==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-AUG-92 1MBL . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS LICHENIFORMIS; . AUTHOR J.R.KNOX,P.C.MOEWS . 512 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21502.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 350 68.4 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 14.5 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 . 7 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 164 32.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.1 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 0 0 0 0 0 2 2 4 5 1 2 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 1 1 3 0 0 2 2 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 D > 0 0 147 0, 0.0 4,-2.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -42.4 46.9 99.6 45.7 2 32 A D H > + 0 0 61 1,-0.2 4,-1.1 2,-0.2 248,-0.1 0.872 360.0 44.5 -60.0 -39.7 43.6 99.4 43.9 3 33 A F H > S+ 0 0 19 2,-0.2 4,-1.6 1,-0.2 3,-0.3 0.883 111.7 52.1 -71.6 -41.4 44.8 96.2 42.2 4 34 A A H > S+ 0 0 43 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.889 105.1 57.5 -60.0 -41.5 46.2 94.9 45.5 5 35 A K H X S+ 0 0 61 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.850 104.7 51.0 -57.1 -39.1 42.8 95.5 47.1 6 36 A L H X S+ 0 0 10 -4,-1.1 4,-2.4 -3,-0.3 -1,-0.2 0.870 106.6 52.7 -68.7 -39.2 41.2 93.3 44.5 7 37 A E H X>S+ 0 0 25 -4,-1.6 5,-1.3 2,-0.2 4,-1.1 0.844 112.7 47.1 -64.7 -34.0 43.6 90.4 45.2 8 38 A E H <5S+ 0 0 158 -4,-1.8 3,-0.4 2,-0.2 -2,-0.2 0.963 112.7 47.1 -68.8 -56.5 42.7 90.7 48.8 9 39 A Q H <5S+ 0 0 133 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.820 124.5 31.2 -55.3 -42.1 39.0 90.9 48.3 10 40 A F H <5S- 0 0 40 -4,-2.4 -1,-0.2 2,-0.1 -2,-0.2 0.448 98.9-126.8-101.4 -4.7 38.9 87.9 45.9 11 41 A D T <5 + 0 0 83 -4,-1.1 222,-0.3 -3,-0.4 2,-0.3 0.943 69.8 117.4 56.3 52.2 41.8 85.8 47.3 12 42 A A < - 0 0 14 -5,-1.3 2,-0.4 -6,-0.2 -1,-0.2 -0.926 68.1-112.8-144.7 165.7 43.3 85.7 43.8 13 43 A K E -A 231 0A 63 218,-3.1 218,-1.6 -2,-0.3 2,-0.4 -0.888 33.0-152.9-103.4 131.5 46.4 86.7 41.8 14 44 A L E -A 230 0A 0 -2,-0.4 2,-0.5 216,-0.2 216,-0.2 -0.920 11.7-168.7-113.1 135.3 45.8 89.3 39.1 15 45 A G E +A 229 0A 0 214,-3.0 214,-2.9 -2,-0.4 2,-0.4 -0.976 18.9 176.9-125.8 111.8 47.8 89.8 35.9 16 46 A I E +AB 228 29A 0 13,-3.9 13,-2.4 -2,-0.5 2,-0.3 -0.955 18.0 162.0-127.9 140.2 47.1 93.0 34.0 17 47 A F E +AB 227 28A 15 210,-1.6 210,-2.4 -2,-0.4 2,-0.4 -0.938 10.6 172.5-152.2 124.2 48.3 94.9 30.9 18 48 A A E -AB 226 27A 0 9,-2.3 9,-2.4 -2,-0.3 2,-0.4 -0.998 9.1-167.8-138.0 136.9 46.4 97.6 29.1 19 49 A L E -AB 225 26A 21 206,-2.7 206,-2.4 -2,-0.4 2,-0.8 -0.992 15.7-148.0-133.0 125.9 47.5 99.9 26.3 20 50 A D E >> -A 224 0A 29 5,-2.8 4,-3.1 -2,-0.4 3,-0.6 -0.849 10.2-163.0 -90.1 109.2 45.9 103.0 24.9 21 51 A T T 34 S+ 0 0 27 202,-2.0 -1,-0.2 -2,-0.8 203,-0.1 0.708 86.0 61.0 -66.6 -22.9 46.7 103.0 21.2 22 52 A G T 34 S+ 0 0 39 201,-0.4 -1,-0.2 200,-0.3 202,-0.1 0.763 126.7 8.1 -75.0 -31.2 45.8 106.7 21.0 23 53 A T T <4 S- 0 0 67 -3,-0.6 -2,-0.2 2,-0.2 -1,-0.1 0.500 92.0-120.4-127.7 -14.2 48.4 107.9 23.5 24 54 A N < + 0 0 111 -4,-3.1 2,-0.2 1,-0.3 -3,-0.2 0.641 58.8 156.4 75.1 17.7 50.6 104.9 24.2 25 55 A R - 0 0 148 -5,-0.4 -5,-2.8 230,-0.1 2,-0.3 -0.557 26.3-154.0 -74.2 140.3 49.6 105.3 27.8 26 56 A T E -B 19 0A 78 -7,-0.2 2,-0.4 -2,-0.2 -7,-0.2 -0.902 21.3-163.9-126.6 151.9 50.0 102.0 29.7 27 57 A V E +B 18 0A 15 -9,-2.4 -9,-2.3 -2,-0.3 2,-0.3 -0.992 22.8 173.1-131.7 119.8 48.5 100.2 32.8 28 59 A A E +B 17 0A 49 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.985 19.7 162.8-138.1 147.2 50.4 97.2 34.3 29 60 A Y E S-B 16 0A 51 -13,-2.4 -13,-3.9 -2,-0.3 4,-0.1 -0.820 88.2 -13.9-159.9 110.4 50.2 94.9 37.3 30 61 A R S > S+ 0 0 104 -2,-0.3 3,-0.8 -15,-0.2 120,-0.4 0.941 83.3 166.4 53.9 51.1 52.1 91.6 37.2 31 62 A P T 3 + 0 0 26 0, 0.0 120,-2.0 0, 0.0 119,-0.4 0.792 69.6 39.2 -67.1 -32.6 52.5 92.2 33.4 32 63 A D T 3 S+ 0 0 94 118,-0.2 2,-0.3 117,-0.2 -2,-0.1 0.206 86.8 118.5-104.7 11.9 55.1 89.5 32.8 33 64 A E < - 0 0 93 -3,-0.8 117,-0.5 -4,-0.1 2,-0.2 -0.639 65.2-119.9 -82.9 134.1 53.7 86.9 35.2 34 65 A R E +E 149 0B 86 -2,-0.3 2,-0.3 115,-0.1 115,-0.2 -0.514 36.1 168.3 -79.8 141.2 52.7 83.6 33.5 35 66 A F E -E 148 0B 7 113,-2.2 113,-2.0 -2,-0.2 2,-0.2 -0.963 47.3 -91.8-145.7 149.6 49.1 82.3 33.6 36 67 A A E -E 147 0B 7 -2,-0.3 111,-0.3 111,-0.2 110,-0.1 -0.525 34.0-146.3 -64.6 129.8 47.4 79.5 31.7 37 68 A F > + 0 0 1 109,-1.5 3,-1.5 -2,-0.2 -1,-0.2 0.777 30.2 179.5 -70.1 -29.6 46.0 81.2 28.7 38 69 A A G > - 0 0 0 108,-0.6 3,-1.4 98,-0.3 -1,-0.2 -0.324 64.0 -14.0 63.1-142.5 42.9 78.9 28.6 39 70 A S G > S+ 0 0 13 1,-0.3 3,-1.9 2,-0.2 4,-0.3 0.473 115.8 88.9 -69.9 -7.3 40.4 79.6 25.8 40 71 A T G X> S+ 0 0 0 -3,-1.5 3,-1.2 1,-0.3 4,-0.7 0.751 76.3 70.6 -62.7 -23.2 41.9 83.0 25.1 41 72 A I H <> S+ 0 0 4 -3,-1.4 4,-2.2 1,-0.3 -1,-0.3 0.670 79.5 76.2 -64.1 -23.5 44.1 81.1 22.7 42 73 A K H <> S+ 0 0 3 -3,-1.9 4,-1.5 1,-0.2 -1,-0.3 0.821 92.7 51.4 -58.5 -35.9 41.1 80.5 20.5 43 74 A A H <> S+ 0 0 3 -3,-1.2 4,-1.4 -4,-0.3 -1,-0.2 0.846 110.3 47.3 -69.9 -39.3 41.3 84.1 19.2 44 75 A L H X S+ 0 0 1 -4,-0.7 4,-1.6 1,-0.2 -2,-0.2 0.826 108.9 56.8 -71.2 -34.4 45.0 83.8 18.3 45 76 A T H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.863 106.9 46.9 -63.8 -42.4 44.3 80.6 16.6 46 77 A V H X S+ 0 0 0 -4,-1.5 4,-2.8 2,-0.2 -1,-0.2 0.842 106.8 59.3 -67.9 -35.8 41.7 82.2 14.3 47 78 A G H X S+ 0 0 0 -4,-1.4 4,-1.3 1,-0.2 -1,-0.2 0.890 109.1 44.2 -58.2 -42.0 44.1 85.0 13.6 48 79 A V H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.891 111.8 51.7 -70.7 -43.0 46.6 82.4 12.2 49 80 A L H X S+ 0 0 1 -4,-2.1 4,-1.3 1,-0.2 -2,-0.2 0.897 109.1 51.6 -59.4 -43.4 43.9 80.5 10.3 50 81 A L H < S+ 0 0 2 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.825 109.1 49.7 -62.1 -37.9 42.9 83.8 8.7 51 82 A Q H < S+ 0 0 71 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.856 111.1 51.5 -69.3 -37.5 46.5 84.6 7.7 52 83 A Q H < S+ 0 0 79 -4,-2.0 2,-0.3 -5,-0.1 -2,-0.2 0.672 112.8 40.6 -74.2 -25.8 46.8 81.1 6.1 53 86 A K S < S- 0 0 43 -4,-1.3 2,-0.2 -3,-0.1 0, 0.0 -0.859 77.3-115.4-128.0 161.4 43.7 81.2 3.9 54 87 A S >> - 0 0 33 -2,-0.3 4,-0.9 1,-0.1 3,-0.7 -0.516 41.1-104.1 -85.7 160.5 41.8 83.6 1.7 55 88 A I G >4 S+ 0 0 49 1,-0.3 3,-0.7 2,-0.2 4,-0.2 0.863 123.7 53.4 -52.8 -39.6 38.3 84.7 2.6 56 89 A E G >4 S+ 0 0 129 1,-0.2 3,-1.6 2,-0.2 -1,-0.3 0.799 98.0 61.2 -66.2 -35.3 37.0 82.3 -0.0 57 90 A D G X4 S+ 0 0 84 -3,-0.7 3,-2.2 1,-0.3 29,-0.3 0.736 88.6 74.5 -64.4 -25.7 38.9 79.2 1.3 58 91 A L G << S+ 0 0 3 -4,-0.9 29,-2.0 -3,-0.7 28,-0.6 0.656 82.2 70.1 -61.4 -18.5 36.9 79.7 4.5 59 92 A N G < + 0 0 105 -3,-1.6 -1,-0.3 27,-0.2 2,-0.2 0.473 69.8 121.7 -78.9 -4.6 33.9 78.2 2.6 60 93 A Q < - 0 0 90 -3,-2.2 26,-1.6 1,-0.1 2,-0.4 -0.440 64.4-130.3 -64.4 125.9 35.6 74.8 2.6 61 94 A R E -F 85 0C 127 24,-0.2 2,-0.5 -2,-0.2 24,-0.3 -0.677 17.5-152.6 -83.0 127.9 33.3 72.3 4.3 62 95 A I E -F 84 0C 15 22,-3.1 22,-2.6 -2,-0.4 2,-0.4 -0.910 3.5-153.7-105.5 126.6 35.0 70.2 7.0 63 96 A T + 0 0 119 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.808 22.1 168.0-100.0 139.2 33.6 66.7 7.7 64 97 A Y - 0 0 13 -2,-0.4 2,-0.2 16,-0.4 19,-0.1 -0.868 22.4-131.5-142.6 171.9 34.1 65.3 11.2 65 98 A T > - 0 0 73 -2,-0.3 3,-2.2 16,-0.0 4,-0.3 -0.713 38.3 -94.9-123.4 173.8 32.9 62.4 13.4 66 99 A R G > S+ 0 0 174 1,-0.3 3,-1.0 -2,-0.2 14,-0.0 0.712 120.7 70.4 -59.2 -23.6 31.6 61.9 16.9 67 100 A D G 3 S+ 0 0 147 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.623 90.6 58.4 -68.9 -18.2 35.2 61.0 17.7 68 101 A D G < S+ 0 0 54 -3,-2.2 2,-0.3 2,-0.0 -1,-0.2 0.545 86.2 98.4 -88.3 -12.7 36.1 64.7 17.2 69 102 A L < + 0 0 27 -3,-1.0 4,-0.1 -4,-0.3 2,-0.0 -0.585 50.1 173.8 -79.0 138.4 33.7 65.8 19.9 70 103 A V - 0 0 55 -2,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.164 51.9 -49.7-114.0-131.3 35.2 66.5 23.3 71 104 A N S S+ 0 0 108 1,-0.3 2,-0.4 -2,-0.0 -2,-0.1 0.829 123.3 29.2 -83.6 -39.7 33.7 67.9 26.6 72 105 A Y + 0 0 114 25,-0.1 27,-2.2 1,-0.0 28,-0.7 -0.946 60.6 150.7-131.7 108.4 32.0 71.0 25.4 73 106 A N > + 0 0 17 -2,-0.4 4,-1.9 25,-0.2 5,-0.2 -0.505 6.1 162.5-137.2 63.3 30.6 71.1 21.8 74 107 A P T 4 S+ 0 0 10 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.837 84.5 14.1 -50.3 -49.1 27.6 73.5 21.8 75 108 A I T >4 S+ 0 0 16 2,-0.1 3,-1.9 17,-0.1 4,-0.3 0.864 123.4 60.0 -91.6 -54.0 27.4 74.0 18.1 76 109 A T G >4 S+ 0 0 0 1,-0.3 3,-1.3 2,-0.2 7,-0.1 0.752 95.8 61.3 -46.4 -41.2 29.7 71.3 16.8 77 110 A E G >< S+ 0 0 98 -4,-1.9 3,-0.5 1,-0.2 -1,-0.3 0.729 100.9 56.3 -65.5 -23.8 27.6 68.4 18.3 78 111 A K G < S+ 0 0 63 -3,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.447 107.1 46.4 -89.1 -3.0 24.6 69.5 16.1 79 112 A H G <> + 0 0 22 -3,-1.3 4,-3.1 -4,-0.3 -1,-0.2 0.024 68.1 117.9-128.4 27.0 26.4 69.3 12.7 80 113 A V T <4 S+ 0 0 31 -3,-0.5 -16,-0.4 1,-0.2 -1,-0.1 0.726 82.4 44.7 -66.0 -25.6 28.2 66.0 12.8 81 114 A D T 4 S+ 0 0 124 -3,-0.1 -1,-0.2 2,-0.1 -2,-0.1 0.693 122.5 35.5 -90.8 -24.1 26.2 64.6 9.9 82 115 A T T 4 S- 0 0 64 -3,-0.2 -2,-0.2 1,-0.1 -1,-0.1 0.737 99.6-138.4 -99.0 -32.1 26.4 67.7 7.7 83 116 A G < - 0 0 1 -4,-3.1 2,-0.3 -7,-0.1 -20,-0.2 -0.167 16.6-105.1 89.2 170.7 29.9 68.9 8.6 84 117 A M E -F 62 0C 3 -22,-2.6 -22,-3.1 -4,-0.1 2,-0.1 -0.985 20.1-119.5-136.9 145.4 30.9 72.6 9.1 85 118 A T E > -F 61 0C 13 -2,-0.3 4,-2.3 -24,-0.3 -24,-0.2 -0.391 31.9-111.6 -78.7 160.0 32.7 75.2 7.0 86 119 A L H > S+ 0 0 0 -26,-1.6 4,-2.0 -28,-0.6 -27,-0.2 0.839 120.4 53.6 -58.4 -37.5 35.9 76.8 8.4 87 120 A K H > S+ 0 0 73 -29,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.908 109.7 46.6 -62.9 -46.2 34.0 80.1 8.7 88 121 A E H > S+ 0 0 65 -30,-0.3 4,-2.3 1,-0.2 -2,-0.2 0.839 110.7 53.4 -65.2 -37.0 31.3 78.4 10.8 89 122 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.869 107.1 51.0 -65.6 -41.6 33.9 76.7 12.9 90 123 A A H X S+ 0 0 1 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.802 109.8 51.3 -64.4 -34.7 35.6 80.0 13.7 91 124 A D H X S+ 0 0 34 -4,-1.4 4,-2.9 2,-0.2 5,-0.4 0.955 111.7 45.9 -66.2 -52.6 32.2 81.4 14.7 92 125 A A H X S+ 0 0 0 -4,-2.3 6,-1.6 1,-0.2 4,-1.6 0.885 113.9 50.2 -56.2 -45.2 31.6 78.5 17.0 93 126 A S H X S+ 0 0 0 -4,-2.5 4,-0.7 4,-0.2 -1,-0.2 0.934 119.6 32.5 -61.9 -54.2 35.1 78.8 18.5 94 127 A L H < S+ 0 0 1 -4,-2.3 108,-0.2 2,-0.2 -2,-0.2 0.846 125.7 38.2 -74.5 -41.7 35.1 82.5 19.2 95 128 A R H < S+ 0 0 23 -4,-2.9 87,-1.7 -5,-0.2 88,-0.2 0.723 134.1 19.1 -86.4 -25.4 31.4 83.1 20.1 96 129 A Y H < S- 0 0 42 -4,-1.6 -3,-0.2 -5,-0.4 -2,-0.2 0.394 96.0-123.6-121.9 -6.3 30.6 80.0 22.0 97 130 A S < - 0 0 16 -4,-0.7 2,-0.3 -5,-0.4 -4,-0.2 0.888 37.7-170.1 58.5 44.7 34.0 78.8 23.0 98 131 A D > - 0 0 0 -6,-1.6 4,-1.2 -9,-0.1 -1,-0.2 -0.527 13.2-157.5 -67.7 123.3 33.4 75.4 21.3 99 132 A N H > S+ 0 0 10 -27,-2.2 4,-1.9 -2,-0.3 34,-0.3 0.888 90.7 49.1 -71.8 -44.8 36.2 73.0 22.2 100 133 A A H > S+ 0 0 0 -28,-0.7 4,-2.6 1,-0.2 -1,-0.2 0.850 108.7 56.3 -62.8 -36.7 35.8 70.6 19.2 101 134 A A H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.875 106.2 49.6 -61.2 -42.0 35.8 73.6 16.9 102 135 A Q H X S+ 0 0 3 -4,-1.2 4,-2.5 2,-0.2 -1,-0.2 0.918 112.2 47.8 -63.3 -46.8 39.1 74.8 18.3 103 136 A N H X S+ 0 0 17 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.867 109.8 52.5 -62.6 -41.8 40.6 71.3 17.8 104 137 A L H X S+ 0 0 12 -4,-2.6 4,-1.5 2,-0.2 -1,-0.2 0.895 112.5 45.2 -60.9 -45.4 39.2 71.1 14.2 105 138 A I H X S+ 0 0 0 -4,-2.0 4,-1.1 2,-0.2 -2,-0.2 0.909 110.6 53.4 -64.3 -47.3 40.8 74.4 13.3 106 139 A L H >X>S+ 0 0 3 -4,-2.5 5,-3.2 1,-0.2 4,-0.7 0.877 106.9 52.4 -55.6 -43.4 44.1 73.5 15.0 107 140 A K H ><5S+ 0 0 116 -4,-2.2 3,-0.8 1,-0.2 -1,-0.2 0.887 105.4 56.1 -61.2 -40.3 44.3 70.3 12.9 108 141 A Q H 3<5S+ 0 0 72 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.720 110.1 44.3 -63.9 -27.8 43.7 72.4 9.8 109 142 A I H <<5S- 0 0 8 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.466 128.6 -91.0 -98.1 -4.7 46.8 74.5 10.6 110 143 A G T <<5 - 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0 0 70 -2,-0.3 3,-1.4 16,-0.0 4,-0.5 -0.669 41.2 -92.7-124.5 177.7 26.0 116.1 7.0 323 99 B R T 34 S+ 0 0 154 1,-0.3 11,-0.0 -2,-0.2 14,-0.0 0.539 123.9 64.1 -69.1 -9.2 25.1 116.2 10.6 324 100 B D T 34 S+ 0 0 151 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.640 96.9 54.4 -87.3 -19.2 21.8 117.8 9.5 325 101 B D T <4 S+ 0 0 58 -3,-1.4 -2,-0.2 2,-0.0 -1,-0.2 0.622 95.1 93.9 -83.8 -19.5 20.9 114.5 7.7 326 102 B L < - 0 0 18 -4,-0.5 2,-0.1 1,-0.1 4,-0.1 -0.479 57.9-174.2 -76.0 147.0 21.5 112.9 11.1 327 103 B V - 0 0 56 -2,-0.1 3,-0.2 2,-0.1 -1,-0.1 0.042 47.0 -51.6-115.0-139.2 18.6 112.2 13.4 328 104 B N S S+ 0 0 108 1,-0.2 2,-0.4 -2,-0.1 -2,-0.1 0.775 122.3 30.8 -76.8 -34.5 18.1 111.0 17.0 329 105 B Y + 0 0 116 25,-0.0 27,-2.1 1,-0.0 28,-0.8 -0.917 59.7 152.0-136.3 107.8 20.1 107.7 16.8 330 106 B N > + 0 0 20 -2,-0.4 4,-1.9 25,-0.2 5,-0.2 -0.456 4.4 160.8-134.6 61.9 23.1 107.4 14.5 331 107 B P T 4 S+ 0 0 27 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.847 84.7 15.4 -48.8 -52.5 25.5 104.8 16.0 332 108 B I T >4 S+ 0 0 25 2,-0.1 3,-1.5 1,-0.1 4,-0.3 0.865 122.0 59.9 -90.2 -49.7 27.5 104.1 12.8 333 109 B T G >4 S+ 0 0 0 1,-0.3 3,-1.2 2,-0.2 4,-0.2 0.782 97.1 62.1 -51.1 -35.7 26.5 107.0 10.6 334 110 B E G >< S+ 0 0 84 -4,-1.9 3,-0.6 1,-0.3 -1,-0.3 0.789 98.4 57.5 -65.1 -29.6 27.9 109.6 13.1 335 111 B K G < S+ 0 0 93 -3,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.485 110.4 41.2 -80.7 -6.7 31.4 108.2 12.7 336 112 B H G X> + 0 0 64 -3,-1.2 4,-3.4 -4,-0.3 3,-1.3 0.131 69.0 117.7-130.1 21.1 31.6 108.7 8.9 337 113 B V T <4 S+ 0 0 42 -3,-0.6 -16,-0.5 1,-0.3 -2,-0.1 0.808 80.8 52.7 -56.0 -35.1 30.0 112.1 8.2 338 114 B D T 34 S+ 0 0 138 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.652 122.4 27.5 -75.7 -22.0 33.4 113.4 6.9 339 115 B T T <4 S- 0 0 69 -3,-1.3 -2,-0.2 1,-0.1 -1,-0.2 0.617 98.2-137.8-114.1 -24.3 33.8 110.5 4.4 340 116 B G < - 0 0 2 -4,-3.4 2,-0.3 -7,-0.2 -20,-0.2 -0.158 21.2-104.3 82.3 175.8 30.2 109.4 3.6 341 117 B M E -L 319 0F 3 -22,-2.3 -22,-3.4 -4,-0.1 2,-0.1 -0.965 21.2-112.6-139.2 153.3 29.2 105.8 3.4 342 118 B T E > -L 318 0F 19 -2,-0.3 4,-1.9 -24,-0.3 -24,-0.2 -0.417 33.6-110.1 -81.0 160.6 28.4 103.3 0.6 343 119 B L H > S+ 0 0 0 -26,-1.8 4,-1.9 -28,-0.4 -27,-0.2 0.836 121.6 55.0 -57.3 -37.8 24.9 101.9 0.1 344 120 B K H > S+ 0 0 92 -29,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.880 108.8 46.8 -62.6 -42.4 26.3 98.5 1.2 345 121 B E H > S+ 0 0 85 -30,-0.3 4,-2.1 -3,-0.2 -2,-0.2 0.780 108.8 54.5 -70.7 -32.0 27.6 100.1 4.4 346 122 B L H X S+ 0 0 0 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.902 107.9 50.1 -68.3 -42.6 24.3 101.9 5.1 347 123 B A H X S+ 0 0 1 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.885 110.1 51.0 -60.4 -44.0 22.4 98.6 4.8 348 124 B D H X S+ 0 0 39 -4,-1.6 4,-2.7 2,-0.2 5,-0.3 0.925 113.5 44.3 -59.4 -49.7 24.9 97.0 7.3 349 125 B A H X S+ 0 0 1 -4,-2.1 4,-1.8 2,-0.2 6,-1.5 0.899 113.8 49.6 -62.8 -46.8 24.4 99.9 9.8 350 126 B S H X S+ 0 0 0 -4,-2.9 4,-0.6 4,-0.3 -2,-0.2 0.916 119.7 36.0 -59.2 -50.1 20.6 99.9 9.4 351 127 B L H < S+ 0 0 1 -4,-2.5 108,-0.2 -5,-0.2 -2,-0.2 0.902 125.5 33.9 -72.8 -50.3 20.2 96.2 9.9 352 128 B R H < S+ 0 0 19 -4,-2.7 87,-1.6 -5,-0.2 88,-0.2 0.654 135.0 22.3 -85.9 -20.0 22.8 95.3 12.4 353 129 B Y H < S- 0 0 28 -4,-1.8 -3,-0.2 -5,-0.3 -2,-0.2 0.380 96.1-125.0-123.7 -5.5 22.8 98.5 14.6 354 130 B S < - 0 0 16 -4,-0.6 2,-0.3 -5,-0.5 -4,-0.3 0.865 38.0-172.8 59.2 41.5 19.4 99.8 13.8 355 131 B D > - 0 0 0 -6,-1.5 4,-1.3 -9,-0.2 -1,-0.2 -0.525 15.1-158.4 -67.1 123.1 20.9 103.2 12.7 356 132 B N H > S+ 0 0 10 -27,-2.1 4,-2.0 -2,-0.3 34,-0.3 0.867 89.8 52.5 -71.7 -41.8 18.0 105.6 12.0 357 133 B A H > S+ 0 0 0 -28,-0.8 4,-2.3 1,-0.2 5,-0.2 0.911 107.8 52.8 -60.0 -46.1 20.0 108.0 9.7 358 134 B A H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.875 108.0 51.3 -56.2 -43.5 21.1 105.0 7.6 359 135 B Q H X S+ 0 0 3 -4,-1.3 4,-2.4 1,-0.2 -1,-0.2 0.895 110.5 48.3 -61.1 -44.5 17.4 104.0 7.2 360 136 B N H X S+ 0 0 14 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.857 111.1 50.5 -64.7 -39.7 16.4 107.5 6.1 361 137 B L H X S+ 0 0 11 -4,-2.3 4,-0.8 2,-0.2 -1,-0.2 0.819 112.3 46.3 -67.1 -37.6 19.3 107.7 3.6 362 138 B I H X S+ 0 0 0 -4,-1.9 4,-1.0 2,-0.2 3,-0.5 0.894 110.0 54.5 -70.1 -44.1 18.3 104.3 2.1 363 139 B L H >X>S+ 0 0 2 -4,-2.4 5,-3.1 1,-0.3 3,-0.7 0.869 105.6 52.7 -55.7 -43.3 14.7 105.4 2.0 364 140 B K H 3<5S+ 0 0 125 -4,-1.8 3,-0.4 1,-0.2 -1,-0.3 0.786 105.2 56.2 -64.6 -30.9 15.7 108.5 0.0 365 141 B Q H 3<5S+ 0 0 64 -4,-0.8 -1,-0.2 -3,-0.5 -2,-0.2 0.705 110.9 42.9 -73.8 -25.5 17.5 106.3 -2.5 366 142 B I H <<5S- 0 0 7 -4,-1.0 -1,-0.2 -3,-0.7 -2,-0.2 0.386 126.3 -93.8-102.5 0.1 14.3 104.3 -3.1 367 143 B G T <5 - 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