==== 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 3Q82 . 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) . 24183.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 348 69.0 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 . 29 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 131 26.0 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 3 0 2 0 1 0 3 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 0 163 0, 0.0 2,-0.1 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 -67.3 5.9 12.8 35.3 2 3 A S > - 0 0 59 1,-0.1 3,-1.3 0, 0.0 4,-0.2 -0.278 360.0 -85.8 -84.4-175.4 6.0 16.4 33.9 3 4 A I T 3 S+ 0 0 157 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.695 126.6 41.6 -66.2 -22.0 3.1 18.9 34.3 4 5 A T T > S+ 0 0 50 1,-0.1 3,-0.6 2,-0.1 -1,-0.3 0.181 84.2 97.5-114.5 14.7 1.2 17.6 31.3 5 6 A D T < S+ 0 0 14 -3,-1.3 129,-0.2 1,-0.2 -1,-0.1 0.532 83.9 48.3 -83.9 -1.7 1.6 13.8 31.7 6 7 A Y T 3 S+ 0 0 132 -3,-0.2 47,-2.0 1,-0.2 2,-0.3 0.380 111.6 41.4-117.1 3.4 -1.8 13.2 33.4 7 8 A N B < -A 52 0A 70 -3,-0.6 2,-0.5 45,-0.3 45,-0.2 -0.996 64.0-138.0-155.8 144.4 -4.1 15.1 31.1 8 9 A Y + 0 0 26 43,-2.5 146,-0.1 -2,-0.3 -3,-0.1 -0.929 24.0 171.3-108.4 123.2 -4.7 15.7 27.4 9 10 A K + 0 0 152 -2,-0.5 -1,-0.1 -5,-0.1 42,-0.0 0.504 28.9 124.5-118.5 -2.0 -5.5 19.3 26.6 10 11 A K - 0 0 113 1,-0.1 -2,-0.1 3,-0.0 3,-0.0 -0.381 65.6-113.5 -64.4 127.2 -5.5 19.6 22.8 11 12 A P - 0 0 82 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.326 23.0-117.5 -59.9 139.9 -8.8 21.0 21.5 12 13 A L - 0 0 30 1,-0.1 4,-0.1 2,-0.1 30,-0.0 -0.739 22.1-164.9 -72.6 122.8 -11.0 18.7 19.4 13 14 A H + 0 0 159 -2,-0.6 2,-0.3 2,-0.1 -1,-0.1 0.066 62.4 86.2 -95.3 26.1 -11.3 20.4 16.1 14 15 A N S S- 0 0 48 1,-0.1 2,-0.1 0, 0.0 27,-0.1 -0.755 91.0 -87.0-120.4 164.1 -14.2 18.2 15.2 15 16 A D E -b 41 0B 124 25,-0.7 27,-2.2 -2,-0.3 2,-0.3 -0.475 53.1-175.3 -59.9 138.8 -18.0 18.1 15.7 16 17 A Y E -b 42 0B 141 25,-0.2 2,-0.4 -2,-0.1 27,-0.2 -0.998 21.4-155.9-145.7 149.1 -18.8 16.5 19.0 17 18 A Q E -b 43 0B 110 25,-2.2 27,-2.7 -2,-0.3 2,-0.4 -0.983 19.7-133.5-122.6 132.9 -21.9 15.5 21.0 18 19 A I E -b 44 0B 100 -2,-0.4 2,-0.2 25,-0.2 27,-0.2 -0.757 26.2-154.5 -86.1 130.1 -22.0 15.1 24.8 19 20 A L E -b 45 0B 17 25,-3.3 27,-0.5 -2,-0.4 2,-0.5 -0.690 15.7-145.3-101.9 156.5 -23.7 11.9 26.0 20 21 A D + 0 0 125 -2,-0.2 3,-0.1 25,-0.1 25,-0.1 -0.911 38.7 146.4-117.9 100.2 -25.4 10.9 29.2 21 22 A K >> + 0 0 31 -2,-0.5 4,-1.8 1,-0.1 3,-0.7 0.076 28.7 121.2-118.1 22.2 -24.6 7.3 29.8 22 23 A S H 3> + 0 0 46 1,-0.3 4,-1.9 2,-0.2 -1,-0.1 0.733 68.5 55.7 -63.4 -31.9 -24.5 7.5 33.7 23 24 A K H 34 S+ 0 0 193 2,-0.2 -1,-0.3 1,-0.2 4,-0.1 0.832 108.9 48.6 -70.9 -32.3 -27.2 4.9 34.3 24 25 A I H <4 S+ 0 0 30 -3,-0.7 -2,-0.2 1,-0.2 -1,-0.2 0.902 111.1 49.8 -71.2 -43.0 -25.3 2.3 32.4 25 26 A F H >< S+ 0 0 1 -4,-1.8 3,-2.2 1,-0.2 -2,-0.2 0.857 88.1 167.4 -63.2 -34.8 -22.1 3.2 34.3 26 27 A G T 3< - 0 0 51 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.1 -0.374 67.7 -4.4 64.9-127.4 -24.1 2.8 37.5 27 28 A S T 3 S+ 0 0 112 -3,-0.1 -1,-0.3 -2,-0.1 2,-0.1 0.591 118.8 94.0 -74.6 -12.3 -21.9 2.7 40.5 28 29 A N < - 0 0 24 -3,-2.2 2,-0.4 202,-0.1 202,-0.3 -0.403 65.7-141.4 -80.6 158.3 -18.7 2.8 38.3 29 30 A S E +C 229 0B 53 200,-2.2 199,-2.7 -2,-0.1 200,-1.3 -0.948 48.1 75.4-120.7 143.9 -16.8 5.9 37.3 30 31 A G E -C 227 0B 1 -2,-0.4 2,-0.3 197,-0.3 197,-0.2 -0.990 61.5 -83.6 158.2-149.3 -15.1 6.7 34.0 31 32 A S E -C 226 0B 0 195,-1.8 195,-2.2 -2,-0.3 2,-0.4 -0.925 14.9-146.4-150.5 166.3 -15.9 7.8 30.5 32 33 A F E -CD 225 45B 0 13,-1.9 13,-3.0 -2,-0.3 2,-0.4 -0.998 14.6-177.7-140.9 136.7 -16.9 6.6 27.0 33 34 A V E -CD 224 44B 0 191,-2.2 191,-2.2 -2,-0.4 2,-0.3 -0.998 1.0-179.6-135.0 139.0 -15.8 8.0 23.7 34 35 A M E -CD 223 43B 3 9,-2.1 9,-2.5 -2,-0.4 2,-0.4 -0.994 9.9-160.0-136.8 146.1 -16.9 7.0 20.2 35 36 A Y E -CD 222 42B 10 187,-2.9 187,-2.4 -2,-0.3 2,-0.5 -0.996 8.5-150.8-125.3 131.2 -15.9 8.3 16.7 36 37 A S E >> -CD 221 41B 3 5,-2.2 4,-2.1 -2,-0.4 5,-1.0 -0.887 3.9-156.3-101.2 124.4 -17.9 7.8 13.6 37 38 A M T 45S+ 0 0 67 183,-2.6 -1,-0.1 -2,-0.5 184,-0.1 0.909 95.4 47.9 -62.1 -43.4 -16.1 7.6 10.3 38 39 A A T 45S+ 0 0 79 182,-0.3 -1,-0.2 1,-0.2 183,-0.1 0.884 121.1 36.0 -69.7 -35.5 -19.1 8.7 8.2 39 40 A A T 45S- 0 0 48 2,-0.2 -1,-0.2 -24,-0.0 -2,-0.2 0.752 91.4-141.7 -84.8 -24.6 -20.0 11.6 10.5 40 41 A D T <5 + 0 0 74 -4,-2.1 -25,-0.7 1,-0.2 2,-0.3 0.963 62.9 126.1 50.7 55.7 -16.4 12.7 11.3 41 42 A A E < -bD 15 36B 10 -5,-1.0 -5,-2.2 -27,-0.1 2,-0.3 -0.993 56.5-136.2-146.5 145.8 -17.8 13.3 14.8 42 43 A Y E -bD 16 35B 4 -27,-2.2 -25,-2.2 -2,-0.3 2,-0.4 -0.768 7.0-159.4-105.6 147.6 -17.1 12.3 18.4 43 44 A Y E -bD 17 34B 51 -9,-2.5 -9,-2.1 -2,-0.3 2,-0.4 -0.993 20.5-173.6-128.0 119.1 -19.7 11.3 21.0 44 45 A I E -bD 18 33B 0 -27,-2.7 -25,-3.3 -2,-0.4 2,-0.5 -0.970 22.2-164.7-127.8 125.1 -18.4 11.6 24.5 45 46 A Y E S+bD 19 32B 28 -13,-3.0 -13,-1.9 -2,-0.4 -25,-0.1 -0.952 86.5 6.4 -98.0 129.0 -19.7 10.7 28.0 46 47 A N S > S- 0 0 66 -27,-0.5 4,-2.5 -2,-0.5 -1,-0.2 0.990 73.9-169.7 65.6 68.9 -17.8 12.5 30.8 47 48 A E H > S+ 0 0 67 -3,-0.3 4,-0.5 1,-0.2 107,-0.1 0.833 81.2 48.6 -61.9 -41.4 -15.6 14.8 28.7 48 49 A K H >4 S+ 0 0 154 1,-0.2 3,-1.3 2,-0.2 4,-0.3 0.939 113.2 46.9 -61.4 -51.9 -13.4 15.9 31.5 49 50 A E H >4 S+ 0 0 24 1,-0.2 3,-1.5 2,-0.2 104,-0.3 0.869 105.1 63.6 -61.2 -31.9 -12.8 12.4 32.7 50 51 A S H 3< S+ 0 0 0 -4,-2.5 104,-2.9 1,-0.3 105,-0.4 0.670 99.6 52.7 -66.2 -19.1 -12.1 11.3 29.1 51 52 A R T << S+ 0 0 34 -3,-1.3 -43,-2.5 -4,-0.5 2,-0.4 0.426 82.9 106.9 -98.0 -3.4 -9.1 13.6 28.9 52 53 A K B < S-A 7 0A 73 -3,-1.5 101,-0.6 -4,-0.3 2,-0.4 -0.648 70.5-128.6 -78.0 131.3 -7.4 12.2 32.0 53 54 A R E +O 152 0C 32 -47,-2.0 2,-0.3 -2,-0.4 99,-0.3 -0.647 32.7 171.9 -88.6 134.8 -4.4 10.1 31.1 54 55 A Y E -O 151 0C 55 97,-2.9 97,-2.9 -2,-0.4 153,-0.0 -0.926 43.3 -80.4-136.0 161.3 -4.0 6.6 32.5 55 56 A S - 0 0 3 -2,-0.3 95,-0.2 95,-0.3 89,-0.1 -0.334 34.8-145.2 -57.6 131.6 -1.8 3.5 32.1 56 57 A P > + 0 0 0 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.702 28.6 179.0 -75.1 -16.7 -3.0 1.7 29.0 57 58 A N G > - 0 0 7 87,-1.6 3,-1.7 1,-0.3 4,-0.2 -0.208 69.7 -2.7 46.3-128.4 -2.1 -1.8 30.5 58 59 A S G > S+ 0 0 18 1,-0.3 3,-1.5 140,-0.2 4,-0.3 0.667 121.3 76.1 -69.9 -16.1 -3.1 -4.6 28.0 59 60 A T G X S+ 0 0 0 -3,-1.8 3,-1.5 1,-0.3 4,-0.4 0.805 83.1 68.3 -62.2 -24.9 -4.5 -2.2 25.4 60 61 A Y G X> S+ 0 0 0 -3,-1.7 4,-2.3 1,-0.3 3,-0.6 0.659 77.7 81.8 -68.8 -16.7 -1.0 -1.3 24.5 61 62 A K H <> S+ 0 0 0 -3,-1.5 4,-2.6 1,-0.2 -1,-0.3 0.807 81.2 65.7 -53.1 -31.9 -0.7 -4.8 23.1 62 63 A I H <> S+ 0 0 0 -3,-1.5 4,-1.7 -4,-0.3 -1,-0.2 0.937 108.1 38.4 -48.1 -48.1 -2.4 -3.4 20.0 63 64 A Y H <> S+ 0 0 0 -3,-0.6 4,-2.4 -4,-0.4 -2,-0.2 0.861 112.9 53.5 -82.8 -38.8 0.6 -1.2 19.4 64 65 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.910 109.9 51.0 -59.8 -41.6 3.2 -3.8 20.4 65 66 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.919 111.7 46.5 -58.3 -44.3 1.6 -6.2 17.8 66 67 A M H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.878 113.6 48.3 -66.7 -36.9 1.8 -3.5 15.1 67 68 A F H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 6,-0.2 0.916 111.4 49.9 -71.5 -39.4 5.4 -2.7 16.0 68 69 A G H <>S+ 0 0 0 -4,-2.7 6,-1.9 1,-0.2 5,-1.8 0.839 113.6 46.2 -67.1 -36.1 6.3 -6.4 16.0 69 70 A L H ><5S+ 0 0 11 -4,-2.1 3,-0.9 4,-0.2 -2,-0.2 0.901 113.1 50.3 -66.8 -42.1 4.6 -6.8 12.6 70 71 A D H 3<5S+ 0 0 40 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.791 113.9 43.2 -71.3 -30.1 6.3 -3.6 11.3 71 72 A R T 3<5S- 0 0 104 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.407 112.3-117.6 -95.0 2.3 9.8 -4.8 12.4 72 73 A H T < 5S+ 0 0 157 -3,-0.9 -3,-0.2 2,-0.3 3,-0.1 0.708 76.1 132.0 61.8 24.8 9.3 -8.3 11.1 73 74 A I S > S- 0 0 121 1,-0.1 3,-1.8 0, 0.0 4,-0.5 -0.981 72.9-151.0-117.5 120.7 -3.4 -19.2 33.8 91 92 A D G >4 S+ 0 0 124 -2,-0.5 3,-0.9 1,-0.3 -1,-0.1 0.788 94.1 66.6 -63.6 -27.0 -3.3 -22.4 31.7 92 93 A A G 34 S+ 0 0 32 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.702 102.3 49.5 -66.2 -17.0 -3.9 -20.5 28.5 93 94 A W G <4 S+ 0 0 34 -3,-1.8 2,-1.0 1,-0.2 -1,-0.3 0.652 91.7 80.1 -91.8 -19.5 -0.5 -18.8 29.1 94 95 A N S << S+ 0 0 17 -3,-0.9 2,-0.3 -4,-0.5 -1,-0.2 -0.224 90.5 50.0 -86.7 47.9 1.3 -22.1 29.7 95 96 A K S S- 0 0 117 -2,-1.0 -11,-0.1 -3,-0.2 -10,-0.0 -0.959 97.6 -57.4-166.2 168.9 1.8 -23.1 26.0 96 97 A E - 0 0 108 -2,-0.3 2,-0.3 -13,-0.1 -14,-0.2 -0.228 56.1-161.2 -53.2 144.3 3.0 -22.0 22.5 97 98 A Q B -P 81 0D 4 -16,-2.5 -16,-2.3 4,-0.0 2,-0.3 -0.918 17.5-163.2-126.4 159.1 1.2 -18.9 21.2 98 99 A D > - 0 0 50 -2,-0.3 4,-2.5 -18,-0.2 5,-0.2 -0.738 49.4 -90.1-121.0-176.4 0.6 -17.1 18.0 99 100 A L H > S+ 0 0 1 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.898 125.8 51.6 -62.1 -39.8 -0.6 -13.5 17.6 100 101 A N H > S+ 0 0 75 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.932 113.6 41.4 -62.5 -48.1 -4.3 -14.6 17.7 101 102 A T H > S+ 0 0 47 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.911 115.9 50.2 -69.7 -39.3 -4.1 -16.7 20.9 102 103 A A H <>S+ 0 0 0 -4,-2.5 5,-2.2 2,-0.2 4,-0.3 0.871 113.7 44.4 -67.4 -40.1 -1.9 -14.2 22.7 103 104 A M H ><5S+ 0 0 4 -4,-2.4 3,-1.3 -5,-0.2 -2,-0.2 0.955 115.4 48.3 -65.7 -49.7 -4.1 -11.3 21.9 104 105 A Q H 3<5S+ 0 0 135 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.885 121.4 35.0 -59.2 -41.7 -7.3 -13.2 22.8 105 106 A N T 3<5S- 0 0 68 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.306 105.2-125.0-100.4 13.6 -5.9 -14.5 26.1 106 107 A S T < 5 - 0 0 24 -3,-1.3 2,-1.1 -4,-0.3 -3,-0.2 0.910 36.0-172.6 43.7 55.4 -3.9 -11.3 26.9 107 108 A V >>< - 0 0 0 -5,-2.2 4,-1.1 1,-0.2 3,-1.0 -0.720 8.8-165.2 -85.8 99.2 -0.6 -13.4 27.3 108 109 A N H 3> S+ 0 0 34 -2,-1.1 4,-2.5 1,-0.2 3,-0.2 0.828 79.7 60.2 -56.6 -42.2 1.9 -10.9 28.6 109 110 A W H 3> S+ 0 0 10 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.780 100.6 56.7 -62.1 -28.7 5.1 -12.8 28.0 110 111 A Y H <> S+ 0 0 0 -3,-1.0 4,-1.5 2,-0.2 -1,-0.2 0.949 113.1 39.3 -63.6 -48.1 4.4 -12.9 24.3 111 112 A F H X S+ 0 0 0 -4,-1.1 4,-2.6 1,-0.2 -2,-0.2 0.818 113.4 55.7 -75.9 -28.5 4.2 -9.2 24.1 112 113 A E H X S+ 0 0 62 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.909 104.9 52.6 -66.9 -42.3 7.0 -8.8 26.5 113 114 A R H X S+ 0 0 76 -4,-2.4 4,-0.6 2,-0.2 -2,-0.2 0.867 111.5 47.4 -61.2 -35.8 9.2 -10.9 24.2 114 115 A I H >X S+ 0 0 0 -4,-1.5 3,-1.4 1,-0.2 4,-0.5 0.957 109.6 52.3 -64.2 -50.4 8.3 -8.6 21.3 115 116 A S H >< S+ 0 0 3 -4,-2.6 3,-0.9 1,-0.3 -2,-0.2 0.806 102.6 60.0 -57.7 -35.7 9.0 -5.4 23.3 116 117 A D H 3< S+ 0 0 115 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.722 104.0 50.3 -65.6 -25.9 12.5 -6.7 24.3 117 118 A Q H << S+ 0 0 110 -3,-1.4 -1,-0.2 -4,-0.6 -2,-0.2 0.539 91.8 91.5 -88.5 -10.1 13.4 -6.9 20.6 118 119 A I S << S- 0 0 3 -3,-0.9 -50,-0.0 -4,-0.5 -51,-0.0 -0.816 78.1-127.9 -95.3 117.8 12.3 -3.3 19.8 119 120 A P >> - 0 0 47 0, 0.0 4,-1.6 0, 0.0 3,-0.7 -0.316 18.9-122.8 -62.7 142.6 15.0 -0.6 20.2 120 121 A K H 3> S+ 0 0 102 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.881 109.1 58.1 -60.6 -40.2 14.0 2.3 22.4 121 122 A N H 3> S+ 0 0 120 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.832 104.5 51.8 -57.2 -34.5 14.6 4.9 19.7 122 123 A Y H <> S+ 0 0 25 -3,-0.7 4,-2.6 2,-0.2 -1,-0.2 0.925 111.3 46.8 -68.9 -47.8 12.1 3.2 17.3 123 124 A T H X S+ 0 0 0 -4,-1.6 4,-2.9 2,-0.2 5,-0.2 0.922 111.5 51.6 -58.2 -44.2 9.4 3.2 20.0 124 125 A A H X S+ 0 0 47 -4,-2.7 4,-1.5 1,-0.2 -2,-0.2 0.895 111.4 47.6 -60.8 -45.0 10.1 6.9 20.8 125 126 A T H X S+ 0 0 64 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.916 113.0 49.3 -59.9 -44.1 9.7 7.7 17.1 126 127 A Q H X S+ 0 0 7 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.942 109.3 49.2 -63.9 -44.8 6.5 5.7 16.9 127 128 A L H X>S+ 0 0 1 -4,-2.9 5,-2.6 1,-0.2 4,-0.5 0.788 112.1 50.2 -67.7 -30.2 4.9 7.3 19.9 128 129 A K H ><5S+ 0 0 145 -4,-1.5 3,-0.8 -5,-0.2 -1,-0.2 0.949 112.8 45.2 -66.3 -50.9 5.7 10.7 18.6 129 130 A Q H 3<5S+ 0 0 121 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.784 118.4 43.2 -66.4 -30.7 4.3 10.0 15.1 130 131 A L H 3<5S- 0 0 19 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.546 103.5-130.8 -86.7 -13.8 1.1 8.4 16.6 131 132 A N T <<5 - 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0 0 116 -2,-0.3 2,-0.3 -13,-0.1 -14,-0.2 -0.284 55.2-158.6 -51.6 141.9 -14.2 -3.1 -7.3 350 98 B Q B -S 334 0G 3 -16,-2.3 -16,-2.6 4,-0.1 2,-0.3 -0.924 18.7-165.8-125.3 156.6 -13.8 -6.4 -5.3 351 99 B D > - 0 0 48 -2,-0.3 4,-2.6 -18,-0.2 5,-0.2 -0.747 51.0 -89.6-116.2-176.8 -11.2 -8.0 -3.1 352 100 B L H > S+ 0 0 0 -2,-0.3 4,-2.8 2,-0.2 5,-0.2 0.917 126.3 51.7 -55.8 -42.0 -11.2 -11.7 -2.1 353 101 B N H > S+ 0 0 75 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.939 115.0 38.3 -64.3 -55.5 -13.4 -10.9 1.0 354 102 B T H > S+ 0 0 47 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.889 117.6 52.6 -61.3 -40.9 -16.2 -8.9 -0.8 355 103 B A H <>S+ 0 0 0 -4,-2.6 5,-2.6 2,-0.2 -2,-0.2 0.901 114.7 40.5 -62.8 -42.4 -16.0 -11.3 -3.9 356 104 B M H ><5S+ 0 0 4 -4,-2.8 3,-1.0 -5,-0.2 -2,-0.2 0.927 115.8 50.9 -68.8 -47.9 -16.4 -14.4 -1.7 357 105 B Q H 3<5S+ 0 0 126 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.895 121.6 32.5 -56.7 -43.8 -19.1 -12.8 0.6 358 106 B N T 3<5S- 0 0 58 -4,-2.5 -1,-0.3 -5,-0.2 3,-0.2 0.292 105.7-124.2-101.1 12.7 -21.2 -11.6 -2.4 359 107 B S T < 5 - 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