==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 21-FEB-11 3QSG . COMPND 2 MOLECULE: NAD-BINDING PHOSPHOGLUCONATE DEHYDROGENASE-LIKE P . SOURCE 2 ORGANISM_SCIENTIFIC: ALICYCLOBACILLUS ACIDOCALDARIUS SUBSP. . AUTHOR K.MICHALSKA,R.WU,J.BEARDEN,A.JOACHIMIAK,MIDWEST CENTER FOR S . 285 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14124.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 230 80.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 1.8 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 . 20 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 138 48.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.1 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 0 0 1 1 1 2 1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 RESIDUES PER ALPHA HELIX . 0 1 0 4 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 PARALLEL 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 1 A X 0 0 90 0, 0.0 25,-1.8 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 136.7 42.3 13.5 10.5 2 2 A K E -a 26 0A 107 23,-0.1 60,-1.7 25,-0.0 59,-1.4 -0.945 360.0-165.4-109.8 105.9 41.8 16.8 12.5 3 3 A L E -ab 27 62A 0 23,-3.0 25,-2.3 -2,-0.6 2,-0.4 -0.829 2.2-163.7 -98.7 132.1 38.1 17.8 12.1 4 4 A G E -ab 28 63A 0 58,-2.8 60,-3.2 -2,-0.4 2,-0.4 -0.962 4.9-155.4-122.0 132.2 36.9 21.3 12.9 5 5 A F E -ab 29 64A 0 23,-2.3 25,-1.7 -2,-0.4 2,-0.6 -0.916 4.5-161.3-104.3 132.2 33.3 22.5 13.5 6 6 A I E S+ab 30 65A 3 58,-2.4 60,-2.4 -2,-0.4 25,-0.2 -0.969 81.3 23.3-108.9 106.7 32.2 26.2 13.0 7 7 A G - 0 0 6 23,-3.9 24,-0.2 -2,-0.6 59,-0.1 0.310 65.8-159.7 99.6 124.9 29.0 26.2 15.0 8 8 A F + 0 0 6 21,-0.1 -1,-0.1 4,-0.1 23,-0.1 -0.302 37.1 138.4-135.8 52.1 28.3 23.7 17.8 9 9 A G S > S- 0 0 42 57,-0.3 4,-2.4 4,-0.0 5,-0.2 0.105 73.5 -70.3 -76.9-164.1 24.6 23.7 18.3 10 10 A E H > S+ 0 0 167 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.908 133.3 43.9 -61.1 -48.6 22.3 20.6 18.9 11 11 A A H > S+ 0 0 43 2,-0.2 4,-1.7 1,-0.2 3,-0.2 0.957 114.4 48.8 -62.2 -54.3 22.7 19.2 15.3 12 12 A A H > S+ 0 0 3 1,-0.2 4,-2.3 54,-0.2 -2,-0.2 0.884 113.8 45.9 -54.9 -46.3 26.5 19.8 15.1 13 13 A S H X S+ 0 0 4 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.791 108.6 55.6 -70.0 -30.2 27.2 18.2 18.6 14 14 A A H X S+ 0 0 26 -4,-1.7 4,-1.6 2,-0.2 116,-0.6 0.848 111.4 46.0 -67.6 -34.1 24.9 15.2 17.7 15 15 A I H X S+ 0 0 6 -4,-1.7 4,-2.3 114,-0.3 -2,-0.2 0.938 113.7 47.9 -71.0 -48.3 27.1 14.7 14.6 16 16 A A H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.862 111.7 50.1 -60.1 -39.4 30.3 15.1 16.7 17 17 A S H X S+ 0 0 32 -4,-2.6 4,-1.5 2,-0.2 -1,-0.2 0.888 111.3 49.9 -65.3 -41.7 29.0 12.6 19.3 18 18 A G H X S+ 0 0 11 -4,-1.6 4,-1.4 1,-0.2 -2,-0.2 0.896 110.0 48.6 -61.5 -46.2 28.2 10.1 16.5 19 19 A L H X S+ 0 0 0 -4,-2.3 4,-1.1 2,-0.2 -1,-0.2 0.809 107.0 57.9 -65.6 -33.1 31.7 10.4 14.9 20 20 A R H < S+ 0 0 127 -4,-1.6 3,-0.3 1,-0.2 -1,-0.2 0.909 112.2 39.6 -63.4 -46.5 33.4 10.0 18.3 21 21 A Q H < S+ 0 0 176 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.729 110.7 61.2 -75.3 -26.1 31.7 6.6 18.8 22 22 A A H < S- 0 0 43 -4,-1.4 2,-0.3 1,-0.2 -1,-0.2 0.719 121.5 -49.9 -73.8 -25.2 32.1 5.7 15.1 23 23 A G S < S- 0 0 32 -4,-1.1 2,-0.4 -3,-0.3 -1,-0.2 -0.975 76.2 -45.1 172.6-177.6 36.0 5.8 15.2 24 24 A A + 0 0 97 -2,-0.3 2,-0.3 -3,-0.1 -4,-0.1 -0.660 61.9 153.5 -79.2 124.7 39.1 7.7 16.2 25 25 A I - 0 0 32 -2,-0.4 2,-0.6 -5,-0.1 -23,-0.1 -0.961 41.6-133.7-154.3 137.9 39.0 11.4 15.2 26 26 A D E -a 2 0A 89 -25,-1.8 -23,-3.0 -2,-0.3 2,-0.4 -0.882 34.2-168.7 -95.8 113.7 40.6 14.6 16.6 27 27 A X E +a 3 0A 6 -2,-0.6 21,-2.3 19,-0.4 2,-0.3 -0.907 15.1 178.2-115.7 140.8 37.8 17.2 16.8 28 28 A A E -ac 4 48A 6 -25,-2.3 -23,-2.3 -2,-0.4 2,-0.3 -0.896 10.7-170.6-131.0 153.5 38.0 21.0 17.4 29 29 A A E -ac 5 49A 0 19,-2.3 21,-3.0 -2,-0.3 2,-0.3 -0.994 16.9-174.4-151.0 155.6 35.1 23.6 17.5 30 30 A Y E -a 6 0A 51 -25,-1.7 -23,-3.9 -2,-0.3 2,-0.4 -0.969 5.7-178.3-148.0 136.8 34.1 27.3 17.7 31 31 A D - 0 0 30 19,-0.3 7,-0.1 -2,-0.3 8,-0.1 -0.991 26.9-140.1-138.3 131.6 30.7 28.8 18.0 32 32 A A S S+ 0 0 87 -2,-0.4 3,-0.1 2,-0.0 -1,-0.0 0.593 77.2 95.6 -67.3 -14.6 30.0 32.6 18.0 33 33 A A S S- 0 0 47 1,-0.2 -2,-0.2 2,-0.1 5,-0.1 -0.202 95.2 -65.0 -72.7 167.5 27.4 32.2 20.9 34 34 A S >> - 0 0 82 1,-0.1 3,-2.1 3,-0.1 4,-0.6 -0.281 46.7-117.2 -58.0 136.9 28.3 32.7 24.6 35 35 A A H >> S+ 0 0 42 1,-0.3 4,-2.4 2,-0.2 3,-0.9 0.788 112.7 60.2 -41.8 -44.2 30.8 30.1 26.1 36 36 A E H 34 S+ 0 0 162 1,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.731 100.6 57.6 -59.9 -27.8 28.2 28.7 28.6 37 37 A S H <4 S+ 0 0 87 -3,-2.1 -1,-0.2 2,-0.1 -2,-0.2 0.741 127.3 6.0 -76.6 -29.5 25.9 27.7 25.6 38 38 A W H S+ 0 0 76 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.965 112.0 46.1 -66.8 -47.8 30.3 22.2 28.3 41 41 A R H > S+ 0 0 82 1,-0.2 4,-0.9 2,-0.2 -2,-0.2 0.833 114.9 49.4 -57.7 -38.2 28.8 19.9 25.6 42 42 A A H <>S+ 0 0 0 -4,-1.7 5,-2.9 2,-0.2 3,-0.5 0.912 111.0 46.1 -70.7 -46.4 32.0 20.2 23.5 43 43 A E H ><5S+ 0 0 130 -4,-2.1 3,-0.9 1,-0.2 -2,-0.2 0.830 108.0 59.5 -65.7 -32.9 34.5 19.3 26.4 44 44 A E H 3<5S+ 0 0 113 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.802 108.1 44.4 -61.9 -36.3 32.1 16.4 27.4 45 45 A L T 3<5S- 0 0 4 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.2 0.386 121.9-108.3 -91.4 1.9 32.6 14.9 23.8 46 46 A G T < 5 + 0 0 53 -3,-0.9 2,-0.5 1,-0.3 -19,-0.4 0.762 66.7 153.6 75.4 29.8 36.4 15.6 24.0 47 47 A V < - 0 0 3 -5,-2.9 2,-0.4 -6,-0.1 -1,-0.3 -0.827 47.4-123.8 -96.1 123.3 36.2 18.4 21.4 48 48 A S E -c 28 0A 50 -21,-2.3 -19,-2.3 -2,-0.5 2,-0.3 -0.553 27.9-135.6 -67.3 113.7 39.0 21.1 21.7 49 49 A C E -c 29 0A 25 -2,-0.4 2,-0.2 -21,-0.2 -19,-0.2 -0.576 21.5-157.7 -76.2 135.8 37.3 24.5 22.1 50 50 A K - 0 0 34 -21,-3.0 -19,-0.3 -2,-0.3 3,-0.1 -0.719 21.6-138.0-115.1 163.2 38.6 27.4 20.0 51 51 A A S S+ 0 0 70 -2,-0.2 2,-0.3 1,-0.1 -21,-0.1 0.570 81.1 13.0 -93.7 -13.5 38.5 31.2 20.2 52 52 A S > - 0 0 41 1,-0.1 4,-1.6 -23,-0.1 -1,-0.1 -0.979 68.2-112.7-155.1 167.0 37.8 32.0 16.5 53 53 A V H > S+ 0 0 6 -2,-0.3 4,-2.5 2,-0.2 5,-0.2 0.913 119.5 57.0 -65.7 -43.1 36.8 30.8 13.1 54 54 A A H > S+ 0 0 32 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.850 105.0 51.6 -54.9 -41.6 40.5 31.6 12.0 55 55 A E H > S+ 0 0 66 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.913 111.1 45.3 -63.0 -50.0 41.8 29.3 14.8 56 56 A V H >X S+ 0 0 0 -4,-1.6 4,-1.7 1,-0.2 3,-0.9 0.963 114.5 50.1 -57.8 -54.8 39.6 26.2 13.7 57 57 A A H 3< S+ 0 0 0 -4,-2.5 27,-0.6 1,-0.2 -1,-0.2 0.729 110.6 48.6 -56.0 -34.3 40.5 26.8 10.0 58 58 A G H 3< S+ 0 0 45 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.719 117.4 40.0 -79.3 -25.5 44.3 27.0 10.7 59 59 A E H << S+ 0 0 93 -4,-1.2 2,-0.3 -3,-0.9 -2,-0.2 0.622 105.4 69.5 -98.4 -21.0 44.5 23.8 12.8 60 60 A C < - 0 0 5 -4,-1.7 24,-0.6 -5,-0.1 -57,-0.2 -0.810 54.7-159.0-109.3 145.9 42.1 21.4 11.0 61 61 A D S S+ 0 0 58 -59,-1.4 27,-2.1 -2,-0.3 2,-0.4 0.584 89.0 44.2 -90.5 -17.4 42.4 19.6 7.6 62 62 A V E S-bd 3 88A 6 -60,-1.7 -58,-2.8 25,-0.2 2,-0.5 -1.000 71.5-166.4-129.5 129.9 38.5 19.1 7.4 63 63 A I E -bd 4 89A 0 25,-2.8 27,-3.3 -2,-0.4 2,-0.6 -0.974 7.9-163.7-118.9 133.5 36.0 21.8 8.2 64 64 A F E -bd 5 90A 4 -60,-3.2 -58,-2.4 -2,-0.5 2,-0.8 -0.944 9.2-157.1-110.9 115.4 32.3 21.4 8.8 65 65 A S E +bd 6 91A 0 25,-3.3 27,-2.7 -2,-0.6 28,-0.4 -0.855 24.5 161.0 -93.2 111.3 30.4 24.7 8.6 66 66 A L + 0 0 34 -60,-2.4 -57,-0.3 -2,-0.8 -54,-0.2 -0.135 30.0 125.6-121.0 34.4 27.1 24.2 10.6 67 67 A V S S- 0 0 31 1,-0.2 27,-0.3 -61,-0.1 5,-0.1 -0.154 71.5 -70.6 -81.9-178.7 26.2 27.8 11.2 68 68 A T >> - 0 0 95 25,-0.1 3,-0.9 1,-0.1 4,-0.9 -0.339 48.0-109.2 -69.8 158.2 22.8 29.5 10.3 69 69 A A T 34 S+ 0 0 12 1,-0.2 3,-0.5 2,-0.2 4,-0.5 0.846 119.1 56.2 -57.0 -37.6 22.1 30.1 6.6 70 70 A Q T 34 S+ 0 0 186 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.730 110.9 43.5 -67.9 -27.2 22.6 33.9 7.0 71 71 A A T <> S+ 0 0 23 -3,-0.9 4,-2.6 1,-0.1 -1,-0.2 0.514 88.4 94.0 -92.5 -13.0 26.1 33.4 8.5 72 72 A A H X S+ 0 0 0 -4,-0.9 4,-1.7 -3,-0.5 -2,-0.1 0.877 88.3 41.0 -50.4 -51.2 27.3 30.7 5.9 73 73 A L H > S+ 0 0 57 -4,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.946 115.1 49.1 -65.4 -51.6 29.0 33.1 3.5 74 74 A E H > S+ 0 0 115 -4,-0.3 4,-1.8 1,-0.2 -2,-0.2 0.894 110.2 53.2 -57.4 -40.9 30.7 35.4 6.1 75 75 A V H X S+ 0 0 9 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.894 109.3 48.2 -63.7 -37.8 32.0 32.2 7.9 76 76 A A H X S+ 0 0 0 -4,-1.7 4,-3.1 -5,-0.2 -1,-0.2 0.894 109.7 52.6 -68.0 -38.3 33.6 30.9 4.7 77 77 A Q H < S+ 0 0 100 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.843 113.1 45.0 -64.4 -34.8 35.2 34.4 4.0 78 78 A Q H < S+ 0 0 88 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.903 118.6 42.2 -74.1 -42.8 36.7 34.3 7.5 79 79 A A H >X S+ 0 0 0 -4,-2.5 3,-2.5 1,-0.2 4,-1.0 0.881 96.8 77.3 -71.3 -43.1 37.9 30.6 7.2 80 80 A G G >< S+ 0 0 0 -4,-3.1 3,-0.8 1,-0.3 -1,-0.2 0.795 93.7 46.9 -39.6 -56.5 39.2 30.8 3.6 81 81 A P G 34 S+ 0 0 57 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.554 114.9 47.6 -70.4 -6.3 42.5 32.6 4.3 82 82 A H G <4 S+ 0 0 89 -3,-2.5 -2,-0.2 -4,-0.2 -3,-0.1 0.522 81.9 117.1-108.7 -11.8 43.4 30.3 7.3 83 83 A L << - 0 0 3 -4,-1.0 -25,-0.2 -3,-0.8 -22,-0.1 -0.285 65.2-122.0 -60.2 138.8 42.7 26.9 5.6 84 84 A C > - 0 0 49 -27,-0.6 3,-1.5 -24,-0.6 -1,-0.1 -0.262 43.6 -74.5 -74.8 169.1 45.6 24.6 5.2 85 85 A E T 3 S+ 0 0 134 1,-0.3 -1,-0.1 29,-0.1 29,-0.0 -0.431 119.6 10.5 -67.0 137.3 46.8 23.3 1.8 86 86 A G T 3 S+ 0 0 29 1,-0.2 -1,-0.3 -3,-0.1 28,-0.1 0.630 92.2 163.9 66.5 18.0 44.4 20.6 0.4 87 87 A A < - 0 0 0 -3,-1.5 28,-2.7 1,-0.1 2,-0.5 -0.171 35.7-132.6 -58.9 158.2 41.8 21.3 3.1 88 88 A L E -de 62 115A 1 -27,-2.1 -25,-2.8 26,-0.2 2,-0.6 -0.984 18.6-165.7-115.2 121.5 38.3 20.0 2.7 89 89 A Y E -de 63 116A 0 26,-3.0 28,-2.5 -2,-0.5 2,-0.6 -0.945 4.6-170.7-110.8 118.0 35.7 22.6 3.5 90 90 A A E -de 64 117A 0 -27,-3.3 -25,-3.3 -2,-0.6 2,-0.7 -0.949 7.8-160.0-113.5 114.1 32.2 21.2 3.9 91 91 A D E +de 65 118A 0 26,-2.5 28,-2.2 -2,-0.6 -25,-0.1 -0.854 15.3 172.4 -94.8 116.1 29.2 23.6 4.2 92 92 A F + 0 0 13 -27,-2.7 29,-0.4 -2,-0.7 -26,-0.1 0.314 37.3 126.7 -99.4 3.5 26.2 21.9 5.8 93 93 A T - 0 0 6 -28,-0.4 2,-0.2 1,-0.1 -25,-0.1 -0.203 69.0-123.6 -68.0 161.2 24.1 25.1 6.1 94 94 A S + 0 0 28 -27,-0.3 -1,-0.1 26,-0.1 -25,-0.1 -0.120 65.1 136.8 -92.6 34.3 20.5 25.5 4.7 95 95 A C - 0 0 5 -2,-0.2 -25,-0.1 1,-0.1 -26,-0.0 -0.222 61.3 -84.4 -73.9 169.9 21.7 28.5 2.6 96 96 A S > - 0 0 23 -27,-0.1 4,-2.4 1,-0.1 3,-0.2 -0.304 36.1-106.9 -73.2 162.7 20.4 28.9 -1.1 97 97 A P H > S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.905 121.8 53.8 -54.0 -44.3 22.1 27.2 -4.1 98 98 A A H > S+ 0 0 44 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.884 110.1 47.6 -60.9 -36.1 23.5 30.6 -5.2 99 99 A V H > S+ 0 0 42 -3,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.879 107.7 54.5 -73.5 -37.1 25.1 31.0 -1.8 100 100 A K H X S+ 0 0 2 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.920 112.3 45.9 -58.8 -41.8 26.5 27.4 -1.8 101 101 A R H X S+ 0 0 81 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.895 111.2 51.0 -67.2 -41.6 28.2 28.3 -5.1 102 102 A A H X S+ 0 0 36 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.904 109.6 51.3 -61.3 -40.4 29.4 31.7 -3.8 103 103 A I H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.924 107.5 51.7 -61.5 -46.5 31.0 29.8 -0.8 104 104 A G H X S+ 0 0 12 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.890 109.7 51.2 -56.7 -39.4 32.8 27.3 -3.1 105 105 A D H X S+ 0 0 115 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.840 107.2 52.6 -66.0 -36.0 34.2 30.4 -4.9 106 106 A V H X S+ 0 0 20 -4,-1.8 4,-2.2 2,-0.2 5,-0.2 0.938 111.8 45.8 -64.4 -47.5 35.4 32.0 -1.6 107 107 A I H X S+ 0 0 2 -4,-2.4 4,-2.8 1,-0.2 7,-0.3 0.911 113.4 50.4 -60.9 -42.7 37.3 28.7 -0.7 108 108 A S H < S+ 0 0 68 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.834 111.0 48.0 -62.7 -39.9 38.7 28.5 -4.3 109 109 A R H < S+ 0 0 206 -4,-2.0 -2,-0.2 1,-0.1 -1,-0.2 0.930 120.5 35.9 -69.2 -46.5 40.0 32.1 -4.2 110 110 A H H < S+ 0 0 56 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.853 135.2 17.6 -76.4 -41.3 41.7 31.9 -0.8 111 111 A R >< - 0 0 54 -4,-2.8 3,-1.9 -5,-0.2 -1,-0.2 -0.731 64.6-178.1-133.7 82.6 43.0 28.3 -0.9 112 112 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.791 84.1 55.9 -54.9 -29.2 43.1 27.0 -4.5 113 113 A S T 3 S+ 0 0 53 2,-0.1 -5,-0.1 -5,-0.0 -28,-0.1 0.634 90.8 99.3 -74.4 -18.3 44.3 23.5 -3.4 114 114 A A < 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124 124 A A - 0 0 48 -2,-0.3 4,-0.3 1,-0.1 -2,-0.1 -0.172 46.4-140.7 -53.0 142.4 16.2 16.7 11.0 125 125 A V S >> S+ 0 0 14 1,-0.2 3,-2.5 2,-0.1 4,-2.1 0.935 83.3 81.1 -71.9 -49.9 19.5 15.5 12.6 126 126 A K T 34 S+ 0 0 135 1,-0.3 -1,-0.2 2,-0.2 -2,-0.0 0.690 91.3 46.4 -30.9 -54.1 18.2 14.4 16.0 127 127 A P T 34 S+ 0 0 82 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.766 127.9 27.0 -68.5 -20.0 16.8 10.9 15.1 128 128 A H T X4 S- 0 0 78 -3,-2.5 3,-1.8 -4,-0.3 -2,-0.2 0.621 78.7-170.1-113.1 -23.4 20.0 10.0 13.1 129 129 A G G >< S- 0 0 12 -4,-2.1 3,-1.4 1,-0.3 -114,-0.3 -0.382 80.6 -3.9 61.9-128.8 23.0 11.9 14.6 130 130 A H G 3 S+ 0 0 28 -116,-0.6 24,-0.4 1,-0.3 -1,-0.3 0.638 132.8 65.7 -67.0 -15.6 26.1 11.4 12.3 131 131 A R G < + 0 0 103 -3,-1.8 -1,-0.3 22,-0.2 -2,-0.2 0.228 67.7 134.7 -93.1 14.3 24.0 9.0 10.1 132 132 A V S < S- 0 0 2 -3,-1.4 22,-0.5 1,-0.1 -7,-0.1 -0.400 71.3 -98.3 -62.0 133.6 21.5 11.7 8.9 133 133 A P E - g 0 154A 47 0, 0.0 -11,-2.2 0, 0.0 -10,-0.4 -0.376 47.3-168.4 -59.4 130.5 21.1 11.3 5.1 134 134 A L E -Fg 121 155A 8 20,-2.3 22,-2.3 -13,-0.2 2,-0.4 -0.963 14.5-164.4-120.9 145.0 23.3 13.8 3.3 135 135 A V E -Fg 120 156A 7 -15,-1.9 -15,-3.3 -2,-0.4 2,-0.4 -0.981 22.0-174.9-125.6 133.3 23.3 14.7 -0.4 136 136 A V E +Fg 119 157A 0 20,-2.4 22,-3.0 -2,-0.4 2,-0.2 -0.986 18.3 171.8-139.3 144.9 26.4 16.5 -1.6 137 137 A D E +F 118 0A 2 -19,-1.5 -19,-3.0 -2,-0.4 3,-0.2 -0.757 34.5 87.9-135.1-175.2 27.9 18.3 -4.7 138 138 A G S > S- 0 0 19 22,-0.4 3,-1.9 20,-0.2 4,-0.3 -0.253 90.4 -69.9 102.9 159.9 31.0 20.4 -5.3 139 139 A D T 3 S+ 0 0 116 1,-0.3 4,-0.2 2,-0.1 3,-0.2 0.696 133.9 50.5 -66.4 -15.5 34.5 19.3 -6.3 140 140 A G T 3> S+ 0 0 0 -24,-3.2 4,-2.6 -3,-0.2 -1,-0.3 0.321 81.0 100.5 -99.3 6.9 35.1 17.8 -2.8 141 141 A A H <> S+ 0 0 3 -3,-1.9 4,-2.7 -25,-0.5 5,-0.1 0.911 83.5 45.1 -58.7 -50.0 31.8 15.7 -2.8 142 142 A R H > S+ 0 0 168 -4,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.907 115.5 48.5 -61.0 -41.0 33.4 12.3 -3.7 143 143 A R H > S+ 0 0 79 -4,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.878 111.3 49.2 -65.1 -44.5 36.2 13.0 -1.1 144 144 A F H X S+ 0 0 1 -4,-2.6 4,-2.3 2,-0.2 5,-0.3 0.916 113.8 47.7 -60.9 -45.4 33.7 13.9 1.6 145 145 A Q H X S+ 0 0 60 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.932 113.3 45.8 -62.0 -50.9 31.8 10.7 0.7 146 146 A A H X S+ 0 0 66 -4,-3.0 4,-0.6 1,-0.2 -2,-0.2 0.947 117.1 46.1 -61.0 -42.7 34.9 8.4 0.7 147 147 A A H < S+ 0 0 22 -4,-2.7 3,-0.2 1,-0.2 4,-0.2 0.868 119.9 35.2 -66.4 -43.9 36.1 10.0 4.0 148 148 A F H ><>S+ 0 0 0 -4,-2.3 5,-1.9 1,-0.2 3,-1.2 0.702 100.1 72.1 -94.9 -17.0 32.9 9.9 6.0 149 149 A T H ><5S+ 0 0 73 -4,-2.2 3,-1.7 -5,-0.3 -1,-0.2 0.807 90.3 68.5 -58.3 -29.7 31.3 6.7 4.8 150 150 A L T 3<5S+ 0 0 145 -4,-0.6 -1,-0.2 1,-0.3 -2,-0.2 0.809 100.2 47.0 -58.5 -28.9 34.2 5.1 6.9 151 151 A Y T < 5S- 0 0 38 -3,-1.2 -1,-0.3 -4,-0.2 -2,-0.2 0.233 128.7 -96.6 -96.9 8.6 32.3 6.5 10.0 152 152 A G T < 5S+ 0 0 21 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.654 70.1 156.9 82.8 20.0 28.9 5.2 8.9 153 153 A C < - 0 0 14 -5,-1.9 2,-0.7 -8,-0.1 -1,-0.2 -0.401 42.1-130.8 -73.4 152.1 27.7 8.5 7.4 154 154 A R E +g 133 0A 109 -22,-0.5 -20,-2.3 -24,-0.4 2,-0.4 -0.936 39.9 167.9-106.6 105.1 25.0 8.1 4.7 155 155 A I E -g 134 0A 19 -2,-0.7 2,-0.4 -22,-0.2 -20,-0.2 -0.982 21.5-172.3-132.6 130.5 26.2 10.2 1.8 156 156 A E E -g 135 0A 108 -22,-2.3 -20,-2.4 -2,-0.4 2,-0.5 -0.926 18.7-141.0-114.8 139.5 25.0 10.5 -1.7 157 157 A V E -g 136 0A 33 -2,-0.4 2,-0.5 -22,-0.2 -20,-0.2 -0.892 10.3-145.6-103.3 130.6 26.9 12.4 -4.3 158 158 A L - 0 0 56 -22,-3.0 2,-1.1 -2,-0.5 -20,-0.2 -0.795 7.6-144.1 -97.3 126.4 24.9 14.5 -6.8 159 159 A D + 0 0 142 -2,-0.5 2,-0.2 -22,-0.1 -22,-0.1 -0.497 65.5 71.2 -91.1 65.2 26.5 14.6 -10.2 160 160 A G S S- 0 0 56 -2,-1.1 -22,-0.4 1,-0.1 3,-0.1 -0.689 89.6 -33.6-147.6-158.0 25.6 18.2 -11.3 161 161 A E S > S- 0 0 142 -2,-0.2 3,-1.6 1,-0.1 -1,-0.1 -0.382 73.6 -91.1 -69.3 147.3 26.3 21.9 -10.7 162 162 A V T 3 S+ 0 0 38 1,-0.2 -61,-0.2 2,-0.1 -1,-0.1 -0.314 114.8 41.2 -56.1 139.4 27.1 23.1 -7.1 163 163 A G T 3> S+ 0 0 1 -45,-0.2 4,-2.2 -63,-0.1 -1,-0.2 0.207 81.7 107.5 103.1 -14.0 23.9 24.1 -5.2 164 164 A G H <> S+ 0 0 27 -3,-1.6 4,-2.5 2,-0.2 5,-0.2 0.918 79.3 48.5 -61.7 -47.9 21.9 21.1 -6.6 165 165 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.906 110.8 52.9 -57.5 -46.1 21.8 19.2 -3.3 166 166 A A H > S+ 0 0 4 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.922 111.2 46.0 -56.1 -45.0 20.7 22.5 -1.6 167 167 A L H X S+ 0 0 56 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.924 110.3 52.1 -68.1 -39.6 17.8 22.9 -4.1 168 168 A L H X S+ 0 0 73 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.930 111.7 48.8 -59.3 -46.3 16.7 19.2 -3.7 169 169 A K H X S+ 0 0 36 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.945 113.2 45.6 -58.5 -51.9 16.6 19.7 0.1 170 170 A X H X S+ 0 0 5 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.841 113.3 49.1 -64.4 -38.1 14.6 22.9 -0.1 171 171 A C H X S+ 0 0 55 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.874 110.8 50.4 -70.8 -34.5 12.1 21.5 -2.7 172 172 A R H X S+ 0 0 117 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.939 113.5 45.9 -63.8 -46.0 11.6 18.3 -0.5 173 173 A S H X>S+ 0 0 7 -4,-2.5 4,-2.7 1,-0.2 5,-0.6 0.858 106.4 59.5 -66.1 -34.4 11.0 20.6 2.5 174 174 A A H X5S+ 0 0 21 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.920 112.2 41.0 -58.2 -45.4 8.6 22.9 0.4 175 175 A V H X5S+ 0 0 89 -4,-1.8 4,-2.8 3,-0.2 -2,-0.2 0.963 119.6 42.3 -65.0 -53.2 6.4 19.7 -0.2 176 176 A L H X5S+ 0 0 53 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.941 123.2 36.1 -65.0 -49.1 6.6 18.3 3.4 177 177 A K H X5S+ 0 0 27 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.811 117.0 55.3 -72.2 -31.8 6.2 21.5 5.3 178 178 A G H X< S+ 0 0 60 -4,-1.8 3,-1.4 1,-0.2 4,-0.3 0.910 110.0 49.8 -61.1 -44.8 -11.5 25.1 8.8 190 190 A A H ><>S+ 0 0 14 -4,-2.0 5,-2.3 1,-0.3 3,-1.9 0.900 104.5 60.2 -61.1 -38.6 -13.3 21.7 8.6 191 191 A E H ><5S+ 0 0 18 -4,-2.1 3,-1.1 1,-0.3 -1,-0.3 0.575 79.9 82.8 -70.2 -10.8 -13.3 21.6 12.5 192 192 A K T <<5S+ 0 0 140 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.798 112.4 24.0 -61.5 -23.6 -15.3 24.8 12.6 193 193 A X T < 5S- 0 0 165 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.064 121.4-103.7-125.9 24.3 -18.2 22.3 12.0 194 194 A G T < 5S+ 0 0 35 -3,-1.1 -3,-0.3 1,-0.1 3,-0.2 0.755 84.7 126.4 59.0 31.1 -16.4 19.2 13.5 195 195 A L >< + 0 0 80 -5,-2.3 4,-2.8 1,-0.1 5,-0.2 0.316 27.9 102.8 -99.8 3.8 -15.8 17.8 10.0 196 196 A A H > S+ 0 0 2 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.923 85.9 48.8 -55.3 -43.2 -12.0 17.2 10.0 197 197 A D H > S+ 0 0 87 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.911 112.5 48.1 -62.8 -40.2 -12.5 13.4 10.4 198 198 A R H > S+ 0 0 150 2,-0.2 4,-2.5 -4,-0.2 -2,-0.2 0.880 110.2 51.5 -69.7 -37.9 -15.1 13.3 7.5 199 199 A V H X S+ 0 0 54 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.942 112.9 45.9 -62.0 -48.8 -12.7 15.3 5.2 200 200 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 13,-0.3 0.911 111.9 50.5 -61.5 -40.5 -9.9 12.8 6.0 201 201 A A H X S+ 0 0 47 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.926 111.0 51.6 -62.5 -39.8 -12.3 9.8 5.4 202 202 A S H X S+ 0 0 56 -4,-2.5 4,-1.5 2,-0.2 -2,-0.2 0.915 110.2 46.9 -65.4 -43.5 -13.3 11.5 2.1 203 203 A L H X S+ 0 0 55 -4,-2.4 4,-2.1 1,-0.2 3,-0.4 0.947 112.5 50.4 -62.5 -46.4 -9.7 11.8 1.0 204 204 A D H < S+ 0 0 44 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.824 109.1 51.1 -60.5 -38.7 -8.9 8.2 1.9 205 205 A A H < S+ 0 0 84 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.819 116.3 40.8 -71.3 -30.6 -12.0 6.8 -0.0 206 206 A S H < S+ 0 0 83 -4,-1.5 -2,-0.2 -3,-0.4 -1,-0.2 0.715 130.1 26.2 -85.9 -32.7 -10.9 8.7 -3.2 207 207 A F S ><>S+ 0 0 108 -4,-2.1 3,-1.3 -5,-0.1 5,-0.5 -0.532 70.6 157.5-128.3 57.9 -7.1 8.1 -3.0 208 208 A P G > 5S+ 0 0 73 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 0.839 70.9 60.1 -55.1 -35.9 -6.9 4.8 -1.0 209 209 A E G 3 5S+ 0 0 132 1,-0.2 -5,-0.1 2,-0.1 -2,-0.0 0.714 104.6 50.9 -61.8 -27.4 -3.4 3.9 -2.3 210 210 A H G < 5S- 0 0 111 -3,-1.3 -1,-0.2 -6,-0.1 5,-0.2 0.507 91.0-144.5 -94.3 -8.3 -1.9 7.2 -0.9 211 211 A H T <>5 + 0 0 104 -3,-1.0 4,-2.3 -4,-0.5 3,-0.2 0.817 30.1 170.7 44.6 47.9 -3.2 6.9 2.8 212 212 A L H > S+ 0 0 77 -13,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.969 110.9 43.8 -62.0 -50.0 -5.7 10.4 6.4 214 214 A D H > S+ 0 0 90 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.915 114.4 50.7 -60.2 -42.3 -2.6 8.6 8.0 215 215 A L H X S+ 0 0 61 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.920 112.5 45.6 -62.5 -44.5 -0.3 11.1 6.3 216 216 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 5,-0.2 0.911 112.0 51.5 -65.4 -42.4 -2.3 14.2 7.6 217 217 A L H X S+ 0 0 24 -4,-2.7 4,-1.2 -5,-0.2 -1,-0.2 0.833 112.5 46.7 -64.1 -33.9 -2.5 12.7 11.1 218 218 A Y H X S+ 0 0 138 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.929 112.6 48.2 -71.1 -52.4 1.3 12.1 11.2 219 219 A L H X S+ 0 0 12 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.839 114.6 46.6 -56.8 -36.5 2.1 15.6 9.9 220 220 A V H X S+ 0 0 1 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.772 110.1 53.9 -74.5 -33.7 -0.3 17.2 12.5 221 221 A E H X S+ 0 0 113 -4,-1.2 4,-0.5 2,-0.2 -2,-0.2 0.942 110.5 46.1 -64.9 -50.1 1.2 15.0 15.3 222 222 A R H >X S+ 0 0 56 -4,-2.5 3,-1.5 1,-0.2 4,-0.9 0.918 111.4 52.8 -59.8 -43.4 4.7 16.3 14.4 223 223 A N H 3X S+ 0 0 0 -4,-1.8 4,-0.5 1,-0.3 -1,-0.2 0.909 101.4 58.3 -55.4 -48.9 3.3 19.8 14.3 224 224 A L H 3< S+ 0 0 44 -4,-2.3 -1,-0.3 2,-0.1 -2,-0.2 0.643 122.1 29.4 -57.8 -12.4 1.8 19.3 17.8 225 225 A E H << S+ 0 0 135 -3,-1.5 2,-1.8 -4,-0.5 3,-0.3 0.711 131.0 24.5-106.0 -94.7 5.5 18.6 18.8 226 226 A H H X S+ 0 0 61 -4,-0.9 4,-1.2 1,-0.2 -2,-0.1 -0.297 74.0 143.0 -75.5 52.2 8.2 20.5 16.6 227 227 A A H X + 0 0 7 -2,-1.8 4,-1.5 -4,-0.5 -1,-0.2 0.887 65.4 52.0 -58.6 -44.5 5.9 23.4 15.5 228 228 A D H > S+ 0 0 122 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.828 106.3 46.9 -64.1 -50.0 8.7 26.1 15.6 229 229 A R H > S+ 0 0 49 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.840 110.5 53.9 -67.8 -36.5 11.5 24.6 13.5 230 230 A R H X S+ 0 0 6 -4,-1.2 4,-1.9 2,-0.2 -2,-0.2 0.907 107.7 49.9 -67.8 -37.5 9.2 23.6 10.7 231 231 A A H >X S+ 0 0 7 -4,-1.5 4,-1.6 1,-0.2 3,-0.5 0.989 112.7 47.3 -62.1 -53.1 7.8 27.2 10.4 232 232 A H H 3X S+ 0 0 110 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.844 110.0 54.1 -49.0 -45.6 11.4 28.6 10.3 233 233 A E H 3X S+ 0 0 63 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.893 105.0 52.3 -64.0 -36.8 12.4 26.0 7.6 234 234 A L H <>S+ 0 0 26 -4,-2.6 5,-2.5 1,-0.2 3,-0.6 0.935 111.5 47.6 -58.4 -50.0 12.5 29.3 -4.3 242 242 A C H ><5S+ 0 0 79 -4,-2.4 3,-1.8 1,-0.2 -2,-0.2 0.927 107.3 57.0 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