==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 09-APR-13 4BI4 . COMPND 2 MOLECULE: SSP1 C50A MUTANT; . SOURCE 2 ORGANISM_SCIENTIFIC: SERRATIA MARCESCENS; . AUTHOR V.SRIKANNATHASAN,G.ENGLISH,N.K.BUI,K.TRUNK,P.E.F.O.ROURKE,V. . 326 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16705.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 61.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 17.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 3 0.9 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 . 18 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 23.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 2 4 2 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 2 2 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 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 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 1 A M 0 0 191 0, 0.0 95,-0.0 0, 0.0 60,-0.0 0.000 360.0 360.0 360.0 168.8 35.5 9.9 42.0 2 2 A K - 0 0 91 96,-0.1 96,-0.1 61,-0.0 60,-0.0 -1.000 360.0-116.6-126.7 128.5 37.6 8.4 39.1 3 3 A P - 0 0 5 0, 0.0 160,-0.3 0, 0.0 2,-0.3 -0.220 20.6-113.6 -74.4 158.2 35.9 5.6 37.1 4 4 A L > - 0 0 83 1,-0.1 4,-2.6 158,-0.1 5,-0.2 -0.632 24.0-125.7 -82.5 143.7 37.1 2.1 36.9 5 5 A Y H > S+ 0 0 6 158,-2.9 4,-2.9 -2,-0.3 5,-0.2 0.943 107.7 52.0 -57.1 -52.2 38.3 1.0 33.4 6 6 A R H > S+ 0 0 188 157,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.864 114.0 42.8 -52.1 -43.4 36.0 -2.0 33.2 7 7 A Q H > S+ 0 0 110 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.869 112.1 51.9 -78.2 -37.9 32.9 0.0 34.1 8 8 A L H < S+ 0 0 0 -4,-2.6 -2,-0.2 2,-0.2 -1,-0.2 0.938 112.6 48.4 -59.2 -46.5 33.7 3.0 31.9 9 9 A K H >< S+ 0 0 71 -4,-2.9 3,-1.7 -5,-0.2 -2,-0.2 0.918 109.2 51.5 -56.8 -49.2 34.2 0.5 29.0 10 10 A S H 3< S+ 0 0 99 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.807 113.5 46.1 -57.4 -34.0 30.8 -1.3 29.8 11 11 A S T 3< S+ 0 0 36 -4,-1.7 2,-0.5 -3,-0.2 -1,-0.3 0.262 96.5 95.9 -92.5 7.9 29.2 2.2 29.7 12 12 A H < - 0 0 4 -3,-1.7 2,-0.7 45,-0.1 42,-0.1 -0.894 67.4-140.8-110.8 122.1 30.9 3.2 26.5 13 13 A Y - 0 0 54 -2,-0.5 9,-0.2 40,-0.3 2,-0.2 -0.711 20.9-143.7 -81.5 116.3 29.3 2.8 23.1 14 14 A S B -a 22 0A 0 7,-2.0 9,-2.4 -2,-0.7 134,-0.1 -0.530 10.6-152.0 -77.0 142.9 31.9 1.7 20.5 15 15 A S S S+ 0 0 52 -2,-0.2 2,-0.6 7,-0.2 133,-0.1 0.448 70.0 104.4 -89.8 -1.3 31.7 3.1 17.0 16 16 A D > - 0 0 61 131,-0.4 3,-2.1 1,-0.1 6,-0.2 -0.724 67.3-147.3 -82.3 115.8 33.4 -0.2 15.8 17 17 A Y T 3 S+ 0 0 188 -2,-0.6 -1,-0.1 1,-0.3 5,-0.1 0.765 97.2 51.8 -51.4 -33.5 30.8 -2.4 14.1 18 18 A S T 3 S+ 0 0 98 3,-0.1 -1,-0.3 -3,-0.0 -2,-0.0 0.511 86.7 107.8 -87.6 -5.8 32.5 -5.6 15.3 19 19 A S S X S- 0 0 16 -3,-2.1 3,-1.6 1,-0.1 128,-0.0 -0.498 73.6-133.3 -69.2 140.0 32.7 -4.5 19.0 20 20 A P T 3 S+ 0 0 143 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.754 111.7 50.0 -56.0 -24.2 30.5 -6.2 21.5 21 21 A G T 3 S+ 0 0 23 126,-0.1 -7,-2.0 -5,-0.1 -4,-0.1 0.184 82.4 143.4-105.4 13.2 29.7 -2.6 22.6 22 22 A Y B < +a 14 0A 86 -3,-1.6 2,-0.3 -9,-0.2 -7,-0.2 -0.201 20.7 174.2 -49.2 137.7 28.9 -1.2 19.2 23 23 A L - 0 0 46 -9,-2.4 -2,-0.0 -10,-0.1 5,-0.0 -0.921 31.8-117.3-148.7 131.9 26.2 1.4 18.9 24 24 A A > - 0 0 18 -2,-0.3 4,-1.9 1,-0.1 3,-0.4 -0.271 26.5-116.0 -65.4 148.7 25.3 3.3 15.7 25 25 A A H > S+ 0 0 22 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.860 114.6 53.8 -52.8 -41.8 25.8 7.1 15.8 26 26 A E H > S+ 0 0 116 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.885 107.9 49.1 -66.7 -34.1 22.0 7.7 15.3 27 27 A A H > S+ 0 0 38 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.879 107.5 56.1 -70.6 -38.6 21.1 5.5 18.3 28 28 A V H X S+ 0 0 2 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.966 113.5 39.2 -55.3 -55.6 23.6 7.3 20.5 29 29 A Y H ><>S+ 0 0 1 -4,-2.0 5,-2.3 1,-0.2 3,-0.9 0.922 112.1 56.7 -63.7 -43.9 22.0 10.7 19.7 30 30 A A H ><5S+ 0 0 52 -4,-2.6 3,-1.7 1,-0.2 -1,-0.2 0.913 101.2 60.1 -50.2 -44.1 18.5 9.3 19.9 31 31 A E H 3<5S+ 0 0 64 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.842 109.8 40.0 -53.1 -37.5 19.3 8.1 23.4 32 32 A I T <<5S- 0 0 3 -4,-1.0 40,-3.0 -3,-0.9 41,-0.5 0.319 129.3 -95.0-100.0 8.7 19.9 11.7 24.5 33 33 A G T < 5S+ 0 0 26 -3,-1.7 2,-0.3 -4,-0.4 -3,-0.2 0.742 83.3 115.6 90.4 28.1 17.0 13.1 22.5 34 34 A Y < - 0 0 36 -5,-2.3 2,-0.6 -8,-0.1 -1,-0.3 -0.936 58.7-132.1-125.0 151.6 18.5 14.2 19.2 35 35 A E >> - 0 0 143 -2,-0.3 4,-1.9 1,-0.1 3,-0.7 -0.905 19.7-143.3 -95.7 122.4 18.2 13.3 15.6 36 36 A L H 3> S+ 0 0 21 -2,-0.6 4,-2.7 1,-0.2 5,-0.2 0.893 97.7 55.5 -52.1 -47.4 21.6 13.0 14.1 37 37 A D H 3> S+ 0 0 126 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.832 105.6 51.8 -60.7 -34.0 20.6 14.4 10.8 38 38 A T H <> S+ 0 0 70 -3,-0.7 4,-1.9 2,-0.2 -1,-0.2 0.947 111.8 47.2 -65.4 -45.9 19.3 17.6 12.4 39 39 A L H X S+ 0 0 2 -4,-1.9 4,-3.2 1,-0.2 7,-0.2 0.914 108.5 53.4 -61.6 -45.5 22.6 18.1 14.3 40 40 A L H < S+ 0 0 53 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.879 108.3 52.1 -58.3 -38.3 24.8 17.5 11.2 41 41 A K H < S+ 0 0 189 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.913 112.7 44.0 -63.4 -43.8 22.8 20.2 9.4 42 42 A Q H < S- 0 0 134 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.906 140.8 -3.3 -67.7 -42.3 23.4 22.6 12.3 43 43 A N >< - 0 0 82 -4,-3.2 3,-2.4 -5,-0.1 -1,-0.3 -0.781 58.2-153.4-155.7 106.3 27.1 21.6 12.6 44 44 A P G > S+ 0 0 98 0, 0.0 3,-2.3 0, 0.0 4,-0.2 0.712 88.7 82.7 -53.9 -22.8 28.7 18.9 10.4 45 45 A G G > S+ 0 0 44 1,-0.3 3,-2.0 2,-0.2 -5,-0.1 0.749 71.5 77.0 -50.7 -27.6 31.2 18.5 13.3 46 46 A Y G < S+ 0 0 33 -3,-2.4 -1,-0.3 1,-0.3 -6,-0.1 0.646 74.1 78.3 -61.9 -13.4 28.6 16.3 15.0 47 47 A A G < S+ 0 0 67 -3,-2.3 2,-0.9 -4,-0.1 -1,-0.3 0.800 78.6 77.0 -65.6 -27.5 29.7 13.5 12.6 48 48 A N < + 0 0 26 -3,-2.0 4,-0.2 -4,-0.2 3,-0.2 -0.781 63.5 172.2 -82.2 107.9 32.7 13.0 14.8 49 49 A T > + 0 0 15 -2,-0.9 4,-2.5 1,-0.2 5,-0.2 0.344 44.0 99.6-105.3 3.1 31.0 11.2 17.7 50 50 A A H > S+ 0 0 5 1,-0.2 4,-2.6 82,-0.2 5,-0.2 0.932 85.5 45.4 -60.6 -50.3 34.0 10.1 19.8 51 51 A A H > S+ 0 0 0 32,-0.5 4,-2.7 2,-0.2 31,-0.3 0.822 112.4 51.6 -65.3 -33.2 33.6 12.9 22.4 52 52 A V H > S+ 0 0 0 31,-0.4 4,-2.3 -4,-0.2 -1,-0.2 0.938 111.3 47.9 -67.1 -48.4 29.8 12.4 22.7 53 53 A R H X S+ 0 0 7 -4,-2.5 4,-1.8 2,-0.2 -40,-0.3 0.905 116.0 44.4 -53.3 -46.2 30.3 8.6 23.3 54 54 A M H X S+ 0 0 0 -4,-2.6 4,-3.1 -5,-0.2 5,-0.2 0.922 111.2 53.7 -69.7 -45.0 33.0 9.4 25.9 55 55 A S H X S+ 0 0 10 -4,-2.7 4,-2.2 27,-0.3 -2,-0.2 0.884 110.9 46.0 -48.5 -50.3 31.0 12.1 27.6 56 56 A L H X S+ 0 0 3 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.887 112.1 50.6 -65.7 -41.5 28.0 9.8 28.0 57 57 A A H X S+ 0 0 0 -4,-1.8 4,-1.1 2,-0.2 -2,-0.2 0.941 111.1 49.2 -62.8 -47.4 30.2 7.0 29.3 58 58 A L H ><>S+ 0 0 4 -4,-3.1 5,-2.7 1,-0.2 3,-0.5 0.907 109.9 51.9 -56.0 -44.3 31.8 9.4 31.8 59 59 A L H ><5S+ 0 0 11 -4,-2.2 3,-1.9 1,-0.2 -1,-0.2 0.933 106.6 53.4 -57.9 -45.3 28.4 10.6 32.9 60 60 A K H 3<5S+ 0 0 54 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.689 109.4 48.1 -69.7 -18.9 27.2 7.0 33.5 61 61 A T T <<5S- 0 0 26 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.319 128.0 -99.5-100.4 5.9 30.2 6.3 35.8 62 62 A G T < 5S+ 0 0 64 -3,-1.9 2,-0.7 1,-0.2 -3,-0.2 0.546 77.7 133.0 97.7 9.6 29.5 9.6 37.7 63 63 A I < - 0 0 10 -5,-2.7 2,-0.4 -6,-0.2 -1,-0.2 -0.850 33.1-171.2 -94.5 113.3 31.9 12.1 36.2 64 64 A S + 0 0 75 -2,-0.7 2,-0.3 -5,-0.1 -9,-0.0 -0.841 10.8 164.5-107.6 141.6 30.2 15.4 35.4 65 65 A F - 0 0 33 -2,-0.4 15,-0.3 15,-0.3 2,-0.2 -0.892 45.2 -87.2-139.9 168.5 31.9 18.2 33.5 66 66 A K + 0 0 150 -2,-0.3 2,-0.2 13,-0.1 25,-0.1 -0.589 54.5 163.5 -77.9 145.7 30.6 21.3 31.7 67 67 A G - 0 0 18 -2,-0.2 15,-0.3 14,-0.1 13,-0.0 -0.729 41.8-121.5-143.5-167.4 29.7 20.6 28.1 68 68 A R S S+ 0 0 152 13,-1.9 14,-0.2 -2,-0.2 -2,-0.0 0.431 85.7 72.8-130.6 1.7 27.7 22.4 25.5 69 69 A L E S-B 81 0B 10 12,-2.1 12,-2.8 0, 0.0 2,-0.2 -0.927 70.2-144.3-120.9 107.1 24.9 19.9 24.5 70 70 A P E -B 80 0B 66 0, 0.0 2,-0.3 0, 0.0 10,-0.2 -0.496 18.5-123.8 -66.8 130.9 22.0 19.3 27.0 71 71 A I - 0 0 3 8,-2.9 7,-2.5 5,-0.3 -38,-0.2 -0.601 26.9-173.8 -71.5 133.5 20.7 15.8 27.2 72 72 A K + 0 0 120 -40,-3.0 2,-0.3 -2,-0.3 -39,-0.2 0.419 58.5 41.6-115.0 -1.7 16.9 16.1 26.6 73 73 A K S S+ 0 0 116 -41,-0.5 3,-0.4 -42,-0.1 -1,-0.1 -0.992 90.3 13.2-149.2 148.8 15.8 12.6 27.2 74 74 A G S > S- 0 0 51 -2,-0.3 3,-1.9 1,-0.2 -42,-0.0 -0.202 102.9 -33.7 87.0-170.4 16.3 9.7 29.6 75 75 A A T 3 S+ 0 0 98 1,-0.3 -1,-0.2 3,-0.0 0, 0.0 0.784 135.1 51.0 -59.5 -29.8 18.0 9.3 33.0 76 76 A Y T > S+ 0 0 73 -3,-0.4 3,-2.7 2,-0.1 -5,-0.3 0.360 75.9 143.3 -97.3 9.8 20.6 11.9 32.2 77 77 A K T < + 0 0 134 -3,-1.9 -5,-0.2 1,-0.3 3,-0.1 -0.163 68.4 28.3 -45.4 132.4 18.2 14.6 31.1 78 78 A G T 3 S+ 0 0 62 -7,-2.5 -1,-0.3 1,-0.4 2,-0.1 0.162 98.7 105.2 94.2 -19.4 19.4 18.0 32.2 79 79 A K < - 0 0 101 -3,-2.7 -8,-2.9 -8,-0.1 -1,-0.4 -0.437 68.0-116.9 -86.3 170.9 23.1 17.0 32.2 80 80 A T E -B 70 0B 44 -15,-0.3 2,-0.4 -10,-0.2 -15,-0.3 -0.876 13.5-150.8-119.3 148.0 25.5 18.1 29.4 81 81 A I E -B 69 0B 0 -12,-2.8 -12,-2.1 -2,-0.4 -13,-1.9 -0.862 11.5-142.7-108.3 138.1 27.6 16.4 26.8 82 82 A E - 0 0 9 -2,-0.4 -27,-0.3 -31,-0.3 -28,-0.1 -0.916 16.7-177.7-100.9 109.5 30.9 17.7 25.4 83 83 A P + 0 0 20 0, 0.0 2,-0.6 0, 0.0 -32,-0.5 0.608 58.3 86.6 -82.9 -10.9 30.9 16.9 21.6 84 84 A G > - 0 0 22 -33,-0.2 4,-2.5 1,-0.2 5,-0.2 -0.809 65.3-153.3 -95.3 122.6 34.4 18.3 21.0 85 85 A A H > S+ 0 0 5 -2,-0.6 4,-3.1 46,-0.5 5,-0.2 0.937 96.0 47.4 -56.3 -51.8 37.3 15.9 21.6 86 86 A K H > S+ 0 0 81 45,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.911 113.2 48.9 -57.8 -47.0 39.9 18.6 22.4 87 87 A L H > S+ 0 0 82 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.865 112.5 48.1 -63.7 -37.3 37.4 20.3 24.8 88 88 A L H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.948 110.6 51.1 -66.4 -46.0 36.7 17.0 26.6 89 89 A A H X S+ 0 0 0 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.883 108.0 53.1 -57.4 -40.3 40.4 16.2 26.9 90 90 A D H X S+ 0 0 33 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.880 107.3 51.9 -62.1 -41.6 40.9 19.7 28.4 91 91 A Q H X S+ 0 0 55 -4,-1.7 4,-1.8 2,-0.2 3,-0.4 0.928 111.9 45.1 -57.2 -49.0 38.2 19.0 31.0 92 92 A L H < S+ 0 0 0 -4,-2.2 7,-0.7 1,-0.2 6,-0.4 0.880 108.8 59.2 -63.4 -40.2 39.8 15.7 32.0 93 93 A H H < S+ 0 0 27 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.782 115.1 33.1 -61.1 -34.7 43.2 17.4 32.1 94 94 A R H < S+ 0 0 181 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.2 0.632 97.3 104.8 -99.9 -15.7 42.2 19.9 34.7 95 95 A S X - 0 0 15 -4,-1.8 4,-1.3 4,-0.2 -30,-0.0 -0.169 67.2-141.2 -55.7 152.3 39.7 17.6 36.6 96 96 A S T 4 S+ 0 0 129 2,-0.2 -1,-0.1 1,-0.1 -4,-0.1 0.640 100.7 72.6 -85.7 -19.4 40.8 16.2 40.0 97 97 A S T 4 S+ 0 0 24 1,-0.1 -1,-0.1 2,-0.1 -5,-0.1 0.896 123.5 1.8 -55.1 -43.5 39.0 13.1 38.8 98 98 A F T 4 S- 0 0 17 -6,-0.4 -2,-0.2 1,-0.1 2,-0.1 0.764 89.4-157.2-114.8 -41.8 41.8 12.4 36.3 99 99 A G < - 0 0 24 -4,-1.3 -4,-0.2 -7,-0.7 2,-0.1 -0.426 51.1 -13.9 84.0-168.3 44.5 15.0 36.7 100 100 A K - 0 0 163 -2,-0.1 -7,-0.1 -6,-0.1 -6,-0.1 -0.415 69.6-124.5 -70.5 138.1 47.1 15.9 34.0 101 101 A A - 0 0 12 -2,-0.1 2,-0.5 -12,-0.1 59,-0.2 -0.337 19.7-115.1 -66.9 157.1 47.5 13.6 31.0 102 102 A K E -C 159 0C 139 57,-2.2 57,-1.7 -2,-0.1 2,-0.5 -0.878 37.5-149.8 -85.3 130.8 50.8 12.1 30.0 103 103 A I E -C 158 0C 58 -2,-0.5 2,-0.3 55,-0.2 55,-0.2 -0.927 14.6-171.8-117.1 123.4 51.5 13.7 26.6 104 104 A F E -C 157 0C 34 53,-2.7 53,-2.5 -2,-0.5 3,-0.1 -0.837 14.1-165.4-115.1 147.3 53.5 12.0 23.9 105 105 A F S S+ 0 0 131 -2,-0.3 2,-0.3 51,-0.2 -1,-0.1 0.411 72.0 33.6-115.9 -1.7 54.7 13.5 20.7 106 106 A N S > S- 0 0 31 51,-0.1 4,-2.5 1,-0.1 -1,-0.1 -0.979 81.8-109.0-151.3 159.0 55.7 10.4 18.6 107 107 A A H > S+ 0 0 5 -2,-0.3 4,-2.7 64,-0.2 5,-0.2 0.829 113.5 53.4 -61.3 -40.9 54.4 6.8 18.3 108 108 A P H > S+ 0 0 25 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.944 114.3 42.4 -58.4 -48.5 57.4 5.1 20.0 109 109 A D H > S+ 0 0 69 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.911 113.8 52.6 -61.8 -44.0 57.0 7.3 23.1 110 110 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.954 113.4 43.2 -58.8 -50.3 53.2 6.9 23.1 111 111 A E H X S+ 0 0 27 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.876 116.9 44.9 -64.2 -43.5 53.4 3.1 23.0 112 112 A K H < S+ 0 0 161 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.872 114.3 50.3 -68.0 -38.8 56.1 2.8 25.6 113 113 A G H < S+ 0 0 21 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.876 115.3 41.5 -67.7 -40.3 54.4 5.4 27.9 114 114 A I H >< S+ 0 0 0 -4,-2.5 3,-2.3 -5,-0.3 2,-0.2 0.935 87.8 153.1 -69.2 -46.0 51.1 3.6 27.6 115 115 A G T 3< S- 0 0 32 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.1 -0.343 75.3 -23.3 61.9-117.4 53.0 0.2 28.0 116 116 A N T 3 S+ 0 0 134 -2,-0.2 -1,-0.3 -4,-0.1 -2,-0.1 0.260 111.5 110.7-109.5 11.6 50.7 -2.4 29.5 117 117 A K < - 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0 0 26 -5,-2.1 2,-0.6 -8,-0.1 -1,-0.3 -0.957 59.5-130.1-129.5 149.3 59.8 25.0 3.7 199 35 B E > - 0 0 129 -2,-0.3 4,-1.8 1,-0.1 3,-0.3 -0.871 16.3-149.4 -90.7 121.9 57.6 26.1 0.8 200 36 B L H > S+ 0 0 12 -2,-0.6 4,-2.8 1,-0.2 5,-0.2 0.919 95.9 57.1 -58.0 -45.5 57.3 23.4 -1.8 201 37 B D H > S+ 0 0 122 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.866 107.7 49.8 -54.0 -37.8 56.9 25.8 -4.7 202 38 B T H > S+ 0 0 74 -3,-0.3 4,-1.4 2,-0.2 -1,-0.2 0.913 111.4 47.3 -66.9 -45.0 60.2 27.4 -3.7 203 39 B L H X S+ 0 0 3 -4,-1.8 4,-2.7 1,-0.2 -2,-0.2 0.896 107.6 56.1 -63.6 -41.3 62.0 24.1 -3.6 204 40 B L H < S+ 0 0 53 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.891 103.8 54.7 -60.1 -42.0 60.6 23.0 -6.9 205 41 B K H < S+ 0 0 196 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.883 111.6 44.5 -56.4 -42.9 62.0 26.1 -8.5 206 42 B Q H < S- 0 0 139 -4,-1.4 -2,-0.2 1,-0.3 -1,-0.2 0.902 138.8 -3.1 -67.1 -45.0 65.5 25.2 -7.2 207 43 B N >< - 0 0 85 -4,-2.7 3,-1.9 -5,-0.1 -1,-0.3 -0.856 55.6-154.1-155.5 113.5 65.2 21.6 -8.2 208 44 B P G > S+ 0 0 98 0, 0.0 3,-2.1 0, 0.0 4,-0.2 0.690 88.3 82.6 -65.1 -16.8 62.2 19.9 -9.8 209 45 B G G > S+ 0 0 42 1,-0.3 3,-1.9 2,-0.2 -5,-0.1 0.721 72.7 76.2 -55.3 -26.2 63.4 16.6 -8.2 210 46 B Y G < S+ 0 0 32 -3,-1.9 -1,-0.3 1,-0.3 -6,-0.1 0.616 73.9 78.9 -61.3 -15.3 61.7 17.7 -5.0 211 47 B A G < S+ 0 0 67 -3,-2.1 2,-0.9 -4,-0.1 -1,-0.3 0.752 78.0 79.1 -66.9 -20.9 58.4 16.7 -6.6 212 48 B N < + 0 0 23 -3,-1.9 3,-0.3 -4,-0.2 4,-0.2 -0.787 62.8 173.1 -86.3 105.3 59.4 13.2 -5.7 213 49 B T > + 0 0 15 -2,-0.9 4,-2.4 1,-0.2 5,-0.2 0.338 44.4 100.8-102.6 6.0 58.5 13.1 -2.0 214 50 B A H > S+ 0 0 5 1,-0.2 4,-2.2 82,-0.2 -1,-0.2 0.934 85.9 45.2 -61.1 -46.4 59.1 9.5 -1.1 215 51 B A H > S+ 0 0 0 32,-0.5 4,-2.6 -3,-0.3 31,-0.4 0.828 112.0 51.8 -69.5 -32.6 62.5 10.0 0.6 216 52 B V H > S+ 0 0 0 31,-0.4 4,-2.3 -4,-0.2 -1,-0.2 0.947 111.2 47.7 -64.6 -47.5 61.4 13.1 2.5 217 53 B R H X S+ 0 0 5 -4,-2.4 4,-2.0 2,-0.2 -40,-0.3 0.900 115.4 45.3 -58.1 -43.9 58.3 11.2 3.9 218 54 B M H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.887 109.0 55.5 -70.7 -41.8 60.6 8.3 4.9 219 55 B S H X S+ 0 0 0 -4,-2.6 4,-2.5 27,-0.3 -2,-0.2 0.918 109.4 48.0 -51.3 -47.0 63.2 10.6 6.4 220 56 B L H X S+ 0 0 2 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.929 110.3 51.0 -64.2 -43.6 60.5 12.1 8.6 221 57 B A H < S+ 0 0 0 -4,-2.0 4,-0.5 1,-0.2 -1,-0.2 0.903 111.7 47.9 -56.5 -46.6 59.3 8.6 9.6 222 58 B L H ><>S+ 0 0 0 -4,-2.5 5,-3.1 1,-0.2 3,-0.9 0.888 109.8 52.4 -63.1 -44.0 62.8 7.6 10.5 223 59 B L H ><5S+ 0 0 11 -4,-2.5 3,-1.6 1,-0.2 -2,-0.2 0.926 107.9 51.6 -57.9 -43.8 63.4 10.7 12.5 224 60 B K T 3<5S+ 0 0 28 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.554 110.3 48.5 -74.5 -8.5 60.2 10.1 14.5 225 61 B T T < 5S- 0 0 18 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.089 121.9-107.1-114.2 19.2 61.3 6.6 15.4 226 62 B G T < 5 + 0 0 70 -3,-1.6 2,-0.4 1,-0.2 -3,-0.2 0.708 67.2 149.4 66.4 27.3 64.7 7.8 16.4 227 63 B I < - 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0 0 3 -31,-0.4 -27,-0.3 -2,-0.3 -28,-0.1 -0.910 16.4-175.1-106.7 107.6 67.3 13.2 2.6 247 83 B P + 0 0 19 0, 0.0 2,-0.5 0, 0.0 -32,-0.5 0.659 61.6 83.3 -72.5 -16.7 65.2 14.1 -0.4 248 84 B G > - 0 0 24 -33,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.805 64.8-155.1 -98.8 125.9 66.8 11.5 -2.7 249 85 B A H > S+ 0 0 4 46,-0.6 4,-2.8 -2,-0.5 -1,-0.1 0.891 96.4 47.0 -65.6 -44.8 65.5 7.9 -2.5 250 86 B K H > S+ 0 0 82 45,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.927 113.7 49.4 -60.3 -47.8 68.7 6.3 -3.7 251 87 B L H > S+ 0 0 65 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.913 112.7 47.0 -59.9 -40.0 70.7 8.4 -1.3 252 88 B L H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.933 109.6 53.6 -68.8 -41.5 68.4 7.5 1.5 253 89 B A H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.866 107.0 53.0 -57.2 -38.9 68.6 3.8 0.6 254 90 B D H X S+ 0 0 38 -4,-2.3 4,-1.1 2,-0.2 -1,-0.2 0.882 106.0 52.4 -61.3 -43.0 72.4 4.1 0.7 255 91 B Q H X S+ 0 0 25 -4,-1.7 4,-0.5 1,-0.2 -2,-0.2 0.884 113.5 44.1 -61.5 -39.3 72.2 5.5 4.3 256 92 B L H >< S+ 0 0 3 -4,-2.0 3,-0.6 1,-0.2 7,-0.5 0.855 109.7 56.2 -70.8 -39.0 70.1 2.5 5.4 257 93 B H H 3< S+ 0 0 46 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.740 113.6 40.9 -63.4 -25.6 72.3 0.1 3.5 258 94 B R H 3< S+ 0 0 184 -4,-1.1 -1,-0.2 -3,-0.2 -2,-0.2 0.497 93.4 105.1-102.4 -9.7 75.3 1.3 5.4 259 95 B S S- 0 0 65 51,-0.1 4,-2.1 1,-0.1 5,-0.2 -0.976 79.5-116.1-158.3 152.2 63.4 -8.7 -11.3 271 107 B A H > S+ 0 0 33 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.873 107.4 51.4 -63.7 -44.7 59.8 -8.4 -10.2 272 108 B P H > S+ 0 0 87 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.891 114.1 44.6 -61.5 -40.4 58.8 -12.1 -9.6 273 109 B D H > S+ 0 0 69 2,-0.2 4,-3.7 -3,-0.2 5,-0.2 0.895 113.4 50.0 -69.2 -43.8 61.8 -12.8 -7.4 274 110 B A H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 5,-0.3 0.954 112.2 48.6 -55.1 -51.5 61.4 -9.5 -5.4 275 111 B E H X S+ 0 0 100 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.895 116.8 42.1 -57.3 -41.5 57.8 -10.4 -4.9 276 112 B K H < S+ 0 0 158 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.865 111.3 54.5 -75.1 -39.1 58.7 -13.9 -3.7 277 113 B G H < S+ 0 0 24 -4,-3.7 -2,-0.2 1,-0.2 -1,-0.2 0.793 112.9 42.9 -63.6 -29.8 61.7 -12.8 -1.6 278 114 B I H >< S+ 0 0 0 -4,-1.8 3,-2.9 -5,-0.2 -2,-0.2 0.860 85.8 152.9 -82.8 -39.5 59.5 -10.4 0.4 279 115 B G T 3< S- 0 0 27 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.1 -0.271 75.7 -18.4 57.2-115.4 56.8 -13.0 0.5 280 116 B N T 3 S+ 0 0 121 -2,-0.2 -1,-0.3 -4,-0.1 2,-0.1 0.054 111.6 109.2-113.3 22.8 54.7 -12.4 3.6 281 117 B K < - 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