==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 24-JUN-09 3I05 . COMPND 2 MOLECULE: TRYPTOPHANYL-TRNA SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI; . AUTHOR T.ARAKAKI,E.A.MERRITT . 659 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28440.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 475 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 3.9 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 . 0 0.0 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 . 27 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 90 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 258 39.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.1 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 0 1 6 6 5 2 4 0 2 0 0 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 0 6 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 2 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 16 A N > 0 0 115 0, 0.0 4,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -60.9 61.1 -18.8 -3.1 2 17 A Y H > + 0 0 52 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.832 360.0 60.1 -86.0 -37.5 61.4 -15.1 -3.5 3 18 A D H > S+ 0 0 123 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.860 104.2 53.8 -59.1 -34.6 64.9 -15.1 -5.1 4 19 A K H > S+ 0 0 51 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.874 108.1 49.2 -63.6 -40.7 63.3 -17.2 -7.8 5 20 A L H X S+ 0 0 44 -4,-0.7 4,-1.0 1,-0.2 -2,-0.2 0.912 107.2 54.4 -66.1 -45.1 60.6 -14.5 -8.3 6 21 A I H ><>S+ 0 0 18 -4,-2.6 5,-2.5 1,-0.2 3,-0.5 0.902 107.7 52.8 -50.3 -44.3 63.3 -11.7 -8.5 7 22 A K H ><5S+ 0 0 85 -4,-1.6 3,-0.5 3,-0.2 -2,-0.2 0.903 115.3 35.4 -64.3 -45.4 65.0 -13.7 -11.3 8 23 A D H 3<5S+ 0 0 112 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.324 117.4 48.7-100.4 8.9 62.0 -14.2 -13.7 9 24 A F T <<5S- 0 0 37 -4,-1.0 -1,-0.2 -3,-0.5 -2,-0.1 0.277 113.8-127.2-104.1 16.7 60.2 -10.8 -13.2 10 25 A G T < 5 + 0 0 40 -3,-0.5 -3,-0.2 -4,-0.1 2,-0.1 0.955 56.4 138.3 -30.2 130.4 63.4 -9.7 -13.7 11 26 A S < - 0 0 15 -5,-2.5 2,-0.3 32,-0.0 32,-0.1 -0.345 48.6 -98.2-131.7-154.5 64.1 -7.4 -10.7 12 27 A H E -A 42 0A 115 30,-0.7 30,-2.7 -2,-0.1 2,-0.0 -0.970 26.7-128.1-143.3 130.8 66.9 -6.6 -8.2 13 28 A A E -A 41 0A 52 -2,-0.3 2,-0.9 28,-0.2 28,-0.3 -0.347 25.0-117.4 -68.9 151.1 67.4 -7.8 -4.7 14 29 A I - 0 0 25 26,-3.1 -1,-0.1 23,-0.1 27,-0.0 -0.843 43.5-169.3 -89.5 102.0 67.9 -5.4 -1.9 15 30 A D > - 0 0 91 -2,-0.9 4,-1.0 1,-0.1 3,-0.1 -0.160 37.3 -97.2 -84.2 178.5 71.4 -6.3 -0.7 16 31 A E H > S+ 0 0 169 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.842 121.2 60.7 -64.1 -35.6 73.4 -5.2 2.4 17 32 A A H > S+ 0 0 68 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.902 104.8 47.9 -60.1 -41.0 75.2 -2.5 0.4 18 33 A L H > S+ 0 0 4 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.772 109.4 53.6 -71.5 -27.8 71.9 -0.8 -0.4 19 34 A L H X S+ 0 0 39 -4,-1.0 4,-2.1 2,-0.2 -2,-0.2 0.885 108.3 48.9 -72.0 -40.5 70.8 -1.0 3.3 20 35 A E H X S+ 0 0 144 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.876 111.3 52.3 -64.9 -36.1 74.1 0.7 4.3 21 36 A R H X S+ 0 0 33 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.926 107.5 49.2 -65.9 -46.1 73.3 3.3 1.6 22 37 A I H X S+ 0 0 8 -4,-2.1 4,-2.0 1,-0.2 6,-0.3 0.920 111.2 53.5 -58.1 -39.8 69.9 4.0 2.9 23 38 A E H X>S+ 0 0 92 -4,-2.1 4,-2.2 1,-0.2 5,-0.9 0.924 110.9 41.4 -64.9 -48.8 71.3 4.4 6.4 24 39 A R H <5S+ 0 0 151 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.817 114.0 55.1 -70.9 -26.2 74.0 7.0 5.7 25 40 A V H <5S+ 0 0 28 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.890 119.5 30.9 -70.0 -40.1 71.6 8.9 3.4 26 41 A L H <5S- 0 0 35 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.696 99.7-129.7 -90.7 -21.4 69.0 9.2 6.1 27 42 A G T <5S+ 0 0 65 -4,-2.2 2,-0.3 1,-0.3 -3,-0.2 0.693 80.1 75.6 75.0 19.9 71.3 9.3 9.2 28 43 A K S > - 0 0 18 1,-0.1 4,-2.1 50,-0.1 3,-1.1 -0.188 43.1-107.9 -53.9 149.5 62.7 0.8 8.9 32 47 A H H 3> S+ 0 0 6 1,-0.3 4,-3.0 2,-0.2 6,-0.3 0.809 117.2 67.7 -58.0 -27.2 62.2 -2.8 10.2 33 48 A F H 34>S+ 0 0 0 1,-0.2 5,-3.6 2,-0.2 6,-1.3 0.906 109.2 37.3 -57.6 -40.8 60.5 -3.8 6.9 34 49 A L H X45S+ 0 0 5 -3,-1.1 3,-1.2 3,-0.2 -2,-0.2 0.933 116.9 49.8 -75.6 -47.6 63.9 -3.3 5.2 35 50 A R H 3<5S+ 0 0 96 -4,-2.1 -2,-0.2 1,-0.3 -3,-0.2 0.883 117.4 41.7 -59.0 -40.1 66.1 -4.6 8.0 36 51 A R T 3<5S- 0 0 49 -4,-3.0 -1,-0.3 -5,-0.2 -2,-0.2 0.420 115.4-119.1 -88.9 -2.0 63.9 -7.7 8.3 37 52 A G T < 5S+ 0 0 22 -3,-1.2 -3,-0.2 2,-0.2 3,-0.2 0.827 73.6 130.4 70.9 34.6 63.7 -8.0 4.5 38 53 A I S S+ 0 0 36 -2,-0.4 4,-2.3 189,-0.2 189,-0.1 0.597 84.1 134.9 61.6 16.8 65.7 1.9 -10.1 45 60 A L H > S+ 0 0 7 189,-0.3 4,-2.7 1,-0.2 5,-0.2 0.907 71.3 52.8 -63.5 -41.2 66.0 2.6 -6.3 46 61 A N H > S+ 0 0 67 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.901 108.0 51.3 -60.9 -42.4 69.7 3.5 -6.7 47 62 A L H > S+ 0 0 88 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.937 109.9 50.1 -56.4 -47.3 68.9 5.9 -9.4 48 63 A L H X S+ 0 0 1 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.932 111.3 48.0 -59.7 -45.5 66.3 7.5 -7.2 49 64 A L H X S+ 0 0 2 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.881 108.7 53.7 -64.9 -38.9 68.8 7.8 -4.3 50 65 A D H X S+ 0 0 77 -4,-2.7 4,-1.0 1,-0.2 -1,-0.2 0.974 110.1 49.2 -53.2 -54.9 71.4 9.3 -6.7 51 66 A V H <>S+ 0 0 17 -4,-2.6 5,-1.8 1,-0.2 3,-0.4 0.862 112.4 47.2 -49.7 -45.3 68.7 11.9 -7.6 52 67 A Y H ><5S+ 0 0 67 -4,-2.1 3,-2.0 1,-0.2 -1,-0.2 0.900 107.8 54.0 -68.5 -44.1 67.9 12.7 -4.0 53 68 A E H 3<5S+ 0 0 96 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.636 102.4 60.6 -67.5 -15.7 71.5 13.0 -2.9 54 69 A S T 3<5S- 0 0 94 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.410 125.0-102.3 -86.9 -0.2 71.9 15.6 -5.7 55 70 A G T < 5S+ 0 0 68 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.392 79.7 133.8 90.9 -3.1 69.3 17.8 -4.0 56 71 A Q < - 0 0 88 -5,-1.8 -1,-0.3 -6,-0.2 2,-0.2 -0.456 52.6-125.1 -71.6 153.5 66.5 16.8 -6.5 57 72 A P - 0 0 51 0, 0.0 147,-0.6 0, 0.0 2,-0.3 -0.527 25.6-175.1 -86.8 162.7 63.1 15.9 -5.0 58 73 A F E -c 204 0A 0 -2,-0.2 2,-0.3 145,-0.2 147,-0.2 -0.817 11.1-140.5-137.1-176.2 61.2 12.7 -5.7 59 74 A Y E -c 205 0A 0 145,-1.9 147,-2.3 -2,-0.3 2,-0.3 -0.980 6.6-125.1-146.9 166.2 57.7 11.5 -4.6 60 75 A L E -cd 206 93A 0 32,-2.4 34,-2.8 -2,-0.3 2,-0.4 -0.793 17.8-169.6-109.2 148.6 55.8 8.5 -3.4 61 76 A Y E + d 0 94A 10 145,-1.7 2,-0.3 -2,-0.3 34,-0.2 -0.911 16.6 154.4-142.9 111.1 52.6 7.0 -5.0 62 77 A T E - d 0 95A 10 32,-1.9 34,-1.7 -2,-0.4 2,-0.3 -0.821 22.0-154.1-123.1 168.2 50.5 4.4 -3.4 63 78 A G E - d 0 96A 30 -2,-0.3 2,-0.3 32,-0.3 34,-0.2 -0.836 6.6-150.2-137.1 176.6 46.8 3.8 -4.0 64 79 A R E - d 0 97A 19 32,-2.5 34,-1.4 -2,-0.3 56,-0.0 -0.893 10.9-143.1-156.8 118.2 43.7 2.3 -2.3 65 80 A G - 0 0 35 -2,-0.3 34,-0.1 32,-0.2 32,-0.1 -0.709 36.4-112.6 -80.6 124.6 40.7 0.6 -3.8 66 81 A P - 0 0 15 0, 0.0 2,-0.3 0, 0.0 51,-0.1 -0.305 36.7-172.5 -60.8 136.1 37.5 1.6 -1.8 67 82 A S - 0 0 34 49,-0.2 2,-1.0 2,-0.2 53,-0.1 -0.929 33.8-126.1-123.8 156.8 35.9 -1.2 0.2 68 83 A S S S+ 0 0 103 -2,-0.3 2,-0.2 2,-0.1 49,-0.0 -0.403 95.5 51.2 -90.9 53.1 32.6 -1.2 2.1 69 84 A E S S- 0 0 107 -2,-1.0 2,-0.3 47,-0.1 -2,-0.2 -0.728 97.3 -78.9-163.7-165.2 34.6 -2.3 5.1 70 85 A S - 0 0 7 -2,-0.2 -2,-0.1 1,-0.1 50,-0.1 -0.914 58.0 -82.1-120.6 154.0 37.6 -1.3 7.1 71 86 A M - 0 0 0 -2,-0.3 177,-1.9 176,-0.1 178,-0.2 -0.131 42.1-124.2 -56.6 144.1 41.2 -2.0 6.1 72 87 A H B > -G 247 0B 48 175,-0.2 3,-1.5 1,-0.1 4,-0.4 -0.511 27.8-109.3 -79.4 159.9 42.6 -5.4 7.0 73 88 A M G > S+ 0 0 1 173,-2.0 3,-2.6 1,-0.3 4,-0.3 0.964 120.5 57.1 -55.0 -52.2 45.8 -5.4 9.1 74 89 A G G 3 S+ 0 0 20 1,-0.3 3,-0.4 172,-0.2 -1,-0.3 0.598 94.6 66.8 -52.5 -16.2 47.7 -6.7 6.0 75 90 A H G < S+ 0 0 80 -3,-1.5 4,-0.4 1,-0.2 -1,-0.3 0.652 87.8 70.4 -79.1 -13.5 46.5 -3.6 4.1 76 91 A L S X> S+ 0 0 6 -3,-2.6 4,-3.3 -4,-0.4 3,-1.0 0.767 72.5 88.0 -74.2 -27.6 48.6 -1.3 6.3 77 92 A I H 3> S+ 0 0 6 -3,-0.4 4,-2.8 -4,-0.3 5,-0.3 0.867 90.2 41.0 -46.3 -62.2 52.0 -2.3 5.1 78 93 A P H 3> S+ 0 0 34 0, 0.0 4,-2.5 0, 0.0 -1,-0.3 0.801 118.2 49.4 -60.2 -27.7 52.5 0.1 2.2 79 94 A F H <> S+ 0 0 6 -3,-1.0 4,-2.8 -4,-0.4 5,-0.2 0.907 110.5 49.6 -76.2 -41.5 51.0 2.9 4.2 80 95 A M H X S+ 0 0 46 -4,-3.3 4,-1.7 2,-0.2 -3,-0.2 0.935 118.2 40.2 -57.7 -44.3 53.2 2.2 7.2 81 96 A F H X S+ 0 0 1 -4,-2.8 4,-3.2 -5,-0.3 -2,-0.2 0.892 114.3 52.1 -75.8 -42.2 56.2 2.1 4.9 82 97 A T H X S+ 0 0 0 -4,-2.5 4,-3.0 -5,-0.3 5,-0.2 0.941 108.8 51.1 -52.8 -52.5 55.1 5.1 2.8 83 98 A K H X S+ 0 0 67 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.908 111.8 47.8 -58.0 -42.7 54.6 7.2 5.9 84 99 A W H X S+ 0 0 38 -4,-1.7 4,-3.1 -5,-0.2 5,-0.2 0.980 111.6 48.9 -60.3 -54.8 58.1 6.3 7.1 85 100 A L H X S+ 0 0 10 -4,-3.2 4,-2.9 1,-0.2 5,-0.4 0.910 113.8 48.1 -50.7 -44.6 59.6 7.1 3.7 86 101 A Q H X>S+ 0 0 3 -4,-3.0 4,-1.6 2,-0.2 5,-0.7 0.928 113.1 45.3 -63.9 -50.3 57.7 10.4 3.7 87 102 A D H <5S+ 0 0 93 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.922 119.5 43.9 -56.8 -45.7 58.8 11.4 7.3 88 103 A S H <5S+ 0 0 26 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.986 123.5 30.1 -67.1 -62.6 62.4 10.4 6.5 89 104 A F H <5S- 0 0 8 -4,-2.9 -1,-0.2 -5,-0.2 -3,-0.2 0.577 97.9-130.3 -77.8 -10.4 63.0 11.8 3.1 90 105 A R T <5 + 0 0 72 -4,-1.6 -3,-0.2 -5,-0.4 -4,-0.1 0.947 58.0 145.5 58.7 51.9 60.6 14.8 3.6 91 106 A V < - 0 0 3 -5,-0.7 -1,-0.2 -6,-0.2 -32,-0.2 -0.763 52.4 -93.9-119.5 160.4 58.9 14.0 0.2 92 107 A P - 0 0 7 0, 0.0 -32,-2.4 0, 0.0 2,-0.4 -0.377 31.1-153.0 -70.6 153.4 55.4 14.3 -1.2 93 108 A L E -de 60 134A 1 40,-1.9 42,-2.7 -34,-0.2 2,-0.5 -0.998 2.3-159.9-129.7 129.5 53.0 11.3 -1.1 94 109 A V E -de 61 135A 0 -34,-2.8 -32,-1.9 -2,-0.4 2,-0.6 -0.924 6.2-166.8-111.2 121.0 50.2 10.9 -3.6 95 110 A I E -de 62 136A 0 40,-2.8 42,-2.8 -2,-0.5 2,-0.5 -0.939 7.1-155.0-112.9 116.7 47.4 8.5 -2.6 96 111 A Q E -de 63 137A 0 -34,-1.7 -32,-2.5 -2,-0.6 2,-0.7 -0.778 3.7-157.9 -94.4 124.7 44.9 7.5 -5.4 97 112 A M E -de 64 138A 0 40,-3.1 2,-2.0 -2,-0.5 42,-2.0 -0.904 11.0-150.9 -99.0 113.0 41.4 6.4 -4.4 98 113 A T > + 0 0 4 -34,-1.4 4,-1.8 -2,-0.7 5,-0.2 -0.381 40.4 147.7 -86.3 63.1 40.2 4.3 -7.3 99 114 A D H > S+ 0 0 0 -2,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.900 72.0 53.6 -66.9 -37.5 36.6 5.1 -6.9 100 115 A D H > S+ 0 0 0 -3,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.875 105.7 54.9 -61.1 -36.6 36.0 4.8 -10.7 101 116 A E H > S+ 0 0 45 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.930 107.8 47.0 -64.9 -44.8 37.6 1.4 -10.6 102 117 A K H X S+ 0 0 11 -4,-1.8 4,-2.3 1,-0.2 3,-0.2 0.937 112.5 51.9 -60.5 -45.7 35.2 0.0 -8.0 103 118 A F H < S+ 0 0 3 -4,-2.1 5,-0.5 1,-0.2 -2,-0.2 0.888 113.4 43.4 -55.3 -44.7 32.3 1.5 -9.9 104 119 A Y H < S+ 0 0 3 -4,-2.3 72,-0.3 -5,-0.1 69,-0.2 0.738 117.9 44.3 -74.9 -26.4 33.4 -0.2 -13.1 105 120 A F H < S+ 0 0 115 -4,-1.8 2,-0.3 -3,-0.2 -2,-0.2 0.931 115.6 38.7 -89.1 -53.9 34.1 -3.6 -11.6 106 121 A R S < S- 0 0 149 -4,-2.3 2,-1.4 -5,-0.2 -1,-0.0 -0.690 88.5-116.4 -89.4 151.8 31.2 -4.2 -9.3 107 122 A N + 0 0 145 -2,-0.3 -4,-0.1 -3,-0.0 -3,-0.1 -0.708 64.9 140.4 -87.1 84.0 27.7 -3.2 -10.3 108 123 A I - 0 0 32 -2,-1.4 2,-0.3 -5,-0.5 -2,-0.0 -0.947 58.2-101.8-125.3 147.5 27.3 -0.6 -7.5 109 124 A P >> - 0 0 80 0, 0.0 3,-2.3 0, 0.0 4,-1.4 -0.535 30.9-124.0 -71.9 133.5 25.6 2.8 -7.6 110 125 A M H 3> S+ 0 0 31 1,-0.3 4,-3.0 -2,-0.3 5,-0.2 0.769 108.5 57.7 -44.8 -40.9 28.1 5.7 -7.8 111 126 A E H 3> S+ 0 0 138 1,-0.2 4,-1.2 2,-0.2 -1,-0.3 0.770 106.3 51.1 -70.8 -20.8 26.8 7.4 -4.7 112 127 A Q H <> S+ 0 0 119 -3,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.867 111.3 46.8 -79.3 -39.2 27.5 4.3 -2.7 113 128 A V H X S+ 0 0 0 -4,-1.4 4,-3.0 2,-0.2 -2,-0.2 0.928 112.4 50.2 -61.6 -46.9 31.1 4.1 -4.0 114 129 A E H X S+ 0 0 24 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.905 110.8 50.3 -61.6 -38.7 31.6 7.8 -3.3 115 130 A A H X S+ 0 0 48 -4,-1.2 4,-1.4 -5,-0.2 -1,-0.2 0.888 112.6 44.9 -69.2 -40.0 30.3 7.3 0.2 116 131 A M H X S+ 0 0 24 -4,-1.9 4,-2.6 2,-0.2 -49,-0.2 0.900 109.2 56.8 -72.9 -36.7 32.6 4.3 1.0 117 132 A T H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.932 102.7 55.2 -56.5 -46.3 35.5 6.1 -0.6 118 133 A T H X S+ 0 0 30 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.919 109.6 47.6 -50.0 -46.8 35.0 9.0 1.9 119 134 A E H X S+ 0 0 80 -4,-1.4 4,-2.0 1,-0.2 -1,-0.2 0.908 109.5 51.2 -66.9 -41.3 35.2 6.5 4.7 120 135 A N H X S+ 0 0 1 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.879 107.1 55.4 -63.4 -33.1 38.4 4.8 3.3 121 136 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.881 105.9 51.5 -64.3 -38.7 39.9 8.3 3.1 122 137 A K H X S+ 0 0 34 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.917 104.4 56.2 -63.8 -43.4 39.2 8.8 6.8 123 138 A D H < S+ 0 0 3 -4,-2.0 -1,-0.2 1,-0.2 4,-0.2 0.887 111.0 46.1 -53.4 -42.3 40.9 5.5 7.7 124 139 A I H ><>S+ 0 0 0 -4,-1.6 3,-2.3 1,-0.2 5,-0.5 0.937 108.8 51.1 -69.5 -51.4 44.0 6.8 5.9 125 140 A I H ><5S+ 0 0 16 -4,-2.4 3,-1.8 1,-0.3 4,-0.2 0.861 101.7 65.3 -54.5 -34.2 44.1 10.3 7.5 126 141 A A T 3<5S+ 0 0 10 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.646 84.4 75.0 -64.6 -13.6 43.8 8.5 10.8 127 142 A M T < 5S- 0 0 38 -3,-2.3 -1,-0.3 -4,-0.2 -2,-0.2 0.571 115.6-108.5 -76.3 -8.1 47.3 7.0 10.2 128 143 A G T < 5 + 0 0 45 -3,-1.8 -2,-0.1 1,-0.2 -3,-0.1 0.597 53.6 172.5 96.1 14.1 48.9 10.4 10.9 129 144 A F < - 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0 0 6 -3,-1.9 58,-0.1 1,-0.1 2,-0.1 -0.262 59.8-127.7 -67.2 142.7 39.3 31.2 -49.5 584 278 B T > - 0 0 56 1,-0.1 4,-2.4 53,-0.0 5,-0.2 -0.296 30.8 -99.8 -78.2 168.1 39.6 34.5 -51.4 585 279 B E H > S+ 0 0 137 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.920 124.4 54.0 -53.1 -45.5 37.1 35.7 -54.0 586 280 B K H > S+ 0 0 133 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.932 110.3 45.6 -56.2 -46.8 39.4 34.4 -56.8 587 281 B M H > S+ 0 0 63 2,-0.2 4,-3.5 1,-0.2 5,-0.2 0.891 112.4 49.5 -69.4 -42.0 39.6 30.9 -55.3 588 282 B V H X S+ 0 0 0 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.903 114.5 46.9 -59.8 -43.2 35.8 30.7 -54.6 589 283 B K H X S+ 0 0 26 -4,-2.6 4,-1.8 -5,-0.2 -2,-0.2 0.918 117.0 43.3 -63.2 -45.8 35.2 31.8 -58.2 590 284 B D H < S+ 0 0 112 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.954 111.1 52.7 -67.0 -51.6 37.8 29.3 -59.6 591 285 B K H < S+ 0 0 76 -4,-3.5 -1,-0.2 1,-0.2 -2,-0.2 0.838 111.1 48.2 -55.6 -37.7 36.8 26.3 -57.4 592 286 B I H < S+ 0 0 13 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.970 92.9 78.7 -71.3 -55.3 33.1 26.7 -58.5 593 287 B N < 0 0 84 -4,-1.8 30,-0.0 -5,-0.2 0, 0.0 -0.387 360.0 360.0 -56.9 123.5 33.7 27.0 -62.3 594 288 B K 0 0 120 -2,-0.1 0, 0.0 0, 0.0 0, 0.0 0.445 360.0 360.0 97.2 360.0 34.3 23.3 -63.4 595 ! 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 0.0 596 313 B P > 0 0 75 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -37.6 25.0 23.8 -57.7 597 314 B I H > + 0 0 87 1,-0.2 4,-1.7 2,-0.2 17,-0.1 0.903 360.0 51.4 -52.6 -42.2 21.2 24.2 -57.6 598 315 B Q H > S+ 0 0 110 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.921 104.2 55.6 -60.8 -46.1 21.6 22.2 -54.4 599 316 B W H >> S+ 0 0 10 1,-0.2 4,-1.8 2,-0.2 3,-0.6 0.912 107.2 50.1 -53.1 -44.3 24.2 24.5 -53.1 600 317 B L H 3X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.867 102.1 61.7 -63.5 -36.0 21.8 27.4 -53.5 601 318 B S H 3< S+ 0 0 32 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.841 111.1 40.9 -55.9 -34.8 19.2 25.4 -51.7 602 319 B F H << S+ 0 0 8 -4,-1.4 -2,-0.2 -3,-0.6 -1,-0.2 0.853 129.2 21.9 -79.2 -37.3 21.5 25.5 -48.7 603 320 B F H < S+ 0 0 9 -4,-1.8 2,-0.3 -5,-0.2 -3,-0.2 0.761 91.1 90.4-114.7 -31.2 22.8 29.0 -48.8 604 321 B L < - 0 0 18 -4,-2.1 6,-0.0 -5,-0.2 25,-0.0 -0.601 57.7-158.8 -74.4 130.3 20.6 31.5 -50.7 605 322 B E + 0 0 137 -2,-0.3 2,-0.3 4,-0.0 -1,-0.1 0.923 63.0 72.5 -84.0 -47.3 18.2 33.0 -48.2 606 323 B D > - 0 0 77 1,-0.1 4,-0.5 2,-0.0 -2,-0.0 -0.543 65.7-151.0 -80.8 137.9 15.2 34.4 -50.1 607 324 B D H >> S+ 0 0 66 -2,-0.3 4,-2.2 1,-0.2 3,-0.7 0.854 85.6 56.9 -79.6 -41.7 12.8 31.8 -51.5 608 325 B E H 3> S+ 0 0 144 1,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.867 104.3 55.0 -64.4 -34.4 11.2 33.4 -54.6 609 326 B E H 3> S+ 0 0 92 2,-0.2 4,-1.5 1,-0.2 -1,-0.3 0.742 107.9 50.2 -70.8 -22.3 14.6 34.0 -56.2 610 327 B L H > - 0 0 109 -2,-0.3 4,-1.2 -3,-0.1 3,-0.8 -0.575 26.4-108.8 -78.0 154.0 22.4 29.1 -68.8 622 341 B T H 3> S+ 0 0 100 1,-0.2 4,-1.5 -2,-0.2 3,-0.3 0.860 117.6 54.6 -47.7 -42.1 24.5 27.0 -66.5 623 342 B G H 3> S+ 0 0 26 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.744 99.2 58.1 -72.4 -27.5 27.0 29.9 -66.0 624 343 B E H <> S+ 0 0 113 -3,-0.8 4,-1.1 2,-0.2 -1,-0.2 0.808 105.1 53.6 -72.2 -30.1 24.4 32.5 -64.9 625 344 B V H >X S+ 0 0 11 -4,-1.2 4,-1.8 -3,-0.3 3,-1.0 0.968 105.5 52.8 -58.3 -54.3 23.6 30.1 -62.0 626 345 B K H 3X S+ 0 0 39 -4,-1.5 4,-2.6 1,-0.3 5,-0.2 0.801 101.8 59.9 -57.8 -33.6 27.2 29.9 -61.0 627 346 B K H 3X S+ 0 0 141 -4,-1.4 4,-1.6 1,-0.2 -1,-0.3 0.900 107.0 46.8 -58.7 -42.3 27.4 33.7 -60.9 628 347 B L H < S+ 0 0 36 -4,-2.5 3,-1.3 -5,-0.2 4,-0.5 0.860 107.3 58.6 -74.3 -32.9 34.5 38.5 -38.3 644 363 B R H >< S+ 0 0 54 -4,-2.5 3,-1.7 1,-0.3 -1,-0.2 0.887 93.7 64.4 -67.1 -39.2 37.4 36.1 -37.5 645 364 B K T 3< S+ 0 0 168 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.610 102.4 50.6 -65.6 -10.5 40.0 38.8 -37.4 646 365 B L T < S+ 0 0 123 -3,-1.3 2,-0.3 -4,-0.3 -1,-0.3 0.529 81.7 107.4 -99.6 -9.0 38.3 40.4 -34.4 647 366 B V < - 0 0 20 -3,-1.7 2,-0.2 -4,-0.5 -193,-0.1 -0.573 57.6-165.5 -66.1 127.9 38.1 37.2 -32.4 648 367 B T >> - 0 0 57 -2,-0.3 4,-1.8 1,-0.0 3,-0.6 -0.673 35.0-102.0-118.1 169.0 40.7 37.5 -29.6 649 368 B D H 3> S+ 0 0 101 1,-0.3 4,-2.1 -2,-0.2 5,-0.1 0.787 121.5 54.8 -63.7 -27.8 42.4 35.3 -27.1 650 369 B E H 3> S+ 0 0 134 2,-0.2 4,-2.8 1,-0.2 -1,-0.3 0.804 103.5 56.3 -72.6 -31.4 40.1 36.5 -24.3 651 370 B D H <> S+ 0 0 48 -3,-0.6 4,-3.1 2,-0.2 5,-0.3 0.944 107.2 48.9 -64.3 -46.4 37.0 35.5 -26.4 652 371 B V H X S+ 0 0 9 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.967 113.4 46.0 -55.4 -53.0 38.4 32.0 -26.6 653 372 B Q H X S+ 0 0 133 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.913 114.2 50.7 -56.6 -40.9 38.9 32.0 -22.8 654 373 B L H < S+ 0 0 80 -4,-2.8 3,-0.4 1,-0.2 5,-0.3 0.949 111.6 44.0 -63.4 -53.1 35.4 33.5 -22.4 655 374 B F H < S+ 0 0 10 -4,-3.1 -187,-1.2 1,-0.2 -1,-0.2 0.813 118.3 46.5 -63.1 -29.8 33.6 31.0 -24.5 656 375 B T H < S+ 0 0 30 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.686 89.8 105.2 -86.7 -19.0 35.5 28.1 -23.0 657 376 B S S < S- 0 0 44 -4,-1.6 -189,-0.1 -3,-0.4 -3,-0.0 -0.138 74.9-124.9 -65.1 159.9 35.1 29.1 -19.3 658 377 B T + 0 0 74 -191,-0.0 -1,-0.1 -131,-0.0 3,-0.1 -0.083 51.4 156.5 -97.5 35.8 32.8 27.3 -17.0 659 378 B R - 0 0 54 -5,-0.3 2,-0.1 1,-0.1 -133,-0.0 -0.107 55.7 -85.2 -58.7 157.8 30.8 30.4 -15.9 660 379 B I + 0 0 107 3,-0.0 2,-0.3 -133,-0.0 -133,-0.2 -0.445 63.0 170.5 -63.2 133.3 27.3 30.0 -14.6 661 380 B M > - 0 0 4 -135,-1.6 3,-1.9 -2,-0.1 -196,-0.1 -0.966 35.1 -9.9-147.2 163.2 24.9 30.0 -17.6 662 381 B G T 3 S+ 0 0 24 -198,-0.6 -134,-0.1 -2,-0.3 -239,-0.0 -0.156 127.3 12.7 50.3-134.8 21.3 29.4 -18.6 663 382 B P T > S+ 0 0 20 0, 0.0 2,-1.6 0, 0.0 3,-0.8 0.602 108.8 85.9 -51.7 -16.6 19.1 27.9 -15.9 664 383 B A T < + 0 0 20 -3,-1.9 -2,-0.1 -137,-0.8 -136,-0.1 -0.414 53.5 112.4 -78.8 58.8 21.8 28.7 -13.3 665 384 B K T 3 0 0 179 -2,-1.6 -1,-0.2 -138,-0.1 -3,-0.1 0.600 360.0 360.0 -94.6 -24.3 20.3 32.2 -12.9 666 385 B K < 0 0 135 -3,-0.8 -2,-0.0 0, 0.0 0, 0.0 0.219 360.0 360.0 -14.3 360.0 19.1 31.4 -9.3