==== 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 25-MAR-11 3R9N . 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) . 14755.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 64.5 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 . 16 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.1 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 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 0 191 0, 0.0 23,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -33.5 105.4 94.5 -48.5 2 2 A E + 0 0 154 1,-0.2 3,-0.0 3,-0.0 0, 0.0 0.927 360.0 16.4 -59.8 -42.5 107.7 95.6 -51.3 3 3 A N S S+ 0 0 80 21,-0.1 21,-2.2 20,-0.0 22,-0.5 0.479 129.6 39.7-111.4 -3.4 105.5 94.0 -53.9 4 4 A F E -A 23 0A 24 19,-0.2 2,-0.4 20,-0.1 19,-0.2 -0.860 63.4-133.9-138.8 171.6 102.2 93.5 -52.0 5 5 A Q E -A 22 0A 86 17,-1.5 17,-2.4 -2,-0.3 2,-0.3 -0.994 29.4-129.6-129.5 118.1 99.9 95.1 -49.5 6 6 A K E -A 21 0A 151 -2,-0.4 15,-0.2 15,-0.2 3,-0.1 -0.563 23.6-178.5 -72.6 129.6 98.7 92.8 -46.7 7 7 A V E - 0 0 63 13,-3.2 2,-0.3 1,-0.4 14,-0.2 0.873 64.6 -46.2 -89.5 -49.0 95.0 93.0 -46.2 8 8 A E E -A 20 0A 104 12,-1.5 12,-3.2 0, 0.0 -1,-0.4 -0.947 55.4 -92.8-176.7 157.0 94.9 90.5 -43.3 9 9 A K E -A 19 0A 121 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.657 37.1-176.3 -76.5 136.4 96.2 87.2 -42.1 10 10 A I E - 0 0 74 8,-3.0 2,-0.3 1,-0.3 9,-0.2 0.625 50.9 -41.7-111.5 -14.0 93.6 84.7 -43.1 11 11 A G E -A 18 0A 22 7,-1.5 7,-2.8 2,-0.0 2,-0.7 -0.981 53.5 -84.0 170.9 175.4 95.0 81.5 -41.6 12 12 A E E -A 17 0A 99 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.931 45.8-164.6-107.4 112.0 97.8 79.1 -40.7 13 13 A G - 0 0 25 3,-2.3 3,-0.5 -2,-0.7 -2,-0.0 -0.347 38.1 -93.2 -90.0 175.8 98.6 76.8 -43.6 14 14 A T S S+ 0 0 68 1,-0.2 3,-0.1 -2,-0.1 -1,-0.1 0.834 125.4 30.7 -55.3 -34.3 100.5 73.5 -43.7 15 15 A Y S S- 0 0 37 1,-0.3 21,-3.9 21,-0.1 2,-0.3 0.466 128.6 -50.1-108.4 -2.1 103.7 75.4 -44.6 16 16 A G S S- 0 0 5 -3,-0.5 -3,-2.3 19,-0.2 -1,-0.3 -0.930 81.6 -30.8 156.4-178.2 103.3 78.8 -43.0 17 17 A V E -A 12 0A 19 -2,-0.3 17,-2.4 -5,-0.2 2,-0.4 -0.328 50.1-149.1 -66.7 145.8 101.0 81.8 -42.6 18 18 A V E -AB 11 33A 18 -7,-2.8 -8,-3.0 15,-0.2 -7,-1.5 -0.976 15.5-170.1-118.7 130.6 98.6 82.7 -45.4 19 19 A Y E -AB 9 32A 54 13,-3.0 13,-3.2 -2,-0.4 2,-0.6 -0.859 27.9-125.8-120.1 155.6 97.5 86.3 -46.0 20 20 A K E +AB 8 31A 38 -12,-3.2 -13,-3.2 -2,-0.3 -12,-1.5 -0.872 49.5 174.1 -92.9 125.8 94.9 88.0 -48.1 21 21 A A E -AB 6 30A 0 9,-2.6 9,-2.7 -2,-0.6 2,-0.5 -0.916 32.8-132.5-136.7 164.1 97.0 90.5 -50.1 22 22 A R E -AB 5 29A 101 -17,-2.4 -17,-1.5 -2,-0.3 2,-0.3 -0.973 27.4-122.3-119.9 125.2 96.8 93.0 -52.8 23 23 A N E > -A 4 0A 33 5,-3.0 4,-2.5 -2,-0.5 -19,-0.2 -0.492 17.7-144.1 -65.3 125.2 99.4 93.1 -55.7 24 24 A K T 4 S+ 0 0 128 -21,-2.2 -1,-0.1 -2,-0.3 -20,-0.1 0.870 95.8 39.7 -59.5 -41.2 101.0 96.5 -55.6 25 25 A L T 4 S+ 0 0 165 -22,-0.5 -1,-0.2 1,-0.1 -21,-0.1 0.902 129.3 25.2 -77.8 -44.0 101.3 96.7 -59.4 26 26 A T T 4 S- 0 0 84 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.660 89.3-131.7 -97.2 -20.5 98.0 95.1 -60.5 27 27 A G < + 0 0 34 -4,-2.5 -3,-0.1 1,-0.3 2,-0.1 0.475 55.0 149.0 80.5 1.0 95.7 95.7 -57.6 28 28 A E - 0 0 85 -6,-0.1 -5,-3.0 -5,-0.1 2,-0.5 -0.385 46.2-129.2 -72.8 146.6 94.6 92.1 -57.7 29 29 A V E +B 22 0A 47 -7,-0.2 46,-0.6 -3,-0.1 2,-0.3 -0.836 38.3 165.3 -96.9 130.7 93.6 90.4 -54.5 30 30 A V E -BC 21 74A 1 -9,-2.7 -9,-2.6 -2,-0.5 2,-0.7 -0.842 44.0-107.2-138.5 170.8 95.4 87.0 -53.8 31 31 A A E -BC 20 73A 10 42,-2.7 42,-2.8 -2,-0.3 2,-0.6 -0.941 38.0-159.4-102.2 114.5 96.1 84.4 -51.2 32 32 A L E -BC 19 72A 15 -13,-3.2 -13,-3.0 -2,-0.7 2,-0.6 -0.868 4.6-163.7-101.7 120.9 99.8 84.9 -50.3 33 33 A K E -BC 18 71A 30 38,-3.2 38,-2.6 -2,-0.6 2,-0.4 -0.908 6.6-152.8-110.9 118.2 101.4 81.9 -48.6 34 34 A K E - C 0 70A 76 -17,-2.4 2,-0.7 -2,-0.6 36,-0.2 -0.703 15.2-139.0 -85.8 134.1 104.7 82.2 -46.8 35 35 A I E C 0 69A 26 34,-2.8 34,-0.6 -2,-0.4 -19,-0.2 -0.854 360.0 360.0 -98.9 115.3 106.7 79.0 -46.8 36 36 A R 0 0 203 -21,-3.9 -1,-0.2 -2,-0.7 -20,-0.1 0.984 360.0 360.0 -73.2 360.0 108.4 78.4 -43.4 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 0 139 0, 0.0 4,-1.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.0 115.8 74.0 -51.2 39 46 A S H > + 0 0 103 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.811 360.0 65.7 -76.7 -32.2 116.3 74.6 -55.0 40 47 A T H > S+ 0 0 94 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.899 102.1 49.8 -55.2 -41.8 114.7 71.3 -55.8 41 48 A A H > S+ 0 0 4 2,-0.2 4,-3.2 1,-0.2 5,-0.4 0.878 104.4 56.5 -66.5 -42.4 111.4 72.7 -54.5 42 49 A I H X S+ 0 0 38 -4,-1.0 4,-2.0 1,-0.2 -1,-0.2 0.929 111.5 42.6 -57.2 -47.9 111.5 75.9 -56.5 43 50 A R H X S+ 0 0 205 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.940 117.2 47.3 -65.0 -46.5 111.8 74.2 -59.8 44 51 A E H X S+ 0 0 39 -4,-2.0 4,-0.6 -5,-0.2 3,-0.4 0.915 114.1 45.0 -62.7 -47.2 109.2 71.6 -58.9 45 52 A I H >X S+ 0 0 1 -4,-3.2 3,-1.4 1,-0.2 4,-0.5 0.886 105.9 62.0 -65.7 -37.8 106.6 74.0 -57.5 46 53 A S H >< S+ 0 0 35 -4,-2.0 3,-1.3 -5,-0.4 4,-0.3 0.851 95.6 60.7 -58.3 -32.0 107.2 76.3 -60.5 47 54 A L H >< S+ 0 0 115 -4,-1.2 3,-1.7 -3,-0.4 -1,-0.3 0.811 93.3 66.2 -64.1 -28.1 105.9 73.6 -62.8 48 55 A L H X< S+ 0 0 19 -3,-1.4 3,-1.7 -4,-0.6 11,-0.3 0.724 81.6 75.1 -65.9 -22.5 102.6 73.7 -60.9 49 56 A K T << S+ 0 0 69 -3,-1.3 -1,-0.3 -4,-0.5 -2,-0.2 0.719 88.7 64.0 -60.7 -20.0 102.0 77.2 -62.3 50 57 A E T < S+ 0 0 137 -3,-1.7 -1,-0.3 -4,-0.3 2,-0.2 0.692 76.5 102.0 -78.1 -21.0 101.3 75.3 -65.5 51 58 A L < + 0 0 22 -3,-1.7 2,-0.4 -4,-0.2 8,-0.4 -0.480 47.4 173.9 -67.4 127.6 98.2 73.5 -64.1 52 59 A N + 0 0 114 -2,-0.2 5,-0.1 6,-0.1 -3,-0.0 -0.929 13.7 135.8-140.6 114.8 95.1 75.1 -65.3 53 60 A H > - 0 0 33 3,-0.4 3,-2.1 -2,-0.4 54,-0.0 -0.971 57.9-118.3-157.1 142.5 91.6 73.7 -64.6 54 61 A P T 3 S+ 0 0 89 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.710 114.9 47.9 -55.4 -21.4 88.3 75.2 -63.4 55 62 A N T 3 S+ 0 0 6 80,-0.1 81,-2.6 78,-0.1 2,-0.4 0.211 97.1 81.0-108.7 17.7 88.4 73.1 -60.3 56 63 A I B < S-e 136 0B 12 -3,-2.1 2,-0.4 79,-0.3 -3,-0.4 -0.983 83.2-120.2-122.7 130.1 92.0 73.8 -59.2 57 64 A V - 0 0 7 79,-2.5 81,-0.3 -2,-0.4 82,-0.1 -0.545 42.8-113.7 -66.6 122.5 92.9 77.0 -57.3 58 65 A K - 0 0 49 -2,-0.4 16,-2.3 1,-0.1 2,-1.0 -0.359 12.8-140.0 -66.5 132.3 95.4 78.7 -59.7 59 66 A L E -D 73 0A 10 -8,-0.4 14,-0.2 -11,-0.3 3,-0.1 -0.838 23.5-175.6 -89.1 104.2 99.1 79.0 -58.5 60 67 A L E - 0 0 61 12,-2.1 2,-0.3 -2,-1.0 13,-0.2 0.834 55.6 -16.9 -73.0 -36.6 99.7 82.5 -59.9 61 68 A D E -D 72 0A 68 11,-1.5 11,-2.9 -3,-0.1 2,-0.5 -0.994 44.0-134.9-167.6 161.7 103.4 82.7 -59.0 62 69 A V E -D 71 0A 19 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.996 29.0-165.7-122.2 121.1 106.3 81.4 -57.0 63 70 A I E +D 70 0A 33 7,-2.8 7,-2.5 -2,-0.5 2,-0.6 -0.955 13.2 179.7-118.0 122.4 108.4 84.3 -55.5 64 71 A H E +D 69 0A 110 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.906 26.6 142.7-121.9 97.0 111.8 83.7 -54.2 65 72 A T E > +D 68 0A 54 3,-1.4 3,-2.2 -2,-0.6 -2,-0.1 -0.972 62.4 8.9-136.2 152.3 113.2 87.1 -52.8 66 73 A E T 3 S- 0 0 165 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.799 127.4 -66.7 48.7 32.2 115.4 88.1 -49.9 67 74 A N T 3 S+ 0 0 148 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.807 112.5 116.8 58.6 33.1 115.9 84.3 -49.3 68 75 A K E < - D 0 65A 93 -3,-2.2 -3,-1.4 2,-0.0 2,-0.5 -0.929 57.2-138.8-124.5 149.6 112.2 83.9 -48.4 69 76 A L E +CD 35 64A 24 -34,-0.6 -34,-2.8 -2,-0.3 2,-0.4 -0.940 21.7 175.2-116.8 132.6 109.7 81.8 -50.4 70 77 A Y E -CD 34 63A 51 -7,-2.5 -7,-2.8 -2,-0.5 2,-0.5 -0.984 17.8-152.5-132.7 145.1 106.1 82.8 -51.1 71 78 A L E -CD 33 62A 0 -38,-2.6 -38,-3.2 -2,-0.4 2,-0.6 -0.966 12.6-150.1-115.5 132.7 103.4 81.1 -53.2 72 79 A V E -CD 32 61A 7 -11,-2.9 -12,-2.1 -2,-0.5 -11,-1.5 -0.917 20.0-177.9-106.6 119.9 100.8 83.4 -54.7 73 80 A F E -CD 31 59A 9 -42,-2.8 -42,-2.7 -2,-0.6 -14,-0.2 -0.824 35.2 -96.4-116.7 154.2 97.4 81.7 -55.2 74 81 A E E -C 30 0A 49 -16,-2.3 2,-0.4 -2,-0.3 -44,-0.2 -0.402 48.0-121.3 -64.2 144.7 94.1 82.9 -56.7 75 82 A F - 0 0 42 -46,-0.6 2,-0.3 -18,-0.0 -46,-0.1 -0.762 28.8-175.4 -95.7 135.8 91.8 84.1 -53.9 76 83 A L - 0 0 15 -2,-0.4 53,-0.1 53,-0.1 3,-0.0 -0.925 26.7-128.7-124.1 153.5 88.4 82.7 -53.1 77 84 A H S S+ 0 0 108 -2,-0.3 2,-0.3 51,-0.3 52,-0.1 0.600 80.4 20.1 -83.2 -9.8 86.0 84.0 -50.5 78 85 A Q E -F 128 0B 26 50,-1.1 50,-2.9 204,-0.0 2,-0.3 -0.991 61.0-142.2-153.8 154.6 85.1 80.9 -48.5 79 86 A D E > -F 127 0B 20 -2,-0.3 4,-2.1 48,-0.3 48,-0.2 -0.756 31.7-111.5-113.4 166.2 86.3 77.4 -47.8 80 87 A L H > S+ 0 0 0 46,-2.5 4,-2.7 43,-1.1 5,-0.2 0.792 112.9 61.3 -67.8 -28.5 84.3 74.2 -47.4 81 88 A K H > S+ 0 0 96 42,-0.9 4,-2.0 45,-0.3 -1,-0.2 0.967 110.9 38.6 -62.7 -50.8 85.1 73.9 -43.7 82 89 A K H > S+ 0 0 127 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.892 114.7 54.5 -67.1 -38.1 83.4 77.3 -42.9 83 90 A F H X S+ 0 0 7 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.920 109.1 48.4 -62.6 -41.7 80.6 76.6 -45.4 84 91 A M H < S+ 0 0 22 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.913 112.1 48.7 -64.9 -40.5 79.8 73.3 -43.7 85 92 A D H >< S+ 0 0 106 -4,-2.0 3,-1.3 1,-0.2 4,-0.2 0.924 111.7 49.5 -62.6 -44.1 79.8 75.0 -40.3 86 93 A A H 3< S+ 0 0 80 -4,-2.9 3,-0.3 1,-0.3 -1,-0.2 0.764 114.8 45.5 -65.6 -24.9 77.6 77.7 -41.6 87 94 A S T 3X S+ 0 0 16 -4,-1.5 4,-3.5 -5,-0.2 3,-0.3 0.265 80.1 107.3-101.6 9.6 75.2 75.1 -43.1 88 95 A A T <4 S+ 0 0 46 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.1 0.795 74.3 54.5 -60.9 -32.5 75.1 72.8 -40.0 89 96 A L T 4 S+ 0 0 173 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.878 128.5 15.4 -71.0 -37.0 71.6 73.7 -39.0 90 97 A T T 4 S- 0 0 113 -3,-0.3 -2,-0.2 1,-0.0 -1,-0.1 0.649 103.8-128.4-109.9 -22.3 70.0 72.8 -42.3 91 98 A G < - 0 0 8 -4,-3.5 -3,-0.1 -7,-0.2 92,-0.1 0.099 35.8 -68.4 86.7 153.2 72.7 70.8 -44.0 92 99 A I - 0 0 12 90,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.668 62.9-103.9 -77.6 131.4 74.0 71.4 -47.5 93 100 A P >> - 0 0 79 0, 0.0 4,-2.1 0, 0.0 3,-0.8 -0.275 26.8-121.0 -55.2 140.3 71.3 70.6 -50.1 94 101 A L H 3> S+ 0 0 76 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.890 111.3 56.8 -53.2 -44.5 71.9 67.2 -51.8 95 102 A P H 3> S+ 0 0 68 0, 0.0 4,-1.9 0, 0.0 181,-0.4 0.880 110.6 45.3 -57.6 -33.6 72.1 68.8 -55.3 96 103 A L H <> S+ 0 0 6 -3,-0.8 4,-2.6 2,-0.2 -2,-0.2 0.854 110.6 51.8 -77.3 -35.1 74.9 71.0 -54.1 97 104 A I H X S+ 0 0 6 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.930 112.5 48.5 -63.1 -43.6 76.8 68.2 -52.3 98 105 A K H X S+ 0 0 10 -4,-3.0 4,-2.4 -5,-0.2 -2,-0.2 0.901 111.1 48.9 -62.8 -42.4 76.5 66.3 -55.5 99 106 A S H X S+ 0 0 4 -4,-1.9 4,-2.5 -5,-0.2 -1,-0.2 0.924 113.0 47.4 -64.3 -44.7 77.8 69.2 -57.6 100 107 A Y H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.930 112.3 48.6 -63.8 -45.7 80.7 69.9 -55.3 101 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.936 111.9 50.5 -60.0 -43.0 81.7 66.2 -55.2 102 109 A F H X S+ 0 0 52 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.930 113.2 45.0 -59.3 -48.1 81.5 66.1 -59.1 103 110 A Q H X S+ 0 0 11 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.888 110.9 53.0 -64.6 -41.2 83.7 69.1 -59.5 104 111 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.903 108.4 50.6 -62.9 -40.0 86.2 67.9 -56.9 105 112 A L H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 -1,-0.2 0.868 107.7 53.9 -65.6 -35.2 86.5 64.6 -58.8 106 113 A Q H X S+ 0 0 62 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.924 109.1 48.4 -64.4 -41.6 87.1 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 0.917 114.1 45.9 -63.1 -43.2 89.9 68.5 -60.3 108 115 A L H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 5,-0.3 0.930 110.6 52.8 -65.5 -43.6 91.4 65.2 -59.0 109 116 A A H X S+ 0 0 25 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.923 111.7 47.9 -58.1 -42.1 91.1 63.5 -62.4 110 117 A F H X S+ 0 0 38 -4,-2.3 4,-1.0 2,-0.2 -2,-0.2 0.957 115.2 42.3 -62.6 -53.2 92.9 66.5 -64.0 111 118 A C H ><>S+ 0 0 0 -4,-2.5 5,-2.3 1,-0.2 3,-0.8 0.917 114.8 50.3 -61.7 -45.1 95.8 66.6 -61.5 112 119 A H H ><5S+ 0 0 28 -4,-3.1 3,-1.7 1,-0.3 -1,-0.2 0.862 105.5 56.6 -63.2 -35.1 96.2 62.8 -61.4 113 120 A S H 3<5S+ 0 0 83 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.758 108.7 48.9 -67.2 -22.9 96.3 62.7 -65.2 114 121 A H T <<5S- 0 0 104 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.172 122.2-109.7 -99.7 15.4 99.2 65.1 -64.9 115 122 A R T < 5S+ 0 0 228 -3,-1.7 2,-0.5 1,-0.2 -3,-0.2 0.852 75.7 132.4 59.4 40.5 100.9 62.9 -62.3 116 123 A V < - 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0 0 16 -2,-0.3 -9,-0.1 1,-0.1 -10,-0.0 -0.328 29.0-140.5 -59.0 142.5 83.4 64.3 -39.6 188 202 A L S S+ 0 0 26 -11,-0.4 -1,-0.1 1,-0.2 -34,-0.1 0.943 91.4 14.5 -70.4 -49.2 83.5 60.6 -40.6 189 203 A F + 0 0 3 -36,-0.3 2,-1.8 2,-0.1 -1,-0.2 -0.719 70.0 179.1-129.4 79.0 86.7 59.7 -38.7 190 204 A P + 0 0 31 0, 0.0 2,-0.1 0, 0.0 -37,-0.1 -0.425 16.2 175.9 -84.0 70.7 87.6 62.4 -36.2 191 205 A G - 0 0 4 -2,-1.8 -39,-0.4 1,-0.1 -38,-0.2 -0.373 27.5-158.7 -74.6 150.9 90.8 60.9 -34.7 192 206 A D S S+ 0 0 135 1,-0.1 2,-0.3 -40,-0.1 -1,-0.1 0.408 79.3 18.6-106.7 -0.3 92.9 62.8 -32.2 193 207 A S S > S- 0 0 49 1,-0.1 4,-2.7 -41,-0.0 5,-0.2 -0.942 89.1 -98.2-156.3 168.3 96.1 60.8 -32.7 194 208 A E H > S+ 0 0 110 -2,-0.3 4,-2.6 1,-0.2 5,-0.1 0.932 124.4 43.8 -64.2 -41.2 97.4 58.5 -35.5 195 209 A I H > S+ 0 0 83 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.876 114.1 49.8 -72.1 -33.7 96.3 55.4 -33.6 196 210 A D H > S+ 0 0 38 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.911 111.4 50.6 -67.8 -39.0 93.0 56.8 -32.7 197 211 A Q H X S+ 0 0 0 -4,-2.7 4,-1.7 2,-0.2 -2,-0.2 0.951 112.8 45.9 -61.0 -49.1 92.5 57.8 -36.4 198 212 A L H X S+ 0 0 4 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.926 113.6 47.7 -61.0 -46.0 93.4 54.3 -37.5 199 213 A F H X S+ 0 0 35 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.802 107.0 56.4 -69.8 -27.7 91.1 52.6 -34.9 200 214 A R H X S+ 0 0 86 -4,-2.1 4,-1.1 2,-0.2 -1,-0.2 0.902 109.8 46.8 -67.5 -38.4 88.2 54.9 -35.7 201 215 A I H >X S+ 0 0 0 -4,-1.7 4,-3.1 -5,-0.2 3,-0.7 0.955 113.3 48.8 -65.7 -46.2 88.5 53.7 -39.3 202 216 A F H 3X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.875 106.8 55.3 -61.4 -39.7 88.8 50.1 -38.2 203 217 A R H 3< S+ 0 0 98 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.778 118.2 34.8 -66.4 -26.3 85.7 50.3 -35.9 204 218 A T H << S+ 0 0 32 -4,-1.1 28,-2.6 -3,-0.7 -2,-0.2 0.888 131.1 26.9 -91.9 -48.8 83.6 51.5 -38.8 205 219 A L H < S- 0 0 6 -4,-3.1 26,-0.3 26,-0.2 -3,-0.2 0.501 114.7-104.3 -95.4 -2.7 85.0 49.6 -41.8 206 220 A G < - 0 0 6 -4,-1.9 24,-0.2 -5,-0.4 -1,-0.2 0.145 44.3 -67.8 92.6 146.1 86.3 46.6 -39.9 207 221 A T - 0 0 18 22,-2.3 24,-0.1 -4,-0.1 -8,-0.0 -0.561 63.2-119.4 -69.2 126.2 89.9 45.8 -39.1 208 222 A P - 0 0 4 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.274 35.5-178.5 -67.8 153.7 91.6 45.1 -42.5 209 223 A D > - 0 0 73 -3,-0.0 4,-2.4 7,-0.0 7,-0.2 -0.814 46.2 -84.7-139.2-179.0 93.1 41.7 -43.2 210 224 A E T 4 S+ 0 0 78 -2,-0.3 6,-0.0 1,-0.2 0, 0.0 0.689 120.8 61.3 -66.7 -17.7 95.0 40.0 -46.0 211 225 A V T 4 S+ 0 0 121 2,-0.2 -1,-0.2 1,-0.1 0, 0.0 0.961 116.4 26.9 -73.3 -52.0 91.7 39.1 -47.7 212 226 A V T 4 S+ 0 0 69 1,-0.2 44,-0.5 -3,-0.1 -2,-0.2 0.752 137.9 28.8 -82.6 -22.4 90.4 42.6 -48.3 213 227 A W S >< S- 0 0 9 -4,-2.4 3,-2.5 42,-0.1 4,-0.3 -0.654 77.8-153.2-141.9 82.7 93.8 44.2 -48.4 214 228 A P T 3 S+ 0 0 73 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.333 85.9 20.3 -57.2 126.7 96.6 42.0 -49.6 215 229 A G T > S+ 0 0 30 -2,-0.1 3,-1.7 41,-0.0 4,-0.2 0.280 85.5 119.1 96.6 -8.5 99.9 43.1 -48.1 216 230 A V G X + 0 0 0 -3,-2.5 3,-1.8 1,-0.3 6,-0.1 0.886 69.3 59.3 -59.8 -37.3 98.4 45.0 -45.2 217 231 A T G 3 S+ 0 0 59 -4,-0.3 -1,-0.3 1,-0.3 -7,-0.0 0.596 104.0 53.1 -71.3 -4.4 100.1 42.9 -42.6 218 232 A S G < S+ 0 0 99 -3,-1.7 -1,-0.3 5,-0.0 -2,-0.2 0.306 78.1 123.0-108.6 5.8 103.5 43.9 -44.0 219 233 A M S X S- 0 0 43 -3,-1.8 3,-1.6 -4,-0.2 -57,-0.1 -0.396 77.1-107.0 -65.5 147.3 102.9 47.6 -43.8 220 234 A P T 3 S+ 0 0 82 0, 0.0 -58,-0.2 0, 0.0 -1,-0.1 0.808 113.9 29.5 -43.9 -46.0 105.5 49.4 -41.7 221 235 A D T 3 S+ 0 0 74 -60,-2.9 2,-0.2 2,-0.1 -59,-0.2 0.246 86.1 125.7-106.3 13.2 103.4 50.2 -38.7 222 236 A Y < - 0 0 31 -3,-1.6 -5,-0.0 -61,-0.4 3,-0.0 -0.516 41.3-164.0 -70.9 138.6 101.0 47.3 -38.9 223 237 A K > - 0 0 108 -2,-0.2 3,-2.2 1,-0.1 -2,-0.1 -0.994 23.7-141.5-126.8 128.4 100.9 45.3 -35.6 224 238 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.730 101.3 69.7 -58.9 -18.3 99.3 41.8 -35.3 225 239 A S T 3 + 0 0 103 2,-0.0 3,-0.1 -3,-0.0 -3,-0.0 0.417 67.3 124.8 -80.5 -0.9 98.0 43.1 -32.0 226 240 A F S < S- 0 0 11 -3,-2.2 -19,-0.0 1,-0.1 -4,-0.0 -0.359 72.9-104.9 -58.2 137.9 95.5 45.5 -33.5 227 241 A P - 0 0 56 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.317 29.7-123.9 -63.5 152.2 92.0 44.7 -32.2 228 242 A K - 0 0 129 -3,-0.1 2,-0.3 -22,-0.0 -25,-0.0 -0.847 33.3-177.4-104.1 100.5 89.8 42.9 -34.7 229 243 A W - 0 0 79 -2,-0.8 -22,-2.3 -21,-0.0 2,-0.2 -0.754 24.7-121.8 -98.3 142.8 86.6 44.9 -35.2 230 244 A A - 0 0 77 -2,-0.3 -24,-0.4 -24,-0.2 2,-0.2 -0.517 35.8-100.2 -79.4 149.5 83.7 43.7 -37.4 231 245 A R - 0 0 124 -26,-0.3 -26,-0.2 -2,-0.2 2,-0.2 -0.475 36.7-127.1 -70.8 138.9 82.7 46.0 -40.3 232 246 A Q - 0 0 72 -28,-2.6 2,-0.1 -2,-0.2 5,-0.1 -0.538 33.7 -90.2 -85.8 152.9 79.6 48.1 -39.6 233 247 A D >> - 0 0 113 -2,-0.2 3,-1.7 1,-0.2 4,-0.5 -0.441 35.5-135.4 -60.8 130.2 76.6 48.1 -42.0 234 248 A F H >> S+ 0 0 28 1,-0.3 4,-1.0 2,-0.2 3,-0.9 0.772 99.2 68.3 -62.2 -26.5 77.3 50.8 -44.4 235 249 A S H 34 S+ 0 0 57 1,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.618 97.6 55.2 -69.4 -10.0 73.7 52.2 -44.3 236 250 A K H <4 S+ 0 0 128 -3,-1.7 -1,-0.2 2,-0.1 -2,-0.2 0.676 98.5 62.8 -93.2 -20.4 74.5 53.3 -40.7 237 251 A V H << S+ 0 0 28 -3,-0.9 -2,-0.2 -4,-0.5 -3,-0.1 0.893 118.7 14.4 -74.9 -42.1 77.5 55.3 -41.6 238 252 A V S >< S- 0 0 0 -4,-1.0 3,-2.5 3,-0.1 -1,-0.2 -0.155 89.0-162.0-130.4 44.5 76.0 58.0 -43.8 239 253 A P T 3 + 0 0 70 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.384 68.6 23.4 -64.5 148.0 72.2 58.0 -43.4 240 254 A P T 3 S+ 0 0 124 0, 0.0 -4,-0.0 0, 0.0 -5,-0.0 -0.778 87.0 120.2-100.9 34.1 70.1 59.2 -45.2 241 255 A L < - 0 0 8 -3,-2.5 -3,-0.1 1,-0.1 5,-0.0 -0.297 65.8-115.5 -55.4 138.0 72.3 59.1 -48.3 242 256 A D > - 0 0 62 1,-0.1 4,-2.6 -3,-0.1 3,-0.3 -0.145 29.6 -93.8 -73.0 172.4 70.7 56.9 -51.0 243 257 A E H > S+ 0 0 117 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.796 123.5 56.3 -59.2 -31.2 72.1 53.7 -52.4 244 258 A D H > S+ 0 0 74 2,-0.2 4,-2.2 1,-0.2 27,-0.3 0.943 112.0 43.0 -66.2 -44.2 73.8 55.4 -55.3 245 259 A G H > S+ 0 0 0 -3,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.904 114.7 49.4 -66.8 -41.1 75.7 57.7 -52.9 246 260 A R H X S+ 0 0 58 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.903 110.0 51.8 -65.9 -39.1 76.5 54.9 -50.5 247 261 A S H X S+ 0 0 41 -4,-2.5 4,-1.6 -5,-0.2 -2,-0.2 0.951 112.4 45.0 -61.0 -50.0 77.8 52.7 -53.4 248 262 A L H X S+ 0 0 0 -4,-2.2 4,-1.5 1,-0.2 3,-0.2 0.930 112.8 51.0 -60.3 -46.1 80.1 55.4 -54.6 249 263 A L H >X S+ 0 0 0 -4,-2.6 4,-1.4 1,-0.2 3,-0.5 0.929 106.7 54.3 -59.0 -43.8 81.3 56.2 -51.1 250 264 A S H 3< S+ 0 0 28 -4,-2.6 -1,-0.2 1,-0.2 3,-0.2 0.870 107.4 51.0 -59.2 -34.1 82.1 52.6 -50.4 251 265 A Q H >< S+ 0 0 66 -4,-1.6 10,-2.0 -3,-0.2 3,-0.6 0.788 109.0 50.8 -75.0 -24.6 84.3 52.5 -53.6 252 266 A M H << S+ 0 0 0 -4,-1.5 -76,-0.2 -3,-0.5 -1,-0.2 0.675 111.7 49.3 -82.5 -19.5 86.2 55.6 -52.4 253 267 A L T 3< S+ 0 0 3 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.123 73.4 137.4-108.5 21.9 86.8 54.0 -49.0 254 268 A H < - 0 0 70 -3,-0.6 6,-0.1 1,-0.1 -3,-0.0 -0.399 55.2-132.7 -62.8 143.7 88.1 50.6 -50.0 255 269 A Y S S+ 0 0 15 -50,-0.1 -97,-0.2 4,-0.1 -1,-0.1 0.951 90.3 71.1 -64.3 -50.9 91.1 49.7 -47.8 256 270 A D S >> S- 0 0 17 -44,-0.5 3,-1.8 1,-0.2 4,-1.2 -0.554 77.0-147.5 -69.8 116.4 93.4 48.6 -50.6 257 271 A P T 34 S+ 0 0 21 0, 0.0 3,-0.4 0, 0.0 -1,-0.2 0.849 98.0 59.7 -55.2 -30.9 94.4 51.7 -52.5 258 272 A N T 34 S+ 0 0 142 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.741 105.8 47.2 -69.0 -22.6 94.5 49.7 -55.7 259 273 A K T <4 S+ 0 0 95 -3,-1.8 -1,-0.2 2,-0.1 3,-0.1 0.621 87.7 108.9 -90.8 -16.8 90.8 48.7 -55.3 260 274 A R S < S- 0 0 14 -4,-1.2 -8,-0.2 -3,-0.4 -9,-0.1 -0.363 81.1-104.6 -62.9 135.8 89.8 52.3 -54.6 261 275 A I - 0 0 22 -10,-2.0 2,-0.1 -13,-0.2 -1,-0.1 -0.273 34.0-119.9 -61.6 145.5 87.8 53.9 -57.5 262 276 A S > - 0 0 59 1,-0.1 4,-2.3 -3,-0.1 5,-0.1 -0.451 20.3-114.9 -81.6 163.1 89.7 56.4 -59.6 263 277 A A H > S+ 0 0 3 2,-0.2 4,-1.6 1,-0.2 -154,-0.1 0.918 117.7 52.1 -63.4 -41.6 88.5 60.0 -60.0 264 278 A K H > S+ 0 0 168 1,-0.2 4,-0.6 2,-0.2 3,-0.2 0.934 111.8 44.0 -60.5 -47.3 87.8 59.3 -63.7 265 279 A A H >4 S+ 0 0 48 1,-0.2 3,-1.1 2,-0.2 4,-0.3 0.876 109.5 58.2 -66.3 -36.6 85.8 56.2 -63.0 266 280 A A H >< S+ 0 0 0 -4,-2.3 3,-1.6 1,-0.3 -1,-0.2 0.843 95.4 63.2 -61.8 -35.8 83.9 58.0 -60.2 267 281 A L H 3< S+ 0 0 42 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.787 103.3 50.5 -60.9 -25.4 82.7 60.7 -62.5 268 282 A A T << S+ 0 0 83 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.470 82.5 123.4 -91.0 -2.9 80.8 58.0 -64.4 269 283 A H S X S- 0 0 19 -3,-1.6 3,-2.3 -4,-0.3 4,-0.1 -0.264 74.7-117.0 -61.3 143.0 79.1 56.5 -61.3 270 284 A P G > S+ 0 0 80 0, 0.0 3,-2.2 0, 0.0 4,-0.3 0.726 107.6 78.7 -52.1 -23.7 75.3 56.5 -61.4 271 285 A F G 3 S+ 0 0 1 -27,-0.3 3,-0.4 1,-0.3 -26,-0.1 0.802 93.0 50.7 -56.8 -28.1 75.2 58.9 -58.5 272 286 A F G X S+ 0 0 10 -3,-2.3 3,-1.5 -6,-0.2 -1,-0.3 0.279 75.2 107.7 -96.0 12.2 76.0 61.7 -60.9 273 287 A Q T < S+ 0 0 158 -3,-2.2 -1,-0.2 1,-0.3 -2,-0.1 0.896 92.1 30.4 -54.9 -43.2 73.2 60.8 -63.4 274 288 A D T 3 S+ 0 0 91 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.070 87.3 150.0-106.4 25.8 71.2 63.9 -62.3 275 289 A V < + 0 0 40 -3,-1.5 2,-0.2 -177,-0.1 -179,-0.1 -0.264 15.5 169.7 -63.0 142.0 74.0 66.2 -61.3 276 290 A T - 0 0 79 -181,-0.4 -2,-0.0 2,-0.0 -1,-0.0 -0.769 38.5-111.0-137.0-179.0 73.5 70.0 -61.8 277 291 A K - 0 0 128 -2,-0.2 -181,-0.1 -178,-0.0 -144,-0.1 -0.725 39.1-173.0-124.6 82.5 75.3 73.1 -60.7 278 292 A P - 0 0 34 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.228 27.5-112.2 -70.7 162.3 73.3 74.9 -58.0 279 293 A V - 0 0 117 -147,-0.0 2,-0.2 2,-0.0 -148,-0.1 -0.827 32.8-138.7 -93.0 128.5 74.1 78.4 -56.6 280 294 A P - 0 0 10 0, 0.0 2,-1.0 0, 0.0 -148,-0.1 -0.529 14.8-117.6 -87.4 159.0 75.1 78.2 -53.0 281 295 A H - 0 0 136 -2,-0.2 2,-0.5 2,-0.0 -151,-0.0 -0.839 40.0-174.8 -96.2 104.7 73.9 80.7 -50.4 282 296 A L - 0 0 23 -2,-1.0 2,-0.7 -152,-0.1 -199,-0.0 -0.876 18.1-161.0-105.5 127.5 77.2 82.3 -49.3 283 297 A R 0 0 208 -2,-0.5 -2,-0.0 1,-0.2 -197,-0.0 -0.931 360.0 360.0-105.9 111.1 77.3 84.9 -46.4 284 298 A L 0 0 148 -2,-0.7 -1,-0.2 -206,-0.0 -2,-0.0 0.729 360.0 360.0-106.4 360.0 80.6 86.8 -46.8