==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PENICILLIN-BINDING PROTEIN 05-DEC-11 3UY6 . COMPND 2 MOLECULE: REGULATORY PROTEIN BLAR1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR B.M.BAKER,O.Y.BORBULEVYCH . 504 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24299.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 346 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 2.4 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 . 27 5.4 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 . 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 0 1 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 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 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 0 192 0, 0.0 5,-0.0 0, 0.0 147,-0.0 0.000 360.0 360.0 360.0 -69.4 7.3 12.9 34.6 2 3 A S > - 0 0 70 132,-0.1 3,-1.0 1,-0.1 4,-0.1 -0.127 360.0 -96.6 -77.4 178.6 6.5 16.4 33.3 3 4 A I T 3 S+ 0 0 153 1,-0.2 3,-0.3 2,-0.1 -1,-0.1 0.704 125.1 47.2 -65.2 -22.5 3.6 18.7 34.3 4 5 A T T > S+ 0 0 52 1,-0.2 3,-0.9 2,-0.1 -1,-0.2 0.300 82.6 96.1-107.5 6.5 1.8 17.5 31.2 5 6 A D T < S+ 0 0 18 -3,-1.0 129,-0.2 1,-0.2 -1,-0.2 0.490 85.1 46.1 -81.0 -3.8 2.2 13.7 31.5 6 7 A Y T 3 S+ 0 0 138 -3,-0.3 47,-2.6 1,-0.1 2,-0.3 0.347 111.1 51.9-117.7 3.0 -1.1 13.0 33.2 7 8 A N B < -A 52 0A 64 -3,-0.9 2,-0.6 45,-0.3 45,-0.2 -1.000 62.3-144.3-151.4 135.9 -3.3 15.0 31.0 8 9 A Y + 0 0 29 43,-2.9 146,-0.1 -2,-0.3 -3,-0.1 -0.927 25.1 169.1-104.0 116.6 -4.2 15.4 27.3 9 10 A K + 0 0 149 -2,-0.6 -1,-0.1 -5,-0.1 42,-0.0 0.495 28.8 123.2-109.6 -9.8 -5.0 19.1 26.6 10 11 A K - 0 0 114 1,-0.1 -2,-0.0 3,-0.0 3,-0.0 -0.398 64.0-117.4 -63.9 123.6 -5.0 19.4 22.8 11 12 A P - 0 0 79 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.210 22.7-113.6 -59.8 148.5 -8.4 20.8 21.6 12 13 A L - 0 0 33 2,-0.1 2,-0.8 1,-0.1 4,-0.1 -0.786 20.0-161.9 -82.5 121.7 -10.6 18.6 19.3 13 14 A H + 0 0 151 -2,-0.6 2,-0.3 2,-0.1 -1,-0.1 -0.549 66.2 83.1 -98.5 65.0 -10.7 20.3 15.9 14 15 A N S S- 0 0 52 -2,-0.8 2,-0.2 28,-0.0 27,-0.1 -0.969 91.5 -85.7-164.6 151.5 -13.8 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 -0.547 52.2-176.9 -65.2 133.9 -17.5 17.9 15.7 16 17 A Y E -b 42 0B 134 -2,-0.2 2,-0.4 25,-0.2 27,-0.2 -0.995 19.1-156.0-141.7 148.0 -18.2 16.3 19.1 17 18 A Q E -b 43 0B 107 25,-2.5 27,-2.9 -2,-0.3 2,-0.4 -0.984 17.4-134.4-125.5 131.5 -21.3 15.1 21.0 18 19 A I E -b 44 0B 102 -2,-0.4 2,-0.2 25,-0.2 27,-0.2 -0.742 24.9-159.6 -87.1 128.8 -21.5 14.8 24.8 19 20 A L E -b 45 0B 19 25,-3.3 27,-0.5 -2,-0.4 2,-0.4 -0.671 16.4-144.0-102.8 160.0 -23.1 11.5 25.9 20 21 A D + 0 0 125 -2,-0.2 3,-0.2 25,-0.1 25,-0.1 -0.847 37.0 149.1-123.8 93.4 -24.7 10.5 29.3 21 22 A K > + 0 0 29 -2,-0.4 4,-1.8 1,-0.1 3,-0.4 -0.071 28.6 123.3-110.4 31.3 -23.9 6.8 29.9 22 23 A S H > + 0 0 52 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.801 68.3 57.2 -67.3 -31.2 -23.8 7.1 33.7 23 24 A K H 4 S+ 0 0 201 -3,-0.2 -1,-0.2 2,-0.2 4,-0.1 0.857 108.9 45.3 -66.3 -36.9 -26.5 4.4 34.2 24 25 A I H 4 S+ 0 0 35 -3,-0.4 -2,-0.2 1,-0.2 -1,-0.2 0.858 112.8 50.5 -76.3 -37.7 -24.5 1.8 32.3 25 26 A F H >< S+ 0 0 1 -4,-1.8 3,-2.0 1,-0.2 -2,-0.2 0.856 86.0 166.1 -66.0 -35.4 -21.3 2.8 34.2 26 27 A G T 3< - 0 0 53 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.1 -0.398 68.8 -5.9 65.0-125.2 -23.2 2.5 37.5 27 28 A S T 3 S+ 0 0 106 -2,-0.2 -1,-0.3 -3,-0.1 2,-0.1 0.513 117.9 96.0 -78.7 -10.3 -20.8 2.4 40.5 28 29 A N < - 0 0 27 -3,-2.0 2,-0.4 202,-0.1 202,-0.3 -0.470 65.7-145.4 -79.7 155.6 -17.8 2.3 38.2 29 30 A S E +C 229 0B 54 200,-2.1 199,-2.5 -2,-0.1 200,-1.3 -0.955 46.3 76.7-120.7 144.3 -16.0 5.5 37.2 30 31 A G E -C 227 0B 1 -2,-0.4 2,-0.3 197,-0.3 197,-0.2 -0.985 62.2 -81.3 158.8-151.5 -14.3 6.4 33.9 31 32 A S E -C 226 0B 0 195,-1.9 195,-2.3 -2,-0.3 2,-0.4 -0.879 15.4-149.1-143.3 168.8 -15.1 7.5 30.4 32 33 A F E -CD 225 45B 0 13,-1.7 13,-3.5 -2,-0.3 2,-0.4 -0.988 14.6-177.7-144.0 139.4 -16.2 6.3 26.9 33 34 A V E -CD 224 44B 0 191,-2.1 191,-2.2 -2,-0.4 2,-0.3 -0.996 0.5-178.4-136.8 135.7 -15.2 7.8 23.6 34 35 A M E -CD 223 43B 3 9,-2.4 9,-2.9 -2,-0.4 2,-0.4 -0.999 9.0-161.2-136.6 141.9 -16.3 6.8 20.1 35 36 A Y E -CD 222 42B 12 187,-3.0 187,-1.9 -2,-0.3 2,-0.5 -0.976 8.5-152.3-116.5 135.6 -15.3 8.2 16.7 36 37 A S E >> -CD 221 41B 3 5,-2.1 4,-1.9 -2,-0.4 5,-1.1 -0.931 4.5-154.4-109.6 126.4 -17.4 7.6 13.5 37 38 A M T 45S+ 0 0 63 183,-2.5 -1,-0.1 -2,-0.5 184,-0.1 0.912 95.7 45.1 -62.7 -44.5 -15.5 7.6 10.2 38 39 A A T 45S+ 0 0 78 182,-0.3 -1,-0.2 1,-0.2 183,-0.1 0.861 121.4 38.5 -72.4 -34.4 -18.6 8.6 8.1 39 40 A A T 45S- 0 0 45 2,-0.2 -1,-0.2 -24,-0.0 -2,-0.2 0.718 92.5-144.9 -85.2 -23.4 -19.6 11.3 10.5 40 41 A D T <5 + 0 0 80 -4,-1.9 -25,-0.7 1,-0.2 2,-0.3 0.947 59.7 124.3 53.1 52.9 -16.0 12.4 11.3 41 42 A A E < -bD 15 36B 11 -5,-1.1 -5,-2.1 -27,-0.1 2,-0.3 -0.997 58.8-131.7-148.6 146.8 -17.2 13.1 14.8 42 43 A Y E -bD 16 35B 5 -27,-2.2 -25,-2.5 -2,-0.3 2,-0.5 -0.741 9.3-160.3-101.6 143.0 -16.5 12.1 18.4 43 44 A Y E -bD 17 34B 45 -9,-2.9 -9,-2.4 -2,-0.3 2,-0.4 -0.997 21.2-173.0-122.1 120.1 -19.0 11.0 21.0 44 45 A I E -bD 18 33B 0 -27,-2.9 -25,-3.3 -2,-0.5 2,-0.5 -0.976 22.7-164.4-128.6 126.9 -17.8 11.3 24.5 45 46 A Y E S+bD 19 32B 26 -13,-3.5 -13,-1.7 -2,-0.4 -25,-0.1 -0.969 85.8 3.2 -99.9 128.5 -19.0 10.3 28.0 46 47 A N S > S- 0 0 64 -27,-0.5 4,-2.0 -2,-0.5 -1,-0.2 0.995 73.2-167.5 62.1 72.9 -17.2 12.2 30.8 47 48 A E H > S+ 0 0 64 -3,-0.2 4,-0.6 2,-0.2 107,-0.1 0.817 80.4 52.1 -62.9 -37.4 -15.0 14.5 28.7 48 49 A K H >4 S+ 0 0 154 1,-0.2 3,-1.1 2,-0.2 4,-0.3 0.942 113.5 44.4 -61.6 -48.2 -12.7 15.7 31.6 49 50 A E H >4 S+ 0 0 31 1,-0.3 3,-1.2 2,-0.2 104,-0.3 0.809 103.8 65.7 -71.2 -27.9 -11.9 12.1 32.6 50 51 A S H 3< S+ 0 0 0 -4,-2.0 104,-2.7 1,-0.2 103,-0.4 0.706 102.1 50.2 -64.8 -19.8 -11.5 11.1 29.0 51 52 A R T << S+ 0 0 35 -3,-1.1 -43,-2.9 -4,-0.6 2,-0.3 0.447 83.4 105.1 -97.9 -5.9 -8.4 13.4 28.9 52 53 A K B < S-A 7 0A 71 -3,-1.2 101,-0.6 -4,-0.3 2,-0.4 -0.616 71.9-129.1 -76.9 133.4 -6.7 12.0 32.0 53 54 A R E +O 152 0C 32 -47,-2.6 2,-0.3 -2,-0.3 99,-0.3 -0.758 32.2 173.5 -92.8 133.2 -3.8 9.8 31.0 54 55 A Y E -O 151 0C 49 97,-2.7 97,-2.8 -2,-0.4 153,-0.0 -0.910 44.0 -81.6-130.9 156.5 -3.5 6.3 32.5 55 56 A S - 0 0 3 -2,-0.3 95,-0.2 95,-0.3 89,-0.1 -0.343 36.1-141.8 -52.2 130.4 -1.1 3.4 31.9 56 57 A P > - 0 0 0 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 0.711 29.6-175.3 -71.0 -15.8 -2.4 1.5 28.8 57 58 A N G > - 0 0 0 87,-1.5 3,-1.7 1,-0.2 4,-0.2 -0.263 67.3 -7.4 47.8-131.6 -1.6 -1.9 30.3 58 59 A S G > S+ 0 0 11 1,-0.3 3,-1.3 2,-0.2 4,-0.3 0.595 121.2 78.7 -74.1 -8.6 -2.3 -4.7 27.7 59 60 A T G X S+ 0 0 0 -3,-1.7 3,-1.3 1,-0.3 4,-0.3 0.777 82.7 67.3 -68.4 -23.3 -3.9 -2.4 25.2 60 61 A Y G X> S+ 0 0 0 -3,-1.7 4,-2.2 1,-0.2 3,-1.2 0.705 78.2 80.6 -65.5 -19.4 -0.4 -1.4 24.2 61 62 A K H <> S+ 0 0 1 -3,-1.3 4,-2.3 1,-0.3 -1,-0.2 0.785 81.6 67.2 -60.7 -22.6 0.0 -5.0 22.9 62 63 A I H <> S+ 0 0 0 -3,-1.3 4,-1.9 -4,-0.3 -1,-0.3 0.914 106.8 38.9 -51.9 -46.5 -1.8 -3.6 19.8 63 64 A Y H <> S+ 0 0 0 -3,-1.2 4,-2.9 -4,-0.3 -2,-0.2 0.882 112.2 54.4 -79.6 -40.1 1.2 -1.4 19.2 64 65 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.889 110.3 49.7 -56.7 -42.4 3.8 -4.1 20.1 65 66 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.950 112.1 46.8 -60.4 -49.2 2.1 -6.4 17.5 66 67 A M H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.898 114.7 46.8 -57.8 -45.0 2.2 -3.6 14.9 67 68 A F H X S+ 0 0 0 -4,-2.9 4,-2.0 2,-0.2 6,-0.2 0.886 111.2 51.6 -67.9 -36.7 5.9 -2.9 15.7 68 69 A G H <>S+ 0 0 0 -4,-2.3 5,-1.9 -5,-0.2 6,-1.6 0.857 113.6 45.2 -70.6 -32.1 6.8 -6.6 15.6 69 70 A L H ><5S+ 0 0 8 -4,-2.2 3,-1.2 3,-0.2 -2,-0.2 0.925 112.6 50.3 -71.6 -43.1 5.1 -6.9 12.2 70 71 A D H 3<5S+ 0 0 37 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.810 115.9 41.9 -68.0 -32.8 6.8 -3.8 10.8 71 72 A R T 3<5S- 0 0 100 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.361 112.6-120.3 -94.6 2.2 10.2 -4.9 12.0 72 73 A H T < 5S+ 0 0 151 -3,-1.2 -3,-0.2 2,-0.2 -4,-0.1 0.697 72.3 133.7 60.0 26.2 9.5 -8.5 10.8 73 74 A I S > S- 0 0 126 1,-0.1 3,-1.9 0, 0.0 4,-0.7 -0.951 74.3-144.2-117.8 127.6 -2.9 -20.0 33.3 91 92 A D T 34 S+ 0 0 121 -2,-0.5 -1,-0.1 1,-0.3 3,-0.0 0.683 97.5 69.2 -59.3 -23.4 -2.4 -23.1 31.0 92 93 A A T 34 S+ 0 0 29 1,-0.2 -1,-0.3 2,-0.1 3,-0.3 0.749 102.5 46.9 -62.8 -27.5 -3.1 -21.0 27.9 93 94 A W T <4 S+ 0 0 45 -3,-1.9 2,-1.2 1,-0.2 -1,-0.2 0.753 95.5 78.5 -83.9 -27.0 0.2 -19.2 28.6 94 95 A N S < S+ 0 0 21 -4,-0.7 2,-0.3 -6,-0.1 -1,-0.2 -0.245 92.7 45.9 -81.9 48.0 2.1 -22.5 29.2 95 96 A K S S- 0 0 121 -2,-1.2 -11,-0.1 -3,-0.3 -10,-0.0 -0.962 99.0 -53.1-166.9 172.9 2.5 -23.5 25.5 96 97 A E - 0 0 109 -2,-0.3 2,-0.3 -13,-0.1 -14,-0.2 -0.177 55.8-162.2 -52.8 145.9 3.6 -22.3 22.1 97 98 A Q B -P 81 0D 4 -16,-2.2 -16,-2.5 4,-0.0 2,-0.2 -0.937 16.7-163.1-132.2 154.5 1.8 -19.1 20.8 98 99 A D > - 0 0 51 -2,-0.3 4,-2.3 -18,-0.2 5,-0.2 -0.708 48.4 -91.0-119.5-173.3 1.1 -17.3 17.6 99 100 A L H > S+ 0 0 1 -2,-0.2 4,-2.4 2,-0.2 5,-0.2 0.915 125.8 51.2 -63.6 -40.2 -0.0 -13.7 17.3 100 101 A N H > S+ 0 0 74 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.951 114.8 40.5 -58.4 -51.3 -3.7 -14.8 17.3 101 102 A T H > S+ 0 0 47 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.915 116.6 50.1 -67.8 -40.3 -3.5 -17.0 20.5 102 103 A A H <>S+ 0 0 0 -4,-2.3 5,-1.9 2,-0.2 4,-0.4 0.855 112.0 46.6 -69.2 -37.5 -1.3 -14.5 22.3 103 104 A M H ><5S+ 0 0 4 -4,-2.4 3,-0.8 -5,-0.2 -1,-0.2 0.925 113.6 49.3 -68.4 -43.5 -3.5 -11.5 21.6 104 105 A Q H 3<5S+ 0 0 138 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.816 120.5 34.8 -62.6 -39.1 -6.7 -13.4 22.6 105 106 A N T 3<5S- 0 0 63 -4,-2.1 -1,-0.2 -5,-0.2 3,-0.2 0.319 103.4-125.5-103.1 8.8 -5.2 -14.7 25.9 106 107 A S T < 5 - 0 0 22 -3,-0.8 2,-0.9 -4,-0.4 -3,-0.2 0.906 34.4-167.8 44.6 51.4 -3.1 -11.5 26.7 107 108 A V >>< - 0 0 0 -5,-1.9 4,-1.1 1,-0.2 3,-0.6 -0.630 6.2-162.0 -78.0 106.9 -0.0 -13.7 27.0 108 109 A V H 3> S+ 0 0 29 -2,-0.9 4,-2.4 1,-0.2 3,-0.3 0.898 80.8 56.9 -64.4 -42.5 2.5 -11.4 28.5 109 110 A W H 3> S+ 0 0 9 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.777 101.1 58.3 -64.2 -30.9 5.7 -13.2 27.8 110 111 A Y H <> S+ 0 0 0 -3,-0.6 4,-1.8 2,-0.2 -1,-0.2 0.952 112.0 40.0 -58.2 -51.7 5.0 -13.2 24.0 111 112 A F H X S+ 0 0 0 -4,-1.1 4,-2.6 -3,-0.3 -2,-0.2 0.825 112.8 54.9 -75.0 -29.6 4.8 -9.4 23.9 112 113 A E H X S+ 0 0 63 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.889 106.3 52.8 -66.8 -38.4 7.7 -9.0 26.3 113 114 A R H X S+ 0 0 72 -4,-2.1 4,-0.7 -5,-0.2 -2,-0.2 0.912 111.8 46.3 -63.1 -42.0 9.8 -11.1 23.9 114 115 A I H >X S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.2 4,-0.6 0.947 110.7 51.9 -58.7 -52.0 8.8 -8.8 21.0 115 116 A S H >< S+ 0 0 1 -4,-2.6 3,-0.8 1,-0.3 -2,-0.2 0.823 103.0 58.9 -59.0 -35.5 9.5 -5.6 23.0 116 117 A D H 3< S+ 0 0 117 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.768 104.5 51.2 -67.2 -24.3 13.0 -6.8 24.0 117 118 A Q H << S+ 0 0 107 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.2 0.588 92.9 88.3 -86.2 -13.4 14.0 -7.1 20.2 118 119 A I S << S- 0 0 3 -3,-0.8 -50,-0.0 -4,-0.6 -51,-0.0 -0.806 80.1-128.4 -91.6 119.7 12.8 -3.6 19.5 119 120 A P >> - 0 0 51 0, 0.0 4,-1.5 0, 0.0 3,-0.9 -0.333 18.1-121.6 -64.6 142.6 15.5 -0.9 20.0 120 121 A K H 3> S+ 0 0 106 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.816 109.4 59.4 -55.0 -38.0 14.4 2.1 22.2 121 122 A N H 3> S+ 0 0 120 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.827 104.2 50.5 -64.5 -30.3 15.1 4.7 19.4 122 123 A Y H <> S+ 0 0 26 -3,-0.9 4,-2.6 2,-0.2 -1,-0.2 0.928 111.9 47.3 -68.6 -49.0 12.6 3.0 17.0 123 124 A T H X S+ 0 0 0 -4,-1.5 4,-3.0 2,-0.2 5,-0.2 0.930 111.6 50.0 -58.6 -47.8 9.9 3.0 19.7 124 125 A A H X S+ 0 0 46 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.922 111.8 48.9 -57.0 -48.4 10.6 6.6 20.6 125 126 A T H X S+ 0 0 65 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.909 113.6 47.8 -54.7 -44.3 10.3 7.5 16.8 126 127 A Q H X S+ 0 0 6 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.919 110.4 48.4 -65.8 -45.6 7.0 5.6 16.6 127 128 A L H X>S+ 0 0 1 -4,-3.0 5,-2.5 1,-0.2 4,-0.6 0.839 113.1 50.1 -66.8 -34.3 5.4 7.1 19.7 128 129 A K H ><5S+ 0 0 148 -4,-2.0 3,-0.5 -5,-0.2 -1,-0.2 0.914 113.2 44.8 -61.8 -48.3 6.3 10.6 18.5 129 130 A Q H 3<5S+ 0 0 120 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.813 118.5 43.5 -70.3 -28.2 4.9 9.9 15.0 130 131 A L H 3<5S- 0 0 18 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.530 104.1-128.7 -92.1 -9.6 1.7 8.3 16.4 131 132 A N T <<5 - 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