==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SIGNALING PROTEIN 24-AUG-04 1XA1 . COMPND 2 MOLECULE: REGULATORY PROTEIN BLAR1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR M.S.WILKE,T.L.HILLS,H.Z.ZHANG,H.F.CHAMBERS,N.C.STRYNADKA . 973 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47654.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 671 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 191 19.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 14 1.4 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 . 55 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 260 26.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 2.2 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 8 0 3 1 2 2 4 8 2 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 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 0 PARALLEL BRIDGES PER LADDER . 3 4 4 0 4 0 0 8 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 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 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 8 A N 0 0 129 0, 0.0 2,-0.7 0, 0.0 45,-0.2 0.000 360.0 360.0 360.0 167.8 -18.3 17.0 36.2 2 9 A Y + 0 0 27 43,-2.7 146,-0.0 1,-0.1 126,-0.0 -0.832 360.0 169.9 -86.6 117.2 -14.7 16.5 37.4 3 10 A K + 0 0 181 -2,-0.7 -1,-0.1 2,-0.1 3,-0.1 0.520 26.2 124.9-111.4 -8.4 -13.5 20.1 37.8 4 11 A K - 0 0 112 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 -0.312 67.8-107.7 -59.8 130.9 -10.1 19.7 39.7 5 12 A P - 0 0 84 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.221 19.0-136.8 -58.2 140.7 -7.3 21.4 37.8 6 13 A L - 0 0 34 2,-0.1 4,-0.2 -3,-0.1 -2,-0.0 -0.939 10.9-159.2 -96.5 112.6 -4.8 19.2 36.0 7 14 A H + 0 0 181 -2,-0.7 2,-0.4 2,-0.1 -1,-0.1 0.135 56.7 108.4 -80.6 26.2 -1.4 20.9 36.8 8 15 A N S S- 0 0 20 1,-0.0 2,-2.1 492,-0.0 -2,-0.1 -0.832 74.6-129.8-113.5 137.2 0.2 19.2 33.8 9 16 A D - 0 0 69 -2,-0.4 -2,-0.1 491,-0.1 491,-0.1 -0.557 50.1-173.0 -76.3 76.8 1.4 20.6 30.5 10 17 A Y - 0 0 21 -2,-2.1 2,-0.6 -4,-0.2 27,-0.2 -0.215 25.0-114.8 -81.6 161.4 -0.5 17.8 28.8 11 18 A Q E -a 37 0A 50 25,-2.9 27,-2.1 490,-0.1 2,-0.2 -0.892 25.9-135.2 -98.9 123.3 -0.4 17.0 25.1 12 19 A I E -a 38 0A 9 -2,-0.6 2,-0.3 25,-0.2 27,-0.2 -0.528 24.3-159.5 -72.4 141.8 -3.7 17.4 23.3 13 20 A L E -a 39 0A 15 25,-2.5 27,-0.6 -2,-0.2 2,-0.4 -0.877 20.3-155.7-122.5 153.3 -4.7 14.6 20.9 14 21 A D + 0 0 20 -2,-0.3 3,-0.2 25,-0.1 25,-0.1 -0.904 28.0 155.3-125.5 98.1 -7.0 14.2 18.0 15 22 A K > + 0 0 18 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.050 30.4 124.0-108.9 29.8 -7.9 10.5 17.7 16 23 A S H > + 0 0 55 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.851 69.1 57.5 -59.2 -35.4 -11.2 11.2 15.9 17 24 A K H 4 S+ 0 0 180 -3,-0.2 -1,-0.2 1,-0.2 3,-0.1 0.955 110.4 41.1 -62.7 -50.6 -10.1 8.9 13.0 18 25 A I H 4 S+ 0 0 37 1,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.889 113.4 54.5 -65.7 -36.5 -9.7 5.9 15.2 19 26 A F H >< S+ 0 0 1 -4,-2.4 3,-2.5 1,-0.2 -1,-0.2 0.834 82.6 167.6 -68.4 -30.7 -12.8 6.7 17.2 20 27 A G T 3< S- 0 0 52 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.1 -0.288 70.0 -5.3 59.4-128.6 -14.8 6.9 14.0 21 28 A S T 3 S+ 0 0 111 -3,-0.1 -1,-0.3 -4,-0.1 2,-0.2 0.459 116.3 99.2 -78.6 1.2 -18.5 6.9 14.7 22 29 A N < - 0 0 22 -3,-2.5 2,-0.3 201,-0.2 201,-0.2 -0.630 61.3-148.8 -87.9 146.3 -17.9 6.5 18.5 23 30 A S E +B 222 0A 60 199,-2.4 198,-2.0 -2,-0.2 199,-1.1 -0.852 48.0 77.8-108.6 149.7 -18.0 9.4 20.9 24 31 A G E -B 220 0A 2 -2,-0.3 2,-0.3 196,-0.3 196,-0.2 -0.992 64.1 -83.9 153.4-150.9 -15.9 9.5 24.1 25 32 A S E -B 219 0A 0 194,-2.1 194,-2.1 -2,-0.3 2,-0.4 -0.943 15.1-146.2-151.7 165.0 -12.3 10.2 25.2 26 33 A F E -BC 218 39A 0 13,-1.4 13,-3.1 -2,-0.3 2,-0.4 -0.996 14.1-175.5-139.9 132.8 -8.9 8.8 25.7 27 34 A V E +BC 217 38A 0 190,-2.3 190,-2.0 -2,-0.4 2,-0.3 -0.994 3.5 177.4-130.6 136.3 -6.4 9.6 28.4 28 35 A M E -BC 216 37A 3 9,-2.5 9,-2.2 -2,-0.4 2,-0.4 -0.960 9.5-162.8-133.9 151.2 -2.8 8.4 28.8 29 36 A Y E -BC 215 36A 14 186,-2.4 186,-2.0 -2,-0.3 2,-0.5 -0.975 9.3-149.6-136.1 127.8 -0.1 9.2 31.3 30 37 A S E >> -BC 214 35A 0 5,-2.4 5,-1.3 -2,-0.4 4,-1.1 -0.817 3.1-157.2 -93.6 127.4 3.6 8.5 30.9 31 38 A M T 45S+ 0 0 62 182,-2.6 3,-0.2 -2,-0.5 -1,-0.2 0.922 92.7 48.8 -66.6 -44.4 5.4 7.8 34.2 32 39 A K T 45S+ 0 0 134 181,-0.3 -1,-0.2 1,-0.2 182,-0.1 0.874 120.4 35.6 -68.8 -36.4 8.8 8.8 32.9 33 40 A K T 45S- 0 0 124 2,-0.2 -1,-0.2 0, 0.0 -2,-0.2 0.581 95.6-136.0 -91.1 -11.2 7.7 12.0 31.3 34 41 A D T <5 + 0 0 96 -4,-1.1 2,-0.4 1,-0.2 -3,-0.2 0.963 60.0 138.4 47.1 57.4 5.1 12.9 33.9 35 42 A K E < - C 0 30A 32 -5,-1.3 -5,-2.4 -27,-0.1 2,-0.3 -0.995 47.1-149.1-140.1 129.4 2.9 13.9 31.0 36 43 A Y E - C 0 29A 12 -2,-0.4 -25,-2.9 -7,-0.2 2,-0.4 -0.647 6.9-160.3 -89.5 154.4 -0.8 13.4 30.2 37 44 A Y E -aC 11 28A 32 -9,-2.2 -9,-2.5 -2,-0.3 2,-0.4 -0.992 16.6-172.2-135.0 124.5 -2.1 13.0 26.7 38 45 A I E -aC 12 27A 0 -27,-2.1 -25,-2.5 -2,-0.4 2,-0.5 -0.986 20.9-163.9-134.2 126.1 -5.8 13.7 26.3 39 46 A Y E S+aC 13 26A 22 -13,-3.1 -13,-1.4 -2,-0.4 -25,-0.1 -0.948 86.3 1.7-102.2 123.8 -8.3 13.3 23.4 40 47 A N S > S- 0 0 47 -27,-0.6 4,-2.1 -2,-0.5 -1,-0.2 0.997 73.1-168.6 63.8 72.7 -11.5 15.3 24.1 41 48 A E H > S+ 0 0 44 -3,-0.3 4,-0.7 1,-0.2 107,-0.1 0.861 80.7 52.1 -63.5 -40.7 -10.6 16.9 27.4 42 49 A K H >4 S+ 0 0 169 1,-0.2 3,-1.0 2,-0.2 4,-0.3 0.942 113.8 45.1 -61.6 -46.9 -14.1 18.3 28.2 43 50 A E H >4 S+ 0 0 40 1,-0.2 3,-1.4 2,-0.2 104,-0.3 0.838 103.9 63.8 -63.1 -34.3 -15.6 14.8 27.7 44 51 A S H 3< S+ 0 0 0 -4,-2.1 104,-2.6 1,-0.3 105,-0.5 0.698 101.2 53.3 -63.2 -20.7 -12.7 13.2 29.7 45 52 A R T << S+ 0 0 29 -3,-1.0 -43,-2.7 -4,-0.7 2,-0.3 0.506 83.8 107.1 -93.9 -5.6 -14.0 15.2 32.7 46 53 A K < - 0 0 89 -3,-1.4 101,-0.5 -4,-0.3 2,-0.4 -0.547 69.8-128.1 -73.9 133.9 -17.6 13.9 32.4 47 54 A R E +G 146 0B 67 -2,-0.3 2,-0.3 99,-0.2 99,-0.3 -0.676 33.6 166.9 -93.9 135.4 -18.5 11.3 35.1 48 55 A Y E -G 145 0B 33 97,-2.4 97,-2.6 -2,-0.4 152,-0.0 -0.949 45.6 -81.8-138.0 159.3 -20.0 7.9 34.3 49 56 A S - 0 0 3 -2,-0.3 95,-0.2 95,-0.2 89,-0.1 -0.396 34.2-143.3 -61.9 136.1 -20.6 4.6 36.0 50 57 A P > - 0 0 0 0, 0.0 3,-1.9 0, 0.0 -1,-0.2 0.679 28.1-175.5 -74.7 -17.4 -17.4 2.6 36.1 51 58 A N G > - 0 0 1 87,-1.6 3,-2.0 1,-0.3 4,-0.2 -0.239 68.1 -9.6 47.5-137.6 -19.3 -0.7 35.6 52 59 A S G > S+ 0 0 8 1,-0.3 3,-1.5 139,-0.2 4,-0.3 0.601 119.6 81.0 -73.3 -6.2 -16.8 -3.6 35.8 53 60 A T G X S+ 0 0 0 -3,-1.9 3,-1.7 1,-0.2 4,-0.4 0.825 83.4 68.5 -60.9 -24.6 -13.7 -1.5 35.7 54 61 A Y G X> S+ 0 0 0 -3,-2.0 4,-2.5 1,-0.3 3,-0.7 0.696 75.9 81.6 -69.5 -15.0 -14.5 -1.1 39.5 55 62 A K H <> S+ 0 0 2 -3,-1.5 4,-2.3 1,-0.2 -1,-0.3 0.775 82.2 65.0 -56.6 -26.9 -13.6 -4.8 39.9 56 63 A I H <> S+ 0 0 0 -3,-1.7 4,-2.0 -4,-0.3 -1,-0.2 0.938 107.7 39.7 -55.0 -47.9 -10.0 -3.4 40.0 57 64 A Y H <> S+ 0 0 0 -3,-0.7 4,-2.7 -4,-0.4 5,-0.2 0.899 112.4 53.3 -75.5 -42.4 -10.9 -1.7 43.2 58 65 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.911 110.2 50.1 -56.9 -42.6 -13.0 -4.4 44.7 59 66 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.935 111.1 48.4 -59.8 -48.0 -10.1 -6.8 44.1 60 67 A M H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.920 113.8 46.1 -58.4 -44.7 -7.7 -4.3 45.8 61 68 A F H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 6,-0.3 0.900 110.6 53.9 -67.5 -41.5 -10.1 -3.9 48.8 62 69 A G H <>S+ 0 0 0 -4,-2.7 5,-2.1 -5,-0.2 6,-1.5 0.879 114.1 41.8 -54.2 -43.4 -10.5 -7.7 49.0 63 70 A L H ><5S+ 0 0 13 -4,-2.2 3,-1.3 3,-0.2 -2,-0.2 0.925 114.2 50.6 -70.1 -46.1 -6.8 -8.1 49.2 64 71 A D H 3<5S+ 0 0 35 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.858 114.2 44.5 -61.8 -39.1 -6.3 -5.2 51.6 65 72 A R T 3<5S- 0 0 101 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.387 112.9-119.3 -86.0 1.5 -8.9 -6.6 53.9 66 73 A H T < 5S+ 0 0 136 -3,-1.3 -3,-0.2 2,-0.3 -4,-0.1 0.716 75.4 131.0 63.7 24.0 -7.6 -10.2 53.6 67 74 A I S S- 0 0 126 1,-0.1 3,-2.1 0, 0.0 4,-0.5 -0.987 74.9-147.1-115.9 125.4 -21.3 -18.6 30.2 85 92 A D G > S+ 0 0 128 -2,-0.5 3,-0.6 1,-0.3 -1,-0.1 0.701 95.0 73.1 -65.9 -18.7 -19.7 -21.9 31.4 86 93 A A G 3 S+ 0 0 36 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.722 99.3 47.4 -60.9 -25.1 -16.6 -19.9 32.5 87 94 A W G < S+ 0 0 35 -3,-2.1 2,-1.3 1,-0.2 -1,-0.2 0.609 93.2 81.6 -88.7 -16.5 -18.8 -18.6 35.4 88 95 A N S < S+ 0 0 19 -3,-0.6 2,-0.3 -4,-0.5 -1,-0.2 -0.412 89.4 50.5 -91.4 57.7 -20.1 -22.1 36.3 89 96 A K S S- 0 0 119 -2,-1.3 -11,-0.1 -3,-0.1 -3,-0.0 -0.967 98.2 -62.2-175.2 166.3 -17.1 -23.2 38.3 90 97 A E - 0 0 98 -2,-0.3 2,-0.3 -13,-0.1 -14,-0.2 -0.276 54.4-159.1 -61.0 152.2 -14.8 -22.2 41.2 91 98 A Q B -H 75 0C 2 -16,-2.0 -16,-2.3 -18,-0.1 2,-0.3 -0.907 15.5-159.9-131.5 156.3 -12.8 -19.1 40.5 92 99 A D > - 0 0 48 -2,-0.3 4,-2.7 -18,-0.2 5,-0.3 -0.755 48.5 -87.8-122.1-179.3 -9.7 -17.4 41.7 93 100 A L H > S+ 0 0 1 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.912 125.6 50.9 -56.4 -42.0 -8.7 -13.8 41.4 94 101 A N H > S+ 0 0 75 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.931 115.1 39.3 -64.3 -46.3 -7.1 -14.3 38.0 95 102 A T H > S+ 0 0 46 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.861 115.8 52.8 -73.9 -33.8 -10.0 -16.2 36.4 96 103 A A H X>S+ 0 0 0 -4,-2.7 5,-2.3 2,-0.2 4,-0.5 0.905 113.6 43.2 -64.2 -43.3 -12.6 -14.0 38.0 97 104 A M H ><5S+ 0 0 5 -4,-2.5 3,-0.8 -5,-0.3 -2,-0.2 0.951 114.7 49.8 -68.1 -48.9 -10.9 -10.8 36.7 98 105 A Q H 3<5S+ 0 0 147 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.875 121.6 33.2 -55.4 -44.3 -10.3 -12.3 33.2 99 106 A N H 3<5S- 0 0 63 -4,-2.2 -1,-0.2 -5,-0.2 3,-0.2 0.365 104.9-125.9-101.8 7.6 -13.9 -13.4 32.8 100 107 A S T <<5 - 0 0 24 -3,-0.8 2,-1.1 -4,-0.5 -3,-0.2 0.909 33.4-165.5 52.3 51.3 -15.4 -10.5 34.8 101 108 A V >>< - 0 0 0 -5,-2.3 4,-1.3 1,-0.2 3,-0.9 -0.539 8.6-164.4 -80.1 98.3 -17.2 -13.0 37.0 102 109 A N H 3> S+ 0 0 42 -2,-1.1 4,-2.7 1,-0.3 5,-0.2 0.842 82.2 57.5 -53.0 -42.0 -19.8 -10.9 38.9 103 110 A W H 3> S+ 0 0 12 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.863 104.1 53.7 -65.5 -32.7 -20.6 -13.3 41.6 104 111 A Y H <> S+ 0 0 0 -3,-0.9 4,-1.8 2,-0.2 -1,-0.2 0.947 114.2 40.2 -61.6 -51.0 -17.0 -13.5 42.7 105 112 A F H X S+ 0 0 1 -4,-1.3 4,-2.8 1,-0.2 -2,-0.2 0.811 111.8 57.4 -71.8 -30.1 -16.7 -9.7 43.1 106 113 A E H X S+ 0 0 67 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.896 105.6 51.0 -63.5 -39.1 -20.2 -9.5 44.6 107 114 A R H X S+ 0 0 79 -4,-2.0 4,-0.7 -5,-0.2 -2,-0.2 0.916 111.4 47.4 -67.7 -42.1 -19.1 -11.9 47.4 108 115 A I H >< S+ 0 0 0 -4,-1.8 3,-1.7 1,-0.2 4,-0.4 0.976 113.6 48.1 -56.8 -53.2 -16.1 -9.7 48.0 109 116 A S H >< S+ 0 0 6 -4,-2.8 3,-1.9 1,-0.3 -2,-0.2 0.869 103.6 60.3 -59.9 -36.6 -18.2 -6.6 48.1 110 117 A D H 3< S+ 0 0 134 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.689 104.7 51.9 -66.5 -18.8 -20.8 -8.2 50.4 111 118 A Q T << S+ 0 0 105 -3,-1.7 -1,-0.3 -4,-0.7 -2,-0.2 0.444 89.6 96.1 -92.9 -4.5 -18.0 -8.6 53.0 112 119 A I S < S- 0 0 6 -3,-1.9 -50,-0.0 -4,-0.4 5,-0.0 -0.794 73.1-130.0 -96.0 119.7 -16.9 -5.0 52.9 113 120 A P > - 0 0 48 0, 0.0 4,-1.8 0, 0.0 3,-0.4 -0.323 17.4-126.6 -61.6 140.3 -18.2 -2.5 55.5 114 121 A K H > S+ 0 0 113 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.853 107.8 59.0 -57.9 -36.0 -19.5 0.7 54.1 115 122 A N H > S+ 0 0 119 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.896 105.4 49.6 -63.1 -37.5 -17.3 2.8 56.4 116 123 A Y H > S+ 0 0 20 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.922 111.6 47.5 -65.9 -45.3 -14.2 1.2 54.9 117 124 A T H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 5,-0.3 0.940 111.0 51.4 -61.8 -47.6 -15.3 1.7 51.3 118 125 A A H X S+ 0 0 47 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.894 110.5 49.4 -55.3 -43.4 -16.2 5.4 52.0 119 126 A T H X S+ 0 0 61 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.909 112.9 47.0 -62.1 -43.6 -12.7 5.9 53.6 120 127 A Q H X S+ 0 0 7 -4,-2.2 4,-3.0 2,-0.2 5,-0.2 0.922 111.0 49.8 -67.9 -43.7 -10.9 4.4 50.6 121 128 A L H X>S+ 0 0 0 -4,-2.9 5,-2.1 1,-0.2 4,-0.9 0.884 112.3 49.7 -67.1 -33.5 -12.9 6.3 48.0 122 129 A K H ><5S+ 0 0 145 -4,-2.0 3,-0.6 -5,-0.3 -2,-0.2 0.962 114.6 42.8 -63.9 -51.1 -12.1 9.5 49.9 123 130 A Q H 3<5S+ 0 0 118 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.885 118.2 45.8 -62.0 -40.0 -8.4 8.7 50.0 124 131 A L H 3<5S- 0 0 17 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.631 102.9-131.5 -77.4 -15.2 -8.3 7.5 46.4 125 132 A N T <<5 - 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0 0 118 -2,-0.3 2,-0.3 -13,-0.1 -14,-0.2 -0.203 54.6-159.2 -49.4 144.3 18.9 102.0 42.1 337 98 B Q B -P 321 0F 2 -16,-2.1 -16,-2.7 4,-0.0 2,-0.2 -0.965 14.1-164.8-127.1 150.5 17.1 98.8 41.0 338 99 B D > - 0 0 51 -2,-0.3 4,-2.8 -18,-0.3 5,-0.3 -0.653 47.8 -90.5-115.3-176.7 13.9 97.0 42.0 339 100 B L H > S+ 0 0 0 -2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.930 125.9 50.7 -62.6 -40.3 13.1 93.3 41.2 340 101 B N H > S+ 0 0 73 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.924 115.5 39.3 -64.9 -47.7 11.4 94.3 37.9 341 102 B T H > S+ 0 0 49 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.905 116.6 51.6 -69.6 -37.7 14.3 96.5 36.6 342 103 B A H <>S+ 0 0 0 -4,-2.8 5,-1.8 2,-0.2 4,-0.4 0.880 113.3 44.5 -66.0 -38.2 17.0 94.1 37.9 343 104 B M H <5S+ 0 0 5 -4,-2.4 3,-0.5 -5,-0.3 -1,-0.2 0.918 114.3 49.6 -71.5 -41.3 15.3 91.1 36.2 344 105 B Q H <5S+ 0 0 150 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.872 120.8 33.7 -66.0 -39.9 14.7 93.0 33.0 345 106 B N T <5S- 0 0 62 -4,-2.4 -1,-0.2 -5,-0.1 3,-0.2 0.334 103.7-126.6-103.2 6.8 18.3 94.2 32.7 346 107 B S T 5 - 0 0 22 -3,-0.5 2,-0.9 -4,-0.4 -3,-0.2 0.899 34.3-169.5 50.4 48.6 19.9 91.1 34.2 347 108 B V >>< - 0 0 0 -5,-1.8 4,-1.2 -6,-0.2 3,-0.7 -0.595 10.0-161.6 -75.7 106.0 21.7 93.2 36.8 348 109 B N H 3> S+ 0 0 42 -2,-0.9 4,-2.7 1,-0.2 5,-0.2 0.868 82.4 59.5 -56.4 -41.6 24.2 90.9 38.5 349 110 B W H 3> S+ 0 0 12 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.842 101.7 55.2 -64.9 -31.2 24.9 93.0 41.6 350 111 B Y H <> S+ 0 0 0 -3,-0.7 4,-1.7 2,-0.2 -1,-0.2 0.943 112.6 41.1 -63.1 -49.4 21.3 93.0 42.6 351 112 B F H X S+ 0 0 0 -4,-1.2 4,-2.9 1,-0.2 -2,-0.2 0.840 112.5 55.2 -74.6 -29.5 21.1 89.2 42.6 352 113 B E H X S+ 0 0 66 -4,-2.7 4,-2.8 2,-0.2 -1,-0.2 0.902 105.5 53.1 -62.8 -42.9 24.5 88.8 44.2 353 114 B R H < S+ 0 0 73 -4,-2.3 4,-0.5 -5,-0.2 -2,-0.2 0.895 112.8 44.9 -61.0 -39.8 23.3 91.0 47.0 354 115 B I H >< S+ 0 0 0 -4,-1.7 3,-1.8 2,-0.2 4,-0.4 0.975 113.9 48.6 -61.1 -55.3 20.3 88.7 47.5 355 116 B S H >< S+ 0 0 2 -4,-2.9 3,-1.9 1,-0.3 -2,-0.2 0.864 102.8 61.2 -58.2 -39.9 22.4 85.5 47.2 356 117 B D T 3< S+ 0 0 124 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.693 104.8 50.4 -63.3 -18.3 25.0 86.8 49.7 357 118 B Q T < S+ 0 0 109 -3,-1.8 -1,-0.3 -4,-0.5 -2,-0.2 0.484 91.2 92.9 -95.4 -4.4 22.2 86.9 52.3 358 119 B I S < S- 0 0 4 -3,-1.9 -50,-0.0 -4,-0.4 2,-0.0 -0.820 78.6-122.8 -97.1 122.8 20.9 83.4 51.7 359 120 B P >> - 0 0 56 0, 0.0 4,-2.0 0, 0.0 3,-0.6 -0.340 16.1-126.3 -61.9 139.1 22.4 80.6 53.9 360 121 B K H 3> S+ 0 0 107 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.887 110.0 54.1 -49.0 -45.1 24.0 77.8 52.0 361 122 B N H 3> S+ 0 0 132 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.813 105.7 53.2 -66.6 -32.8 21.8 75.2 53.8 362 123 B Y H <> S+ 0 0 27 -3,-0.6 4,-2.5 2,-0.2 -1,-0.2 0.947 111.3 45.4 -63.6 -50.3 18.6 77.0 52.8 363 124 B T H X S+ 0 0 0 -4,-2.0 4,-2.9 1,-0.2 5,-0.2 0.932 111.4 52.6 -60.3 -43.8 19.7 76.9 49.2 364 125 B A H X S+ 0 0 44 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.906 109.2 50.1 -59.0 -42.8 20.7 73.3 49.4 365 126 B T H X S+ 0 0 66 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.918 112.3 47.1 -62.2 -47.3 17.3 72.4 50.8 366 127 B Q H X S+ 0 0 9 -4,-2.5 4,-2.9 2,-0.2 5,-0.2 0.928 110.9 50.2 -59.2 -48.2 15.4 74.3 48.1 367 128 B L H X>S+ 0 0 1 -4,-2.9 5,-2.4 1,-0.2 4,-0.9 0.887 112.0 48.9 -64.1 -36.2 17.5 72.7 45.3 368 129 B K H ><5S+ 0 0 147 -4,-2.2 3,-0.5 -5,-0.2 -1,-0.2 0.941 113.9 45.8 -63.6 -47.2 16.9 69.2 46.7 369 130 B Q H 3<5S+ 0 0 123 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.873 118.6 42.4 -65.0 -35.2 13.1 69.9 47.0 370 131 B L H 3<5S- 0 0 18 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.580 103.5-130.7 -84.9 -12.6 13.0 71.4 43.5 371 132 B N T <<5 - 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