==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-NOV-10 2XYO . COMPND 2 MOLECULE: TETX2; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; . AUTHOR G.VOLKERS,G.J.PALM,M.S.WEISS,W.HINRICHS . 1465 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 67767.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 962 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 91 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 221 15.1 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 . 16 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 . 1 0.1 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 . 92 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 136 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 382 26.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 0.8 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 4 4 0 12 0 4 0 12 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 4 RESIDUES PER ALPHA HELIX . 0 4 5 7 4 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 3 5 4 8 4 4 0 4 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 8 0 4 0 4 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 15 A S 0 0 139 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 98.9 28.0 38.3 17.5 2 16 A D + 0 0 174 24,-0.1 2,-0.1 2,-0.0 24,-0.0 0.103 360.0 96.5 -80.9 20.8 30.5 38.7 14.7 3 17 A K - 0 0 97 145,-0.0 24,-0.7 144,-0.0 2,-0.3 -0.384 62.3-131.3-117.0 179.3 31.6 35.1 15.2 4 18 A N E -a 27 0A 43 -2,-0.1 144,-1.9 22,-0.1 145,-1.1 -0.970 13.1-141.7-134.9 155.9 31.2 31.4 14.1 5 19 A V E -ab 28 149A 14 22,-2.6 24,-1.9 -2,-0.3 2,-0.7 -0.954 5.8-155.0-123.9 120.4 30.7 28.1 16.0 6 20 A A E -ab 29 150A 2 143,-2.4 145,-2.6 -2,-0.5 2,-0.7 -0.868 8.4-163.8 -97.5 112.4 32.4 24.8 15.1 7 21 A I E -ab 30 151A 0 22,-2.9 24,-2.6 -2,-0.7 2,-0.8 -0.866 10.7-147.7 -94.1 117.0 30.4 21.8 16.3 8 22 A I E +ab 31 152A 5 143,-2.4 145,-1.9 -2,-0.7 24,-0.2 -0.740 67.9 14.2 -84.4 111.2 32.5 18.7 16.2 9 23 A G - 0 0 7 22,-2.8 2,-0.5 -2,-0.8 23,-0.2 0.510 64.6-131.9 97.1 121.7 30.4 15.7 15.4 10 24 A G + 0 0 1 4,-0.2 -1,-0.1 20,-0.1 144,-0.1 -0.496 49.2 146.7-104.1 59.6 26.8 15.5 14.0 11 25 A G S > S- 0 0 27 142,-0.6 4,-1.7 -2,-0.5 5,-0.2 0.056 74.3 -84.9 -62.3-169.2 25.3 13.0 16.4 12 26 A P H > S+ 0 0 36 0, 0.0 4,-1.0 0, 0.0 5,-0.1 0.895 137.1 45.2 -66.4 -36.5 21.6 13.5 17.2 13 27 A V H >> S+ 0 0 14 2,-0.2 4,-2.3 1,-0.2 3,-0.7 0.974 111.7 49.2 -68.7 -54.1 22.9 15.9 19.9 14 28 A G H 3> S+ 0 0 0 139,-0.4 4,-2.4 1,-0.3 -1,-0.2 0.870 111.3 49.5 -54.3 -40.8 25.4 17.7 17.6 15 29 A L H 3X S+ 0 0 0 -4,-1.7 4,-1.6 1,-0.2 -1,-0.3 0.736 108.4 53.9 -74.1 -25.9 22.8 18.3 14.8 16 30 A T H <>S+ 0 0 0 -4,-2.3 5,-1.7 -5,-0.2 3,-0.8 0.840 110.0 56.9 -82.9 -37.4 21.8 28.0 16.9 22 36 A Q H ><5S+ 0 0 31 -4,-2.3 3,-2.0 -5,-0.3 -2,-0.2 0.921 101.7 55.7 -63.1 -42.0 21.1 28.4 13.2 23 37 A Q T 3<5S+ 0 0 82 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.675 104.5 55.8 -63.6 -17.7 17.5 29.5 13.8 24 38 A N T < 5S- 0 0 77 -3,-0.8 -1,-0.3 -4,-0.3 -2,-0.2 0.115 124.2-105.6 -97.4 17.3 19.0 32.3 16.0 25 39 A G T < 5 + 0 0 73 -3,-2.0 2,-0.4 1,-0.2 -3,-0.2 0.822 69.2 149.6 63.7 38.2 21.1 33.5 13.0 26 40 A I < - 0 0 27 -5,-1.7 2,-0.4 -4,-0.1 -1,-0.2 -0.832 52.0-115.1-103.2 138.5 24.4 32.1 14.3 27 41 A D E +a 4 0A 89 -24,-0.7 -22,-2.6 -2,-0.4 2,-0.3 -0.581 48.9 165.4 -69.6 122.5 27.2 31.0 12.0 28 42 A V E -a 5 0A 8 -2,-0.4 2,-0.4 -24,-0.2 -22,-0.2 -0.999 23.9-171.9-146.8 138.7 27.7 27.2 12.5 29 43 A S E -a 6 0A 26 -24,-1.9 -22,-2.9 -2,-0.3 2,-0.6 -0.973 15.9-145.5-122.5 145.1 29.4 24.3 10.8 30 44 A V E -ac 7 119A 0 88,-3.2 90,-4.0 -2,-0.4 2,-0.7 -0.959 9.9-156.4-112.7 120.3 29.1 20.7 11.8 31 45 A Y E -ac 8 120A 14 -24,-2.6 -22,-2.8 -2,-0.6 2,-0.5 -0.841 17.0-171.3 -98.0 110.1 32.2 18.6 11.2 32 46 A E - 0 0 14 88,-2.7 91,-3.4 -2,-0.7 90,-0.1 -0.901 28.3-151.6-116.8 129.3 31.3 15.0 10.8 33 47 A R S S+ 0 0 164 -2,-0.5 89,-0.2 89,-0.2 91,-0.1 0.925 70.0 101.7 -50.8 -53.1 33.6 11.8 10.7 34 48 A D S S- 0 0 35 88,-0.1 88,-2.7 1,-0.1 89,-0.4 0.062 79.8-124.6 -46.5 144.6 31.1 9.9 8.5 35 49 A N S S- 0 0 115 86,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.850 80.2 -27.4 -61.6 -40.5 31.7 9.6 4.9 36 50 A D S > S- 0 0 79 85,-0.1 3,-1.9 84,-0.1 -1,-0.2 -0.965 71.2 -85.0-166.5 170.0 28.3 11.1 3.8 37 51 A R T 3 S+ 0 0 163 1,-0.3 74,-0.1 -2,-0.3 70,-0.1 0.801 119.0 60.0 -54.2 -37.6 24.7 11.5 5.0 38 52 A E T 3 S+ 0 0 163 2,-0.0 -1,-0.3 -3,-0.0 2,-0.1 0.447 74.9 129.4 -71.8 -0.0 23.5 8.1 3.7 39 53 A A < - 0 0 24 -3,-1.9 -5,-0.0 1,-0.1 2,-0.0 -0.356 66.1-113.0 -60.6 130.1 26.1 6.2 6.0 40 54 A R - 0 0 239 1,-0.1 2,-0.6 -2,-0.1 -1,-0.1 -0.368 25.0-146.1 -66.9 144.7 24.3 3.5 7.9 41 55 A I - 0 0 51 2,-0.1 63,-0.2 -2,-0.0 62,-0.2 -0.949 9.9-144.2-114.8 113.6 24.1 4.0 11.7 42 56 A F + 0 0 86 -2,-0.6 2,-0.2 61,-0.1 138,-0.0 -0.415 52.5 73.1 -71.7 146.0 24.3 0.9 13.9 43 57 A G S S- 0 0 12 -2,-0.1 60,-0.2 136,-0.0 3,-0.1 -0.637 77.2 -71.7 139.9 169.2 22.3 0.8 17.2 44 58 A G - 0 0 21 -2,-0.2 59,-0.5 1,-0.2 2,-0.3 0.170 67.0 -70.2 -71.3-160.8 18.8 0.4 18.6 45 59 A T - 0 0 24 57,-0.1 2,-0.3 175,-0.1 57,-0.2 -0.663 40.4-132.8 -98.4 153.4 16.1 3.1 18.3 46 60 A L E -E 101 0B 16 55,-3.0 55,-3.7 -2,-0.3 2,-0.3 -0.747 16.3-164.9-101.0 153.4 16.0 6.4 20.1 47 61 A D E -E 100 0B 28 -2,-0.3 2,-0.5 53,-0.2 263,-0.2 -0.995 11.8-140.9-138.7 138.1 13.0 7.8 21.9 48 62 A L - 0 0 0 51,-0.6 50,-0.2 -2,-0.3 2,-0.1 -0.822 18.1-136.3-104.3 128.2 12.5 11.4 23.0 49 63 A H > - 0 0 55 -2,-0.5 5,-2.6 48,-0.2 6,-0.5 -0.483 19.2-115.9 -86.8 156.5 10.8 12.0 26.4 50 64 A K T 5S+ 0 0 107 1,-0.2 -1,-0.1 4,-0.2 683,-0.1 0.811 110.1 41.2 -62.9 -34.9 8.1 14.6 26.9 51 65 A G T 5S+ 0 0 27 681,-0.1 -1,-0.2 3,-0.1 682,-0.1 0.794 130.2 13.0 -84.7 -25.0 10.0 16.8 29.3 52 66 A S T >5S+ 0 0 13 -3,-0.3 4,-1.5 3,-0.1 3,-0.5 0.740 127.3 26.7-116.9 -87.2 13.4 16.7 27.7 53 67 A G H >>5S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 3,-0.7 0.913 123.3 50.4 -50.2 -50.9 14.2 15.5 24.2 54 68 A Q H 3> S+ 0 0 76 -6,-0.5 4,-1.5 -3,-0.5 -1,-0.3 0.829 107.2 46.1 -71.3 -33.5 11.1 19.7 24.4 56 70 A A H S+ 0 0 0 -4,-2.3 5,-3.0 2,-0.2 6,-0.4 0.910 107.5 55.5 -59.8 -45.6 12.7 19.1 19.2 58 72 A K H ><5S+ 0 0 126 -4,-2.5 3,-2.1 4,-0.2 -2,-0.2 0.929 106.1 51.4 -48.5 -49.9 9.7 21.3 19.9 59 73 A K H 3<5S+ 0 0 86 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.748 109.3 48.9 -69.0 -25.2 12.0 24.4 20.1 60 74 A A T 3<5S- 0 0 8 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.369 118.0-117.9 -86.1 2.9 13.5 23.4 16.7 61 75 A G T < 5S+ 0 0 38 -3,-2.1 -3,-0.2 -4,-0.2 -2,-0.1 0.896 85.1 113.7 60.3 43.8 9.9 23.1 15.4 62 76 A L >< + 0 0 16 -5,-3.0 4,-2.6 -8,-0.1 -4,-0.2 0.391 32.2 100.1-127.1 0.2 10.5 19.4 14.7 63 77 A L H > S+ 0 0 31 -6,-0.4 4,-3.3 1,-0.2 5,-0.2 0.951 84.7 50.1 -53.0 -58.4 8.2 17.5 17.2 64 78 A Q H > S+ 0 0 37 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.870 111.9 49.9 -52.0 -39.5 5.5 16.8 14.7 65 79 A T H > S+ 0 0 38 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.920 111.0 48.3 -65.7 -44.7 8.1 15.5 12.2 66 80 A Y H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.910 111.8 50.4 -64.2 -39.4 9.6 13.3 14.9 67 81 A Y H < S+ 0 0 34 -4,-3.3 -2,-0.2 1,-0.2 -1,-0.2 0.922 105.8 57.2 -60.6 -44.7 6.1 12.0 15.7 68 82 A D H < S+ 0 0 75 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.852 116.4 33.4 -51.8 -42.5 5.4 11.3 12.0 69 83 A L H < S+ 0 0 78 -4,-1.6 33,-0.2 -3,-0.2 -1,-0.2 0.640 101.6 89.4 -96.8 -17.8 8.4 9.0 11.7 70 84 A A < - 0 0 12 -4,-1.8 31,-0.2 -5,-0.2 -23,-0.1 -0.472 61.6-149.8 -85.1 154.2 8.4 7.5 15.2 71 85 A L B -F 100 0B 74 29,-2.1 29,-2.2 27,-0.2 2,-0.3 -0.985 13.0-131.8-129.8 118.7 6.5 4.4 16.0 72 86 A P - 0 0 38 0, 0.0 2,-0.3 0, 0.0 17,-0.1 -0.613 25.7-160.6 -74.8 130.8 5.2 3.7 19.5 73 87 A X - 0 0 9 -2,-0.3 125,-0.1 25,-0.1 2,-0.1 -0.862 10.7-140.5-107.3 142.7 6.0 0.2 20.8 74 88 A G - 0 0 2 123,-0.4 125,-2.6 -2,-0.3 2,-0.4 -0.284 27.0-123.9 -79.0-179.7 4.5 -1.8 23.6 75 89 A V E -Gh 87 199C 26 12,-1.7 12,-1.0 123,-0.2 2,-0.5 -0.972 18.9-167.4-138.8 125.7 6.7 -3.8 25.9 76 90 A N E -Gh 86 200C 4 123,-3.2 125,-1.7 -2,-0.4 2,-0.5 -0.924 7.3-159.3-103.1 130.5 6.8 -7.5 26.8 77 91 A I E +Gh 85 201C 30 8,-2.7 7,-1.8 -2,-0.5 8,-1.7 -0.973 23.0 179.0-103.9 122.0 8.9 -8.7 29.7 78 92 A A E -G 83 0C 3 123,-1.7 125,-0.5 -2,-0.5 5,-0.2 -0.814 25.0-127.1-121.6 161.6 9.6 -12.5 29.3 79 93 A D - 0 0 51 3,-1.3 125,-0.1 -2,-0.3 -1,-0.1 -0.175 57.8 -75.0 -85.6-172.4 11.5 -15.3 31.2 80 94 A E S S+ 0 0 42 123,-0.2 176,-1.8 1,-0.1 179,-0.1 0.110 130.9 23.4 -72.8 24.9 14.0 -17.6 29.5 81 95 A K S S- 0 0 73 1,-0.3 2,-0.2 174,-0.2 177,-0.1 0.255 118.3 -6.8-150.3 -77.1 10.8 -19.3 28.0 82 96 A G S S- 0 0 25 1,-0.1 -3,-1.3 174,-0.0 -1,-0.3 -0.866 82.9 -46.2-141.0 176.4 7.4 -17.4 27.6 83 97 A N E +G 78 0C 81 -2,-0.2 -5,-0.2 -5,-0.2 3,-0.1 -0.032 40.2 163.8 -58.8 127.3 5.4 -14.2 28.4 84 98 A I E S+ 0 0 108 -7,-1.8 2,-0.2 1,-0.3 -6,-0.2 0.756 71.0 5.8-112.5 -36.0 5.4 -12.6 31.9 85 99 A L E -G 77 0C 84 -8,-1.7 -8,-2.7 2,-0.0 2,-0.3 -0.802 59.2-165.2-155.7 118.4 4.0 -9.0 31.4 86 100 A S E -G 76 0C 67 -2,-0.2 -10,-0.2 -10,-0.2 2,-0.2 -0.787 2.9-173.6 -97.6 141.7 2.7 -7.4 28.2 87 101 A T E -G 75 0C 68 -12,-1.0 -12,-1.7 -2,-0.3 -11,-0.0 -0.682 7.3-170.0-138.7 79.5 2.3 -3.6 28.1 88 102 A K - 0 0 86 -14,-0.3 2,-0.6 -2,-0.2 -15,-0.1 -0.316 36.6 -97.8 -64.5 152.5 0.5 -2.6 24.9 89 103 A N - 0 0 56 -17,-0.1 5,-0.1 2,-0.0 -1,-0.1 -0.692 33.8-133.9 -85.5 119.0 0.5 1.2 24.3 90 104 A V > - 0 0 88 -2,-0.6 3,-1.7 3,-0.1 4,-0.1 -0.411 18.2-122.2 -67.7 140.0 -2.7 2.9 25.3 91 105 A K G > S+ 0 0 55 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.893 109.5 50.6 -53.7 -47.9 -4.1 5.4 22.7 92 106 A P G 3 S+ 0 0 74 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.396 116.0 46.2 -72.8 11.3 -4.1 8.5 25.0 93 107 A E G X S+ 0 0 70 -3,-1.7 3,-0.6 3,-0.1 -2,-0.2 0.209 80.1 99.5-136.9 10.3 -0.5 7.7 25.9 94 108 A N T < S+ 0 0 60 -3,-1.4 4,-0.2 1,-0.2 -3,-0.1 0.853 82.3 50.3 -79.1 -35.3 1.2 6.9 22.5 95 109 A R T 3 S+ 0 0 107 -4,-0.3 2,-1.2 3,-0.1 -1,-0.2 0.429 88.5 127.3 -75.2 0.5 2.9 10.2 21.8 96 110 A F S < S- 0 0 110 -3,-0.6 -47,-0.1 1,-0.2 -3,-0.1 -0.463 92.1 -70.0 -71.3 93.4 4.1 9.7 25.3 97 111 A D S S+ 0 0 28 -2,-1.2 -1,-0.2 1,-0.2 -48,-0.2 0.735 121.3 79.6 38.1 40.5 7.9 10.0 25.5 98 112 A N + 0 0 25 -50,-0.2 -1,-0.2 -4,-0.2 -27,-0.2 0.529 38.7 136.6-142.1 -39.2 8.2 6.7 23.6 99 113 A P - 0 0 4 0, 0.0 2,-0.6 0, 0.0 -51,-0.6 0.187 54.7-134.9 -34.1 114.3 7.8 7.0 19.9 100 114 A E E -EF 47 71B 11 -29,-2.2 -29,-2.1 -53,-0.1 2,-0.4 -0.667 25.9-170.3 -78.5 115.4 10.7 4.9 18.8 101 115 A I E -E 46 0B 0 -55,-3.7 -55,-3.0 -2,-0.6 2,-0.2 -0.900 24.0-116.7-112.2 142.9 12.6 6.6 16.0 102 116 A N > - 0 0 20 -2,-0.4 4,-2.2 -33,-0.2 5,-0.2 -0.504 24.7-122.8 -76.0 139.8 15.3 5.0 14.0 103 117 A R H > S+ 0 0 82 -59,-0.5 4,-1.0 1,-0.3 -1,-0.1 0.782 111.8 47.3 -61.9 -28.9 18.7 6.6 14.4 104 118 A N H > S+ 0 0 42 2,-0.2 4,-2.4 -63,-0.2 -1,-0.3 0.898 108.7 54.4 -76.4 -41.0 19.0 7.3 10.7 105 119 A D H > S+ 0 0 42 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.880 107.3 51.3 -56.6 -40.8 15.5 8.7 10.4 106 120 A L H X S+ 0 0 2 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.845 110.7 47.8 -67.6 -33.3 16.3 11.2 13.2 107 121 A R H X S+ 0 0 17 -4,-1.0 4,-2.7 -5,-0.2 5,-0.3 0.859 109.0 54.5 -74.3 -34.3 19.5 12.3 11.4 108 122 A A H X S+ 0 0 57 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.894 110.4 46.7 -66.3 -37.2 17.5 12.7 8.3 109 123 A I H X S+ 0 0 9 -4,-2.1 4,-1.0 2,-0.2 -2,-0.2 0.912 114.8 45.7 -69.2 -43.8 15.0 15.0 10.2 110 124 A L H >X S+ 0 0 0 -4,-2.1 3,-1.7 1,-0.2 4,-0.9 0.990 111.9 49.4 -66.3 -55.7 17.7 17.1 11.8 111 125 A L H >< S+ 0 0 32 -4,-2.7 3,-0.7 1,-0.3 -1,-0.2 0.802 106.7 57.9 -48.5 -41.8 19.8 17.5 8.6 112 126 A N H 3< S+ 0 0 133 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.771 102.0 53.5 -61.1 -32.7 16.8 18.6 6.7 113 127 A S H << S+ 0 0 25 -3,-1.7 -1,-0.2 -4,-1.0 -2,-0.2 0.694 97.2 84.1 -79.3 -18.8 16.0 21.5 9.1 114 128 A L S << S- 0 0 14 -4,-0.9 2,-0.1 -3,-0.7 3,-0.1 -0.468 91.3 -99.8 -82.0 154.7 19.6 22.9 8.6 115 129 A E > - 0 0 140 -2,-0.1 3,-1.0 1,-0.1 4,-0.2 -0.448 55.2 -86.0 -69.2 147.6 20.7 25.2 5.8 116 130 A N T 3 S+ 0 0 153 1,-0.2 -1,-0.1 2,-0.1 -4,-0.0 -0.224 114.8 23.4 -58.2 144.2 22.6 23.3 3.0 117 131 A D T 3 S+ 0 0 148 2,-0.1 -1,-0.2 -3,-0.1 -2,-0.1 0.741 82.6 120.7 68.5 25.5 26.4 22.9 3.7 118 132 A T S < S+ 0 0 6 -3,-1.0 -88,-3.2 -7,-0.1 2,-0.4 0.861 71.6 52.1 -78.1 -41.9 26.0 23.3 7.4 119 133 A V E S-c 30 0A 14 -90,-0.2 2,-0.6 -4,-0.2 -88,-0.2 -0.768 73.2-155.0 -97.8 140.4 27.5 19.9 7.9 120 134 A I E -c 31 0A 43 -90,-4.0 -88,-2.7 -2,-0.4 3,-0.4 -0.972 15.4-153.3-114.7 115.3 30.8 18.9 6.4 121 135 A W S S+ 0 0 49 -2,-0.6 -86,-0.2 1,-0.2 -88,-0.1 -0.327 73.0 38.8 -84.3 169.1 31.2 15.2 5.8 122 136 A D S S+ 0 0 67 -88,-2.7 2,-0.7 -89,-0.2 -89,-0.2 0.804 83.0 134.8 55.5 33.5 34.5 13.2 5.7 123 137 A R + 0 0 41 -91,-3.4 2,-0.8 -3,-0.4 -1,-0.2 -0.846 30.4 178.1-113.6 98.7 35.7 15.5 8.5 124 138 A K - 0 0 88 -2,-0.7 16,-2.3 16,-0.4 2,-0.4 -0.856 21.6-144.5-101.9 109.9 37.5 13.7 11.3 125 139 A L E +M 139 0D 20 -2,-0.8 14,-0.3 14,-0.2 3,-0.1 -0.605 32.6 159.4 -69.3 124.8 38.8 16.0 14.0 126 140 A V E + 0 0 76 12,-2.9 2,-0.3 -2,-0.4 13,-0.2 0.497 61.1 30.6-118.3 -20.5 42.1 14.6 15.3 127 141 A X E -M 138 0D 111 11,-1.7 11,-2.8 2,-0.0 2,-0.4 -0.996 53.3-166.0-148.5 150.9 43.6 17.8 16.8 128 142 A L E +M 137 0D 10 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.983 10.6 176.1-136.5 143.4 42.7 21.0 18.4 129 143 A E E -M 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323 B G S > S+ 0 0 16 -3,-0.1 4,-1.3 -8,-0.0 3,-0.4 -0.667 86.0 30.0 165.4 -94.8 7.6 38.0 47.9 678 324 B V H > S+ 0 0 15 1,-0.2 4,-2.3 -2,-0.2 5,-0.2 0.725 109.0 66.0 -73.4 -28.3 8.7 40.5 50.6 679 325 B N H > S+ 0 0 7 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.920 102.6 45.7 -64.6 -43.7 11.2 42.3 48.5 680 326 B S H > S+ 0 0 17 -3,-0.4 4,-2.6 1,-0.2 -16,-0.2 0.945 115.0 49.9 -58.8 -46.7 8.6 43.8 46.1 681 327 B G H X S+ 0 0 0 -4,-1.3 4,-1.2 1,-0.2 -17,-0.3 0.795 108.2 53.2 -63.7 -30.7 6.5 44.6 49.2 682 328 B L H X S+ 0 0 2 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.898 108.1 49.3 -71.3 -41.9 9.5 46.3 50.8 683 329 B V H X S+ 0 0 26 -4,-2.4 4,-2.9 2,-0.2 5,-0.4 0.949 102.8 61.5 -58.3 -48.4 10.1 48.4 47.7 684 330 B D H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.3 5,-0.2 0.900 107.6 46.3 -43.9 -44.6 6.4 49.4 47.8 685 331 B A H X S+ 0 0 0 -4,-1.2 4,-2.3 2,-0.2 5,-0.3 0.922 111.8 50.0 -66.1 -44.8 7.2 50.8 51.2 686 332 B L H X S+ 0 0 20 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.950 115.9 41.0 -56.4 -53.2 10.4 52.6 50.0 687 333 B I H X S+ 0 0 23 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.851 116.4 47.5 -69.3 -41.1 8.7 54.3 47.0 688 334 B L H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.4 -1,-0.2 0.888 111.3 50.1 -68.2 -40.8 5.4 55.2 48.8 689 335 B S H X S+ 0 0 0 -4,-2.3 4,-1.0 -5,-0.2 5,-0.2 0.951 113.0 47.0 -64.6 -46.2 7.1 56.7 51.9 690 336 B D H >X>S+ 0 0 40 -4,-2.0 4,-2.7 -5,-0.3 3,-1.1 0.946 111.0 52.6 -53.7 -50.3 9.4 58.8 49.6 691 337 B N H 3<5S+ 0 0 22 -4,-2.1 6,-0.5 1,-0.3 5,-0.4 0.867 115.3 39.9 -55.9 -38.6 6.3 59.8 47.6 692 338 B L H 3<5S+ 0 0 39 -4,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.516 128.3 32.7 -87.7 -5.6 4.5 61.0 50.8 693 339 B A H <<5S+ 0 0 31 -3,-1.1 -3,-0.2 -4,-1.0 -2,-0.2 0.785 101.7 63.8-120.0 -51.3 7.6 62.5 52.3 694 340 B D T <5S- 0 0 118 -4,-2.7 -3,-0.1 -5,-0.2 -2,-0.1 0.752 96.8-138.1 -55.1 -21.7 10.0 64.0 49.8 695 341 B G < + 0 0 61 -5,-0.5 -3,-0.1 -4,-0.3 -1,-0.1 0.866 56.9 137.1 74.6 42.4 7.0 66.3 49.1 696 342 B K + 0 0 156 -5,-0.4 2,-0.1 7,-0.0 -4,-0.1 0.812 53.0 70.2 -87.4 -32.6 7.0 66.5 45.3 697 343 B F S S- 0 0 36 -6,-0.5 3,-0.1 1,-0.1 4,-0.0 -0.451 73.7-133.3 -92.2 159.6 3.2 66.2 44.7 698 344 B N S S+ 0 0 144 1,-0.2 2,-0.3 -2,-0.1 3,-0.1 0.566 87.8 25.6 -86.9 -11.1 0.4 68.6 45.4 699 345 B S S >> S- 0 0 38 1,-0.1 4,-2.0 0, 0.0 3,-1.0 -0.990 71.4-122.9-154.4 141.9 -1.9 66.0 47.0 700 346 B I H 3> S+ 0 0 40 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.932 116.3 62.0 -42.3 -49.8 -1.7 62.7 48.8 701 347 B E H 3> S+ 0 0 94 1,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.795 105.0 44.5 -49.9 -41.2 -4.0 61.5 46.0 702 348 B E H <> S+ 0 0 85 -3,-1.0 4,-2.4 2,-0.2 -1,-0.3 0.883 110.3 55.7 -67.0 -44.1 -1.2 62.3 43.4 703 349 B A H X S+ 0 0 3 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.894 110.4 44.4 -60.4 -44.8 1.5 60.6 45.6 704 350 B V H X S+ 0 0 1 -4,-2.4 4,-2.7 2,-0.2 3,-0.4 0.979 111.5 52.2 -60.9 -59.7 -0.4 57.3 45.8 705 351 B K H X S+ 0 0 68 -4,-1.8 4,-2.8 1,-0.3 -2,-0.2 0.875 111.3 49.3 -44.8 -39.7 -1.2 57.3 42.1 706 352 B N H X S+ 0 0 40 -4,-2.4 4,-1.3 1,-0.2 -1,-0.3 0.894 109.3 49.3 -74.3 -37.9 2.4 57.8 41.4 707 353 B Y H X S+ 0 0 0 -4,-1.9 4,-2.3 -3,-0.4 -1,-0.2 0.902 113.3 48.9 -63.3 -35.4 3.5 55.0 43.7 708 354 B E H X S+ 0 0 13 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.906 103.9 57.9 -75.6 -41.1 0.9 52.8 42.0 709 355 B Q H < S+ 0 0 131 -4,-2.8 4,-0.5 -5,-0.2 -1,-0.2 0.805 114.0 41.3 -48.8 -38.0 2.1 53.7 38.4 710 356 B Q H >X S+ 0 0 73 -4,-1.3 4,-1.6 -3,-0.2 3,-0.8 0.905 112.4 51.2 -78.4 -48.3 5.6 52.5 39.4 711 357 B X H 3X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.3 5,-0.4 0.836 101.8 61.2 -68.2 -34.7 4.6 49.4 41.3 712 358 B F H 3X S+ 0 0 28 -4,-2.6 4,-1.9 3,-0.2 -1,-0.3 0.888 106.5 50.2 -51.5 -36.3 2.4 48.1 38.5 713 359 B I H <> S+ 0 0 113 -3,-0.8 4,-1.9 -4,-0.5 -2,-0.2 0.982 119.4 30.5 -70.6 -59.9 5.6 48.0 36.4 714 360 B Y H X S+ 0 0 49 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.844 120.4 55.7 -74.8 -31.1 8.0 46.1 38.7 715 361 B G H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.3 3,-0.3 0.973 109.1 43.5 -60.1 -58.5 5.1 44.1 40.2 716 362 B K H X S+ 0 0 59 -4,-1.9 4,-2.9 -5,-0.4 5,-0.2 0.945 111.1 56.6 -55.5 -45.6 3.8 42.8 36.9 717 363 B E H X S+ 0 0 130 -4,-1.9 4,-1.6 -5,-0.3 -1,-0.3 0.901 112.5 44.1 -44.8 -46.2 7.4 42.1 35.9 718 364 B A H >X S+ 0 0 9 -4,-1.8 4,-3.3 -3,-0.3 3,-0.6 0.980 110.4 49.7 -69.6 -61.0 7.7 40.0 39.1 719 365 B Q H 3X S+ 0 0 10 -4,-2.7 4,-4.1 1,-0.3 5,-0.3 0.890 110.6 53.6 -44.8 -48.1 4.4 38.1 38.9 720 366 B E H 3X S+ 0 0 127 -4,-2.9 4,-1.9 -5,-0.3 -1,-0.3 0.881 111.5 44.3 -54.2 -45.8 5.2 37.2 35.2 721 367 B E H < S+ 0 0 97 -4,-3.2 3,-0.6 1,-0.2 -2,-0.2 0.850 113.7 40.8 -59.3 -43.1 8.5 25.7 34.6 729 375 B X H 3< S+ 0 0 14 -4,-2.6 -154,-0.2 1,-0.2 -1,-0.2 0.747 111.2 53.7 -86.2 -21.1 9.2 23.8 37.8 730 376 B F T 3< S+ 0 0 7 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.216 77.6 118.1 -97.7 12.9 5.9 21.9 38.1 731 377 B K S X S- 0 0 41 -3,-0.6 3,-2.4 -4,-0.2 -156,-0.4 -0.706 83.0-114.7 -70.5 130.4 6.4 20.6 34.6 732 378 B P T 3 S+ 0 0 105 0, 0.0 -158,-0.3 0, 0.0 -681,-0.1 0.388 112.3 45.4 -54.1 3.0 6.6 16.7 35.1 733 379 B D T 3 S+ 0 0 70 -682,-0.1 -3,-0.1 -159,-0.1 -4,-0.1 0.250 81.8 138.7-133.9 7.7 10.2 16.8 33.9 734 380 B F < + 0 0 51 -3,-2.4 2,-0.3 -5,-0.2 -160,-0.2 -0.113 22.6 176.6 -59.3 150.3 11.8 19.8 35.7 735 381 B T - 0 0 37 2,-0.2 -390,-0.1 -162,-0.1 -162,-0.0 -0.949 40.3-124.4-144.5 151.0 15.3 19.9 37.3 736 382 B F 0 0 36 -2,-0.3 -392,-0.1 -164,-0.1 -2,-0.0 0.519 360.0 360.0 -70.1 -6.5 17.0 22.9 39.0 737 383 B Q 0 0 13 -395,-0.1 -395,-0.2 -394,-0.1 -2,-0.2 0.261 360.0 360.0 -74.9 360.0 19.7 22.2 36.4 738 !* 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 0.0 739 15 C S 0 0 137 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 107.2 7.5 -10.3 85.4 740 16 C D + 0 0 173 24,-0.1 2,-0.1 2,-0.0 24,-0.0 0.149 360.0 96.4 -84.9 18.5 4.1 -10.8 83.7 741 17 C K - 0 0 99 145,-0.0 24,-0.6 144,-0.0 2,-0.3 -0.285 62.9-131.5-111.7-179.2 3.2 -7.2 84.6 742 18 C N E -c 765 0I 42 22,-0.1 144,-1.7 -2,-0.1 145,-1.1 -0.980 13.5-140.7-134.4 154.9 3.0 -3.5 83.5 743 19 C V E -cd 766 887I 13 22,-2.9 24,-1.9 -2,-0.3 2,-0.7 -0.943 6.0-154.7-119.3 124.2 4.2 -0.2 85.0 744 20 C A E -cd 767 888I 2 143,-2.8 145,-2.7 -2,-0.5 2,-0.7 -0.888 8.0-164.4 -99.5 112.2 2.3 3.0 84.8 745 21 C I E -cd 768 889I 0 22,-3.1 24,-2.9 -2,-0.7 2,-0.8 -0.860 9.2-151.4 -94.9 115.7 4.5 6.2 85.1 746 22 C I E +cd 769 890I 4 143,-2.2 145,-2.1 -2,-0.7 24,-0.2 -0.754 67.8 22.1 -86.1 108.8 2.4 9.2 85.9 747 23 C G - 0 0 7 22,-2.8 2,-0.5 -2,-0.8 23,-0.2 0.513 64.1-136.6 104.6 116.1 4.1 12.3 84.4 748 24 C G + 0 0 1 4,-0.2 -1,-0.1 20,-0.1 144,-0.1 -0.478 50.4 143.7 -99.7 54.7 6.6 12.5 81.6 749 25 C G S > S- 0 0 25 142,-0.6 4,-1.7 -2,-0.5 5,-0.1 0.052 75.6 -85.3 -66.1-169.5 9.0 15.0 83.2 750 26 C P H > S+ 0 0 37 0, 0.0 4,-1.0 0, 0.0 5,-0.1 0.904 136.8 43.7 -65.8 -38.2 12.7 14.7 82.6 751 27 C V H > S+ 0 0 12 2,-0.2 4,-2.3 1,-0.2 3,-0.5 0.952 112.5 50.4 -66.6 -52.8 12.6 12.2 85.5 752 28 C G H > S+ 0 0 0 139,-0.4 4,-2.2 1,-0.3 -1,-0.2 0.870 111.2 48.6 -53.7 -43.3 9.5 10.3 84.4 753 29 C L H X S+ 0 0 0 -4,-1.7 4,-1.5 1,-0.2 -1,-0.3 0.741 108.3 54.1 -73.8 -27.5 10.8 9.8 80.9 754 30 C T H X S+ 0 0 1 -4,-1.0 4,-2.7 -3,-0.5 -1,-0.2 0.914 106.2 51.8 -72.4 -44.5 14.0 8.5 82.2 755 31 C X H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 5,-0.4 0.985 109.2 52.1 -46.0 -62.9 12.2 5.9 84.3 756 32 C A H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.827 111.9 45.7 -42.1 -46.2 10.4 4.8 81.2 757 33 C K H X S+ 0 0 33 -4,-1.5 4,-1.9 1,-0.2 -1,-0.2 0.886 110.7 50.9 -69.5 -43.5 13.7 4.4 79.3 758 34 C L H < S+ 0 0 1 -4,-2.7 4,-0.2 -3,-0.3 -1,-0.2 0.802 117.3 40.2 -67.7 -30.0 15.5 2.5 82.0 759 35 C L H ><>S+ 0 0 0 -4,-2.1 5,-1.7 -5,-0.2 3,-0.8 0.814 110.3 57.2 -85.1 -37.5 12.7 0.0 82.4 760 36 C Q H ><5S+ 0 0 31 -4,-2.1 3,-1.9 -5,-0.4 -2,-0.2 0.913 101.4 56.1 -63.8 -39.2 11.9 -0.3 78.7 761 37 C Q T 3<5S+ 0 0 86 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.688 104.3 55.5 -65.3 -17.8 15.5 -1.4 77.9 762 38 C N T < 5S- 0 0 79 -3,-0.8 -1,-0.3 -4,-0.2 -2,-0.2 0.127 124.8-105.2 -96.2 16.8 15.1 -4.2 80.4 763 39 C G T < 5 + 0 0 73 -3,-1.9 2,-0.4 1,-0.2 -3,-0.2 0.849 69.3 149.8 61.1 40.8 12.0 -5.4 78.5 764 40 C I < - 0 0 29 -5,-1.7 2,-0.5 -24,-0.0 -1,-0.2 -0.855 51.9-114.8-104.1 139.7 9.4 -4.1 81.0 765 41 C D E +c 742 0I 89 -24,-0.6 -22,-2.9 -2,-0.4 2,-0.4 -0.604 48.5 167.8 -72.0 120.2 5.9 -3.0 79.9 766 42 C V E -c 743 0I 7 -2,-0.5 2,-0.4 -24,-0.2 -22,-0.2 -0.997 23.7-172.5-141.7 136.8 5.6 0.7 80.6 767 43 C S E -c 744 0I 27 -24,-1.9 -22,-3.1 -2,-0.4 2,-0.5 -0.972 15.1-147.7-119.0 146.1 3.3 3.6 79.7 768 44 C V E -ce 745 857I 0 88,-2.9 90,-3.9 -2,-0.4 2,-0.7 -0.969 9.7-156.2-111.8 121.2 3.9 7.2 80.4 769 45 C Y E -ce 746 858I 15 -24,-2.9 -22,-2.8 -2,-0.5 2,-0.4 -0.882 16.5-170.4-101.5 110.5 0.8 9.2 81.1 770 46 C E - 0 0 12 88,-2.5 91,-3.5 -2,-0.7 90,-0.2 -0.901 27.8-151.4-113.5 129.1 1.3 12.9 80.4 771 47 C R S S+ 0 0 163 -2,-0.4 91,-0.2 89,-0.2 89,-0.1 0.929 70.4 101.9 -51.6 -53.3 -0.9 16.0 81.2 772 48 C D S S- 0 0 36 88,-0.1 88,-2.6 89,-0.1 89,-0.3 0.059 79.6-125.4 -44.7 140.2 0.5 17.9 78.2 773 49 C N S S- 0 0 117 86,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.825 80.2 -27.8 -60.8 -36.8 -1.5 18.1 75.1 774 50 C D S > S- 0 0 56 85,-0.1 3,-1.8 84,-0.1 -1,-0.1 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0.912 112.0 38.5 -63.9 -41.2 7.0 14.3 93.4 1035 313 C A H << S+ 0 0 0 -4,-0.9 -2,-0.2 -3,-0.8 -1,-0.2 0.840 139.9 4.1 -80.9 -33.9 9.2 12.5 95.9 1036 314 C H H < - 0 0 1 -4,-1.9 -3,-0.2 -5,-0.1 -2,-0.2 0.024 67.6-179.4-151.3 38.5 11.5 15.4 97.0 1037 315 C L < + 0 0 22 -4,-1.9 -23,-1.6 -144,-0.1 8,-0.1 -0.084 20.6 169.8 -36.8 131.5 10.7 18.8 95.6 1038 316 C X - 0 0 12 -25,-0.2 -25,-0.2 6,-0.1 -26,-0.1 -0.979 40.7 -74.6-152.1 154.7 13.2 21.2 97.0 1039 317 C P - 0 0 0 0, 0.0 3,-0.3 0, 0.0 5,-0.1 -0.200 36.1-144.1 -53.8 143.4 14.3 24.8 96.4 1040 318 C P > + 0 0 69 0, 0.0 3,-1.7 0, 0.0 50,-0.0 0.788 69.5 102.1 -78.4 -31.6 16.4 25.3 93.2 1041 319 C F T 3 S+ 0 0 23 1,-0.3 49,-0.0 2,-0.1 0, 0.0 0.570 81.2 47.0 -41.2 -34.5 18.8 28.0 94.2 1042 320 C A T 3 S- 0 0 32 -3,-0.3 2,-0.8 2,-0.1 -1,-0.3 -0.020 121.1 -93.8-102.6 33.5 21.9 25.8 94.8 1043 321 C G S < S+ 0 0 50 -3,-1.7 -258,-0.2 1,-0.2 -2,-0.1 -0.282 83.2 129.6 94.1 -51.0 21.7 23.7 91.6 1044 322 C Q + 0 0 39 -2,-0.8 -1,-0.2 1,-0.2 2,-0.2 0.144 28.3 80.4 -42.8 148.2 19.7 20.8 93.0 1045 323 C G S > S+ 0 0 15 -3,-0.1 4,-1.4 -8,-0.1 -1,-0.2 -0.625 86.1 32.8 162.0 -87.7 16.6 19.4 91.3 1046 324 C V H > S+ 0 0 16 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.786 107.9 65.6 -77.6 -26.9 16.6 17.0 88.4 1047 325 C N H > S+ 0 0 6 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.947 102.8 45.6 -65.5 -48.7 19.8 15.2 89.3 1048 326 C S H > S+ 0 0 18 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.936 114.6 50.5 -52.2 -49.3 18.4 13.7 92.5 1049 327 C G H X S+ 0 0 0 -4,-1.4 4,-1.5 1,-0.2 -17,-0.4 0.845 108.0 52.6 -60.0 -38.0 15.3 12.7 90.5 1050 328 C L H X S+ 0 0 3 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.877 108.3 49.7 -65.5 -40.9 17.4 11.2 87.8 1051 329 C V H X S+ 0 0 26 -4,-2.4 4,-3.0 2,-0.2 5,-0.4 0.931 103.5 61.1 -61.1 -43.4 19.3 9.0 90.4 1052 330 C D H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 5,-0.2 0.913 107.8 45.3 -48.6 -43.6 15.8 8.0 91.7 1053 331 C A H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 5,-0.3 0.926 112.1 50.4 -65.2 -45.2 15.2 6.6 88.2 1054 332 C L H X S+ 0 0 19 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.935 115.6 41.5 -58.0 -48.3 18.7 4.9 88.1 1055 333 C I H X S+ 0 0 23 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.826 116.2 47.4 -75.8 -37.5 18.3 3.2 91.5 1056 334 C L H X S+ 0 0 0 -4,-2.0 4,-2.5 -5,-0.4 5,-0.2 0.913 111.2 50.1 -70.9 -43.8 14.7 2.2 91.1 1057 335 C S H X S+ 0 0 1 -4,-2.5 4,-1.2 -5,-0.2 5,-0.2 0.959 113.2 46.9 -60.2 -50.0 15.1 0.7 87.6 1058 336 C D H >X>S+ 0 0 40 -4,-2.0 4,-2.9 -5,-0.3 3,-0.9 0.934 111.7 52.1 -50.2 -51.2 18.1 -1.3 88.8 1059 337 C N H 3<5S+ 0 0 21 -4,-2.0 6,-0.4 1,-0.3 5,-0.4 0.863 115.2 40.2 -58.5 -37.2 16.1 -2.4 91.8 1060 338 C L H 3<5S+ 0 0 40 -4,-2.5 -1,-0.3 3,-0.1 -2,-0.2 0.578 128.6 31.9 -85.9 -9.5 13.2 -3.6 89.6 1061 339 C A H <<5S+ 0 0 29 -4,-1.2 -3,-0.2 -3,-0.9 -2,-0.2 0.804 102.0 63.9-117.3 -50.5 15.5 -5.1 87.0 1062 340 C D T <5S- 0 0 118 -4,-2.9 -3,-0.1 -5,-0.2 -2,-0.1 0.736 97.1-138.2 -56.8 -20.6 18.8 -6.5 88.3 1063 341 C G < + 0 0 57 -5,-0.5 -3,-0.1 -4,-0.3 -1,-0.1 0.858 56.7 137.7 73.4 42.8 16.3 -8.9 90.1 1064 342 C K + 0 0 155 -5,-0.4 2,-0.2 7,-0.0 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D A H X S+ 0 0 0 -4,-1.2 4,-2.4 2,-0.2 5,-0.3 0.919 111.9 49.8 -64.6 -44.6 -13.9 11.3 13.2 1421 332 D L H X S+ 0 0 19 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.922 115.3 41.9 -61.6 -45.3 -10.5 9.5 13.1 1422 333 D I H X S+ 0 0 23 -4,-2.9 4,-1.8 2,-0.2 -1,-0.2 0.812 116.1 47.2 -76.9 -34.9 -10.9 7.8 16.4 1423 334 D L H X S+ 0 0 0 -4,-1.9 4,-2.3 -5,-0.4 5,-0.2 0.914 110.8 50.4 -75.2 -43.2 -14.6 6.8 16.0 1424 335 D S H X S+ 0 0 1 -4,-2.4 4,-0.9 -5,-0.2 5,-0.2 0.949 113.1 47.3 -59.8 -49.1 -14.2 5.4 12.5 1425 336 D D H >X>S+ 0 0 39 -4,-1.8 4,-3.0 -5,-0.3 3,-1.1 0.935 111.1 52.3 -51.3 -50.8 -11.2 3.3 13.7 1426 337 D N H 3<5S+ 0 0 22 -4,-1.8 6,-0.4 1,-0.3 5,-0.4 0.866 114.9 40.5 -58.1 -36.8 -13.2 2.2 16.7 1427 338 D L H 3<5S+ 0 0 40 -4,-2.3 -1,-0.3 -3,-0.1 -2,-0.2 0.522 128.5 31.9 -88.0 -5.7 -16.1 1.1 14.5 1428 339 D A H <<5S+ 0 0 29 -3,-1.1 -3,-0.2 -4,-0.9 -2,-0.2 0.774 101.5 64.5-121.3 -49.8 -13.8 -0.4 11.8 1429 340 D D T <5S- 0 0 116 -4,-3.0 -3,-0.1 -5,-0.2 -2,-0.1 0.756 96.7-138.1 -56.5 -21.5 -10.6 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54.0 -86.4 -18.6 -7.3 38.1 25.2 1465 376 D F T 3< S+ 0 0 9 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.229 77.3 118.0 -98.4 13.1 -10.4 40.0 26.3 1466 377 D K S X S- 0 0 33 -3,-0.6 3,-2.3 -4,-0.2 -155,-0.4 -0.689 82.5-115.3 -69.6 131.4 -8.7 41.3 29.4 1467 378 D P T 3 S+ 0 0 77 0, 0.0 -157,-0.3 0, 0.0 -1,-0.1 0.431 111.7 47.1 -54.9 1.0 -8.7 45.1 28.8 1468 379 D D T 3 S+ 0 0 95 -158,-0.1 -3,-0.1 -159,-0.1 -4,-0.1 0.239 81.5 139.0-130.0 9.5 -4.9 45.2 28.6 1469 380 D F < + 0 0 52 -3,-2.3 2,-0.3 -5,-0.2 -159,-0.2 -0.135 22.1 175.4 -63.4 150.2 -4.1 42.3 26.1 1470 381 D T - 0 0 88 2,-0.2 -161,-0.0 -161,-0.1 -2,-0.0 -0.952 41.0-124.1-143.1 151.9 -1.5 42.2 23.4 1471 382 D F 0 0 44 -2,-0.3 -2,-0.0 -163,-0.1 -7,-0.0 0.533 360.0 360.0 -71.3 -5.3 -0.5 39.3 21.1 1472 383 D Q 0 0 126 0, 0.0 -2,-0.2 0, 0.0 0, 0.0 0.218 360.0 360.0 -74.9 360.0 3.0 40.1 22.4