==== 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 BIOSYNTHETIC PROTEIN 01-OCT-08 3EQV . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 2; . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA GONORRHOEAE; . AUTHOR A.J.POWELL,A.M.DEACON,R.A.NICHOLAS,C.DAVIES . 869 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39408.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 555 63.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 164 18.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 34 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 187 21.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 2.0 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 9 3 0 3 4 0 3 1 2 0 1 1 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 0 PARALLEL BRIDGES PER LADDER . 10 7 7 1 1 2 1 6 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 . 11 2 2 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 53 A T 0 0 134 0, 0.0 5,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 126.2 16.7 39.2 -0.3 2 54 A Y > - 0 0 180 1,-0.1 3,-1.7 3,-0.1 4,-0.3 -0.332 360.0-121.4 -51.6 136.9 18.1 38.8 3.2 3 55 A N G > S+ 0 0 45 1,-0.3 3,-1.0 2,-0.2 -1,-0.1 0.757 107.5 58.6 -62.6 -34.0 20.2 41.9 4.0 4 56 A F G 3 S+ 0 0 110 1,-0.2 -1,-0.3 95,-0.1 -2,-0.1 0.592 101.8 57.2 -72.5 -12.1 23.5 40.1 4.6 5 57 A L G < S+ 0 0 120 -3,-1.7 -1,-0.2 2,-0.1 -2,-0.2 0.509 93.1 97.6 -93.3 -5.5 23.4 38.6 1.0 6 58 A K S < S- 0 0 87 -3,-1.0 3,-0.1 -4,-0.3 2,-0.0 -0.452 79.7-103.1 -91.6 155.8 23.2 42.0 -0.7 7 59 A E - 0 0 170 -2,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.299 50.8 -98.2 -57.8 149.0 25.6 44.3 -2.3 8 60 A Q + 0 0 113 2,-0.0 2,-0.2 3,-0.0 5,-0.2 -0.462 50.8 165.6 -73.5 152.6 26.6 47.3 -0.2 9 61 A G B > -A 12 0A 33 3,-2.0 3,-1.1 -2,-0.1 -3,-0.0 -0.840 55.9 -69.8-149.2-172.8 24.8 50.6 -0.7 10 62 A D T 3 S+ 0 0 120 1,-0.3 3,-0.1 -2,-0.2 -2,-0.0 0.750 133.6 37.8 -55.9 -26.3 24.4 54.0 1.0 11 63 A N T 3 S+ 0 0 92 1,-0.2 2,-0.4 80,-0.2 -1,-0.3 0.379 115.1 52.1-112.9 0.2 22.2 52.3 3.6 12 64 A R B < +A 9 0A 56 -3,-1.1 -3,-2.0 79,-0.2 2,-0.4 -0.877 66.9 169.0-138.3 107.8 24.0 49.0 4.1 13 65 A I E -B 90 0B 44 77,-2.4 77,-2.3 -2,-0.4 2,-0.3 -0.977 33.0-127.9-124.9 122.8 27.7 49.4 4.8 14 66 A V E +B 89 0B 64 -2,-0.4 2,-0.4 75,-0.2 75,-0.2 -0.547 36.9 178.9 -69.0 130.5 30.1 46.6 5.9 15 67 A R E -B 88 0B 100 73,-2.9 73,-2.8 -2,-0.3 2,-0.6 -0.996 29.9-142.5-143.2 128.6 32.0 47.8 9.0 16 68 A T E -B 87 0B 60 -2,-0.4 2,-0.5 71,-0.2 71,-0.2 -0.856 27.7-158.8 -90.7 120.9 34.6 46.2 11.3 17 69 A Q E -B 86 0B 40 69,-3.4 69,-2.1 -2,-0.6 2,-0.2 -0.897 12.1-127.1-108.7 126.7 33.8 47.4 14.7 18 70 A A E -B 85 0B 73 -2,-0.5 67,-0.3 67,-0.2 65,-0.0 -0.506 10.2-158.1 -69.5 134.3 36.4 47.4 17.5 19 71 A L E -B 84 0B 48 65,-2.6 65,-3.8 -2,-0.2 2,-0.1 -0.917 27.3-141.1-107.5 96.9 35.4 45.7 20.8 20 72 A P - 0 0 55 0, 0.0 2,-0.1 0, 0.0 63,-0.1 -0.355 2.7-130.2 -69.0 135.6 37.9 47.4 23.1 21 73 A A - 0 0 7 88,-0.1 2,-0.5 63,-0.1 23,-0.1 -0.449 28.9-115.9 -64.8 150.0 39.6 45.5 25.9 22 74 A T - 0 0 58 -2,-0.1 89,-2.8 60,-0.1 3,-0.1 -0.839 30.5-116.0 -93.4 133.2 39.3 47.2 29.3 23 75 A R - 0 0 13 -2,-0.5 14,-0.5 87,-0.2 57,-0.2 -0.291 37.3 -96.9 -62.1 146.8 42.6 48.3 30.7 24 76 A G - 0 0 1 55,-2.7 2,-0.3 88,-0.2 89,-0.2 -0.228 39.0-118.2 -60.6 154.0 43.8 46.7 34.0 25 77 A T - 0 0 37 86,-0.2 89,-2.4 11,-0.1 2,-0.5 -0.693 15.5-141.9 -95.2 151.1 43.1 48.5 37.2 26 78 A V E +Ef 35 114C 4 9,-1.9 8,-3.5 -2,-0.3 9,-1.8 -0.966 24.4 179.1-110.8 127.0 45.8 49.7 39.6 27 79 A S E -Ef 33 115C 14 87,-2.0 89,-2.6 -2,-0.5 6,-0.2 -0.857 28.2-113.4-120.5 159.6 45.1 49.4 43.3 28 80 A D > - 0 0 3 4,-2.5 3,-1.2 -2,-0.3 91,-0.2 -0.218 50.6 -86.7 -77.6 177.3 47.0 50.2 46.5 29 81 A R T 3 S+ 0 0 47 89,-2.6 90,-0.1 1,-0.2 88,-0.1 0.696 129.1 46.5 -65.0 -20.3 48.1 47.3 48.8 30 82 A N T 3 S- 0 0 101 88,-0.3 -1,-0.2 2,-0.1 89,-0.1 0.400 126.1 -92.7-101.9 -2.5 44.7 47.3 50.7 31 83 A G S < S+ 0 0 46 -3,-1.2 2,-0.2 1,-0.3 -2,-0.1 0.351 71.2 148.4 112.7 -6.0 42.5 47.5 47.6 32 84 A A - 0 0 27 1,-0.1 -4,-2.5 -5,-0.1 2,-0.3 -0.439 51.3-118.7 -62.0 129.6 41.9 51.2 47.1 33 85 A V E +E 27 0C 60 -6,-0.2 -6,-0.3 -2,-0.2 17,-0.2 -0.567 39.2 167.9 -79.0 127.8 41.4 51.9 43.4 34 86 A L E + 0 0 4 -8,-3.5 16,-0.4 1,-0.4 2,-0.3 0.725 67.5 17.3-111.1 -31.2 44.0 54.2 41.9 35 87 A A E +E 26 0C 0 -9,-1.8 -9,-1.9 13,-0.2 -1,-0.4 -0.987 68.0 152.5-147.0 131.3 43.5 53.8 38.2 36 88 A L E -G 47 0D 58 11,-2.3 11,-3.2 -2,-0.3 2,-0.4 -0.992 33.7-117.6-155.0 163.0 40.6 52.4 36.2 37 89 A S E -G 46 0D 24 -14,-0.5 9,-0.2 -2,-0.3 7,-0.0 -0.825 23.4-177.3-105.4 141.5 38.8 52.6 32.8 38 90 A A E -G 45 0D 47 7,-2.7 7,-2.9 -2,-0.4 -2,-0.0 -0.977 37.5 -96.1-130.8 144.6 35.2 53.7 32.1 39 91 A P E -G 44 0D 114 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.348 47.4-127.3 -57.4 138.8 33.3 53.8 28.7 40 92 A T 0 0 55 3,-3.2 4,-0.0 1,-0.1 0, 0.0 -0.765 360.0 360.0-105.7 145.1 33.4 57.3 27.2 41 93 A E 0 0 237 -2,-0.3 -1,-0.1 0, 0.0 0, 0.0 0.127 360.0 360.0 -63.1 360.0 30.6 59.6 26.0 42 ! 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 43 164 A E 0 0 178 0, 0.0 -3,-3.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 150.2 36.0 53.8 23.7 44 165 A L E -G 39 0D 53 -5,-0.3 2,-0.3 -23,-0.1 -7,-0.0 -0.608 360.0-152.7 -92.3 155.7 37.3 53.6 27.2 45 166 A K E -G 38 0D 126 -7,-2.9 -7,-2.7 -2,-0.2 2,-0.4 -0.976 16.0-123.2-124.3 144.6 38.6 56.5 29.4 46 167 A R E -G 37 0D 19 -2,-0.3 2,-0.4 -9,-0.2 -9,-0.2 -0.728 25.4-169.6 -87.0 137.1 41.1 56.4 32.2 47 168 A H E -G 36 0D 96 -11,-3.2 -11,-2.3 -2,-0.4 3,-0.1 -0.970 15.7-163.0-124.8 135.0 40.1 57.8 35.6 48 169 A Y > - 0 0 8 -2,-0.4 3,-2.0 -13,-0.2 -13,-0.2 -0.906 9.6-169.0-112.4 97.9 42.4 58.4 38.5 49 170 A P T 3 S+ 0 0 62 0, 0.0 -1,-0.1 0, 0.0 -15,-0.1 0.816 83.8 51.2 -60.5 -29.7 39.9 58.6 41.5 50 171 A M T > S- 0 0 45 -16,-0.4 3,-1.3 1,-0.3 2,-0.1 0.303 94.9-153.1 -94.6 10.1 42.5 59.9 43.9 51 172 A G G X - 0 0 20 -3,-2.0 3,-0.6 1,-0.2 -1,-0.3 -0.294 65.4 -4.0 62.3-130.8 43.8 62.7 41.6 52 173 A N G > S+ 0 0 57 1,-0.2 3,-1.3 2,-0.1 4,-0.3 0.470 105.1 96.8 -80.2 -1.2 47.3 64.0 42.0 53 174 A L G < S+ 0 0 20 -3,-1.3 -1,-0.2 1,-0.3 3,-0.2 0.905 100.3 22.4 -53.2 -50.4 48.2 61.8 45.0 54 175 A F G <>>S+ 0 0 9 -3,-0.6 4,-2.2 1,-0.2 5,-0.6 -0.003 87.8 131.8-107.7 30.0 49.9 59.0 42.9 55 176 A A H <>5S+ 0 0 3 -3,-1.3 4,-1.8 1,-0.2 -1,-0.2 0.872 73.4 35.4 -51.6 -55.4 50.7 61.2 39.9 56 177 A H H 45S+ 0 0 10 -4,-0.3 -1,-0.2 -3,-0.2 122,-0.1 0.855 117.9 50.5 -74.8 -36.5 54.4 60.4 39.3 57 178 A V H 45S+ 0 0 0 100,-0.3 14,-2.3 13,-0.1 -2,-0.2 0.952 123.6 26.8 -64.9 -55.4 54.2 56.7 40.2 58 179 A I H <5S- 0 0 4 -4,-2.2 14,-2.3 12,-0.2 15,-0.2 0.869 89.9-178.5 -79.2 -38.0 51.2 55.7 38.1 59 180 A G << - 0 0 1 -4,-1.8 2,-0.3 -5,-0.6 11,-0.2 -0.481 27.0 -80.0 70.9-142.7 51.7 58.4 35.4 60 181 A F E -H 69 0E 8 9,-0.6 8,-2.7 -2,-0.2 9,-1.5 -0.898 23.4-115.3-156.1-175.8 49.1 58.5 32.6 61 182 A T E -H 67 0E 25 104,-0.3 6,-0.3 6,-0.3 2,-0.1 -0.768 29.0-117.1-128.2 150.7 47.8 57.2 29.3 62 183 A D > - 0 0 44 4,-2.8 3,-3.4 -2,-0.3 4,-0.1 -0.469 45.0 -86.9 -88.2 170.7 47.4 58.8 25.9 63 184 A I T 3 S+ 0 0 161 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.765 130.8 52.7 -50.0 -28.5 44.1 59.5 24.0 64 185 A D T 3 S- 0 0 101 2,-0.1 -1,-0.3 -21,-0.0 -20,-0.1 0.337 121.8-107.2 -86.7 6.7 44.3 55.9 22.5 65 186 A G S < S+ 0 0 22 -3,-3.4 2,-0.5 1,-0.3 -2,-0.1 0.744 73.7 138.7 73.7 21.8 44.8 54.4 26.0 66 187 A K - 0 0 89 -4,-0.1 -4,-2.8 1,-0.0 -1,-0.3 -0.868 62.5-103.7 -93.5 131.6 48.4 53.5 25.6 67 188 A G E +H 61 0E 12 5,-0.5 -6,-0.3 -2,-0.5 3,-0.1 -0.252 42.6 171.4 -46.7 136.9 50.7 54.2 28.6 68 189 A Q E + 0 0 97 -8,-2.7 2,-0.3 1,-0.5 -7,-0.2 0.649 60.1 9.8-123.8 -41.4 52.8 57.3 28.1 69 190 A E E >> S+H 60 0E 45 -9,-1.5 4,-1.0 -11,-0.1 3,-0.6 -0.896 106.5 5.7-135.4 166.4 54.5 58.1 31.5 70 191 A G H >> S- 0 0 10 -2,-0.3 4,-1.8 1,-0.2 3,-0.7 -0.074 118.9 -26.6 65.6-156.4 55.0 56.3 34.9 71 192 A L H 3> S+ 0 0 4 -14,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.680 132.0 69.1 -65.4 -20.1 53.8 52.7 35.5 72 193 A E H <4 S+ 0 0 2 -14,-2.3 -5,-0.5 -3,-0.6 -1,-0.2 0.922 107.2 40.1 -61.1 -41.8 51.1 53.1 32.9 73 194 A L H X< S+ 0 0 75 -4,-1.0 3,-1.1 -3,-0.7 4,-0.2 0.956 119.5 42.4 -67.5 -54.8 54.0 53.1 30.4 74 195 A S H 3< S+ 0 0 51 -4,-1.8 3,-0.3 1,-0.3 -2,-0.2 0.788 119.9 42.0 -73.2 -27.0 56.2 50.4 32.0 75 196 A L T >X S+ 0 0 24 -4,-2.3 4,-1.8 -5,-0.2 3,-1.0 0.373 80.6 117.2 -96.2 6.9 53.4 48.0 32.7 76 197 A E H <> + 0 0 34 -3,-1.1 4,-2.0 1,-0.3 5,-0.2 0.759 68.2 57.8 -44.0 -39.9 51.7 48.7 29.3 77 198 A D H 3> S+ 0 0 163 -3,-0.3 4,-0.6 -4,-0.2 -1,-0.3 0.899 116.0 30.7 -63.9 -46.1 52.1 45.1 28.1 78 199 A S H <4 S+ 0 0 68 -3,-1.0 34,-3.4 1,-0.1 -1,-0.2 0.688 122.1 52.6 -86.8 -16.1 50.2 43.4 30.9 79 200 A L H < S+ 0 0 2 -4,-1.8 -55,-2.7 32,-0.3 32,-0.3 0.756 99.9 58.4 -90.7 -30.6 47.8 46.3 31.5 80 201 A Y H < S- 0 0 53 -4,-2.0 31,-0.4 -5,-0.2 2,-0.2 0.906 79.3-166.1 -72.0 -45.6 46.5 46.9 28.0 81 202 A G < - 0 0 27 -4,-0.6 2,-0.4 29,-0.3 29,-0.2 -0.624 35.6 -64.3 86.7-152.0 44.9 43.6 27.1 82 203 A E B -I 109 0F 117 27,-3.0 27,-2.8 -2,-0.2 -60,-0.1 -0.918 44.2-133.1-142.2 108.7 43.9 42.6 23.6 83 204 A D - 0 0 65 -2,-0.4 2,-0.2 25,-0.2 -2,-0.0 -0.278 22.0-148.0 -56.4 143.2 41.1 44.5 21.7 84 205 A G E -B 19 0B 6 -65,-3.8 -65,-2.6 24,-0.0 2,-0.3 -0.454 10.0-155.9-103.0-176.9 38.5 42.4 20.0 85 206 A A E -BC 18 106B 23 21,-1.8 21,-2.9 -67,-0.3 2,-0.3 -0.987 9.2-166.1-156.2 156.9 36.6 43.0 16.8 86 207 A E E -B 17 0B 56 -69,-2.1 -69,-3.4 -2,-0.3 2,-0.5 -0.989 21.3-128.6-146.6 146.1 33.3 42.1 14.9 87 208 A V E +B 16 0B 12 13,-0.4 13,-2.1 -2,-0.3 2,-0.3 -0.807 37.5 167.8 -94.6 128.0 32.1 42.6 11.4 88 209 A V E -BD 15 99B 1 -73,-2.8 -73,-2.9 -2,-0.5 2,-0.5 -0.896 36.1-125.5-133.5 158.4 28.7 44.2 11.1 89 210 A L E -BD 14 98B 6 9,-2.2 8,-2.9 -2,-0.3 9,-1.6 -0.950 36.4-175.6 -97.8 133.7 26.4 45.7 8.5 90 211 A R E -BD 13 96B 68 -77,-2.3 -77,-2.4 -2,-0.5 6,-0.2 -0.839 21.2-124.2-123.9 160.4 25.3 49.2 9.5 91 212 A D > - 0 0 23 4,-1.7 3,-2.2 -2,-0.3 -80,-0.2 -0.519 41.2 -95.3 -94.3 175.3 22.9 51.8 8.0 92 213 A R T 3 S+ 0 0 162 1,-0.3 -81,-0.1 -2,-0.2 -80,-0.1 0.575 125.2 58.7 -70.2 -4.7 23.9 55.3 7.1 93 214 A Q T 3 S- 0 0 157 -82,-0.1 -1,-0.3 2,-0.1 -82,-0.1 0.390 121.7-104.0-101.8 -0.0 22.7 56.4 10.5 94 215 A G S < S+ 0 0 39 -3,-2.2 2,-0.4 1,-0.3 -2,-0.1 0.393 70.6 145.0 97.7 -2.0 25.0 54.1 12.4 95 216 A N - 0 0 90 1,-0.1 -4,-1.7 2,-0.0 2,-0.5 -0.570 53.1-124.0 -74.4 124.4 22.5 51.4 13.4 96 217 A I E +D 90 0B 88 -2,-0.4 -6,-0.2 -6,-0.2 3,-0.1 -0.580 35.1 172.9 -66.9 119.4 23.9 47.9 13.4 97 218 A V E + 0 0 66 -8,-2.9 2,-0.3 -2,-0.5 -7,-0.2 0.698 60.3 11.8-104.8 -31.6 21.5 46.0 11.1 98 219 A D E -D 89 0B 47 -9,-1.6 -9,-2.2 -95,-0.1 2,-0.6 -0.996 58.3-136.5-149.0 151.8 23.3 42.6 10.9 99 220 A S E -D 88 0B 85 -2,-0.3 2,-0.3 -11,-0.2 -11,-0.2 -0.956 32.4-147.4-107.0 117.9 26.0 40.6 12.6 100 221 A L - 0 0 30 -13,-2.1 -13,-0.4 -2,-0.6 2,-0.1 -0.679 14.9-114.6 -94.4 135.0 28.2 38.9 9.9 101 222 A D + 0 0 168 -2,-0.3 -1,-0.1 -15,-0.1 -15,-0.0 -0.467 52.3 154.5 -58.9 134.8 30.0 35.5 10.2 102 223 A S > - 0 0 37 -2,-0.1 3,-1.4 3,-0.1 -15,-0.1 -0.944 56.7-135.1-166.5 141.2 33.8 36.1 10.0 103 224 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.573 109.3 67.3 -71.0 -8.5 37.1 34.6 11.1 104 225 A R T 3 S+ 0 0 149 2,-0.0 2,-0.6 -20,-0.0 -19,-0.1 0.484 71.1 106.8 -87.4 -7.8 37.8 38.2 12.1 105 226 A N < + 0 0 53 -3,-1.4 2,-0.4 -19,-0.1 -19,-0.2 -0.680 49.2 165.6 -75.1 117.6 35.2 38.2 14.9 106 227 A K B -C 85 0B 133 -21,-2.9 -21,-1.8 -2,-0.6 -87,-0.1 -0.999 35.8-125.6-139.2 135.4 37.2 38.1 18.2 107 228 A A - 0 0 76 -2,-0.4 2,-0.1 -23,-0.2 -86,-0.1 -0.486 35.4-112.2 -70.6 146.5 36.4 38.6 21.8 108 229 A P - 0 0 49 0, 0.0 2,-0.5 0, 0.0 -25,-0.2 -0.470 18.7-140.1 -75.1 151.9 38.5 41.2 23.7 109 230 A Q B -I 82 0F 116 -27,-2.8 -27,-3.0 -2,-0.1 -88,-0.1 -0.981 22.6-133.1-111.1 117.4 40.9 40.1 26.4 110 231 A N - 0 0 100 -2,-0.5 -29,-0.3 -29,-0.2 -87,-0.2 -0.251 26.1 -97.5 -65.4 155.9 41.0 42.5 29.3 111 232 A G - 0 0 13 -89,-2.8 2,-0.3 -31,-0.4 -32,-0.3 -0.243 40.5 -98.3 -65.6 160.2 44.2 43.8 30.9 112 233 A K - 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0 0 16 -4,-0.6 2,-0.3 -3,-0.5 -3,-0.2 0.901 34.4-161.8 56.1 46.7 79.5 63.4 61.0 242 363 A S >< - 0 0 0 -5,-1.4 4,-2.0 -6,-0.3 -1,-0.2 -0.432 22.2-165.8 -68.5 116.0 83.3 63.8 60.8 243 364 A N H > S+ 0 0 37 -2,-0.3 4,-2.5 2,-0.2 5,-0.2 0.901 92.7 52.5 -60.7 -44.0 84.6 64.2 57.2 244 365 A V H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.964 110.9 44.8 -58.2 -56.1 88.1 63.6 58.6 245 366 A G H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.891 114.8 49.1 -55.4 -46.3 87.2 60.4 60.4 246 367 A T H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.909 112.4 45.7 -61.8 -47.9 85.2 59.0 57.4 247 368 A S H X S+ 0 0 1 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.855 110.4 54.7 -68.2 -36.3 87.9 59.7 54.8 248 369 A K H < S+ 0 0 56 -4,-2.4 4,-0.2 -5,-0.2 -1,-0.2 0.878 110.1 46.7 -60.0 -41.5 90.6 58.2 57.0 249 370 A L H >< S+ 0 0 0 -4,-1.8 3,-0.8 -5,-0.2 -2,-0.2 0.872 112.8 49.2 -70.2 -37.5 88.6 55.0 57.3 250 371 A S H >< S+ 0 0 1 -4,-2.0 3,-1.7 1,-0.2 -2,-0.2 0.871 102.0 63.2 -64.2 -40.1 88.0 55.0 53.6 251 372 A A T 3< S+ 0 0 69 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.529 86.1 73.9 -66.0 -6.0 91.8 55.5 52.9 252 373 A R T < S+ 0 0 87 -3,-0.8 2,-0.3 -4,-0.2 -1,-0.3 0.352 95.4 63.1 -85.8 4.0 92.5 52.1 54.6 253 374 A F S < S- 0 0 8 -3,-1.7 -54,-0.0 2,-0.0 2,-0.0 -0.959 91.2-111.8-125.2 145.1 91.1 50.6 51.4 254 375 A G > - 0 0 45 -2,-0.3 4,-2.0 1,-0.1 3,-0.2 -0.236 33.8-104.6 -68.6 164.2 92.4 50.8 47.9 255 376 A A H > S+ 0 0 24 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.858 119.4 49.9 -59.8 -41.1 90.6 52.7 45.1 256 377 A E H > S+ 0 0 96 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.822 109.4 50.8 -67.9 -34.7 89.3 49.5 43.4 257 378 A E H > S+ 0 0 89 -3,-0.2 4,-1.1 2,-0.2 -2,-0.2 0.902 112.9 45.9 -71.0 -43.0 88.0 48.0 46.6 258 379 A M H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.902 112.9 50.8 -61.9 -48.2 86.1 51.2 47.5 259 380 A Y H X S+ 0 0 49 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.920 108.2 50.5 -54.3 -50.8 84.8 51.4 43.9 260 381 A D H X S+ 0 0 78 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.781 111.8 51.2 -61.7 -27.3 83.5 47.8 43.9 261 382 A F H X S+ 0 0 3 -4,-1.1 4,-1.1 2,-0.2 -2,-0.2 0.925 110.2 45.3 -73.9 -52.0 81.8 48.6 47.2 262 383 A Y H <>S+ 0 0 0 -4,-2.5 5,-2.1 1,-0.2 3,-0.4 0.883 114.1 52.4 -57.9 -41.8 80.0 51.7 46.0 263 384 A H H ><5S+ 0 0 69 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.839 105.8 51.4 -63.1 -39.3 79.1 49.8 42.8 264 385 A E H 3<5S+ 0 0 60 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.663 102.6 60.5 -80.3 -13.6 77.5 46.9 44.7 265 386 A L T 3<5S- 0 0 4 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.503 127.6-102.8 -78.2 -9.9 75.4 49.3 46.7 266 387 A G T X 5S+ 0 0 9 -3,-1.1 3,-1.0 1,-0.3 2,-0.2 0.416 71.7 147.2 101.5 1.7 74.0 50.3 43.4 267 388 A I T 3 < + 0 0 6 -5,-2.1 -1,-0.3 1,-0.2 38,-0.1 -0.525 69.3 14.7 -73.8 134.5 75.8 53.6 42.8 268 389 A G T 3 S+ 0 0 26 36,-0.6 2,-0.3 12,-0.2 15,-0.3 0.333 111.9 82.9 85.6 -6.1 76.6 54.3 39.1 269 390 A V S < S- 0 0 59 -3,-1.0 -1,-0.2 -6,-0.1 2,-0.2 -0.897 85.7 -95.8-120.6 158.6 74.2 51.7 37.6 270 391 A R - 0 0 134 -2,-0.3 10,-0.1 1,-0.1 -3,-0.0 -0.527 23.4-143.0 -67.8 136.0 70.5 51.6 36.8 271 392 A M - 0 0 28 8,-0.4 -1,-0.1 -2,-0.2 55,-0.1 0.790 18.4-146.3 -63.0 -31.7 68.3 50.0 39.5 272 393 A H + 0 0 155 3,-0.1 -2,-0.0 1,-0.1 -1,-0.0 0.942 40.4 156.6 51.1 51.4 66.0 48.4 36.9 273 394 A S - 0 0 17 2,-0.2 55,-0.3 54,-0.0 -1,-0.1 0.667 64.6-103.2 -75.5 -20.3 63.2 48.9 39.4 274 395 A G S S+ 0 0 33 1,-0.5 -200,-0.0 53,-0.1 -1,-0.0 0.100 87.4 117.3 109.3 -20.6 60.5 48.8 36.7 275 396 A F > - 0 0 8 1,-0.1 3,-0.5 -201,-0.1 -1,-0.5 -0.558 65.0-123.3 -73.9 143.2 59.9 52.6 36.7 276 397 A P T 3 S+ 0 0 39 0, 0.0 -206,-0.1 0, 0.0 -1,-0.1 -0.426 87.6 38.0 -80.0 165.8 60.7 54.3 33.4 277 398 A G T 3 S+ 0 0 55 1,-0.2 2,-0.1 -2,-0.1 -2,-0.0 0.675 75.3 173.5 72.1 19.4 63.3 57.2 33.2 278 399 A E < - 0 0 26 -3,-0.5 -96,-0.2 1,-0.1 -1,-0.2 -0.389 26.8-133.1 -59.7 128.8 65.7 55.8 35.7 279 400 A T - 0 0 18 -98,-1.9 -8,-0.4 -2,-0.1 27,-0.2 -0.542 1.0-145.0 -73.6 147.9 69.0 57.7 36.1 280 401 A A - 0 0 22 1,-0.3 -12,-0.2 -2,-0.2 -1,-0.1 0.615 34.5-147.5 -84.4 -15.1 72.2 55.7 36.1 281 402 A G - 0 0 14 -13,-0.1 2,-0.4 -14,-0.1 -1,-0.3 -0.406 24.4 -75.5 74.5-159.9 73.8 58.0 38.6 282 403 A L B +S 304 0M 69 22,-2.3 22,-2.0 -2,-0.1 2,-0.3 -0.940 48.1 156.7-149.1 113.8 77.6 58.7 38.6 283 404 A L - 0 0 20 -2,-0.4 20,-0.1 -15,-0.3 3,-0.1 -0.872 34.2-141.6-133.6 103.2 80.5 56.5 39.7 284 405 A R - 0 0 59 18,-0.4 5,-0.1 -2,-0.3 -2,-0.0 -0.372 34.1 -91.3 -61.8 136.2 83.7 57.5 38.0 285 406 A N > - 0 0 64 1,-0.1 3,-1.8 2,-0.1 4,-0.2 -0.276 32.4-131.1 -46.1 129.1 86.1 54.6 37.0 286 407 A W G > S+ 0 0 59 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.745 102.4 71.2 -62.3 -25.4 88.5 53.9 39.9 287 408 A R G 3 S+ 0 0 194 1,-0.3 -1,-0.3 -32,-0.1 -2,-0.1 0.689 98.7 50.6 -64.4 -17.4 91.5 53.9 37.6 288 409 A R G < S+ 0 0 150 -3,-1.8 -1,-0.3 2,-0.1 2,-0.3 0.422 89.3 116.6 -98.1 -5.0 90.9 57.7 37.2 289 410 A W < - 0 0 27 -3,-1.6 -34,-0.1 -4,-0.2 -3,-0.0 -0.492 45.8-162.3 -75.9 133.8 90.8 58.4 41.0 290 411 A R > - 0 0 131 -2,-0.3 4,-2.1 1,-0.0 3,-0.3 -0.656 38.9-105.3 -92.9 161.3 93.2 60.5 43.0 291 412 A P H > S+ 0 0 92 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.786 121.3 56.2 -56.8 -32.1 93.4 60.2 46.8 292 413 A I H > S+ 0 0 21 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.876 107.7 48.0 -68.6 -38.5 91.5 63.5 47.3 293 414 A E H > S+ 0 0 48 -3,-0.3 4,-2.5 2,-0.2 5,-0.2 0.926 109.6 51.3 -69.1 -47.2 88.6 62.2 45.1 294 415 A Q H X S+ 0 0 22 -4,-2.1 4,-1.3 1,-0.2 -1,-0.2 0.913 112.8 48.4 -52.1 -45.2 88.4 58.9 47.0 295 416 A A H X S+ 0 0 4 -4,-1.8 4,-0.9 2,-0.2 3,-0.2 0.913 109.7 49.0 -64.6 -47.5 88.2 60.9 50.2 296 417 A T H ><>S+ 0 0 35 -4,-2.4 5,-2.1 1,-0.2 3,-0.7 0.893 108.7 55.2 -63.1 -37.6 85.5 63.4 49.1 297 418 A M H ><5S+ 0 0 1 -4,-2.5 3,-2.1 3,-0.3 -1,-0.2 0.843 97.4 64.8 -55.7 -35.5 83.4 60.4 47.9 298 419 A S H 3<5S+ 0 0 0 -4,-1.3 -1,-0.2 1,-0.3 -103,-0.2 0.803 107.9 40.4 -63.4 -30.6 83.7 59.0 51.4 299 420 A F T <<5S- 0 0 21 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.019 130.9 -94.6-103.3 26.6 81.7 62.0 52.6 300 421 A G T < 5S+ 0 0 0 -3,-2.1 -112,-2.2 1,-0.2 2,-0.3 0.702 83.2 117.3 77.2 27.3 79.4 61.9 49.6 301 422 A Y < + 0 0 69 -5,-2.1 -1,-0.2 -8,-0.1 -2,-0.1 -0.916 64.4 32.6-117.4 152.9 80.7 64.3 46.9 302 423 A G S S+ 0 0 29 -2,-0.3 -18,-0.4 1,-0.2 2,-0.3 0.409 108.8 72.4 87.1 -1.9 81.9 63.4 43.4 303 424 A L - 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