==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 08-JUN-09 3HQT . COMPND 2 MOLECULE: CAI-1 AUTOINDUCER SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR R.C.KELLY,P.D.JEFFREY,F.M.HUGHSON . 771 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28002.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 574 74.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 51 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 64 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 265 34.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 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 3 3 0 0 0 2 3 3 4 2 3 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 3 1 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 0 2 0 4 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 5 A Q 0 0 191 0, 0.0 630,-0.1 0, 0.0 631,-0.0 0.000 360.0 360.0 360.0 174.9 25.2 41.2 77.5 2 6 A L - 0 0 17 1,-0.1 579,-0.1 579,-0.0 578,-0.0 -0.809 360.0 -91.8-130.0 152.4 28.6 43.0 77.0 3 7 A P >> - 0 0 24 0, 0.0 4,-2.5 0, 0.0 3,-1.8 -0.283 47.9-107.5 -63.2 151.4 30.6 46.2 77.7 4 8 A D H 3> S+ 0 0 115 1,-0.3 4,-3.1 2,-0.2 5,-0.4 0.781 111.3 64.6 -56.8 -40.7 30.4 48.9 75.0 5 9 A F H 34 S+ 0 0 48 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.684 119.0 26.9 -63.0 -18.3 33.8 48.7 73.5 6 10 A I H <> S+ 0 0 0 -3,-1.8 4,-2.2 2,-0.1 3,-0.3 0.782 120.8 53.7-100.4 -51.2 33.0 45.1 72.4 7 11 A Q H X S+ 0 0 13 -4,-2.5 4,-2.8 1,-0.2 5,-0.3 0.889 103.5 57.1 -51.6 -47.3 29.2 45.4 72.0 8 12 A N H X S+ 0 0 101 -4,-3.1 4,-2.2 1,-0.2 -1,-0.2 0.929 109.7 45.5 -50.7 -49.4 29.4 48.5 69.8 9 13 A K H > S+ 0 0 36 -5,-0.4 4,-2.7 -3,-0.3 -1,-0.2 0.909 113.3 50.3 -58.4 -44.3 31.5 46.5 67.3 10 14 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.816 110.7 48.2 -67.8 -33.7 29.2 43.5 67.6 11 15 A D H X S+ 0 0 63 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.944 113.4 47.6 -68.0 -49.7 26.0 45.6 66.9 12 16 A H H X S+ 0 0 117 -4,-2.2 4,-2.9 -5,-0.3 5,-0.2 0.934 112.9 49.1 -57.1 -48.6 27.6 47.3 63.9 13 17 A Y H X S+ 0 0 23 -4,-2.7 4,-1.6 2,-0.2 5,-0.5 0.972 111.9 46.8 -55.3 -58.8 28.8 44.0 62.5 14 18 A I H X>S+ 0 0 17 -4,-2.1 4,-2.4 1,-0.2 5,-2.2 0.899 115.2 48.3 -50.9 -45.4 25.4 42.3 62.9 15 19 A E H <>S+ 0 0 113 -4,-2.8 5,-0.7 1,-0.2 -1,-0.2 0.906 118.3 37.4 -63.2 -46.2 23.7 45.3 61.3 16 20 A N H <5S+ 0 0 62 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.492 129.5 29.5 -88.8 -1.3 26.1 45.6 58.3 17 21 A Y H <5S+ 0 0 48 -4,-1.6 10,-0.4 -3,-0.4 -3,-0.2 0.617 131.4 20.8-131.3 -26.2 26.6 41.9 57.6 18 22 A F T ><5S+ 0 0 7 -4,-2.4 3,-2.0 -5,-0.5 6,-0.3 0.786 120.0 48.9-104.1 -59.5 23.5 40.0 58.7 19 23 A D T 3 - 0 0 11 -2,-0.1 3,-1.6 1,-0.1 -1,-0.2 -0.416 51.8-105.6 -66.2 152.5 25.4 36.3 56.4 27 31 A L T 3 S+ 0 0 3 -10,-0.4 -1,-0.1 1,-0.3 313,-0.1 0.691 115.6 59.0 -57.5 -25.3 25.9 36.5 52.7 28 32 A V T 3 S+ 0 0 18 1,-0.1 2,-0.8 311,-0.1 312,-0.3 0.768 89.2 84.6 -79.1 -22.0 27.5 33.0 52.4 29 33 A L < + 0 0 11 -3,-1.6 -4,-0.2 310,-0.1 -6,-0.1 -0.711 54.4 158.8 -89.1 110.3 24.5 31.3 53.8 30 34 A G - 0 0 6 -2,-0.8 2,-0.1 1,-0.3 -1,-0.1 0.083 48.2 -51.5 -99.6-143.4 21.8 30.6 51.3 31 35 A K - 0 0 107 1,-0.1 -1,-0.3 -2,-0.0 2,-0.3 -0.443 67.2 -82.7 -90.6 167.6 18.9 28.0 51.5 32 36 A Q - 0 0 113 -2,-0.1 2,-0.1 -3,-0.1 -1,-0.1 -0.556 45.9-125.1 -73.9 132.0 19.3 24.3 52.2 33 37 A A - 0 0 39 -2,-0.3 -1,-0.1 1,-0.1 6,-0.0 -0.453 16.4-131.4 -75.0 146.8 20.2 22.1 49.3 34 38 A S - 0 0 60 -2,-0.1 3,-0.3 1,-0.1 -1,-0.1 -0.400 24.4-113.5 -80.6 167.8 18.2 19.1 48.2 35 39 A P S S+ 0 0 141 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.768 119.5 56.4 -69.2 -26.5 19.8 15.7 47.5 36 40 A D S S+ 0 0 96 2,-0.1 2,-0.0 0, 0.0 -3,-0.0 0.612 91.2 100.8 -77.4 -14.0 18.8 16.2 43.9 37 41 A D S S- 0 0 34 -3,-0.3 2,-0.7 1,-0.1 299,-0.2 -0.287 80.5-111.4 -76.4 157.4 20.7 19.5 43.7 38 42 A I E -a 336 0A 15 297,-2.6 299,-2.6 294,-0.1 2,-0.6 -0.799 33.4-162.5 -90.5 110.9 24.2 20.2 42.2 39 43 A I E +a 337 0A 70 -2,-0.7 3,-0.2 297,-0.2 299,-0.2 -0.860 20.2 168.2-102.6 117.4 26.6 21.0 45.0 40 44 A L + 0 0 1 297,-3.4 316,-2.7 -2,-0.6 299,-0.3 -0.231 48.3 98.9-120.5 45.7 29.8 22.7 44.0 41 45 A Q + 0 0 41 297,-0.2 2,-0.3 314,-0.2 -1,-0.1 0.523 55.1 94.9-110.1 -10.4 31.1 23.7 47.4 42 46 A S - 0 0 9 314,-0.3 416,-0.2 -3,-0.2 414,-0.1 -0.679 58.5-150.2 -97.5 137.9 33.6 21.1 48.4 43 47 A N S S+ 0 0 5 414,-3.4 2,-2.4 -2,-0.3 3,-0.2 0.493 70.1 110.5 -78.0 -1.8 37.4 21.2 47.9 44 48 A D > + 0 0 3 1,-0.2 3,-1.6 413,-0.2 189,-0.2 -0.451 45.4 174.5 -74.3 77.3 37.4 17.4 47.7 45 49 A Y T 3 S+ 0 0 0 -2,-2.4 314,-2.8 1,-0.3 315,-0.2 0.832 72.4 43.9 -57.8 -40.4 38.2 17.4 43.9 46 50 A L T 3 S- 0 0 0 312,-0.2 -1,-0.3 187,-0.2 312,-0.1 0.195 109.1-118.7 -94.9 19.3 38.6 13.6 43.4 47 51 A A < + 0 0 18 -3,-1.6 -2,-0.1 1,-0.1 186,-0.1 0.945 66.3 141.1 41.8 71.1 35.5 12.8 45.4 48 52 A L > + 0 0 1 185,-0.1 3,-2.3 2,-0.1 6,-0.1 0.487 32.6 100.9-114.1 -8.8 37.4 10.8 48.0 49 53 A A T 3 S+ 0 0 17 1,-0.3 405,-0.1 -5,-0.1 -1,-0.1 0.838 96.4 29.7 -49.3 -40.7 35.5 11.8 51.2 50 54 A N T 3 S+ 0 0 49 403,-0.1 -1,-0.3 402,-0.1 -2,-0.1 0.118 83.0 144.5-110.6 20.7 33.5 8.7 51.2 51 55 A H X> - 0 0 37 -3,-2.3 4,-2.3 1,-0.1 3,-0.6 -0.473 47.3-139.8 -68.0 121.5 36.0 6.3 49.6 52 56 A P H 3> S+ 0 0 93 0, 0.0 4,-2.6 0, 0.0 -1,-0.1 0.810 97.0 50.0 -54.9 -43.3 35.6 2.8 51.3 53 57 A L H 3> S+ 0 0 110 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.841 111.9 47.8 -65.9 -37.6 39.3 1.9 51.4 54 58 A I H <> S+ 0 0 16 -3,-0.6 4,-1.9 2,-0.2 -1,-0.2 0.922 113.3 47.8 -66.8 -47.2 40.3 5.3 53.0 55 59 A K H X S+ 0 0 22 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.939 112.6 50.2 -58.3 -48.4 37.5 5.0 55.6 56 60 A A H X S+ 0 0 48 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.884 109.1 50.3 -55.2 -47.3 38.5 1.4 56.3 57 61 A R H X S+ 0 0 66 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.836 113.6 45.1 -65.9 -36.4 42.2 2.3 56.8 58 62 A L H X S+ 0 0 7 -4,-1.9 4,-3.3 2,-0.2 5,-0.2 0.975 113.1 48.3 -70.8 -56.6 41.5 5.1 59.2 59 63 A A H X S+ 0 0 5 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.903 112.3 52.4 -47.1 -46.7 38.9 3.2 61.3 60 64 A K H >X S+ 0 0 120 -4,-2.4 3,-0.8 -5,-0.2 4,-0.8 0.968 113.8 39.8 -55.8 -58.5 41.4 0.4 61.4 61 65 A S H 3< S+ 0 0 9 -4,-2.1 3,-0.3 1,-0.3 -1,-0.2 0.788 111.8 59.4 -63.6 -30.5 44.3 2.5 62.7 62 66 A L H 3< S+ 0 0 3 -4,-3.3 -1,-0.3 1,-0.2 4,-0.2 0.859 105.3 49.5 -60.7 -37.7 41.8 4.3 64.9 63 67 A L H << S+ 0 0 86 -4,-1.8 -2,-0.2 -3,-0.8 -1,-0.2 0.573 94.4 92.2 -85.8 -10.6 41.0 1.0 66.6 64 68 A E S < S- 0 0 100 -4,-0.8 2,-1.4 -3,-0.3 203,-0.0 -0.013 101.1 -69.7 -67.7-177.5 44.7 0.0 67.3 65 69 A E - 0 0 141 1,-0.0 2,-0.5 0, 0.0 -1,-0.1 -0.641 54.2-156.2 -82.0 92.0 46.5 0.8 70.5 66 70 A Q - 0 0 29 -2,-1.4 2,-0.3 -4,-0.2 -4,-0.0 -0.580 8.7-139.4 -69.0 118.4 46.9 4.6 70.3 67 71 A Q - 0 0 152 -2,-0.5 2,-2.1 1,-0.1 -1,-0.0 -0.611 33.0-102.7 -72.9 142.6 49.8 5.7 72.4 68 72 A S + 0 0 40 -2,-0.3 2,-0.8 1,-0.1 363,-0.2 -0.415 55.7 161.5 -75.9 74.6 48.8 9.0 74.2 69 73 A L + 0 0 42 -2,-2.1 2,-1.1 360,-0.1 194,-0.2 -0.337 11.6 146.6 -96.7 54.3 50.7 11.5 72.0 70 74 A F + 0 0 9 -2,-0.8 360,-1.8 192,-0.1 2,-0.3 -0.761 42.4 78.8 -92.9 93.3 48.8 14.7 73.0 71 75 A M S S- 0 0 12 -2,-1.1 192,-2.3 358,-0.2 358,-0.1 -0.933 86.0 -47.2-174.3 177.5 51.5 17.4 72.8 72 76 A S B > -B 262 0B 19 -2,-0.3 3,-1.3 190,-0.3 4,-0.3 -0.324 45.8-120.0 -64.7 148.0 53.4 19.6 70.3 73 77 A A G > S+ 0 0 13 185,-0.7 3,-0.6 188,-0.6 186,-0.1 0.618 107.6 72.7 -62.0 -16.7 54.9 18.2 67.1 74 78 A S G > S+ 0 0 7 184,-0.6 3,-1.1 1,-0.2 -1,-0.2 0.814 89.4 57.5 -70.3 -32.5 58.3 19.4 68.3 75 79 A F G < S+ 0 0 28 -3,-1.3 3,-0.2 1,-0.3 -1,-0.2 0.629 105.9 52.4 -71.8 -13.6 58.5 16.6 71.0 76 80 A L G < S+ 0 0 22 -3,-0.6 -1,-0.3 -4,-0.3 -2,-0.1 -0.026 73.6 112.7-112.5 31.4 58.1 14.1 68.3 77 81 A Q < + 0 0 29 -3,-1.1 -1,-0.2 5,-0.1 2,-0.1 0.453 43.4 109.2 -88.8 0.1 61.0 15.3 66.0 78 82 A N S >> S- 0 0 15 -3,-0.2 3,-1.2 1,-0.1 4,-0.8 -0.453 82.6-111.6 -69.5 149.4 63.3 12.3 66.4 79 83 A D G >4 S+ 0 0 131 1,-0.3 3,-0.8 2,-0.2 -1,-0.1 0.857 118.6 52.1 -50.9 -44.1 63.6 10.0 63.3 80 84 A Y G 34 S+ 0 0 100 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.762 111.3 48.6 -64.8 -25.9 61.8 7.1 65.0 81 85 A D G <4 S+ 0 0 59 -3,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.555 89.8 98.8 -88.1 -10.6 58.9 9.5 65.8 82 86 A K S << S- 0 0 61 -4,-0.8 5,-0.1 -3,-0.8 -5,-0.1 -0.730 78.9-118.8 -89.9 116.4 58.8 10.9 62.3 83 87 A P >> - 0 0 46 0, 0.0 3,-1.4 0, 0.0 4,-0.8 -0.067 8.5-124.5 -64.1 145.0 55.9 9.3 60.3 84 88 A M H 3> S+ 0 0 113 1,-0.2 4,-2.0 2,-0.2 3,-0.4 0.815 104.9 72.3 -49.1 -36.6 56.4 7.3 57.1 85 89 A I H 3> S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.780 92.1 54.9 -56.8 -34.0 53.9 9.6 55.3 86 90 A E H <> S+ 0 0 14 -3,-1.4 4,-2.3 2,-0.2 -1,-0.2 0.917 108.3 47.5 -66.1 -45.7 56.4 12.5 55.2 87 91 A K H X S+ 0 0 161 -4,-0.8 4,-2.3 -3,-0.4 -2,-0.2 0.915 114.8 47.1 -61.2 -42.4 59.1 10.4 53.5 88 92 A R H X S+ 0 0 61 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.913 111.6 49.4 -67.6 -45.2 56.5 9.2 50.9 89 93 A L H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 6,-0.3 0.860 110.3 51.2 -63.0 -40.7 55.1 12.7 50.2 90 94 A A H X>S+ 0 0 7 -4,-2.3 4,-2.2 2,-0.2 5,-0.8 0.971 113.0 45.4 -56.8 -53.6 58.6 14.1 49.7 91 95 A K H <5S+ 0 0 163 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.887 110.7 57.5 -56.1 -39.4 59.3 11.3 47.3 92 96 A F H <5S+ 0 0 18 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.855 115.5 31.0 -62.7 -45.1 55.9 11.9 45.7 93 97 A T H <5S- 0 0 5 -4,-2.0 -1,-0.2 -3,-0.3 -2,-0.2 0.653 108.9-117.9 -90.9 -19.0 56.4 15.6 44.8 94 98 A G T <5 + 0 0 34 -4,-2.2 -3,-0.2 1,-0.3 -4,-0.1 0.439 69.2 134.7 93.8 2.2 60.1 15.2 44.2 95 99 A F < - 0 0 7 -5,-0.8 -1,-0.3 -6,-0.3 149,-0.2 -0.411 61.3-121.1 -78.8 160.2 61.0 17.6 47.0 96 100 A D S S+ 0 0 85 147,-0.7 2,-0.3 1,-0.2 148,-0.2 0.975 85.7 13.5 -66.1 -58.5 63.8 16.7 49.5 97 101 A E E -C 243 0C 78 146,-2.3 146,-2.7 148,-0.2 2,-0.4 -0.932 60.4-160.7-128.9 145.9 62.0 16.9 52.8 98 102 A C E -C 242 0C 7 -2,-0.3 2,-0.4 144,-0.2 144,-0.2 -0.979 3.7-165.6-127.5 138.9 58.3 17.0 54.0 99 103 A L E -C 241 0C 10 142,-2.8 142,-2.4 -2,-0.4 2,-0.1 -0.981 17.1-132.4-128.8 126.0 56.8 18.1 57.3 100 104 A L E +C 240 0C 23 -2,-0.4 2,-0.3 140,-0.2 140,-0.2 -0.421 26.6 179.3 -71.1 145.8 53.3 17.5 58.5 101 105 A S E -C 239 0C 14 138,-2.7 138,-2.1 -2,-0.1 3,-0.1 -0.879 41.8-105.6-138.8 171.7 51.2 20.2 60.0 102 106 A Q S S- 0 0 15 -2,-0.3 2,-0.3 136,-0.3 3,-0.1 0.624 95.4 -13.9 -76.3 -15.0 47.7 20.6 61.4 103 107 A S > - 0 0 11 135,-0.1 4,-2.4 1,-0.1 136,-0.4 -0.951 68.8 -97.7-177.0 161.9 46.4 22.4 58.3 104 108 A G H > S+ 0 0 6 134,-0.7 4,-2.7 -2,-0.3 5,-0.2 0.943 123.9 54.9 -56.3 -48.6 47.3 24.3 55.1 105 109 A W H > S+ 0 0 10 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.947 109.0 45.6 -46.5 -60.3 46.9 27.5 57.0 106 110 A N H > S+ 0 0 4 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.843 109.8 55.1 -56.2 -38.4 49.4 26.3 59.7 107 111 A A H X S+ 0 0 0 -4,-2.4 4,-3.2 2,-0.2 5,-0.3 0.975 113.5 41.7 -57.0 -53.8 51.9 25.1 57.1 108 112 A N H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.929 117.1 45.9 -58.5 -51.6 51.9 28.6 55.5 109 113 A V H X S+ 0 0 4 -4,-3.0 4,-1.6 -5,-0.2 -1,-0.2 0.905 117.0 47.3 -58.4 -43.3 51.9 30.5 58.8 110 114 A G H X S+ 0 0 1 -4,-2.8 4,-1.8 -5,-0.3 -2,-0.2 0.954 111.8 46.2 -65.1 -54.9 54.7 28.2 60.1 111 115 A L H X S+ 0 0 0 -4,-3.2 4,-2.1 1,-0.2 3,-0.4 0.941 113.6 50.3 -54.2 -48.5 57.0 28.3 57.1 112 116 A L H X S+ 0 0 0 -4,-2.3 4,-1.3 -5,-0.3 -1,-0.2 0.824 108.8 52.3 -63.7 -31.2 56.7 32.0 56.8 113 117 A Q H < S+ 0 0 35 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.863 110.3 49.6 -68.0 -33.8 57.5 32.5 60.5 114 118 A T H < S+ 0 0 0 -4,-1.8 -2,-0.2 -3,-0.4 -1,-0.2 0.907 118.2 34.1 -74.7 -42.8 60.6 30.3 60.1 115 119 A I H < S+ 0 0 0 -4,-2.1 2,-0.3 -5,-0.1 -1,-0.2 0.625 106.4 81.2 -93.0 -14.9 62.2 32.0 57.1 116 120 A C < - 0 0 5 -4,-1.3 3,-0.0 -5,-0.3 25,-0.0 -0.644 47.9-175.4 -96.4 150.1 61.1 35.6 57.7 117 121 A Q > - 0 0 85 -2,-0.3 3,-1.7 1,-0.1 22,-0.1 -0.844 53.6 -66.7-125.2 165.8 62.4 38.4 60.0 118 122 A P T 3 S+ 0 0 88 0, 0.0 23,-0.3 0, 0.0 22,-0.1 -0.269 123.4 14.6 -55.8 141.5 60.8 41.8 60.4 119 123 A N T 3 S+ 0 0 121 21,-2.7 2,-0.2 1,-0.2 22,-0.2 0.680 85.4 155.0 64.6 21.4 60.9 43.9 57.2 120 124 A T < - 0 0 13 -3,-1.7 22,-3.3 19,-0.2 2,-0.6 -0.564 54.1-104.9 -68.1 140.6 61.8 40.9 55.0 121 125 A N E -d 142 0C 28 42,-0.4 44,-3.4 -2,-0.2 2,-0.6 -0.602 39.5-174.7 -73.2 116.6 60.7 41.5 51.5 122 126 A V E -de 143 165C 0 20,-2.9 22,-2.8 -2,-0.6 2,-1.0 -0.900 7.4-165.4-114.8 105.4 57.6 39.4 50.7 123 127 A Y E +de 144 166C 0 42,-2.8 44,-2.9 -2,-0.6 2,-0.4 -0.758 21.4 175.5 -91.0 99.7 56.5 39.7 47.1 124 128 A I E -de 145 167C 1 -2,-1.0 22,-2.3 20,-0.7 44,-0.2 -0.906 33.8-112.9-119.2 129.1 53.0 38.2 47.1 125 129 A D E > -d 146 0C 1 42,-1.8 3,-2.4 -2,-0.4 22,-0.2 -0.324 30.6-120.0 -55.0 132.7 50.4 38.0 44.3 126 130 A F T 3 S+ 0 0 94 20,-3.2 -1,-0.1 1,-0.3 21,-0.1 0.869 113.3 41.4 -33.5 -53.5 47.4 40.2 44.9 127 131 A F T 3 S+ 0 0 74 19,-0.2 47,-0.3 42,-0.1 -1,-0.3 0.176 84.3 129.5 -94.4 18.0 45.1 37.1 44.9 128 132 A A S < S- 0 0 6 -3,-2.4 5,-0.1 1,-0.1 44,-0.0 -0.359 71.0 -75.9 -70.9 158.6 47.3 34.7 46.9 129 133 A H >> - 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0 0 4 -4,-2.0 -497,-0.0 -5,-0.2 24,-0.0 -0.572 50.1-169.7 -90.0 151.1 39.1 43.4 69.6 504 121 B Q > - 0 0 84 -2,-0.2 3,-1.2 23,-0.0 22,-0.1 -0.840 52.5 -75.0-117.3 161.4 39.3 46.7 67.7 505 122 B P T 3 S+ 0 0 85 0, 0.0 23,-0.2 0, 0.0 22,-0.1 -0.356 123.9 19.6 -55.6 138.8 42.8 48.2 67.1 506 123 B N T 3 S+ 0 0 118 21,-2.0 2,-0.5 1,-0.3 22,-0.2 0.834 84.8 151.1 64.3 33.6 43.9 49.8 70.5 507 124 B T < - 0 0 13 -3,-1.2 22,-1.5 19,-0.2 -1,-0.3 -0.878 52.2-114.3 -89.9 128.1 41.5 47.7 72.6 508 125 B N E -pq 529 551I 22 -2,-0.5 44,-2.8 42,-0.5 2,-0.5 -0.437 32.1-171.6 -63.7 128.2 43.1 47.2 76.0 509 126 B V E -pq 530 552I 0 20,-3.0 22,-3.2 42,-0.2 2,-0.8 -0.909 7.4-161.2-124.8 103.4 43.9 43.6 76.7 510 127 B Y E +pq 531 553I 0 42,-2.2 44,-3.2 -2,-0.5 2,-0.4 -0.760 24.1 177.6 -88.1 112.5 45.0 43.0 80.3 511 128 B I E -pq 532 554I 1 20,-1.5 22,-2.6 -2,-0.8 2,-0.2 -0.924 32.5-114.0-126.9 140.5 46.8 39.7 80.1 512 129 B D E > -p 533 0I 0 42,-1.6 3,-1.8 -2,-0.4 22,-0.2 -0.514 26.6-126.9 -69.4 135.7 48.7 37.6 82.7 513 130 B F T 3 S+ 0 0 107 20,-2.3 -1,-0.1 1,-0.3 21,-0.1 0.890 112.4 45.8 -44.9 -45.6 52.4 37.3 82.0 514 131 B F T 3 S+ 0 0 77 42,-0.1 46,-0.3 219,-0.0 -1,-0.3 0.480 83.9 126.8 -87.0 0.1 52.1 33.5 82.1 515 132 B A S < S- 0 0 6 -3,-1.8 5,-0.1 39,-0.2 40,-0.0 -0.186 74.6 -81.7 -52.3 148.6 48.9 33.4 79.9 516 133 B H >> - 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