==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 09-JUN-06 2DRJ . COMPND 2 MOLECULE: ALPHA-2,3/8-SIALYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CAMPYLOBACTER JEJUNI; . AUTHOR C.P.C.CHIU,N.C.J.STRYNADKA . 233 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12021.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 13.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 0 0.0 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 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 27.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 1 1 1 0 0 0 1 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 1 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 . 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 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 K 0 0 128 0, 0.0 144,-0.9 0, 0.0 145,-0.6 0.000 360.0 360.0 360.0-174.5 -10.4 -27.9 17.8 2 3 A K E -a 146 0A 58 21,-0.4 23,-2.5 142,-0.1 2,-0.4 -0.735 360.0-155.0 -97.1 151.6 -10.1 -30.9 15.4 3 4 A V E -ab 147 25A 0 143,-1.9 145,-3.0 -2,-0.3 2,-0.5 -0.997 11.4-153.8-130.7 137.1 -10.6 -30.6 11.7 4 5 A I E -ab 148 26A 0 21,-2.6 23,-2.5 -2,-0.4 2,-0.5 -0.945 18.2-162.5 -98.2 126.1 -11.6 -33.2 9.1 5 6 A I E -ab 149 27A 0 143,-2.3 145,-1.4 -2,-0.5 2,-0.5 -0.956 8.6-162.5-109.3 125.9 -10.2 -32.2 5.7 6 7 A A E -a 150 0A 0 21,-2.5 23,-0.4 -2,-0.5 145,-0.2 -0.958 19.8-174.9-116.5 126.8 -11.8 -33.8 2.7 7 8 A G - 0 0 8 143,-2.4 145,-0.2 -2,-0.5 20,-0.0 -0.269 40.3-116.4 -78.4-172.3 -10.8 -34.2 -0.8 8 9 A N + 0 0 63 143,-0.2 144,-0.2 -2,-0.1 143,-0.1 -0.014 62.7 138.3-123.6 31.9 -13.5 -35.9 -2.9 9 10 A G S > S- 0 0 17 142,-2.4 3,-2.3 141,-0.1 4,-0.3 -0.213 76.1 -89.3 -65.7 167.7 -11.6 -39.1 -3.9 10 11 A P G > S+ 0 0 89 0, 0.0 3,-1.5 0, 0.0 4,-0.2 0.798 123.3 70.5 -51.0 -30.1 -13.6 -42.3 -3.8 11 12 A S G > S+ 0 0 4 1,-0.3 3,-1.8 2,-0.2 183,-0.1 0.649 74.4 82.4 -69.2 -13.2 -12.5 -42.8 -0.2 12 13 A L G X S+ 0 0 8 -3,-2.3 3,-0.7 1,-0.3 -1,-0.3 0.933 96.2 45.8 -52.4 -43.3 -14.8 -40.0 0.9 13 14 A K G < S+ 0 0 102 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.553 107.6 62.2 -66.8 -12.1 -17.5 -42.8 0.7 14 15 A E G < + 0 0 97 -3,-1.8 180,-0.4 -4,-0.2 -1,-0.2 -0.079 67.7 142.3-117.2 31.4 -15.2 -45.2 2.7 15 16 A I < - 0 0 14 -3,-0.7 2,-0.8 177,-0.1 177,-0.2 -0.479 50.6-135.0 -69.4 140.2 -14.7 -43.4 6.0 16 17 A D > - 0 0 47 175,-2.0 3,-1.4 -2,-0.1 -1,-0.1 -0.907 20.7-168.4 -91.8 101.8 -14.6 -45.6 9.0 17 18 A Y G > S+ 0 0 36 -2,-0.8 3,-1.3 1,-0.3 -1,-0.1 0.602 77.7 75.0 -76.1 -14.1 -16.9 -43.5 11.3 18 19 A S G 3 S+ 0 0 23 1,-0.2 189,-2.3 190,-0.2 191,-2.1 0.811 99.6 50.3 -61.4 -27.5 -16.1 -45.5 14.4 19 20 A R G < S+ 0 0 48 -3,-1.4 -1,-0.2 187,-0.2 -2,-0.2 0.387 81.4 124.5 -86.8 -1.1 -12.8 -43.4 14.1 20 21 A L < - 0 0 0 -3,-1.3 190,-0.1 189,-0.2 189,-0.1 -0.534 64.5-134.5 -70.7 117.1 -14.6 -40.0 13.7 21 22 A P - 0 0 16 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.647 25.0-146.5 -40.2 -31.4 -13.4 -37.5 16.4 22 23 A N S S+ 0 0 88 187,-0.0 2,-0.4 188,-0.0 -2,-0.1 0.055 82.9 60.7 75.6 -25.3 -17.1 -36.4 17.1 23 24 A D S S+ 0 0 110 -2,-0.5 -21,-0.4 2,-0.0 2,-0.3 -0.948 81.6 129.8-116.9 117.8 -16.3 -32.8 17.9 24 25 A F - 0 0 35 -2,-0.4 2,-0.3 -23,-0.1 -21,-0.2 -0.982 54.3-126.8-157.8 156.3 -14.8 -31.4 14.7 25 26 A D E -b 3 0A 29 -23,-2.5 -21,-2.6 -2,-0.3 2,-0.4 -0.747 32.7-135.4 -99.9 153.6 -14.8 -28.6 12.1 26 27 A V E -b 4 0A 6 -2,-0.3 19,-3.7 -23,-0.2 20,-1.7 -0.972 13.1-163.8-120.2 133.4 -15.1 -29.7 8.4 27 28 A F E +bc 5 46A 0 -23,-2.5 -21,-2.5 -2,-0.4 2,-0.3 -0.976 16.4 177.3-110.0 124.2 -13.0 -28.4 5.3 28 29 A R E - c 0 47A 0 18,-2.1 20,-1.6 -2,-0.5 2,-0.3 -0.815 7.0-160.4-120.4 164.8 -14.4 -29.2 1.9 29 30 A C E > - c 0 48A 5 -23,-0.4 3,-1.1 -2,-0.3 20,-0.2 -0.962 40.6 -26.0-145.1 160.5 -13.3 -28.2 -1.6 30 31 A N T 3 S+ 0 0 25 18,-2.2 2,-0.6 -2,-0.3 3,-0.4 -0.016 123.5 3.2 48.3-125.0 -14.2 -27.8 -5.2 31 32 A Q T > S+ 0 0 44 1,-0.2 3,-1.5 2,-0.1 -1,-0.3 -0.136 83.3 133.5 -88.8 43.5 -17.1 -30.0 -6.3 32 33 A F G X + 0 0 1 -3,-1.1 3,-1.8 -2,-0.6 -1,-0.2 0.744 61.1 69.4 -59.5 -30.9 -17.7 -31.5 -2.9 33 34 A Y G 3 S+ 0 0 0 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.475 80.0 78.4 -73.8 -4.8 -21.5 -30.9 -3.3 34 35 A F G < + 0 0 35 -3,-1.5 -1,-0.3 187,-0.1 -2,-0.2 0.653 65.8 120.5 -66.8 -18.1 -21.6 -33.6 -5.9 35 36 A E < - 0 0 9 -3,-1.8 3,-0.1 -4,-0.2 -27,-0.0 -0.204 64.7-142.3 -52.1 140.3 -21.5 -36.0 -3.0 36 37 A D S S+ 0 0 64 1,-0.1 180,-1.5 179,-0.0 2,-0.3 0.539 83.3 22.2 -82.9 -5.7 -24.6 -38.3 -3.2 37 38 A K B S-H 215 0B 73 178,-0.2 2,-2.0 4,-0.0 178,-0.2 -0.964 93.7 -95.1-152.4 160.6 -24.9 -38.2 0.6 38 39 A Y > + 0 0 11 176,-2.9 3,-1.5 -2,-0.3 176,-0.4 -0.413 47.6 168.9 -79.6 67.4 -23.8 -36.0 3.5 39 40 A Y T 3 S+ 0 0 13 -2,-2.0 -1,-0.2 1,-0.3 3,-0.1 0.669 84.8 20.6 -55.7 -20.5 -20.6 -38.1 4.3 40 41 A L T 3 S- 0 0 4 1,-0.4 -1,-0.3 -3,-0.2 3,-0.2 0.199 119.9-101.8-130.7 14.9 -19.4 -35.3 6.6 41 42 A G < - 0 0 19 -3,-1.5 -1,-0.4 1,-0.1 -2,-0.1 -0.242 37.3 -80.1 80.7-179.9 -22.7 -33.5 7.3 42 43 A K S S+ 0 0 82 -4,-0.1 29,-2.5 28,-0.1 2,-0.5 0.614 101.6 86.1 -92.7 -22.0 -24.1 -30.2 5.9 43 44 A K E - d 0 71A 144 27,-0.2 2,-0.3 -3,-0.2 29,-0.2 -0.792 55.9-174.7 -98.2 121.5 -22.1 -27.8 8.1 44 45 A C E - d 0 72A 11 27,-2.2 29,-1.2 -2,-0.5 -17,-0.2 -0.850 24.9-154.5-112.5 144.1 -18.6 -26.9 6.9 45 46 A K E S- 0 0 37 -19,-3.7 29,-2.1 1,-0.4 2,-0.3 0.862 87.1 -2.2 -79.2 -38.8 -16.1 -24.8 8.7 46 47 A A E -cd 27 74A 0 -20,-1.7 -18,-2.1 27,-0.2 -1,-0.4 -0.989 58.2-158.1-150.1 142.3 -14.5 -23.8 5.4 47 48 A V E -cd 28 75A 1 27,-1.6 29,-3.5 -2,-0.3 2,-0.4 -0.938 18.7-153.8-117.7 144.9 -15.0 -24.5 1.7 48 49 A F E -cd 29 76A 0 -20,-1.6 -18,-2.2 -2,-0.3 2,-0.4 -0.964 10.2-171.7-126.4 131.1 -12.0 -23.9 -0.7 49 50 A Y E - d 0 77A 0 27,-2.3 29,-3.0 -2,-0.4 5,-0.1 -0.986 28.1-110.5-130.8 144.9 -12.2 -23.2 -4.4 50 51 A N > - 0 0 63 -2,-0.4 3,-1.3 27,-0.2 4,-0.4 -0.383 30.8-121.8 -67.2 140.7 -9.6 -22.9 -7.2 51 52 A P G > S+ 0 0 41 0, 0.0 3,-0.9 0, 0.0 4,-0.4 0.807 106.6 63.3 -54.0 -30.6 -9.2 -19.4 -8.4 52 53 A S G 3 S+ 0 0 101 1,-0.3 3,-0.0 2,-0.1 34,-0.0 0.720 117.0 27.2 -75.9 -17.8 -10.0 -20.3 -12.0 53 54 A L G <> S+ 0 0 24 -3,-1.3 4,-2.6 2,-0.1 3,-0.4 0.217 87.9 111.7-118.2 15.6 -13.6 -21.3 -11.1 54 55 A F H <> S+ 0 0 7 -3,-0.9 4,-2.5 -4,-0.4 5,-0.2 0.886 74.5 55.3 -59.2 -38.3 -14.0 -19.1 -8.1 55 56 A F H > S+ 0 0 33 -4,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.894 115.2 38.5 -61.0 -40.6 -16.6 -16.8 -9.8 56 57 A E H > S+ 0 0 15 -3,-0.4 4,-2.1 2,-0.2 168,-0.4 0.844 116.0 52.2 -83.8 -32.7 -18.9 -19.8 -10.6 57 58 A Q H X S+ 0 0 1 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.877 109.2 49.4 -70.8 -35.5 -18.3 -21.6 -7.3 58 59 A Y H X S+ 0 0 34 -4,-2.5 4,-2.1 -5,-0.3 -1,-0.2 0.927 111.6 48.1 -66.1 -50.5 -19.2 -18.6 -5.3 59 60 A Y H X S+ 0 0 112 -4,-1.4 4,-1.4 -5,-0.2 -2,-0.2 0.890 115.2 47.2 -50.7 -45.3 -22.4 -18.1 -7.3 60 61 A T H X S+ 0 0 0 -4,-2.1 4,-2.3 164,-0.2 -2,-0.2 0.910 109.5 52.8 -69.6 -43.0 -23.1 -21.9 -6.7 61 62 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.896 104.4 54.7 -57.3 -45.3 -22.3 -21.8 -3.0 62 63 A K H X S+ 0 0 83 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.895 109.9 48.6 -58.6 -39.2 -24.7 -18.9 -2.4 63 64 A H H X S+ 0 0 67 -4,-1.4 4,-1.8 2,-0.2 -2,-0.2 0.867 111.2 49.6 -63.0 -42.6 -27.4 -21.1 -4.1 64 65 A L H <>S+ 0 0 0 -4,-2.3 5,-2.5 2,-0.2 6,-1.0 0.869 113.1 47.9 -60.2 -41.2 -26.4 -24.1 -1.8 65 66 A I H ><5S+ 0 0 63 -4,-2.8 3,-1.4 3,-0.2 -2,-0.2 0.971 116.3 40.8 -68.5 -50.1 -26.6 -21.9 1.2 66 67 A Q H 3<5S+ 0 0 136 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.763 114.0 52.6 -69.2 -25.0 -29.9 -20.4 0.3 67 68 A N T 3<5S- 0 0 72 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.385 113.3-125.6 -89.1 1.6 -31.3 -23.8 -0.8 68 69 A Q T < 5S+ 0 0 154 -3,-1.4 -3,-0.2 2,-0.2 -2,-0.1 0.736 73.4 127.9 56.1 30.9 -30.1 -25.0 2.6 69 70 A E S > - 0 0 37 1,-0.1 3,-2.0 4,-0.0 4,-1.5 -0.921 56.5-144.7-140.3 117.6 1.9 -16.1 -8.6 83 84 A A T 34 S+ 0 0 85 -2,-0.3 5,-0.1 1,-0.3 -1,-0.1 0.807 100.9 54.0 -45.3 -40.8 1.1 -14.7 -12.0 84 85 A H T 34 S+ 0 0 115 1,-0.2 -1,-0.3 3,-0.1 3,-0.1 0.658 114.4 43.1 -74.9 -10.4 1.5 -18.0 -13.8 85 86 A L T <4 S+ 0 0 52 -3,-2.0 2,-0.3 1,-0.3 -2,-0.2 0.672 123.5 4.7-105.5 -23.6 -1.0 -19.6 -11.4 86 87 A E S < S- 0 0 17 -4,-1.5 2,-0.6 -35,-0.1 -1,-0.3 -0.991 79.9 -87.8-161.2 162.2 -3.7 -17.0 -11.1 87 88 A N > - 0 0 71 -2,-0.3 4,-1.3 1,-0.2 3,-0.2 -0.660 33.0-160.0 -82.8 115.8 -5.0 -13.7 -12.4 88 89 A E H > S+ 0 0 60 -2,-0.6 4,-2.4 1,-0.2 -1,-0.2 0.802 87.1 59.0 -69.7 -33.2 -3.4 -11.0 -10.3 89 90 A N H > S+ 0 0 102 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.899 107.6 50.8 -57.8 -41.0 -5.9 -8.2 -11.0 90 91 A Y H 4 S+ 0 0 89 -3,-0.2 4,-0.3 1,-0.2 -2,-0.2 0.858 109.2 49.6 -65.2 -39.3 -8.6 -10.5 -9.6 91 92 A V H >< S+ 0 0 20 -4,-1.3 3,-1.0 1,-0.2 4,-0.4 0.937 107.5 55.0 -62.8 -47.0 -6.6 -11.2 -6.4 92 93 A K H 3< S+ 0 0 157 -4,-2.4 3,-0.2 1,-0.2 -2,-0.2 0.858 119.1 30.8 -54.8 -43.4 -6.0 -7.4 -5.8 93 94 A T T >X S+ 0 0 49 -4,-1.4 3,-2.0 1,-0.2 4,-1.2 0.280 88.0 115.2-100.9 9.3 -9.7 -6.4 -5.8 94 95 A F H X> S+ 0 0 9 -3,-1.0 4,-2.3 -4,-0.3 3,-0.9 0.866 71.1 53.4 -50.2 -50.5 -10.9 -9.8 -4.4 95 96 A Y H 34 S+ 0 0 81 -4,-0.4 -1,-0.3 1,-0.3 6,-0.1 0.659 108.2 51.9 -69.7 -11.4 -12.3 -8.5 -1.1 96 97 A D H <4 S+ 0 0 136 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.724 114.5 40.0 -92.2 -25.8 -14.4 -6.0 -2.9 97 98 A Y H << S+ 0 0 128 -4,-1.2 -2,-0.2 -3,-0.9 -3,-0.1 0.747 133.4 24.7 -86.0 -31.1 -16.1 -8.5 -5.3 98 99 A F >< + 0 0 13 -4,-2.3 3,-2.2 -5,-0.3 -1,-0.2 -0.601 69.2 170.4-135.7 67.6 -16.4 -11.1 -2.5 99 100 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.681 78.4 49.9 -66.3 -19.1 -16.5 -9.3 0.8 100 101 A D T 3 S+ 0 0 70 2,-0.0 -25,-0.4 -26,-0.0 2,-0.2 0.271 101.6 78.9 -95.0 9.1 -17.5 -12.4 2.8 101 102 A A < - 0 0 1 -3,-2.2 2,-0.4 -7,-0.1 -25,-0.2 -0.510 67.4-137.7-108.6 177.5 -14.8 -14.6 1.3 102 103 A H E -e 76 0A 59 -27,-2.5 -25,-2.9 -2,-0.2 2,-0.6 -0.989 16.9-121.7-135.9 146.3 -11.0 -15.0 2.0 103 104 A L E > -e 77 0A 10 -2,-0.4 3,-1.3 -27,-0.2 4,-0.3 -0.803 23.9-143.3 -79.9 126.0 -7.9 -15.4 -0.2 104 105 A G T >> S+ 0 0 0 -27,-4.0 4,-2.6 -2,-0.6 3,-1.7 0.799 94.8 71.2 -60.9 -26.3 -6.4 -18.6 1.1 105 106 A Y H 3> S+ 0 0 28 -28,-0.5 4,-2.5 1,-0.3 -1,-0.2 0.808 82.7 68.8 -63.8 -26.7 -3.0 -17.1 0.6 106 107 A D H <4 S+ 0 0 49 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.731 114.6 29.4 -58.4 -28.4 -3.5 -14.8 3.6 107 108 A F H X4 S+ 0 0 35 -3,-1.7 3,-0.8 -4,-0.3 4,-0.3 0.753 118.0 56.1 -96.9 -35.8 -3.3 -17.9 5.8 108 109 A F H >< S+ 0 0 0 -4,-2.6 3,-2.0 1,-0.3 7,-0.3 0.920 103.2 55.8 -64.8 -42.5 -1.0 -20.1 3.5 109 110 A K T 3< S+ 0 0 98 -4,-2.5 -1,-0.3 1,-0.3 -3,-0.1 0.649 90.1 74.6 -70.2 -16.7 1.7 -17.4 3.5 110 111 A Q T < S+ 0 0 122 -3,-0.8 2,-1.2 -5,-0.2 -1,-0.3 0.713 83.9 71.1 -62.6 -22.2 1.8 -17.5 7.4 111 112 A L <> + 0 0 10 -3,-2.0 4,-3.0 -4,-0.3 5,-0.3 -0.731 69.4 178.7 -93.2 82.4 3.6 -20.9 7.0 112 113 A K H > S+ 0 0 153 -2,-1.2 4,-2.6 1,-0.2 -1,-0.2 0.917 74.1 47.6 -58.3 -47.5 6.8 -19.4 5.8 113 114 A D H > S+ 0 0 80 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.852 115.8 44.2 -59.5 -40.4 8.8 -22.7 5.5 114 115 A F H > S+ 0 0 0 2,-0.2 4,-3.5 1,-0.2 5,-0.2 0.883 111.4 52.3 -73.6 -40.8 6.0 -24.5 3.7 115 116 A N H X S+ 0 0 21 -4,-3.0 4,-3.0 -7,-0.3 5,-0.2 0.935 112.2 47.5 -56.2 -45.0 5.3 -21.5 1.4 116 117 A A H X S+ 0 0 60 -4,-2.6 4,-2.5 -5,-0.3 -2,-0.2 0.924 114.0 48.4 -59.6 -43.7 9.1 -21.5 0.6 117 118 A Y H X S+ 0 0 50 -4,-2.1 4,-1.8 2,-0.2 5,-0.2 0.939 113.5 45.6 -60.8 -54.6 9.0 -25.3 0.0 118 119 A F H X S+ 0 0 6 -4,-3.5 4,-2.2 1,-0.2 5,-0.3 0.948 114.6 47.0 -55.7 -52.3 5.9 -25.1 -2.2 119 120 A K H X S+ 0 0 24 -4,-3.0 4,-3.1 -5,-0.2 5,-0.4 0.915 108.8 53.8 -60.4 -46.0 7.3 -22.2 -4.3 120 121 A F H X S+ 0 0 97 -4,-2.5 4,-1.8 1,-0.2 5,-0.4 0.919 114.5 40.5 -59.1 -42.2 10.7 -23.7 -4.8 121 122 A H H X S+ 0 0 45 -4,-1.8 6,-2.4 3,-0.2 4,-0.9 0.782 118.1 45.9 -80.2 -33.3 9.3 -27.0 -6.2 122 123 A E H X S+ 0 0 4 -4,-2.2 4,-1.0 4,-0.3 -2,-0.2 0.909 117.5 40.8 -69.8 -49.6 6.6 -25.5 -8.2 123 124 A I H < S+ 0 0 89 -4,-3.1 -2,-0.2 -5,-0.3 -3,-0.2 0.929 131.3 25.6 -66.7 -43.6 8.6 -22.7 -9.9 124 125 A Y H < S+ 0 0 163 -4,-1.8 -3,-0.2 -5,-0.4 -1,-0.1 0.773 137.7 24.0 -96.1 -29.1 11.7 -24.8 -10.5 125 126 A F H < S- 0 0 120 -4,-0.9 -3,-0.2 -5,-0.4 -2,-0.1 0.506 93.1-123.5-116.9 -4.6 10.4 -28.4 -10.7 126 127 A N < + 0 0 107 -4,-1.0 2,-0.5 1,-0.2 -4,-0.3 0.817 55.9 153.5 63.6 31.4 6.7 -28.0 -11.7 127 128 A Q - 0 0 71 -6,-2.4 2,-0.4 -9,-0.2 -1,-0.2 -0.853 21.3-172.9 -94.2 127.2 5.6 -29.9 -8.6 128 129 A R - 0 0 110 -2,-0.5 2,-0.2 -3,-0.1 45,-0.2 -0.891 14.8-137.6-123.1 141.8 2.1 -28.9 -7.6 129 130 A I - 0 0 21 -2,-0.4 2,-0.2 43,-0.1 43,-0.0 -0.570 22.0-118.2 -90.5 161.6 0.0 -29.9 -4.5 130 131 A T >> - 0 0 38 -2,-0.2 4,-1.9 1,-0.1 3,-1.3 -0.619 33.0 -98.6 -96.9 169.0 -3.7 -30.8 -4.5 131 132 A S H 3> S+ 0 0 20 1,-0.3 4,-3.4 -2,-0.2 5,-0.2 0.813 120.3 65.0 -54.0 -40.0 -6.4 -28.9 -2.6 132 133 A G H 3> S+ 0 0 3 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.858 107.3 40.4 -56.8 -36.6 -6.2 -31.4 0.2 133 134 A V H <> S+ 0 0 1 -3,-1.3 4,-2.7 2,-0.2 5,-0.2 0.914 113.2 53.6 -72.7 -44.3 -2.6 -30.3 1.1 134 135 A Y H X S+ 0 0 1 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.952 109.3 51.0 -56.5 -46.9 -3.4 -26.6 0.5 135 136 A M H X S+ 0 0 0 -4,-3.4 4,-2.6 2,-0.2 -1,-0.2 0.880 107.4 51.1 -57.1 -42.8 -6.3 -27.2 3.0 136 137 A C H X S+ 0 0 0 -4,-1.5 4,-3.2 2,-0.2 -1,-0.2 0.925 111.2 49.8 -61.6 -42.7 -3.9 -28.8 5.6 137 138 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.929 112.6 44.8 -57.4 -51.4 -1.6 -25.8 5.3 138 139 A V H X S+ 0 0 0 -4,-2.7 4,-1.6 -5,-0.2 -1,-0.2 0.936 113.3 53.0 -61.5 -39.6 -4.5 -23.3 5.8 139 140 A A H <>S+ 0 0 0 -4,-2.6 5,-1.9 1,-0.2 4,-0.4 0.942 109.3 48.1 -62.1 -47.8 -5.7 -25.5 8.7 140 141 A I H ><5S+ 0 0 15 -4,-3.2 3,-1.8 1,-0.2 -1,-0.2 0.938 110.6 50.8 -54.9 -46.6 -2.3 -25.4 10.4 141 142 A A H 3<5S+ 0 0 22 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.817 104.6 59.6 -62.6 -28.6 -2.1 -21.6 9.9 142 143 A L T 3<5S- 0 0 64 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.533 124.8-101.5 -77.7 -5.9 -5.6 -21.4 11.5 143 144 A G T < 5 + 0 0 41 -3,-1.8 -3,-0.2 -4,-0.4 2,-0.2 0.523 68.8 150.3 98.4 7.6 -4.3 -23.0 14.7 144 145 A Y < - 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0 0 15 -5,-0.6 2,-0.4 -6,-0.3 -1,-0.2 -0.701 55.1-112.0-112.4 176.8 0.6 -31.1 14.5 187 207 A K E -f 146 0A 90 -42,-3.0 -40,-2.5 -2,-0.3 2,-0.4 -0.929 21.6-154.1-116.2 132.4 -0.7 -34.6 14.1 188 208 A L E -f 147 0A 0 -2,-0.4 2,-0.3 -42,-0.2 14,-0.2 -0.891 12.6-169.6 -98.6 130.7 -2.1 -36.1 10.9 189 209 A Y E -f 148 0A 36 -42,-3.3 -40,-3.1 -2,-0.4 2,-0.5 -0.912 16.5-138.0-117.6 155.6 -4.7 -38.9 11.0 190 210 A C E -fg 149 203A 0 12,-1.9 14,-2.6 -2,-0.3 -40,-0.2 -0.949 15.5-178.9-110.3 121.8 -6.1 -41.1 8.2 191 211 A L + 0 0 0 -42,-2.5 -175,-2.0 -2,-0.5 -172,-0.2 0.465 68.8 70.4 -95.8 -7.3 -9.9 -41.8 8.4 192 212 A C > - 0 0 0 -43,-0.3 3,-1.7 -177,-0.2 6,-0.3 -0.836 57.1-175.9-119.3 90.8 -10.1 -44.1 5.4 193 213 A P T 3 S+ 0 0 42 0, 0.0 -1,-0.1 0, 0.0 -178,-0.1 0.753 85.1 53.3 -55.2 -27.4 -8.4 -47.5 6.1 194 214 A N T 3 S+ 0 0 135 -180,-0.4 2,-0.2 -183,-0.1 -179,-0.1 0.355 90.8 99.9 -94.2 5.0 -8.9 -48.7 2.5 195 215 A S S X S- 0 0 8 -3,-1.7 3,-1.5 -181,-0.1 4,-0.2 -0.600 80.7-124.8 -86.0 149.7 -7.2 -45.6 1.0 196 216 A L T >> S+ 0 0 88 -43,-0.3 3,-1.8 1,-0.3 4,-0.6 0.760 109.2 75.6 -60.0 -25.4 -3.6 -45.5 -0.3 197 217 A L H >> S+ 0 0 1 -45,-0.5 4,-2.6 1,-0.3 3,-1.1 0.831 84.4 65.1 -54.5 -31.0 -3.3 -42.6 2.1 198 218 A A H <4 S+ 0 0 30 -3,-1.5 -1,-0.3 -6,-0.3 -2,-0.2 0.638 87.4 66.0 -72.9 -15.8 -3.2 -45.3 4.8 199 219 A N H <4 S+ 0 0 119 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.794 119.5 25.4 -62.2 -28.9 0.2 -46.7 3.5 200 220 A F H << S+ 0 0 98 -3,-1.1 2,-0.4 -4,-0.6 -2,-0.2 0.754 114.0 63.1-111.0 -28.3 1.5 -43.3 4.6 201 221 A I S < S- 0 0 12 -4,-2.6 -1,-0.1 -52,-0.0 -11,-0.1 -0.898 79.6-111.2-117.3 132.1 -0.7 -41.8 7.4 202 222 A G - 0 0 40 -2,-0.4 -12,-1.9 -14,-0.2 -3,-0.1 -0.268 44.6-109.7 -55.4 127.4 -1.4 -43.1 10.9 203 223 A L B -g 190 0A 69 -14,-0.2 -12,-0.2 -5,-0.1 -1,-0.1 -0.259 28.4-106.5 -59.9 139.7 -5.0 -44.2 11.2 204 224 A A - 0 0 0 -14,-2.6 -1,-0.1 -55,-0.1 -184,-0.1 -0.488 51.5-105.6 -55.5 137.4 -7.4 -42.1 13.3 205 225 A P - 0 0 59 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.357 34.5 -97.6 -70.9 151.0 -7.8 -44.3 16.5 206 226 A N + 0 0 81 1,-0.1 -187,-0.2 2,-0.1 -188,-0.1 -0.557 45.6 164.2 -70.0 131.8 -11.1 -46.3 17.0 207 227 A L - 0 0 91 -189,-2.3 -188,-0.2 -2,-0.3 -1,-0.1 0.199 50.0-123.7-121.0 5.5 -13.5 -44.4 19.3 208 228 A N + 0 0 124 -190,-0.2 -189,-0.2 1,-0.2 -190,-0.2 0.788 54.9 166.3 45.3 32.9 -16.6 -46.5 18.4 209 229 A S - 0 0 12 -191,-2.1 2,-0.3 -192,-0.1 -1,-0.2 -0.320 27.3-140.4 -69.7 153.8 -18.2 -43.2 17.5 210 230 A N - 0 0 140 -3,-0.1 2,-0.3 -192,-0.1 -1,-0.1 -0.855 17.6-178.2-110.6 154.9 -21.4 -43.1 15.5 211 231 A F - 0 0 59 -2,-0.3 2,-0.6 2,-0.0 -194,-0.1 -0.942 24.3-129.9-149.1 134.1 -22.4 -40.7 12.7 212 232 A I - 0 0 148 -2,-0.3 2,-1.1 1,-0.1 -171,-0.1 -0.734 14.6-152.2 -84.3 120.0 -25.6 -40.4 10.7 213 233 A I - 0 0 51 -2,-0.6 2,-0.2 -173,-0.1 -174,-0.1 -0.760 14.9-154.1 -84.9 90.3 -25.1 -40.3 6.9 214 234 A Q - 0 0 91 -2,-1.1 -176,-2.9 -176,-0.4 -173,-0.1 -0.418 14.3-127.3 -62.1 131.8 -28.1 -38.4 5.7 215 235 A E B -H 37 0B 125 -178,-0.2 2,-0.5 -2,-0.2 -178,-0.2 -0.453 17.9-129.2 -80.9 156.5 -28.9 -39.2 2.0 216 236 A K - 0 0 11 -180,-1.5 2,-0.4 -2,-0.1 3,-0.1 -0.915 25.0-178.7-110.1 132.9 -29.3 -36.5 -0.5 217 237 A N - 0 0 134 -2,-0.5 -180,-0.0 1,-0.2 -181,-0.0 -0.993 67.0 -0.6-130.2 138.8 -32.3 -36.2 -2.8 218 238 A N S S+ 0 0 163 -2,-0.4 2,-0.2 1,-0.1 -1,-0.2 0.959 94.6 157.3 55.2 52.6 -33.1 -33.6 -5.5 219 239 A Y - 0 0 49 -3,-0.1 2,-0.6 -185,-0.1 -1,-0.1 -0.560 52.8 -90.1-109.4 169.4 -29.8 -31.9 -4.8 220 240 A T + 0 0 14 -2,-0.2 3,-0.0 1,-0.1 4,-0.0 -0.728 48.7 161.5 -80.2 116.3 -27.4 -29.6 -6.6 221 241 A K + 0 0 89 -2,-0.6 2,-0.3 2,-0.1 -1,-0.1 0.117 55.6 52.3-129.1 13.7 -24.9 -31.8 -8.4 222 242 A D S S- 0 0 20 -63,-0.1 2,-0.2 -189,-0.1 -64,-0.0 -0.975 88.8 -98.4-140.6 162.2 -23.4 -29.5 -11.1 223 243 A I - 0 0 0 -2,-0.3 2,-0.2 1,-0.1 -62,-0.1 -0.471 40.6-120.2 -75.4 140.2 -21.8 -26.1 -10.9 224 244 A L - 0 0 40 -168,-0.4 -164,-0.2 -2,-0.2 -165,-0.1 -0.554 16.8-136.1 -81.6 154.0 -24.1 -23.2 -11.8 225 245 A I - 0 0 62 -2,-0.2 3,-0.1 -166,-0.1 -169,-0.0 -0.927 16.6-135.3-116.8 115.8 -23.3 -20.8 -14.7 226 246 A P - 0 0 8 0, 0.0 5,-0.1 0, 0.0 -170,-0.0 -0.192 34.4 -89.0 -55.9 152.8 -23.8 -17.0 -14.1 227 247 A S > - 0 0 66 1,-0.1 4,-2.2 3,-0.1 5,-0.1 -0.212 35.5-113.0 -54.2 156.0 -25.5 -14.8 -16.8 228 248 A S H > S+ 0 0 107 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.820 120.9 57.0 -57.2 -40.3 -23.3 -13.3 -19.6 229 249 A E H > S+ 0 0 143 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.886 105.1 50.1 -64.3 -39.9 -24.0 -9.9 -18.1 230 250 A A H > S+ 0 0 28 2,-0.2 4,-2.2 1,-0.2 3,-0.3 0.971 111.6 48.6 -57.7 -54.6 -22.5 -11.2 -14.8 231 251 A Y H X S+ 0 0 73 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.837 108.0 55.9 -51.7 -39.6 -19.5 -12.5 -16.7 232 252 A G H < S+ 0 0 47 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.916 108.8 46.3 -62.8 -40.7 -19.2 -9.0 -18.4 233 253 A K H < S+ 0 0 152 -4,-1.8 -2,-0.2 -3,-0.3 -1,-0.2 0.954 113.6 48.2 -64.2 -47.9 -19.1 -7.3 -15.1 234 254 A F H < 0 0 37 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.746 360.0 360.0 -66.3 -28.4 -16.5 -9.7 -13.7 235 255 A S < 0 0 115 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.866 360.0 360.0 -74.0 360.0 -14.3 -9.4 -16.8