==== 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 25-AUG-04 1XA7 . 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 . 482 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23573.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 324 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 90 18.7 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 . 7 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 32 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 127 26.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 1 0 2 0 0 2 3 3 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 2 2 0 2 1 0 3 0 1 0 1 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 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 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 4 A I 0 0 170 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -41.5 13.8 48.1 2.7 2 5 A T + 0 0 86 2,-0.1 2,-0.2 127,-0.0 0, 0.0 0.422 360.0 111.3 -87.6 -11.0 15.8 50.0 0.1 3 6 A D + 0 0 63 45,-0.0 2,-0.3 128,-0.0 0, 0.0 -0.486 43.3 163.0 -68.5 137.0 14.7 47.3 -2.3 4 7 A Y - 0 0 155 -2,-0.2 2,-0.1 0, 0.0 125,-0.1 -0.979 37.6-102.3-153.2 157.0 12.3 48.5 -4.9 5 8 A N - 0 0 78 -2,-0.3 2,-0.3 1,-0.1 42,-0.2 -0.452 55.4 -76.3 -87.3 156.1 11.1 47.5 -8.2 6 9 A Y + 0 0 20 40,-2.4 -1,-0.1 1,-0.2 143,-0.0 -0.376 49.9 177.9 -63.7 115.9 12.3 48.9 -11.5 7 10 A K + 0 0 118 -2,-0.3 -1,-0.2 -3,-0.1 -2,-0.0 0.910 40.8 105.0 -79.8 -55.3 10.7 52.3 -11.9 8 11 A K - 0 0 95 1,-0.1 -2,-0.0 2,-0.0 2,-0.0 -0.072 60.5-146.2 -50.5 108.1 12.0 53.9 -15.2 9 12 A P 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.311 360.0 360.0 -61.3 155.9 9.2 53.6 -17.9 10 13 A L 0 0 141 -2,-0.0 -2,-0.0 27,-0.0 0, 0.0 0.698 360.0 360.0 -92.3 360.0 10.2 53.1 -21.6 11 ! 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 12 18 A Q 0 0 148 0, 0.0 27,-1.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 133.5 4.2 46.5 -27.3 13 19 A I E -a 39 0A 115 25,-0.2 2,-0.2 27,-0.0 27,-0.2 -0.834 360.0-149.4-125.0 167.7 3.2 43.5 -25.0 14 20 A L E -a 40 0A 34 25,-2.5 27,-0.5 -2,-0.3 2,-0.5 -0.761 15.2-138.2-132.4 155.7 2.6 39.8 -25.3 15 21 A D + 0 0 100 -2,-0.2 3,-0.1 25,-0.1 25,-0.1 -0.917 35.6 147.9-123.7 99.6 0.7 36.8 -24.0 16 22 A K >> + 0 0 21 -2,-0.5 4,-1.8 1,-0.1 3,-1.1 0.150 27.7 129.7-115.9 15.8 2.8 33.7 -23.6 17 23 A S H 3> S+ 0 0 59 1,-0.2 4,-0.7 2,-0.2 -1,-0.1 0.565 71.6 50.4 -35.4 -27.6 0.8 32.4 -20.6 18 24 A K H 34 S+ 0 0 111 2,-0.2 -1,-0.2 -3,-0.1 4,-0.1 0.748 105.2 52.7 -97.3 -31.0 0.5 28.9 -22.1 19 25 A I H <4 S+ 0 0 47 -3,-1.1 -2,-0.2 1,-0.2 3,-0.1 0.902 112.3 48.0 -62.8 -41.6 4.1 28.3 -22.9 20 26 A F H >< S+ 0 0 2 -4,-1.8 3,-1.7 1,-0.2 -2,-0.2 0.860 86.2 160.2 -66.8 -34.1 4.8 29.2 -19.3 21 27 A G T 3< + 0 0 53 -4,-0.7 -1,-0.2 1,-0.3 -2,-0.1 -0.285 69.5 4.4 51.0-116.6 2.0 26.8 -18.2 22 28 A S T 3 S+ 0 0 109 -3,-0.1 2,-0.3 -2,-0.1 -1,-0.3 0.217 120.4 83.0 -89.3 13.3 2.4 25.7 -14.6 23 29 A N < - 0 0 28 -3,-1.7 2,-0.3 201,-0.2 201,-0.3 -0.852 66.6-150.0-106.7 156.1 5.4 28.1 -14.1 24 30 A S E +B 223 0A 44 199,-2.8 198,-2.3 -2,-0.3 199,-1.2 -0.949 44.0 79.9-129.4 149.1 5.2 31.8 -13.3 25 31 A G E -B 221 0A 0 -2,-0.3 2,-0.3 196,-0.2 196,-0.2 -0.978 63.2 -74.2 152.1-154.3 7.5 34.7 -14.2 26 32 A S E -B 220 0A 0 194,-1.2 194,-1.3 -2,-0.3 2,-0.3 -0.823 16.1-145.4-138.5 176.7 8.2 37.0 -17.2 27 33 A F E -BC 219 40A 0 13,-1.8 13,-1.9 -2,-0.3 2,-0.4 -0.992 14.6-174.5-138.5 141.8 9.7 37.4 -20.7 28 34 A V E +BC 218 39A 0 190,-2.2 190,-2.2 -2,-0.3 2,-0.3 -0.987 3.7 178.0-138.4 138.6 11.3 40.5 -22.2 29 35 A X E -BC 217 38A 15 9,-2.8 9,-2.3 -2,-0.4 2,-0.3 -0.942 9.5-163.2-134.6 154.1 12.6 41.1 -25.7 30 36 A Y E -BC 216 37A 11 186,-2.5 186,-1.6 -2,-0.3 2,-0.6 -0.981 11.2-147.2-140.1 127.8 14.2 44.1 -27.6 31 37 A S E >> -BC 215 36A 1 5,-2.2 4,-1.2 -2,-0.3 5,-1.0 -0.853 2.4-162.1 -95.7 118.8 14.6 44.5 -31.4 32 38 A X T 45S+ 0 0 64 182,-2.4 3,-0.5 -2,-0.6 -1,-0.2 0.968 92.0 47.5 -55.0 -57.9 17.7 46.5 -32.4 33 39 A K T 45S+ 0 0 144 181,-0.3 -1,-0.2 1,-0.3 182,-0.1 0.824 123.3 32.1 -58.7 -41.2 16.4 47.3 -35.9 34 40 A K T 45S- 0 0 148 2,-0.1 -1,-0.3 0, 0.0 -2,-0.2 0.497 96.4-137.9 -96.4 -9.6 13.0 48.4 -34.7 35 41 A D T <5 + 0 0 104 -4,-1.2 2,-0.3 -3,-0.5 -3,-0.2 0.936 58.4 125.3 49.1 53.2 14.2 49.9 -31.3 36 42 A K E < - C 0 31A 111 -5,-1.0 -5,-2.2 2,-0.0 2,-0.3 -0.983 54.7-130.8-139.9 154.6 11.2 48.5 -29.4 37 43 A Y E - C 0 30A 17 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.782 11.6-163.9-100.6 146.3 10.5 46.3 -26.4 38 44 A Y E - C 0 29A 39 -9,-2.3 -9,-2.8 -2,-0.3 2,-0.4 -0.998 17.6-177.1-127.8 122.3 8.2 43.3 -26.3 39 45 A I E -aC 13 28A 17 -27,-1.3 -25,-2.5 -2,-0.4 2,-0.5 -0.981 24.2-159.9-132.8 133.7 7.1 42.1 -22.8 40 46 A Y E S+aC 14 27A 28 -13,-1.9 -13,-1.8 -2,-0.4 5,-0.2 -0.967 88.2 10.4 -98.0 126.8 5.0 39.3 -21.3 41 47 A N S > S- 0 0 50 -27,-0.5 4,-2.7 -2,-0.5 -1,-0.2 0.985 71.1-166.3 70.1 64.1 4.0 40.1 -17.7 42 48 A E T 4 S+ 0 0 91 -3,-0.3 4,-0.4 1,-0.2 107,-0.1 0.857 83.5 49.1 -50.5 -41.5 5.0 43.7 -17.4 43 49 A K T >4 S+ 0 0 145 2,-0.2 3,-1.0 1,-0.2 4,-0.3 0.902 113.4 43.3 -70.3 -42.9 4.6 43.8 -13.6 44 50 A E G >4 S+ 0 0 22 1,-0.3 3,-2.7 -3,-0.2 104,-0.3 0.959 105.8 63.3 -71.9 -44.4 6.6 40.7 -12.9 45 51 A S G 3< S+ 0 0 1 -4,-2.7 104,-2.8 1,-0.3 105,-0.4 0.615 102.8 52.8 -42.5 -21.6 9.3 41.8 -15.4 46 52 A R G < S+ 0 0 37 -3,-1.0 -40,-2.4 -4,-0.4 2,-0.3 0.456 84.0 106.1-100.4 -3.9 9.9 44.8 -13.1 47 53 A K S < S- 0 0 63 -3,-2.7 2,-0.6 -4,-0.3 101,-0.5 -0.581 71.0-123.7 -78.3 137.3 10.4 42.8 -9.8 48 54 A R E +G 147 0B 22 -2,-0.3 2,-0.3 99,-0.2 99,-0.3 -0.749 37.0 164.8 -89.0 123.2 14.0 42.6 -8.6 49 55 A Y E -G 146 0B 61 97,-2.6 97,-4.0 -2,-0.6 152,-0.0 -0.854 46.4 -86.8-125.3 163.0 15.5 39.2 -8.0 50 56 A S - 0 0 4 -2,-0.3 95,-0.2 95,-0.3 89,-0.1 -0.456 30.3-143.7 -68.8 141.7 19.1 38.1 -7.5 51 57 A P > + 0 0 0 0, 0.0 3,-2.0 0, 0.0 4,-0.3 0.574 31.1 176.6 -84.0 -6.9 20.8 37.5 -10.9 52 58 A N G > + 0 0 0 87,-1.3 3,-2.0 1,-0.3 4,-0.2 -0.106 69.0 1.3 26.2-121.6 22.8 34.5 -9.5 53 59 A X G > S+ 0 0 92 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.656 120.7 73.8 -69.8 -17.3 24.8 32.9 -12.4 54 60 A T G X S+ 0 0 0 -3,-2.0 3,-0.9 1,-0.3 4,-0.4 0.627 85.1 69.6 -59.3 -17.4 23.7 35.4 -15.0 55 61 A Y G X> S+ 0 0 0 -3,-2.0 4,-2.2 -4,-0.3 3,-0.6 0.645 75.2 82.3 -77.2 -11.5 26.0 37.9 -13.3 56 62 A K H <> S+ 0 0 0 -3,-1.9 4,-3.0 1,-0.2 5,-0.3 0.833 81.3 66.2 -57.9 -31.8 28.9 35.8 -14.6 57 63 A I H <> S+ 0 0 0 -3,-0.9 4,-1.9 -4,-0.3 -1,-0.2 0.937 107.5 37.9 -49.2 -50.0 28.4 37.9 -17.8 58 64 A Y H <> S+ 0 0 1 -3,-0.6 4,-2.3 -4,-0.4 -2,-0.2 0.861 113.4 55.7 -77.4 -29.5 29.4 40.9 -15.9 59 65 A L H X S+ 0 0 0 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.916 110.4 46.5 -68.3 -41.0 32.1 39.1 -13.9 60 66 A A H X S+ 0 0 0 -4,-3.0 4,-2.2 2,-0.2 -2,-0.2 0.904 111.8 50.6 -61.1 -50.5 33.7 38.0 -17.2 61 67 A X H X S+ 0 0 0 -4,-1.9 4,-1.5 -5,-0.3 -2,-0.2 0.866 113.5 44.7 -58.7 -39.4 33.5 41.4 -18.7 62 68 A F H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 6,-0.3 0.828 110.0 57.3 -74.9 -25.6 35.1 43.0 -15.7 63 69 A G H < S+ 0 0 0 -4,-1.6 6,-1.6 1,-0.2 5,-0.4 0.875 110.7 41.8 -72.4 -39.1 37.7 40.3 -15.7 64 70 A L H < S+ 0 0 16 -4,-2.2 -1,-0.2 4,-0.2 -2,-0.2 0.755 114.3 52.1 -76.8 -30.3 38.7 41.1 -19.2 65 71 A D H < S+ 0 0 37 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.923 113.9 40.8 -71.7 -48.8 38.6 44.9 -18.6 66 72 A R S < S- 0 0 86 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.278 113.0-121.9 -79.1 0.8 40.9 44.8 -15.5 67 73 A H S S+ 0 0 138 -3,-0.2 -3,-0.2 2,-0.1 -4,-0.1 0.335 70.7 137.0 73.0 -1.9 43.0 42.3 -17.4 68 74 A I S S+ 0 0 33 -5,-0.4 2,-0.3 -6,-0.3 -4,-0.2 0.736 84.5 11.8 -44.9 -32.0 42.5 39.6 -14.5 69 75 A I S S+ 0 0 0 -6,-1.6 5,-0.3 -9,-0.1 2,-0.2 -0.879 85.2 175.3-140.7 167.6 42.0 37.1 -17.4 70 76 A N - 0 0 55 3,-0.6 24,-0.2 -2,-0.3 -6,-0.1 -0.832 45.9 -61.6-159.6-172.6 42.6 37.7 -21.1 71 77 A D S S+ 0 0 84 -2,-0.2 3,-0.3 1,-0.2 -1,-0.1 0.947 129.5 21.6 -49.5 -54.7 42.7 36.4 -24.7 72 78 A E S S+ 0 0 157 1,-0.2 2,-0.3 2,-0.1 -1,-0.2 0.744 127.6 45.5 -92.1 -30.1 45.4 33.7 -24.0 73 79 A N + 0 0 77 1,-0.2 -3,-0.6 2,-0.1 -1,-0.2 -0.637 50.6 132.9-128.2 65.8 45.2 33.2 -20.2 74 80 A S + 0 0 13 -2,-0.3 -1,-0.2 -3,-0.3 -3,-0.1 0.295 54.6 124.3 -79.5 0.4 41.6 32.9 -19.2 75 81 A R + 0 0 136 -3,-0.1 2,-0.2 18,-0.1 18,-0.2 0.031 32.0 163.0 -55.2 168.0 43.2 30.0 -17.4 76 82 A X - 0 0 16 16,-0.4 16,-1.0 -7,-0.0 29,-0.0 -0.567 36.0-112.7 173.0 127.7 43.0 29.4 -13.6 77 83 A S - 0 0 70 -2,-0.2 2,-0.3 14,-0.2 14,-0.1 -0.177 25.7-106.2 -76.2 162.1 43.8 26.0 -11.9 78 84 A W - 0 0 64 1,-0.1 -1,-0.1 2,-0.0 13,-0.1 -0.614 17.9-142.0 -78.7 141.7 41.4 23.6 -10.1 79 85 A N - 0 0 90 -2,-0.3 3,-0.1 2,-0.2 -1,-0.1 0.151 40.4-116.7 -91.4 19.0 41.9 23.7 -6.3 80 86 A H + 0 0 144 1,-0.2 2,-0.5 10,-0.0 9,-0.1 0.767 68.4 143.7 51.2 32.0 41.4 19.9 -6.4 81 87 A K - 0 0 108 1,-0.0 2,-0.8 0, 0.0 -1,-0.2 -0.897 55.6-118.9 -99.1 125.3 38.2 20.3 -4.3 82 88 A H - 0 0 133 -2,-0.5 4,-0.1 -3,-0.1 7,-0.0 -0.548 34.8-178.5 -72.4 106.3 35.5 17.8 -5.3 83 89 A Y - 0 0 28 -2,-0.8 6,-0.1 2,-0.3 5,-0.0 -0.667 38.4-113.5 -91.5 155.8 32.4 19.7 -6.5 84 90 A P S S+ 0 0 96 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.926 99.0 77.7 -55.4 -47.9 29.3 17.6 -7.6 85 91 A F > - 0 0 83 1,-0.2 3,-0.7 2,-0.1 -2,-0.3 -0.487 68.8-156.0 -69.4 122.2 29.6 18.7 -11.3 86 92 A D G > S+ 0 0 126 -2,-0.3 3,-0.6 1,-0.2 -1,-0.2 0.659 92.3 65.5 -70.3 -14.9 32.4 16.7 -13.0 87 93 A A G 3 S+ 0 0 30 1,-0.2 -1,-0.2 13,-0.1 13,-0.1 0.780 95.4 58.3 -77.6 -28.4 32.8 19.6 -15.6 88 94 A W G < S+ 0 0 17 -3,-0.7 2,-1.0 1,-0.2 -1,-0.2 0.488 88.0 82.6 -68.8 -11.9 34.0 21.9 -12.7 89 95 A N S < S+ 0 0 29 -3,-0.6 2,-0.3 -4,-0.2 -1,-0.2 -0.579 83.4 54.7-106.1 70.0 36.9 19.5 -11.9 90 96 A K S S- 0 0 110 -2,-1.0 -10,-0.0 -3,-0.1 -3,-0.0 -0.954 97.5 -56.9-173.0 173.4 39.5 20.5 -14.5 91 97 A E - 0 0 117 -2,-0.3 2,-0.3 -14,-0.1 -14,-0.2 -0.341 60.3-147.4 -56.5 147.7 41.5 23.4 -15.8 92 98 A Q - 0 0 6 -16,-1.0 -16,-0.4 -18,-0.0 2,-0.3 -0.850 23.0-177.4-118.4 158.3 39.2 26.2 -17.1 93 99 A D > - 0 0 62 -2,-0.3 4,-2.7 -18,-0.2 5,-0.2 -0.839 49.3 -91.3-130.5-174.1 39.1 28.9 -19.7 94 100 A L H > S+ 0 0 3 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.970 124.9 45.7 -65.1 -52.4 36.4 31.5 -20.2 95 101 A N H > S+ 0 0 62 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.905 115.4 47.7 -52.1 -48.8 34.3 29.5 -22.7 96 102 A T H > S+ 0 0 35 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.895 113.3 46.8 -61.4 -44.8 34.6 26.4 -20.5 97 103 A A H <>S+ 0 0 0 -4,-2.7 5,-2.1 2,-0.2 -1,-0.2 0.790 117.1 43.6 -73.4 -27.9 33.6 28.2 -17.3 98 104 A X H ><5S+ 0 0 5 -4,-2.1 3,-1.2 -5,-0.2 -2,-0.2 0.929 114.1 48.0 -78.7 -52.8 30.7 30.0 -18.9 99 105 A Q H 3<5S+ 0 0 124 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.887 124.3 34.3 -51.1 -40.4 29.3 27.0 -20.8 100 106 A N T 3<5S- 0 0 67 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.237 103.2-129.3-106.5 10.8 29.6 25.0 -17.6 101 107 A S T < 5 - 0 0 2 -3,-1.2 2,-0.9 1,-0.2 -3,-0.2 0.860 31.6-170.0 40.6 58.2 28.8 27.7 -15.2 102 108 A V >< - 0 0 0 -5,-2.1 4,-1.3 1,-0.2 3,-0.5 -0.661 9.3-164.6 -84.6 104.6 31.8 27.0 -13.0 103 109 A N H > S+ 0 0 15 -2,-0.9 4,-2.5 1,-0.2 5,-0.2 0.876 82.4 58.8 -59.4 -40.9 31.3 29.1 -9.9 104 110 A W H > S+ 0 0 12 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.869 102.7 53.7 -64.0 -33.4 34.9 28.8 -8.6 105 111 A Y H > S+ 0 0 0 -3,-0.5 4,-1.2 2,-0.2 -1,-0.2 0.912 113.1 41.1 -65.8 -43.3 36.3 30.4 -11.8 106 112 A F H X S+ 0 0 1 -4,-1.3 4,-2.6 2,-0.2 -2,-0.2 0.878 112.1 56.2 -73.6 -33.6 34.1 33.5 -11.6 107 113 A E H X S+ 0 0 55 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.861 105.0 52.3 -67.8 -31.7 34.5 33.8 -7.8 108 114 A R H X S+ 0 0 71 -4,-2.0 4,-0.7 -5,-0.2 -1,-0.2 0.799 107.7 51.5 -72.2 -28.7 38.3 33.9 -8.3 109 115 A I H >< S+ 0 0 0 -4,-1.2 3,-1.3 1,-0.2 -2,-0.2 0.956 110.5 50.3 -66.2 -46.3 37.9 36.8 -10.9 110 116 A S H >< S+ 0 0 7 -4,-2.6 3,-1.9 1,-0.3 -2,-0.2 0.814 98.5 66.2 -60.3 -34.1 35.8 38.5 -8.3 111 117 A D H 3< S+ 0 0 114 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.808 100.3 51.4 -55.8 -35.8 38.4 38.0 -5.6 112 118 A Q T << S+ 0 0 97 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 0.087 93.0 90.5 -90.0 17.5 40.7 40.3 -7.5 113 119 A I S < S- 0 0 3 -3,-1.9 2,-0.1 4,-0.0 -1,-0.0 -0.940 70.1-132.4-128.3 112.4 38.2 43.3 -7.9 114 120 A P >> - 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0 0 0 -3,-0.7 2,-1.0 1,-0.2 -3,-0.2 0.889 32.1-164.7 49.4 65.9 31.9 33.0 49.5 343 108 B V >>< - 0 0 0 -5,-2.7 4,-1.2 1,-0.2 3,-0.7 -0.635 10.2-165.3 -94.3 102.0 35.2 34.2 50.8 344 109 B N H >> S+ 0 0 26 -2,-1.0 4,-2.1 1,-0.3 3,-0.8 0.876 82.9 52.5 -54.1 -51.1 34.7 36.8 53.5 345 110 B W H 3> S+ 0 0 6 1,-0.3 4,-2.3 2,-0.2 -1,-0.3 0.818 102.9 58.5 -59.3 -36.5 38.2 38.2 53.6 346 111 B Y H <> S+ 0 0 0 -3,-0.7 4,-1.0 1,-0.2 -1,-0.3 0.882 111.4 40.0 -62.4 -43.6 38.4 38.8 50.0 347 112 B F H < S+ 0 0 0 -4,-1.0 3,-1.0 1,-0.2 4,-0.3 0.919 109.7 52.5 -66.2 -49.2 37.5 45.4 48.8 351 116 B S H >< S+ 0 0 8 -4,-2.4 3,-1.5 1,-0.3 -2,-0.2 0.801 98.1 64.2 -66.0 -29.1 35.2 47.1 51.2 352 117 B D H 3< S+ 0 0 130 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.830 100.1 55.0 -63.9 -28.8 38.1 48.8 53.2 353 118 B Q T << S+ 0 0 97 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.544 91.5 91.2 -81.8 -7.8 38.9 50.8 50.0 354 119 B I S < S- 0 0 9 -3,-1.5 2,-0.4 -4,-0.3 -50,-0.0 -0.671 71.9-134.7 -88.8 137.2 35.4 52.2 49.7 355 120 B P >> - 0 0 42 0, 0.0 4,-1.9 0, 0.0 3,-1.1 -0.818 19.9-118.7 -92.8 142.1 34.4 55.5 51.3 356 121 B K H 3> S+ 0 0 103 -2,-0.4 4,-3.1 1,-0.3 5,-0.2 0.731 109.1 55.0 -43.2 -36.8 31.2 55.9 53.2 357 122 B N H 3> S+ 0 0 114 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.805 107.8 46.7 -82.0 -34.4 29.7 58.6 50.8 358 123 B Y H <> S+ 0 0 29 -3,-1.1 4,-2.4 2,-0.2 -1,-0.2 0.859 114.9 49.0 -62.4 -43.3 30.1 56.6 47.7 359 124 B T H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.962 115.2 43.1 -68.1 -45.7 28.5 53.6 49.5 360 125 B A H X S+ 0 0 42 -4,-3.1 4,-1.1 1,-0.2 5,-0.2 0.933 112.1 54.7 -65.2 -43.8 25.7 55.7 50.8 361 126 B T H >X S+ 0 0 59 -4,-2.4 4,-2.2 1,-0.2 3,-0.9 0.918 110.9 44.8 -51.6 -49.0 25.3 57.4 47.4 362 127 B Q H 3X S+ 0 0 5 -4,-2.4 4,-2.6 1,-0.3 -1,-0.2 0.883 107.8 58.2 -67.9 -38.5 24.9 54.1 45.6 363 128 B L H 3<>S+ 0 0 0 -4,-2.1 5,-1.8 2,-0.2 4,-0.3 0.631 108.8 45.4 -69.6 -16.2 22.5 52.8 48.3 364 129 B K H <<5S+ 0 0 141 -4,-1.1 -2,-0.2 -3,-0.9 -1,-0.2 0.818 114.6 47.3 -86.2 -44.5 20.1 55.8 47.6 365 130 B Q H <5S+ 0 0 121 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.848 120.1 40.9 -54.1 -37.2 20.4 55.3 43.8 366 131 B L T <5S- 0 0 20 -4,-2.6 -1,-0.2 -5,-0.2 -3,-0.2 0.625 101.6-131.8 -92.8 -16.9 19.8 51.5 44.3 367 132 B N T 5 - 0 0 86 -4,-0.3 2,-1.5 -3,-0.2 -3,-0.2 0.865 34.4-173.8 65.9 42.6 17.1 51.8 47.0 368 133 B Y > < - 0 0 0 -5,-1.8 3,-1.8 -6,-0.1 -1,-0.2 -0.488 33.2-102.1 -82.8 85.5 18.9 49.3 49.1 369 134 B G T 3 S+ 0 0 0 -2,-1.5 18,-0.2 1,-0.3 16,-0.1 -0.040 97.8 2.5 46.0-138.9 16.7 48.5 52.1 370 135 B N T 3 S- 0 0 53 16,-2.5 -1,-0.3 1,-0.1 3,-0.1 0.646 72.5-152.4 -27.2 -49.1 17.7 50.2 55.4 371 136 B K < + 0 0 95 -3,-1.8 2,-0.9 15,-0.3 -2,-0.1 0.630 46.6 146.5 58.4 21.4 20.7 52.2 53.9 372 137 B N + 0 0 81 12,-0.2 -1,-0.2 14,-0.2 -2,-0.1 -0.735 28.1 177.4 -95.7 102.0 21.9 51.9 57.5 373 138 B L > - 0 0 10 -2,-0.9 3,-1.5 1,-0.2 4,-0.2 0.400 17.7-170.5 -84.3 -0.2 25.7 51.7 57.4 374 139 B G T 3 S- 0 0 34 1,-0.3 -1,-0.2 2,-0.1 5,-0.0 -0.132 70.4 -20.8 49.5-136.9 25.9 51.6 61.2 375 140 B S T 3 S- 0 0 74 4,-0.0 -1,-0.3 3,-0.0 -2,-0.1 0.628 90.1-123.3 -77.1 -16.6 29.6 52.0 62.1 376 141 B Y S < S+ 0 0 39 -3,-1.5 -2,-0.1 -4,-0.1 -20,-0.1 0.948 74.9 117.2 73.9 45.0 30.7 50.8 58.6 377 142 B K S S- 0 0 157 -4,-0.2 2,-1.1 0, 0.0 3,-0.2 0.384 99.7 -23.5 -98.7-110.8 32.8 47.9 59.8 378 143 B S S > S+ 0 0 38 1,-0.2 3,-2.0 3,-0.1 -30,-0.0 -0.479 85.8 162.4 -93.7 62.4 31.3 44.6 58.5 379 144 B Y T 3> + 0 0 0 -2,-1.1 6,-1.0 1,-0.3 4,-0.6 0.791 63.9 56.9 -61.5 -28.1 27.9 46.3 58.2 380 145 B W T 34 S+ 0 0 6 -3,-0.2 -87,-1.2 1,-0.1 2,-1.0 0.510 87.2 87.6 -80.3 -5.5 26.4 43.7 55.9 381 146 B X T <4 S- 0 0 36 -3,-2.0 -1,-0.1 1,-0.2 -3,-0.1 -0.773 120.9 -53.8-105.4 89.2 27.1 40.8 58.3 382 147 B E T 4 S+ 0 0 50 -2,-1.0 -1,-0.2 1,-0.1 -2,-0.1 0.847 115.8 93.6 52.3 50.0 24.1 40.5 60.7 383 148 B D S < S- 0 0 78 -4,-0.6 -1,-0.1 2,-0.4 -3,-0.1 0.043 91.5 -32.0-137.6-123.5 24.4 44.1 61.8 384 149 B S S S+ 0 0 16 -5,-0.2 2,-0.3 -11,-0.1 -12,-0.2 0.891 103.9 82.8 -86.7 -39.8 22.8 47.5 60.7 385 150 B L + 0 0 0 -6,-1.0 -2,-0.4 -14,-0.1 2,-0.3 -0.521 58.5 172.7 -72.8 127.8 22.2 47.0 57.0 386 151 B K + 0 0 74 -2,-0.3 -16,-2.5 -95,-0.2 2,-0.3 -0.975 11.4 176.5-138.0 147.9 18.9 45.2 56.3 387 152 B I E -N 290 0D 0 -97,-3.2 -97,-2.5 -2,-0.3 2,-0.2 -0.981 25.7-118.9-149.1 150.4 16.9 44.3 53.2 388 153 B S E > -N 289 0D 0 -2,-0.3 4,-2.6 -99,-0.3 -99,-0.2 -0.575 26.0-114.8 -92.1 155.6 13.7 42.3 52.5 389 154 B N H > S+ 0 0 2 -101,-0.6 4,-1.4 -103,-0.5 -102,-0.2 0.896 120.0 51.3 -51.7 -43.0 13.3 39.2 50.2 390 155 B L H > S+ 0 0 1 -104,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.913 110.1 47.8 -63.7 -43.2 11.2 41.3 48.0 391 156 B E H >>S+ 0 0 5 -105,-0.4 4,-3.0 2,-0.2 5,-0.7 0.858 101.1 65.2 -64.4 -37.0 13.7 44.1 47.8 392 157 B Q H X5S+ 0 0 1 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.959 109.8 39.4 -50.4 -47.5 16.5 41.6 47.1 393 158 B V H X5S+ 0 0 1 -4,-1.4 4,-3.0 2,-0.2 5,-0.3 0.947 119.6 44.9 -67.8 -47.1 14.7 40.9 43.7 394 159 B I H X5S+ 0 0 27 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.934 117.8 41.9 -66.5 -54.1 13.7 44.4 42.9 395 160 B V H X5S+ 0 0 6 -4,-3.0 4,-1.9 1,-0.2 -1,-0.2 0.878 117.6 48.6 -62.9 -36.8 16.9 46.1 43.7 396 161 B F H X - 0 0 55 -2,-0.4 4,-1.8 1,-0.1 5,-0.1 -0.202 11.4-123.6 -76.5 162.8 29.0 49.5 32.9 408 173 B K H > S+ 0 0 149 2,-0.2 4,-1.3 1,-0.2 -1,-0.1 0.745 112.8 57.4 -73.6 -27.7 28.1 46.5 30.7 409 174 B K H > S+ 0 0 131 2,-0.2 4,-2.4 3,-0.1 -1,-0.2 0.948 108.1 43.0 -65.1 -56.8 31.6 45.2 31.3 410 175 B A H > S+ 0 0 9 1,-0.2 4,-3.9 2,-0.2 5,-0.2 0.926 113.2 53.0 -54.0 -49.2 31.3 45.1 35.1 411 176 B K H X S+ 0 0 17 -4,-1.8 4,-3.2 1,-0.2 -1,-0.2 0.876 110.9 46.8 -59.5 -36.5 27.9 43.7 35.0 412 177 B N H X S+ 0 0 103 -4,-1.3 4,-2.4 2,-0.2 -1,-0.2 0.871 113.2 48.3 -79.6 -31.2 29.1 40.9 32.8 413 178 B Q H X S+ 0 0 20 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.921 113.7 46.9 -67.1 -47.1 32.1 40.3 35.0 414 179 B L H >X S+ 0 0 0 -4,-3.9 4,-1.3 2,-0.2 3,-1.0 0.976 111.5 53.2 -56.6 -53.9 29.8 40.2 38.0 415 180 B S H >X S+ 0 0 16 -4,-3.2 3,-0.9 1,-0.3 4,-0.8 0.905 106.4 51.0 -44.4 -55.0 27.4 37.9 36.1 416 181 B S H 3< S+ 0 0 71 -4,-2.4 3,-0.3 1,-0.3 -1,-0.3 0.779 106.7 54.7 -56.8 -31.5 30.1 35.4 35.3 417 182 B S H << S+ 0 0 8 -4,-1.4 -1,-0.3 -3,-1.0 -2,-0.2 0.733 109.1 50.0 -73.1 -23.8 31.1 35.3 39.0 418 183 B L H << S+ 0 0 1 -4,-1.3 12,-2.3 -3,-0.9 -2,-0.2 0.583 79.7 119.4 -88.3 -8.3 27.5 34.4 39.8 419 184 B L E < +K 429 0C 76 -4,-0.8 10,-0.2 -3,-0.3 3,-0.1 -0.379 25.1 157.1 -64.4 128.1 27.1 31.6 37.3 420 185 B I E + 0 0 67 8,-2.7 2,-0.4 1,-0.4 9,-0.2 0.707 59.8 15.4-118.4 -48.1 26.3 28.3 39.1 421 186 B K E +K 428 0C 75 7,-2.0 7,-3.4 2,-0.0 -1,-0.4 -0.995 58.3 171.0-135.6 141.9 24.6 25.9 36.6 422 187 B K E +K 427 0C 131 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.992 9.6 144.4-148.1 141.4 24.2 25.8 32.9 423 188 B N - 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