==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 10-MAY-05 1ZMT . COMPND 2 MOLECULE: HALOALCOHOL DEHALOGENASE HHEC; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR R.M.DE JONG,J.J.W.TIESINGA,A.VILLA,L.TANG,D.B.JANSSEN, . 1008 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31607.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 752 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 130 12.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 71 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 106 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 360 35.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 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 4 0 0 0 0 0 12 4 8 0 0 0 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 2 6 12 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 PARALLEL BRIDGES PER LADDER . 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 67 0, 0.0 25,-2.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0-166.8 4.1 3.8 13.8 2 3 A T E -a 26 0A 12 23,-0.2 71,-2.4 25,-0.1 72,-2.2 -0.922 360.0-175.5-109.8 125.3 5.6 0.5 15.1 3 4 A A E -ab 27 74A 0 23,-3.1 25,-3.0 -2,-0.5 2,-0.4 -0.838 16.3-150.2-120.2 156.9 8.3 0.6 17.7 4 5 A I E -ab 28 75A 0 70,-2.2 72,-2.9 -2,-0.3 2,-0.5 -0.994 9.8-174.1-125.2 129.6 10.5 -1.9 19.5 5 6 A V E -ab 29 76A 0 23,-2.1 25,-2.6 -2,-0.4 3,-0.5 -0.992 15.2-151.1-123.9 120.9 11.8 -1.5 23.0 6 7 A T S S+ 0 0 3 70,-1.8 25,-0.2 -2,-0.5 4,-0.1 -0.469 73.7 14.8 -89.5 163.2 14.3 -4.1 24.3 7 8 A N S > S+ 0 0 25 -2,-0.1 3,-2.1 1,-0.1 6,-0.4 0.866 77.7 178.9 40.6 47.5 14.8 -5.3 27.9 8 9 A V T 3 + 0 0 0 22,-2.8 6,-0.3 -3,-0.5 9,-0.1 0.735 67.6 58.7 -51.7 -32.2 11.5 -3.6 28.6 9 10 A K T 3 S+ 0 0 61 21,-0.2 -1,-0.3 4,-0.2 2,-0.3 0.641 107.0 53.9 -75.6 -11.8 11.4 -4.5 32.3 10 11 A H S X S- 0 0 43 -3,-2.1 3,-2.8 68,-0.1 175,-0.1 -0.767 101.5 -12.5-125.6 166.9 14.7 -2.7 33.0 11 12 A F T 3 S- 0 0 10 173,-1.5 4,-0.3 1,-0.3 3,-0.3 -0.223 129.2 -11.7 51.9-122.1 16.6 0.5 32.8 12 13 A G T 3> S+ 0 0 0 1,-0.2 4,-1.9 67,-0.1 -1,-0.3 0.268 110.1 105.2 -93.8 15.6 14.7 2.9 30.4 13 14 A G H <> S+ 0 0 0 -3,-2.8 4,-2.7 -6,-0.4 5,-0.2 0.944 78.5 38.7 -59.9 -58.7 12.4 0.1 29.2 14 15 A M H > S+ 0 0 24 -6,-0.3 4,-2.6 -3,-0.3 5,-0.3 0.901 116.1 51.2 -64.0 -42.6 9.1 0.9 30.9 15 16 A G H > S+ 0 0 7 -4,-0.3 4,-1.9 1,-0.2 5,-0.2 0.937 114.9 44.3 -59.8 -45.4 9.3 4.6 30.5 16 17 A S H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 5,-0.2 0.950 116.9 43.4 -63.4 -52.0 10.0 4.3 26.8 17 18 A A H X S+ 0 0 0 -4,-2.7 4,-2.2 -5,-0.2 -2,-0.2 0.908 114.6 48.8 -63.1 -45.5 7.4 1.7 26.1 18 19 A L H X S+ 0 0 58 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.906 115.5 42.4 -63.4 -43.9 4.6 3.3 28.1 19 20 A R H X S+ 0 0 77 -4,-1.9 4,-1.5 -5,-0.3 -1,-0.2 0.856 112.6 53.5 -73.0 -34.8 5.1 6.8 26.7 20 21 A L H <>S+ 0 0 0 -4,-2.1 5,-1.9 -5,-0.2 4,-0.3 0.931 112.1 45.9 -63.4 -43.7 5.5 5.5 23.1 21 22 A S H ><5S+ 0 0 20 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.909 108.6 54.3 -65.4 -42.7 2.2 3.6 23.5 22 23 A E H 3<5S+ 0 0 79 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.818 103.3 59.5 -60.4 -28.6 0.5 6.7 25.0 23 24 A A T 3<5S- 0 0 52 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.589 127.3-101.2 -75.3 -12.2 1.7 8.5 21.9 24 25 A G T < 5S+ 0 0 62 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 0.380 76.4 135.4 108.8 -3.6 -0.3 6.0 19.8 25 26 A H < - 0 0 30 -5,-1.9 2,-0.7 1,-0.1 -1,-0.3 -0.394 60.7-117.8 -78.1 155.2 2.5 3.7 18.6 26 27 A T E -a 2 0A 55 -25,-2.5 -23,-3.1 -2,-0.1 2,-0.7 -0.847 36.0-155.3 -88.4 120.2 2.2 -0.1 18.5 27 28 A V E -a 3 0A 0 -2,-0.7 24,-2.7 22,-0.5 2,-0.3 -0.840 10.2-163.9-110.2 102.1 5.0 -1.0 20.9 28 29 A A E -ac 4 51A 0 -25,-3.0 -23,-2.1 -2,-0.7 2,-0.4 -0.639 18.4-153.7 -77.9 134.1 6.6 -4.5 20.5 29 30 A C E -ac 5 52A 1 22,-2.4 24,-3.3 -2,-0.3 2,-0.3 -0.940 12.0-164.2-121.2 134.9 8.5 -5.3 23.6 30 31 A H + 0 0 6 -25,-2.6 -22,-2.8 -2,-0.4 2,-0.3 -0.827 16.8 157.1-111.1 149.9 11.5 -7.6 24.2 31 32 A D > - 0 0 4 22,-0.4 3,-1.3 -2,-0.3 4,-0.1 -0.901 47.6-121.7-167.6 143.0 12.9 -9.0 27.5 32 33 A E G > S+ 0 0 61 -2,-0.3 3,-1.2 1,-0.3 4,-0.1 0.833 112.7 59.5 -57.8 -32.5 15.0 -12.0 28.5 33 34 A S G > S+ 0 0 20 1,-0.3 3,-2.1 2,-0.1 6,-0.3 0.735 84.8 77.8 -69.8 -22.6 12.1 -13.2 30.7 34 35 A F G < S+ 0 0 1 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.469 70.9 84.0 -68.0 0.5 9.7 -13.4 27.8 35 36 A K G < S+ 0 0 63 -3,-1.2 2,-0.6 -4,-0.1 -1,-0.3 0.746 83.7 68.8 -71.5 -23.9 11.4 -16.7 26.9 36 37 A Q S <> S- 0 0 105 -3,-2.1 4,-2.2 1,-0.1 3,-0.5 -0.869 80.7-146.4 -97.8 123.6 9.0 -18.2 29.4 37 38 A K H > S+ 0 0 67 -2,-0.6 4,-3.0 1,-0.2 5,-0.3 0.849 98.8 60.2 -56.4 -35.8 5.4 -18.1 28.3 38 39 A D H > S+ 0 0 73 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.907 108.7 42.2 -59.2 -44.6 4.3 -17.6 31.9 39 40 A E H > S+ 0 0 79 -3,-0.5 4,-2.0 -6,-0.3 -1,-0.2 0.883 115.3 49.7 -70.5 -40.7 6.3 -14.3 32.1 40 41 A L H X S+ 0 0 34 -4,-2.2 4,-2.7 -7,-0.3 -2,-0.2 0.940 113.3 45.0 -65.4 -47.3 5.2 -13.1 28.7 41 42 A E H X S+ 0 0 133 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.870 111.9 53.1 -65.3 -35.7 1.5 -13.8 29.3 42 43 A A H X S+ 0 0 56 -4,-1.7 4,-1.7 -5,-0.3 -1,-0.2 0.897 112.1 45.3 -65.7 -39.8 1.7 -12.2 32.7 43 44 A F H X S+ 0 0 12 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.927 111.2 52.9 -68.1 -46.1 3.3 -9.1 31.2 44 45 A A H < S+ 0 0 35 -4,-2.7 6,-0.2 1,-0.2 -2,-0.2 0.871 109.5 48.9 -57.8 -40.2 0.8 -9.0 28.4 45 46 A E H < S+ 0 0 80 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.904 112.2 47.7 -68.7 -41.0 -2.2 -9.1 30.8 46 47 A T H < S+ 0 0 94 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.890 122.8 34.1 -67.8 -37.8 -0.8 -6.3 33.0 47 48 A Y >< + 0 0 72 -4,-2.5 3,-2.2 1,-0.1 -1,-0.3 -0.672 59.8 167.6-121.9 79.1 -0.1 -4.1 30.0 48 49 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.730 78.7 66.0 -61.6 -18.6 -2.6 -4.5 27.2 49 50 A Q T 3 S+ 0 0 90 -3,-0.1 -22,-0.5 -23,-0.0 2,-0.3 0.497 97.9 66.7 -81.7 -1.5 -1.2 -1.4 25.6 50 51 A L S < S- 0 0 5 -3,-2.2 -22,-0.2 -6,-0.2 -3,-0.1 -0.828 71.9-141.9-118.3 157.2 2.1 -3.2 24.9 51 52 A K E -c 28 0A 88 -24,-2.7 -22,-2.4 -2,-0.3 2,-0.1 -0.756 18.4-158.0-120.7 85.6 3.0 -6.2 22.7 52 53 A P E -c 29 0A 19 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.379 7.8-156.4 -65.1 137.0 5.5 -8.5 24.3 53 54 A M - 0 0 18 -24,-3.3 -22,-0.4 2,-0.1 -19,-0.1 -0.838 16.2-149.1-111.8 150.5 7.5 -10.7 21.9 54 55 A S + 0 0 60 -2,-0.3 -1,-0.1 -24,-0.1 7,-0.1 0.726 63.8 112.0 -89.7 -23.6 9.2 -14.0 22.8 55 56 A E - 0 0 60 1,-0.1 -24,-0.3 5,-0.1 -2,-0.1 -0.185 40.2-179.8 -53.6 137.6 12.0 -13.5 20.3 56 57 A Q + 0 0 54 -26,-0.1 -1,-0.1 -21,-0.0 -24,-0.0 0.763 53.6 74.0-109.5 -39.3 15.4 -13.0 21.9 57 58 A E S > S- 0 0 116 1,-0.1 4,-2.9 4,-0.0 5,-0.2 -0.495 81.6-117.6 -82.8 151.2 17.9 -12.6 19.1 58 59 A P H > S+ 0 0 15 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.918 110.7 40.9 -49.0 -61.5 18.3 -9.5 16.9 59 60 A A H > S+ 0 0 67 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.938 117.9 48.3 -57.8 -49.0 17.4 -10.9 13.5 60 61 A E H > S+ 0 0 47 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.892 112.5 49.4 -59.4 -41.8 14.6 -13.1 14.9 61 62 A L H X S+ 0 0 2 -4,-2.9 4,-2.4 2,-0.2 5,-0.2 0.939 112.0 46.1 -64.6 -49.1 13.1 -10.1 16.8 62 63 A I H X S+ 0 0 6 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.913 115.1 47.7 -60.9 -43.1 13.1 -7.7 13.9 63 64 A E H X S+ 0 0 54 -4,-2.5 4,-2.8 -5,-0.2 5,-0.2 0.939 111.3 50.4 -63.3 -47.0 11.6 -10.3 11.6 64 65 A A H X S+ 0 0 16 -4,-2.6 4,-2.4 -5,-0.2 5,-0.2 0.901 113.5 44.5 -58.8 -44.7 8.9 -11.3 14.1 65 66 A V H X S+ 0 0 0 -4,-2.4 4,-3.3 2,-0.2 6,-0.3 0.902 113.2 51.2 -67.9 -40.5 7.9 -7.7 14.7 66 67 A T H X S+ 0 0 39 -4,-2.3 4,-1.0 -5,-0.2 -2,-0.2 0.906 113.4 45.2 -63.2 -42.0 7.9 -6.9 10.9 67 68 A S H < S+ 0 0 106 -4,-2.8 -2,-0.2 2,-0.2 -1,-0.2 0.922 120.2 39.3 -68.5 -44.2 5.7 -10.0 10.2 68 69 A A H < S+ 0 0 60 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.885 132.1 23.0 -74.5 -39.8 3.3 -9.3 13.0 69 70 A Y H < S- 0 0 77 -4,-3.3 2,-1.2 -5,-0.2 -2,-0.2 0.115 103.7-110.9-118.9 23.6 3.1 -5.5 12.7 70 71 A G S < S- 0 0 52 -4,-1.0 2,-0.3 -3,-0.2 -4,-0.2 -0.223 81.0 -12.7 84.0 -48.4 4.1 -4.7 9.1 71 72 A Q - 0 0 72 -2,-1.2 2,-0.6 -6,-0.3 -8,-0.0 -0.973 65.8-101.1-171.6 173.5 7.5 -3.0 9.8 72 73 A V + 0 0 0 -2,-0.3 -69,-0.2 1,-0.1 3,-0.1 -0.953 35.8 164.6-115.2 112.8 9.8 -1.5 12.4 73 74 A D + 0 0 22 -71,-2.4 52,-2.2 -2,-0.6 2,-0.4 0.772 69.0 33.4 -95.9 -33.3 9.7 2.3 12.4 74 75 A V E -bd 3 125A 0 -72,-2.2 -70,-2.2 50,-0.2 2,-0.5 -0.990 62.6-167.4-130.8 126.8 11.3 3.0 15.7 75 76 A L E -bd 4 126A 0 50,-2.4 52,-2.7 -2,-0.4 2,-0.6 -0.960 1.7-173.0-113.0 122.8 14.0 0.9 17.4 76 77 A V E -bd 5 127A 0 -72,-2.9 -70,-1.8 -2,-0.5 2,-1.3 -0.915 8.3-162.0-115.7 101.1 14.8 1.7 21.0 77 78 A S E - d 0 128A 0 50,-2.9 52,-2.9 -2,-0.6 2,-1.3 -0.707 8.3-175.6 -86.8 93.8 17.9 -0.3 22.0 78 79 A N E - d 0 129A 0 -2,-1.3 2,-0.3 50,-0.2 -68,-0.1 -0.712 16.0-168.0 -91.8 84.7 17.6 -0.3 25.8 79 80 A D + 0 0 3 -2,-1.3 2,-0.3 50,-0.9 -67,-0.1 -0.565 10.0 178.4 -85.6 138.6 20.8 -2.1 26.6 80 81 A I + 0 0 21 -2,-0.3 2,-0.3 22,-0.2 -73,-0.0 -0.922 10.7 172.8-136.2 160.1 21.8 -3.4 30.0 81 82 A F - 0 0 43 -2,-0.3 18,-0.1 22,-0.1 17,-0.0 -0.952 29.1-131.4-162.0 148.7 24.6 -5.3 31.7 82 83 A A + 0 0 67 -2,-0.3 2,-0.1 102,-0.0 17,-0.0 -0.784 37.3 176.1-110.8 87.4 25.4 -6.2 35.3 83 84 A P - 0 0 36 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.414 23.9-132.9 -88.1 165.0 29.0 -5.2 35.9 84 85 A E - 0 0 118 -2,-0.1 2,-0.5 11,-0.0 60,-0.2 -0.808 23.5-117.4-109.8 155.3 31.1 -5.4 39.1 85 86 A F + 0 0 49 -2,-0.3 56,-0.2 56,-0.1 55,-0.1 -0.828 53.5 149.3 -90.9 130.7 33.2 -2.5 40.3 86 87 A Q - 0 0 47 54,-2.2 56,-0.4 -2,-0.5 5,-0.1 -0.984 52.2 -94.9-164.0 152.1 36.8 -3.6 40.3 87 88 A P >> - 0 0 26 0, 0.0 3,-2.0 0, 0.0 4,-1.0 -0.359 50.2-108.6 -62.1 149.2 40.5 -2.6 39.9 88 89 A I G >4 S+ 0 0 0 1,-0.3 3,-0.5 2,-0.2 277,-0.1 0.839 118.6 52.5 -51.5 -38.5 41.6 -3.3 36.4 89 90 A D G 34 S+ 0 0 33 1,-0.2 -1,-0.3 275,-0.1 280,-0.1 0.605 104.7 56.6 -76.1 -10.8 43.8 -6.2 37.4 90 91 A K G <4 S+ 0 0 141 -3,-2.0 -1,-0.2 2,-0.1 -2,-0.2 0.649 88.2 90.1 -93.6 -18.4 41.0 -7.9 39.3 91 92 A Y S << S- 0 0 8 -4,-1.0 2,-0.3 -3,-0.5 3,-0.0 -0.342 76.8-129.1 -71.0 159.6 38.6 -8.1 36.3 92 93 A A >> - 0 0 48 1,-0.1 3,-1.4 -2,-0.0 4,-0.8 -0.817 22.0-119.0-103.9 150.7 38.8 -11.1 34.1 93 94 A V H >> S+ 0 0 32 -2,-0.3 4,-2.0 1,-0.3 3,-0.9 0.863 116.1 62.1 -59.6 -31.5 39.2 -10.3 30.4 94 95 A E H 3> S+ 0 0 63 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.781 92.4 64.7 -63.6 -26.7 35.9 -12.1 29.9 95 96 A D H <> S+ 0 0 61 -3,-1.4 4,-1.5 2,-0.2 -1,-0.3 0.850 106.2 42.8 -65.4 -32.5 34.2 -9.5 32.1 96 97 A Y H S+ 0 0 5 -4,-2.7 5,-2.3 2,-0.2 4,-2.3 0.883 110.4 52.6 -66.3 -39.0 31.0 -5.2 25.2 101 102 A E H <>S+ 0 0 70 -4,-2.3 5,-1.8 -5,-0.2 -2,-0.2 0.953 117.3 38.0 -61.8 -47.5 28.7 -7.9 23.9 102 103 A A H <5S+ 0 0 26 -4,-2.3 -22,-0.2 1,-0.2 -2,-0.2 0.823 127.4 33.4 -74.0 -32.4 25.8 -6.6 25.9 103 104 A L H <5S+ 0 0 0 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.605 133.8 14.3-104.0 -12.6 26.4 -2.9 25.4 104 105 A Q T X5S+ 0 0 0 -4,-2.3 4,-1.9 -5,-0.2 -3,-0.2 0.651 122.9 47.7-125.5 -51.8 28.0 -2.6 22.0 105 106 A I H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.915 116.1 52.0 -60.7 -36.0 22.8 -2.5 19.6 108 109 A F H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 -2,-0.2 0.945 109.2 49.8 -61.4 -47.1 25.0 -2.9 16.6 109 110 A A H X S+ 0 0 9 -4,-3.2 4,-1.5 1,-0.2 -1,-0.2 0.882 109.9 51.0 -59.8 -41.0 23.3 -6.2 15.8 110 111 A L H X S+ 0 0 2 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.921 113.8 42.7 -64.6 -44.9 19.8 -4.7 16.1 111 112 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 3,-0.2 0.903 110.6 57.6 -67.9 -38.8 20.6 -1.8 13.7 112 113 A N H < S+ 0 0 32 -4,-2.9 4,-0.4 -5,-0.2 -1,-0.2 0.842 110.9 44.2 -58.5 -33.1 22.4 -4.2 11.4 113 114 A A H < S+ 0 0 30 -4,-1.5 -1,-0.2 -5,-0.2 4,-0.2 0.738 122.7 33.0 -85.8 -24.2 19.2 -6.3 11.2 114 115 A V H X S+ 0 0 0 -4,-1.4 4,-1.6 -3,-0.2 3,-0.3 0.637 94.1 84.9-108.0 -17.0 16.7 -3.4 10.7 115 116 A A H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.872 83.9 58.9 -54.8 -44.2 18.6 -0.8 8.8 116 117 A S H > S+ 0 0 45 -4,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.912 107.0 46.0 -57.0 -45.0 17.9 -2.2 5.3 117 118 A Q H > S+ 0 0 35 -3,-0.3 4,-1.5 -4,-0.2 -1,-0.2 0.902 114.1 48.5 -66.5 -37.6 14.1 -1.9 5.6 118 119 A M H X>S+ 0 0 0 -4,-1.6 5,-1.9 1,-0.2 4,-1.9 0.906 111.0 50.8 -67.0 -40.8 14.3 1.6 7.0 119 120 A K H <5S+ 0 0 22 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.867 106.1 55.3 -64.7 -36.9 16.7 2.7 4.2 120 121 A K H <5S+ 0 0 174 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.889 116.9 35.8 -63.0 -39.9 14.4 1.3 1.6 121 122 A R H <5S- 0 0 65 -4,-1.5 -1,-0.2 2,-0.2 -2,-0.2 0.690 103.7-133.5 -83.9 -21.3 11.5 3.4 2.9 122 123 A K T <5S+ 0 0 125 -4,-1.9 2,-0.3 1,-0.2 -3,-0.2 0.936 73.4 97.7 63.2 47.4 13.8 6.2 3.8 123 124 A S < + 0 0 43 -5,-1.9 -1,-0.2 -6,-0.1 -2,-0.2 -0.953 38.1 96.5-162.3 144.5 12.1 6.5 7.2 124 125 A G - 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0 0 20 -24,-3.2 -22,-0.4 2,-0.1 -19,-0.1 -0.852 16.9-147.0-112.7 149.9 59.8 -10.7 21.4 307 55 B S + 0 0 61 -2,-0.3 -1,-0.1 -24,-0.1 7,-0.1 0.745 64.6 113.6 -86.3 -24.4 58.1 -13.7 19.9 308 56 B E + 0 0 48 1,-0.1 -24,-0.3 5,-0.1 -2,-0.1 -0.149 39.1 179.0 -51.1 137.3 55.3 -13.7 22.5 309 57 B Q + 0 0 20 -26,-0.1 -1,-0.1 -21,-0.1 -24,-0.0 0.781 53.1 72.8-110.1 -43.0 51.8 -12.9 21.0 310 58 B E S > S- 0 0 107 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.473 82.3-116.7 -80.7 151.3 49.3 -13.0 23.9 311 59 B P H > S+ 0 0 15 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.899 109.7 43.8 -48.8 -57.0 49.0 -10.3 26.6 312 60 B A H > S+ 0 0 68 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.932 116.4 45.4 -60.8 -49.4 49.9 -12.4 29.6 313 61 B E H > S+ 0 0 88 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.870 113.3 51.7 -64.5 -35.3 52.9 -14.2 28.1 314 62 B L H X S+ 0 0 2 -4,-2.5 4,-2.4 2,-0.2 5,-0.3 0.956 111.6 44.9 -65.6 -50.6 54.2 -11.0 26.6 315 63 B I H X S+ 0 0 6 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.917 116.4 47.7 -58.8 -43.5 54.1 -9.1 29.9 316 64 B E H X S+ 0 0 51 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.910 110.9 50.4 -64.4 -44.3 55.7 -12.1 31.6 317 65 B A H X S+ 0 0 18 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.894 112.8 45.1 -62.7 -43.1 58.4 -12.6 29.0 318 66 B V H X S+ 0 0 0 -4,-2.4 4,-3.2 2,-0.2 6,-0.3 0.903 113.4 51.0 -68.0 -40.8 59.5 -8.9 29.1 319 67 B T H X S+ 0 0 39 -4,-2.2 4,-1.2 -5,-0.3 -2,-0.2 0.894 112.6 46.3 -63.5 -40.2 59.4 -8.9 32.9 320 68 B S H < S+ 0 0 105 -4,-2.5 -2,-0.2 2,-0.2 -1,-0.2 0.927 119.6 39.3 -68.1 -45.3 61.6 -12.1 33.0 321 69 B A H < S+ 0 0 61 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.895 131.9 22.6 -73.1 -42.0 64.1 -10.8 30.5 322 70 B Y H < S- 0 0 76 -4,-3.2 2,-0.7 -5,-0.2 -2,-0.2 0.203 103.5-110.9-115.9 17.4 64.3 -7.2 31.5 323 71 B G S < S- 0 0 51 -4,-1.2 2,-0.3 -5,-0.2 -4,-0.2 -0.182 81.6 -8.1 88.3 -44.8 63.2 -7.1 35.2 324 72 B Q - 0 0 74 -2,-0.7 2,-0.6 -6,-0.3 -2,-0.0 -0.976 65.9-103.1-171.0 173.0 59.9 -5.3 34.8 325 73 B V + 0 0 0 -2,-0.3 -69,-0.2 1,-0.1 3,-0.1 -0.951 35.9 165.8-114.8 109.6 57.6 -3.3 32.5 326 74 B D + 0 0 23 -71,-2.2 52,-2.1 -2,-0.6 2,-0.4 0.797 68.1 32.2 -91.6 -34.6 57.7 0.4 33.2 327 75 B V E -jl 256 378D 0 -72,-2.2 -70,-2.0 50,-0.2 2,-0.5 -0.990 62.3-166.1-130.5 131.3 56.0 1.7 30.1 328 76 B L E -jl 257 379D 0 50,-2.4 52,-3.0 -2,-0.4 2,-0.7 -0.970 2.5-174.1-117.8 117.8 53.3 0.1 28.0 329 77 B V E -jl 258 380D 0 -72,-3.0 -70,-1.8 -2,-0.5 2,-1.3 -0.915 9.2-162.5-111.1 100.8 52.5 1.5 24.6 330 78 B S E - l 0 381D 0 50,-2.7 52,-2.9 -2,-0.7 2,-1.3 -0.720 8.6-176.3 -88.4 94.0 49.5 -0.4 23.3 331 79 B N E - l 0 382D 0 -2,-1.3 2,-0.2 50,-0.2 -68,-0.1 -0.714 15.1-168.8 -92.8 84.0 49.7 0.4 19.6 332 80 B D + 0 0 3 -2,-1.3 2,-0.3 50,-0.9 -67,-0.1 -0.537 9.0 179.9 -85.5 141.3 46.5 -1.3 18.5 333 81 B I + 0 0 22 22,-0.2 2,-0.3 -2,-0.2 -73,-0.0 -0.929 12.3 171.6-137.0 160.2 45.5 -2.0 14.9 334 82 B F - 0 0 45 -2,-0.3 18,-0.1 22,-0.1 17,-0.0 -0.934 29.3-132.5-163.0 146.9 42.6 -3.5 12.9 335 83 B A - 0 0 66 -2,-0.3 2,-0.1 102,-0.0 102,-0.0 -0.780 35.1-178.6-110.4 86.6 41.9 -3.5 9.2 336 84 B P - 0 0 35 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.403 21.6-132.7 -83.5 159.9 38.3 -2.5 8.8 337 85 B E - 0 0 119 -2,-0.1 2,-0.6 11,-0.0 59,-0.2 -0.839 25.3-115.2-107.0 148.2 36.3 -2.3 5.6 338 86 B F + 0 0 52 -2,-0.3 56,-0.2 56,-0.1 55,-0.1 -0.763 54.3 158.3 -81.8 124.1 34.1 0.8 4.9 339 87 B Q - 0 0 52 54,-1.6 56,-0.4 -2,-0.6 5,-0.1 -0.999 48.3-106.6-150.9 148.4 30.6 -0.6 4.8 340 88 B P >> - 0 0 15 0, 0.0 3,-1.9 0, 0.0 4,-1.0 -0.450 49.7-105.3 -67.2 151.0 27.0 0.6 5.3 341 89 B I G >4 S+ 0 0 0 1,-0.3 3,-0.5 2,-0.2 -229,-0.1 0.833 120.5 50.2 -48.8 -40.6 25.8 -0.7 8.7 342 90 B D G 34 S+ 0 0 41 1,-0.2 -1,-0.3 -231,-0.1 -226,-0.0 0.643 103.8 59.6 -76.1 -13.6 23.6 -3.4 7.1 343 91 B K G <4 S+ 0 0 129 -3,-1.9 -1,-0.2 2,-0.1 -2,-0.2 0.682 88.6 88.4 -86.9 -20.7 26.5 -4.7 4.9 344 92 B Y S << S- 0 0 9 -4,-1.0 2,-0.4 -3,-0.5 3,-0.0 -0.292 76.8-128.9 -70.9 163.4 28.7 -5.5 7.9 345 93 B A >> - 0 0 45 1,-0.1 3,-1.7 -2,-0.0 4,-0.8 -0.851 22.9-119.5-107.5 147.8 28.5 -8.9 9.5 346 94 B V H >> S+ 0 0 32 -2,-0.4 4,-2.0 1,-0.3 3,-1.1 0.879 116.4 63.0 -57.0 -33.6 28.1 -8.8 13.3 347 95 B E H 3> S+ 0 0 62 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.773 92.3 63.9 -60.7 -26.5 31.4 -10.7 13.4 348 96 B D H <> S+ 0 0 60 -3,-1.7 4,-1.4 2,-0.2 -1,-0.3 0.829 106.0 43.5 -67.8 -30.8 33.1 -7.7 11.8 349 97 B Y H S+ 0 0 3 -4,-2.9 5,-2.4 2,-0.2 4,-2.3 0.878 110.0 53.5 -67.8 -37.0 36.3 -4.6 19.3 354 102 B E H <>S+ 0 0 69 -4,-2.3 5,-1.6 -5,-0.2 -1,-0.2 0.929 117.1 37.6 -63.1 -43.8 38.5 -7.5 20.1 355 103 B A H <5S+ 0 0 30 -4,-1.9 -22,-0.2 -5,-0.2 -2,-0.2 0.826 127.3 33.4 -78.6 -32.1 41.5 -5.9 18.4 356 104 B L H <5S+ 0 0 0 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.620 134.3 15.1-102.1 -14.8 40.9 -2.3 19.5 357 105 B Q T X5S+ 0 0 0 -4,-2.3 4,-1.9 -5,-0.2 -3,-0.2 0.672 123.2 47.3-123.8 -50.7 39.3 -2.6 22.9 358 106 B I H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.3 0.930 115.8 51.9 -59.9 -40.3 44.5 -3.0 25.3 361 109 B F H X S+ 0 0 0 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.930 109.4 50.0 -58.4 -46.1 42.3 -3.9 28.2 362 110 B A H X S+ 0 0 9 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.875 109.5 50.9 -60.9 -40.8 44.0 -7.4 28.4 363 111 B L H X S+ 0 0 1 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.917 113.8 42.9 -65.2 -44.4 47.5 -5.8 28.3 364 112 B V H X S+ 0 0 0 -4,-2.3 4,-3.1 1,-0.2 3,-0.2 0.916 111.0 56.5 -67.6 -41.1 46.7 -3.4 31.2 365 113 B N H < S+ 0 0 35 -4,-2.8 4,-0.4 -5,-0.3 -1,-0.2 0.846 111.5 44.9 -57.4 -32.6 44.9 -6.2 33.1 366 114 B A H < S+ 0 0 35 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.771 123.1 31.8 -84.3 -26.9 48.2 -8.2 32.8 367 115 B V H X S+ 0 0 0 -4,-1.6 4,-1.6 -3,-0.2 3,-0.4 0.643 94.2 86.3-106.3 -17.3 50.6 -5.5 33.8 368 116 B A H X S+ 0 0 0 -4,-3.1 4,-2.8 1,-0.2 5,-0.2 0.859 83.6 58.7 -53.0 -44.1 48.7 -3.3 36.2 369 117 B S H > S+ 0 0 70 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.909 106.8 45.2 -56.7 -47.0 49.5 -5.3 39.3 370 118 B Q H > S+ 0 0 47 -3,-0.4 4,-1.4 -4,-0.2 -1,-0.2 0.892 114.6 49.3 -67.1 -35.9 53.3 -5.0 39.1 371 119 B M H X>S+ 0 0 0 -4,-1.6 5,-1.9 1,-0.2 4,-0.8 0.911 112.1 48.2 -66.9 -42.4 53.0 -1.2 38.4 372 120 B K H <5S+ 0 0 24 -4,-2.8 3,-0.3 1,-0.2 -2,-0.2 0.886 105.6 58.5 -65.9 -38.4 50.6 -0.7 41.3 373 121 B K H <5S+ 0 0 88 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.882 117.7 31.0 -60.0 -40.5 52.9 -2.7 43.7 374 122 B R H <5S- 0 0 73 -4,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.452 106.5-127.2 -97.6 -0.7 55.9 -0.4 43.1 375 123 B K T <5S+ 0 0 127 -4,-0.8 2,-0.3 -3,-0.3 -3,-0.2 0.919 72.7 99.4 55.4 49.9 53.7 2.7 42.5 376 124 B S < + 0 0 41 -5,-1.9 2,-0.2 -6,-0.1 -2,-0.2 -0.960 36.1 97.9-162.3 144.6 55.3 3.6 39.1 377 125 B G - 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0 0 5 0, 0.0 614,-0.6 0, 0.0 2,-0.2 -0.312 6.6-143.3 -63.7 138.1 33.5 10.2 12.1 391 139 B W > - 0 0 9 612,-0.1 3,-0.6 3,-0.1 -230,-0.1 -0.603 34.4 -94.4 -91.6 161.4 33.3 9.5 8.4 392 140 B K T 3 S+ 0 0 35 612,-0.4 -1,-0.1 -2,-0.2 -234,-0.1 -0.446 104.3 22.5 -73.2 154.2 30.2 7.8 7.1 393 141 B E T 3 S+ 0 0 45 -236,-0.3 -54,-1.6 -55,-0.1 -1,-0.2 0.768 93.9 92.8 62.1 35.2 30.4 4.0 6.8 394 142 B L <> + 0 0 6 -3,-0.6 4,-2.3 -56,-0.2 5,-0.3 -0.163 40.8 137.8-143.3 39.5 33.1 3.1 9.3 395 143 B S H > + 0 0 1 -56,-0.4 4,-1.6 1,-0.2 5,-0.2 0.796 66.7 52.9 -59.9 -35.7 30.9 2.5 12.3 396 144 B T H > S+ 0 0 1 -59,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.987 115.4 36.9 -65.2 -60.0 32.7 -0.6 13.6 397 145 B Y H > S+ 0 0 11 1,-0.2 4,-2.4 -60,-0.2 5,-0.2 0.914 117.9 50.3 -59.5 -48.7 36.2 0.9 13.8 398 146 B T H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.912 113.2 44.2 -60.8 -45.6 35.2 4.4 14.9 399 147 B S H X S+ 0 0 0 -4,-1.6 4,-1.8 -5,-0.3 -1,-0.2 0.879 112.7 52.3 -69.4 -36.0 33.0 3.2 17.8 400 148 B A H X S+ 0 0 0 -4,-2.1 4,-1.6 -5,-0.2 -2,-0.2 0.927 108.5 50.4 -65.1 -43.5 35.6 0.7 18.9 401 149 B R H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -17,-0.2 0.865 106.9 55.7 -61.7 -35.5 38.3 3.3 19.0 402 150 B A H X S+ 0 0 5 -4,-1.6 4,-2.4 1,-0.2 -1,-0.2 0.912 104.5 53.3 -62.9 -41.5 36.0 5.5 21.1 403 151 B G H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.880 108.7 49.6 -60.6 -37.6 35.7 2.7 23.6 404 152 B A H X S+ 0 0 1 -4,-1.6 4,-2.2 2,-0.2 -1,-0.2 0.870 108.1 52.7 -69.2 -39.6 39.5 2.5 23.8 405 153 B C H X S+ 0 0 8 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.948 113.3 43.7 -61.1 -48.3 39.8 6.3 24.4 406 154 B T H X S+ 0 0 26 -4,-2.4 4,-3.3 1,-0.2 5,-0.3 0.871 108.0 59.4 -65.4 -36.6 37.3 6.2 27.2 407 155 B L H X S+ 0 0 0 -4,-2.1 4,-2.8 -5,-0.2 -1,-0.2 0.944 107.4 46.9 -56.6 -47.3 39.0 3.1 28.6 408 156 B A H X S+ 0 0 1 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.942 113.6 47.7 -59.9 -47.9 42.2 5.0 29.0 409 157 B N H X S+ 0 0 33 -4,-2.1 4,-0.9 1,-0.2 -2,-0.2 0.912 113.4 47.3 -60.9 -43.0 40.4 8.0 30.6 410 158 B A H >X S+ 0 0 2 -4,-3.3 4,-0.8 1,-0.2 3,-0.7 0.913 109.8 54.2 -65.5 -41.3 38.6 5.7 33.0 411 159 B L H >X S+ 0 0 0 -4,-2.8 4,-2.5 -5,-0.3 3,-0.7 0.858 98.3 62.9 -61.1 -35.8 41.8 3.9 33.9 412 160 B S H 3X S+ 0 0 0 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.857 96.3 61.3 -58.7 -33.9 43.5 7.1 34.8 413 161 B K H << S+ 0 0 10 -4,-0.9 4,-0.3 -3,-0.7 -1,-0.2 0.841 113.8 31.2 -62.8 -37.4 41.0 7.6 37.6 414 162 B E H X< S+ 0 0 6 -4,-0.8 3,-0.6 -3,-0.7 4,-0.2 0.836 118.9 51.3 -90.9 -36.2 41.9 4.5 39.5 415 163 B L H ><>S+ 0 0 1 -4,-2.5 5,-2.0 1,-0.2 3,-1.3 0.668 90.7 77.7 -77.4 -14.7 45.6 4.2 38.6 416 164 B G G ><5S+ 0 0 2 -4,-1.4 3,-2.3 -5,-0.3 -1,-0.2 0.863 85.3 62.5 -60.8 -36.0 46.4 7.8 39.6 417 165 B E G < 5S+ 0 0 75 -3,-0.6 -1,-0.3 1,-0.3 -2,-0.2 0.757 105.8 47.6 -59.6 -24.5 46.4 6.7 43.3 418 166 B Y G < 5S- 0 0 65 -3,-1.3 -1,-0.3 -4,-0.2 -2,-0.2 0.162 122.0-107.7-102.8 15.6 49.3 4.4 42.4 419 167 B N T < 5S+ 0 0 72 -3,-2.3 -42,-0.6 293,-0.2 -3,-0.2 0.813 75.0 138.2 62.5 34.1 51.2 7.2 40.5 420 168 B I < - 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