==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-FEB-13 4JB3 . COMPND 2 MOLECULE: HALOACID DEHALOGENASE-LIKE HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR M.W.VETTING,R.TORO,R.BHOSLE,P.R.KUMAR,A.GHOSH,N.F.AL OBAIDI, . 218 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10347.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 148 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 11 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 70 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.8 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 0 2 1 2 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 3 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 . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 -11 A V 0 0 153 0, 0.0 2,-0.7 0, 0.0 209,-0.1 0.000 360.0 360.0 360.0 164.3 19.5 110.9 -7.2 2 -10 A D - 0 0 113 1,-0.1 5,-0.1 5,-0.1 0, 0.0 -0.831 360.0-172.4-104.8 113.0 21.9 110.7 -4.2 3 -9 A L + 0 0 19 -2,-0.7 2,-0.2 3,-0.1 -1,-0.1 0.169 37.0 133.2 -96.0 17.1 20.3 109.1 -1.1 4 -8 A G > - 0 0 32 1,-0.1 3,-1.8 3,-0.0 4,-0.4 -0.488 65.4-120.4 -64.2 140.5 23.1 109.8 1.3 5 -7 A T G > S+ 0 0 40 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.822 109.2 60.4 -52.0 -43.2 21.8 111.3 4.5 6 -6 A E G 3 S+ 0 0 181 1,-0.3 -1,-0.3 3,-0.0 -3,-0.1 0.691 106.5 49.3 -64.6 -17.8 23.8 114.6 4.3 7 -5 A N G < S+ 0 0 102 -3,-1.8 -1,-0.3 -5,-0.1 2,-0.2 0.510 99.0 94.8 -88.0 -10.0 21.9 115.3 1.0 8 -4 A L < - 0 0 30 -3,-1.9 2,-0.4 -4,-0.4 -5,-0.0 -0.593 54.7-163.5 -97.9 147.9 18.6 114.6 2.5 9 -3 A Y - 0 0 170 -2,-0.2 2,-0.5 2,-0.0 -3,-0.0 -0.982 3.9-162.8-128.0 139.2 16.1 116.9 4.1 10 -2 A F + 0 0 30 -2,-0.4 2,-0.2 207,-0.0 207,-0.1 -0.975 21.1 148.3-127.5 123.5 13.2 116.0 6.4 11 -1 A Q + 0 0 128 -2,-0.5 2,-0.3 205,-0.4 -2,-0.0 -0.759 27.4 94.1-156.4 109.6 10.1 118.0 7.3 12 0 A S S S- 0 0 32 2,-0.3 205,-0.1 -2,-0.2 204,-0.1 -0.915 80.8 -79.8-165.6-169.1 6.6 116.8 8.1 13 1 A M S S+ 0 0 166 205,-0.4 2,-0.3 -2,-0.3 204,-0.1 0.522 90.2 110.5 -85.1 -5.4 4.3 115.8 11.0 14 2 A I + 0 0 19 202,-0.2 -2,-0.3 1,-0.2 165,-0.2 -0.544 32.0 164.2 -72.4 129.6 6.0 112.4 11.3 15 3 A K + 0 0 112 163,-3.3 100,-2.0 -2,-0.3 2,-0.3 0.581 61.2 41.8-115.2 -21.6 8.1 112.0 14.5 16 4 A N E -ab 115 179A 11 162,-1.9 164,-2.6 98,-0.2 2,-0.4 -0.953 58.8-159.0-133.1 147.8 8.5 108.2 14.7 17 5 A I E -ab 116 180A 0 98,-2.8 100,-2.8 -2,-0.3 2,-0.5 -0.998 4.8-164.4-130.9 128.9 9.2 105.4 12.2 18 6 A V E -ab 117 181A 1 162,-3.0 164,-3.2 -2,-0.4 2,-0.4 -0.968 12.9-168.0-115.2 118.8 8.4 101.8 12.9 19 7 A F E -ab 118 182A 3 98,-2.9 100,-2.5 -2,-0.5 164,-0.2 -0.837 17.2-137.3-106.2 144.0 10.1 99.2 10.6 20 8 A D > - 0 0 14 162,-2.0 5,-0.6 -2,-0.4 100,-0.2 -0.496 17.5-141.0 -78.2 164.4 9.5 95.5 10.1 21 9 A F T >>>S+ 0 0 2 1,-0.2 3,-1.8 3,-0.2 5,-1.8 0.861 79.9 49.9 -91.4 -81.1 12.7 93.4 9.8 22 10 A G B 345S+e 26 0B 12 99,-0.3 162,-0.3 1,-0.2 5,-0.2 -0.380 120.7 18.3 -63.6 133.5 12.1 90.7 7.2 23 11 A G T 345S+ 0 0 0 3,-3.0 -1,-0.2 1,-0.1 183,-0.2 0.232 133.3 42.7 92.2 -13.8 10.8 92.1 3.9 24 12 A V T <45S+ 0 0 0 -3,-1.8 184,-0.2 2,-0.4 -2,-0.2 0.610 124.7 20.1-126.1 -66.2 11.9 95.7 4.8 25 13 A I T < - 0 0 60 66,-2.7 4,-1.9 -2,-0.4 3,-0.3 -0.858 1.9-176.3-126.7 97.9 13.3 84.6 0.1 30 18 A R H > S+ 0 0 58 -2,-0.4 4,-2.7 1,-0.2 5,-0.2 0.851 83.5 56.1 -63.6 -35.6 10.6 82.1 1.0 31 19 A D H > S+ 0 0 103 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.877 107.4 49.0 -64.7 -36.8 11.7 79.6 -1.7 32 20 A K H > S+ 0 0 80 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.882 111.2 50.6 -68.5 -37.9 15.2 79.6 -0.1 33 21 A A H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.922 108.6 51.5 -62.4 -45.7 13.6 79.1 3.3 34 22 A V H X S+ 0 0 7 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.937 111.2 48.0 -58.0 -46.6 11.6 76.2 1.9 35 23 A Q H X S+ 0 0 130 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.895 110.4 52.2 -58.8 -42.0 14.8 74.6 0.5 36 24 A A H X S+ 0 0 21 -4,-2.2 4,-0.6 1,-0.2 -1,-0.2 0.876 112.8 43.8 -66.3 -39.7 16.6 75.1 3.8 37 25 A F H >X>S+ 0 0 0 -4,-2.5 5,-2.1 2,-0.2 3,-0.7 0.858 108.4 56.9 -75.1 -34.1 13.9 73.4 5.8 38 26 A I H ><5S+ 0 0 64 -4,-2.5 3,-1.7 1,-0.2 -2,-0.2 0.908 99.7 62.1 -58.5 -37.7 13.5 70.5 3.3 39 27 A K H 3<5S+ 0 0 187 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.813 101.3 52.1 -57.5 -32.1 17.3 69.9 3.9 40 28 A L H <<5S- 0 0 12 -3,-0.7 -1,-0.3 -4,-0.6 -2,-0.2 0.626 132.4 -91.1 -77.3 -15.5 16.4 69.2 7.5 41 29 A G T <<5S+ 0 0 36 -3,-1.7 2,-2.0 -4,-0.6 -3,-0.2 0.362 86.2 131.9 117.1 -2.3 13.8 66.6 6.5 42 30 A L > < + 0 0 3 -5,-2.1 3,-1.9 1,-0.2 4,-0.1 -0.540 28.2 174.1 -83.1 78.6 10.7 68.9 6.4 43 31 A A T 3 S+ 0 0 85 -2,-2.0 3,-0.3 1,-0.3 -1,-0.2 0.736 73.9 49.1 -63.0 -24.8 9.7 67.5 3.0 44 32 A D T >> S+ 0 0 73 1,-0.2 3,-1.7 -3,-0.2 4,-0.9 0.077 70.9 124.2-102.4 24.9 6.4 69.5 3.0 45 33 A A H <> + 0 0 0 -3,-1.9 4,-2.6 1,-0.3 3,-0.3 0.782 62.3 68.9 -53.8 -31.9 7.9 72.8 4.0 46 34 A D H 34 S+ 0 0 89 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.805 104.6 42.2 -60.3 -30.6 6.4 74.5 0.9 47 35 A T H <4 S+ 0 0 127 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.2 0.696 118.0 47.3 -86.0 -22.4 3.0 74.1 2.4 48 36 A R H < S+ 0 0 85 -4,-0.9 7,-0.4 -3,-0.3 -2,-0.2 0.898 92.4 79.6 -87.7 -44.3 4.1 75.1 5.9 49 37 A L < - 0 0 5 -4,-2.6 2,-0.3 5,-0.1 5,-0.0 -0.413 55.9-168.7 -80.9 141.8 6.2 78.3 5.5 50 38 A D - 0 0 65 -2,-0.1 4,-0.1 1,-0.1 -2,-0.0 -0.853 26.3-139.2-123.9 160.2 4.7 81.8 5.1 51 39 A K S S+ 0 0 88 -2,-0.3 3,-0.1 2,-0.1 -1,-0.1 0.702 100.4 14.6 -85.5 -20.6 6.2 85.2 4.1 52 40 A Y S S+ 0 0 91 1,-0.2 2,-0.3 132,-0.0 69,-0.1 0.695 129.1 21.4-128.6 -35.7 4.1 87.2 6.6 53 41 A H - 0 0 56 107,-0.0 -1,-0.2 105,-0.0 -2,-0.1 -0.870 66.5-147.7-150.9 107.7 2.4 85.1 9.3 54 42 A Q - 0 0 10 -2,-0.3 2,-0.2 4,-0.2 -5,-0.1 -0.278 13.1-157.9 -72.9 161.8 3.5 81.6 10.3 55 43 A T >> + 0 0 78 -7,-0.4 3,-1.2 4,-0.1 4,-1.1 -0.771 51.7 14.5-128.5 176.7 1.2 78.9 11.5 56 44 A G H 3> S- 0 0 46 1,-0.3 4,-2.2 -2,-0.2 3,-0.3 -0.217 129.7 -15.0 58.7-142.3 1.5 75.7 13.6 57 45 A I H 3> S+ 0 0 23 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.755 137.4 61.6 -67.8 -23.1 4.7 75.3 15.6 58 46 A F H <> S+ 0 0 4 -3,-1.2 4,-2.1 2,-0.2 -1,-0.2 0.923 107.3 43.8 -66.8 -43.8 6.3 78.0 13.5 59 47 A Q H X S+ 0 0 52 -4,-1.1 4,-1.4 -3,-0.3 6,-0.3 0.912 110.8 55.2 -62.4 -45.1 3.6 80.5 14.8 60 48 A E H <>S+ 0 0 76 -4,-2.2 5,-2.2 1,-0.2 6,-1.5 0.900 108.8 48.1 -57.9 -40.4 4.0 79.1 18.4 61 49 A L H ><5S+ 0 0 0 -4,-2.2 3,-1.4 1,-0.2 -1,-0.2 0.944 111.2 49.8 -63.5 -45.3 7.8 79.8 18.2 62 50 A E H 3<5S+ 0 0 11 -4,-2.1 60,-0.4 1,-0.3 -1,-0.2 0.660 112.6 48.1 -74.1 -11.6 7.2 83.4 16.9 63 51 A E T 3<5S- 0 0 19 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.381 114.1-115.2-102.4 1.2 4.7 84.0 19.7 64 52 A G T < 5S+ 0 0 41 -3,-1.4 -3,-0.2 -4,-0.3 -2,-0.1 0.597 85.1 119.3 77.4 11.0 7.0 82.7 22.4 65 53 A K S - 0 0 54 -2,-0.4 4,-2.7 1,-0.1 5,-0.2 -0.317 33.6-100.4 -72.0 168.1 10.9 78.1 23.3 68 56 A A H > S+ 0 0 15 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.916 126.3 47.4 -55.1 -43.8 13.7 77.7 20.7 69 57 A D H > S+ 0 0 89 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.902 111.2 49.9 -66.6 -43.2 14.5 74.3 22.2 70 58 A E H > S+ 0 0 100 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.906 111.9 48.5 -63.2 -40.8 10.9 73.2 22.3 71 59 A F H X S+ 0 0 0 -4,-2.7 4,-3.2 2,-0.2 5,-0.3 0.928 109.3 53.1 -62.6 -45.6 10.5 74.2 18.6 72 60 A R H X S+ 0 0 30 -4,-2.4 4,-2.3 -5,-0.2 11,-0.3 0.920 110.9 47.6 -54.1 -46.5 13.7 72.3 17.8 73 61 A K H X S+ 0 0 103 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.942 115.0 43.6 -61.1 -50.9 12.3 69.2 19.4 74 62 A Q H X S+ 0 0 75 -4,-2.6 4,-1.6 2,-0.2 -2,-0.2 0.869 113.2 51.3 -69.3 -34.6 8.9 69.4 17.7 75 63 A L H X S+ 0 0 0 -4,-3.2 4,-2.1 1,-0.2 -1,-0.2 0.923 109.2 52.5 -63.0 -43.8 10.4 70.2 14.3 76 64 A G H X>S+ 0 0 2 -4,-2.3 5,-2.0 -5,-0.3 4,-1.3 0.872 105.1 54.3 -58.8 -38.7 12.7 67.2 14.7 77 65 A D H <5S+ 0 0 93 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.895 109.4 48.3 -64.9 -38.1 9.7 65.0 15.4 78 66 A L H <5S+ 0 0 81 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.881 114.2 46.2 -62.8 -39.8 8.1 66.2 12.2 79 67 A C H <5S- 0 0 23 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.608 110.8-122.4 -81.0 -13.9 11.4 65.5 10.3 80 68 A G T <5S+ 0 0 67 -4,-1.3 2,-0.3 -5,-0.2 -3,-0.2 0.696 80.5 78.8 76.8 20.0 11.8 62.1 11.9 81 69 A R S - 0 0 81 -2,-0.3 4,-1.7 1,-0.1 5,-0.2 -0.595 25.9-115.3 -86.5 162.5 20.8 70.4 16.7 85 73 A M H > S+ 0 0 82 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.892 113.9 56.0 -62.5 -37.5 20.2 74.1 17.5 86 74 A E H > S+ 0 0 106 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.896 107.6 45.2 -68.0 -39.2 22.7 75.1 14.9 87 75 A E H > S+ 0 0 45 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.854 113.3 51.8 -74.3 -26.6 21.1 73.3 12.0 88 76 A T H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.920 110.7 48.4 -70.0 -43.0 17.7 74.7 13.1 89 77 A K H X S+ 0 0 32 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.926 109.0 53.3 -59.2 -46.1 19.2 78.2 13.2 90 78 A Q H X S+ 0 0 98 -4,-2.5 4,-0.7 1,-0.2 -1,-0.2 0.869 106.4 52.9 -62.4 -34.1 20.7 77.7 9.8 91 79 A A H >< S+ 0 0 3 -4,-1.7 3,-1.1 1,-0.2 4,-0.3 0.946 109.1 49.1 -64.6 -46.6 17.3 76.7 8.3 92 80 A W H >< S+ 0 0 4 -4,-2.1 3,-1.9 1,-0.3 -2,-0.2 0.880 105.5 57.1 -56.7 -40.2 15.7 79.9 9.7 93 81 A L H >< S+ 0 0 32 -4,-2.3 3,-1.8 1,-0.3 -1,-0.3 0.678 87.0 80.6 -69.4 -13.6 18.5 82.0 8.2 94 82 A G T << S+ 0 0 7 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.697 80.4 67.8 -61.0 -20.3 17.5 80.5 4.9 95 83 A F T < S+ 0 0 8 -3,-1.9 -66,-2.7 -4,-0.3 2,-0.3 0.707 96.1 70.6 -67.7 -21.7 14.7 83.0 4.9 96 84 A F B < -F 28 0C 22 -3,-1.8 2,-0.2 -68,-0.2 -68,-0.2 -0.770 60.2-154.3-115.0 144.6 17.2 85.9 4.5 97 85 A N - 0 0 57 -70,-1.6 -70,-0.1 -2,-0.3 3,-0.1 -0.643 53.1 -79.1 -93.6 163.7 19.5 87.4 1.9 98 86 A E - 0 0 154 -2,-0.2 -71,-0.3 1,-0.1 -1,-0.1 -0.335 62.7 -94.7 -60.1 147.6 22.6 89.4 3.2 99 87 A V - 0 0 15 36,-0.4 2,-0.8 -73,-0.1 -73,-0.1 -0.370 27.4-120.4 -70.3 141.7 21.5 92.9 4.2 100 88 A D >> - 0 0 47 -75,-0.5 3,-1.5 1,-0.2 4,-1.2 -0.766 20.3-152.9 -76.5 109.8 21.7 95.8 1.8 101 89 A L H 3> S+ 0 0 47 -2,-0.8 4,-2.5 1,-0.3 5,-0.2 0.717 89.9 70.5 -62.2 -20.3 24.1 98.1 3.7 102 90 A R H 3> S+ 0 0 119 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.895 99.7 48.3 -60.5 -37.3 22.5 101.1 1.8 103 91 A K H <> S+ 0 0 2 -3,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.913 110.6 49.3 -70.8 -41.9 19.3 100.5 3.9 104 92 A L H X S+ 0 0 0 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.920 112.0 48.6 -62.8 -43.5 21.2 100.2 7.2 105 93 A D H X S+ 0 0 83 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.900 110.4 51.8 -63.7 -38.7 23.1 103.5 6.5 106 94 A Y H X S+ 0 0 6 -4,-2.0 4,-1.8 -5,-0.2 -2,-0.2 0.930 109.1 50.2 -62.7 -43.8 19.9 105.2 5.6 107 95 A I H X S+ 0 0 2 -4,-2.4 4,-1.2 1,-0.2 -2,-0.2 0.899 106.0 54.7 -65.0 -39.8 18.3 104.1 8.9 108 96 A L H < S+ 0 0 51 -4,-2.2 3,-0.5 1,-0.2 4,-0.4 0.900 107.6 52.1 -57.7 -38.3 21.3 105.4 10.9 109 97 A G H >< S+ 0 0 3 -4,-1.7 3,-1.2 1,-0.2 4,-0.4 0.865 102.8 58.8 -66.3 -36.7 20.7 108.7 9.2 110 98 A L H >X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.2 3,-1.8 0.809 91.0 70.5 -58.2 -32.6 17.0 108.7 10.2 111 99 A R T 3< S+ 0 0 85 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.704 87.7 63.9 -67.5 -17.3 17.9 108.5 13.9 112 100 A K T <4 S+ 0 0 158 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.766 120.7 21.6 -70.5 -24.7 19.2 112.0 13.8 113 101 A S T <4 S+ 0 0 74 -3,-1.8 2,-0.3 -4,-0.4 -2,-0.2 0.574 123.3 42.0-119.7 -17.9 15.7 113.2 13.0 114 102 A Y S < S- 0 0 15 -4,-2.3 2,-0.5 -97,-0.0 -98,-0.2 -0.946 72.1-115.3-135.1 153.1 13.3 110.4 14.2 115 103 A H E -a 16 0A 100 -100,-2.0 -98,-2.8 -2,-0.3 2,-0.5 -0.781 42.2-157.5 -78.6 129.2 12.5 107.9 16.9 116 104 A V E +a 17 0A 2 -2,-0.5 31,-3.5 -100,-0.2 32,-0.8 -0.954 15.5 175.4-119.7 130.4 13.0 104.6 15.2 117 105 A Y E -ac 18 148A 26 -100,-2.8 -98,-2.9 -2,-0.5 2,-0.4 -0.927 23.0-136.6-129.8 156.0 11.5 101.3 16.3 118 106 A L E +ac 19 149A 3 30,-2.0 32,-2.4 -2,-0.3 2,-0.4 -0.918 17.2 179.5-107.7 139.0 11.3 97.8 15.1 119 107 A L E + c 0 150A 0 -100,-2.5 2,-0.4 -2,-0.4 32,-0.2 -0.916 26.0 154.2-136.5 110.2 8.1 95.8 15.2 120 108 A S E - c 0 151A 1 30,-2.3 32,-2.7 -2,-0.4 2,-0.7 -0.990 51.5-124.3-147.1 143.8 8.5 92.3 13.8 121 109 A N + 0 0 22 -2,-0.4 -99,-0.3 30,-0.2 2,-0.2 -0.779 63.3 127.4 -76.7 116.3 7.4 88.8 13.7 122 110 A T - 0 0 3 -2,-0.7 31,-0.3 -60,-0.4 -2,-0.0 -0.836 43.5-134.5-157.7-169.6 10.6 86.9 14.6 123 111 A N > - 0 0 0 -2,-0.2 4,-2.4 29,-0.1 5,-0.2 -0.948 36.3 -94.1-156.1 165.1 12.2 84.3 16.8 124 112 A P H > S+ 0 0 39 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.773 117.6 58.7 -61.0 -28.4 15.3 83.7 18.9 125 113 A F H > S+ 0 0 8 2,-0.2 4,-0.7 1,-0.2 -36,-0.1 0.959 112.0 39.0 -65.4 -50.2 17.1 81.9 16.1 126 114 A V H >> S+ 0 0 1 1,-0.2 4,-2.5 2,-0.2 3,-0.9 0.921 116.5 51.3 -64.7 -43.9 16.9 84.8 13.7 127 115 A M H 3X S+ 0 0 6 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.778 96.2 67.1 -69.7 -25.3 17.6 87.4 16.5 128 116 A S H 3< S+ 0 0 57 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.846 113.2 35.3 -62.5 -29.2 20.7 85.6 17.7 129 117 A W H X< S+ 0 0 26 -3,-0.9 3,-0.8 -4,-0.7 -2,-0.2 0.916 120.7 44.8 -81.7 -54.2 22.2 86.6 14.4 130 118 A A H 3< S+ 0 0 0 -4,-2.5 12,-2.8 1,-0.3 2,-0.8 0.878 110.5 54.1 -64.7 -39.0 20.5 90.0 13.8 131 119 A C T 3< S+ 0 0 41 -4,-2.6 -1,-0.3 10,-0.3 -4,-0.1 -0.260 103.7 70.4 -91.6 49.3 21.2 91.2 17.4 132 120 A S S X S- 0 0 17 -2,-0.8 3,-1.8 -3,-0.8 4,-0.2 -0.950 98.8 -96.4-151.9 165.8 24.9 90.5 17.2 133 121 A P G > S+ 0 0 86 0, 0.0 3,-0.6 0, 0.0 6,-0.3 0.661 116.7 72.3 -64.2 -11.6 27.9 91.9 15.5 134 122 A E G 3 + 0 0 140 -5,-0.2 -4,-0.1 1,-0.2 -3,-0.1 0.460 67.3 97.1 -80.5 -0.3 27.4 89.1 12.9 135 123 A F G < S- 0 0 0 -3,-1.8 -36,-0.4 -6,-0.2 2,-0.3 0.896 100.1 -19.1 -53.7 -44.7 24.4 91.0 11.5 136 124 A S S X S- 0 0 12 -3,-0.6 3,-1.8 -4,-0.2 -1,-0.1 -0.940 73.1 -89.0-155.5 174.2 26.5 92.5 8.7 137 125 A S T 3 S+ 0 0 106 -2,-0.3 -2,-0.0 1,-0.3 -3,-0.0 0.641 118.3 69.2 -67.1 -14.8 30.0 93.4 7.6 138 126 A E T 3 S- 0 0 107 2,-0.1 -1,-0.3 1,-0.0 -4,-0.1 0.642 102.3-135.0 -76.7 -15.8 29.6 96.7 9.4 139 127 A G < + 0 0 37 -3,-1.8 -2,-0.1 -6,-0.3 -5,-0.1 0.650 59.5 128.0 77.2 17.0 29.7 94.8 12.6 140 128 A K - 0 0 64 -7,-0.1 -1,-0.2 -6,-0.0 -8,-0.2 -0.898 56.4-124.9-108.2 133.3 26.8 96.5 14.3 141 129 A P > - 0 0 26 0, 0.0 3,-2.1 0, 0.0 4,-0.3 -0.304 30.0-105.1 -69.4 161.3 23.9 94.6 15.8 142 130 A L G > S+ 0 0 2 -12,-2.8 3,-2.0 1,-0.3 4,-0.2 0.818 118.2 70.7 -53.3 -33.0 20.3 95.4 14.8 143 131 A N G > S+ 0 0 74 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.759 86.9 63.9 -53.7 -30.9 19.9 97.1 18.2 144 132 A D G < S+ 0 0 61 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.647 97.0 58.7 -71.6 -13.9 22.2 99.9 17.0 145 133 A Y G < S+ 0 0 4 -3,-2.0 2,-0.3 -4,-0.3 -1,-0.2 0.431 108.5 32.8-100.1 1.9 19.7 100.9 14.3 146 134 A C S < S- 0 0 10 -3,-1.1 -29,-0.2 -4,-0.2 3,-0.1 -0.964 70.2-121.4-152.6 167.0 16.7 101.7 16.5 147 135 A D S S- 0 0 78 -31,-3.5 2,-0.3 1,-0.3 -30,-0.2 0.857 96.5 -2.8 -78.1 -37.5 15.6 103.0 19.9 148 136 A K E -c 117 0A 90 -32,-0.8 -30,-2.0 -3,-0.1 2,-0.5 -0.982 62.4-134.8-155.8 146.2 13.8 99.8 20.8 149 137 A L E -c 118 0A 25 -2,-0.3 2,-0.7 -32,-0.2 -30,-0.2 -0.899 10.4-162.5-101.1 126.9 12.9 96.4 19.3 150 138 A Y E -c 119 0A 5 -32,-2.4 -30,-2.3 -2,-0.5 2,-0.5 -0.928 17.8-171.0-109.2 108.8 9.4 95.0 19.7 151 139 A L E >> -c 120 0A 8 -2,-0.7 3,-1.6 -32,-0.2 4,-0.9 -0.870 25.2-138.9-111.8 126.9 9.7 91.3 19.0 152 140 A S H >>>S+ 0 0 0 -32,-2.7 4,-1.6 -2,-0.5 3,-1.0 0.850 100.7 56.6 -49.5 -44.3 6.7 89.0 18.6 153 141 A Y H 345S+ 0 0 47 -31,-0.3 -1,-0.3 1,-0.3 -90,-0.1 0.704 109.3 46.1 -70.2 -17.4 8.2 86.1 20.5 154 142 A Q H <45S+ 0 0 130 -3,-1.6 -1,-0.3 -92,-0.1 -2,-0.2 0.599 115.4 47.1 -93.8 -12.3 8.7 88.3 23.6 155 143 A L H <<5S- 0 0 39 -3,-1.0 -2,-0.2 -4,-0.9 -3,-0.1 0.565 102.8-122.1-109.2 -13.9 5.2 89.8 23.4 156 144 A G T <5S+ 0 0 28 -4,-1.6 2,-0.3 1,-0.2 -3,-0.1 0.548 80.4 76.1 88.8 7.4 3.0 86.8 22.9 157 145 A H < - 0 0 65 -5,-0.8 2,-0.4 -95,-0.2 -2,-0.2 -0.988 62.7-142.5-146.4 151.4 1.4 87.8 19.6 158 146 A T > - 0 0 2 -2,-0.3 3,-2.4 -37,-0.1 6,-0.1 -0.928 41.8 -71.1-113.0 144.0 2.3 88.0 15.9 159 147 A K T 3 S+ 0 0 0 -2,-0.4 29,-0.1 1,-0.3 28,-0.1 -0.404 114.9 43.8 -55.0 141.6 1.3 90.7 13.5 160 148 A P T 3 S+ 0 0 44 0, 0.0 -1,-0.3 0, 0.0 -107,-0.0 -0.890 88.3 109.7 -94.2 26.0 -1.4 91.3 12.2 161 149 A A X> - 0 0 23 -3,-2.4 3,-1.2 1,-0.2 4,-0.9 -0.404 67.3-139.0 -59.3 128.4 -2.8 90.8 15.7 162 150 A P H 3> S+ 0 0 64 0, 0.0 4,-2.4 0, 0.0 3,-0.2 0.810 96.3 72.1 -59.1 -27.6 -3.9 94.2 17.0 163 151 A E H 3> S+ 0 0 97 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.809 92.7 51.9 -60.3 -34.6 -2.5 93.3 20.4 164 152 A I H <> S+ 0 0 0 -3,-1.2 4,-2.0 2,-0.2 -1,-0.2 0.911 111.6 47.1 -72.2 -37.0 1.2 93.5 19.3 165 153 A F H X S+ 0 0 0 -4,-0.9 4,-2.7 1,-0.2 -2,-0.2 0.905 110.7 53.6 -65.8 -41.9 0.6 97.0 17.9 166 154 A D H X S+ 0 0 74 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.905 107.7 49.2 -60.8 -43.2 -1.2 98.0 21.1 167 155 A F H X S+ 0 0 87 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.944 112.4 48.9 -60.0 -46.9 1.7 96.9 23.3 168 156 A M H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 6,-0.3 0.910 112.0 47.9 -59.4 -45.9 4.1 98.9 21.1 169 157 A I H X S+ 0 0 33 -4,-2.7 4,-1.6 1,-0.2 5,-0.3 0.918 115.2 44.6 -63.6 -44.0 1.9 102.0 21.2 170 158 A K H < S+ 0 0 131 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.869 117.2 44.3 -70.6 -36.3 1.5 101.9 25.0 171 159 A D H < S+ 0 0 59 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.873 121.5 36.9 -75.3 -38.0 5.1 101.1 25.7 172 160 A S H < S- 0 0 16 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.665 93.7-138.6 -89.1 -21.1 6.6 103.7 23.3 173 161 A H < + 0 0 156 -4,-1.6 -3,-0.1 -5,-0.3 -4,-0.1 0.656 44.6 158.9 64.8 19.3 4.0 106.4 23.8 174 162 A V - 0 0 9 -6,-0.3 -1,-0.2 -5,-0.3 -2,-0.1 -0.401 44.4-128.0 -67.7 149.4 4.0 107.2 20.1 175 163 A I > - 0 0 86 1,-0.1 3,-1.7 3,-0.1 -160,-0.2 -0.904 18.7-141.1 -90.9 119.6 1.0 108.9 18.6 176 164 A P G > S+ 0 0 26 0, 0.0 3,-2.0 0, 0.0 22,-0.8 0.865 98.3 56.5 -53.4 -38.7 0.0 106.7 15.7 177 165 A S G 3 S+ 0 0 72 1,-0.3 -164,-0.1 20,-0.2 19,-0.1 0.686 108.5 48.8 -69.1 -16.3 -0.8 109.6 13.4 178 166 A E G < S+ 0 0 52 -3,-1.7 -163,-3.3 -164,-0.1 -162,-1.9 0.152 102.0 85.2-101.7 16.1 2.7 111.0 13.9 179 167 A T E < -b 16 0A 0 -3,-2.0 19,-2.3 17,-0.2 2,-0.6 -0.969 65.4-148.2-127.3 131.3 4.2 107.6 13.2 180 168 A L E -bd 17 198A 1 -164,-2.6 -162,-3.0 -2,-0.4 2,-0.6 -0.888 13.0-156.7 -98.9 120.7 5.1 105.9 9.8 181 169 A F E -bd 18 199A 1 17,-3.1 19,-2.4 -2,-0.6 2,-0.6 -0.868 6.3-164.7-100.0 122.0 4.7 102.2 9.8 182 170 A V E +bd 19 200A 0 -164,-3.2 -162,-2.0 -2,-0.6 2,-0.3 -0.930 26.0 141.9-114.8 111.0 6.9 100.5 7.2 183 171 A D - 0 0 0 17,-1.7 -160,-0.1 -2,-0.6 6,-0.1 -0.995 45.7-145.4-152.5 138.3 5.9 96.8 6.4 184 172 A D S S+ 0 0 8 -162,-0.3 2,-0.5 -2,-0.3 20,-0.2 0.583 75.5 94.5 -82.6 -9.5 5.8 94.8 3.2 185 173 A G > - 0 0 1 1,-0.1 4,-2.2 -133,-0.1 5,-0.2 -0.747 64.3-150.5 -94.8 125.7 2.8 92.7 4.4 186 174 A S H > S+ 0 0 57 -2,-0.5 4,-2.5 1,-0.2 5,-0.2 0.893 95.7 50.9 -57.3 -49.0 -0.7 93.8 3.4 187 175 A S H > S+ 0 0 80 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.892 111.6 49.3 -60.7 -38.0 -2.5 92.5 6.4 188 176 A N H > S+ 0 0 5 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.906 110.0 51.1 -66.7 -42.6 -0.1 94.3 8.7 189 177 A I H X S+ 0 0 6 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.911 107.7 53.7 -59.4 -43.0 -0.5 97.5 6.8 190 178 A H H X S+ 0 0 112 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.915 110.8 43.7 -63.9 -42.4 -4.3 97.3 7.0 191 179 A I H X S+ 0 0 16 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.912 112.3 54.4 -69.6 -37.4 -4.3 96.9 10.8 192 180 A G H <>S+ 0 0 0 -4,-2.4 5,-2.2 1,-0.2 4,-0.4 0.937 109.6 47.4 -57.1 -45.8 -1.7 99.7 11.1 193 181 A K H ><5S+ 0 0 119 -4,-2.8 3,-1.4 1,-0.2 -1,-0.2 0.909 109.1 54.1 -61.3 -43.8 -3.9 102.0 9.1 194 182 A E H 3<5S+ 0 0 158 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.849 106.7 52.1 -58.9 -36.7 -6.9 101.1 11.2 195 183 A L T 3<5S- 0 0 60 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.468 127.0 -98.7 -83.4 -2.0 -5.0 102.0 14.4 196 184 A G T < 5S+ 0 0 34 -3,-1.4 -17,-0.2 -4,-0.4 -3,-0.2 0.399 73.3 141.7 106.2 -0.6 -4.1 105.4 13.0 197 185 A F < - 0 0 9 -5,-2.2 2,-0.3 -6,-0.2 -1,-0.3 -0.378 54.0-121.9 -69.3 146.3 -0.6 105.0 11.6 198 186 A E E -d 180 0A 107 -19,-2.3 -17,-3.1 -22,-0.8 2,-0.3 -0.675 42.8-150.0 -72.2 144.4 0.6 106.5 8.5 199 187 A T E -d 181 0A 35 -2,-0.3 2,-0.4 -19,-0.2 -17,-0.2 -0.925 27.9-175.1-129.0 151.9 1.8 103.6 6.4 200 188 A F E -d 182 0A 7 -19,-2.4 -17,-1.7 -2,-0.3 12,-0.0 -0.968 9.1-164.7-140.5 123.1 4.3 102.7 3.7 201 189 A Q - 0 0 77 -2,-0.4 -17,-0.2 -19,-0.2 -19,-0.1 -0.797 13.8-172.3-112.0 86.3 4.3 99.3 2.1 202 190 A P - 0 0 7 0, 0.0 2,-0.4 0, 0.0 -2,-0.0 -0.326 30.5-101.8 -70.9 161.8 7.6 98.7 0.2 203 191 A E > - 0 0 148 1,-0.1 3,-2.2 -179,-0.0 2,-0.1 -0.699 41.8-103.6 -80.5 133.4 8.2 95.7 -2.0 204 192 A N T 3 S+ 0 0 48 -2,-0.4 -180,-0.1 1,-0.3 3,-0.1 -0.383 108.5 14.6 -53.0 122.5 10.3 93.0 -0.5 205 193 A G T 3 S+ 0 0 41 1,-0.3 -1,-0.3 -182,-0.2 2,-0.2 0.260 100.6 120.8 95.0 -11.7 13.8 93.3 -2.0 206 194 A A S < S- 0 0 31 -3,-2.2 2,-1.1 -183,-0.2 -1,-0.3 -0.538 71.9-112.0 -87.9 152.9 13.3 96.7 -3.4 207 195 A D + 0 0 59 -2,-0.2 3,-0.4 1,-0.1 4,-0.3 -0.713 37.6 175.7 -84.4 100.6 15.3 99.8 -2.6 208 196 A W > + 0 0 5 -2,-1.1 4,-2.7 -184,-0.2 5,-0.2 0.348 47.0 102.8 -89.2 5.8 12.8 102.0 -0.8 209 197 A R H > S+ 0 0 32 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.914 81.6 46.1 -60.8 -47.6 15.1 104.8 0.2 210 198 A Q H > S+ 0 0 112 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.948 116.1 45.0 -58.1 -50.4 13.9 107.3 -2.4 211 199 A E H > S+ 0 0 108 -4,-0.3 4,-2.7 1,-0.2 -2,-0.2 0.886 111.1 53.6 -66.2 -39.3 10.2 106.7 -1.8 212 200 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.925 107.8 51.2 -59.3 -42.4 10.7 106.8 2.0 213 201 A T H X S+ 0 0 20 -4,-2.3 4,-0.7 -5,-0.2 -2,-0.2 0.910 110.6 49.2 -60.7 -42.0 12.4 110.2 1.6 214 202 A V H >< S+ 0 0 85 -4,-2.1 3,-0.9 1,-0.2 4,-0.2 0.941 112.0 47.8 -61.1 -47.9 9.4 111.4 -0.5 215 203 A I H >< S+ 0 0 42 -4,-2.7 3,-1.7 1,-0.2 -2,-0.2 0.899 106.8 56.0 -61.5 -41.6 6.9 110.2 2.1 216 204 A L H 3< S+ 0 0 0 -4,-2.6 -205,-0.4 1,-0.3 -1,-0.2 0.657 110.6 46.8 -69.1 -13.4 8.7 111.7 5.0 217 205 A N T << 0 0 61 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.339 360.0 360.0-106.9 5.5 8.5 115.1 3.3 218 206 A S < 0 0 134 -3,-1.7 -205,-0.4 -4,-0.2 -3,-0.0 -0.380 360.0 360.0 -87.8 360.0 4.8 114.8 2.4