==== 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 LIGASE 06-OCT-10 3P4E . COMPND 2 MOLECULE: PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR J.OSIPIUK,M.ZHOU,L.PAPAZISI,W.F.ANDERSON,A.JOACHIMIAK,CENTER . 323 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15023.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 227 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 16.4 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 18 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 29.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.9 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 2 1 0 1 0 2 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 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 PARALLEL BRIDGES PER LADDER . 0 2 0 1 2 1 0 1 0 1 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 0 1 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 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 18 A D > 0 0 178 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -52.7 25.9 46.8 -22.1 2 19 A A H > + 0 0 39 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.925 360.0 46.6 -65.0 -47.6 28.4 46.5 -19.2 3 20 A G H > S+ 0 0 39 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.623 110.9 55.0 -67.1 -16.2 26.1 44.0 -17.4 4 21 A N H > S+ 0 0 111 2,-0.2 4,-2.1 3,-0.1 5,-0.3 0.862 106.1 48.6 -82.4 -44.8 25.8 42.2 -20.8 5 22 A A H X S+ 0 0 52 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.917 116.1 46.8 -55.8 -42.1 29.5 41.8 -21.2 6 23 A L H X S+ 0 0 3 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.909 108.8 52.3 -71.0 -43.5 29.5 40.5 -17.6 7 24 A V H X S+ 0 0 80 -4,-1.5 4,-1.1 2,-0.2 3,-0.2 0.920 114.9 41.7 -62.3 -42.7 26.6 38.1 -18.0 8 25 A E H >X S+ 0 0 113 -4,-2.1 3,-0.6 1,-0.2 4,-0.5 0.938 112.0 58.5 -68.3 -40.3 28.2 36.4 -21.0 9 26 A R H 3< S+ 0 0 130 -4,-2.1 4,-0.3 -5,-0.3 -2,-0.2 0.781 113.9 34.1 -61.4 -32.1 31.5 36.5 -19.3 10 27 A I H 3X S+ 0 0 27 -4,-1.8 4,-2.6 -3,-0.2 3,-0.4 0.563 87.2 94.5-100.4 -10.8 30.4 34.5 -16.2 11 28 A K H S+ 0 0 10 -3,-0.4 4,-1.0 -4,-0.3 -2,-0.2 0.951 114.3 48.0 -60.2 -47.9 31.6 29.9 -14.4 14 31 A V H >< S+ 0 0 48 -4,-2.6 3,-1.0 1,-0.2 102,-0.4 0.933 111.1 49.0 -57.6 -50.4 27.9 29.5 -13.4 15 32 A K H >< S+ 0 0 165 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.857 102.5 64.3 -58.1 -35.0 27.3 26.5 -15.7 16 33 A R H 3< S+ 0 0 109 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.837 102.4 50.0 -55.4 -34.1 30.5 24.9 -14.2 17 34 A T T << S+ 0 0 4 -3,-1.0 -1,-0.3 -4,-1.0 -2,-0.2 0.511 81.4 128.9 -87.0 -4.9 28.7 24.8 -10.8 18 35 A R < - 0 0 129 -3,-1.5 -3,-0.0 -4,-0.3 99,-0.0 -0.119 36.9-167.7 -59.4 138.5 25.4 23.2 -12.0 19 36 A R > - 0 0 36 63,-0.1 3,-1.8 1,-0.0 -2,-0.0 -0.873 37.6-102.1-120.9 163.9 24.2 20.1 -10.1 20 37 A P T 3 S+ 0 0 122 0, 0.0 -2,-0.1 0, 0.0 9,-0.0 0.719 115.1 66.0 -64.2 -21.4 21.4 17.8 -11.3 21 38 A E T 3 S+ 0 0 31 8,-0.1 8,-2.5 61,-0.1 2,-0.1 0.717 80.2 100.0 -68.7 -21.4 18.7 19.3 -9.0 22 39 A V E < -A 28 0A 17 -3,-1.8 2,-0.4 6,-0.2 6,-0.3 -0.421 58.9-160.8 -69.9 134.3 18.9 22.6 -10.8 23 40 A M E A 27 0A 95 4,-2.4 4,-0.8 -2,-0.1 -2,-0.1 -0.922 360.0 360.0-113.9 146.2 16.2 23.2 -13.4 24 41 A G 0 0 95 -2,-0.4 -2,-0.0 2,-0.1 0, 0.0 -0.061 360.0 360.0 62.6 360.0 16.1 25.7 -16.3 25 ! 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 26 48 A A 0 0 98 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0 101.0 16.5 30.3 -10.3 27 49 A L E +A 23 0A 105 -4,-0.8 -4,-2.4 90,-0.1 2,-0.3 -0.893 360.0 170.0-112.8 137.5 14.8 26.9 -9.8 28 50 A C E -A 22 0A 36 -2,-0.4 -6,-0.2 -6,-0.3 2,-0.2 -0.984 20.6-144.8-150.5 129.7 16.1 23.9 -7.8 29 51 A E - 0 0 118 -8,-2.5 -8,-0.1 -2,-0.3 3,-0.1 -0.497 34.1 -99.7 -83.5 161.8 14.7 20.7 -6.6 30 52 A L - 0 0 82 -2,-0.2 -1,-0.1 1,-0.1 52,-0.0 -0.580 47.2 -96.3 -75.9 143.2 15.5 19.0 -3.3 31 53 A P > - 0 0 8 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 -0.341 33.7-126.3 -59.2 140.3 18.0 16.2 -3.5 32 54 A T T 3 S+ 0 0 136 1,-0.2 -2,-0.1 -3,-0.1 0, 0.0 0.721 97.5 72.3 -65.8 -20.6 16.2 12.9 -3.7 33 55 A K T 3 S+ 0 0 139 2,-0.0 2,-0.4 111,-0.0 -1,-0.2 0.701 75.4 95.8 -71.2 -17.9 17.9 11.2 -0.7 34 56 A Y < - 0 0 26 -3,-1.2 -4,-0.0 1,-0.2 110,-0.0 -0.627 45.9-178.6 -82.0 128.9 16.1 13.3 1.9 35 57 A K S S+ 0 0 158 -2,-0.4 -1,-0.2 1,-0.2 109,-0.0 0.842 89.0 15.4 -88.3 -40.2 13.0 11.8 3.5 36 58 A H S S- 0 0 116 2,-0.0 109,-2.7 0, 0.0 -1,-0.2 -0.680 88.3-166.6-132.4 74.9 12.2 14.8 5.8 37 59 A P E -B 144 0B 49 0, 0.0 2,-0.4 0, 0.0 107,-0.2 -0.380 6.6-167.3 -68.9 139.9 14.3 17.7 4.4 38 60 A V E -B 143 0B 46 105,-2.5 105,-2.0 -2,-0.1 2,-0.3 -0.994 19.8-128.1-122.0 137.7 14.8 20.8 6.4 39 61 A L E -B 142 0B 109 -2,-0.4 2,-0.4 103,-0.2 103,-0.2 -0.672 19.9-167.8 -87.4 137.5 16.2 23.9 4.8 40 62 A V E +B 141 0B 15 101,-2.5 101,-3.1 -2,-0.3 2,-0.3 -0.984 15.6 177.0-124.2 127.1 19.2 25.6 6.5 41 63 A S E +B 140 0B 79 -2,-0.4 2,-0.3 99,-0.2 99,-0.2 -0.917 10.1 165.6-136.4 159.8 20.1 29.1 5.2 42 64 A G E -B 139 0B 25 97,-1.8 97,-2.5 -2,-0.3 2,-0.3 -0.978 20.3-144.9-166.6 161.3 22.5 31.9 5.9 43 65 A T E +B 138 0B 97 -2,-0.3 2,-0.3 95,-0.2 95,-0.2 -0.946 25.1 160.1-131.2 149.2 24.0 35.1 4.6 44 66 A D E -B 137 0B 49 93,-1.8 93,-3.0 -2,-0.3 2,-0.2 -0.969 22.2-153.0-159.1 161.3 27.6 36.4 5.0 45 67 A G - 0 0 32 -2,-0.3 91,-0.1 91,-0.2 125,-0.0 -0.691 32.5-113.3-125.1-172.4 30.1 38.8 3.5 46 68 A V > - 0 0 3 89,-0.5 3,-1.2 -2,-0.2 2,-0.1 0.533 46.7-158.5-103.5 -10.7 33.9 38.7 3.7 47 69 A G T >> - 0 0 53 1,-0.3 3,-1.4 2,-0.2 4,-0.5 -0.342 61.0 -8.6 73.5-143.7 34.3 41.8 5.9 48 70 A T H 3> S+ 0 0 47 1,-0.3 4,-1.4 2,-0.2 3,-0.4 0.648 118.9 79.8 -70.4 -13.6 37.5 43.7 6.1 49 71 A K H <> S+ 0 0 0 -3,-1.2 4,-2.2 121,-0.3 -1,-0.3 0.891 87.3 60.2 -55.9 -33.6 39.3 41.0 4.1 50 72 A L H <> S+ 0 0 8 -3,-1.4 4,-2.5 1,-0.2 -1,-0.2 0.907 97.9 57.8 -61.1 -35.6 37.7 42.7 1.1 51 73 A R H X S+ 0 0 80 -4,-0.5 4,-3.0 -3,-0.4 -1,-0.2 0.924 106.4 49.1 -61.4 -41.6 39.5 45.9 1.9 52 74 A L H X S+ 0 0 0 -4,-1.4 4,-2.3 2,-0.2 -1,-0.2 0.908 109.8 50.1 -61.0 -43.7 42.8 44.0 1.7 53 75 A A H <>S+ 0 0 0 -4,-2.2 5,-2.2 2,-0.2 4,-0.4 0.908 113.3 46.9 -61.8 -38.8 41.8 42.6 -1.7 54 76 A L H ><5S+ 0 0 16 -4,-2.5 3,-0.8 2,-0.2 -2,-0.2 0.916 110.8 51.8 -68.2 -42.8 40.9 46.1 -2.9 55 77 A D H 3<5S+ 0 0 54 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.895 119.1 37.6 -55.6 -45.5 44.2 47.5 -1.4 56 78 A M T 3<5S- 0 0 50 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.446 103.6-131.5 -88.0 -4.3 46.1 44.8 -3.4 57 79 A K T < 5 + 0 0 137 -3,-0.8 2,-0.4 -4,-0.4 -3,-0.2 0.911 63.4 133.0 46.8 49.6 43.9 44.9 -6.5 58 80 A K < + 0 0 80 -5,-2.2 -1,-0.2 -6,-0.1 -2,-0.1 -0.934 18.2 157.0-135.2 110.8 43.5 41.1 -6.3 59 81 A H + 0 0 14 -2,-0.4 4,-0.5 1,-0.1 45,-0.2 0.285 43.8 97.0-120.2 2.4 40.0 39.8 -6.7 60 82 A D S S+ 0 0 67 1,-0.2 -1,-0.1 2,-0.1 4,-0.0 0.604 94.7 28.7 -80.5 -11.7 40.4 36.2 -8.0 61 83 A T S >> S+ 0 0 26 -3,-0.1 4,-1.3 2,-0.1 3,-1.2 0.514 91.6 89.1-119.8 -14.4 40.0 34.4 -4.6 62 84 A I H 3> S+ 0 0 1 1,-0.3 4,-2.1 2,-0.2 -2,-0.1 0.850 84.6 61.4 -61.1 -29.8 37.8 36.6 -2.5 63 85 A G H 3> S+ 0 0 0 -4,-0.5 4,-2.1 1,-0.2 -1,-0.3 0.811 98.9 56.7 -64.6 -29.8 34.7 34.8 -3.8 64 86 A I H <> S+ 0 0 31 -3,-1.2 4,-2.8 2,-0.2 -1,-0.2 0.937 105.9 49.3 -65.3 -45.0 36.1 31.6 -2.3 65 87 A D H X S+ 0 0 0 -4,-1.3 4,-2.6 1,-0.2 -2,-0.2 0.911 109.4 53.7 -58.0 -40.5 36.2 33.3 1.1 66 88 A L H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.945 112.7 41.3 -60.3 -49.4 32.6 34.4 0.5 67 89 A V H X S+ 0 0 0 -4,-2.1 4,-3.1 1,-0.2 5,-0.3 0.953 113.8 54.7 -64.6 -45.8 31.3 30.9 -0.2 68 90 A A H X S+ 0 0 0 -4,-2.8 4,-2.7 1,-0.2 5,-0.3 0.874 104.6 52.3 -54.7 -46.4 33.4 29.4 2.6 69 91 A M H X S+ 0 0 6 -4,-2.6 4,-1.1 1,-0.2 -1,-0.2 0.944 115.6 41.9 -57.4 -48.2 32.0 31.7 5.2 70 92 A C H X S+ 0 0 1 -4,-1.7 4,-1.2 -5,-0.2 3,-0.3 0.943 119.5 40.7 -64.5 -51.7 28.5 30.8 4.2 71 93 A V H X S+ 0 0 0 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.885 109.1 56.8 -74.8 -34.0 28.9 27.0 3.8 72 94 A N H X S+ 0 0 0 -4,-2.7 4,-0.6 -5,-0.3 -1,-0.2 0.786 106.8 52.6 -69.3 -25.8 31.2 26.4 6.7 73 95 A D H < S+ 0 0 52 -4,-1.1 3,-0.3 -5,-0.3 4,-0.3 0.821 108.2 51.7 -70.7 -32.5 28.4 27.9 8.9 74 96 A L H ><>S+ 0 0 5 -4,-1.2 5,-1.6 1,-0.2 3,-1.5 0.889 100.1 61.0 -71.6 -37.1 25.9 25.5 7.3 75 97 A I H ><5S+ 0 0 0 -4,-2.0 3,-1.7 1,-0.3 -1,-0.2 0.777 87.9 73.8 -64.2 -22.3 27.9 22.3 8.0 76 98 A V T 3<5S+ 0 0 33 -4,-0.6 147,-0.4 -3,-0.3 -1,-0.3 0.770 101.8 42.4 -64.8 -21.8 27.8 22.9 11.7 77 99 A Q T < 5S- 0 0 89 -3,-1.5 72,-2.0 -4,-0.3 -1,-0.3 0.387 125.1-101.8 -98.5 1.2 24.1 21.8 11.7 78 100 A G T < 5 + 0 0 11 -3,-1.7 66,-0.2 -4,-0.3 -3,-0.2 0.520 69.7 154.8 91.7 8.0 24.8 18.9 9.3 79 101 A A < - 0 0 0 -5,-1.6 -1,-0.3 64,-0.1 64,-0.2 -0.482 40.0-140.0 -79.3 139.4 23.5 20.7 6.2 80 102 A E E -C 142 0B 29 62,-2.9 62,-1.9 -2,-0.2 -40,-0.1 -0.876 29.5-118.2 -91.5 117.2 24.5 19.9 2.7 81 103 A P E +C 141 0B 1 0, 0.0 60,-0.3 0, 0.0 3,-0.1 -0.317 39.1 171.3 -58.5 136.1 25.0 23.1 0.7 82 104 A L E - 0 0 2 58,-2.8 33,-2.4 1,-0.4 2,-0.3 0.788 55.1 -2.8-113.0 -56.1 22.5 23.0 -2.3 83 105 A F E -Cd 140 115B 40 57,-2.0 57,-2.5 31,-0.3 -1,-0.4 -0.976 54.2-156.3-146.1 165.7 22.6 26.5 -3.9 84 106 A F E -Cd 139 116B 0 31,-2.6 33,-2.4 -2,-0.3 34,-0.8 -0.970 4.3-172.2-143.1 144.1 24.1 29.9 -3.7 85 107 A L E -Cd 138 118B 47 53,-2.4 53,-2.1 -2,-0.3 2,-0.4 -0.975 9.9-155.7-136.7 149.3 23.4 33.5 -4.8 86 108 A D E -Cd 137 119B 11 32,-1.1 34,-2.2 -2,-0.3 2,-0.5 -0.975 9.3-154.5-127.1 144.5 25.5 36.6 -4.6 87 109 A Y E -Cd 136 120B 102 49,-2.5 49,-2.4 -2,-0.4 2,-0.5 -0.982 16.2-170.7-114.0 119.4 24.7 40.3 -4.5 88 110 A Y E -Cd 135 121B 2 32,-2.9 34,-3.1 -2,-0.5 2,-0.4 -0.962 4.1-174.3-114.4 120.1 27.6 42.5 -5.8 89 111 A A E +Cd 134 122B 5 45,-2.9 45,-2.6 -2,-0.5 2,-0.3 -0.956 11.5 156.8-119.5 142.1 27.3 46.3 -5.4 90 112 A T E -Cd 133 123B 2 32,-2.3 34,-3.3 -2,-0.4 43,-0.2 -0.945 45.7-123.9-155.6 164.3 29.7 48.8 -6.7 91 113 A G S S+ 0 0 10 41,-1.0 2,-0.4 1,-0.3 -1,-0.1 0.890 104.4 10.4 -80.7 -44.1 29.9 52.5 -7.7 92 114 A K S S- 0 0 151 40,-0.3 2,-0.4 38,-0.3 -1,-0.3 -0.989 90.1-117.3-134.4 124.2 31.0 52.0 -11.3 93 115 A L - 0 0 19 -2,-0.4 2,-0.7 -3,-0.2 3,-0.1 -0.540 23.1-167.1 -72.5 118.3 30.9 48.4 -12.7 94 116 A D > - 0 0 68 -2,-0.4 4,-2.6 1,-0.1 5,-0.2 -0.941 8.3-159.0 -96.7 106.1 34.3 47.1 -13.6 95 117 A V H > S+ 0 0 25 -2,-0.7 4,-2.5 1,-0.2 5,-0.2 0.844 87.1 51.1 -60.3 -36.7 33.4 44.1 -15.7 96 118 A D H > S+ 0 0 90 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.923 112.4 46.9 -66.7 -43.5 36.8 42.4 -15.3 97 119 A T H > S+ 0 0 21 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.956 114.3 46.2 -60.3 -50.7 36.8 42.8 -11.5 98 120 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.908 111.9 51.7 -63.0 -40.3 33.2 41.5 -11.2 99 121 A A H X S+ 0 0 9 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.898 109.9 49.8 -62.9 -38.5 33.9 38.6 -13.4 100 122 A E H X S+ 0 0 78 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.893 112.3 47.4 -64.9 -42.7 37.0 37.7 -11.3 101 123 A V H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.955 113.9 46.4 -63.2 -51.7 35.0 37.9 -8.1 102 124 A I H X S+ 0 0 4 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.878 109.0 55.0 -61.7 -38.6 32.1 35.8 -9.5 103 125 A S H X S+ 0 0 46 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.889 108.1 49.6 -61.8 -37.2 34.5 33.2 -11.0 104 126 A G H X S+ 0 0 1 -4,-1.6 4,-2.4 -45,-0.2 -2,-0.2 0.887 107.4 54.6 -70.9 -33.6 36.0 32.7 -7.5 105 127 A I H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.941 108.4 49.5 -59.6 -42.2 32.5 32.3 -6.1 106 128 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.918 107.5 54.1 -64.2 -41.3 32.0 29.6 -8.7 107 129 A D H X S+ 0 0 57 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.926 111.7 45.4 -55.1 -47.4 35.3 28.0 -7.6 108 130 A G H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.905 108.8 55.1 -62.9 -43.3 34.0 27.9 -4.0 109 131 A C H X>S+ 0 0 0 -4,-2.6 5,-1.7 1,-0.2 4,-0.9 0.899 107.1 51.0 -58.0 -44.2 30.6 26.6 -4.9 110 132 A L H ><5S+ 0 0 79 -4,-2.4 3,-0.5 1,-0.2 -1,-0.2 0.908 110.8 47.3 -61.5 -42.7 32.2 23.7 -6.7 111 133 A Q H 3<5S+ 0 0 141 -4,-1.8 98,-0.4 1,-0.2 -2,-0.2 0.836 116.3 45.7 -67.3 -29.7 34.3 22.9 -3.6 112 134 A A H 3<5S- 0 0 3 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.520 109.6-124.2 -84.3 -10.3 31.2 23.2 -1.4 113 135 A G T <<5 + 0 0 38 -4,-0.9 2,-0.3 -3,-0.5 -3,-0.2 0.637 68.6 123.8 70.6 20.4 29.0 21.1 -3.8 114 136 A C < - 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0 0 8 -3,-2.1 153,-2.5 129,-0.1 -1,-0.4 -0.393 55.3-120.9 -59.3 145.8 33.9 14.2 24.7 159 181 A A E -FG 286 310D 2 127,-2.4 127,-1.8 151,-0.2 2,-0.5 -0.510 18.0-138.0 -78.9 156.5 37.1 14.7 22.7 160 182 A L E -FG 285 309D 0 149,-2.4 148,-2.1 125,-0.2 149,-1.6 -0.986 15.7-164.0-117.3 124.0 37.6 17.9 20.7 161 183 A I E -FG 284 307D 0 123,-2.6 123,-2.7 -2,-0.5 2,-0.4 -0.935 6.5-149.7-105.6 135.5 39.1 17.6 17.2 162 184 A A E -FG 283 306D 0 144,-2.6 144,-1.9 -2,-0.5 2,-0.5 -0.846 1.0-154.2 -95.9 142.1 40.6 20.7 15.5 163 185 A V E -FG 282 305D 0 119,-2.5 118,-2.6 -2,-0.4 119,-1.4 -0.980 31.0-113.0-114.3 125.6 40.5 21.0 11.7 164 186 A G E -F 280 0D 4 140,-2.7 116,-0.3 -2,-0.5 140,-0.2 -0.180 24.5-135.9 -63.0 144.9 43.4 23.2 10.4 165 187 A S - 0 0 19 114,-1.6 -1,-0.1 116,-0.1 39,-0.1 -0.581 13.9-128.4 -92.3 164.1 42.7 26.6 8.8 166 188 A S S S- 0 0 50 -2,-0.2 36,-0.1 1,-0.2 -1,-0.1 0.435 76.3 -63.4 -87.3 -4.7 44.4 28.0 5.7 167 189 A G S S- 0 0 3 34,-0.0 112,-0.2 38,-0.0 -1,-0.2 -0.963 98.8 -22.5 147.0-154.6 45.4 31.2 7.5 168 190 A P S > S- 0 0 1 0, 0.0 3,-1.7 0, 0.0 2,-0.4 0.595 75.6-160.6 -64.9 -7.8 43.2 34.0 9.0 169 191 A H T 3 - 0 0 1 33,-0.3 35,-0.1 1,-0.2 -104,-0.1 -0.525 61.6 -37.4 61.4-116.3 40.3 32.9 6.8 170 192 A S T 3 S+ 0 0 8 -2,-0.4 -121,-0.3 -3,-0.1 2,-0.3 0.115 116.9 85.2-128.2 22.7 37.9 36.0 6.8 171 193 A N S < S+ 0 0 45 -3,-1.7 106,-0.2 1,-0.1 104,-0.1 -0.925 75.8 32.3-129.0 150.3 38.2 37.2 10.4 172 194 A G S > S+ 0 0 16 -2,-0.3 4,-2.5 104,-0.1 3,-0.3 0.507 72.1 129.6 89.3 7.1 40.7 39.5 12.2 173 195 A Y H > + 0 0 3 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.699 63.6 61.9 -77.5 -14.8 41.3 41.7 9.1 174 196 A S H > S+ 0 0 59 2,-0.2 4,-2.0 3,-0.1 -1,-0.2 0.936 110.7 41.4 -64.3 -45.8 40.6 45.0 10.8 175 197 A L H > S+ 0 0 21 -3,-0.3 4,-2.8 2,-0.2 -2,-0.2 0.898 112.0 56.6 -66.4 -40.5 43.6 44.1 13.0 176 198 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.954 109.0 45.7 -54.4 -48.4 45.5 42.8 10.0 177 199 A R H X S+ 0 0 71 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.906 111.5 51.1 -67.7 -37.4 45.1 46.2 8.2 178 200 A K H X S+ 0 0 134 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.914 110.8 49.6 -60.9 -44.5 46.1 48.2 11.3 179 201 A I H X S+ 0 0 8 -4,-2.8 4,-2.3 1,-0.2 6,-0.3 0.934 113.1 46.7 -57.9 -48.5 49.2 46.0 11.7 180 202 A L H X>S+ 0 0 5 -4,-2.7 5,-1.6 -5,-0.2 4,-0.6 0.890 115.0 46.2 -63.4 -39.9 50.0 46.6 8.0 181 203 A E H <5S+ 0 0 103 -4,-2.7 3,-0.4 -5,-0.2 -2,-0.2 0.929 114.8 44.4 -74.7 -37.7 49.4 50.3 8.1 182 204 A V H <5S+ 0 0 131 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.902 120.4 40.6 -71.3 -39.4 51.3 51.0 11.3 183 205 A S H <5S- 0 0 36 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.512 98.9-136.9 -84.1 -5.9 54.3 48.9 10.4 184 206 A K T <5 - 0 0 189 -4,-0.6 -3,-0.2 -3,-0.4 -4,-0.1 0.917 36.5-158.4 47.4 44.7 54.2 50.1 6.8 185 207 A A < - 0 0 15 -5,-1.6 2,-0.9 -6,-0.3 -1,-0.2 -0.266 19.0-126.4 -61.8 139.8 54.7 46.5 6.0 186 208 A D > - 0 0 96 1,-0.2 3,-1.7 -3,-0.2 10,-0.3 -0.750 17.3-161.3 -81.3 107.5 56.1 45.4 2.6 187 209 A K T 3 S+ 0 0 49 -2,-0.9 10,-2.6 1,-0.3 11,-0.4 0.649 86.2 66.5 -69.3 -11.2 53.5 42.8 1.4 188 210 A N T 3 S+ 0 0 124 8,-0.2 -1,-0.3 7,-0.2 -2,-0.0 0.524 72.7 117.7 -84.0 -10.2 56.2 41.5 -1.0 189 211 A E < - 0 0 72 -3,-1.7 7,-2.4 6,-0.1 2,-0.3 -0.355 66.8-123.5 -55.7 138.3 58.3 40.2 1.8 190 212 A R E +K 195 0E 207 5,-0.2 2,-0.4 6,-0.1 5,-0.2 -0.681 30.8 176.1 -92.2 142.3 58.7 36.4 1.7 191 213 A L E > S-K 194 0E 29 3,-3.1 3,-1.9 -2,-0.3 8,-0.1 -0.977 72.9 -17.9-142.5 121.8 57.8 34.1 4.5 192 214 A A T 3 S- 0 0 84 -2,-0.4 3,-0.1 1,-0.3 64,-0.0 0.839 129.5 -47.3 46.6 44.0 58.0 30.4 4.2 193 215 A G T 3 S+ 0 0 78 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.488 125.0 75.9 84.2 4.4 58.0 30.5 0.4 194 216 A K E < S-K 191 0E 118 -3,-1.9 -3,-3.1 -5,-0.0 -1,-0.2 -0.962 83.3 -99.8-138.9 158.1 55.2 32.9 -0.2 195 217 A T E > -K 190 0E 27 -2,-0.3 4,-2.5 -5,-0.2 -5,-0.2 -0.388 30.9-116.0 -72.8 158.7 54.8 36.6 0.1 196 218 A I H > S+ 0 0 0 -7,-2.4 4,-2.4 -10,-0.3 5,-0.2 0.910 119.2 54.2 -55.8 -44.2 53.1 38.2 3.1 197 219 A G H > S+ 0 0 1 -10,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.922 108.6 49.5 -58.5 -42.3 50.3 39.5 0.8 198 220 A E H > S+ 0 0 106 -11,-0.4 4,-0.9 1,-0.2 -2,-0.2 0.916 110.3 49.0 -61.5 -45.9 49.8 35.9 -0.5 199 221 A H H < S+ 0 0 26 -4,-2.5 3,-0.3 1,-0.2 -1,-0.2 0.892 113.8 46.9 -59.0 -41.5 49.6 34.5 3.0 200 222 A L H < S+ 0 0 0 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.823 115.0 43.9 -79.8 -28.4 47.1 37.1 4.1 201 223 A L H < S+ 0 0 6 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.525 80.3 133.2 -89.5 -3.3 44.8 36.8 1.0 202 224 A A < - 0 0 24 -4,-0.9 -33,-0.3 -3,-0.3 3,-0.1 -0.186 65.0-108.3 -49.7 127.8 44.9 32.9 1.1 203 225 A P - 0 0 45 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.334 34.5 -94.9 -68.4 145.6 41.3 31.8 0.7 204 226 A T - 0 0 3 -35,-0.1 2,-0.1 1,-0.1 -136,-0.1 -0.269 43.8-108.5 -51.8 134.1 39.4 30.3 3.6 205 227 A K - 0 0 66 -38,-0.1 2,-0.5 -3,-0.1 -1,-0.1 -0.420 27.2-137.3 -67.9 136.3 39.5 26.5 3.7 206 228 A I - 0 0 19 -2,-0.1 4,-0.2 1,-0.1 3,-0.2 -0.879 15.7-169.8-100.3 125.7 36.1 24.9 2.7 207 229 A Y > + 0 0 0 -2,-0.5 4,-2.3 -139,-0.2 5,-0.2 0.149 54.0 103.6-104.3 18.7 35.2 22.0 5.0 208 230 A I H > S+ 0 0 4 2,-0.2 4,-2.9 3,-0.2 5,-0.3 0.949 78.0 47.0 -72.7 -49.3 32.2 20.5 3.1 209 231 A K H > S+ 0 0 128 -98,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.951 123.3 35.3 -58.9 -49.2 33.6 17.4 1.5 210 232 A S H > S+ 0 0 0 -4,-0.2 4,-2.5 91,-0.2 -1,-0.2 0.904 117.4 54.0 -71.7 -44.0 35.4 16.2 4.6 211 233 A G H X S+ 0 0 3 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.919 108.5 47.2 -56.5 -49.5 32.6 17.5 7.0 212 234 A L H X S+ 0 0 57 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.884 113.7 48.7 -63.4 -39.1 29.8 15.6 5.2 213 235 A K H X S+ 0 0 84 -4,-1.4 4,-1.6 -5,-0.3 -1,-0.2 0.907 111.5 50.0 -63.9 -46.3 31.8 12.4 5.2 214 236 A L H X S+ 0 0 1 -4,-2.5 4,-1.7 1,-0.2 3,-0.2 0.917 110.5 48.8 -58.4 -45.9 32.7 12.7 8.8 215 237 A I H < S+ 0 0 39 -4,-2.5 5,-0.3 1,-0.2 -1,-0.2 0.861 111.4 51.3 -65.9 -33.5 29.0 13.3 9.9 216 238 A A H < S+ 0 0 84 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.826 119.0 34.6 -69.6 -33.3 28.0 10.3 7.8 217 239 A E H < S+ 0 0 105 -4,-1.6 2,-0.3 -3,-0.2 -2,-0.2 0.544 117.7 40.8-103.7 -11.2 30.5 8.0 9.4 218 240 A H S < S- 0 0 39 -4,-1.7 2,-1.2 -5,-0.1 72,-0.0 -0.891 83.2-102.4-140.0 160.2 30.8 9.2 13.0 219 241 A D - 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0 0 0 -3,-1.9 4,-1.7 45,-0.6 47,-0.3 0.042 52.6 -29.8 73.0-172.9 38.8 34.1 17.1 231 253 A F H > S+ 0 0 0 45,-2.4 4,-1.6 41,-0.3 -1,-0.2 0.887 134.7 53.1 -42.3 -48.9 39.8 30.8 18.7 232 254 A W H 4 S+ 0 0 48 41,-2.6 -1,-0.2 44,-0.3 -2,-0.2 0.887 112.8 39.3 -70.1 -39.5 38.8 32.0 22.2 233 255 A E H < S+ 0 0 97 -4,-1.7 -1,-0.2 40,-0.4 -2,-0.2 0.738 117.7 46.3 -82.1 -26.1 35.3 33.2 21.5 234 256 A N H >< S+ 0 0 2 -4,-1.7 3,-1.6 -5,-0.2 4,-0.2 0.750 92.5 72.7 -95.9 -25.3 34.2 30.4 19.2 235 257 A I G >< S+ 0 0 0 -4,-1.6 3,-1.8 1,-0.3 4,-0.2 0.910 90.3 64.2 -55.2 -43.0 35.4 27.2 20.9 236 258 A P G > S+ 0 0 23 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 0.573 78.6 82.8 -62.4 -7.5 32.6 27.6 23.5 237 259 A R G < S+ 0 0 134 -3,-1.6 -2,-0.1 1,-0.2 -14,-0.1 0.719 90.8 51.5 -65.4 -20.9 29.8 27.2 21.0 238 260 A V G < S+ 0 0 4 -3,-1.8 -1,-0.2 -4,-0.2 -3,-0.1 0.519 94.8 100.3 -87.1 -4.1 30.3 23.4 21.3 239 261 A L < - 0 0 20 -3,-1.4 3,-0.1 -4,-0.2 4,-0.1 -0.723 62.9-142.7 -97.1 123.4 30.0 23.6 25.2 240 262 A P > - 0 0 47 0, 0.0 3,-1.1 0, 0.0 -2,-0.1 -0.336 49.1 -78.8 -60.6 156.2 27.0 22.8 27.4 241 263 A E T 3 S+ 0 0 199 1,-0.2 3,-0.1 -2,-0.0 73,-0.0 -0.242 120.2 30.4 -51.0 141.8 26.4 25.0 30.4 242 264 A G T 3 S+ 0 0 48 1,-0.3 72,-2.4 -3,-0.1 2,-0.3 0.682 103.4 100.1 78.5 17.1 28.8 24.0 33.2 243 265 A T E < -I 313 0D 9 -3,-1.1 2,-0.3 70,-0.3 -1,-0.3 -0.884 50.7-158.3-129.0 166.9 31.6 22.7 31.0 244 266 A K E -I 312 0D 27 68,-2.4 68,-2.5 -2,-0.3 2,-0.7 -0.964 23.7-119.1-140.0 155.2 34.9 23.9 29.6 245 267 A A E -Ij 311 321D 0 75,-3.2 77,-2.5 -2,-0.3 2,-0.9 -0.879 24.2-157.2 -93.0 117.1 37.1 23.1 26.7 246 268 A V E -Ij 310 322D 25 64,-3.0 64,-1.6 -2,-0.7 2,-0.4 -0.855 15.6-156.3 -99.1 108.0 40.5 21.9 28.0 247 269 A I E -Ij 309 323D 0 75,-3.2 77,-3.1 -2,-0.9 2,-1.1 -0.701 13.7-133.1 -93.3 128.9 42.9 22.6 25.2 248 270 A D > - 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0 0 12 -5,-2.1 -1,-0.2 -6,-0.2 2,-0.2 -0.720 36.6-120.9-103.7 139.9 50.1 42.4 19.6 268 290 A T > - 0 0 83 -2,-0.3 4,-2.6 1,-0.1 5,-0.1 -0.478 18.1-125.6 -71.1 152.7 49.4 40.5 22.9 269 291 A T H > S+ 0 0 69 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.903 113.3 61.0 -60.3 -38.7 48.8 36.8 22.8 270 292 A H H > S+ 0 0 117 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.936 107.9 41.4 -53.9 -48.3 45.6 37.7 24.6 271 293 A E H 4 S+ 0 0 84 1,-0.2 3,-0.4 2,-0.2 4,-0.2 0.913 110.8 57.9 -69.5 -41.5 44.4 39.8 21.7 272 294 A M H >X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 3,-1.6 0.936 106.2 48.5 -52.4 -48.3 45.6 37.3 19.1 273 295 A Y H 3< S+ 0 0 29 -4,-2.6 -41,-2.6 1,-0.3 -40,-0.4 0.792 112.9 48.1 -67.2 -26.3 43.5 34.5 20.6 274 296 A R T 3< S+ 0 0 69 -4,-1.1 -1,-0.3 -3,-0.4 -2,-0.2 0.251 122.1 33.6 -95.7 10.7 40.4 36.7 20.7 275 297 A T T <4 S+ 0 0 26 -3,-1.6 -45,-0.6 1,-0.3 -46,-0.3 0.623 113.4 45.1-127.0 -46.1 40.9 37.9 17.1 276 298 A F S < S- 0 0 1 -4,-2.9 -45,-2.4 -5,-0.2 -44,-0.3 -0.714 71.5-124.2-112.5 160.5 42.4 35.1 15.0 277 299 A N > - 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