==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-FEB-98 1OME . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR S.BANERJEE,U.PIEPER,O.HERZBERG . 481 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20554.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 339 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 15.4 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 . 2 0.4 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 . 25 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 146 30.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.9 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 2 0 0 1 2 0 2 7 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 3 0 3 0 2 1 2 1 0 0 0 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 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 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 31 A K 0 0 92 0, 0.0 2,-0.3 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0-169.3 59.0 52.0 74.8 2 32 A E - 0 0 96 1,-0.1 4,-0.4 235,-0.0 234,-0.1 -0.777 360.0-140.4 -96.6 152.9 58.7 51.7 78.5 3 33 A L S > S+ 0 0 14 -2,-0.3 4,-1.7 2,-0.2 3,-0.2 0.699 104.5 63.2 -77.0 -34.1 57.3 48.6 79.9 4 34 A N H > S+ 0 0 87 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.897 105.4 47.1 -59.1 -37.2 55.5 50.8 82.4 5 35 A D H > S+ 0 0 84 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.705 104.4 56.6 -80.1 -27.0 53.7 52.3 79.5 6 36 A L H > S+ 0 0 11 -4,-0.4 4,-3.3 2,-0.2 6,-0.3 0.831 106.5 52.1 -71.3 -32.8 52.7 49.0 77.7 7 37 A E H X>S+ 0 0 33 -4,-1.7 5,-1.7 2,-0.2 4,-1.3 0.984 114.7 43.5 -60.8 -52.5 51.0 48.0 81.0 8 38 A K H <5S+ 0 0 157 -4,-1.6 3,-0.3 1,-0.2 -2,-0.2 0.917 116.2 48.3 -57.3 -47.9 49.2 51.4 80.7 9 39 A K H <5S+ 0 0 126 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.913 125.2 26.2 -64.1 -44.0 48.6 50.9 77.0 10 40 A Y H <5S- 0 0 19 -4,-3.3 -1,-0.2 2,-0.1 -2,-0.2 0.387 102.3-121.4-107.6 8.8 47.2 47.4 77.1 11 41 A N T <5 + 0 0 79 -4,-1.3 208,-2.7 -3,-0.3 209,-0.4 0.907 69.2 133.9 53.9 47.3 45.8 47.5 80.6 12 42 A A E < -A 218 0A 4 -5,-1.7 2,-0.5 -6,-0.3 206,-0.2 -0.657 61.0-122.1-121.9 169.9 48.1 44.5 81.6 13 43 A H E -A 217 0A 55 204,-2.0 204,-1.7 -2,-0.2 2,-0.4 -0.988 32.9-164.4-113.2 125.4 50.5 43.3 84.2 14 44 A I E -A 216 0A 0 -2,-0.5 2,-0.4 202,-0.2 202,-0.2 -0.944 14.9-176.2-113.2 133.0 53.9 42.4 82.8 15 45 A G E +A 215 0A 0 200,-2.7 200,-2.9 -2,-0.4 2,-0.4 -0.998 18.3 169.9-118.2 132.5 56.7 40.4 84.4 16 46 A V E +AB 214 29A 0 13,-2.5 13,-2.4 -2,-0.4 2,-0.4 -0.999 16.7 177.5-147.3 140.6 60.0 40.1 82.3 17 47 A Y E -AB 213 28A 0 196,-1.9 196,-3.1 -2,-0.4 2,-0.3 -0.976 7.3-179.7-139.0 129.1 63.5 38.9 82.9 18 48 A A E -AB 212 27A 0 9,-2.5 9,-2.1 -2,-0.4 2,-0.4 -0.968 3.7-173.6-130.7 142.9 66.2 38.9 80.3 19 49 A L E -AB 211 26A 18 192,-1.3 192,-2.4 -2,-0.3 2,-0.7 -0.988 19.0-147.1-137.1 119.9 69.8 37.7 80.7 20 50 A D E > -A 210 0A 15 5,-2.6 4,-2.2 -2,-0.4 5,-0.2 -0.850 13.3-161.3 -84.2 114.2 72.5 38.1 78.1 21 51 A T T 4 S+ 0 0 34 188,-1.9 -1,-0.2 -2,-0.7 189,-0.1 0.699 84.6 58.9 -78.1 -8.6 74.4 34.9 78.8 22 52 A K T 4 S+ 0 0 123 187,-0.2 -1,-0.2 186,-0.1 188,-0.1 0.920 124.3 14.6 -80.7 -39.6 77.5 36.3 77.0 23 53 A S T 4 S- 0 0 80 2,-0.1 -2,-0.2 -3,-0.0 -1,-0.1 0.780 98.4-120.3-106.6 -35.5 78.0 39.4 79.1 24 54 A G < + 0 0 46 -4,-2.2 2,-0.3 1,-0.3 -3,-0.1 0.476 57.9 154.9 105.1 9.6 75.9 38.6 82.1 25 55 A K - 0 0 83 -5,-0.2 -5,-2.6 -6,-0.1 2,-0.4 -0.528 25.6-157.2 -76.5 129.3 73.7 41.6 81.6 26 56 A E E -B 19 0A 73 -2,-0.3 2,-0.5 -7,-0.2 -7,-0.2 -0.830 16.5-163.0-112.8 140.9 70.1 41.6 83.0 27 57 A V E -B 18 0A 18 -9,-2.1 -9,-2.5 -2,-0.4 2,-0.4 -0.984 21.3-176.4-107.5 126.6 66.9 43.4 82.2 28 59 A K E +B 17 0A 103 -2,-0.5 -11,-0.2 -11,-0.2 2,-0.2 -0.989 18.0 162.2-123.1 138.9 64.3 43.1 84.9 29 60 A F E S-B 16 0A 27 -13,-2.4 -13,-2.5 -2,-0.4 -2,-0.0 -0.720 86.6 -14.4-151.3 105.7 60.7 44.4 85.1 30 61 A N S > S+ 0 0 62 -15,-0.3 3,-1.2 -2,-0.2 105,-0.1 0.844 88.8 156.2 65.6 41.0 58.4 42.8 87.7 31 62 A S T 3 + 0 0 11 1,-0.3 104,-2.2 -16,-0.1 105,-0.4 0.716 65.3 44.8 -59.9 -45.8 61.0 40.1 88.0 32 63 A D T 3 S+ 0 0 138 102,-0.1 2,-0.4 101,-0.1 -1,-0.3 0.217 89.3 114.0 -93.2 14.7 60.3 38.9 91.5 33 64 A K < - 0 0 76 -3,-1.2 2,-0.4 1,-0.0 102,-0.1 -0.730 65.7-122.6 -91.0 135.6 56.5 38.9 90.9 34 65 A R + 0 0 112 -2,-0.4 2,-0.3 99,-0.2 99,-0.2 -0.652 30.7 176.5 -82.4 128.7 54.6 35.5 90.9 35 66 A F E -E 132 0B 3 97,-2.4 97,-2.0 -2,-0.4 2,-0.4 -0.941 31.9-120.0-127.5 140.9 52.6 34.4 88.0 36 67 A A E -E 131 0B 43 -2,-0.3 2,-0.2 95,-0.2 95,-0.2 -0.724 38.9-170.0 -80.2 127.9 50.7 31.2 87.4 37 68 A Y + 0 0 38 93,-1.3 2,-0.1 -2,-0.4 178,-0.0 -0.678 17.7 174.7-117.2 173.7 52.1 29.5 84.3 38 69 A A > + 0 0 35 -2,-0.2 3,-1.8 151,-0.1 4,-0.1 0.024 68.3 13.0-141.6-105.0 51.1 26.5 82.2 39 70 A S G > S+ 0 0 3 1,-0.3 3,-1.5 2,-0.2 4,-0.3 0.564 106.7 76.0 -70.8 -13.5 52.7 25.2 79.0 40 71 A T G > S+ 0 0 0 1,-0.2 3,-1.3 2,-0.2 4,-0.4 0.817 89.2 64.7 -63.3 -27.2 55.9 27.1 79.1 41 72 A S G <> S+ 0 0 21 -3,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.560 79.9 80.7 -67.0 -11.8 56.9 24.5 81.8 42 73 A K H <> S+ 0 0 7 -3,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.811 88.6 55.5 -65.3 -23.2 56.8 21.7 79.2 43 74 A A H <> S+ 0 0 0 -3,-1.3 4,-1.6 -4,-0.3 -1,-0.2 0.813 105.7 51.2 -81.1 -22.5 60.3 22.8 78.1 44 75 A I H > S+ 0 0 7 -4,-0.4 4,-1.4 -3,-0.2 -2,-0.2 0.918 112.2 44.7 -72.5 -46.2 61.6 22.4 81.6 45 76 A N H X S+ 0 0 12 -4,-1.8 4,-1.5 2,-0.2 3,-0.3 0.894 111.6 53.5 -69.5 -40.9 60.2 18.9 81.9 46 77 A S H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.890 109.7 50.5 -60.1 -39.8 61.5 18.0 78.3 47 78 A A H < S+ 0 0 0 -4,-1.6 4,-0.5 1,-0.2 -1,-0.2 0.746 105.4 53.2 -71.8 -26.4 65.0 19.2 79.4 48 79 A I H < S+ 0 0 3 -4,-1.4 3,-0.2 -3,-0.3 -1,-0.2 0.874 111.6 46.8 -75.6 -35.0 65.1 17.1 82.7 49 80 A L H >X S+ 0 0 3 -4,-1.5 3,-1.9 1,-0.2 4,-0.5 0.901 108.7 54.1 -68.1 -42.9 64.3 13.8 80.7 50 81 A L T 3< S+ 0 0 4 -4,-2.0 101,-0.4 1,-0.3 3,-0.3 0.720 98.3 67.6 -68.6 -13.9 66.9 14.7 78.0 51 82 A E T 34 S+ 0 0 53 -4,-0.5 -1,-0.3 -3,-0.2 -2,-0.2 0.583 112.2 29.4 -74.0 -11.5 69.4 15.0 80.9 52 83 A Q T <4 S+ 0 0 115 -3,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.260 111.0 68.0-132.7 10.8 69.1 11.2 81.6 53 84 A V S < S- 0 0 13 -4,-0.5 -1,-0.2 -3,-0.3 2,-0.1 -0.956 75.6-136.4-135.4 112.5 68.3 9.7 78.2 54 87 A P > - 0 0 64 0, 0.0 3,-2.0 0, 0.0 4,-0.2 -0.427 28.8-111.6 -64.0 144.1 71.1 9.8 75.5 55 88 A Y G > S+ 0 0 77 1,-0.3 3,-2.2 2,-0.2 4,-0.2 0.847 117.7 57.4 -45.2 -44.2 69.8 10.8 72.0 56 89 A N G > S+ 0 0 126 1,-0.3 3,-0.5 2,-0.1 -1,-0.3 0.795 105.7 54.6 -60.0 -23.1 70.4 7.3 70.5 57 90 A K G X S+ 0 0 93 -3,-2.0 3,-1.1 1,-0.2 -1,-0.3 0.342 79.3 92.8 -91.1 5.8 68.1 6.0 73.4 58 91 A L G < + 0 0 1 -3,-2.2 29,-2.2 1,-0.2 28,-1.5 0.650 69.5 74.2 -77.1 -11.1 65.2 8.3 72.5 59 92 A N G < + 0 0 114 -3,-0.5 -1,-0.2 -4,-0.2 2,-0.1 0.376 67.3 123.0 -76.0 -6.3 63.7 5.6 70.3 60 93 A K < - 0 0 97 -3,-1.1 26,-1.0 25,-0.1 2,-0.3 -0.417 58.4-133.9 -55.1 133.8 62.6 3.7 73.4 61 94 A K E -F 85 0C 125 24,-0.2 2,-0.3 -2,-0.1 24,-0.3 -0.770 17.4-162.7-105.1 142.7 58.9 3.1 73.3 62 95 A V E -F 84 0C 14 22,-2.9 22,-2.5 -2,-0.3 2,-0.3 -0.913 23.0-123.6-116.8 146.0 56.1 3.6 76.0 63 96 A H E -F 83 0C 97 -2,-0.3 2,-0.5 20,-0.2 20,-0.3 -0.732 21.6-144.0 -86.1 139.7 52.7 2.1 75.8 64 97 A I E -F 82 0C 0 18,-3.4 17,-2.7 15,-0.4 18,-0.6 -0.891 17.7-177.0-113.2 129.7 49.6 4.3 76.0 65 98 A N >> - 0 0 75 -2,-0.5 3,-1.9 15,-0.2 4,-0.8 -0.810 42.0-102.4-118.0 169.5 46.4 3.5 77.7 66 99 A K G >4 S+ 0 0 112 -2,-0.3 3,-0.5 1,-0.3 14,-0.1 0.794 117.7 59.5 -51.2 -30.2 43.1 5.1 78.1 67 100 A D G 34 S+ 0 0 135 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.712 97.4 58.1 -83.1 -16.4 43.9 6.1 81.6 68 101 A D G <4 S+ 0 0 34 -3,-1.9 -1,-0.2 2,-0.0 2,-0.2 0.747 85.1 105.3 -75.0 -28.1 47.0 8.2 80.6 69 102 A I << + 0 0 27 -4,-0.8 2,-0.2 -3,-0.5 3,-0.0 -0.413 44.8 171.8 -63.4 124.1 44.8 10.4 78.3 70 103 A V - 0 0 51 -2,-0.2 30,-0.3 1,-0.1 29,-0.1 -0.762 42.3 -67.2-123.6 166.3 44.0 13.9 79.5 71 104 A A S S+ 0 0 48 -2,-0.2 28,-0.2 1,-0.2 362,-0.2 -0.268 111.4 25.3 -60.4 144.0 42.3 16.8 77.8 72 105 A Y + 0 0 7 360,-1.9 27,-2.5 1,-0.1 -1,-0.2 0.971 68.6 145.6 55.3 76.6 44.0 18.6 74.9 73 106 A S > + 0 0 0 25,-0.3 4,-1.7 26,-0.2 5,-0.2 -0.662 17.8 174.0-135.8 65.0 46.1 15.8 73.7 74 107 A P T 4 S+ 0 0 4 0, 0.0 205,-0.2 0, 0.0 -1,-0.1 0.826 80.0 23.2 -51.7 -47.1 45.9 16.6 69.9 75 108 A I T >4 S+ 0 0 9 -3,-0.1 3,-1.5 2,-0.1 -2,-0.1 0.843 118.7 54.3 -87.9 -48.0 48.4 13.9 69.0 76 109 A L G >4 S+ 0 0 0 1,-0.3 3,-1.9 2,-0.2 4,-0.1 0.681 90.3 74.6 -69.4 -15.2 48.4 11.2 71.8 77 110 A E G >< S+ 0 0 4 -4,-1.7 3,-0.7 1,-0.3 -1,-0.3 0.803 92.3 58.8 -69.7 -19.9 44.6 10.6 71.6 78 111 A K G < S+ 0 0 56 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.345 99.5 61.8 -84.7 5.9 45.4 8.7 68.4 79 112 A Y G X + 0 0 43 -3,-1.9 3,-1.8 3,-0.1 -15,-0.4 0.295 60.8 134.0-118.5 10.0 47.7 6.4 70.3 80 113 A V T < S+ 0 0 7 -3,-0.7 -15,-0.2 1,-0.3 3,-0.1 -0.448 84.0 18.1 -60.2 129.4 45.5 4.6 72.9 81 114 A G T 3 S+ 0 0 38 -17,-2.7 2,-0.3 1,-0.3 -1,-0.3 0.639 117.8 93.1 83.2 17.5 46.5 0.9 72.7 82 115 A K E < S-F 64 0C 61 -3,-1.8 -18,-3.4 -18,-0.6 -1,-0.3 -0.836 71.1-117.9-135.7 163.5 49.7 1.8 71.0 83 116 A D E -F 63 0C 74 -2,-0.3 2,-0.3 -20,-0.3 -20,-0.2 -0.807 22.4-175.2-101.1 152.5 53.3 2.5 71.6 84 117 A I E -F 62 0C 6 -22,-2.5 -22,-2.9 -2,-0.3 4,-0.1 -0.985 25.2-116.9-140.6 144.6 55.1 5.7 70.9 85 118 A T E > -F 61 0C 29 -2,-0.3 4,-0.9 -24,-0.3 -24,-0.2 -0.172 25.8-111.3 -73.2 178.8 58.9 6.4 71.3 86 119 A L H > S+ 0 0 2 -28,-1.5 4,-1.3 -26,-1.0 2,-1.1 0.811 114.8 62.2 -83.9 -31.4 60.4 9.0 73.6 87 120 A K H 4 S+ 0 0 68 -29,-2.2 -2,-0.2 1,-0.2 -1,-0.2 -0.842 107.9 42.9 -78.5 96.3 61.5 11.2 70.7 88 121 A A H > S+ 0 0 25 -2,-1.1 4,-1.5 -4,-0.1 -2,-0.2 -0.152 106.6 58.8 151.4 -45.8 57.8 11.8 69.6 89 122 A L H X S+ 0 0 0 -4,-0.9 4,-2.4 2,-0.2 -2,-0.2 0.861 109.5 46.1 -66.7 -43.4 56.3 12.3 73.0 90 123 A I H X S+ 0 0 0 -4,-1.3 4,-2.9 2,-0.2 5,-0.3 0.899 113.5 48.2 -66.6 -46.3 58.7 15.3 73.4 91 124 A E H >>S+ 0 0 69 2,-0.2 4,-2.2 3,-0.2 5,-0.5 0.850 113.2 47.6 -61.2 -40.6 57.9 16.6 69.9 92 125 A A H X5S+ 0 0 5 -4,-1.5 6,-1.6 3,-0.2 4,-1.4 0.935 115.4 46.2 -66.9 -46.6 54.1 16.3 70.6 93 126 A S H X5S+ 0 0 0 -4,-2.4 4,-0.7 4,-0.3 -2,-0.2 0.949 122.9 34.9 -59.6 -47.2 54.6 18.1 74.0 94 127 A M H <5S+ 0 0 1 -4,-2.9 -3,-0.2 2,-0.1 -2,-0.2 0.925 125.6 35.6 -75.8 -47.4 56.8 20.9 72.5 95 128 A T H <5S+ 0 0 32 -4,-2.2 -3,-0.2 -5,-0.3 72,-0.2 0.930 135.4 20.0 -77.4 -36.9 55.3 21.4 69.0 96 129 A Y H < - 0 0 0 -6,-1.6 4,-0.9 1,-0.1 -25,-0.3 -0.571 18.8-155.6 -78.3 127.1 50.0 17.9 74.1 99 132 A N H > S+ 0 0 43 -27,-2.5 4,-2.1 -2,-0.3 5,-0.2 0.804 90.7 54.0 -77.7 -31.6 49.0 17.2 77.7 100 133 A T H > S+ 0 0 0 -30,-0.3 4,-2.3 1,-0.2 5,-0.2 0.914 109.4 51.9 -64.3 -37.1 49.2 13.3 77.6 101 134 A A H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.870 109.9 49.2 -68.4 -27.2 52.8 13.7 76.2 102 135 A N H X S+ 0 0 14 -4,-0.9 4,-2.1 2,-0.2 -1,-0.2 0.934 111.0 46.7 -79.5 -46.9 53.7 16.0 79.1 103 136 A N H X S+ 0 0 76 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.874 112.4 50.9 -56.0 -43.2 52.4 13.9 81.8 104 137 A K H X S+ 0 0 25 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.891 108.9 51.6 -66.6 -37.6 54.0 10.7 80.3 105 138 A I H X S+ 0 0 0 -4,-1.8 4,-1.3 -5,-0.2 -2,-0.2 0.902 110.0 50.4 -61.3 -38.0 57.4 12.7 80.1 106 139 A I H X>S+ 0 0 25 -4,-2.1 5,-2.8 1,-0.2 4,-1.5 0.883 108.3 51.3 -68.5 -36.8 57.0 13.6 83.9 107 140 A K H <5S+ 0 0 145 -4,-1.8 -1,-0.2 3,-0.2 -2,-0.2 0.854 106.8 54.9 -67.6 -33.7 56.3 9.9 84.8 108 141 A E H <5S+ 0 0 69 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.843 105.3 52.8 -65.3 -35.1 59.5 8.9 82.9 109 142 A I H <5S- 0 0 13 -4,-1.3 -1,-0.2 -5,-0.1 -2,-0.2 0.885 130.1 -97.9 -70.2 -37.9 61.5 11.4 85.1 110 143 A G T <5 - 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0 0 68 -2,-0.6 3,-1.2 15,-0.2 4,-0.5 -0.799 40.5 -97.9-121.7 171.9 38.0 -10.4 69.6 307 99 B K G > S+ 0 0 150 1,-0.3 3,-1.6 -2,-0.3 -1,-0.1 0.870 118.9 52.3 -56.0 -43.5 38.6 -8.8 73.0 308 100 B D G 3 S+ 0 0 150 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.775 98.7 68.1 -65.6 -24.8 42.2 -7.7 72.4 309 101 B D G < S+ 0 0 37 -3,-1.2 2,-0.4 2,-0.0 -1,-0.3 0.708 80.9 97.5 -64.0 -21.4 41.1 -6.0 69.2 310 102 B I < + 0 0 47 -3,-1.6 2,-0.3 -4,-0.5 8,-0.0 -0.594 49.0 179.1 -84.6 124.8 39.1 -3.3 71.1 311 103 B V - 0 0 24 -2,-0.4 30,-0.3 1,-0.2 3,-0.2 -0.759 39.0 -74.3-113.4 163.0 40.6 0.1 71.8 312 104 B A S S+ 0 0 21 -2,-0.3 -1,-0.2 1,-0.2 28,-0.1 -0.046 109.4 31.6 -47.4 149.8 39.1 3.1 73.6 313 105 B Y S S+ 0 0 65 1,-0.2 27,-1.7 27,-0.1 -1,-0.2 0.892 76.1 132.1 63.0 41.7 36.5 5.4 71.9 314 106 B S > + 0 0 4 25,-0.3 4,-1.4 -3,-0.2 -1,-0.2 -0.782 26.5 173.6-110.5 80.6 34.9 2.5 69.8 315 107 B P T 4 S+ 0 0 67 0, 0.0 -1,-0.1 0, 0.0 23,-0.0 0.760 79.2 30.3 -70.9 -24.6 31.0 3.0 70.4 316 108 B I T >4 S+ 0 0 49 17,-0.1 3,-1.8 2,-0.1 -2,-0.1 0.888 118.7 51.0 -93.8 -57.1 29.8 0.4 68.0 317 109 B L G >4 S+ 0 0 0 1,-0.3 3,-1.5 2,-0.2 4,-0.1 0.574 91.0 75.0 -71.7 -9.7 32.6 -2.2 68.1 318 110 B E G 3< S+ 0 0 124 -4,-1.4 3,-0.4 1,-0.2 -1,-0.3 0.642 94.3 57.0 -67.8 -13.7 32.8 -2.6 71.9 319 111 B K G < S+ 0 0 157 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.343 94.6 69.3 -95.3 4.3 29.6 -4.6 71.5 320 112 B Y X + 0 0 76 -3,-1.5 3,-2.0 3,-0.1 -15,-0.3 0.257 57.3 143.0-108.2 13.3 31.3 -7.1 69.0 321 113 B V T 3 S+ 0 0 50 -3,-0.4 -15,-0.2 1,-0.3 3,-0.1 -0.369 86.6 2.7 -54.4 122.5 33.7 -9.0 71.4 322 114 B G T 3 S+ 0 0 47 -17,-2.0 2,-0.3 1,-0.3 -1,-0.3 0.795 115.0 104.6 68.1 29.5 33.6 -12.5 70.0 323 115 B K E < -L 305 0F 107 -3,-2.0 -18,-2.7 -18,-0.7 2,-0.3 -0.863 67.4-117.3-128.6 167.8 31.3 -11.7 67.1 324 116 B D E -L 304 0F 91 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.853 26.6-172.3-105.7 147.1 31.7 -11.3 63.4 325 117 B I E -L 303 0F 5 -22,-1.8 -22,-1.7 -2,-0.3 5,-0.0 -1.000 23.4-116.0-136.8 140.2 31.0 -8.0 61.5 326 118 B T E > -L 302 0F 34 -2,-0.3 4,-1.0 -24,-0.2 -24,-0.2 -0.231 25.6-117.9 -67.1 162.7 30.9 -7.2 57.7 327 119 B L H > S+ 0 0 2 -26,-1.4 4,-1.8 -28,-0.6 3,-0.2 0.879 114.9 59.8 -67.3 -33.6 33.4 -4.8 56.2 328 120 B K H > S+ 0 0 72 -29,-1.9 4,-2.0 1,-0.2 3,-0.4 0.930 105.6 45.2 -55.4 -49.3 30.5 -2.6 55.2 329 121 B A H > S+ 0 0 25 -30,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.730 109.0 57.3 -72.8 -21.9 29.4 -2.1 58.9 330 122 B L H X S+ 0 0 0 -4,-1.0 4,-1.7 2,-0.2 -1,-0.2 0.829 108.4 46.4 -71.4 -38.3 33.0 -1.5 59.9 331 123 B I H X S+ 0 0 0 -4,-1.8 4,-2.3 -3,-0.4 -2,-0.2 0.846 113.3 48.9 -76.0 -35.5 33.2 1.5 57.4 332 124 B E H X>S+ 0 0 70 -4,-2.0 4,-3.1 2,-0.2 5,-0.7 0.951 112.4 48.9 -67.4 -45.6 29.7 2.9 58.6 333 125 B A H X5S+ 0 0 3 -4,-2.1 6,-1.7 1,-0.2 4,-1.2 0.908 116.2 41.8 -59.6 -47.0 30.9 2.6 62.3 334 126 B S H X5S+ 0 0 0 -4,-1.7 4,-0.8 4,-0.3 -1,-0.2 0.878 121.4 42.3 -66.3 -37.0 34.2 4.4 61.5 335 127 B M H <5S+ 0 0 5 -4,-2.3 -2,-0.2 2,-0.2 -3,-0.2 0.858 125.0 31.2 -83.6 -32.0 32.5 7.0 59.2 336 128 B T H <5S+ 0 0 51 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.1 0.831 138.0 22.3 -91.4 -36.4 29.3 7.8 61.3 337 129 B Y H < - 0 0 0 -6,-1.7 4,-2.1 1,-0.2 -25,-0.3 -0.250 17.5-156.5 -58.9 123.5 34.9 4.2 65.8 340 132 B N H > S+ 0 0 18 -27,-1.7 4,-1.7 2,-0.2 -26,-0.2 0.810 91.9 50.1 -70.9 -33.0 38.5 3.5 66.7 341 133 B T H > S+ 0 0 0 -30,-0.3 4,-2.3 2,-0.2 3,-0.3 0.986 110.4 51.5 -72.4 -43.8 38.2 -0.3 66.6 342 134 B A H > S+ 0 0 0 1,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.848 110.0 49.6 -55.3 -42.7 36.5 -0.1 63.2 343 135 B N H X S+ 0 0 14 -4,-2.1 4,-2.0 2,-0.2 -1,-0.3 0.868 109.7 50.7 -64.3 -42.3 39.3 2.1 61.8 344 136 B N H X S+ 0 0 26 -4,-1.7 4,-1.8 -3,-0.3 -1,-0.2 0.861 112.1 46.8 -61.1 -41.5 42.1 -0.3 63.2 345 137 B K H X S+ 0 0 25 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.905 108.9 54.8 -71.3 -33.0 40.4 -3.3 61.6 346 138 B I H X S+ 0 0 0 -4,-2.0 4,-1.0 -5,-0.2 -2,-0.2 0.948 111.5 44.9 -67.7 -37.0 40.0 -1.4 58.3 347 139 B I H X>S+ 0 0 22 -4,-2.0 5,-2.6 2,-0.2 4,-1.0 0.813 110.1 54.4 -72.3 -32.7 43.8 -0.6 58.2 348 140 B K H ><5S+ 0 0 130 -4,-1.8 3,-0.8 1,-0.2 -1,-0.2 0.947 108.1 51.0 -59.9 -47.3 44.6 -4.3 59.2 349 141 B E H 3<5S+ 0 0 68 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.714 105.3 55.0 -64.6 -28.6 42.5 -5.2 56.2 350 142 B I H 3<5S- 0 0 9 -4,-1.0 -1,-0.2 -5,-0.1 -2,-0.2 0.676 130.2 -89.3 -75.8 -25.4 44.5 -2.8 53.8 351 143 B G T <<5S- 0 0 47 -4,-1.0 3,-0.2 -3,-0.8 4,-0.2 0.571 74.8 -63.0 122.1 17.9 47.8 -4.4 54.8 352 144 B G S >> S+ 0 0 65 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.718 128.1 66.1 -62.2 -17.9 49.7 1.4 58.0 354 146 B K H 3> S+ 0 0 142 1,-0.2 4,-1.8 -3,-0.2 -1,-0.2 0.793 100.3 50.1 -71.5 -34.6 52.8 1.0 55.7 355 147 B K H <> S+ 0 0 104 -3,-1.1 4,-1.5 -4,-0.2 -1,-0.2 0.777 110.8 49.1 -72.2 -28.5 50.5 0.1 52.9 356 148 B V H X S+ 0 0 7 -4,-0.9 4,-1.8 2,-0.2 -2,-0.2 0.958 112.5 48.5 -72.5 -51.2 48.4 3.2 53.6 357 149 B K H X S+ 0 0 59 -4,-2.8 4,-1.6 1,-0.2 -2,-0.2 0.879 113.3 48.7 -49.7 -42.4 51.7 5.3 53.7 358 150 B Q H X S+ 0 0 84 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.879 105.3 55.2 -73.2 -37.5 52.7 3.8 50.4 359 151 B R H X S+ 0 0 42 -4,-1.5 4,-0.9 1,-0.2 -1,-0.2 0.878 108.7 50.4 -62.0 -35.7 49.4 4.4 48.7 360 152 B L H X>S+ 0 0 9 -4,-1.8 5,-2.7 2,-0.2 4,-1.1 0.820 106.0 53.7 -69.8 -37.0 49.8 8.1 49.6 361 153 B K H ><5S+ 0 0 130 -4,-1.6 3,-0.6 3,-0.2 -2,-0.2 0.932 110.0 49.5 -63.2 -43.1 53.3 8.2 48.2 362 154 B E H 3<5S+ 0 0 121 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.710 108.7 51.8 -60.7 -32.1 51.8 6.8 44.9 363 155 B L H 3<5S- 0 0 18 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.681 125.0-107.0 -78.7 -19.8 49.1 9.5 45.1 364 156 B G T <<5S+ 0 0 39 -4,-1.1 2,-0.6 -3,-0.6 -3,-0.2 0.804 75.1 133.8 98.8 37.9 51.9 12.0 45.4 365 157 B D < + 0 0 7 -5,-2.7 -1,-0.2 -8,-0.1 -2,-0.1 -0.927 16.2 162.0-125.3 106.2 51.5 13.0 49.0 366 158 B K S S+ 0 0 145 -2,-0.6 -1,-0.1 1,-0.1 -5,-0.1 0.221 72.0 61.0-104.2 19.9 54.7 13.1 50.9 367 159 B V S S+ 0 0 47 -7,-0.1 2,-0.1 7,-0.1 5,-0.1 0.773 77.8 88.4-114.4 -43.2 53.2 15.3 53.7 368 160 B T + 0 0 16 5,-0.1 5,-0.2 -8,-0.1 -3,-0.1 -0.425 44.0 161.7 -74.9 134.2 50.5 13.3 55.2 369 161 B N - 0 0 60 3,-1.3 -2,-0.0 -2,-0.1 -3,-0.0 -0.798 57.5 -88.2-136.9 170.3 51.4 11.0 58.0 370 162 B P S S+ 0 0 61 0, 0.0 -88,-0.1 0, 0.0 3,-0.1 0.757 122.2 38.2 -67.1 -22.8 48.9 9.5 60.6 371 179 B D S S+ 0 0 28 1,-0.2 -93,-0.8 -94,-0.1 -92,-0.4 0.942 121.0 9.6 -88.9 -58.3 49.2 12.5 62.9 372 180 B T E +K 277 0E 9 -95,-0.2 -3,-1.3 -5,-0.1 2,-0.3 -0.835 52.6 166.5-126.9 154.7 49.5 15.7 60.9 373 181 B S E -K 276 0E 0 -97,-2.0 -97,-2.4 -2,-0.3 -5,-0.1 -0.928 35.5-105.5-147.6 179.2 49.1 17.0 57.4 374 182 B T > - 0 0 11 -2,-0.3 4,-2.2 -99,-0.2 5,-0.2 -0.788 32.3-112.4-102.4 153.4 48.8 20.4 55.7 375 183 B P H > S+ 0 0 0 0, 0.0 4,-1.7 0, 0.0 -117,-0.2 0.855 118.4 48.0 -47.1 -33.0 45.4 21.8 54.2 376 184 B A H > S+ 0 0 8 -104,-1.9 4,-1.7 2,-0.2 5,-0.2 0.910 110.4 46.5 -79.9 -49.2 47.0 21.5 50.7 377 185 B A H > S+ 0 0 10 -105,-0.4 4,-2.5 2,-0.2 5,-0.2 0.973 115.4 47.9 -57.3 -52.5 48.4 18.0 50.9 378 186 B F H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.887 110.3 49.6 -60.3 -41.8 45.1 16.7 52.4 379 187 B G H X S+ 0 0 0 -4,-1.7 4,-1.3 -5,-0.2 -1,-0.2 0.869 112.2 47.8 -66.2 -41.3 42.8 18.3 49.8 380 188 B K H X S+ 0 0 71 -4,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.907 112.0 49.7 -63.7 -44.2 44.8 17.0 46.9 381 189 B T H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 5,-0.3 0.949 110.9 51.6 -61.3 -46.6 44.9 13.5 48.4 382 190 B L H X>S+ 0 0 1 -4,-2.8 5,-1.6 1,-0.2 4,-1.5 0.760 112.2 45.6 -61.4 -30.9 41.1 13.7 48.9 383 191 B N H <>S+ 0 0 24 -4,-1.3 5,-3.4 3,-0.2 -2,-0.2 0.960 114.5 45.9 -75.2 -53.6 40.5 14.7 45.4 384 192 B K H <5S+ 0 0 81 -4,-2.7 -2,-0.2 3,-0.2 -3,-0.2 0.780 122.2 36.7 -56.5 -29.9 42.8 12.1 43.9 385 193 B L H <5S+ 0 0 0 -4,-2.2 5,-0.3 -5,-0.2 6,-0.3 0.817 135.7 9.3 -97.1 -38.6 41.4 9.2 46.0 386 194 B I T <5S+ 0 0 2 -4,-1.5 3,-0.5 -5,-0.3 -3,-0.2 0.816 129.9 39.4-109.5 -52.2 37.7 10.0 46.4 387 195 B A T - 0 0 44 -101,-0.4 4,-1.8 -2,-0.1 3,-0.3 -0.214 33.4-103.5 -55.5 160.8 33.5 2.2 41.3 393 201 B K H > S+ 0 0 146 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.943 123.3 45.5 -51.8 -40.1 30.2 4.1 40.8 394 202 B E H > S+ 0 0 110 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.686 109.8 48.9 -82.4 -26.3 28.8 2.1 43.8 395 203 B N H > S+ 0 0 3 -3,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.765 114.0 48.0 -82.1 -30.1 31.7 2.3 46.3 396 204 B K H X S+ 0 0 39 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.827 111.8 48.2 -78.0 -38.4 31.9 6.1 45.8 397 205 B K H X S+ 0 0 78 -4,-1.8 4,-2.4 -5,-0.3 5,-0.2 0.965 111.8 53.1 -64.0 -44.7 28.1 6.6 46.1 398 206 B F H X S+ 0 0 22 -4,-1.6 4,-1.7 1,-0.2 -2,-0.2 0.916 113.7 41.1 -51.8 -49.3 28.3 4.4 49.3 399 207 B L H X S+ 0 0 0 -4,-1.5 4,-0.7 1,-0.2 -1,-0.2 0.881 115.5 49.0 -69.0 -42.7 31.0 6.5 50.9 400 208 B L H X S+ 0 0 18 -4,-2.0 4,-2.9 2,-0.2 3,-0.2 0.798 107.9 54.8 -70.4 -28.3 29.6 9.9 49.8 401 209 B D H X S+ 0 0 95 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.919 103.8 54.0 -77.6 -33.7 26.2 9.0 51.2 402 210 B L H < S+ 0 0 22 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.760 116.4 41.0 -57.8 -28.5 27.7 8.2 54.6 403 211 B M H >< S+ 0 0 4 -4,-0.7 22,-1.3 -3,-0.2 3,-1.1 0.834 113.7 51.3 -88.4 -34.6 29.2 11.8 54.3 404 212 B L H 3< S+ 0 0 55 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.903 113.8 45.1 -70.0 -42.9 26.1 13.4 52.9 405 213 B N T 3< S+ 0 0 129 -4,-2.9 2,-0.5 -5,-0.2 -1,-0.3 -0.060 87.8 119.0 -98.4 38.5 23.9 12.0 55.6 406 214 B N X - 0 0 11 -3,-1.1 3,-0.6 1,-0.1 19,-0.2 -0.915 43.3-167.2-112.3 127.4 26.3 12.8 58.6 407 215 B K G > + 0 0 119 -2,-0.5 3,-1.0 1,-0.2 4,-0.2 0.490 64.4 92.5 -84.2 -13.9 25.2 15.1 61.4 408 216 B S G 3 S+ 0 0 39 1,-0.3 -1,-0.2 17,-0.1 21,-0.1 0.657 95.4 29.3 -59.8 -25.6 28.5 15.8 63.0 409 217 B G G < >S+ 0 0 0 -3,-0.6 5,-1.2 1,-0.1 3,-0.4 -0.241 71.8 118.7-141.9 47.0 29.4 18.9 61.2 410 218 B D T < 5S+ 0 0 65 -3,-1.0 -2,-0.1 1,-0.2 -1,-0.1 0.526 84.3 52.9 -79.0 -14.1 26.2 20.6 60.2 411 219 B T T 5S+ 0 0 57 -4,-0.2 61,-0.4 3,-0.1 -1,-0.2 0.233 110.9 52.0-102.6 5.1 27.4 23.5 62.3 412 220 B L T >>5S- 0 0 1 -3,-0.4 4,-1.4 59,-0.1 3,-1.2 0.124 128.5 -13.8-115.2-129.5 30.7 23.6 60.5 413 221 B I H 3>5S+ 0 0 0 1,-0.2 4,-1.3 2,-0.2 -3,-0.1 0.788 132.5 62.2 -41.4 -39.2 31.1 23.8 56.6 414 222 B K H 34 - 0 0 56 0, 0.0 3,-2.9 0, 0.0 -1,-0.1 -0.435 43.0-101.4 -69.4 146.3 24.3 28.6 50.9 419 227 B K T 3 S+ 0 0 216 1,-0.3 -2,-0.1 -2,-0.1 -5,-0.0 0.693 118.8 49.9 -22.7 -52.6 21.0 26.6 51.2 420 228 B D T 3 S+ 0 0 85 2,-0.1 2,-0.3 25,-0.0 -1,-0.3 0.279 87.1 95.2 -84.3 -5.8 21.3 25.1 47.8 421 229 B Y < - 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