==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 07-JUN-09 3A32 . COMPND 2 MOLECULE: PROBABLE THREONYL-TRNA SYNTHETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: AEROPYRUM PERNIX; . AUTHOR S.SHIMIZU,E.C.M.JUAN,Y.MIYASHITA,Y.SATO,M.M.HOQUE,K.SUZUKI, . 465 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21185.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 369 79.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 16.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 44 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 45 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 149 32.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 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 2 1 1 1 0 1 1 1 0 0 0 1 0 1 2 0 0 0 1 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 0 0 2 0 1 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 0 1 1 2 1 0 3 0 1 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 1 0 0 1 0 1 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 7 A K 0 0 129 0, 0.0 2,-0.2 0, 0.0 322,-0.1 0.000 360.0 360.0 360.0 116.9 20.6 22.1 57.7 2 8 A T >> - 0 0 44 321,-0.0 4,-2.2 1,-0.0 3,-1.1 -0.575 360.0 -93.5-101.2 170.5 19.2 25.1 55.9 3 9 A H H 3> S+ 0 0 1 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.758 125.9 65.7 -52.6 -27.2 20.3 28.8 55.9 4 10 A I H 3> S+ 0 0 49 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.882 106.6 41.8 -63.0 -36.5 17.6 29.2 58.7 5 11 A D H <> S+ 0 0 49 -3,-1.1 4,-2.8 2,-0.2 -2,-0.2 0.913 118.1 44.2 -73.6 -52.2 19.7 26.9 60.8 6 12 A Y H X S+ 0 0 22 -4,-2.2 4,-2.9 2,-0.2 6,-0.3 0.929 111.6 53.1 -57.9 -47.2 23.1 28.5 59.9 7 13 A A H <>S+ 0 0 0 -4,-3.2 5,-2.5 1,-0.2 6,-2.0 0.852 114.8 42.5 -59.1 -37.0 21.8 32.0 60.2 8 14 A Y H ><5S+ 0 0 110 -4,-1.0 3,-1.0 -5,-0.2 -1,-0.2 0.912 115.1 48.5 -74.0 -47.2 20.5 31.2 63.8 9 15 A E H 3<5S+ 0 0 48 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.861 115.0 44.2 -63.9 -37.2 23.7 29.2 64.8 10 16 A L T 3<5S- 0 0 5 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.450 113.0-123.4 -81.2 -2.9 26.0 32.0 63.5 11 17 A D T < 5S+ 0 0 34 -3,-1.0 31,-1.5 -5,-0.2 30,-1.1 0.796 72.9 132.9 57.1 33.8 23.7 34.5 65.3 12 18 A I S - 0 0 52 -2,-0.4 3,-1.6 1,-0.1 12,-0.4 -0.582 15.6-139.6 -74.3 126.5 14.8 32.4 64.6 16 22 A P T 3 S+ 0 0 74 0, 0.0 12,-2.9 0, 0.0 13,-0.3 0.841 102.2 45.5 -57.0 -33.8 11.1 33.4 64.2 17 23 A D T 3 S+ 0 0 85 10,-0.2 2,-0.2 9,-0.2 -2,-0.0 0.294 83.7 114.3 -99.3 7.3 9.9 30.3 66.0 18 24 A S S < S- 0 0 26 -3,-1.6 9,-2.6 1,-0.1 2,-0.4 -0.526 73.5-112.9 -63.7 144.7 12.4 30.6 68.9 19 25 A R B -B 26 0B 142 7,-0.2 7,-0.3 -2,-0.2 5,-0.1 -0.694 20.3-123.0 -87.3 131.5 10.6 31.3 72.2 20 26 A V > - 0 0 22 5,-4.2 4,-1.8 -2,-0.4 5,-0.4 -0.575 39.6-102.5 -68.4 123.8 11.0 34.7 73.9 21 27 A P T 4 S- 0 0 98 0, 0.0 2,-2.5 0, 0.0 -1,-0.1 -0.184 99.5 -1.8 -43.9 137.6 12.2 34.1 77.6 22 28 A V T 4 S+ 0 0 156 1,-0.2 -2,-0.1 -3,-0.1 -3,-0.0 -0.239 128.4 65.4 68.9 -51.2 9.3 34.5 80.2 23 29 A F T 4 S- 0 0 110 -2,-2.5 -1,-0.2 2,-0.1 3,-0.1 0.767 84.4-157.9 -63.4 -21.3 6.7 35.4 77.5 24 30 A N < + 0 0 108 -4,-1.8 2,-0.3 1,-0.2 -5,-0.1 0.880 50.4 121.9 30.5 50.5 7.1 31.8 76.1 25 31 A R S S- 0 0 121 -5,-0.4 -5,-4.2 -4,-0.1 2,-0.2 -0.882 71.9 -93.8-119.5 162.8 5.7 33.2 72.7 26 32 A E B > -B 19 0B 68 -2,-0.3 3,-2.1 -7,-0.3 -7,-0.2 -0.497 26.9-120.2 -76.6 143.8 7.6 33.0 69.5 27 33 A F T >> S+ 0 0 58 -9,-2.6 3,-2.0 -12,-0.4 4,-1.6 0.886 112.3 65.5 -49.4 -36.0 9.8 35.9 68.4 28 34 A A H 3> S+ 0 0 21 -12,-2.9 4,-2.1 1,-0.3 -1,-0.3 0.676 87.4 66.1 -65.2 -20.4 7.5 36.0 65.2 29 35 A T H <4 S+ 0 0 88 -3,-2.1 -1,-0.3 -13,-0.3 -2,-0.2 0.377 110.5 36.6 -84.1 7.6 4.4 36.9 67.2 30 36 A F H <4 S+ 0 0 105 -3,-2.0 -2,-0.2 -4,-0.2 -1,-0.2 0.571 127.0 35.3-114.7 -39.5 6.1 40.3 68.1 31 37 A T H < S- 0 0 53 -4,-1.6 -2,-0.2 -15,-0.1 -3,-0.2 0.725 104.5-122.0 -86.8 -26.3 7.8 40.9 64.8 32 38 A G >< - 0 0 31 -4,-2.1 3,-0.8 -5,-0.2 -2,-0.1 0.024 39.6 -65.0 86.0 150.8 5.3 39.5 62.2 33 39 A A T 3 S+ 0 0 41 1,-0.2 119,-0.1 -4,-0.1 118,-0.0 -0.382 116.7 21.1 -69.0 147.3 6.1 36.8 59.7 34 40 A G T 3 S+ 0 0 13 1,-0.1 118,-2.9 117,-0.1 119,-0.6 0.744 87.0 118.4 66.3 25.4 8.7 37.4 56.9 35 41 A V < - 0 0 73 -3,-0.8 -1,-0.1 116,-0.2 119,-0.1 -0.845 59.4-144.2-118.1 88.4 10.4 40.3 58.8 36 42 A P - 0 0 36 0, 0.0 2,-0.8 0, 0.0 -21,-0.1 -0.272 7.0-152.8 -58.7 128.4 14.0 39.1 59.3 37 43 A L - 0 0 82 -23,-0.5 -23,-2.5 -2,-0.0 2,-0.2 -0.882 9.1-147.8-106.7 105.8 15.5 40.2 62.5 38 44 A F B -A 13 0A 40 -2,-0.8 -25,-0.3 -25,-0.2 -26,-0.1 -0.549 18.4-158.3 -72.1 136.4 19.2 40.5 62.3 39 45 A S > - 0 0 24 -27,-2.1 4,-1.5 -2,-0.2 -1,-0.1 -0.014 37.9 -67.9-104.5-155.9 20.9 39.8 65.5 40 46 A L T 4 S+ 0 0 104 1,-0.2 3,-0.2 2,-0.2 -28,-0.1 0.919 132.3 44.7 -69.7 -44.2 24.4 40.6 67.1 41 47 A G T > S+ 0 0 0 -30,-1.1 4,-0.7 1,-0.2 -29,-0.3 0.829 115.0 50.6 -64.6 -34.3 26.4 38.4 64.7 42 48 A G H > S+ 0 0 0 -31,-1.5 4,-2.0 -30,-0.2 -2,-0.2 0.730 94.6 73.0 -75.5 -23.9 24.4 39.8 61.8 43 49 A G H X S+ 0 0 23 -4,-1.5 4,-2.2 1,-0.2 5,-0.2 0.946 98.5 43.8 -60.9 -52.8 24.9 43.5 62.6 44 50 A P H > S+ 0 0 15 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.866 110.8 56.8 -63.3 -33.6 28.5 43.8 61.7 45 51 A I H X S+ 0 0 1 -4,-0.7 4,-2.3 2,-0.2 -2,-0.2 0.908 108.0 48.1 -58.5 -45.3 27.8 41.8 58.5 46 52 A R H X S+ 0 0 41 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.916 114.7 43.4 -65.5 -43.4 25.1 44.4 57.5 47 53 A Y H X S+ 0 0 174 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.904 114.9 50.4 -67.1 -39.3 27.3 47.4 58.1 48 54 A A H X S+ 0 0 0 -4,-2.7 4,-2.8 -5,-0.2 5,-0.2 0.908 111.0 49.9 -64.2 -41.5 30.4 45.8 56.4 49 55 A L H X S+ 0 0 5 -4,-2.3 4,-2.9 -5,-0.2 5,-0.4 0.947 110.5 47.5 -62.4 -51.0 28.2 44.9 53.4 50 56 A A H X S+ 0 0 25 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.891 116.2 46.0 -55.9 -42.8 26.8 48.4 53.0 51 57 A E H X S+ 0 0 55 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.888 115.1 43.8 -72.1 -49.6 30.3 49.9 53.3 52 58 A V H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.923 118.6 43.8 -60.9 -48.5 32.1 47.5 50.9 53 59 A L H X S+ 0 0 0 -4,-2.9 4,-2.2 -5,-0.2 -2,-0.2 0.902 114.8 49.6 -68.4 -40.9 29.4 47.6 48.3 54 60 A A H X S+ 0 0 26 -4,-2.4 4,-2.7 -5,-0.4 -2,-0.2 0.949 115.7 42.2 -58.6 -53.2 29.0 51.4 48.6 55 61 A K H X S+ 0 0 62 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.872 111.9 55.0 -63.4 -40.7 32.8 52.0 48.2 56 62 A F H X S+ 0 0 4 -4,-2.6 4,-1.0 2,-0.2 -1,-0.2 0.931 112.7 43.9 -55.0 -46.9 33.1 49.4 45.5 57 63 A H H ><>S+ 0 0 0 -4,-2.2 5,-2.5 1,-0.2 3,-0.6 0.908 109.8 53.9 -68.4 -41.4 30.4 51.3 43.5 58 64 A A H ><5S+ 0 0 53 -4,-2.7 3,-1.2 1,-0.2 -1,-0.2 0.901 108.8 50.4 -58.8 -37.7 31.9 54.7 44.2 59 65 A R H 3<5S+ 0 0 143 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.709 107.6 54.0 -71.0 -24.5 35.3 53.5 42.8 60 66 A R T <<5S- 0 0 80 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.269 129.9 -92.7 -90.7 2.6 33.6 52.2 39.7 61 67 A G T < 5S+ 0 0 46 -3,-1.2 68,-0.4 1,-0.3 2,-0.4 0.604 80.6 132.9 100.3 11.9 32.0 55.6 39.0 62 68 A Y < - 0 0 6 -5,-2.5 2,-0.5 -6,-0.1 -1,-0.3 -0.761 54.9-127.8 -92.4 142.1 28.6 55.3 40.7 63 69 A Y E -c 130 0C 102 66,-2.7 68,-3.0 -2,-0.4 2,-0.4 -0.763 27.0-134.5 -79.9 129.5 27.3 58.0 42.8 64 70 A V E +c 131 0C 71 -2,-0.5 2,-0.3 66,-0.2 68,-0.2 -0.732 32.9 169.8 -89.7 136.9 26.2 56.5 46.1 65 71 A V - 0 0 41 66,-2.3 68,-0.4 -2,-0.4 2,-0.4 -0.887 30.9-149.1-139.2 164.5 22.9 57.6 47.5 66 72 A E - 0 0 160 -2,-0.3 68,-0.1 66,-0.1 66,-0.0 -0.980 22.8-166.6-135.0 126.6 20.4 56.9 50.2 67 73 A T - 0 0 8 -2,-0.4 42,-0.0 1,-0.1 -2,-0.0 -0.805 31.9 -78.4-115.7 158.9 16.7 57.6 49.4 68 74 A P - 0 0 64 0, 0.0 -1,-0.1 0, 0.0 40,-0.1 -0.068 24.0-138.1 -59.2 154.7 13.7 57.8 51.7 69 75 A I S S+ 0 0 77 32,-0.1 33,-3.3 67,-0.0 2,-0.3 0.753 87.3 41.3 -79.6 -26.4 11.9 54.8 53.0 70 76 A I E +J 101 0D 71 31,-0.2 2,-0.3 29,-0.0 31,-0.2 -0.744 65.0 176.0-118.3 163.4 8.4 56.3 52.5 71 77 A A E -J 100 0D 3 29,-1.7 29,-2.5 -2,-0.3 2,-0.1 -0.961 38.5 -96.0-159.2 151.3 6.9 58.3 49.6 72 78 A S E > -J 99 0D 43 -2,-0.3 3,-1.6 27,-0.2 4,-0.5 -0.447 41.0-119.8 -57.2 144.9 3.6 59.8 48.5 73 79 A T T 3> S+ 0 0 1 25,-2.3 4,-2.4 1,-0.3 3,-0.3 0.627 107.8 81.3 -67.0 -11.0 1.9 57.4 46.1 74 80 A E H 3> S+ 0 0 103 24,-0.4 4,-2.2 1,-0.2 -1,-0.3 0.876 86.8 58.8 -54.6 -34.0 2.1 60.2 43.6 75 81 A L H <> S+ 0 0 19 -3,-1.6 4,-1.1 1,-0.2 -1,-0.2 0.921 111.5 37.7 -62.9 -40.3 5.7 59.0 43.1 76 82 A F H 4 S+ 0 0 7 -4,-0.5 4,-0.4 -3,-0.3 6,-0.2 0.670 109.5 62.0 -89.4 -19.9 4.5 55.5 42.2 77 83 A K H >< S+ 0 0 86 -4,-2.4 3,-0.7 2,-0.2 4,-0.3 0.909 106.6 46.7 -63.6 -44.8 1.5 56.8 40.2 78 84 A V H 3< S+ 0 0 58 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.879 121.4 36.3 -64.7 -37.7 4.0 58.6 37.8 79 85 A S T 3< S+ 0 0 11 -4,-1.1 -1,-0.2 -5,-0.2 205,-0.2 0.599 117.0 131.2 -66.0 -17.8 6.2 55.5 37.5 80 86 A G < + 0 0 9 -3,-0.7 2,-1.7 -4,-0.4 5,-0.2 0.222 59.3 156.1-119.9 -67.7 3.4 54.0 37.6 81 87 A H + 0 0 88 -4,-0.3 2,-2.3 -3,-0.1 -4,-0.1 -0.594 46.5 166.5 54.9 -63.4 0.8 51.5 36.5 82 88 A I > + 0 0 22 -2,-1.7 4,-2.2 1,-0.3 5,-0.2 -0.358 57.9 73.9 73.5 -57.0 -0.4 51.7 40.1 83 89 A E T 4 S+ 0 0 161 -2,-2.3 -1,-0.3 2,-0.1 4,-0.2 0.869 111.8 33.0 -41.3 -43.3 -3.7 50.0 39.7 84 90 A F T >4 S+ 0 0 129 2,-0.1 3,-1.5 1,-0.1 4,-0.2 0.968 123.1 39.2 -80.6 -57.4 -1.5 46.8 39.4 85 91 A Y G >4 S+ 0 0 80 1,-0.3 3,-2.1 -5,-0.2 4,-0.2 0.734 95.0 82.9 -74.8 -23.7 1.5 47.3 41.7 86 92 A R G >< S+ 0 0 108 -4,-2.2 3,-1.3 1,-0.3 -1,-0.3 0.777 84.0 65.2 -40.1 -33.7 -0.6 49.0 44.3 87 93 A N G < S+ 0 0 111 -3,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.725 100.4 45.7 -74.4 -25.6 -1.4 45.4 45.3 88 94 A N G < S+ 0 0 67 -3,-2.1 51,-2.1 -4,-0.2 2,-0.3 0.179 100.3 97.3 -91.9 8.5 2.2 44.5 46.4 89 95 A M S < S- 0 0 19 -3,-1.3 2,-0.7 -4,-0.2 49,-0.1 -0.809 72.1-132.4-108.7 145.4 2.5 47.8 48.3 90 96 A Y E -K 101 0D 67 11,-0.5 11,-2.1 -2,-0.3 2,-0.3 -0.842 37.4-168.3 -88.4 114.6 2.1 48.7 52.0 91 97 A L E +K 100 0D 55 -2,-0.7 2,-0.3 9,-0.2 9,-0.2 -0.810 13.5 167.5-112.9 146.9 -0.1 51.8 52.0 92 98 A F E -K 99 0D 75 7,-2.9 7,-3.5 -2,-0.3 2,-0.4 -0.968 27.9-110.8-153.1 165.8 -1.0 54.2 54.7 93 99 A D E -K 98 0D 106 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.812 16.8-173.8-104.8 138.1 -2.6 57.6 55.2 94 100 A I E > S-K 97 0D 66 3,-2.4 3,-0.5 -2,-0.4 -2,-0.0 -0.780 80.9 -36.8-138.9 94.9 -1.1 61.0 56.3 95 101 A E T 3 S- 0 0 174 1,-0.4 3,-0.1 -2,-0.2 -2,-0.0 0.785 124.0 -39.2 142.1 55.3 -3.6 63.4 56.8 96 102 A G T 3 S+ 0 0 65 1,-0.2 2,-0.5 0, 0.0 -1,-0.4 0.231 117.8 109.9 87.3 -14.6 -6.0 62.4 54.0 97 103 A H E < - K 0 94D 125 -3,-0.5 -3,-2.4 1,-0.0 2,-0.3 -0.835 68.4-124.5-107.0 132.4 -3.0 61.7 51.7 98 104 A E E + K 0 93D 52 -2,-0.5 -25,-2.3 -5,-0.2 -24,-0.4 -0.520 32.1 175.0 -79.7 129.5 -1.9 58.3 50.5 99 105 A F E -JK 72 92D 49 -7,-3.5 -7,-2.9 -2,-0.3 2,-0.3 -0.853 12.3-153.6-127.9 160.7 1.8 57.2 51.2 100 106 A A E -JK 71 91D 0 -29,-2.5 -29,-1.7 -2,-0.3 2,-0.5 -0.971 25.3-114.7-134.0 148.4 3.6 53.9 50.7 101 107 A V E -JK 70 90D 31 -11,-2.1 -11,-0.5 -2,-0.3 -31,-0.2 -0.737 59.1 -96.2 -73.6 127.3 6.5 52.1 52.2 102 108 A K - 0 0 1 -33,-3.3 35,-2.3 -2,-0.5 3,-0.1 -0.278 42.6-179.8 -52.9 121.4 9.0 52.1 49.3 103 109 A P S S+ 0 0 11 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.607 73.6 17.9 -94.0 -16.2 8.9 48.9 47.2 104 110 A M - 0 0 69 31,-0.1 4,-0.2 1,-0.1 31,-0.1 -0.988 60.2-143.1-151.7 152.6 11.6 50.0 44.8 105 111 A N S >> S+ 0 0 0 -2,-0.3 4,-2.3 1,-0.2 3,-0.6 0.641 76.7 96.3 -89.9 -17.9 14.3 52.7 44.7 106 112 A C H 3> S+ 0 0 8 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.761 81.4 46.7 -41.5 -57.7 13.9 53.5 40.9 107 113 A P H 3> S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.871 114.1 50.0 -59.6 -37.8 11.6 56.6 41.0 108 114 A Y H <> S+ 0 0 41 -3,-0.6 4,-1.9 -4,-0.2 -2,-0.2 0.946 109.8 50.1 -64.2 -45.6 13.7 58.2 43.8 109 115 A H H X S+ 0 0 2 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.842 111.3 50.4 -61.9 -35.5 16.9 57.6 41.8 110 116 A I H X S+ 0 0 6 -4,-2.0 4,-2.9 -5,-0.2 -1,-0.2 0.864 106.4 53.2 -69.1 -40.3 15.2 59.2 38.8 111 117 A L H X S+ 0 0 74 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.884 108.2 52.1 -58.3 -39.0 14.2 62.3 40.8 112 118 A L H X S+ 0 0 58 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.884 109.9 48.0 -66.6 -43.4 17.8 62.6 41.9 113 119 A F H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.955 112.7 49.9 -52.5 -51.9 18.9 62.6 38.2 114 120 A L H X S+ 0 0 44 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.876 108.5 51.8 -59.8 -40.0 16.1 65.1 37.5 115 121 A N H X S+ 0 0 79 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.897 110.1 48.7 -63.9 -39.6 17.3 67.4 40.3 116 122 A E H X>S+ 0 0 65 -4,-1.6 4,-2.8 2,-0.2 5,-0.5 0.829 110.1 51.7 -71.0 -33.8 20.9 67.4 39.0 117 123 A V H X5S+ 0 0 7 -4,-2.1 4,-2.2 3,-0.2 -1,-0.2 0.932 109.0 50.5 -67.0 -43.7 19.8 68.2 35.5 118 124 A A H <5S+ 0 0 57 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.927 119.3 37.4 -59.0 -43.6 17.7 71.1 36.7 119 125 A K H <5S+ 0 0 129 -4,-1.9 -2,-0.2 -5,-0.1 -1,-0.2 0.893 137.5 13.3 -72.4 -44.6 20.8 72.5 38.7 120 126 A H H ><5S- 0 0 74 -4,-2.8 3,-1.8 1,-0.2 -3,-0.2 0.525 80.2-168.4-120.0 -11.5 23.7 71.7 36.3 121 127 A R G ><> - 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