==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 25-OCT-10 3PE1 . COMPND 2 MOLECULE: CASEIN KINASE II SUBUNIT ALPHA; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.BATTISTUTTA,E.PAPINUTTO,G.LOLLI,F.PIERRE,M.HADDACH,D.M.RYC . 327 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15771.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 218 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 40 12.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 1 0.3 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 . 28 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 15.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 26.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 2 0 0 0 0 2 0 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 0 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 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 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 3 A G 0 0 104 0, 0.0 2,-0.0 0, 0.0 260,-0.0 0.000 360.0 360.0 360.0-147.4 -0.4 -59.8 29.8 2 4 A P - 0 0 77 0, 0.0 258,-0.2 0, 0.0 259,-0.1 -0.318 360.0-110.8 -67.7 145.7 -0.6 -57.0 27.2 3 5 A V - 0 0 53 256,-2.2 255,-0.0 1,-0.1 258,-0.0 -0.613 40.0-113.9 -74.8 134.0 -2.2 -57.7 23.8 4 6 A P - 0 0 82 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.232 30.5-157.7 -69.7 159.6 0.4 -57.7 21.0 5 7 A S - 0 0 3 201,-0.1 178,-0.6 202,-0.1 2,-0.3 -0.972 7.4-163.9-139.0 150.2 0.5 -55.1 18.3 6 8 A R - 0 0 114 -2,-0.3 202,-0.1 176,-0.1 2,-0.1 -0.979 32.7-103.7-130.0 146.6 1.9 -54.9 14.7 7 9 A A - 0 0 3 -2,-0.3 4,-0.1 200,-0.1 301,-0.1 -0.446 25.9-140.0 -59.5 140.0 2.6 -51.9 12.4 8 10 A R S S+ 0 0 141 -2,-0.1 2,-0.3 2,-0.1 -1,-0.1 0.566 84.6 36.1 -82.8 -9.3 -0.1 -51.8 9.8 9 11 A V S S+ 0 0 52 1,-0.1 200,-0.2 2,-0.1 -2,-0.1 -0.948 118.6 14.1-137.8 160.4 2.5 -50.9 7.1 10 12 A Y S > S+ 0 0 67 -2,-0.3 3,-0.8 1,-0.1 4,-0.3 0.822 76.3 153.9 46.9 36.9 6.1 -51.9 6.4 11 13 A T T 3 + 0 0 33 1,-0.2 3,-0.2 -4,-0.1 -4,-0.1 0.892 69.5 26.3 -64.8 -41.8 5.6 -54.7 8.8 12 14 A D T 3> S+ 0 0 80 1,-0.2 4,-1.2 2,-0.1 -1,-0.2 -0.010 79.8 119.0-116.3 27.2 8.2 -57.1 7.4 13 15 A V T <4 S+ 0 0 33 -3,-0.8 3,-0.3 1,-0.2 4,-0.2 0.918 83.7 41.3 -57.7 -44.7 10.6 -54.8 5.7 14 16 A N T >4 S+ 0 0 1 166,-0.4 3,-0.8 -4,-0.3 -1,-0.2 0.812 106.0 61.8 -77.1 -31.0 13.5 -55.9 7.9 15 17 A T T 34 S+ 0 0 73 1,-0.2 -1,-0.2 -4,-0.1 -2,-0.2 0.812 110.9 41.6 -63.5 -28.3 12.7 -59.6 7.9 16 18 A H T 3< S+ 0 0 157 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.352 98.3 90.7-103.8 2.9 13.2 -59.6 4.2 17 19 A R S < S- 0 0 95 -3,-0.8 5,-0.1 -4,-0.2 2,-0.0 -0.612 94.4 -88.8 -85.6 156.9 16.3 -57.4 4.2 18 20 A P >> - 0 0 73 0, 0.0 3,-1.9 0, 0.0 4,-0.6 -0.393 38.6-113.7 -59.5 146.7 19.7 -59.1 4.4 19 21 A R H >> S+ 0 0 157 1,-0.3 4,-2.2 2,-0.2 3,-0.6 0.830 115.4 66.6 -51.9 -36.2 20.8 -59.5 8.0 20 22 A E H 34 S+ 0 0 135 1,-0.2 -1,-0.3 2,-0.2 6,-0.1 0.813 92.2 63.9 -54.5 -31.4 23.6 -57.0 7.4 21 23 A Y H <4 S+ 0 0 16 -3,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.900 119.0 17.0 -63.6 -44.7 21.0 -54.3 7.0 22 24 A W H << S+ 0 0 59 -4,-0.6 2,-1.9 -3,-0.6 3,-0.2 0.541 99.6 92.3-109.6 -9.7 19.5 -54.3 10.5 23 25 A D >< + 0 0 22 -4,-2.2 3,-1.4 1,-0.2 4,-0.3 -0.512 47.2 165.1 -86.3 72.4 22.2 -56.2 12.5 24 26 A Y G > + 0 0 17 -2,-1.9 3,-1.3 1,-0.3 -1,-0.2 0.742 63.4 69.8 -65.6 -25.0 24.0 -53.0 13.5 25 27 A E G 3 S+ 0 0 114 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.794 101.0 47.5 -63.1 -27.2 26.0 -54.7 16.2 26 28 A S G < S+ 0 0 71 -3,-1.4 -1,-0.3 -6,-0.1 -2,-0.2 0.445 85.9 124.0 -92.7 -0.7 28.0 -56.5 13.5 27 29 A H < - 0 0 27 -3,-1.3 2,-0.6 -4,-0.3 50,-0.1 -0.351 53.8-145.6 -63.5 135.5 28.6 -53.3 11.5 28 30 A V - 0 0 122 -2,-0.1 2,-0.2 49,-0.0 -1,-0.1 -0.917 19.2-130.1-105.7 116.5 32.2 -52.5 10.8 29 31 A V - 0 0 20 -2,-0.6 2,-0.6 1,-0.1 48,-0.0 -0.416 8.1-143.5 -70.9 132.9 32.8 -48.7 10.7 30 32 A E - 0 0 158 -2,-0.2 2,-0.4 69,-0.0 68,-0.2 -0.883 23.0-147.4 -92.4 119.4 34.6 -47.2 7.8 31 33 A W - 0 0 128 -2,-0.6 68,-0.2 66,-0.1 2,-0.1 -0.737 9.5-158.5 -96.6 134.7 36.8 -44.4 9.2 32 34 A G - 0 0 31 66,-3.1 2,-0.7 -2,-0.4 68,-0.4 -0.143 40.8 -73.3 -90.1-168.0 37.7 -41.2 7.3 33 35 A N > - 0 0 84 1,-0.1 3,-2.1 66,-0.1 4,-0.2 -0.818 32.7-157.8 -96.6 111.2 40.6 -38.8 7.9 34 36 A Q G > S+ 0 0 81 -2,-0.7 3,-1.5 1,-0.3 -1,-0.1 0.777 89.2 67.7 -57.5 -26.8 40.1 -36.7 11.0 35 37 A D G 3 S+ 0 0 92 1,-0.3 -1,-0.3 -3,-0.1 22,-0.1 0.627 82.9 74.8 -72.4 -11.5 42.5 -34.1 9.7 36 38 A D G < S+ 0 0 34 -3,-2.1 21,-2.9 20,-0.1 2,-0.5 0.684 91.1 66.2 -70.4 -17.4 40.0 -33.2 7.0 37 39 A Y E < -A 56 0A 28 -3,-1.5 2,-0.5 -4,-0.2 19,-0.2 -0.919 58.7-170.5-120.9 127.1 37.8 -31.4 9.5 38 40 A Q E -A 55 0A 109 17,-2.3 17,-2.2 -2,-0.5 2,-0.1 -0.965 25.8-127.8-114.2 123.7 38.5 -28.2 11.5 39 41 A L E +A 54 0A 84 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.440 27.8 176.0 -70.6 142.3 36.1 -27.3 14.3 40 42 A V E - 0 0 79 13,-3.1 2,-0.3 1,-0.4 14,-0.2 0.768 59.1 -9.1-115.8 -49.1 34.8 -23.7 14.1 41 43 A R E -A 53 0A 157 12,-1.7 12,-3.0 0, 0.0 2,-0.4 -0.982 63.7-111.4-157.1 145.8 32.3 -23.2 16.8 42 44 A K E -A 52 0A 90 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.634 25.0-175.7 -77.7 130.4 30.3 -25.2 19.4 43 45 A L E - 0 0 97 8,-3.2 2,-0.3 1,-0.4 9,-0.2 0.795 53.9 -72.3 -96.1 -36.8 26.6 -25.4 18.6 44 46 A G E -A 51 0A 32 7,-1.6 7,-2.9 2,-0.0 -1,-0.4 -0.976 41.0-112.6 171.1-173.5 25.5 -27.3 21.7 45 47 A R E -A 50 0A 167 -2,-0.3 5,-0.2 5,-0.3 2,-0.2 -0.995 13.2-160.9-148.5 154.5 25.4 -30.6 23.4 46 48 A G - 0 0 39 3,-2.5 3,-0.1 -2,-0.3 23,-0.0 -0.431 50.2 -82.5-111.5-169.0 23.0 -33.3 24.5 47 49 A K S S+ 0 0 154 1,-0.2 3,-0.1 -2,-0.2 -2,-0.0 0.763 130.3 32.3 -65.0 -22.5 23.2 -36.1 27.0 48 50 A Y S S+ 0 0 51 1,-0.1 21,-3.3 20,-0.0 2,-0.3 0.512 122.2 9.7-117.0 -11.1 25.1 -38.1 24.4 49 51 A S E - B 0 68A 9 19,-0.3 -3,-2.5 -3,-0.1 2,-0.4 -0.982 53.3-124.5-162.4 166.6 27.1 -35.8 22.3 50 52 A E E -AB 45 67A 48 17,-2.0 17,-2.9 -2,-0.3 2,-0.4 -0.987 27.5-150.6-120.9 139.9 28.6 -32.3 21.5 51 53 A V E -AB 44 66A 38 -7,-2.9 -8,-3.2 -2,-0.4 -7,-1.6 -0.924 14.4-177.4-118.1 135.3 27.9 -30.7 18.2 52 54 A F E -AB 42 65A 28 13,-2.7 13,-3.0 -2,-0.4 2,-0.3 -0.958 29.3-125.4-127.7 142.9 30.2 -28.2 16.4 53 55 A E E +AB 41 64A 36 -12,-3.0 -13,-3.1 -2,-0.4 -12,-1.7 -0.714 47.6 168.0 -74.0 139.9 30.0 -26.2 13.2 54 56 A A E -AB 39 63A 1 9,-2.9 9,-2.4 -2,-0.3 2,-0.4 -0.858 32.2-117.5-144.8 179.0 33.2 -27.1 11.3 55 57 A I E -AB 38 62A 49 -17,-2.2 -17,-2.3 -2,-0.3 2,-0.9 -0.992 14.3-137.4-129.7 133.1 34.9 -26.8 7.9 56 58 A N E >>> -AB 37 61A 16 5,-3.1 4,-1.6 -2,-0.4 3,-1.4 -0.806 17.2-160.6 -84.8 108.4 35.9 -29.6 5.5 57 59 A I T 345S+ 0 0 63 -21,-2.9 -1,-0.1 -2,-0.9 -20,-0.1 0.484 83.4 67.5 -76.5 -0.4 39.4 -28.4 4.5 58 60 A T T 345S+ 0 0 91 -22,-0.4 -1,-0.3 3,-0.1 -21,-0.1 0.656 125.3 9.2 -87.6 -17.2 39.4 -30.6 1.3 59 61 A N T <45S- 0 0 80 -3,-1.4 -2,-0.2 2,-0.2 3,-0.1 0.305 96.0-122.0-139.1 3.4 36.6 -28.5 -0.2 60 62 A N T <5 + 0 0 119 -4,-1.6 2,-0.3 1,-0.2 -3,-0.2 0.761 63.4 148.2 50.8 30.7 36.3 -25.6 2.2 61 63 A E E < -B 56 0A 115 -5,-0.9 -5,-3.1 1,-0.0 -1,-0.2 -0.721 52.9-111.8 -94.6 142.3 32.7 -26.5 2.7 62 64 A K E +B 55 0A 106 -2,-0.3 51,-0.7 -7,-0.2 2,-0.3 -0.495 44.9 167.8 -67.7 135.3 30.8 -26.0 6.0 63 65 A V E -BC 54 112A 9 -9,-2.4 -9,-2.9 -2,-0.2 2,-0.4 -0.864 31.0-120.6-137.1 175.6 29.9 -29.2 7.8 64 66 A V E -BC 53 111A 22 47,-2.4 47,-3.2 -2,-0.3 2,-0.5 -0.973 19.4-156.9-121.9 136.9 28.7 -30.2 11.2 65 67 A V E -BC 52 110A 6 -13,-3.0 -13,-2.7 -2,-0.4 2,-0.7 -0.961 3.4-165.7-119.0 126.1 30.6 -32.5 13.6 66 68 A K E -BC 51 109A 11 43,-3.0 43,-2.6 -2,-0.5 2,-0.7 -0.922 8.0-158.4-112.4 108.1 28.9 -34.5 16.3 67 69 A I E -BC 50 108A 18 -17,-2.9 -17,-2.0 -2,-0.7 2,-0.4 -0.788 18.7-133.2 -90.7 115.0 31.3 -35.9 18.8 68 70 A L E -B 49 0A 10 39,-2.5 -19,-0.3 -2,-0.7 -20,-0.0 -0.539 16.2-126.0 -76.4 123.8 29.7 -38.8 20.6 69 71 A K - 0 0 62 -21,-3.3 2,-3.3 -2,-0.4 -1,-0.1 -0.346 34.2 -99.7 -62.1 147.3 30.1 -38.8 24.3 70 72 A P S S+ 0 0 106 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.300 85.7 120.6 -66.7 60.9 31.6 -42.1 25.8 71 73 A V - 0 0 67 -2,-3.3 4,-0.1 -23,-0.3 5,-0.1 -0.994 68.1 -3.2-136.6 131.4 28.1 -43.3 26.7 72 74 A K > - 0 0 116 -2,-0.4 3,-1.4 2,-0.1 4,-0.5 0.984 62.1-158.5 55.9 72.4 26.1 -46.4 25.7 73 75 A K T >> S+ 0 0 180 1,-0.3 3,-2.4 2,-0.2 4,-0.6 0.865 84.8 64.9 -44.9 -51.5 28.5 -48.0 23.2 74 76 A K H 3> S+ 0 0 105 1,-0.3 4,-1.2 2,-0.2 -1,-0.3 0.808 93.9 60.8 -41.2 -44.0 25.7 -50.0 21.6 75 77 A K H <> S+ 0 0 29 -3,-1.4 4,-2.4 1,-0.2 -1,-0.3 0.727 91.1 70.1 -63.2 -24.7 24.0 -46.8 20.3 76 78 A I H <> S+ 0 0 39 -3,-2.4 4,-2.4 -4,-0.5 -1,-0.2 0.972 103.4 37.5 -59.8 -59.2 27.0 -45.8 18.3 77 79 A K H X S+ 0 0 72 -4,-0.6 4,-2.9 -3,-0.2 5,-0.2 0.819 113.7 59.5 -64.3 -30.7 26.8 -48.4 15.6 78 80 A R H X S+ 0 0 24 -4,-1.2 4,-2.3 2,-0.2 -1,-0.2 0.954 109.2 41.5 -63.6 -49.3 23.0 -48.2 15.6 79 81 A E H X S+ 0 0 10 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.928 116.5 50.0 -63.4 -45.0 23.0 -44.5 14.7 80 82 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.941 111.9 46.6 -58.3 -48.3 25.8 -45.0 12.2 81 83 A K H X S+ 0 0 25 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.908 112.8 49.6 -64.0 -41.7 24.0 -48.0 10.4 82 84 A I H X S+ 0 0 0 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.937 111.2 49.2 -63.6 -45.5 20.7 -46.2 10.3 83 85 A L H X S+ 0 0 1 -4,-2.6 4,-0.9 1,-0.2 12,-0.3 0.908 113.4 46.4 -59.7 -42.5 22.3 -43.1 8.8 84 86 A E H < S+ 0 0 44 -4,-2.5 3,-0.5 1,-0.2 -2,-0.2 0.909 111.7 51.7 -68.1 -38.6 24.1 -45.2 6.2 85 87 A N H < S+ 0 0 22 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.849 116.7 39.6 -62.5 -35.6 20.9 -47.1 5.4 86 88 A L H >< S+ 0 0 0 -4,-2.1 3,-2.2 -5,-0.2 -1,-0.2 0.500 83.3 131.7 -94.7 -5.5 18.9 -43.9 4.9 87 89 A R T 3< S+ 0 0 105 -4,-0.9 7,-0.1 -3,-0.5 6,-0.1 -0.199 74.4 17.9 -56.8 132.9 21.6 -41.8 3.1 88 90 A G T 3 S+ 0 0 70 1,-0.3 -1,-0.3 4,-0.3 3,-0.1 0.214 93.0 132.8 92.5 -13.8 20.3 -40.1 -0.0 89 91 A G S X S- 0 0 7 -3,-2.2 3,-1.8 1,-0.2 -1,-0.3 -0.294 72.4 -73.1 -69.8 156.3 16.6 -40.5 1.0 90 92 A P T 3 S- 0 0 58 0, 0.0 54,-0.2 0, 0.0 -1,-0.2 -0.284 111.1 -12.3 -58.5 121.9 14.3 -37.5 0.8 91 93 A N T 3 S+ 0 0 19 1,-0.2 80,-3.0 -3,-0.1 2,-0.5 0.643 95.2 139.3 62.6 20.1 15.0 -34.9 3.5 92 94 A I B < -e 171 0B 3 -3,-1.8 -4,-0.3 78,-0.2 -1,-0.2 -0.825 62.1-109.7 -91.8 128.0 17.3 -37.2 5.5 93 95 A I - 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0 0 91 -5,-1.5 -1,-0.2 -6,-0.3 -2,-0.1 -0.803 53.0-142.2-143.6 98.5 1.1 -22.8 21.2 228 230 A E S S+ 0 0 73 -2,-0.3 2,-0.1 1,-0.2 -9,-0.1 -0.933 88.0 19.9-117.7 117.5 4.6 -24.5 21.5 229 231 A P S S- 0 0 8 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.578 79.0-161.7 -84.0 164.9 4.5 -27.0 22.9 230 232 A F S S+ 0 0 10 -12,-0.3 2,-0.8 1,-0.2 -2,-0.1 0.957 85.8 40.9 -74.1 -51.1 0.9 -28.0 22.6 231 233 A F S S- 0 0 3 -37,-0.3 2,-1.0 -13,-0.0 -1,-0.2 -0.873 79.1-171.1 -99.5 104.5 0.7 -30.6 25.4 232 234 A H + 0 0 81 -2,-0.8 2,-0.1 -3,-0.2 -38,-0.0 -0.587 9.8 174.7-107.6 71.4 2.8 -28.9 28.1 233 235 A G - 0 0 1 -2,-1.0 6,-0.1 1,-0.1 3,-0.1 -0.398 32.4-145.2 -79.9 153.3 3.3 -31.4 30.9 234 236 A H S S- 0 0 121 1,-0.1 2,-0.3 -2,-0.1 -1,-0.1 0.685 85.2 -5.6 -90.2 -19.6 5.4 -30.9 33.9 235 237 A D S > S- 0 0 53 -42,-0.1 4,-2.0 0, 0.0 -1,-0.1 -0.895 90.3 -81.0-155.5-175.4 6.5 -34.5 34.0 236 238 A N H > S+ 0 0 71 -2,-0.3 4,-0.9 2,-0.2 -3,-0.0 0.763 127.2 47.2 -69.1 -22.9 5.7 -37.8 32.2 237 239 A Y H >> S+ 0 0 76 2,-0.2 4,-1.7 1,-0.1 3,-0.7 0.946 112.6 45.9 -81.9 -52.4 2.6 -38.3 34.3 238 240 A D H 3> S+ 0 0 21 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.817 104.8 66.9 -56.3 -30.2 1.2 -34.8 33.9 239 241 A Q H 3X S+ 0 0 0 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.933 102.7 43.9 -56.8 -45.5 2.0 -35.2 30.2 240 242 A L H X S+ 0 0 0 -4,-1.7 4,-2.9 1,-0.2 3,-1.5 0.920 109.6 52.7 -66.9 -42.7 -3.4 -35.1 26.7 244 246 A A H 3X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.3 -1,-0.2 0.776 98.3 64.3 -67.7 -27.0 -6.5 -36.6 28.4 245 247 A K H 3< S+ 0 0 100 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.696 116.4 30.8 -66.6 -16.2 -7.8 -33.1 29.0 246 248 A V H <4 S+ 0 0 14 -3,-1.5 31,-3.0 -4,-0.4 -2,-0.2 0.826 129.0 34.0-105.5 -50.9 -8.0 -32.7 25.2 247 249 A L H < S- 0 0 1 -4,-2.9 4,-0.3 29,-0.2 29,-0.2 0.616 111.2-121.5 -83.0 -14.2 -8.7 -36.3 23.9 248 250 A G X - 0 0 2 -4,-1.5 4,-0.7 -5,-0.4 27,-0.2 0.152 10.1-100.6 89.7 155.5 -10.8 -37.2 26.9 249 251 A T H > S+ 0 0 8 25,-2.4 4,-2.7 2,-0.2 5,-0.2 0.791 110.9 63.9 -83.6 -29.5 -10.5 -40.0 29.5 250 252 A E H > S+ 0 0 157 24,-0.7 4,-2.2 1,-0.2 -1,-0.2 0.927 105.7 45.6 -64.5 -38.9 -13.0 -42.4 28.1 251 253 A D H > S+ 0 0 60 -4,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.802 109.8 56.3 -73.8 -24.9 -11.0 -42.9 24.9 252 254 A L H X S+ 0 0 0 -4,-0.7 4,-2.5 2,-0.2 5,-0.3 0.945 109.4 45.3 -66.5 -47.8 -7.9 -43.3 27.0 253 255 A Y H X S+ 0 0 98 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.889 110.3 54.4 -62.0 -37.2 -9.5 -46.1 28.9 254 256 A D H X S+ 0 0 96 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.907 109.6 49.5 -60.3 -39.8 -10.7 -47.6 25.6 255 257 A Y H X S+ 0 0 6 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.958 113.7 41.9 -63.7 -54.4 -7.1 -47.6 24.4 256 258 A I H <>S+ 0 0 5 -4,-2.5 5,-3.2 1,-0.2 -1,-0.2 0.869 114.4 54.0 -66.1 -33.2 -5.6 -49.2 27.5 257 259 A D H ><5S+ 0 0 97 -4,-2.6 3,-1.1 -5,-0.3 -1,-0.2 0.892 103.2 56.3 -65.0 -40.2 -8.5 -51.7 27.6 258 260 A K H 3<5S+ 0 0 93 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.877 116.2 35.9 -58.6 -38.5 -7.9 -52.7 24.0 259 261 A Y T 3<5S- 0 0 1 -4,-1.4 -256,-2.2 -5,-0.1 -1,-0.3 0.289 111.2-119.4-100.3 10.7 -4.3 -53.7 24.7 260 262 A N T < 5 + 0 0 108 -3,-1.1 2,-0.3 -258,-0.2 -3,-0.2 0.899 61.3 154.6 49.9 47.2 -5.1 -55.0 28.2 261 263 A I < - 0 0 20 -5,-3.2 2,-0.4 -6,-0.1 -1,-0.2 -0.812 35.8-143.7-102.3 142.8 -2.8 -52.3 29.7 262 264 A E - 0 0 177 -2,-0.3 2,-0.1 -60,-0.1 -5,-0.0 -0.894 18.2-122.3-105.6 136.8 -3.1 -51.0 33.2 263 265 A L - 0 0 21 -2,-0.4 -61,-0.1 1,-0.1 5,-0.1 -0.431 39.9 -93.0 -66.5 148.5 -2.4 -47.3 34.1 264 266 A D > - 0 0 55 1,-0.2 3,-2.2 -2,-0.1 4,-0.2 -0.454 38.5-125.4 -52.2 130.4 0.3 -46.7 36.7 265 267 A P G > S+ 0 0 90 0, 0.0 3,-1.9 0, 0.0 4,-0.3 0.672 103.5 81.4 -63.3 -10.7 -1.9 -46.5 39.8 266 268 A R G > S+ 0 0 137 1,-0.3 3,-0.5 2,-0.1 -2,-0.1 0.664 80.6 66.7 -68.2 -12.1 -0.3 -43.1 40.5 267 269 A F G X> S+ 0 0 5 -3,-2.2 4,-2.5 1,-0.2 3,-1.6 0.611 75.5 90.6 -78.5 -13.7 -2.8 -41.7 38.0 268 270 A N G <4 S+ 0 0 122 -3,-1.9 4,-0.3 1,-0.3 -1,-0.2 0.850 96.2 31.6 -49.7 -40.7 -5.6 -42.6 40.4 269 271 A D G <4 S+ 0 0 157 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.153 126.7 38.9-111.6 18.2 -5.5 -39.1 42.0 270 272 A I T <4 S+ 0 0 81 -3,-1.6 -2,-0.2 2,-0.1 -3,-0.1 0.532 97.6 69.6-132.9 -21.5 -4.5 -37.0 39.1 271 273 A L < + 0 0 2 -4,-2.5 -3,-0.1 1,-0.1 -2,-0.1 0.912 66.8 171.8 -73.6 -45.5 -6.2 -38.2 36.0 272 274 A G - 0 0 48 -5,-0.4 2,-0.4 -4,-0.3 -1,-0.1 -0.174 44.2 -62.8 70.4-166.1 -9.8 -37.2 36.7 273 275 A R + 0 0 236 -24,-0.0 2,-0.4 -25,-0.0 -1,-0.1 -0.995 56.3 175.8-121.6 128.7 -12.7 -37.4 34.1 274 276 A H - 0 0 51 -2,-0.4 -25,-2.4 -30,-0.1 -24,-0.7 -0.997 24.5-131.8-138.1 135.9 -12.5 -35.3 31.0 275 277 A S - 0 0 78 -2,-0.4 -27,-0.3 -27,-0.2 2,-0.3 -0.403 37.7-100.0 -72.7 155.7 -14.7 -35.1 27.9 276 278 A R - 0 0 75 -29,-0.2 2,-0.3 -28,-0.1 -29,-0.2 -0.637 43.7-137.5 -72.9 137.9 -13.1 -35.1 24.4 277 279 A K - 0 0 38 -31,-3.0 2,-0.3 -2,-0.3 -31,-0.0 -0.670 8.6-118.1 -97.8 152.4 -12.8 -31.6 23.1 278 280 A R > - 0 0 206 -2,-0.3 3,-2.0 1,-0.1 4,-0.2 -0.717 26.4-124.3 -84.1 142.0 -13.5 -30.3 19.6 279 281 A W G > S+ 0 0 18 -2,-0.3 3,-2.2 1,-0.3 4,-0.2 0.768 104.6 74.6 -61.3 -26.0 -10.4 -28.8 18.0 280 282 A E G > S+ 0 0 122 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.722 77.9 78.6 -59.3 -20.2 -12.1 -25.5 17.4 281 283 A R G < S+ 0 0 169 -3,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.824 92.7 50.1 -55.3 -30.9 -11.7 -24.9 21.1 282 284 A F G < S+ 0 0 45 -3,-2.2 2,-0.3 -4,-0.2 -1,-0.3 0.425 88.8 101.9 -94.6 0.5 -8.1 -24.0 20.4 283 285 A V < + 0 0 45 -3,-1.6 2,-0.3 -4,-0.2 -58,-0.1 -0.676 43.0 155.7 -86.7 137.0 -8.8 -21.5 17.6 284 286 A H >> - 0 0 83 -2,-0.3 4,-1.8 -59,-0.0 3,-1.4 -0.905 57.5 -82.0-150.7 179.7 -8.7 -17.8 18.3 285 287 A S T 34 S+ 0 0 74 -2,-0.3 4,-0.3 1,-0.3 -2,-0.0 0.768 122.8 52.9 -62.0 -25.8 -8.1 -14.5 16.5 286 288 A E T 34 S+ 0 0 120 1,-0.2 -1,-0.3 2,-0.1 -3,-0.0 0.636 121.7 26.9 -87.4 -14.7 -4.3 -14.8 16.6 287 289 A N T X4 S+ 0 0 0 -3,-1.4 3,-2.4 2,-0.1 4,-0.4 0.462 89.3 100.4-119.0 -4.5 -4.1 -18.3 15.1 288 290 A Q G >< S+ 0 0 117 -4,-1.8 3,-1.1 1,-0.3 -3,-0.1 0.762 75.5 62.9 -60.5 -27.3 -7.3 -18.5 12.9 289 291 A H G 3 S+ 0 0 98 -4,-0.3 -1,-0.3 1,-0.2 -161,-0.2 0.640 103.3 50.9 -70.9 -12.3 -5.4 -17.7 9.7 290 292 A L G < S+ 0 0 1 -3,-2.4 2,-0.3 -66,-0.3 -1,-0.2 0.479 100.2 82.9 -99.4 -6.9 -3.4 -20.9 10.2 291 293 A V < + 0 0 27 -3,-1.1 3,-0.1 -4,-0.4 -163,-0.1 -0.776 46.2 155.5-108.2 143.5 -6.5 -23.0 10.7 292 294 A S > - 0 0 17 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.952 56.1-101.0-151.9 164.2 -8.9 -24.6 8.2 293 295 A P H > S+ 0 0 102 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.902 124.6 53.8 -59.8 -34.8 -11.3 -27.6 8.3 294 296 A E H > S+ 0 0 80 1,-0.2 4,-2.4 2,-0.2 27,-0.3 0.919 107.5 49.9 -64.5 -42.1 -8.6 -29.5 6.4 295 297 A A H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.929 112.1 47.2 -61.2 -45.9 -6.0 -28.7 9.1 296 298 A L H X S+ 0 0 15 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.882 112.9 47.9 -67.4 -37.7 -8.2 -29.7 11.9 297 299 A D H X S+ 0 0 60 -4,-2.3 4,-1.4 -5,-0.2 -1,-0.2 0.915 113.1 48.5 -69.0 -41.4 -9.3 -33.0 10.3 298 300 A F H >X S+ 0 0 0 -4,-2.4 4,-0.9 -5,-0.2 3,-0.5 0.948 113.7 47.0 -60.9 -48.2 -5.7 -33.9 9.5 299 301 A L H >X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 3,-1.2 0.929 109.1 54.7 -57.6 -46.4 -4.6 -33.1 13.0 300 302 A D H 3< S+ 0 0 43 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.790 107.4 50.9 -57.2 -31.8 -7.5 -35.1 14.4 301 303 A K H << S+ 0 0 80 -4,-1.4 10,-1.8 -3,-0.5 -1,-0.3 0.582 111.5 46.7 -89.3 -11.7 -6.3 -38.1 12.4 302 304 A L H << S+ 0 0 0 -3,-1.2 2,-1.8 -4,-0.9 -2,-0.2 0.829 102.8 64.7 -87.7 -44.8 -2.8 -37.9 13.7 303 305 A L < + 0 0 0 -4,-2.6 2,-0.4 -5,-0.2 -1,-0.2 -0.528 68.3 137.1 -88.7 74.8 -3.6 -37.4 17.4 304 306 A R - 0 0 65 -2,-1.8 6,-0.1 -3,-0.2 5,-0.0 -0.953 53.7-138.9-112.1 139.3 -5.3 -40.7 18.2 305 307 A Y S S+ 0 0 6 -2,-0.4 2,-0.7 -58,-0.1 -106,-0.2 0.964 92.1 74.3 -54.1 -54.0 -4.5 -42.6 21.5 306 308 A D S >> S- 0 0 20 1,-0.2 3,-1.9 -3,-0.1 4,-0.7 -0.499 73.3-155.8 -68.0 108.2 -4.5 -45.9 19.6 307 309 A H G >4 S+ 0 0 2 -2,-0.7 3,-0.7 1,-0.3 -1,-0.2 0.835 93.3 61.0 -54.0 -30.3 -1.3 -46.0 17.6 308 310 A Q G 34 S+ 0 0 46 1,-0.2 -1,-0.3 -301,-0.1 -2,-0.1 0.723 101.1 53.6 -68.6 -21.1 -3.0 -48.4 15.2 309 311 A S G <4 S+ 0 0 68 -3,-1.9 -1,-0.2 2,-0.1 -2,-0.2 0.582 85.0 105.2 -91.4 -13.8 -5.6 -45.8 14.3 310 312 A R S << S- 0 0 3 -3,-0.7 -8,-0.2 -4,-0.7 -9,-0.1 -0.327 81.6 -97.0 -68.8 149.6 -3.2 -42.9 13.3 311 313 A L - 0 0 25 -10,-1.8 2,-0.1 -13,-0.2 -1,-0.1 -0.380 38.2-126.9 -54.9 139.8 -2.6 -41.9 9.7 312 314 A T > - 0 0 22 1,-0.1 4,-3.0 -3,-0.1 5,-0.2 -0.429 28.1-104.3 -78.1 167.1 0.5 -43.5 8.3 313 315 A A H > S+ 0 0 1 2,-0.2 4,-1.7 1,-0.2 -170,-0.2 0.922 124.0 47.4 -59.3 -42.5 3.0 -41.1 6.7 314 316 A R H > S+ 0 0 141 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.917 112.9 47.7 -66.2 -44.6 1.8 -42.2 3.2 315 317 A E H >4 S+ 0 0 86 1,-0.2 3,-1.1 2,-0.2 4,-0.4 0.911 108.5 56.4 -61.3 -41.7 -1.8 -41.8 4.1 316 318 A A H >< S+ 0 0 0 -4,-3.0 3,-1.7 1,-0.3 -1,-0.2 0.884 101.2 56.4 -56.3 -40.2 -1.0 -38.4 5.6 317 319 A M H 3< S+ 0 0 28 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.694 102.0 57.7 -68.5 -17.4 0.5 -37.3 2.3 318 320 A E T << S+ 0 0 131 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.515 82.8 120.0 -84.7 -8.3 -2.9 -38.2 0.6 319 321 A H S X S- 0 0 13 -3,-1.7 3,-2.1 -4,-0.4 4,-0.2 -0.281 73.4-124.4 -66.7 141.9 -4.8 -35.8 2.9 320 322 A P G > S+ 0 0 46 0, 0.0 3,-1.8 0, 0.0 4,-0.4 0.719 104.4 78.7 -54.6 -24.1 -6.8 -32.8 1.5 321 323 A Y G 3 S+ 0 0 0 -27,-0.3 3,-0.4 1,-0.3 4,-0.1 0.818 95.6 47.4 -51.2 -32.4 -4.7 -30.5 3.7 322 324 A F G X S+ 0 0 2 -3,-2.1 3,-0.8 -6,-0.2 -1,-0.3 0.428 81.6 96.5 -95.5 2.0 -1.9 -30.9 1.1 323 325 A Y T < S+ 0 0 168 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.1 0.854 85.0 50.6 -58.3 -35.3 -4.0 -30.2 -2.0 324 326 A T T 3 S+ 0 0 80 -3,-0.4 2,-0.3 -4,-0.4 -1,-0.2 0.698 86.7 100.8 -78.9 -18.7 -3.0 -26.5 -2.0 325 327 A V S < S- 0 0 5 -3,-0.8 2,-0.2 -4,-0.1 -195,-0.0 -0.519 81.3-118.5 -70.3 125.7 0.7 -27.3 -1.7 326 328 A V 0 0 113 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.1 -0.468 360.0 360.0 -67.2 127.4 2.4 -27.0 -5.1 327 329 A K 0 0 151 -2,-0.2 -1,-0.2 -4,-0.1 -3,-0.0 0.866 360.0 360.0 -97.5 360.0 3.9 -30.4 -6.1