==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 03-AUG-10 3O8Q . COMPND 2 MOLECULE: SHIKIMATE 5-DEHYDROGENASE I ALPHA; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE BIOVAR EL TOR; . AUTHOR G.MINASOV,S.H.LIGHT,L.SHUVALOVA,L.PAPAZISI,W.F.ANDERSON,CENT . 539 4 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23757.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 385 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 87 16.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 3.3 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 . 2 0.4 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 . 33 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 165 30.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.0 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 0 0 2 2 2 0 3 6 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 2 5 5 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 PARALLEL BRIDGES PER LADDER . 0 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 2 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 5 A I 0 0 62 0, 0.0 30,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 106.6 13.7 -10.2 -13.8 2 6 A D E -a 31 0A 53 28,-2.3 30,-2.5 1,-0.1 2,-0.5 -0.449 360.0-132.0 -70.8 133.4 12.9 -8.2 -16.9 3 7 A Q E +a 32 0A 28 51,-0.5 53,-3.1 28,-0.2 54,-1.0 -0.785 31.0 165.7-100.2 128.9 11.4 -4.7 -16.2 4 8 A Y E +ab 33 57A 1 28,-2.8 30,-2.1 -2,-0.5 2,-0.3 -0.863 9.8 176.5-129.2 159.5 8.2 -3.3 -17.8 5 9 A A E -ab 34 58A 0 52,-1.2 54,-2.7 -2,-0.3 2,-0.4 -0.984 30.4-124.8-155.1 167.1 6.1 -0.3 -16.8 6 10 A V E -ab 35 59A 8 28,-1.9 30,-2.9 -2,-0.3 2,-0.5 -0.982 25.4-157.2-113.0 133.4 3.2 1.9 -17.5 7 11 A F E +ab 36 60A 3 52,-2.3 54,-2.1 -2,-0.4 30,-0.2 -0.948 57.3 11.2-110.0 131.2 3.9 5.7 -17.7 8 12 A G - 0 0 16 28,-0.9 28,-0.1 -2,-0.5 54,-0.1 -0.081 54.0-152.5 91.5 161.5 1.1 8.1 -17.1 9 13 A N - 0 0 74 53,-0.3 -1,-0.1 52,-0.1 5,-0.1 -0.592 6.6-165.9-171.8 112.1 -2.3 7.7 -15.8 10 14 A P S S+ 0 0 79 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 0.518 80.5 47.7 -80.0 -8.1 -5.1 10.1 -16.8 11 15 A I S S- 0 0 95 2,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.707 91.2-110.0-122.8 177.2 -7.3 8.7 -13.9 12 16 A N S S+ 0 0 70 -2,-0.2 2,-0.4 306,-0.0 310,-0.2 0.345 92.9 69.5 -95.7 2.1 -6.7 8.1 -10.2 13 17 A H - 0 0 26 309,-0.1 2,-0.6 310,-0.0 -2,-0.2 -0.990 68.7-144.5-123.0 139.3 -6.8 4.2 -10.3 14 18 A S + 0 0 17 -2,-0.4 4,-0.3 1,-0.1 21,-0.1 -0.834 29.3 156.3-108.0 113.4 -4.1 1.9 -11.9 15 19 A K > + 0 0 20 -2,-0.6 4,-2.7 2,-0.1 5,-0.2 0.670 59.7 79.4-105.8 -18.9 -5.1 -1.5 -13.7 16 20 A S H > S+ 0 0 17 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.929 93.8 48.4 -61.4 -41.8 -2.2 -2.1 -16.1 17 21 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.927 112.4 50.6 -63.8 -40.2 0.2 -3.5 -13.5 18 22 A F H > S+ 0 0 10 -4,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.965 113.9 44.6 -55.5 -53.4 -2.6 -5.8 -12.2 19 23 A I H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.945 117.0 42.5 -59.7 -52.3 -3.3 -7.1 -15.7 20 24 A H H X S+ 0 0 1 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.834 110.1 56.9 -68.0 -34.3 0.3 -7.6 -16.8 21 25 A T H X S+ 0 0 21 -4,-2.4 4,-2.0 -5,-0.3 -1,-0.2 0.915 110.8 45.2 -61.3 -40.7 1.3 -9.1 -13.5 22 26 A L H X S+ 0 0 12 -4,-1.9 4,-2.7 -5,-0.2 -2,-0.2 0.897 109.7 53.1 -71.9 -40.0 -1.4 -11.7 -14.1 23 27 A F H X S+ 0 0 0 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.937 110.8 49.2 -56.0 -42.2 -0.5 -12.3 -17.7 24 28 A A H <>S+ 0 0 8 -4,-2.4 5,-2.1 1,-0.2 4,-0.4 0.886 110.8 50.0 -66.1 -39.0 3.1 -12.9 -16.4 25 29 A R H ><5S+ 0 0 81 -4,-2.0 3,-0.9 3,-0.2 -1,-0.2 0.933 109.9 50.4 -62.4 -47.0 1.8 -15.4 -13.8 26 30 A Q H 3<5S+ 0 0 54 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.841 120.7 34.3 -57.9 -40.6 -0.3 -17.2 -16.5 27 31 A T T 3<5S- 0 0 22 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.245 106.4-121.7-104.4 10.9 2.7 -17.6 -18.8 28 32 A Q T < 5 + 0 0 161 -3,-0.9 2,-0.4 -4,-0.4 -3,-0.2 0.849 48.7 170.6 50.5 42.6 5.4 -18.0 -16.1 29 33 A Q < - 0 0 45 -5,-2.1 2,-1.8 -6,-0.2 -1,-0.2 -0.686 38.4-131.8 -88.2 131.6 7.4 -15.0 -17.3 30 34 A S + 0 0 73 -2,-0.4 -28,-2.3 2,-0.0 2,-0.3 -0.597 68.0 110.3 -81.2 81.8 10.3 -13.7 -15.2 31 35 A M E -a 2 0A 15 -2,-1.8 2,-0.4 -30,-0.3 -28,-0.2 -0.968 55.2-143.6-151.8 164.3 9.2 -10.1 -15.3 32 36 A I E -a 3 0A 19 -30,-2.5 -28,-2.8 -2,-0.3 2,-0.5 -0.993 8.2-163.7-134.3 138.3 7.8 -7.2 -13.3 33 37 A Y E +a 4 0A 3 -2,-0.4 275,-0.4 -30,-0.2 -28,-0.3 -0.976 19.8 172.3-126.7 113.7 5.4 -4.6 -14.6 34 38 A T E -a 5 0A 1 -30,-2.1 -28,-1.9 -2,-0.5 2,-0.6 -0.716 38.9-108.6-116.8 163.8 5.1 -1.5 -12.4 35 39 A A E -ac 6 309A 12 273,-2.3 275,-2.6 -2,-0.2 2,-0.4 -0.878 39.9-164.2 -87.7 124.2 3.5 1.9 -12.6 36 40 A Q E -a 7 0A 23 -30,-2.9 -28,-0.9 -2,-0.6 2,-0.2 -0.894 15.3-121.3-111.0 140.3 6.2 4.5 -13.2 37 41 A a - 0 0 23 -2,-0.4 274,-0.1 246,-0.4 -30,-0.0 -0.540 12.0-129.7 -81.7 141.6 5.8 8.2 -12.7 38 42 A V - 0 0 35 -2,-0.2 5,-0.1 2,-0.0 6,-0.0 -0.829 36.3-132.0 -79.8 122.2 6.3 10.7 -15.3 39 43 A P > - 0 0 58 0, 0.0 3,-2.0 0, 0.0 7,-0.1 -0.263 25.1 -97.4 -72.5 169.1 8.6 13.2 -13.5 40 44 A V T 3 S+ 0 0 161 1,-0.3 3,-0.1 2,-0.1 -2,-0.0 0.726 121.6 60.4 -62.7 -20.6 7.8 16.9 -13.6 41 45 A D T 3 S- 0 0 113 1,-0.2 4,-0.3 2,-0.0 -1,-0.3 0.176 114.4 -99.9 -92.4 14.4 10.4 17.5 -16.4 42 46 A G <> - 0 0 21 -3,-2.0 4,-1.6 1,-0.1 -1,-0.2 0.090 25.1 -70.9 104.7 165.8 8.5 15.1 -18.8 43 47 A F H > S+ 0 0 0 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.893 114.4 58.6 -66.2 -46.7 7.9 11.8 -20.4 44 48 A T H > S+ 0 0 41 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.918 109.2 45.4 -54.2 -47.3 10.8 11.8 -22.9 45 49 A E H > S+ 0 0 93 -4,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.898 113.0 51.5 -61.3 -41.4 13.4 12.1 -20.0 46 50 A A H X S+ 0 0 8 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.913 111.3 47.7 -60.0 -44.8 11.5 9.4 -18.0 47 51 A A H X S+ 0 0 0 -4,-3.1 4,-2.5 2,-0.2 5,-0.3 0.913 110.1 51.8 -65.5 -45.5 11.6 7.1 -21.1 48 52 A K H X S+ 0 0 112 -4,-2.5 4,-2.2 -5,-0.3 -1,-0.2 0.940 113.3 44.6 -54.1 -48.2 15.3 7.7 -21.7 49 53 A H H X S+ 0 0 93 -4,-2.3 4,-2.0 2,-0.2 6,-0.2 0.920 111.2 54.3 -63.4 -45.8 16.1 6.9 -18.1 50 54 A F H <>S+ 0 0 19 -4,-2.7 5,-2.4 1,-0.2 -2,-0.2 0.925 113.2 40.3 -56.4 -50.2 13.9 3.9 -18.0 51 55 A F H ><5S+ 0 0 15 -4,-2.5 3,-1.5 1,-0.2 -1,-0.2 0.894 112.4 55.9 -70.6 -33.1 15.5 2.3 -21.0 52 56 A A H 3<5S+ 0 0 89 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.822 105.0 54.2 -66.2 -32.0 19.0 3.3 -20.0 53 57 A Q T 3<5S- 0 0 90 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.205 134.3 -83.5 -89.3 13.5 18.5 1.5 -16.6 54 58 A G T < 5S+ 0 0 42 -3,-1.5 -51,-0.5 1,-0.2 -3,-0.2 0.443 72.1 158.0 104.5 1.2 17.5 -1.8 -18.3 55 59 A G < - 0 0 3 -5,-2.4 -1,-0.2 -6,-0.2 -51,-0.2 -0.262 23.3-165.8 -57.6 142.0 13.8 -1.4 -19.0 56 60 A R - 0 0 80 -53,-3.1 34,-2.8 1,-0.4 2,-0.3 0.714 61.5 -17.3-102.0 -29.8 12.5 -3.7 -21.8 57 61 A G E -bD 4 89A 0 -54,-1.0 -52,-1.2 32,-0.2 -1,-0.4 -0.963 55.1-166.0-170.3 158.3 9.2 -2.1 -22.6 58 62 A C E -bD 5 88A 0 30,-2.0 30,-3.0 -2,-0.3 2,-0.3 -0.999 18.7-129.5-153.6 150.9 6.5 0.2 -21.4 59 63 A N E -bD 6 87A 5 -54,-2.7 -52,-2.3 -2,-0.3 2,-0.4 -0.725 23.5-153.5 -88.8 157.0 2.9 1.3 -22.0 60 64 A V E -b 7 0A 3 26,-1.9 2,-0.2 -2,-0.3 -52,-0.2 -0.997 7.0-157.1-134.4 132.9 2.2 5.0 -22.3 61 65 A T > - 0 0 25 -54,-2.1 3,-2.3 -2,-0.4 -52,-0.1 -0.592 36.2 -43.7-106.8 168.2 -1.1 6.6 -21.5 62 66 A V T 3 S+ 0 0 72 1,-0.3 -53,-0.3 -2,-0.2 -1,-0.1 -0.384 117.1 26.8 -61.0 146.8 -2.8 9.8 -22.6 63 67 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.3 0, 0.0 3,-0.3 -0.855 118.6 58.1 -98.0 32.0 -1.7 12.6 -22.9 64 68 A F S <> S+ 0 0 47 -3,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.351 73.4 97.8 -99.5 2.1 1.8 11.3 -23.6 65 69 A K H > S+ 0 0 39 1,-0.2 20,-2.4 2,-0.2 4,-1.6 0.796 83.8 49.4 -67.3 -31.9 1.1 9.1 -26.6 66 70 A E H > S+ 0 0 123 -3,-0.3 4,-1.9 18,-0.2 -1,-0.2 0.888 110.7 50.5 -73.1 -38.1 2.2 11.6 -29.2 67 71 A E H > S+ 0 0 47 -4,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.894 109.4 51.2 -62.9 -39.1 5.4 12.3 -27.3 68 72 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 17,-0.2 -2,-0.2 0.879 105.9 56.6 -65.6 -36.0 6.0 8.5 -27.2 69 73 A Y H < S+ 0 0 68 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.910 110.3 43.6 -59.0 -44.3 5.4 8.4 -31.0 70 74 A R H < S+ 0 0 165 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.820 110.6 56.6 -70.9 -33.0 8.2 11.0 -31.5 71 75 A F H < S+ 0 0 40 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.885 87.8 92.9 -66.0 -38.7 10.4 9.2 -29.0 72 76 A A < - 0 0 14 -4,-2.0 25,-0.2 1,-0.1 3,-0.1 -0.190 63.8-151.6 -61.3 144.2 10.4 5.9 -30.9 73 77 A D S S+ 0 0 93 23,-2.2 2,-0.3 1,-0.2 24,-0.2 0.776 84.5 19.7 -80.4 -33.3 13.1 5.1 -33.4 74 78 A R E S-e 97 0A 127 22,-1.8 24,-2.8 25,-0.0 2,-0.4 -0.960 72.6-151.5-135.5 152.5 10.8 2.8 -35.4 75 79 A L E -e 98 0A 29 -2,-0.3 24,-0.2 22,-0.2 2,-0.1 -0.970 14.4-125.5-129.8 144.6 7.0 2.5 -35.7 76 80 A T > - 0 0 30 22,-2.4 4,-2.6 -2,-0.4 5,-0.2 -0.343 38.8-104.5 -72.6 162.6 4.6 -0.2 -36.5 77 81 A E H > S+ 0 0 114 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.938 121.7 48.4 -52.2 -50.1 2.0 0.4 -39.2 78 82 A R H > S+ 0 0 59 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.876 112.0 49.4 -67.3 -33.6 -0.8 0.9 -36.7 79 83 A A H >>S+ 0 0 0 19,-0.2 4,-1.4 2,-0.2 5,-1.0 0.921 110.7 49.1 -67.7 -44.2 1.3 3.3 -34.6 80 84 A R H <5S+ 0 0 137 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.931 115.1 44.6 -61.3 -45.4 2.3 5.4 -37.6 81 85 A L H <5S+ 0 0 33 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.848 112.7 51.6 -68.0 -33.3 -1.3 5.6 -38.8 82 86 A A H <5S- 0 0 7 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.727 96.8-140.3 -73.1 -25.3 -2.6 6.4 -35.3 83 87 A G T <5S+ 0 0 11 -4,-1.4 2,-0.3 -3,-0.3 -3,-0.2 0.718 75.0 79.8 67.6 24.4 -0.1 9.2 -34.9 84 88 A A < - 0 0 16 -5,-1.0 2,-0.4 -6,-0.2 -18,-0.2 -0.990 66.7-145.1-161.8 145.5 0.3 8.0 -31.3 85 89 A V + 0 0 0 -20,-2.4 15,-0.3 -2,-0.3 -17,-0.2 -0.967 19.1 169.9-121.7 129.4 2.2 5.2 -29.4 86 90 A N S S+ 0 0 3 13,-1.7 -26,-1.9 -2,-0.4 2,-0.4 0.420 73.2 50.3-110.6 -0.9 0.8 3.4 -26.4 87 91 A T E -DF 59 99A 0 12,-1.9 12,-3.1 -28,-0.3 2,-0.4 -0.982 59.7-173.1-144.8 122.2 3.6 0.7 -26.3 88 92 A L E -DF 58 98A 0 -30,-3.0 -30,-2.0 -2,-0.4 2,-0.4 -0.921 6.6-172.5-114.2 144.4 7.3 1.0 -26.5 89 93 A K E -DF 57 97A 46 8,-2.2 8,-2.9 -2,-0.4 2,-0.6 -0.997 21.9-134.2-140.6 128.0 9.7 -2.0 -26.9 90 94 A K E - F 0 96A 58 -34,-2.8 6,-0.2 -2,-0.4 5,-0.1 -0.732 29.8-145.8 -80.4 119.4 13.5 -2.1 -26.7 91 95 A L > - 0 0 35 4,-3.3 3,-2.3 -2,-0.6 -1,-0.0 -0.364 28.3 -98.2 -81.5 169.8 14.7 -4.2 -29.6 92 96 A D T 3 S+ 0 0 178 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.832 125.4 50.8 -56.3 -33.7 17.8 -6.5 -29.5 93 97 A D T 3 S- 0 0 108 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.314 122.1-104.5 -87.7 6.3 19.9 -3.8 -31.2 94 98 A G S < S+ 0 0 44 -3,-2.3 -2,-0.1 1,-0.3 2,-0.0 0.273 77.4 135.7 88.5 -13.4 18.8 -1.1 -28.7 95 99 A E - 0 0 69 -5,-0.1 -4,-3.3 1,-0.1 2,-0.6 -0.360 54.3-127.0 -65.4 146.0 16.4 0.6 -31.1 96 100 A I E - F 0 90A 10 -6,-0.2 -23,-2.2 -25,-0.1 -22,-1.8 -0.906 19.4-155.9-102.4 117.6 13.0 1.5 -29.6 97 101 A L E -eF 74 89A 25 -8,-2.9 -8,-2.2 -2,-0.6 2,-0.4 -0.784 4.5-152.2 -89.8 134.3 10.0 0.3 -31.4 98 102 A G E +eF 75 88A 0 -24,-2.8 -22,-2.4 -2,-0.4 2,-0.3 -0.915 19.3 171.4-107.4 131.7 6.7 2.1 -31.0 99 103 A D E - F 0 87A 4 -12,-3.1 -12,-1.9 -2,-0.4 -13,-1.7 -0.808 25.6-144.0-129.0 168.4 3.4 0.3 -31.4 100 104 A N + 0 0 4 -2,-0.3 4,-0.3 -15,-0.3 3,-0.1 -0.931 19.9 171.0-137.9 109.5 -0.3 1.2 -30.7 101 105 A T > + 0 0 0 -2,-0.4 4,-2.1 1,-0.1 5,-0.2 0.423 52.3 96.9-100.8 1.2 -2.4 -1.7 -29.4 102 106 A D H > S+ 0 0 28 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.929 87.5 43.0 -61.1 -50.6 -5.6 0.2 -28.6 103 107 A G H > S+ 0 0 0 30,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.907 113.3 50.0 -64.6 -41.3 -7.4 -0.5 -31.8 104 108 A E H > S+ 0 0 28 -4,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.873 108.9 53.8 -66.0 -34.5 -6.4 -4.2 -32.0 105 109 A G H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.897 108.9 49.3 -64.4 -39.4 -7.6 -4.6 -28.4 106 110 A L H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.948 111.9 48.6 -61.0 -50.2 -11.0 -3.1 -29.4 107 111 A V H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.933 111.2 48.7 -57.4 -46.6 -11.2 -5.5 -32.3 108 112 A Q H X S+ 0 0 71 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.870 111.5 49.8 -66.0 -34.9 -10.3 -8.5 -30.3 109 113 A D H X S+ 0 0 13 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.918 110.6 49.9 -67.6 -42.3 -12.8 -7.6 -27.6 110 114 A L H <>S+ 0 0 0 -4,-2.6 5,-2.3 1,-0.2 3,-0.3 0.947 113.4 46.3 -59.2 -48.2 -15.6 -7.2 -30.2 111 115 A L H ><5S+ 0 0 62 -4,-2.8 3,-1.5 1,-0.2 -1,-0.2 0.833 107.9 56.2 -61.1 -37.7 -14.6 -10.6 -31.7 112 116 A A H 3<5S+ 0 0 56 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.820 106.3 52.2 -63.3 -30.7 -14.6 -12.2 -28.2 113 117 A Q T 3<5S- 0 0 75 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.223 120.9-112.5 -88.5 9.9 -18.2 -10.9 -27.8 114 118 A Q T < 5 + 0 0 182 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.812 59.2 160.7 61.5 36.4 -19.1 -12.6 -31.1 115 119 A V < - 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0 0 131 -2,-0.3 2,-0.3 -6,-0.1 -9,-0.1 -0.764 27.6-146.5 -86.7 127.8 4.9 -15.8 8.7 527 261 B P - 0 0 6 0, 0.0 2,-0.2 0, 0.0 -231,-0.1 -0.710 19.3-107.3 -90.8 153.1 6.6 -16.8 5.3 528 262 B G - 0 0 37 -2,-0.3 4,-0.2 -232,-0.1 -229,-0.1 -0.481 22.7-163.4 -73.5 148.7 10.1 -18.1 4.9 529 263 B T > + 0 0 48 -2,-0.2 4,-2.5 2,-0.1 5,-0.2 0.475 60.4 95.5-114.3 -4.7 12.6 -15.7 3.4 530 264 B K H > S+ 0 0 158 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.913 87.8 42.1 -64.6 -50.1 15.5 -18.0 2.3 531 265 B Q H > S+ 0 0 96 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.930 116.2 51.2 -60.9 -44.8 14.7 -18.6 -1.4 532 266 B I H > S+ 0 0 2 2,-0.2 4,-2.9 -4,-0.2 5,-0.3 0.932 110.4 47.0 -58.3 -48.3 13.7 -15.0 -1.9 533 267 B L H X S+ 0 0 49 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.942 112.8 49.7 -63.6 -43.4 16.9 -13.5 -0.4 534 268 B R H X S+ 0 0 158 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.932 114.9 43.9 -60.5 -45.1 19.1 -15.9 -2.4 535 269 B E H X S+ 0 0 66 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.893 113.0 49.8 -71.2 -41.1 17.3 -15.0 -5.7 536 270 B L H X S+ 0 0 4 -4,-2.9 4,-2.4 -5,-0.2 -1,-0.2 0.917 111.5 49.9 -62.8 -40.9 17.2 -11.3 -5.1 537 271 B R H X S+ 0 0 80 -4,-2.4 4,-1.4 -5,-0.3 -2,-0.2 0.927 110.9 49.3 -63.1 -44.8 20.9 -11.3 -4.3 538 272 B K H X S+ 0 0 162 -4,-2.1 4,-1.1 -5,-0.2 3,-0.3 0.918 111.8 49.3 -57.2 -46.5 21.7 -13.3 -7.4 539 273 B N H < S+ 0 0 71 -4,-2.5 3,-0.4 1,-0.2 -2,-0.2 0.890 105.5 55.8 -66.5 -37.5 19.6 -10.9 -9.5 540 274 B L H < S+ 0 0 31 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.862 112.3 43.9 -59.4 -34.6 21.3 -7.7 -8.0 541 275 B E H < 0 0 90 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.605 360.0 360.0 -88.5 -17.0 24.7 -9.1 -9.1 542 276 B G < 0 0 93 -4,-1.1 -1,-0.2 -3,-0.4 -2,-0.1 0.314 360.0 360.0 -72.9 360.0 23.5 -10.2 -12.5