==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 26-JUN-12 4FR1 . COMPND 2 MOLECULE: QUEUINE TRNA-RIBOSYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ZYMOMONAS MOBILIS SUBSP. MOBILIS; . AUTHOR F.IMMEKUS,G.KLEBE . 337 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13797.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 235 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 5.6 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 17 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 125 37.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.4 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 1 2 3 1 1 1 0 2 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 RESIDUES PER ALPHA HELIX . 1 3 3 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 PARALLEL BRIDGES PER LADDER . 0 1 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 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 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 11 A R 0 0 171 0, 0.0 22,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 161.7 -8.7 -10.3 -26.6 2 12 A P - 0 0 62 0, 0.0 3,-0.2 0, 0.0 152,-0.0 -0.341 360.0-103.8 -75.1 166.7 -10.0 -8.3 -29.5 3 13 A R S S- 0 0 71 1,-0.3 20,-0.5 19,-0.2 2,-0.3 0.936 102.7 -9.0 -54.0 -47.7 -9.2 -4.6 -30.2 4 14 A F E +A 22 0A 30 18,-0.2 2,-0.3 19,-0.1 -1,-0.3 -0.902 66.7 160.9-159.3 125.1 -12.7 -3.7 -29.0 5 15 A S E -A 21 0A 59 16,-1.6 16,-3.0 -2,-0.3 2,-0.5 -0.931 15.0-164.8-147.3 125.1 -15.8 -5.7 -28.1 6 16 A F E +A 20 0A 30 -2,-0.3 2,-0.4 14,-0.2 14,-0.2 -0.927 11.7 179.9-110.5 123.5 -18.7 -4.6 -26.0 7 17 A S E -A 19 0A 52 12,-2.5 12,-2.5 -2,-0.5 2,-0.6 -0.980 19.9-144.2-125.6 136.1 -21.1 -7.2 -24.7 8 18 A I E +A 18 0A 52 -2,-0.4 10,-0.3 10,-0.2 3,-0.1 -0.863 17.6 177.6-101.0 119.8 -24.2 -6.6 -22.6 9 19 A A E + 0 0 87 8,-2.1 2,-0.3 -2,-0.6 9,-0.2 0.753 64.3 8.0 -94.5 -29.7 -24.8 -9.3 -20.1 10 20 A A E -A 17 0A 23 7,-2.1 7,-2.4 2,-0.0 2,-0.3 -1.000 57.9-160.6-155.7 155.3 -27.9 -7.9 -18.3 11 21 A R E +A 16 0A 111 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.951 10.9 178.2-135.3 152.5 -30.5 -5.2 -18.5 12 22 A E E > S-A 15 0A 45 3,-2.0 3,-1.9 -2,-0.3 2,-0.2 -0.800 73.5 -44.9-152.9 107.5 -33.0 -3.5 -16.1 13 23 A G T 3 S- 0 0 75 1,-0.3 -1,-0.1 -2,-0.2 220,-0.1 -0.529 124.3 -25.3 65.2-132.2 -35.1 -0.7 -17.7 14 24 A K T 3 S+ 0 0 89 218,-0.6 -1,-0.3 -2,-0.2 2,-0.1 0.533 118.0 107.8 -84.7 -9.8 -32.6 1.5 -19.6 15 25 A A E < -A 12 0A 0 -3,-1.9 -3,-2.0 217,-0.2 2,-0.3 -0.419 48.7-172.8 -77.3 144.3 -29.8 0.3 -17.4 16 26 A R E -A 11 0A 2 219,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.984 14.6-166.9-137.3 149.1 -27.1 -2.1 -18.7 17 27 A T E +A 10 0A 7 -7,-2.4 -7,-2.1 -2,-0.3 -8,-2.1 -0.991 35.2 109.4-135.9 142.9 -24.3 -4.1 -17.3 18 28 A G E -AB 8 29A 7 11,-1.8 11,-3.0 -2,-0.4 2,-0.4 -0.891 52.6 -82.1-179.2-158.7 -21.6 -5.9 -19.4 19 29 A T E -AB 7 28A 58 -12,-2.5 -12,-2.5 -2,-0.3 2,-0.5 -0.987 11.4-146.8-140.9 149.0 -18.0 -5.8 -20.4 20 30 A I E -AB 6 27A 0 7,-2.6 7,-2.9 -2,-0.4 2,-0.5 -0.982 21.1-155.4-109.8 123.5 -15.7 -4.1 -22.9 21 31 A E E +AB 5 26A 18 -16,-3.0 -16,-1.6 -2,-0.5 2,-0.3 -0.868 21.7 163.8 -98.6 129.9 -12.9 -6.4 -24.0 22 32 A M E > -AB 4 25A 1 3,-1.8 3,-1.1 -2,-0.5 -19,-0.2 -0.889 51.6 -98.5-134.1 168.0 -9.7 -4.7 -25.2 23 33 A K T 3 S+ 0 0 91 -20,-0.5 -20,-0.1 131,-0.3 3,-0.1 0.912 122.3 43.8 -59.2 -39.4 -6.1 -5.9 -25.8 24 34 A R T 3 S- 0 0 112 1,-0.2 2,-0.3 -21,-0.2 -1,-0.3 0.570 126.1 -49.8 -86.4 -4.3 -4.9 -4.6 -22.5 25 35 A G E < -B 22 0A 10 -3,-1.1 -3,-1.8 46,-0.2 2,-0.4 -0.923 56.0 -72.3 160.4 173.1 -7.8 -5.8 -20.4 26 36 A V E -B 21 0A 62 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.833 32.2-156.1-101.2 135.5 -11.5 -6.1 -19.6 27 37 A I E -B 20 0A 0 -7,-2.9 -7,-2.6 -2,-0.4 2,-0.3 -0.963 10.7-143.9-112.3 116.0 -13.6 -3.2 -18.4 28 38 A R E -B 19 0A 92 -2,-0.5 -9,-0.2 -9,-0.2 11,-0.2 -0.632 32.6-106.9 -80.4 133.8 -16.7 -4.0 -16.4 29 39 A T E S+B 18 0A 0 -11,-3.0 -11,-1.8 -2,-0.3 2,-0.2 -0.907 99.6 47.9-118.7 148.5 -19.6 -1.7 -17.1 30 40 A P S S- 0 0 0 0, 0.0 2,-0.4 0, 0.0 207,-0.2 0.429 91.7-172.3 -61.7 137.1 -21.0 0.5 -15.7 31 41 A A E -c 237 0B 5 205,-2.5 207,-2.0 -2,-0.2 2,-0.5 -0.915 28.1-153.0-114.5 134.9 -17.5 1.8 -15.1 32 42 A F E -c 238 0B 3 -2,-0.4 7,-0.3 205,-0.2 8,-0.3 -0.950 16.2-158.5-101.0 127.3 -16.0 4.6 -13.1 33 43 A M - 0 0 1 205,-2.8 207,-0.5 -2,-0.5 8,-0.2 -0.889 10.1-157.9-110.9 97.5 -12.7 5.7 -14.6 34 44 A P - 0 0 11 0, 0.0 8,-2.5 0, 0.0 2,-0.1 -0.303 31.0 -88.6 -74.7 161.2 -10.6 7.5 -12.1 35 45 A V B d 42 0B 63 205,-0.3 8,-0.2 6,-0.2 9,-0.0 -0.460 360.0 360.0 -68.9 145.6 -7.9 9.9 -13.0 36 46 A G 0 0 62 6,-3.1 -1,-0.1 -2,-0.1 7,-0.1 0.767 360.0 360.0 -49.0 360.0 -4.5 8.2 -13.5 37 ! 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 38 64 A A 0 0 52 0, 0.0 3,-0.1 0, 0.0 -5,-0.1 0.000 360.0 360.0 360.0 145.1 -10.5 0.3 -11.5 39 65 A D + 0 0 34 -7,-0.3 2,-0.3 1,-0.3 -6,-0.1 0.528 360.0 16.9-100.6 -12.2 -10.4 -1.4 -14.9 40 66 A I - 0 0 1 -8,-0.3 -1,-0.3 31,-0.1 2,-0.3 -0.955 68.1-157.3-160.1 142.3 -9.3 1.7 -16.8 41 67 A I E - e 0 73B 11 31,-1.3 33,-2.5 -2,-0.3 2,-0.4 -0.830 19.8-114.4-123.8 164.0 -7.9 5.1 -15.8 42 68 A L E -de 35 74B 15 -8,-2.5 -6,-3.1 -2,-0.3 2,-0.2 -0.834 19.0-152.2 -99.0 134.3 -7.8 8.5 -17.4 43 69 A G E - e 0 75B 13 31,-2.4 2,-0.9 -2,-0.4 33,-0.7 -0.616 24.1-118.2 -92.2 162.2 -4.7 10.3 -18.6 44 70 A N > + 0 0 95 -2,-0.2 4,-3.2 1,-0.2 5,-0.3 -0.704 31.3 178.9-106.8 81.2 -4.6 14.1 -18.7 45 71 A T H > S+ 0 0 3 -2,-0.9 4,-2.5 1,-0.2 5,-0.2 0.872 79.3 50.5 -44.1 -50.9 -4.0 15.0 -22.4 46 72 A Y H > S+ 0 0 76 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.943 115.8 40.4 -63.0 -50.4 -4.0 18.7 -21.8 47 73 A H H >> S+ 0 0 40 1,-0.2 4,-3.0 2,-0.2 3,-0.8 0.933 115.7 52.1 -59.4 -46.6 -1.5 18.6 -19.0 48 74 A L H 3<>S+ 0 0 23 -4,-3.2 5,-2.1 1,-0.3 -2,-0.2 0.823 104.3 54.4 -68.0 -31.8 0.7 16.0 -20.7 49 75 A M H 3<5S+ 0 0 38 -4,-2.5 5,-0.3 -5,-0.3 -1,-0.3 0.814 115.8 41.2 -72.3 -22.5 0.9 17.9 -24.0 50 76 A L H <<5S+ 0 0 98 -4,-0.9 -2,-0.2 -3,-0.8 -1,-0.2 0.856 116.2 52.0 -88.1 -42.3 2.2 20.9 -22.0 51 77 A R T <5S- 0 0 68 -4,-3.0 -1,-0.3 1,-0.1 -2,-0.1 -0.909 133.7 -12.8-146.8 119.4 4.5 18.9 -19.6 52 78 A P T 5S- 0 0 66 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.992 104.5-118.4 -88.4 1.8 6.6 16.9 -20.5 53 79 A G >< - 0 0 15 -5,-2.1 4,-2.0 -6,-0.2 -4,-0.2 -0.109 21.5 -96.5 110.3 146.4 5.0 17.0 -24.0 54 80 A A H > S+ 0 0 2 -5,-0.3 4,-2.2 1,-0.2 5,-0.1 0.867 123.9 52.3 -62.5 -41.5 3.5 14.1 -25.9 55 81 A E H > S+ 0 0 126 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.870 108.3 51.1 -63.1 -38.2 6.7 13.4 -27.8 56 82 A R H > S+ 0 0 31 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.910 109.0 51.1 -69.1 -38.7 8.7 13.2 -24.6 57 83 A I H <>S+ 0 0 0 -4,-2.0 5,-2.8 2,-0.2 -2,-0.2 0.931 110.6 48.6 -61.4 -40.6 6.1 10.7 -23.2 58 84 A A H ><5S+ 0 0 35 -4,-2.2 3,-1.6 1,-0.2 -2,-0.2 0.932 108.2 54.7 -66.6 -37.9 6.5 8.7 -26.4 59 85 A K H 3<5S+ 0 0 184 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.842 106.8 52.3 -58.3 -36.6 10.3 8.9 -26.0 60 86 A L T 3<5S- 0 0 95 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.356 133.7 -88.3 -85.5 4.8 9.8 7.5 -22.4 61 87 A G T < 5S- 0 0 53 -3,-1.6 4,-0.4 -4,-0.2 -3,-0.2 0.503 70.2 -74.4 110.1 2.6 7.8 4.6 -23.7 62 88 A G >< - 0 0 9 -5,-2.8 4,-2.3 -6,-0.2 5,-0.2 -0.119 63.1 -66.2 91.0 170.5 4.2 5.9 -23.7 63 89 A L H > S+ 0 0 2 43,-2.9 4,-2.9 1,-0.2 6,-0.3 0.854 126.0 60.3 -69.3 -33.4 1.8 6.5 -20.8 64 90 A H H >>S+ 0 0 14 42,-0.4 5,-2.3 1,-0.2 4,-0.7 0.962 114.0 35.2 -57.5 -52.3 1.4 2.9 -19.8 65 91 A S H 45S+ 0 0 87 -4,-0.4 3,-0.4 3,-0.2 -2,-0.2 0.900 116.4 56.8 -69.5 -37.9 5.1 2.4 -19.0 66 92 A F H <5S+ 0 0 107 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.949 119.5 28.9 -58.6 -49.8 5.5 6.0 -17.7 67 93 A M H <5S- 0 0 68 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.487 108.4-120.5 -95.6 5.7 2.8 5.7 -15.1 68 94 A G T <5 + 0 0 69 -4,-0.7 2,-0.5 -3,-0.4 -3,-0.2 0.857 68.6 133.5 60.0 42.1 3.4 1.9 -14.6 69 95 A W < + 0 0 70 -5,-2.3 -1,-0.2 -6,-0.3 -2,-0.2 -0.969 31.0 179.7-122.7 115.1 -0.2 1.0 -15.6 70 96 A D + 0 0 132 -2,-0.5 3,-0.1 -3,-0.1 -1,-0.1 0.461 56.9 86.8 -98.9 2.5 -0.5 -1.8 -18.0 71 97 A R S S- 0 0 18 1,-0.2 -46,-0.2 -7,-0.1 -31,-0.1 -0.236 95.1 -58.0 -89.7 176.9 -4.3 -1.8 -18.2 72 98 A P - 0 0 0 0, 0.0 -31,-1.3 0, 0.0 2,-0.4 -0.229 49.4-159.5 -59.1 153.6 -6.4 0.3 -20.6 73 99 A I E -e 41 0B 0 -33,-0.2 37,-2.3 34,-0.1 36,-2.0 -1.000 3.4-155.9-132.6 130.3 -6.1 4.1 -20.5 74 100 A L E -ef 42 110B 0 -33,-2.5 -31,-2.4 -2,-0.4 2,-0.4 -0.885 10.5-166.9-100.2 136.1 -8.7 6.6 -21.8 75 101 A T E -ef 43 111B 0 35,-2.6 37,-1.1 -2,-0.4 -31,-0.1 -0.978 15.7-132.8-122.1 139.7 -7.6 10.1 -22.9 76 102 A D - 0 0 37 -33,-0.7 -31,-0.1 -2,-0.4 38,-0.1 -0.321 28.2-113.6 -75.4 169.3 -9.8 13.1 -23.5 77 103 A S - 0 0 0 36,-0.3 -1,-0.1 34,-0.1 25,-0.1 0.622 43.9-122.8 -89.2 -12.1 -9.1 15.1 -26.7 78 104 A G S > S+ 0 0 2 16,-0.0 4,-2.1 36,-0.0 36,-0.1 0.147 84.0 98.3 102.0 -15.1 -8.0 18.2 -24.8 79 105 A G H > S+ 0 0 10 2,-0.2 4,-4.2 1,-0.2 35,-0.1 0.871 77.0 59.5 -77.7 -38.6 -10.2 21.0 -25.9 80 106 A Y H 4 S+ 0 0 136 1,-0.2 -1,-0.2 2,-0.2 36,-0.0 0.941 114.0 41.1 -42.7 -59.8 -12.7 20.9 -23.0 81 107 A Q H 4 S+ 0 0 44 1,-0.2 -2,-0.2 0, 0.0 -1,-0.2 0.890 115.1 50.1 -57.7 -50.0 -9.7 21.6 -20.8 82 108 A V H < 0 0 32 -4,-2.1 -2,-0.2 10,-0.0 -1,-0.2 0.979 360.0 360.0 -57.3 -56.9 -8.2 24.1 -23.2 83 109 A M < 0 0 119 -4,-4.2 -3,-0.1 -5,-0.1 33,-0.0 0.637 360.0 360.0 -81.6 360.0 -11.4 26.1 -23.5 84 ! 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 85 117 A Q 0 0 116 0, 0.0 2,-0.2 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 131.5 -10.6 29.5 -32.4 86 118 A S - 0 0 60 3,-2.3 3,-0.5 0, 0.0 0, 0.0 -0.866 360.0 -84.5-148.8 177.5 -11.3 28.7 -36.1 87 119 A E S S+ 0 0 66 -2,-0.2 3,-0.1 1,-0.2 0, 0.0 0.805 126.6 60.3 -61.9 -24.3 -12.6 25.8 -38.2 88 120 A E S S- 0 0 57 1,-0.2 2,-0.3 7,-0.1 -1,-0.2 0.875 119.3 -97.4 -67.6 -40.9 -9.1 24.5 -38.1 89 121 A G - 0 0 6 -3,-0.5 -3,-2.3 6,-0.2 2,-0.4 -0.983 52.5 -44.2 153.9-143.1 -9.0 24.1 -34.3 90 122 A V - 0 0 28 4,-3.0 2,-0.3 -2,-0.3 -8,-0.0 -0.977 32.8-157.6-134.0 141.3 -7.8 26.2 -31.4 91 123 A T 0 0 138 -2,-0.4 -2,-0.0 0, 0.0 4,-0.0 -0.858 360.0 360.0-110.1 147.2 -4.6 28.1 -30.6 92 124 A F 0 0 125 -2,-0.3 -2,-0.0 -7,-0.0 -10,-0.0 -0.992 360.0 360.0-164.2 360.0 -3.5 28.9 -27.0 93 ! 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 94 135 A L 0 0 30 0, 0.0 -4,-3.0 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 139.6 -4.9 21.7 -31.1 95 136 A S > - 0 0 24 -6,-0.2 4,-3.1 1,-0.1 5,-0.3 -0.917 360.0 -85.9-159.0 166.8 -7.1 20.4 -33.9 96 137 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.900 127.8 45.3 -48.6 -48.2 -8.7 17.0 -34.7 97 138 A E H > S+ 0 0 80 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.932 116.4 42.7 -66.7 -45.7 -5.5 15.8 -36.4 98 139 A R H > S+ 0 0 104 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.856 112.8 54.9 -67.5 -37.3 -3.1 17.0 -33.7 99 140 A S H X S+ 0 0 0 -4,-3.1 4,-2.4 1,-0.2 -1,-0.2 0.933 110.3 45.1 -63.5 -43.2 -5.3 15.8 -30.9 100 141 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 -2,-0.2 0.897 113.0 52.0 -66.2 -38.4 -5.4 12.3 -32.4 101 142 A E H X S+ 0 0 10 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.940 109.4 48.7 -62.5 -47.0 -1.6 12.5 -32.9 102 143 A I H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.936 111.4 49.4 -58.1 -46.8 -1.0 13.5 -29.3 103 144 A Q H X>S+ 0 0 0 -4,-2.4 5,-1.5 1,-0.2 4,-1.3 0.862 110.3 52.1 -64.3 -32.2 -3.3 10.7 -28.1 104 145 A H H <5S+ 0 0 59 -4,-2.1 3,-0.5 2,-0.2 -2,-0.2 0.956 108.9 49.1 -65.9 -45.2 -1.4 8.3 -30.3 105 146 A L H <5S+ 0 0 40 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.853 109.6 52.4 -62.1 -35.4 2.0 9.4 -28.9 106 147 A L H <5S- 0 0 0 -4,-2.2 -43,-2.9 -5,-0.2 -42,-0.4 0.795 107.4-134.5 -70.9 -26.1 0.6 9.0 -25.4 107 148 A G T <5 + 0 0 33 -4,-1.3 -3,-0.2 -3,-0.5 -34,-0.1 0.733 38.0 173.3 81.1 25.3 -0.4 5.4 -26.4 108 149 A S < - 0 0 6 -5,-1.5 -1,-0.2 1,-0.1 -34,-0.2 -0.300 31.9-144.8 -67.3 152.0 -3.9 5.5 -25.0 109 150 A D S S+ 0 0 11 -36,-2.0 47,-2.3 1,-0.2 2,-0.5 0.833 89.5 42.5 -85.8 -37.8 -6.4 2.7 -25.6 110 151 A I E S-fg 74 156B 0 -37,-2.3 -35,-2.6 45,-0.2 2,-0.4 -0.957 76.3-166.4-115.1 118.8 -9.6 4.7 -25.8 111 152 A V E -fg 75 157B 0 45,-2.7 47,-2.6 -2,-0.5 2,-0.4 -0.852 10.2-141.1-105.5 134.1 -9.2 7.9 -27.8 112 153 A M E - g 0 158B 0 -37,-1.1 47,-0.2 -2,-0.4 -9,-0.1 -0.785 21.3-115.1 -98.5 139.0 -11.7 10.7 -27.7 113 154 A A - 0 0 2 45,-2.3 2,-0.6 -2,-0.4 -36,-0.3 -0.317 37.6-103.6 -57.9 150.2 -12.7 12.7 -30.9 114 155 A F + 0 0 5 23,-0.4 2,-0.2 -38,-0.1 27,-0.2 -0.741 58.5 161.0 -80.8 119.0 -11.7 16.4 -30.8 115 156 A D - 0 0 12 -2,-0.6 2,-0.5 -20,-0.1 -36,-0.1 -0.700 43.8-109.7-127.4 176.7 -14.9 18.3 -30.1 116 157 A E - 0 0 55 -2,-0.2 2,-1.1 14,-0.2 18,-0.1 -0.980 24.7-143.6-110.9 115.1 -16.2 21.7 -28.9 117 158 A C - 0 0 33 -2,-0.5 45,-0.1 45,-0.1 14,-0.0 -0.741 28.0-133.2 -78.9 99.8 -17.9 21.5 -25.4 118 159 A T - 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0 0 109 -5,-2.9 4,-1.1 -6,-0.2 3,-0.8 -0.604 42.7-141.4 -82.2 136.6 -0.2 15.8 7.0 299 340 A I H 3> S+ 0 0 80 -2,-0.3 4,-2.5 1,-0.3 5,-0.2 0.840 100.5 65.2 -59.9 -37.6 0.1 14.4 3.5 300 341 A L H 3> S+ 0 0 78 1,-0.2 4,-3.0 2,-0.2 -1,-0.3 0.898 98.4 54.1 -52.6 -42.0 -0.9 11.0 4.8 301 342 A G H <> S+ 0 0 0 -3,-0.8 4,-2.5 2,-0.2 -1,-0.2 0.957 109.4 45.6 -59.0 -54.0 -4.3 12.4 5.7 302 343 A A H X S+ 0 0 34 -4,-1.1 4,-2.0 1,-0.2 -1,-0.2 0.870 114.3 51.8 -52.4 -43.3 -5.0 13.7 2.2 303 344 A M H X S+ 0 0 54 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.895 109.5 46.7 -59.7 -49.4 -3.7 10.3 0.9 304 345 A L H X S+ 0 0 16 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.882 112.1 51.5 -66.9 -38.4 -6.0 8.2 3.1 305 346 A M H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.901 111.3 46.8 -64.5 -43.7 -9.0 10.4 2.2 306 347 A T H X S+ 0 0 37 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.944 111.0 51.3 -65.9 -46.9 -8.3 10.0 -1.6 307 348 A E H X S+ 0 0 52 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.920 111.0 49.7 -56.0 -43.7 -7.8 6.3 -1.3 308 349 A H H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.913 111.1 47.6 -60.8 -45.8 -11.1 6.0 0.5 309 350 A N H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.908 111.3 50.5 -68.4 -39.2 -13.0 8.1 -2.1 310 351 A I H X S+ 0 0 47 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.921 113.7 45.5 -59.3 -43.2 -11.6 6.2 -5.0 311 352 A A H X S+ 0 0 25 -4,-1.9 4,-2.5 -5,-0.3 -2,-0.2 0.892 109.1 55.3 -70.8 -38.3 -12.5 2.9 -3.4 312 353 A F H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.941 107.9 49.8 -57.2 -49.0 -16.0 4.2 -2.4 313 354 A Y H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.907 111.4 48.0 -60.1 -43.1 -16.6 5.0 -6.1 314 355 A Q H X S+ 0 0 31 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.886 110.4 51.7 -68.4 -33.0 -15.5 1.6 -7.2 315 356 A Q H X S+ 0 0 42 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.905 109.0 51.6 -66.0 -38.3 -17.7 -0.1 -4.6 316 357 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.928 110.4 48.0 -59.2 -47.9 -20.7 2.0 -5.8 317 358 A M H X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 5,-0.2 0.926 110.9 51.0 -64.3 -41.7 -20.0 0.8 -9.4 318 359 A Q H X S+ 0 0 61 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.930 110.3 49.5 -60.3 -42.1 -19.7 -2.8 -8.2 319 360 A K H X S+ 0 0 93 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.881 111.6 49.7 -60.7 -40.5 -23.1 -2.5 -6.4 320 361 A I H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.943 112.0 47.1 -65.1 -47.9 -24.6 -1.0 -9.5 321 362 A R H X S+ 0 0 12 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.946 114.6 46.5 -59.8 -47.1 -23.3 -3.8 -11.7 322 363 A D H X S+ 0 0 65 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.919 112.2 50.0 -63.4 -43.6 -24.4 -6.6 -9.3 323 364 A S H X>S+ 0 0 0 -4,-2.3 5,-2.8 2,-0.2 6,-0.6 0.900 112.1 46.7 -67.6 -39.6 -27.8 -5.1 -8.8 324 365 A I H ><5S+ 0 0 1 -4,-2.4 3,-1.4 4,-0.2 -1,-0.2 0.967 112.6 50.5 -64.7 -45.7 -28.5 -4.8 -12.5 325 366 A S H 3<5S+ 0 0 68 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.822 114.6 44.9 -55.1 -35.2 -27.2 -8.3 -13.1 326 367 A E H 3<5S- 0 0 122 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.373 113.9-115.6 -92.0 0.7 -29.6 -9.5 -10.3 327 368 A G T <<5S+ 0 0 49 -3,-1.4 -3,-0.2 -4,-0.5 4,-0.1 0.789 90.2 102.9 68.9 27.7 -32.5 -7.6 -11.5 328 369 A R >< + 0 0 101 -5,-2.8 4,-2.0 -6,-0.2 -4,-0.2 0.033 34.7 114.3-126.5 33.9 -32.7 -5.4 -8.4 329 370 A F H > S+ 0 0 5 -6,-0.6 4,-2.8 2,-0.2 5,-0.2 0.899 74.7 57.0 -71.3 -37.6 -31.2 -2.1 -9.7 330 371 A S H > S+ 0 0 80 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.946 110.9 43.4 -55.6 -48.3 -34.5 -0.2 -9.3 331 372 A Q H > S+ 0 0 112 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.904 111.4 54.2 -64.4 -43.4 -34.7 -1.1 -5.6 332 373 A F H X S+ 0 0 25 -4,-2.0 4,-3.6 2,-0.2 5,-0.3 0.940 107.2 51.8 -54.9 -47.7 -31.0 -0.4 -5.1 333 374 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.938 111.8 45.9 -58.2 -45.1 -31.4 3.1 -6.5 334 375 A Q H X S+ 0 0 52 -4,-1.8 4,-2.3 -5,-0.2 -1,-0.2 0.936 115.9 45.1 -66.0 -44.1 -34.3 3.9 -4.2 335 376 A D H X S+ 0 0 87 -4,-2.8 4,-2.2 2,-0.2 5,-0.3 0.904 112.1 52.6 -64.9 -44.3 -32.5 2.5 -1.1 336 377 A F H X S+ 0 0 9 -4,-3.6 4,-3.1 -5,-0.3 5,-0.3 0.954 112.0 45.9 -50.1 -53.6 -29.3 4.3 -2.1 337 378 A R H X S+ 0 0 69 -4,-2.5 4,-1.9 -5,-0.3 -2,-0.2 0.892 108.4 56.2 -59.5 -43.1 -31.2 7.5 -2.4 338 379 A A H < S+ 0 0 79 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.910 117.9 33.1 -57.0 -45.5 -33.1 7.0 0.9 339 380 A R H < S+ 0 0 132 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.914 114.9 54.8 -82.7 -41.7 -29.9 6.7 2.9 340 381 A Y H < 0 0 16 -4,-3.1 -3,-0.2 -5,-0.3 -2,-0.2 0.843 360.0 360.0 -62.9 -36.4 -27.5 9.0 1.0 341 382 A F < 0 0 152 -4,-1.9 -84,-0.0 -5,-0.3 0, 0.0 -0.578 360.0 360.0 -89.2 360.0 -29.8 12.0 1.3