==== 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 BIOSYNTHETIC PROTEIN 08-SEP-09 3JR2 . COMPND 2 MOLECULE: HEXULOSE-6-PHOSPHATE SYNTHASE SGBH; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR B.NOCEK,N.MALTSEVA,J.STAM,W.ANDERSON,A.JOACHIMIAK,NIAID . 852 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34870.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 681 79.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 165 19.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 63 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 311 36.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.5 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 0 0 4 4 0 8 0 8 3 4 1 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 5 16 8 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 . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 4 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 T 0 0 179 0, 0.0 183,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-169.0 18.9 5.6 2.4 2 3 A K - 0 0 92 1,-0.1 208,-0.1 211,-0.1 207,-0.0 -0.307 360.0 -87.3 -76.7 157.5 16.1 6.4 -0.1 3 4 A P - 0 0 10 0, 0.0 183,-0.3 0, 0.0 2,-0.2 -0.298 44.0-141.2 -57.1 135.2 13.3 8.9 0.3 4 5 A X E -a 186 0A 47 181,-2.4 183,-2.4 -3,-0.1 2,-0.5 -0.532 17.0-107.8 -94.3 167.7 10.2 7.6 2.0 5 6 A I E -a 187 0A 2 181,-0.2 24,-2.5 -2,-0.2 25,-2.0 -0.879 35.8-172.0-101.1 125.2 6.6 8.3 1.2 6 7 A Q E -ab 188 30A 1 181,-2.7 183,-2.3 -2,-0.5 2,-0.5 -0.938 10.8-154.6-122.1 131.0 4.7 10.6 3.7 7 8 A I E -ab 189 31A 2 23,-2.3 25,-2.6 -2,-0.4 2,-0.7 -0.929 10.2-145.0-105.9 132.3 1.1 11.4 3.9 8 9 A A E - b 0 32A 15 181,-2.7 2,-0.9 -2,-0.5 25,-0.1 -0.841 9.5-152.0 -96.0 110.6 -0.1 14.6 5.5 9 10 A L E + b 0 33A 0 23,-2.6 25,-2.5 -2,-0.7 28,-0.5 -0.749 28.1 160.7 -83.3 108.2 -3.5 14.1 7.2 10 11 A D + 0 0 69 -2,-0.9 -1,-0.1 23,-0.1 23,-0.1 0.015 21.3 140.2-117.1 25.9 -5.2 17.5 7.2 11 12 A Q - 0 0 49 1,-0.1 29,-0.2 2,-0.1 23,-0.0 -0.310 55.7-131.5 -68.4 154.3 -8.7 16.3 7.8 12 13 A T S S+ 0 0 78 28,-0.1 2,-0.3 27,-0.1 -1,-0.1 0.344 87.1 42.5 -93.2 8.5 -10.8 18.5 10.1 13 14 A N S > S- 0 0 46 1,-0.1 4,-1.5 28,-0.0 5,-0.1 -0.990 75.7-128.2-151.0 154.6 -12.0 15.5 12.2 14 15 A L H > S+ 0 0 17 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.844 103.6 62.0 -74.0 -34.7 -10.5 12.4 13.6 15 16 A T H > S+ 0 0 112 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.944 109.2 43.3 -59.0 -44.4 -13.0 10.0 12.2 16 17 A D H > S+ 0 0 84 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.890 113.4 51.1 -68.7 -37.6 -12.0 11.0 8.6 17 18 A A H X S+ 0 0 0 -4,-1.5 4,-2.7 2,-0.2 -1,-0.2 0.899 109.4 50.7 -63.4 -43.2 -8.3 11.0 9.4 18 19 A V H X S+ 0 0 42 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.912 109.9 50.8 -62.7 -39.7 -8.5 7.5 10.9 19 20 A A H X S+ 0 0 48 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.930 113.2 45.0 -63.8 -46.4 -10.3 6.2 7.8 20 21 A V H X S+ 0 0 24 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.953 112.8 49.8 -61.4 -50.5 -7.7 7.7 5.5 21 22 A A H X S+ 0 0 0 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.901 111.4 50.1 -57.9 -43.1 -4.8 6.4 7.5 22 23 A S H < S+ 0 0 77 -4,-2.4 4,-0.4 1,-0.2 -1,-0.2 0.919 113.0 46.9 -62.7 -43.5 -6.4 3.0 7.6 23 24 A N H < S+ 0 0 118 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.855 121.2 34.9 -65.4 -38.2 -6.8 3.1 3.8 24 25 A V H >X S+ 0 0 0 -4,-2.7 3,-2.3 1,-0.1 4,-0.8 0.581 87.9 98.6 -94.3 -11.9 -3.3 4.3 3.0 25 26 A A G >< S+ 0 0 17 -4,-1.8 3,-0.7 1,-0.3 -1,-0.1 0.807 75.4 59.9 -49.7 -41.2 -1.2 2.5 5.7 26 27 A S G 34 S+ 0 0 103 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.631 117.2 31.3 -69.3 -11.1 0.0 -0.4 3.6 27 28 A Y G <4 S+ 0 0 21 -3,-2.3 2,-0.4 166,-0.1 -1,-0.2 0.377 102.8 78.9-131.1 8.5 1.8 1.9 1.1 28 29 A V << - 0 0 5 -4,-0.8 -22,-0.2 -3,-0.7 3,-0.1 -0.907 52.2-163.9-112.6 146.2 2.9 5.0 3.1 29 30 A D S S+ 0 0 59 -24,-2.5 28,-1.7 -2,-0.4 2,-0.4 0.748 77.9 38.5 -92.3 -35.0 6.0 5.0 5.3 30 31 A V E -bc 6 57A 0 -25,-2.0 -23,-2.3 26,-0.2 2,-0.5 -0.984 64.7-160.4-125.2 129.1 5.3 8.1 7.4 31 32 A I E -bc 7 58A 2 26,-2.7 28,-2.4 -2,-0.4 2,-0.5 -0.948 13.9-161.5-109.4 125.3 1.9 9.2 8.7 32 33 A E E -bc 8 59A 8 -25,-2.6 -23,-2.6 -2,-0.5 2,-1.0 -0.906 18.6-145.4-112.3 128.5 1.6 12.9 9.6 33 34 A V E -bc 9 60A 0 26,-3.4 28,-2.7 -2,-0.5 -23,-0.1 -0.825 35.5-142.8 -83.8 106.5 -0.9 14.6 11.8 34 35 A G > - 0 0 0 -25,-2.5 4,-2.7 -2,-1.0 5,-0.2 -0.216 22.0-103.1 -66.6 164.1 -1.1 17.9 10.0 35 36 A T H > S+ 0 0 11 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.873 121.3 55.6 -59.3 -35.7 -1.6 21.2 11.8 36 37 A I H > S+ 0 0 8 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.930 111.4 41.9 -62.3 -44.4 -5.3 21.3 10.8 37 38 A L H > S+ 0 0 0 -28,-0.5 4,-2.5 2,-0.2 5,-0.4 0.902 112.9 55.4 -71.1 -40.4 -6.0 17.9 12.3 38 39 A A H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.905 113.2 40.2 -60.1 -46.7 -3.8 18.8 15.4 39 40 A F H < S+ 0 0 2 -4,-2.6 217,-0.9 -5,-0.2 -1,-0.2 0.840 114.6 54.0 -70.4 -30.1 -5.9 21.9 16.1 40 41 A A H < S+ 0 0 15 -4,-2.0 216,-1.1 -5,-0.2 217,-0.4 0.950 131.9 7.6 -66.7 -45.1 -9.2 20.2 15.3 41 42 A E H >< S- 0 0 55 -4,-2.5 3,-0.6 214,-0.2 -3,-0.2 0.548 92.1-143.0-116.3 -15.5 -8.7 17.4 17.7 42 43 A G T >< - 0 0 0 -4,-2.0 3,-2.1 -5,-0.4 4,-0.4 -0.244 62.3 -28.0 74.5-164.8 -5.6 18.0 19.8 43 44 A X T 3> S+ 0 0 16 209,-1.2 4,-2.5 210,-0.6 3,-0.5 0.677 122.0 81.2 -64.0 -18.7 -3.1 15.4 20.9 44 45 A K H <> S+ 0 0 102 -3,-0.6 4,-2.5 209,-0.4 -1,-0.3 0.831 88.6 57.2 -50.4 -38.8 -5.9 12.8 20.9 45 46 A A H <> S+ 0 0 0 -3,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.911 107.6 46.2 -58.8 -45.1 -5.2 12.6 17.1 46 47 A V H > S+ 0 0 0 -3,-0.5 4,-2.7 -4,-0.4 -2,-0.2 0.947 115.0 45.8 -62.8 -51.7 -1.6 11.7 17.7 47 48 A S H X S+ 0 0 58 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.894 113.3 50.4 -58.8 -41.5 -2.4 9.1 20.4 48 49 A T H X S+ 0 0 35 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.938 113.4 42.9 -64.6 -48.1 -5.1 7.6 18.3 49 50 A L H X S+ 0 0 1 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.889 110.8 58.0 -70.1 -32.0 -3.0 7.2 15.1 50 51 A R H < S+ 0 0 52 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.919 110.3 42.8 -59.4 -46.0 -0.1 6.0 17.3 51 52 A H H < S+ 0 0 149 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.925 116.4 47.9 -67.4 -42.6 -2.2 3.1 18.6 52 53 A N H < S+ 0 0 64 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.785 123.9 28.8 -68.1 -34.3 -3.7 2.3 15.2 53 54 A H >< + 0 0 23 -4,-2.3 3,-1.5 -5,-0.1 -1,-0.2 -0.607 66.1 162.2-131.3 70.5 -0.3 2.3 13.3 54 55 A P T 3 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.715 74.1 52.1 -69.8 -21.1 2.4 1.3 15.7 55 56 A N T 3 S+ 0 0 157 2,-0.1 2,-0.3 0, 0.0 -5,-0.1 0.310 92.9 89.3 -99.8 7.2 5.0 0.4 13.0 56 57 A H S < S- 0 0 35 -3,-1.5 2,-0.4 -6,-0.2 -26,-0.2 -0.707 84.7-109.1 -96.8 156.8 4.8 3.7 11.1 57 58 A I E -c 30 0A 48 -28,-1.7 -26,-2.7 -2,-0.3 2,-0.4 -0.713 40.1-151.6 -75.1 134.8 6.9 6.8 11.6 58 59 A L E -c 31 0A 3 -2,-0.4 23,-2.8 21,-0.2 24,-1.8 -0.944 10.7-165.2-121.1 130.6 4.4 9.3 13.1 59 60 A V E -cd 32 82A 1 -28,-2.4 -26,-3.4 -2,-0.4 2,-0.6 -0.902 10.4-158.2-116.7 137.0 4.8 13.1 12.7 60 61 A C E -cd 33 83A 0 22,-2.3 24,-1.6 -2,-0.4 2,-1.3 -0.959 12.6-157.4-113.4 110.5 3.0 15.8 14.7 61 62 A D E + 0 0 6 -28,-2.7 -23,-0.2 -2,-0.6 22,-0.1 -0.648 35.5 145.7 -93.9 84.1 3.1 19.0 12.6 62 63 A X E - 0 0 6 -2,-1.3 3,-0.2 22,-0.4 -1,-0.2 0.601 48.5-141.2 -92.0 -13.3 2.6 21.8 15.1 63 64 A K E - 0 0 19 -3,-0.2 22,-0.3 1,-0.2 -2,-0.1 0.912 30.8-146.2 46.2 46.2 4.9 24.4 13.3 64 65 A T E + d 0 85A 1 20,-1.7 22,-2.1 1,-0.2 25,-0.3 -0.159 34.4 168.1 -45.5 121.7 5.9 25.3 16.9 65 66 A T - 0 0 6 1,-0.4 25,-0.6 -3,-0.2 2,-0.3 0.629 65.0 -7.8-112.2 -23.6 6.6 29.0 17.2 66 67 A D S S+ 0 0 55 23,-0.1 -1,-0.4 1,-0.1 5,-0.1 -0.936 111.3 52.1-162.1 174.5 6.8 29.4 21.0 67 68 A G > + 0 0 25 -2,-0.3 4,-2.4 -3,-0.1 5,-0.2 0.874 66.0 158.8 54.4 44.2 6.2 27.4 24.2 68 69 A G H > + 0 0 3 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.843 59.8 55.9 -70.3 -41.1 8.4 24.8 22.6 69 70 A A H > S+ 0 0 47 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.901 115.7 39.8 -56.7 -41.3 9.5 22.9 25.8 70 71 A I H > S+ 0 0 78 2,-0.2 4,-2.2 -3,-0.2 -2,-0.2 0.942 118.2 45.0 -77.0 -45.3 5.8 22.2 26.6 71 72 A L H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.919 113.2 50.6 -67.8 -42.4 4.5 21.5 23.1 72 73 A S H X S+ 0 0 0 -4,-2.8 4,-2.6 -5,-0.2 5,-0.3 0.942 111.4 48.5 -59.5 -46.9 7.4 19.2 22.2 73 74 A R H X S+ 0 0 77 -4,-1.5 4,-2.6 -5,-0.3 -1,-0.2 0.916 110.7 51.1 -59.3 -43.9 6.9 17.2 25.4 74 75 A X H X S+ 0 0 25 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.898 113.8 43.8 -59.4 -43.5 3.2 16.9 24.8 75 76 A A H X>S+ 0 0 0 -4,-2.4 5,-2.3 2,-0.2 4,-0.6 0.898 115.2 46.9 -74.3 -42.9 3.6 15.7 21.2 76 77 A F H ><5S+ 0 0 17 -4,-2.6 3,-1.0 -5,-0.2 -2,-0.2 0.910 112.7 50.1 -62.2 -41.9 6.4 13.3 22.0 77 78 A E H 3<5S+ 0 0 132 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.865 104.9 57.9 -66.5 -37.4 4.5 11.9 25.0 78 79 A A H 3<5S- 0 0 15 -4,-1.8 -1,-0.3 -5,-0.2 -28,-0.2 0.627 131.8 -91.1 -64.0 -20.3 1.4 11.4 22.8 79 80 A G T <<5S+ 0 0 16 -3,-1.0 -21,-0.2 -4,-0.6 -3,-0.2 0.313 73.0 149.3 127.2 -2.7 3.5 9.2 20.5 80 81 A A < - 0 0 7 -5,-2.3 -1,-0.3 1,-0.1 -21,-0.2 -0.290 28.9-166.1 -58.9 139.7 5.1 11.4 17.8 81 82 A D S S+ 0 0 60 -23,-2.8 26,-1.8 1,-0.3 2,-0.4 0.825 79.6 22.0 -82.9 -44.6 8.5 10.3 16.5 82 83 A W E -de 59 107A 18 -24,-1.8 -22,-2.3 24,-0.2 2,-0.3 -0.961 68.9-168.8-127.1 143.8 9.1 13.6 14.7 83 84 A I E -de 60 108A 0 24,-2.1 26,-2.4 -2,-0.4 2,-0.3 -0.942 19.1-123.0-131.3 157.6 7.7 17.1 15.4 84 85 A T E - e 0 109A 0 -24,-1.6 -20,-1.7 -2,-0.3 2,-0.4 -0.755 18.7-170.3-106.1 145.2 7.8 20.3 13.4 85 86 A V E -de 64 110A 0 24,-2.4 26,-2.8 -2,-0.3 -20,-0.2 -0.999 29.0-113.2-131.3 129.2 9.1 23.6 14.6 86 87 A S E > - e 0 111A 0 -22,-2.1 3,-2.0 -2,-0.4 26,-0.2 -0.393 14.7-131.4 -64.8 140.8 8.6 26.9 12.7 87 88 A A T 3 S+ 0 0 9 24,-2.4 -1,-0.1 1,-0.3 25,-0.1 0.690 108.1 63.8 -57.1 -23.6 11.7 28.5 11.3 88 89 A A T 3 S+ 0 0 7 23,-0.2 239,-0.7 239,-0.1 -1,-0.3 0.476 76.0 111.8 -84.2 -6.5 10.4 31.7 12.8 89 90 A A S < S- 0 0 6 -3,-2.0 -23,-0.1 -25,-0.3 -24,-0.1 -0.445 83.9 -99.2 -59.3 141.8 10.6 30.3 16.4 90 91 A H >> - 0 0 45 -25,-0.6 4,-2.3 1,-0.1 3,-1.2 -0.319 32.4-114.1 -56.6 143.5 13.3 32.1 18.4 91 92 A I H 3> S+ 0 0 72 1,-0.3 4,-2.6 2,-0.2 -1,-0.1 0.831 117.9 58.1 -54.0 -30.3 16.5 30.1 18.5 92 93 A A H 3> S+ 0 0 20 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.820 106.6 48.2 -67.9 -34.1 16.1 29.5 22.2 93 94 A T H <> S+ 0 0 4 -3,-1.2 4,-2.6 2,-0.2 -2,-0.2 0.905 110.4 51.0 -67.9 -45.9 12.7 27.9 21.5 94 95 A I H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.948 110.7 48.9 -56.8 -46.2 14.2 25.7 18.9 95 96 A A H X S+ 0 0 36 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.881 109.2 52.8 -60.5 -40.4 16.9 24.7 21.4 96 97 A A H X S+ 0 0 25 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.892 109.3 49.1 -63.9 -41.5 14.3 23.9 24.0 97 98 A C H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.906 111.3 49.9 -61.7 -44.0 12.5 21.7 21.5 98 99 A K H X S+ 0 0 33 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.871 106.6 54.5 -61.2 -40.2 15.7 19.9 20.7 99 100 A K H X S+ 0 0 162 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.913 111.9 45.1 -62.7 -41.1 16.5 19.4 24.4 100 101 A V H X S+ 0 0 7 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.932 111.0 52.6 -69.1 -43.9 13.2 17.7 24.8 101 102 A A H X>S+ 0 0 0 -4,-2.8 5,-2.8 2,-0.2 4,-0.6 0.900 110.5 47.9 -56.6 -46.2 13.6 15.6 21.7 102 103 A D H ><5S+ 0 0 95 -4,-2.6 3,-0.8 3,-0.2 -2,-0.2 0.928 112.0 50.8 -61.7 -45.9 17.0 14.4 22.9 103 104 A E H 3<5S+ 0 0 116 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.876 120.7 33.7 -54.5 -42.0 15.5 13.5 26.3 104 105 A L H 3<5S- 0 0 63 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.332 109.9-116.3-104.1 7.9 12.7 11.6 24.7 105 106 A N T <<5S+ 0 0 154 -3,-0.8 -3,-0.2 -4,-0.6 2,-0.2 0.868 73.4 124.8 54.0 40.4 14.6 10.2 21.7 106 107 A G < - 0 0 11 -5,-2.8 2,-0.3 -6,-0.2 -24,-0.2 -0.519 53.0-121.8-105.8-171.1 12.5 12.0 19.2 107 108 A E E -e 82 0A 72 -26,-1.8 -24,-2.1 -2,-0.2 2,-0.4 -0.980 7.8-135.4-138.0 149.4 13.5 14.4 16.4 108 109 A I E -e 83 0A 3 -2,-0.3 23,-0.4 -26,-0.2 2,-0.4 -0.823 13.1-164.4 -99.8 141.4 12.8 18.0 15.4 109 110 A Q E -e 84 0A 1 -26,-2.4 -24,-2.4 -2,-0.4 2,-0.6 -0.995 18.4-133.9-124.7 128.5 12.1 19.0 11.8 110 111 A I E -ef 85 132A 0 21,-2.3 23,-3.3 -2,-0.4 2,-0.7 -0.718 11.0-145.2 -84.8 120.5 12.3 22.7 10.9 111 112 A E E -ef 86 133A 3 -26,-2.8 -24,-2.4 -2,-0.6 2,-0.8 -0.745 21.4-134.5 -82.1 115.8 9.3 23.9 8.8 112 113 A I + 0 0 12 21,-2.3 23,-0.4 -2,-0.7 2,-0.3 -0.635 48.6 132.7 -88.1 107.7 10.8 26.5 6.5 113 114 A Y + 0 0 25 -2,-0.8 189,-0.1 21,-0.1 2,-0.1 -0.951 41.7 22.5-141.7 161.9 8.6 29.6 6.4 114 115 A G S S- 0 0 32 187,-0.8 2,-1.5 -2,-0.3 187,-0.1 -0.332 111.8 -27.3 81.1-160.8 9.1 33.4 6.6 115 116 A N S S+ 0 0 75 -2,-0.1 -1,-0.2 -27,-0.0 2,-0.0 -0.434 82.7 167.3 -87.6 59.9 12.2 35.5 6.0 116 117 A W - 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0 0 1 -5,-2.1 2,-0.6 -6,-0.1 -1,-0.3 -0.744 41.6-146.7 -86.1 135.5 -41.7 -12.8 17.3 806 165 D E E -e 773 0D 57 -34,-4.1 -32,-1.5 -2,-0.4 20,-0.2 -0.943 26.0-141.9-102.3 115.8 -45.4 -12.4 17.0 807 166 D L E -ef 774 826D 0 18,-2.3 20,-3.1 -2,-0.6 21,-1.1 -0.498 17.4-152.4 -87.9 144.2 -45.9 -8.8 15.9 808 167 D S E -ef 775 828D 0 -34,-2.3 -32,-2.5 19,-0.2 2,-0.5 -0.973 28.9-147.7-103.7 121.9 -48.5 -6.2 16.7 809 168 D I E +ef 776 829D 0 19,-2.5 21,-2.6 -2,-0.5 2,-0.3 -0.833 26.0 159.6-104.8 130.7 -48.7 -4.0 13.7 810 169 D T E +ef 777 830D 23 -34,-2.0 -32,-2.4 -2,-0.5 21,-0.1 -0.990 22.5 95.4-148.2 157.3 -49.5 -0.3 13.8 811 170 D G S S- 0 0 12 19,-0.5 -1,-0.1 -2,-0.3 20,-0.1 0.448 105.4 -21.4 124.9 85.1 -49.2 3.0 11.9 812 171 D G S S- 0 0 46 1,-0.2 2,-0.2 -34,-0.1 19,-0.1 0.825 80.8-173.1 64.2 35.7 -52.2 4.0 9.8 813 172 D I + 0 0 8 17,-0.4 -1,-0.2 -4,-0.1 21,-0.1 -0.430 10.2 167.1 -69.4 125.9 -53.6 0.5 9.6 814 173 D V >> - 0 0 57 -2,-0.2 3,-2.1 1,-0.1 4,-0.7 -0.972 48.1-109.8-135.1 153.7 -56.6 0.4 7.2 815 174 D P G >4 S+ 0 0 28 0, 0.0 3,-1.1 0, 0.0 4,-0.4 0.849 114.6 63.7 -51.5 -40.5 -58.5 -2.6 5.7 816 175 D E G 34 S+ 0 0 162 1,-0.2 3,-0.2 2,-0.1 4,-0.1 0.742 105.9 46.1 -53.8 -27.6 -57.1 -1.8 2.2 817 176 D D G X4 S+ 0 0 37 -3,-2.1 3,-1.9 1,-0.1 4,-0.4 0.598 82.3 93.2 -94.1 -11.0 -53.5 -2.5 3.5 818 177 D I G X< S+ 0 0 0 -3,-1.1 3,-1.9 -4,-0.7 4,-0.2 0.844 76.0 66.1 -55.4 -36.2 -54.1 -5.7 5.4 819 178 D Y G > S+ 0 0 127 -4,-0.4 3,-1.5 1,-0.3 -1,-0.3 0.798 88.0 70.2 -56.6 -29.6 -53.1 -7.8 2.4 820 179 D L G < S+ 0 0 34 -3,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.795 95.2 54.0 -57.9 -28.7 -49.5 -6.4 2.7 821 180 D F G X S+ 0 0 0 -3,-1.9 3,-2.5 -4,-0.4 -1,-0.3 0.370 72.2 138.4 -96.0 3.5 -48.9 -8.4 5.9 822 181 D E T < S+ 0 0 106 -3,-1.5 3,-0.1 1,-0.3 33,-0.1 -0.222 73.1 20.8 -49.1 134.5 -49.8 -11.9 4.6 823 182 D G T 3 S+ 0 0 65 31,-0.3 2,-0.4 1,-0.3 -1,-0.3 0.370 93.2 119.1 86.2 -6.5 -47.4 -14.4 5.9 824 183 D I S < S- 0 0 1 -3,-2.5 2,-0.6 -23,-0.0 -1,-0.3 -0.813 75.9-114.2 -91.1 132.1 -46.1 -12.3 8.9 825 184 D K - 0 0 124 -2,-0.4 -18,-2.3 -20,-0.2 2,-0.5 -0.572 46.9-173.2 -63.6 110.4 -46.8 -13.9 12.4 826 185 D T E + f 0 807D 16 -2,-0.6 -18,-0.2 -20,-0.2 3,-0.1 -0.960 28.0 176.8-125.0 118.8 -49.3 -11.3 13.5 827 186 D K E S- 0 0 47 -20,-3.1 -181,-2.5 -2,-0.5 2,-0.3 0.870 71.8 -13.5 -81.3 -48.8 -50.7 -11.1 17.1 828 187 D T E -yf 646 808D 0 -21,-1.1 -19,-2.5 -183,-0.3 2,-0.4 -0.990 51.3-133.2-148.3 160.4 -52.8 -8.0 16.7 829 188 D F E -yf 647 809D 3 -183,-2.6 -181,-2.4 -2,-0.3 2,-0.5 -0.963 30.2-151.4-110.3 139.2 -53.4 -5.0 14.5 830 189 D I E +yf 648 810D 7 -21,-2.6 -19,-0.5 -2,-0.4 -17,-0.4 -0.945 21.5 163.6-117.5 127.4 -53.6 -1.7 16.4 831 190 D A E -y 649 0D 12 -183,-2.7 -181,-2.3 -2,-0.5 -17,-0.0 -0.895 13.1-172.8-133.2 170.7 -55.5 1.4 15.5 832 191 D G S >> S+ 0 0 27 -2,-0.3 3,-2.2 -183,-0.2 4,-0.7 0.395 75.2 13.7-121.5-103.2 -56.7 4.5 17.3 833 192 D R G >4 S+ 0 0 240 1,-0.3 3,-1.1 2,-0.2 7,-0.1 0.808 114.7 70.8 -57.9 -34.5 -59.0 7.2 15.9 834 193 D A G 34 S+ 0 0 50 1,-0.3 -1,-0.3 -21,-0.1 9,-0.2 0.710 105.0 42.8 -52.5 -24.9 -60.1 5.0 13.0 835 194 D L G <4 S+ 0 0 0 -3,-2.2 -1,-0.3 8,-0.1 -2,-0.2 0.579 98.8 89.8 -98.5 -17.0 -62.0 2.9 15.6 836 195 D A S << S+ 0 0 29 -3,-1.1 3,-0.3 -4,-0.7 4,-0.2 -0.321 81.1 10.5 -69.5 159.6 -63.4 5.9 17.6 837 196 D G S > S- 0 0 53 1,-0.2 3,-2.1 2,-0.1 4,-0.4 0.145 109.9 -30.1 68.2-172.0 -66.8 7.4 16.6 838 197 D A T 3 S+ 0 0 110 1,-0.3 4,-0.3 2,-0.1 3,-0.3 0.767 132.0 46.6 -57.5 -35.7 -69.7 6.5 14.3 839 198 D E T 3> S+ 0 0 149 -3,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.400 86.1 98.2 -90.8 3.6 -67.8 4.5 11.6 840 199 D G H <> S+ 0 0 0 -3,-2.1 4,-3.4 2,-0.2 5,-0.2 0.952 80.5 47.3 -54.2 -56.3 -65.8 2.5 14.2 841 200 D Q H > S+ 0 0 117 -4,-0.4 4,-2.2 -3,-0.3 -1,-0.2 0.890 114.7 46.3 -61.9 -40.7 -67.8 -0.7 14.2 842 201 D Q H > S+ 0 0 154 -4,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.864 111.7 53.0 -67.5 -34.9 -67.9 -0.8 10.4 843 202 D T H X S+ 0 0 34 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.939 109.3 48.7 -65.1 -48.3 -64.2 -0.1 10.3 844 203 D A H X S+ 0 0 0 -4,-3.4 4,-2.5 2,-0.2 -2,-0.2 0.912 111.7 49.5 -50.9 -45.1 -63.6 -3.1 12.7 845 204 D A H X S+ 0 0 46 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.922 109.9 50.6 -67.6 -39.8 -65.8 -5.3 10.6 846 205 D A H X S+ 0 0 28 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.899 109.9 50.8 -61.6 -44.3 -63.9 -4.3 7.4 847 206 D L H X S+ 0 0 6 -4,-2.2 4,-3.0 1,-0.2 -2,-0.2 0.958 109.9 49.8 -57.1 -54.2 -60.6 -5.1 9.1 848 207 D R H X S+ 0 0 73 -4,-2.5 4,-3.1 2,-0.2 -2,-0.2 0.840 106.5 55.8 -53.3 -40.0 -61.8 -8.6 10.2 849 208 D E H X S+ 0 0 125 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.931 112.0 42.0 -61.2 -47.1 -63.0 -9.4 6.7 850 209 D Q H >X S+ 0 0 40 -4,-1.9 4,-1.1 2,-0.2 3,-0.6 0.927 113.5 52.9 -63.0 -45.0 -59.5 -8.7 5.3 851 210 D I H >X S+ 0 0 2 -4,-3.0 4,-2.1 1,-0.2 3,-0.8 0.926 106.8 54.4 -55.2 -42.0 -58.0 -10.5 8.3 852 211 D D H 3< S+ 0 0 87 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.816 104.1 54.7 -65.9 -28.8 -60.2 -13.5 7.4 853 212 D R H << S+ 0 0 159 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.790 118.2 32.4 -71.6 -29.6 -58.9 -13.6 3.8 854 213 D F H << 0 0 37 -4,-1.1 -31,-0.3 -3,-0.8 -2,-0.2 0.639 360.0 360.0-111.2 -13.6 -55.3 -13.9 4.8 855 214 D W < 0 0 82 -4,-2.1 -1,-0.2 -5,-0.2 -33,-0.0 -0.962 360.0 360.0-121.9 360.0 -55.1 -15.8 8.1