==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-NOV-10 3PK0 . COMPND 2 MOLECULE: SHORT-CHAIN DEHYDROGENASE/REDUCTASE SDR; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM SMEGMATIS; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 1043 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42638.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 756 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 140 13.4 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 . 4 0.4 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 . 47 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 141 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 376 36.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.9 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 3 1 0 0 4 0 0 5 11 0 0 4 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 0 4 12 8 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 -1 A G 0 0 104 0, 0.0 3,-0.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 -35.7 -14.7 -16.6 40.2 2 0 A S > - 0 0 99 1,-0.2 3,-1.2 2,-0.1 2,-0.1 -0.094 360.0 -72.1 -61.7 166.5 -16.8 -19.6 41.4 3 1 A M T 3 S+ 0 0 146 1,-0.2 -1,-0.2 229,-0.0 229,-0.0 -0.402 120.8 12.3 -59.9 137.0 -18.0 -20.1 45.0 4 2 A F T 3 S- 0 0 98 1,-0.2 -1,-0.2 -3,-0.1 2,-0.1 0.778 87.6-175.7 63.2 32.9 -15.1 -21.0 47.3 5 3 A D < + 0 0 64 -3,-1.2 228,-0.4 1,-0.1 -1,-0.2 -0.357 22.8 163.8 -63.2 130.1 -12.4 -20.1 44.8 6 4 A L > + 0 0 9 25,-0.5 3,-2.0 -2,-0.1 2,-0.2 0.183 25.7 139.4-124.5 10.5 -8.8 -20.9 45.8 7 5 A Q T 3 S+ 0 0 130 1,-0.3 26,-0.2 26,-0.1 25,-0.2 -0.410 80.1 3.8 -65.4 124.7 -7.2 -20.7 42.4 8 6 A G T 3 S+ 0 0 45 24,-2.4 -1,-0.3 1,-0.3 2,-0.2 0.459 92.7 141.0 79.2 0.4 -3.8 -18.9 42.6 9 7 A R < - 0 0 16 -3,-2.0 25,-2.9 19,-0.1 2,-0.5 -0.543 50.6-129.4 -66.5 144.8 -4.0 -18.6 46.4 10 8 A S E -a 34 0A 6 23,-0.2 78,-2.3 -2,-0.2 79,-2.1 -0.894 28.8-175.0-110.8 122.3 -0.6 -19.2 48.0 11 9 A V E -ab 35 89A 0 23,-2.9 25,-2.6 -2,-0.5 2,-0.5 -0.920 18.5-160.0-123.4 135.7 -0.4 -21.7 50.9 12 10 A V E -ab 36 90A 1 77,-2.5 79,-3.2 -2,-0.4 2,-0.5 -0.971 12.1-170.0-109.5 126.9 2.4 -22.8 53.2 13 11 A V E > -ab 37 91A 0 23,-3.0 25,-2.5 -2,-0.5 3,-0.7 -0.964 7.9-155.1-117.0 112.4 1.8 -26.2 54.9 14 12 A T T 3 S+ 0 0 2 77,-2.3 79,-0.3 -2,-0.5 25,-0.1 -0.596 85.9 16.2 -83.1 150.2 4.2 -27.2 57.8 15 13 A G T 3 S+ 0 0 28 -2,-0.2 3,-0.5 50,-0.2 6,-0.4 0.901 89.1 148.1 49.1 46.5 4.5 -31.0 58.3 16 14 A G < + 0 0 0 22,-2.4 23,-0.2 -3,-0.7 9,-0.1 0.319 42.2 76.0 -94.9 6.4 3.0 -31.3 54.9 17 15 A T S S+ 0 0 17 21,-0.4 2,-0.3 1,-0.0 -1,-0.2 0.599 97.7 28.2 -96.5 -9.5 4.6 -34.5 53.6 18 16 A K S >> S- 0 0 60 -3,-0.5 4,-1.7 177,-0.0 3,-0.7 -0.943 104.1 -16.1-144.1 156.4 2.6 -37.1 55.6 19 17 A G H 3> S- 0 0 29 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 -0.058 122.2 -0.8 58.3-135.4 -0.7 -37.8 57.2 20 18 A I H 3> S+ 0 0 38 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.919 133.5 54.1 -62.8 -41.1 -3.0 -34.9 58.0 21 19 A G H <> S+ 0 0 1 -3,-0.7 4,-2.8 -6,-0.4 -1,-0.2 0.884 107.5 50.8 -62.6 -39.4 -0.6 -32.3 56.6 22 20 A R H X S+ 0 0 68 -4,-1.7 4,-2.5 -7,-0.2 -1,-0.3 0.887 108.6 53.2 -65.2 -37.1 -0.3 -34.2 53.3 23 21 A G H X S+ 0 0 1 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.909 110.0 47.3 -60.1 -44.2 -4.1 -34.2 53.2 24 22 A I H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 3,-0.2 0.968 113.6 47.4 -60.7 -52.4 -4.2 -30.5 53.7 25 23 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.870 110.3 53.6 -57.9 -42.8 -1.6 -29.9 51.0 26 24 A T H X S+ 0 0 14 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.887 107.4 48.7 -59.3 -44.9 -3.5 -32.2 48.6 27 25 A V H X S+ 0 0 7 -4,-1.8 4,-1.6 -3,-0.2 -2,-0.2 0.943 113.2 48.1 -66.6 -45.0 -6.8 -30.4 48.9 28 26 A F H <>S+ 0 0 0 -4,-2.2 5,-2.4 2,-0.2 -2,-0.2 0.911 110.9 50.8 -60.2 -42.7 -5.1 -27.1 48.3 29 27 A A H ><5S+ 0 0 2 -4,-2.5 3,-1.7 1,-0.2 29,-0.4 0.928 110.1 49.8 -61.1 -44.9 -3.2 -28.4 45.2 30 28 A R H 3<5S+ 0 0 135 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.794 105.2 58.7 -61.4 -32.4 -6.4 -29.8 43.7 31 29 A A T 3<5S- 0 0 38 -4,-1.6 -25,-0.5 -5,-0.2 -1,-0.3 0.389 123.5-104.3 -77.2 2.3 -8.1 -26.4 44.3 32 30 A G T < 5S+ 0 0 6 -3,-1.7 -24,-2.4 1,-0.2 -3,-0.2 0.608 71.8 146.4 84.2 11.3 -5.4 -24.7 42.1 33 31 A A < - 0 0 0 -5,-2.4 2,-0.4 -26,-0.2 25,-0.3 -0.414 55.2-115.1 -75.0 154.5 -3.5 -23.2 45.0 34 32 A N E -a 10 0A 27 -25,-2.9 -23,-2.9 24,-0.2 2,-0.4 -0.784 41.2-161.5 -80.8 135.4 0.3 -22.7 45.0 35 33 A V E -ac 11 60A 0 24,-2.3 26,-2.3 -2,-0.4 2,-0.6 -0.985 21.1-168.0-132.3 125.1 1.5 -24.9 47.8 36 34 A A E -ac 12 61A 0 -25,-2.6 -23,-3.0 -2,-0.4 2,-0.5 -0.962 16.4-162.3-104.8 115.1 4.8 -24.9 49.8 37 35 A V E -ac 13 62A 0 24,-2.9 26,-2.7 -2,-0.6 2,-0.4 -0.843 2.1-162.7-101.6 132.3 5.2 -28.1 51.8 38 36 A A E + c 0 63A 0 -25,-2.5 -22,-2.4 -2,-0.5 -21,-0.4 -0.843 22.0 144.7-108.2 147.2 7.7 -28.2 54.6 39 37 A G E - c 0 64A 6 24,-1.3 26,-2.4 -2,-0.4 3,-0.0 -0.962 51.0-113.7-165.7 177.4 9.0 -31.4 56.2 40 38 A R S S+ 0 0 156 -2,-0.3 2,-0.6 24,-0.2 24,-0.1 0.716 92.9 67.4 -95.7 -24.2 12.1 -32.8 57.8 41 39 A S > - 0 0 50 1,-0.1 4,-2.2 24,-0.1 3,-0.2 -0.892 63.1-156.1-109.9 120.2 13.0 -35.5 55.3 42 40 A T H > S+ 0 0 74 -2,-0.6 4,-2.5 1,-0.2 5,-0.2 0.826 95.3 55.6 -64.9 -33.1 14.1 -34.5 51.8 43 41 A A H > S+ 0 0 66 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.912 111.1 43.5 -63.5 -45.3 13.1 -37.9 50.2 44 42 A D H > S+ 0 0 86 -3,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.848 113.7 52.3 -66.3 -37.8 9.5 -37.5 51.6 45 43 A I H X S+ 0 0 4 -4,-2.2 4,-2.9 2,-0.2 5,-0.2 0.959 110.9 46.1 -63.1 -51.0 9.4 -33.8 50.5 46 44 A D H X S+ 0 0 109 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.886 114.9 47.2 -61.5 -41.7 10.5 -34.6 46.9 47 45 A A H X S+ 0 0 48 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.927 113.9 47.8 -63.6 -47.6 8.0 -37.5 46.6 48 46 A C H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.938 112.6 48.4 -58.7 -47.7 5.1 -35.4 48.1 49 47 A V H X S+ 0 0 25 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.898 107.3 55.9 -64.2 -40.8 5.9 -32.4 45.8 50 48 A A H X S+ 0 0 60 -4,-2.2 4,-0.7 -5,-0.2 -1,-0.2 0.922 113.1 41.3 -56.7 -46.3 6.1 -34.6 42.7 51 49 A D H < S+ 0 0 89 -4,-1.8 3,-0.4 1,-0.2 4,-0.3 0.876 115.9 48.3 -69.1 -42.9 2.5 -35.9 43.4 52 50 A L H >< S+ 0 0 2 -4,-2.6 3,-1.8 1,-0.2 4,-0.4 0.850 100.7 62.8 -68.9 -33.2 1.0 -32.6 44.4 53 51 A D H >< S+ 0 0 70 -4,-2.4 3,-0.7 1,-0.3 -1,-0.2 0.852 100.4 56.8 -66.3 -24.0 2.3 -30.6 41.4 54 52 A Q T 3< S+ 0 0 170 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.583 92.9 71.1 -77.2 -12.9 0.2 -32.9 39.2 55 53 A L T < S- 0 0 71 -3,-1.8 2,-0.3 -4,-0.3 -1,-0.2 0.644 106.7 -6.3 -84.7 -15.1 -3.0 -32.1 40.9 56 54 A G S < S- 0 0 28 -3,-0.7 -26,-0.1 -4,-0.4 -1,-0.1 -0.976 74.0 -86.8-169.5 175.5 -3.6 -28.5 39.7 57 55 A S S S+ 0 0 103 -2,-0.3 -27,-0.1 -27,-0.1 -23,-0.1 0.572 88.5 102.6 -76.2 -11.1 -2.4 -25.4 37.9 58 56 A G S S- 0 0 5 -29,-0.4 2,-0.3 -25,-0.3 -2,-0.2 -0.257 78.3-107.5 -71.2 159.0 -0.6 -24.0 41.0 59 57 A K - 0 0 85 -27,-0.1 -24,-2.3 24,-0.0 2,-0.4 -0.648 32.9-158.8 -82.7 138.2 3.1 -24.1 41.6 60 58 A V E +c 35 0A 11 -2,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.980 12.9 176.1-119.4 137.2 4.3 -26.6 44.3 61 59 A I E -c 36 0A 14 -26,-2.3 -24,-2.9 -2,-0.4 2,-0.4 -0.933 17.9-144.7-132.1 159.2 7.6 -26.4 46.2 62 60 A G E -c 37 0A 27 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.988 13.4-173.2-127.7 135.4 9.1 -28.4 49.0 63 61 A V E -c 38 0A 17 -26,-2.7 -24,-1.3 -2,-0.4 2,-0.4 -0.975 24.6-131.5-134.5 120.1 11.3 -26.9 51.8 64 62 A Q E +c 39 0A 113 -2,-0.4 2,-0.4 -26,-0.2 -24,-0.2 -0.585 43.8 167.1 -72.2 122.8 13.2 -28.9 54.4 65 63 A T - 0 0 5 -26,-2.4 2,-0.8 -2,-0.4 -50,-0.2 -0.988 40.3-154.5-146.6 128.7 12.3 -27.1 57.6 66 64 A D > - 0 0 26 -2,-0.4 3,-2.3 1,-0.1 6,-0.3 -0.890 20.0-159.7 -95.8 104.1 12.7 -27.8 61.4 67 65 A V T 3 S+ 0 0 10 -2,-0.8 56,-0.2 1,-0.3 6,-0.1 0.694 83.3 73.0 -64.7 -17.4 9.8 -25.7 62.6 68 66 A S T 3 S+ 0 0 37 1,-0.1 2,-0.6 55,-0.1 -1,-0.3 0.561 86.6 75.9 -70.3 -6.9 11.2 -25.5 66.1 69 67 A D S X> S- 0 0 63 -3,-2.3 4,-1.7 1,-0.2 3,-0.7 -0.931 71.0-156.6-108.1 111.1 13.9 -23.1 64.7 70 68 A R H 3> S+ 0 0 58 -2,-0.6 4,-2.2 1,-0.2 3,-0.2 0.886 93.7 56.0 -52.7 -43.6 12.5 -19.7 64.1 71 69 A A H 3> S+ 0 0 60 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.831 105.4 50.6 -58.6 -37.8 15.2 -19.0 61.5 72 70 A Q H <> S+ 0 0 67 -3,-0.7 4,-1.9 -6,-0.3 -1,-0.2 0.811 108.7 52.4 -70.5 -33.3 14.2 -22.0 59.4 73 71 A C H X S+ 0 0 1 -4,-1.7 4,-2.5 -3,-0.2 -2,-0.2 0.883 108.3 51.2 -64.1 -42.3 10.6 -20.8 59.5 74 72 A D H X S+ 0 0 67 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.913 109.4 50.3 -60.3 -41.2 11.8 -17.4 58.2 75 73 A A H X S+ 0 0 57 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.892 108.7 51.9 -64.9 -40.1 13.6 -19.2 55.4 76 74 A L H X S+ 0 0 2 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.934 111.5 46.8 -61.0 -48.6 10.5 -21.2 54.5 77 75 A A H X S+ 0 0 7 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.915 110.2 53.8 -56.8 -44.4 8.4 -18.0 54.3 78 76 A G H X S+ 0 0 40 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.880 108.6 48.7 -58.9 -44.4 11.2 -16.4 52.2 79 77 A R H X S+ 0 0 98 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.895 111.1 49.7 -62.6 -43.2 11.1 -19.3 49.7 80 78 A A H X>S+ 0 0 0 -4,-2.1 4,-3.0 2,-0.2 6,-0.6 0.937 113.3 45.9 -63.4 -44.1 7.3 -19.1 49.4 81 79 A V H X5S+ 0 0 60 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.906 114.1 48.7 -65.1 -44.2 7.4 -15.4 48.8 82 80 A E H <5S+ 0 0 78 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.918 120.9 35.9 -60.1 -45.7 10.2 -15.7 46.3 83 81 A E H <5S+ 0 0 67 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.820 132.0 25.2 -82.5 -33.5 8.5 -18.5 44.4 84 82 A F H <5S- 0 0 31 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.2 0.581 97.7-120.2-106.0 -20.8 4.8 -17.5 44.6 85 83 A G S <> - 0 0 61 0, 0.0 4,-2.0 0, 0.0 3,-1.2 -0.336 27.0-121.1 -55.8 145.9 3.3 -41.2 81.3 102 100 A L T 34 S+ 0 0 0 1,-0.3 3,-0.1 2,-0.2 597,-0.0 0.886 110.2 60.7 -57.9 -37.1 3.1 -38.2 83.7 103 101 A A T 34 S+ 0 0 68 1,-0.2 -1,-0.3 552,-0.1 553,-0.1 0.737 119.8 23.6 -60.4 -28.5 5.0 -40.2 86.4 104 102 A T T <4 S+ 0 0 90 -3,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.537 83.4 132.8-118.6 -5.3 8.1 -40.7 84.2 105 103 A M < - 0 0 1 -4,-2.0 -5,-0.1 -5,-0.1 547,-0.0 -0.192 46.1-144.2 -59.9 127.6 8.0 -37.8 81.7 106 104 A T > - 0 0 52 1,-0.1 4,-2.5 4,-0.0 5,-0.2 -0.507 22.1-112.9 -89.1 161.5 11.4 -36.2 81.5 107 105 A P H > S+ 0 0 35 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.891 121.0 55.3 -53.6 -39.3 12.3 -32.5 81.0 108 106 A E H > S+ 0 0 146 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.903 108.3 47.0 -63.3 -39.3 13.7 -33.5 77.6 109 107 A Q H > S+ 0 0 77 2,-0.2 4,-1.7 1,-0.2 5,-0.2 0.919 115.1 46.4 -69.6 -37.4 10.3 -35.1 76.6 110 108 A L H X S+ 0 0 0 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.947 116.1 43.2 -68.4 -54.7 8.3 -32.1 77.8 111 109 A N H X S+ 0 0 72 -4,-2.9 4,-2.1 -5,-0.2 -2,-0.2 0.902 111.6 55.4 -59.0 -39.9 10.5 -29.5 76.2 112 110 A G H X S+ 0 0 38 -4,-2.2 4,-1.7 -5,-0.3 5,-0.2 0.900 107.7 46.4 -61.5 -43.0 10.8 -31.5 72.9 113 111 A I H X S+ 0 0 3 -4,-1.7 4,-2.6 1,-0.2 5,-0.3 0.892 113.9 49.4 -72.2 -36.0 7.1 -31.8 72.3 114 112 A F H X>S+ 0 0 8 -4,-1.7 5,-2.5 -5,-0.2 4,-1.9 0.868 104.9 59.2 -66.8 -35.5 6.6 -28.1 73.0 115 113 A A H <>S+ 0 0 26 -4,-2.1 5,-0.9 3,-0.2 -2,-0.2 0.921 117.7 30.0 -63.1 -44.2 9.4 -27.0 70.7 116 114 A V H <5S+ 0 0 29 -4,-1.7 4,-0.4 3,-0.2 -2,-0.2 0.963 126.7 39.3 -74.9 -53.9 7.8 -28.7 67.8 117 115 A N H <5S+ 0 0 0 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.783 131.8 17.4 -74.5 -34.2 4.1 -28.4 68.5 118 116 A V T >X5S+ 0 0 1 -4,-1.9 4,-2.3 -5,-0.3 3,-0.5 0.830 127.5 44.1-107.4 -54.9 3.9 -24.9 70.1 119 117 A N H 3> S+ 0 0 2 -3,-0.5 4,-2.0 2,-0.2 5,-0.2 0.950 113.8 43.4 -68.2 -55.7 3.1 -22.9 65.5 122 120 A F H X S+ 0 0 2 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.918 117.1 47.8 -51.7 -50.5 4.2 -19.4 66.7 123 121 A Y H X S+ 0 0 5 -4,-3.1 4,-2.6 1,-0.2 -1,-0.2 0.863 108.8 51.8 -67.4 -37.3 7.2 -19.4 64.4 124 122 A A H X S+ 0 0 3 -4,-1.4 4,-1.5 -5,-0.3 -1,-0.2 0.927 114.7 43.3 -66.1 -39.5 5.4 -20.5 61.3 125 123 A V H X S+ 0 0 0 -4,-2.0 4,-0.8 2,-0.2 -2,-0.2 0.928 115.3 48.4 -69.2 -44.8 2.8 -17.7 61.8 126 124 A Q H >X S+ 0 0 12 -4,-2.9 3,-0.8 1,-0.2 4,-0.5 0.909 109.9 52.6 -61.7 -42.3 5.4 -15.1 62.7 127 125 A A H 3< S+ 0 0 17 -4,-2.6 4,-0.2 1,-0.2 -1,-0.2 0.850 116.3 39.1 -60.5 -39.4 7.6 -16.0 59.7 128 126 A C H 3X S+ 0 0 2 -4,-1.5 4,-2.7 -5,-0.2 -1,-0.2 0.438 89.9 98.7 -87.7 -2.8 4.6 -15.7 57.3 129 127 A L H S+ 0 0 14 -4,-0.2 4,-2.1 -3,-0.2 -44,-0.3 0.919 110.3 53.6 -66.0 -42.8 3.3 -11.8 53.7 132 130 A L H X S+ 0 0 0 -4,-2.7 4,-0.9 1,-0.2 6,-0.6 0.855 109.6 49.2 -61.5 -36.3 -0.1 -12.5 55.3 133 131 A I H < S+ 0 0 58 -4,-2.5 3,-0.5 -5,-0.2 -1,-0.2 0.923 110.6 49.6 -66.1 -43.6 -0.5 -8.7 55.9 134 132 A A H < S+ 0 0 87 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.796 100.5 68.2 -65.1 -31.0 0.5 -8.0 52.2 135 133 A S H < S- 0 0 32 -4,-2.1 -1,-0.2 -48,-0.4 -2,-0.2 0.909 85.7-150.9 -50.9 -49.8 -2.1 -10.6 51.1 136 134 A G S < S+ 0 0 48 -4,-0.9 -1,-0.1 -3,-0.5 -3,-0.1 0.160 89.9 51.4 84.2 -17.5 -5.1 -8.5 52.2 137 135 A S S S+ 0 0 19 -5,-0.2 45,-0.1 2,-0.0 44,-0.1 -0.220 82.4 171.3-138.0 50.1 -7.1 -11.7 52.8 138 136 A G - 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