==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ACTING ON CYCLIC AMIDES) 11-OCT-95 1PIO . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR L.E.ZAWADZKE,O.HERZBERG . 512 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19841.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 371 72.5 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 . 76 14.8 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 151 29.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 2.5 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 0 3 0 0 9 2 2 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 2 1 3 0 2 0 3 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 0 167 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 174.8 37.5 34.4 51.4 2 32 A E > - 0 0 85 1,-0.1 4,-1.0 2,-0.0 249,-0.1 -0.961 360.0-151.4-153.3 134.1 34.1 33.0 52.6 3 33 A L H > S+ 0 0 15 -2,-0.3 4,-1.2 2,-0.2 -1,-0.1 0.864 98.8 61.6 -72.5 -33.5 30.6 34.5 52.7 4 34 A N H >> S+ 0 0 66 1,-0.3 4,-1.3 2,-0.2 3,-1.0 0.932 103.3 48.1 -56.7 -53.8 29.8 32.3 55.8 5 35 A D H 3> S+ 0 0 86 1,-0.3 4,-2.9 2,-0.2 -1,-0.3 0.814 102.9 64.4 -57.5 -33.4 32.5 33.9 57.9 6 36 A L H 3X S+ 0 0 0 -4,-1.0 4,-2.3 1,-0.2 -1,-0.3 0.881 102.2 49.7 -60.4 -33.4 31.2 37.3 56.7 7 37 A E H S+ 0 0 30 -4,-1.2 4,-1.7 -3,-1.0 5,-0.8 0.849 111.7 45.7 -72.2 -38.4 27.9 36.6 58.6 8 38 A K H <5S+ 0 0 138 -4,-1.3 3,-0.4 2,-0.2 -2,-0.2 0.971 115.6 49.5 -66.5 -50.1 29.6 35.5 61.8 9 39 A K H <5S+ 0 0 119 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.845 125.7 25.4 -56.0 -43.4 31.8 38.6 61.5 10 40 A Y H <5S- 0 0 40 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.443 94.2-131.8-105.8 -0.2 28.9 41.0 60.9 11 41 A N T <5S+ 0 0 97 -4,-1.7 223,-0.4 -3,-0.4 2,-0.2 0.932 70.4 110.6 47.4 52.5 26.1 39.2 62.6 12 42 A A < - 0 0 6 -5,-0.8 2,-0.3 221,-0.1 221,-0.2 -0.621 69.1-105.2-133.7-169.1 23.9 39.7 59.5 13 43 A H E -A 232 0A 47 219,-1.3 219,-1.4 -2,-0.2 2,-0.4 -0.950 26.7-146.3-127.3 147.0 22.4 37.5 56.8 14 44 A I E -A 231 0A 0 -2,-0.3 2,-0.5 217,-0.2 217,-0.2 -0.972 14.8-177.5-123.7 131.0 23.6 37.2 53.2 15 45 A G E +A 230 0A 0 215,-3.1 215,-3.5 -2,-0.4 2,-0.3 -0.984 20.2 173.9-124.9 111.3 21.7 36.6 50.1 16 46 A V E +AB 229 29A 0 13,-3.3 13,-0.6 -2,-0.5 15,-0.3 -0.933 17.1 165.7-125.4 149.0 23.9 36.4 47.0 17 47 A Y E +AB 228 28A 2 211,-1.2 211,-2.8 -2,-0.3 2,-0.5 -0.773 6.0 176.1-161.1 109.8 23.4 35.5 43.3 18 48 A A E -AB 227 27A 0 9,-2.9 9,-1.8 -2,-0.2 2,-0.5 -0.980 5.3-174.4-120.1 125.3 26.0 36.3 40.6 19 49 A L E -AB 226 26A 21 207,-2.3 207,-2.5 -2,-0.5 2,-0.4 -0.983 19.5-140.7-125.1 118.6 25.4 35.2 37.1 20 50 A D E -A 225 0A 14 5,-3.0 4,-0.2 -2,-0.5 205,-0.2 -0.693 6.2-157.3 -76.6 130.3 28.1 35.6 34.5 21 51 A T S S+ 0 0 37 203,-2.0 -1,-0.2 -2,-0.4 204,-0.1 0.706 91.4 42.4 -79.6 -24.3 26.3 36.7 31.3 22 52 A K S S+ 0 0 134 202,-0.5 203,-0.1 201,-0.3 -2,-0.1 0.928 130.2 19.7 -82.8 -76.5 29.3 35.4 29.3 23 53 A S S S- 0 0 78 1,-0.1 -2,-0.1 2,-0.1 3,-0.1 0.884 93.7-131.7 -62.3 -41.0 30.3 32.1 30.9 24 54 A G + 0 0 44 1,-0.3 2,-0.3 -4,-0.2 -3,-0.1 0.678 49.8 157.7 92.8 17.7 27.0 31.6 32.6 25 55 A K - 0 0 85 230,-0.0 -5,-3.0 -6,-0.0 2,-0.5 -0.644 27.0-156.0 -77.1 135.3 28.7 30.8 35.8 26 56 A E E -B 19 0A 69 -2,-0.3 2,-0.4 -7,-0.2 -7,-0.2 -0.953 9.8-170.3-120.4 114.8 26.5 31.3 38.9 27 57 A V E +B 18 0A 25 -9,-1.8 -9,-2.9 -2,-0.5 2,-0.3 -0.833 20.6 171.6 -98.8 134.2 28.0 32.0 42.3 28 59 A K E +B 17 0A 101 -2,-0.4 2,-0.4 -11,-0.2 -11,-0.2 -0.927 27.1 177.0-155.7 134.2 25.4 31.8 45.0 29 60 A F E S-B 16 0A 32 -13,-0.6 -13,-3.3 -2,-0.3 -2,-0.0 -0.991 88.3 -15.0-130.0 115.9 25.0 31.9 48.8 30 61 A N S > S+ 0 0 59 -2,-0.4 3,-2.0 -15,-0.2 121,-0.1 0.685 82.1 152.3 62.2 22.0 21.4 31.8 50.2 31 62 A S T 3 + 0 0 13 -15,-0.3 120,-3.2 1,-0.3 121,-0.6 0.544 66.9 56.2 -60.8 -8.2 20.0 32.7 46.7 32 63 A D T 3 S+ 0 0 133 117,-0.2 2,-0.3 118,-0.2 -1,-0.3 0.125 84.9 104.1-111.0 18.2 16.7 31.0 47.6 33 64 A K S < S- 0 0 73 -3,-2.0 2,-0.4 115,-0.1 118,-0.1 -0.767 72.8-120.2 -97.9 143.8 16.0 32.9 50.7 34 65 A R + 0 0 71 -2,-0.3 2,-0.3 115,-0.2 115,-0.2 -0.722 39.6 163.8 -88.1 134.5 13.4 35.7 50.8 35 66 A F E -E 148 0B 0 113,-1.7 113,-1.4 -2,-0.4 2,-0.6 -0.955 48.2 -93.7-140.0 158.3 14.6 39.2 51.7 36 67 A A E -E 147 0B 1 -2,-0.3 111,-0.2 111,-0.2 195,-0.2 -0.644 31.8-161.0 -74.3 114.5 13.1 42.7 51.4 37 68 A Y > - 0 0 7 109,-0.9 3,-1.1 -2,-0.6 -1,-0.2 0.785 24.7-175.3 -68.8 -25.3 14.5 43.9 48.0 38 69 A A G > - 0 0 0 108,-0.5 3,-2.2 98,-0.3 -1,-0.1 -0.185 58.2 -11.3 65.4-153.9 13.7 47.6 49.0 39 70 A S G > S+ 0 0 15 165,-0.3 3,-1.1 1,-0.3 -1,-0.2 0.442 114.6 86.7 -59.7 0.4 14.3 50.4 46.5 40 71 A T G X> S+ 0 0 0 -3,-1.1 3,-2.1 1,-0.3 4,-0.6 0.731 71.0 81.0 -72.3 -18.8 16.3 48.2 44.2 41 72 A S H X> S+ 0 0 6 -3,-2.2 4,-2.2 1,-0.3 3,-0.6 0.815 70.6 78.9 -53.9 -33.5 12.8 47.3 42.8 42 73 A K H <> S+ 0 0 0 -3,-1.1 4,-1.2 1,-0.3 -1,-0.3 0.518 85.1 60.4 -57.1 -11.3 13.0 50.6 40.7 43 74 A A H <> S+ 0 0 0 -3,-2.1 4,-2.3 2,-0.2 -1,-0.3 0.918 109.5 41.8 -78.1 -48.6 15.2 48.8 38.2 44 75 A I H X S+ 0 0 3 -4,-2.4 3,-1.6 1,-0.3 4,-0.9 0.900 107.9 51.4 -55.1 -49.9 9.2 47.3 32.4 49 80 A L H >X S+ 0 0 4 -4,-1.7 4,-2.6 1,-0.3 3,-0.5 0.874 105.6 56.7 -59.4 -32.9 8.1 50.8 31.4 50 81 A L H 3< S+ 0 0 2 -4,-1.4 117,-0.3 -3,-0.4 -1,-0.3 0.674 96.9 65.7 -71.4 -16.2 10.9 50.9 28.9 51 82 A E H << S+ 0 0 51 -3,-1.6 -1,-0.2 -4,-0.7 -2,-0.2 0.840 115.2 26.3 -70.0 -39.2 9.4 47.7 27.4 52 83 A Q H << S+ 0 0 101 -4,-0.9 -2,-0.2 -3,-0.5 -3,-0.1 0.900 110.6 69.8 -92.3 -47.7 6.3 49.5 26.3 53 84 A V S < S- 0 0 27 -4,-2.6 -1,-0.1 -5,-0.2 5,-0.1 -0.599 79.0-135.2 -81.5 112.3 7.4 53.2 25.9 54 87 A P > - 0 0 43 0, 0.0 3,-1.3 0, 0.0 4,-0.1 -0.290 15.7-122.4 -60.6 152.8 9.7 53.7 22.8 55 88 A Y G > S+ 0 0 93 1,-0.3 3,-1.0 2,-0.2 32,-0.1 0.777 113.6 61.2 -67.0 -30.7 12.8 55.9 23.3 56 89 A N G 3 S+ 0 0 117 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.609 108.3 47.3 -73.0 -4.7 11.6 58.1 20.5 57 90 A K G X S+ 0 0 97 -3,-1.3 3,-1.7 1,-0.1 -1,-0.2 0.325 75.6 100.3-117.0 3.9 8.6 58.8 22.8 58 91 A L T < + 0 0 4 -3,-1.0 29,-2.1 1,-0.3 30,-0.3 0.415 70.0 76.6 -72.0 6.0 10.3 59.4 26.1 59 92 A N T 3 S+ 0 0 116 -3,-0.2 -1,-0.3 26,-0.2 -2,-0.1 0.428 73.0 114.9 -91.3 -4.5 9.7 63.1 25.4 60 93 A K < - 0 0 120 -3,-1.7 26,-1.0 1,-0.1 2,-0.3 -0.148 61.5-127.1 -60.3 161.4 6.1 62.6 26.3 61 94 A K E -F 85 0C 120 24,-0.2 2,-0.4 25,-0.1 24,-0.2 -0.857 19.7-171.0-123.6 151.3 4.6 64.3 29.4 62 95 A V E -F 84 0C 13 22,-2.1 22,-1.0 -2,-0.3 2,-0.8 -0.990 29.6-121.4-133.4 136.2 2.7 63.4 32.5 63 96 A H E -F 83 0C 93 -2,-0.4 2,-0.3 20,-0.2 20,-0.3 -0.755 23.5-149.1 -86.9 111.7 1.2 65.9 34.9 64 97 A I - 0 0 0 18,-2.7 17,-1.8 -2,-0.8 18,-0.5 -0.583 24.7-177.6 -75.8 130.9 2.6 65.5 38.4 65 98 A N > - 0 0 51 -2,-0.3 3,-1.5 15,-0.2 4,-0.2 -0.769 40.5 -90.9-127.8 179.3 0.1 66.4 41.1 66 99 A K G > S+ 0 0 104 1,-0.3 3,-1.6 -2,-0.2 433,-0.1 0.827 121.8 51.0 -54.3 -45.5 -0.4 66.7 44.8 67 100 A D G 3 S+ 0 0 131 1,-0.3 -1,-0.3 431,-0.1 432,-0.0 0.579 102.6 64.4 -71.6 -11.4 -1.7 63.2 45.4 68 101 A D G < S+ 0 0 37 -3,-1.5 2,-0.5 2,-0.0 -1,-0.3 0.449 81.8 104.9 -88.9 -4.0 1.4 62.0 43.5 69 102 A I < + 0 0 20 -3,-1.6 2,-0.3 -4,-0.2 430,-0.2 -0.703 43.3 169.7 -88.9 129.8 3.7 63.4 46.2 70 103 A V - 0 0 26 -2,-0.5 30,-0.2 1,-0.1 29,-0.2 -0.895 42.7 -81.0-129.5 156.0 5.4 61.1 48.6 71 104 A A S S+ 0 0 12 -2,-0.3 28,-0.2 1,-0.2 -1,-0.1 -0.214 107.7 30.0 -52.6 149.5 8.2 61.6 51.2 72 105 A Y S S+ 0 0 34 1,-0.1 27,-1.4 26,-0.1 -1,-0.2 0.969 70.1 138.0 60.0 66.2 11.8 61.6 49.8 73 106 A S > - 0 0 2 25,-0.2 4,-2.5 26,-0.2 5,-0.2 -0.451 25.5-178.2-137.5 63.4 11.4 63.0 46.2 74 107 A P T 4 S+ 0 0 5 0, 0.0 365,-0.1 0, 0.0 -1,-0.1 0.619 82.7 19.1 -33.3 -37.0 14.4 65.4 45.7 75 108 A I T >4 S+ 0 0 47 2,-0.1 3,-2.5 17,-0.1 4,-0.3 0.824 118.7 55.9-106.5 -56.3 13.3 66.4 42.2 76 109 A L G >4 S+ 0 0 0 1,-0.3 3,-1.8 2,-0.2 13,-0.0 0.760 95.7 73.6 -54.2 -21.3 9.7 65.5 41.7 77 110 A E G >< S+ 0 0 4 -4,-2.5 3,-0.9 1,-0.3 -1,-0.3 0.834 93.0 53.4 -59.6 -33.9 9.0 67.7 44.7 78 111 A K G < S+ 0 0 78 -3,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.492 103.1 60.4 -79.1 -6.4 9.8 70.8 42.5 79 112 A Y G X + 0 0 71 -3,-1.8 3,-2.2 -4,-0.3 2,-0.6 0.112 64.9 143.9-107.6 20.0 7.2 69.6 40.0 80 113 A V T < S+ 0 0 32 -3,-0.9 -15,-0.2 1,-0.3 3,-0.1 -0.473 82.9 7.2 -64.6 113.6 4.0 69.6 42.2 81 114 A G T 3 S+ 0 0 40 -17,-1.8 -1,-0.3 -2,-0.6 2,-0.2 0.589 119.1 94.5 88.2 20.3 1.2 70.7 39.8 82 115 A K S < S- 0 0 98 -3,-2.2 -18,-2.7 -18,-0.5 -1,-0.4 -0.637 71.5-103.0-132.2-179.2 3.4 70.6 36.8 83 116 A D E +F 63 0C 67 -20,-0.3 2,-0.3 -2,-0.2 -20,-0.2 -0.576 28.2 178.0-105.7 168.5 4.5 68.3 33.9 84 117 A I E -F 62 0C 6 -22,-1.0 -22,-2.1 -2,-0.2 2,-0.1 -0.942 28.7-112.6-168.9 145.5 7.6 66.2 33.3 85 118 A T E > -F 61 0C 35 -2,-0.3 4,-1.6 -24,-0.2 -24,-0.2 -0.420 28.7-114.8 -81.6 165.1 8.7 63.9 30.5 86 119 A L H > S+ 0 0 8 -26,-1.0 4,-3.0 -28,-0.2 5,-0.3 0.925 113.9 58.6 -66.6 -40.6 9.1 60.2 31.1 87 120 A K H > S+ 0 0 66 -29,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.948 110.9 41.2 -51.7 -53.5 12.9 60.4 30.5 88 121 A A H > S+ 0 0 32 -30,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.802 113.2 54.7 -63.6 -33.5 13.3 62.9 33.3 89 122 A L H X S+ 0 0 1 -4,-1.6 4,-1.4 1,-0.2 -1,-0.2 0.893 110.6 46.1 -66.5 -43.8 10.9 60.9 35.5 90 123 A I H X S+ 0 0 0 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.733 108.9 55.9 -73.7 -24.7 13.0 57.7 34.9 91 124 A E H X S+ 0 0 76 -4,-1.7 4,-3.1 -5,-0.3 5,-0.5 0.864 106.3 50.1 -75.8 -32.4 16.2 59.6 35.7 92 125 A A H X>S+ 0 0 0 -4,-1.4 6,-2.1 2,-0.2 4,-1.7 0.899 108.8 52.5 -69.7 -39.7 14.9 60.7 39.0 93 126 A S H X5S+ 0 0 0 -4,-1.4 4,-1.5 4,-0.3 -2,-0.2 0.978 122.1 29.9 -60.2 -53.7 13.9 57.2 39.9 94 127 A M H <5S+ 0 0 2 -4,-1.9 -2,-0.2 2,-0.2 -3,-0.2 0.931 124.4 42.0 -76.9 -46.0 17.4 55.9 39.1 95 128 A T H <5S+ 0 0 31 -4,-3.1 87,-0.2 -5,-0.2 -3,-0.2 0.833 136.9 13.9 -71.3 -33.2 19.7 58.8 39.9 96 129 A Y H <5S- 0 0 63 -4,-1.7 -3,-0.2 -5,-0.5 -2,-0.2 0.494 92.6-121.1-123.2 -5.8 18.0 59.8 43.1 97 130 A S << - 0 0 32 -4,-1.5 -4,-0.3 -5,-0.6 -3,-0.2 0.842 44.0-171.6 64.1 33.4 15.6 56.9 44.0 98 131 A D > - 0 0 0 -6,-2.1 4,-1.0 1,-0.2 -25,-0.2 -0.387 16.3-156.8 -58.1 131.5 12.9 59.5 43.8 99 132 A N H > S+ 0 0 11 -27,-1.4 4,-2.4 2,-0.2 34,-0.2 0.805 89.5 56.5 -85.7 -30.3 9.7 58.0 45.1 100 133 A T H > S+ 0 0 1 -30,-0.2 4,-2.1 1,-0.2 5,-0.2 0.942 108.3 49.9 -65.7 -38.9 7.3 60.2 43.3 101 134 A A H > S+ 0 0 0 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.849 111.6 48.1 -68.0 -36.2 8.9 59.2 40.0 102 135 A N H X S+ 0 0 0 -4,-1.0 4,-2.3 2,-0.2 -1,-0.2 0.928 111.7 47.4 -71.7 -45.1 8.7 55.5 40.8 103 136 A N H X S+ 0 0 19 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.911 113.4 49.0 -63.9 -36.2 5.1 55.5 41.9 104 137 A K H X S+ 0 0 19 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.844 109.7 52.3 -70.8 -36.5 4.1 57.5 38.7 105 138 A I H X S+ 0 0 0 -4,-1.5 4,-0.9 -5,-0.2 -1,-0.2 0.889 110.0 49.6 -65.9 -37.1 6.0 55.1 36.6 106 139 A I H X>S+ 0 0 2 -4,-2.3 5,-2.8 2,-0.2 4,-1.1 0.896 109.1 50.4 -68.2 -42.1 4.1 52.2 38.2 107 140 A K H ><5S+ 0 0 116 -4,-2.3 3,-0.5 1,-0.2 -1,-0.2 0.906 108.0 53.6 -63.6 -39.7 0.7 53.9 37.7 108 141 A E H 3<5S+ 0 0 93 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.756 105.5 54.6 -65.2 -25.5 1.6 54.4 34.0 109 142 A I H 3<5S- 0 0 13 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.763 131.9 -96.0 -77.9 -25.3 2.4 50.7 33.8 110 143 A G T <<5S- 0 0 32 -4,-1.1 -3,-0.2 -3,-0.5 3,-0.2 0.368 70.1 -69.6 124.3 -0.3 -1.1 50.0 35.1 111 144 A G >>< - 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0 0 12 -2,-0.3 4,-2.2 -115,-0.2 5,-0.4 -0.494 34.3-114.3 -85.8 158.4 15.1 35.5 46.8 150 183 A P H > S+ 0 0 0 0, 0.0 4,-1.5 0, 0.0 -118,-0.2 0.894 116.5 47.3 -63.6 -34.3 18.5 36.5 45.4 151 184 A A H > S+ 0 0 8 -120,-3.2 4,-1.5 3,-0.2 -119,-0.1 0.833 114.3 47.5 -74.4 -28.6 18.3 34.0 42.5 152 185 A A H > S+ 0 0 13 -121,-0.6 4,-2.1 2,-0.2 -1,-0.1 0.974 118.5 36.8 -75.8 -53.3 14.7 35.0 41.6 153 186 A F H X S+ 0 0 1 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.842 115.9 59.4 -66.3 -31.9 15.2 38.7 41.6 154 187 A G H X S+ 0 0 0 -4,-1.5 4,-1.0 -5,-0.4 -1,-0.2 0.883 106.1 44.3 -63.9 -42.4 18.6 38.1 40.1 155 188 A K H X S+ 0 0 100 -4,-1.5 4,-3.1 1,-0.2 3,-0.4 0.919 108.8 58.0 -70.6 -38.5 17.3 36.3 37.1 156 189 A T H X S+ 0 0 6 -4,-2.1 4,-2.1 1,-0.3 5,-0.2 0.891 103.5 51.5 -58.7 -42.1 14.6 38.9 36.5 157 190 A L H X>S+ 0 0 1 -4,-1.8 4,-1.1 2,-0.2 5,-0.8 0.820 115.8 45.5 -61.2 -34.4 17.1 41.7 36.2 158 191 A N H ><>S+ 0 0 25 -4,-1.0 5,-1.0 -3,-0.4 3,-0.7 0.989 113.0 44.6 -71.2 -64.3 18.8 39.5 33.7 159 192 A K H 3<5S+ 0 0 102 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.725 118.8 45.6 -52.7 -29.6 15.8 38.4 31.6 160 193 A L H 3<>S+ 0 0 1 -4,-2.1 5,-0.8 -5,-0.3 6,-0.4 0.780 133.0 7.5 -84.8 -32.7 14.5 42.0 31.5 161 194 A I T X<5S+ 0 0 4 -4,-1.1 3,-2.2 -3,-0.7 5,-0.2 0.731 127.2 41.6-115.3 -72.5 17.7 43.8 30.7 162 195 A A T 3 - 0 0 43 -117,-0.3 4,-0.7 1,-0.1 -1,-0.2 -0.110 29.5-110.8 -81.3-168.3 15.4 48.2 22.8 168 201 A K H > S+ 0 0 167 2,-0.2 4,-1.6 3,-0.1 -1,-0.1 0.695 117.1 47.6 -96.6 -27.6 19.0 49.0 22.4 169 202 A E H > S+ 0 0 121 2,-0.2 4,-1.2 3,-0.1 5,-0.1 0.910 114.8 43.7 -79.1 -49.0 18.4 52.8 23.1 170 203 A N H >> S+ 0 0 4 2,-0.2 4,-2.8 1,-0.2 3,-0.9 0.964 113.5 52.8 -58.8 -52.4 16.3 52.3 26.2 171 204 A K H 3X S+ 0 0 56 -4,-0.7 4,-2.7 1,-0.3 5,-0.2 0.948 111.4 45.4 -48.7 -56.3 18.7 49.6 27.5 172 205 A K H 3X S+ 0 0 120 -4,-1.6 4,-1.0 2,-0.2 -1,-0.3 0.704 111.4 54.5 -62.8 -19.6 21.7 52.0 27.1 173 206 A F H XX S+ 0 0 15 -4,-1.2 4,-1.9 -3,-0.9 3,-0.9 0.974 110.8 44.3 -74.6 -61.0 19.6 54.8 28.7 174 207 A L H 3X S+ 0 0 1 -4,-2.8 4,-2.7 1,-0.3 3,-0.4 0.921 112.9 51.1 -46.1 -57.2 18.8 52.7 31.8 175 208 A L H 3X S+ 0 0 11 -4,-2.7 4,-1.0 1,-0.3 -1,-0.3 0.805 106.4 55.0 -54.7 -33.4 22.4 51.4 32.1 176 209 A D H X S+ 0 0 8 -4,-1.9 4,-1.0 -3,-0.4 3,-0.6 0.983 113.5 47.3 -56.7 -58.1 21.6 56.0 34.8 178 211 A M H 3< S+ 0 0 1 -4,-2.7 22,-2.8 1,-0.3 -1,-0.3 0.665 111.8 53.5 -58.4 -21.1 22.6 52.9 36.8 179 212 A L H 3< S+ 0 0 53 -4,-1.0 -1,-0.3 20,-0.3 -2,-0.2 0.856 112.9 40.3 -84.3 -33.9 26.2 53.7 35.9 180 213 A N H << S+ 0 0 90 -4,-2.2 2,-0.8 -3,-0.6 -2,-0.2 0.379 78.7 121.6 -98.8 4.4 26.2 57.2 37.2 181 214 A N >< - 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0 0 15 0, 0.0 3,-1.2 0, 0.0 2,-0.2 0.037 42.1 -63.6 -67.0 179.8 35.2 43.0 34.3 219 253 A K T 3 S- 0 0 130 1,-0.3 3,-0.1 -23,-0.1 -23,-0.1 -0.469 120.2 -4.8 -68.6 132.8 38.4 43.8 32.4 220 254 A G T 3 S+ 0 0 92 1,-0.2 2,-0.4 -2,-0.2 -1,-0.3 0.568 104.0 133.5 59.5 10.5 38.0 43.2 28.7 221 255 A Q < - 0 0 42 -3,-1.2 -1,-0.2 1,-0.1 0, 0.0 -0.748 37.9-175.8 -95.8 143.0 34.6 41.7 29.3 222 256 A S S S+ 0 0 85 -2,-0.4 -1,-0.1 -3,-0.1 -2,-0.1 0.732 71.9 64.3-103.4 -34.0 31.6 42.7 27.2 223 257 A E S S- 0 0 53 1,-0.1 -201,-0.3 -6,-0.0 -202,-0.1 -0.819 83.6-135.4 -94.2 129.1 28.9 40.8 29.1 224 258 A P - 0 0 13 0, 0.0 -203,-2.0 0, 0.0 2,-0.5 0.137 13.6-113.8 -71.0-168.8 28.4 42.0 32.6 225 259 A I E -AD 20 216A 1 -9,-1.7 -9,-2.9 -205,-0.2 2,-0.5 -0.996 24.5-134.8-129.6 115.2 28.0 39.9 35.7 226 260 A V E -AD 19 215A 0 -207,-2.5 -207,-2.3 -2,-0.5 2,-0.4 -0.675 29.1-174.7 -70.9 124.9 24.5 40.2 37.2 227 261 A L E +AD 18 214A 0 -13,-2.2 -13,-1.4 -2,-0.5 2,-0.6 -0.855 12.6 180.0-134.2 102.4 25.2 40.6 41.0 228 262 A V E +AD 17 213A 0 -211,-2.8 -211,-1.2 -2,-0.4 2,-0.5 -0.908 4.3 179.6-104.3 111.7 22.3 40.7 43.4 229 263 A I E +AD 16 212A 0 -17,-2.0 -17,-2.0 -2,-0.6 2,-0.4 -0.971 3.3 176.0-114.5 110.9 23.5 41.1 47.0 230 264 A F E +AD 15 211A 0 -215,-3.5 -215,-3.1 -2,-0.5 2,-0.3 -0.966 7.7 172.2-114.8 131.8 20.7 41.2 49.6 231 265 A T E +A 14 0A 6 -21,-0.8 2,-0.3 -2,-0.4 -217,-0.2 -0.875 5.5 171.4-135.9 167.7 21.5 41.3 53.3 232 266 A N E -A 13 0A 10 -219,-1.4 -219,-1.3 -2,-0.3 -24,-0.2 -0.960 21.1-126.6-173.5 159.5 19.8 41.8 56.7 233 267 A K - 0 0 40 -26,-2.7 -221,-0.1 -2,-0.3 -24,-0.1 -0.484 29.9-113.0-104.4 173.7 19.9 41.8 60.5 234 268 A D S S+ 0 0 89 -223,-0.4 2,-0.4 -2,-0.2 -26,-0.1 0.791 93.7 64.6 -80.7 -24.5 17.9 40.1 63.3 235 269 A N S > S- 0 0 95 1,-0.1 3,-2.5 -28,-0.1 -2,-0.1 -0.891 76.6-130.1-116.0 135.7 16.4 43.3 64.7 236 270 A K T 3 S+ 0 0 72 -2,-0.4 -29,-2.3 1,-0.3 -28,-0.7 0.708 106.8 33.4 -38.5 -50.2 14.1 46.0 63.3 237 271 A S T 3 S+ 0 0 26 -30,-0.2 -1,-0.3 -31,-0.2 155,-0.1 0.185 84.3 134.2-102.9 21.1 16.2 49.0 64.1 238 272 A D < - 0 0 42 -3,-2.5 -30,-0.3 1,-0.1 -5,-0.1 -0.362 58.8-119.0 -66.6 147.0 19.7 47.6 63.7 239 273 A K - 0 0 104 -32,-0.1 -1,-0.1 -2,-0.1 -2,-0.1 -0.745 27.9-136.1 -91.4 127.7 22.1 49.7 61.7 240 274 A P - 0 0 28 0, 0.0 2,-0.4 0, 0.0 -31,-0.1 -0.249 8.9-135.3 -73.7 171.7 23.3 48.0 58.5 241 275 A N >> - 0 0 81 -33,-0.2 3,-1.5 1,-0.1 4,-0.6 -0.876 8.6-161.1-138.4 105.6 26.9 48.0 57.5 242 276 A D H >> S+ 0 0 17 -2,-0.4 4,-2.7 1,-0.3 3,-0.7 0.728 88.6 73.9 -52.8 -24.1 27.9 48.7 53.8 243 277 A K H 3> S+ 0 0 97 1,-0.3 4,-3.3 2,-0.2 5,-0.3 0.924 90.0 58.1 -58.6 -42.1 31.3 47.2 54.5 244 278 A L H <> S+ 0 0 5 -3,-1.5 4,-1.8 1,-0.2 -1,-0.3 0.809 109.5 44.0 -56.1 -35.5 29.6 43.8 54.5 245 279 A I H < S+ 0 0 16 -4,-1.6 3,-0.6 2,-0.2 4,-0.3 0.948 117.0 38.3 -68.4 -45.8 34.7 37.5 47.9 252 286 A V H >< S+ 0 0 2 -4,-1.8 3,-1.9 1,-0.2 -2,-0.2 0.893 108.0 60.9 -71.7 -43.2 32.4 36.6 45.0 253 287 A M G >< S+ 0 0 6 -4,-2.3 3,-0.9 1,-0.3 -1,-0.2 0.579 89.6 74.4 -62.3 -7.2 34.2 38.7 42.3 254 288 A K G < S+ 0 0 123 -3,-0.6 -1,-0.3 -4,-0.3 -2,-0.2 0.818 90.7 57.6 -72.1 -29.6 37.2 36.4 42.9 255 289 A E G < 0 0 101 -3,-1.9 -1,-0.2 -4,-0.3 -2,-0.2 0.359 360.0 360.0 -79.2 -0.2 35.3 33.7 41.1 256 290 A F < 0 0 59 -3,-0.9 -2,-0.1 -4,-0.1 -3,-0.1 0.370 360.0 360.0-130.1 360.0 35.0 35.8 38.0 257 !* 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 0.0 258 31 B K 0 0 117 0, 0.0 2,-0.4 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0-178.7 -14.3 72.1 60.0 259 32 B E >> - 0 0 107 1,-0.1 4,-1.5 250,-0.0 3,-0.9 -0.935 360.0-130.3-120.9 145.7 -13.5 70.4 63.3 260 33 B L H 3> S+ 0 0 16 -2,-0.4 4,-1.1 1,-0.3 3,-0.1 0.870 112.0 55.9 -62.0 -31.1 -10.4 68.5 64.2 261 34 B N H 34 S+ 0 0 94 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.786 107.5 49.1 -72.8 -19.2 -12.6 65.8 65.5 262 35 B D H <> S+ 0 0 56 -3,-0.9 4,-3.0 2,-0.2 -1,-0.2 0.722 104.2 56.7 -91.3 -26.4 -14.4 65.5 62.1 263 36 B L H X S+ 0 0 0 -4,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.762 101.9 57.1 -73.7 -28.7 -11.3 65.4 59.9 264 37 B E H X>S+ 0 0 31 -4,-1.1 5,-1.2 -5,-0.2 4,-0.7 0.800 112.3 43.4 -68.3 -30.6 -10.1 62.3 61.9 265 38 B K H >45S+ 0 0 143 -4,-0.4 3,-0.6 3,-0.2 -2,-0.2 0.945 112.0 51.3 -75.9 -55.2 -13.4 60.8 60.8 266 39 B K H 3<5S+ 0 0 113 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.836 128.5 22.7 -52.0 -39.5 -13.2 62.1 57.2 267 40 B Y H 3<5S- 0 0 29 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.380 99.2-126.3-109.8 -0.7 -9.6 60.6 56.9 268 41 B N T <<5 + 0 0 108 -4,-0.7 223,-0.4 -3,-0.6 2,-0.2 0.959 69.1 117.6 50.2 61.7 -9.7 57.9 59.6 269 42 B A < - 0 0 6 -5,-1.2 2,-0.5 221,-0.1 221,-0.2 -0.732 68.7-103.4-141.7-176.8 -6.5 59.2 61.2 270 43 B H E -G 489 0D 50 219,-2.0 219,-1.2 -2,-0.2 2,-0.4 -0.994 31.2-162.4-121.9 119.3 -5.2 60.7 64.4 271 44 B I E -G 488 0D 0 -2,-0.5 2,-0.4 217,-0.2 217,-0.2 -0.831 7.3-174.6-102.5 138.9 -4.6 64.4 64.4 272 45 B G E -G 487 0D 0 215,-2.0 215,-1.9 -2,-0.4 2,-0.3 -0.985 14.3-177.9-134.4 126.8 -2.4 66.0 67.0 273 46 B V E +GH 486 286D 0 13,-3.4 13,-1.8 -2,-0.4 2,-0.2 -0.953 21.5 165.1-135.5 145.6 -2.2 69.8 66.9 274 47 B Y E +GH 485 285D 1 211,-1.5 211,-1.9 -2,-0.3 2,-0.4 -0.742 8.7 175.1-157.8 103.7 -0.4 72.7 68.7 275 48 B A E -GH 484 284D 0 9,-2.8 9,-2.2 -2,-0.2 2,-0.5 -0.954 9.2-167.8-113.2 133.1 -0.4 76.2 67.3 276 49 B L E -GH 483 283D 12 207,-1.8 207,-2.1 -2,-0.4 2,-1.5 -0.974 17.3-146.4-126.4 119.0 1.2 79.0 69.4 277 50 B D E > -G 482 0D 10 5,-3.0 4,-3.2 -2,-0.5 5,-0.4 -0.645 12.7-160.2 -84.9 93.4 0.8 82.6 68.5 278 51 B T T 4 S+ 0 0 33 -2,-1.5 -1,-0.2 203,-1.1 204,-0.1 0.621 83.8 53.8 -51.3 -14.1 4.2 83.8 69.7 279 52 B K T 4 S+ 0 0 130 202,-0.3 -1,-0.2 3,-0.1 203,-0.1 0.941 125.0 15.8 -86.0 -56.9 2.8 87.4 69.9 280 53 B S T 4 S- 0 0 82 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.1 0.621 98.7-124.4 -88.7 -22.2 -0.3 87.2 72.0 281 54 B G < + 0 0 44 -4,-3.2 -3,-0.2 1,-0.3 2,-0.0 0.436 53.7 157.9 89.4 1.3 0.6 83.8 73.4 282 55 B K - 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