==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-JAN-05 1YMX . COMPND 2 MOLECULE: BETA-LACTAMASE CTX-M-9; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR Y.CHEN,B.SHOICHET,R.BONNET . 523 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21469.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 371 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 79 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 0 0.0 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 . 10 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 14.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 166 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.9 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 0 0 0 0 0 4 3 6 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 0 2 3 0 1 3 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 . 4 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 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 26 A T 0 0 75 0, 0.0 413,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 -73.3 14.2 73.9 24.4 2 27 A S > - 0 0 58 1,-0.1 4,-1.9 410,-0.1 5,-0.1 -0.368 360.0-116.2 -82.9 163.6 16.0 70.6 25.1 3 28 A A H > S+ 0 0 48 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.917 119.2 49.6 -64.0 -43.6 16.4 67.7 22.6 4 29 A V H > S+ 0 0 21 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.917 109.8 50.6 -60.6 -44.4 14.2 65.5 24.9 5 30 A Q H > S+ 0 0 50 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.859 109.0 52.8 -63.9 -32.6 11.6 68.2 25.1 6 31 A Q H X S+ 0 0 96 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.878 108.3 49.4 -70.0 -38.0 11.7 68.4 21.3 7 32 A K H X S+ 0 0 108 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.889 109.3 52.2 -68.1 -37.8 11.1 64.6 20.9 8 33 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.882 107.6 52.8 -65.5 -34.5 8.2 64.9 23.4 9 34 A A H X S+ 0 0 36 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.906 109.4 48.9 -64.7 -41.2 6.7 67.6 21.2 10 35 A A H X S+ 0 0 42 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.883 111.4 49.5 -65.7 -40.0 7.0 65.4 18.2 11 36 A L H < S+ 0 0 25 -4,-2.3 4,-0.4 1,-0.2 3,-0.3 0.940 111.6 48.4 -64.4 -47.1 5.3 62.5 20.0 12 37 A E H >X>S+ 0 0 19 -4,-2.7 3,-1.4 1,-0.2 5,-0.8 0.908 105.8 59.8 -59.8 -40.9 2.5 64.8 21.2 13 38 A K H 3<5S+ 0 0 168 -4,-2.4 3,-0.4 1,-0.3 -1,-0.2 0.870 112.5 36.1 -56.5 -41.2 2.0 66.1 17.6 14 39 A S T 3<5S+ 0 0 95 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.338 103.9 77.6 -96.4 10.4 1.3 62.7 16.2 15 40 A S T <45S- 0 0 5 -3,-1.4 -1,-0.2 -4,-0.4 -2,-0.2 0.677 91.9-132.2 -90.1 -21.3 -0.6 61.6 19.3 16 41 A G T <5S+ 0 0 53 -4,-0.7 2,-0.2 -3,-0.4 -3,-0.1 0.776 76.5 61.3 74.5 24.8 -3.8 63.4 18.7 17 42 A G S >> -AB 231 30A 9 5,-2.5 4,-2.0 -2,-0.5 3,-1.4 -0.896 1.5-162.4-100.9 108.0 16.4 62.8 38.3 26 51 A T T 345S+ 0 0 25 204,-2.0 -1,-0.1 -2,-0.8 205,-0.1 0.526 79.6 82.3 -71.5 -0.2 17.5 62.4 41.9 27 52 A A T 345S- 0 0 57 202,-0.3 -1,-0.3 203,-0.2 204,-0.1 0.886 125.1 -6.2 -66.4 -36.2 21.1 61.8 40.7 28 53 A D T <45S- 0 0 87 -3,-1.4 -2,-0.2 2,-0.1 -1,-0.1 0.291 95.2-113.1-140.3 6.2 21.4 65.6 40.4 29 54 A N T <5 + 0 0 90 -4,-2.0 -3,-0.2 1,-0.2 2,-0.1 0.647 65.8 148.2 65.6 17.5 17.9 67.0 41.2 30 55 A T E < -B 25 0A 71 -5,-0.7 -5,-2.5 -6,-0.0 2,-0.4 -0.419 33.8-146.2 -80.4 160.1 17.5 68.2 37.6 31 56 A Q E -B 24 0A 72 -7,-0.2 2,-0.4 -2,-0.1 -7,-0.2 -0.954 13.9-161.5-130.6 147.6 14.1 68.3 35.9 32 57 A V E -B 23 0A 33 -9,-1.7 -9,-2.5 -2,-0.4 2,-0.4 -1.000 23.4-177.4-125.6 123.9 12.8 67.8 32.4 33 59 A L E -B 22 0A 31 -2,-0.4 2,-0.4 -11,-0.2 -11,-0.2 -0.940 21.6-175.2-127.9 147.1 9.3 69.1 31.9 34 60 A Y E S-B 21 0A 30 -13,-2.6 -13,-2.7 -2,-0.4 4,-0.1 -0.931 91.2 -16.5-137.8 116.8 6.9 69.2 29.0 35 61 A R S > S+ 0 0 93 -2,-0.4 3,-1.6 -15,-0.2 123,-0.1 0.879 91.0 162.5 51.5 37.6 3.7 71.3 29.6 36 62 A G T 3 + 0 0 5 1,-0.3 122,-2.4 121,-0.1 123,-0.4 0.686 66.2 41.6 -62.8 -21.1 5.0 70.9 33.2 37 63 A D T 3 S+ 0 0 103 120,-0.1 2,-0.3 119,-0.1 -1,-0.3 0.202 91.1 102.7-112.1 13.1 2.8 73.7 34.6 38 64 A E S < S- 0 0 65 -3,-1.6 2,-0.3 -4,-0.1 120,-0.1 -0.718 75.2-113.0 -92.1 150.0 -0.4 73.0 32.7 39 65 A R - 0 0 95 -2,-0.3 117,-0.2 117,-0.2 110,-0.2 -0.599 33.2-178.1 -86.3 143.7 -3.2 71.3 34.5 40 66 A F E -E 155 0B 1 115,-2.6 115,-1.5 -2,-0.3 2,-0.4 -0.965 37.3-101.6-135.7 149.9 -4.4 67.7 33.7 41 67 A P E -E 154 0B 12 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.617 30.6-153.7 -71.5 126.4 -7.2 65.6 35.2 42 68 A M > + 0 0 0 111,-2.3 3,-2.0 -2,-0.4 4,-0.1 0.789 23.1 174.0 -71.3 -31.0 -5.4 63.2 37.6 43 69 A C G > S- 0 0 0 110,-0.5 3,-2.1 100,-0.5 4,-0.2 -0.238 71.3 -6.9 50.7-139.7 -8.0 60.4 37.4 44 70 A S G > S+ 0 0 11 167,-0.3 3,-1.7 1,-0.3 4,-0.3 0.595 121.2 77.8 -62.4 -11.2 -6.8 57.3 39.4 45 71 A T G X S+ 0 0 0 -3,-2.0 3,-1.3 1,-0.3 4,-0.5 0.741 80.6 73.3 -69.7 -16.9 -3.3 58.8 40.0 46 72 A S G <> S+ 0 0 0 -3,-2.1 4,-1.5 1,-0.2 3,-0.5 0.711 77.3 77.9 -65.7 -18.6 -5.1 60.8 42.7 47 73 A K H <> S+ 0 0 0 -3,-1.7 4,-2.6 1,-0.2 -1,-0.2 0.796 83.0 64.0 -63.5 -26.0 -5.3 57.6 44.8 48 74 A V H <> S+ 0 0 0 -3,-1.3 4,-2.3 -4,-0.3 -1,-0.2 0.926 102.7 47.7 -63.6 -42.7 -1.6 58.0 45.7 49 75 A M H > S+ 0 0 1 -4,-0.5 4,-2.0 -3,-0.5 -1,-0.2 0.895 112.0 49.0 -66.4 -38.9 -2.4 61.2 47.6 50 76 A A H X S+ 0 0 0 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.936 112.8 46.6 -67.1 -46.4 -5.4 59.7 49.4 51 77 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.917 113.0 50.2 -61.0 -41.3 -3.4 56.6 50.5 52 78 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.875 106.8 54.9 -64.6 -36.3 -0.5 58.7 51.6 53 79 A A H X S+ 0 0 3 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.883 109.5 46.7 -64.5 -38.9 -2.8 61.0 53.7 54 80 A V H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.887 109.8 53.9 -70.6 -38.7 -4.2 57.9 55.5 55 81 A L H X S+ 0 0 1 -4,-2.3 4,-0.6 1,-0.2 -2,-0.2 0.919 106.6 52.9 -60.7 -38.8 -0.6 56.7 56.1 56 82 A K H >< S+ 0 0 67 -4,-2.4 3,-1.3 1,-0.2 4,-0.4 0.926 108.0 50.1 -62.4 -42.1 0.2 60.2 57.6 57 83 A Q H >< S+ 0 0 56 -4,-1.8 3,-1.6 1,-0.3 4,-0.3 0.891 102.9 61.3 -62.2 -37.8 -2.8 59.8 60.0 58 84 A S H 3< S+ 0 0 11 -4,-2.2 3,-0.5 1,-0.3 -1,-0.3 0.654 85.6 77.7 -65.1 -13.7 -1.5 56.3 61.0 59 85 A E T << S+ 0 0 66 -3,-1.3 -1,-0.3 -4,-0.6 3,-0.2 0.809 106.7 30.5 -66.2 -27.5 1.8 57.9 62.2 60 86 A T S < S+ 0 0 129 -3,-1.6 2,-0.3 -4,-0.4 -1,-0.2 0.311 121.6 54.0-111.8 6.2 -0.1 59.0 65.4 61 87 A Q > - 0 0 95 -3,-0.5 3,-2.1 -4,-0.3 4,-0.4 -0.750 65.0-171.4-140.3 87.6 -2.6 56.1 65.5 62 88 A K T 3 S+ 0 0 189 -2,-0.3 3,-0.2 1,-0.3 -1,-0.1 0.711 86.3 44.6 -54.5 -26.8 -0.6 52.8 65.4 63 89 A Q T > S+ 0 0 124 1,-0.2 3,-1.5 2,-0.1 4,-0.4 0.387 82.2 102.2 -99.9 4.1 -3.8 50.7 65.0 64 90 A L G X S+ 0 0 2 -3,-2.1 3,-2.1 1,-0.3 29,-0.5 0.909 77.4 54.5 -53.0 -48.0 -5.4 52.9 62.3 65 91 A L G 3 S+ 0 0 30 -4,-0.4 29,-2.3 1,-0.3 30,-0.4 0.657 107.4 52.0 -64.4 -14.1 -4.5 50.6 59.4 66 92 A N G < S+ 0 0 95 -3,-1.5 -1,-0.3 27,-0.2 -2,-0.2 0.434 81.6 120.1 -98.3 -1.7 -6.1 47.7 61.2 67 93 A Q < - 0 0 83 -3,-2.1 26,-1.2 -4,-0.4 27,-0.1 -0.452 64.5-127.6 -66.2 125.0 -9.3 49.6 61.7 68 94 A P E -F 92 0C 83 0, 0.0 2,-0.4 0, 0.0 24,-0.2 -0.436 20.5-162.0 -75.7 150.5 -12.2 47.8 60.0 69 95 A V E -F 91 0C 28 22,-1.8 22,-1.8 -2,-0.1 2,-0.2 -0.996 20.5-120.7-133.3 127.1 -14.5 49.7 57.6 70 96 A E E -F 90 0C 117 -2,-0.4 2,-0.6 20,-0.2 20,-0.2 -0.445 18.6-156.6 -69.7 134.7 -17.9 48.4 56.6 71 97 A I E -F 89 0C 0 18,-2.3 17,-2.7 15,-0.4 18,-0.7 -0.962 15.4-170.8-113.8 116.4 -18.6 47.8 52.9 72 98 A K >> - 0 0 86 -2,-0.6 3,-2.0 15,-0.2 4,-0.6 -0.707 37.2-110.6-106.3 157.9 -22.3 48.0 52.0 73 99 A P G >4 S+ 0 0 74 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.892 119.7 56.7 -51.5 -40.4 -24.0 47.0 48.7 74 100 A A G 34 S+ 0 0 94 1,-0.2 -3,-0.0 -3,-0.0 13,-0.0 0.686 95.0 66.9 -66.4 -18.9 -24.7 50.7 48.2 75 101 A D G <4 S+ 0 0 46 -3,-2.0 -1,-0.2 8,-0.1 2,-0.1 0.702 74.4 106.1 -75.4 -21.3 -21.0 51.6 48.4 76 102 A L << + 0 0 56 -3,-1.2 2,-0.1 -4,-0.6 4,-0.1 -0.396 46.4 174.4 -64.1 132.4 -20.1 49.8 45.2 77 103 A V - 0 0 46 -2,-0.1 3,-0.2 2,-0.1 -1,-0.1 0.012 50.7 -52.1-111.7-137.5 -19.4 52.2 42.4 78 104 A N S S+ 0 0 106 1,-0.3 2,-0.3 -2,-0.1 -2,-0.1 0.766 122.1 20.9 -80.8 -28.7 -18.1 51.5 38.8 79 105 A Y + 0 0 119 25,-0.1 27,-3.0 1,-0.0 28,-0.4 -0.882 63.6 148.5-145.1 109.5 -15.0 49.4 39.3 80 106 A N > + 0 0 15 -2,-0.3 4,-2.2 25,-0.2 5,-0.2 -0.411 3.0 160.5-142.1 60.6 -14.6 47.5 42.6 81 107 A P T 4 S+ 0 0 33 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.805 84.8 28.4 -53.5 -34.0 -12.6 44.2 41.9 82 108 A I T >4 S+ 0 0 27 2,-0.1 3,-1.4 -3,-0.1 4,-0.4 0.892 117.9 52.7 -95.9 -49.9 -11.7 43.9 45.6 83 109 A A G >4 S+ 0 0 0 1,-0.3 3,-2.0 2,-0.2 4,-0.2 0.819 96.9 67.0 -59.7 -33.4 -14.4 45.6 47.5 84 110 A E G >< S+ 0 0 114 -4,-2.2 3,-0.9 1,-0.3 -1,-0.3 0.802 95.4 58.3 -60.1 -26.3 -17.2 43.6 45.9 85 111 A K G < S+ 0 0 145 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.648 108.5 46.9 -75.6 -12.7 -15.9 40.5 47.6 86 112 A H G X S+ 0 0 54 -3,-2.0 3,-2.0 -4,-0.4 -15,-0.4 0.208 74.3 140.5-114.5 13.9 -16.4 42.1 50.9 87 113 A V T < S+ 0 0 36 -3,-0.9 -15,-0.2 1,-0.3 3,-0.1 -0.336 78.8 17.3 -59.8 140.3 -19.9 43.6 50.6 88 114 A N T 3 S+ 0 0 117 -17,-2.7 -1,-0.3 1,-0.3 2,-0.2 0.627 125.8 71.0 66.8 17.2 -21.8 43.2 53.9 89 115 A G E < S-F 71 0C 29 -3,-2.0 -18,-2.3 -18,-0.7 -1,-0.3 -0.471 84.2 -98.4-134.2-154.9 -18.4 42.6 55.5 90 116 A T E -F 70 0C 68 -20,-0.2 2,-0.3 -2,-0.2 -20,-0.2 -0.911 16.3-162.0-137.1 163.3 -15.4 44.8 56.3 91 117 A M E -F 69 0C 1 -22,-1.8 -22,-1.8 -2,-0.3 2,-0.1 -0.980 26.5-122.7-138.7 142.9 -12.0 45.8 55.0 92 118 A T E > -F 68 0C 31 -2,-0.3 4,-2.9 -24,-0.2 5,-0.2 -0.449 29.0-108.2 -83.0 163.5 -9.3 47.4 57.0 93 119 A L H > S+ 0 0 0 -26,-1.2 4,-2.3 -29,-0.5 -27,-0.2 0.840 122.8 54.1 -61.7 -30.0 -7.7 50.7 56.0 94 120 A A H > S+ 0 0 25 -29,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.923 110.1 47.1 -68.8 -40.4 -4.6 48.8 55.0 95 121 A E H > S+ 0 0 89 -30,-0.4 4,-2.6 2,-0.2 -2,-0.2 0.918 113.1 48.5 -65.5 -41.6 -6.7 46.5 52.8 96 122 A L H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 5,-0.2 0.890 111.3 50.8 -65.2 -37.5 -8.5 49.5 51.3 97 123 A S H X S+ 0 0 0 -4,-2.3 4,-2.6 -5,-0.2 5,-0.3 0.928 112.6 44.9 -66.1 -44.7 -5.2 51.3 50.7 98 124 A A H X S+ 0 0 19 -4,-2.5 4,-2.8 2,-0.2 5,-0.5 0.912 114.2 49.9 -66.7 -40.4 -3.7 48.3 48.9 99 125 A A H X>S+ 0 0 4 -4,-2.6 6,-1.9 -5,-0.2 4,-1.6 0.925 112.8 46.9 -63.3 -44.2 -6.9 47.7 46.9 100 126 A A H X5S+ 0 0 0 -4,-2.7 4,-0.8 4,-0.3 -2,-0.2 0.944 121.2 35.7 -63.2 -47.8 -7.0 51.4 45.8 101 127 A L H <5S+ 0 0 2 -4,-2.6 108,-0.2 -5,-0.2 -2,-0.2 0.927 125.0 35.9 -75.8 -43.6 -3.3 51.6 44.9 102 128 A Q H <5S+ 0 0 34 -4,-2.8 87,-1.8 -5,-0.3 88,-0.3 0.714 136.0 18.5 -86.5 -21.2 -2.7 48.1 43.4 103 129 A Y H <5S- 0 0 91 -4,-1.6 -3,-0.2 -5,-0.5 -2,-0.2 0.421 95.1-123.8-124.4 -6.6 -6.0 47.5 41.7 104 130 A S << - 0 0 15 -4,-0.8 2,-0.3 -5,-0.5 -4,-0.3 0.852 40.3-176.0 62.6 36.6 -7.4 51.0 41.4 105 131 A D > - 0 0 0 -6,-1.9 4,-1.8 1,-0.1 -25,-0.2 -0.500 15.0-157.8 -67.0 124.6 -10.5 49.8 43.3 106 132 A N H > S+ 0 0 8 -27,-3.0 4,-2.1 -2,-0.3 34,-0.3 0.794 89.5 53.2 -79.2 -30.5 -13.0 52.8 43.4 107 133 A T H > S+ 0 0 0 -28,-0.4 4,-1.6 2,-0.2 -1,-0.2 0.914 109.9 52.2 -67.5 -40.3 -15.0 51.8 46.4 108 134 A A H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 3,-0.4 0.938 108.1 50.0 -60.4 -47.2 -11.7 51.5 48.3 109 135 A M H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.924 107.0 55.2 -57.0 -44.4 -10.7 55.0 47.2 110 136 A N H X S+ 0 0 34 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.852 106.6 51.0 -59.4 -31.8 -14.0 56.3 48.4 111 137 A K H X S+ 0 0 37 -4,-1.6 4,-2.1 -3,-0.4 -1,-0.2 0.877 109.4 50.1 -71.6 -37.8 -13.4 54.8 51.8 112 138 A L H X S+ 0 0 0 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.939 111.8 48.3 -64.1 -44.4 -10.0 56.5 52.0 113 139 A I H ><>S+ 0 0 2 -4,-2.8 5,-2.9 1,-0.2 3,-0.5 0.917 111.4 49.8 -61.5 -43.5 -11.6 59.8 51.0 114 140 A A H ><5S+ 0 0 68 -4,-2.3 3,-1.6 1,-0.2 -1,-0.2 0.883 105.9 56.5 -63.0 -38.9 -14.3 59.4 53.7 115 141 A Q H 3<5S+ 0 0 52 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.792 107.9 49.1 -62.9 -26.1 -11.6 58.6 56.3 116 142 A L T <<5S- 0 0 24 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.348 125.1-104.8 -94.6 3.8 -10.0 61.9 55.4 117 143 A G T < 5S- 0 0 69 -3,-1.6 -3,-0.2 -5,-0.1 3,-0.2 0.651 75.9 -42.0 83.6 17.5 -13.3 63.7 55.8 118 144 A G S >>> S+ 0 0 24 0, 0.0 4,-1.7 0, 0.0 3,-1.1 0.858 129.9 61.7 -51.5 -39.2 -12.1 65.3 48.9 120 146 A G H 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76.6 -66.2 -14.4 16.5 82.5 16.7 405 169 B L G 3< S+ 0 0 2 -4,-1.8 -100,-0.5 1,-0.3 3,-0.3 0.647 91.1 60.9 -69.8 -7.6 20.0 81.1 16.8 406 170 B N G < + 0 0 19 -3,-1.7 69,-1.9 -5,-0.2 -1,-0.3 0.188 63.9 109.2-102.4 13.6 20.9 84.2 18.8 407 171 B T < - 0 0 31 -3,-1.6 -1,-0.2 67,-0.2 -2,-0.1 0.813 58.1-164.1 -60.6 -30.1 18.6 83.7 21.9 408 172 B A - 0 0 6 -3,-0.3 -1,-0.1 1,-0.2 -2,-0.1 0.795 10.0-175.0 51.4 38.5 21.7 82.9 23.9 409 173 B I > - 0 0 70 1,-0.1 3,-2.4 5,-0.1 -1,-0.2 -0.468 34.2-104.7 -68.0 127.3 19.8 81.3 26.8 410 174 B P T 3 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -108,-0.1 -0.257 106.0 13.1 -52.1 129.6 22.1 80.4 29.7 411 175 B G T 3 S+ 0 0 83 1,-0.3 -2,-0.1 -110,-0.2 -109,-0.0 0.262 91.7 128.4 87.3 -14.6 22.7 76.6 29.7 412 176 B D < - 0 0 25 -3,-2.4 -1,-0.3 1,-0.1 -410,-0.1 -0.652 44.4-161.1 -77.7 121.8 21.2 76.0 26.3 413 177 B P > + 0 0 52 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 0.625 53.8 114.5 -80.1 -9.9 23.7 74.0 24.2 414 178 B R T 3 S+ 0 0 35 1,-0.2 -6,-0.1 -413,-0.1 -16,-0.1 -0.334 84.5 2.8 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0.913 114.7 46.1 -63.3 -41.6 41.3 75.6 16.3 425 189 B T H X S+ 0 0 2 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.921 110.2 52.0 -68.8 -41.7 38.7 75.6 13.5 426 190 B L H X S+ 0 0 2 -4,-3.0 4,-2.5 1,-0.2 5,-0.3 0.887 109.7 51.6 -63.2 -33.2 39.4 79.3 12.5 427 191 B R H X>S+ 0 0 63 -4,-2.1 4,-2.6 -5,-0.2 5,-1.5 0.947 110.7 47.3 -66.5 -45.9 43.1 78.4 12.3 428 192 B Q H <5S+ 0 0 48 -4,-2.2 6,-1.7 3,-0.2 7,-0.5 0.891 115.5 46.1 -63.2 -36.5 42.3 75.4 10.1 429 193 B L H <5S+ 0 0 2 -4,-2.7 -1,-0.2 5,-0.2 -2,-0.2 0.895 125.3 26.6 -72.4 -41.2 40.0 77.5 7.9 430 194 B T H <5S+ 0 0 0 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.712 139.0 16.8 -98.7 -23.6 42.2 80.6 7.4 431 195 B L T <5S+ 0 0 48 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.1 0.519 119.7 53.7-124.3 -15.3 45.8 79.3 7.8 432 196 B G S - 0 0 21 -2,-0.3 4,-2.7 -119,-0.1 3,-0.3 -0.324 48.1-102.3 -65.6 154.5 41.4 74.5 -0.9 437 201 B E H > S+ 0 0 115 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.864 121.1 47.3 -48.4 -47.7 44.0 77.3 -1.4 438 202 B T H > S+ 0 0 107 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.893 114.6 47.4 -62.4 -41.2 41.7 79.6 -3.5 439 203 B Q H > S+ 0 0 33 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.877 110.0 52.1 -69.2 -39.0 38.8 79.1 -1.0 440 204 B R H X S+ 0 0 53 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.943 110.8 48.9 -60.7 -46.7 41.1 79.8 2.0 441 205 B A H X S+ 0 0 34 -4,-2.4 4,-2.5 -5,-0.3 -2,-0.2 0.877 110.3 51.2 -59.8 -39.8 42.3 83.0 0.3 442 206 B Q H X S+ 0 0 66 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.909 109.6 49.2 -65.9 -43.0 38.7 84.0 -0.4 443 207 B L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.929 112.4 48.1 -61.8 -44.3 37.6 83.5 3.2 444 208 B V H X S+ 0 0 9 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.910 110.0 52.6 -64.4 -40.9 40.6 85.5 4.5 445 209 B T H X S+ 0 0 87 -4,-2.5 4,-1.1 1,-0.2 -1,-0.2 0.926 110.6 47.6 -60.4 -44.2 39.9 88.3 2.0 446 210 B W H >< S+ 0 0 20 -4,-2.4 3,-0.5 1,-0.2 -2,-0.2 0.940 112.5 48.6 -62.2 -46.0 36.3 88.5 3.2 447 211 B L H >< S+ 0 0 3 -4,-2.5 22,-1.6 1,-0.2 3,-1.6 0.891 108.5 53.0 -62.6 -39.8 37.3 88.5 6.9 448 212 B K H 3< S+ 0 0 93 -4,-2.6 -1,-0.2 20,-0.3 -2,-0.2 0.762 107.4 54.9 -67.4 -22.3 39.9 91.2 6.3 449 213 B G T << S+ 0 0 33 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.295 78.1 138.2 -93.1 9.5 37.1 93.3 4.7 450 214 B N < - 0 0 16 -3,-1.6 -86,-0.2 1,-0.1 -85,-0.1 -0.246 38.5-163.0 -56.7 140.9 34.8 93.1 7.6 451 215 B T S S+ 0 0 81 -87,-1.9 3,-0.3 1,-0.1 -1,-0.1 0.565 77.6 59.6-100.5 -11.9 33.0 96.4 8.4 452 216 B T S S+ 0 0 35 -88,-0.3 3,-0.3 17,-0.2 -1,-0.1 0.403 83.7 75.0-102.1 5.3 31.8 95.6 12.0 453 217 B G > > + 0 0 2 1,-0.2 3,-1.6 16,-0.1 5,-0.6 0.457 53.3 100.9-106.5 6.2 34.9 94.9 14.0 454 218 B A T 3 5S+ 0 0 84 1,-0.3 -1,-0.2 -3,-0.3 -2,-0.1 0.778 89.6 46.8 -59.1 -25.1 36.8 98.1 14.8 455 219 B A T 3 5S+ 0 0 38 -3,-0.3 59,-0.4 3,-0.1 -1,-0.3 0.456 110.7 54.2 -95.8 -2.0 35.4 98.2 18.4 456 220 B S T X>5S- 0 0 1 -3,-1.6 3,-1.0 57,-0.1 4,-0.6 0.434 120.5 -18.4-104.4-122.9 36.1 94.6 19.3 457 221 B I G >45S+ 0 0 0 1,-0.2 3,-1.9 2,-0.2 4,-0.2 0.928 134.0 56.4 -51.9 -45.5 39.3 92.5 19.3 458 222 B R G >4 - 0 0 57 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 -0.251 38.8-122.8 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