S- 0 0 40 -2,-0.3 3,-0.1 1,-0.3 92,-0.1 0.814 127.9 -59.4 59.1 33.4 -8.4 15.2 10.3 63 241 A G T 3 S+ 0 0 88 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.635 123.0 62.5 73.3 17.9 -11.3 15.0 7.9 64 242 A K E < S-L 61 0C 108 -3,-1.3 -3,-1.6 -5,-0.1 2,-0.4 -0.855 79.9-107.9-153.3 178.0 -13.1 17.9 9.5 65 243 A T E -L 60 0C 80 -2,-0.3 2,-0.6 -5,-0.2 -5,-0.2 -0.996 21.9-143.1-119.1 131.7 -12.9 21.6 10.2 66 244 A Y E -L 59 0C 24 -7,-3.0 -7,-2.0 -2,-0.4 5,-0.1 -0.867 36.2-110.6 -89.1 124.2 -12.4 22.8 13.8 67 245 A A > - 0 0 47 -2,-0.6 4,-2.7 -9,-0.2 3,-0.3 -0.216 16.3-124.0 -64.1 142.4 -14.5 26.0 14.2 68 246 A S H > S+ 0 0 22 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.908 110.9 49.2 -50.7 -49.7 -12.7 29.3 14.5 69 247 A D H > S+ 0 0 96 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.862 112.7 48.4 -66.7 -32.0 -14.3 30.2 17.8 70 248 A D H > S+ 0 0 76 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.903 111.3 49.2 -70.0 -41.9 -13.5 26.8 19.2 71 249 A V H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.923 112.1 49.8 -62.8 -41.5 -9.9 27.0 18.1 72 250 A K H X S+ 0 0 46 -4,-2.8 4,-2.7 -5,-0.2 5,-0.3 0.937 112.5 46.0 -62.3 -47.2 -9.7 30.5 19.6 73 251 A R H X S+ 0 0 147 -4,-2.1 4,-2.4 -5,-0.2 5,-0.2 0.919 113.4 50.9 -59.5 -42.7 -11.1 29.3 22.9 74 252 A A H X S+ 0 0 3 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.900 113.8 42.8 -63.0 -43.8 -8.8 26.3 22.8 75 253 A I H X S+ 0 0 2 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.911 113.4 50.6 -71.5 -45.1 -5.7 28.4 22.2 76 254 A E H X S+ 0 0 71 -4,-2.7 4,-2.3 -5,-0.2 -2,-0.2 0.952 116.9 42.0 -57.6 -47.2 -6.6 31.2 24.8 77 255 A K H X S+ 0 0 112 -4,-2.4 4,-2.2 -5,-0.3 -2,-0.2 0.906 113.7 51.5 -63.3 -45.9 -7.2 28.5 27.4 78 256 A G H X S+ 0 0 0 -4,-2.4 4,-1.1 -5,-0.2 -1,-0.2 0.850 110.7 48.6 -63.5 -37.8 -4.1 26.5 26.4 79 257 A T H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 3,-0.4 0.915 109.9 52.4 -66.7 -44.1 -1.9 29.5 26.6 80 258 A N H < S+ 0 0 48 -4,-2.3 4,-0.3 -5,-0.3 -2,-0.2 0.856 103.7 56.9 -61.9 -34.2 -3.3 30.4 30.0 81 259 A D H < S+ 0 0 120 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.851 110.9 44.4 -64.7 -32.0 -2.6 26.9 31.3 82 260 A Y H < S- 0 0 51 -4,-1.1 2,-0.3 -3,-0.4 -2,-0.2 0.961 143.8 -22.3 -70.6 -55.6 1.0 27.5 30.4 83 261 A Y < - 0 0 49 -4,-2.9 2,-1.2 -5,-0.1 -1,-0.2 -0.824 54.6-148.3-160.2 117.1 1.0 31.0 31.9 84 262 A N - 0 0 101 -4,-0.3 -4,-0.1 -2,-0.3 5,-0.1 -0.753 26.6-155.9 -89.5 92.7 -2.0 33.3 32.6 85 263 A D > - 0 0 5 -2,-1.2 3,-1.4 3,-0.3 259,-0.0 -0.598 12.8-150.1 -76.8 121.2 -0.3 36.6 32.1 86 264 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.745 94.9 61.1 -63.3 -19.7 -2.1 39.5 33.9 87 265 A N T 3 S- 0 0 103 1,-0.3 2,-0.2 -67,-0.1 -2,-0.0 0.713 122.2 -54.2 -78.2 -20.1 -0.9 41.9 31.2 88 266 A G < - 0 0 23 -3,-1.4 -3,-0.3 1,-0.1 -1,-0.3 -0.860 32.9-128.1 158.3 165.2 -2.7 40.1 28.3 89 267 A N S S- 0 0 26 1,-0.4 2,-0.3 -2,-0.2 -1,-0.1 0.809 76.0 -12.5-107.8 -50.3 -3.2 36.9 26.5 90 268 A H - 0 0 40 -70,-0.1 -1,-0.4 -37,-0.0 2,-0.3 -0.989 56.2-109.8-151.6 157.1 -2.7 37.5 22.7 91 269 A L E -k 52 0B 6 -40,-2.4 -38,-2.8 -2,-0.3 2,-0.2 -0.664 38.6-132.3 -79.0 143.2 -2.2 40.0 20.0 92 270 A T E > -k 53 0B 49 -2,-0.3 4,-2.3 -40,-0.2 5,-0.2 -0.478 22.5-106.7 -89.3 169.6 -5.1 40.3 17.5 93 271 A E H > S+ 0 0 47 -40,-0.7 4,-2.8 1,-0.2 5,-0.2 0.911 120.7 51.9 -62.7 -45.1 -4.8 40.3 13.7 94 272 A S H > S+ 0 0 84 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.918 110.7 48.8 -57.1 -42.6 -5.6 44.0 13.5 95 273 A Q H > S+ 0 0 66 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.911 112.7 47.1 -66.1 -40.8 -2.8 44.7 16.0 96 274 A M H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.918 111.4 50.6 -67.2 -41.5 -0.3 42.5 14.2 97 275 A T H X S+ 0 0 44 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.932 113.3 46.1 -62.8 -44.9 -1.1 44.1 10.8 98 276 A D H X S+ 0 0 74 -4,-2.3 4,-2.7 -5,-0.2 -1,-0.2 0.899 112.3 51.1 -61.8 -42.0 -0.7 47.5 12.3 99 277 A L H X S+ 0 0 2 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.934 110.5 48.0 -63.7 -44.1 2.6 46.5 14.0 100 278 A I H X S+ 0 0 8 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.915 114.0 47.4 -63.3 -41.9 4.1 45.1 10.8 101 279 A N H X S+ 0 0 77 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.898 110.3 51.9 -64.2 -42.6 3.0 48.3 8.9 102 280 A Y H X S+ 0 0 69 -4,-2.7 4,-0.8 2,-0.2 -2,-0.2 0.923 113.5 45.1 -58.5 -47.7 4.5 50.5 11.7 103 281 A A H ><>S+ 0 0 0 -4,-2.6 5,-2.6 1,-0.2 3,-1.1 0.940 110.6 53.5 -63.1 -45.5 7.8 48.6 11.4 104 282 A K H ><5S+ 0 0 150 -4,-2.8 3,-2.0 1,-0.3 -2,-0.2 0.886 102.7 57.1 -57.7 -41.3 7.8 48.7 7.6 105 283 A D H 3<5S+ 0 0 137 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.746 109.9 46.6 -66.6 -21.1 7.4 52.5 7.6 106 284 A K T <<5S- 0 0 61 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.331 122.4-105.1 -98.6 7.9 10.5 52.7 9.6 107 285 A G T < 5S+ 0 0 55 -3,-2.0 2,-0.5 1,-0.3 -3,-0.2 0.768 79.5 129.9 74.1 28.8 12.5 50.2 7.5 108 286 A I < - 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0 0 10 41,-2.4 2,-0.6 -332,-0.1 43,-0.2 -0.232 30.1-106.3 -69.7 169.6 23.8 55.3 11.5 370 548 A D + 0 0 22 41,-0.1 4,-0.1 1,-0.1 3,-0.1 -0.915 39.1 167.9-105.7 117.1 21.0 57.5 12.7 371 549 A Y > + 0 0 47 -2,-0.6 4,-2.3 1,-0.1 5,-0.2 0.365 52.2 96.3-105.4 0.6 19.9 60.2 10.4 372 550 A E H > S+ 0 0 116 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.870 85.0 48.0 -68.2 -35.4 16.7 61.3 12.1 373 551 A S H > S+ 0 0 73 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.838 110.7 53.7 -70.5 -30.0 18.2 64.2 14.0 374 552 A A H > S+ 0 0 2 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.928 109.9 46.6 -65.9 -44.9 19.9 65.4 10.8 375 553 A E H X S+ 0 0 100 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.913 113.3 49.4 -64.0 -40.8 16.5 65.4 9.0 376 554 A Q H X S+ 0 0 92 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.910 108.2 53.5 -63.0 -42.5 15.0 67.2 11.9 377 555 A A H >< S+ 0 0 7 -4,-2.3 3,-0.5 1,-0.2 4,-0.4 0.906 108.3 50.1 -58.0 -45.3 17.8 69.8 11.9 378 556 A L H >< S+ 0 0 9 -4,-2.1 3,-1.3 1,-0.2 -1,-0.2 0.907 107.4 54.0 -59.5 -41.5 17.1 70.4 8.2 379 557 A N H 3< S+ 0 0 118 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.740 105.3 56.3 -64.6 -22.3 13.4 70.9 8.9 380 558 A E T << S+ 0 0 125 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.461 79.4 109.8 -91.7 -2.3 14.3 73.5 11.6 381 559 A V S < S- 0 0 20 -3,-1.3 2,-0.1 -4,-0.4 45,-0.0 -0.516 84.0-102.0 -72.9 137.2 16.3 75.8 9.3 382 560 A P - 0 0 44 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.419 28.7-145.2 -58.8 132.6 14.5 79.1 8.5 383 561 A K S S+ 0 0 184 1,-0.1 2,-0.5 -2,-0.1 -2,-0.0 0.855 82.1 50.7 -70.6 -37.8 13.0 78.7 5.0 384 562 A D + 0 0 121 1,-0.1 3,-0.2 2,-0.0 -1,-0.1 -0.922 54.1 170.3-111.8 119.6 13.5 82.3 3.9 385 563 A L > + 0 0 19 -2,-0.5 3,-2.1 1,-0.1 -1,-0.1 0.362 44.4 109.8-110.4 4.4 16.9 83.9 4.3 386 564 A N T 3 S+ 0 0 139 1,-0.3 -1,-0.1 7,-0.0 7,-0.1 0.782 73.3 59.2 -54.0 -35.8 16.5 87.1 2.4 387 565 A R T 3 S+ 0 0 190 -3,-0.2 48,-2.4 47,-0.1 -1,-0.3 0.451 95.3 81.2 -76.0 -0.5 16.6 89.4 5.4 388 566 A Y B < S-P 434 0G 69 -3,-2.1 46,-0.2 46,-0.3 44,-0.1 -0.653 91.6 -86.5-107.0 160.6 20.1 88.2 6.4 389 567 A T > - 0 0 45 44,-2.6 4,-2.6 -2,-0.2 5,-0.2 -0.294 34.7-119.2 -65.2 149.7 23.5 89.2 5.2 390 568 A A H > S+ 0 0 77 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.891 112.7 52.1 -57.1 -43.2 24.9 87.4 2.1 391 569 A E H > S+ 0 0 169 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.927 112.4 44.4 -60.6 -45.2 27.9 86.1 4.0 392 570 A S H > S+ 0 0 14 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.881 113.2 51.5 -71.2 -34.9 25.8 84.6 6.8 393 571 A V H X S+ 0 0 32 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.935 106.8 53.4 -63.9 -46.7 23.3 83.1 4.2 394 572 A T H X S+ 0 0 80 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.911 106.3 53.6 -56.4 -43.0 26.1 81.5 2.2 395 573 A A H X S+ 0 0 43 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.910 109.6 47.3 -61.5 -42.5 27.4 79.8 5.4 396 574 A V H X S+ 0 0 0 -4,-1.6 4,-2.7 32,-0.2 5,-0.2 0.938 111.7 50.3 -62.2 -46.3 23.9 78.3 6.1 397 575 A K H X S+ 0 0 100 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.907 111.5 48.5 -60.5 -41.0 23.5 77.1 2.5 398 576 A E H X S+ 0 0 108 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.897 111.3 49.9 -64.0 -39.4 26.9 75.4 2.6 399 577 A A H X S+ 0 0 5 -4,-2.2 4,-1.8 -5,-0.2 26,-0.2 0.887 111.6 48.2 -69.3 -38.2 26.2 73.7 5.9 400 578 A E H X S+ 0 0 15 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.929 111.0 51.6 -62.1 -46.9 22.8 72.4 4.6 401 579 A K H X S+ 0 0 124 -4,-2.4 4,-1.5 -5,-0.2 -2,-0.2 0.899 106.2 55.0 -56.2 -40.7 24.6 71.2 1.5 402 580 A A H < S+ 0 0 52 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.911 109.5 46.2 -65.0 -42.6 27.1 69.4 3.6 403 581 A I H >< S+ 0 0 8 -4,-1.8 3,-1.6 1,-0.2 -1,-0.2 0.938 113.1 48.6 -61.1 -46.0 24.4 67.5 5.5 404 582 A R H 3< S+ 0 0 151 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.716 107.9 57.7 -71.1 -15.9 22.6 66.6 2.3 405 583 A S T 3< S+ 0 0 96 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.344 78.9 119.5 -91.9 0.8 25.9 65.4 0.9 406 584 A L S < S- 0 0 31 -3,-1.6 -3,-0.0 -4,-0.2 4,-0.0 -0.464 80.6 -98.8 -63.5 139.8 26.5 62.9 3.6 407 585 A D > - 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0 0 21 -3,-1.6 2,-0.5 -4,-0.3 -3,-0.0 -0.398 46.4-156.1 -58.2 129.9 22.6 84.5 10.7 433 611 A T - 0 0 81 -44,-0.2 -44,-2.6 -2,-0.1 -41,-0.2 -0.963 12.9-122.3-121.4 123.8 22.8 88.3 10.9 434 612 A L B P 388 0G 122 -2,-0.5 -46,-0.3 -46,-0.2 -47,-0.1 -0.409 360.0 360.0 -64.0 135.4 20.0 90.6 9.9 435 613 A T 0 0 139 -48,-2.4 -1,-0.2 -2,-0.1 -47,-0.1 0.822 360.0 360.0 -60.8 360.0 20.9 93.1 7.2