==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 11-MAR-11 3R1S . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 294 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14911.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 63.6 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 . 37 12.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.7 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-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 . 23 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 76 25.9 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 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 . 1 1 1 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 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 88 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 119.8 78.9 94.7 -12.5 2 2 A E + 0 0 175 1,-0.2 3,-0.0 3,-0.0 0, 0.0 0.683 360.0 6.7 -65.2 -17.6 80.9 95.8 -15.5 3 3 A N S S+ 0 0 75 21,-0.0 21,-2.0 22,-0.0 22,-0.4 0.303 121.2 69.9-146.6 6.5 77.8 95.4 -17.6 4 4 A F - 0 0 18 19,-0.2 19,-0.2 20,-0.1 2,-0.1 -0.480 54.9-145.8-121.1-169.8 74.9 94.7 -15.3 5 5 A Q - 0 0 96 -2,-0.2 17,-1.1 17,-0.1 2,-0.0 -0.619 29.0-129.7-160.7 89.3 72.6 96.0 -12.6 6 6 A K E -A 21 0A 95 15,-0.2 15,-0.3 1,-0.2 3,-0.1 -0.215 20.1-172.4 -47.7 113.1 71.5 93.4 -9.9 7 7 A V E - 0 0 69 13,-2.9 2,-0.3 1,-0.4 14,-0.2 0.774 64.4 -51.0 -78.9 -28.4 67.8 93.7 -9.7 8 8 A E E -A 20 0A 112 12,-1.3 12,-2.7 -3,-0.0 2,-0.7 -0.906 61.2 -78.4 168.3 169.1 67.8 91.4 -6.7 9 9 A K E -A 19 0A 107 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.820 33.6-169.8 -92.7 113.2 69.0 88.1 -5.3 10 10 A I E - 0 0 87 8,-1.6 2,-0.2 -2,-0.7 -1,-0.2 0.999 53.7 -72.3 -64.4 -65.5 66.9 85.3 -6.7 11 11 A G E -A 18 0A 27 7,-1.0 7,-2.0 5,-0.1 2,-0.5 -0.799 50.8 -66.5-164.3-154.0 68.3 82.6 -4.4 12 12 A E E -A 17 0A 89 5,-0.2 5,-0.2 -2,-0.2 145,-0.1 -0.814 49.9-161.6-124.3 90.0 71.2 80.3 -3.5 13 13 A G - 0 0 16 3,-1.5 5,-0.0 -2,-0.5 4,-0.0 0.157 35.7 -97.8 -59.8-179.0 71.8 77.8 -6.3 14 14 A T S S+ 0 0 22 1,-0.2 140,-0.1 142,-0.1 -1,-0.1 0.658 125.3 33.7 -77.2 -17.1 73.7 74.5 -6.0 15 15 A Y S S- 0 0 29 1,-0.4 21,-1.0 21,-0.1 2,-0.3 0.739 130.4 -50.7-105.9 -35.8 76.8 76.2 -7.5 16 16 A G S S- 0 0 3 19,-0.2 -3,-1.5 20,-0.1 -1,-0.4 -0.973 77.3 -38.2-179.2-172.2 76.4 79.7 -6.2 17 17 A V E -A 12 0A 21 -2,-0.3 17,-2.0 -5,-0.2 2,-0.4 -0.414 50.2-147.8 -71.2 146.4 74.2 82.7 -5.7 18 18 A V E -AB 11 33A 25 -7,-2.0 -8,-1.6 15,-0.2 -7,-1.0 -0.963 13.4-169.3-119.1 133.7 71.8 83.7 -8.5 19 19 A Y E -AB 9 32A 36 13,-3.0 13,-3.6 -2,-0.4 2,-0.5 -0.885 24.1-131.3-121.6 151.8 70.8 87.2 -9.3 20 20 A K E +AB 8 31A 42 -12,-2.7 -13,-2.9 -2,-0.3 -12,-1.3 -0.876 44.7 176.2 -94.8 130.4 68.1 88.7 -11.5 21 21 A A E -AB 6 30A 0 9,-3.2 9,-3.5 -2,-0.5 2,-0.5 -0.965 30.3-137.7-141.0 157.8 70.0 91.3 -13.5 22 22 A R E - B 0 29A 103 -17,-1.1 2,-0.5 -2,-0.3 7,-0.2 -0.964 24.2-125.8-117.5 128.9 69.6 93.8 -16.2 23 23 A N > - 0 0 24 5,-3.2 4,-2.3 -2,-0.5 -19,-0.2 -0.600 17.8-145.6 -70.9 118.7 72.2 94.3 -18.9 24 24 A K T 4 S+ 0 0 124 -21,-2.0 -1,-0.2 -2,-0.5 -20,-0.1 0.841 93.7 37.2 -55.9 -37.0 72.9 98.1 -18.9 25 25 A L T 4 S+ 0 0 151 -22,-0.4 -1,-0.1 1,-0.1 -21,-0.1 0.978 128.1 28.8 -79.4 -65.3 73.4 98.3 -22.7 26 26 A T T 4 S- 0 0 95 1,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.784 93.1-138.5 -67.5 -28.7 70.9 95.9 -24.1 27 27 A G < + 0 0 30 -4,-2.3 -3,-0.1 1,-0.3 -1,-0.1 0.493 49.7 151.3 80.9 1.9 68.5 96.4 -21.3 28 28 A E - 0 0 83 -6,-0.1 -5,-3.2 -5,-0.1 2,-0.5 -0.380 44.8-131.6 -69.6 145.0 67.7 92.7 -21.3 29 29 A V E +B 22 0A 68 -7,-0.2 50,-0.7 -3,-0.1 -7,-0.2 -0.868 38.5 165.3 -99.4 126.7 66.7 91.1 -18.0 30 30 A V E -BC 21 78A 0 -9,-3.5 -9,-3.2 -2,-0.5 2,-0.5 -0.803 40.9-109.6-135.4 172.5 68.7 87.9 -17.2 31 31 A A E -BC 20 77A 12 46,-2.5 46,-2.8 -2,-0.2 2,-0.5 -0.949 33.0-160.2-107.0 127.2 69.5 85.4 -14.5 32 32 A L E -BC 19 76A 3 -13,-3.6 -13,-3.0 -2,-0.5 2,-0.5 -0.941 5.7-169.1-114.6 121.1 73.2 85.7 -13.4 33 33 A K E -BC 18 75A 6 42,-2.6 42,-2.7 -2,-0.5 2,-0.6 -0.950 10.8-152.2-113.7 123.7 74.8 82.8 -11.6 34 34 A K E - C 0 74A 62 -17,-2.0 2,-0.3 -2,-0.5 40,-0.2 -0.841 23.7-135.0 -90.9 119.6 78.2 83.3 -10.0 35 35 A I 0 0 23 38,-3.5 38,-0.5 -2,-0.6 -19,-0.2 -0.572 360.0 360.0 -83.8 140.9 79.9 79.9 -9.9 36 36 A R 0 0 151 -21,-1.0 -1,-0.1 -2,-0.3 -20,-0.1 0.954 360.0 360.0 -56.1 360.0 81.7 78.6 -6.8 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 41 A T 0 0 111 0, 0.0 -2,-0.0 0, 0.0 34,-0.0 0.000 360.0 360.0 360.0 -38.4 86.9 78.5 -6.6 39 42 A E - 0 0 195 33,-0.0 33,-0.1 0, 0.0 -3,-0.0 0.243 360.0 -14.7-148.9 10.3 90.7 79.1 -6.9 40 43 A G S S- 0 0 49 31,-0.1 31,-0.1 2,-0.0 32,-0.0 0.290 85.7-114.5 171.8 -17.8 91.3 79.2 -10.7 41 44 A V - 0 0 19 1,-0.1 5,-0.1 -5,-0.1 30,-0.0 0.932 36.9-102.6 61.7 99.2 88.4 77.8 -12.6 42 45 A P >> - 0 0 82 0, 0.0 4,-1.5 0, 0.0 3,-1.1 -0.258 19.8-141.7 -52.6 124.7 89.4 74.5 -14.4 43 46 A S H 3> S+ 0 0 62 1,-0.3 4,-1.6 2,-0.2 5,-0.2 0.752 101.9 65.7 -60.6 -23.2 89.8 75.2 -18.1 44 47 A T H 3> S+ 0 0 79 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.881 102.5 47.4 -65.5 -37.0 88.2 71.8 -18.7 45 48 A A H <> S+ 0 0 3 -3,-1.1 4,-2.7 2,-0.2 5,-0.3 0.889 107.1 54.1 -72.3 -41.9 85.0 73.2 -17.2 46 49 A I H X S+ 0 0 34 -4,-1.5 4,-2.2 1,-0.2 -1,-0.2 0.869 109.3 49.0 -63.0 -35.9 85.0 76.5 -19.2 47 50 A R H X S+ 0 0 158 -4,-1.6 4,-1.2 2,-0.2 -1,-0.2 0.926 113.5 45.6 -69.6 -44.7 85.3 74.6 -22.5 48 51 A E H X S+ 0 0 47 -4,-1.5 4,-0.9 2,-0.2 3,-0.4 0.913 114.7 47.3 -64.2 -44.6 82.5 72.1 -21.7 49 52 A I H >< S+ 0 0 0 -4,-2.7 3,-1.1 1,-0.2 4,-0.5 0.920 107.1 58.2 -62.8 -43.8 80.2 74.9 -20.4 50 53 A S H >< S+ 0 0 45 -4,-2.2 3,-0.9 1,-0.3 -1,-0.2 0.795 99.7 58.2 -57.3 -30.5 80.9 77.0 -23.5 51 54 A L H >< S+ 0 0 128 -4,-1.2 3,-1.7 -3,-0.4 -1,-0.3 0.823 94.5 65.7 -69.4 -30.4 79.6 74.1 -25.7 52 55 A L G X< S+ 0 0 24 -3,-1.1 3,-1.6 -4,-0.9 11,-0.4 0.666 82.7 76.4 -66.4 -15.7 76.3 74.3 -23.9 53 56 A K G < S+ 0 0 52 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.748 93.1 53.1 -65.8 -22.6 75.8 77.8 -25.4 54 57 A E G < S+ 0 0 148 -3,-1.7 2,-1.1 -4,-0.2 -1,-0.3 0.338 83.9 97.5 -94.4 7.5 75.0 76.1 -28.7 55 58 A L < + 0 0 18 -3,-1.6 2,-0.4 8,-0.1 8,-0.2 -0.641 52.3 161.8 -97.7 77.0 72.3 73.9 -27.1 56 59 A N + 0 0 87 -2,-1.1 5,-0.1 6,-0.1 -3,-0.0 -0.845 5.7 143.3-106.0 136.3 69.0 75.7 -27.9 57 60 A H > - 0 0 29 3,-0.4 3,-1.9 -2,-0.4 54,-0.0 -0.952 58.1-108.4-157.8 149.4 65.5 74.3 -27.8 58 61 A P T 3 S+ 0 0 85 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.698 118.6 48.4 -59.8 -18.5 62.2 75.9 -26.7 59 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.7 48,-0.1 2,-0.4 0.126 96.7 81.5-110.4 20.1 62.2 73.8 -23.5 60 63 A I B < S-e 140 0B 7 -3,-1.9 -3,-0.4 79,-0.3 2,-0.3 -0.995 86.8-115.9-124.3 126.2 65.7 74.4 -22.4 61 64 A V - 0 0 10 79,-2.6 81,-0.2 -2,-0.4 82,-0.1 -0.460 41.7-114.4 -61.2 120.7 66.6 77.6 -20.5 62 65 A K - 0 0 69 -2,-0.3 16,-2.3 1,-0.1 2,-0.9 -0.359 15.1-143.5 -64.3 127.6 69.0 79.4 -22.9 63 66 A L E -D 77 0A 10 -11,-0.4 14,-0.3 14,-0.2 3,-0.1 -0.838 22.8-179.5 -90.4 106.7 72.6 79.8 -21.7 64 67 A L E - 0 0 40 12,-2.2 2,-0.3 -2,-0.9 13,-0.2 0.872 56.8 -0.9 -76.6 -41.8 73.4 83.3 -23.1 65 68 A D E -D 76 0A 84 11,-1.6 11,-3.1 2,-0.0 2,-0.6 -0.999 45.1-150.0-155.4 151.3 76.9 83.7 -21.9 66 69 A V E -D 75 0A 24 -2,-0.3 2,-0.7 9,-0.2 9,-0.2 -0.986 26.7-162.6-119.3 112.5 79.8 82.2 -20.0 67 70 A I E +D 74 0A 45 7,-2.9 7,-2.3 -2,-0.6 2,-0.7 -0.890 16.0 176.1-108.7 116.3 81.9 84.9 -18.5 68 71 A H E +D 73 0A 91 -2,-0.7 2,-0.3 5,-0.2 5,-0.2 -0.890 31.5 129.7-116.3 94.3 85.4 84.1 -17.4 69 72 A T E > +D 72 0A 81 3,-1.2 3,-3.4 -2,-0.7 -2,-0.0 -0.960 61.7 19.3-143.1 159.0 86.9 87.4 -16.2 70 73 A E T 3 S- 0 0 155 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.792 127.6 -70.4 49.2 28.6 88.8 88.6 -13.1 71 74 A N T 3 S+ 0 0 125 1,-0.2 -1,-0.3 -31,-0.1 2,-0.3 0.660 112.1 115.6 64.8 17.2 89.4 84.9 -12.5 72 75 A K E < - D 0 69A 108 -3,-3.4 -3,-1.2 -33,-0.1 2,-0.5 -0.737 59.4-134.2-113.2 163.5 85.7 84.4 -11.7 73 76 A L E + D 0 68A 4 -38,-0.5 -38,-3.5 -2,-0.3 2,-0.4 -0.969 22.8 174.1-125.3 122.3 82.9 82.5 -13.5 74 77 A Y E -CD 34 67A 43 -7,-2.3 -7,-2.9 -2,-0.5 2,-0.5 -0.963 16.0-154.7-124.9 140.8 79.5 83.8 -14.2 75 78 A L E -CD 33 66A 0 -42,-2.7 -42,-2.6 -2,-0.4 2,-0.6 -0.961 8.9-154.2-115.0 129.0 76.8 82.1 -16.3 76 79 A V E -CD 32 65A 4 -11,-3.1 -12,-2.2 -2,-0.5 -11,-1.6 -0.929 19.0-179.7-108.1 121.6 74.2 84.3 -17.9 77 80 A F E -CD 31 63A 18 -46,-2.8 -46,-2.5 -2,-0.6 -14,-0.2 -0.827 36.3 -96.8-118.7 156.2 70.8 82.6 -18.5 78 81 A E E -C 30 0A 45 -16,-2.3 2,-0.4 -2,-0.3 -48,-0.2 -0.387 51.2-117.3 -64.1 149.2 67.5 83.7 -20.1 79 82 A F - 0 0 43 -50,-0.7 2,-0.4 -18,-0.0 -1,-0.1 -0.768 31.0-178.4 -99.4 136.9 65.2 84.8 -17.3 80 83 A L - 0 0 17 -2,-0.4 53,-0.1 53,-0.1 52,-0.0 -0.979 26.7-132.7-127.9 142.9 61.8 83.1 -16.3 81 84 A H S S+ 0 0 107 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.639 77.3 21.9 -72.8 -20.1 59.7 84.4 -13.5 82 85 A Q E -F 132 0B 13 50,-1.2 50,-2.7 4,-0.0 2,-0.3 -0.991 60.5-138.6-149.8 156.7 58.8 81.3 -11.6 83 86 A D E > -F 131 0B 47 -2,-0.3 4,-2.0 48,-0.3 48,-0.2 -0.731 32.1-112.1-110.5 163.4 59.9 77.7 -10.9 84 87 A L H > S+ 0 0 0 46,-2.7 4,-2.8 43,-1.1 5,-0.2 0.793 113.0 62.0 -64.8 -29.4 57.7 74.6 -10.7 85 88 A K H > S+ 0 0 100 42,-0.8 4,-2.0 45,-0.3 -1,-0.2 0.957 108.8 41.2 -62.2 -48.3 58.4 74.2 -6.9 86 89 A K H > S+ 0 0 117 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.912 114.4 53.1 -65.2 -40.7 56.8 77.6 -6.2 87 90 A F H X S+ 0 0 8 -4,-2.0 4,-1.3 1,-0.2 -2,-0.2 0.903 107.9 50.2 -62.1 -42.2 54.0 76.9 -8.6 88 91 A M H < S+ 0 0 19 -4,-2.8 3,-0.4 2,-0.2 -1,-0.2 0.926 110.6 49.5 -63.0 -42.5 53.2 73.5 -7.0 89 92 A D H >< S+ 0 0 103 -4,-2.0 3,-1.2 1,-0.2 4,-0.2 0.907 111.1 49.9 -62.0 -40.6 53.1 75.1 -3.6 90 93 A A H 3< S+ 0 0 79 -4,-2.4 3,-0.3 1,-0.3 -1,-0.2 0.735 114.2 45.3 -69.0 -22.2 50.8 77.9 -5.0 91 94 A S T 3X S+ 0 0 16 -4,-1.3 4,-3.3 -3,-0.4 -1,-0.3 0.240 81.7 110.3-104.0 11.4 48.5 75.2 -6.5 92 95 A A T <4 S+ 0 0 49 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.1 0.807 73.2 51.9 -55.5 -39.7 48.6 73.0 -3.4 93 96 A L T 4 S+ 0 0 169 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.883 128.9 16.1 -68.5 -40.8 44.9 73.6 -2.4 94 97 A T T 4 S- 0 0 115 -3,-0.2 -2,-0.2 3,-0.0 -1,-0.1 0.599 103.8-127.9-109.6 -16.6 43.4 72.7 -5.7 95 98 A G < - 0 0 7 -4,-3.3 -3,-0.1 -7,-0.2 99,-0.1 0.253 35.8 -68.1 80.6 148.9 46.2 70.8 -7.5 96 99 A I - 0 0 11 97,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.581 64.2-105.4 -70.7 130.4 47.6 71.5 -10.9 97 100 A P >> - 0 0 79 0, 0.0 4,-2.1 0, 0.0 3,-1.0 -0.287 24.9-118.5 -58.8 143.1 44.9 70.6 -13.5 98 101 A L H 3> S+ 0 0 67 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.859 112.4 57.0 -51.0 -42.7 45.6 67.3 -15.3 99 102 A P H 3> S+ 0 0 70 0, 0.0 4,-1.9 0, 0.0 188,-0.4 0.868 110.9 43.8 -58.1 -36.1 45.7 69.0 -18.7 100 103 A L H <> S+ 0 0 4 -3,-1.0 4,-2.6 2,-0.2 -2,-0.2 0.831 111.0 53.4 -76.9 -36.2 48.5 71.3 -17.5 101 104 A I H X S+ 0 0 5 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.953 112.1 46.4 -61.2 -47.6 50.4 68.5 -15.8 102 105 A K H X S+ 0 0 13 -4,-2.9 4,-2.8 2,-0.2 -2,-0.2 0.905 111.4 50.8 -62.2 -42.1 50.3 66.6 -19.1 103 106 A S H X S+ 0 0 4 -4,-1.9 4,-2.6 -5,-0.2 -1,-0.2 0.948 112.9 46.1 -60.9 -48.1 51.4 69.7 -21.1 104 107 A Y H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.925 113.3 48.3 -61.0 -46.7 54.3 70.3 -18.7 105 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.936 112.0 50.1 -59.9 -45.1 55.4 66.6 -18.7 106 109 A F H X S+ 0 0 53 -4,-2.8 4,-1.8 1,-0.2 -2,-0.2 0.919 112.9 46.5 -58.5 -46.2 55.2 66.5 -22.6 107 110 A Q H X S+ 0 0 12 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.901 111.1 50.9 -64.6 -43.3 57.3 69.7 -22.9 108 111 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.890 109.5 51.5 -62.9 -38.3 59.9 68.5 -20.4 109 112 A L H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 -1,-0.2 0.881 108.0 51.6 -67.3 -35.7 60.2 65.2 -22.3 110 113 A Q H X S+ 0 0 63 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.928 111.1 49.2 -64.4 -41.2 60.8 67.1 -25.5 111 114 A G H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.930 113.8 44.8 -61.8 -46.5 63.5 69.0 -23.7 112 115 A L H X S+ 0 0 0 -4,-2.9 4,-3.1 2,-0.2 5,-0.3 0.932 109.7 54.8 -64.6 -45.1 65.1 65.8 -22.4 113 116 A A H X S+ 0 0 24 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.915 110.6 48.0 -55.5 -41.4 64.8 64.1 -25.8 114 117 A F H X S+ 0 0 46 -4,-2.2 4,-0.9 -5,-0.2 -2,-0.2 0.967 114.3 43.2 -63.6 -53.8 66.7 67.0 -27.3 115 118 A C H ><>S+ 0 0 0 -4,-2.4 5,-2.7 1,-0.2 3,-0.9 0.934 115.0 50.1 -58.1 -47.2 69.5 67.1 -24.7 116 119 A H H ><5S+ 0 0 28 -4,-3.1 3,-1.6 1,-0.3 -1,-0.2 0.849 105.1 56.0 -62.3 -35.1 69.9 63.4 -24.7 117 120 A S H 3<5S+ 0 0 68 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.726 109.5 49.0 -69.5 -18.8 70.1 63.2 -28.5 118 121 A H T <<5S- 0 0 82 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.170 122.2-109.5-102.7 14.8 73.0 65.7 -28.2 119 122 A R T < 5S+ 0 0 200 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.808 75.1 134.8 62.1 34.4 74.6 63.5 -25.5 120 123 A V < - 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0 0 23 -2,-0.3 -9,-0.1 1,-0.1 -10,-0.0 -0.361 28.8-140.3 -60.7 141.6 57.0 64.4 -3.0 199 202 A L S S+ 0 0 26 -11,-0.4 -1,-0.1 1,-0.2 -34,-0.1 0.942 91.0 15.0 -70.6 -47.8 57.1 60.7 -4.0 200 203 A F + 0 0 3 -36,-0.3 2,-2.0 2,-0.1 -1,-0.2 -0.703 69.3 178.8-130.4 77.4 60.4 59.8 -2.2 201 204 A P + 0 0 39 0, 0.0 2,-0.1 0, 0.0 7,-0.0 -0.411 16.6 176.7 -82.4 69.3 61.2 62.5 0.4 202 205 A G - 0 0 3 -2,-2.0 -39,-0.4 1,-0.1 -38,-0.2 -0.394 25.8-161.2 -73.3 147.6 64.4 61.0 1.8 203 206 A D S S+ 0 0 134 1,-0.1 2,-0.3 -2,-0.1 -1,-0.1 0.310 77.9 21.4-111.0 9.0 66.4 62.8 4.4 204 207 A S S > S- 0 0 44 1,-0.1 4,-2.5 -41,-0.0 5,-0.2 -0.948 89.7 -99.6-161.4 162.7 69.6 60.8 3.9 205 208 A E H > S+ 0 0 121 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.924 124.0 43.0 -60.1 -40.9 71.1 58.7 1.1 206 209 A I H > S+ 0 0 82 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.885 113.1 51.1 -73.1 -35.7 70.0 55.4 2.8 207 210 A D H > S+ 0 0 30 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.883 111.0 51.1 -65.7 -36.1 66.6 56.8 3.8 208 211 A Q H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.959 112.3 45.2 -63.8 -50.6 66.1 57.8 0.1 209 212 A L H X S+ 0 0 4 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.926 114.4 48.0 -59.8 -46.2 67.0 54.4 -1.1 210 213 A F H X S+ 0 0 36 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.839 107.1 55.5 -68.6 -30.1 64.8 52.6 1.5 211 214 A R H X S+ 0 0 90 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.908 110.4 47.5 -65.8 -39.4 61.8 54.9 0.7 212 215 A I H >X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 3,-0.7 0.961 113.3 47.8 -63.4 -48.1 62.2 53.8 -3.0 213 216 A F H 3X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.879 107.0 56.4 -60.9 -39.2 62.5 50.2 -1.9 214 217 A R H 3< S+ 0 0 99 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.807 118.1 33.9 -64.5 -27.2 59.4 50.4 0.4 215 218 A T H << S+ 0 0 31 -4,-1.2 28,-2.9 -3,-0.7 -2,-0.2 0.899 130.7 27.7 -93.4 -49.3 57.3 51.6 -2.5 216 219 A L H < S- 0 0 6 -4,-3.1 26,-0.3 26,-0.2 -3,-0.2 0.498 114.8-103.5 -94.0 -3.1 58.7 49.8 -5.6 217 220 A G < - 0 0 6 -4,-1.9 24,-0.2 -5,-0.4 -1,-0.2 0.190 44.5 -68.6 92.7 143.7 60.0 46.8 -3.8 218 221 A T - 0 0 19 22,-2.2 24,-0.1 -4,-0.1 -8,-0.0 -0.511 63.8-117.7 -65.3 125.6 63.6 45.9 -2.9 219 222 A P - 0 0 3 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.300 37.2-178.6 -67.4 151.0 65.2 45.3 -6.3 220 223 A D > - 0 0 72 -3,-0.0 4,-2.5 7,-0.0 7,-0.2 -0.788 46.3 -85.5-136.0-179.4 66.7 41.9 -7.1 221 224 A E T 4 S+ 0 0 82 -2,-0.2 6,-0.0 1,-0.2 5,-0.0 0.724 120.8 61.9 -64.4 -21.3 68.5 40.2 -9.9 222 225 A V T 4 S+ 0 0 121 2,-0.2 -1,-0.2 1,-0.1 0, 0.0 0.981 116.8 24.8 -68.9 -55.1 65.2 39.4 -11.6 223 226 A V T 4 S+ 0 0 67 1,-0.3 44,-0.5 -3,-0.0 -2,-0.2 0.759 136.6 31.5 -83.1 -23.5 63.9 42.9 -12.1 224 227 A W S >< S- 0 0 9 -4,-2.5 3,-2.5 42,-0.1 4,-0.3 -0.693 78.5-151.7-137.9 84.9 67.4 44.5 -12.2 225 228 A P T 3 S+ 0 0 73 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.312 85.7 19.0 -56.7 126.3 70.2 42.3 -13.6 226 229 A G T > S+ 0 0 33 41,-0.0 3,-1.7 4,-0.0 4,-0.3 0.286 85.7 120.8 96.1 -8.8 73.4 43.3 -12.0 227 230 A V G X + 0 0 0 -3,-2.5 3,-1.5 1,-0.3 6,-0.1 0.850 68.7 58.2 -58.6 -36.5 71.9 45.1 -9.0 228 231 A T G 3 S+ 0 0 61 -4,-0.3 -1,-0.3 1,-0.3 -7,-0.0 0.520 104.3 53.8 -73.5 -2.3 73.6 42.9 -6.4 229 232 A S G < S+ 0 0 101 -3,-1.7 -1,-0.3 5,-0.1 -2,-0.2 0.339 78.8 123.8-109.4 3.5 77.0 43.9 -7.8 230 233 A M S X S- 0 0 36 -3,-1.5 3,-1.8 -4,-0.3 -57,-0.1 -0.361 75.7-108.9 -64.8 147.4 76.5 47.6 -7.6 231 234 A P T 3 S+ 0 0 62 0, 0.0 -58,-0.2 0, 0.0 -1,-0.1 0.827 114.0 30.1 -44.5 -48.8 79.2 49.4 -5.5 232 235 A D T 3 S+ 0 0 77 -60,-2.9 2,-0.2 2,-0.1 -59,-0.2 0.238 87.7 124.1-102.7 14.9 77.0 50.3 -2.5 233 236 A Y < - 0 0 31 -3,-1.8 -5,-0.0 -61,-0.4 3,-0.0 -0.528 41.8-164.5 -74.0 140.7 74.6 47.3 -2.6 234 237 A K > - 0 0 107 -2,-0.2 3,-2.3 1,-0.1 -2,-0.1 -0.996 24.9-140.9-129.1 130.1 74.5 45.4 0.6 235 238 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.751 101.8 69.3 -58.9 -19.5 73.0 41.9 0.9 236 239 A S T 3 + 0 0 102 2,-0.0 3,-0.1 -3,-0.0 -3,-0.0 0.438 67.0 123.4 -80.2 -0.9 71.7 43.1 4.3 237 240 A F S < S- 0 0 14 -3,-2.3 -19,-0.0 1,-0.1 -4,-0.0 -0.372 72.7-107.9 -58.6 137.4 69.2 45.5 2.7 238 241 A P - 0 0 57 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.326 28.4-122.5 -65.0 155.1 65.7 44.7 4.0 239 242 A K - 0 0 169 -3,-0.1 2,-0.3 -22,-0.1 -25,-0.0 -0.852 32.9-178.1-106.0 104.5 63.4 43.0 1.5 240 243 A W - 0 0 78 -2,-0.8 -22,-2.2 -27,-0.0 2,-0.2 -0.754 25.8-120.3-100.1 145.9 60.2 45.0 1.0 241 244 A A - 0 0 79 -2,-0.3 -24,-0.4 -24,-0.2 2,-0.1 -0.549 36.4-100.2 -81.2 150.4 57.4 43.9 -1.3 242 245 A R - 0 0 123 -26,-0.3 -26,-0.2 -2,-0.2 2,-0.2 -0.462 36.4-127.3 -71.3 142.5 56.4 46.2 -4.2 243 246 A Q - 0 0 70 -28,-2.9 2,-0.3 -2,-0.1 -1,-0.1 -0.526 30.4 -94.6 -87.0 157.4 53.3 48.3 -3.6 244 247 A D >> - 0 0 104 -2,-0.2 3,-2.0 1,-0.2 4,-0.6 -0.549 30.0-133.8 -71.0 130.9 50.4 48.4 -6.0 245 248 A F H >> S+ 0 0 25 -2,-0.3 4,-1.4 1,-0.3 3,-1.2 0.825 101.8 68.7 -56.3 -31.8 50.9 51.3 -8.3 246 249 A S H 34 S+ 0 0 45 1,-0.3 -1,-0.3 2,-0.2 6,-0.1 0.712 100.2 49.2 -61.3 -20.2 47.2 52.4 -7.9 247 250 A K H <4 S+ 0 0 129 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.625 104.8 60.8 -92.9 -15.1 48.1 53.3 -4.3 248 251 A V H << S+ 0 0 25 -3,-1.2 -2,-0.2 -4,-0.6 -3,-0.1 0.920 119.8 13.7 -80.3 -47.2 51.1 55.4 -5.2 249 252 A V S >< S- 0 0 0 -4,-1.4 3,-2.4 3,-0.1 -1,-0.2 -0.218 91.4-159.9-126.9 49.3 49.7 58.1 -7.4 250 253 A P T 3 + 0 0 65 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.401 68.2 21.7 -66.9 148.6 45.9 58.0 -7.0 251 254 A P T 3 S+ 0 0 127 0, 0.0 -5,-0.1 0, 0.0 -4,-0.1 -0.754 87.7 124.8-100.7 37.6 43.7 59.1 -8.6 252 255 A L < - 0 0 9 -3,-2.4 -3,-0.1 1,-0.1 5,-0.0 -0.274 62.2-115.6 -56.6 138.0 45.9 59.1 -11.8 253 256 A D > - 0 0 60 1,-0.1 4,-2.7 -3,-0.1 3,-0.4 -0.198 29.1 -97.2 -72.5 166.2 44.4 57.1 -14.7 254 257 A E H > S+ 0 0 116 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.779 122.9 56.0 -56.7 -32.5 45.9 53.9 -16.2 255 258 A D H > S+ 0 0 74 2,-0.2 4,-2.3 1,-0.2 27,-0.3 0.944 112.6 43.5 -63.7 -46.0 47.5 55.8 -19.1 256 259 A G H > S+ 0 0 0 -3,-0.4 4,-2.8 2,-0.2 -2,-0.2 0.923 115.0 47.5 -63.7 -46.6 49.3 58.0 -16.5 257 260 A R H X S+ 0 0 65 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.886 110.8 53.3 -63.0 -38.8 50.2 55.1 -14.2 258 261 A S H X S+ 0 0 38 -4,-2.4 4,-1.7 -5,-0.3 -2,-0.2 0.952 111.8 43.8 -61.5 -49.5 51.5 53.1 -17.1 259 262 A L H X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.2 3,-0.2 0.939 114.0 50.7 -62.3 -44.9 53.8 55.9 -18.3 260 263 A L H >X S+ 0 0 0 -4,-2.8 4,-1.4 1,-0.2 3,-0.5 0.928 106.6 54.3 -59.8 -44.2 55.0 56.6 -14.7 261 264 A S H 3< S+ 0 0 31 -4,-2.8 -1,-0.2 1,-0.2 3,-0.2 0.875 108.8 49.5 -58.4 -36.0 55.7 52.9 -14.2 262 265 A Q H >< S+ 0 0 65 -4,-1.7 10,-2.3 1,-0.2 3,-0.6 0.784 109.2 51.0 -73.6 -25.9 58.0 52.9 -17.3 263 266 A M H << S+ 0 0 0 -4,-1.5 -76,-0.3 -3,-0.5 -1,-0.2 0.670 112.9 47.9 -81.2 -18.3 59.8 56.0 -16.1 264 267 A L T 3< S+ 0 0 2 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.112 74.2 137.8-110.1 19.1 60.5 54.4 -12.7 265 268 A H < - 0 0 65 -3,-0.6 6,-0.2 1,-0.1 -3,-0.1 -0.424 54.3-134.6 -62.0 140.7 61.7 51.0 -13.8 266 269 A Y S S+ 0 0 15 -50,-0.1 -97,-0.2 4,-0.1 -1,-0.1 0.949 88.6 74.7 -63.3 -50.3 64.7 50.0 -11.6 267 270 A D S >> S- 0 0 14 -44,-0.5 3,-2.0 1,-0.2 4,-1.8 -0.521 75.7-148.6 -67.9 114.4 66.9 48.8 -14.5 268 271 A P T 34 S+ 0 0 22 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.816 98.4 57.8 -54.1 -28.9 68.2 52.0 -16.2 269 272 A N T 34 S+ 0 0 147 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.700 108.0 43.9 -76.8 -18.2 68.2 49.9 -19.4 270 273 A K T <4 S+ 0 0 95 -3,-2.0 -1,-0.2 2,-0.1 3,-0.1 0.702 89.3 108.2 -95.0 -22.0 64.5 49.1 -19.1 271 274 A R S < S- 0 0 13 -4,-1.8 -8,-0.2 -6,-0.2 -9,-0.1 -0.277 81.5-103.5 -57.6 135.5 63.5 52.6 -18.2 272 275 A I - 0 0 20 -10,-2.3 2,-0.1 -13,-0.2 -1,-0.1 -0.250 32.2-123.2 -62.6 145.8 61.7 54.4 -21.0 273 276 A S > - 0 0 57 1,-0.1 4,-2.6 -3,-0.1 5,-0.2 -0.475 21.1-114.1 -85.4 164.5 63.5 56.9 -23.1 274 277 A A H > S+ 0 0 3 2,-0.2 4,-1.9 1,-0.2 -161,-0.1 0.932 118.0 51.6 -64.1 -42.4 62.3 60.5 -23.5 275 278 A K H > S+ 0 0 167 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.921 112.9 44.0 -60.1 -45.4 61.6 59.9 -27.2 276 279 A A H >4 S+ 0 0 46 1,-0.2 3,-1.1 2,-0.2 4,-0.3 0.887 109.1 57.3 -67.9 -37.9 59.6 56.8 -26.5 277 280 A A H >< S+ 0 0 0 -4,-2.6 3,-1.9 1,-0.3 6,-0.2 0.878 97.5 62.5 -60.6 -37.2 57.7 58.4 -23.6 278 281 A L H 3< S+ 0 0 42 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.775 103.1 50.5 -58.9 -26.4 56.5 61.2 -26.0 279 282 A A T << S+ 0 0 82 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.443 82.5 122.7 -91.5 -2.2 54.7 58.5 -28.0 280 283 A H S X S- 0 0 18 -3,-1.9 3,-2.2 -4,-0.3 4,-0.1 -0.326 75.3-116.9 -63.6 143.1 52.9 57.0 -24.9 281 284 A P G > S+ 0 0 81 0, 0.0 3,-2.0 0, 0.0 4,-0.3 0.703 107.6 79.0 -52.2 -22.6 49.1 56.9 -25.1 282 285 A F G 3 S+ 0 0 0 -27,-0.3 3,-0.5 1,-0.3 -26,-0.1 0.842 92.7 50.3 -56.3 -32.5 49.0 59.2 -22.1 283 286 A F G X S+ 0 0 11 -3,-2.2 3,-1.7 -6,-0.2 -1,-0.3 0.321 75.5 108.0 -90.9 9.3 49.8 62.1 -24.5 284 287 A Q T < S+ 0 0 159 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.894 91.8 30.3 -52.6 -42.8 47.0 61.3 -27.0 285 288 A D T 3 S+ 0 0 90 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.066 87.0 150.4-107.5 26.3 45.0 64.3 -25.9 286 289 A V < + 0 0 41 -3,-1.7 2,-0.2 -184,-0.1 -186,-0.1 -0.239 15.1 168.7 -62.2 144.4 47.8 66.6 -24.9 287 290 A T - 0 0 82 -188,-0.4 -2,-0.0 2,-0.0 -1,-0.0 -0.780 38.5-109.7-141.0-178.6 47.2 70.4 -25.2 288 291 A K - 0 0 129 -2,-0.2 -188,-0.1 -185,-0.0 -151,-0.1 -0.719 37.9-174.6-126.5 83.5 48.9 73.5 -24.1 289 292 A P - 0 0 36 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.223 27.2-115.6 -71.3 162.5 46.9 75.3 -21.4 290 293 A V - 0 0 114 -154,-0.0 2,-0.1 3,-0.0 -155,-0.1 -0.863 30.8-135.4 -99.0 129.1 47.7 78.7 -19.9 291 294 A P - 0 0 13 0, 0.0 2,-1.2 0, 0.0 -155,-0.1 -0.508 17.4-114.1 -84.3 159.0 48.5 78.5 -16.2 292 295 A H - 0 0 143 -2,-0.1 2,-0.5 2,-0.0 -158,-0.0 -0.785 45.9-178.8 -89.9 98.1 47.2 81.0 -13.6 293 296 A L - 0 0 9 -2,-1.2 2,-0.6 -159,-0.1 -159,-0.0 -0.883 17.9-165.1-106.0 127.0 50.5 82.6 -12.7 294 297 A R 0 0 179 -2,-0.5 -2,-0.0 1,-0.1 0, 0.0 -0.944 360.0 360.0-112.3 112.3 50.6 85.4 -10.1 295 298 A L 0 0 131 -2,-0.6 -1,-0.1 -213,-0.0 -2,-0.0 0.698 360.0 360.0-102.4 360.0 53.9 87.2 -10.2