==== 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 28-MAR-11 3RAK . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 277 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14498.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 64.3 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 . 39 14.1 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 . 20 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 26.7 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 2 1 0 1 0 1 1 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 0 3 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 60 0, 0.0 5,-0.2 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 178.6 106.3 91.5 -48.3 2 2 A E + 0 0 147 1,-0.2 22,-0.0 3,-0.1 0, 0.0 0.791 360.0 52.8 -82.5 -32.3 106.9 95.1 -49.3 3 3 A N S S+ 0 0 62 20,-0.1 21,-1.9 21,-0.1 22,-0.4 0.463 107.1 65.9 -83.1 -1.8 104.8 94.8 -52.5 4 4 A F E -A 23 0A 25 19,-0.2 2,-0.6 -3,-0.2 19,-0.2 -0.970 65.4-151.2-129.4 138.1 101.9 93.5 -50.5 5 5 A Q E -A 22 0A 84 17,-2.1 17,-1.8 -2,-0.4 2,-0.2 -0.916 26.8-130.3-105.7 114.6 99.6 95.0 -47.8 6 6 A K E -A 21 0A 110 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.451 23.8-177.6 -64.5 130.0 98.3 92.3 -45.4 7 7 A V E - 0 0 63 13,-3.3 2,-0.3 1,-0.4 14,-0.2 0.836 65.2 -35.3 -93.4 -45.5 94.6 92.7 -45.1 8 8 A E E -A 20 0A 109 12,-1.5 12,-3.3 0, 0.0 -1,-0.4 -0.958 59.4 -98.0-172.7 155.8 94.2 89.9 -42.5 9 9 A K E -A 19 0A 101 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.673 33.3-179.9 -80.6 133.8 95.6 86.5 -41.5 10 10 A I E - 0 0 71 8,-2.8 2,-0.2 -2,-0.4 9,-0.2 0.332 59.0 -10.6-118.5 6.8 93.3 83.8 -42.9 11 11 A G E -A 18 0A 27 7,-1.0 7,-2.9 2,-0.0 -1,-0.4 -0.833 49.1-147.6 167.0 154.0 95.1 80.7 -41.6 12 12 A E E +A 17 0A 133 -2,-0.2 2,-0.2 5,-0.2 5,-0.2 -0.996 17.1 176.8-139.7 142.9 98.2 79.1 -40.0 13 13 A G - 0 0 51 3,-2.4 2,-0.6 -2,-0.3 3,-0.1 -0.724 48.3 -89.4-133.0-176.5 99.8 75.7 -40.5 14 14 A T S S+ 0 0 119 -2,-0.2 3,-0.1 1,-0.2 131,-0.0 -0.269 125.2 23.9 -92.0 46.5 102.8 73.8 -39.3 15 15 A Y S S+ 0 0 167 -2,-0.6 21,-0.3 1,-0.3 2,-0.3 0.274 125.6 16.9 178.8 -8.5 104.9 75.2 -42.1 16 16 A G - 0 0 11 19,-0.2 -3,-2.4 -3,-0.1 2,-0.4 -0.966 54.5-132.8-173.9 155.8 103.3 78.4 -43.3 17 17 A V E -AB 12 34A 33 17,-2.0 17,-3.1 -2,-0.3 2,-0.5 -0.918 22.2-147.8-115.6 143.1 101.0 81.3 -42.6 18 18 A V E -AB 11 33A 38 -7,-2.9 -8,-2.8 -2,-0.4 -7,-1.0 -0.946 15.4-174.3-117.6 131.9 98.4 82.5 -45.2 19 19 A Y E -AB 9 32A 25 13,-2.7 13,-2.9 -2,-0.5 2,-0.5 -0.897 29.2-126.8-122.0 151.4 97.3 86.0 -45.5 20 20 A K E +AB 8 31A 40 -12,-3.3 -13,-3.3 -2,-0.3 -12,-1.5 -0.850 49.2 172.0 -89.6 130.0 94.7 87.8 -47.5 21 21 A A E -AB 6 30A 0 9,-2.6 9,-3.0 -2,-0.5 2,-0.4 -0.953 31.4-134.3-141.9 162.3 96.8 90.6 -49.1 22 22 A R E -AB 5 29A 85 -17,-1.8 -17,-2.1 -2,-0.3 2,-0.8 -0.969 26.4-119.7-121.8 130.2 96.5 93.3 -51.8 23 23 A N E > -A 4 0A 25 5,-2.9 4,-2.9 -2,-0.4 -19,-0.2 -0.550 22.1-146.4 -67.6 106.2 99.1 94.0 -54.4 24 24 A K T 4 S+ 0 0 133 -21,-1.9 -1,-0.2 -2,-0.8 -20,-0.1 0.712 94.3 35.1 -47.2 -23.4 100.1 97.5 -53.6 25 25 A L T 4 S+ 0 0 149 -22,-0.4 -1,-0.2 3,-0.1 -2,-0.1 0.896 127.5 28.5 -98.5 -58.1 100.6 98.1 -57.3 26 26 A T T 4 S- 0 0 98 2,-0.1 -2,-0.2 1,-0.1 3,-0.1 0.720 92.5-136.5 -77.8 -21.3 98.0 96.2 -59.3 27 27 A G < + 0 0 39 -4,-2.9 2,-0.1 1,-0.3 -3,-0.1 0.496 50.6 150.5 78.1 3.4 95.5 96.3 -56.5 28 28 A E - 0 0 90 -5,-0.1 -5,-2.9 -6,-0.1 2,-0.5 -0.439 45.4-128.2 -72.5 143.1 94.7 92.7 -57.0 29 29 A V E +B 22 0A 53 -7,-0.2 46,-0.8 -2,-0.1 2,-0.3 -0.786 39.1 164.4 -93.3 129.5 93.6 90.7 -54.0 30 30 A V E -BC 21 74A 0 -9,-3.0 -9,-2.6 -2,-0.5 2,-0.5 -0.851 41.5-113.4-137.7 171.6 95.4 87.5 -53.4 31 31 A A E -BC 20 73A 13 42,-2.7 42,-3.3 -2,-0.3 2,-0.5 -0.947 34.6-163.3-107.1 131.4 96.1 84.8 -50.8 32 32 A L E -BC 19 72A 1 -13,-2.9 -13,-2.7 -2,-0.5 2,-0.5 -0.965 5.6-161.3-122.4 118.8 99.8 84.9 -49.8 33 33 A K E -BC 18 71A 33 38,-2.8 38,-2.5 -2,-0.5 2,-0.5 -0.872 7.5-158.2-101.1 130.2 101.4 82.0 -48.0 34 34 A K E -BC 17 70A 34 -17,-3.1 -17,-2.0 -2,-0.5 2,-0.4 -0.925 8.6-173.4-111.0 127.6 104.6 82.7 -46.2 35 35 A I E C 0 69A 15 34,-2.8 34,-2.9 -2,-0.5 -19,-0.2 -0.957 360.0 360.0-120.4 137.4 107.1 79.9 -45.4 36 36 A R 0 0 230 -2,-0.4 -1,-0.1 -21,-0.3 -20,-0.1 0.861 360.0 360.0 -98.0 360.0 110.2 80.3 -43.3 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 0 119 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-140.7 115.5 73.7 -51.2 39 46 A S > + 0 0 77 3,-0.1 4,-1.8 2,-0.1 5,-0.2 0.626 360.0 46.0-121.8 -49.5 116.0 73.1 -54.9 40 47 A T H > S+ 0 0 105 2,-0.2 4,-1.0 3,-0.2 5,-0.0 0.843 119.4 45.9 -65.2 -33.4 114.0 70.0 -55.6 41 48 A A H >> S+ 0 0 17 2,-0.2 4,-2.2 1,-0.2 3,-0.8 0.984 112.9 45.4 -72.1 -61.7 111.2 71.6 -53.6 42 49 A I H 3> S+ 0 0 60 1,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.788 117.8 47.3 -52.7 -29.1 111.3 75.1 -55.2 43 50 A R H 3X S+ 0 0 194 -4,-1.8 4,-0.8 2,-0.2 -1,-0.3 0.766 107.5 55.0 -83.0 -27.4 111.5 73.3 -58.5 44 51 A E H X S+ 0 0 4 -4,-2.2 4,-1.3 2,-0.2 3,-0.7 0.916 102.2 59.5 -77.0 -47.7 106.7 74.3 -56.9 46 53 A S H 3< S+ 0 0 58 -4,-2.0 4,-0.5 1,-0.3 -1,-0.2 0.799 104.9 55.8 -51.4 -26.6 107.7 75.9 -60.1 47 54 A L H >X S+ 0 0 110 -4,-0.8 3,-1.4 1,-0.2 4,-0.7 0.893 97.4 59.3 -72.9 -41.9 105.9 72.9 -61.6 48 55 A L H X< S+ 0 0 34 -4,-0.9 3,-0.8 -3,-0.7 11,-0.3 0.791 93.1 70.2 -57.1 -28.4 102.7 73.6 -59.7 49 56 A K T 3< S+ 0 0 53 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.836 97.5 48.7 -59.4 -35.9 102.6 77.0 -61.5 50 57 A E T <4 S+ 0 0 133 -3,-1.4 2,-1.7 -4,-0.5 -1,-0.3 0.667 83.9 102.5 -78.4 -17.0 101.8 75.3 -64.8 51 58 A L << + 0 0 15 -3,-0.8 2,-0.6 -4,-0.7 8,-0.3 -0.495 51.6 168.6 -70.6 88.7 99.1 73.2 -63.2 52 59 A N + 0 0 86 -2,-1.7 5,-0.1 6,-0.1 6,-0.0 -0.912 9.0 136.6-112.6 117.5 96.1 75.2 -64.5 53 60 A H > - 0 0 38 -2,-0.6 3,-1.9 3,-0.5 54,-0.0 -0.980 60.0-113.6-152.8 147.1 92.6 73.7 -64.1 54 61 A P T 3 S+ 0 0 86 0, 0.0 80,-0.1 0, 0.0 4,-0.1 0.649 116.9 48.9 -60.5 -15.4 89.3 75.4 -63.1 55 62 A N T 3 S+ 0 0 6 80,-0.1 81,-2.9 48,-0.1 2,-0.4 0.093 98.3 78.4-112.4 21.3 89.2 73.3 -59.9 56 63 A I B < S-e 136 0B 7 -3,-1.9 -3,-0.5 79,-0.3 81,-0.2 -0.999 88.7-113.8-129.5 125.3 92.7 74.0 -58.8 57 64 A V - 0 0 9 79,-3.0 2,-0.3 -2,-0.4 -2,-0.1 -0.371 39.6-113.9 -59.7 126.6 93.6 77.3 -57.1 58 65 A K - 0 0 105 -2,-0.1 16,-2.1 -4,-0.1 2,-0.8 -0.477 17.6-144.6 -69.0 128.5 95.9 79.2 -59.5 59 66 A L E -D 73 0A 6 -11,-0.3 14,-0.3 -2,-0.3 3,-0.1 -0.853 21.0-179.4 -91.6 113.5 99.4 79.7 -58.2 60 67 A L E - 0 0 30 12,-2.8 2,-0.3 -2,-0.8 13,-0.2 0.898 56.6 -2.6 -83.1 -45.8 100.3 83.2 -59.5 61 68 A D E -D 72 0A 93 11,-1.5 11,-3.1 2,-0.0 2,-0.5 -0.998 47.7-151.2-152.6 154.7 103.8 83.7 -58.3 62 69 A V E -D 71 0A 37 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.988 18.2-174.9-127.4 118.5 106.6 82.1 -56.2 63 70 A I E -D 70 0A 42 7,-2.9 7,-3.1 -2,-0.5 2,-0.7 -0.959 7.4-171.6-122.1 119.6 109.1 84.4 -54.5 64 71 A H E +D 69 0A 125 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.915 32.5 131.9-109.6 107.2 112.1 83.2 -52.7 65 72 A T E > +D 68 0A 54 3,-2.1 3,-1.3 -2,-0.7 -2,-0.1 -0.994 56.1 11.3-156.2 149.4 113.9 86.0 -50.7 66 73 A E T 3 S- 0 0 152 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.883 125.8 -57.2 51.1 48.1 115.3 86.8 -47.3 67 74 A N T 3 S+ 0 0 143 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.769 119.2 105.9 56.4 27.3 115.1 83.2 -46.0 68 75 A K E < - D 0 65A 48 -3,-1.3 -3,-2.1 2,-0.0 2,-0.5 -0.973 59.1-149.3-134.9 148.4 111.4 83.2 -46.8 69 76 A L E -CD 35 64A 24 -34,-2.9 -34,-2.8 -2,-0.3 2,-0.5 -0.987 15.4-166.6-119.6 123.8 109.4 81.5 -49.5 70 77 A Y E -CD 34 63A 17 -7,-3.1 -7,-2.9 -2,-0.5 2,-0.5 -0.944 4.9-165.8-113.9 132.3 106.2 83.3 -50.6 71 78 A L E -CD 33 62A 13 -38,-2.5 -38,-2.8 -2,-0.5 2,-0.6 -0.971 8.7-154.8-117.4 126.8 103.5 81.7 -52.7 72 79 A V E +CD 32 61A 4 -11,-3.1 -12,-2.8 -2,-0.5 -11,-1.5 -0.905 17.8 179.8-106.4 120.8 100.9 84.0 -54.3 73 80 A F E -CD 31 59A 32 -42,-3.3 -42,-2.7 -2,-0.6 -14,-0.2 -0.846 37.2 -97.4-119.5 154.9 97.6 82.4 -55.1 74 81 A E E -C 30 0A 49 -16,-2.1 2,-0.4 -2,-0.3 -44,-0.2 -0.419 52.3-114.5 -63.0 146.1 94.3 83.7 -56.6 75 82 A F - 0 0 38 -46,-0.8 2,-0.3 -54,-0.1 -1,-0.1 -0.714 29.6-171.0 -94.0 133.8 92.0 84.5 -53.7 76 83 A L - 0 0 16 -2,-0.4 53,-0.1 53,-0.1 3,-0.1 -0.893 24.0-130.3-114.8 152.6 88.8 82.6 -53.0 77 84 A H S S+ 0 0 99 51,-0.4 2,-0.3 -2,-0.3 52,-0.1 0.627 76.6 15.4 -85.4 -9.9 86.3 83.9 -50.4 78 85 A Q E -F 128 0B 13 50,-1.1 50,-2.9 199,-0.0 2,-0.2 -0.993 61.2-133.6-158.8 150.4 85.6 80.9 -48.2 79 86 A D E > -F 127 0B 45 -2,-0.3 4,-2.1 48,-0.2 48,-0.2 -0.664 31.5-113.3-102.4 163.2 86.8 77.4 -47.4 80 87 A L H > S+ 0 0 0 46,-2.7 4,-3.0 43,-1.1 5,-0.2 0.812 113.2 61.8 -64.5 -32.2 84.6 74.3 -47.2 81 88 A K H > S+ 0 0 85 42,-0.9 4,-2.2 45,-0.3 -1,-0.2 0.955 108.8 42.5 -59.2 -47.8 85.2 73.9 -43.5 82 89 A K H > S+ 0 0 120 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.921 114.5 50.8 -65.1 -42.2 83.5 77.3 -42.9 83 90 A F H X S+ 0 0 7 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.899 110.4 49.4 -62.7 -41.9 80.8 76.6 -45.4 84 91 A M H < S+ 0 0 18 -4,-3.0 -1,-0.2 2,-0.2 -2,-0.2 0.906 111.8 48.3 -63.9 -40.1 80.0 73.3 -43.7 85 92 A D H >< S+ 0 0 100 -4,-2.2 3,-1.4 1,-0.2 4,-0.3 0.930 111.9 49.6 -64.6 -42.7 79.9 74.9 -40.3 86 93 A A H 3< S+ 0 0 77 -4,-2.8 3,-0.3 1,-0.3 -1,-0.2 0.765 114.4 46.2 -65.1 -25.2 77.6 77.6 -41.6 87 94 A S T 3X S+ 0 0 15 -4,-1.4 4,-3.4 -5,-0.2 -1,-0.3 0.248 81.2 107.0-101.1 10.1 75.4 74.9 -43.2 88 95 A A T <4 S+ 0 0 47 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.803 74.5 52.5 -60.1 -36.7 75.3 72.6 -40.0 89 96 A L T 4 S+ 0 0 172 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 0.884 129.9 14.6 -69.5 -38.9 71.7 73.4 -39.0 90 97 A T T 4 S- 0 0 111 -3,-0.2 -2,-0.2 3,-0.0 -1,-0.1 0.696 103.4-126.4-108.6 -27.2 70.2 72.5 -42.4 91 98 A G < - 0 0 8 -4,-3.4 -3,-0.1 -7,-0.2 87,-0.1 0.155 33.4 -72.3 90.0 148.7 72.9 70.7 -44.2 92 99 A I - 0 0 10 85,-0.5 5,-0.1 1,-0.1 -8,-0.0 -0.614 62.6-104.4 -73.0 130.3 74.4 71.4 -47.7 93 100 A P >> - 0 0 82 0, 0.0 4,-2.1 0, 0.0 3,-1.2 -0.311 27.3-118.3 -58.7 141.9 71.7 70.4 -50.2 94 101 A L H 3> S+ 0 0 65 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.848 111.5 58.7 -50.5 -41.0 72.6 67.1 -52.0 95 102 A P H 3> S+ 0 0 68 0, 0.0 4,-1.8 0, 0.0 176,-0.4 0.866 109.3 44.0 -61.6 -30.6 72.8 68.7 -55.4 96 103 A L H <> S+ 0 0 4 -3,-1.2 4,-2.6 2,-0.2 -2,-0.2 0.847 111.7 53.1 -79.3 -36.1 75.5 71.1 -54.2 97 104 A I H X S+ 0 0 6 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.948 111.7 47.2 -60.4 -46.0 77.3 68.3 -52.4 98 105 A K H X S+ 0 0 14 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.904 111.3 50.3 -63.0 -42.1 77.3 66.3 -55.6 99 106 A S H X S+ 0 0 4 -4,-1.8 4,-2.5 -5,-0.2 -1,-0.2 0.923 112.1 47.3 -62.9 -43.8 78.5 69.3 -57.6 100 107 A Y H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.935 113.1 47.9 -64.3 -45.2 81.4 69.9 -55.3 101 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.924 112.4 50.2 -60.3 -44.9 82.4 66.2 -55.2 102 109 A F H X S+ 0 0 54 -4,-2.7 4,-1.8 -5,-0.2 -1,-0.2 0.919 112.4 46.7 -59.0 -45.8 82.2 66.1 -59.0 103 110 A Q H X S+ 0 0 12 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.900 111.1 50.7 -66.6 -40.9 84.4 69.2 -59.4 104 111 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.881 108.9 52.4 -66.4 -36.1 87.0 68.0 -56.9 105 112 A L H X S+ 0 0 0 -4,-2.3 4,-3.2 -5,-0.2 -1,-0.2 0.881 107.8 52.1 -65.6 -36.3 87.2 64.7 -58.7 106 113 A Q H X S+ 0 0 60 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.932 110.2 48.8 -64.8 -41.6 87.8 66.6 -61.9 107 114 A G H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.920 114.7 43.9 -62.6 -45.1 90.6 68.5 -60.2 108 115 A L H X S+ 0 0 0 -4,-2.5 4,-3.1 2,-0.2 5,-0.3 0.914 109.3 56.2 -67.2 -41.8 92.2 65.3 -58.9 109 116 A A H X S+ 0 0 26 -4,-3.2 4,-1.7 1,-0.2 -1,-0.2 0.926 111.6 46.7 -54.9 -41.6 91.7 63.5 -62.2 110 117 A F H X S+ 0 0 50 -4,-2.1 4,-1.0 -5,-0.2 -2,-0.2 0.961 115.1 41.7 -65.9 -53.9 93.7 66.4 -63.7 111 118 A C H ><>S+ 0 0 0 -4,-2.6 5,-3.0 1,-0.2 3,-0.6 0.916 114.8 52.6 -63.1 -39.7 96.6 66.6 -61.2 112 119 A H H ><5S+ 0 0 27 -4,-3.1 3,-1.6 1,-0.3 -1,-0.2 0.854 104.7 54.1 -63.6 -35.7 96.8 62.8 -61.0 113 120 A S H 3<5S+ 0 0 87 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.750 109.5 49.9 -70.5 -19.2 97.1 62.6 -64.8 114 121 A H T <<5S- 0 0 100 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.170 121.8-112.1-100.1 18.0 100.0 65.0 -64.4 115 122 A R T < 5S+ 0 0 223 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.821 73.5 137.4 55.3 36.6 101.5 62.8 -61.7 116 123 A V < - 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0 0 94 -2,-0.6 2,-0.3 -3,-0.1 -44,-0.0 -0.374 9.8-155.7 -71.4 152.7 102.0 57.5 -51.4 162 181 A S > - 0 0 47 -2,-0.1 3,-2.2 -43,-0.0 4,-0.4 -0.766 38.1 -94.7-121.3 169.5 99.9 56.8 -54.5 163 182 A T T >> S+ 0 0 56 1,-0.3 3,-1.1 -2,-0.3 4,-1.0 0.718 115.9 79.8 -55.8 -21.4 97.1 59.0 -56.0 164 183 A A H 3> S+ 0 0 8 1,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.766 77.1 69.6 -60.6 -26.2 94.8 56.8 -54.0 165 184 A V H <> S+ 0 0 1 -3,-2.2 4,-2.0 1,-0.2 -1,-0.3 0.891 98.7 49.6 -61.9 -33.8 95.6 58.8 -50.8 166 185 A D H <> S+ 0 0 0 -3,-1.1 4,-2.5 -4,-0.4 -1,-0.2 0.869 107.1 53.8 -71.5 -34.2 93.7 61.8 -52.3 167 186 A I H X S+ 0 0 1 -4,-1.0 4,-2.2 2,-0.2 -1,-0.2 0.897 108.3 50.9 -65.9 -40.3 90.6 59.7 -53.2 168 187 A W H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.962 110.7 47.5 -61.2 -51.9 90.5 58.4 -49.6 169 188 A S H X S+ 0 0 5 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.915 112.8 49.4 -56.8 -44.3 90.6 62.0 -48.2 170 189 A L H X S+ 0 0 2 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.872 108.1 53.5 -65.0 -35.9 87.9 63.1 -50.6 171 190 A G H X S+ 0 0 0 -4,-2.2 4,-2.4 76,-0.2 -1,-0.2 0.905 108.6 50.2 -64.2 -40.1 85.7 60.2 -49.7 172 191 A C H X S+ 0 0 1 -4,-2.3 4,-1.9 1,-0.2 11,-0.4 0.911 112.0 47.5 -63.4 -39.5 86.0 61.2 -46.0 173 192 A I H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.900 109.4 53.3 -67.7 -40.8 85.1 64.8 -46.9 174 193 A F H X S+ 0 0 0 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.946 109.5 48.7 -57.6 -49.6 82.1 63.6 -49.0 175 194 A A H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 5,-0.3 0.900 110.7 51.5 -58.2 -42.1 80.8 61.6 -46.0 176 195 A E H X S+ 0 0 26 -4,-1.9 4,-2.2 1,-0.2 5,-0.4 0.874 106.5 52.2 -67.2 -37.8 81.2 64.6 -43.8 177 196 A M H < S+ 0 0 2 -4,-2.3 -85,-0.5 2,-0.2 -1,-0.2 0.915 114.5 45.2 -63.6 -39.1 79.3 66.9 -46.1 178 197 A V H < S+ 0 0 15 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.939 124.6 28.5 -69.3 -48.9 76.4 64.4 -46.1 179 198 A T H < S- 0 0 44 -4,-2.8 -3,-0.2 2,-0.3 -2,-0.2 0.680 94.8-130.2 -89.9 -18.7 76.2 63.6 -42.4 180 199 A R S < S+ 0 0 125 -4,-2.2 2,-0.3 -5,-0.3 -3,-0.1 0.767 80.0 92.5 69.7 28.7 77.5 66.9 -41.0 181 200 A R S S- 0 0 196 -5,-0.4 -2,-0.3 -6,-0.3 -1,-0.2 -0.982 87.6-100.8-148.8 138.5 79.9 65.0 -38.8 182 201 A A - 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0 0 6 -4,-2.0 24,-0.2 24,-0.4 -1,-0.2 0.105 44.8 -68.2 93.6 146.6 86.6 46.5 -40.2 202 221 A T - 0 0 18 22,-2.5 24,-0.1 -4,-0.1 -8,-0.0 -0.589 62.7-120.3 -69.2 124.8 90.2 45.7 -39.3 203 222 A P + 0 0 3 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.276 36.6 179.0 -67.2 153.8 91.8 45.0 -42.7 204 223 A D > - 0 0 75 -3,-0.0 4,-2.5 7,-0.0 7,-0.2 -0.818 48.4 -81.7-141.8-178.5 93.4 41.6 -43.3 205 224 A E T 4 S+ 0 0 81 -2,-0.3 6,-0.0 1,-0.2 0, 0.0 0.741 121.5 63.0 -63.8 -21.9 95.2 39.9 -46.2 206 225 A V T 4 S+ 0 0 120 2,-0.2 -1,-0.2 1,-0.2 0, 0.0 0.974 117.0 23.8 -67.6 -54.1 91.8 39.1 -47.8 207 226 A V T 4 S+ 0 0 68 1,-0.2 44,-0.5 -3,-0.1 -2,-0.2 0.761 138.1 30.3 -85.3 -21.2 90.7 42.6 -48.4 208 227 A W S >< S- 0 0 12 -4,-2.5 3,-2.5 42,-0.1 4,-0.3 -0.665 78.7-151.1-140.0 82.7 94.1 44.2 -48.5 209 228 A P T 3 S+ 0 0 72 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.266 85.5 18.0 -54.2 130.0 96.9 41.9 -49.7 210 229 A G T > S+ 0 0 28 4,-0.0 3,-1.5 1,-0.0 4,-0.1 0.316 86.4 119.7 91.7 -8.7 100.2 42.8 -48.1 211 230 A V G X + 0 0 0 -3,-2.5 3,-1.5 1,-0.3 6,-0.1 0.854 69.8 57.6 -59.7 -36.4 98.6 44.8 -45.2 212 231 A T G 3 S+ 0 0 61 -4,-0.3 -1,-0.3 1,-0.3 -7,-0.0 0.559 105.2 52.2 -73.3 -5.8 100.1 42.6 -42.5 213 232 A S G < S+ 0 0 98 -3,-1.5 -1,-0.3 5,-0.1 -2,-0.2 0.266 81.6 121.9-109.5 8.8 103.6 43.3 -43.8 214 233 A M S X S- 0 0 27 -3,-1.5 3,-1.8 -4,-0.1 -57,-0.1 -0.426 76.9-105.7 -72.1 150.6 103.3 47.0 -43.7 215 234 A P T 3 S+ 0 0 63 0, 0.0 -58,-0.2 0, 0.0 -1,-0.1 0.824 114.7 28.4 -40.5 -53.1 105.8 49.0 -41.6 216 235 A D T 3 S+ 0 0 76 -60,-2.6 2,-0.3 2,-0.1 -59,-0.2 0.222 88.5 121.5-101.6 15.0 103.5 49.9 -38.7 217 236 A Y < - 0 0 27 -3,-1.8 -5,-0.0 -61,-0.4 3,-0.0 -0.615 43.5-164.4 -77.7 138.2 101.1 47.0 -38.9 218 237 A K > - 0 0 101 -2,-0.3 3,-2.8 1,-0.1 -5,-0.1 -0.990 24.7-142.3-125.3 127.8 101.0 45.0 -35.6 219 238 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.765 102.8 69.9 -57.8 -19.3 99.5 41.5 -35.4 220 239 A S T 3 + 0 0 103 2,-0.0 3,-0.1 -3,-0.0 -3,-0.0 0.502 69.3 122.4 -78.5 -2.2 98.3 42.8 -32.0 221 240 A F S < S- 0 0 10 -3,-2.8 -19,-0.0 1,-0.1 -4,-0.0 -0.292 74.2-102.2 -57.7 142.9 95.8 45.2 -33.6 222 241 A P - 0 0 53 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 -0.341 28.8-125.5 -66.3 151.4 92.2 44.6 -32.4 223 242 A K + 0 0 136 -3,-0.1 2,-0.3 -22,-0.1 -25,-0.0 -0.812 34.2 179.8-102.6 95.0 90.0 42.7 -34.8 224 243 A W - 0 0 75 -2,-0.9 -22,-2.5 -21,-0.0 2,-0.2 -0.742 25.8-123.1 -95.2 142.8 86.8 44.8 -35.4 225 244 A A - 0 0 75 -2,-0.3 -24,-0.4 -24,-0.2 2,-0.1 -0.536 35.7 -98.4 -81.4 150.0 84.0 43.6 -37.7 226 245 A R - 0 0 121 -26,-0.3 -26,-0.2 -2,-0.2 2,-0.2 -0.434 39.6-124.5 -69.2 140.0 83.0 45.9 -40.6 227 246 A Q - 0 0 69 -28,-2.6 2,-0.2 -2,-0.1 -1,-0.1 -0.557 31.3 -91.2 -87.3 152.1 80.0 48.0 -39.9 228 247 A D >> - 0 0 106 -2,-0.2 3,-1.6 1,-0.2 4,-0.7 -0.411 33.9-140.0 -58.9 126.3 76.9 48.0 -42.1 229 248 A F H >> S+ 0 0 29 1,-0.3 4,-1.3 2,-0.2 3,-0.6 0.776 97.3 68.2 -63.9 -26.1 77.5 50.8 -44.6 230 249 A S H 34 S+ 0 0 50 1,-0.2 -1,-0.3 2,-0.2 6,-0.1 0.677 100.1 50.8 -66.7 -17.0 73.9 52.0 -44.4 231 250 A K H <4 S+ 0 0 132 -3,-1.6 -1,-0.2 2,-0.1 -2,-0.2 0.694 102.0 62.4 -91.2 -22.7 74.6 53.1 -40.8 232 251 A V H << S+ 0 0 25 -4,-0.7 -2,-0.2 -3,-0.6 -3,-0.1 0.916 125.8 6.6 -70.1 -47.6 77.7 55.1 -41.8 233 252 A V S >< S+ 0 0 0 -4,-1.3 3,-2.3 1,-0.1 -1,-0.2 -0.489 75.3 170.6-136.7 63.7 76.1 57.7 -44.1 234 253 A P T 3 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.826 72.8 56.9 -43.7 -48.9 72.3 57.1 -43.7 235 254 A P T 3 S+ 0 0 92 0, 0.0 2,-0.4 0, 0.0 -5,-0.0 0.587 89.1 97.6 -65.9 -5.4 71.1 60.1 -45.5 236 255 A L S < S- 0 0 4 -3,-2.3 -3,-0.1 -6,-0.1 -61,-0.0 -0.694 74.0-127.8 -90.1 133.4 73.0 59.0 -48.6 237 256 A D > - 0 0 62 -2,-0.4 4,-2.6 1,-0.1 5,-0.2 -0.175 34.3 -95.5 -69.1 168.6 71.2 57.2 -51.4 238 257 A E H > S+ 0 0 113 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.812 123.6 54.5 -59.1 -34.3 72.6 53.9 -52.7 239 258 A D H > S+ 0 0 76 2,-0.2 4,-2.3 1,-0.2 27,-0.3 0.921 112.3 45.0 -64.8 -43.0 74.5 55.5 -55.7 240 259 A G H > S+ 0 0 0 -3,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.898 113.7 48.5 -66.2 -42.2 76.2 57.7 -53.2 241 260 A R H X S+ 0 0 53 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.891 110.5 52.4 -65.0 -39.0 77.0 54.9 -50.8 242 261 A S H X S+ 0 0 42 -4,-2.5 4,-1.5 -5,-0.2 -2,-0.2 0.943 112.1 44.2 -61.1 -50.1 78.3 52.8 -53.6 243 262 A L H X S+ 0 0 0 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.927 113.2 52.1 -61.1 -44.9 80.7 55.5 -54.8 244 263 A L H X S+ 0 0 0 -4,-2.6 4,-1.3 1,-0.2 3,-0.4 0.931 106.3 53.2 -59.6 -44.8 81.8 56.2 -51.2 245 264 A S H < S+ 0 0 29 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.864 108.8 50.6 -60.5 -32.7 82.5 52.6 -50.6 246 265 A Q H >< S+ 0 0 68 -4,-1.5 10,-2.2 1,-0.2 3,-0.7 0.817 108.6 50.6 -75.3 -26.6 84.7 52.6 -53.6 247 266 A M H 3< S+ 0 0 0 -4,-1.7 -76,-0.2 -3,-0.4 -1,-0.2 0.661 112.2 50.1 -80.5 -16.2 86.6 55.7 -52.5 248 267 A L T 3< S+ 0 0 1 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.156 73.7 137.2-110.5 19.7 87.2 54.0 -49.1 249 268 A H < - 0 0 66 -3,-0.7 6,-0.1 1,-0.1 5,-0.1 -0.410 53.6-136.4 -63.0 139.5 88.5 50.6 -50.2 250 269 A Y S S+ 0 0 14 -50,-0.1 -97,-0.2 4,-0.1 -1,-0.1 0.947 86.6 76.9 -63.2 -49.4 91.5 49.7 -48.0 251 270 A D S >> S- 0 0 16 -44,-0.5 3,-2.2 1,-0.2 4,-1.9 -0.503 74.8-148.0 -68.7 116.4 93.6 48.4 -50.8 252 271 A P T 34 S+ 0 0 24 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.826 100.2 55.0 -53.3 -32.2 95.1 51.5 -52.6 253 272 A N T 34 S+ 0 0 149 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.608 110.0 43.8 -78.6 -12.5 95.0 49.4 -55.8 254 273 A K T <4 S+ 0 0 99 -3,-2.2 -1,-0.2 2,-0.1 3,-0.1 0.646 88.9 107.3-101.0 -21.5 91.3 48.6 -55.4 255 274 A R S < S- 0 0 13 -4,-1.9 -8,-0.2 -6,-0.1 -9,-0.1 -0.297 82.4-103.6 -60.2 134.7 90.4 52.2 -54.5 256 275 A I - 0 0 20 -10,-2.2 2,-0.1 -13,-0.2 -1,-0.1 -0.242 32.0-124.5 -60.5 145.0 88.5 53.9 -57.3 257 276 A S > - 0 0 60 1,-0.1 4,-2.4 -3,-0.1 5,-0.1 -0.478 21.9-113.2 -83.8 166.1 90.5 56.5 -59.4 258 277 A A H > S+ 0 0 2 2,-0.2 4,-1.9 1,-0.2 -149,-0.1 0.920 118.4 52.1 -63.8 -42.0 89.3 60.0 -59.8 259 278 A K H > S+ 0 0 170 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.930 112.4 43.9 -59.5 -47.6 88.7 59.3 -63.6 260 279 A A H >4 S+ 0 0 47 1,-0.2 3,-1.0 2,-0.2 4,-0.3 0.896 109.8 56.9 -65.2 -39.0 86.6 56.2 -62.9 261 280 A A H >< S+ 0 0 0 -4,-2.4 3,-1.7 1,-0.3 6,-0.2 0.868 98.4 60.8 -61.4 -36.6 84.7 58.0 -60.1 262 281 A L H 3< S+ 0 0 43 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.764 103.6 51.6 -62.0 -26.7 83.6 60.7 -62.5 263 282 A A T << S+ 0 0 84 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.445 83.7 123.0 -88.8 -2.9 81.8 58.0 -64.5 264 283 A H S X S- 0 0 17 -3,-1.7 3,-2.2 -4,-0.3 4,-0.1 -0.288 74.8-117.1 -63.6 143.5 80.0 56.6 -61.5 265 284 A P G > S+ 0 0 77 0, 0.0 3,-1.9 0, 0.0 4,-0.3 0.722 107.6 77.4 -51.1 -26.2 76.1 56.5 -61.7 266 285 A F G 3 S+ 0 0 1 -27,-0.3 3,-0.5 1,-0.3 -26,-0.1 0.821 93.1 50.7 -55.9 -30.5 75.9 58.9 -58.8 267 286 A F G X S+ 0 0 10 -3,-2.2 3,-1.7 -6,-0.2 -1,-0.3 0.321 75.6 105.1 -93.9 9.6 76.8 61.8 -61.2 268 287 A Q T < S+ 0 0 162 -3,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.875 93.2 31.2 -55.8 -41.1 74.2 61.0 -63.8 269 288 A D T 3 S+ 0 0 89 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.043 87.0 147.3-108.2 26.4 72.1 63.9 -62.6 270 289 A V < + 0 0 40 -3,-1.7 2,-0.2 -172,-0.1 -174,-0.1 -0.332 17.6 170.0 -65.0 143.5 74.9 66.2 -61.5 271 290 A T - 0 0 80 -176,-0.4 -2,-0.0 -2,-0.0 -1,-0.0 -0.765 37.9-109.4-138.2-179.3 74.2 70.0 -62.0 272 291 A K - 0 0 131 -2,-0.2 -176,-0.1 -173,-0.0 -139,-0.1 -0.730 38.3-173.2-124.3 85.6 76.0 73.1 -60.8 273 292 A P - 0 0 34 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.256 27.4-113.0 -73.8 164.3 74.0 74.9 -58.1 274 293 A V - 0 0 114 -142,-0.0 2,-0.1 3,-0.0 -143,-0.1 -0.824 32.1-136.1 -93.7 126.8 74.7 78.3 -56.6 275 294 A P - 0 0 9 0, 0.0 2,-1.0 0, 0.0 -143,-0.1 -0.510 15.8-117.6 -84.0 159.4 75.7 78.1 -53.0 276 295 A H - 0 0 144 -2,-0.1 2,-0.5 2,-0.0 -146,-0.0 -0.832 42.4-174.0 -93.4 105.0 74.3 80.5 -50.4 277 296 A L - 0 0 26 -2,-1.0 2,-0.7 -147,-0.1 -194,-0.0 -0.893 20.0-161.0-108.4 128.3 77.5 82.2 -49.2 278 297 A R 0 0 204 -2,-0.5 -192,-0.0 1,-0.2 -2,-0.0 -0.932 360.0 360.0-104.2 112.7 77.6 84.7 -46.4 279 298 A L 0 0 137 -2,-0.7 -1,-0.2 -201,-0.0 -2,-0.0 0.646 360.0 360.0-108.4 360.0 80.9 86.6 -46.8