==== 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 HYDROLASE 07-FEB-07 2OTD . COMPND 2 MOLECULE: GLYCEROPHOSPHODIESTER PHOSPHODIESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI; . AUTHOR R.ZHANG,R.WU,S.CLANCY,S.JIANG,A.JOACHIMIAK,MIDWEST CENTER FO . 980 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40743.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 673 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 137 14.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 3.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 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 . 72 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 250 25.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 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 4 0 0 1 3 8 10 2 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 4 11 5 3 4 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 . 8 0 4 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 0 0 0 1 0 3 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 2 A S 0 0 125 0, 0.0 207,-0.0 0, 0.0 205,-0.0 0.000 360.0 360.0 360.0 140.0 107.3 65.5 16.3 2 3 A N - 0 0 150 1,-0.1 183,-0.0 2,-0.0 0, 0.0 -0.219 360.0-160.1 -74.0 158.4 108.6 65.1 12.7 3 4 A W + 0 0 38 1,-0.1 -1,-0.1 2,-0.0 0, 0.0 -0.839 24.9 165.7-153.1 90.9 106.8 66.6 9.7 4 5 A P + 0 0 55 0, 0.0 -1,-0.1 0, 0.0 105,-0.1 0.428 43.7 120.1 -88.9 0.1 107.0 65.7 6.0 5 6 A Y - 0 0 19 1,-0.1 31,-0.1 2,-0.1 4,-0.1 -0.375 62.9-110.8 -80.6 143.3 103.9 67.5 4.7 6 7 A P - 0 0 28 0, 0.0 -1,-0.1 0, 0.0 28,-0.0 -0.215 20.4-114.8 -64.5 158.9 104.1 70.3 2.1 7 8 A R S S+ 0 0 147 234,-0.2 224,-2.4 223,-0.1 2,-0.4 0.853 100.0 49.8 -59.4 -37.0 103.5 74.0 2.5 8 9 A I E -a 231 0A 2 233,-0.4 2,-0.4 222,-0.2 27,-0.3 -0.879 65.5-165.7-120.4 141.8 100.4 73.8 0.3 9 10 A V E -a 232 0A 0 222,-2.8 224,-2.9 -2,-0.4 2,-0.7 -0.979 20.7-130.2-131.9 130.7 97.4 71.5 0.3 10 11 A A E > -ab 233 37A 0 26,-2.7 28,-2.4 -2,-0.4 3,-1.6 -0.703 30.8-127.7 -85.4 110.4 94.8 71.0 -2.4 11 12 A H T 3> S- 0 0 16 222,-2.2 4,-1.8 -2,-0.7 3,-0.3 -0.346 82.8 -13.1 -67.6 121.8 91.4 71.3 -0.8 12 13 A R T 34 S- 0 0 39 26,-0.4 9,-1.8 1,-0.2 2,-1.2 0.804 119.8 -70.4 55.7 33.7 89.2 68.2 -1.5 13 14 A G T <4 S+ 0 0 0 -3,-1.6 -1,-0.2 25,-0.9 16,-0.1 -0.406 130.8 27.8 94.3 -60.4 91.5 67.0 -4.3 14 15 A G T >4 S- 0 0 0 -2,-1.2 3,-1.6 1,-0.4 4,-0.2 0.155 90.4-139.8-124.4 13.2 91.0 69.6 -7.0 15 16 A G T 3< - 0 0 5 -4,-1.8 3,-0.4 1,-0.3 -1,-0.4 -0.340 69.8 -35.2 56.6-135.2 90.0 72.8 -5.1 16 17 A K T 3 S+ 0 0 104 218,-1.9 -1,-0.3 1,-0.2 219,-0.1 0.420 126.4 84.2 -95.1 0.8 87.2 74.6 -7.0 17 18 A L S < S+ 0 0 6 -3,-1.6 -1,-0.2 217,-0.4 -2,-0.2 0.530 102.2 17.0 -77.4 -7.7 88.6 73.7 -10.4 18 19 A A S S- 0 0 2 -3,-0.4 2,-0.5 -4,-0.2 -4,-0.2 -0.942 104.0 -67.6-157.0 164.4 86.9 70.3 -10.4 19 20 A P - 0 0 0 0, 0.0 6,-0.4 0, 0.0 3,-0.4 -0.534 65.7-112.7 -68.6 118.2 84.1 68.5 -8.5 20 21 A E S S+ 0 0 23 -2,-0.5 -7,-0.2 1,-0.2 -8,-0.1 0.141 89.1 18.5 -51.6 156.8 85.3 68.0 -5.0 21 22 A N S S+ 0 0 7 -9,-1.8 2,-0.3 17,-0.2 -1,-0.2 0.848 96.9 126.1 50.3 42.5 86.1 64.7 -3.3 22 23 A T S > S- 0 0 0 -10,-0.5 4,-2.0 -3,-0.4 3,-0.3 -0.927 72.0-124.4-129.9 146.9 86.4 63.0 -6.6 23 24 A L H > S+ 0 0 17 69,-0.5 4,-2.2 -2,-0.3 5,-0.1 0.931 116.2 53.6 -47.9 -49.1 89.1 60.9 -8.4 24 25 A A H > S+ 0 0 15 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.836 105.9 52.7 -59.2 -32.7 89.0 63.3 -11.3 25 26 A A H > S+ 0 0 0 -6,-0.4 4,-2.4 -3,-0.3 -1,-0.2 0.915 106.6 52.1 -70.7 -42.5 89.6 66.3 -8.9 26 27 A I H X S+ 0 0 2 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.887 108.2 52.9 -60.2 -38.7 92.7 64.6 -7.5 27 28 A D H X S+ 0 0 44 -4,-2.2 4,-2.6 2,-0.2 3,-0.4 0.964 107.1 50.7 -59.4 -49.2 93.8 64.2 -11.1 28 29 A V H X S+ 0 0 3 -4,-2.3 4,-0.9 1,-0.3 -2,-0.2 0.915 107.1 55.8 -57.8 -36.5 93.3 68.0 -11.6 29 30 A G H ><>S+ 0 0 0 -4,-2.4 5,-1.9 1,-0.2 3,-0.7 0.892 107.1 47.7 -60.3 -41.9 95.4 68.5 -8.5 30 31 A A H ><5S+ 0 0 28 -4,-1.9 3,-2.5 -3,-0.4 -1,-0.2 0.889 102.8 64.0 -68.5 -37.0 98.3 66.5 -9.9 31 32 A K H 3<5S+ 0 0 82 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.727 104.2 47.3 -57.7 -25.0 98.0 68.5 -13.2 32 33 A Y T <<5S- 0 0 33 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.205 122.1-109.2 -99.9 16.2 98.9 71.7 -11.2 33 34 A G T < 5 + 0 0 38 -3,-2.5 -3,-0.2 1,-0.2 -2,-0.1 0.480 55.9 169.9 79.1 7.9 101.8 69.8 -9.6 34 35 A H < - 0 0 4 -5,-1.9 -1,-0.2 1,-0.1 3,-0.1 -0.218 24.4-160.8 -69.1 143.1 100.3 69.7 -6.1 35 36 A K S S+ 0 0 107 -27,-0.3 74,-2.9 1,-0.2 2,-0.3 0.544 70.7 33.3-101.2 -12.7 102.1 67.5 -3.6 36 37 A X E - c 0 109A 1 -28,-0.3 -26,-2.7 72,-0.3 2,-0.3 -0.979 61.2-161.8-151.0 135.6 99.4 66.9 -1.1 37 38 A I E -bc 10 110A 0 72,-2.5 74,-2.5 -2,-0.3 2,-0.4 -0.868 7.0-151.7-115.9 145.9 95.6 66.6 -1.1 38 39 A E E + c 0 111A 6 -28,-2.4 -25,-0.9 -2,-0.3 -26,-0.4 -0.931 24.0 168.4-106.5 143.1 93.0 66.9 1.6 39 40 A F E - c 0 112A 1 72,-1.9 74,-3.2 -2,-0.4 2,-0.5 -0.988 31.8-115.4-157.8 161.2 89.7 65.0 1.3 40 41 A D E - c 0 113A 0 -2,-0.3 12,-1.3 72,-0.2 2,-0.3 -0.807 29.2-161.6-107.6 123.9 86.7 64.1 3.4 41 42 A A E +Dc 51 114A 0 72,-3.0 74,-2.7 -2,-0.5 2,-0.3 -0.871 14.9 159.5-119.8 148.5 85.8 60.4 4.4 42 43 A K E -D 50 0A 0 8,-2.1 8,-2.1 -2,-0.3 2,-0.4 -0.886 34.8-102.8-147.2 170.7 82.7 58.5 5.7 43 44 A L E -D 49 0A 11 -2,-0.3 6,-0.2 6,-0.2 74,-0.1 -0.810 23.9-136.0-103.1 139.5 81.1 55.1 6.0 44 45 A S > - 0 0 5 4,-2.3 3,-1.4 -2,-0.4 27,-0.2 -0.350 42.8 -94.0 -75.3 173.6 78.4 53.6 3.9 45 46 A K T 3 S+ 0 0 118 25,-3.2 26,-0.2 22,-0.5 23,-0.1 0.870 130.9 44.9 -58.2 -37.3 75.6 51.8 5.7 46 47 A D T 3 S- 0 0 24 24,-0.4 -1,-0.3 322,-0.1 323,-0.1 0.372 126.6-100.0 -88.4 2.3 77.5 48.5 5.1 47 48 A G < + 0 0 3 -3,-1.4 2,-0.4 1,-0.3 -2,-0.1 0.820 67.9 146.6 87.8 31.8 80.9 50.0 6.1 48 49 A E - 0 0 58 47,-0.0 -4,-2.3 48,-0.0 2,-0.6 -0.807 47.2-127.8 -87.5 143.3 82.7 50.9 3.0 49 50 A I E +D 43 0A 4 -2,-0.4 47,-2.7 -6,-0.2 48,-0.4 -0.851 43.7 153.6 -95.7 122.1 84.9 54.0 3.3 50 51 A F E -DE 42 95A 0 -8,-2.1 -8,-2.1 -2,-0.6 2,-0.5 -0.794 42.9 -93.4-137.8 173.9 84.2 56.5 0.5 51 52 A L E +D 41 0A 1 43,-1.7 2,-0.2 -2,-0.2 -10,-0.2 -0.851 53.6 131.4-104.0 129.3 84.5 60.3 0.1 52 53 A L - 0 0 2 -12,-1.3 63,-0.1 -2,-0.5 -2,-0.1 -0.801 35.4-155.5-168.2 132.1 81.8 62.8 0.7 53 54 A H S S+ 0 0 36 -2,-0.2 -1,-0.1 -33,-0.1 4,-0.1 0.984 74.9 55.1 -75.3 -52.6 81.8 66.0 2.7 54 55 A D S S- 0 0 41 2,-0.2 13,-0.1 1,-0.1 63,-0.1 -0.221 80.6-122.7 -81.8 163.3 78.2 66.4 3.6 55 56 A D S S+ 0 0 38 12,-0.1 12,-1.2 11,-0.1 13,-0.6 0.816 99.0 56.7 -62.2 -34.3 75.8 64.1 5.4 56 57 A N B S-K 66 0B 56 10,-0.3 3,-0.4 11,-0.1 4,-0.3 -0.776 76.9-137.6-111.8 149.8 73.6 64.3 2.4 57 58 A L S S+ 0 0 2 8,-2.3 3,-0.4 -2,-0.3 6,-0.4 0.629 80.3 87.7 -75.4 -20.7 74.2 63.6 -1.3 58 59 A E S > S+ 0 0 68 1,-0.2 3,-0.9 7,-0.2 -1,-0.2 0.754 78.9 53.8 -57.2 -45.5 72.4 66.5 -2.8 59 60 A R T 3 S+ 0 0 107 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.886 122.1 26.9 -65.7 -40.6 74.9 69.3 -3.0 60 61 A T T 3 S+ 0 0 7 -3,-0.4 2,-0.3 -4,-0.3 -1,-0.2 -0.065 123.7 27.6-117.7 33.6 77.6 67.4 -4.8 61 62 A S S < S- 0 0 12 -3,-0.9 19,-0.2 2,-0.2 17,-0.0 -0.992 78.2 -99.9-172.4 176.3 75.6 64.9 -6.8 62 63 A N S S+ 0 0 97 17,-1.4 2,-0.1 -2,-0.3 -4,-0.1 0.305 92.1 94.1 -87.7 6.9 72.4 63.7 -8.5 63 64 A G - 0 0 11 -6,-0.4 2,-0.3 16,-0.2 -2,-0.2 -0.394 63.4-139.4 -95.2 176.0 71.5 61.7 -5.5 64 65 A W + 0 0 200 -7,-0.1 2,-0.1 -2,-0.1 -2,-0.1 -0.984 46.6 7.9-140.8 144.1 69.3 62.4 -2.4 65 66 A G S S- 0 0 27 -2,-0.3 -8,-2.3 1,-0.0 2,-0.9 -0.274 99.2 -11.6 88.1-168.1 69.3 61.9 1.3 66 67 A V B > -K 56 0B 37 -10,-0.2 3,-2.6 1,-0.2 -10,-0.3 -0.586 49.4-159.8 -83.4 104.7 71.8 60.6 3.9 67 68 A A G > S+ 0 0 0 -12,-1.2 3,-2.3 -2,-0.9 -22,-0.5 0.852 92.1 58.7 -44.1 -49.0 74.7 58.9 2.1 68 69 A G G 3 S+ 0 0 14 -13,-0.6 -1,-0.3 1,-0.3 -21,-0.1 0.622 98.1 60.9 -59.5 -16.2 75.6 57.0 5.3 69 70 A E G < S+ 0 0 138 -3,-2.6 -1,-0.3 -25,-0.1 2,-0.3 0.411 95.0 79.6 -90.5 -0.3 72.1 55.4 5.2 70 71 A L S < S- 0 0 59 -3,-2.3 -25,-3.2 -4,-0.2 -24,-0.4 -0.751 80.7-118.1-108.4 154.0 72.7 53.8 1.8 71 72 A N >> - 0 0 62 -2,-0.3 3,-2.5 -27,-0.2 4,-1.6 -0.659 30.4-111.7 -87.5 151.3 74.6 50.6 1.0 72 73 A W H 3> S+ 0 0 29 1,-0.3 4,-2.3 -2,-0.3 5,-0.2 0.858 115.1 64.2 -53.1 -42.1 77.6 50.8 -1.3 73 74 A Q H 34 S+ 0 0 146 1,-0.3 -1,-0.3 2,-0.2 -3,-0.0 0.758 110.4 41.5 -53.4 -24.0 75.9 49.0 -4.2 74 75 A D H X4 S+ 0 0 51 -3,-2.5 3,-1.4 2,-0.2 -1,-0.3 0.775 108.1 55.7 -95.2 -34.4 73.6 52.0 -4.3 75 76 A L H >< S+ 0 0 0 -4,-1.6 3,-1.5 1,-0.3 18,-0.5 0.787 97.0 69.9 -66.7 -22.6 76.1 54.7 -3.8 76 77 A L T 3< S+ 0 0 102 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.676 91.4 60.0 -63.3 -18.5 77.8 53.2 -6.8 77 78 A R T < S+ 0 0 178 -3,-1.4 -1,-0.3 -5,-0.2 2,-0.2 0.480 84.8 105.7 -90.4 -1.4 74.8 54.5 -8.9 78 79 A V < - 0 0 16 -3,-1.5 2,-0.7 -4,-0.1 15,-0.3 -0.509 63.1-141.4 -90.1 145.1 75.4 58.1 -8.0 79 80 A D + 0 0 16 -2,-0.2 -17,-1.4 13,-0.1 4,-0.2 -0.897 22.2 173.5-101.7 105.1 76.9 60.8 -10.3 80 81 A A S S+ 0 0 4 11,-3.7 -1,-0.1 -2,-0.7 10,-0.1 0.098 71.9 51.4 -96.8 20.9 79.2 63.0 -8.1 81 82 A G S >> S+ 0 0 0 10,-0.4 3,-2.5 8,-0.3 4,-1.1 0.735 84.8 66.7-124.0 -45.7 80.5 65.0 -11.1 82 83 A S T 34 S+ 0 0 45 6,-0.4 7,-0.1 7,-0.4 -2,-0.1 0.685 88.2 73.0 -69.7 -10.8 77.9 66.5 -13.5 83 84 A W T 34 S+ 0 0 98 -4,-0.2 -1,-0.3 1,-0.2 3,-0.1 0.791 104.8 42.3 -63.4 -26.7 76.7 68.9 -10.9 84 85 A Y T <4 S- 0 0 79 -3,-2.5 2,-0.3 1,-0.3 -2,-0.2 0.907 131.3 -19.7 -85.2 -51.2 80.0 70.7 -11.5 85 86 A S >< - 0 0 40 -4,-1.1 3,-0.9 1,-0.0 -1,-0.3 -0.971 57.4-110.6-150.1 162.0 80.4 70.6 -15.3 86 87 A K G > S+ 0 0 128 -2,-0.3 3,-0.8 1,-0.2 -4,-0.1 0.734 113.1 68.8 -67.1 -18.4 79.1 68.7 -18.2 87 88 A A G 3 S+ 0 0 6 1,-0.2 3,-0.3 -6,-0.1 -1,-0.2 0.764 90.2 59.6 -71.9 -27.1 82.6 67.2 -18.5 88 89 A F G X + 0 0 15 -3,-0.9 3,-1.9 -7,-0.3 -6,-0.4 0.057 63.5 133.6 -94.9 29.5 82.4 65.2 -15.3 89 90 A K T < S+ 0 0 85 -3,-0.8 -7,-0.4 1,-0.3 -8,-0.3 0.878 70.2 48.4 -44.1 -49.1 79.4 63.1 -16.4 90 91 A G T 3 S+ 0 0 42 -3,-0.3 -1,-0.3 -9,-0.1 -10,-0.1 0.757 77.9 139.5 -59.7 -19.0 80.9 59.7 -15.2 91 92 A E < - 0 0 18 -3,-1.9 -11,-3.7 -12,-0.2 -10,-0.4 -0.017 29.9-170.8 -73.3 117.9 82.0 60.8 -11.9 92 93 A P - 0 0 51 0, 0.0 -69,-0.5 0, 0.0 -13,-0.1 -0.519 35.5 -95.4 -92.0 156.0 81.5 58.3 -9.0 93 94 A L - 0 0 6 -18,-0.5 2,-0.4 -15,-0.3 -71,-0.1 -0.530 52.9-131.6 -61.1 124.8 81.8 58.5 -5.3 94 95 A P - 0 0 0 0, 0.0 -43,-1.7 0, 0.0 2,-0.1 -0.745 5.3-128.4 -91.9 137.2 85.3 57.1 -4.7 95 96 A L B > -E 50 0A 28 -2,-0.4 4,-1.5 -45,-0.2 -45,-0.3 -0.339 24.2-119.6 -66.5 155.3 86.4 54.5 -2.2 96 97 A L H > S+ 0 0 3 -47,-2.7 4,-2.4 1,-0.2 5,-0.2 0.845 113.6 61.9 -68.6 -30.5 89.3 55.3 0.1 97 98 A S H > S+ 0 0 58 -48,-0.4 4,-1.2 1,-0.2 -1,-0.2 0.912 104.9 48.1 -62.6 -39.5 91.2 52.4 -1.4 98 99 A Q H > S+ 0 0 78 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.858 109.1 51.8 -66.6 -38.9 91.1 54.1 -4.8 99 100 A V H X S+ 0 0 0 -4,-1.5 4,-2.8 2,-0.2 -2,-0.2 0.903 106.5 54.3 -66.3 -41.2 92.2 57.5 -3.4 100 101 A A H X S+ 0 0 2 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.867 108.2 52.0 -57.1 -35.9 95.2 55.8 -1.8 101 102 A E H X S+ 0 0 82 -4,-1.2 4,-2.3 2,-0.2 -2,-0.2 0.969 108.0 47.9 -69.9 -52.2 96.0 54.4 -5.2 102 103 A R H X S+ 0 0 59 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.933 109.8 55.2 -53.0 -47.1 95.9 57.8 -6.9 103 104 A C H <>S+ 0 0 0 -4,-2.8 5,-2.6 1,-0.2 4,-0.4 0.920 108.2 48.0 -50.2 -47.3 98.1 59.2 -4.2 104 105 A R H ><5S+ 0 0 116 -4,-1.9 3,-1.1 3,-0.2 -2,-0.2 0.952 113.5 47.0 -60.3 -50.9 100.7 56.5 -4.8 105 106 A E H 3<5S+ 0 0 113 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.814 119.3 38.5 -60.4 -38.5 100.7 57.1 -8.6 106 107 A H T 3<5S- 0 0 67 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.341 108.8-122.0 -91.5 6.4 100.9 60.8 -8.4 107 108 A G T < 5 + 0 0 51 -3,-1.1 2,-0.3 -4,-0.4 -3,-0.2 0.937 58.1 156.0 49.6 52.7 103.3 60.7 -5.5 108 109 A X < - 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0 0 67 -2,-0.3 -30,-0.2 1,-0.1 0, 0.0 -0.331 66.9 -99.8 -56.0 129.6 115.0 40.0 -50.1 633 142 C P - 0 0 57 0, 0.0 -31,-0.2 0, 0.0 2,-0.2 -0.242 36.4-116.6 -51.6 137.4 114.8 42.9 -47.8 634 143 C P - 0 0 2 0, 0.0 2,-0.7 0, 0.0 -31,-0.2 -0.522 25.0-118.2 -69.4 144.9 116.5 46.1 -49.1 635 144 C L E -b 603 0F 0 -33,-2.6 -31,-1.9 -2,-0.2 2,-0.6 -0.810 27.8-150.9 -83.3 111.6 119.5 47.4 -47.1 636 145 C L E +bc 604 656F 0 19,-2.5 21,-2.8 -2,-0.7 2,-0.3 -0.785 23.6 169.2 -85.2 119.1 118.6 50.9 -45.7 637 146 C S E +bc 605 657F 0 -33,-2.4 -31,-3.1 -2,-0.6 2,-0.3 -0.878 7.0 167.8-124.4 165.5 121.6 53.2 -45.2 638 147 C S E - c 0 658F 1 19,-1.2 21,-2.1 -2,-0.3 -31,-0.1 -0.864 39.9-143.1-170.5 141.1 122.1 56.9 -44.5 639 148 C F S S+ 0 0 67 -33,-0.3 2,-0.6 -2,-0.3 22,-0.1 0.700 89.4 84.1 -65.8 -24.5 124.7 59.5 -43.5 640 149 C E >> - 0 0 89 -34,-0.4 4,-1.9 1,-0.1 3,-0.8 -0.744 63.0-161.5 -94.9 119.1 121.9 61.1 -41.5 641 150 C I H 3> S+ 0 0 38 -2,-0.6 4,-2.9 1,-0.3 5,-0.2 0.878 91.8 62.6 -64.9 -44.3 121.1 59.8 -38.0 642 151 C D H 3> S+ 0 0 75 2,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.876 105.7 44.4 -21.5 -61.9 117.7 61.5 -38.2 643 152 C A H <> S+ 0 0 0 -3,-0.8 4,-2.6 1,-0.2 -2,-0.2 0.923 112.2 50.7 -78.1 -42.7 116.7 59.4 -41.1 644 153 C L H X S+ 0 0 1 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.895 110.8 49.6 -57.2 -45.7 118.0 56.1 -39.6 645 154 C E H X S+ 0 0 75 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.930 112.3 48.7 -58.8 -45.5 116.1 56.8 -36.3 646 155 C A H X S+ 0 0 18 -4,-2.4 4,-1.9 -5,-0.2 -2,-0.2 0.890 111.6 48.8 -61.9 -41.4 113.0 57.5 -38.3 647 156 C A H X S+ 0 0 1 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.856 106.8 57.3 -65.4 -39.1 113.4 54.3 -40.4 648 157 C Q H < S+ 0 0 38 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.910 111.2 41.5 -59.5 -46.5 114.0 52.3 -37.2 649 158 C Q H < S+ 0 0 157 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.862 118.7 45.9 -68.5 -37.5 110.6 53.3 -35.8 650 159 C A H < S+ 0 0 16 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.807 133.1 7.0 -79.5 -37.1 108.8 53.0 -39.0 651 160 C A >< + 0 0 1 -4,-2.6 3,-1.9 -5,-0.1 -1,-0.2 -0.537 65.0 174.1-148.2 74.5 110.1 49.6 -40.3 652 161 C P T 3 S+ 0 0 77 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.828 76.5 61.2 -59.6 -31.8 112.2 47.9 -37.6 653 162 C E T 3 S+ 0 0 102 2,-0.1 -5,-0.1 -5,-0.0 -2,-0.0 0.537 81.4 92.5 -76.0 -9.9 112.6 44.7 -39.5 654 163 C L S < S- 0 0 11 -3,-1.9 -3,-0.1 -7,-0.2 -19,-0.1 -0.764 86.1-115.2 -83.8 126.3 114.3 46.3 -42.5 655 164 C P - 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