==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-SEP-01 1JWP . COMPND 2 MOLECULE: BETA-LACTAMASE TEM; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR X.WANG,G.MINASOV,B.K.SHOICHET . 263 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11176.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 70.3 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 . 38 14.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 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 . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 35.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.3 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 0 0 0 0 0 0 1 2 1 1 2 0 0 1 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 1 0 0 1 2 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 . 2 0 0 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 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 H >> 0 0 91 0, 0.0 3,-1.7 0, 0.0 4,-0.8 0.000 360.0 360.0 360.0 144.2 3.0 1.4 8.6 2 27 A P H 3> + 0 0 83 0, 0.0 4,-1.3 0, 0.0 3,-0.3 0.754 360.0 65.9 -52.1 -32.6 6.5 1.5 7.1 3 28 A E H 3> S+ 0 0 102 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.790 95.9 57.0 -65.6 -27.4 6.5 5.4 7.2 4 29 A T H <> S+ 0 0 1 -3,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.862 103.1 53.3 -72.6 -30.9 6.5 5.3 11.0 5 30 A L H X S+ 0 0 46 -4,-0.8 4,-3.3 -3,-0.3 5,-0.3 0.852 100.9 61.2 -69.9 -29.5 9.6 3.1 11.0 6 31 A V H X S+ 0 0 91 -4,-1.3 4,-2.2 1,-0.2 -1,-0.2 0.952 109.2 42.6 -58.1 -44.7 11.2 5.9 8.8 7 32 A K H X S+ 0 0 25 -4,-1.4 4,-2.7 2,-0.2 -2,-0.2 0.876 113.2 50.9 -69.2 -38.5 10.6 8.2 11.8 8 33 A V H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.944 113.1 45.3 -65.1 -44.3 11.7 5.7 14.4 9 34 A K H X S+ 0 0 109 -4,-3.3 4,-1.7 1,-0.2 -2,-0.2 0.914 112.8 51.6 -65.1 -38.0 15.0 5.1 12.4 10 35 A D H X S+ 0 0 59 -4,-2.2 4,-2.8 -5,-0.3 5,-0.3 0.902 105.2 56.3 -62.7 -42.9 15.4 8.8 12.0 11 36 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.924 105.6 51.7 -55.1 -44.3 14.9 9.2 15.8 12 37 A E H X>S+ 0 0 25 -4,-2.0 4,-1.5 1,-0.2 5,-1.1 0.888 110.7 48.2 -59.4 -41.5 17.8 6.8 16.3 13 38 A D H <5S+ 0 0 90 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.929 113.6 45.1 -66.2 -47.5 20.0 8.9 14.0 14 39 A Q H <5S+ 0 0 99 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.873 120.2 40.4 -66.6 -36.6 19.2 12.2 15.6 15 40 A L H <5S- 0 0 14 -4,-2.6 227,-0.5 -5,-0.3 228,-0.4 0.651 95.3-139.3 -87.0 -15.3 19.6 10.9 19.1 16 41 A G T <5S+ 0 0 63 -4,-1.5 2,-0.3 -5,-0.2 -3,-0.2 0.877 71.0 98.2 58.6 36.6 22.6 8.8 18.3 17 42 A A S -A 232 0A 43 5,-3.0 4,-2.1 -2,-0.4 207,-0.3 -0.646 24.7-150.1 -74.6 125.2 -3.3 -4.5 18.1 26 51 A L T 4 S+ 0 0 16 205,-2.0 -1,-0.2 -2,-0.5 206,-0.2 0.891 90.5 41.5 -63.9 -42.5 -5.0 -4.5 21.5 27 52 A N T 4 S+ 0 0 143 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.941 127.2 27.9 -71.1 -51.5 -7.8 -6.9 20.6 28 53 A S T 4 S- 0 0 68 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.697 92.1-130.2 -87.1 -23.0 -5.8 -9.5 18.5 29 54 A G < + 0 0 24 -4,-2.1 2,-0.1 1,-0.3 -3,-0.1 0.432 54.2 153.4 84.4 -1.8 -2.4 -9.2 20.1 30 55 A K - 0 0 128 -6,-0.1 -5,-3.0 1,-0.1 2,-0.7 -0.383 48.7-125.2 -67.9 133.5 -0.9 -8.8 16.5 31 56 A I E -B 24 0A 67 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.701 28.1-178.0 -79.2 116.8 2.3 -7.0 16.2 32 57 A L E - 0 0 58 -9,-2.6 2,-0.3 -2,-0.7 -1,-0.2 0.847 65.3 -11.2 -85.1 -37.4 1.6 -4.3 13.6 33 58 A E E +B 23 0A 40 -10,-1.3 -10,-2.1 -29,-0.0 -1,-0.3 -0.973 67.7 177.3-159.9 148.4 5.1 -2.7 13.4 34 59 A S E -B 22 0A 42 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.992 18.6-166.8-155.6 161.8 8.3 -3.0 15.4 35 60 A F E S-B 21 0A 52 -14,-2.5 -14,-2.9 -2,-0.3 -2,-0.0 -0.901 87.0 -12.9-151.0 120.0 12.0 -1.9 15.7 36 61 A R S > S+ 0 0 77 -2,-0.3 3,-1.8 -16,-0.2 123,-0.1 0.861 81.2 168.5 53.3 40.3 14.4 -3.7 18.1 37 62 A P T 3 S+ 0 0 35 0, 0.0 122,-2.6 0, 0.0 123,-0.5 0.766 70.7 38.0 -54.1 -32.5 11.3 -5.4 19.6 38 63 A E T 3 S+ 0 0 165 120,-0.2 2,-0.3 119,-0.2 -2,-0.1 0.160 90.4 109.0-109.7 20.0 13.3 -7.9 21.6 39 64 A E S < S- 0 0 65 -3,-1.8 2,-0.2 1,-0.1 120,-0.1 -0.736 72.8-108.8 -93.7 147.4 16.2 -5.7 22.7 40 65 A R + 0 0 64 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.516 38.2 172.2 -83.5 141.8 16.5 -4.7 26.3 41 66 A F E -E 156 0B 0 115,-2.6 115,-2.1 -2,-0.2 2,-0.1 -0.982 40.2 -95.8-142.0 150.5 15.8 -1.2 27.7 42 67 A P E -E 155 0B 14 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.449 26.3-150.7 -65.5 136.2 15.5 0.3 31.2 43 68 A M > + 0 0 2 111,-2.2 3,-2.0 101,-0.2 112,-0.1 0.840 26.5 174.4 -77.2 -34.1 11.9 0.5 32.3 44 69 A M G > S- 0 0 0 110,-0.5 3,-1.9 100,-0.4 4,-0.2 -0.278 72.2 -14.5 54.9-146.4 12.4 3.5 34.5 45 70 A S G > S+ 0 0 9 1,-0.3 3,-1.5 167,-0.3 -1,-0.3 0.561 120.7 85.4 -63.5 -7.0 8.9 4.7 35.8 46 71 A T G X> S+ 0 0 0 -3,-2.0 3,-1.2 1,-0.3 4,-0.6 0.744 78.0 69.9 -65.8 -17.8 7.1 2.6 33.2 47 72 A F H <> S+ 0 0 1 -3,-1.9 4,-2.2 1,-0.2 3,-0.3 0.746 78.6 77.9 -69.5 -21.4 7.4 -0.2 35.7 48 73 A K H <> S+ 0 0 0 -3,-1.5 4,-1.8 1,-0.2 -1,-0.2 0.726 88.7 56.2 -61.4 -22.4 4.9 1.5 38.1 49 74 A V H <> S+ 0 0 0 -3,-1.2 4,-1.6 -4,-0.2 -1,-0.2 0.907 108.9 46.1 -73.3 -41.9 2.1 0.4 35.9 50 75 A L H X S+ 0 0 0 -4,-0.6 4,-2.0 -3,-0.3 -2,-0.2 0.855 110.4 55.3 -66.5 -35.6 3.2 -3.3 36.3 51 76 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.934 109.7 43.9 -62.2 -49.9 3.6 -2.7 40.1 52 77 A a H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 -1,-0.2 0.803 108.6 59.5 -69.7 -24.2 0.0 -1.5 40.5 53 78 A G H X S+ 0 0 0 -4,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.946 108.3 44.6 -65.4 -43.2 -1.1 -4.3 38.3 54 79 A A H X S+ 0 0 5 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.863 111.9 53.4 -67.1 -36.9 0.5 -6.7 40.8 55 80 A V H >X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 3,-0.7 0.964 108.9 47.9 -60.9 -51.5 -1.1 -4.7 43.7 56 81 A L H 3X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.3 -1,-0.2 0.798 106.6 57.9 -60.2 -29.3 -4.6 -5.0 42.1 57 82 A S H 3X S+ 0 0 34 -4,-1.6 4,-1.7 2,-0.2 -1,-0.3 0.847 106.8 48.9 -69.1 -32.5 -4.0 -8.8 41.6 58 83 A R H <<>S+ 0 0 65 -4,-1.4 5,-3.4 -3,-0.7 6,-0.8 0.896 110.5 50.8 -70.9 -43.0 -3.5 -8.9 45.4 59 84 A V H ><5S+ 0 0 34 -4,-2.2 3,-2.1 4,-0.3 -2,-0.2 0.962 109.4 49.7 -59.6 -51.5 -6.7 -6.9 46.0 60 85 A D H 3<5S+ 0 0 55 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.892 110.5 51.2 -53.7 -42.5 -8.7 -9.3 43.7 61 86 A A T 3<5S- 0 0 67 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.321 119.5-109.4 -80.6 8.6 -7.3 -12.3 45.5 62 87 A G T < 5S+ 0 0 63 -3,-2.1 -3,-0.2 2,-0.2 -2,-0.1 0.810 91.1 112.1 68.9 29.8 -8.3 -10.9 48.9 63 88 A Q S - 0 0 101 -2,-0.3 3,-1.4 1,-0.1 29,-0.4 -0.992 11.4-144.0-126.8 132.4 -7.2 -3.6 50.3 66 91 A L T 3 S+ 0 0 24 -2,-0.4 29,-2.4 1,-0.3 30,-0.3 0.821 104.3 51.5 -62.6 -29.3 -7.2 -0.4 48.2 67 92 A G T 3 S+ 0 0 46 27,-0.2 -1,-0.3 26,-0.2 2,-0.0 0.524 80.5 122.6 -85.8 -5.2 -8.4 1.6 51.2 68 93 A R < - 0 0 86 -3,-1.4 26,-2.0 25,-0.1 2,-0.5 -0.313 60.7-129.3 -59.6 136.3 -5.6 0.2 53.5 69 94 A R E -F 93 0C 116 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.762 16.4-158.9 -97.5 130.7 -3.6 3.0 55.0 70 95 A I E -F 92 0C 18 22,-2.9 22,-1.9 -2,-0.5 2,-0.4 -0.908 5.3-156.4-107.9 127.1 0.2 3.1 54.8 71 96 A H + 0 0 134 -2,-0.5 2,-0.2 20,-0.2 17,-0.1 -0.866 22.3 161.0-102.7 133.6 2.2 5.2 57.3 72 97 A Y - 0 0 17 -2,-0.4 2,-0.2 16,-0.3 19,-0.1 -0.812 19.3-144.2-139.5-179.9 5.7 6.4 56.4 73 98 A S >> - 0 0 45 -2,-0.2 3,-1.5 1,-0.0 4,-0.7 -0.808 40.5 -78.2-141.7-177.7 8.2 9.1 57.4 74 99 A Q G >4 S+ 0 0 128 1,-0.3 3,-1.4 -2,-0.2 -1,-0.0 0.875 121.9 63.2 -49.4 -42.7 10.9 11.5 56.3 75 100 A N G 34 S+ 0 0 148 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.806 98.5 55.8 -55.1 -33.1 13.4 8.5 56.2 76 101 A D G <4 S+ 0 0 71 -3,-1.5 -1,-0.3 2,-0.0 2,-0.2 0.703 83.3 106.9 -75.6 -20.9 11.3 6.9 53.4 77 102 A L << + 0 0 40 -3,-1.4 2,-0.2 -4,-0.7 3,-0.1 -0.434 44.2 176.3 -68.4 128.9 11.4 9.9 51.1 78 103 A V - 0 0 44 -2,-0.2 30,-0.3 1,-0.2 29,-0.1 -0.695 45.6 -54.3-119.5 175.2 13.7 9.6 48.0 79 104 A E S S+ 0 0 133 -2,-0.2 28,-0.3 1,-0.2 -1,-0.2 -0.124 115.9 18.3 -53.4 145.0 14.2 12.1 45.2 80 105 A Y + 0 0 114 1,-0.1 27,-2.3 27,-0.1 28,-0.2 0.982 69.4 145.1 56.6 72.4 11.1 13.2 43.3 81 106 A S > + 0 0 3 25,-0.2 4,-2.2 26,-0.2 5,-0.1 -0.562 9.2 160.5-134.1 65.5 8.2 12.5 45.6 82 107 A P T 4 S+ 0 0 31 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.757 77.8 33.9 -60.7 -30.8 5.8 15.4 45.0 83 108 A V T >4 S+ 0 0 30 2,-0.1 3,-2.1 -3,-0.1 4,-0.2 0.913 119.6 46.2 -91.5 -55.5 2.7 13.7 46.3 84 109 A T G >4 S+ 0 0 0 1,-0.3 3,-1.8 2,-0.2 7,-0.1 0.817 101.7 65.3 -57.2 -33.5 4.2 11.6 49.2 85 110 A E G 3< S+ 0 0 111 -4,-2.2 3,-0.3 1,-0.3 -1,-0.3 0.660 100.9 55.0 -66.1 -10.1 6.3 14.4 50.6 86 111 A K G < S+ 0 0 156 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.410 104.6 50.7-100.1 -0.6 3.0 16.2 51.4 87 112 A H <> + 0 0 78 -3,-1.8 4,-1.8 -4,-0.2 -15,-0.2 -0.004 62.9 123.7-128.8 31.0 1.4 13.4 53.4 88 113 A L T 4 S+ 0 0 50 -3,-0.3 -16,-0.3 1,-0.2 -1,-0.1 0.861 74.1 54.7 -59.1 -37.9 4.0 12.4 56.0 89 114 A T T 4 S+ 0 0 122 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.948 125.3 13.9 -66.0 -51.6 1.7 13.1 58.9 90 115 A D T 4 S- 0 0 112 1,-0.2 -1,-0.2 -19,-0.0 -2,-0.2 0.345 96.7-140.5-109.5 5.3 -1.4 10.9 58.1 91 116 A G < - 0 0 2 -4,-1.8 2,-0.3 -19,-0.1 -1,-0.2 -0.097 19.4 -92.0 67.4-168.9 0.0 8.7 55.4 92 117 A M E -F 70 0C 4 -22,-1.9 -22,-2.9 -4,-0.1 2,-0.1 -0.980 28.1-111.4-145.3 153.8 -1.8 7.6 52.2 93 118 A T E > -F 69 0C 13 -2,-0.3 4,-2.0 -24,-0.3 -24,-0.2 -0.376 36.6-104.4 -82.5 165.0 -4.0 4.6 51.2 94 119 A V H > S+ 0 0 0 -26,-2.0 4,-2.1 -29,-0.4 5,-0.2 0.888 123.2 52.3 -52.9 -41.3 -2.9 1.9 48.7 95 120 A R H > S+ 0 0 107 -29,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.895 108.8 47.7 -63.0 -46.2 -5.2 3.6 46.1 96 121 A E H > S+ 0 0 84 -30,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.800 110.9 53.9 -68.4 -26.3 -3.8 7.1 46.7 97 122 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 -2,-0.2 0.890 108.3 46.6 -76.6 -37.7 -0.3 5.6 46.3 98 123 A a H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.934 111.8 53.3 -68.5 -38.9 -0.9 3.9 43.0 99 124 A S H X>S+ 0 0 45 -4,-2.2 4,-2.4 1,-0.2 5,-0.5 0.925 112.7 43.8 -58.0 -45.9 -2.5 7.2 41.9 100 125 A A H X5S+ 0 0 3 -4,-2.0 6,-1.8 3,-0.2 4,-1.4 0.916 114.0 49.3 -65.7 -44.2 0.6 9.1 42.9 101 126 A A H X5S+ 0 0 0 -4,-2.7 4,-0.5 4,-0.3 -2,-0.2 0.910 121.5 33.4 -64.4 -42.1 3.0 6.6 41.4 102 127 A I H <5S+ 0 0 0 -4,-2.7 108,-0.2 -5,-0.2 -2,-0.2 0.956 125.4 35.9 -82.6 -50.6 1.2 6.4 38.0 103 128 A T H <5S+ 0 0 11 -4,-2.4 87,-2.3 -5,-0.3 88,-0.5 0.810 135.8 21.8 -75.1 -29.8 -0.1 9.9 37.4 104 129 A M H < - 0 0 0 -6,-1.8 4,-1.6 1,-0.2 -25,-0.2 -0.543 14.2-159.6 -68.7 115.2 6.1 9.6 42.6 107 132 A N H > S+ 0 0 8 -27,-2.3 4,-2.0 -2,-0.5 34,-0.2 0.884 88.3 50.5 -65.5 -42.9 9.2 7.6 43.5 108 133 A T H > S+ 0 0 1 -30,-0.3 4,-2.5 -28,-0.2 5,-0.2 0.912 107.5 55.0 -63.6 -39.4 8.5 7.2 47.2 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.917 107.8 50.3 -58.8 -41.0 5.0 6.0 46.4 110 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.7 1,-0.2 -1,-0.2 0.925 109.6 49.9 -63.6 -45.0 6.4 3.3 44.2 111 136 A N H X S+ 0 0 20 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.895 110.2 49.7 -61.3 -42.1 8.8 2.1 46.9 112 137 A L H X S+ 0 0 19 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.888 113.4 47.0 -64.6 -38.3 6.1 1.9 49.5 113 138 A L H X S+ 0 0 0 -4,-2.1 4,-1.2 -5,-0.2 -2,-0.2 0.880 108.8 53.3 -70.8 -39.5 4.0 -0.1 47.1 114 139 A L H X>S+ 0 0 0 -4,-2.7 5,-3.3 1,-0.2 4,-0.9 0.905 105.1 57.4 -60.7 -39.0 6.9 -2.5 46.2 115 140 A T H ><5S+ 0 0 88 -4,-2.0 3,-0.6 1,-0.2 -1,-0.2 0.884 101.5 55.7 -59.2 -38.6 7.3 -3.0 49.9 116 141 A T H 3<5S+ 0 0 24 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.808 110.7 42.8 -65.7 -31.3 3.6 -4.3 50.1 117 142 A I H 3<5S- 0 0 21 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.507 126.9 -91.9 -94.2 -5.5 4.1 -7.0 47.5 118 143 A G T <<5 - 0 0 48 -4,-0.9 4,-0.3 -3,-0.6 3,-0.2 0.613 67.2 -79.7 107.9 13.9 7.4 -8.2 48.7 119 144 A G S >> S+ 0 0 9 0, 0.0 4,-2.7 0, 0.0 17,-0.4 0.896 130.7 62.4 -50.4 -45.3 11.3 -6.3 43.1 121 146 A K H 3> S+ 0 0 166 1,-0.3 4,-1.8 -3,-0.2 -2,-0.2 0.852 106.5 43.7 -50.5 -43.0 11.8 -10.1 43.5 122 147 A E H <> S+ 0 0 106 -3,-0.8 4,-2.2 -4,-0.3 -1,-0.3 0.792 109.5 54.6 -76.6 -30.8 8.0 -10.6 43.9 123 148 A L H X S+ 0 0 1 -4,-1.5 4,-2.5 -3,-0.3 -2,-0.2 0.941 110.7 48.3 -66.3 -42.5 7.0 -8.2 41.1 124 149 A T H X S+ 0 0 36 -4,-2.7 4,-2.9 13,-0.3 5,-0.2 0.909 110.8 50.1 -62.3 -43.1 9.3 -10.2 38.8 125 150 A A H X S+ 0 0 43 -4,-1.8 4,-2.3 -5,-0.2 -1,-0.2 0.889 109.2 52.4 -62.3 -38.7 7.7 -13.5 40.1 126 151 A F H X S+ 0 0 31 -4,-2.2 4,-0.9 2,-0.2 -2,-0.2 0.942 112.0 46.2 -61.0 -45.9 4.3 -11.9 39.4 127 152 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.6 2,-0.2 3,-1.0 0.930 113.0 47.1 -63.1 -47.9 5.4 -11.1 35.8 128 153 A H H ><5S+ 0 0 105 -4,-2.9 3,-1.6 1,-0.3 -1,-0.2 0.894 108.8 58.0 -61.3 -37.5 6.9 -14.5 35.2 129 154 A N H 3<5S+ 0 0 139 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.709 106.1 48.4 -65.2 -22.9 3.7 -16.1 36.6 130 155 A M T <<5S- 0 0 18 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.189 130.4 -88.9-104.9 17.7 1.6 -14.2 34.0 131 156 A G T < 5S+ 0 0 42 -3,-1.6 2,-1.0 1,-0.2 -3,-0.2 0.478 89.3 124.0 95.0 2.0 3.8 -15.3 31.0 132 157 A D < + 0 0 9 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.2 -0.837 23.4 165.6 -98.8 98.9 6.3 -12.5 30.9 133 158 A H S S+ 0 0 126 -2,-1.0 -1,-0.1 1,-0.1 -5,-0.1 0.147 70.6 53.3 -95.3 16.4 9.6 -14.3 31.1 134 159 A V S S+ 0 0 46 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.774 83.0 81.1-114.3 -55.5 11.6 -11.2 30.0 135 160 A T + 0 0 4 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.274 55.0 176.4 -60.3 138.3 10.7 -8.2 32.2 136 161 A R - 0 0 74 19,-2.1 2,-0.5 16,-0.2 19,-0.4 -0.993 23.1-158.7-149.3 137.7 12.6 -8.0 35.5 137 162 A L + 0 0 3 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.979 20.6 163.1-113.9 130.7 12.7 -5.5 38.4 138 163 A D + 0 0 48 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.668 55.2 34.5-118.9 -28.9 15.8 -5.8 40.5 139 164 A R S S- 0 0 30 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.686 70.4-113.3-126.3 178.6 16.1 -2.6 42.5 140 165 A W > - 0 0 91 -2,-0.2 4,-1.8 1,-0.1 5,-0.2 -0.470 57.7 -40.9-103.6 173.6 14.2 0.1 44.2 141 166 A E T 4 S+ 0 0 4 1,-0.3 -1,-0.1 -34,-0.2 -30,-0.0 -0.621 119.3 12.4 -76.3 141.4 13.8 3.8 43.4 142 167 A P T >4 S+ 0 0 25 0, 0.0 3,-2.2 0, 0.0 -1,-0.3 -0.999 121.4 57.3 -95.6 -6.5 16.0 5.6 42.5 143 168 A E G >4 S+ 0 0 92 1,-0.3 3,-1.7 2,-0.2 -2,-0.2 0.726 92.8 72.7 -55.5 -22.8 18.8 3.0 41.7 144 169 A L G 3< S+ 0 0 2 -4,-1.8 -100,-0.4 1,-0.3 3,-0.4 0.633 89.7 62.7 -69.0 -10.9 16.5 1.2 39.2 145 170 A N G < + 0 0 15 -3,-2.2 69,-2.5 -5,-0.2 -1,-0.3 0.363 68.5 107.2 -93.1 3.4 17.0 4.2 36.9 146 171 A E < - 0 0 57 -3,-1.7 -1,-0.2 67,-0.2 -2,-0.1 0.771 58.6-162.6 -53.6 -34.0 20.8 3.7 36.5 147 172 A A - 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0 0 7 -2,-0.3 4,-2.6 -117,-0.2 5,-0.3 -0.884 28.7-111.4-123.4 159.1 11.8 -5.3 25.8 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.960 119.8 47.0 -57.8 -42.5 9.3 -3.4 23.7 159 184 A A H > S+ 0 0 17 -122,-2.6 4,-2.0 2,-0.2 5,-0.2 0.896 112.8 48.0 -63.5 -43.2 7.6 -6.7 22.9 160 185 A A H > S+ 0 0 12 -123,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.945 114.8 45.0 -64.3 -46.5 7.6 -8.0 26.4 161 186 A M H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.909 112.9 49.9 -64.7 -43.2 6.2 -4.8 27.8 162 187 A A H X S+ 0 0 0 -4,-2.6 4,-2.2 -5,-0.3 -1,-0.2 0.924 113.4 46.1 -62.3 -44.8 3.5 -4.3 25.1 163 188 A T H X S+ 0 0 55 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.896 113.3 49.6 -64.3 -41.7 2.3 -7.9 25.6 164 189 A T H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.927 111.2 48.6 -64.7 -43.9 2.2 -7.6 29.3 165 190 A L H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.899 109.0 53.9 -64.8 -35.7 0.3 -4.3 29.2 166 191 A R H X S+ 0 0 61 -4,-2.2 4,-1.3 1,-0.2 5,-0.5 0.945 110.3 46.7 -61.9 -46.3 -2.2 -5.9 26.8 167 192 A K H X S+ 0 0 63 -4,-2.2 4,-1.9 1,-0.2 6,-0.4 0.901 112.2 50.7 -62.7 -41.6 -2.8 -8.8 29.3 168 193 A L H < S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.906 116.3 39.7 -64.1 -40.8 -3.2 -6.4 32.2 169 194 A L H < S+ 0 0 13 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.527 134.8 14.2 -88.2 -8.3 -5.7 -4.2 30.4 170 195 A T H < S+ 0 0 60 -4,-1.3 -3,-0.2 -3,-0.3 -2,-0.2 0.456 100.9 97.2-142.9 -9.8 -7.9 -6.8 28.6 171 196 A G S >< S- 0 0 20 -4,-1.9 3,-0.6 -5,-0.5 8,-0.1 -0.213 81.4-113.4 -81.4 175.2 -7.1 -10.2 30.1 172 197 A E T 3 S+ 0 0 192 1,-0.2 -1,-0.1 7,-0.0 -4,-0.1 0.327 94.7 103.1 -86.2 7.2 -8.9 -12.1 32.8 173 198 A L T 3 S+ 0 0 64 -6,-0.4 2,-0.3 1,-0.1 -1,-0.2 0.894 87.2 28.7 -54.8 -43.8 -5.7 -11.5 34.8 174 199 A L S < S- 0 0 1 -3,-0.6 -117,-0.1 -7,-0.3 -1,-0.1 -0.889 95.2-102.9-119.2 150.0 -7.5 -8.8 36.7 175 200 A T > - 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