==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 29-SEP-06 2J6I . COMPND 2 MOLECULE: FORMATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CANDIDA BOIDINII; . AUTHOR K.SCHIRWITZ,A.SCHMIDT,V.S.LAMZIN . 1410 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 52572.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1032 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 225 16.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 1.7 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 118 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 185 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 367 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 1.8 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 8 11 13 7 0 4 8 0 0 0 0 0 4 0 0 3 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 12 0 12 19 9 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 . 4 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 4 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 1 A A 0 0 52 0, 0.0 39,-2.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 144.1 15.2 -10.6 -17.4 2 2 A K E -a 40 0A 19 58,-0.3 60,-2.4 37,-0.2 61,-1.8 -0.871 360.0-170.0 -99.7 126.2 11.9 -11.8 -16.0 3 3 A I E -ab 41 63A 0 37,-3.1 39,-3.1 -2,-0.5 2,-0.6 -0.953 10.0-157.9-119.7 128.2 11.8 -11.9 -12.2 4 4 A V E -ab 42 64A 0 59,-2.5 61,-3.2 -2,-0.4 2,-0.6 -0.957 10.4-167.8-108.8 117.1 9.0 -13.5 -10.3 5 5 A L E -ab 43 65A 0 37,-3.3 39,-2.5 -2,-0.6 2,-0.6 -0.938 1.4-164.3-108.7 117.8 8.8 -12.2 -6.7 6 6 A V E +a 44 0A 0 59,-2.9 2,-0.3 -2,-0.6 66,-0.2 -0.912 27.3 139.0-111.4 117.4 6.5 -14.2 -4.4 7 7 A L - 0 0 2 37,-1.7 16,-0.2 -2,-0.6 2,-0.1 -0.880 51.8 -90.5-144.4 169.0 5.6 -12.5 -1.1 8 8 A Y B -f 23 0B 23 14,-0.6 16,-2.5 -2,-0.3 2,-0.6 -0.512 40.2-108.9 -83.8 159.6 2.4 -12.1 1.0 9 9 A D - 0 0 91 14,-0.2 1206,-0.1 15,-0.2 -1,-0.1 -0.799 26.1-168.5 -82.4 123.4 -0.1 -9.3 0.5 10 10 A A > - 0 0 3 -2,-0.6 3,-1.7 1,-0.2 4,-0.2 0.481 18.7-167.7 -90.3 -5.0 0.2 -7.0 3.5 11 11 A G T >> - 0 0 40 1,-0.3 3,-1.4 2,-0.2 4,-0.7 -0.189 68.7 -5.7 55.5-139.8 -3.0 -5.0 2.6 12 12 A K H 3> S+ 0 0 133 1,-0.3 4,-1.6 2,-0.2 3,-0.3 0.738 128.0 71.6 -56.3 -26.0 -3.4 -1.8 4.5 13 13 A H H <> S+ 0 0 10 -3,-1.7 4,-1.3 1,-0.3 -1,-0.3 0.830 92.6 54.4 -64.3 -32.7 -0.3 -2.7 6.6 14 14 A A H <4 S+ 0 0 5 -3,-1.4 -1,-0.3 -4,-0.2 6,-0.2 0.836 108.2 50.7 -66.1 -34.6 1.9 -2.0 3.6 15 15 A A H < S+ 0 0 29 -4,-0.7 -2,-0.2 -3,-0.3 3,-0.2 0.828 109.2 51.1 -70.8 -34.7 0.3 1.5 3.4 16 16 A D H < S+ 0 0 67 -4,-1.6 2,-0.4 1,-0.2 -1,-0.2 0.772 118.5 35.1 -70.0 -31.9 0.9 2.1 7.1 17 17 A E >< - 0 0 21 -4,-1.3 3,-1.8 -5,-0.1 -1,-0.2 -0.866 55.1-173.0-137.4 101.2 4.6 1.2 7.0 18 18 A E T 3 S+ 0 0 109 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.778 88.8 63.7 -62.7 -27.2 6.9 2.0 4.0 19 19 A K T 3 S+ 0 0 70 1,-0.2 2,-2.0 1200,-0.1 -1,-0.3 0.404 71.8 101.6 -77.1 -0.0 9.7 -0.0 5.6 20 20 A L X + 0 0 0 -3,-1.8 3,-0.5 -6,-0.2 6,-0.3 -0.515 46.0 160.9 -81.4 74.1 7.6 -3.2 5.4 21 21 A Y T 3 + 0 0 69 -2,-2.0 7,-2.7 1,-0.2 2,-0.8 0.779 49.6 78.7 -68.7 -28.0 9.6 -4.3 2.3 22 22 A G T 3 S+ 0 0 11 -3,-0.2 -14,-0.6 5,-0.2 2,-0.3 -0.027 78.4 80.9 -84.6 35.4 8.7 -8.0 2.4 23 23 A C B <> S-f 8 0B 0 -2,-0.8 4,-2.0 -3,-0.5 5,-0.5 -0.839 87.0-107.3-131.4 166.4 5.2 -7.8 0.9 24 24 A T T 4 S+ 0 0 14 -16,-2.5 -15,-0.2 -2,-0.3 19,-0.1 0.773 115.7 58.7 -64.4 -25.7 3.7 -7.6 -2.6 25 25 A E T 4 S+ 0 0 29 -17,-0.3 -1,-0.2 1,-0.2 -16,-0.1 0.906 116.2 32.0 -72.9 -40.1 2.7 -4.0 -2.1 26 26 A N T >4 S- 0 0 45 -6,-0.3 3,-2.4 -3,-0.2 5,-0.3 0.576 89.3-150.4 -99.4 -13.3 6.3 -2.8 -1.4 27 27 A K G >< - 0 0 41 -4,-2.0 3,-2.3 1,-0.3 4,-0.3 0.740 61.8 -68.1 57.6 38.0 8.2 -5.3 -3.6 28 28 A L G 3 S- 0 0 7 -7,-2.7 -1,-0.3 -5,-0.5 300,-0.1 0.586 80.4 -81.4 57.7 12.7 11.4 -5.4 -1.4 29 29 A G G < S+ 0 0 52 -3,-2.4 -1,-0.3 -8,-0.3 4,-0.3 0.614 114.8 106.9 70.2 13.0 12.0 -1.8 -2.5 30 30 A I <> + 0 0 0 -3,-2.3 4,-2.6 -4,-0.1 5,-0.2 0.431 41.2 95.9-102.2 -3.2 13.4 -3.2 -5.7 31 31 A A H > S+ 0 0 21 -5,-0.3 4,-2.8 -4,-0.3 5,-0.2 0.939 89.0 40.3 -57.5 -53.1 10.7 -2.4 -8.2 32 32 A N H > S+ 0 0 71 1,-0.2 4,-3.4 2,-0.2 5,-0.2 0.908 114.7 53.6 -64.7 -40.2 12.1 0.9 -9.6 33 33 A W H > S+ 0 0 69 -4,-0.3 4,-1.1 2,-0.2 -1,-0.2 0.917 112.4 44.1 -56.7 -48.4 15.7 -0.4 -9.6 34 34 A L H <>S+ 0 0 0 -4,-2.6 5,-2.4 2,-0.2 3,-0.4 0.929 114.4 49.7 -63.9 -47.2 14.6 -3.4 -11.7 35 35 A K H ><5S+ 0 0 103 -4,-2.8 3,-2.3 -5,-0.2 -2,-0.2 0.942 108.4 52.3 -55.1 -51.2 12.4 -1.2 -14.0 36 36 A D H 3<5S+ 0 0 137 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.766 108.6 52.7 -59.7 -26.7 15.3 1.2 -14.6 37 37 A Q T 3<5S- 0 0 68 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.408 120.7-108.9 -86.6 -2.8 17.5 -1.8 -15.5 38 38 A G T < 5S+ 0 0 50 -3,-2.3 -3,-0.2 1,-0.3 2,-0.2 0.564 71.1 140.6 88.9 8.1 15.0 -3.0 -18.1 39 39 A H < - 0 0 26 -5,-2.4 2,-0.6 -6,-0.2 -1,-0.3 -0.494 50.4-127.8 -87.7 157.2 13.9 -6.0 -16.1 40 40 A E E -a 2 0A 61 -39,-2.9 -37,-3.1 -2,-0.2 2,-0.6 -0.931 22.9-162.7-106.3 119.2 10.4 -7.3 -15.9 41 41 A L E -a 3 0A 38 -2,-0.6 2,-0.6 -39,-0.2 -37,-0.2 -0.919 9.1-171.1-109.0 118.6 9.1 -7.9 -12.4 42 42 A I E -a 4 0A 30 -39,-3.1 -37,-3.3 -2,-0.6 2,-0.5 -0.947 11.2-171.1-101.1 114.9 6.1 -10.0 -11.6 43 43 A T E +a 5 0A 34 -2,-0.6 2,-0.3 -39,-0.2 -37,-0.2 -0.936 18.1 150.7-108.8 132.6 5.1 -9.7 -8.0 44 44 A T E -a 6 0A 14 -39,-2.5 -37,-1.7 -2,-0.5 -2,-0.0 -0.997 45.9-159.2-156.8 152.5 2.4 -12.0 -6.6 45 45 A S S S+ 0 0 28 -2,-0.3 2,-1.3 -39,-0.2 3,-0.1 0.402 71.2 106.0-104.4 -6.3 1.2 -13.8 -3.5 46 46 A D + 0 0 61 1,-0.2 8,-2.0 -38,-0.1 9,-0.2 -0.624 34.4 138.6 -79.9 93.7 -0.7 -16.3 -5.7 47 47 A K + 0 0 20 -2,-1.3 2,-0.4 6,-0.1 26,-0.3 0.434 41.4 81.2-122.6 -4.5 1.5 -19.3 -5.2 48 48 A E S S+ 0 0 101 -3,-0.1 5,-0.1 24,-0.1 3,-0.1 -0.907 74.4 28.9-116.0 138.1 -0.9 -22.3 -4.9 49 49 A G S > S- 0 0 37 -2,-0.4 3,-2.2 1,-0.1 6,-0.3 0.224 85.2 -91.8 93.6 145.3 -2.7 -24.3 -7.5 50 50 A G T 3 S+ 0 0 73 1,-0.3 -1,-0.1 5,-0.1 -2,-0.0 0.736 125.2 58.8 -60.5 -25.4 -1.8 -25.0 -11.2 51 51 A N T 3 S+ 0 0 121 -3,-0.1 -1,-0.3 4,-0.1 -2,-0.1 0.384 83.7 128.7 -79.2 -2.2 -3.7 -21.9 -12.2 52 52 A S S <> S- 0 0 0 -3,-2.2 4,-2.2 1,-0.1 5,-0.2 -0.110 71.5-121.9 -66.1 154.6 -1.6 -19.6 -10.0 53 53 A V H > S+ 0 0 38 1,-0.2 4,-1.4 2,-0.2 5,-0.2 0.888 116.0 57.8 -60.0 -34.6 0.2 -16.4 -11.1 54 54 A L H >> S+ 0 0 0 -8,-2.0 4,-1.5 1,-0.2 3,-0.5 0.953 109.3 41.8 -58.6 -51.6 3.4 -18.2 -10.0 55 55 A D H 34 S+ 0 0 33 -6,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.766 107.3 62.2 -68.3 -28.9 2.8 -21.1 -12.3 56 56 A Q H 3< S+ 0 0 113 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.859 115.5 32.5 -60.8 -34.4 1.7 -18.8 -15.2 57 57 A H H X< S+ 0 0 38 -4,-1.4 3,-1.2 -3,-0.5 4,-0.4 0.596 93.7 90.1-103.4 -15.4 5.2 -17.2 -15.1 58 58 A I G >< S+ 0 0 2 -4,-1.5 3,-1.5 1,-0.2 26,-0.4 0.868 76.9 65.3 -49.1 -47.6 7.4 -20.1 -14.1 59 59 A P G 3 S+ 0 0 61 0, 0.0 25,-0.5 0, 0.0 24,-0.4 0.762 118.2 23.2 -55.2 -29.0 8.1 -21.3 -17.8 60 60 A D G < S+ 0 0 71 -3,-1.2 2,-0.4 23,-0.1 -58,-0.3 0.158 88.2 124.8-126.6 24.5 9.9 -18.1 -18.7 61 61 A A < - 0 0 0 -3,-1.5 23,-0.2 -4,-0.4 -58,-0.2 -0.702 36.8-170.4 -78.8 128.0 11.1 -16.7 -15.3 62 62 A D S S+ 0 0 16 -60,-2.4 24,-2.8 -2,-0.4 25,-1.5 0.769 77.4 21.2 -80.5 -33.4 14.9 -16.2 -15.3 63 63 A I E -bc 3 87A 0 -61,-1.8 -59,-2.5 23,-0.2 2,-0.4 -0.990 64.0-163.1-138.3 138.5 14.9 -15.5 -11.5 64 64 A I E -bc 4 88A 1 23,-1.9 25,-2.6 -2,-0.3 2,-0.5 -0.999 7.6-161.0-123.3 129.6 12.5 -16.4 -8.8 65 65 A I E +bc 5 89A 0 -61,-3.2 -59,-2.9 -2,-0.4 2,-0.2 -0.943 17.1 176.7-110.1 132.7 12.6 -14.6 -5.4 66 66 A T E - c 0 90A 0 23,-2.9 25,-2.8 -2,-0.5 -59,-0.1 -0.752 18.6-145.6-128.9 169.2 10.9 -16.3 -2.4 67 67 A T > - 0 0 9 3,-0.3 3,-1.6 -2,-0.2 5,-0.1 -0.998 20.1-135.5-138.6 140.8 10.5 -15.7 1.3 68 68 A P T 3 S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 24,-0.1 0.694 105.8 66.1 -61.4 -19.3 10.2 -18.2 4.2 69 69 A F T 3 S+ 0 0 28 1,-0.3 1145,-0.1 245,-0.1 -62,-0.1 0.497 125.1 8.4 -85.8 -1.6 7.3 -16.1 5.4 70 70 A H S < S- 0 0 47 -3,-1.6 -3,-0.3 -64,-0.1 -1,-0.3 -0.263 93.8-157.5-167.0 65.0 5.1 -17.0 2.4 71 71 A P - 0 0 28 0, 0.0 2,-0.5 0, 0.0 -64,-0.1 -0.301 10.7-146.3 -72.1 123.5 7.2 -19.7 0.7 72 72 A A - 0 0 0 -66,-0.2 2,-1.0 -2,-0.1 -24,-0.1 -0.746 27.4-125.0 -75.7 126.1 6.7 -20.5 -2.9 73 73 A Y - 0 0 94 -2,-0.5 2,-1.7 -26,-0.3 25,-0.2 -0.640 19.6-162.3 -80.7 104.3 7.3 -24.2 -3.2 74 74 A I B +g 98 0C 1 23,-2.3 25,-2.8 -2,-1.0 -1,-0.1 -0.651 27.7 177.1 -88.6 82.2 9.9 -24.6 -5.9 75 75 A T > - 0 0 47 -2,-1.7 4,-3.2 23,-0.2 5,-0.2 -0.299 46.8-102.6 -81.8 166.7 9.2 -28.2 -6.5 76 76 A K H > S+ 0 0 79 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.931 124.4 53.5 -48.8 -49.9 10.7 -30.7 -9.0 77 77 A E H > S+ 0 0 105 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.903 112.5 42.6 -57.6 -43.4 7.6 -30.3 -11.0 78 78 A R H > S+ 0 0 27 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.900 112.3 53.5 -71.5 -39.4 8.0 -26.5 -11.1 79 79 A I H < S+ 0 0 2 -4,-3.2 3,-0.4 1,-0.2 -2,-0.2 0.910 107.0 52.6 -59.8 -44.7 11.7 -26.7 -11.7 80 80 A D H < S+ 0 0 47 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.844 112.4 44.7 -60.0 -37.1 11.1 -28.9 -14.7 81 81 A K H < S+ 0 0 130 -4,-1.3 2,-1.9 -5,-0.2 -1,-0.2 0.671 92.3 87.3 -80.2 -17.8 8.7 -26.4 -16.2 82 82 A A >< + 0 0 8 -4,-1.3 3,-1.0 -3,-0.4 -1,-0.2 -0.534 53.0 168.0 -86.5 76.3 11.0 -23.5 -15.4 83 83 A K T 3 S+ 0 0 178 -2,-1.9 -1,-0.2 -24,-0.4 -23,-0.1 0.704 75.1 38.9 -67.3 -22.4 12.9 -23.7 -18.7 84 84 A K T 3 S+ 0 0 100 -25,-0.5 -1,-0.3 -26,-0.4 -24,-0.1 0.436 82.8 133.7-106.2 -0.7 14.7 -20.3 -18.3 85 85 A L < + 0 0 12 -3,-1.0 -23,-0.2 -6,-0.2 -22,-0.2 -0.268 12.1 152.0 -61.3 125.7 15.3 -20.5 -14.5 86 86 A K + 0 0 77 -24,-2.8 25,-2.5 1,-0.4 2,-0.4 0.611 61.7 28.9-123.5 -27.9 18.8 -19.5 -13.6 87 87 A L E -cd 63 111A 0 -25,-1.5 -23,-1.9 23,-0.2 2,-0.4 -0.994 50.7-168.7-146.9 131.4 18.6 -18.2 -10.0 88 88 A V E -cd 64 112A 0 23,-2.6 25,-2.3 -2,-0.4 2,-0.4 -0.993 18.4-166.6-118.0 127.6 16.4 -18.7 -7.0 89 89 A V E -cd 65 113A 0 -25,-2.6 -23,-2.9 -2,-0.4 2,-0.6 -0.900 16.7-152.1-113.7 142.3 16.7 -16.2 -4.2 90 90 A V E -cd 66 114A 0 23,-2.4 2,-2.1 -2,-0.4 25,-0.8 -0.975 12.1-150.1-109.1 115.4 15.5 -16.4 -0.6 91 91 A A S S+ 0 0 3 -25,-2.8 2,-0.3 -2,-0.6 232,-0.1 -0.591 85.4 9.0 -80.8 73.8 15.0 -12.8 0.6 92 92 A G S S- 0 0 0 -2,-2.1 23,-2.3 231,-0.2 2,-0.4 -0.972 108.0 -60.0 144.3-153.1 15.8 -14.0 4.0 93 93 A V S S+ 0 0 37 -2,-0.3 2,-0.1 21,-0.2 -2,-0.1 -0.994 83.7 69.4-138.4 130.1 17.1 -17.4 5.3 94 94 A G - 0 0 29 -2,-0.4 3,-0.1 -4,-0.1 22,-0.0 -0.079 38.6-171.6 127.4 127.0 15.6 -20.8 5.1 95 95 A S > + 0 0 17 -2,-0.1 3,-2.1 1,-0.1 5,-0.3 0.198 46.5 117.7-136.0 18.1 15.2 -22.9 2.0 96 96 A D T 3 S+ 0 0 107 1,-0.3 -1,-0.1 3,-0.1 4,-0.1 0.793 74.5 65.1 -61.5 -26.1 13.1 -26.0 2.7 97 97 A H T 3 S+ 0 0 16 -3,-0.1 -23,-2.3 2,-0.1 2,-0.5 0.475 92.8 75.1 -73.9 -4.7 10.5 -24.8 0.2 98 98 A I B < S-g 74 0C 6 -3,-2.1 2,-2.4 -25,-0.2 3,-0.3 -0.951 85.3-128.8-112.0 130.0 13.1 -25.2 -2.6 99 99 A D > + 0 0 58 -25,-2.8 4,-1.8 -2,-0.5 5,-0.1 -0.447 41.5 161.6 -77.5 76.5 14.0 -28.7 -3.9 100 100 A L H > S+ 0 0 26 -2,-2.4 4,-2.8 -5,-0.3 5,-0.3 0.879 71.1 58.6 -60.3 -39.9 17.8 -28.2 -3.5 101 101 A D H > S+ 0 0 90 -3,-0.3 4,-3.0 1,-0.2 5,-0.2 0.947 105.7 47.4 -59.0 -48.9 18.3 -32.0 -3.6 102 102 A Y H > S+ 0 0 42 2,-0.2 4,-2.0 1,-0.2 6,-0.3 0.892 112.5 49.3 -58.4 -43.9 16.6 -32.3 -7.0 103 103 A I H X>S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 5,-1.1 0.950 116.6 42.0 -62.3 -46.3 18.6 -29.4 -8.5 104 104 A N H <5S+ 0 0 56 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.866 113.8 50.5 -69.7 -39.1 21.9 -30.8 -7.2 105 105 A Q H <5S+ 0 0 151 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.859 115.7 42.0 -70.7 -35.5 21.2 -34.4 -8.1 106 106 A T H <5S- 0 0 70 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.801 104.3-129.1 -76.6 -32.4 20.2 -33.6 -11.7 107 107 A G T <5 + 0 0 52 -4,-1.8 -3,-0.2 -5,-0.2 -4,-0.1 0.646 42.3 172.1 83.4 18.4 23.0 -31.1 -12.1 108 108 A K < - 0 0 69 -5,-1.1 2,-2.0 -6,-0.3 -1,-0.2 -0.346 42.3-116.7 -58.0 140.8 20.7 -28.4 -13.4 109 109 A K + 0 0 151 242,-0.1 2,-0.4 -24,-0.1 241,-0.1 -0.538 67.9 132.0 -84.0 72.3 22.5 -25.1 -13.8 110 110 A I - 0 0 8 -2,-2.0 241,-2.1 -7,-0.1 2,-0.3 -0.997 44.6-148.5-130.0 124.9 20.5 -23.2 -11.2 111 111 A S E -d 87 0A 3 -25,-2.5 -23,-2.6 -2,-0.4 2,-0.4 -0.700 8.4-163.3 -89.1 146.6 22.0 -21.1 -8.4 112 112 A V E +dE 88 348A 0 236,-2.8 235,-2.8 -2,-0.3 236,-1.8 -0.984 14.5 174.1-133.1 120.0 20.2 -20.8 -5.1 113 113 A L E -dE 89 346A 0 -25,-2.3 -23,-2.4 -2,-0.4 2,-0.3 -0.921 10.4-175.6-127.3 150.9 21.1 -18.0 -2.8 114 114 A E E -d 90 0A 27 231,-2.1 2,-1.6 -2,-0.3 -21,-0.2 -0.905 40.9-101.3-138.5 167.2 19.9 -16.6 0.5 115 115 A V > - 0 0 4 -23,-2.3 3,-1.8 -25,-0.8 4,-0.3 -0.564 47.7-156.3 -92.8 75.7 20.8 -13.7 2.7 116 116 A T T 3 + 0 0 19 -2,-1.6 229,-0.1 1,-0.2 228,-0.1 -0.215 69.5 14.2 -58.6 135.5 22.8 -15.6 5.3 117 117 A G T 3 S+ 0 0 30 227,-0.1 4,-0.5 228,-0.0 -1,-0.2 0.209 95.4 103.3 90.8 -10.6 23.2 -14.0 8.7 118 118 A S S < S+ 0 0 6 -3,-1.8 4,-0.2 1,-0.2 204,-0.2 0.689 83.9 41.6 -78.3 -21.1 20.4 -11.5 8.2 119 119 A N S > S+ 0 0 22 -4,-0.3 4,-2.1 2,-0.1 5,-0.2 0.598 92.4 86.8 -94.0 -20.4 17.8 -13.4 10.3 120 120 A V H > S+ 0 0 2 1,-0.2 4,-2.6 -3,-0.2 5,-0.2 0.871 88.0 43.5 -64.4 -51.2 20.1 -14.5 13.2 121 121 A V H > S+ 0 0 11 -4,-0.5 4,-2.8 1,-0.2 -1,-0.2 0.909 112.7 55.0 -59.4 -42.5 19.9 -11.5 15.6 122 122 A S H > S+ 0 0 0 -4,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.922 112.9 40.3 -59.9 -46.9 16.2 -11.1 15.2 123 123 A V H X S+ 0 0 10 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.927 113.3 54.3 -69.5 -44.2 15.4 -14.7 16.1 124 124 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.900 109.6 48.3 -56.7 -42.1 18.0 -14.7 19.0 125 125 A E H X S+ 0 0 0 -4,-2.8 4,-3.0 2,-0.2 -1,-0.2 0.901 109.4 53.1 -60.7 -43.3 16.4 -11.7 20.5 126 126 A H H X S+ 0 0 0 -4,-1.7 4,-2.5 -5,-0.2 -2,-0.2 0.867 108.1 51.5 -63.1 -35.5 13.0 -13.3 20.2 127 127 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.966 111.7 44.1 -65.2 -53.3 14.3 -16.3 22.0 128 128 A V H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.930 114.8 51.2 -60.7 -42.2 15.7 -14.3 25.0 129 129 A M H X S+ 0 0 0 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.927 110.8 47.6 -56.2 -47.3 12.5 -12.2 25.0 130 130 A T H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.876 109.9 52.7 -66.5 -40.1 10.3 -15.3 25.1 131 131 A M H X S+ 0 0 0 -4,-2.7 4,-3.2 2,-0.2 5,-0.3 0.956 112.8 45.3 -53.9 -52.8 12.4 -16.9 27.9 132 132 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 6,-0.3 0.922 111.3 51.9 -60.4 -46.0 12.0 -13.7 29.9 133 133 A V H <>S+ 0 0 1 -4,-2.8 5,-2.2 -5,-0.2 6,-0.5 0.903 117.0 39.7 -56.0 -43.9 8.2 -13.5 29.2 134 134 A L H ><5S+ 0 0 9 -4,-2.3 3,-1.1 3,-0.2 -2,-0.2 0.963 117.5 45.0 -75.0 -52.2 7.7 -17.1 30.3 135 135 A V H 3<5S+ 0 0 0 -4,-3.2 25,-2.8 1,-0.3 -2,-0.2 0.887 118.7 43.6 -60.4 -41.9 10.1 -17.2 33.3 136 136 A R T 3<5S- 0 0 0 -4,-2.7 -1,-0.3 -5,-0.3 -2,-0.2 0.428 107.5-126.0 -86.3 1.6 8.8 -13.9 34.6 137 137 A N T <>5 + 0 0 9 -3,-1.1 4,-1.1 -4,-0.3 -3,-0.2 0.871 51.4 158.1 60.1 39.1 5.2 -14.7 34.0 138 138 A F H >< + 0 0 2 -5,-2.2 4,-3.0 -6,-0.3 5,-0.3 0.872 55.8 64.8 -61.8 -42.6 4.6 -11.5 31.9 139 139 A V H > S+ 0 0 25 -6,-0.5 4,-2.4 1,-0.2 -1,-0.2 0.937 106.8 37.7 -57.1 -55.5 1.6 -12.6 29.9 140 140 A P H > S+ 0 0 28 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.849 115.0 59.1 -66.2 -26.9 -1.0 -13.1 32.6 141 141 A A H X S+ 0 0 0 -4,-1.1 4,-1.5 2,-0.2 -2,-0.2 0.957 109.8 40.8 -60.0 -53.0 0.5 -10.0 34.4 142 142 A H H X S+ 0 0 6 -4,-3.0 4,-2.0 1,-0.2 5,-0.2 0.898 111.5 57.7 -62.2 -38.3 -0.2 -7.8 31.3 143 143 A E H X S+ 0 0 64 -4,-2.4 4,-1.8 -5,-0.3 6,-0.2 0.894 102.0 55.8 -61.7 -39.5 -3.6 -9.5 30.9 144 144 A Q H <>S+ 0 0 19 -4,-2.3 5,-2.9 1,-0.2 -1,-0.2 0.923 107.6 49.2 -54.8 -48.2 -4.6 -8.4 34.5 145 145 A I H ><5S+ 0 0 0 -4,-1.5 3,-1.3 1225,-0.2 -2,-0.2 0.925 113.5 42.8 -60.1 -49.7 -3.8 -4.8 33.6 146 146 A I H 3<5S+ 0 0 32 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.732 110.7 58.0 -73.4 -20.2 -5.9 -4.6 30.4 147 147 A N T 3<5S- 0 0 76 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.371 117.2-114.0 -87.1 1.9 -8.7 -6.6 32.1 148 148 A H T < 5S+ 0 0 57 -3,-1.3 -3,-0.2 1,-0.2 2,-0.1 0.709 76.2 126.5 70.5 25.2 -8.9 -3.9 34.8 149 149 A D < - 0 0 73 -5,-2.9 -1,-0.2 -6,-0.2 2,-0.1 -0.454 42.1-168.5-101.7 175.0 -7.7 -6.3 37.5 150 150 A W + 0 0 59 -2,-0.1 2,-0.2 -3,-0.1 -9,-0.0 -0.560 27.2 141.4-166.8 97.9 -4.9 -6.1 40.0 151 151 A E >> - 0 0 98 -2,-0.1 3,-1.0 1,-0.1 4,-0.6 -0.724 20.0-178.4-142.7 86.3 -4.0 -9.3 42.0 152 152 A V H >> S+ 0 0 12 1,-0.3 4,-3.2 -2,-0.2 3,-1.4 0.862 79.2 58.1 -60.3 -40.4 -0.2 -9.4 42.3 153 153 A A H 3> S+ 0 0 4 1,-0.3 4,-1.8 2,-0.2 -1,-0.3 0.818 97.5 63.1 -58.6 -31.6 -0.1 -12.8 44.2 154 154 A A H <4 S+ 0 0 20 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.772 116.3 30.4 -66.4 -24.3 -1.9 -14.4 41.2 155 155 A I H X< S+ 0 0 3 -3,-1.4 3,-1.9 -4,-0.6 -2,-0.2 0.844 114.8 57.9 -97.7 -49.0 1.2 -13.5 39.1 156 156 A A H >< S+ 0 0 0 -4,-3.2 3,-1.8 1,-0.3 1223,-0.4 0.799 91.2 72.8 -52.2 -35.5 4.0 -13.7 41.7 157 157 A K T 3< S+ 0 0 12 -4,-1.8 -1,-0.3 1,-0.3 924,-0.1 0.658 111.4 27.6 -62.8 -13.8 3.2 -17.3 42.5 158 158 A D T < S+ 0 0 8 -3,-1.9 2,-0.5 -22,-0.1 -1,-0.3 -0.014 96.9 110.2-136.1 30.1 4.7 -18.4 39.2 159 159 A A < + 0 0 0 -3,-1.8 1220,-3.4 1218,-0.2 1221,-0.4 -0.927 37.9 169.1-112.8 128.8 7.2 -15.7 38.4 160 160 A Y - 0 0 13 -25,-2.8 2,-0.3 -2,-0.5 1218,-0.1 -0.798 34.0-110.9-125.4 168.5 11.0 -16.2 38.6 161 161 A D - 0 0 0 -2,-0.3 1023,-0.1 2,-0.2 1022,-0.0 -0.755 20.0-133.4 -91.3 151.9 14.1 -14.4 37.6 162 162 A I S > S+ 0 0 1 -2,-0.3 3,-1.8 2,-0.1 -1,-0.1 0.845 82.2 100.0 -72.3 -30.9 16.2 -15.8 34.7 163 163 A E T 3 S+ 0 0 39 1,-0.3 -2,-0.2 25,-0.1 24,-0.2 -0.221 86.2 21.1 -46.9 138.2 19.3 -15.4 36.9 164 164 A G T 3 S+ 0 0 41 23,-2.3 2,-0.3 1,-0.3 -1,-0.3 0.473 95.2 125.9 76.7 5.0 20.3 -18.6 38.5 165 165 A K < - 0 0 15 -3,-1.8 24,-1.9 22,-0.1 25,-1.0 -0.639 63.3-124.3 -90.1 149.0 18.5 -20.8 36.0 166 166 A T E -h 190 0D 8 -2,-0.3 58,-2.2 23,-0.2 57,-2.0 -0.868 31.2-159.9 -92.2 125.2 20.3 -23.5 34.0 167 167 A I E -hi 191 224D 0 23,-2.8 25,-2.7 -2,-0.6 2,-0.4 -0.930 7.8-168.5-118.3 124.5 19.7 -22.8 30.3 168 168 A A E -hi 192 225D 0 56,-3.4 58,-2.9 -2,-0.5 2,-0.4 -0.918 6.0-160.7-116.6 129.5 20.1 -25.4 27.6 169 169 A T E -hi 193 226D 0 23,-2.4 25,-2.2 -2,-0.4 2,-0.9 -0.923 12.1-148.9-105.1 133.6 20.2 -24.9 23.8 170 170 A I E S+hi 194 227D 3 56,-2.9 58,-3.0 -2,-0.4 25,-0.2 -0.904 85.1 17.3 -92.8 104.2 19.5 -27.8 21.4 171 171 A G - 0 0 2 23,-3.1 24,-0.2 -2,-0.9 58,-0.1 0.334 63.1-152.3 97.2 126.8 21.8 -26.6 18.5 172 172 A A + 0 0 6 25,-0.2 57,-0.1 4,-0.1 -1,-0.1 -0.158 50.2 128.6-125.3 36.2 24.6 -24.1 18.8 173 173 A G S > S- 0 0 39 55,-0.7 4,-2.6 3,-0.1 5,-0.3 0.218 83.9 -57.4 -66.5-160.7 24.6 -22.7 15.3 174 174 A R H > S+ 0 0 141 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.912 140.1 38.3 -56.3 -47.1 24.4 -19.0 14.5 175 175 A I H > S+ 0 0 33 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.948 114.9 52.2 -71.6 -47.3 21.1 -18.4 16.4 176 176 A G H > S+ 0 0 0 52,-0.4 4,-2.4 1,-0.2 -2,-0.2 0.900 112.7 46.4 -54.1 -46.3 21.8 -20.8 19.3 177 177 A Y H X S+ 0 0 36 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.835 109.6 52.7 -66.1 -37.7 25.2 -19.1 19.9 178 178 A R H X S+ 0 0 100 -4,-1.5 4,-1.8 -5,-0.3 -1,-0.2 0.825 108.7 51.9 -70.4 -30.0 23.8 -15.6 19.7 179 179 A V H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.967 109.3 49.0 -64.2 -54.4 21.2 -16.6 22.3 180 180 A L H X S+ 0 0 0 -4,-2.4 4,-1.3 1,-0.2 3,-0.3 0.913 109.6 52.5 -52.4 -45.1 23.9 -17.8 24.6 181 181 A E H < S+ 0 0 38 -4,-2.5 3,-0.4 1,-0.2 -1,-0.2 0.907 110.5 47.9 -54.7 -43.7 25.8 -14.5 24.0 182 182 A R H < S+ 0 0 3 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.769 109.6 53.6 -71.6 -23.9 22.7 -12.6 25.0 183 183 A L H >< S+ 0 0 0 -4,-1.9 3,-1.7 -3,-0.3 -1,-0.2 0.712 85.8 86.2 -83.3 -21.9 22.1 -14.7 28.1 184 184 A V G >< S+ 0 0 61 -4,-1.3 3,-1.9 -3,-0.4 -1,-0.2 0.893 88.4 46.1 -46.9 -57.6 25.6 -14.2 29.6 185 185 A P G 3 S+ 0 0 33 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.541 97.2 75.0 -73.8 0.1 25.0 -11.0 31.5 186 186 A F G < S- 0 0 0 -3,-1.7 -2,-0.2 -4,-0.1 -22,-0.1 0.443 103.5-128.7 -83.3 -0.3 21.8 -12.4 32.9 187 187 A N < - 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