==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 23-JAN-10 3LHX . COMPND 2 MOLECULE: KETODEOXYGLUCONOKINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI; . AUTHOR U.A.RAMAGOPAL,R.TORO,S.K.BURLEY,S.C.ALMO,NEW YORK SGX . 595 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25801.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 433 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 78 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 44 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 183 30.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.7 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 2 0 0 4 0 3 2 3 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 4 3 4 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 PARALLEL BRIDGES PER LADDER . 0 0 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 2 0 0 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 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 75 A S 0 0 93 0, 0.0 42,-0.2 0, 0.0 41,-0.2 0.000 360.0 360.0 360.0 159.2 19.6 66.4 -14.4 2 76 A K E -a 43 0A 99 40,-2.0 42,-2.6 267,-0.1 2,-0.4 -0.341 360.0-143.2 -71.5 157.7 21.8 66.3 -11.3 3 77 A K E -a 44 0A 80 40,-0.2 121,-1.9 -2,-0.0 120,-0.8 -0.992 12.6-169.5-126.0 130.8 22.5 63.0 -9.6 4 78 A I E -ab 45 124A 0 40,-2.5 42,-2.7 -2,-0.4 2,-0.5 -0.984 8.1-157.4-114.3 129.8 22.8 62.3 -5.9 5 79 A A E -ab 46 125A 0 119,-2.7 121,-2.6 -2,-0.5 2,-0.5 -0.933 4.3-158.8-101.3 133.4 24.1 58.9 -4.7 6 80 A V E -ab 47 126A 0 40,-3.3 42,-3.2 -2,-0.5 2,-0.5 -0.951 12.8-160.2-112.8 121.8 23.1 57.9 -1.1 7 81 A I E +ab 48 127A 2 119,-3.4 121,-0.5 -2,-0.5 2,-0.3 -0.916 37.4 64.2-113.4 127.2 25.4 55.3 0.3 8 82 A G S S- 0 0 2 40,-1.6 2,-0.4 -2,-0.5 42,-0.3 -0.972 71.3 -41.4 168.8-142.3 24.8 52.9 3.3 9 83 A E - 0 0 2 -2,-0.3 19,-0.5 40,-0.1 2,-0.4 -0.928 25.3-173.4-125.0 137.4 22.7 50.1 4.5 10 84 A C - 0 0 2 -2,-0.4 73,-0.3 15,-0.1 15,-0.3 -0.993 21.6-163.2-121.9 132.0 19.0 49.0 4.5 11 85 A X E -I 24 0B 11 13,-3.0 13,-2.3 -2,-0.4 2,-0.4 -0.697 29.4 -94.2-110.2 162.6 18.1 46.0 6.5 12 86 A I E -Ij 23 84B 2 71,-2.7 73,-3.1 -2,-0.2 2,-0.5 -0.628 47.4-149.6 -67.4 128.0 15.2 43.5 6.7 13 87 A E E -Ij 22 85B 24 9,-2.0 9,-3.2 -2,-0.4 2,-0.4 -0.934 18.0-174.8-113.2 131.0 12.9 44.9 9.4 14 88 A L E -Ij 21 86B 0 71,-2.0 73,-4.1 -2,-0.5 2,-0.4 -0.984 7.4-175.2-118.6 133.0 10.6 42.9 11.7 15 89 A S E Ij 20 87B 28 5,-1.9 5,-2.6 -2,-0.4 73,-0.2 -0.993 360.0 360.0-130.8 136.6 8.2 44.6 14.1 16 90 A E 0 0 44 71,-2.7 73,-2.2 -2,-0.4 3,-0.2 -0.968 360.0 360.0-127.3 360.0 6.0 43.0 16.7 17 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 18 94 A D 0 0 183 0, 0.0 2,-0.4 0, 0.0 303,-0.1 0.000 360.0 360.0 360.0 135.8 1.0 40.7 15.5 19 95 A V - 0 0 26 301,-0.5 2,-0.3 -3,-0.2 -3,-0.2 -0.993 360.0-170.7-132.5 125.5 4.3 40.6 13.6 20 96 A K E -I 15 0B 138 -5,-2.6 -5,-1.9 -2,-0.4 2,-0.5 -0.865 13.3-139.7-120.3 149.7 5.0 42.4 10.3 21 97 A R E +I 14 0B 80 -2,-0.3 -7,-0.2 -7,-0.2 2,-0.2 -0.938 39.2 126.5-111.0 131.5 7.9 42.3 7.8 22 98 A G E -I 13 0B 29 -9,-3.2 -9,-2.0 -2,-0.5 2,-0.3 -0.523 47.7-100.4-142.3-144.9 9.4 45.4 6.0 23 99 A F E +I 12 0B 50 -11,-0.3 2,-0.3 -2,-0.2 -11,-0.2 -0.984 33.5 166.9-148.6 151.3 12.7 47.1 5.5 24 100 A G E +I 11 0B 0 -13,-2.3 -13,-3.0 -2,-0.3 2,-0.3 -0.979 8.3 155.0-161.7 152.5 14.5 50.1 7.0 25 101 A G > - 0 0 8 -2,-0.3 4,-2.6 -15,-0.3 5,-0.2 -0.800 46.3-112.1-176.0 143.2 17.8 51.8 7.2 26 102 A D H > S+ 0 0 14 -2,-0.3 4,-1.9 1,-0.2 -1,-0.1 0.878 114.0 38.9 -47.1 -54.4 18.8 55.4 8.0 27 103 A T H > S+ 0 0 0 -18,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.829 114.1 54.2 -76.4 -27.1 20.2 56.3 4.5 28 104 A L H > S+ 0 0 0 -19,-0.5 4,-2.7 2,-0.2 -1,-0.2 0.928 106.8 51.8 -68.4 -43.5 17.5 54.5 2.6 29 105 A N H X S+ 0 0 6 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.945 110.9 48.7 -56.1 -49.2 14.8 56.3 4.5 30 106 A T H X S+ 0 0 0 -4,-1.9 4,-1.9 -5,-0.2 -1,-0.2 0.919 109.6 52.0 -55.6 -48.6 16.5 59.6 3.5 31 107 A S H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 -2,-0.2 0.931 110.2 48.8 -55.4 -47.4 16.8 58.5 -0.2 32 108 A V H X S+ 0 0 1 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.933 111.2 49.8 -59.0 -47.1 13.0 57.7 -0.3 33 109 A Y H < S+ 0 0 0 -4,-2.4 4,-0.4 2,-0.2 -1,-0.2 0.774 112.2 46.8 -65.4 -28.7 12.1 61.1 1.2 34 110 A I H >X S+ 0 0 0 -4,-1.9 3,-2.0 -5,-0.2 4,-1.1 0.952 111.7 51.6 -73.0 -49.6 14.3 62.9 -1.2 35 111 A A H 3< S+ 0 0 13 -4,-2.9 3,-0.3 1,-0.3 -2,-0.2 0.809 104.9 57.6 -54.4 -32.5 12.8 60.9 -4.1 36 112 A R T 3< S+ 0 0 51 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.700 114.8 35.3 -70.8 -17.8 9.3 61.8 -3.0 37 113 A Q T <4 S+ 0 0 41 -3,-2.0 2,-0.3 -4,-0.4 -2,-0.2 0.434 98.1 82.6-121.1 -4.7 9.9 65.5 -3.2 38 114 A V S < S- 0 0 20 -4,-1.1 229,-0.1 -3,-0.3 228,-0.1 -0.750 76.8-110.9-108.4 156.5 12.1 66.3 -6.1 39 115 A D >> - 0 0 101 -2,-0.3 4,-2.6 1,-0.1 3,-1.9 -0.733 23.2-141.6 -77.1 119.7 11.5 66.8 -9.8 40 116 A P T 34 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -5,-0.0 0.756 103.2 59.7 -55.4 -24.5 13.2 63.8 -11.5 41 117 A A T 34 S+ 0 0 73 1,-0.1 3,-0.1 -40,-0.1 -39,-0.1 0.765 113.2 37.3 -72.5 -26.5 14.3 66.3 -14.3 42 118 A A T <4 S+ 0 0 39 -3,-1.9 -40,-2.0 1,-0.3 2,-0.3 0.832 131.5 8.3 -92.6 -36.6 16.2 68.4 -11.6 43 119 A L E < -a 2 0A 2 -4,-2.6 2,-0.4 -42,-0.2 -1,-0.3 -0.949 57.7-158.0-155.1 124.3 17.6 65.6 -9.4 44 120 A T E -a 3 0A 46 -42,-2.6 -40,-2.5 -2,-0.3 2,-0.5 -0.840 18.0-138.6-103.5 144.5 17.7 61.8 -9.6 45 121 A V E -ac 4 69A 3 23,-0.5 25,-2.6 -2,-0.4 2,-0.5 -0.899 17.9-173.9-109.0 118.3 18.2 59.6 -6.4 46 122 A H E -ac 5 70A 16 -42,-2.7 -40,-3.3 -2,-0.5 2,-0.5 -0.947 12.1-152.3-116.8 120.3 20.6 56.6 -6.5 47 123 A Y E -a 6 0A 0 23,-1.9 2,-0.6 -2,-0.5 26,-0.3 -0.791 11.4-161.5 -91.9 129.0 20.9 54.2 -3.5 48 124 A V E +a 7 0A 0 -42,-3.2 -40,-1.6 -2,-0.5 2,-0.2 -0.933 38.0 106.0-119.7 110.3 24.3 52.6 -3.3 49 125 A T - 0 0 0 -2,-0.6 26,-2.1 -42,-0.2 2,-0.3 -0.741 59.2-105.0-153.8-166.7 24.5 49.5 -1.3 50 126 A A E +l 75 0C 2 -42,-0.3 53,-0.4 24,-0.2 2,-0.2 -0.984 33.6 172.0-138.3 146.7 24.9 45.7 -1.6 51 127 A L E -l 76 0C 1 24,-2.9 26,-3.5 -2,-0.3 29,-0.1 -0.700 31.1 -94.1-135.1-176.1 22.2 43.0 -1.1 52 128 A G - 0 0 0 24,-0.2 26,-0.2 -2,-0.2 -1,-0.2 -0.137 29.4-114.9 -89.2-169.5 21.7 39.3 -1.6 53 129 A T S S+ 0 0 74 24,-0.5 25,-0.1 27,-0.4 28,-0.1 0.213 82.5 114.0-106.3 4.9 20.1 37.3 -4.5 54 130 A D S > S- 0 0 13 26,-0.3 4,-1.4 1,-0.1 -2,-0.0 -0.082 85.0-107.4 -70.3 175.1 17.4 36.2 -2.2 55 131 A S H > S+ 0 0 36 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.682 117.7 61.7 -81.6 -18.8 13.8 37.3 -2.4 56 132 A F H > S+ 0 0 2 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.927 105.9 46.7 -66.6 -47.2 14.1 39.6 0.6 57 133 A S H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.886 113.3 51.5 -58.8 -37.8 16.7 41.6 -1.4 58 134 A Q H X S+ 0 0 70 -4,-1.4 4,-2.2 1,-0.2 5,-0.3 0.925 104.6 52.7 -66.9 -47.0 14.3 41.4 -4.3 59 135 A Q H X S+ 0 0 79 -4,-2.6 4,-1.2 1,-0.2 -1,-0.2 0.786 111.9 50.4 -59.4 -25.1 11.2 42.8 -2.4 60 136 A X H X S+ 0 0 5 -4,-1.2 4,-2.6 2,-0.2 -2,-0.2 0.951 108.5 48.7 -75.4 -52.0 13.5 45.7 -1.4 61 137 A L H X S+ 0 0 15 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.905 114.0 45.8 -54.9 -53.7 14.7 46.6 -4.9 62 138 A D H X S+ 0 0 84 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.880 112.4 52.2 -50.5 -48.2 11.1 46.5 -6.4 63 139 A A H < S+ 0 0 34 -4,-1.2 4,-0.3 -5,-0.3 -2,-0.2 0.935 112.6 44.6 -59.4 -43.1 9.9 48.6 -3.4 64 140 A W H ><>S+ 0 0 0 -4,-2.6 5,-2.1 1,-0.2 3,-1.7 0.893 109.6 54.9 -69.4 -40.1 12.6 51.2 -3.9 65 141 A H H ><5S+ 0 0 86 -4,-2.6 3,-1.6 1,-0.3 -1,-0.2 0.880 103.1 58.3 -56.9 -36.2 12.0 51.2 -7.7 66 142 A G T 3<5S+ 0 0 38 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.573 104.5 50.6 -69.3 -13.4 8.4 52.0 -6.7 67 143 A E T < 5S- 0 0 22 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.239 120.7-108.9-105.6 9.5 9.7 55.1 -4.9 68 144 A N T < 5S+ 0 0 128 -3,-1.6 2,-0.6 1,-0.3 -23,-0.5 0.753 70.7 144.5 62.3 28.7 11.7 56.3 -8.0 69 145 A V E < -c 45 0A 2 -5,-2.1 2,-0.3 -25,-0.1 -1,-0.3 -0.894 47.2-134.4 -92.4 122.4 15.1 55.4 -6.4 70 146 A D E -c 46 0A 66 -25,-2.6 -23,-1.9 -2,-0.6 3,-0.2 -0.607 21.8-176.5 -78.7 131.6 17.5 54.1 -8.9 71 147 A T > + 0 0 18 -2,-0.3 3,-1.8 -25,-0.2 -22,-0.1 0.094 43.6 119.6-118.7 21.0 19.4 51.0 -7.8 72 148 A S T 3 S+ 0 0 83 1,-0.3 -1,-0.1 -24,-0.0 -24,-0.1 0.748 78.5 48.8 -63.1 -24.8 21.8 50.5 -10.7 73 149 A L T 3 S+ 0 0 14 -26,-0.3 2,-0.4 -3,-0.2 -1,-0.3 0.373 87.4 104.0-100.8 5.1 24.8 50.9 -8.5 74 150 A T < - 0 0 18 -3,-1.8 2,-0.2 -26,-0.2 -24,-0.2 -0.742 66.9-136.7 -84.6 130.6 23.6 48.5 -5.9 75 151 A Q E -l 50 0C 14 -26,-2.1 -24,-2.9 -2,-0.4 2,-0.5 -0.617 2.4-144.2 -91.2 146.0 25.3 45.0 -5.9 76 152 A R E -l 51 0C 87 -2,-0.2 2,-0.7 -26,-0.2 -24,-0.2 -0.954 18.7-155.8-108.0 118.3 23.6 41.7 -5.6 77 153 A X > - 0 0 27 -26,-3.5 3,-1.7 -2,-0.5 -24,-0.5 -0.861 10.3-153.3-109.5 112.8 25.8 39.2 -3.7 78 154 A E T 3 S+ 0 0 137 -2,-0.7 -25,-0.4 1,-0.3 -1,-0.2 0.858 93.0 37.8 -36.2 -59.1 25.4 35.4 -4.1 79 155 A N T 3 S+ 0 0 137 -27,-0.1 2,-0.3 -26,-0.0 -1,-0.3 0.103 107.0 71.3 -98.2 24.2 26.7 34.3 -0.8 80 156 A R < - 0 0 84 -3,-1.7 -27,-0.4 -29,-0.1 -26,-0.3 -0.897 57.6-152.4-135.8 156.4 25.3 37.0 1.6 81 157 A L - 0 0 38 19,-0.3 21,-1.8 -2,-0.3 3,-0.1 -0.832 35.6 -92.4-118.5 162.8 21.9 38.1 2.9 82 158 A P - 0 0 3 0, 0.0 -71,-0.1 0, 0.0 -31,-0.1 -0.373 50.2 -96.8 -61.2 158.1 20.8 41.6 4.0 83 159 A G - 0 0 0 -73,-0.3 -71,-2.7 15,-0.1 2,-0.4 -0.321 43.0-146.4 -64.3 164.9 21.2 42.5 7.7 84 160 A L E -jK 12 97B 0 13,-1.5 13,-2.8 -73,-0.2 2,-0.3 -1.000 15.6-173.4-142.2 136.4 18.1 42.0 9.7 85 161 A Y E -jK 13 96B 15 -73,-3.1 -71,-2.0 -2,-0.4 2,-0.4 -0.925 11.4-146.5-131.2 160.6 16.7 43.8 12.7 86 162 A Y E -jK 14 95B 2 9,-2.5 9,-1.6 -2,-0.3 2,-0.5 -0.974 4.1-160.9-133.3 120.4 13.8 43.2 15.1 87 163 A I E -jK 15 94B 14 -73,-4.1 -71,-2.7 -2,-0.4 2,-0.5 -0.892 6.7-166.1-103.8 121.2 11.6 45.8 16.8 88 164 A E E K 0 93B 59 5,-2.4 5,-1.6 -2,-0.5 -73,-0.0 -0.923 360.0 360.0-108.5 121.1 9.6 44.8 19.9 89 165 A T 0 0 84 -73,-2.2 -1,-0.1 -2,-0.5 -74,-0.0 0.505 360.0 360.0-124.3 360.0 6.8 47.1 21.2 90 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 91 170 A E 0 0 207 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 119.9 8.2 51.4 24.3 92 171 A R - 0 0 88 -5,-0.0 2,-0.4 2,-0.0 -3,-0.2 -0.683 360.0-167.0-104.4 142.2 10.6 49.8 21.8 93 172 A T E -K 88 0B 53 -5,-1.6 -5,-2.4 -2,-0.3 2,-0.4 -0.979 16.6-148.0-119.4 142.0 13.6 47.4 22.0 94 173 A F E -K 87 0B 73 -2,-0.4 2,-0.4 -7,-0.2 -7,-0.2 -0.908 11.3-170.7-113.5 134.4 15.8 46.9 18.9 95 174 A Y E -K 86 0B 25 -9,-1.6 -9,-2.5 -2,-0.4 2,-0.4 -0.989 10.0-152.1-128.7 136.4 17.7 43.6 18.1 96 175 A Y E +K 85 0B 94 -2,-0.4 -11,-0.2 -11,-0.2 2,-0.1 -0.911 32.0 167.8-122.9 143.3 20.3 43.2 15.4 97 176 A W E +K 84 0B 26 -13,-2.8 -13,-1.5 -2,-0.4 3,-0.1 -0.697 50.7 118.0-136.0 66.3 21.6 40.4 13.1 98 177 A R > + 0 0 29 -15,-0.3 3,-1.5 1,-0.1 -15,-0.1 0.478 30.7 102.5-121.0 -3.4 23.6 42.8 10.9 99 178 A N T 3 S+ 0 0 84 1,-0.3 -1,-0.1 -3,-0.1 -16,-0.0 0.508 91.7 34.4 -76.7 -3.4 27.2 41.8 11.2 100 179 A E T 3 S+ 0 0 80 -3,-0.1 -19,-0.3 -18,-0.1 -1,-0.3 0.204 83.3 145.6-126.8 16.5 27.5 39.9 7.9 101 180 A A X - 0 0 2 -3,-1.5 3,-1.8 1,-0.1 4,-0.3 -0.151 58.1-123.5 -54.9 141.8 25.2 41.9 5.8 102 181 A A G > S+ 0 0 0 -21,-1.8 3,-2.4 1,-0.3 4,-0.3 0.863 107.2 70.8 -49.3 -40.0 26.1 42.3 2.2 103 182 A A G > S+ 0 0 3 -53,-0.4 3,-0.7 1,-0.3 -1,-0.3 0.733 88.0 64.9 -56.0 -26.3 26.1 46.1 2.6 104 183 A K G < S+ 0 0 39 -3,-1.8 32,-0.4 1,-0.2 -1,-0.3 0.748 104.3 45.6 -65.4 -21.0 29.3 45.9 4.6 105 184 A F G X + 0 0 59 -3,-2.4 3,-2.5 -4,-0.3 -1,-0.2 0.324 69.2 113.1-114.0 8.1 31.2 44.6 1.6 106 185 A W T < S+ 0 0 5 -3,-0.7 3,-0.3 -4,-0.3 -1,-0.2 0.666 85.8 46.2 -60.7 -18.8 30.3 46.9 -1.3 107 186 A L T 3 S+ 0 0 0 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.335 104.4 62.0-104.2 5.2 33.8 48.2 -1.4 108 187 A A S < S+ 0 0 65 -3,-2.5 2,-0.2 4,-0.1 -1,-0.2 -0.109 88.9 90.0-118.3 34.8 35.6 44.8 -1.2 109 188 A S S S- 0 0 35 -3,-0.3 4,-0.5 1,-0.0 3,-0.3 -0.649 86.9-103.0-121.8 179.5 34.2 43.3 -4.4 110 189 A E S S+ 0 0 194 1,-0.2 4,-0.3 -2,-0.2 3,-0.1 0.746 121.4 49.9 -77.2 -24.2 35.2 43.0 -8.1 111 190 A Q S > S+ 0 0 113 1,-0.1 4,-2.8 2,-0.1 5,-0.3 0.603 88.6 92.2 -82.5 -11.0 32.6 45.7 -9.1 112 191 A S H > S+ 0 0 4 -3,-0.3 4,-2.9 1,-0.2 5,-0.3 0.920 84.6 44.4 -50.4 -62.2 33.9 48.0 -6.4 113 192 A A H > S+ 0 0 73 -4,-0.5 4,-1.5 1,-0.2 -1,-0.2 0.843 117.0 47.1 -52.4 -38.0 36.5 50.0 -8.5 114 193 A A H > S+ 0 0 63 -4,-0.3 4,-1.6 -3,-0.2 -1,-0.2 0.877 112.1 47.8 -77.9 -38.2 34.1 50.4 -11.4 115 194 A I H X S+ 0 0 17 -4,-2.8 4,-2.6 2,-0.2 3,-0.3 0.954 111.5 52.4 -62.8 -48.9 31.1 51.5 -9.3 116 195 A C H X S+ 0 0 17 -4,-2.9 4,-2.7 -5,-0.3 -2,-0.2 0.852 104.4 57.2 -53.2 -39.0 33.4 54.0 -7.6 117 196 A E H < S+ 0 0 143 -4,-1.5 4,-0.4 -5,-0.3 -1,-0.2 0.904 109.1 44.6 -59.9 -41.9 34.4 55.2 -11.1 118 197 A E H >< S+ 0 0 100 -4,-1.6 3,-1.3 -3,-0.3 -2,-0.2 0.940 114.2 50.6 -63.8 -44.4 30.8 56.0 -11.8 119 198 A L H >< S+ 0 0 0 -4,-2.6 3,-2.2 1,-0.3 -2,-0.2 0.857 96.5 67.0 -65.4 -38.5 30.4 57.6 -8.3 120 199 A A T 3< S+ 0 0 7 -4,-2.7 -1,-0.3 1,-0.3 35,-0.2 0.746 102.6 51.1 -49.3 -26.1 33.4 59.9 -8.7 121 200 A N T < S+ 0 0 95 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.400 86.0 112.3 -95.7 -0.1 31.4 61.6 -11.4 122 201 A F < - 0 0 5 -3,-2.2 3,-0.1 -4,-0.1 -118,-0.1 -0.359 68.5-131.7 -76.2 153.9 28.2 62.2 -9.4 123 202 A D S S+ 0 0 46 -120,-0.8 33,-2.2 1,-0.2 2,-0.3 0.877 90.3 15.7 -70.4 -38.4 27.0 65.7 -8.4 124 203 A Y E -bd 4 156A 32 -121,-1.9 -119,-2.7 31,-0.2 2,-0.4 -1.000 58.6-167.1-139.5 138.5 26.4 64.7 -4.8 125 204 A L E -bd 5 157A 0 31,-1.9 33,-2.9 -2,-0.3 2,-0.4 -0.996 15.4-170.8-121.9 136.8 27.4 61.8 -2.6 126 205 A Y E +bd 6 158A 2 -121,-2.6 -119,-3.4 -2,-0.4 2,-0.3 -0.977 13.1 154.6-129.0 134.9 25.7 61.4 0.8 127 206 A L E -bd 7 159A 0 31,-2.1 33,-2.2 -2,-0.4 2,-0.2 -0.964 24.8-138.1-151.6 164.8 26.4 59.0 3.7 128 207 A S E > - d 0 160A 0 -121,-0.5 4,-1.5 -2,-0.3 33,-0.2 -0.680 37.9 -96.6-116.0 177.7 25.9 58.8 7.4 129 208 A G H > S+ 0 0 0 31,-1.5 4,-2.5 1,-0.2 32,-0.1 0.851 125.4 56.5 -65.6 -28.4 28.0 57.7 10.3 130 209 A I H > S+ 0 0 9 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.898 99.9 58.6 -67.3 -39.2 26.3 54.3 10.1 131 210 A S H 4 S+ 0 0 3 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.901 113.1 39.8 -55.5 -42.4 27.5 54.0 6.5 132 211 A L H >< S+ 0 0 1 -4,-1.5 3,-1.5 1,-0.2 -2,-0.2 0.889 108.8 60.8 -71.7 -42.9 31.1 54.4 7.8 133 212 A A H 3< S+ 0 0 6 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.849 100.9 53.1 -55.7 -39.9 30.6 52.2 10.9 134 213 A I T 3< S+ 0 0 8 -4,-1.9 -1,-0.3 -5,-0.1 2,-0.3 0.580 94.6 87.7 -79.6 -6.1 29.8 49.1 9.0 135 214 A L S < S- 0 0 4 -3,-1.5 -30,-0.1 -4,-0.2 -31,-0.1 -0.652 79.7-117.7 -94.1 147.6 32.9 49.2 6.8 136 215 A S > - 0 0 57 -32,-0.4 4,-2.9 -2,-0.3 5,-0.3 -0.392 37.6-100.8 -68.0 159.2 36.3 47.7 7.6 137 216 A P H > S+ 0 0 87 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.893 124.9 51.5 -48.2 -42.9 39.2 50.2 7.9 138 217 A T H > S+ 0 0 99 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.917 111.1 46.1 -63.8 -45.2 40.4 49.2 4.4 139 218 A S H > S+ 0 0 4 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.904 109.3 55.2 -61.6 -43.5 37.0 49.8 2.9 140 219 A R H X S+ 0 0 12 -4,-2.9 4,-2.8 1,-0.2 -2,-0.2 0.908 106.0 53.2 -55.0 -40.6 36.6 53.2 4.8 141 220 A E H X S+ 0 0 94 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.2 0.923 108.7 47.9 -65.5 -41.0 39.9 54.3 3.2 142 221 A K H X S+ 0 0 100 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.846 112.0 50.9 -64.5 -37.9 38.7 53.5 -0.3 143 222 A L H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.945 109.4 49.0 -63.3 -46.9 35.5 55.4 0.4 144 223 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.3 -2,-0.2 0.913 110.3 53.0 -61.4 -38.3 37.4 58.4 1.7 145 224 A S H X S+ 0 0 49 -4,-2.2 4,-2.1 1,-0.2 -1,-0.3 0.894 107.4 50.9 -62.0 -40.4 39.5 58.2 -1.5 146 225 A L H X S+ 0 0 2 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.905 107.8 53.1 -63.1 -41.0 36.4 58.2 -3.6 147 226 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.923 108.5 49.4 -63.8 -41.5 35.1 61.3 -1.8 148 227 A R H X S+ 0 0 122 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.935 112.2 48.1 -59.7 -46.3 38.3 63.2 -2.5 149 228 A E H X S+ 0 0 105 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.920 111.1 51.2 -60.5 -44.4 38.2 62.2 -6.2 150 229 A C H <>S+ 0 0 0 -4,-2.8 5,-2.9 1,-0.2 3,-0.3 0.939 112.0 45.9 -59.4 -47.9 34.5 63.3 -6.4 151 230 A R H ><5S+ 0 0 82 -4,-2.6 3,-1.8 1,-0.2 -1,-0.2 0.884 108.0 55.6 -67.0 -40.2 35.2 66.7 -4.8 152 231 A A H 3<5S+ 0 0 93 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.825 107.6 52.5 -58.0 -31.0 38.3 67.3 -7.1 153 232 A K T 3<5S- 0 0 137 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.486 130.9 -98.8 -80.1 -4.9 35.8 66.7 -10.0 154 233 A G T < 5S+ 0 0 59 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.506 79.1 137.0 98.1 5.6 33.5 69.3 -8.5 155 234 A G < - 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0 0 2 -3,-1.6 3,-1.8 1,-0.1 4,-0.3 -0.200 57.7-128.4 -51.1 138.6 24.7 32.7 18.0 400 185 B A G > S+ 0 0 0 -18,-1.9 3,-2.1 1,-0.3 -48,-0.2 0.852 106.7 71.3 -46.4 -40.5 25.5 32.3 21.7 401 186 B A G > S+ 0 0 2 -50,-0.4 3,-0.9 1,-0.3 -1,-0.3 0.757 86.5 63.1 -54.9 -28.5 25.1 28.6 21.0 402 187 B K G < S+ 0 0 33 -3,-1.8 32,-0.5 1,-0.2 -1,-0.3 0.701 104.8 48.2 -66.5 -19.9 28.4 28.5 19.0 403 188 B F G X + 0 0 58 -3,-2.1 3,-1.9 -4,-0.3 -1,-0.2 0.228 68.3 112.1-112.6 13.7 30.4 29.4 22.1 404 189 B W T < S+ 0 0 3 -3,-0.9 3,-0.4 1,-0.3 -1,-0.2 0.721 84.5 47.1 -67.1 -20.6 29.2 27.1 24.9 405 190 B L T 3 S+ 0 0 3 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.353 105.2 62.6 -98.1 1.9 32.5 25.3 25.1 406 191 B A S < S+ 0 0 63 -3,-1.9 2,-0.2 4,-0.1 -1,-0.2 -0.124 84.7 90.0-122.2 33.1 34.6 28.6 25.1 407 192 B S S > S- 0 0 36 -3,-0.4 3,-0.5 1,-0.0 4,-0.5 -0.748 87.6-102.2-120.0 176.0 33.5 30.3 28.3 408 193 B E T 3 S+ 0 0 187 -2,-0.2 4,-0.3 1,-0.2 3,-0.1 0.662 122.3 51.1 -70.0 -17.1 34.6 30.3 31.9 409 194 B Q T 3> S+ 0 0 113 1,-0.1 4,-2.1 2,-0.1 3,-0.4 0.646 84.5 89.0 -93.9 -19.3 31.7 28.0 32.8 410 195 B S H <> S+ 0 0 8 -3,-0.5 4,-2.7 1,-0.2 5,-0.2 0.871 84.7 54.8 -44.9 -48.1 32.5 25.4 30.1 411 196 B A H > S+ 0 0 75 -4,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.916 109.2 43.6 -57.2 -51.3 34.8 23.4 32.3 412 197 B A H > S+ 0 0 70 -3,-0.4 4,-1.8 -4,-0.3 -1,-0.2 0.866 113.9 52.7 -64.9 -36.9 32.3 22.8 35.2 413 198 B I H X S+ 0 0 14 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.935 109.3 49.1 -62.7 -45.3 29.5 22.0 32.7 414 199 B C H X S+ 0 0 21 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.839 107.4 53.7 -63.4 -38.5 31.8 19.4 31.1 415 200 B E H < S+ 0 0 149 -4,-2.0 4,-0.5 -5,-0.2 -1,-0.2 0.874 111.5 47.0 -62.4 -37.4 32.7 17.8 34.4 416 201 B E H >< S+ 0 0 102 -4,-1.8 3,-1.0 1,-0.2 -2,-0.2 0.924 112.5 49.3 -65.6 -45.0 28.9 17.5 35.1 417 202 B L H >< S+ 0 0 0 -4,-2.6 3,-1.9 1,-0.2 -2,-0.2 0.802 96.9 68.2 -67.3 -30.6 28.2 16.0 31.6 418 203 B A T 3< S+ 0 0 3 -4,-1.9 35,-0.3 1,-0.3 -1,-0.2 0.791 101.0 51.5 -57.0 -25.3 31.0 13.4 31.9 419 204 B N T < S+ 0 0 103 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.325 86.4 114.7 -94.3 3.1 28.8 11.8 34.6 420 205 B F < - 0 0 4 -3,-1.9 3,-0.1 1,-0.1 -113,-0.1 -0.398 67.0-136.1 -75.6 154.4 25.7 11.7 32.4 421 206 B D S S+ 0 0 62 -115,-0.9 33,-2.3 1,-0.3 2,-0.3 0.899 89.0 19.4 -76.5 -39.4 24.2 8.4 31.4 422 207 B Y E -np 307 454D 33 -116,-1.9 -114,-2.4 31,-0.2 2,-0.4 -0.996 58.5-169.2-134.4 139.0 23.6 9.6 27.8 423 208 B L E -np 308 455D 0 31,-2.1 33,-2.8 -2,-0.3 2,-0.4 -0.988 15.5-174.2-122.1 129.0 25.0 12.4 25.6 424 209 B Y E +np 309 456D 2 -116,-2.4 -114,-3.1 -2,-0.4 2,-0.3 -0.990 11.7 153.4-126.4 138.9 23.2 13.2 22.3 425 210 B L E -np 310 457D 0 31,-2.0 33,-2.2 -2,-0.4 2,-0.2 -0.985 26.1-133.5-155.8 166.0 24.1 15.6 19.5 426 211 B S E > - p 0 458D 0 -116,-0.6 4,-1.2 -2,-0.3 33,-0.2 -0.671 37.1 -97.8-116.0 173.0 23.7 16.1 15.7 427 212 B G H > S+ 0 0 0 31,-1.7 4,-2.3 1,-0.2 3,-0.2 0.839 126.0 56.4 -54.1 -35.6 25.9 17.0 12.7 428 213 B I H > S+ 0 0 3 1,-0.2 4,-1.9 32,-0.2 -1,-0.2 0.926 99.0 58.2 -63.7 -44.5 24.5 20.5 13.2 429 214 B S H 4 S+ 0 0 2 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.832 112.8 41.0 -53.5 -34.8 25.8 20.6 16.8 430 215 B L H >< S+ 0 0 0 -4,-1.2 3,-1.4 -3,-0.2 -1,-0.2 0.907 108.7 59.9 -79.2 -45.1 29.3 19.9 15.5 431 216 B A H 3< S+ 0 0 6 -4,-2.3 -2,-0.2 1,-0.2 -3,-0.1 0.830 101.2 53.4 -49.7 -38.7 29.1 22.3 12.5 432 217 B I T 3< S+ 0 0 7 -4,-1.9 -1,-0.2 -5,-0.1 2,-0.2 0.663 95.2 86.1 -83.1 -12.5 28.4 25.4 14.6 433 218 B L S < S- 0 0 4 -3,-1.4 -30,-0.1 -4,-0.3 -31,-0.1 -0.529 81.9-112.9 -85.9 147.5 31.5 24.9 16.8 434 219 B S > - 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