==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-JUL-07 2V6B . COMPND 2 MOLECULE: L-LACTATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: DEINOCOCCUS RADIODURANS; . AUTHOR N.COQUELLE,E.FIORAVANTI,M.WEIK,F.VELLIEUX . 1116 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41523.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 848 76.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 103 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 115 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.7 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 . 78 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 104 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 412 36.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.4 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 2 2 0 0 10 5 1 0 8 2 2 1 0 0 1 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 9 7 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 . 8 11 3 6 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 ANTIPARALLEL BRIDGES PER LADDER . 3 6 0 0 0 0 0 2 1 1 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 22 A M 0 0 30 0, 0.0 26,-2.0 0, 0.0 25,-1.5 0.000 360.0 360.0 360.0 119.7 34.5 19.7 10.8 2 23 A K E +a 27 0A 17 65,-0.3 67,-2.9 24,-0.2 68,-1.5 -0.890 360.0 175.3-115.1 127.4 32.0 19.5 8.0 3 24 A V E -ab 28 70A 0 24,-2.5 26,-2.3 -2,-0.5 2,-0.3 -0.958 5.4-172.9-125.0 140.7 28.2 19.2 8.3 4 25 A G E -ab 29 71A 0 66,-2.0 68,-2.7 -2,-0.4 2,-0.4 -0.972 10.0-152.6-129.4 153.6 25.5 19.2 5.6 5 26 A V E -ab 30 72A 0 24,-2.5 26,-3.1 -2,-0.3 2,-0.6 -0.982 7.3-150.1-122.5 127.7 21.8 19.3 5.9 6 27 A V E S+ab 31 73A 3 66,-2.4 68,-2.1 -2,-0.4 69,-1.1 -0.917 75.1 21.8-100.9 118.3 19.5 17.8 3.3 7 28 A G - 0 0 3 24,-3.2 25,-0.2 -2,-0.6 67,-0.1 0.625 68.1-143.0 92.0 108.7 16.1 19.6 3.1 8 29 A T + 0 0 0 4,-0.1 -1,-0.1 26,-0.1 24,-0.1 -0.122 51.8 132.4-102.6 39.1 15.9 23.2 4.5 9 30 A G S > S- 0 0 23 1,-0.0 4,-1.9 3,-0.0 3,-0.3 0.056 81.4 -72.0 -62.4-168.6 12.5 23.0 6.0 10 31 A F H > S+ 0 0 126 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.890 133.4 50.7 -62.5 -43.8 12.1 24.3 9.5 11 32 A V H > S+ 0 0 33 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.823 111.5 50.0 -63.1 -31.8 13.9 21.5 11.3 12 33 A G H > S+ 0 0 0 -3,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.942 113.6 40.5 -74.7 -47.1 16.9 21.7 9.0 13 34 A S H X S+ 0 0 1 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.712 114.2 53.3 -79.9 -20.1 17.5 25.5 9.2 14 35 A T H X S+ 0 0 7 -4,-1.7 4,-1.6 -5,-0.3 -1,-0.2 0.812 110.5 48.2 -79.0 -31.4 16.9 25.6 12.9 15 36 A A H X S+ 0 0 0 -4,-1.1 4,-1.9 -5,-0.2 -2,-0.2 0.892 114.1 46.3 -71.5 -39.4 19.4 22.8 13.4 16 37 A A H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.925 109.1 54.4 -70.4 -45.0 21.9 24.6 11.2 17 38 A F H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.898 110.1 47.8 -50.6 -45.2 21.3 27.9 13.0 18 39 A A H X S+ 0 0 0 -4,-1.6 4,-1.7 1,-0.2 6,-0.2 0.866 110.7 51.0 -68.2 -37.1 22.0 26.1 16.3 19 40 A L H <>S+ 0 0 0 -4,-1.9 5,-2.5 1,-0.2 6,-0.5 0.909 113.9 44.9 -64.5 -39.0 25.2 24.6 14.8 20 41 A V H <5S+ 0 0 0 -4,-2.6 3,-0.5 1,-0.2 34,-0.3 0.858 110.6 52.5 -76.4 -36.1 26.4 28.0 13.6 21 42 A L H <5S+ 0 0 5 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.867 114.6 41.8 -69.2 -36.8 25.6 29.8 16.8 22 43 A R T <5S- 0 0 46 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.412 107.0-125.4 -90.3 -0.2 27.5 27.4 18.9 23 44 A G T 5 + 0 0 0 -3,-0.5 -3,-0.2 -4,-0.3 -4,-0.1 0.851 54.9 156.2 58.7 34.8 30.3 27.2 16.4 24 45 A S < + 0 0 2 -5,-2.5 2,-0.3 -6,-0.2 -4,-0.1 0.796 63.7 14.4 -63.5 -31.6 29.9 23.4 16.4 25 46 A C - 0 0 0 -6,-0.5 -23,-0.1 1,-0.1 29,-0.1 -0.898 61.6-138.4-139.0 168.2 31.4 23.0 13.0 26 47 A S S S+ 0 0 13 -25,-1.5 30,-3.7 -2,-0.3 2,-0.4 0.696 90.0 42.0-101.0 -25.9 33.5 25.1 10.6 27 48 A E E +ac 2 56A 65 -26,-2.0 -24,-2.5 28,-0.2 2,-0.4 -0.984 61.6 178.4-126.5 136.0 31.7 24.2 7.3 28 49 A L E -ac 3 57A 0 28,-2.6 30,-2.3 -2,-0.4 2,-0.5 -0.927 5.8-168.9-142.4 113.6 28.0 23.9 6.8 29 50 A V E -ac 4 58A 0 -26,-2.3 -24,-2.5 -2,-0.4 2,-0.5 -0.881 9.6-153.6-102.9 128.9 26.3 23.0 3.5 30 51 A L E -ac 5 59A 0 28,-2.8 30,-1.2 -2,-0.5 2,-0.5 -0.896 14.4-171.7 -95.9 126.5 22.5 23.2 2.9 31 52 A V E +ac 6 60A 2 -26,-3.1 -24,-3.2 -2,-0.5 2,-0.3 -0.976 16.5 153.8-121.8 121.5 21.3 20.9 0.2 32 53 A D - 0 0 35 28,-0.7 3,-0.1 -2,-0.5 28,-0.1 -0.997 52.8-130.2-154.3 144.0 17.8 21.1 -1.1 33 54 A R S S+ 0 0 78 -2,-0.3 2,-1.5 1,-0.2 3,-0.1 0.885 109.3 62.4 -54.7 -40.4 15.5 20.4 -4.1 34 55 A D S >> S+ 0 0 84 1,-0.2 4,-1.9 -3,-0.1 3,-0.8 -0.631 72.1 179.5 -88.0 80.4 14.3 24.0 -3.6 35 56 A E H 3> S+ 0 0 120 -2,-1.5 4,-1.0 1,-0.3 -1,-0.2 0.701 73.5 61.9 -62.6 -22.3 17.6 25.7 -4.3 36 57 A D H 3> S+ 0 0 131 2,-0.2 4,-1.1 1,-0.1 -1,-0.3 0.926 107.2 43.6 -68.2 -44.6 16.2 29.2 -3.9 37 58 A R H X> S+ 0 0 103 -3,-0.8 4,-1.5 1,-0.2 3,-1.1 0.982 111.6 53.4 -60.0 -56.4 15.2 28.5 -0.3 38 59 A A H 3X S+ 0 0 1 -4,-1.9 4,-1.1 1,-0.3 -1,-0.2 0.756 105.0 60.3 -50.8 -25.9 18.5 26.8 0.5 39 60 A Q H 3X S+ 0 0 72 -4,-1.0 4,-1.6 -5,-0.2 -1,-0.3 0.855 106.6 38.6 -77.8 -38.8 20.3 29.9 -0.9 40 61 A A H < S+ 0 0 9 -4,-5.2 3,-1.7 1,-0.2 4,-0.3 0.982 117.6 44.8 -67.6 -57.5 20.9 34.5 6.4 45 66 A I H >< S+ 0 0 0 -4,-2.4 3,-0.6 1,-0.3 4,-0.3 0.702 91.9 87.1 -55.1 -21.5 22.5 31.9 8.7 46 67 A A T 3< S+ 0 0 11 -4,-1.0 -1,-0.3 -6,-0.3 9,-0.2 0.733 94.3 45.8 -45.9 -17.2 25.8 33.0 7.2 47 68 A H T < S+ 0 0 22 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.692 81.5 77.0-116.8 -33.0 25.7 35.5 9.9 48 69 A A S < S+ 0 0 3 -3,-0.6 -1,-0.2 -4,-0.3 -2,-0.1 0.451 71.2 129.9 -64.2 4.1 24.7 34.3 13.3 49 70 A A - 0 0 26 -4,-0.3 -28,-0.2 -3,-0.1 -29,-0.1 -0.465 60.3-130.8 -69.7 118.2 28.3 33.0 13.3 50 71 A P > - 0 0 11 0, 0.0 3,-0.9 0, 0.0 5,-0.1 -0.347 16.0-125.4 -63.0 147.7 30.2 34.0 16.4 51 72 A V T 3 S+ 0 0 47 1,-0.2 382,-0.1 3,-0.1 -2,-0.1 0.866 103.3 51.2 -62.0 -40.6 33.6 35.6 15.7 52 73 A S T 3 S+ 0 0 28 844,-0.0 -1,-0.2 2,-0.0 2,-0.2 0.008 125.3 21.9-113.2 28.4 35.6 33.2 17.9 53 74 A H S < S+ 0 0 31 -3,-0.9 -32,-0.1 -33,-0.1 -30,-0.1 -0.213 91.4 168.8-116.8 -98.7 34.3 30.1 16.6 54 75 A G - 0 0 2 -34,-0.3 2,-0.4 -2,-0.2 -3,-0.1 0.156 19.4-144.7 107.4 143.5 32.9 30.8 13.1 55 76 A T - 0 0 15 -9,-0.2 2,-0.6 -5,-0.1 -28,-0.2 -0.989 16.1-129.3-148.2 135.6 31.6 28.9 10.2 56 77 A R E -c 27 0A 128 -30,-3.7 -28,-2.6 -2,-0.4 2,-0.4 -0.813 36.1-172.3 -87.1 120.3 31.5 28.9 6.4 57 78 A V E +c 28 0A 18 -2,-0.6 2,-0.3 -30,-0.2 -28,-0.2 -0.937 13.4 146.0-120.6 131.5 27.9 28.4 5.4 58 79 A W E -c 29 0A 34 -30,-2.3 -28,-2.8 -2,-0.4 2,-0.2 -0.976 37.8-116.4-155.6 170.5 26.6 27.9 1.9 59 80 A H E +c 30 0A 59 -2,-0.3 2,-0.3 -30,-0.2 -28,-0.2 -0.593 46.2 120.6-103.3 169.8 24.0 26.2 -0.4 60 83 A G E -c 31 0A 17 -30,-1.2 -28,-0.7 -2,-0.2 2,-0.2 -0.976 52.0 -71.5 162.7-167.1 24.7 23.8 -3.1 61 84 A G > - 0 0 24 -2,-0.3 3,-2.6 -30,-0.2 4,-0.2 -0.535 57.2 -75.5-116.8-176.6 23.9 20.3 -4.3 62 85 A H G > S+ 0 0 40 1,-0.3 3,-1.9 2,-0.2 4,-0.1 0.782 125.4 61.1 -52.5 -34.7 24.7 16.7 -3.2 63 86 A S G > S+ 0 0 88 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.832 95.7 65.9 -60.7 -28.0 28.2 16.8 -4.7 64 87 A E G < S+ 0 0 79 -3,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.446 82.2 74.5 -76.2 -1.0 28.8 19.7 -2.2 65 88 A L G X + 0 0 0 -3,-1.9 3,-2.1 -4,-0.2 -1,-0.3 0.476 68.7 139.8 -84.7 -4.4 28.4 17.3 0.8 66 89 A A T < S+ 0 0 37 -3,-1.4 30,-0.2 1,-0.3 29,-0.1 -0.096 70.4 9.9 -47.7 130.0 31.8 15.9 -0.0 67 90 A D T 3 S+ 0 0 134 28,-0.5 -65,-0.3 1,-0.3 -1,-0.3 0.556 88.3 155.9 77.8 9.8 34.0 15.3 3.1 68 91 A A < - 0 0 5 -3,-2.1 -1,-0.3 1,-0.1 -65,-0.2 -0.420 33.7-161.9 -64.9 140.3 31.0 15.8 5.4 69 92 A Q S S+ 0 0 61 -67,-2.9 31,-2.8 1,-0.3 2,-0.4 0.692 80.5 24.8 -91.2 -28.0 31.4 14.1 8.8 70 93 A V E -bd 3 100A 0 -68,-1.5 -66,-2.0 29,-0.3 2,-0.5 -1.000 62.3-168.1-137.6 135.9 27.7 14.4 9.5 71 94 A V E -bd 4 101A 0 29,-2.7 31,-3.2 -2,-0.4 2,-0.8 -0.975 12.3-153.5-121.7 120.7 24.7 14.7 7.2 72 95 A I E -bd 5 102A 0 -68,-2.7 -66,-2.4 -2,-0.5 2,-0.8 -0.818 7.7-156.0 -96.3 113.4 21.4 15.6 8.8 73 96 A L E +bd 6 103A 0 29,-2.6 31,-2.2 -2,-0.8 32,-0.9 -0.774 33.0 149.1 -92.5 104.3 18.5 14.3 6.7 74 97 A T 0 0 20 -68,-2.1 -67,-0.2 -2,-0.8 -1,-0.2 0.432 360.0 360.0-112.8 -3.0 15.4 16.4 7.4 75 98 A A 0 0 32 -69,-1.1 30,-0.1 30,-0.1 29,-0.1 -0.246 360.0 360.0 -56.8 360.0 13.7 16.1 3.9 76 ! 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 77 112 A L >> 0 0 87 0, 0.0 4,-2.5 0, 0.0 3,-0.6 0.000 360.0 360.0 360.0 -37.9 3.6 10.3 5.2 78 113 A L H 3> + 0 0 56 1,-0.3 4,-1.7 2,-0.2 5,-0.2 0.821 360.0 60.4 -43.7 -42.4 6.0 7.4 5.6 79 114 A E H >> S+ 0 0 62 1,-0.2 4,-1.4 2,-0.2 3,-0.8 0.966 112.6 35.6 -48.4 -62.0 4.9 6.2 2.2 80 115 A K H <> S+ 0 0 171 -3,-0.6 4,-1.7 1,-0.2 3,-0.2 0.928 113.5 58.9 -56.6 -48.5 5.9 9.4 0.4 81 116 A N H 3X S+ 0 0 30 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.696 102.7 54.0 -63.2 -19.4 9.0 9.9 2.6 82 117 A A H X S+ 0 0 66 -4,-1.7 4,-2.6 2,-0.2 3,-0.8 0.908 110.9 48.2 -72.3 -43.9 12.2 10.4 -1.2 85 120 A F H 3X S+ 0 0 0 -4,-1.7 4,-1.8 1,-0.3 -2,-0.2 0.900 105.9 59.5 -61.8 -39.7 14.7 8.5 0.8 86 121 A R H 3< S+ 0 0 150 -4,-3.3 -1,-0.3 1,-0.2 -2,-0.2 0.728 113.3 38.6 -62.4 -22.9 15.1 6.0 -2.0 87 122 A E H X S+ 0 0 21 -4,-2.6 4,-2.5 2,-0.2 3,-1.1 0.950 104.1 62.4 -85.7 -53.3 18.3 10.9 -1.8 89 124 A V H 3X S+ 0 0 0 -4,-1.8 4,-3.1 1,-0.3 5,-0.2 0.873 106.6 48.9 -47.2 -45.0 20.1 8.5 0.5 90 125 A P H 3> S+ 0 0 63 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.877 109.7 51.7 -63.5 -33.4 21.9 7.0 -2.4 91 126 A Q H S+ 0 0 50 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 0.198 80.3 173.4 -79.3 121.9 8.4 8.6 11.1 108 142 A V H > S+ 0 0 1 -4,-0.2 4,-0.7 1,-0.2 5,-0.1 0.811 70.2 60.2 -66.9 -29.7 12.1 8.8 12.1 109 143 A D H >> S+ 0 0 4 2,-0.2 4,-1.7 1,-0.2 3,-0.5 0.976 115.0 29.1 -64.6 -56.7 12.2 5.2 13.4 110 144 A L H 3> S+ 0 0 43 1,-0.2 4,-3.7 2,-0.2 5,-0.2 0.896 116.8 59.2 -72.1 -40.3 11.2 3.4 10.2 111 145 A L H 3X S+ 0 0 1 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.658 106.9 50.8 -61.3 -14.5 12.7 6.1 8.0 112 146 A T H + 0 0 8 -24,-2.4 3,-2.3 -2,-0.3 4,-0.2 0.775 57.5 159.8 -63.7 -26.1 17.1 11.5 16.3 128 164 A G T 3 - 0 0 4 -25,-0.3 3,-0.3 1,-0.3 -1,-0.2 -0.073 66.0 -18.7 48.6-128.2 14.6 9.3 17.9 129 165 A T T 3> S+ 0 0 0 99,-1.2 4,-3.2 26,-0.2 5,-0.3 0.114 97.5 116.5-100.7 17.5 13.7 10.3 21.4 130 166 A V H <> S+ 0 0 13 -3,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.925 80.3 43.8 -54.0 -51.0 16.7 12.4 22.1 131 167 A L H > S+ 0 0 14 -3,-0.3 4,-2.1 -4,-0.2 -1,-0.2 0.890 114.8 50.4 -59.8 -40.8 14.7 15.6 22.6 132 168 A D H > S+ 0 0 3 1,-0.2 4,-3.0 2,-0.2 -2,-0.2 0.897 106.4 52.7 -71.5 -40.1 12.1 13.8 24.7 133 169 A S H X S+ 0 0 9 -4,-3.2 4,-1.8 22,-0.2 -1,-0.2 0.853 111.3 50.5 -58.8 -30.7 14.7 12.3 27.0 134 170 A A H X S+ 0 0 34 -4,-1.4 4,-2.5 -5,-0.3 -2,-0.2 0.868 110.2 46.8 -79.0 -37.2 15.9 15.8 27.4 135 171 A R H X S+ 0 0 28 -4,-2.1 4,-3.2 2,-0.2 5,-0.3 0.953 109.4 56.1 -62.7 -50.7 12.5 17.3 28.2 136 172 A F H X S+ 0 0 0 -4,-3.0 4,-1.7 1,-0.2 -2,-0.2 0.909 113.1 40.2 -47.8 -48.5 11.9 14.5 30.6 137 173 A R H X S+ 0 0 83 -4,-1.8 4,-2.9 16,-0.2 5,-0.2 0.915 112.5 54.7 -69.8 -44.1 15.1 15.4 32.5 138 174 A H H X S+ 0 0 55 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.939 109.3 48.3 -56.5 -47.4 14.6 19.1 32.3 139 175 A L H X S+ 0 0 32 -4,-3.2 4,-2.1 2,-0.2 -1,-0.2 0.887 112.4 47.4 -64.0 -39.1 11.1 18.8 33.9 140 176 A M H X S+ 0 0 0 -4,-1.7 4,-2.4 -5,-0.3 -1,-0.2 0.949 113.5 48.7 -63.5 -44.8 12.3 16.6 36.7 141 177 A A H X>S+ 0 0 3 -4,-2.9 5,-1.8 2,-0.2 4,-1.4 0.904 109.5 52.8 -60.9 -41.7 15.2 19.0 37.4 142 178 A Q H ><5S+ 0 0 126 -4,-2.7 3,-0.5 -5,-0.2 -1,-0.2 0.940 112.4 44.0 -60.9 -46.8 12.8 21.9 37.3 143 179 A H H 3<5S+ 0 0 63 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.842 112.3 53.7 -67.6 -31.1 10.6 20.3 39.9 144 180 A A H 3<5S- 0 0 2 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.690 108.3-122.1 -78.6 -15.5 13.6 19.2 41.9 145 181 A G T <<5S+ 0 0 38 -4,-1.4 2,-0.3 -3,-0.5 -3,-0.2 0.768 74.0 107.4 80.2 23.1 15.1 22.7 42.1 146 182 A V S - 0 0 35 927,-2.5 3,-1.8 -2,-0.3 4,-0.1 -0.311 43.6-113.0 -65.7 147.5 20.3 22.2 37.3 148 184 A G G > S+ 0 0 22 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.725 109.6 68.1 -51.0 -30.3 19.4 19.9 34.4 149 185 A T G 3 S+ 0 0 56 1,-0.3 -1,-0.3 179,-0.1 926,-0.0 0.766 93.1 60.6 -68.4 -19.3 22.8 18.1 34.4 150 186 A H G < S+ 0 0 44 -3,-1.8 23,-3.1 23,-0.1 2,-0.4 0.382 90.5 87.0 -89.4 5.7 21.9 16.5 37.8 151 187 A A E < -K 172 0B 6 -3,-1.7 2,-0.4 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1,-0.3 -2,-0.1 0.745 127.9 57.1 -57.2 -25.3 2.4 8.7 21.3 162 198 A S T 3 S+ 0 0 45 -4,-0.2 -4,-0.5 -3,-0.1 -1,-0.3 0.167 77.5 122.8 -99.4 17.6 3.8 5.2 22.0 163 199 A E E < -G 157 0A 4 -3,-1.5 2,-0.5 -6,-0.2 -6,-0.2 -0.536 54.4-130.4 -87.7 150.8 7.1 6.1 23.8 164 200 A V E -G 156 0A 6 -8,-2.4 -8,-3.1 -2,-0.2 2,-0.6 -0.858 4.0-148.4-107.4 120.2 8.0 4.9 27.3 165 201 A L E -G 155 0A 10 -2,-0.5 2,-2.2 -10,-0.2 3,-0.2 -0.761 18.2-139.7 -79.2 120.5 9.3 7.1 30.1 166 202 A A >> + 0 0 0 -12,-2.6 3,-2.6 -2,-0.6 4,-0.6 -0.371 37.3 162.2 -80.1 62.0 11.6 5.0 32.2 167 203 A W G >4 + 0 0 60 -2,-2.2 3,-0.6 1,-0.3 -1,-0.2 0.749 66.8 72.3 -49.1 -24.4 10.3 6.3 35.5 168 204 A S G 34 S+ 0 0 57 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.742 106.9 31.5 -69.4 -22.6 12.0 3.3 37.0 169 205 A S G <4 S+ 0 0 22 -3,-2.6 -1,-0.2 -15,-0.1 -2,-0.2 0.291 83.9 135.0-117.0 7.6 15.4 4.6 36.4 170 206 A A << - 0 0 4 -3,-0.6 7,-1.6 -4,-0.6 2,-0.3 -0.385 33.9-176.3 -63.0 136.7 14.7 8.4 36.8 171 207 A M E -KL 152 176B 24 -19,-2.7 -19,-3.3 5,-0.3 2,-0.4 -0.982 22.9-169.2-143.5 136.2 17.4 9.9 39.0 172 208 A V E > S-KL 151 175B 0 3,-2.6 3,-1.6 -2,-0.3 -21,-0.2 -0.984 82.3 -12.8-131.7 127.2 18.2 13.3 40.5 173 209AA A T 3 S- 0 0 4 -23,-3.1 -22,-0.1 -2,-0.4 -1,-0.1 0.874 131.0 -52.2 50.2 40.7 21.6 14.0 42.1 174 209BA G T 3 S+ 0 0 18 -24,-0.4 -1,-0.3 1,-0.3 -23,-0.1 0.492 121.2 98.5 82.4 1.5 22.4 10.3 42.1 175 209CA M E < S-L 172 0B 47 -3,-1.6 -3,-2.6 2,-0.0 2,-0.3 -0.764 87.2 -86.4-115.2 163.7 19.2 9.3 43.8 176 209DA P E >> -L 171 0B 61 0, 0.0 4,-1.8 0, 0.0 3,-1.5 -0.551 45.3-119.6 -65.4 129.1 15.8 8.0 42.7 177 210AA V H >> S+ 0 0 6 -7,-1.6 4,-2.5 1,-0.3 3,-0.6 0.856 114.2 53.0 -43.2 -47.1 13.8 11.1 41.8 178 210BA A H 3> S+ 0 0 36 1,-0.3 4,-1.5 2,-0.2 -1,-0.3 0.854 107.3 51.3 -57.1 -39.8 11.2 10.1 44.5 179 211 A D H <> S+ 0 0 57 -3,-1.5 4,-1.6 2,-0.2 -1,-0.3 0.794 110.1 50.0 -69.9 -28.4 13.9 9.8 47.1 180 212 A F H S+ 0 0 0 -4,-2.5 5,-3.9 -5,-0.2 4,-0.5 0.830 111.4 52.3 -62.8 -31.3 11.8 14.9 46.5 182 214 A Q H <5S+ 0 0 157 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-3,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.921 113.9 47.4 -58.4 -44.8 3.1 15.5 39.4 193 225 A R H X S+ 0 0 77 -4,-1.3 4,-3.6 1,-0.2 -1,-0.2 0.911 107.6 55.4 -64.5 -43.7 4.5 12.7 37.2 194 226 A A H X S+ 0 0 59 -4,-1.9 4,-1.9 -5,-0.3 -1,-0.2 0.852 108.2 50.1 -56.6 -37.8 1.5 12.8 34.9 195 227 A K H X S+ 0 0 138 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.957 112.0 46.1 -65.5 -50.4 2.2 16.5 34.4 196 228 A I H X S+ 0 0 8 -4,-2.3 4,-3.7 1,-0.2 -2,-0.2 0.944 108.7 57.6 -53.6 -48.9 5.8 15.8 33.6 197 229 A D H X S+ 0 0 39 -4,-3.6 4,-2.6 1,-0.2 -1,-0.2 0.915 107.9 46.9 -48.2 -51.9 4.7 12.9 31.3 198 230 A E H < S+ 0 0 118 -4,-1.9 4,-0.4 2,-0.2 -1,-0.2 0.968 114.1 45.1 -55.5 -58.5 2.6 15.3 29.3 199 231 A G H >< S+ 0 0 26 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.913 113.0 53.7 -55.1 -44.6 5.3 18.0 29.0 200 232 A T H 3< S+ 0 0 0 -4,-3.7 -1,-0.2 1,-0.2 -2,-0.2 0.967 117.5 32.7 -51.7 -60.4 7.8 15.3 28.1 201 233 A R T 3< 0 0 76 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.215 360.0 360.0 -89.9 17.8 5.9 13.7 25.2 202 234 A N < 0 0 130 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.1 0.002 360.0 360.0 32.0 360.0 4.3 17.0 24.1 203 ! 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 0.0 204 246 A T 0 0 92 0, 0.0 4,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 125.0 8.1 25.1 16.9 205 247 A Y > + 0 0 102 1,-0.1 4,-1.1 2,-0.1 5,-0.1 -0.054 360.0 106.1-129.6 34.2 11.5 23.5 16.3 206 248 A Y H > S+ 0 0 22 2,-0.2 4,-2.6 3,-0.2 5,-0.2 0.914 83.1 47.1 -79.5 -44.7 14.0 25.0 18.7 207 249 A G H > S+ 0 0 1 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.920 116.2 43.9 -63.1 -45.9 14.3 22.0 21.0 208 250 A I H > S+ 0 0 32 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.864 111.9 55.1 -67.9 -36.5 14.8 19.6 18.2 209 251 A G H X S+ 0 0 0 -4,-1.1 4,-1.9 1,-0.2 -2,-0.2 0.968 111.5 43.0 -58.3 -52.0 17.1 22.0 16.4 210 252 A A H X S+ 0 0 10 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.862 113.8 52.1 -63.6 -37.1 19.3 22.1 19.5 211 253 A A H X S+ 0 0 12 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.888 107.3 51.5 -67.4 -42.4 19.1 18.4 20.1 212 254 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.901 110.0 51.4 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161.6 43.3 61.2 34.0 11.9 19.2 223 265 A R < - 0 0 35 -5,-2.0 24,-0.2 -6,-0.2 -1,-0.1 0.653 45.0-130.7 -90.6 -19.0 32.6 12.4 22.7 224 266 A R + 0 0 100 22,-0.9 774,-3.1 -6,-0.4 2,-0.3 0.960 42.6 178.3 62.4 52.0 31.1 9.0 23.7 225 267 A A E - I 0 246A 1 21,-1.9 21,-2.6 772,-0.2 2,-0.8 -0.659 31.1-126.4 -89.8 142.7 27.8 10.6 24.7 226 268 A V E + I 0 245A 12 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.787 42.5 163.8 -93.1 109.9 24.9 8.6 25.9 227 269 A L E - I 0 244A 27 17,-2.4 17,-2.6 -2,-0.8 2,-1.7 -0.960 45.3-127.5-129.9 141.5 21.9 9.5 23.8 228 270 A T E + I 0 243A 5 -2,-0.4 -99,-1.2 15,-0.3 -98,-0.2 -0.490 52.4 159.7 -85.9 67.2 18.6 7.7 23.3 229 271 A V E - I 0 242A 0 -2,-1.7 13,-1.3 13,-0.5 2,-0.4 -0.544 43.3-106.8 -87.0 156.4 18.9 7.7 19.4 230 272 A S E +FI 126 241A 0 -104,-1.9 -104,-2.8 11,-0.2 11,-0.3 -0.692 49.7 149.9 -85.8 131.0 16.9 5.4 17.1 231 273 A A E - I 0 240A 8 9,-2.3 9,-2.7 -2,-0.4 7,-0.1 -0.979 57.6 -73.4-150.8 156.2 18.8 2.5 15.5 232 274 A P E - I 0 239A 51 0, 0.0 7,-0.3 0, 0.0 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5,-0.2 -0.941 73.9 -70.3-165.0-178.9 49.8 63.3 21.6 757 222 C E H > S+ 0 0 138 -2,-0.3 4,-2.4 1,-0.2 5,-0.1 0.847 126.7 48.8 -54.3 -40.8 53.4 62.1 21.8 758 223 C Q H > S+ 0 0 134 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.877 110.9 48.6 -74.1 -37.7 53.1 61.3 25.5 759 224 C V H > S+ 0 0 23 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.925 115.6 46.4 -61.8 -43.6 49.8 59.4 25.1 760 225 C R H X S+ 0 0 72 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.861 110.2 52.1 -69.1 -34.5 51.5 57.5 22.3 761 226 C A H X S+ 0 0 60 -4,-2.4 4,-1.3 -5,-0.2 -1,-0.2 0.808 108.0 52.7 -72.1 -27.4 54.7 56.9 24.3 762 227 C K H X S+ 0 0 134 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.881 110.9 45.7 -74.0 -38.6 52.6 55.4 27.1 763 228 C I H X S+ 0 0 9 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.888 109.1 56.6 -66.3 -39.2 50.9 53.0 24.7 764 229 C D H X S+ 0 0 40 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.847 106.5 50.7 -62.8 -32.5 54.3 52.2 23.2 765 230 C E H < S+ 0 0 117 -4,-1.3 4,-0.4 1,-0.2 3,-0.3 0.908 109.2 49.7 -69.3 -43.2 55.4 51.2 26.7 766 231 C G H < S+ 0 0 21 -4,-1.7 3,-0.2 1,-0.2 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48.8 31.4 25.6 777 252 C A H X S+ 0 0 7 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.885 112.9 50.1 -66.2 -38.3 45.6 32.9 24.4 778 253 C A H X S+ 0 0 8 -4,-1.7 4,-2.3 -5,-0.2 5,-0.3 0.920 105.8 57.1 -65.2 -41.8 47.2 34.3 21.3 779 254 C L H X S+ 0 0 0 -4,-3.2 4,-1.8 1,-0.2 -1,-0.2 0.859 107.6 48.7 -55.0 -36.8 48.7 30.9 20.6 780 255 C A H X S+ 0 0 0 -4,-1.4 4,-3.1 2,-0.2 -1,-0.2 0.852 107.0 55.4 -72.7 -36.1 45.2 29.5 20.6 781 256 C R H X S+ 0 0 52 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.921 109.6 45.6 -62.6 -46.3 43.9 32.3 18.3 782 257 C I H X S+ 0 0 4 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.934 114.0 50.5 -61.6 -46.5 46.5 31.4 15.7 783 258 C T H X S+ 0 0 0 -4,-1.8 4,-2.8 -5,-0.3 3,-0.4 0.931 109.5 49.4 -56.8 -48.9 45.8 27.8 16.1 784 259 C E H X S+ 0 0 24 -4,-3.1 4,-2.5 1,-0.2 -1,-0.2 0.862 104.6 60.1 -61.6 -34.9 42.0 28.3 15.7 785 260 C A H <>S+ 0 0 4 -4,-2.0 5,-2.6 -5,-0.2 6,-0.4 0.896 112.2 39.3 -57.8 -39.4 42.8 30.3 12.6 786 261 C V H ><5S+ 0 0 5 -4,-1.5 3,-1.8 -3,-0.4 -2,-0.2 0.973 114.1 51.1 -75.5 -53.6 44.4 27.3 11.1 787 262 C L H 3<5S+ 0 0 4 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.844 122.2 33.5 -52.7 -39.9 41.9 24.6 12.4 788 263 C R T 3<5S- 0 0 20 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.329 103.7-128.7-100.4 5.3 39.0 26.6 11.0 789 264 C D T < 5 + 0 0 47 -3,-1.8 -3,-0.2 -5,-0.1 25,-0.2 0.959 46.1 167.2 46.8 67.2 40.8 28.0 8.0 790 265 C R < - 0 0 56 -5,-2.6 24,-0.2 23,-0.2 -1,-0.1 0.615 41.3-130.4 -97.9 -8.8 39.6 31.4 9.0 791 266 C R + 0 0 100 22,-1.0 -360,-2.5 -6,-0.4 2,-0.3 0.916 42.1 176.6 59.2 43.1 41.7 33.7 6.9 792 267 C A E - G 0 813G 17 21,-1.5 21,-2.6 -362,-0.2 2,-0.9 -0.614 32.9-126.4 -78.2 137.5 42.7 35.8 9.9 793 268 C V E + G 0 812G 13 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.784 43.8 165.5 -85.4 107.5 45.1 38.7 9.4 794 269 C L E - G 0 811G 27 17,-2.6 17,-2.2 -2,-0.9 2,-1.9 -0.967 44.6-128.6-129.3 138.8 47.9 38.1 12.0 795 270 C T E + G 0 810G 3 -2,-0.4 -99,-1.3 15,-0.2 -98,-0.2 -0.530 52.0 157.9 -85.8 70.9 51.4 39.5 12.4 796 271 C V E - G 0 809G 0 -2,-1.9 13,-1.4 13,-0.6 2,-0.5 -0.555 45.1-103.9 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0.857 132.6 47.0 -60.1 -38.1 44.3 25.9 7.1 816 296 C Q T 3 S- 0 0 155 1,-0.3 2,-0.4 -150,-0.0 -1,-0.3 0.329 115.4-119.0 -87.2 9.1 47.4 25.8 4.8 817 297 C G E < S+H 814 0G 0 -3,-1.6 -3,-2.4 -127,-0.1 2,-0.6 -0.768 82.2 21.1 93.3-136.7 49.2 28.3 7.0 818 298 C V E +H 813 0G 50 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.576 59.7 175.7 -73.1 114.1 50.3 31.6 5.5 819 299 C L E - 0 0 55 -7,-3.2 2,-0.3 -2,-0.6 -1,-0.2 0.769 65.3 -14.2 -89.6 -31.6 48.1 32.2 2.4 820 301 C S E -H 812 0G 34 -8,-0.9 -8,-1.8 2,-0.0 2,-0.4 -0.986 59.5-123.9-161.7 168.8 49.5 35.6 1.6 821 302 C T E -H 811 0G 39 -2,-0.3 2,-0.8 -10,-0.2 -10,-0.2 -0.972 11.0-155.1-122.7 133.5 51.5 38.5 3.0 822 303 C L - 0 0 16 -12,-2.7 -354,-0.0 -2,-0.4 -2,-0.0 -0.858 10.3-156.1-108.4 96.8 50.3 42.1 3.2 823 304 C H - 0 0 93 -2,-0.8 2,-0.1 -356,-0.1 -14,-0.0 -0.611 21.1-137.1 -72.1 113.6 53.3 44.4 3.2 824 305 C P - 0 0 28 0, 0.0 2,-0.9 0, 0.0 -1,-0.0 -0.405 14.3-112.3 -72.4 149.2 52.1 47.6 4.9 825 306 C K - 0 0 74 -2,-0.1 2,-0.2 -90,-0.0 -2,-0.0 -0.736 45.4-172.0 -81.6 107.2 52.9 51.1 3.6 826 307 C L - 0 0 30 -2,-0.9 2,-0.1 1,-0.1 -93,-0.1 -0.581 26.0-103.8-101.3 160.4 55.1 52.6 6.3 827 308 C T > - 0 0 57 -2,-0.2 4,-2.8 1,-0.1 5,-0.3 -0.385 42.5-102.3 -72.5 161.4 56.5 56.0 6.8 828 309 C G H > S+ 0 0 61 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.939 124.2 51.0 -48.0 -52.5 60.2 56.5 5.9 829 310 C D H > S+ 0 0 111 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.886 111.1 47.0 -54.7 -45.5 61.1 56.4 9.6 830 311 C E H > S+ 0 0 18 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.930 112.1 48.8 -64.9 -46.4 59.2 53.1 10.2 831 312 C Q H X S+ 0 0 53 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.865 112.0 52.0 -60.4 -34.0 60.6 51.4 7.2 832 313 C Q H X S+ 0 0 104 -4,-2.3 4,-2.2 -5,-0.3 -2,-0.2 0.938 110.2 46.9 -66.5 -48.7 64.0 52.6 8.4 833 314 C K H X S+ 0 0 114 -4,-2.6 4,-1.4 1,-0.2 -2,-0.2 0.805 111.5 52.7 -65.5 -28.8 63.4 51.1 11.8 834 315 C L H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.870 107.9 49.3 -73.5 -41.4 62.2 47.9 10.3 835 316 C E H X S+ 0 0 99 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.899 109.6 51.1 -67.3 -42.6 65.2 47.4 8.1 836 317 C Q H X S+ 0 0 113 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.888 109.2 53.0 -56.9 -39.6 67.5 48.0 11.1 837 318 C S H X S+ 0 0 0 -4,-1.4 4,-1.4 1,-0.2 -2,-0.2 0.921 108.7 48.7 -62.4 -45.1 65.4 45.4 12.9 838 319 C A H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.843 106.8 57.7 -61.3 -36.1 66.0 43.0 10.0 839 320 C G H X S+ 0 0 29 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.946 102.4 53.1 -61.3 -49.4 69.8 43.8 10.2 840 321 C V H X S+ 0 0 63 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.899 111.9 45.8 -48.9 -45.6 70.0 42.7 13.8 841 322 C L H X S+ 0 0 1 -4,-1.4 4,-3.2 1,-0.2 -1,-0.2 0.894 109.5 52.3 -73.1 -40.4 68.4 39.4 12.8 842 323 C R H < S+ 0 0 108 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.873 106.5 59.8 -55.6 -35.1 70.6 38.9 9.8 843 324 C G H < S+ 0 0 64 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.911 112.1 34.0 -64.3 -46.1 73.4 39.5 12.3 844 325 C F H < 0 0 68 -4,-1.6 -2,-0.2 -5,-0.1 -1,-0.2 0.934 360.0 360.0 -68.5 -46.8 72.5 36.6 14.5 845 326 C K < 0 0 167 -4,-3.2 -168,-0.0 -5,-0.2 -40,-0.0 0.081 360.0 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