==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 29-JUN-09 3I23 . COMPND 2 MOLECULE: OXIDOREDUCTASE, GFO/IDH/MOCA FAMILY; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR J.SEETHARAMAN,M.SU,F.FOROUHAR,H.JANJUA,R.XIAO,C.CICCOSANTI, . 696 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28931.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 478 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 94 13.5 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 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 47 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 157 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.9 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 6 3 1 0 2 0 3 0 5 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 2 2 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 . 2 1 1 6 2 2 2 1 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 2 0 0 1 1 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 0 197 0, 0.0 2,-0.3 0, 0.0 312,-0.1 0.000 360.0 360.0 360.0 12.4 24.6 25.8 -46.7 2 2 A T - 0 0 23 27,-0.0 2,-0.6 311,-0.0 26,-0.2 -0.967 360.0-123.7-155.9 138.1 23.2 28.6 -44.4 3 3 A V E -a 28 0A 1 24,-2.0 26,-1.2 -2,-0.3 2,-0.8 -0.760 16.4-144.9 -91.9 119.4 20.0 28.9 -42.3 4 4 A K E +a 29 0A 40 -2,-0.6 63,-2.8 61,-0.3 64,-1.7 -0.696 35.1 172.9 -80.6 109.2 17.7 31.9 -43.1 5 5 A X E -ab 30 68A 0 24,-3.4 26,-2.9 -2,-0.8 27,-0.6 -0.749 20.5-168.6-121.9 167.7 16.3 32.9 -39.7 6 6 A G E -ab 32 69A 0 62,-1.6 64,-1.6 -2,-0.2 2,-0.4 -0.819 17.6-123.8-140.0 179.2 14.2 35.6 -38.1 7 7 A F E -ab 33 70A 0 25,-2.0 27,-3.1 -2,-0.3 2,-1.3 -0.984 2.0-153.5-138.5 126.8 13.3 36.8 -34.6 8 8 A I E S+ab 34 71A 4 62,-3.8 64,-2.3 -2,-0.4 27,-0.2 -0.730 83.3 18.9 -94.1 85.2 9.9 37.3 -32.9 9 9 A G - 0 0 3 25,-1.7 26,-0.2 -2,-1.3 25,-0.2 -0.097 53.7-152.4 125.7 135.5 11.0 40.0 -30.4 10 10 A F + 0 0 10 23,-0.1 29,-0.1 -2,-0.1 25,-0.1 -0.073 53.7 132.3-123.7 29.2 13.9 42.4 -30.1 11 11 A G S > S- 0 0 31 61,-0.5 4,-1.0 1,-0.1 5,-0.1 0.144 78.4 -87.0 -68.0-169.6 13.8 42.6 -26.3 12 12 A K H > S+ 0 0 177 1,-0.2 4,-1.4 2,-0.2 5,-0.3 0.840 127.0 60.6 -71.9 -30.5 16.8 42.2 -24.0 13 13 A S H >>S+ 0 0 39 1,-0.2 4,-1.6 2,-0.2 5,-0.6 0.908 108.6 41.4 -61.0 -45.4 16.4 38.5 -23.9 14 14 A A H 4>S+ 0 0 0 58,-0.4 5,-2.2 1,-0.2 -1,-0.2 0.733 117.8 51.9 -73.6 -21.8 16.9 38.3 -27.7 15 15 A N H <5S+ 0 0 45 -4,-1.0 -2,-0.2 3,-0.2 -1,-0.2 0.567 114.5 36.7 -92.0 -12.7 19.7 40.8 -27.3 16 16 A R H <5S+ 0 0 89 -4,-1.4 -3,-0.2 -3,-0.4 -2,-0.2 0.736 129.2 20.6-110.9 -29.7 21.7 39.1 -24.6 17 17 A Y T <5S+ 0 0 38 -4,-1.6 -3,-0.2 -5,-0.3 -2,-0.1 0.639 127.1 36.6-114.5 -17.1 21.6 35.4 -25.3 18 18 A H T >>< S+ 0 0 2 -4,-2.4 3,-0.7 1,-0.2 6,-0.3 0.833 106.3 54.7 -61.8 -38.5 24.0 34.1 -33.9 23 23 A X T 3< S+ 0 0 64 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.1 0.793 102.7 55.3 -69.7 -29.8 25.8 37.1 -35.5 24 24 A I T 3 S+ 0 0 69 -3,-0.3 2,-0.7 -4,-0.2 -1,-0.2 0.564 91.3 88.5 -81.9 -8.0 29.3 35.5 -35.1 25 25 A R X - 0 0 41 -3,-0.7 3,-1.5 -4,-0.4 -1,-0.0 -0.834 57.4-164.4-100.6 116.5 28.3 32.4 -37.0 26 26 A E T 3 S+ 0 0 194 -2,-0.7 -1,-0.1 1,-0.3 -3,-0.1 0.444 91.3 67.9 -71.3 -2.0 28.7 32.4 -40.7 27 27 A T T 3 S+ 0 0 49 -25,-0.1 -24,-2.0 -5,-0.1 -1,-0.3 0.634 97.4 63.4 -89.9 -18.2 26.5 29.3 -40.7 28 28 A L E < -a 3 0A 14 -3,-1.5 2,-0.3 -6,-0.3 -24,-0.1 -0.622 62.2-167.0-104.7 164.8 23.6 31.5 -39.6 29 29 A E E -a 4 0A 77 -26,-1.2 -24,-3.4 -2,-0.2 2,-0.7 -0.881 8.2-155.1-155.4 115.3 21.8 34.4 -41.3 30 30 A V E +a 5 0A 18 -2,-0.3 -24,-0.2 -26,-0.2 22,-0.1 -0.859 22.7 162.7 -98.3 116.5 19.4 36.8 -39.7 31 31 A K E + 0 0 62 -26,-2.9 21,-3.2 -2,-0.7 2,-0.4 0.903 59.4 22.2 -95.5 -66.5 17.0 38.4 -42.1 32 32 A T E -ac 6 52A 4 -27,-0.6 -25,-2.0 19,-0.2 2,-0.4 -0.899 55.4-162.8-117.3 136.2 14.0 39.9 -40.2 33 33 A I E -ac 7 53A 1 19,-2.4 21,-1.3 -2,-0.4 2,-0.6 -0.899 13.1-155.7-107.6 135.5 13.6 41.0 -36.6 34 34 A F E +ac 8 54A 22 -27,-3.1 -25,-1.7 -2,-0.4 2,-0.4 -0.872 29.0 144.5-123.4 106.8 10.1 41.5 -35.3 35 35 A D > - 0 0 36 19,-1.0 3,-0.7 -2,-0.6 19,-0.1 -0.993 42.7-142.5-132.4 137.7 9.4 43.8 -32.4 36 36 A L T 3 S+ 0 0 109 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.857 106.1 26.5 -68.4 -31.6 6.1 45.8 -32.2 37 37 A H T 3 S- 0 0 157 -3,-0.1 -1,-0.3 2,-0.0 -27,-0.0 -0.653 90.1-172.8-131.3 73.8 8.1 48.6 -30.7 38 38 A V < - 0 0 34 -3,-0.7 2,-0.4 -2,-0.3 -27,-0.0 -0.049 20.1-122.9 -62.1 166.5 11.7 48.2 -32.0 39 39 A N > - 0 0 89 1,-0.1 4,-1.5 -29,-0.1 5,-0.1 -0.972 11.7-156.0-118.3 131.2 14.7 50.3 -30.8 40 40 A E H > S+ 0 0 89 -2,-0.4 4,-1.9 2,-0.2 -1,-0.1 0.851 88.0 45.8 -75.4 -41.2 16.8 52.3 -33.3 41 41 A K H 4 S+ 0 0 160 2,-0.2 -1,-0.2 1,-0.2 -2,-0.0 0.796 118.1 44.4 -75.7 -27.1 20.2 52.7 -31.6 42 42 A A H 4 S+ 0 0 37 2,-0.2 4,-0.4 1,-0.1 -2,-0.2 0.886 122.0 38.6 -79.3 -42.5 20.3 49.1 -30.6 43 43 A A H >X S+ 0 0 0 -4,-1.5 4,-2.8 1,-0.2 3,-0.9 0.740 96.5 85.9 -77.4 -25.7 19.1 48.0 -34.0 44 44 A A H 3X S+ 0 0 41 -4,-1.9 4,-1.4 1,-0.3 -1,-0.2 0.887 93.0 43.2 -42.4 -52.1 21.3 50.7 -35.7 45 45 A P H 34 S+ 0 0 66 0, 0.0 -1,-0.3 0, 0.0 -2,-0.2 0.796 114.6 52.0 -68.2 -26.0 24.3 48.4 -35.7 46 46 A F H X4>S+ 0 0 32 -3,-0.9 5,-2.1 -4,-0.4 3,-1.3 0.880 107.2 49.3 -76.1 -41.1 22.2 45.4 -36.8 47 47 A K H ><5S+ 0 0 106 -4,-2.8 3,-1.7 1,-0.3 -1,-0.2 0.831 105.3 59.3 -66.3 -33.1 20.6 47.2 -39.8 48 48 A E T 3<5S+ 0 0 172 -4,-1.4 -1,-0.3 -5,-0.4 -2,-0.2 0.509 100.8 57.4 -72.4 -5.0 24.0 48.3 -40.9 49 49 A K T < 5S- 0 0 148 -3,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.363 130.3 -97.2-103.0 -1.6 24.8 44.6 -41.0 50 50 A G T < 5S+ 0 0 65 -3,-1.7 -3,-0.2 1,-0.3 2,-0.2 0.404 76.0 148.0 99.7 -0.8 22.0 44.1 -43.5 51 51 A V < - 0 0 9 -5,-2.1 2,-0.5 -6,-0.1 -1,-0.3 -0.476 40.0-139.3 -71.1 135.7 19.5 43.0 -40.9 52 52 A N E -c 32 0A 72 -21,-3.2 -19,-2.4 -2,-0.2 2,-0.3 -0.846 16.1-162.5-102.8 129.9 15.9 43.9 -41.7 53 53 A F E +c 33 0A 19 -2,-0.5 2,-0.3 -21,-0.2 -19,-0.2 -0.754 16.3 156.1-109.7 156.2 13.6 45.2 -39.1 54 54 A T E -c 34 0A 22 -21,-1.3 -19,-1.0 -2,-0.3 -2,-0.0 -0.949 42.4-147.0-173.2 153.5 9.8 45.5 -39.0 55 55 A A S S+ 0 0 55 -2,-0.3 2,-0.7 -21,-0.2 -21,-0.1 0.116 78.0 101.5-110.1 13.7 6.7 45.7 -36.8 56 56 A D > - 0 0 74 1,-0.1 3,-0.5 -21,-0.0 4,-0.4 -0.901 56.2-166.8-103.6 107.0 4.7 43.8 -39.5 57 57 A L T >> S+ 0 0 32 -2,-0.7 4,-2.2 1,-0.2 3,-1.1 0.842 85.0 52.6 -63.4 -39.6 4.4 40.2 -38.5 58 58 A N H 3> S+ 0 0 94 1,-0.3 4,-2.6 2,-0.2 5,-0.4 0.705 96.5 68.7 -72.0 -19.0 3.2 38.8 -41.8 59 59 A E H <4 S+ 0 0 93 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.2 0.728 111.8 34.1 -69.4 -19.7 6.2 40.4 -43.5 60 60 A L H <4 S+ 0 0 0 -3,-1.1 -2,-0.2 -4,-0.4 -1,-0.2 0.769 120.3 47.5-101.0 -38.5 8.2 37.9 -41.5 61 61 A L H < S+ 0 0 24 -4,-2.2 -3,-0.2 1,-0.2 -2,-0.2 0.791 115.9 43.6 -75.9 -30.4 5.8 34.9 -41.6 62 62 A T S < S+ 0 0 100 -4,-2.6 -1,-0.2 -5,-0.2 -3,-0.2 0.709 82.9 114.2 -86.4 -21.7 5.0 35.2 -45.3 63 63 A D > - 0 0 23 -5,-0.4 3,-0.7 1,-0.2 -31,-0.0 -0.322 54.5-162.1 -51.2 110.2 8.7 35.7 -46.1 64 64 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 0.726 80.3 62.8 -71.7 -23.9 9.3 32.4 -48.1 65 65 A E T 3 S+ 0 0 107 2,-0.0 2,-0.3 -60,-0.0 -61,-0.3 0.634 87.8 85.8 -79.0 -12.5 13.1 32.5 -47.7 66 66 A I < + 0 0 3 -3,-0.7 -61,-0.2 -6,-0.2 3,-0.1 -0.694 41.6 164.0 -91.7 140.8 13.1 32.2 -43.9 67 67 A E + 0 0 53 -63,-2.8 24,-3.1 -2,-0.3 2,-0.3 0.590 57.8 57.5-126.1 -25.0 12.8 28.8 -42.2 68 68 A L E -bd 5 91A 3 -64,-1.7 -62,-1.6 22,-0.2 2,-0.3 -0.864 56.2-177.3-114.1 148.8 13.8 29.3 -38.6 69 69 A I E -bd 6 92A 0 22,-1.8 24,-3.0 -2,-0.3 2,-0.4 -0.970 11.7-156.4-148.8 130.4 12.3 31.6 -36.0 70 70 A T E -bd 7 93A 0 -64,-1.6 -62,-3.8 -2,-0.3 2,-0.6 -0.864 11.0-147.5-106.3 137.5 13.1 32.4 -32.4 71 71 A I E +bd 8 94A 0 22,-2.5 24,-1.6 -2,-0.4 -62,-0.2 -0.921 28.5 159.3-107.2 115.3 10.5 33.8 -29.9 72 72 A C + 0 0 7 -64,-2.3 -61,-0.5 -2,-0.6 -58,-0.4 -0.255 39.1 112.5-127.6 42.8 12.0 36.1 -27.3 73 73 A T S S- 0 0 32 1,-0.2 5,-0.1 -65,-0.1 -64,-0.1 -0.482 76.8 -47.1-107.9 178.6 8.8 37.9 -26.3 74 74 A P >> - 0 0 80 0, 0.0 3,-2.2 0, 0.0 4,-0.6 -0.092 57.6-111.1 -48.4 144.0 6.7 38.0 -23.1 75 75 A A G >4 S+ 0 0 59 1,-0.3 3,-0.5 2,-0.2 4,-0.3 0.726 113.1 59.0 -46.8 -34.3 5.9 34.6 -21.5 76 76 A H G 34 S+ 0 0 160 1,-0.2 -1,-0.3 2,-0.1 4,-0.3 0.587 101.3 53.6 -78.3 -11.1 2.2 34.8 -22.3 77 77 A T G <> S+ 0 0 37 -3,-2.2 4,-1.8 1,-0.1 5,-0.3 0.573 81.4 92.4 -99.0 -10.3 2.7 35.1 -26.1 78 78 A H H S+ 0 0 23 -4,-0.3 4,-1.1 -3,-0.2 -1,-0.2 0.938 113.8 40.5 -72.8 -46.0 2.0 29.5 -27.3 80 80 A D H > S+ 0 0 78 -4,-0.3 4,-2.8 2,-0.2 -2,-0.2 0.765 114.0 52.7 -74.3 -27.2 0.2 31.5 -30.0 81 81 A L H X S+ 0 0 25 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.909 110.1 48.1 -73.6 -40.7 3.3 32.7 -31.7 82 82 A A H X S+ 0 0 0 -4,-1.3 4,-1.8 -5,-0.3 -2,-0.2 0.797 114.2 49.2 -66.4 -27.7 4.7 29.1 -31.9 83 83 A K H X S+ 0 0 75 -4,-1.1 4,-1.6 2,-0.2 -2,-0.2 0.941 112.6 45.1 -75.1 -50.3 1.2 28.2 -33.3 84 84 A Q H X S+ 0 0 83 -4,-2.8 4,-1.4 1,-0.2 -2,-0.2 0.852 116.2 48.4 -61.6 -36.3 1.2 31.0 -35.9 85 85 A A H <>S+ 0 0 1 -4,-2.7 5,-1.7 2,-0.2 4,-0.3 0.879 104.9 55.3 -73.4 -43.0 4.8 30.2 -36.9 86 86 A I H ><5S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.2 -1,-0.2 0.898 109.2 50.5 -57.6 -40.5 4.4 26.4 -37.3 87 87 A L H 3<5S+ 0 0 93 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.903 98.5 63.0 -63.9 -44.2 1.6 27.2 -39.7 88 88 A A T 3<5S- 0 0 34 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.564 122.7-108.2 -59.0 -6.3 3.7 29.6 -41.8 89 89 A G T < 5S+ 0 0 39 -3,-1.1 2,-0.3 -4,-0.3 -3,-0.2 0.736 76.0 127.7 86.0 25.8 5.8 26.5 -42.4 90 90 A K < - 0 0 18 -5,-1.7 2,-0.3 27,-0.1 -1,-0.3 -0.840 59.3-118.9-118.8 154.5 8.8 27.4 -40.3 91 91 A S E -d 68 0A 12 -24,-3.1 -22,-1.8 -2,-0.3 2,-0.4 -0.656 39.1-153.9 -83.5 140.8 10.8 25.7 -37.5 92 92 A V E -de 69 119A 2 26,-2.2 28,-1.6 -2,-0.3 2,-0.4 -0.943 21.9-152.1-133.5 148.3 10.8 27.6 -34.2 93 93 A I E -de 70 120A 2 -24,-3.0 -22,-2.5 -2,-0.4 2,-0.5 -0.896 20.2-162.5-105.2 131.0 12.8 28.2 -31.0 94 94 A V E -de 71 121A 0 26,-1.6 28,-2.4 -2,-0.4 -22,-0.1 -0.943 7.8-146.4-125.4 117.4 10.8 29.1 -27.9 95 95 A E - 0 0 20 -24,-1.6 28,-0.1 -2,-0.5 -22,-0.1 -0.236 56.4 -32.7 -66.5 164.5 12.3 30.7 -24.8 96 96 A K S S+ 0 0 91 26,-0.3 -1,-0.1 78,-0.1 2,-0.1 -0.404 122.8 44.1 -69.3 139.3 10.7 29.8 -21.4 97 97 A P - 0 0 34 0, 0.0 3,-0.1 0, 0.0 -19,-0.1 0.521 68.3-167.3 -81.7 148.5 7.9 29.1 -20.9 98 98 A F S S- 0 0 9 1,-0.3 2,-0.3 -2,-0.1 -16,-0.2 0.994 73.2 -14.0 -60.0 -58.2 7.5 26.9 -23.9 99 99 A C - 0 0 10 1,-0.1 -1,-0.3 -5,-0.1 6,-0.1 -0.973 60.5-116.6-144.7 156.9 3.7 26.9 -23.4 100 100 A D S S+ 0 0 94 -2,-0.3 2,-0.3 -3,-0.1 3,-0.1 0.780 100.5 28.1 -64.1 -27.8 1.1 27.9 -20.8 101 101 A T S > S- 0 0 40 1,-0.1 4,-2.3 -3,-0.0 3,-0.3 -0.964 71.3-127.7-137.6 156.0 -0.0 24.2 -20.5 102 102 A L H > S+ 0 0 33 -2,-0.3 4,-2.0 1,-0.2 5,-0.2 0.905 114.7 56.8 -61.6 -41.7 1.4 20.8 -21.0 103 103 A E H > S+ 0 0 153 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.793 109.2 44.8 -61.4 -31.0 -1.6 20.1 -23.3 104 104 A H H > S+ 0 0 49 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.846 108.5 56.7 -79.6 -36.7 -0.6 23.1 -25.4 105 105 A A H X S+ 0 0 0 -4,-2.3 4,-1.0 1,-0.2 -2,-0.2 0.830 110.5 45.5 -62.0 -32.1 3.0 21.9 -25.3 106 106 A E H X S+ 0 0 92 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.880 106.0 60.4 -76.3 -41.2 1.8 18.7 -26.8 107 107 A E H >X S+ 0 0 52 -4,-1.5 4,-1.8 1,-0.2 3,-1.0 0.961 103.9 49.6 -48.2 -61.6 -0.3 20.4 -29.3 108 108 A L H 3X S+ 0 0 0 -4,-2.3 4,-1.4 1,-0.3 -1,-0.2 0.843 108.7 52.5 -48.3 -42.5 2.7 22.1 -30.8 109 109 A F H 3X S+ 0 0 17 -4,-1.0 4,-1.4 2,-0.2 -1,-0.3 0.834 106.4 52.6 -66.8 -31.2 4.6 18.8 -31.1 110 110 A A H S+ 0 0 10 -4,-1.4 5,-1.6 -5,-0.2 -1,-0.2 0.882 111.7 42.8 -68.0 -35.6 5.7 19.8 -35.7 113 113 A Q H ><5S+ 0 0 151 -4,-1.4 3,-0.7 3,-0.2 -2,-0.3 0.948 117.5 47.1 -70.6 -51.3 4.8 16.4 -37.0 114 114 A E H 3<5S+ 0 0 137 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.978 119.9 33.8 -53.5 -73.0 1.9 17.8 -39.1 115 115 A K T 3<5S- 0 0 84 -4,-2.2 -1,-0.3 1,-0.1 -2,-0.2 0.374 109.3-125.3 -68.2 6.2 3.5 20.7 -40.8 116 116 A G T < 5 + 0 0 63 -3,-0.7 2,-0.3 1,-0.2 -3,-0.2 0.869 66.0 127.1 49.7 45.8 6.7 18.6 -40.8 117 117 A V < - 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0 0 157 -2,-0.5 3,-0.0 -18,-0.1 -18,-0.0 -0.510 35.4-115.8 -64.5 126.4 37.5 27.1 17.1 645 296 B T - 0 0 5 -2,-0.3 -24,-0.4 1,-0.1 -166,-0.1 -0.488 24.4-117.6 -70.5 123.2 35.8 23.7 17.5 646 297 B P - 0 0 31 0, 0.0 -164,-0.2 0, 0.0 -165,-0.2 -0.305 46.2 -92.9 -55.5 143.9 34.5 23.1 21.1 647 298 B V - 0 0 70 1,-0.1 2,-0.4 -27,-0.1 -27,-0.2 -0.353 38.7-120.8 -64.4 137.4 36.3 20.1 22.5 648 299 B G + 0 0 1 -29,-3.0 2,-0.2 -3,-0.1 -171,-0.2 -0.679 43.0 157.4 -83.1 128.3 34.5 16.8 22.0 649 300 B D > - 0 0 36 -173,-1.2 3,-1.5 -2,-0.4 4,-0.1 -0.766 27.4-173.0-155.7 103.5 33.7 14.9 25.2 650 301 B Y T > S+ 0 0 2 1,-0.3 3,-1.5 -2,-0.2 4,-0.5 0.648 85.5 75.6 -69.5 -14.6 31.0 12.3 25.5 651 302 B G T >> S+ 0 0 0 1,-0.3 4,-1.0 2,-0.2 3,-0.9 0.732 76.8 76.2 -68.7 -20.1 31.7 12.3 29.2 652 303 B R H <> S+ 0 0 109 -3,-1.5 4,-1.8 1,-0.3 -1,-0.3 0.684 82.5 65.9 -63.7 -17.8 29.8 15.6 29.3 653 304 B Y H <> S+ 0 0 0 -3,-1.5 4,-1.6 1,-0.2 -1,-0.3 0.907 104.7 44.9 -67.4 -39.8 26.6 13.6 29.1 654 305 B Y H <> S+ 0 0 2 -3,-0.9 4,-0.9 -4,-0.5 -2,-0.2 0.687 108.0 56.3 -75.3 -22.9 27.5 12.2 32.5 655 306 B D H X S+ 0 0 47 -4,-1.0 4,-2.0 2,-0.2 -1,-0.2 0.888 108.0 49.8 -73.9 -39.8 28.4 15.6 33.8 656 307 B A H X S+ 0 0 25 -4,-1.8 4,-0.9 1,-0.2 -2,-0.2 0.885 108.1 51.7 -62.2 -44.0 24.9 16.8 32.8 657 308 B V H X S+ 0 0 7 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.791 108.4 54.0 -63.2 -30.3 23.3 13.8 34.6 658 309 B Y H X>S+ 0 0 39 -4,-0.9 4,-3.5 2,-0.2 5,-0.6 0.923 105.4 50.5 -70.8 -45.9 25.4 14.8 37.7 659 310 B E H <5S+ 0 0 80 -4,-2.0 6,-3.0 1,-0.2 -1,-0.2 0.690 113.6 48.3 -65.6 -18.8 24.0 18.4 37.6 660 311 B T H X5S+ 0 0 20 -4,-0.9 4,-0.7 4,-0.3 -2,-0.2 0.860 120.3 34.2 -88.3 -40.1 20.5 16.8 37.4 661 312 B L H <5S+ 0 0 45 -4,-2.1 -2,-0.2 2,-0.2 -3,-0.2 0.867 130.4 30.5 -82.3 -41.5 21.0 14.3 40.3 662 313 B K T <5S+ 0 0 64 -4,-3.5 -3,-0.2 -5,-0.2 -1,-0.1 0.630 135.2 26.6 -94.5 -15.2 23.3 16.3 42.6 663 314 B N T 4 - 0 0 37 -2,-0.7 4,-3.1 1,-0.1 5,-0.3 -0.472 29.2-111.9 -89.1 161.0 13.6 15.5 27.7 671 322 B K H > S+ 0 0 79 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.873 121.2 50.0 -56.0 -38.6 10.5 13.2 27.4 672 323 B E H > S+ 0 0 114 2,-0.2 4,-2.5 3,-0.2 5,-0.3 0.922 111.8 44.9 -66.3 -50.3 9.6 15.4 24.4 673 324 B Q H > S+ 0 0 32 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.948 118.2 44.0 -60.7 -49.7 12.9 15.1 22.7 674 325 B A H X S+ 0 0 3 -4,-3.1 4,-1.7 1,-0.2 -2,-0.2 0.955 117.1 44.6 -62.1 -50.6 13.2 11.4 23.3 675 326 B L H X S+ 0 0 20 -4,-2.6 4,-1.4 -5,-0.3 -1,-0.2 0.866 112.2 51.1 -63.4 -39.3 9.6 10.6 22.3 676 327 B T H X S+ 0 0 5 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.871 106.9 54.8 -66.7 -37.8 9.6 12.8 19.2 677 328 B N H X S+ 0 0 2 -4,-1.8 4,-1.8 -5,-0.3 -1,-0.2 0.927 111.4 44.6 -60.5 -44.6 12.7 11.2 17.9 678 329 B I H X S+ 0 0 19 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.746 109.6 56.5 -72.5 -25.0 11.1 7.8 18.2 679 330 B E H X S+ 0 0 27 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.940 113.1 39.6 -70.5 -47.0 7.9 9.0 16.6 680 331 B I H X S+ 0 0 0 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.788 112.4 56.4 -71.0 -33.1 9.7 10.2 13.5 681 332 B L H >< S+ 0 0 5 -4,-1.8 3,-0.5 -5,-0.2 4,-0.3 0.955 116.8 35.3 -64.4 -50.9 12.0 7.2 13.3 682 333 B E H >< S+ 0 0 46 -4,-1.7 3,-1.5 1,-0.2 -2,-0.2 0.868 110.8 62.3 -71.1 -38.7 9.1 4.8 13.3 683 334 B A H >< S+ 0 0 8 -4,-2.4 3,-1.0 1,-0.3 4,-0.3 0.674 92.6 67.2 -62.0 -18.6 6.8 7.1 11.2 684 335 B G T << S+ 0 0 3 -4,-0.8 3,-0.3 -3,-0.5 -1,-0.3 0.746 102.2 45.3 -74.6 -23.0 9.4 6.8 8.3 685 336 B F T < S+ 0 0 73 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.2 -0.032 85.5 93.3-108.5 28.5 8.6 3.2 7.8 686 337 B L S < S+ 0 0 114 -3,-1.0 -1,-0.2 1,-0.2 -2,-0.1 0.677 98.5 12.3 -91.8 -20.5 4.8 3.5 8.0 687 338 B N S S- 0 0 114 -3,-0.3 -1,-0.2 -4,-0.3 4,-0.1 -0.963 98.1 -73.2-150.2 161.9 4.5 3.8 4.2 688 339 B P - 0 0 113 0, 0.0 -2,-0.0 0, 0.0 -3,-0.0 -0.282 69.7 -70.9 -61.7 140.2 6.8 3.4 1.1 689 340 B S S S+ 0 0 42 -143,-0.2 -144,-0.2 2,-0.1 2,-0.1 -0.514 109.2 46.7 -81.2 145.2 9.5 5.9 0.4 690 341 B P S S+ 0 0 14 0, 0.0 2,-0.3 0, 0.0 -145,-0.2 0.527 83.5 153.0 -81.1 152.2 9.5 8.7 -0.4 691 342 B S E -X 544 0E 16 -147,-1.4 -147,-3.1 -2,-0.1 2,-0.4 -0.923 39.3-132.9-141.6 166.1 6.8 9.9 2.0 692 343 B V E -X 543 0E 50 -2,-0.3 2,-0.4 -149,-0.3 -149,-0.3 -0.970 23.4-165.7-120.0 134.1 5.5 12.9 3.8 693 344 B Y E -X 542 0E 58 -151,-3.5 -151,-2.4 -2,-0.4 2,-0.6 -0.961 9.9-147.7-126.2 141.5 4.6 12.8 7.5 694 345 B H E -X 541 0E 124 -2,-0.4 -153,-0.2 -153,-0.2 -154,-0.1 -0.922 14.5-147.0-114.9 118.9 2.6 15.2 9.8 695 346 B L - 0 0 23 -155,-2.2 2,-0.0 -2,-0.6 -155,-0.0 -0.183 10.6-133.8 -72.4 166.0 3.4 15.6 13.5 696 347 B K 0 0 162 1,-0.2 -1,-0.1 -155,-0.0 0, 0.0 0.097 360.0 360.0 -98.8-151.3 0.9 16.3 16.3 697 348 B E 0 0 198 -2,-0.0 -1,-0.2 0, 0.0 -159,-0.1 0.691 360.0 360.0 28.1 360.0 1.0 18.7 19.3