==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 31-OCT-08 3F3R . COMPND 2 MOLECULE: THIOREDOXIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR Y.R.ZHANG,R.BAO,C.Z.ZHOU,Y.X.CHEN . 210 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9667.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 80.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 15.7 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 . 2 1.0 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 . 21 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 60 28.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 0 2 2 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 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 PARALLEL BRIDGES PER LADDER . 0 0 1 0 1 3 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 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 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 -2 A H 0 0 164 0, 0.0 3,-0.4 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 149.6 -12.4 5.4 12.9 2 -1 A H + 0 0 166 1,-0.2 0, 0.0 2,-0.1 0, 0.0 -0.476 360.0 28.3 -82.6 162.7 -9.8 8.3 12.6 3 0 A H + 0 0 174 -2,-0.1 -1,-0.2 1,-0.1 0, 0.0 0.715 69.2 145.9 67.5 25.3 -6.2 7.7 11.5 4 1 A M + 0 0 39 -3,-0.4 51,-0.8 1,-0.1 2,-0.6 0.784 61.9 50.7 -71.4 -27.0 -6.8 4.6 9.4 5 2 A V E S-a 55 0A 20 49,-0.1 2,-0.4 51,-0.0 51,-0.2 -0.952 74.5-162.5-111.9 119.2 -4.1 5.3 6.7 6 3 A T E -a 56 0A 67 49,-2.0 51,-2.4 -2,-0.6 2,-0.6 -0.830 15.1-130.9-101.7 143.3 -0.7 6.1 8.0 7 4 A Q E -a 57 0A 43 -2,-0.4 51,-0.2 49,-0.2 2,-0.2 -0.797 23.7-127.7 -87.6 123.4 2.1 7.8 6.0 8 5 A F - 0 0 3 49,-2.6 51,-0.4 -2,-0.6 3,-0.1 -0.499 24.6-177.8 -64.6 139.2 5.5 6.0 6.2 9 6 A K + 0 0 123 1,-0.2 2,-0.3 -2,-0.2 -1,-0.1 0.622 63.9 23.2-114.2 -21.3 8.4 8.3 7.2 10 7 A T S > S- 0 0 61 1,-0.1 4,-1.5 53,-0.1 -1,-0.2 -0.959 71.2-118.7-139.6 161.5 11.4 5.9 7.0 11 8 A A H > S+ 0 0 17 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.886 115.5 57.3 -60.6 -40.6 12.5 2.7 5.3 12 9 A S H > S+ 0 0 82 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.871 101.7 55.0 -61.8 -38.3 12.8 1.0 8.7 13 10 A E H > S+ 0 0 84 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.920 109.4 48.0 -57.9 -47.7 9.2 1.8 9.6 14 11 A F H X S+ 0 0 2 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.945 108.6 52.9 -56.2 -52.0 8.1 0.0 6.4 15 12 A D H < S+ 0 0 82 -4,-2.5 4,-0.5 1,-0.2 -2,-0.2 0.894 114.8 42.7 -54.9 -42.8 10.3 -3.0 7.1 16 13 A S H >< S+ 0 0 90 -4,-2.2 3,-1.1 -5,-0.2 4,-0.3 0.934 112.4 52.5 -68.4 -45.9 8.7 -3.3 10.6 17 14 A A H >< S+ 0 0 7 -4,-2.7 3,-1.5 1,-0.3 -2,-0.2 0.914 106.1 52.1 -61.4 -42.4 5.1 -2.7 9.5 18 15 A I T 3< S+ 0 0 19 -4,-2.5 66,-2.5 1,-0.3 -1,-0.3 0.639 97.0 69.8 -72.7 -12.9 5.1 -5.3 6.8 19 16 A A T < S+ 0 0 55 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.550 75.6 117.6 -78.3 -8.8 6.3 -8.0 9.3 20 17 A Q S < S- 0 0 57 -3,-1.5 63,-1.8 -4,-0.3 2,-1.4 -0.139 77.4-115.8 -62.8 153.3 2.9 -7.9 11.1 21 18 A D S S+ 0 0 136 61,-0.2 2,-0.3 62,-0.1 -1,-0.1 -0.541 92.1 63.2 -88.4 64.9 0.7 -11.0 11.3 22 19 A K S S- 0 0 64 -2,-1.4 61,-0.6 -4,-0.2 2,-0.4 -0.941 101.5 -70.7-167.4 170.3 -2.1 -9.3 9.3 23 20 A L E -B 82 0A 0 83,-0.3 31,-2.6 -2,-0.3 2,-0.5 -0.635 45.4-165.5 -75.1 131.2 -2.6 -8.0 5.8 24 21 A V E -Bc 81 54A 0 57,-2.8 57,-2.7 -2,-0.4 2,-0.5 -0.992 2.7-160.1-120.1 122.9 -0.6 -4.7 5.4 25 22 A V E -Bc 80 55A 1 29,-2.9 31,-2.8 -2,-0.5 2,-0.5 -0.898 5.2-166.0-110.1 126.3 -1.6 -2.6 2.3 26 23 A V E -Bc 79 56A 0 53,-3.0 53,-2.3 -2,-0.5 2,-0.8 -0.952 9.8-154.5-124.1 118.7 0.9 -0.0 1.0 27 24 A D E -Bc 78 57A 1 29,-2.8 31,-2.8 -2,-0.5 2,-0.6 -0.774 9.7-162.1 -88.4 104.2 0.0 2.7 -1.5 28 25 A F E +Bc 77 58A 0 49,-2.7 49,-1.8 -2,-0.8 2,-0.3 -0.816 28.7 153.5 -89.1 119.7 3.2 3.8 -3.4 29 26 A Y E - c 0 59A 19 29,-2.3 31,-2.8 -2,-0.6 32,-0.4 -0.839 36.2-143.8-140.9 170.3 2.5 7.2 -5.0 30 27 A A > - 0 0 0 3,-0.4 3,-1.6 -2,-0.3 7,-0.2 -0.992 20.3-133.3-143.5 138.0 4.1 10.3 -6.3 31 28 A T T 3 S+ 0 0 86 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.737 107.4 55.5 -66.2 -25.0 2.7 13.9 -6.0 32 29 A W T 3 S+ 0 0 185 1,-0.1 2,-0.8 -3,-0.0 -1,-0.3 0.610 95.2 78.8 -78.4 -14.3 3.5 14.7 -9.6 33 30 A C X> - 0 0 15 -3,-1.6 4,-1.3 1,-0.2 3,-0.5 -0.824 62.3-170.5-101.9 97.5 1.5 11.6 -10.7 34 31 A G H >> S+ 0 0 39 -2,-0.8 4,-1.2 1,-0.3 3,-0.7 0.893 85.7 55.2 -49.6 -54.6 -2.3 12.4 -10.6 35 32 A P H >4 S+ 0 0 78 0, 0.0 3,-0.5 0, 0.0 -1,-0.3 0.867 108.3 51.9 -47.0 -40.8 -3.5 8.8 -11.1 36 33 A S H X4 S+ 0 0 0 -3,-0.5 3,-1.3 1,-0.2 4,-0.4 0.824 102.7 56.7 -70.5 -30.8 -1.3 7.9 -8.1 37 34 A K H << S+ 0 0 104 -4,-1.3 3,-0.3 -3,-0.7 -1,-0.2 0.688 94.7 69.6 -72.4 -20.6 -2.9 10.6 -5.8 38 35 A M T S+ 0 0 0 -3,-1.3 4,-3.0 -4,-0.3 5,-0.3 0.904 85.6 66.7 -70.0 -40.2 -5.3 5.9 -4.5 40 37 A A H > S+ 0 0 21 -4,-0.4 4,-2.3 -3,-0.3 -1,-0.2 0.903 103.1 41.2 -44.3 -62.5 -5.5 7.8 -1.1 41 38 A P H > S+ 0 0 85 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.827 116.4 52.0 -59.6 -31.7 -9.3 8.5 -0.9 42 39 A M H X S+ 0 0 31 -4,-0.9 4,-2.6 -3,-0.2 -2,-0.2 0.946 110.6 46.6 -65.5 -50.2 -10.0 5.0 -2.3 43 40 A I H X S+ 0 0 1 -4,-3.0 4,-2.9 1,-0.2 -1,-0.2 0.837 106.8 59.5 -61.3 -35.0 -7.8 3.4 0.4 44 41 A E H X S+ 0 0 80 -4,-2.3 4,-0.8 -5,-0.3 -1,-0.2 0.916 109.0 43.6 -59.1 -47.1 -9.5 5.5 3.0 45 42 A K H >X S+ 0 0 129 -4,-1.6 4,-0.9 1,-0.2 3,-0.8 0.942 114.9 48.8 -62.9 -48.6 -12.8 4.0 2.0 46 43 A F H >X S+ 0 0 11 -4,-2.6 4,-2.0 1,-0.2 3,-0.6 0.856 102.0 63.3 -61.1 -37.7 -11.4 0.4 1.9 47 44 A S H 3< S+ 0 0 0 -4,-2.9 -1,-0.2 1,-0.2 6,-0.2 0.807 103.4 49.1 -56.6 -32.1 -9.6 0.8 5.3 48 45 A E H << S+ 0 0 87 -4,-0.8 -1,-0.2 -3,-0.8 -2,-0.2 0.742 112.0 48.1 -80.9 -22.5 -13.1 1.2 7.0 49 46 A Q H << S+ 0 0 82 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.770 122.8 33.1 -83.7 -29.1 -14.4 -1.9 5.2 50 47 A Y >< + 0 0 36 -4,-2.0 3,-2.3 1,-0.1 -1,-0.2 -0.515 68.1 159.0-125.4 59.0 -11.4 -4.1 6.1 51 48 A P T 3 S+ 0 0 69 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.709 70.1 68.5 -62.5 -17.6 -10.4 -2.7 9.5 52 49 A Q T 3 S+ 0 0 102 -3,-0.1 2,-0.3 2,-0.1 -29,-0.3 0.626 93.4 70.6 -73.6 -15.6 -8.5 -6.0 10.3 53 50 A A S < S- 0 0 1 -3,-2.3 2,-0.4 -6,-0.2 -29,-0.2 -0.703 84.6-127.3 -95.4 151.5 -6.0 -5.0 7.6 54 51 A D E - c 0 24A 38 -31,-2.6 -29,-2.9 -2,-0.3 2,-0.4 -0.840 21.4-153.8 -97.8 142.6 -3.5 -2.1 8.1 55 52 A F E +ac 5 25A 3 -51,-0.8 -49,-2.0 -2,-0.4 2,-0.3 -0.964 17.4 168.8-122.7 134.5 -3.3 0.6 5.5 56 53 A Y E -ac 6 26A 30 -31,-2.8 -29,-2.8 -2,-0.4 2,-0.3 -0.954 20.2-148.8-136.7 158.7 -0.3 2.8 4.6 57 54 A K E -ac 7 27A 56 -51,-2.4 -49,-2.6 -2,-0.3 2,-0.4 -0.924 10.4-166.9-124.1 155.7 0.8 5.3 2.0 58 55 A L E - c 0 28A 0 -31,-2.8 -29,-2.3 -2,-0.3 2,-0.7 -0.958 16.6-143.4-147.6 118.6 4.4 6.0 0.8 59 56 A D E >> - c 0 29A 13 -2,-0.4 4,-2.3 -51,-0.4 3,-1.8 -0.758 12.1-153.2 -82.8 113.4 5.6 8.9 -1.2 60 57 A V T 34 S+ 0 0 16 -31,-2.8 7,-0.2 -2,-0.7 -1,-0.1 0.723 93.3 60.4 -66.8 -17.9 8.3 7.4 -3.5 61 58 A D T 34 S+ 0 0 104 -32,-0.4 -1,-0.3 2,-0.2 3,-0.1 0.623 112.8 37.7 -84.5 -13.5 10.0 10.8 -3.7 62 59 A E T <4 S+ 0 0 97 -3,-1.8 -2,-0.2 1,-0.1 -1,-0.2 0.702 130.7 29.9 -96.5 -34.5 10.5 10.8 0.1 63 60 A L >X + 0 0 11 -4,-2.3 4,-1.7 1,-0.1 3,-0.6 -0.399 68.1 147.3-126.5 52.1 11.2 7.1 0.4 64 61 A G H 3> + 0 0 35 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.743 69.8 66.4 -59.3 -28.5 12.9 6.2 -2.9 65 62 A D H 3> S+ 0 0 76 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.939 103.8 44.3 -56.0 -47.0 15.0 3.6 -1.1 66 63 A V H <> S+ 0 0 2 -3,-0.6 4,-1.8 2,-0.2 -2,-0.2 0.913 112.1 53.2 -65.7 -42.5 11.8 1.6 -0.3 67 64 A A H <>S+ 0 0 9 -4,-1.7 5,-3.0 2,-0.2 -2,-0.2 0.929 112.7 43.1 -55.8 -50.4 10.5 2.0 -3.9 68 65 A Q H ><5S+ 0 0 163 -4,-2.6 3,-1.5 1,-0.2 -2,-0.2 0.911 112.6 52.4 -64.2 -45.9 13.8 0.7 -5.4 69 66 A K H 3<5S+ 0 0 151 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.806 114.2 43.1 -62.1 -32.3 14.1 -2.2 -2.9 70 67 A N T 3<5S- 0 0 34 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.196 112.7-119.7-101.3 9.5 10.6 -3.4 -3.7 71 68 A E T < 5 + 0 0 113 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.843 53.2 163.5 56.9 42.9 11.1 -2.9 -7.4 72 69 A V < + 0 0 16 -5,-3.0 -1,-0.2 1,-0.2 -2,-0.1 -0.834 8.9 146.1 -91.8 121.7 8.3 -0.3 -7.7 73 70 A S + 0 0 88 -2,-0.5 2,-0.2 1,-0.2 -1,-0.2 0.682 49.2 68.8-122.9 -44.7 8.5 1.7 -10.9 74 71 A A S S- 0 0 41 2,-0.1 -1,-0.2 18,-0.0 18,-0.1 -0.570 85.9-103.8 -87.7 141.6 5.0 2.5 -12.0 75 72 A M S S+ 0 0 36 -2,-0.2 -39,-0.2 1,-0.1 18,-0.1 -0.932 98.7 28.0-109.9 131.8 2.8 5.0 -10.1 76 73 A P S S+ 0 0 2 0, 0.0 16,-2.6 0, 0.0 2,-0.4 0.679 74.8 166.9 -79.2 156.8 0.6 4.1 -8.4 77 74 A T E -BD 28 91A 1 -49,-1.8 -49,-2.7 14,-0.2 2,-0.5 -0.992 19.6-156.3-127.2 132.0 1.6 0.6 -7.2 78 75 A L E -BD 27 90A 0 12,-2.9 12,-2.4 -2,-0.4 2,-0.4 -0.926 10.6-168.6-102.5 124.3 -0.2 -1.1 -4.4 79 76 A L E -BD 26 89A 0 -53,-2.3 -53,-3.0 -2,-0.5 2,-0.4 -0.934 3.8-158.7-113.6 135.2 1.8 -3.8 -2.6 80 77 A L E -BD 25 88A 0 8,-2.3 7,-2.8 -2,-0.4 8,-1.5 -0.971 11.7-173.9-117.1 133.1 0.1 -6.2 -0.2 81 78 A F E -BD 24 86A 6 -57,-2.7 -57,-2.8 -2,-0.4 2,-0.3 -0.908 15.4-173.3-125.3 149.5 2.0 -8.0 2.5 82 79 A K E > S-BD 23 85A 70 3,-2.8 3,-1.6 -2,-0.3 -59,-0.2 -0.943 78.5 -14.2-137.2 122.9 1.4 -10.7 5.1 83 80 A N T 3 S- 0 0 73 -63,-1.8 -64,-0.2 -61,-0.6 -62,-0.1 0.885 129.0 -50.2 59.6 42.5 4.0 -11.7 7.6 84 81 A G T 3 S+ 0 0 39 -66,-2.5 2,-0.4 -64,-0.3 -1,-0.3 0.391 118.3 114.0 82.1 -1.7 6.8 -10.0 5.8 85 82 A K E < -D 82 0A 144 -3,-1.6 -3,-2.8 -67,-0.2 2,-0.4 -0.888 69.5-124.2-109.5 129.3 5.8 -11.8 2.6 86 83 A E E +D 81 0A 48 -2,-0.4 -5,-0.3 -5,-0.2 3,-0.1 -0.571 32.6 170.5 -70.0 120.9 4.4 -10.0 -0.6 87 84 A V E + 0 0 19 -7,-2.8 109,-2.5 -2,-0.4 2,-0.3 0.612 59.8 9.1-105.5 -18.7 1.0 -11.5 -1.4 88 85 A A E -DE 80 195A 0 -8,-1.5 -8,-2.3 107,-0.2 2,-0.3 -0.992 49.6-166.1-155.7 157.5 -0.3 -9.1 -4.1 89 86 A K E -DE 79 194A 19 105,-2.4 105,-2.3 -2,-0.3 2,-0.4 -0.975 6.0-175.3-143.9 134.2 0.7 -6.2 -6.4 90 87 A V E -DE 78 193A 6 -12,-2.4 -12,-2.9 -2,-0.3 2,-0.5 -0.965 10.0-158.3-130.0 117.3 -1.7 -4.0 -8.3 91 88 A V E +D 77 0A 21 101,-2.5 -14,-0.2 -2,-0.4 -16,-0.1 -0.813 58.3 18.8 -91.3 133.2 -0.3 -1.4 -10.7 92 89 A G S S- 0 0 18 -16,-2.6 2,-1.7 -2,-0.5 -14,-0.1 -0.047 102.4 -60.8 98.6 162.7 -2.6 1.5 -11.6 93 90 A A S S+ 0 0 42 -18,-0.1 -1,-0.1 1,-0.1 -2,-0.1 -0.597 72.6 149.3 -83.2 82.8 -5.7 3.1 -10.1 94 91 A N > - 0 0 39 -2,-1.7 4,-2.4 1,-0.2 5,-0.2 -0.843 25.5-172.5-122.9 87.9 -7.9 -0.1 -10.5 95 92 A P H > S+ 0 0 71 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.845 81.5 45.4 -58.4 -43.8 -10.5 -0.1 -7.6 96 93 A A H > S+ 0 0 46 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.885 114.6 48.6 -69.6 -40.8 -12.0 -3.6 -8.1 97 94 A A H > S+ 0 0 3 108,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.926 115.2 45.3 -60.4 -45.3 -8.6 -5.3 -8.5 98 95 A I H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.940 113.8 48.9 -66.0 -45.1 -7.3 -3.5 -5.4 99 96 A K H X S+ 0 0 62 -4,-3.0 4,-3.0 1,-0.2 -2,-0.2 0.895 113.3 46.1 -64.0 -42.1 -10.4 -4.3 -3.4 100 97 A Q H X S+ 0 0 54 -4,-2.4 4,-1.9 2,-0.2 102,-0.4 0.827 109.7 53.6 -72.5 -30.4 -10.4 -8.0 -4.3 101 98 A A H X S+ 0 0 2 -4,-1.8 4,-0.9 -5,-0.2 -2,-0.2 0.913 113.9 45.3 -65.3 -40.5 -6.7 -8.3 -3.6 102 99 A I H >X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 3,-1.1 0.961 112.1 49.3 -65.4 -50.8 -7.5 -6.9 -0.2 103 100 A A H 3< S+ 0 0 37 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.810 107.4 56.2 -61.5 -33.5 -10.5 -9.1 0.4 104 101 A A H 3< S+ 0 0 35 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.798 120.6 28.3 -64.4 -30.3 -8.6 -12.2 -0.5 105 102 A N H << 0 0 17 -3,-1.1 -2,-0.2 -4,-0.9 -1,-0.2 0.575 360.0 360.0-113.6 -12.3 -5.9 -11.5 2.1 106 103 A A < 0 0 54 -4,-2.2 -83,-0.3 -5,-0.1 -3,-0.1 0.796 360.0 360.0 -68.8 360.0 -7.6 -9.5 4.9 107 !* 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 0.0 108 0 B H 0 0 149 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -56.7 -6.6 -25.0 -26.5 109 1 B M + 0 0 94 1,-0.2 51,-0.6 50,-0.0 2,-0.4 0.600 360.0 49.4-121.3 -14.8 -6.6 -21.9 -24.3 110 2 B V E S-f 160 0A 18 49,-0.1 2,-0.3 51,-0.0 51,-0.3 -0.995 71.8-156.5-121.1 122.4 -3.8 -22.0 -21.7 111 3 B T E -f 161 0A 67 49,-2.1 51,-2.2 -2,-0.4 2,-0.7 -0.759 14.6-126.9 -99.6 148.0 -0.4 -22.8 -23.2 112 4 B Q E -f 162 0A 46 -2,-0.3 51,-0.2 49,-0.2 2,-0.1 -0.827 26.6-123.8 -91.0 122.1 2.4 -24.3 -21.1 113 5 B F - 0 0 0 49,-2.6 51,-0.4 -2,-0.7 3,-0.1 -0.391 28.8-178.7 -56.7 137.7 5.6 -22.3 -21.4 114 6 B K + 0 0 123 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.680 59.0 27.2-111.9 -31.7 8.5 -24.4 -22.7 115 7 B T > - 0 0 62 1,-0.1 4,-1.8 53,-0.0 -1,-0.2 -0.952 68.4-123.1-135.8 154.7 11.6 -22.2 -22.8 116 8 B A H > S+ 0 0 23 -2,-0.3 4,-3.1 1,-0.2 5,-0.2 0.891 114.2 54.5 -61.3 -40.8 12.9 -19.0 -21.0 117 9 B S H > S+ 0 0 81 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.887 105.5 53.4 -60.0 -40.4 13.2 -17.2 -24.4 118 10 B E H > S+ 0 0 67 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.938 113.5 42.8 -59.4 -48.7 9.5 -18.0 -25.2 119 11 B F H X S+ 0 0 2 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.946 110.1 56.7 -58.6 -52.1 8.5 -16.4 -21.8 120 12 B D H < S+ 0 0 75 -4,-3.1 4,-0.3 1,-0.3 -1,-0.2 0.840 116.1 34.9 -51.5 -43.5 10.8 -13.4 -22.2 121 13 B S H < S+ 0 0 88 -4,-1.9 4,-0.4 2,-0.2 -1,-0.3 0.684 109.7 62.4 -92.5 -19.7 9.3 -12.4 -25.5 122 14 B A H >< S+ 0 0 6 -4,-1.6 3,-1.4 -5,-0.2 -2,-0.2 0.947 104.5 49.7 -65.7 -42.0 5.7 -13.3 -24.8 123 15 B I T 3< S+ 0 0 19 -4,-2.3 66,-2.7 1,-0.3 67,-0.2 0.694 99.2 67.3 -75.0 -14.0 5.6 -10.8 -22.0 124 16 B A T 3 S+ 0 0 54 -4,-0.3 -1,-0.3 64,-0.3 -2,-0.2 0.671 78.9 110.4 -74.3 -21.9 7.0 -8.1 -24.2 125 17 B Q S < S- 0 0 77 -3,-1.4 63,-2.7 -4,-0.4 2,-1.7 -0.149 81.4-113.8 -59.6 152.3 3.9 -8.0 -26.3 126 18 B D S S+ 0 0 128 61,-0.2 2,-0.3 62,-0.1 -1,-0.1 -0.392 92.0 73.4 -81.3 55.8 1.4 -5.1 -26.4 127 19 B K S S- 0 0 66 -2,-1.7 61,-0.5 -4,-0.1 2,-0.4 -0.962 95.6 -79.4-155.3 166.8 -1.3 -7.3 -24.9 128 20 B L - 0 0 1 83,-0.4 31,-2.7 29,-0.3 2,-0.5 -0.579 41.1-169.4 -75.2 128.8 -2.2 -8.8 -21.5 129 21 B V E -gH 159 186A 0 57,-2.8 57,-2.8 -2,-0.4 2,-0.5 -0.984 3.5-162.4-120.6 121.0 -0.2 -11.9 -20.8 130 22 B V E -gH 160 185A 0 29,-3.1 31,-2.6 -2,-0.5 2,-0.5 -0.884 5.9-167.0-109.2 126.7 -1.3 -14.0 -17.7 131 23 B V E -gH 161 184A 0 53,-2.8 53,-2.5 -2,-0.5 2,-0.8 -0.951 11.9-157.2-127.8 117.9 1.1 -16.5 -16.2 132 24 B D E -gH 162 183A 1 29,-2.4 31,-3.0 -2,-0.5 2,-0.6 -0.784 10.9-161.5 -90.8 105.4 0.2 -19.2 -13.7 133 25 B F E +gH 163 182A 0 49,-2.9 49,-1.8 -2,-0.8 2,-0.2 -0.839 29.5 151.5 -89.0 119.2 3.4 -20.2 -11.9 134 26 B Y E -g 164 0A 22 29,-2.3 31,-2.7 -2,-0.6 32,-0.3 -0.825 37.7-140.1-138.8 171.5 2.7 -23.6 -10.3 135 27 B A > - 0 0 0 3,-0.4 3,-1.5 -2,-0.2 6,-0.2 -0.990 20.4-131.8-137.1 143.0 4.5 -26.8 -9.1 136 28 B T T 3 S+ 0 0 75 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.743 108.0 55.8 -68.1 -21.5 3.1 -30.4 -9.6 137 29 B W T 3 S+ 0 0 182 1,-0.1 2,-0.8 4,-0.0 -1,-0.3 0.575 94.5 78.5 -84.3 -9.8 3.8 -31.3 -5.9 138 30 B C X> - 0 0 16 -3,-1.5 4,-1.2 1,-0.2 3,-0.7 -0.840 62.2-169.4-107.3 98.8 1.8 -28.3 -4.7 139 31 B G H >> S+ 0 0 43 -2,-0.8 4,-0.8 1,-0.3 3,-0.7 0.872 85.3 55.2 -53.8 -50.9 -2.0 -29.0 -4.9 140 32 B P H >4 S+ 0 0 83 0, 0.0 3,-0.7 0, 0.0 -1,-0.3 0.854 107.2 52.9 -51.2 -37.3 -3.2 -25.5 -4.3 141 33 B S H X4 S+ 0 0 0 -3,-0.7 3,-1.1 1,-0.2 4,-0.4 0.790 100.8 59.9 -72.1 -25.7 -1.1 -24.4 -7.3 142 34 B K H << S+ 0 0 105 -4,-1.2 3,-0.3 -3,-0.7 -1,-0.2 0.674 92.5 70.7 -72.6 -16.5 -2.7 -27.0 -9.5 143 35 B M T S+ 0 0 2 -3,-1.1 4,-2.9 -4,-0.2 5,-0.3 0.902 86.1 67.4 -71.8 -41.8 -5.1 -22.3 -10.9 145 37 B A H > S+ 0 0 16 -4,-0.4 4,-2.3 -3,-0.3 5,-0.2 0.899 102.7 40.4 -46.4 -59.6 -5.2 -24.1 -14.3 146 38 B P H > S+ 0 0 68 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.844 116.4 53.6 -64.8 -30.1 -9.0 -24.9 -14.5 147 39 B M H X S+ 0 0 33 -4,-0.8 4,-2.2 2,-0.2 -2,-0.2 0.931 112.4 40.8 -65.0 -50.4 -9.8 -21.5 -13.1 148 40 B I H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 -1,-0.2 0.773 108.1 63.5 -74.8 -22.6 -7.7 -19.6 -15.7 149 41 B E H X S+ 0 0 86 -4,-2.3 4,-0.7 -5,-0.3 -1,-0.2 0.932 108.1 42.5 -58.1 -47.8 -9.0 -21.9 -18.3 150 42 B K H >X S+ 0 0 108 -4,-1.7 3,-1.1 1,-0.2 4,-0.9 0.929 114.4 49.2 -62.8 -47.7 -12.5 -20.5 -17.5 151 43 B F H >X S+ 0 0 11 -4,-2.2 4,-2.1 1,-0.3 3,-0.6 0.861 100.4 66.5 -63.1 -34.8 -11.2 -16.9 -17.4 152 44 B S H 3< S+ 0 0 5 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.783 100.3 50.4 -55.7 -30.1 -9.4 -17.4 -20.7 153 45 B E H << S+ 0 0 120 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.785 110.8 49.0 -77.8 -28.4 -12.9 -17.7 -22.4 154 46 B Q H << S+ 0 0 73 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.778 121.2 34.1 -81.9 -28.2 -14.1 -14.5 -20.7 155 47 B Y >< + 0 0 39 -4,-2.1 3,-1.9 1,-0.1 -1,-0.2 -0.557 65.2 159.1-126.5 65.6 -11.0 -12.4 -21.7 156 48 B P T 3 + 0 0 98 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.688 69.1 71.4 -64.0 -16.9 -10.0 -13.8 -25.2 157 49 B Q T 3 S+ 0 0 100 -3,-0.1 -29,-0.3 2,-0.1 2,-0.3 0.589 93.9 68.5 -74.6 -10.4 -8.0 -10.6 -25.9 158 50 B A S < S- 0 0 4 -3,-1.9 2,-0.5 -6,-0.2 -29,-0.2 -0.783 83.5-126.5-105.2 151.2 -5.5 -11.7 -23.3 159 51 B D E - 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0 0 40 -2,-1.7 4,-2.6 1,-0.2 5,-0.2 -0.872 25.0-171.6-122.2 88.3 -7.9 -16.3 -5.1 200 92 B P H > S+ 0 0 68 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.873 80.6 46.4 -59.2 -44.7 -10.4 -16.3 -7.9 201 93 B A H > S+ 0 0 45 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.885 114.0 48.7 -65.9 -40.8 -11.9 -12.8 -7.5 202 94 B A H > S+ 0 0 2 -102,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.925 115.4 46.1 -59.8 -44.1 -8.5 -11.1 -7.0 203 95 B I H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.944 112.9 48.6 -64.1 -48.9 -7.3 -12.9 -10.1 204 96 B K H X S+ 0 0 62 -4,-3.0 4,-2.9 1,-0.2 -1,-0.2 0.908 113.2 46.4 -58.6 -47.3 -10.3 -12.1 -12.2 205 97 B Q H X S+ 0 0 56 -4,-2.4 4,-2.1 2,-0.2 -108,-0.3 0.848 109.4 53.9 -71.6 -30.1 -10.3 -8.5 -11.3 206 98 B A H X S+ 0 0 3 -4,-2.1 4,-0.7 -5,-0.2 -1,-0.2 0.898 112.9 45.5 -63.7 -39.6 -6.6 -8.2 -12.0 207 99 B I H >X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 3,-1.1 0.943 111.7 50.4 -65.5 -48.5 -7.3 -9.6 -15.4 208 100 B A H 3< S+ 0 0 38 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.851 107.6 55.0 -58.0 -38.7 -10.3 -7.4 -16.1 209 101 B A H 3< S+ 0 0 34 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.729 120.6 28.9 -68.4 -21.8 -8.3 -4.3 -15.1 210 102 B N H << 0 0 19 -3,-1.1 -2,-0.2 -4,-0.7 -1,-0.2 0.520 360.0 360.0-118.7 -10.5 -5.5 -5.0 -17.7 211 103 B A < 0 0 58 -4,-2.0 -83,-0.4 -84,-0.1 -3,-0.1 0.837 360.0 360.0 -66.8 360.0 -7.1 -7.0 -20.5