==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 22-APR-08 3CWO . COMPND 2 MOLECULE: BETA/ALPHA-BARREL PROTEIN BASED ON 1THF AND 1TMY; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; . AUTHOR T.A.M.BHARAT,S.EISENBEIS,K.ZETH,B.HOCKER . 236 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12450.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 76.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 17.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 3.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 1 0.4 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 . 24 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 66 28.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 3.0 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 1 1 0 2 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 3 2 1 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 PARALLEL 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 X G 0 0 82 0, 0.0 2,-0.2 0, 0.0 225,-0.1 0.000 360.0 360.0 360.0-120.3 -42.2 9.8 2.5 2 3 X K - 0 0 46 195,-0.6 2,-0.2 225,-0.1 196,-0.2 0.766 360.0-165.5 -62.5 170.7 -39.4 10.2 3.4 3 4 X R - 0 0 53 194,-0.3 196,-1.9 223,-0.2 2,-0.4 -0.770 23.8-143.4 132.2 86.6 -39.2 13.5 3.3 4 5 X V E -ab 199 228A 0 223,-1.6 225,-2.5 194,-0.2 2,-0.7 -0.960 18.6-146.6-116.6 129.3 -36.6 16.4 3.4 5 6 X L E -ab 200 229A 9 194,-4.3 196,-1.7 -2,-0.4 2,-0.5 -0.850 7.0-161.7-107.7 109.7 -37.4 19.6 5.2 6 7 X I E -ab 201 230A 33 223,-3.1 225,-3.5 -2,-0.7 2,-0.5 -0.776 16.7-152.6 -88.5 123.3 -36.0 22.8 3.8 7 8 X V E - b 0 231A 10 194,-2.0 2,-0.5 -2,-0.5 199,-0.2 -0.848 22.4-175.4-106.3 129.8 -36.0 25.6 6.3 8 9 X D E - b 0 232A 48 223,-0.6 225,-1.4 -2,-0.5 2,-0.8 -0.992 17.6-162.4-109.4 118.0 -36.2 29.3 5.9 9 10 X D + 0 0 73 -2,-0.5 2,-0.4 223,-0.2 225,-0.1 -0.726 14.1 173.4-107.5 86.5 -35.9 30.9 9.4 10 11 X A - 0 0 5 -2,-0.8 9,-0.1 223,-0.3 224,-0.1 -0.948 19.3-148.9-139.5 117.4 -37.1 34.6 9.5 11 12 X T - 0 0 67 -2,-0.4 224,-0.6 224,-0.1 223,-0.1 -0.617 47.6 -0.4-176.0 -44.8 -37.1 35.8 12.3 12 13 X N S S+ 0 0 124 222,-0.1 26,-0.2 223,-0.1 2,-0.1 0.082 96.7 158.2-160.1 16.9 -39.0 38.4 14.4 13 14 X G S S- 0 0 10 1,-0.1 29,-0.1 2,-0.1 -3,-0.0 -0.286 94.7-175.1-107.0-175.1 -41.5 39.6 11.8 14 15 X R S > S+ 0 0 184 -2,-0.1 4,-0.7 2,-0.1 2,-0.7 -0.403 85.6 105.1 79.8 -62.6 -43.6 40.6 9.9 15 16 X E T 4 S+ 0 0 85 1,-0.1 -5,-0.1 3,-0.1 -2,-0.1 -0.086 75.1 70.4 -70.7 35.5 -41.1 38.9 7.6 16 17 X A T > S+ 0 0 5 -2,-0.7 4,-4.2 3,-0.1 5,-0.2 0.708 89.1 43.2-116.0 -74.5 -43.9 36.2 7.5 17 18 X V H > S+ 0 0 33 1,-0.3 4,-0.7 2,-0.2 5,-0.1 0.703 121.8 48.9 -53.8 -18.7 -47.1 37.2 5.7 18 19 X E H X S+ 0 0 137 -4,-0.7 4,-1.3 2,-0.1 -1,-0.3 0.895 116.5 38.9 -82.7 -48.9 -44.6 38.6 3.1 19 20 X K H > S+ 0 0 32 -5,-0.2 4,-1.1 1,-0.2 -2,-0.2 0.808 109.3 64.3 -70.1 -30.9 -42.5 35.4 3.0 20 21 X Y H X S+ 0 0 20 -4,-4.2 4,-1.3 2,-0.2 3,-0.4 0.945 108.2 35.1 -62.6 -55.4 -45.5 33.1 3.2 21 22 X K H < S+ 0 0 162 -4,-0.7 3,-0.3 1,-0.2 -1,-0.2 0.902 120.0 50.7 -66.8 -41.2 -47.3 33.9 -0.1 22 23 X E H < S+ 0 0 145 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.617 122.5 32.2 -73.3 -11.7 -44.0 34.5 -1.9 23 24 X L H < S- 0 0 75 -4,-1.1 -1,-0.2 -3,-0.4 -2,-0.2 0.426 84.7-154.1-123.4 -2.9 -42.6 31.1 -0.7 24 25 X K < - 0 0 177 -4,-1.3 -3,-0.1 -3,-0.3 206,-0.1 0.772 28.6-177.1 28.0 63.5 -45.8 28.9 -0.5 25 26 X P - 0 0 15 0, 0.0 206,-0.1 0, 0.0 -1,-0.1 -0.443 33.9-130.4 -93.9 166.3 -44.4 26.6 2.1 26 27 X D S S+ 0 0 87 204,-0.7 2,-0.2 -2,-0.1 205,-0.2 0.855 86.9 27.3 -87.7 -40.7 -45.9 23.5 3.7 27 28 X I - 0 0 17 203,-2.2 2,-0.2 26,-0.1 28,-0.2 -0.552 57.5-168.9 -81.5 173.9 -45.4 24.3 7.4 28 29 X V E -c 55 0A 7 26,-0.8 28,-2.6 -2,-0.2 2,-0.4 -0.684 9.1-156.9-112.5 166.5 -45.0 27.2 9.1 29 30 X T E -cd 56 233A 13 203,-3.2 205,-0.7 26,-0.2 2,-0.4 -0.907 10.0-161.8-107.9 138.9 -43.9 27.2 12.7 30 31 X M E -cd 57 234A 5 26,-2.1 28,-1.9 -2,-0.4 2,-0.5 -0.937 11.9-154.4-132.7 111.4 -44.8 30.2 14.9 31 32 X D E +c 58 0A 35 203,-1.0 28,-0.1 -2,-0.4 204,-0.1 -0.716 22.1 169.1 -77.2 124.8 -43.1 31.2 18.2 32 33 X I + 0 0 6 26,-0.5 4,-0.2 -2,-0.5 8,-0.2 0.503 16.9 147.0-115.3 -7.2 -45.8 33.1 20.1 33 34 X T + 0 0 63 25,-0.3 4,-0.4 27,-0.2 3,-0.4 0.155 54.5 11.3 -48.9 147.0 -44.2 33.4 23.6 34 35 X M S > S- 0 0 114 1,-0.2 2,-2.6 2,-0.1 3,-0.7 0.800 90.1 -94.0 51.8 128.0 -44.9 36.5 25.8 35 36 X P T 3 S+ 0 0 76 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 -0.344 103.3 78.8 -67.4 71.1 -47.6 39.1 24.8 36 37 X E T 3 S+ 0 0 176 -2,-2.6 2,-0.4 -3,-0.4 -2,-0.1 0.567 72.6 61.6-139.2 -47.0 -45.3 41.5 22.9 37 38 X M S < S- 0 0 64 -3,-0.7 2,-4.7 -4,-0.4 -1,-0.3 -0.817 93.3-100.3-100.5 134.5 -44.3 40.4 19.3 38 39 X N S > S+ 0 0 50 -2,-0.4 4,-1.5 1,-0.2 5,-0.1 0.018 72.8 134.5 -55.6 49.3 -47.1 40.0 16.6 39 40 X G H >> S+ 0 0 8 -2,-4.7 4,-1.5 -7,-0.2 3,-0.9 0.986 75.7 35.5 -58.1 -67.8 -47.3 36.2 16.8 40 41 X I H 3> S+ 0 0 48 -3,-0.3 4,-1.5 1,-0.3 -1,-0.2 0.789 114.7 57.7 -58.0 -34.0 -51.0 35.7 16.9 41 42 X D H 3> S+ 0 0 84 1,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.807 103.9 54.3 -70.6 -29.0 -51.6 38.7 14.6 42 43 X A H X S+ 0 0 0 -4,-1.5 4,-3.2 1,-0.2 3,-0.5 0.879 102.6 58.4 -49.4 -50.6 -51.4 33.7 12.0 44 45 X K H 3< S+ 0 0 136 -4,-1.5 4,-0.5 1,-0.3 -1,-0.2 0.890 103.6 53.5 -51.6 -45.8 -54.8 35.4 11.4 45 46 X E H 3X S+ 0 0 96 -4,-1.0 4,-3.2 -3,-0.5 -1,-0.3 0.861 113.5 42.2 -59.0 -39.8 -53.5 36.9 8.2 46 47 X I H S+ 0 0 60 1,-0.2 2,-1.5 -3,-0.0 3,-0.6 0.136 100.1 101.3 67.6 -26.7 -46.6 28.9 31.2 63 64 X Q T 3> + 0 0 53 -2,-1.1 4,-1.0 1,-0.2 3,-0.3 -0.392 35.7 130.5 -83.6 55.6 -47.5 31.4 28.5 64 65 X Q H 3> + 0 0 108 -2,-1.5 4,-2.7 2,-0.2 5,-0.3 0.802 55.0 79.7 -74.8 -33.9 -50.5 29.2 27.7 65 66 X A H <> S+ 0 0 64 -3,-0.6 4,-1.3 1,-0.2 -1,-0.2 0.864 99.6 40.2 -33.5 -48.6 -52.5 32.4 27.9 66 67 X M H > S+ 0 0 20 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.903 108.6 59.2 -73.7 -44.5 -51.2 33.1 24.4 67 68 X V H X S+ 0 0 16 -4,-1.0 4,-2.1 1,-0.2 -2,-0.2 0.904 104.3 51.7 -53.3 -46.8 -51.6 29.6 23.1 68 69 X I H X S+ 0 0 99 -4,-2.7 4,-1.9 1,-0.2 3,-0.4 0.959 111.1 46.5 -54.8 -54.1 -55.3 29.6 23.8 69 70 X E H X S+ 0 0 95 -4,-1.3 4,-1.0 -5,-0.3 -1,-0.2 0.863 110.5 55.6 -56.6 -37.7 -55.8 32.9 21.9 70 71 X A H <>S+ 0 0 0 -4,-2.6 5,-1.3 1,-0.2 4,-0.4 0.874 105.3 50.3 -62.4 -39.6 -53.7 31.4 19.1 71 72 X I H ><5S+ 0 0 51 -4,-2.1 3,-1.4 -3,-0.4 -1,-0.2 0.862 102.6 60.1 -70.6 -35.2 -55.9 28.3 18.7 72 73 X K H 3<5S+ 0 0 157 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.829 101.4 56.9 -56.1 -32.8 -59.0 30.6 18.5 73 74 X A T 3<5S- 0 0 34 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.631 135.4 -85.4 -75.4 -15.4 -57.2 32.0 15.5 74 75 X G T < 5S+ 0 0 19 -3,-1.4 2,-0.3 -4,-0.4 -19,-0.2 0.511 71.2 154.5 123.8 11.0 -57.1 28.5 13.8 75 76 X A < + 0 0 2 -5,-1.3 -1,-0.3 1,-0.1 -19,-0.1 -0.542 7.9 168.5 -68.1 125.3 -53.9 26.8 15.1 76 77 X K + 0 0 101 -21,-0.6 2,-0.3 -2,-0.3 -1,-0.1 0.554 54.4 51.0-112.5 -16.1 -54.4 23.0 15.0 77 78 X D E -e 56 0A 23 -22,-0.9 -20,-3.1 26,-0.0 2,-0.3 -0.905 56.2-176.6-136.2 159.8 -50.9 21.7 15.6 78 79 X F E -ef 57 103A 2 24,-2.5 26,-2.6 -22,-0.3 2,-0.4 -0.991 18.1-144.7-153.0 147.7 -48.0 22.0 18.2 79 80 X I E -ef 58 104A 36 -22,-2.0 -20,-0.7 -2,-0.3 2,-0.4 -0.935 21.2-170.9-115.8 147.7 -44.5 21.0 19.2 80 81 X V E + f 0 105A 3 24,-2.1 26,-2.3 -2,-0.4 -20,-0.1 -0.995 20.4 150.5-139.0 142.7 -43.4 20.6 22.7 81 82 X N S >> S+ 0 0 29 -22,-0.4 4,-1.2 -2,-0.4 3,-0.8 0.415 75.8 20.9-127.4 -85.9 -40.1 20.1 24.5 82 83 X T H 3> S+ 0 0 15 1,-0.2 4,-2.5 2,-0.2 3,-0.5 0.889 119.4 56.3 -60.2 -46.3 -39.5 21.2 28.0 83 84 X A H 3> S+ 0 0 11 1,-0.3 4,-1.4 2,-0.2 7,-0.3 0.696 105.6 52.9 -66.0 -23.0 -43.1 21.5 29.2 84 85 X A H <4 S+ 0 0 0 -3,-0.8 -1,-0.3 2,-0.2 -2,-0.2 0.842 108.4 49.5 -76.6 -37.6 -43.7 17.9 28.3 85 86 X V H < S+ 0 0 25 -4,-1.2 -2,-0.2 -3,-0.5 -3,-0.1 0.914 114.1 45.9 -67.7 -42.9 -40.7 16.8 30.4 86 87 X E H < S+ 0 0 98 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.895 134.9 15.0 -59.7 -43.2 -42.1 18.9 33.3 87 88 X N >< - 0 0 75 -4,-1.4 3,-2.2 -5,-0.2 -1,-0.3 -0.685 63.0-175.6-142.4 83.4 -45.5 17.5 32.7 88 89 X P T >> S+ 0 0 33 0, 0.0 3,-1.6 0, 0.0 4,-0.6 0.777 83.1 68.9 -45.7 -34.3 -45.8 14.4 30.5 89 90 X S H 3> S+ 0 0 62 1,-0.3 4,-2.8 2,-0.2 5,-0.1 0.781 77.8 80.2 -59.1 -28.6 -49.6 14.5 30.8 90 91 X L H <> S+ 0 0 28 -3,-2.2 4,-1.9 -7,-0.3 -1,-0.3 0.731 91.3 52.9 -53.5 -27.4 -49.6 17.7 28.7 91 92 X I H <> S+ 0 0 1 -3,-1.6 4,-3.5 -4,-0.2 5,-0.3 0.971 108.2 46.3 -71.0 -59.8 -49.3 15.5 25.6 92 93 X T H X S+ 0 0 44 -4,-0.6 4,-1.7 1,-0.2 -2,-0.2 0.870 110.7 58.5 -47.0 -40.1 -52.3 13.3 26.4 93 94 X Q H X S+ 0 0 126 -4,-2.8 4,-1.3 2,-0.2 -1,-0.2 0.954 114.2 32.9 -58.8 -55.5 -54.0 16.6 27.1 94 95 X I H X>S+ 0 0 22 -4,-1.9 4,-3.3 1,-0.2 5,-0.6 0.940 114.9 57.8 -64.3 -51.2 -53.5 18.0 23.6 95 96 X A H X5S+ 0 0 11 -4,-3.5 4,-1.1 1,-0.3 -1,-0.2 0.786 105.8 52.4 -56.6 -26.7 -53.7 14.7 21.8 96 97 X Q H <5S+ 0 0 157 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.903 116.0 38.1 -76.3 -38.3 -57.1 14.2 23.3 97 98 X T H <5S+ 0 0 93 -4,-1.3 -2,-0.2 -3,-0.4 -3,-0.1 0.954 137.3 15.7 -73.1 -50.5 -58.4 17.6 22.1 98 99 X F H X5S- 0 0 70 -4,-3.3 4,-0.5 1,-0.2 -3,-0.2 0.354 110.8-107.8-109.7 2.2 -56.7 17.6 18.7 99 100 X G T ><< - 0 0 30 -4,-1.1 3,-0.5 -5,-0.6 4,-0.3 0.048 36.5 -77.6 85.6 160.7 -55.7 14.0 18.2 100 101 X S G >4 S+ 0 0 56 1,-0.2 3,-1.5 2,-0.2 45,-0.2 0.831 126.1 67.1 -63.5 -34.4 -52.2 12.3 18.3 101 102 X Q G 34 S+ 0 0 158 1,-0.3 -1,-0.2 -6,-0.1 -2,-0.1 0.910 93.4 59.5 -45.2 -49.7 -51.6 13.7 14.8 102 103 X A G << S+ 0 0 3 -3,-0.5 -24,-2.5 -4,-0.5 2,-0.5 0.541 93.0 76.0 -67.2 -11.3 -51.5 17.2 16.2 103 104 X V E < -f 78 0A 0 -3,-1.5 41,-2.3 -4,-0.3 42,-0.9 -0.910 50.8-177.7-119.1 126.8 -48.7 16.8 18.6 104 105 X V E -fg 79 145A 13 -26,-2.6 -24,-2.1 -2,-0.5 2,-0.6 -0.967 15.1-150.7-113.2 128.3 -45.0 16.7 17.9 105 106 X V E -fg 80 146A 0 40,-2.1 42,-2.5 -2,-0.4 2,-0.4 -0.900 7.7-150.0-101.2 116.2 -42.5 16.1 20.7 106 107 X A E - g 0 147A 8 -26,-2.3 2,-0.5 -2,-0.6 42,-0.2 -0.692 13.6-162.0 -77.1 130.8 -39.1 17.6 20.2 107 108 X I E - g 0 148A 0 40,-1.1 42,-2.9 -2,-0.4 2,-0.6 -0.974 6.6-159.5-121.6 124.4 -36.4 15.6 22.0 108 109 X D E - g 0 149A 22 -2,-0.5 11,-2.1 11,-0.4 2,-0.3 -0.871 20.7-177.1-100.7 117.4 -32.9 17.1 22.7 109 110 X A E +Hg 118 150A 0 40,-2.4 42,-3.1 -2,-0.6 43,-0.5 -0.858 18.1 170.6-127.0 155.1 -30.3 14.4 23.3 110 111 X K E -H 117 0A 72 7,-1.6 7,-2.7 -2,-0.3 2,-0.5 -0.973 34.3-118.6-155.8 136.9 -26.7 14.2 24.3 111 112 X R E -H 116 0A 72 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.791 31.4-178.5 -89.1 126.1 -24.6 11.2 25.2 112 113 X V S S- 0 0 42 3,-2.8 -2,-0.0 -2,-0.5 0, 0.0 -0.968 71.0 -11.3-129.1 115.0 -23.2 11.4 28.7 113 114 X D S S- 0 0 160 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.870 131.7 -52.3 62.6 42.1 -20.9 8.6 30.1 114 115 X G S S+ 0 0 75 1,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.787 119.1 112.7 67.4 32.7 -21.9 6.4 27.1 115 116 X E - 0 0 98 -5,-0.0 -3,-2.8 2,-0.0 2,-0.4 -0.972 70.0-124.9-141.5 119.0 -25.6 7.0 27.8 116 117 X F E -H 111 0A 18 -2,-0.4 15,-2.4 -5,-0.2 16,-0.3 -0.490 39.9-178.5 -63.8 119.2 -28.2 8.9 25.8 117 118 X M E -HI 110 130A 30 -7,-2.7 -7,-1.6 -2,-0.4 2,-0.2 -0.903 24.6-117.1-127.1 149.9 -29.7 11.5 28.1 118 119 X V E -H 109 0A 1 11,-2.5 9,-1.8 -2,-0.3 10,-0.5 -0.586 25.1-164.5 -89.0 147.0 -32.5 14.1 27.7 119 120 X F E - I 0 126A 15 -11,-2.1 -11,-0.4 -2,-0.2 4,-0.3 -0.993 5.9-170.7-134.1 138.3 -31.8 17.9 28.0 120 121 X T E >> + I 0 125A 3 5,-2.0 4,-4.2 -2,-0.4 5,-1.7 -0.540 54.7 56.4-120.6-175.0 -34.3 20.7 28.5 121 122 X Y T 45S- 0 0 100 2,-0.2 -1,-0.2 1,-0.2 0, 0.0 0.947 139.7 -35.9 55.1 56.0 -34.5 24.5 28.5 122 123 X S T 45S- 0 0 90 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.905 122.2 -51.4 61.5 41.5 -33.1 24.8 25.0 123 124 X G T 45S+ 0 0 14 -4,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.869 115.5 100.8 70.2 47.2 -30.8 21.8 25.7 124 125 X K T <5 + 0 0 159 -4,-4.2 2,-0.7 1,-0.2 -3,-0.2 0.672 54.6 76.1-132.3 -32.3 -29.1 22.7 29.0 125 126 X K E > -I 117 0A 51 -2,-0.5 4,-1.8 -13,-0.2 3,-1.0 -0.443 13.5-134.7 -64.0 131.9 -32.6 8.2 29.7 131 132 X L H 3> S+ 0 0 0 -15,-2.4 4,-2.6 1,-0.3 5,-0.2 0.937 106.8 60.5 -51.6 -53.3 -33.6 8.9 26.1 132 133 X R H 3> S+ 0 0 123 -16,-0.3 4,-1.2 1,-0.2 -1,-0.3 0.827 107.2 47.2 -39.1 -42.3 -34.7 5.3 25.7 133 134 X D H <> S+ 0 0 63 -3,-1.0 4,-2.4 2,-0.2 -2,-0.2 0.976 110.8 47.4 -69.9 -56.9 -37.2 6.0 28.6 134 135 X W H X S+ 0 0 14 -4,-1.8 4,-3.7 1,-0.2 5,-0.2 0.866 106.3 59.7 -53.6 -43.5 -38.7 9.2 27.3 135 136 X V H X S+ 0 0 0 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.946 110.9 39.8 -50.3 -56.0 -39.2 7.9 23.8 136 137 X V H X S+ 0 0 79 -4,-1.2 4,-2.6 -5,-0.2 5,-0.2 0.950 116.8 50.6 -58.8 -52.4 -41.4 5.1 25.0 137 138 X E H X S+ 0 0 63 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.927 107.4 53.5 -50.2 -53.3 -43.2 7.3 27.4 138 139 X V H X>S+ 0 0 0 -4,-3.7 5,-1.7 1,-0.2 4,-0.8 0.863 110.8 46.3 -55.0 -41.8 -43.8 10.0 24.8 139 140 X E H ><5S+ 0 0 61 -4,-1.8 3,-1.6 -5,-0.2 4,-0.2 0.975 112.4 48.7 -64.8 -54.6 -45.5 7.5 22.5 140 141 X K H 3<5S+ 0 0 177 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.774 106.4 58.8 -55.1 -31.1 -47.7 6.0 25.2 141 142 X R H 3<5S- 0 0 70 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.719 129.0 -96.9 -72.2 -25.2 -48.6 9.5 26.2 142 143 X G T <<5 + 0 0 14 -3,-1.6 -39,-0.2 -4,-0.8 -3,-0.2 0.700 60.8 167.0 119.8 32.0 -50.0 10.0 22.7 143 144 X A < - 0 0 5 -5,-1.7 -39,-0.2 -4,-0.2 3,-0.1 -0.082 26.3-156.0 -68.5 167.7 -47.4 11.7 20.5 144 145 X G S S- 0 0 9 -41,-2.3 2,-0.3 1,-0.4 -40,-0.2 0.777 70.6 -0.1-105.8 -52.3 -47.5 12.0 16.7 145 146 X E E -g 104 0A 37 -42,-0.9 -40,-2.1 29,-0.2 2,-0.5 -0.970 62.8-128.1-142.2 155.0 -43.9 12.6 15.6 146 147 X I E -gj 105 176A 0 29,-2.4 31,-1.9 -2,-0.3 2,-0.8 -0.913 5.6-159.7-114.6 126.2 -40.5 12.8 17.2 147 148 X L E -gj 106 177A 29 -42,-2.5 -40,-1.1 -2,-0.5 2,-0.5 -0.521 19.9-171.7-102.1 63.3 -38.2 15.7 16.5 148 149 X L E -gj 107 178A 5 -2,-0.8 31,-2.5 29,-0.7 2,-0.5 -0.420 2.8-174.9 -54.7 104.6 -35.0 14.1 17.6 149 150 X T E -gj 108 179A 14 -42,-2.9 -40,-2.4 -2,-0.5 2,-0.5 -0.943 16.6-143.7-106.2 125.3 -32.2 16.7 17.7 150 151 X S E > -g 109 0A 2 29,-2.3 4,-1.0 -2,-0.5 3,-0.5 -0.773 9.7-167.7 -85.2 125.4 -28.7 15.4 18.4 151 152 X I T 4 S+ 0 0 50 -42,-3.1 -41,-0.2 -2,-0.5 -1,-0.2 0.859 87.1 62.4 -79.9 -35.0 -26.8 18.0 20.5 152 153 X D T 4 S+ 0 0 64 -43,-0.5 -1,-0.2 1,-0.2 -42,-0.1 0.470 119.2 28.9 -67.7 0.7 -23.5 16.2 19.9 153 154 X R T >4 S+ 0 0 69 -3,-0.5 3,-2.7 26,-0.1 4,-0.4 0.505 82.4 126.5-133.9 -18.0 -24.0 16.9 16.3 154 155 X D T 3< S- 0 0 97 -4,-1.0 27,-0.2 1,-0.3 -3,-0.0 -0.319 92.4 -2.4 -61.0 112.3 -26.0 20.1 16.1 155 156 X G T 3 S+ 0 0 57 25,-1.4 -1,-0.3 -2,-0.3 26,-0.1 0.647 96.1 116.8 81.8 19.3 -24.1 22.5 13.9 156 157 X T < - 0 0 62 -3,-2.7 -2,-0.1 3,-0.2 25,-0.1 0.539 63.1-149.1 -90.2 -7.1 -21.2 20.2 13.2 157 158 X K + 0 0 142 -4,-0.4 25,-0.1 23,-0.3 3,-0.1 0.820 69.7 110.0 41.5 36.8 -22.0 20.0 9.5 158 159 X S S S- 0 0 56 1,-0.4 24,-0.2 -5,-0.3 -1,-0.1 0.181 84.6 -67.1-128.0 12.2 -20.5 16.5 9.9 159 160 X G - 0 0 4 22,-3.0 -1,-0.4 -6,-0.1 22,-0.4 -0.215 57.0 -71.0 116.2 152.7 -23.5 14.1 9.5 160 161 X Y - 0 0 5 27,-0.4 2,-2.5 20,-0.1 3,-0.2 -0.355 55.4 -98.1 -69.9 159.4 -26.7 13.2 11.3 161 162 X D >> + 0 0 8 18,-0.2 4,-2.4 1,-0.2 3,-0.6 -0.391 51.9 170.4 -78.4 64.2 -26.5 11.2 14.5 162 163 X T H 3> S+ 0 0 38 -2,-2.5 4,-1.8 1,-0.3 -1,-0.2 0.726 75.0 55.9 -50.0 -26.4 -27.1 7.9 12.7 163 164 X E H 3> S+ 0 0 110 -3,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.937 105.9 47.6 -71.3 -49.7 -26.2 6.1 15.9 164 165 X M H <> S+ 0 0 0 -3,-0.6 4,-2.1 2,-0.2 -2,-0.2 0.881 111.2 53.4 -59.9 -39.1 -28.8 8.0 18.0 165 166 X I H X S+ 0 0 3 -4,-2.4 4,-3.7 1,-0.2 3,-0.4 0.986 106.7 49.6 -58.6 -58.3 -31.4 7.3 15.3 166 167 X R H < S+ 0 0 137 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.776 110.0 53.9 -47.4 -34.7 -30.8 3.5 15.3 167 168 X F H < S+ 0 0 80 -4,-1.5 4,-0.4 2,-0.1 -1,-0.3 0.929 116.8 35.6 -67.3 -47.5 -31.1 3.6 19.1 168 169 X V H >< S+ 0 0 0 -4,-2.1 3,-1.8 -3,-0.4 4,-0.3 0.908 101.5 79.4 -72.3 -43.9 -34.5 5.2 18.9 169 170 X R G >< S+ 0 0 52 -4,-3.7 3,-1.3 1,-0.3 -1,-0.2 0.770 97.2 38.0 -34.8 -59.6 -35.8 3.5 15.8 170 171 X P G 3 S+ 0 0 102 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.679 105.0 69.9 -78.0 -13.4 -36.8 0.1 17.2 171 172 X L G < S+ 0 0 58 -3,-1.8 2,-0.3 -4,-0.4 -2,-0.2 0.388 108.0 26.8 -79.4 3.5 -38.1 1.7 20.4 172 173 X T < - 0 0 15 -3,-1.3 -36,-0.1 -4,-0.3 -37,-0.0 -0.973 49.5-150.3-158.1 166.4 -41.1 3.2 18.5 173 174 X T + 0 0 114 -2,-0.3 3,-0.1 2,-0.1 -1,-0.1 0.369 68.9 107.6-117.5 -6.7 -43.5 3.2 15.5 174 175 X L S S- 0 0 26 1,-0.1 -29,-0.2 -5,-0.1 -2,-0.1 -0.370 81.5 -94.3 -73.9 150.5 -43.9 7.0 15.3 175 176 X P - 0 0 44 0, 0.0 -29,-2.4 0, 0.0 2,-0.5 -0.320 38.2-147.3 -56.4 146.9 -42.3 9.0 12.5 176 177 X I E -j 146 0A 0 19,-0.3 21,-1.7 -31,-0.2 22,-1.5 -0.903 9.2-162.4-129.0 105.7 -39.0 10.5 13.3 177 178 X I E -jk 147 198A 13 -31,-1.9 -29,-0.7 -2,-0.5 2,-0.4 -0.759 23.5-143.0 -80.8 129.0 -37.8 13.8 12.0 178 179 X A E -jk 148 199A 1 20,-3.4 22,-2.1 -2,-0.5 2,-0.3 -0.806 21.1-178.5-104.4 134.1 -34.1 13.9 12.4 179 180 X S E +j 149 0A 23 -31,-2.5 -29,-2.3 -2,-0.4 2,-0.3 -0.957 34.2 58.0-135.5 146.2 -32.2 17.1 13.3 180 181 X G S S+ 0 0 17 -2,-0.3 -25,-1.4 20,-0.3 2,-0.6 -0.740 85.7 31.6 149.6-100.9 -28.6 18.1 13.9 181 182 X G + 0 0 0 -22,-0.4 -22,-3.0 -2,-0.3 2,-0.3 -0.325 53.8 176.7-107.0 51.9 -25.5 17.9 11.7 182 183 X A + 0 0 13 -2,-0.6 22,-0.1 18,-0.2 3,-0.1 -0.368 19.4 148.9 -57.2 111.9 -26.6 18.3 8.1 183 184 X G - 0 0 9 1,-0.4 2,-0.3 -2,-0.3 -1,-0.2 0.810 52.8 -4.5-117.0 -51.7 -23.3 18.3 6.2 184 185 X K S >> S- 0 0 111 1,-0.1 3,-1.3 26,-0.0 4,-0.6 -0.957 70.9 -95.4-147.1 164.8 -23.4 16.8 2.7 185 186 X M H >> S+ 0 0 55 -2,-0.3 3,-1.4 1,-0.3 4,-0.8 0.879 122.4 56.6 -47.2 -47.9 -25.8 15.2 0.2 186 187 X E H >> S+ 0 0 95 1,-0.2 4,-1.6 2,-0.2 3,-0.6 0.849 95.2 66.9 -52.4 -37.8 -24.5 11.8 1.3 187 188 X H H <> S+ 0 0 22 -3,-1.3 4,-1.3 1,-0.2 -27,-0.4 0.748 94.4 57.9 -60.7 -25.3 -25.5 12.5 4.9 188 189 X F H S+ 0 0 0 -4,-1.3 4,-1.5 2,-0.2 5,-1.2 0.938 111.3 44.9 -64.1 -49.7 -30.2 9.4 7.9 192 193 X F H <5S+ 0 0 11 -4,-2.2 3,-0.4 1,-0.2 -2,-0.2 0.928 112.6 52.4 -60.8 -42.8 -32.9 7.7 5.9 193 194 X L H <5S+ 0 0 121 -4,-3.3 -1,-0.2 1,-0.2 -2,-0.2 0.830 104.5 57.2 -60.1 -34.2 -31.1 4.4 6.1 194 195 X A H <5S- 0 0 6 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.854 128.4 -93.9 -67.0 -36.2 -30.8 4.7 9.9 195 196 X G T <5S+ 0 0 13 -4,-1.5 -19,-0.3 -3,-0.4 -3,-0.2 0.106 74.0 145.4 143.8 -23.3 -34.6 5.0 10.2 196 197 X A < - 0 0 0 -5,-1.2 -1,-0.3 1,-0.2 -19,-0.2 -0.144 35.5-158.5 -44.5 127.0 -35.3 8.7 10.2 197 198 X D S S+ 0 0 50 -21,-1.7 -195,-0.6 1,-0.2 2,-0.3 0.589 75.4 16.1 -86.7 -10.9 -38.6 9.3 8.4 198 199 X A E - k 0 177A 1 -22,-1.5 -20,-3.4 -196,-0.2 2,-0.4 -0.985 64.7-144.8-160.3 148.1 -37.6 13.0 7.7 199 200 X A E -ak 4 178A 0 -196,-1.9 -194,-4.3 -2,-0.3 2,-0.4 -0.966 11.7-158.5-123.7 137.0 -34.6 15.2 7.7 200 201 X L E +a 5 0A 31 -22,-2.1 -20,-0.3 -2,-0.4 2,-0.3 -0.841 18.4 164.5-112.1 145.5 -34.6 18.9 8.7 201 202 X A E +a 6 0A 8 -196,-1.7 -194,-2.0 -2,-0.4 -20,-0.1 -0.923 19.3 157.1-165.3 142.4 -32.0 21.4 7.6 202 203 X A S >> S+ 0 0 26 -2,-0.3 4,-2.3 -196,-0.2 3,-0.7 0.659 72.9 55.7-125.2 -57.3 -31.4 25.1 7.5 203 204 X S H 3> S+ 0 0 71 1,-0.2 4,-2.2 2,-0.2 6,-0.3 0.831 100.7 58.4 -56.0 -43.6 -27.7 26.0 7.4 204 205 X V H 34>S+ 0 0 2 1,-0.2 5,-2.3 2,-0.2 6,-1.9 0.832 116.1 32.4 -63.2 -35.1 -26.7 24.0 4.3 205 206 X F H X45S+ 0 0 21 -3,-0.7 3,-1.9 3,-0.2 -2,-0.2 0.904 113.1 59.6 -87.8 -48.6 -29.2 25.7 1.9 206 207 X H H 3<5S+ 0 0 80 -4,-2.3 -2,-0.2 1,-0.3 -3,-0.2 0.901 118.2 33.1 -37.1 -54.8 -29.2 29.1 3.5 207 208 X F T 3<5S- 0 0 152 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.221 113.1-120.6 -96.1 10.1 -25.4 29.3 2.8 208 209 X R T < 5 + 0 0 217 -3,-1.9 -3,-0.2 2,-0.2 -4,-0.1 0.806 68.2 138.2 53.6 37.2 -25.7 27.2 -0.4 209 210 X E S - 0 0 71 -2,-0.4 4,-2.7 1,-0.1 5,-0.2 -0.822 11.0-148.4 -94.9 124.7 -28.4 22.8 -3.9 212 213 X V H > S+ 0 0 45 -2,-0.5 4,-1.8 1,-0.2 5,-0.1 0.870 99.2 49.1 -62.1 -42.0 -31.9 21.7 -3.2 213 214 X R H > S+ 0 0 193 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.955 113.6 48.1 -57.2 -51.4 -32.6 20.6 -6.9 214 215 X E H > S+ 0 0 121 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.853 108.0 54.3 -58.4 -40.6 -29.3 18.7 -6.8 215 216 X L H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.860 107.9 50.5 -64.6 -38.0 -30.2 17.0 -3.5 216 217 X K H X S+ 0 0 79 -4,-1.8 4,-2.4 -3,-0.2 -2,-0.2 0.924 113.2 44.7 -61.7 -46.9 -33.5 15.8 -5.0 217 218 X E H X S+ 0 0 111 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.869 110.5 55.2 -70.4 -35.2 -31.8 14.4 -8.0 218 219 X Y H < S+ 0 0 51 -4,-2.6 4,-0.2 2,-0.2 -2,-0.2 0.956 112.4 41.4 -59.5 -53.5 -29.1 12.8 -5.9 219 220 X L H ><>S+ 0 0 2 -4,-2.2 5,-2.1 1,-0.2 3,-1.0 0.851 113.9 54.3 -63.4 -37.1 -31.6 10.9 -3.7 220 221 X K H ><5S+ 0 0 147 -4,-2.4 3,-1.8 1,-0.2 -2,-0.2 0.909 102.1 57.2 -59.3 -43.3 -33.6 10.1 -6.9 221 222 X K T 3<5S+ 0 0 189 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.497 108.3 49.2 -68.5 -4.2 -30.4 8.6 -8.5 222 223 X H T < 5S- 0 0 106 -3,-1.0 -1,-0.3 -4,-0.2 -2,-0.2 0.328 121.0-107.1-115.7 1.9 -30.3 6.3 -5.5 223 224 X G T < 5 + 0 0 62 -3,-1.8 2,-0.3 1,-0.2 -3,-0.2 0.740 65.6 148.2 83.7 28.3 -33.9 5.2 -5.7 224 225 X V < - 0 0 33 -5,-2.1 2,-0.4 2,-0.0 -1,-0.2 -0.663 48.4-119.8 -95.6 148.9 -35.4 7.0 -2.7 225 226 X N - 0 0 120 -2,-0.3 2,-0.2 -224,-0.1 -5,-0.0 -0.766 41.4-176.6 -82.9 130.1 -38.9 8.4 -2.3 226 227 X V + 0 0 26 -2,-0.4 -223,-0.2 -225,-0.1 2,-0.2 -0.806 31.2 163.1-175.3 136.8 -39.0 12.2 -1.7 227 228 X R - 0 0 122 -2,-0.2 -223,-1.6 -223,-0.1 2,-0.3 -0.513 23.8-158.9 82.1 80.2 -40.9 14.5 -1.2 228 229 X L E -b 4 0A 49 -225,-0.2 2,-0.3 -2,-0.2 -223,-0.2 -0.991 9.6-164.7-131.6 144.7 -39.4 17.7 0.1 229 230 X E E -b 5 0A 20 -225,-2.5 -223,-3.1 -2,-0.3 2,-0.6 -0.805 19.7-114.8-130.8 162.1 -41.1 20.5 2.0 230 231 X G E -b 6 0A 18 -2,-0.3 -203,-2.2 -225,-0.2 -204,-0.7 -0.889 24.3-169.6-105.4 116.5 -40.8 24.1 3.0 231 232 X L E -b 7 0A 14 -225,-3.5 -223,-0.6 -2,-0.6 2,-0.3 -0.463 5.1-173.8 -85.2 170.4 -40.5 25.0 6.7 232 233 X L E +b 8 0A 3 -2,-0.2 -203,-3.2 -225,-0.2 2,-0.3 -0.841 11.6 168.8-168.0 133.4 -40.7 28.6 7.8 233 234 X E E -d 29 0A 46 -225,-1.4 2,-0.3 -2,-0.3 -223,-0.3 -0.996 24.7-131.4-156.2 145.8 -40.2 30.1 11.3 234 235 X H E -d 30 0A 15 -205,-0.7 -203,-1.0 -2,-0.3 -222,-0.1 -0.879 58.6 -3.2-113.0 157.5 -39.7 32.8 13.9 235 236 X H 0 0 35 -224,-0.6 -224,-0.1 -2,-0.3 -223,-0.1 -0.186 360.0 360.0-122.3 -85.7 -37.8 33.2 16.2 236 237 X H 0 0 177 -2,-0.1 -205,-0.0 -224,-0.0 -2,-0.0 -0.102 360.0 360.0 -73.0 360.0 -34.9 31.6 18.1