==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PENICILLIN-BINDING PROTEIN 25-APR-12 3VSL . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR H.YOSHIDA,J.R.TAME,S.Y.PARK . 1262 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55019.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 829 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 217 17.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 90 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 125 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 304 24.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 1.3 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 10 7 1 2 1 2 3 8 5 3 0 2 1 0 0 0 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 . 9 4 7 1 3 5 5 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 2 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 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 46 A A 0 0 84 0, 0.0 2,-0.1 0, 0.0 513,-0.0 0.000 360.0 360.0 360.0 69.4 20.7 -10.4 -20.5 2 47 A Q - 0 0 66 263,-0.1 20,-0.0 1,-0.1 513,-0.0 -0.345 360.0-132.5 -62.5 126.5 24.3 -11.5 -19.6 3 48 A G - 0 0 18 -2,-0.1 2,-0.4 1,-0.0 -1,-0.1 -0.167 8.7-130.7 -82.4 175.7 26.2 -8.8 -17.6 4 49 A S + 0 0 52 18,-0.1 2,-0.5 239,-0.1 18,-0.2 -0.836 28.5 161.4-141.9 94.5 29.7 -7.5 -18.1 5 50 A H E -A 21 0A 13 16,-1.6 16,-2.8 -2,-0.4 2,-0.1 -0.956 40.0-125.4-114.2 118.0 32.4 -7.0 -15.4 6 51 A Y E +A 20 0A 155 -2,-0.5 14,-0.3 14,-0.3 175,-0.1 -0.374 37.2 168.2 -60.7 124.4 36.0 -6.6 -16.7 7 52 A K E + 0 0 63 12,-4.3 2,-0.3 1,-0.3 13,-0.2 0.760 56.2 13.5-111.0 -32.8 38.0 -9.3 -15.0 8 53 A Q E -A 19 0A 34 11,-1.3 11,-2.3 2,-0.0 2,-0.5 -0.968 50.7-174.1-158.8 122.5 41.4 -9.5 -16.7 9 54 A I E -A 18 0A 114 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.962 10.4-177.2-124.5 114.6 43.3 -7.4 -19.1 10 55 A I E -A 17 0A 80 7,-2.3 7,-2.4 -2,-0.5 2,-0.5 -0.940 12.8-154.5-113.4 124.5 46.7 -8.6 -20.6 11 56 A K E +A 16 0A 158 -2,-0.5 5,-0.2 5,-0.2 3,-0.1 -0.792 21.3 164.8 -86.3 128.0 48.9 -6.7 -22.9 12 57 A N - 0 0 122 3,-2.9 -1,-0.1 -2,-0.5 4,-0.1 0.328 63.8 -52.3-100.2-111.6 51.1 -8.8 -25.1 13 58 A D S S- 0 0 148 -2,-0.1 -1,-0.1 0, 0.0 236,-0.0 0.750 116.1 -23.0 -91.3 -98.2 52.6 -6.9 -28.0 14 59 A E S S+ 0 0 92 -3,-0.1 236,-3.4 235,-0.0 2,-0.4 0.313 124.9 90.6 -93.5 4.8 50.1 -5.0 -30.2 15 60 A N E - B 0 249A 43 234,-0.2 -3,-2.9 2,-0.0 2,-0.4 -0.853 54.8-174.7-100.8 136.1 47.5 -7.4 -28.9 16 61 A I E -AB 11 248A 43 232,-3.4 232,-3.4 -2,-0.4 2,-0.4 -0.984 9.6-157.8-128.9 123.8 45.4 -6.8 -25.7 17 62 A T E -AB 10 247A 34 -7,-2.4 -7,-2.3 -2,-0.4 2,-0.4 -0.845 6.6-166.0-108.0 136.1 43.1 -9.5 -24.4 18 63 A V E -AB 9 246A 10 228,-3.4 228,-2.6 -2,-0.4 2,-0.4 -0.953 4.8-166.6-127.0 133.8 40.1 -8.8 -22.2 19 64 A N E -AB 8 245A 14 -11,-2.3 -12,-4.3 -2,-0.4 -11,-1.3 -0.967 4.9-164.4-122.5 135.3 37.9 -11.1 -20.1 20 65 A E E -AB 6 244A 9 224,-2.8 224,-1.7 -2,-0.4 -14,-0.3 -0.952 17.2-130.1-118.9 132.7 34.6 -10.3 -18.5 21 66 A S E -A 5 0A 13 -16,-2.8 -16,-1.6 -2,-0.4 221,-0.1 -0.421 23.2-161.3 -70.1 154.1 32.7 -12.2 -15.8 22 67 A V - 0 0 8 219,-0.3 219,-0.4 -18,-0.2 -18,-0.1 -0.957 32.9 -78.9-135.4 155.4 29.1 -13.0 -16.4 23 68 A P - 0 0 1 0, 0.0 245,-2.1 0, 0.0 219,-0.1 -0.194 42.6-124.6 -60.1 140.9 26.4 -13.9 -13.8 24 69 A R - 0 0 26 243,-0.2 216,-0.2 1,-0.1 215,-0.1 -0.343 38.1 -90.9 -70.4 163.3 26.3 -17.5 -12.5 25 70 A G - 0 0 0 214,-2.9 245,-0.2 244,-0.3 244,-0.2 -0.353 47.7-104.4 -73.6 160.5 23.0 -19.5 -12.9 26 71 A R - 0 0 8 242,-0.2 245,-3.1 -2,-0.1 2,-0.5 -0.389 16.8-132.3 -86.1 160.0 20.5 -19.3 -10.1 27 72 A I E +De 36 271B 0 9,-1.9 8,-3.2 243,-0.2 9,-2.4 -0.967 31.6 179.2-111.1 126.8 19.6 -21.9 -7.5 28 73 A L E -De 34 272B 5 243,-2.8 245,-3.1 -2,-0.5 6,-0.2 -0.897 25.3-113.0-128.7 159.1 15.9 -22.5 -7.0 29 74 A D > - 0 0 0 4,-1.8 3,-1.2 -2,-0.3 247,-0.2 -0.105 47.5 -86.7 -82.6-178.4 13.7 -24.7 -4.9 30 75 A R T 3 S+ 0 0 76 245,-3.0 246,-0.1 1,-0.3 -1,-0.1 0.623 130.9 44.1 -69.4 -6.6 11.5 -27.6 -6.1 31 76 A N T 3 S- 0 0 98 244,-0.4 -1,-0.3 2,-0.1 245,-0.1 0.432 122.6 -99.0-118.1 -2.9 8.7 -25.1 -6.8 32 77 A G < + 0 0 22 -3,-1.2 2,-0.3 1,-0.3 -2,-0.1 0.359 66.9 149.0 105.3 -5.2 10.7 -22.3 -8.4 33 78 A K - 0 0 74 1,-0.1 -4,-1.8 -5,-0.1 -1,-0.3 -0.470 55.0-113.7 -58.0 119.7 11.3 -19.9 -5.5 34 79 A V E +D 28 0B 31 -2,-0.3 -6,-0.2 -6,-0.2 155,-0.2 -0.346 43.2 167.5 -53.6 126.6 14.7 -18.2 -6.1 35 80 A L E S+ 0 0 1 -8,-3.2 2,-0.4 1,-0.4 154,-0.4 0.700 70.8 24.6-111.2 -37.4 17.1 -19.2 -3.4 36 81 A V E S+D 27 0B 0 -9,-2.4 -9,-1.9 151,-0.1 -1,-0.4 -0.995 73.2 151.9-132.8 128.9 20.3 -17.9 -4.9 37 82 A D E -H 186 0C 45 149,-1.8 149,-1.8 -2,-0.4 2,-0.3 -0.626 36.8 -98.2-136.1-167.6 20.5 -15.1 -7.4 38 83 A N E -H 185 0C 28 147,-0.2 2,-0.4 -2,-0.2 147,-0.2 -0.842 22.8-166.0-126.4 160.3 22.9 -12.4 -8.5 39 84 A A E -H 184 0C 8 145,-1.2 145,-1.2 -2,-0.3 2,-0.5 -0.986 22.1-130.3-147.5 130.6 23.5 -8.8 -7.7 40 85 A S E +H 183 0C 30 -2,-0.4 119,-2.4 143,-0.2 2,-0.4 -0.728 40.7 179.5 -81.2 125.9 25.6 -6.1 -9.4 41 86 A K E -HI 182 158C 32 141,-2.1 141,-3.3 -2,-0.5 2,-0.3 -0.976 30.1-140.8-135.6 142.0 27.5 -4.4 -6.6 42 87 A M E -HI 181 157C 21 115,-2.0 115,-0.9 -2,-0.4 2,-0.5 -0.761 20.7-153.1 -89.3 141.8 30.1 -1.7 -6.2 43 88 A A E -HI 180 156C 4 137,-2.4 137,-0.7 -2,-0.3 2,-0.5 -0.969 7.5-167.8-122.2 118.8 32.8 -2.4 -3.6 44 89 A I E +HI 179 155C 4 111,-2.4 110,-3.0 -2,-0.5 111,-1.4 -0.905 14.7 177.6-104.1 125.2 34.4 0.5 -1.9 45 90 A T E -HI 178 153C 20 133,-1.8 133,-1.6 -2,-0.5 2,-0.4 -0.899 22.6-139.1-126.8 155.1 37.5 -0.3 0.1 46 91 A Y E -HI 177 152C 6 106,-2.5 106,-3.5 -2,-0.3 2,-0.5 -0.929 7.4-163.3-111.1 142.1 40.1 1.6 2.1 47 92 A T E - I 0 151C 43 129,-1.1 2,-0.4 -2,-0.4 102,-0.1 -0.922 16.5-150.8-124.6 100.8 43.8 0.8 1.9 48 93 A R - 0 0 33 102,-0.6 102,-0.1 -2,-0.5 128,-0.1 -0.588 14.2-131.6 -81.1 127.3 45.5 2.4 4.9 49 94 A G > - 0 0 32 -2,-0.4 3,-0.6 2,-0.1 -1,-0.1 0.052 23.0-101.4 -69.8 179.1 49.2 3.4 4.4 50 95 A R T 3 S+ 0 0 229 1,-0.3 2,-0.8 99,-0.0 -1,-0.1 0.980 120.1 29.4 -62.9 -60.3 52.2 2.8 6.6 51 96 A K T 3 S+ 0 0 197 2,-0.0 2,-0.5 0, 0.0 -1,-0.3 -0.613 86.5 140.1-102.3 71.0 52.3 6.3 8.1 52 97 A T < - 0 0 38 -2,-0.8 -4,-0.0 -3,-0.6 0, 0.0 -0.969 38.4-145.0-117.2 125.2 48.6 7.2 8.0 53 98 A T > - 0 0 56 -2,-0.5 4,-1.1 1,-0.1 -4,-0.1 0.126 21.9-116.2 -80.2-173.8 47.1 9.0 11.0 54 99 A Q H > S+ 0 0 92 2,-0.2 4,-2.4 3,-0.1 5,-0.2 0.773 120.2 49.8 -90.7 -37.0 43.8 9.0 12.8 55 100 A S H > S+ 0 0 97 2,-0.2 4,-1.1 1,-0.2 5,-0.1 0.828 109.5 56.1 -64.5 -32.6 43.1 12.7 11.9 56 101 A E H > S+ 0 0 91 2,-0.2 4,-1.7 1,-0.2 3,-0.4 0.976 112.3 39.0 -59.9 -57.9 44.0 11.5 8.4 57 102 A M H X S+ 0 0 1 -4,-1.1 4,-3.1 1,-0.2 -2,-0.2 0.827 108.9 58.4 -66.7 -39.9 41.3 8.8 8.3 58 103 A L H X S+ 0 0 27 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.827 107.8 51.3 -61.1 -30.8 38.5 10.7 10.2 59 104 A D H X S+ 0 0 83 -4,-1.1 4,-2.1 -3,-0.4 3,-0.4 0.969 111.5 42.9 -70.6 -56.7 38.8 13.3 7.4 60 105 A T H X S+ 0 0 4 -4,-1.7 4,-2.9 1,-0.2 -2,-0.2 0.931 112.4 56.5 -50.3 -48.8 38.5 10.8 4.5 61 106 A A H X S+ 0 0 0 -4,-3.1 4,-1.0 1,-0.2 -1,-0.2 0.842 106.3 50.9 -52.1 -39.8 35.7 9.1 6.5 62 107 A E H >X S+ 0 0 99 -4,-1.4 4,-1.3 -3,-0.4 3,-0.7 0.949 112.5 42.5 -63.6 -55.6 33.9 12.4 6.6 63 108 A K H 3< S+ 0 0 110 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.860 112.0 58.3 -59.5 -33.6 34.0 13.1 2.9 64 109 A L H >X S+ 0 0 0 -4,-2.9 4,-0.8 -5,-0.3 3,-0.6 0.788 101.8 54.9 -67.4 -27.3 33.2 9.4 2.5 65 110 A S H << S+ 0 0 23 -4,-1.0 3,-0.5 -3,-0.7 2,-0.3 0.862 97.6 60.1 -74.1 -37.7 29.9 9.9 4.4 66 111 A K T 3< S+ 0 0 197 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.1 0.087 111.9 44.7 -77.5 30.8 28.6 12.7 2.3 67 112 A L T <4 S+ 0 0 52 -3,-0.6 2,-0.3 1,-0.5 -1,-0.2 0.510 117.4 20.7-149.7 -29.4 28.7 10.2 -0.6 68 113 A I < - 0 0 29 -4,-0.8 -1,-0.5 -3,-0.5 2,-0.2 -0.984 69.1-123.3-149.1 149.6 27.3 6.8 0.6 69 114 A K - 0 0 164 -2,-0.3 2,-0.3 -3,-0.1 -3,-0.0 -0.633 25.6-157.9 -91.2 155.2 25.0 5.7 3.4 70 115 A M - 0 0 25 -2,-0.2 2,-0.4 -5,-0.0 85,-0.1 -0.852 20.8-112.8-125.6 160.5 26.1 3.1 6.0 71 116 A D - 0 0 132 -2,-0.3 3,-0.2 1,-0.2 0, 0.0 -0.828 29.0-148.8 -91.6 137.1 24.3 0.7 8.3 72 117 A T > + 0 0 60 -2,-0.4 2,-3.6 1,-0.2 3,-1.2 0.988 69.0 78.1 -66.4 -81.9 24.8 1.6 11.9 73 118 A K T 3 S+ 0 0 191 1,-0.3 -1,-0.2 2,-0.0 3,-0.0 -0.014 71.0 79.3 -55.2 58.2 24.8 -1.4 14.3 74 119 A K T 3 S+ 0 0 144 -2,-3.6 -1,-0.3 -3,-0.2 -2,-0.1 0.285 75.4 109.3-107.0 -16.3 28.2 -2.8 13.8 75 120 A I < - 0 0 23 -3,-1.2 2,-0.2 1,-0.1 63,-0.1 -0.280 59.7-154.1 -55.7 129.6 29.1 0.0 16.1 76 121 A T > - 0 0 69 1,-0.1 4,-1.6 -3,-0.0 5,-0.2 -0.602 29.9-106.6-101.4 166.2 30.2 -1.0 19.6 77 122 A E H > S+ 0 0 127 1,-0.2 4,-2.2 -2,-0.2 3,-0.3 0.925 123.5 50.5 -54.6 -44.7 30.0 0.9 22.9 78 123 A R H > S+ 0 0 159 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.895 104.1 57.8 -65.5 -39.0 33.7 1.3 22.8 79 124 A D H > S+ 0 0 33 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.877 110.8 43.6 -51.5 -43.3 33.6 2.6 19.2 80 125 A K H X S+ 0 0 54 -4,-1.6 4,-2.0 -3,-0.3 -1,-0.2 0.857 113.0 50.4 -74.1 -40.5 31.3 5.4 20.4 81 126 A K H X S+ 0 0 35 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.874 115.2 44.1 -67.2 -37.6 33.3 6.1 23.5 82 127 A D H X S+ 0 0 53 -4,-3.1 4,-2.7 2,-0.2 -2,-0.2 0.951 112.4 50.8 -71.6 -47.7 36.4 6.3 21.4 83 128 A F H X S+ 0 0 4 -4,-2.6 4,-1.7 -5,-0.3 -2,-0.2 0.827 109.7 53.2 -55.3 -35.4 34.8 8.4 18.7 84 129 A W H X S+ 0 0 0 -4,-2.0 4,-3.3 2,-0.2 -1,-0.2 0.894 109.1 45.8 -68.6 -44.0 33.5 10.8 21.4 85 130 A I H < S+ 0 0 38 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.907 113.9 52.2 -65.9 -39.0 36.9 11.4 22.9 86 131 A Q H < S+ 0 0 67 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.839 118.2 36.0 -57.8 -40.5 38.1 11.8 19.3 87 132 A L H < S+ 0 0 52 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.791 126.3 35.6 -89.0 -30.6 35.4 14.4 18.6 88 133 A H X + 0 0 63 -4,-3.3 4,-2.5 1,-0.1 5,-0.2 -0.355 61.4 147.6-124.1 58.4 35.3 16.1 22.0 89 134 A P H > S+ 0 0 80 0, 0.0 4,-1.7 0, 0.0 -1,-0.1 0.792 78.2 52.1 -65.6 -28.9 38.9 16.3 23.5 90 135 A K H > S+ 0 0 197 2,-0.2 4,-1.0 -3,-0.2 -2,-0.1 0.913 113.6 43.9 -68.5 -41.6 38.2 19.6 25.2 91 136 A K H 4 S+ 0 0 105 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.858 114.8 49.9 -70.3 -36.2 35.1 18.1 26.8 92 137 A A H >X S+ 0 0 4 -4,-2.5 3,-0.8 1,-0.2 4,-0.5 0.808 101.7 60.9 -74.6 -35.3 36.8 14.9 27.7 93 138 A K H >< S+ 0 0 125 -4,-1.7 3,-1.6 1,-0.2 -1,-0.2 0.884 95.0 63.3 -59.0 -40.1 39.9 16.5 29.3 94 139 A A G >< S+ 0 0 68 -4,-1.0 3,-0.6 1,-0.3 -1,-0.2 0.747 98.8 53.7 -63.9 -25.2 37.7 18.2 32.0 95 140 A M G <4 S+ 0 0 51 -3,-0.8 -1,-0.3 -4,-0.4 3,-0.2 0.680 110.0 48.9 -81.5 -17.1 36.6 14.9 33.4 96 141 A M G S+ 0 0 105 -3,-0.6 4,-1.0 1,-0.2 -1,-0.2 0.877 77.3 42.8 -65.5 -38.2 41.8 16.8 35.6 98 143 A K H > S+ 0 0 141 -3,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.894 115.5 48.7 -75.5 -39.3 43.5 14.8 38.3 99 144 A E H 4 S+ 0 0 20 2,-0.2 -2,-0.2 1,-0.2 -1,-0.2 0.818 106.5 53.9 -73.9 -34.1 44.8 12.0 36.0 100 145 A Q H X S+ 0 0 69 -4,-2.2 4,-0.6 1,-0.2 3,-0.4 0.853 112.0 48.5 -65.0 -33.2 46.2 14.4 33.3 101 146 A A H < S+ 0 0 68 -4,-1.0 3,-0.3 -5,-0.2 -2,-0.2 0.843 113.7 44.7 -72.0 -37.2 48.1 15.9 36.2 102 147 A M T X S+ 0 0 42 -4,-1.7 6,-2.1 1,-0.2 4,-0.8 0.295 98.8 72.4 -93.5 10.0 49.2 12.5 37.4 103 148 A L T 4 S+ 0 0 46 -3,-0.4 -1,-0.2 4,-0.2 -2,-0.2 0.750 105.7 38.6 -84.2 -31.3 50.1 11.4 33.9 104 149 A A T < S+ 0 0 93 -4,-0.6 -2,-0.2 -3,-0.3 -1,-0.1 0.393 107.3 64.1 -98.5 -2.2 53.1 13.8 34.1 105 150 A D T 4 S- 0 0 118 -4,-0.1 -2,-0.2 3,-0.1 -3,-0.1 0.907 107.7-129.2 -68.4 -49.9 53.6 12.7 37.7 106 151 A G S < S+ 0 0 58 -4,-0.8 -3,-0.1 2,-0.2 -4,-0.1 0.302 76.4 125.2 102.5 4.8 54.3 9.4 36.2 107 152 A S S S+ 0 0 63 -5,-0.5 2,-0.3 1,-0.1 -4,-0.2 0.888 75.5 28.9 -59.0 -38.3 51.9 8.1 38.8 108 153 A I S S- 0 0 19 -6,-2.1 -2,-0.2 -9,-0.2 2,-0.2 -0.919 71.5-139.3-125.6 149.0 50.0 6.6 35.9 109 154 A K >> - 0 0 142 -2,-0.3 4,-1.1 1,-0.1 3,-1.1 -0.515 37.6-106.1 -88.1 169.8 50.7 5.2 32.4 110 155 A Q H 3> S+ 0 0 102 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.838 114.5 71.1 -62.8 -32.4 48.4 5.9 29.5 111 156 A D H 34 S+ 0 0 111 1,-0.3 -1,-0.2 2,-0.2 -3,-0.0 0.646 108.4 32.2 -65.8 -16.4 47.1 2.4 29.6 112 157 A Q H <> S+ 0 0 86 -3,-1.1 4,-0.7 2,-0.1 -1,-0.3 0.540 115.0 59.1-112.1 -17.6 45.2 3.1 32.9 113 158 A Y H >X S+ 0 0 17 -4,-1.1 4,-1.6 1,-0.2 3,-1.0 0.945 104.0 51.6 -71.0 -49.8 44.4 6.7 32.1 114 159 A D H 3X S+ 0 0 66 -4,-3.3 4,-0.8 1,-0.2 -1,-0.2 0.718 105.7 57.7 -57.7 -22.0 42.6 5.6 29.0 115 160 A K H 3> S+ 0 0 109 -5,-0.3 4,-0.7 2,-0.2 -1,-0.2 0.753 107.1 44.2 -85.4 -24.6 40.5 3.1 31.0 116 161 A Q H < S+ 0 0 23 -4,-0.8 3,-0.7 -5,-0.2 -2,-0.2 0.789 104.8 62.4 -78.3 -30.7 36.1 5.3 29.3 119 164 A S H 3< S+ 0 0 68 -4,-0.7 2,-0.2 1,-0.2 -1,-0.2 0.738 96.4 58.8 -68.0 -25.1 34.5 4.7 32.6 120 165 A K T 3< S+ 0 0 77 -4,-0.8 2,-0.4 -3,-0.2 -1,-0.2 -0.194 81.1 107.8-103.2 46.9 33.0 8.2 32.9 121 166 A I < + 0 0 4 -3,-0.7 -40,-0.1 -2,-0.2 -3,-0.0 -0.974 27.3 109.7-131.9 133.5 30.8 8.3 29.8 122 167 A R S > S+ 0 0 171 -2,-0.4 3,-1.7 -41,-0.0 4,-0.3 0.169 75.0 32.7-157.0 -91.2 27.0 8.1 29.5 123 168 A K G > S+ 0 0 162 1,-0.3 3,-0.6 2,-0.2 4,-0.3 0.652 112.6 66.3 -64.6 -17.4 24.5 10.9 28.5 124 169 A S G 3 S+ 0 0 10 1,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.543 82.7 75.1 -82.9 -8.5 27.3 12.2 26.2 125 170 A Q G < S+ 0 0 19 -3,-1.7 3,-0.4 1,-0.2 -1,-0.2 0.808 94.0 52.4 -65.2 -30.6 26.9 9.0 24.1 126 171 A L S X S+ 0 0 97 -3,-0.6 3,-2.0 -4,-0.3 4,-0.3 0.678 82.7 90.0 -80.4 -18.5 23.7 10.5 22.8 127 172 A D T 3 S+ 0 0 90 -4,-0.3 -1,-0.2 1,-0.3 -2,-0.1 0.294 100.0 33.8 -58.4 12.2 25.6 13.7 21.9 128 173 A E T 3 S+ 0 0 1 -3,-0.4 6,-0.8 5,-0.0 -1,-0.3 0.232 72.4 109.1-160.9 6.4 26.2 12.0 18.5 129 174 A L < + 0 0 87 -3,-2.0 2,-1.0 4,-0.1 -2,-0.1 0.471 50.5 124.0 -62.7 -4.1 23.1 10.0 18.0 130 175 A S S >> S- 0 0 35 -4,-0.3 3,-2.5 1,-0.2 4,-1.1 -0.589 72.2-141.6 -42.5 97.1 23.2 12.9 15.6 131 176 A S H 3> S+ 0 0 87 -2,-1.0 4,-1.5 1,-0.3 -1,-0.2 0.724 96.6 69.5 -57.8 -21.6 22.9 10.2 13.0 132 177 A K H 3> S+ 0 0 164 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.867 100.5 48.4 -60.0 -38.6 25.4 12.2 10.9 133 178 A D H <> S+ 0 0 45 -3,-2.5 4,-2.1 2,-0.2 3,-0.3 0.946 107.0 51.3 -67.2 -54.4 28.0 11.3 13.5 134 179 A L H X S+ 0 0 15 -4,-1.1 4,-2.2 -6,-0.8 -1,-0.2 0.818 105.4 60.7 -56.2 -30.8 27.3 7.5 13.7 135 180 A Q H X S+ 0 0 46 -4,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.950 106.3 43.7 -60.3 -51.8 27.6 7.5 9.9 136 181 A V H X S+ 0 0 16 -4,-1.3 4,-3.0 -3,-0.3 -2,-0.2 0.880 114.1 51.3 -60.1 -40.9 31.2 8.8 9.9 137 182 A L H X S+ 0 0 2 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.841 104.6 59.0 -64.2 -37.0 32.0 6.3 12.8 138 183 A A H X S+ 0 0 5 -4,-2.2 4,-0.8 -5,-0.2 -2,-0.2 0.943 114.3 34.5 -56.8 -52.5 30.5 3.5 10.7 139 184 A I H >X S+ 0 0 0 -4,-1.8 4,-1.6 1,-0.2 3,-0.9 0.966 116.0 56.3 -66.9 -52.7 32.9 4.1 7.9 140 185 A F H 3X S+ 0 0 15 -4,-3.0 4,-1.0 1,-0.3 -2,-0.2 0.755 99.6 58.5 -52.0 -35.9 35.8 5.1 10.1 141 186 A R H 3< S+ 0 0 61 -4,-2.0 3,-0.4 1,-0.2 -1,-0.3 0.899 106.5 48.0 -69.2 -36.3 35.8 1.9 12.2 142 187 A E H X< S+ 0 0 24 -3,-0.9 3,-1.3 -4,-0.8 -2,-0.2 0.891 104.9 58.5 -70.8 -38.8 36.3 -0.3 9.1 143 188 A M H 3< S+ 0 0 0 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.750 114.6 38.8 -58.0 -26.3 39.2 1.9 7.9 144 189 A N T 3< S+ 0 0 57 -4,-1.0 2,-1.1 -3,-0.4 -1,-0.3 0.377 97.6 91.5 -98.5 0.1 40.9 1.1 11.2 145 190 A A S < S+ 0 0 51 -3,-1.3 2,-0.3 -4,-0.2 -1,-0.1 -0.482 85.5 13.3 -98.4 63.7 39.7 -2.5 11.1 146 191 A G S S- 0 0 38 -2,-1.1 6,-0.1 -3,-0.1 2,-0.0 -0.995 87.9 -28.2 162.6-174.6 42.5 -4.3 9.4 147 192 A T - 0 0 36 -2,-0.3 -99,-0.4 4,-0.1 847,-0.1 -0.312 51.0-119.5 -77.8 156.9 45.9 -4.9 8.0 148 193 A V S S+ 0 0 67 1,-0.2 -100,-0.3 -101,-0.1 -1,-0.1 0.989 105.8 27.6 -62.9 -74.4 48.1 -2.0 6.7 149 194 A L S S+ 0 0 114 -102,-0.1 -1,-0.2 2,-0.1 -100,-0.1 0.687 104.0 99.8 -63.7 -17.8 48.8 -2.8 3.0 150 195 A D S S- 0 0 67 -102,-0.1 -102,-0.6 1,-0.1 2,-0.2 -0.493 76.7-124.0 -74.7 134.6 45.5 -4.7 2.7 151 196 A P E -I 47 0C 64 0, 0.0 2,-0.5 0, 0.0 -104,-0.3 -0.534 26.4-143.3 -72.5 148.3 42.5 -2.9 1.2 152 197 A Q E -I 46 0C 45 -106,-3.5 -106,-2.5 -2,-0.2 2,-0.1 -0.956 9.3-123.6-126.2 121.0 39.4 -2.9 3.5 153 198 A M E +I 45 0C 91 -2,-0.5 -108,-0.3 -108,-0.3 3,-0.1 -0.342 32.6 166.4 -63.7 128.5 35.7 -3.3 2.5 154 199 A I E S+ 0 0 4 -110,-3.0 2,-0.3 1,-0.4 -109,-0.2 0.735 70.3 1.0-110.6 -40.6 33.6 -0.4 3.7 155 200 A K E -I 44 0C 53 -111,-1.4 -111,-2.4 -85,-0.1 -1,-0.4 -0.947 48.6-179.0-151.9 131.4 30.5 -1.0 1.6 156 201 A N E +I 43 0C 44 -2,-0.3 2,-0.3 -113,-0.2 -113,-0.2 -0.790 36.2 148.8-124.5 87.5 29.5 -3.7 -0.9 157 202 A E E -I 42 0C 98 -115,-0.9 -115,-2.0 -2,-0.4 -2,-0.1 -0.790 53.0 -75.3-125.2 165.8 26.0 -2.7 -2.1 158 203 A D E -I 41 0C 86 -2,-0.3 2,-0.4 -117,-0.2 -117,-0.3 -0.265 52.8-176.0 -56.7 132.1 23.7 -3.0 -5.1 159 204 A V - 0 0 15 -119,-2.4 -119,-0.1 -3,-0.0 2,-0.1 -0.981 19.8-132.2-133.5 146.8 24.7 -0.5 -7.8 160 205 A S > - 0 0 16 -2,-0.4 4,-1.7 1,-0.1 5,-0.1 -0.360 30.6-110.3 -83.6 172.0 23.3 0.6 -11.1 161 206 A E H > S+ 0 0 162 2,-0.2 4,-0.7 1,-0.2 -1,-0.1 0.823 121.5 39.6 -71.1 -32.9 25.3 0.9 -14.3 162 207 A K H > S+ 0 0 148 2,-0.2 4,-1.6 3,-0.1 -1,-0.2 0.782 108.9 61.1 -87.6 -33.1 24.9 4.7 -14.2 163 208 A E H >> S+ 0 0 103 2,-0.2 4,-1.5 1,-0.2 3,-0.8 0.962 106.9 45.1 -54.5 -54.5 25.3 5.0 -10.4 164 209 A Y H 3X S+ 0 0 51 -4,-1.7 4,-1.9 1,-0.3 5,-0.3 0.857 109.2 59.7 -59.2 -35.3 28.9 3.6 -10.7 165 210 A A H 3< S+ 0 0 76 -4,-0.7 4,-0.3 1,-0.2 -1,-0.3 0.825 109.0 41.6 -61.9 -35.5 29.4 5.9 -13.6 166 211 A A H << S+ 0 0 69 -4,-1.6 4,-0.3 -3,-0.8 -1,-0.2 0.798 125.5 27.3 -81.9 -31.1 28.7 9.0 -11.5 167 212 A V H X S+ 0 0 33 -4,-1.5 4,-1.2 -5,-0.1 5,-0.2 0.626 93.5 82.4-114.9 -20.5 30.5 8.2 -8.3 168 213 A S H X S+ 0 0 23 -4,-1.9 4,-2.8 -5,-0.2 3,-0.2 0.899 98.4 43.3 -64.4 -43.7 33.5 5.8 -8.8 169 214 A Q H > S+ 0 0 149 -5,-0.3 4,-1.2 -4,-0.3 -1,-0.2 0.919 115.6 49.0 -65.0 -43.5 35.9 8.5 -9.9 170 215 A Q H 4 S+ 0 0 95 -4,-0.3 4,-0.3 2,-0.2 -1,-0.2 0.569 113.8 46.6 -80.0 -8.8 34.9 10.9 -7.2 171 216 A L H >< S+ 0 0 0 -4,-1.2 3,-1.1 -3,-0.2 6,-0.2 0.854 110.9 52.9 -84.6 -49.7 35.2 8.1 -4.6 172 217 A S H 3< S+ 0 0 52 -4,-2.8 -2,-0.2 1,-0.3 4,-0.2 0.644 95.1 70.4 -58.7 -20.7 38.6 7.1 -6.1 173 218 A K T 3< S+ 0 0 170 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.1 0.934 81.9 85.5 -64.9 -44.2 39.8 10.7 -5.7 174 219 A L S X S- 0 0 25 -3,-1.1 3,-1.3 -4,-0.3 2,-0.4 -0.248 97.9 -97.4 -56.9 140.9 39.9 10.3 -1.9 175 220 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.452 104.4 11.1 -71.4 120.4 43.1 8.8 -0.6 176 221 A G T 3 S+ 0 0 23 -2,-0.4 -129,-1.1 1,-0.3 2,-0.5 0.152 97.8 118.9 107.3 -17.4 42.9 5.1 0.1 177 222 A V E < +H 46 0C 1 -3,-1.3 2,-0.3 -6,-0.2 -1,-0.3 -0.709 33.0 170.7 -90.3 124.1 39.6 4.5 -1.6 178 223 A N E -H 45 0C 90 -133,-1.6 -133,-1.8 -2,-0.5 2,-0.3 -0.906 14.7-153.0-122.8 161.4 39.1 2.2 -4.6 179 224 A T E +H 44 0C 24 -2,-0.3 2,-0.3 -135,-0.2 -135,-0.2 -0.940 14.2 171.9-130.0 152.4 36.0 1.0 -6.3 180 225 A S E -H 43 0C 58 -137,-0.7 -137,-2.4 -2,-0.3 2,-0.4 -0.977 30.4-122.3-153.4 154.4 35.1 -2.1 -8.4 181 226 A M E -H 42 0C 51 -2,-0.3 2,-0.3 -139,-0.2 -139,-0.2 -0.795 39.6-176.8 -92.8 142.0 32.0 -3.7 -9.8 182 227 A D E -H 41 0C 14 -141,-3.3 -141,-2.1 -2,-0.4 2,-0.4 -0.983 31.4-124.7-144.4 153.4 31.4 -7.2 -8.6 183 228 A W E +H 40 0C 33 -2,-0.3 2,-0.4 -143,-0.2 -143,-0.2 -0.804 37.2 178.9 -88.4 133.0 29.1 -10.2 -9.0 184 229 A D E -H 39 0C 46 -145,-1.2 -145,-1.2 -2,-0.4 2,-0.2 -0.996 29.8-119.6-141.4 132.8 27.7 -11.2 -5.7 185 230 A R E -H 38 0C 13 -2,-0.4 2,-0.3 -147,-0.2 -147,-0.2 -0.499 28.2-154.9 -68.0 140.9 25.3 -14.0 -4.7 186 231 A K E -H 37 0C 95 -149,-1.8 -149,-1.8 -2,-0.2 -1,-0.0 -0.912 1.9-155.1-118.5 145.5 22.1 -12.7 -3.1 187 232 A Y > - 0 0 32 -2,-0.3 3,-2.0 -151,-0.2 -151,-0.1 -0.755 11.9-176.7-130.9 88.0 20.0 -14.8 -0.7 188 233 A P T 3 S+ 0 0 59 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.848 88.4 53.9 -52.8 -40.2 16.3 -14.0 -0.4 189 234 A Y T > S- 0 0 57 -154,-0.4 3,-2.6 1,-0.3 5,-0.1 0.139 98.1-152.4 -86.2 28.0 15.7 -16.6 2.3 190 235 A G T < S+ 0 0 33 -3,-2.0 -1,-0.3 1,-0.3 4,-0.1 -0.130 71.5 4.2 45.8-116.6 18.6 -15.0 4.3 191 236 A D T > S+ 0 0 101 -3,-0.1 3,-1.0 2,-0.1 4,-0.3 0.597 98.9 120.7 -74.2 -9.8 20.2 -17.6 6.6 192 237 A T T < S- 0 0 24 -3,-2.6 -3,-0.1 1,-0.3 89,-0.0 -0.374 92.2 -18.0 -68.9 128.3 18.2 -20.6 5.3 193 238 A L T >> S+ 0 0 0 -2,-0.2 4,-1.9 1,-0.1 3,-1.1 0.401 90.2 138.7 62.0 2.1 20.2 -23.4 3.8 194 239 A R H <> + 0 0 91 -3,-1.0 4,-1.4 1,-0.3 -2,-0.1 0.776 68.2 54.3 -47.8 -39.8 23.2 -21.0 3.3 195 240 A G H 34 S+ 0 0 22 -4,-0.3 -1,-0.3 1,-0.2 3,-0.2 0.913 110.3 47.2 -57.7 -45.0 25.7 -23.7 4.5 196 241 A I H <4 S+ 0 0 5 -3,-1.1 35,-2.2 1,-0.2 -2,-0.2 0.834 106.5 57.0 -68.5 -35.4 24.3 -26.1 1.8 197 242 A F H < S- 0 0 4 -4,-1.9 35,-1.8 33,-0.2 -1,-0.2 0.858 94.4-161.2 -64.6 -34.2 24.4 -23.5 -0.9 198 243 A G < - 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0 0 15 -3,-0.6 2,-0.3 -5,-0.2 -1,-0.2 -0.341 22.7-153.4 -59.1 143.2 30.1 -37.2 2.6 458 503 A T - 0 0 16 -119,-1.3 -8,-0.2 -117,-0.1 -10,-0.1 -0.882 16.9-152.1-112.3 151.0 31.5 -39.7 5.2 459 504 A R - 0 0 36 -2,-0.3 -12,-0.2 1,-0.3 25,-0.2 0.495 56.6-104.8 -96.5 -7.0 30.5 -43.4 5.4 460 505 A G - 0 0 3 23,-0.1 2,-0.5 -13,-0.1 -1,-0.3 -0.287 45.3 -49.2 107.3 165.7 31.3 -43.5 9.1 461 506 A Q - 0 0 43 21,-0.2 21,-0.8 -2,-0.1 2,-0.5 -0.650 52.2-175.8 -78.5 123.2 34.0 -44.8 11.4 462 507 A I - 0 0 30 -2,-0.5 3,-0.1 511,-0.2 19,-0.1 -0.769 4.6-174.4-127.0 90.5 34.8 -48.4 10.6 463 508 A E - 0 0 35 -2,-0.5 504,-0.0 1,-0.2 18,-0.0 -0.439 39.3 -77.2 -87.1 154.1 37.3 -50.1 13.0 464 509 A P - 0 0 19 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 -0.095 39.7-164.2 -45.3 140.0 38.8 -53.6 12.6 465 510 A L + 0 0 10 -3,-0.1 -31,-0.2 1,-0.1 -30,-0.1 -0.788 48.6 105.7-133.8 88.6 36.4 -56.4 13.7 466 511 A T S S+ 0 0 31 -2,-0.4 -36,-3.0 -36,-0.1 -35,-0.7 0.652 86.0 8.7-131.7 -55.1 38.4 -59.6 14.2 467 512 A N S S+ 0 0 31 -38,-0.2 496,-0.1 -37,-0.2 -38,-0.1 -0.053 102.4 81.2-140.2 34.7 39.0 -60.6 17.9 468 513 A N > + 0 0 56 1,-0.1 4,-0.6 -41,-0.0 3,-0.5 -0.765 50.1 176.9-130.0 95.6 36.9 -58.4 20.1 469 514 A P H > S+ 0 0 10 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.647 75.4 68.8 -66.6 -27.7 33.4 -60.1 19.8 470 515 A G H > S+ 0 0 23 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.922 100.8 47.8 -58.8 -45.2 32.0 -57.6 22.2 471 516 A N H > S+ 0 0 33 -3,-0.5 4,-1.8 2,-0.2 -1,-0.2 0.760 107.0 59.2 -61.6 -28.6 32.4 -55.0 19.5 472 517 A Y H X S+ 0 0 1 -4,-0.6 4,-1.5 2,-0.2 -2,-0.2 0.974 109.7 39.8 -64.1 -53.3 30.8 -57.5 17.2 473 518 A L H < S+ 0 0 7 -4,-2.5 4,-0.3 1,-0.2 -2,-0.2 0.804 110.6 59.6 -68.3 -30.8 27.6 -57.6 19.3 474 519 A D H ><>S+ 0 0 53 -4,-2.2 5,-3.0 -5,-0.2 3,-1.5 0.922 104.0 53.0 -54.9 -45.0 27.8 -53.9 19.8 475 520 A L H ><5S+ 0 0 0 -4,-1.8 3,-1.3 1,-0.3 -2,-0.2 0.879 101.6 56.6 -62.2 -40.5 27.6 -53.6 16.0 476 521 A S T 3<5S+ 0 0 2 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.578 116.2 39.8 -65.8 -6.7 24.5 -55.7 15.8 477 522 A I T < 5S- 0 0 5 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.283 119.2-103.3-129.8 6.6 23.0 -53.2 18.2 478 523 A G T < 5S+ 0 0 1 -3,-1.3 -132,-2.4 -4,-0.2 -133,-0.5 0.630 88.6 111.9 78.2 18.1 24.4 -49.9 16.9 479 524 A Q S - 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