==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 23-FEB-11 3QTS . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 282 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14536.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 64.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 21 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 27.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 3 1 0 1 0 0 2 0 1 0 0 0 1 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 1 0 1 2 1 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 . 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 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 93 0, 0.0 3,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-171.0 105.8 94.7 -48.3 2 2 A E + 0 0 158 1,-0.2 3,-0.0 22,-0.0 0, 0.0 0.840 360.0 7.7 -44.9 -49.5 107.7 95.6 -51.5 3 3 A N S S+ 0 0 83 21,-0.1 21,-1.2 20,-0.0 22,-0.4 0.345 124.8 58.3-121.5 8.2 105.1 94.4 -53.9 4 4 A F E -A 23 0A 15 -3,-0.2 2,-0.4 19,-0.2 19,-0.2 -0.921 57.4-147.7-137.4 161.8 102.1 93.4 -51.7 5 5 A Q E -A 22 0A 83 17,-1.3 17,-1.4 -2,-0.3 2,-0.8 -0.905 25.2-134.5-132.0 101.2 99.7 94.9 -49.1 6 6 A K E +A 21 0A 95 -2,-0.4 15,-0.3 15,-0.2 3,-0.1 -0.385 24.2 179.0 -61.5 101.9 98.6 92.5 -46.4 7 7 A V E - 0 0 54 13,-1.4 2,-0.3 -2,-0.8 14,-0.2 0.946 63.8 -29.6 -67.9 -49.8 94.8 93.0 -46.1 8 8 A E E -A 20 0A 119 12,-2.0 12,-3.1 3,-0.0 2,-0.7 -0.989 58.0-100.8-162.8 165.3 94.4 90.3 -43.4 9 9 A K E -A 19 0A 131 -2,-0.3 10,-0.3 10,-0.3 3,-0.1 -0.831 30.3-173.5 -91.0 115.7 95.8 87.1 -42.0 10 10 A I E - 0 0 75 8,-2.0 2,-0.3 -2,-0.7 9,-0.2 0.581 52.3 -83.0 -89.5 -5.5 93.4 84.4 -43.3 11 11 A G E -A 18 0A 22 7,-1.2 7,-2.9 -3,-0.1 2,-0.6 -0.884 51.6 -45.7 143.7-174.8 95.0 81.7 -41.2 12 12 A E E -A 17 0A 119 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.876 50.1-165.7-100.0 122.6 97.7 79.1 -40.5 13 13 A G - 0 0 25 3,-3.1 3,-0.1 -2,-0.6 5,-0.0 -0.428 38.3 -93.4 -99.5 179.8 98.5 76.9 -43.4 14 14 A T S S+ 0 0 67 1,-0.2 3,-0.1 -2,-0.1 -1,-0.1 0.890 125.0 25.9 -59.4 -41.7 100.4 73.6 -43.5 15 15 A Y S S- 0 0 34 1,-0.2 21,-3.9 21,-0.1 2,-0.3 0.405 130.9 -45.9-105.5 1.1 103.7 75.4 -44.4 16 16 A G S S- 0 0 16 19,-0.2 -3,-3.1 -3,-0.1 -1,-0.2 -0.971 81.4 -31.3 160.8-174.6 103.1 78.8 -42.9 17 17 A V E -A 12 0A 30 -2,-0.3 17,-2.6 -5,-0.2 2,-0.5 -0.443 48.7-151.6 -71.4 145.6 100.9 81.8 -42.4 18 18 A V E -AB 11 33A 19 -7,-2.9 -8,-2.0 15,-0.2 -7,-1.2 -0.980 13.8-169.5-122.1 127.1 98.5 82.7 -45.3 19 19 A Y E -AB 9 32A 41 13,-3.0 13,-3.1 -2,-0.5 2,-0.6 -0.867 28.0-126.4-118.5 152.3 97.3 86.2 -45.8 20 20 A K E +AB 8 31A 56 -12,-3.1 -12,-2.0 -2,-0.3 -13,-1.4 -0.847 50.5 173.5 -89.1 124.8 94.7 87.9 -48.0 21 21 A A E -AB 6 30A 0 9,-2.5 9,-2.6 -2,-0.6 2,-0.4 -0.899 31.6-134.4-135.7 165.6 96.8 90.4 -49.8 22 22 A R E -AB 5 29A 89 -17,-1.4 -17,-1.3 -2,-0.3 2,-0.5 -0.984 20.6-129.5-125.4 126.1 96.7 93.0 -52.6 23 23 A N E > -A 4 0A 30 5,-2.5 4,-3.2 -2,-0.4 -19,-0.2 -0.599 15.8-147.8 -71.7 120.6 99.3 93.4 -55.3 24 24 A K T 4 S+ 0 0 122 -21,-1.2 -1,-0.2 -2,-0.5 -20,-0.1 0.902 93.9 48.5 -57.9 -42.9 100.2 97.1 -55.4 25 25 A L T 4 S+ 0 0 152 -22,-0.4 -1,-0.2 1,-0.2 -21,-0.1 0.962 128.1 20.3 -63.2 -53.8 100.8 97.1 -59.1 26 26 A T T 4 S- 0 0 87 2,-0.1 -2,-0.2 1,-0.0 -1,-0.2 0.685 90.1-134.1 -91.7 -20.7 97.6 95.3 -60.3 27 27 A G < + 0 0 39 -4,-3.2 2,-0.2 1,-0.3 -3,-0.1 0.521 55.7 144.8 78.1 4.0 95.4 95.9 -57.3 28 28 A E - 0 0 85 -5,-0.2 -5,-2.5 -6,-0.1 2,-0.4 -0.512 46.6-132.2 -77.7 141.1 94.3 92.2 -57.4 29 29 A V E +B 22 0A 52 -7,-0.2 46,-0.7 -2,-0.2 2,-0.3 -0.749 34.3 166.4 -94.7 143.8 93.7 90.4 -54.2 30 30 A V E -BC 21 74A 2 -9,-2.6 -9,-2.5 -2,-0.4 2,-0.7 -0.848 43.4-101.2-143.1 175.8 95.3 87.0 -53.7 31 31 A A E -BC 20 73A 11 42,-2.5 42,-2.8 -2,-0.3 2,-0.6 -0.951 38.9-162.6-105.7 114.0 96.0 84.4 -51.1 32 32 A L E -BC 19 72A 1 -13,-3.1 -13,-3.0 -2,-0.7 2,-0.6 -0.896 2.8-164.2-103.7 120.2 99.7 84.9 -50.2 33 33 A K E -BC 18 71A 27 38,-3.3 38,-2.6 -2,-0.6 2,-0.4 -0.913 7.5-151.0-112.2 120.3 101.3 81.9 -48.4 34 34 A K E - C 0 70A 78 -17,-2.6 2,-0.5 -2,-0.6 36,-0.2 -0.725 17.3-135.5 -85.7 131.8 104.6 82.3 -46.7 35 35 A I E C 0 69A 26 34,-3.1 34,-0.5 -2,-0.4 -19,-0.2 -0.798 360.0 360.0 -94.9 125.5 106.6 79.1 -46.6 36 36 A R 0 0 235 -21,-3.9 -1,-0.2 -2,-0.5 -20,-0.1 0.826 360.0 360.0 -90.4 360.0 108.2 78.2 -43.2 37 ! 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 38 45 A P > 0 0 134 0, 0.0 4,-1.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 143.0 115.7 73.6 -51.3 39 46 A S H > + 0 0 100 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.675 360.0 58.5 -87.0 -19.5 116.4 74.4 -55.0 40 47 A T H > S+ 0 0 91 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.851 102.7 53.0 -75.6 -35.7 114.5 71.3 -56.0 41 48 A A H > S+ 0 0 2 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.912 107.0 52.5 -64.6 -41.8 111.4 72.5 -54.3 42 49 A I H X S+ 0 0 37 -4,-1.0 4,-2.1 1,-0.2 -1,-0.2 0.916 111.9 45.9 -59.6 -44.3 111.6 75.8 -56.2 43 50 A R H X S+ 0 0 209 -4,-1.5 4,-1.5 2,-0.2 -2,-0.2 0.948 116.0 44.6 -64.4 -50.3 111.9 73.8 -59.5 44 51 A E H X S+ 0 0 53 -4,-2.8 4,-1.0 2,-0.2 3,-0.5 0.949 115.0 46.5 -58.7 -55.2 109.0 71.5 -58.6 45 52 A I H >X S+ 0 0 0 -4,-3.0 3,-1.1 1,-0.3 4,-0.7 0.907 107.4 58.3 -55.5 -45.2 106.7 74.1 -57.3 46 53 A S H >< S+ 0 0 41 -4,-2.1 3,-1.3 -5,-0.3 4,-0.3 0.875 99.4 58.6 -55.6 -36.1 107.4 76.3 -60.3 47 54 A L H >< S+ 0 0 127 -4,-1.5 3,-1.6 -3,-0.5 -1,-0.3 0.847 95.6 65.3 -62.1 -31.1 106.2 73.5 -62.5 48 55 A L H X< S+ 0 0 22 -3,-1.1 3,-1.6 -4,-1.0 11,-0.3 0.749 82.2 74.2 -63.7 -24.5 102.8 73.7 -60.7 49 56 A K T << S+ 0 0 55 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 0.747 89.5 63.5 -59.2 -22.4 102.2 77.2 -62.1 50 57 A E T < S+ 0 0 145 -3,-1.6 2,-0.7 -4,-0.3 -1,-0.3 0.034 77.0 103.9 -91.0 26.0 101.5 75.4 -65.3 51 58 A L < + 0 0 19 -3,-1.6 2,-0.5 8,-0.2 8,-0.3 -0.889 45.9 172.3-111.8 102.7 98.5 73.6 -63.9 52 59 A N + 0 0 129 -2,-0.7 5,-0.1 6,-0.1 -2,-0.0 -0.949 13.3 135.0-117.4 122.3 95.2 75.2 -65.2 53 60 A H > - 0 0 32 -2,-0.5 3,-2.0 3,-0.4 -2,-0.0 -0.952 58.6-116.1-159.5 143.8 91.8 73.7 -64.5 54 61 A P T 3 S+ 0 0 86 0, 0.0 80,-0.1 0, 0.0 4,-0.1 0.673 115.3 47.9 -55.7 -20.8 88.5 75.2 -63.4 55 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.6 78,-0.1 2,-0.4 0.170 96.7 81.1-111.4 19.7 88.6 73.1 -60.2 56 63 A I B < S-e 136 0B 12 -3,-2.0 -3,-0.4 79,-0.3 2,-0.3 -0.992 83.6-120.3-124.3 127.5 92.2 73.9 -59.2 57 64 A V - 0 0 6 79,-2.4 81,-0.2 -2,-0.4 2,-0.2 -0.495 41.6-114.0 -63.2 126.9 93.0 77.1 -57.3 58 65 A K - 0 0 100 -2,-0.3 16,-2.5 1,-0.1 2,-0.9 -0.455 14.3-142.2 -72.9 135.9 95.5 78.8 -59.6 59 66 A L E -D 73 0A 10 -8,-0.3 14,-0.3 -11,-0.3 -8,-0.2 -0.880 22.5-178.6 -94.9 105.7 99.1 79.3 -58.4 60 67 A L E - 0 0 37 12,-2.0 2,-0.3 -2,-0.9 13,-0.2 0.855 57.1 -1.1 -77.2 -38.9 99.9 82.7 -59.9 61 68 A D E -D 72 0A 81 11,-1.7 11,-2.7 2,-0.0 2,-0.5 -1.000 45.0-146.9-156.8 154.3 103.4 83.0 -58.7 62 69 A V E -D 71 0A 23 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.995 28.0-165.2-119.1 121.6 106.3 81.5 -56.8 63 70 A I E +D 70 0A 39 7,-2.9 7,-2.7 -2,-0.5 2,-0.6 -0.954 15.1 176.6-119.4 118.3 108.4 84.3 -55.2 64 71 A H E +D 69 0A 109 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.919 27.2 140.4-120.3 97.8 111.8 83.6 -53.9 65 72 A T E > +D 68 0A 69 3,-1.4 3,-2.4 -2,-0.6 -2,-0.1 -0.972 61.6 9.7-140.6 155.6 113.3 86.9 -52.7 66 73 A E T 3 S- 0 0 163 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.834 128.9 -66.2 44.1 34.0 115.4 88.1 -49.7 67 74 A N T 3 S+ 0 0 149 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.824 111.4 116.3 58.2 37.6 115.8 84.3 -49.2 68 75 A K E < - D 0 65A 97 -3,-2.4 -3,-1.4 2,-0.0 2,-0.5 -0.908 58.0-135.3-128.0 154.6 112.1 83.8 -48.3 69 76 A L E +CD 35 64A 22 -34,-0.5 -34,-3.1 -2,-0.3 2,-0.4 -0.969 23.7 175.0-120.1 124.6 109.6 81.7 -50.2 70 77 A Y E -CD 34 63A 32 -7,-2.7 -7,-2.9 -2,-0.5 2,-0.5 -0.969 16.8-153.7-125.4 141.3 106.0 83.0 -50.9 71 78 A L E -CD 33 62A 0 -38,-2.6 -38,-3.3 -2,-0.4 2,-0.6 -0.965 10.3-153.2-115.3 132.3 103.3 81.3 -53.0 72 79 A V E -CD 32 61A 6 -11,-2.7 -12,-2.0 -2,-0.5 -11,-1.7 -0.933 18.1-179.5-109.7 120.0 100.7 83.6 -54.6 73 80 A F E -CD 31 59A 8 -42,-2.8 -42,-2.5 -2,-0.6 -14,-0.2 -0.842 36.2 -97.3-119.5 153.9 97.4 82.0 -55.3 74 81 A E E -C 30 0A 50 -16,-2.5 2,-0.4 -2,-0.3 -44,-0.2 -0.427 49.4-114.7 -65.1 146.3 94.1 83.3 -56.8 75 82 A F - 0 0 53 -46,-0.7 2,-0.3 -54,-0.1 -1,-0.1 -0.703 29.9-161.8 -90.4 129.1 91.8 84.3 -54.0 76 83 A L - 0 0 13 -2,-0.4 53,-0.1 1,-0.1 3,-0.1 -0.777 24.7-117.2-109.8 158.7 88.5 82.4 -53.4 77 84 A H S S- 0 0 72 51,-0.5 2,-0.3 -2,-0.3 52,-0.2 0.806 81.1 -17.0 -61.7 -40.5 85.5 83.5 -51.5 78 85 A Q E -F 128 0B 30 50,-1.4 50,-2.9 204,-0.0 2,-0.3 -0.975 62.5-111.7-163.4 160.3 85.2 81.0 -48.7 79 86 A D E > -F 127 0B 19 -2,-0.3 4,-2.0 48,-0.2 3,-0.3 -0.722 29.1-117.8-100.9 156.2 86.5 77.5 -47.6 80 87 A L H > S+ 0 0 0 46,-3.1 4,-3.2 43,-0.9 5,-0.2 0.825 111.2 63.0 -61.3 -32.4 84.3 74.4 -47.4 81 88 A K H > S+ 0 0 89 42,-1.0 4,-2.1 45,-0.3 -1,-0.2 0.943 108.2 41.1 -57.9 -48.8 85.0 74.1 -43.7 82 89 A K H > S+ 0 0 122 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.893 114.2 53.2 -67.5 -38.4 83.4 77.4 -43.0 83 90 A F H X S+ 0 0 6 -4,-2.0 4,-1.7 2,-0.2 -2,-0.2 0.929 109.4 47.9 -62.9 -44.3 80.6 76.7 -45.4 84 91 A M H < S+ 0 0 19 -4,-3.2 -1,-0.2 2,-0.2 -2,-0.2 0.913 112.7 48.8 -63.0 -41.9 79.8 73.4 -43.7 85 92 A D H >< S+ 0 0 103 -4,-2.1 3,-1.2 -5,-0.2 4,-0.2 0.916 112.5 48.9 -62.4 -42.2 79.8 75.0 -40.3 86 93 A A H 3< S+ 0 0 74 -4,-2.7 3,-0.3 1,-0.2 -1,-0.2 0.775 114.8 45.1 -68.7 -25.5 77.5 77.7 -41.7 87 94 A S T 3X S+ 0 0 18 -4,-1.7 4,-3.3 -5,-0.2 3,-0.5 0.249 81.6 107.4-101.2 11.7 75.2 75.1 -43.2 88 95 A A T <4 S+ 0 0 47 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.1 0.761 70.6 58.4 -64.8 -27.6 75.2 72.9 -40.1 89 96 A L T 4 S+ 0 0 173 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.866 129.5 9.8 -72.6 -33.8 71.6 73.7 -39.0 90 97 A T T 4 S- 0 0 113 -3,-0.5 -2,-0.2 3,-0.0 -1,-0.1 0.557 104.8-124.2-120.5 -12.1 70.0 72.5 -42.2 91 98 A G < - 0 0 7 -4,-3.3 -3,-0.1 -7,-0.2 92,-0.1 0.234 36.9 -67.6 81.4 149.6 72.9 70.8 -44.1 92 99 A I - 0 0 11 90,-0.5 5,-0.1 1,-0.1 -8,-0.0 -0.558 65.5-101.0 -69.6 132.1 74.2 71.5 -47.5 93 100 A P >> - 0 0 79 0, 0.0 4,-2.3 0, 0.0 3,-0.8 -0.258 26.3-120.9 -57.6 142.5 71.5 70.6 -50.1 94 101 A L H 3> S+ 0 0 68 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.881 111.3 56.3 -52.3 -44.0 72.2 67.2 -51.7 95 102 A P H 3> S+ 0 0 69 0, 0.0 4,-2.1 0, 0.0 181,-0.4 0.883 111.3 44.8 -58.7 -33.9 72.2 68.7 -55.3 96 103 A L H <> S+ 0 0 4 -3,-0.8 4,-2.6 2,-0.2 -2,-0.2 0.866 111.1 52.0 -77.4 -35.6 75.0 71.1 -54.1 97 104 A I H X S+ 0 0 5 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.949 112.1 48.0 -61.9 -46.1 76.9 68.3 -52.3 98 105 A K H X S+ 0 0 14 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.903 111.1 49.9 -60.9 -43.4 76.7 66.3 -55.6 99 106 A S H X S+ 0 0 3 -4,-2.1 4,-2.6 -5,-0.2 -1,-0.2 0.931 112.5 47.4 -62.3 -45.6 77.9 69.2 -57.7 100 107 A Y H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.930 112.1 48.0 -62.0 -47.9 80.9 69.8 -55.3 101 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.941 112.3 51.2 -58.1 -45.7 81.9 66.2 -55.2 102 109 A F H X S+ 0 0 54 -4,-2.5 4,-1.8 -5,-0.2 -2,-0.2 0.939 112.8 44.5 -56.2 -49.8 81.6 66.0 -59.1 103 110 A Q H X S+ 0 0 13 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.902 111.7 52.3 -63.7 -40.8 83.8 69.1 -59.5 104 111 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.889 108.2 51.6 -64.2 -38.1 86.4 68.0 -57.0 105 112 A L H X S+ 0 0 0 -4,-2.4 4,-3.4 2,-0.2 -1,-0.2 0.862 107.7 53.3 -65.8 -35.7 86.7 64.7 -58.8 106 113 A Q H X S+ 0 0 64 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.917 109.9 47.7 -64.3 -41.2 87.3 66.6 -62.0 107 114 A G H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.907 114.3 46.1 -66.1 -42.4 90.0 68.5 -60.3 108 115 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.3 0.939 109.6 53.8 -65.9 -45.2 91.5 65.3 -59.0 109 116 A A H X S+ 0 0 24 -4,-3.4 4,-1.8 1,-0.2 -2,-0.2 0.897 111.7 47.3 -56.6 -38.5 91.2 63.5 -62.3 110 117 A F H X S+ 0 0 39 -4,-2.0 4,-1.0 2,-0.2 -2,-0.2 0.968 114.1 44.1 -66.3 -54.1 93.1 66.4 -63.9 111 118 A C H ><>S+ 0 0 0 -4,-2.5 5,-2.3 1,-0.2 3,-0.8 0.922 115.2 48.9 -55.8 -49.6 95.9 66.6 -61.3 112 119 A H H ><5S+ 0 0 28 -4,-2.9 3,-1.8 1,-0.3 -1,-0.2 0.847 105.5 56.5 -61.2 -36.7 96.4 62.8 -61.3 113 120 A S H 3<5S+ 0 0 84 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.747 109.3 49.3 -68.2 -20.6 96.5 62.6 -65.1 114 121 A H T <<5S- 0 0 105 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.206 121.7-111.2-100.7 14.5 99.4 65.1 -64.7 115 122 A R T < 5S+ 0 0 217 -3,-1.8 2,-0.5 1,-0.2 -3,-0.2 0.860 74.8 133.4 60.5 38.5 101.0 62.9 -62.1 116 123 A V < - 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0 0 17 -2,-0.3 -9,-0.1 1,-0.1 -10,-0.0 -0.284 28.8-143.3 -56.9 138.0 83.4 64.2 -39.5 188 202 A L S S+ 0 0 26 -11,-0.4 -1,-0.1 1,-0.2 -34,-0.1 0.952 90.4 15.8 -68.8 -49.7 83.5 60.6 -40.5 189 203 A F S S- 0 0 3 -36,-0.3 2,-1.9 2,-0.1 -1,-0.2 -0.723 70.9-179.5-127.6 79.2 86.7 59.6 -38.7 190 204 A P + 0 0 37 0, 0.0 2,-0.1 0, 0.0 7,-0.1 -0.402 15.0 176.1 -83.9 71.0 87.6 62.3 -36.2 191 205 A G - 0 0 4 -2,-1.9 -39,-0.4 1,-0.1 -38,-0.2 -0.361 27.5-159.4 -73.5 149.0 90.8 60.9 -34.8 192 206 A D S S+ 0 0 131 1,-0.1 2,-0.3 -40,-0.1 -1,-0.1 0.415 78.5 13.5-104.9 -1.6 92.8 62.8 -32.2 193 207 A S S > S- 0 0 41 1,-0.1 4,-2.5 -41,-0.0 5,-0.2 -0.949 89.2 -92.3-158.5 173.7 96.1 60.9 -32.9 194 208 A E H > S+ 0 0 111 -2,-0.3 4,-2.5 1,-0.2 5,-0.1 0.952 125.5 40.7 -63.1 -46.0 97.5 58.5 -35.5 195 209 A I H > S+ 0 0 86 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.859 115.5 50.7 -70.1 -35.2 96.4 55.4 -33.6 196 210 A D H > S+ 0 0 28 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.893 111.1 50.2 -68.3 -38.0 93.0 56.8 -32.7 197 211 A Q H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.952 112.6 46.6 -62.9 -49.7 92.5 57.8 -36.3 198 212 A L H X S+ 0 0 5 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.928 113.2 47.1 -59.5 -48.0 93.4 54.3 -37.5 199 213 A F H X S+ 0 0 36 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.808 107.0 57.5 -69.0 -27.1 91.2 52.5 -35.0 200 214 A R H X S+ 0 0 87 -4,-1.8 4,-1.1 2,-0.2 -1,-0.2 0.919 109.5 46.0 -66.8 -39.3 88.3 54.8 -35.7 201 215 A I H >X S+ 0 0 0 -4,-1.8 4,-3.2 1,-0.2 3,-0.9 0.967 113.2 49.9 -64.7 -48.6 88.6 53.7 -39.4 202 216 A F H 3X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.3 -2,-0.2 0.885 106.4 55.2 -57.8 -41.2 88.9 50.0 -38.2 203 217 A R H 3< S+ 0 0 101 -4,-2.7 -1,-0.3 2,-0.2 -2,-0.2 0.799 118.3 34.7 -64.5 -27.4 85.8 50.3 -36.0 204 218 A T H << S+ 0 0 32 -4,-1.1 28,-2.9 -3,-0.9 -2,-0.2 0.899 130.5 27.5 -92.2 -48.8 83.7 51.5 -38.9 205 219 A L H < S- 0 0 7 -4,-3.2 26,-0.3 26,-0.2 -3,-0.2 0.462 115.2-104.7 -95.1 -1.5 85.1 49.6 -41.9 206 220 A G < - 0 0 5 -4,-1.8 24,-0.2 -5,-0.5 -1,-0.2 0.180 45.0 -66.8 90.6 147.0 86.3 46.6 -40.0 207 221 A T - 0 0 17 22,-2.4 24,-0.1 -4,-0.1 -8,-0.0 -0.546 63.5-119.6 -68.8 125.1 89.9 45.8 -39.1 208 222 A P + 0 0 0 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.305 36.5 178.3 -67.4 152.3 91.6 45.1 -42.5 209 223 A D > - 0 0 70 7,-0.0 4,-2.6 8,-0.0 3,-0.2 -0.821 48.3 -82.8-140.6 179.4 93.2 41.7 -43.2 210 224 A E T 4 S+ 0 0 77 -2,-0.3 6,-0.0 1,-0.2 0, 0.0 0.681 121.2 62.8 -63.1 -19.7 94.9 40.0 -46.1 211 225 A V T 4 S+ 0 0 120 2,-0.2 -1,-0.2 1,-0.1 0, 0.0 0.965 117.2 24.1 -69.8 -54.9 91.6 39.1 -47.7 212 226 A V T 4 S+ 0 0 66 1,-0.2 44,-0.5 -3,-0.2 -2,-0.2 0.753 138.8 29.1 -82.2 -24.6 90.4 42.6 -48.3 213 227 A W S >< S- 0 0 9 -4,-2.6 3,-2.5 42,-0.1 4,-0.3 -0.628 77.5-153.9-138.5 79.8 93.9 44.2 -48.4 214 228 A P T 3 S+ 0 0 72 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.295 85.1 22.0 -55.7 126.5 96.6 41.9 -49.6 215 229 A G T > S+ 0 0 37 41,-0.0 3,-1.2 4,-0.0 4,-0.2 0.307 86.5 116.9 99.4 -5.8 99.9 43.0 -48.1 216 230 A V G X + 0 0 0 -3,-2.5 3,-1.9 1,-0.3 6,-0.1 0.895 68.6 58.7 -64.1 -40.9 98.4 44.9 -45.2 217 231 A T G 3 S+ 0 0 62 -4,-0.3 -1,-0.3 1,-0.3 -7,-0.0 0.589 105.0 52.9 -67.4 -6.5 99.9 42.7 -42.5 218 232 A S G < S+ 0 0 102 -3,-1.2 -1,-0.3 5,-0.1 -2,-0.2 0.370 80.2 122.0-107.3 3.0 103.4 43.5 -43.8 219 233 A M S X S- 0 0 33 -3,-1.9 3,-1.5 -4,-0.2 -57,-0.1 -0.335 76.5-106.1 -65.6 150.6 103.0 47.3 -43.7 220 234 A P T 3 S+ 0 0 60 0, 0.0 -58,-0.2 0, 0.0 -1,-0.1 0.806 114.0 26.9 -44.0 -49.7 105.5 49.2 -41.6 221 235 A D T 3 S+ 0 0 73 -60,-2.6 2,-0.2 2,-0.1 -59,-0.2 0.229 89.0 122.4-105.2 13.0 103.3 50.1 -38.6 222 236 A Y < - 0 0 26 -3,-1.5 -5,-0.0 -61,-0.4 -61,-0.0 -0.556 43.2-165.3 -73.1 141.7 100.9 47.2 -38.9 223 237 A K > - 0 0 106 -2,-0.2 3,-2.1 1,-0.1 -5,-0.1 -0.999 26.0-139.2-131.0 130.6 100.8 45.2 -35.6 224 238 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.717 102.4 69.7 -59.0 -17.6 99.3 41.7 -35.3 225 239 A S T 3 + 0 0 104 2,-0.0 3,-0.1 -3,-0.0 -3,-0.0 0.339 67.0 124.4 -84.3 5.5 98.0 43.0 -32.0 226 240 A F S < S- 0 0 13 -3,-2.1 -19,-0.0 1,-0.1 -4,-0.0 -0.396 73.4-104.1 -61.9 142.4 95.5 45.5 -33.5 227 241 A P - 0 0 55 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.364 30.5-123.9 -66.9 155.3 92.0 44.7 -32.2 228 242 A K - 0 0 124 -3,-0.1 2,-0.3 -22,-0.0 -25,-0.0 -0.843 34.2-179.6-106.5 98.0 89.8 42.9 -34.7 229 243 A W - 0 0 78 -2,-0.8 -22,-2.4 -21,-0.0 2,-0.2 -0.734 24.9-121.8 -96.1 144.8 86.6 44.9 -35.2 230 244 A A - 0 0 77 -2,-0.3 -24,-0.4 -24,-0.2 2,-0.1 -0.513 35.7 -95.4 -83.0 154.2 83.8 43.8 -37.5 231 245 A R - 0 0 125 -26,-0.3 2,-0.3 -2,-0.2 -26,-0.2 -0.392 36.2-131.1 -67.7 141.8 82.7 46.0 -40.4 232 246 A Q - 0 0 76 -28,-2.9 2,-0.2 -2,-0.1 -1,-0.1 -0.665 30.8 -97.2 -92.8 151.6 79.7 48.2 -39.8 233 247 A D >> - 0 0 102 -2,-0.3 3,-1.6 1,-0.1 4,-0.6 -0.479 28.4-134.7 -66.8 134.6 76.8 48.3 -42.3 234 248 A F H >> S+ 0 0 24 1,-0.3 3,-1.7 2,-0.2 4,-1.3 0.857 100.6 69.6 -60.1 -36.6 77.3 51.2 -44.6 235 249 A S H 34 S+ 0 0 45 1,-0.3 -1,-0.3 2,-0.2 6,-0.1 0.688 100.6 50.4 -56.2 -18.9 73.6 52.2 -44.3 236 250 A K H <4 S+ 0 0 127 -3,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.661 102.3 61.9 -91.5 -20.3 74.5 53.2 -40.8 237 251 A V H << S+ 0 0 26 -3,-1.7 -2,-0.2 -4,-0.6 -3,-0.1 0.923 125.0 7.0 -73.9 -46.0 77.5 55.3 -41.7 238 252 A V S >< S+ 0 0 0 -4,-1.3 3,-2.9 1,-0.1 -1,-0.2 -0.260 76.2 177.8-135.3 51.4 75.9 58.0 -43.9 239 253 A P T 3 S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.616 73.1 55.4 -23.3 -52.7 72.1 57.4 -43.5 240 254 A P T 3 S+ 0 0 94 0, 0.0 2,-0.3 0, 0.0 -5,-0.0 0.656 87.6 99.7 -69.2 -6.8 70.6 60.2 -45.6 241 255 A L S < S- 0 0 3 -3,-2.9 -3,-0.1 -6,-0.1 -61,-0.0 -0.600 72.6-128.2 -83.7 135.1 72.6 59.1 -48.6 242 256 A D > - 0 0 61 -2,-0.3 4,-2.5 1,-0.1 3,-0.3 -0.202 34.5 -93.0 -72.1 169.8 70.9 57.1 -51.3 243 257 A E H > S+ 0 0 117 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.806 124.1 54.6 -56.5 -35.1 72.3 53.8 -52.6 244 258 A D H > S+ 0 0 75 2,-0.2 4,-2.4 1,-0.2 27,-0.3 0.922 111.6 45.3 -66.5 -41.3 74.2 55.4 -55.5 245 259 A G H > S+ 0 0 0 -3,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.894 114.7 47.9 -67.3 -41.0 75.9 57.7 -53.1 246 260 A R H X S+ 0 0 51 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.894 111.0 50.6 -68.0 -38.0 76.7 54.9 -50.7 247 261 A S H X S+ 0 0 44 -4,-2.8 4,-1.7 -5,-0.2 -2,-0.2 0.942 113.0 46.3 -65.9 -43.0 78.0 52.6 -53.4 248 262 A L H X S+ 0 0 0 -4,-2.4 4,-1.5 -5,-0.2 3,-0.3 0.950 112.8 49.9 -62.9 -46.3 80.3 55.4 -54.7 249 263 A L H X S+ 0 0 0 -4,-2.7 4,-1.5 1,-0.2 3,-0.4 0.923 107.3 54.0 -58.1 -44.3 81.4 56.2 -51.2 250 264 A S H < S+ 0 0 29 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.874 108.2 50.5 -58.5 -35.4 82.2 52.6 -50.5 251 265 A Q H >< S+ 0 0 67 -4,-1.7 10,-2.2 -3,-0.3 3,-0.6 0.797 109.2 51.0 -74.4 -25.4 84.4 52.5 -53.6 252 266 A M H 3< S+ 0 0 0 -4,-1.5 -76,-0.2 -3,-0.4 -1,-0.2 0.697 111.8 48.8 -81.4 -20.9 86.2 55.6 -52.5 253 267 A L T 3< S+ 0 0 3 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.088 73.6 138.3-108.0 23.9 86.9 54.0 -49.1 254 268 A H < - 0 0 70 -3,-0.6 6,-0.2 1,-0.1 -3,-0.1 -0.463 54.2-134.3 -64.8 140.7 88.2 50.6 -50.1 255 269 A Y S S+ 0 0 15 -2,-0.1 -97,-0.2 -50,-0.1 -1,-0.1 0.952 88.5 74.2 -61.5 -53.1 91.2 49.7 -47.9 256 270 A D S >> S- 0 0 14 -44,-0.5 3,-2.2 1,-0.2 4,-1.5 -0.516 75.9-147.5 -67.9 114.0 93.4 48.6 -50.7 257 271 A P T 34 S+ 0 0 23 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.827 99.4 56.9 -50.2 -33.9 94.7 51.7 -52.5 258 272 A N T 34 S+ 0 0 148 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.731 108.3 44.7 -72.2 -21.7 94.7 49.6 -55.7 259 273 A K T <4 S+ 0 0 106 -3,-2.2 -1,-0.2 2,-0.1 3,-0.1 0.636 88.6 107.3 -93.4 -19.3 91.0 48.7 -55.3 260 274 A R S < S- 0 0 13 -4,-1.5 -8,-0.2 -6,-0.2 -9,-0.1 -0.361 82.1-103.4 -61.4 136.4 89.9 52.2 -54.5 261 275 A I - 0 0 22 -10,-2.2 2,-0.2 -13,-0.2 -1,-0.1 -0.250 33.0-121.0 -62.1 148.6 88.0 53.9 -57.4 262 276 A S > - 0 0 58 1,-0.1 4,-2.5 -3,-0.1 5,-0.2 -0.521 20.4-115.8 -87.3 161.0 89.9 56.4 -59.5 263 277 A A H > S+ 0 0 2 1,-0.2 4,-2.0 2,-0.2 -154,-0.1 0.930 117.6 53.2 -60.1 -43.4 88.7 60.0 -59.9 264 278 A K H > S+ 0 0 169 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.919 112.0 42.2 -58.2 -47.2 88.1 59.3 -63.6 265 279 A A H >4 S+ 0 0 47 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.859 110.0 58.4 -69.3 -34.5 86.0 56.2 -63.0 266 280 A A H >< S+ 0 0 0 -4,-2.5 3,-2.0 1,-0.3 6,-0.2 0.870 96.7 62.5 -63.0 -36.0 84.1 57.9 -60.2 267 281 A L H 3< S+ 0 0 43 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.780 103.1 50.5 -61.4 -24.9 83.0 60.7 -62.6 268 282 A A T << S+ 0 0 83 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.426 83.7 122.7 -92.7 2.3 81.2 58.0 -64.6 269 283 A H S X S- 0 0 18 -3,-2.0 3,-2.1 -4,-0.2 4,-0.1 -0.360 74.6-117.8 -66.8 144.6 79.4 56.6 -61.5 270 284 A P G > S+ 0 0 76 0, 0.0 3,-1.9 0, 0.0 4,-0.3 0.675 107.0 78.7 -52.8 -23.9 75.5 56.6 -61.6 271 285 A F G 3 S+ 0 0 1 -27,-0.3 3,-0.5 1,-0.3 -26,-0.1 0.849 94.3 49.3 -57.1 -30.6 75.5 58.9 -58.7 272 286 A F G X S+ 0 0 11 -3,-2.1 3,-1.6 -6,-0.2 -1,-0.3 0.310 75.9 105.0 -93.8 9.2 76.3 61.7 -61.1 273 287 A Q T < S+ 0 0 161 -3,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.873 93.1 32.4 -58.0 -36.1 73.6 60.9 -63.7 274 288 A D T 3 S+ 0 0 85 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.026 86.3 148.3-110.1 27.6 71.5 63.9 -62.5 275 289 A V < + 0 0 38 -3,-1.6 2,-0.2 -177,-0.1 -179,-0.1 -0.348 16.6 170.2 -65.8 143.4 74.3 66.3 -61.5 276 290 A T - 0 0 81 -181,-0.4 -2,-0.0 -2,-0.0 -1,-0.0 -0.734 37.9-110.3-137.9-178.6 73.6 70.0 -61.9 277 291 A K - 0 0 129 -2,-0.2 -181,-0.1 -178,-0.0 -144,-0.1 -0.683 37.6-173.2-126.4 80.9 75.4 73.1 -60.7 278 292 A P - 0 0 34 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.224 26.6-114.8 -69.1 160.8 73.4 74.9 -58.0 279 293 A V - 0 0 112 -147,-0.0 2,-0.2 3,-0.0 -148,-0.1 -0.805 30.9-135.1 -92.8 132.8 74.3 78.3 -56.6 280 294 A P - 0 0 9 0, 0.0 2,-1.0 0, 0.0 -148,-0.1 -0.579 14.3-118.6 -90.2 159.3 75.3 78.2 -52.9 281 295 A H - 0 0 150 -2,-0.2 2,-0.5 2,-0.0 -151,-0.0 -0.843 42.2-174.5 -93.0 104.6 74.0 80.7 -50.4 282 296 A L - 0 0 24 -2,-1.0 2,-0.8 -152,-0.1 -199,-0.0 -0.896 20.4-155.0-106.8 129.8 77.3 82.2 -49.2 283 297 A R 0 0 203 -2,-0.5 -2,-0.0 1,-0.2 -197,-0.0 -0.906 360.0 360.0-103.7 107.3 77.5 84.7 -46.4 284 298 A L 0 0 161 -2,-0.8 -1,-0.2 -206,-0.0 0, 0.0 0.837 360.0 360.0 -99.9 360.0 80.7 86.7 -47.1