==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE, HYDROLASE/ANTIBIOTIC 09-DEC-11 3VMA . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 1B; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.Y.HUANG,M.T.SUNG,Y.T.LAI,L.Y.CHOU,H.W.SHIH,W.C.CHENG,C.H.W . 708 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33183.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 479 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 108 15.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.7 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 . 54 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 203 28.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.8 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 2 0 3 0 2 4 1 2 2 2 0 1 1 2 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 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 0 PARALLEL BRIDGES PER LADDER . 0 6 3 4 1 4 1 0 1 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 . 6 2 0 2 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 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 72 A L 0 0 187 0, 0.0 2,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 173.7 28.1 151.8 33.8 2 73 A A > + 0 0 74 1,-0.1 3,-2.2 2,-0.0 4,-0.1 -0.454 360.0 156.4-109.7 56.3 26.4 149.6 31.2 3 74 A I T > + 0 0 114 1,-0.3 3,-1.8 -2,-0.2 4,-0.3 0.613 54.6 88.8 -61.7 -11.8 28.0 146.4 32.6 4 75 A V T >> S+ 0 0 93 1,-0.3 4,-2.0 2,-0.2 3,-1.1 0.661 70.6 78.7 -58.7 -13.6 25.1 144.5 31.1 5 76 A F H <> S+ 0 0 145 -3,-2.2 4,-1.1 1,-0.3 -1,-0.3 0.905 87.0 54.0 -61.5 -41.2 27.5 144.4 28.1 6 77 A A H <> S+ 0 0 57 -3,-1.8 4,-0.5 1,-0.2 -1,-0.3 0.610 108.3 55.9 -66.0 -10.6 29.4 141.6 29.8 7 78 A V H <> S+ 0 0 75 -3,-1.1 4,-2.6 -4,-0.3 5,-0.3 0.915 104.1 45.0 -87.8 -52.3 26.0 140.0 29.9 8 79 A L H X S+ 0 0 75 -4,-2.0 4,-0.7 1,-0.2 -2,-0.2 0.649 116.3 50.3 -69.7 -12.7 25.0 140.0 26.2 9 80 A I H X S+ 0 0 68 -4,-1.1 4,-1.1 -5,-0.2 -1,-0.2 0.754 108.4 52.2 -87.7 -30.9 28.5 138.8 25.5 10 81 A A H X S+ 0 0 43 -4,-0.5 4,-2.6 2,-0.2 -2,-0.2 0.899 113.7 42.6 -68.4 -42.2 28.1 136.0 28.1 11 82 A I H X S+ 0 0 100 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.840 111.3 55.6 -71.3 -34.0 24.8 134.9 26.5 12 83 A Y H < S+ 0 0 105 -4,-0.7 4,-0.3 -5,-0.3 -1,-0.2 0.776 112.0 45.2 -66.3 -26.3 26.5 135.3 23.1 13 84 A G H X S+ 0 0 3 -4,-1.1 4,-2.2 2,-0.2 -2,-0.2 0.871 112.3 48.5 -82.6 -42.6 29.1 132.9 24.5 14 85 A V H X S+ 0 0 103 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.919 115.4 44.9 -61.8 -44.2 26.6 130.5 26.0 15 86 A Y H < S+ 0 0 158 -4,-3.0 4,-0.4 1,-0.2 -1,-0.2 0.701 109.1 58.0 -74.2 -19.9 24.7 130.4 22.8 16 87 A L H >> S+ 0 0 4 -4,-0.3 3,-1.6 -5,-0.2 4,-1.5 0.887 99.8 56.8 -70.0 -41.9 28.0 130.1 21.0 17 88 A D H 3< S+ 0 0 12 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.794 95.9 66.7 -58.2 -28.3 28.6 127.0 23.0 18 89 A Q T 3X S+ 0 0 89 -4,-0.8 4,-1.3 1,-0.2 3,-0.4 0.808 104.9 42.2 -62.2 -30.1 25.3 125.7 21.5 19 90 A K H <> S+ 0 0 112 -3,-1.6 4,-0.9 -4,-0.4 -2,-0.2 0.766 106.0 60.1 -89.7 -29.6 27.1 125.7 18.1 20 91 A I H < S+ 0 0 1 -4,-1.5 -1,-0.2 1,-0.1 -2,-0.2 0.129 110.0 48.7 -83.0 21.2 30.3 124.2 19.3 21 92 A R H > S+ 0 0 114 -3,-0.4 4,-3.4 -5,-0.2 -2,-0.2 0.652 104.4 48.2-120.5 -58.8 28.2 121.2 20.4 22 93 A S H < S+ 0 0 97 -4,-1.3 5,-0.2 1,-0.2 -2,-0.1 0.748 119.2 47.9 -56.3 -22.8 25.9 120.2 17.5 23 94 A R T < S+ 0 0 72 -4,-0.9 -1,-0.2 -5,-0.1 3,-0.1 0.942 121.1 28.8 -83.1 -55.5 29.1 120.4 15.5 24 95 A I T 4 S+ 0 0 4 1,-0.2 2,-1.7 -5,-0.2 4,-0.2 0.765 108.4 71.4 -83.5 -27.6 31.6 118.4 17.6 25 96 A D S < S- 0 0 108 -4,-3.4 2,-0.3 2,-0.1 -1,-0.2 -0.470 121.0 -11.3 -83.9 64.7 29.0 116.1 19.2 26 97 A G S S+ 0 0 55 -2,-1.7 2,-1.3 -3,-0.1 3,-0.2 -0.994 126.0 20.9 148.1-139.6 28.5 114.3 16.0 27 98 A K + 0 0 109 -2,-0.3 -2,-0.1 1,-0.2 3,-0.1 -0.518 50.9 168.8 -69.6 95.7 29.5 114.9 12.4 28 99 A V S S+ 0 0 14 -2,-1.3 2,-0.3 1,-0.2 -1,-0.2 0.914 73.8 4.1 -67.9 -45.1 32.4 117.2 12.6 29 100 A W S S- 0 0 16 -3,-0.2 2,-0.9 -5,-0.1 -1,-0.2 -0.951 73.6-111.4-135.2 157.4 33.1 116.5 8.9 30 101 A Q - 0 0 47 -2,-0.3 112,-0.2 -3,-0.1 108,-0.1 -0.840 45.1-151.5 -80.1 109.4 31.7 114.7 5.9 31 102 A L - 0 0 25 -2,-0.9 315,-2.0 110,-0.1 316,-0.5 -0.792 8.2-126.3 -95.3 123.4 34.4 112.1 5.6 32 103 A P - 0 0 9 0, 0.0 2,-0.3 0, 0.0 103,-0.1 -0.147 32.8 -94.7 -61.5 156.6 35.0 110.7 2.1 33 104 A A E -A 134 0A 16 101,-0.6 101,-2.1 102,-0.1 2,-0.4 -0.574 36.1-134.6 -76.2 135.6 35.0 106.9 1.5 34 105 A A E -Ab 133 348A 6 313,-2.4 315,-3.4 -2,-0.3 2,-0.6 -0.777 12.5-150.1 -92.8 132.9 38.4 105.2 1.7 35 106 A V E -Ab 132 349A 0 97,-3.0 96,-3.0 -2,-0.4 97,-1.3 -0.907 15.8-171.8-108.0 117.7 39.2 102.7 -1.1 36 107 A Y E -Ab 130 350A 25 313,-3.3 315,-2.7 -2,-0.6 317,-0.3 -0.788 15.7-132.5-108.0 150.0 41.6 99.9 -0.2 37 108 A G - 0 0 1 92,-2.5 314,-0.2 -2,-0.3 317,-0.2 0.118 55.2 -45.5 -77.3-162.4 43.2 97.2 -2.3 38 109 A R - 0 0 83 315,-2.7 2,-0.6 314,-0.1 91,-0.4 -0.418 46.1-135.2 -75.0 145.1 43.3 93.5 -1.6 39 110 A M - 0 0 47 312,-0.2 2,-0.5 89,-0.1 88,-0.1 -0.896 24.9-151.8 -94.2 119.5 44.1 92.1 1.9 40 111 A V - 0 0 25 -2,-0.6 86,-2.9 86,-0.5 2,-0.5 -0.800 5.2-154.7 -97.4 132.6 46.5 89.3 1.4 41 112 A N E -E 125 0B 66 -2,-0.5 2,-0.4 84,-0.2 84,-0.2 -0.917 10.0-151.2-100.9 131.3 46.7 86.4 3.9 42 113 A L E -E 124 0B 1 82,-3.4 82,-2.8 -2,-0.5 70,-0.0 -0.803 16.4-177.2 -98.4 143.9 50.0 84.5 4.1 43 114 A E > - 0 0 118 -2,-0.4 3,-1.1 80,-0.2 66,-0.2 -0.977 33.3 -97.4-138.2 149.5 50.0 80.9 5.0 44 115 A P T 3 S+ 0 0 23 0, 0.0 66,-0.2 0, 0.0 67,-0.1 -0.430 110.9 29.6 -63.4 146.3 52.7 78.2 5.6 45 116 A D T 3 S+ 0 0 126 64,-3.3 2,-0.3 1,-0.3 65,-0.1 0.641 87.1 151.4 74.0 19.2 53.3 76.0 2.6 46 117 A M < - 0 0 52 -3,-1.1 63,-2.6 63,-0.5 2,-1.5 -0.625 53.8-118.5 -79.4 136.7 52.3 78.9 0.3 47 118 A T S S+ 0 0 113 -2,-0.3 2,-0.3 61,-0.2 61,-0.2 -0.608 70.7 113.8 -79.2 89.9 53.9 78.9 -3.2 48 119 A I - 0 0 10 -2,-1.5 2,-0.3 59,-0.3 -3,-0.1 -0.966 53.4-134.9-150.2 159.0 55.7 82.2 -3.1 49 120 A S > - 0 0 36 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.754 26.1-112.0-114.9 167.4 59.4 83.3 -3.1 50 121 A K H > S+ 0 0 46 56,-0.3 4,-3.0 -2,-0.3 5,-0.2 0.941 119.3 47.6 -62.5 -50.5 61.3 85.8 -1.0 51 122 A N H > S+ 0 0 115 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.860 112.1 52.0 -57.9 -36.3 61.9 88.2 -3.9 52 123 A E H > S+ 0 0 54 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.887 110.0 48.6 -65.8 -38.5 58.2 87.8 -4.7 53 124 A M H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.906 106.5 55.9 -71.4 -41.7 57.4 88.7 -1.1 54 125 A V H X S+ 0 0 20 -4,-3.0 4,-2.8 1,-0.2 5,-0.3 0.935 107.6 49.5 -50.6 -49.8 59.7 91.7 -1.1 55 126 A K H X S+ 0 0 95 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.896 109.7 50.7 -61.1 -40.5 57.8 93.1 -4.1 56 127 A L H X S+ 0 0 25 -4,-1.6 4,-0.7 2,-0.2 -1,-0.2 0.894 112.1 48.4 -65.2 -38.1 54.5 92.6 -2.4 57 128 A L H ><>S+ 0 0 0 -4,-2.4 5,-2.6 2,-0.2 3,-0.7 0.936 112.9 45.6 -66.8 -47.3 55.8 94.4 0.7 58 129 A E H ><5S+ 0 0 102 -4,-2.8 3,-1.2 1,-0.3 -2,-0.2 0.857 111.1 53.8 -65.6 -33.3 57.1 97.3 -1.3 59 130 A A H 3<5S+ 0 0 12 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.705 105.4 55.9 -71.9 -17.6 53.9 97.5 -3.3 60 131 A T T <<5S- 0 0 10 -4,-0.7 -1,-0.3 -3,-0.7 -2,-0.2 0.007 128.6 -96.6-104.0 26.9 52.1 97.7 0.0 61 132 A Q T < 5S+ 0 0 55 -3,-1.2 2,-0.2 1,-0.2 -3,-0.2 0.690 77.8 144.2 69.4 21.4 54.0 100.7 1.1 62 133 A Y < - 0 0 7 -5,-2.6 2,-0.4 -6,-0.1 -1,-0.2 -0.617 39.2-142.0 -87.9 153.5 56.6 98.8 3.2 63 134 A R E -f 73 0C 42 9,-2.1 11,-2.0 -2,-0.2 2,-0.4 -0.963 6.4-133.8-121.8 130.7 60.2 99.9 3.2 64 135 A Q E +f 74 0C 102 -2,-0.4 2,-0.2 9,-0.2 11,-0.2 -0.669 37.3 167.2 -82.2 133.4 63.4 97.8 3.2 65 136 A V - 0 0 41 9,-2.4 11,-0.4 -2,-0.4 3,-0.2 -0.812 46.4-118.6-138.6 175.4 65.9 98.8 5.8 66 137 A S S S+ 0 0 112 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.914 102.4 15.5 -82.4 -51.9 69.1 97.8 7.6 67 138 A K S S- 0 0 173 7,-0.0 -1,-0.3 8,-0.0 2,-0.1 -0.995 81.7-128.1-128.3 130.8 67.7 97.7 11.1 68 139 A M + 0 0 24 -2,-0.4 15,-0.0 -3,-0.2 -4,-0.0 -0.466 43.6 142.9 -78.3 146.7 64.0 97.8 12.0 69 140 A T + 0 0 101 1,-0.4 -1,-0.1 -2,-0.1 0, 0.0 0.397 60.6 41.3-150.0 -29.4 62.5 100.4 14.4 70 141 A R S > S- 0 0 70 1,-0.1 3,-0.6 182,-0.1 -1,-0.4 -0.837 86.0 -86.5-130.4 162.7 59.1 101.4 13.1 71 142 A P T 3 S+ 0 0 12 0, 0.0 14,-0.2 0, 0.0 -1,-0.1 -0.215 106.5 41.0 -61.9 160.6 56.0 99.9 11.6 72 143 A G T 3 S+ 0 0 0 12,-2.0 -9,-2.1 1,-0.3 2,-0.3 0.710 94.9 112.1 73.5 21.6 55.9 99.5 7.8 73 144 A E E < +fG 63 84C 14 -3,-0.6 11,-2.4 11,-0.5 2,-0.3 -0.832 40.0 179.5-124.2 161.6 59.5 98.3 7.6 74 145 A F E -fG 64 83C 0 -11,-2.0 -9,-2.4 -2,-0.3 2,-0.4 -0.992 15.8-144.1-158.4 155.9 61.3 95.0 6.8 75 146 A T E - G 0 82C 14 7,-3.2 7,-2.5 -2,-0.3 2,-0.4 -0.937 15.0-140.3-123.6 147.2 64.7 93.5 6.5 76 147 A V E + G 0 81C 45 -11,-0.4 2,-0.3 -2,-0.4 5,-0.2 -0.850 20.5 174.9-107.9 139.5 65.9 90.8 4.1 77 148 A Q E > - G 0 80C 55 3,-2.8 3,-0.6 -2,-0.4 0, 0.0 -0.781 50.4 -82.2-128.2 177.9 68.2 87.9 4.9 78 149 A A T 3 S+ 0 0 82 -2,-0.3 3,-0.0 1,-0.2 -1,-0.0 0.899 123.1 7.5 -46.3 -53.7 69.5 85.0 2.9 79 150 A N T 3 S+ 0 0 114 -29,-0.0 25,-3.3 26,-0.0 2,-0.3 0.091 127.4 31.1-124.1 23.1 66.4 82.8 3.4 80 151 A S E < -GH 77 103C 14 -3,-0.6 -3,-2.8 23,-0.3 2,-0.4 -0.993 58.6-130.0-168.5 165.6 63.9 85.0 5.1 81 152 A I E -GH 76 102C 0 21,-2.6 21,-2.4 -2,-0.3 2,-0.5 -0.965 12.5-154.8-124.7 146.3 62.4 88.4 5.7 82 153 A E E +GH 75 101C 47 -7,-2.5 -7,-3.2 -2,-0.4 2,-0.3 -0.989 24.7 170.7-117.7 128.7 61.6 90.1 9.0 83 154 A M E -GH 74 100C 0 17,-2.5 17,-2.3 -2,-0.5 2,-0.7 -0.918 38.6-133.4-133.2 159.8 58.9 92.8 9.1 84 155 A I E -GH 73 99C 3 -11,-2.4 -12,-2.0 -2,-0.3 -11,-0.5 -0.846 29.7-147.9-107.7 91.5 56.8 94.9 11.4 85 156 A R E - H 0 98C 0 13,-2.1 13,-1.7 -2,-0.7 3,-0.1 -0.417 23.1-125.0 -55.4 120.9 53.3 94.5 10.0 86 157 A R - 0 0 16 11,-0.2 41,-0.1 -2,-0.2 -1,-0.1 -0.264 29.1 -89.7 -70.0 159.3 51.7 97.8 10.7 87 158 A P + 0 0 40 0, 0.0 2,-0.3 0, 0.0 9,-0.2 -0.372 50.0 174.1 -68.5 146.1 48.4 98.1 12.6 88 159 A F E -K 95 0D 24 7,-1.6 7,-2.0 8,-0.2 2,-1.9 -0.975 39.5-122.6-156.0 143.6 45.1 98.0 10.7 89 160 A D E -K 94 0D 87 -2,-0.3 5,-0.2 5,-0.2 7,-0.0 -0.552 37.5-169.3 -83.8 74.2 41.4 97.9 11.4 90 161 A F E > -K 93 0D 1 -2,-1.9 3,-1.0 3,-0.5 -2,-0.0 -0.482 27.1-129.3 -63.2 130.6 40.6 94.6 9.6 91 162 A P T 3 S+ 0 0 56 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.905 110.0 53.3 -44.1 -47.2 36.9 94.1 9.3 92 163 A D T 3 S- 0 0 141 1,-0.2 2,-0.2 -3,-0.0 -3,-0.0 0.808 134.4 -24.1 -62.6 -33.3 37.4 90.6 10.6 93 164 A S E < -K 90 0D 76 -3,-1.0 -3,-0.5 -5,-0.1 -1,-0.2 -0.663 68.0-109.8 177.0 122.0 39.3 91.8 13.7 94 165 A K E -K 89 0D 164 -5,-0.2 2,-0.3 -3,-0.2 -5,-0.2 -0.248 39.1-165.7 -58.4 144.2 41.3 94.9 14.5 95 166 A E E -K 88 0D 52 -7,-2.0 -7,-1.6 -9,-0.0 3,-0.1 -0.982 13.4-150.7-137.6 146.2 45.1 94.3 14.9 96 167 A G - 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0 0 25 -7,-2.2 2,-0.3 -2,-0.7 -1,-0.2 0.973 58.7 -9.3 -76.5 -63.9 58.1 77.6 5.1 111 182 A T E -I 103 0C 36 -8,-1.0 -8,-2.3 -67,-0.1 2,-0.4 -0.873 45.0-152.4-132.6 162.9 57.1 79.3 8.4 112 183 A I E -I 102 0C 0 9,-0.3 9,-2.6 -2,-0.3 2,-0.5 -0.958 25.7-169.4-133.2 120.0 55.8 82.5 9.8 113 184 A V E -IJ 101 120C 25 -12,-2.3 -12,-2.1 -2,-0.4 2,-0.5 -0.942 24.6-128.6-122.7 125.0 56.9 83.2 13.4 114 185 A N E >> -IJ 100 119C 20 5,-3.2 4,-1.9 -2,-0.5 5,-0.6 -0.572 16.8-152.1 -64.8 116.7 55.7 85.8 15.8 115 186 A M T 45S+ 0 0 39 -16,-3.4 -1,-0.2 -2,-0.5 -15,-0.1 0.694 89.3 65.3 -67.8 -17.0 59.0 87.5 17.0 116 187 A E T 45S+ 0 0 155 -17,-0.5 -1,-0.2 1,-0.2 -16,-0.1 0.973 123.8 8.1 -68.8 -56.7 57.2 88.3 20.3 117 188 A N T 45S- 0 0 63 2,-0.1 -2,-0.2 -3,-0.1 -1,-0.2 0.334 97.3-120.5-108.9 3.6 56.7 84.7 21.6 118 189 A N T <5 + 0 0 130 -4,-1.9 2,-0.2 1,-0.2 -3,-0.2 0.729 69.2 133.1 64.2 24.2 58.7 82.8 18.9 119 190 A R E < -J 114 0C 172 -5,-0.6 -5,-3.2 1,-0.0 2,-0.2 -0.683 56.9-103.7-106.4 161.6 55.6 80.9 17.9 120 191 A Q E -J 113 0C 134 -7,-0.3 2,-0.3 -2,-0.2 -7,-0.2 -0.563 21.3-140.0 -85.2 142.0 54.2 80.1 14.5 121 192 A F - 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0 0 1 8,-2.4 2,-0.3 -2,-0.4 9,-0.2 0.391 55.1 -8.9-132.1 -0.3 48.3 120.7 3.8 228 317 A G E -M 235 0E 1 7,-1.1 7,-2.7 44,-0.1 2,-0.4 -0.988 50.3-119.7 178.4 174.0 47.8 120.4 0.1 229 318 A Q E -M 234 0E 52 -2,-0.3 2,-1.0 5,-0.2 5,-0.2 -0.924 11.8-168.0-139.2 110.3 45.8 120.7 -3.1 230 319 A S E > S-M 233 0E 9 3,-2.5 3,-1.4 -2,-0.4 2,-1.1 -0.778 70.9 -65.0 -97.3 90.8 45.1 117.8 -5.4 231 320 A G T 3 S- 0 0 55 -2,-1.0 88,-0.0 1,-0.3 87,-0.0 -0.556 119.8 -16.9 67.6-100.5 43.7 119.6 -8.5 232 321 A D T 3 S+ 0 0 129 -2,-1.1 2,-0.5 87,-0.1 -1,-0.3 -0.009 117.6 98.3-125.2 27.5 40.6 121.1 -7.0 233 322 A N E < S- M 0 230E 29 -3,-1.4 -3,-2.5 -93,-0.0 2,-0.4 -0.974 73.0-126.5-114.9 128.0 40.3 118.9 -3.9 234 323 A E E -lM 140 229E 57 -95,-3.4 -93,-3.0 -2,-0.5 2,-0.9 -0.584 16.0-152.6 -72.5 121.8 41.6 120.3 -0.6 235 324 A I E +lM 141 228E 10 -7,-2.7 -8,-2.4 -2,-0.4 -7,-1.1 -0.837 31.8 160.1 -95.4 100.3 44.1 117.9 1.0 236 325 A R E + M 0 226E 18 -95,-1.7 -93,-0.4 -2,-0.9 4,-0.3 -0.886 27.5 52.9-125.1 157.2 43.8 118.6 4.8 237 326 A G S > S- 0 0 1 -12,-2.8 4,-1.6 -2,-0.3 -14,-0.3 0.205 77.2-106.2 93.3 139.3 44.7 116.6 7.9 238 327 A F H > S+ 0 0 1 -16,-3.2 4,-2.8 2,-0.2 5,-0.1 0.886 113.3 59.2 -63.9 -41.5 48.1 115.1 8.6 239 328 A P H > S+ 0 0 1 0, 0.0 4,-1.5 0, 0.0 5,-0.2 0.954 111.8 36.8 -53.1 -58.9 47.0 111.5 7.9 240 329 A L H > S+ 0 0 12 -4,-0.3 4,-2.2 -97,-0.3 -2,-0.2 0.841 115.4 56.3 -65.9 -34.2 45.9 112.0 4.3 241 330 A A H X S+ 0 0 0 -4,-1.6 4,-3.6 2,-0.2 6,-0.2 0.910 101.9 57.4 -63.0 -43.5 48.8 114.4 3.8 242 331 A S H X>S+ 0 0 0 -4,-2.8 4,-0.8 1,-0.2 5,-0.8 0.958 112.7 38.5 -49.3 -59.4 51.3 111.7 4.9 243 332 A L H X5S+ 0 0 41 -4,-1.5 4,-0.9 4,-0.3 3,-0.3 0.857 120.3 47.7 -62.6 -35.7 50.1 109.3 2.2 244 333 A Y H <5S+ 0 0 30 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.839 121.7 34.5 -74.8 -33.3 49.7 112.1 -0.3 245 334 A Y H <5S+ 0 0 1 -4,-3.6 -2,-0.2 3,-0.2 -1,-0.2 0.253 140.9 8.4-108.2 10.2 53.1 113.7 0.4 246 335 A F H <5S- 0 0 20 -4,-0.8 -3,-0.2 -3,-0.3 -2,-0.2 0.368 88.6-119.0-161.9 -14.0 55.2 110.5 1.2 247 336 A G S < - 0 0 27 0, 0.0 3,-1.4 0, 0.0 4,-0.1 -0.106 33.4-115.4 -60.0 158.2 51.0 106.5 7.0 250 339 A V G > S+ 0 0 7 1,-0.3 3,-1.4 2,-0.2 -96,-0.1 0.863 113.8 62.5 -61.8 -37.3 51.2 109.4 9.5 251 340 A E G 3 S+ 0 0 59 1,-0.3 -1,-0.3 -101,-0.1 -101,-0.1 0.561 106.4 46.3 -65.8 -8.2 52.2 107.0 12.2 252 341 A E G < S+ 0 0 0 -3,-1.4 -1,-0.3 -182,-0.1 -2,-0.2 0.244 76.7 131.7-124.8 9.8 55.4 106.2 10.3 253 342 A L < - 0 0 0 -3,-1.4 2,-0.1 -4,-0.1 -99,-0.1 -0.404 55.2-125.4 -64.5 138.6 56.7 109.5 9.2 254 343 A S >> - 0 0 20 -2,-0.1 4,-1.9 1,-0.1 3,-1.0 -0.451 31.1-103.3 -75.7 161.2 60.4 110.2 9.8 255 344 A L H 3> S+ 0 0 26 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.871 122.8 53.6 -57.1 -39.8 61.3 113.3 11.8 256 345 A D H 3> S+ 0 0 6 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.776 110.1 48.2 -65.8 -27.7 62.4 115.2 8.7 257 346 A Q H <> S+ 0 0 4 -3,-1.0 4,-1.9 2,-0.2 -1,-0.2 0.771 109.1 53.0 -81.7 -29.0 59.0 114.4 7.1 258 347 A Q H X S+ 0 0 1 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.807 107.2 52.9 -72.6 -31.3 57.2 115.5 10.2 259 348 A A H X S+ 0 0 0 -4,-1.9 4,-3.0 -5,-0.2 -2,-0.2 0.898 108.1 50.9 -68.9 -41.6 59.0 118.8 10.0 260 349 A L H X S+ 0 0 3 -4,-1.2 4,-1.3 2,-0.2 -2,-0.2 0.970 111.9 44.3 -60.7 -57.8 57.9 119.3 6.4 261 350 A L H >< S+ 0 0 0 -4,-1.9 3,-0.8 2,-0.2 -2,-0.2 0.940 117.9 44.7 -53.0 -53.1 54.2 118.7 7.0 262 351 A V H >X S+ 0 0 1 -4,-1.9 3,-2.6 1,-0.3 4,-0.6 0.938 109.5 56.3 -57.2 -47.4 54.2 120.9 10.2 263 352 A G H 3X S+ 0 0 2 -4,-3.0 4,-0.7 1,-0.3 -1,-0.3 0.764 103.4 57.2 -55.1 -25.2 56.3 123.5 8.4 264 353 A M H << S+ 0 0 2 -4,-1.3 -1,-0.3 -3,-0.8 -2,-0.2 0.349 88.2 77.1 -90.5 5.5 53.5 123.6 5.8 265 354 A V H <4 S+ 0 0 21 -3,-2.6 3,-0.2 -5,-0.1 -1,-0.2 0.890 92.7 48.6 -81.5 -40.8 50.8 124.4 8.4 266 355 A K H < S+ 0 0 144 -4,-0.6 2,-0.5 1,-0.3 -2,-0.1 0.998 132.3 16.9 -59.2 -70.5 51.7 128.1 8.7 267 356 A G S < S- 0 0 15 -4,-0.7 -1,-0.3 1,-0.1 4,-0.1 -0.925 77.8-175.0 -98.7 130.5 51.8 128.6 5.0 268 357 A A S S+ 0 0 22 -2,-0.5 -4,-0.1 -3,-0.2 -1,-0.1 0.258 73.8 26.6-116.0 12.2 50.0 125.7 3.3 269 358 A S S S+ 0 0 71 -41,-0.1 3,-0.4 3,-0.1 -40,-0.1 0.482 112.1 57.7-145.3 -24.8 50.4 126.2 -0.4 270 359 A I S S+ 0 0 90 1,-0.2 9,-0.1 -6,-0.1 6,-0.1 0.660 104.5 54.7 -87.5 -18.6 53.6 128.2 -0.9 271 360 A Y S S+ 0 0 47 -7,-0.1 -1,-0.2 -4,-0.1 -7,-0.1 0.309 77.7 139.1 -92.4 6.8 55.7 125.6 0.9 272 361 A N > - 0 0 12 -3,-0.4 4,-1.1 1,-0.2 8,-0.1 -0.380 51.6-145.4 -55.0 112.0 54.2 123.0 -1.6 273 362 A P T 4 S+ 0 0 5 0, 0.0 -1,-0.2 0, 0.0 7,-0.0 0.521 90.3 61.8 -63.6 -8.8 57.2 120.8 -2.4 274 363 A W T 4 S+ 0 0 46 2,-0.2 43,-0.0 3,-0.1 -2,-0.0 0.967 111.3 28.9 -78.6 -69.6 56.0 120.3 -6.0 275 364 A R T 4 S+ 0 0 204 1,-0.2 -5,-0.1 2,-0.1 -4,-0.0 0.980 139.0 12.7 -54.7 -70.7 56.0 123.8 -7.4 276 365 A N X + 0 0 67 -4,-1.1 4,-0.6 1,-0.1 -1,-0.2 -0.841 60.5 172.9-119.2 95.8 58.8 125.4 -5.3 277 366 A P H > S+ 0 0 62 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.609 74.6 67.3 -71.9 -15.8 61.0 122.8 -3.4 278 367 A K H > S+ 0 0 179 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.959 101.2 41.2 -74.1 -54.4 63.4 125.5 -2.3 279 368 A L H > S+ 0 0 87 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.671 118.1 52.6 -67.7 -15.2 61.3 127.6 -0.0 280 369 A A H X S+ 0 0 0 -4,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.834 106.4 50.4 -84.4 -38.7 60.0 124.3 1.2 281 370 A L H X S+ 0 0 62 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.875 113.0 47.2 -65.6 -37.9 63.4 122.9 1.9 282 371 A E H X S+ 0 0 122 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.860 111.9 49.4 -72.0 -36.5 64.3 126.1 3.9 283 372 A R H X S+ 0 0 20 -4,-0.9 4,-2.1 -5,-0.2 -2,-0.2 0.832 112.7 49.4 -69.8 -32.9 61.0 125.9 5.8 284 373 A R H X S+ 0 0 3 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.959 114.4 42.2 -69.3 -53.4 61.7 122.3 6.6 285 374 A N H X S+ 0 0 39 -4,-2.6 4,-1.0 2,-0.2 -2,-0.2 0.847 111.8 58.4 -60.4 -34.8 65.3 123.0 7.8 286 375 A L H >X S+ 0 0 60 -4,-2.2 4,-2.2 2,-0.2 3,-0.7 0.935 107.1 44.9 -59.9 -49.1 63.9 126.0 9.6 287 376 A V H 3X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.3 5,-0.4 0.905 109.8 57.3 -59.0 -40.7 61.5 123.7 11.5 288 377 A L H 3< S+ 0 0 0 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.730 112.8 40.0 -62.5 -23.2 64.6 121.5 12.0 289 378 A R H X S+ 0 0 39 -4,-2.2 4,-0.9 1,-0.2 3,-0.8 0.974 114.4 33.0 -62.7 -56.3 63.2 125.6 15.5 291 380 A L H 3< S+ 0 0 1 -4,-2.4 6,-1.0 1,-0.2 5,-0.3 0.738 106.5 73.6 -72.6 -22.8 62.9 122.4 17.5 292 381 A Q H 34 S+ 0 0 43 -5,-0.4 -1,-0.2 -4,-0.2 -2,-0.2 0.804 95.5 52.8 -60.9 -28.3 66.7 122.1 17.5 293 382 A Q H << S+ 0 0 127 -4,-0.8 -1,-0.2 -3,-0.8 -2,-0.2 0.934 103.0 64.1 -72.9 -49.0 66.7 125.0 20.0 294 383 A Q S >< S- 0 0 64 -4,-0.9 3,-1.0 1,-0.1 -134,-0.0 -0.184 108.8 -93.3 -67.0 172.2 64.3 123.3 22.4 295 384 A Q T 3 S+ 0 0 181 1,-0.2 -1,-0.1 3,-0.0 -3,-0.1 0.621 108.0 81.2 -68.5 -14.6 65.4 120.1 24.0 296 385 A I T 3 S+ 0 0 68 -5,-0.3 2,-0.4 -140,-0.1 -1,-0.2 0.780 85.4 56.6 -66.9 -30.0 64.0 117.7 21.4 297 386 A I < - 0 0 18 -6,-1.0 2,-0.1 -3,-1.0 -1,-0.1 -0.883 65.2-145.2-120.6 135.2 66.7 117.8 18.8 298 387 A D > - 0 0 86 -2,-0.4 4,-0.8 1,-0.1 -5,-0.0 -0.436 19.3-129.5 -84.2 162.6 70.4 117.2 18.7 299 388 A Q H > S+ 0 0 117 2,-0.2 4,-1.6 3,-0.1 5,-0.2 0.882 104.8 53.2 -78.2 -42.1 72.9 119.1 16.6 300 389 A E H 4 S+ 0 0 152 1,-0.2 4,-0.5 2,-0.2 -1,-0.1 0.909 114.0 41.2 -62.6 -44.7 74.6 116.1 15.0 301 390 A L H >> S+ 0 0 57 1,-0.2 4,-2.6 2,-0.2 3,-0.6 0.787 105.5 68.0 -74.2 -27.1 71.4 114.5 13.8 302 391 A Y H 3X S+ 0 0 50 -4,-0.8 4,-2.7 1,-0.3 5,-0.3 0.923 96.5 52.1 -55.7 -47.5 70.2 118.0 12.7 303 392 A D H 3X S+ 0 0 94 -4,-1.6 4,-1.3 1,-0.2 -1,-0.3 0.753 110.6 51.1 -63.3 -22.1 72.8 118.1 10.0 304 393 A M H <4 S+ 0 0 85 -3,-0.6 -2,-0.2 -4,-0.5 -1,-0.2 0.936 109.8 45.9 -78.2 -50.9 71.5 114.7 8.9 305 394 A L H < S+ 0 0 15 -4,-2.6 3,-0.5 1,-0.2 -2,-0.2 0.857 117.9 45.3 -59.2 -36.6 67.8 115.8 8.7 306 395 A S H < S+ 0 0 32 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.826 113.5 48.2 -75.8 -33.7 68.9 118.9 6.9 307 396 A A S < S+ 0 0 64 -4,-1.3 -1,-0.2 -5,-0.3 -2,-0.2 0.287 93.6 95.7 -85.4 8.5 71.2 116.8 4.7 308 397 A R S S- 0 0 105 -3,-0.5 -1,-0.1 2,-0.1 -4,-0.0 -0.836 80.9-135.9 -99.9 93.6 68.1 114.6 4.2 309 398 A P 0 0 96 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 -0.294 360.0 360.0 -51.9 120.4 66.5 115.8 1.0 310 399 A L 0 0 44 -4,-0.1 -50,-0.1 -33,-0.1 3,-0.1 -0.221 360.0 360.0 49.9 360.0 62.8 116.0 1.7 311 ! 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 0.0 312 401 A V 0 0 139 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-176.7 61.7 110.3 -0.5 313 402 A Q - 0 0 19 -3,-0.1 -67,-0.2 -66,-0.0 -68,-0.1 -0.993 360.0-112.3-127.6 139.0 59.0 112.7 -1.6 314 403 A P - 0 0 27 0, 0.0 4,-0.1 0, 0.0 -68,-0.1 0.507 32.5-161.8 -51.4 -8.6 56.2 111.5 -3.9 315 404 A R + 0 0 186 -70,-0.1 2,-0.2 1,-0.1 -70,-0.1 0.680 56.1 103.0 29.1 32.0 57.5 113.7 -6.7 316 405 A G S S- 0 0 16 1,-0.1 -1,-0.1 2,-0.1 -42,-0.0 -0.773 73.5-134.7-134.0 174.6 54.0 113.2 -8.2 317 406 A G - 0 0 48 -2,-0.2 -1,-0.1 -3,-0.1 -86,-0.1 0.781 25.7-177.0 -99.7 -35.4 50.6 114.8 -8.7 318 407 A V + 0 0 85 1,-0.1 -2,-0.1 -4,-0.1 87,-0.0 0.858 22.9 149.5 29.0 73.3 48.3 111.9 -7.8 319 408 A I S S+ 0 0 99 1,-0.2 -1,-0.1 -88,-0.0 -87,-0.1 0.714 77.5 12.6 -96.6 -28.7 45.1 113.7 -8.6 320 409 A S S S- 0 0 69 85,-0.2 87,-0.2 -188,-0.0 -1,-0.2 -0.647 79.3-154.6-151.7 88.0 43.2 110.6 -9.6 321 410 A P S S- 0 0 32 0, 0.0 5,-0.1 0, 0.0 84,-0.1 -0.392 74.7 -3.2 -67.3 136.4 44.8 107.2 -8.7 322 411 A Q S > S+ 0 0 24 -2,-0.1 4,-3.0 1,-0.1 5,-0.3 0.893 71.7 179.6 51.1 54.4 43.9 104.1 -10.8 323 412 A P H > S+ 0 0 21 0, 0.0 4,-1.3 0, 0.0 -1,-0.1 0.868 76.3 50.2 -53.8 -43.1 41.4 105.9 -13.0 324 413 A A H >> S+ 0 0 6 80,-0.3 4,-1.0 2,-0.2 3,-0.5 0.957 115.1 39.9 -63.4 -53.2 40.6 102.7 -15.0 325 414 A F H 3> S+ 0 0 0 73,-0.4 4,-2.1 1,-0.2 3,-0.4 0.873 110.7 59.6 -66.0 -37.8 40.0 100.4 -12.0 326 415 A M H 3X S+ 0 0 17 -4,-3.0 4,-3.1 1,-0.2 5,-0.2 0.798 96.8 62.0 -62.6 -27.5 38.2 103.1 -10.1 327 416 A Q H S+ 0 0 13 -4,-2.3 4,-2.6 -5,-0.2 5,-1.2 0.913 106.0 49.5 -68.4 -42.2 29.1 100.5 -6.0 334 423 A Q H X5S+ 0 0 93 -4,-1.7 4,-0.8 3,-0.2 -2,-0.2 0.939 113.1 47.0 -60.2 -48.5 26.0 102.0 -7.8 335 424 A A H <5S+ 0 0 80 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.888 120.7 36.0 -60.9 -42.2 24.7 98.6 -8.8 336 425 A K H <5S+ 0 0 84 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.886 137.1 11.1 -83.8 -42.4 25.2 97.0 -5.3 337 426 A L H ><5S- 0 0 43 -4,-2.6 3,-0.6 -5,-0.2 -3,-0.2 0.648 89.5-151.8-113.4 -23.5 24.4 99.8 -2.9 338 427 A G T 3<< - 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