==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE REGULATOR/ANTIBIOTIC 05-JAN-11 3Q81 . COMPND 2 MOLECULE: BETA-LACTAMASE REGULATORY PROTEIN BLAR1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR O.Y.BORBULEVYCH,S.MOBASHERY,B.M.BAKER . 504 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24233.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 341 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 20.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 8 1.6 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 . 28 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 128 25.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 2 0 2 0 1 1 2 4 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 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 . 5 2 2 0 2 0 0 4 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 0 0 0 0 0 0 0 1 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 Q 0 0 193 0, 0.0 2,-0.1 0, 0.0 147,-0.0 0.000 360.0 360.0 360.0 -31.4 7.5 12.7 34.8 2 3 A S > - 0 0 58 1,-0.0 3,-1.1 0, 0.0 4,-0.2 -0.411 360.0 -91.9-109.2-172.7 6.3 16.3 33.9 3 4 A I T 3 S+ 0 0 159 1,-0.3 3,-0.2 -2,-0.1 -1,-0.0 0.634 122.6 44.9 -74.5 -18.3 3.5 18.7 34.5 4 5 A T T > S+ 0 0 58 1,-0.1 3,-0.8 2,-0.1 -1,-0.3 0.233 86.2 96.4-111.1 11.6 1.6 17.7 31.3 5 6 A D T < S+ 0 0 15 -3,-1.1 129,-0.2 1,-0.2 -1,-0.1 0.593 84.2 45.1 -82.7 -11.4 2.0 13.9 31.7 6 7 A Y T 3 S+ 0 0 133 -3,-0.2 47,-2.2 -4,-0.2 2,-0.3 0.249 110.8 61.2-111.6 10.9 -1.3 13.2 33.4 7 8 A N B < -A 52 0A 83 -3,-0.8 2,-0.6 45,-0.3 45,-0.2 -0.997 56.8-152.7-151.8 135.9 -3.4 15.3 31.0 8 9 A Y + 0 0 26 43,-2.4 146,-0.1 -2,-0.3 -3,-0.1 -0.936 25.4 163.0-110.2 118.5 -4.4 15.7 27.4 9 10 A K + 0 0 156 -2,-0.6 -1,-0.1 -5,-0.1 3,-0.1 0.498 25.3 125.2-118.9 -5.7 -5.3 19.3 26.7 10 11 A K - 0 0 120 1,-0.1 -2,-0.0 3,-0.0 3,-0.0 -0.400 66.4-110.2 -61.9 124.0 -5.3 19.7 22.9 11 12 A P - 0 0 81 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 -0.192 22.7-120.3 -55.3 141.0 -8.6 21.1 21.6 12 13 A L - 0 0 26 1,-0.1 4,-0.1 -3,-0.1 30,-0.0 -0.805 24.6-170.9 -82.7 121.2 -10.9 18.9 19.7 13 14 A H + 0 0 150 -2,-0.7 -1,-0.1 2,-0.1 2,-0.1 0.551 59.0 86.9 -88.4 -5.5 -11.3 20.6 16.3 14 15 A N S S- 0 0 46 1,-0.1 2,-0.2 -3,-0.0 27,-0.1 -0.345 93.2 -86.8 -91.0 164.6 -14.0 18.2 15.3 15 16 A D E -b 41 0B 125 25,-0.7 27,-2.2 24,-0.2 2,-0.3 -0.515 54.7-172.6 -57.1 136.4 -17.8 18.2 15.8 16 17 A Y E -b 42 0B 145 25,-0.2 2,-0.4 -2,-0.2 27,-0.2 -0.962 19.7-153.1-137.9 159.5 -18.5 16.6 19.2 17 18 A Q E -b 43 0B 105 25,-1.8 27,-2.6 -2,-0.3 2,-0.4 -0.997 17.1-135.1-133.7 125.7 -21.6 15.5 21.2 18 19 A I E -b 44 0B 107 -2,-0.4 2,-0.2 25,-0.2 27,-0.2 -0.700 26.7-159.3 -83.3 127.9 -21.7 15.2 24.9 19 20 A L - 0 0 18 25,-2.8 27,-0.5 -2,-0.4 2,-0.5 -0.647 17.6-144.1-102.2 160.1 -23.4 12.0 26.2 20 21 A D + 0 0 123 -2,-0.2 3,-0.2 25,-0.1 25,-0.1 -0.850 37.2 148.0-122.5 96.6 -25.0 10.9 29.4 21 22 A K > + 0 0 29 -2,-0.5 4,-1.9 1,-0.1 3,-0.4 -0.023 29.1 122.4-111.7 29.9 -24.1 7.3 30.1 22 23 A S H > S+ 0 0 51 1,-0.2 4,-1.7 2,-0.2 6,-0.1 0.744 70.6 54.9 -66.8 -28.3 -24.1 7.5 33.9 23 24 A K H 4 S+ 0 0 180 -3,-0.2 -1,-0.2 2,-0.2 4,-0.1 0.856 108.3 48.5 -72.1 -36.4 -26.8 4.9 34.4 24 25 A I H 4 S+ 0 0 31 -3,-0.4 -2,-0.2 1,-0.2 -1,-0.2 0.897 112.7 48.8 -69.9 -39.0 -24.8 2.3 32.4 25 26 A F H >< S+ 0 0 1 -4,-1.9 3,-2.0 1,-0.2 2,-0.2 0.862 85.4 168.9 -66.6 -34.8 -21.6 3.2 34.4 26 27 A G T 3< - 0 0 53 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.1 -0.429 69.7 -7.6 63.5-119.8 -23.6 2.8 37.7 27 28 A S T 3 S+ 0 0 106 -2,-0.2 -1,-0.3 -3,-0.1 2,-0.2 0.326 116.6 95.5 -92.2 4.2 -21.2 2.9 40.6 28 29 A N < - 0 0 27 -3,-2.0 2,-0.4 202,-0.2 202,-0.3 -0.632 67.1-141.4 -88.4 155.1 -18.1 2.7 38.4 29 30 A S E +C 229 0B 51 200,-2.6 199,-2.1 -2,-0.2 200,-1.4 -0.950 48.1 79.0-115.7 142.2 -16.3 5.9 37.5 30 31 A G E -C 227 0B 1 -2,-0.4 2,-0.3 197,-0.3 197,-0.2 -0.989 60.5 -83.5 165.6-146.7 -14.8 6.7 34.2 31 32 A S E -C 226 0B 0 195,-1.8 195,-2.4 -2,-0.3 2,-0.4 -0.934 15.0-146.6-148.2 163.8 -15.5 7.9 30.6 32 33 A F E -CD 225 45B 0 13,-1.8 13,-2.7 -2,-0.3 2,-0.4 -0.998 14.3-175.3-136.0 135.6 -16.5 6.7 27.1 33 34 A V E +CD 224 44B 0 191,-2.6 191,-2.6 -2,-0.4 2,-0.3 -0.996 3.1 178.1-130.0 135.7 -15.4 8.1 23.8 34 35 A M E -CD 223 43B 5 9,-2.1 9,-2.3 -2,-0.4 2,-0.4 -0.999 10.0-162.8-134.3 142.5 -16.6 7.1 20.3 35 36 A Y E -CD 222 42B 14 187,-2.9 187,-1.9 -2,-0.3 2,-0.5 -0.982 8.6-152.0-119.2 135.8 -15.6 8.4 16.8 36 37 A S E >> -CD 221 41B 3 5,-2.2 4,-1.6 -2,-0.4 5,-1.2 -0.934 4.7-154.2-105.8 121.5 -17.7 7.9 13.7 37 38 A M T 45S+ 0 0 67 183,-2.6 -1,-0.1 -2,-0.5 184,-0.1 0.898 95.7 46.9 -54.1 -43.7 -15.8 7.8 10.3 38 39 A A T 45S+ 0 0 78 182,-0.3 -1,-0.2 1,-0.2 183,-0.1 0.840 119.6 38.0 -75.5 -33.2 -18.8 8.9 8.3 39 40 A A T 45S- 0 0 46 2,-0.2 -1,-0.2 -24,-0.0 -2,-0.2 0.672 93.0-142.5 -84.2 -19.4 -19.8 11.7 10.6 40 41 A D T <5 + 0 0 79 -4,-1.6 -25,-0.7 1,-0.2 2,-0.3 0.953 62.2 126.7 45.7 53.5 -16.2 12.8 11.4 41 42 A A E < -bD 15 36B 10 -5,-1.2 -5,-2.2 -27,-0.1 2,-0.3 -0.995 56.9-134.9-143.9 147.7 -17.5 13.4 14.9 42 43 A Y E -bD 16 35B 4 -27,-2.2 -25,-1.8 -2,-0.3 2,-0.4 -0.730 6.9-161.2-104.3 148.8 -16.8 12.4 18.5 43 44 A Y E -bD 17 34B 48 -9,-2.3 -9,-2.1 -2,-0.3 2,-0.4 -0.993 20.6-175.6-129.5 115.0 -19.4 11.3 21.2 44 45 A I E -bD 18 33B 0 -27,-2.6 -25,-2.8 -2,-0.4 2,-0.5 -0.978 21.6-164.1-125.8 124.7 -18.0 11.7 24.7 45 46 A Y E S+ D 0 32B 37 -13,-2.7 -13,-1.8 -2,-0.4 -25,-0.1 -0.931 85.7 6.2 -94.4 130.5 -19.4 10.8 28.1 46 47 A N S > S- 0 0 62 -27,-0.5 4,-2.2 -2,-0.5 -1,-0.2 0.992 73.9-170.3 62.2 70.8 -17.4 12.5 31.0 47 48 A E T 4 S+ 0 0 71 -3,-0.3 4,-0.5 2,-0.2 107,-0.1 0.835 80.0 49.7 -61.8 -43.9 -15.2 14.8 28.9 48 49 A K T >4 S+ 0 0 151 1,-0.2 3,-1.3 2,-0.2 4,-0.3 0.941 113.5 46.9 -60.2 -49.8 -12.9 16.0 31.7 49 50 A E G >4 S+ 0 0 24 1,-0.2 3,-1.4 2,-0.2 104,-0.3 0.854 104.4 62.9 -63.7 -31.5 -12.3 12.5 32.9 50 51 A S G 3< S+ 0 0 0 -4,-2.2 104,-2.8 1,-0.3 105,-0.4 0.634 100.3 54.6 -69.4 -13.3 -11.7 11.4 29.2 51 52 A R G < S+ 0 0 30 -3,-1.3 -43,-2.4 -4,-0.5 2,-0.3 0.484 82.3 103.7 -99.0 -4.6 -8.7 13.7 29.1 52 53 A K B < S-A 7 0A 72 -3,-1.4 101,-0.6 -4,-0.3 2,-0.4 -0.619 71.7-128.8 -76.9 136.3 -6.9 12.2 32.2 53 54 A R E +O 152 0C 29 -47,-2.2 2,-0.3 -2,-0.3 99,-0.3 -0.717 31.5 173.2 -92.6 135.7 -4.0 10.0 31.3 54 55 A Y E -O 151 0C 46 97,-2.9 97,-2.9 -2,-0.4 153,-0.0 -0.914 43.6 -81.5-133.2 157.2 -3.7 6.5 32.6 55 56 A S - 0 0 1 -2,-0.3 95,-0.2 95,-0.3 89,-0.1 -0.366 34.8-144.4 -52.4 131.7 -1.4 3.6 32.0 56 57 A P > + 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.728 29.3 179.2 -76.0 -18.1 -2.7 1.7 29.0 57 58 A N G > - 0 0 8 87,-1.5 3,-1.7 1,-0.2 4,-0.2 -0.270 69.4 -2.9 46.2-127.2 -1.7 -1.8 30.4 58 59 A S G > S+ 0 0 18 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.632 121.7 75.4 -73.5 -12.5 -2.7 -4.5 27.9 59 60 A T G X S+ 0 0 0 -3,-1.8 3,-1.7 1,-0.3 4,-0.4 0.822 85.2 67.1 -65.9 -24.8 -4.3 -2.1 25.4 60 61 A Y G X> S+ 0 0 0 -3,-1.7 4,-2.5 1,-0.3 3,-0.7 0.659 78.5 80.6 -69.4 -14.7 -0.7 -1.2 24.5 61 62 A K H <> S+ 0 0 1 -3,-1.3 4,-2.4 1,-0.2 -1,-0.3 0.760 80.7 66.4 -61.1 -23.3 -0.4 -4.7 23.1 62 63 A I H <> S+ 0 0 0 -3,-1.7 4,-1.9 -4,-0.2 -1,-0.2 0.922 108.4 38.9 -55.6 -44.6 -2.2 -3.3 20.0 63 64 A Y H <> S+ 0 0 0 -3,-0.7 4,-2.7 -4,-0.4 -2,-0.2 0.874 112.4 53.8 -81.0 -38.5 0.9 -1.2 19.4 64 65 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.918 111.1 49.2 -60.4 -42.4 3.4 -3.8 20.4 65 66 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.925 112.1 47.3 -55.6 -47.8 1.7 -6.1 17.8 66 67 A M H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.889 114.1 47.6 -67.0 -34.3 1.9 -3.4 15.2 67 68 A F H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 6,-0.2 0.913 111.0 50.1 -71.9 -41.4 5.6 -2.7 16.0 68 69 A G H <>S+ 0 0 0 -4,-2.7 5,-2.5 1,-0.2 6,-1.6 0.863 114.2 46.2 -65.7 -34.3 6.5 -6.4 16.0 69 70 A L H ><5S+ 0 0 11 -4,-2.2 3,-1.1 3,-0.2 -2,-0.2 0.915 112.3 50.4 -68.6 -45.2 4.8 -6.7 12.6 70 71 A D H 3<5S+ 0 0 37 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.815 115.2 42.3 -63.8 -34.8 6.5 -3.5 11.3 71 72 A R T 3<5S- 0 0 101 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.328 112.5-117.7 -97.0 6.3 9.9 -4.7 12.3 72 73 A H T < 5S+ 0 0 142 -3,-1.1 -3,-0.2 2,-0.2 -4,-0.1 0.770 74.7 132.8 61.5 29.9 9.3 -8.3 11.1 73 74 A I S > S- 0 0 117 1,-0.1 3,-2.0 0, 0.0 4,-0.6 -0.985 74.1-148.3-122.4 123.1 -3.3 -19.4 33.8 91 92 A D T 34 S+ 0 0 121 -2,-0.4 3,-0.3 1,-0.3 -1,-0.1 0.679 93.7 71.5 -62.7 -19.4 -2.9 -22.5 31.6 92 93 A A T 34 S+ 0 0 30 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.692 101.5 46.6 -67.7 -22.6 -3.6 -20.4 28.4 93 94 A W T <4 S+ 0 0 32 -3,-2.0 2,-1.3 1,-0.2 -1,-0.2 0.680 94.0 79.1 -87.0 -25.4 -0.2 -18.8 29.0 94 95 A N S < S+ 0 0 20 -4,-0.6 2,-0.3 -3,-0.3 -1,-0.2 -0.199 91.4 54.7 -82.6 45.6 1.6 -22.1 29.6 95 96 A K S S- 0 0 118 -2,-1.3 -11,-0.1 -3,-0.2 -3,-0.0 -0.957 97.6 -62.2-160.8 171.1 1.9 -23.1 25.9 96 97 A E - 0 0 105 -2,-0.3 2,-0.3 -13,-0.1 -14,-0.2 -0.273 56.2-160.7 -58.5 146.5 3.1 -22.0 22.4 97 98 A Q B -P 81 0D 3 -16,-2.2 -16,-2.1 4,-0.0 2,-0.3 -0.925 18.0-163.1-127.0 159.6 1.3 -18.9 21.2 98 99 A D > - 0 0 52 -2,-0.3 4,-2.6 -18,-0.2 5,-0.3 -0.783 48.9 -89.6-122.4-178.0 0.7 -17.0 18.0 99 100 A L H > S+ 0 0 0 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.917 126.7 50.0 -56.4 -43.1 -0.5 -13.4 17.6 100 101 A N H > S+ 0 0 75 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.900 114.0 41.0 -63.0 -47.1 -4.1 -14.5 17.7 101 102 A T H > S+ 0 0 48 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.883 116.5 51.0 -70.5 -35.1 -3.9 -16.7 20.9 102 103 A A H <>S+ 0 0 0 -4,-2.6 5,-2.2 2,-0.2 -2,-0.2 0.851 113.3 43.6 -71.7 -34.5 -1.7 -14.2 22.7 103 104 A M H ><5S+ 0 0 4 -4,-2.3 3,-1.0 -5,-0.3 -2,-0.2 0.946 115.4 48.5 -71.5 -47.9 -3.9 -11.2 22.0 104 105 A Q H 3<5S+ 0 0 128 -4,-2.1 -2,-0.2 1,-0.3 -3,-0.2 0.865 122.1 33.7 -59.2 -43.9 -7.1 -13.2 22.8 105 106 A N T 3<5S- 0 0 64 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.284 105.5-126.5-100.6 11.7 -5.7 -14.5 26.1 106 107 A S T < 5 - 0 0 23 -3,-1.0 2,-1.0 1,-0.2 -3,-0.2 0.909 33.0-169.6 47.8 60.1 -3.6 -11.3 26.8 107 108 A V >>< - 0 0 0 -5,-2.2 4,-1.0 1,-0.2 3,-0.7 -0.732 8.8-162.7 -91.8 103.0 -0.4 -13.4 27.3 108 109 A N H 3> S+ 0 0 35 -2,-1.0 4,-2.6 1,-0.2 3,-0.3 0.840 81.6 59.1 -55.9 -42.0 2.1 -10.9 28.7 109 110 A W H 3> S+ 0 0 10 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.825 100.8 56.1 -64.8 -32.8 5.3 -12.9 28.0 110 111 A Y H <> S+ 0 0 0 -3,-0.7 4,-1.5 2,-0.2 -1,-0.2 0.931 113.9 38.6 -58.2 -47.8 4.6 -12.9 24.2 111 112 A F H X S+ 0 0 0 -4,-1.0 4,-2.8 -3,-0.3 -2,-0.2 0.826 113.1 56.8 -80.7 -30.0 4.4 -9.1 24.0 112 113 A E H X S+ 0 0 56 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.920 105.9 51.1 -62.9 -41.3 7.3 -8.7 26.5 113 114 A R H X S+ 0 0 77 -4,-2.4 4,-0.7 2,-0.2 -2,-0.2 0.875 111.5 48.2 -64.4 -36.7 9.5 -10.8 24.2 114 115 A I H >< S+ 0 0 0 -4,-1.5 3,-1.1 2,-0.2 4,-0.4 0.951 111.0 49.9 -62.3 -51.5 8.4 -8.5 21.3 115 116 A S H >< S+ 0 0 2 -4,-2.8 3,-1.4 1,-0.3 -2,-0.2 0.848 103.6 59.5 -57.7 -39.3 9.2 -5.3 23.3 116 117 A D H 3< S+ 0 0 129 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.717 103.8 52.1 -64.0 -25.3 12.6 -6.5 24.4 117 118 A Q T << S+ 0 0 107 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.561 92.2 90.6 -84.3 -11.9 13.6 -6.8 20.7 118 119 A I S < S- 0 0 3 -3,-1.4 -50,-0.0 -4,-0.4 5,-0.0 -0.817 77.9-127.8 -99.5 116.9 12.6 -3.2 19.9 119 120 A P >> - 0 0 49 0, 0.0 4,-1.6 0, 0.0 3,-1.2 -0.261 19.6-120.5 -59.8 143.2 15.2 -0.5 20.3 120 121 A K H 3> S+ 0 0 107 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.857 109.3 57.3 -56.7 -42.7 14.2 2.5 22.4 121 122 A N H 3> S+ 0 0 116 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.731 103.9 53.0 -62.5 -25.5 14.7 5.0 19.6 122 123 A Y H <> S+ 0 0 27 -3,-1.2 4,-2.9 2,-0.2 -1,-0.2 0.915 111.0 46.7 -73.4 -46.5 12.2 3.2 17.3 123 124 A T H X S+ 0 0 0 -4,-1.6 4,-3.3 2,-0.2 5,-0.2 0.954 112.2 50.0 -62.1 -49.0 9.6 3.3 20.1 124 125 A A H X S+ 0 0 46 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.893 112.2 48.1 -50.2 -49.5 10.3 7.0 20.8 125 126 A T H X S+ 0 0 65 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.919 114.7 46.8 -59.3 -45.1 9.9 7.8 17.0 126 127 A Q H X S+ 0 0 7 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.920 110.2 50.0 -65.1 -42.9 6.7 5.8 16.8 127 128 A L H X>S+ 0 0 1 -4,-3.3 5,-2.4 1,-0.2 4,-0.8 0.841 112.7 49.7 -68.8 -29.1 5.1 7.3 19.9 128 129 A K H <5S+ 0 0 147 -4,-1.9 3,-0.5 -5,-0.2 -1,-0.2 0.940 113.3 43.9 -66.9 -51.0 5.9 10.8 18.5 129 130 A Q H <5S+ 0 0 120 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.828 119.6 43.3 -67.1 -34.3 4.4 10.1 15.0 130 131 A L H <5S- 0 0 17 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.622 103.7-131.5 -81.6 -16.6 1.4 8.4 16.6 131 132 A N T <5 - 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0 0 3 -2,-0.3 95,-0.2 95,-0.2 89,-0.1 -0.391 34.5-143.5 -60.3 133.8 -22.1 -29.2 -10.1 309 57 B P > + 0 0 0 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 0.736 30.1 178.7 -73.0 -19.0 -20.3 -27.3 -7.3 310 58 B N G > - 0 0 10 87,-1.5 3,-1.7 1,-0.3 4,-0.2 -0.293 69.6 -3.7 44.0-125.0 -21.4 -23.9 -8.7 311 59 B S G > S+ 0 0 17 1,-0.3 3,-1.0 2,-0.2 -1,-0.3 0.563 121.1 77.3 -77.3 -6.7 -20.1 -21.1 -6.4 312 60 B T G X S+ 0 0 0 -3,-2.0 3,-1.3 1,-0.2 4,-0.4 0.769 84.4 67.4 -68.6 -21.3 -18.7 -23.5 -3.8 313 61 B Y G X> S+ 0 0 0 -3,-1.7 4,-2.4 1,-0.2 3,-0.6 0.677 77.9 79.2 -70.7 -19.2 -15.8 -23.9 -6.3 314 62 B K H <> S+ 0 0 0 -3,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.709 82.3 67.4 -58.4 -23.8 -14.7 -20.3 -5.7 315 63 B I H <> S+ 0 0 0 -3,-1.3 4,-2.2 -4,-0.2 -1,-0.2 0.957 108.5 37.2 -51.8 -51.3 -13.1 -21.7 -2.4 316 64 B Y H <> S+ 0 0 0 -3,-0.6 4,-2.9 -4,-0.4 -2,-0.2 0.873 113.5 53.9 -78.3 -39.0 -10.7 -23.5 -4.7 317 65 B L H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.857 111.1 49.4 -60.8 -36.6 -10.4 -20.7 -7.4 318 66 B A H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.955 111.4 47.6 -62.7 -51.1 -9.4 -18.4 -4.4 319 67 B M H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.902 114.3 46.7 -56.9 -41.6 -6.9 -21.0 -3.2 320 68 B F H X S+ 0 0 0 -4,-2.9 4,-2.2 2,-0.2 6,-0.2 0.831 110.4 53.6 -68.7 -36.5 -5.5 -21.4 -6.7 321 69 B G H <>S+ 0 0 0 -4,-2.0 5,-2.4 -5,-0.2 6,-1.2 0.907 113.5 42.6 -63.2 -43.2 -5.4 -17.5 -7.1 322 70 B L H ><5S+ 0 0 13 -4,-2.6 3,-1.0 3,-0.2 -2,-0.2 0.893 113.5 51.6 -68.4 -44.8 -3.4 -17.2 -3.9 323 71 B D H 3<5S+ 0 0 38 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.860 114.5 42.4 -61.1 -40.6 -1.1 -20.1 -4.7 324 72 B R T 3<5S- 0 0 100 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.343 113.1-117.5 -90.3 4.5 -0.3 -18.8 -8.1 325 73 B H T < 5S+ 0 0 144 -3,-1.0 -3,-0.2 2,-0.2 -4,-0.1 0.720 76.0 130.2 63.4 27.1 0.1 -15.2 -6.8 326 74 B I S S- 0 0 116 1,-0.1 3,-1.6 0, 0.0 4,-0.5 -0.965 73.6-148.8-111.8 125.6 -26.9 -6.8 -8.2 344 92 B D G > S+ 0 0 122 -2,-0.5 3,-1.0 1,-0.3 -1,-0.1 0.775 94.7 67.7 -64.7 -26.4 -25.3 -3.6 -7.1 345 93 B A G 3 S+ 0 0 31 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.692 100.9 50.1 -64.7 -20.5 -22.8 -5.5 -4.9 346 94 B W G < S+ 0 0 33 -3,-1.6 2,-1.0 1,-0.2 -1,-0.3 0.608 93.1 78.3 -87.7 -18.5 -21.2 -6.7 -8.2 347 95 B N S < S+ 0 0 21 -3,-1.0 2,-0.3 -4,-0.5 -1,-0.2 -0.369 90.2 54.3 -94.3 54.4 -21.0 -3.2 -9.7 348 96 B K S S- 0 0 114 -2,-1.0 -11,-0.1 -3,-0.2 -10,-0.0 -0.960 97.4 -60.0-166.3 168.4 -17.9 -2.0 -7.9 349 97 B E - 0 0 117 -2,-0.3 2,-0.3 -13,-0.1 -14,-0.2 -0.257 55.9-157.0 -51.4 140.7 -14.3 -2.8 -7.1 350 98 B Q B -S 334 0G 4 -16,-2.5 -16,-2.4 4,-0.0 2,-0.2 -0.916 18.3-167.9-120.6 158.0 -13.8 -6.1 -5.3 351 99 B D > - 0 0 49 -2,-0.3 4,-2.5 -18,-0.2 5,-0.2 -0.742 50.1 -91.0-119.4-176.5 -11.3 -7.7 -3.0 352 100 B L H > S+ 0 0 0 -2,-0.2 4,-2.5 2,-0.2 5,-0.2 0.938 126.0 50.2 -60.4 -42.9 -11.2 -11.4 -2.0 353 101 B N H > S+ 0 0 75 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.940 114.9 40.4 -61.3 -54.6 -13.4 -10.7 1.1 354 102 B T H > S+ 0 0 52 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.901 117.2 50.4 -62.6 -38.5 -16.2 -8.7 -0.7 355 103 B A H <>S+ 0 0 0 -4,-2.5 5,-2.5 2,-0.2 -2,-0.2 0.852 113.7 43.9 -71.8 -35.7 -16.1 -11.0 -3.8 356 104 B M H ><5S+ 0 0 3 -4,-2.5 3,-1.1 -5,-0.2 -2,-0.2 0.930 114.6 49.7 -69.3 -47.4 -16.5 -14.2 -1.7 357 105 B Q H 3<5S+ 0 0 125 -4,-2.6 -2,-0.2 1,-0.3 -3,-0.2 0.895 121.6 33.2 -60.3 -43.4 -19.2 -12.6 0.6 358 106 B N T 3<5S- 0 0 61 -4,-2.5 -1,-0.3 -5,-0.2 3,-0.2 0.230 106.3-124.0-101.6 17.3 -21.3 -11.4 -2.3 359 107 B S T < 5 - 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