==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 24-APR-92 1AAZ . COMPND 2 MOLECULE: GLUTAREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE T4; . AUTHOR H.EKLUND,M.INGELMAN,B.-O.SODERBERG,T.UHLIN,P.NORDLUND, . 174 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10446.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 114 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 11.5 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 . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 . 14 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 50 28.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.3 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 2 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 M 0 0 113 0, 0.0 30,-0.3 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 137.7 19.8 30.0 -8.0 2 2 A F E -a 31 0A 0 28,-2.1 30,-2.5 70,-0.1 2,-0.5 -0.494 360.0-135.0 -73.5 157.4 21.2 26.5 -8.3 3 3 A K E -aB 32 69A 61 66,-2.3 66,-2.7 28,-0.2 2,-0.5 -0.979 21.1-174.4-118.7 117.3 24.7 25.7 -6.9 4 4 A V E -aB 33 68A 0 28,-2.9 30,-3.3 -2,-0.5 2,-0.4 -0.968 5.0-164.9-112.2 122.3 26.9 23.7 -9.2 5 5 A Y E +aB 34 67A 0 62,-3.1 62,-2.0 -2,-0.5 2,-0.3 -0.907 38.7 96.1-100.9 140.6 30.3 22.6 -7.7 6 6 A G E -a 35 0A 0 28,-2.3 30,-1.6 -2,-0.4 31,-0.4 -0.994 64.1 -52.9 173.5-166.4 32.9 21.4 -10.3 7 7 A Y - 0 0 34 -2,-0.3 2,-0.8 28,-0.2 7,-0.1 -0.739 34.3-127.4-102.6 149.7 35.9 21.9 -12.6 8 8 A D >> - 0 0 46 -2,-0.3 3,-3.0 29,-0.3 4,-2.6 -0.869 26.4-142.0 -86.8 110.4 36.5 24.5 -15.2 9 9 A S T 34 S+ 0 0 33 -2,-0.8 -1,-0.1 1,-0.3 4,-0.1 0.708 97.8 68.3 -57.0 -14.0 37.4 22.1 -18.1 10 10 A N T 34 S+ 0 0 158 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.611 115.0 27.9 -70.5 -22.8 40.0 24.7 -19.3 11 11 A I T <4 S+ 0 0 50 -3,-3.0 2,-0.4 1,-0.3 -2,-0.2 0.735 144.3 5.3-104.9 -49.3 41.9 23.8 -16.1 12 12 A H S < S- 0 0 83 -4,-2.6 -1,-0.3 25,-0.1 -2,-0.2 -0.977 84.6-112.4-143.6 121.3 40.7 20.2 -15.6 13 13 A K + 0 0 171 -2,-0.4 2,-0.2 -3,-0.1 -5,-0.1 -0.297 44.5 157.3 -57.0 129.7 38.5 18.3 -18.0 14 14 A a > + 0 0 13 -7,-0.1 4,-1.6 1,-0.0 3,-0.3 -0.701 13.3 178.2-152.2 88.9 35.1 17.7 -16.6 15 15 A V H > S+ 0 0 80 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.849 84.6 56.1 -70.8 -25.9 32.5 17.1 -19.5 16 16 A Y H > S+ 0 0 116 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.810 102.2 55.8 -73.6 -27.2 29.8 16.5 -16.9 17 17 A a H > S+ 0 0 0 -3,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.950 111.1 44.5 -67.3 -42.2 30.4 19.8 -15.4 18 18 A D H X S+ 0 0 37 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.900 110.1 53.5 -71.3 -36.3 29.9 21.4 -18.8 19 19 A N H X S+ 0 0 44 -4,-2.4 4,-2.9 1,-0.2 3,-0.2 0.969 107.5 53.6 -59.5 -49.1 26.8 19.4 -19.5 20 20 A A H X S+ 0 0 0 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.831 110.3 45.4 -54.6 -39.4 25.3 20.5 -16.2 21 21 A K H X S+ 0 0 43 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.875 112.8 51.3 -73.1 -35.2 25.9 24.2 -17.1 22 22 A R H X S+ 0 0 141 -4,-2.4 4,-2.3 -3,-0.2 -2,-0.2 0.958 109.1 50.8 -66.1 -44.8 24.5 23.7 -20.6 23 23 A L H X S+ 0 0 27 -4,-2.9 4,-2.2 1,-0.2 3,-0.2 0.933 111.1 46.9 -58.7 -47.5 21.3 22.0 -19.2 24 24 A L H <>S+ 0 0 0 -4,-1.7 5,-2.8 1,-0.2 -1,-0.2 0.858 111.6 52.0 -66.8 -29.9 20.6 24.8 -16.7 25 25 A T H ><5S+ 0 0 80 -4,-1.7 3,-0.7 3,-0.2 -1,-0.2 0.875 107.9 51.6 -70.8 -35.9 21.2 27.4 -19.5 26 26 A V H 3<5S+ 0 0 106 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.886 113.1 45.3 -64.3 -41.1 18.7 25.6 -21.7 27 27 A K T 3<5S- 0 0 82 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.446 108.8-127.8 -84.6 1.8 16.1 25.7 -18.9 28 28 A K T < 5 + 0 0 158 -3,-0.7 -3,-0.2 1,-0.2 -2,-0.1 0.914 55.8 154.4 47.6 46.3 17.0 29.3 -18.2 29 29 A Q < - 0 0 13 -5,-2.8 -1,-0.2 -6,-0.1 -2,-0.1 -0.913 44.8-125.9-103.7 109.5 17.5 28.3 -14.6 30 30 A P + 0 0 83 0, 0.0 -28,-2.1 0, 0.0 2,-0.3 -0.378 39.0 171.4 -60.8 138.6 19.9 30.7 -12.9 31 31 A F E -a 2 0A 57 -30,-0.3 2,-0.5 -2,-0.0 -28,-0.2 -0.964 32.9-134.7-148.3 157.3 22.9 29.1 -11.3 32 32 A E E -a 3 0A 83 -30,-2.5 -28,-2.9 -2,-0.3 2,-0.5 -0.973 20.4-148.8-113.0 126.6 26.2 29.8 -9.6 33 33 A F E -a 4 0A 46 -2,-0.5 2,-0.6 -30,-0.2 -28,-0.2 -0.860 9.5-158.9 -96.1 125.5 29.2 27.7 -10.7 34 34 A I E -a 5 0A 12 -30,-3.3 -28,-2.3 -2,-0.5 2,-0.7 -0.907 5.9-150.0-112.7 116.0 31.8 27.1 -7.9 35 35 A N E -a 6 0A 35 -2,-0.6 -28,-0.2 -30,-0.2 12,-0.1 -0.739 9.0-169.4 -91.0 113.4 35.2 26.1 -9.1 36 36 A I S S+ 0 0 3 -30,-1.6 8,-2.3 -2,-0.7 -1,-0.1 0.410 85.5 39.3 -82.3 -2.3 36.9 23.9 -6.5 37 37 A M + 0 0 21 -31,-0.4 -29,-0.3 6,-0.3 -1,-0.2 -0.601 64.8 173.1-144.0 78.7 40.3 24.1 -8.3 38 38 A P S S+ 0 0 62 0, 0.0 2,-0.3 0, 0.0 5,-0.1 0.570 72.3 27.9 -67.6 -7.9 40.7 27.7 -9.6 39 39 A E B > S-D 42 0B 123 3,-0.9 3,-2.7 -28,-0.0 -28,-0.1 -0.978 99.7 -89.3-153.1 144.5 44.3 27.1 -10.7 40 40 A K T 3 S+ 0 0 167 -2,-0.3 3,-0.1 1,-0.3 -28,-0.0 -0.310 116.9 11.7 -51.3 125.4 46.2 23.9 -11.8 41 41 A G T 3 S+ 0 0 72 1,-0.1 2,-0.4 -4,-0.1 -1,-0.3 0.523 107.9 96.6 80.0 7.4 47.6 22.4 -8.6 42 42 A V B < -D 39 0B 68 -3,-2.7 -3,-0.9 2,-0.0 2,-0.3 -0.960 54.6-161.1-130.7 119.3 45.6 24.6 -6.1 43 43 A F - 0 0 77 -2,-0.4 2,-1.5 -6,-0.2 -6,-0.3 -0.702 28.2-119.8 -92.0 148.2 42.3 23.3 -4.5 44 44 A D > - 0 0 44 -8,-2.3 4,-2.1 -2,-0.3 3,-0.4 -0.702 30.5-169.0 -86.1 94.5 40.0 25.9 -3.0 45 45 A D H > S+ 0 0 128 -2,-1.5 4,-1.7 1,-0.2 -1,-0.2 0.811 79.1 55.0 -52.0 -39.5 40.1 24.5 0.5 46 46 A E H > S+ 0 0 126 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.916 110.3 43.7 -63.9 -45.0 37.3 26.7 1.8 47 47 A K H > S+ 0 0 52 -3,-0.4 4,-2.5 2,-0.2 -2,-0.2 0.840 112.9 51.9 -78.5 -28.9 34.7 25.6 -0.9 48 48 A I H X S+ 0 0 16 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.881 109.3 50.7 -68.8 -36.4 35.7 21.9 -0.6 49 49 A A H X S+ 0 0 53 -4,-1.7 4,-2.2 -5,-0.3 -2,-0.2 0.939 111.2 49.6 -64.9 -40.2 35.1 22.1 3.1 50 50 A E H X S+ 0 0 65 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.953 112.9 46.0 -58.3 -51.8 31.8 23.7 2.4 51 51 A L H X S+ 0 0 1 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.968 112.5 48.2 -60.7 -54.7 30.8 21.0 -0.1 52 52 A L H X>S+ 0 0 23 -4,-2.8 5,-2.9 1,-0.2 4,-0.9 0.874 110.3 53.3 -57.2 -39.2 31.9 18.0 2.2 53 53 A T H ><5S+ 0 0 113 -4,-2.2 3,-1.3 -5,-0.2 -1,-0.2 0.964 110.2 46.8 -59.5 -50.2 30.1 19.5 5.1 54 54 A K H 3<5S+ 0 0 100 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.881 116.6 44.4 -62.0 -38.8 26.8 19.7 3.0 55 55 A L H 3<5S- 0 0 26 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.565 109.8-126.4 -79.1 -8.7 27.3 16.2 1.8 56 56 A G T <<5 + 0 0 69 -3,-1.3 2,-0.4 -4,-0.9 -3,-0.2 0.879 58.7 148.6 65.0 35.9 28.2 15.0 5.3 57 57 A R < - 0 0 111 -5,-2.9 -1,-0.2 -6,-0.2 -2,-0.1 -0.874 47.4-157.2-113.8 140.7 31.5 13.5 4.1 58 58 A D S S+ 0 0 166 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.1 0.564 79.1 38.8 -84.6 -14.6 34.7 13.2 5.9 59 59 A T - 0 0 76 2,-0.1 -1,-0.1 1,-0.1 4,-0.1 -0.979 57.2-146.1-147.1 152.4 36.7 13.0 2.7 60 60 A Q S > S+ 0 0 71 -2,-0.3 3,-2.0 2,-0.1 -1,-0.1 0.638 77.0 105.4 -80.1 -25.4 37.1 14.2 -0.8 61 61 A I T 3 S+ 0 0 143 1,-0.3 -2,-0.1 -3,-0.1 3,-0.1 -0.404 87.7 22.0 -61.7 126.5 38.3 10.7 -1.8 62 62 A G T 3 S+ 0 0 60 1,-0.3 -1,-0.3 -2,-0.1 -2,-0.1 -0.048 91.7 139.7 103.5 -29.8 35.4 9.2 -3.6 63 63 A L < - 0 0 30 -3,-2.0 -1,-0.3 1,-0.1 2,-0.3 -0.217 38.3-154.1 -57.8 132.7 33.8 12.6 -4.5 64 64 A T - 0 0 84 -3,-0.1 -1,-0.1 2,-0.1 13,-0.0 -0.725 20.9-105.9-105.9 142.3 32.4 12.8 -7.9 65 65 A M S S+ 0 0 33 -2,-0.3 -59,-0.2 2,-0.0 -49,-0.1 -0.890 85.8 41.4-118.1 155.5 32.0 16.2 -9.8 66 66 A P - 0 0 3 0, 0.0 2,-0.5 0, 0.0 -60,-0.2 0.706 66.1-173.6 -73.9 161.6 29.8 18.1 -10.7 67 67 A Q E -B 5 0A 7 -62,-2.0 -62,-3.1 -2,-0.1 2,-0.4 -0.998 9.4-160.6-124.2 125.9 27.7 18.2 -7.5 68 68 A V E -BC 4 77A 0 9,-2.6 8,-2.6 -2,-0.5 9,-2.1 -0.917 9.0-164.2-119.5 138.7 24.5 20.2 -7.9 69 69 A F E -BC 3 75A 8 -66,-2.7 -66,-2.3 -2,-0.4 6,-0.2 -0.936 24.1-117.9-121.1 138.0 22.3 21.7 -5.3 70 70 A A > - 0 0 3 4,-3.0 3,-2.0 -2,-0.4 40,-0.0 -0.261 31.0-105.8 -65.1 160.0 18.7 22.9 -5.8 71 71 A P T 3 S+ 0 0 55 0, 0.0 -1,-0.1 0, 0.0 -69,-0.0 0.797 124.9 54.7 -60.4 -27.2 17.7 26.6 -5.3 72 72 A D T 3 S- 0 0 54 2,-0.1 -70,-0.1 37,-0.0 49,-0.0 0.521 125.5-104.7 -83.9 -6.3 16.0 25.4 -2.1 73 73 A G S < S+ 0 0 50 -3,-2.0 2,-0.0 1,-0.3 -71,-0.0 0.227 73.0 140.3 103.1 -11.6 19.3 23.8 -0.8 74 74 A S - 0 0 46 -5,-0.1 -4,-3.0 1,-0.1 2,-0.4 -0.364 56.9-116.2 -66.4 139.5 18.5 20.1 -1.5 75 75 A H E +C 69 0A 86 -6,-0.2 -6,-0.2 1,-0.2 -1,-0.1 -0.674 34.0 175.0 -76.9 128.5 21.3 18.0 -2.9 76 76 A I E - 0 0 25 -8,-2.6 2,-0.5 -2,-0.4 -7,-0.2 0.763 29.7-150.0 -99.0 -46.5 20.4 16.7 -6.3 77 77 A G E -C 68 0A 6 -9,-2.1 -9,-2.6 4,-0.1 -1,-0.3 -0.928 41.0 -1.5 118.6-134.4 23.8 15.1 -7.1 78 78 A G S > S- 0 0 14 -2,-0.5 4,-1.9 -11,-0.2 5,-0.1 -0.047 81.9 -80.0 -90.4-169.8 25.4 14.6 -10.4 79 79 A F H > S+ 0 0 20 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.868 124.8 52.8 -62.0 -40.7 24.5 15.4 -13.9 80 80 A D H > S+ 0 0 80 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.926 110.1 50.2 -67.1 -33.7 22.2 12.4 -14.5 81 81 A Q H > S+ 0 0 79 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.870 109.0 51.3 -67.8 -36.3 20.3 13.4 -11.4 82 82 A L H >X S+ 0 0 0 -4,-1.9 4,-0.7 2,-0.2 3,-0.5 0.967 109.8 50.0 -65.3 -46.6 20.0 16.9 -12.7 83 83 A R H >< S+ 0 0 134 -4,-2.6 3,-0.9 1,-0.3 -2,-0.2 0.895 111.0 48.9 -57.4 -43.4 18.7 15.7 -16.0 84 84 A E H >< S+ 0 0 136 -4,-2.3 3,-1.4 1,-0.2 -1,-0.3 0.815 101.7 65.6 -66.8 -27.5 16.1 13.6 -14.3 85 85 A Y H << S+ 0 0 30 -4,-1.6 -1,-0.2 -3,-0.5 -2,-0.2 0.703 102.6 46.3 -70.5 -22.9 15.1 16.5 -12.1 86 86 A F T << 0 0 22 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.300 360.0 360.0-101.1 6.2 13.7 18.5 -15.1 87 87 A K < 0 0 225 -3,-1.4 -2,-0.2 -4,-0.1 -3,-0.1 0.930 360.0 360.0 -93.6 360.0 11.8 15.6 -16.6 88 !* 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 89 1 B M 0 0 121 0, 0.0 30,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 117.5 4.9 33.2 -3.4 90 2 B F E -e 119 0C 4 28,-2.6 30,-2.7 69,-0.1 2,-0.5 -0.577 360.0-137.8 -81.1 149.8 3.3 29.8 -2.6 91 3 B K E -eF 120 157C 62 66,-2.2 66,-2.5 28,-0.2 2,-0.5 -0.969 19.3-170.0-111.0 126.3 3.4 28.6 1.0 92 4 B V E -eF 121 156C 0 28,-2.7 30,-3.2 -2,-0.5 2,-0.5 -0.967 6.1-163.3-118.2 116.2 4.3 24.9 1.4 93 5 B Y E +eF 122 155C 0 62,-3.0 62,-1.9 -2,-0.5 2,-0.3 -0.887 42.5 100.6 -96.4 131.3 3.9 23.2 4.9 94 6 B G E -e 123 0C 0 28,-2.6 30,-2.6 -2,-0.5 31,-0.5 -0.890 64.2 -64.6-172.7-159.4 5.8 20.0 5.1 95 7 B Y - 0 0 33 -2,-0.3 2,-0.6 28,-0.2 7,-0.1 -0.845 33.8-125.0-118.2 151.3 8.8 18.0 6.2 96 8 B D >> - 0 0 58 -2,-0.3 3,-2.3 29,-0.3 4,-2.2 -0.893 25.3-136.5 -92.1 120.2 12.4 18.2 5.2 97 9 B S T 34 S+ 0 0 20 -2,-0.6 4,-0.1 1,-0.3 -1,-0.1 0.669 100.2 65.9 -58.3 -15.8 13.2 14.7 4.0 98 10 B N T 34 S+ 0 0 148 2,-0.2 -1,-0.3 1,-0.2 3,-0.1 0.682 114.2 33.0 -77.3 -15.2 16.6 14.7 5.9 99 11 B I T <4 S- 0 0 38 -3,-2.3 2,-0.3 1,-0.3 -2,-0.2 0.750 142.9 -1.8-106.1 -42.7 14.6 14.8 9.1 100 12 B H S < S- 0 0 92 -4,-2.2 -1,-0.3 28,-0.1 -2,-0.2 -0.886 85.7-107.9-155.0 118.5 11.5 12.8 8.1 101 13 B K + 0 0 159 -2,-0.3 2,-0.2 -3,-0.1 -4,-0.1 -0.271 41.0 168.6 -55.5 127.9 11.1 11.3 4.6 102 14 B b > + 0 0 10 -7,-0.1 4,-2.6 1,-0.1 -5,-0.2 -0.737 10.7 177.5-147.1 89.0 8.4 13.1 2.6 103 15 B V H > S+ 0 0 86 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.922 85.3 51.9 -60.5 -44.7 8.5 12.1 -1.0 104 16 B Y H > S+ 0 0 124 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.885 108.0 52.0 -59.7 -41.3 5.4 14.3 -1.8 105 17 B b H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.942 110.2 48.7 -61.3 -49.5 7.1 17.3 -0.2 106 18 B D H X S+ 0 0 62 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.938 112.5 48.9 -54.2 -45.4 10.3 16.8 -2.3 107 19 B N H X S+ 0 0 43 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.886 108.3 52.7 -64.6 -38.3 8.1 16.5 -5.5 108 20 B A H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.944 111.9 46.3 -63.1 -45.4 6.1 19.7 -4.7 109 21 B K H X S+ 0 0 16 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.901 112.2 50.6 -63.0 -41.9 9.4 21.7 -4.3 110 22 B R H X S+ 0 0 61 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.958 111.1 48.7 -62.2 -47.1 10.8 20.2 -7.5 111 23 B L H X S+ 0 0 12 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.940 112.0 48.3 -59.5 -48.9 7.6 21.1 -9.4 112 24 B L H <>S+ 0 0 0 -4,-2.6 5,-2.5 1,-0.2 -1,-0.2 0.919 112.6 49.0 -60.5 -40.2 7.6 24.7 -8.1 113 25 B T H ><5S+ 0 0 8 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.937 109.3 51.1 -61.8 -50.3 11.3 25.1 -9.0 114 26 B V H 3<5S+ 0 0 43 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.862 113.8 45.5 -55.2 -40.3 10.9 23.7 -12.5 115 27 B K T 3<5S- 0 0 90 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.362 112.9-121.4 -86.3 -0.4 8.0 26.1 -13.1 116 28 B K T < 5 + 0 0 109 -3,-1.6 -3,-0.2 1,-0.2 -2,-0.1 0.834 56.9 153.0 63.8 38.0 10.0 29.1 -11.5 117 29 B Q < - 0 0 66 -5,-2.5 -1,-0.2 -6,-0.2 2,-0.1 -0.857 44.5-125.9 -99.9 123.2 7.5 29.8 -8.8 118 30 B P + 0 0 71 0, 0.0 -28,-2.6 0, 0.0 2,-0.3 -0.411 36.5 178.8 -56.7 139.6 8.8 31.4 -5.6 119 31 B F E -e 90 0C 43 -30,-0.3 2,-0.5 -2,-0.1 -28,-0.2 -0.998 29.3-142.7-149.7 152.7 7.8 29.5 -2.4 120 32 B E E -e 91 0C 78 -30,-2.7 -28,-2.7 -2,-0.3 2,-0.5 -0.939 21.1-150.9-110.9 127.7 8.2 29.6 1.3 121 33 B F E -e 92 0C 51 -2,-0.5 2,-0.7 -30,-0.2 -28,-0.2 -0.919 5.3-160.4-103.9 130.0 8.7 26.2 2.9 122 34 B I E -e 93 0C 12 -30,-3.2 -28,-2.6 -2,-0.5 2,-0.6 -0.949 8.8-150.5-114.6 113.8 7.4 25.9 6.5 123 35 B N E -e 94 0C 33 -2,-0.7 -28,-0.2 -30,-0.2 12,-0.1 -0.758 10.6-170.7 -82.8 120.6 9.0 23.0 8.1 124 36 B I S S+ 0 0 1 -30,-2.6 8,-2.8 -2,-0.6 12,-0.2 0.574 84.1 43.0 -93.1 -5.7 6.6 21.7 10.8 125 37 B M + 0 0 12 -31,-0.5 -29,-0.3 6,-0.3 -1,-0.3 -0.701 69.2 177.3-132.7 77.9 9.1 19.3 12.3 126 38 B P S S+ 0 0 48 0, 0.0 2,-0.3 0, 0.0 5,-0.1 0.705 71.0 16.1 -63.2 -19.6 12.3 21.4 12.4 127 39 B E B > S-H 130 0D 136 3,-1.0 3,-2.5 -3,-0.1 -28,-0.1 -0.968 108.4 -61.6-149.5 161.0 14.2 18.5 14.2 128 40 B K T 3 S- 0 0 156 -2,-0.3 3,-0.1 1,-0.3 -28,-0.1 -0.205 119.0 -11.0 -54.0 116.7 13.7 14.8 14.7 129 41 B G T 3 S+ 0 0 65 1,-0.2 2,-0.5 -30,-0.1 -1,-0.3 0.747 107.0 117.5 65.9 30.8 10.6 14.2 16.7 130 42 B V B < -H 127 0D 82 -3,-2.5 -3,-1.0 2,-0.0 2,-0.3 -0.935 49.4-159.8-131.2 102.7 10.2 17.9 17.5 131 43 B F - 0 0 77 -2,-0.5 2,-1.2 -6,-0.2 -6,-0.3 -0.667 20.5-128.4 -83.8 137.8 7.0 19.5 16.1 132 44 B D > - 0 0 52 -8,-2.8 4,-2.2 -2,-0.3 5,-0.2 -0.721 24.9-169.0 -80.1 98.3 6.8 23.2 15.7 133 45 B D H > S+ 0 0 127 -2,-1.2 4,-2.5 2,-0.2 -1,-0.2 0.828 79.4 57.9 -59.4 -35.5 3.5 23.7 17.6 134 46 B E H > S+ 0 0 141 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.978 111.5 39.7 -59.3 -57.8 3.1 27.4 16.4 135 47 B K H > S+ 0 0 41 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.833 113.1 54.4 -71.9 -24.9 3.2 26.5 12.7 136 48 B I H X S+ 0 0 21 -4,-2.2 4,-2.7 2,-0.2 5,-0.3 0.963 109.1 50.6 -66.7 -43.3 1.1 23.3 13.2 137 49 B A H X S+ 0 0 53 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.902 108.4 52.2 -59.4 -41.4 -1.5 25.6 14.9 138 50 B E H X S+ 0 0 61 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.955 112.0 45.2 -61.5 -48.0 -1.4 28.0 12.0 139 51 B L H X S+ 0 0 2 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.927 111.4 50.6 -61.3 -48.9 -2.0 25.2 9.4 140 52 B L H X>S+ 0 0 27 -4,-2.7 4,-2.6 1,-0.2 5,-1.8 0.899 111.9 50.0 -60.5 -35.2 -4.8 23.5 11.3 141 53 B T H <5S+ 0 0 119 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.887 108.3 51.1 -67.9 -39.7 -6.5 26.9 11.6 142 54 B K H <5S+ 0 0 90 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.794 118.7 39.7 -69.3 -24.1 -6.2 27.7 7.9 143 55 B L H <5S- 0 0 35 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.854 102.9-125.3 -91.5 -34.0 -7.7 24.3 7.1 144 56 B G T <5 + 0 0 64 -4,-2.6 2,-0.2 1,-0.3 -3,-0.2 0.699 64.9 137.1 86.3 27.2 -10.5 24.1 9.8 145 57 B R < - 0 0 123 -5,-1.8 -1,-0.3 -6,-0.2 -2,-0.1 -0.565 46.2-162.6 -95.7 163.6 -9.1 20.8 11.0 146 58 B D S S+ 0 0 155 -2,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.241 75.9 47.4-128.2 8.3 -8.7 19.8 14.6 147 59 B T - 0 0 90 -7,-0.1 -1,-0.2 1,-0.0 -2,-0.0 -0.983 55.6-157.3-143.6 153.3 -6.2 16.9 13.9 148 60 B Q S S+ 0 0 62 -2,-0.3 3,-0.4 -3,-0.1 -1,-0.0 0.208 76.6 89.5-110.4 16.2 -3.1 16.5 11.8 149 61 B I S S+ 0 0 154 1,-0.2 -1,-0.1 3,-0.0 0, 0.0 0.908 87.4 43.6 -83.9 -38.9 -3.4 12.6 11.6 150 62 B G S S+ 0 0 68 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 0.441 93.0 119.9 -84.0 13.9 -5.5 12.3 8.4 151 63 B L - 0 0 23 -3,-0.4 2,-0.2 1,-0.0 -3,-0.1 -0.484 56.8-142.1 -94.7 130.2 -3.5 14.9 6.6 152 64 B T - 0 0 77 -2,-0.3 -2,-0.0 2,-0.1 -1,-0.0 -0.618 36.4-105.8 -79.9 154.5 -1.5 14.5 3.5 153 65 B M S S+ 0 0 17 -2,-0.2 14,-0.3 2,-0.0 2,-0.2 -0.895 89.4 42.9-115.5 145.8 1.8 16.4 3.4 154 66 B P - 0 0 0 0, 0.0 2,-0.5 0, 0.0 -60,-0.2 0.726 65.3-161.8 -78.9 176.2 2.7 18.9 2.0 155 67 B Q E -F 93 0C 9 -62,-1.9 -62,-3.0 -2,-0.2 2,-0.4 -0.999 16.0-163.4-120.0 119.2 -0.2 21.3 2.3 156 68 B V E -FG 92 165C 0 9,-2.1 8,-2.7 -2,-0.5 9,-1.7 -0.886 11.0-164.5-113.4 137.3 0.2 24.1 -0.3 157 69 B F E -FG 91 163C 13 -66,-2.5 -66,-2.2 -2,-0.4 6,-0.2 -0.955 22.4-122.8-120.3 137.8 -1.4 27.5 -0.5 158 70 B A > - 0 0 5 4,-3.0 3,-2.3 -2,-0.4 -67,-0.0 -0.276 35.8 -94.0 -68.7 163.5 -1.4 29.7 -3.6 159 71 B P T 3 S+ 0 0 77 0, 0.0 -1,-0.1 0, 0.0 -69,-0.1 0.639 126.8 48.3 -53.3 -20.5 -0.0 33.3 -3.9 160 72 B D T 3 S- 0 0 125 2,-0.1 -70,-0.1 0, 0.0 -2,-0.0 0.306 125.3 -96.9-106.4 11.5 -3.5 34.6 -3.1 161 73 B G S < S+ 0 0 52 -3,-2.3 2,-0.0 1,-0.3 -71,-0.0 0.177 72.6 145.3 99.4 -19.5 -4.3 32.4 -0.1 162 74 B S - 0 0 73 -5,-0.1 -4,-3.0 1,-0.1 2,-0.5 -0.301 52.5-117.9 -61.1 135.7 -6.3 29.7 -1.8 163 75 B H E +G 157 0C 82 -6,-0.2 -6,-0.2 1,-0.2 -1,-0.1 -0.612 37.3 168.7 -74.3 118.0 -5.9 26.2 -0.5 164 76 B I E - 0 0 8 -8,-2.7 2,-0.4 -2,-0.5 -7,-0.2 0.840 26.7-157.0 -95.7 -53.6 -4.5 23.9 -3.1 165 77 B G E -G 156 0C 5 -9,-1.7 -9,-2.1 4,-0.1 -1,-0.2 -0.948 39.3 -4.0 117.5-141.2 -3.6 20.8 -0.9 166 78 B G S > S- 0 0 10 -2,-0.4 4,-2.5 -11,-0.2 5,-0.2 -0.019 83.9 -78.1 -84.0-171.4 -1.1 18.1 -1.6 167 79 B F H > S+ 0 0 19 -14,-0.3 4,-2.4 1,-0.2 5,-0.2 0.817 126.0 57.8 -59.6 -35.9 1.1 17.3 -4.6 168 80 B D H > S+ 0 0 97 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.954 110.3 42.9 -60.0 -47.6 -1.8 15.8 -6.6 169 81 B Q H > S+ 0 0 112 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.911 113.3 52.5 -66.0 -41.8 -3.8 19.0 -6.5 170 82 B L H X S+ 0 0 0 -4,-2.5 4,-1.1 2,-0.2 -1,-0.2 0.903 107.2 51.6 -62.6 -37.8 -0.6 21.1 -7.1 171 83 B R H < S+ 0 0 100 -4,-2.4 3,-0.5 1,-0.2 -1,-0.2 0.934 112.4 48.3 -64.2 -38.2 0.1 19.0 -10.3 172 84 B E H >< S+ 0 0 113 -4,-2.0 3,-1.7 1,-0.2 -2,-0.2 0.862 101.9 63.6 -66.7 -35.2 -3.5 19.7 -11.2 173 85 B Y H 3< S+ 0 0 109 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.795 103.3 48.2 -59.3 -30.9 -3.0 23.5 -10.5 174 86 B F T 3< 0 0 45 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.339 360.0 360.0 -95.7 9.8 -0.4 23.8 -13.3 175 87 B K < 0 0 189 -3,-1.7 -1,-0.2 -4,-0.1 -2,-0.1 0.869 360.0 360.0 -77.7 360.0 -2.4 22.0 -16.0