==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CELL CYCLE 28-SEP-99 1QMF . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 2X; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR E.J.GORDON,N.MOUZ,E.DUEE,O.DIDEBERG . 559 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23405.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 361 64.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 17.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 45 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 21.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.6 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 3 2 1 0 0 1 3 1 1 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 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 0 PARALLEL BRIDGES PER LADDER . 9 3 3 3 1 1 0 3 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 . 5 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 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 71 A T 0 0 103 0, 0.0 73,-0.2 0, 0.0 74,-0.1 0.000 360.0 360.0 360.0 126.2 92.2 99.9 35.7 2 72 A V B -A 73 0A 79 71,-0.9 71,-2.1 72,-0.1 2,-0.0 -0.809 360.0-117.2 -94.8 124.8 91.2 100.6 39.4 3 73 A P - 0 0 58 0, 0.0 2,-0.2 0, 0.0 49,-0.0 -0.328 24.8-121.8 -63.6 139.3 92.8 98.3 42.1 4 74 A A - 0 0 16 65,-0.2 2,-0.3 75,-0.1 68,-0.1 -0.562 32.4-102.8 -79.3 143.6 90.5 96.0 44.1 5 75 A K - 0 0 121 -2,-0.2 76,-2.9 1,-0.1 2,-0.2 -0.561 40.3-119.8 -70.8 124.8 90.6 96.5 47.9 6 76 A R - 0 0 6 -2,-0.3 14,-0.3 74,-0.2 63,-0.2 -0.476 29.9-108.0 -69.6 136.7 92.6 93.7 49.5 7 77 A G - 0 0 2 61,-3.4 2,-0.4 75,-0.2 76,-0.2 -0.146 31.3-113.8 -62.1 156.1 90.9 91.4 51.9 8 78 A T - 0 0 5 73,-0.2 76,-2.3 11,-0.1 2,-0.7 -0.794 13.2-139.8 -98.2 133.6 91.6 91.6 55.6 9 79 A I E -Bc 18 84B 0 9,-2.7 8,-3.2 -2,-0.4 9,-2.2 -0.868 33.1-178.8 -91.7 113.0 93.2 88.8 57.5 10 80 A Y E -Bc 16 85B 49 74,-3.4 76,-3.1 -2,-0.7 78,-0.2 -0.663 27.3-113.4-106.3 168.0 91.4 88.6 60.8 11 81 A D > - 0 0 0 4,-1.8 3,-1.4 -2,-0.2 78,-0.2 -0.300 54.2 -79.8 -86.2-176.7 91.8 86.4 63.9 12 82 A R T 3 S+ 0 0 77 76,-3.1 77,-0.1 1,-0.3 73,-0.1 0.701 132.7 42.6 -59.9 -18.1 89.0 83.9 64.8 13 83 A N T 3 S- 0 0 100 75,-0.3 -1,-0.3 2,-0.1 76,-0.1 0.384 124.6 -92.5-109.2 -3.9 87.0 86.7 66.4 14 84 A G S < S+ 0 0 25 -3,-1.4 -2,-0.1 1,-0.3 71,-0.0 0.569 72.4 146.1 103.1 6.7 87.4 89.5 63.9 15 85 A V - 0 0 51 1,-0.1 -4,-1.8 2,-0.0 -1,-0.3 -0.703 56.0-111.8 -76.8 125.4 90.5 91.3 65.3 16 86 A P E +B 10 0B 34 0, 0.0 -6,-0.2 0, 0.0 15,-0.2 -0.371 43.7 165.9 -64.0 129.8 92.5 92.6 62.3 17 87 A I E S+ 0 0 4 -8,-3.2 2,-0.4 1,-0.3 14,-0.3 0.711 79.6 13.6-105.3 -46.8 95.9 91.0 61.7 18 88 A A E S+B 9 0B 0 -9,-2.2 -9,-2.7 11,-0.1 -1,-0.3 -0.948 80.6 150.8-137.1 111.3 96.4 92.3 58.2 19 89 A E E -F 28 0C 62 9,-2.2 9,-3.1 -2,-0.4 2,-0.1 -0.812 41.0 -90.0-132.5 173.6 94.3 95.2 56.8 20 90 A D E -F 27 0C 48 -14,-0.3 2,-0.3 -2,-0.2 7,-0.2 -0.434 30.8-166.9 -88.0 157.1 94.5 98.1 54.4 21 91 A A E F 26 0C 34 5,-1.7 5,-2.2 -2,-0.1 0, 0.0 -0.990 360.0 360.0-145.0 147.8 95.6 101.7 54.9 22 92 A T 0 0 168 -2,-0.3 -2,-0.0 3,-0.2 0, 0.0 -0.360 360.0 360.0 68.9 360.0 95.4 105.0 52.9 23 ! 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 24 183 A S 0 0 90 0, 0.0 2,-0.3 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 109.0 99.8 104.5 47.8 25 184 A P - 0 0 46 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 -0.515 360.0-168.6 -70.5 123.7 97.9 101.5 49.4 26 185 A N E -F 21 0C 86 -5,-2.2 -5,-1.7 -2,-0.3 2,-0.6 -0.759 20.1-125.9-109.8 160.2 99.8 100.2 52.5 27 186 A R E -F 20 0C 1 -2,-0.3 2,-0.3 15,-0.3 -7,-0.2 -0.956 25.7-153.5-109.9 119.0 99.3 97.0 54.5 28 187 A S E -F 19 0C 29 -9,-3.1 -9,-2.2 -2,-0.6 108,-0.1 -0.759 15.0-170.7 -97.0 139.8 98.8 97.6 58.2 29 188 A Y > - 0 0 8 -2,-0.3 3,-2.5 -11,-0.2 107,-0.2 -0.728 5.1-174.7-128.1 80.0 99.6 95.1 61.0 30 189 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 -13,-0.1 0.708 80.1 58.3 -47.5 -28.5 98.2 96.6 64.2 31 190 A N T 3 S- 0 0 53 -14,-0.3 2,-0.4 1,-0.2 -14,-0.1 0.446 86.2-160.6 -88.5 1.0 99.6 93.8 66.4 32 191 A G S < S+ 0 0 11 -3,-2.5 103,-1.6 -15,-0.1 2,-1.0 -0.441 74.3 26.9 62.1-114.0 103.2 94.4 65.4 33 192 A Q S S+ 0 0 52 -2,-0.4 2,-0.2 101,-0.3 101,-0.2 -0.763 85.9 138.0 -84.1 103.1 105.2 91.2 66.2 34 193 A F S S- 0 0 6 -2,-1.0 5,-0.2 99,-0.3 60,-0.1 -0.791 84.0 -38.7-156.7 102.1 102.4 88.7 65.9 35 194 A A S > S+ 0 0 3 -2,-0.2 4,-2.5 58,-0.2 5,-0.4 0.817 82.7 174.3 42.4 35.3 102.9 85.2 64.2 36 195 A S H > + 0 0 1 97,-0.2 4,-2.0 1,-0.2 -1,-0.1 0.774 67.1 40.5 -37.4 -53.7 105.0 87.3 61.8 37 196 A S H 4 S+ 0 0 8 2,-0.2 -1,-0.2 1,-0.2 23,-0.2 0.924 116.2 52.0 -67.9 -43.7 106.5 84.6 59.5 38 197 A F H 4 S+ 0 0 3 1,-0.2 22,-2.2 21,-0.2 -2,-0.2 0.872 115.7 38.1 -58.5 -49.5 103.2 82.6 59.5 39 198 A I H < S- 0 0 3 -4,-2.5 22,-2.6 20,-0.2 -1,-0.2 0.873 98.0-171.1 -71.7 -40.1 101.0 85.6 58.4 40 199 A G < - 0 0 1 -4,-2.0 2,-0.3 -5,-0.4 19,-0.2 -0.228 20.7 -68.6 74.9-168.4 103.8 86.9 56.1 41 200 A L - 0 0 1 -4,-0.1 16,-2.7 17,-0.1 17,-1.1 -0.875 19.0-149.4-128.8 154.7 103.7 90.2 54.3 42 201 A A E -G 56 0D 7 -2,-0.3 -15,-0.3 14,-0.3 2,-0.3 -0.991 29.6-169.4-118.7 112.1 101.9 92.1 51.5 43 202 A Q E -G 55 0D 94 12,-2.3 12,-2.7 -2,-0.5 2,-0.1 -0.700 24.1 -95.8-106.6 158.9 104.2 94.6 49.9 44 203 A L E -G 54 0D 89 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.425 34.9-179.5 -72.7 144.5 103.7 97.4 47.4 45 204 A H E -G 53 0D 90 8,-2.0 8,-2.7 -2,-0.1 2,-0.4 -0.937 18.7-142.8-148.5 119.5 104.1 97.0 43.6 46 205 A E E -G 52 0D 135 -2,-0.3 6,-0.2 6,-0.2 5,-0.1 -0.716 24.3-144.9 -87.0 128.9 103.6 99.7 41.0 47 206 A N > - 0 0 39 4,-2.8 3,-1.6 -2,-0.4 -1,-0.1 -0.307 27.8 -90.6 -90.4 176.2 102.0 98.6 37.7 48 207 A E T 3 S+ 0 0 179 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.819 123.5 48.8 -50.3 -43.7 102.3 99.5 34.0 49 208 A D T 3 S- 0 0 88 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 -0.010 122.5-100.7 -92.5 28.0 99.6 102.1 34.1 50 209 A G S < S+ 0 0 61 -3,-1.6 2,-0.3 1,-0.2 -2,-0.1 0.291 81.3 135.4 73.4 -10.0 101.0 103.8 37.2 51 210 A S - 0 0 21 -5,-0.1 -4,-2.8 -50,-0.1 2,-0.3 -0.544 48.6-138.2 -75.0 130.2 98.5 102.2 39.5 52 211 A K E +G 46 0D 68 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.722 25.0 177.5 -94.0 136.6 99.8 100.7 42.7 53 212 A S E -G 45 0D 17 -8,-2.7 -8,-2.0 -2,-0.3 2,-0.5 -0.835 27.4-113.0-130.7 171.8 98.7 97.3 44.1 54 213 A L E -G 44 0D 19 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.923 28.3-173.6-112.8 128.3 99.4 95.0 47.0 55 214 A L E -G 43 0D 68 -12,-2.7 -12,-2.3 -2,-0.5 2,-0.5 -0.980 27.8-117.5-123.8 138.3 101.1 91.5 46.5 56 215 A G E +G 42 0D 15 -2,-0.4 -14,-0.3 5,-0.3 9,-0.1 -0.593 31.4 175.8 -75.2 122.5 101.7 88.8 49.0 57 216 A T + 0 0 65 -16,-2.7 2,-0.3 -2,-0.5 -15,-0.2 0.718 58.5 8.0 -98.7 -28.9 105.4 88.1 49.4 58 217 A S S > S- 0 0 19 -17,-1.1 4,-0.8 -19,-0.1 3,-0.5 -0.958 102.1 -8.2-151.4 163.6 105.6 85.5 52.2 59 218 A G H >> S- 0 0 14 -2,-0.3 4,-2.1 1,-0.2 3,-0.8 -0.033 116.8 -13.8 53.3-139.8 103.5 83.1 54.4 60 219 A M H 3> S+ 0 0 0 -22,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.859 132.0 62.1 -63.8 -38.6 99.7 83.2 54.5 61 220 A E H 34 S+ 0 0 0 -22,-2.6 -5,-0.3 -3,-0.5 -1,-0.2 0.767 111.7 39.5 -61.6 -25.3 99.6 86.6 52.7 62 221 A S H X< S+ 0 0 45 -4,-0.8 3,-1.0 -3,-0.8 4,-0.2 0.856 116.9 46.5 -90.4 -43.7 101.3 84.9 49.7 63 222 A S H 3< S+ 0 0 10 -4,-2.1 -2,-0.2 1,-0.2 3,-0.2 0.733 120.3 39.4 -73.2 -25.4 99.5 81.5 49.7 64 223 A L T 3X S+ 0 0 1 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.009 83.2 115.1-111.2 24.6 96.1 83.1 50.1 65 224 A N H <> S+ 0 0 30 -3,-1.0 4,-2.7 2,-0.2 5,-0.2 0.883 71.6 53.1 -63.1 -43.4 96.8 86.0 47.7 66 225 A S H > S+ 0 0 107 -4,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.892 114.5 42.7 -59.8 -42.2 94.2 85.0 45.1 67 226 A I H 4 S+ 0 0 14 1,-0.2 15,-2.4 2,-0.2 -2,-0.2 0.938 118.5 45.7 -68.1 -48.8 91.5 84.9 47.7 68 227 A L H < S+ 0 0 0 -4,-2.6 -61,-3.4 13,-0.2 -2,-0.2 0.754 112.9 48.5 -68.0 -30.2 92.8 88.1 49.4 69 228 A A H < S- 0 0 25 -4,-2.7 12,-0.3 -63,-0.2 -65,-0.2 0.732 78.4-173.2 -89.0 -24.8 93.3 90.2 46.2 70 229 A G < - 0 0 33 -4,-1.2 2,-0.4 -3,-0.2 10,-0.2 -0.359 43.2 -52.1 67.5-143.8 90.0 89.7 44.2 71 230 A T B -H 79 0E 84 8,-2.2 8,-2.0 -2,-0.1 -1,-0.1 -0.992 50.7-122.1-138.3 127.8 89.8 91.1 40.7 72 231 A D - 0 0 66 -2,-0.4 2,-0.2 6,-0.2 8,-0.0 -0.289 39.5 -92.6 -67.2 149.0 90.6 94.7 39.5 73 232 A G B -A 2 0A 0 -71,-2.1 -71,-0.9 1,-0.1 5,-0.2 -0.403 30.1-174.5 -72.5 136.2 88.0 96.8 37.8 74 233 A I 0 0 130 -2,-0.2 -1,-0.1 -73,-0.2 -72,-0.1 0.946 360.0 360.0 -84.0 -76.2 87.6 97.1 34.0 75 234 A I 0 0 176 -74,-0.1 -1,-0.1 -73,-0.0 -2,-0.0 -0.326 360.0 360.0 51.3 360.0 84.8 99.8 33.5 76 ! 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 77 254 A R 0 0 216 0, 0.0 2,-0.7 0, 0.0 -3,-0.1 0.000 360.0 360.0 360.0 128.9 83.6 95.0 37.2 78 255 A T - 0 0 53 -5,-0.2 2,-0.8 -75,-0.0 -6,-0.2 -0.846 360.0-172.2 -99.7 108.7 85.4 95.5 40.6 79 256 A M B -H 71 0E 78 -8,-2.0 -8,-2.2 -2,-0.7 -75,-0.1 -0.892 19.6-142.2 -99.7 107.4 85.4 92.4 42.8 80 257 A D - 0 0 62 -2,-0.8 230,-0.3 -10,-0.2 -10,-0.2 -0.349 30.4 -89.9 -68.1 150.6 86.8 93.3 46.2 81 258 A G - 0 0 3 -76,-2.9 -13,-0.2 -12,-0.3 -73,-0.2 -0.256 41.2-108.2 -63.1 149.5 89.1 90.9 48.0 82 259 A K - 0 0 50 -15,-2.4 2,-0.3 -75,-0.2 226,-0.2 -0.517 27.6-124.6 -80.4 142.1 87.7 88.2 50.3 83 260 A D E - D 0 307B 19 224,-2.7 224,-2.4 -76,-0.2 2,-0.5 -0.685 19.9-150.2 -86.2 138.7 88.3 88.5 54.1 84 261 A V E -cD 9 306B 0 -76,-2.3 -74,-3.4 -2,-0.3 2,-0.7 -0.966 4.1-159.0-116.2 121.1 90.0 85.6 55.8 85 262 A Y E -cD 10 305B 65 220,-3.3 219,-2.6 -2,-0.5 220,-2.1 -0.892 21.0-152.5 -96.9 111.8 89.2 84.8 59.5 86 263 A T E - D 0 303B 0 -76,-3.1 217,-0.2 -2,-0.7 -72,-0.1 -0.242 23.7-116.5 -78.1 172.9 92.1 82.7 60.8 87 264 A T S S+ 0 0 0 215,-1.3 216,-0.1 -76,-0.1 -76,-0.1 0.591 78.8 117.7 -85.0 -11.5 92.0 80.2 63.6 88 265 A I - 0 0 0 214,-0.4 -76,-3.1 -78,-0.2 2,-0.7 -0.241 60.8-142.7 -60.1 135.6 94.4 82.3 65.6 89 266 A S > - 0 0 4 36,-2.9 4,-2.5 -78,-0.2 5,-0.2 -0.950 8.6-151.7-101.3 111.2 93.1 83.7 68.9 90 267 A S H > S+ 0 0 14 -2,-0.7 4,-2.5 2,-0.2 5,-0.3 0.814 92.5 53.3 -55.1 -36.6 94.7 87.2 69.1 91 268 A P H > S+ 0 0 46 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.969 114.8 40.8 -64.0 -48.8 94.7 87.2 73.0 92 269 A L H > S+ 0 0 5 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.838 117.0 50.1 -65.7 -35.8 96.6 83.9 73.1 93 270 A Q H X S+ 0 0 0 -4,-2.5 4,-1.6 32,-0.3 -58,-0.2 0.912 111.7 44.1 -72.5 -45.3 98.9 84.9 70.2 94 271 A S H X S+ 0 0 57 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.852 115.7 50.3 -69.3 -31.0 100.0 88.3 71.5 95 272 A F H X S+ 0 0 39 -4,-1.8 4,-2.3 -5,-0.3 -1,-0.2 0.850 107.1 54.0 -73.4 -34.8 100.5 86.8 74.9 96 273 A M H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.864 105.9 54.3 -66.5 -34.8 102.6 84.0 73.4 97 274 A E H X S+ 0 0 5 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.926 110.3 44.2 -64.2 -46.5 104.8 86.7 71.7 98 275 A T H X S+ 0 0 87 -4,-1.6 4,-2.2 1,-0.2 3,-0.2 0.950 115.8 47.8 -62.2 -51.5 105.5 88.4 75.1 99 276 A Q H X S+ 0 0 31 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.795 112.3 50.6 -60.0 -33.9 106.1 85.1 76.8 100 277 A M H X S+ 0 0 1 -4,-2.0 4,-3.1 2,-0.2 -1,-0.2 0.827 107.2 51.7 -74.3 -37.4 108.4 84.0 74.0 101 278 A D H X S+ 0 0 48 -4,-2.0 4,-2.9 -3,-0.2 -2,-0.2 0.945 113.1 46.6 -64.2 -43.0 110.5 87.2 74.0 102 279 A A H X S+ 0 0 48 -4,-2.2 4,-0.5 2,-0.2 -2,-0.2 0.843 114.8 46.7 -65.5 -37.6 111.0 86.6 77.8 103 280 A F H >X S+ 0 0 2 -4,-1.5 4,-1.2 -5,-0.2 3,-0.9 0.930 114.3 46.8 -71.7 -46.3 111.8 82.9 77.2 104 281 A Q H 3X S+ 0 0 21 -4,-3.1 4,-2.3 1,-0.2 3,-0.4 0.885 105.6 60.2 -65.5 -37.6 114.2 83.7 74.3 105 282 A E H 3< S+ 0 0 115 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.665 112.4 37.8 -67.9 -14.4 116.0 86.5 76.3 106 283 A K H << S+ 0 0 85 -3,-0.9 -1,-0.2 -4,-0.5 -2,-0.2 0.602 124.8 34.2-111.4 -15.3 117.0 84.0 79.0 107 284 A V H < S- 0 0 0 -4,-1.2 309,-3.2 -3,-0.4 310,-1.1 0.608 88.0-147.9-110.3 -18.7 117.9 80.9 77.1 108 285 A K < - 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0 0 75 2,-0.0 -23,-2.6 0, 0.0 2,-0.6 -0.760 22.0-138.3-107.8 152.8 118.6 51.1 85.9 208 385 A M E +O 183 0I 111 -2,-0.3 2,-0.3 -25,-0.2 -25,-0.2 -0.954 43.9 139.0-110.5 115.7 115.9 48.5 86.5 209 386 A M E -O 182 0I 3 -27,-1.9 -27,-2.5 -2,-0.6 2,-0.1 -0.977 49.9 -95.0-154.1 163.7 112.4 49.8 85.7 210 387 A T E > -O 181 0I 29 -2,-0.3 4,-2.6 -29,-0.2 -29,-0.2 -0.354 40.3-110.4 -76.2 161.2 109.0 49.0 84.1 211 388 A F H > S+ 0 0 4 -31,-1.3 4,-1.4 -34,-0.5 -33,-0.2 0.849 121.7 51.9 -62.6 -30.6 108.1 50.0 80.5 212 389 A S H > S+ 0 0 26 -34,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.899 113.5 43.4 -69.4 -42.6 105.7 52.6 81.8 213 390 A Q H > S+ 0 0 60 -35,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.816 109.2 58.9 -71.2 -31.6 108.5 54.0 84.0 214 391 A G H <>S+ 0 0 1 -4,-2.6 5,-3.1 1,-0.2 4,-0.5 0.827 106.5 47.8 -66.8 -31.2 110.8 53.7 81.1 215 392 A F H <5S+ 0 0 0 -4,-1.4 3,-0.3 3,-0.2 -1,-0.2 0.865 110.7 50.4 -75.7 -41.1 108.5 56.0 79.1 216 393 A A H <5S+ 0 0 0 -4,-1.6 133,-1.9 1,-0.2 134,-0.3 0.838 114.8 44.4 -66.3 -31.0 108.4 58.5 82.0 217 394 A H T <5S- 0 0 9 -4,-2.0 -1,-0.2 131,-0.2 -2,-0.2 0.570 111.9-123.9 -89.0 -10.2 112.2 58.4 82.2 218 395 A S T 5 - 0 0 15 -4,-0.5 2,-0.5 -3,-0.3 -21,-0.3 0.951 38.8-174.4 61.3 55.7 112.5 58.7 78.4 219 396 A S >< - 0 0 0 -5,-3.1 4,-1.3 1,-0.2 -1,-0.2 -0.717 20.9-163.6 -83.6 120.8 114.5 55.5 78.0 220 397 A N H > S+ 0 0 35 -2,-0.5 4,-1.4 -25,-0.2 -1,-0.2 0.827 92.7 54.4 -71.5 -32.7 115.7 54.9 74.5 221 398 A V H > S+ 0 0 0 2,-0.2 4,-2.4 -37,-0.2 3,-0.3 0.953 107.4 48.8 -65.9 -48.5 116.5 51.3 75.4 222 399 A G H > S+ 0 0 1 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.824 112.1 48.3 -61.6 -34.1 113.0 50.7 76.7 223 400 A M H X S+ 0 0 0 -4,-1.3 4,-1.0 2,-0.2 -1,-0.2 0.782 110.8 50.5 -77.8 -27.5 111.4 52.1 73.6 224 401 A T H X S+ 0 0 0 -4,-1.4 4,-2.1 -3,-0.3 -2,-0.2 0.867 109.4 51.5 -77.6 -34.6 113.7 50.1 71.3 225 402 A L H X S+ 0 0 40 -4,-2.4 4,-1.4 1,-0.2 -2,-0.2 0.876 109.9 49.8 -68.4 -34.0 112.8 46.9 73.3 226 403 A L H X S+ 0 0 0 -4,-1.5 4,-0.7 1,-0.2 -1,-0.2 0.778 110.1 51.3 -72.0 -29.0 109.1 47.9 72.7 227 404 A E H X S+ 0 0 0 -4,-1.0 4,-2.4 2,-0.2 -2,-0.2 0.833 108.7 50.3 -75.5 -37.8 109.9 48.3 69.0 228 405 A Q H < S+ 0 0 90 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.792 105.7 55.4 -72.9 -25.5 111.5 44.9 68.9 229 406 A K H < S+ 0 0 95 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.782 116.6 39.4 -73.4 -27.2 108.5 43.3 70.5 230 407 A M H < S- 0 0 12 -4,-0.7 4,-0.4 -5,-0.1 -2,-0.2 0.785 112.4-133.8 -88.9 -36.8 106.5 44.8 67.7 231 408 A G X - 0 0 25 -4,-2.4 4,-1.5 2,-0.1 5,-0.1 0.107 22.5 -87.2 90.9 153.1 109.0 44.2 65.0 232 409 A D H > S+ 0 0 36 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.847 122.5 56.4 -62.5 -36.1 110.3 46.5 62.3 233 410 A A H > S+ 0 0 81 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.933 109.9 42.5 -63.6 -49.2 107.6 45.7 59.8 234 411 A T H > S+ 0 0 48 -4,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.793 113.1 53.4 -71.7 -28.5 104.7 46.6 62.1 235 412 A W H X S+ 0 0 0 -4,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.897 107.8 50.2 -73.5 -37.5 106.4 49.8 63.4 236 413 A L H X S+ 0 0 34 -4,-2.0 4,-1.7 1,-0.2 -2,-0.2 0.851 107.5 56.5 -65.1 -33.3 106.9 51.0 59.8 237 414 A D H X S+ 0 0 36 -4,-1.5 4,-1.6 1,-0.2 -2,-0.2 0.908 106.3 48.3 -65.0 -43.3 103.2 50.3 59.3 238 415 A Y H X S+ 0 0 2 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.817 107.5 55.6 -68.3 -29.8 102.3 52.6 62.2 239 416 A L H <>S+ 0 0 0 -4,-1.6 5,-2.6 1,-0.2 -1,-0.2 0.897 110.7 45.6 -68.2 -36.1 104.6 55.3 60.8 240 417 A N H ><5S+ 0 0 59 -4,-1.7 3,-0.7 3,-0.2 -2,-0.2 0.778 110.9 52.4 -76.3 -27.7 102.6 55.1 57.6 241 418 A R H 3<5S+ 0 0 21 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.793 107.8 51.2 -75.9 -32.3 99.3 55.1 59.5 242 419 A F T 3<5S- 0 0 0 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.310 117.2-124.8 -84.5 6.8 100.5 58.3 61.3 243 420 A K T X 5 + 0 0 64 -3,-0.7 3,-1.2 1,-0.2 -3,-0.2 0.703 46.4 169.6 52.9 33.6 101.2 59.5 57.7 244 421 A F T 3 < + 0 0 1 -5,-2.6 -1,-0.2 1,-0.2 16,-0.1 -0.424 65.0 29.9 -71.6 143.5 104.9 60.4 58.2 245 422 A G T 3 S+ 0 0 26 12,-0.5 -1,-0.2 1,-0.2 -5,-0.1 0.111 103.2 95.2 94.2 -22.6 106.8 61.1 55.0 246 423 A V S < S- 0 0 63 -3,-1.2 -1,-0.2 13,-0.1 13,-0.1 -0.878 80.0-124.0-100.6 128.0 103.5 62.5 53.5 247 424 A P - 0 0 31 0, 0.0 10,-0.1 0, 0.0 -95,-0.0 -0.284 11.4-129.0 -67.9 161.5 103.0 66.3 53.9 248 425 A T - 0 0 3 8,-0.3 9,-0.1 -96,-0.1 -96,-0.0 0.813 24.2-153.6 -79.0 -28.6 99.8 67.6 55.6 249 426 A R + 0 0 52 7,-0.2 217,-0.2 1,-0.1 4,-0.0 0.861 29.3 165.9 54.2 42.9 99.1 69.9 52.6 250 427 A F - 0 0 5 1,-0.1 52,-0.3 2,-0.1 -1,-0.1 0.558 62.5 -80.9 -66.1 -10.2 97.2 72.1 55.1 251 428 A G S S+ 0 0 0 1,-0.4 2,-0.3 50,-0.1 -1,-0.1 0.120 95.3 106.1 136.0 -28.6 97.0 75.0 52.8 252 429 A L S S- 0 0 0 1,-0.1 -1,-0.4 -188,-0.0 3,-0.3 -0.667 70.3-108.9 -88.1 140.7 100.3 76.9 52.8 253 430 A T S S+ 0 0 42 -2,-0.3 -194,-0.1 -194,-0.2 -190,-0.1 -0.331 91.8 23.4 -68.5 150.6 102.7 76.7 49.9 254 431 A D S S+ 0 0 114 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.911 74.1 175.1 60.7 52.0 106.1 74.9 50.0 255 432 A E - 0 0 17 -3,-0.3 -1,-0.2 -102,-0.1 -102,-0.2 -0.734 27.3-124.5 -86.3 134.4 105.3 72.5 52.9 256 433 A Y - 0 0 107 -104,-2.6 -8,-0.3 -2,-0.4 -7,-0.2 -0.314 10.2-150.4 -77.6 161.5 108.0 70.0 53.6 257 434 A A - 0 0 34 1,-0.2 -12,-0.5 -10,-0.1 23,-0.2 0.665 20.6-149.2-105.8 -25.2 107.6 66.2 53.6 258 435 A G - 0 0 14 21,-0.2 2,-0.3 -14,-0.1 21,-0.3 -0.331 24.7 -96.5 78.4-167.1 110.1 64.8 56.0 259 436 A Q B -Q 278 0K 134 19,-2.7 19,-2.4 -2,-0.1 -14,-0.1 -0.930 18.0-132.4-158.1 130.6 111.5 61.3 55.4 260 437 A L - 0 0 44 -2,-0.3 8,-0.0 17,-0.2 -15,-0.0 -0.269 49.4 -80.0 -71.5 161.2 110.7 57.8 56.7 261 438 A P - 0 0 15 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.307 46.2-102.0 -67.8 154.0 113.6 55.6 57.9 262 439 A A - 0 0 51 14,-0.3 2,-1.5 1,-0.1 6,-0.3 -0.469 47.2 -97.3 -70.0 140.4 115.9 53.7 55.4 263 440 A D S S+ 0 0 145 -2,-0.1 2,-0.3 4,-0.1 -1,-0.1 -0.494 85.3 103.1 -70.2 88.7 115.0 50.0 55.3 264 441 A N S > S- 0 0 54 -2,-1.5 4,-1.6 -32,-0.0 5,-0.3 -0.933 80.4-107.3-161.2 150.9 117.6 48.5 57.7 265 442 A I T 4 S+ 0 0 98 -2,-0.3 4,-0.5 1,-0.2 -2,-0.0 0.690 112.6 52.3 -58.2 -22.9 117.3 47.2 61.3 266 443 A V T > S+ 0 0 27 2,-0.1 4,-2.1 3,-0.1 3,-0.3 0.957 109.1 43.7 -79.7 -54.2 119.2 50.2 62.8 267 444 A N H > S+ 0 0 45 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.844 113.1 50.0 -62.3 -39.2 117.3 53.2 61.4 268 445 A I H < S+ 0 0 1 -4,-1.6 4,-0.3 -6,-0.3 -1,-0.2 0.778 112.7 49.1 -72.4 -25.8 113.8 51.8 62.0 269 446 A A H >4 S+ 0 0 0 -4,-0.5 3,-1.0 -5,-0.3 4,-0.3 0.873 108.5 53.3 -78.7 -36.7 114.8 51.0 65.6 270 447 A Q H ><>S+ 0 0 28 -4,-2.1 5,-2.4 1,-0.2 3,-1.3 0.821 98.9 64.1 -67.1 -30.7 116.2 54.5 66.0 271 448 A S G ><5S+ 0 0 0 -4,-1.5 3,-1.1 3,-0.3 -1,-0.2 0.658 84.5 73.8 -68.8 -17.9 112.9 56.0 64.9 272 449 A S G < 5S+ 0 0 0 -3,-1.0 -1,-0.3 -4,-0.3 -106,-0.2 0.786 110.6 31.5 -65.1 -28.5 111.1 54.5 67.9 273 450 A F G < 5S- 0 0 13 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.125 128.2 -97.2-114.0 16.1 112.9 57.2 69.9 274 451 A G T < 5S+ 0 0 1 -3,-1.1 -115,-1.8 1,-0.3 2,-0.3 0.651 81.6 123.2 79.9 19.8 112.9 59.8 67.0 275 452 A Q < + 0 0 48 -5,-2.4 -1,-0.3 -117,-0.1 -2,-0.2 -0.809 69.8 21.2-109.3 148.4 116.3 59.4 65.5 276 453 A G S S+ 0 0 26 -2,-0.3 2,-0.4 1,-0.2 -14,-0.3 0.316 103.9 94.2 81.9 -15.1 116.9 58.5 61.8 277 454 A I - 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