==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 21-OCT-02 1N21 . COMPND 2 MOLECULE: (+)-BORNYL DIPHOSPHATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALVIA OFFICINALIS; . AUTHOR D.A.WHITTINGTON,M.L.WISE,M.URBANSKY,R.M.COATES,R.B.CROTEAU, . 535 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23593.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 398 74.4 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 9 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 304 56.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.5 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 1 1 0 0 1 2 1 3 1 5 0 0 1 1 0 1 0 0 1 0 2 2 0 0 0 0 1 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 . 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 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 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 53 A Q 0 0 234 0, 0.0 2,-1.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -2.2 72.0 103.8 46.9 2 54 A I - 0 0 174 1,-0.0 2,-0.1 0, 0.0 0, 0.0 -0.596 360.0-162.1 -83.3 82.6 73.7 103.0 50.2 3 55 A R - 0 0 81 -2,-1.7 293,-0.1 1,-0.1 294,-0.1 -0.397 14.9-124.0 -70.4 136.4 73.4 99.2 50.1 4 56 A R - 0 0 59 291,-0.6 2,-0.4 292,-0.2 -1,-0.1 -0.272 27.7-144.0 -69.2 165.4 73.9 97.2 53.3 5 57 A S - 0 0 60 441,-0.1 247,-0.1 1,-0.1 246,-0.0 -0.998 20.4-156.0-139.4 136.4 76.6 94.5 53.0 6 58 A G - 0 0 8 245,-0.4 -1,-0.1 -2,-0.4 440,-0.1 0.461 38.9-132.7 -86.7 0.3 76.7 91.0 54.5 7 59 A N + 0 0 120 1,-0.2 2,-0.2 439,-0.0 244,-0.1 0.923 40.1 179.5 45.6 59.3 80.5 91.1 54.3 8 60 A Y - 0 0 37 243,-0.1 -1,-0.2 244,-0.1 511,-0.1 -0.580 22.4-135.5 -91.2 150.2 80.8 87.7 52.7 9 61 A Q - 0 0 119 -2,-0.2 245,-0.3 509,-0.2 3,-0.1 -0.793 30.7 -97.5-105.2 148.3 84.0 85.9 51.7 10 62 A P - 0 0 97 0, 0.0 -1,-0.1 0, 0.0 4,-0.0 0.045 53.2 -73.2 -56.1 168.4 84.4 84.0 48.4 11 63 A A - 0 0 33 1,-0.1 3,-0.1 2,-0.1 244,-0.1 -0.228 27.2-135.8 -64.9 153.3 84.0 80.3 47.9 12 64 A L S S+ 0 0 61 1,-0.2 2,-0.4 -3,-0.1 -1,-0.1 0.602 96.0 37.1 -83.8 -12.6 86.6 77.8 49.2 13 65 A W S S- 0 0 12 4,-0.0 -1,-0.2 3,-0.0 244,-0.2 -0.970 75.9-165.4-141.2 120.3 86.4 75.8 46.0 14 66 A D > - 0 0 93 -2,-0.4 4,-2.5 -3,-0.1 5,-0.2 -0.334 41.8 -84.7 -99.3-175.6 85.9 77.4 42.5 15 67 A S H > S+ 0 0 49 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.929 125.9 50.9 -50.8 -52.8 85.0 76.1 39.1 16 68 A N H > S+ 0 0 122 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.943 109.8 48.7 -53.6 -55.1 88.6 75.1 38.3 17 69 A Y H 4 S+ 0 0 87 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.926 116.0 43.7 -53.2 -48.3 89.0 73.1 41.5 18 70 A I H >< S+ 0 0 3 -4,-2.5 3,-1.9 1,-0.2 -2,-0.2 0.952 112.7 49.7 -64.2 -49.6 85.8 71.3 41.0 19 71 A Q H 3< S+ 0 0 74 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.793 110.2 53.0 -61.8 -25.8 86.2 70.5 37.3 20 72 A S T 3< S+ 0 0 87 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.267 78.5 129.5 -94.4 11.9 89.7 69.2 37.9 21 73 A L < - 0 0 12 -3,-1.9 2,-0.4 209,-0.1 -3,-0.1 -0.368 39.4-164.3 -65.5 146.6 88.6 66.7 40.6 22 74 A N + 0 0 149 511,-0.2 -2,-0.1 -2,-0.0 -1,-0.0 -0.993 19.5 157.7-140.7 131.5 89.9 63.2 40.1 23 75 A T - 0 0 20 -2,-0.4 3,-0.3 204,-0.1 511,-0.0 -0.968 28.8-152.9-151.6 132.7 88.9 59.8 41.6 24 76 A P S > S+ 0 0 49 0, 0.0 3,-1.7 0, 0.0 6,-0.2 0.411 73.7 98.0 -86.6 4.5 89.4 56.3 40.2 25 77 A Y T 3 + 0 0 52 1,-0.3 202,-0.2 198,-0.2 203,-0.2 0.064 68.0 71.2 -83.5 31.4 86.5 54.8 42.1 26 78 A T T 3 S+ 0 0 107 -3,-0.3 -1,-0.3 201,-0.1 2,-0.1 0.440 79.3 106.6-114.6 -9.9 84.3 55.1 39.0 27 79 A E S X> S- 0 0 90 -3,-1.7 4,-1.2 1,-0.1 3,-0.8 -0.325 78.6-118.9 -71.7 148.6 86.3 52.2 37.4 28 80 A E H >> S+ 0 0 147 1,-0.2 4,-2.5 2,-0.2 3,-0.6 0.895 105.3 64.9 -56.8 -50.3 84.9 48.7 37.1 29 81 A R H 3> S+ 0 0 170 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.839 108.4 44.9 -45.3 -35.7 87.4 46.7 39.1 30 82 A H H <> S+ 0 0 26 -3,-0.8 4,-1.8 -6,-0.2 -1,-0.3 0.846 107.9 57.0 -76.8 -35.2 86.1 48.7 42.2 31 83 A L H X S+ 0 0 104 -4,-2.7 4,-1.7 1,-0.2 3,-0.5 0.925 113.1 43.1 -48.3 -56.1 82.3 40.5 46.0 37 89 A L H 3X S+ 0 0 1 -4,-2.9 4,-3.2 1,-0.2 5,-0.4 0.873 106.2 60.8 -62.6 -38.1 82.4 42.0 49.5 38 90 A I H 3X S+ 0 0 25 -4,-2.9 4,-1.9 -5,-0.2 -1,-0.2 0.880 106.9 49.6 -57.2 -32.8 78.6 42.5 49.6 39 91 A V H X S+ 0 0 90 -4,-1.7 4,-0.9 1,-0.2 3,-0.6 0.959 108.3 54.7 -59.8 -54.3 77.1 35.8 54.8 44 96 A L H 3< S+ 0 0 29 -4,-2.4 3,-0.3 1,-0.3 -1,-0.2 0.805 109.2 51.4 -50.5 -31.4 78.7 37.4 57.9 45 97 A L H 3< S+ 0 0 0 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.865 107.7 49.7 -75.8 -38.2 75.2 38.8 58.6 46 98 A K H << S+ 0 0 127 -4,-1.7 -1,-0.2 -3,-0.6 -2,-0.2 0.484 86.2 112.6 -81.3 -2.5 73.4 35.5 58.3 47 99 A E S < S- 0 0 105 -4,-0.9 2,-0.5 -3,-0.3 -3,-0.0 -0.180 80.9 -93.9 -63.8 165.1 75.7 33.6 60.6 48 100 A K + 0 0 213 6,-0.0 2,-0.3 0, 0.0 -1,-0.1 -0.725 62.2 145.8 -86.1 126.3 74.4 32.3 63.9 49 101 A M - 0 0 46 -2,-0.5 5,-0.0 -3,-0.1 0, 0.0 -0.880 54.7 -75.5-146.3 177.2 75.0 34.7 66.8 50 102 A E >> - 0 0 129 -2,-0.3 3,-1.5 1,-0.1 4,-1.2 -0.614 49.4-111.4 -80.3 136.9 73.3 35.9 70.0 51 103 A P H >> S+ 0 0 35 0, 0.0 4,-2.3 0, 0.0 3,-0.7 0.813 118.4 54.9 -35.5 -45.8 70.4 38.3 69.3 52 104 A V H 3> S+ 0 0 42 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.906 103.6 53.9 -59.9 -42.3 72.4 41.2 70.8 53 105 A Q H <> S+ 0 0 95 -3,-1.5 4,-1.9 1,-0.2 -1,-0.2 0.752 108.9 50.7 -64.1 -23.8 75.3 40.6 68.4 54 106 A Q H <>S+ 0 0 0 -4,-3.0 5,-2.9 1,-0.2 6,-1.3 0.861 108.2 56.8 -52.6 -37.9 76.1 48.3 59.1 62 114 A K H ><5S+ 0 0 65 -4,-1.8 3,-1.7 -5,-0.2 5,-0.2 0.978 110.9 38.0 -61.0 -58.7 73.6 51.2 59.5 63 115 A Y H 3<5S+ 0 0 17 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.432 109.8 62.0 -77.1 4.1 76.1 53.8 60.4 64 116 A L T <<5S- 0 0 6 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.352 116.4-116.0-102.7 1.2 78.7 52.5 58.0 65 117 A G T < 5S+ 0 0 13 -3,-1.7 -3,-0.2 -5,-0.2 -2,-0.1 0.720 89.3 107.7 72.4 24.2 76.2 53.3 55.3 66 118 A L > < + 0 0 0 -5,-2.9 3,-1.9 -6,-0.2 4,-0.4 0.578 40.7 95.2-108.5 -11.5 75.8 49.6 54.4 67 119 A S G > S+ 0 0 20 -6,-1.3 3,-2.7 1,-0.3 7,-0.2 0.867 76.5 65.9 -46.9 -45.4 72.3 48.8 55.7 68 120 A D G > S+ 0 0 94 1,-0.3 3,-0.9 -7,-0.2 -1,-0.3 0.777 92.8 62.3 -50.3 -30.3 70.7 49.5 52.3 69 121 A F G < S+ 0 0 54 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.659 111.4 37.2 -72.3 -13.6 72.6 46.5 50.8 70 122 A F G <> + 0 0 0 -3,-2.7 4,-2.4 -4,-0.4 5,-0.2 -0.181 67.7 138.0-132.7 43.4 70.8 44.1 53.2 71 123 A Q H <> S+ 0 0 62 -3,-0.9 4,-2.8 1,-0.2 5,-0.3 0.959 79.4 43.2 -53.1 -58.9 67.2 45.3 53.6 72 124 A D H > S+ 0 0 126 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.914 114.2 51.3 -54.1 -48.3 65.6 41.9 53.4 73 125 A E H > S+ 0 0 22 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.860 114.5 42.8 -60.4 -37.5 68.2 40.3 55.7 74 126 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 -3,-0.2 5,-0.3 0.936 110.7 52.1 -76.8 -46.7 67.8 43.0 58.4 75 127 A K H X S+ 0 0 121 -4,-2.8 4,-0.7 -5,-0.2 -1,-0.2 0.760 114.3 47.6 -60.4 -23.4 64.0 43.2 58.4 76 128 A E H X S+ 0 0 124 -4,-1.4 4,-2.5 -5,-0.3 3,-0.2 0.952 111.6 46.1 -80.1 -56.6 64.0 39.4 58.8 77 129 A I H X S+ 0 0 16 -4,-2.0 4,-2.3 1,-0.3 -2,-0.2 0.815 116.9 46.5 -55.6 -34.3 66.6 39.2 61.6 78 130 A L H X S+ 0 0 0 -4,-2.6 4,-0.5 2,-0.2 -1,-0.3 0.792 107.0 58.2 -79.3 -29.1 64.7 42.1 63.4 79 131 A G H >X S+ 0 0 14 -4,-0.7 4,-1.9 -5,-0.3 3,-0.8 0.967 111.8 41.6 -61.7 -50.8 61.4 40.3 62.7 80 132 A V H 3X S+ 0 0 63 -4,-2.5 4,-2.6 1,-0.3 3,-0.3 0.976 107.7 56.9 -59.4 -61.4 62.7 37.3 64.6 81 133 A I H 3< S+ 0 0 1 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.648 111.6 49.9 -48.3 -12.1 64.4 39.2 67.4 82 134 A Y H X< S+ 0 0 41 -3,-0.8 3,-0.9 -4,-0.5 7,-0.3 0.879 112.9 39.9 -93.0 -48.4 60.9 40.7 67.9 83 135 A N H 3< S+ 0 0 116 -4,-1.9 -2,-0.2 -3,-0.3 -3,-0.1 0.713 115.1 53.3 -75.1 -22.1 58.8 37.5 68.0 84 136 A E T 3< S+ 0 0 147 -4,-2.6 -1,-0.2 -5,-0.2 2,-0.2 -0.032 101.0 65.2-104.7 31.3 61.3 35.5 70.0 85 137 A H X> - 0 0 30 -3,-0.9 3,-1.4 -5,-0.1 4,-0.7 -0.729 52.4-173.9-152.7 95.8 61.6 38.0 72.9 86 138 A K T 34 S+ 0 0 189 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.715 76.2 88.6 -62.9 -16.9 58.6 38.7 75.1 87 139 A C T 34 S+ 0 0 25 1,-0.2 -1,-0.3 4,-0.2 5,-0.1 0.820 91.5 39.1 -48.4 -40.0 60.8 41.4 76.6 88 140 A F T <4 0 0 3 -3,-1.4 24,-0.4 -6,-0.2 -1,-0.2 0.942 360.0 360.0 -81.7 -53.4 59.7 44.0 74.0 89 141 A H < 0 0 131 -4,-0.7 -3,-0.1 -7,-0.3 -2,-0.1 0.858 360.0 360.0-100.6 360.0 56.0 43.4 73.5 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 91 147 A K 0 0 193 0, 0.0 2,-0.3 0, 0.0 -4,-0.2 0.000 360.0 360.0 360.0 168.6 62.7 41.2 81.3 92 148 A M - 0 0 92 -5,-0.1 5,-0.1 0, 0.0 26,-0.0 -0.983 360.0 -42.8-175.1 171.0 66.3 41.7 80.2 93 149 A D > - 0 0 85 -2,-0.3 4,-1.9 1,-0.1 5,-0.1 -0.019 47.4-127.6 -45.2 144.5 69.4 43.9 80.3 94 150 A L H >> S+ 0 0 4 2,-0.2 4,-2.9 1,-0.2 3,-0.6 0.990 106.6 52.9 -57.4 -65.2 68.9 47.6 79.8 95 151 A Y H 3> S+ 0 0 28 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.868 112.7 44.5 -35.0 -59.8 71.4 48.0 76.9 96 152 A F H 3> S+ 0 0 12 2,-0.2 4,-2.8 1,-0.2 -1,-0.3 0.874 114.7 50.8 -58.1 -40.2 69.8 45.2 75.0 97 153 A T H S+ 0 0 0 -4,-1.6 5,-2.5 -5,-0.4 -1,-0.2 0.934 112.7 45.5 -68.5 -46.0 63.0 48.0 66.2 105 161 A R H ><5S+ 0 0 11 -4,-3.5 3,-3.0 1,-0.2 4,-0.3 0.991 111.5 52.3 -58.8 -60.2 61.2 51.3 66.3 106 162 A Q H 3<5S+ 0 0 61 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.843 107.2 54.7 -42.8 -44.3 63.2 52.8 63.5 107 163 A H T 3<5S- 0 0 50 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.294 128.1 -92.0 -79.8 11.6 62.5 49.7 61.3 108 164 A G T < 5S+ 0 0 70 -3,-3.0 2,-0.4 1,-0.3 -3,-0.2 0.662 74.3 146.5 92.4 16.5 58.7 50.0 61.6 109 165 A F < - 0 0 46 -5,-2.5 2,-1.3 -4,-0.3 -1,-0.3 -0.736 51.0-124.5 -92.0 135.8 58.0 47.8 64.6 110 166 A N + 0 0 138 -2,-0.4 2,-0.3 2,-0.0 -5,-0.1 -0.622 46.9 159.7 -79.6 92.7 55.1 48.8 66.9 111 167 A I - 0 0 8 -2,-1.3 2,-0.3 -10,-0.1 -22,-0.1 -0.727 30.1-134.1-110.5 163.1 56.8 48.9 70.4 112 168 A S > - 0 0 53 -24,-0.4 3,-1.0 -2,-0.3 40,-0.0 -0.821 16.0-127.0-116.4 157.1 55.6 50.7 73.5 113 169 A Q G > S+ 0 0 25 -2,-0.3 3,-2.1 1,-0.2 4,-0.1 0.750 97.9 83.3 -73.7 -22.0 57.5 53.0 75.9 114 170 A D G > + 0 0 94 1,-0.3 3,-1.2 2,-0.2 4,-0.3 0.523 68.4 85.0 -59.3 -3.9 56.3 50.8 78.9 115 171 A V G < S+ 0 0 14 -3,-1.0 -1,-0.3 1,-0.2 3,-0.1 0.579 85.5 56.0 -75.2 -8.3 59.2 48.5 78.0 116 172 A F G X S+ 0 0 0 -3,-2.1 3,-1.0 1,-0.1 -1,-0.2 0.338 79.2 87.9-105.3 6.6 61.4 50.8 80.1 117 173 A N G X S+ 0 0 56 -3,-1.2 3,-2.9 1,-0.3 -1,-0.1 0.839 70.0 77.5 -71.5 -32.0 59.4 50.6 83.4 118 174 A C G 3 S+ 0 0 60 -4,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.637 94.6 54.9 -50.2 -13.2 61.4 47.5 84.4 119 175 A F G < S+ 0 0 20 -3,-1.0 9,-1.9 2,-0.0 2,-0.3 0.069 85.5 98.6-113.7 23.6 64.0 50.1 85.2 120 176 A K B < S-A 127 0A 42 -3,-2.9 7,-0.3 7,-0.3 -3,-0.0 -0.848 77.6-106.1-109.1 147.4 62.0 52.4 87.6 121 177 A N > - 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0 0 13 -3,-2.3 85,-0.1 -6,-0.2 2,-0.1 -0.419 64.6-111.3 -67.2 136.8 54.6 59.8 43.7 408 469 A S - 0 0 46 83,-0.4 -1,-0.1 -2,-0.1 -4,-0.1 -0.347 14.4-156.0 -70.4 148.2 50.9 60.2 43.3 409 470 A H + 0 0 93 4,-0.1 2,-0.4 -2,-0.1 -1,-0.1 0.287 56.1 123.6-102.9 6.3 49.4 62.4 40.6 410 471 A D >> - 0 0 90 1,-0.2 4,-2.1 2,-0.0 3,-0.9 -0.553 61.4-142.5 -73.3 124.8 46.2 62.7 42.6 411 472 A T H 3> S+ 0 0 76 -2,-0.4 4,-3.0 1,-0.3 5,-0.2 0.827 100.0 64.1 -55.4 -35.4 45.4 66.4 43.2 412 473 A A H 3> S+ 0 0 66 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.900 108.4 40.1 -57.1 -42.2 44.1 65.5 46.7 413 474 A V H <> S+ 0 0 19 -3,-0.9 4,-2.4 2,-0.2 3,-0.4 0.974 115.4 48.1 -70.9 -59.5 47.6 64.3 47.6 414 475 A I H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.3 -2,-0.2 0.897 112.3 52.3 -48.1 -44.0 49.6 67.1 46.0 415 476 A D H X S+ 0 0 85 -4,-3.0 4,-1.2 -5,-0.2 -1,-0.3 0.888 106.7 52.5 -62.8 -37.6 47.2 69.5 47.6 416 477 A S H X S+ 0 0 43 -4,-1.4 4,-0.7 -3,-0.4 5,-0.4 0.907 108.4 51.5 -62.9 -42.8 47.8 68.0 51.0 417 478 A L H >X S+ 0 0 0 -4,-2.4 4,-1.3 1,-0.2 3,-0.6 0.933 113.2 44.0 -59.2 -49.1 51.6 68.4 50.5 418 479 A Y H 3< S+ 0 0 9 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.575 93.5 70.9 -78.0 -12.0 51.3 72.1 49.6 419 480 A Q H 3< S- 0 0 176 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.846 128.5-106.6 -63.6 -24.0 48.8 73.1 52.3 420 481 A Y H << - 0 0 21 -4,-0.7 -2,-0.2 -3,-0.6 -3,-0.2 0.818 36.9-130.1 92.0 78.2 52.2 72.4 53.8 421 482 A H X - 0 0 39 -4,-1.3 4,-2.4 -5,-0.4 3,-0.3 -0.003 25.5-101.1 -45.8 152.5 51.7 69.1 55.5 422 483 A D H > S+ 0 0 108 1,-0.2 4,-3.5 2,-0.2 5,-0.3 0.881 122.0 57.9 -47.1 -45.8 53.0 68.9 59.1 423 484 A I H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.936 109.3 42.1 -53.1 -53.5 56.1 67.1 57.9 424 485 A L H > S+ 0 0 0 -3,-0.3 4,-1.2 1,-0.2 -1,-0.2 0.872 116.2 51.1 -64.7 -34.3 57.2 70.0 55.6 425 486 A C H X S+ 0 0 17 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.920 112.2 43.7 -69.5 -43.6 56.2 72.5 58.3 426 487 A L H X S+ 0 0 17 -4,-3.5 4,-3.4 2,-0.2 5,-0.3 0.916 107.9 60.2 -66.5 -40.1 58.1 70.9 61.1 427 488 A A H X S+ 0 0 1 -4,-2.6 4,-1.3 -5,-0.3 -1,-0.2 0.860 107.1 48.1 -53.4 -34.8 61.0 70.4 58.7 428 489 A G H X S+ 0 0 0 -4,-1.2 4,-2.8 2,-0.2 -1,-0.3 0.903 112.3 48.4 -71.9 -41.1 60.9 74.2 58.4 429 490 A I H X S+ 0 0 29 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.961 109.3 50.6 -63.3 -53.3 60.8 74.6 62.1 430 491 A I H < S+ 0 0 2 -4,-3.4 -1,-0.2 1,-0.2 -2,-0.2 0.818 116.2 42.3 -56.7 -34.7 63.7 72.2 62.9 431 492 A L H X S+ 0 0 7 -4,-1.3 4,-2.3 -5,-0.3 -1,-0.2 0.959 112.2 54.0 -76.6 -50.6 65.9 73.9 60.4 432 493 A R H X S+ 0 0 11 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.776 103.0 55.3 -53.7 -37.5 64.9 77.5 61.3 433 494 A L H X S+ 0 0 1 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.974 113.7 37.8 -65.5 -53.2 65.6 77.2 65.1 434 495 A P H > S+ 0 0 10 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.899 115.0 57.8 -63.7 -38.8 69.3 76.1 64.8 435 496 A D H X S+ 0 0 20 -4,-2.3 4,-1.9 1,-0.2 5,-0.3 0.932 108.5 44.2 -55.8 -48.7 69.7 78.5 61.8 436 497 A D H X S+ 0 0 2 -4,-2.3 4,-2.3 1,-0.2 5,-0.3 0.916 112.7 52.7 -62.6 -43.3 68.6 81.4 63.9 437 498 A L H < S+ 0 0 65 -4,-2.3 4,-0.3 1,-0.2 -2,-0.2 0.868 118.4 35.8 -60.6 -39.3 70.8 80.3 66.8 438 499 A G H < S+ 0 0 9 -4,-2.8 -1,-0.2 -5,-0.1 -2,-0.2 0.614 127.8 31.3 -92.9 -12.9 73.9 80.0 64.5 439 500 A T H >X S+ 0 0 5 -4,-1.9 4,-2.0 -5,-0.2 3,-1.0 0.678 91.6 83.8-118.1 -22.5 73.3 83.0 62.2 440 501 A S H 3X S+ 0 0 32 -4,-2.3 4,-3.6 -5,-0.3 5,-0.3 0.865 81.8 67.4 -50.9 -42.8 71.5 85.7 64.0 441 502 A Y H 3> S+ 0 0 170 -5,-0.3 4,-1.1 -4,-0.3 -1,-0.2 0.862 111.4 32.6 -47.7 -44.4 74.7 87.2 65.6 442 503 A F H <> S+ 0 0 56 -3,-1.0 4,-1.0 2,-0.2 -1,-0.2 0.827 116.5 57.0 -83.1 -32.5 76.0 88.3 62.2 443 504 A E H >X S+ 0 0 16 -4,-2.0 4,-0.9 1,-0.2 3,-0.8 0.940 104.5 53.2 -62.8 -46.2 72.5 89.0 60.8 444 505 A L H >< S+ 0 0 109 -4,-3.6 3,-1.4 1,-0.2 -1,-0.2 0.937 100.2 61.8 -52.5 -53.5 71.8 91.4 63.6 445 506 A A H 3< S+ 0 0 87 -4,-1.1 -1,-0.2 -5,-0.3 -2,-0.2 0.782 117.8 26.3 -45.7 -38.5 75.0 93.4 63.0 446 507 A R H << S- 0 0 36 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.329 124.2 -82.9-113.9 9.0 74.0 94.4 59.5 447 508 A G << + 0 0 10 -3,-1.4 2,-0.3 -4,-0.9 -3,-0.1 0.485 60.4 140.0 98.0 125.2 70.2 94.3 59.7 448 509 A D - 0 0 17 -4,-0.2 3,-0.1 -76,-0.1 -1,-0.1 -0.958 55.2 -54.5-177.7 171.5 67.5 91.7 59.4 449 510 A V - 0 0 2 -2,-0.3 2,-0.2 1,-0.1 -72,-0.1 -0.299 66.5 -93.2 -62.0 144.0 64.3 90.5 61.0 450 511 A P - 0 0 8 0, 0.0 -1,-0.1 0, 0.0 2,-0.0 -0.437 54.6-142.9 -59.6 124.1 64.2 89.9 64.7 451 512 A K > - 0 0 12 -2,-0.2 4,-3.0 -3,-0.1 5,-0.3 -0.151 30.2 -71.7 -86.0-178.7 65.0 86.2 65.0 452 513 A T H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.846 131.3 35.6 -37.9 -57.7 63.9 83.4 67.3 453 514 A I H > S+ 0 0 20 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.984 115.1 53.7 -65.3 -59.1 65.7 84.7 70.4 454 515 A Q H > S+ 0 0 71 1,-0.2 4,-1.0 2,-0.2 -2,-0.2 0.850 114.3 44.9 -43.0 -42.3 65.3 88.4 69.8 455 516 A C H X S+ 0 0 0 -4,-3.0 4,-1.6 2,-0.2 -75,-0.4 0.887 113.0 47.7 -72.2 -42.8 61.6 87.8 69.5 456 517 A Y H X S+ 0 0 45 -4,-2.0 4,-1.0 -5,-0.3 6,-0.3 0.917 108.5 56.0 -66.0 -43.0 61.2 85.6 72.5 457 518 A M H X S+ 0 0 56 -4,-3.1 4,-0.7 1,-0.2 5,-0.5 0.821 110.4 43.7 -59.6 -34.7 63.2 87.9 74.7 458 519 A K H < S+ 0 0 147 -4,-1.0 -1,-0.2 -5,-0.3 -2,-0.2 0.808 109.3 55.8 -81.9 -29.1 60.9 90.9 74.0 459 520 A E H < S+ 0 0 90 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.673 129.1 15.9 -75.3 -16.0 57.7 89.0 74.4 460 521 A T H < S- 0 0 61 -4,-1.0 -2,-0.2 -5,-0.1 -1,-0.2 0.223 92.7-122.8-143.5 16.6 58.7 87.9 77.9 461 522 A N < + 0 0 159 -4,-0.7 -3,-0.2 1,-0.1 -4,-0.1 0.808 60.0 157.2 39.8 38.8 61.6 90.1 79.1 462 523 A A - 0 0 18 -5,-0.5 2,-0.2 -6,-0.3 -1,-0.1 -0.419 44.3 -99.0 -87.9 165.5 63.6 86.8 79.6 463 524 A S > - 0 0 49 -2,-0.1 4,-3.3 1,-0.1 3,-0.4 -0.589 27.0-115.4 -88.2 148.3 67.4 86.5 79.6 464 525 A E H > S+ 0 0 126 1,-0.3 4,-2.8 -2,-0.2 5,-0.2 0.867 119.1 52.5 -46.3 -42.1 69.5 85.4 76.6 465 526 A E H > S+ 0 0 140 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.929 112.8 43.3 -61.5 -45.5 70.5 82.3 78.6 466 527 A E H > S+ 0 0 112 -3,-0.4 4,-2.2 2,-0.2 -2,-0.2 0.886 112.4 53.4 -66.6 -41.5 66.9 81.5 79.3 467 528 A A H X S+ 0 0 0 -4,-3.3 4,-2.5 2,-0.2 -2,-0.2 0.959 111.3 45.9 -57.4 -53.1 65.8 82.3 75.8 468 529 A V H X S+ 0 0 48 -4,-2.8 4,-2.0 1,-0.3 5,-0.2 0.945 110.9 52.2 -54.8 -51.4 68.5 79.9 74.5 469 530 A E H X S+ 0 0 103 -4,-2.6 4,-1.3 1,-0.2 -1,-0.3 0.862 109.8 51.5 -54.6 -35.4 67.5 77.3 77.0 470 531 A H H X S+ 0 0 45 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.934 104.9 54.6 -66.9 -47.3 63.9 77.7 75.7 471 532 A V H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.3 -2,-0.2 0.827 103.7 54.9 -56.8 -36.6 65.0 77.3 72.0 472 533 A K H X S+ 0 0 104 -4,-2.0 4,-2.7 2,-0.2 -1,-0.3 0.918 109.3 49.4 -63.0 -39.9 66.5 73.9 72.9 473 534 A F H X S+ 0 0 95 -4,-1.3 4,-2.6 -3,-0.2 -2,-0.2 0.946 108.0 52.3 -61.1 -50.2 63.2 73.0 74.3 474 535 A L H X S+ 0 0 39 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.867 111.4 48.1 -54.3 -39.7 61.4 74.2 71.2 475 536 A I H X S+ 0 0 15 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.956 109.2 50.4 -67.4 -51.3 63.7 72.0 69.1 476 537 A R H X S+ 0 0 48 -4,-2.7 4,-1.5 1,-0.2 -2,-0.2 0.886 114.0 47.9 -52.6 -40.6 63.3 68.9 71.3 477 538 A E H X S+ 0 0 46 -4,-2.6 4,-2.9 2,-0.2 -1,-0.2 0.932 107.5 53.7 -66.4 -48.8 59.5 69.4 70.9 478 539 A A H X S+ 0 0 5 -4,-2.5 4,-2.4 1,-0.3 -2,-0.2 0.872 109.9 49.2 -55.2 -38.9 59.7 69.9 67.2 479 540 A W H X S+ 0 0 3 -4,-2.4 4,-2.4 2,-0.2 -1,-0.3 0.854 108.8 51.6 -70.7 -33.2 61.5 66.6 66.9 480 541 A K H X S+ 0 0 46 -4,-1.5 4,-2.5 -5,-0.2 -330,-0.3 0.952 112.1 47.9 -65.4 -46.0 58.9 64.9 69.1 481 542 A D H X S+ 0 0 75 -4,-2.9 4,-3.2 1,-0.2 -2,-0.2 0.887 110.8 51.5 -58.6 -43.3 56.2 66.4 66.7 482 543 A M H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.920 109.1 48.6 -62.7 -46.1 58.2 65.2 63.7 483 544 A N H X S+ 0 0 16 -4,-2.4 4,-2.8 -335,-0.2 -2,-0.2 0.942 114.2 47.6 -59.6 -45.7 58.5 61.7 65.0 484 545 A T H X S+ 0 0 41 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.945 110.2 52.1 -58.1 -51.4 54.7 61.7 65.7 485 546 A A H < S+ 0 0 10 -4,-3.2 4,-0.3 1,-0.2 -1,-0.2 0.887 114.7 40.8 -52.9 -46.8 53.9 63.1 62.3 486 547 A I H >< S+ 0 0 49 -4,-2.5 3,-1.5 1,-0.2 -1,-0.2 0.874 111.6 56.8 -72.5 -36.5 55.9 60.4 60.5 487 548 A A H 3< S+ 0 0 50 -4,-2.8 -2,-0.2 -5,-0.3 -1,-0.2 0.828 100.2 61.8 -62.1 -30.6 54.6 57.8 62.8 488 549 A A T 3< S- 0 0 81 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.601 111.9-117.6 -71.5 -14.3 51.1 58.9 61.8 489 550 A G < - 0 0 42 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.1 -0.042 26.6-143.3 94.2 160.0 51.6 57.9 58.2 490 551 A Y - 0 0 62 2,-0.1 7,-0.0 -3,-0.1 4,-0.0 -0.982 20.4-130.5-161.5 152.9 51.6 59.9 54.9 491 552 A P S S+ 0 0 74 0, 0.0 -83,-0.4 0, 0.0 3,-0.1 0.350 80.2 94.0 -87.5 3.2 50.6 59.6 51.3 492 553 A F S S- 0 0 10 1,-0.1 -2,-0.1 -85,-0.1 -85,-0.0 -0.436 90.0 -78.4 -94.1 168.6 53.9 60.8 50.0 493 554 A P > - 0 0 3 0, 0.0 4,-1.7 0, 0.0 5,-0.2 -0.367 33.8-131.8 -64.2 142.6 57.0 58.9 48.8 494 555 A D H > S+ 0 0 110 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.914 108.2 60.4 -62.8 -37.9 59.1 57.6 51.8 495 556 A G H > S+ 0 0 18 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.911 104.5 48.0 -52.8 -47.2 62.1 59.0 50.0 496 557 A M H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.874 110.2 50.4 -63.7 -40.8 60.7 62.5 50.1 497 558 A V H X S+ 0 0 3 -4,-1.7 4,-2.3 1,-0.2 -1,-0.2 0.888 106.2 57.5 -66.1 -36.3 59.8 62.3 53.8 498 559 A A H X S+ 0 0 49 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.922 107.9 46.3 -58.6 -44.6 63.3 61.1 54.5 499 560 A G H X S+ 0 0 0 -4,-1.7 4,-2.9 1,-0.2 3,-0.3 0.910 109.0 55.6 -64.3 -40.7 64.7 64.2 52.9 500 561 A A H < S+ 0 0 1 -4,-2.1 4,-0.4 1,-0.2 -1,-0.2 0.887 110.7 45.5 -58.7 -38.2 62.2 66.3 54.9 501 562 A A H X S+ 0 0 7 -4,-2.3 4,-0.7 1,-0.2 -1,-0.2 0.727 116.3 44.4 -79.4 -22.8 63.5 64.8 58.1 502 563 A N H X S+ 0 0 7 -4,-1.5 4,-2.4 -3,-0.3 5,-0.3 0.855 93.7 73.6 -90.0 -37.1 67.1 65.2 57.2 503 564 A I H X S+ 0 0 0 -4,-2.9 4,-0.6 1,-0.3 -1,-0.2 0.768 103.5 45.3 -49.1 -26.4 67.2 68.7 55.8 504 565 A G H >> S+ 0 0 1 -4,-0.4 4,-1.6 -5,-0.2 3,-0.9 0.915 106.9 56.8 -81.5 -46.2 66.7 69.9 59.4 505 566 A R H 3X S+ 0 0 33 -4,-0.7 4,-1.8 1,-0.3 -2,-0.2 0.846 100.9 59.1 -51.9 -38.0 69.3 67.6 60.9 506 567 A V H 3X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -1,-0.3 0.898 105.3 49.6 -60.7 -38.6 71.9 69.1 58.5 507 568 A A H < S+ 0 0 38 -4,-1.8 3,-1.6 -5,-0.2 4,-0.3 0.960 116.8 44.7 -77.6 -57.6 75.1 69.8 62.5 510 571 A I H 3< S+ 0 0 6 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.635 116.7 46.5 -66.1 -15.6 76.4 72.7 60.4 511 572 A Y T >< S+ 0 0 22 -4,-1.2 3,-0.7 -5,-0.2 -1,-0.3 0.226 79.8 106.6-110.7 13.2 75.2 75.3 62.8 512 573 A L T < S+ 0 0 61 -3,-1.6 2,-0.2 1,-0.2 -1,-0.1 0.892 91.8 20.9 -58.8 -44.7 76.6 73.6 65.9 513 574 A H T 3 S- 0 0 143 -4,-0.3 -1,-0.2 2,-0.2 2,-0.2 -0.500 129.0 -44.5-128.6 67.2 79.5 76.0 66.4 514 575 A G S < S- 0 0 25 -3,-0.7 -1,-0.1 -2,-0.2 -75,-0.0 -0.707 96.1 -37.6 110.2-165.4 78.9 79.3 64.7 515 576 A D + 0 0 6 -2,-0.2 -2,-0.2 1,-0.1 -1,-0.1 0.875 61.3 170.3 -61.4 -98.7 77.6 80.1 61.2 516 577 A G + 0 0 2 -5,-0.1 -1,-0.1 -4,-0.1 -5,-0.1 0.276 67.5 50.1 110.0 -16.5 79.1 77.3 59.1 517 578 A F S S+ 0 0 7 6,-0.0 4,-0.1 -6,-0.0 -259,-0.1 0.652 122.7 9.0-117.3 -52.7 77.2 77.8 55.9 518 579 A G S > S+ 0 0 0 2,-0.1 3,-1.5 3,-0.1 4,-0.2 0.745 131.5 13.0 -93.5-102.2 77.5 81.5 55.2 519 580 A V T 3 S+ 0 0 35 1,-0.3 3,-0.3 2,-0.1 -510,-0.1 0.778 135.1 34.1 -48.2 -43.4 79.8 83.8 57.1 520 581 A Q T > S+ 0 0 44 1,-0.2 3,-1.7 2,-0.1 -1,-0.3 -0.165 73.7 129.4-111.2 41.4 81.9 81.2 58.9 521 582 A H G X> + 0 0 5 -3,-1.5 3,-3.2 1,-0.3 4,-0.6 0.796 59.2 76.5 -64.8 -29.0 82.0 78.5 56.3 522 583 A S G 34 S+ 0 0 79 1,-0.3 4,-0.4 -3,-0.3 3,-0.4 0.730 86.9 66.6 -53.8 -17.8 85.7 78.2 56.6 523 584 A K G <4 S+ 0 0 132 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.682 103.8 40.3 -77.8 -18.6 84.8 76.3 59.8 524 585 A T T <> S+ 0 0 14 -3,-3.2 4,-2.4 -4,-0.2 5,-0.3 0.310 88.1 100.9-110.6 7.5 83.2 73.5 57.9 525 586 A Y H X S+ 0 0 106 -4,-0.6 4,-2.8 -3,-0.4 5,-0.2 0.954 81.0 47.7 -53.1 -60.3 85.9 73.4 55.2 526 587 A E H > S+ 0 0 167 -4,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.872 112.7 50.7 -52.6 -40.9 87.8 70.5 56.6 527 588 A H H > S+ 0 0 60 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.915 112.6 42.8 -67.6 -44.7 84.6 68.5 57.0 528 589 A I H >X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 3,-0.7 0.913 112.4 56.0 -66.9 -41.2 83.3 69.0 53.5 529 590 A A H 3X>S+ 0 0 4 -4,-2.8 4,-1.6 -5,-0.3 5,-0.9 0.870 107.8 47.1 -58.2 -42.3 86.7 68.4 52.1 530 591 A G H 3<5S+ 0 0 7 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.659 115.5 46.3 -77.0 -14.7 87.0 65.0 53.7 531 592 A L H <<5S+ 0 0 10 -4,-0.8 -2,-0.2 -3,-0.7 -1,-0.2 0.788 128.9 17.4 -94.4 -33.9 83.6 63.9 52.6 532 593 A L H <5S+ 0 0 1 -4,-2.5 -3,-0.2 -5,-0.1 -2,-0.2 0.726 130.7 31.4-112.7 -28.4 83.7 65.0 49.0 533 594 A F T <5S+ 0 0 19 -4,-1.6 -3,-0.2 -5,-0.5 -511,-0.2 0.507 104.0 65.9-115.4 -4.5 87.3 65.6 47.8 534 595 A E S