==== 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 24-MAR-11 3R8L . 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) . 14388.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 191 65.0 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 25 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 25.5 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 1 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 3 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 53 0, 0.0 3,-0.7 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 171.1 118.2 135.2 109.3 2 2 A E T 3 + 0 0 160 1,-0.2 0, 0.0 3,-0.1 0, 0.0 0.680 360.0 59.1 -79.6 -21.3 119.2 136.0 112.9 3 3 A N T 3 S+ 0 0 60 20,-0.0 21,-1.2 2,-0.0 2,-0.3 0.341 103.4 68.3 -88.9 6.2 117.1 139.2 112.9 4 4 A F E < -A 23 0A 33 -3,-0.7 2,-0.6 19,-0.2 19,-0.2 -0.905 65.7-143.3-132.5 158.9 114.0 137.3 112.1 5 5 A Q E -A 22 0A 89 17,-1.3 17,-1.0 -2,-0.3 -3,-0.1 -0.896 31.8-132.7-117.9 96.3 111.5 134.8 113.5 6 6 A K E +A 21 0A 121 -2,-0.6 15,-0.2 -5,-0.2 3,-0.1 -0.214 26.0 179.5 -48.7 132.7 110.3 132.4 110.7 7 7 A V E - 0 0 67 13,-3.3 2,-0.3 1,-0.5 14,-0.2 0.798 62.9 -22.6-102.6 -49.7 106.5 132.2 110.8 8 8 A E E -A 20 0A 125 12,-1.0 12,-2.7 3,-0.0 2,-1.3 -0.966 65.3 -99.5-155.8 164.3 105.9 129.8 107.9 9 9 A K E - 0 0 99 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.780 32.2-166.0 -92.9 93.3 107.6 128.7 104.7 10 10 A I E - 0 0 76 -2,-1.3 2,-0.3 8,-0.2 9,-0.2 0.815 58.5 -76.8 -47.3 -32.7 105.7 130.9 102.3 11 11 A G E -A 18 0A 24 7,-1.8 7,-2.6 -3,-0.1 2,-0.2 -0.992 44.4 -79.4 163.3-161.1 107.1 128.6 99.7 12 12 A E - 0 0 68 -2,-0.3 5,-0.2 5,-0.3 145,-0.2 -0.679 40.4-161.9-141.9 84.5 110.2 127.7 97.7 13 13 A G - 0 0 25 -2,-0.2 143,-1.0 2,-0.2 144,-0.3 0.083 39.8 -96.1 -55.7 174.0 110.9 130.0 94.7 14 14 A T S S+ 0 0 17 1,-0.3 2,-0.9 141,-0.2 144,-0.1 0.856 123.1 51.2 -62.8 -35.1 113.3 129.0 91.9 15 15 A Y S S- 0 0 16 140,-0.1 -1,-0.3 1,-0.1 -2,-0.2 -0.749 126.7 -55.6-104.5 82.3 116.1 130.9 93.6 16 16 A G S S- 0 0 0 -2,-0.9 140,-0.4 -3,-0.3 2,-0.3 -0.273 80.4 -43.8 85.8-169.9 116.0 129.5 97.2 17 17 A V E - B 0 34A 6 17,-0.9 17,-3.2 -5,-0.2 2,-0.4 -0.754 45.3-141.8-104.9 151.4 113.3 129.2 99.9 18 18 A V E -AB 11 33A 24 -7,-2.6 -7,-1.8 -2,-0.3 2,-0.3 -0.930 17.8-171.9-115.3 134.5 110.8 131.9 100.9 19 19 A Y E - B 0 32A 33 13,-2.9 13,-4.1 -2,-0.4 2,-0.6 -0.940 27.1-131.0-126.7 148.3 109.8 132.6 104.4 20 20 A K E +AB 8 31A 38 -12,-2.7 -13,-3.3 -2,-0.3 -12,-1.0 -0.866 45.5 178.4 -90.3 125.8 107.1 134.7 106.1 21 21 A A E -AB 6 30A 0 9,-3.0 9,-3.6 -2,-0.6 2,-0.5 -0.980 29.9-137.8-137.4 148.1 109.2 136.4 108.8 22 22 A R E -AB 5 29A 107 -17,-1.0 2,-1.3 -2,-0.3 -17,-1.3 -0.889 26.2-124.6-104.5 129.9 108.7 139.0 111.5 23 23 A N E >> -A 4 0A 28 5,-2.7 4,-4.1 -2,-0.5 3,-2.5 -0.598 16.6-157.5 -75.1 98.1 111.3 141.7 112.0 24 24 A K T 34 S+ 0 0 123 -2,-1.3 -1,-0.2 -21,-1.2 -20,-0.1 0.279 92.6 49.4 -60.2 16.2 112.2 141.2 115.7 25 25 A L T 34 S+ 0 0 129 -2,-0.2 -1,-0.3 -22,-0.2 -21,-0.1 0.438 127.3 16.8-132.0 -11.1 113.4 144.8 115.5 26 26 A T T <4 S- 0 0 95 -3,-2.5 -2,-0.2 2,-0.2 3,-0.1 0.384 90.7-131.1-136.1 -16.8 110.5 146.6 113.8 27 27 A G < + 0 0 39 -4,-4.1 2,-0.2 1,-0.3 -3,-0.1 0.279 62.3 132.9 79.4 -12.4 107.7 144.1 114.3 28 28 A E - 0 0 97 -5,-0.2 -5,-2.7 -6,-0.1 2,-0.4 -0.505 55.1-128.7 -74.2 140.2 106.7 144.3 110.6 29 29 A V E +B 22 0A 39 -7,-0.2 50,-0.8 -2,-0.2 -7,-0.3 -0.737 33.0 176.1 -92.2 136.9 106.2 141.0 108.9 30 30 A V E -BC 21 78A 1 -9,-3.6 -9,-3.0 -2,-0.4 2,-0.6 -0.760 36.3-110.7-131.0 173.2 108.0 140.4 105.6 31 31 A A E -BC 20 77A 13 46,-2.4 46,-2.7 -11,-0.2 2,-0.6 -0.968 36.6-159.4-107.8 119.6 108.5 137.7 102.9 32 32 A L E -BC 19 76A 1 -13,-4.1 -13,-2.9 -2,-0.6 2,-0.5 -0.899 5.6-163.8-110.5 114.8 112.1 136.7 103.2 33 33 A K E -BC 18 75A 2 42,-2.5 42,-2.2 -2,-0.6 2,-0.6 -0.849 5.4-156.2 -98.7 125.0 113.7 135.0 100.2 34 34 A K E -BC 17 74A 29 -17,-3.2 -17,-0.9 -2,-0.5 2,-0.3 -0.897 12.6-153.0-102.3 116.9 117.0 133.1 100.8 35 35 A I E C 0 73A 7 38,-3.4 38,-1.1 -2,-0.6 -19,-0.1 -0.662 360.0 360.0 -94.9 146.7 119.1 132.7 97.7 36 36 A R 0 0 127 -2,-0.3 -1,-0.1 36,-0.2 -21,-0.0 0.981 360.0 360.0 -53.7 360.0 121.7 129.9 97.0 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 92 0, 0.0 2,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 86.4 128.0 129.3 95.9 39 42 A E - 0 0 184 1,-0.0 2,-0.1 0, 0.0 32,-0.0 -0.636 360.0 -40.2-107.3 73.3 131.7 130.3 95.8 40 43 A G S S- 0 0 40 -2,-0.7 31,-0.2 2,-0.1 -1,-0.0 -0.284 86.0-116.9 107.9 -48.9 131.6 134.0 96.5 41 44 A V - 0 0 35 -2,-0.1 2,-0.1 30,-0.1 30,-0.1 0.600 32.8 -83.7 80.6 127.2 128.5 135.1 94.5 42 45 A P > - 0 0 83 0, 0.0 4,-0.8 0, 0.0 3,-0.2 -0.390 26.0-156.0 -63.4 130.0 128.6 137.5 91.5 43 46 A S H > S+ 0 0 48 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.525 91.1 69.4 -83.0 -7.5 128.5 141.2 92.5 44 47 A T H > S+ 0 0 93 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.888 101.8 44.7 -74.2 -41.1 127.1 142.0 89.0 45 48 A A H > S+ 0 0 6 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.793 110.2 55.6 -72.5 -30.5 123.9 140.3 90.0 46 49 A I H X S+ 0 0 35 -4,-0.8 4,-2.4 2,-0.2 -1,-0.2 0.839 107.5 47.2 -73.5 -33.9 123.8 142.0 93.4 47 50 A R H X S+ 0 0 158 -4,-1.3 4,-1.0 2,-0.2 -1,-0.2 0.832 111.5 52.3 -75.1 -32.2 124.0 145.5 92.0 48 51 A E H X S+ 0 0 73 -4,-1.3 4,-0.5 2,-0.2 -2,-0.2 0.900 114.2 42.2 -68.2 -42.0 121.3 144.7 89.5 49 52 A I H >X S+ 0 0 2 -4,-1.8 3,-1.8 1,-0.2 4,-0.5 0.923 109.7 56.8 -70.4 -45.8 119.0 143.5 92.2 50 53 A S H >< S+ 0 0 36 -4,-2.4 3,-0.8 1,-0.3 4,-0.2 0.767 100.5 60.3 -57.0 -26.2 119.9 146.3 94.6 51 54 A L H >< S+ 0 0 97 -4,-1.0 3,-1.5 1,-0.2 4,-0.3 0.779 91.7 67.8 -72.2 -25.6 118.8 148.6 91.8 52 55 A L H X< S+ 0 0 9 -3,-1.8 3,-1.1 -4,-0.5 11,-0.3 0.714 82.2 75.5 -65.7 -20.3 115.3 147.0 92.1 53 56 A K T << S+ 0 0 67 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.2 0.758 94.5 50.7 -63.0 -24.6 115.0 148.6 95.5 54 57 A E T < S+ 0 0 120 -3,-1.5 2,-2.1 -4,-0.2 -1,-0.3 0.606 83.5 96.5 -88.4 -12.7 114.3 151.9 93.8 55 58 A L < + 0 0 16 -3,-1.1 2,-0.5 -4,-0.3 8,-0.2 -0.519 56.3 164.8 -79.1 77.2 111.6 150.4 91.5 56 59 A N + 0 0 78 -2,-2.1 5,-0.1 6,-0.1 -3,-0.0 -0.847 3.8 142.8-105.5 124.0 108.7 151.5 93.6 57 60 A H > - 0 0 41 -2,-0.5 3,-2.2 3,-0.4 54,-0.0 -0.988 58.5-110.6-153.4 148.8 105.1 151.4 92.3 58 61 A P T 3 S+ 0 0 88 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.705 119.4 47.3 -55.8 -22.0 101.7 150.6 93.8 59 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.7 48,-0.1 2,-0.4 0.071 98.8 80.1-110.2 25.0 101.5 147.5 91.6 60 63 A I B < S-e 140 0B 7 -3,-2.2 -3,-0.4 79,-0.3 2,-0.3 -0.999 86.8-117.0-128.6 127.7 105.0 146.2 92.4 61 64 A V - 0 0 5 79,-3.2 81,-0.2 -2,-0.4 82,-0.2 -0.489 42.6-111.6 -63.3 120.5 105.8 144.3 95.6 62 65 A K - 0 0 103 -2,-0.3 16,-2.1 1,-0.1 2,-0.9 -0.339 19.0-143.7 -60.9 130.4 108.3 146.6 97.4 63 66 A L E -D 77 0A 10 -11,-0.3 14,-0.2 14,-0.2 3,-0.1 -0.864 20.6-177.0 -94.9 106.5 111.7 145.2 97.7 64 67 A L E - 0 0 38 12,-2.4 2,-0.3 -2,-0.9 -1,-0.2 0.929 57.6 -2.0 -72.7 -50.2 112.8 146.4 101.1 65 68 A D E -D 76 0A 83 11,-1.3 11,-3.0 2,-0.0 2,-0.5 -0.993 44.8-153.8-148.6 154.1 116.3 145.1 101.3 66 69 A V E -D 75 0A 20 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.975 26.3-176.1-123.8 108.4 119.0 143.1 99.4 67 70 A I E -D 74 0A 50 7,-2.5 7,-3.1 -2,-0.5 2,-0.7 -0.932 13.3-170.1-118.5 121.0 121.5 141.6 101.9 68 71 A H E +D 73 0A 73 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.904 29.6 140.3-107.0 109.1 124.5 139.6 100.9 69 72 A T E > +D 72 0A 39 3,-2.4 3,-1.0 -2,-0.7 -2,-0.1 -0.980 61.0 3.5-152.3 137.3 126.2 137.9 103.9 70 73 A E T 3 S- 0 0 144 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 0.912 126.2 -57.6 56.0 48.9 127.8 134.5 104.5 71 74 A N T 3 S+ 0 0 83 1,-0.2 2,-0.4 -31,-0.2 -1,-0.2 0.705 117.6 110.9 56.8 22.1 127.5 133.4 100.8 72 75 A K E < - D 0 69A 37 -3,-1.0 -3,-2.4 -31,-0.0 2,-0.6 -0.966 57.0-150.8-126.7 142.6 123.8 133.9 101.1 73 76 A L E -CD 35 68A 4 -38,-1.1 -38,-3.4 -2,-0.4 2,-0.4 -0.958 13.7-165.6-115.7 118.1 121.6 136.5 99.4 74 77 A Y E -CD 34 67A 25 -7,-3.1 -7,-2.5 -2,-0.6 2,-0.5 -0.836 6.2-162.4-104.7 139.7 118.5 137.6 101.2 75 78 A L E -CD 33 66A 3 -42,-2.2 -42,-2.5 -2,-0.4 2,-0.7 -0.989 8.7-155.7-118.9 122.3 115.7 139.6 99.5 76 79 A V E -CD 32 65A 10 -11,-3.0 -12,-2.4 -2,-0.5 -11,-1.3 -0.890 18.5-179.2-103.6 117.3 113.4 141.3 101.9 77 80 A F E -CD 31 63A 13 -46,-2.7 -46,-2.4 -2,-0.7 -14,-0.2 -0.813 34.9-101.5-114.8 154.9 109.9 141.9 100.4 78 81 A E E -C 30 0A 48 -16,-2.1 2,-0.4 -2,-0.3 -48,-0.2 -0.449 48.0-114.2 -67.6 147.6 106.8 143.5 101.8 79 82 A F - 0 0 40 -50,-0.8 2,-0.3 -2,-0.1 -1,-0.1 -0.725 31.9-174.8 -91.5 132.4 104.4 140.8 102.7 80 83 A L - 0 0 13 -2,-0.4 53,-0.1 53,-0.1 3,-0.1 -0.906 29.0-124.9-118.3 152.9 101.1 140.4 100.8 81 84 A H S S+ 0 0 98 -2,-0.3 2,-0.3 51,-0.3 52,-0.1 0.644 79.3 13.6 -81.3 -9.6 98.6 137.9 102.1 82 85 A Q E -F 132 0B 16 50,-1.1 50,-3.6 211,-0.0 2,-0.2 -0.973 60.4-132.2-163.8 146.1 98.0 135.7 99.0 83 86 A D E > -F 131 0B 39 -2,-0.3 4,-2.1 48,-0.3 48,-0.3 -0.633 31.7-116.0 -96.2 155.5 99.3 134.9 95.6 84 87 A L H > S+ 0 0 0 46,-3.2 4,-2.7 43,-1.0 44,-0.2 0.790 112.1 61.1 -61.7 -29.1 97.1 134.7 92.5 85 88 A K H > S+ 0 0 72 42,-0.8 4,-2.2 45,-0.3 -1,-0.2 0.954 109.2 42.3 -63.4 -45.9 97.8 131.0 92.0 86 89 A K H > S+ 0 0 115 -3,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.893 114.5 51.4 -67.3 -35.8 96.2 130.3 95.4 87 90 A F H X S+ 0 0 8 -4,-2.1 4,-1.1 2,-0.2 -1,-0.2 0.894 110.4 49.3 -69.0 -36.5 93.4 132.7 94.8 88 91 A M H < S+ 0 0 18 -4,-2.7 -1,-0.2 2,-0.2 -2,-0.2 0.885 111.3 48.4 -69.1 -38.5 92.7 131.1 91.4 89 92 A D H >< S+ 0 0 88 -4,-2.2 3,-1.6 1,-0.2 4,-0.3 0.938 111.2 51.4 -66.1 -41.9 92.6 127.7 93.0 90 93 A A H 3< S+ 0 0 75 -4,-2.6 -1,-0.2 1,-0.3 3,-0.2 0.728 114.2 43.5 -65.0 -21.9 90.3 129.1 95.7 91 94 A S T 3X S+ 0 0 12 -4,-1.1 4,-4.0 -3,-0.2 3,-0.3 0.239 81.5 113.2-104.9 9.8 88.0 130.5 93.0 92 95 A A T <4 S+ 0 0 43 -3,-1.6 -1,-0.1 1,-0.2 -2,-0.1 0.829 77.5 44.0 -51.8 -40.5 88.2 127.3 90.9 93 96 A L T 4 S+ 0 0 156 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.811 130.3 22.2 -78.7 -30.7 84.5 126.3 91.3 94 97 A T T 4 S- 0 0 110 -3,-0.3 -2,-0.2 -4,-0.1 -1,-0.1 0.701 101.5-133.3-107.6 -27.8 83.0 129.7 90.8 95 98 A G < - 0 0 8 -4,-4.0 -3,-0.1 -7,-0.2 99,-0.1 0.140 33.9 -69.8 85.8 151.8 85.7 131.5 88.8 96 99 A I - 0 0 14 97,-0.5 5,-0.1 1,-0.1 -8,-0.0 -0.649 62.0-103.4 -76.7 129.6 87.0 135.0 89.5 97 100 A P >> - 0 0 76 0, 0.0 4,-2.1 0, 0.0 3,-0.9 -0.222 28.0-119.8 -53.4 142.1 84.3 137.6 88.7 98 101 A L H 3> S+ 0 0 74 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.880 111.2 56.3 -53.8 -44.2 85.0 139.4 85.3 99 102 A P H 3> S+ 0 0 65 0, 0.0 4,-1.8 0, 0.0 188,-0.4 0.853 110.3 46.4 -58.6 -32.3 85.2 142.9 86.9 100 103 A L H <> S+ 0 0 2 -3,-0.9 4,-2.9 2,-0.2 -2,-0.2 0.890 110.4 51.2 -78.5 -38.4 87.9 141.6 89.2 101 104 A I H X S+ 0 0 5 -4,-2.1 4,-3.0 2,-0.2 5,-0.2 0.947 112.8 47.8 -59.6 -46.5 89.8 139.9 86.4 102 105 A K H X S+ 0 0 12 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.902 112.1 48.9 -62.8 -40.4 89.7 143.1 84.4 103 106 A S H X S+ 0 0 3 -4,-1.8 4,-2.6 -5,-0.2 -1,-0.2 0.925 113.2 47.4 -64.1 -45.6 90.8 145.2 87.5 104 107 A Y H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 -2,-0.2 0.920 113.0 47.7 -61.1 -47.3 93.7 142.7 88.1 105 108 A L H X S+ 0 0 0 -4,-3.0 4,-2.5 -5,-0.2 5,-0.2 0.948 112.7 50.4 -58.5 -47.6 94.8 142.8 84.4 106 109 A F H X S+ 0 0 52 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.912 111.3 46.7 -56.2 -49.9 94.6 146.6 84.4 107 110 A Q H X S+ 0 0 12 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.898 112.1 50.9 -62.2 -43.0 96.7 147.0 87.5 108 111 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.885 108.8 50.8 -63.8 -38.5 99.3 144.5 86.2 109 112 A L H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 -1,-0.2 0.880 110.2 51.7 -64.6 -35.4 99.5 146.3 82.9 110 113 A Q H X S+ 0 0 60 -4,-1.9 4,-1.9 -5,-0.2 -2,-0.2 0.940 110.1 47.6 -65.5 -46.2 100.1 149.5 85.0 111 114 A G H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.905 115.2 45.9 -60.8 -41.4 102.8 147.8 86.9 112 115 A L H X S+ 0 0 0 -4,-2.7 4,-3.3 2,-0.2 5,-0.3 0.913 106.5 57.0 -68.0 -43.5 104.4 146.6 83.7 113 116 A A H X S+ 0 0 21 -4,-3.2 4,-1.9 1,-0.2 -1,-0.2 0.914 111.7 46.0 -54.0 -41.3 104.1 150.0 81.9 114 117 A F H X S+ 0 0 48 -4,-1.9 4,-0.8 2,-0.2 -2,-0.2 0.959 114.5 44.2 -65.1 -54.7 106.1 151.4 84.8 115 118 A C H ><>S+ 0 0 0 -4,-2.4 5,-2.9 1,-0.2 3,-0.9 0.936 117.2 46.5 -56.6 -48.6 108.8 148.7 84.9 116 119 A H H ><5S+ 0 0 25 -4,-3.3 3,-1.7 1,-0.3 -1,-0.2 0.832 106.3 56.9 -65.2 -34.2 109.1 148.7 81.1 117 120 A S H 3<5S+ 0 0 85 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.661 110.1 48.6 -70.5 -14.6 109.3 152.5 81.0 118 121 A H T <<5S- 0 0 102 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.147 121.9-111.2-107.0 14.4 112.2 152.1 83.3 119 122 A R T < 5S+ 0 0 219 -3,-1.7 2,-0.5 1,-0.2 -3,-0.2 0.775 74.8 133.7 61.7 31.1 113.8 149.4 81.1 120 123 A V < - 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0 0 16 -2,-0.3 -9,-0.1 1,-0.1 -33,-0.0 -0.318 27.8-140.7 -60.0 140.9 96.2 127.2 82.1 199 202 A L S S+ 0 0 29 -11,-0.4 -1,-0.1 1,-0.2 -34,-0.1 0.934 91.4 14.8 -68.5 -48.7 96.3 128.3 78.4 200 203 A F - 0 0 2 -36,-0.3 2,-2.1 2,-0.1 -1,-0.2 -0.715 69.2-179.2-130.8 77.5 99.5 126.4 77.5 201 204 A P + 0 0 37 0, 0.0 2,-0.1 0, 0.0 -37,-0.1 -0.308 15.8 174.7 -80.7 63.1 100.4 123.8 80.1 202 205 A G - 0 0 2 -2,-2.1 -39,-0.5 1,-0.1 -38,-0.2 -0.353 23.7-164.8 -67.0 141.2 103.6 122.5 78.5 203 206 A D S S+ 0 0 134 -40,-0.1 2,-0.3 -41,-0.1 -1,-0.1 0.319 76.9 23.7-109.7 10.9 105.6 120.0 80.6 204 207 A S S > S- 0 0 48 1,-0.1 4,-2.0 -41,-0.0 5,-0.2 -0.922 91.3 -99.2-156.8 170.4 108.7 120.3 78.5 205 208 A E H > S+ 0 0 123 -2,-0.3 4,-2.2 2,-0.2 5,-0.1 0.900 123.5 41.6 -67.3 -39.5 110.2 123.1 76.2 206 209 A I H > S+ 0 0 82 2,-0.2 4,-3.4 1,-0.2 5,-0.2 0.873 113.4 52.3 -76.1 -36.3 109.0 121.4 73.0 207 210 A D H > S+ 0 0 28 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.896 111.0 49.4 -63.8 -38.4 105.6 120.5 74.5 208 211 A Q H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.968 113.4 46.6 -62.0 -51.2 105.2 124.1 75.5 209 212 A L H X S+ 0 0 4 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.926 114.1 45.7 -58.1 -49.9 106.1 125.2 72.1 210 213 A F H X S+ 0 0 36 -4,-3.4 4,-2.8 1,-0.2 -1,-0.2 0.797 108.1 56.9 -68.4 -27.8 103.9 122.8 70.3 211 214 A R H X S+ 0 0 89 -4,-2.1 4,-1.4 -5,-0.2 -1,-0.2 0.902 110.5 46.1 -66.2 -39.8 101.0 123.6 72.6 212 215 A I H X S+ 0 0 0 -4,-2.1 4,-3.1 2,-0.2 5,-0.4 0.963 113.8 48.0 -64.3 -49.5 101.4 127.2 71.6 213 216 A F H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.910 107.6 55.9 -57.7 -45.0 101.6 126.2 67.9 214 217 A R H < S+ 0 0 94 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.851 117.7 34.2 -58.4 -36.3 98.6 124.0 68.1 215 218 A T H < S+ 0 0 35 -4,-1.4 28,-2.6 -3,-0.4 -2,-0.2 0.910 131.5 27.0 -87.0 -47.3 96.4 126.8 69.4 216 219 A L H < S- 0 0 8 -4,-3.1 26,-0.3 26,-0.2 -3,-0.2 0.416 115.9-103.7 -98.3 2.5 97.8 129.9 67.6 217 220 A G < - 0 0 6 -4,-2.2 24,-0.2 24,-0.4 -1,-0.2 0.251 44.4 -67.7 88.9 145.5 99.1 128.1 64.5 218 221 A T - 0 0 18 22,-2.4 24,-0.1 -4,-0.1 -8,-0.0 -0.514 63.3-120.5 -67.9 124.8 102.7 127.2 63.7 219 222 A P + 0 0 3 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.338 36.9 175.2 -69.1 149.6 104.4 130.6 63.1 220 223 A D > - 0 0 73 -2,-0.0 4,-2.9 7,-0.0 7,-0.2 -0.802 51.4 -81.3-139.6-177.9 106.1 131.3 59.8 221 224 A E T 4 S+ 0 0 80 -2,-0.2 6,-0.0 1,-0.2 0, 0.0 0.764 122.4 65.2 -63.1 -22.5 107.7 134.3 58.1 222 225 A V T 4 S+ 0 0 122 2,-0.2 -1,-0.2 1,-0.2 0, 0.0 0.991 118.0 20.0 -63.3 -59.5 104.3 135.6 57.2 223 226 A V T 4 S+ 0 0 67 1,-0.2 44,-0.5 -3,-0.1 -2,-0.2 0.789 138.9 31.6 -81.8 -26.0 103.1 136.3 60.8 224 227 A W S >< S- 0 0 11 -4,-2.9 3,-2.2 42,-0.1 4,-0.3 -0.712 77.4-152.2-136.9 86.3 106.6 136.4 62.4 225 228 A P T 3 S+ 0 0 68 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.312 84.5 18.5 -57.7 134.2 109.4 137.7 60.2 226 229 A G T > S+ 0 0 37 41,-0.0 3,-1.1 4,-0.0 -5,-0.1 0.371 87.7 118.4 86.3 -3.9 112.8 136.2 61.1 227 230 A V G X + 0 0 0 -3,-2.2 3,-1.8 1,-0.2 6,-0.1 0.882 69.6 57.0 -62.5 -38.0 111.2 133.3 63.0 228 231 A T G 3 S+ 0 0 58 -4,-0.3 -1,-0.2 1,-0.3 -7,-0.0 0.590 102.5 57.3 -70.7 -10.1 112.8 130.7 60.8 229 232 A S G < S+ 0 0 107 -3,-1.1 -1,-0.3 3,-0.0 -2,-0.2 0.241 80.4 120.7-100.6 9.1 116.2 132.1 61.6 230 233 A M S X S- 0 0 25 -3,-1.8 3,-2.1 1,-0.1 -57,-0.1 -0.535 74.7-113.0 -78.9 144.1 115.8 131.6 65.3 231 234 A P T 3 S+ 0 0 63 0, 0.0 -58,-0.2 0, 0.0 -1,-0.1 0.784 113.1 31.0 -38.5 -49.2 118.3 129.4 67.1 232 235 A D T 3 S+ 0 0 79 -60,-2.5 2,-0.3 2,-0.1 -59,-0.2 0.228 89.3 121.4-103.4 14.6 115.9 126.6 68.1 233 236 A Y < - 0 0 36 -3,-2.1 3,-0.0 -61,-0.4 -5,-0.0 -0.633 43.0-167.2 -78.6 134.3 113.7 126.9 65.1 234 237 A K > - 0 0 107 -2,-0.3 3,-2.3 1,-0.1 -2,-0.1 -0.989 25.4-143.8-124.9 127.8 113.5 123.7 63.0 235 238 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.768 101.8 70.2 -59.0 -20.2 111.9 123.5 59.5 236 239 A S T 3 + 0 0 103 -3,-0.0 3,-0.1 2,-0.0 -3,-0.0 0.403 68.8 124.5 -77.7 1.5 110.7 120.2 60.7 237 240 A F S < S- 0 0 15 -3,-2.3 -19,-0.0 1,-0.1 -4,-0.0 -0.368 72.9-104.4 -60.1 140.5 108.2 121.7 63.2 238 241 A P - 0 0 54 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.341 30.1-124.5 -66.4 151.7 104.7 120.4 62.5 239 242 A K - 0 0 188 -3,-0.1 2,-0.4 -22,-0.1 -25,-0.0 -0.859 31.7-176.8-103.0 103.9 102.5 122.9 60.8 240 243 A W - 0 0 76 -2,-0.8 -22,-2.4 -21,-0.0 2,-0.2 -0.825 25.5-123.8 -99.7 139.5 99.3 123.4 62.8 241 244 A A - 0 0 79 -2,-0.4 -24,-0.4 -24,-0.2 2,-0.1 -0.538 39.3 -96.8 -76.0 146.2 96.6 125.7 61.5 242 245 A R - 0 0 117 -26,-0.3 2,-0.3 -2,-0.2 -26,-0.2 -0.388 41.5-120.7 -64.1 142.3 95.6 128.5 63.9 243 246 A Q - 0 0 71 -28,-2.6 5,-0.1 1,-0.1 -1,-0.1 -0.646 33.4 -92.6 -87.4 143.7 92.6 127.7 66.0 244 247 A D > - 0 0 112 -2,-0.3 3,-1.1 1,-0.2 4,-0.4 -0.331 37.8-139.3 -51.2 127.3 89.5 129.8 65.8 245 248 A F G >> S+ 0 0 25 1,-0.2 3,-1.8 2,-0.2 4,-1.0 0.808 94.3 70.5 -64.9 -34.1 90.1 132.3 68.7 246 249 A S G 34 S+ 0 0 48 1,-0.3 -1,-0.2 2,-0.2 -2,-0.1 0.652 97.5 56.9 -57.4 -15.5 86.5 132.3 70.1 247 250 A K G <4 S+ 0 0 132 -3,-1.1 -1,-0.3 2,-0.1 -2,-0.2 0.722 96.2 65.1 -87.4 -24.6 87.3 128.8 71.2 248 251 A V T <4 S+ 0 0 24 -3,-1.8 -2,-0.2 -4,-0.4 -1,-0.1 0.925 117.3 13.1 -66.5 -51.4 90.4 129.9 73.3 249 252 A V S >< S- 0 0 0 -4,-1.0 3,-1.6 3,-0.1 -1,-0.2 -0.378 88.8-159.5-128.1 55.7 88.8 132.0 75.9 250 253 A P T 3 + 0 0 68 0, 0.0 3,-0.1 0, 0.0 -3,-0.0 -0.535 69.7 17.1 -72.6 150.4 85.0 131.5 76.0 251 254 A P T 3 S+ 0 0 124 0, 0.0 -4,-0.0 0, 0.0 -56,-0.0 -0.891 88.0 122.4-105.0 26.6 83.0 133.2 77.1 252 255 A L < - 0 0 9 -3,-1.6 -3,-0.1 1,-0.1 -61,-0.0 -0.035 66.0-107.4 -40.7 138.8 85.1 136.3 77.3 253 256 A D > - 0 0 62 1,-0.1 4,-2.9 -3,-0.1 5,-0.2 -0.134 30.5 -97.5 -70.8 168.9 83.7 139.3 75.3 254 257 A E H > S+ 0 0 113 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.836 122.2 53.2 -58.8 -36.2 85.0 140.6 72.0 255 258 A D H > S+ 0 0 73 2,-0.2 4,-2.4 1,-0.2 27,-0.3 0.947 112.5 44.5 -63.8 -47.9 87.0 143.5 73.7 256 259 A G H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.928 114.9 49.7 -60.9 -44.5 88.7 141.0 76.0 257 260 A R H X S+ 0 0 63 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.922 110.5 48.2 -61.9 -45.0 89.3 138.6 73.1 258 261 A S H X S+ 0 0 36 -4,-2.9 4,-1.6 2,-0.2 -1,-0.2 0.912 113.2 48.7 -66.5 -36.9 90.8 141.2 70.8 259 262 A L H X S+ 0 0 0 -4,-2.4 4,-1.5 -5,-0.2 -2,-0.2 0.949 111.7 49.4 -66.4 -43.3 93.1 142.5 73.6 260 263 A L H >X S+ 0 0 0 -4,-2.8 4,-1.3 1,-0.2 3,-0.5 0.923 107.5 54.2 -61.1 -41.6 94.2 139.0 74.4 261 264 A S H 3< S+ 0 0 27 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.867 108.4 50.6 -60.7 -33.6 95.0 138.3 70.7 262 265 A Q H >< S+ 0 0 72 -4,-1.6 10,-2.1 1,-0.2 3,-0.6 0.782 108.3 51.2 -73.7 -25.5 97.2 141.4 70.8 263 266 A M H << S+ 0 0 0 -4,-1.5 -76,-0.2 -3,-0.5 -1,-0.2 0.678 113.1 47.7 -81.9 -17.4 99.0 140.2 73.9 264 267 A L T 3< S+ 0 0 2 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.095 74.4 135.3-112.1 18.5 99.6 136.9 72.1 265 268 A H < - 0 0 66 -3,-0.6 6,-0.1 1,-0.1 -3,-0.1 -0.473 55.0-135.0 -65.7 139.8 100.9 138.0 68.7 266 269 A Y S S+ 0 0 17 -2,-0.1 -97,-0.2 -50,-0.1 -1,-0.1 0.951 87.4 74.7 -61.7 -52.0 103.9 135.9 67.8 267 270 A D S >> S- 0 0 14 -44,-0.5 4,-1.7 1,-0.2 3,-1.4 -0.487 76.5-146.4 -66.4 119.5 106.1 138.7 66.5 268 271 A P T 34 S+ 0 0 26 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.814 100.2 57.4 -59.3 -24.4 107.3 140.6 69.6 269 272 A N T 34 S+ 0 0 151 1,-0.2 -2,-0.1 -89,-0.0 -3,-0.0 0.742 107.8 44.2 -76.2 -24.9 107.1 143.7 67.5 270 273 A K T <4 S+ 0 0 98 -3,-1.4 -1,-0.2 2,-0.1 2,-0.2 0.675 91.6 106.1 -89.2 -17.7 103.4 143.2 66.8 271 274 A R S < S- 0 0 14 -4,-1.7 -8,-0.2 -6,-0.1 -9,-0.1 -0.402 81.6-107.3 -66.7 130.0 102.7 142.3 70.4 272 275 A I - 0 0 20 -10,-2.1 2,-0.1 -13,-0.2 -1,-0.1 -0.197 29.3-123.7 -59.0 142.2 100.9 145.1 72.2 273 276 A S > - 0 0 61 1,-0.1 4,-2.4 -3,-0.1 5,-0.1 -0.450 21.6-114.4 -82.2 165.2 102.8 147.2 74.8 274 277 A A H > S+ 0 0 3 2,-0.2 4,-1.9 1,-0.2 -161,-0.1 0.921 117.2 51.5 -64.8 -42.4 101.6 147.5 78.3 275 278 A K H > S+ 0 0 163 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.927 111.8 44.7 -62.1 -46.1 101.0 151.3 77.8 276 279 A A H >4 S+ 0 0 50 1,-0.2 3,-1.5 2,-0.2 4,-0.3 0.910 109.3 57.3 -64.8 -39.9 98.9 150.7 74.6 277 280 A A H >< S+ 0 0 0 -4,-2.4 3,-1.9 1,-0.3 6,-0.2 0.868 97.3 62.0 -57.8 -37.7 97.0 147.9 76.3 278 281 A L H 3< S+ 0 0 43 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.731 104.3 50.2 -61.0 -21.4 96.0 150.3 79.1 279 282 A A T << S+ 0 0 86 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.428 84.0 121.6 -95.4 -0.5 94.2 152.3 76.4 280 283 A H S X S- 0 0 15 -3,-1.9 3,-1.9 -4,-0.3 -3,-0.0 -0.293 74.2-119.5 -64.7 146.6 92.4 149.3 74.9 281 284 A P G > S+ 0 0 69 0, 0.0 3,-1.8 0, 0.0 4,-0.3 0.683 105.8 79.1 -61.4 -15.4 88.5 149.5 74.9 282 285 A F G > S+ 0 0 1 -27,-0.3 3,-0.5 1,-0.3 -26,-0.1 0.850 94.1 50.8 -60.4 -29.5 88.4 146.5 77.2 283 286 A F G X S+ 0 0 13 -3,-1.9 3,-1.1 -6,-0.2 -1,-0.3 0.237 74.5 105.0 -94.7 16.6 89.2 148.9 80.0 284 287 A Q G < S+ 0 0 165 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.1 0.859 94.8 29.5 -64.2 -31.9 86.5 151.5 79.3 285 288 A D G < S+ 0 0 106 -3,-0.5 -1,-0.2 -4,-0.3 -2,-0.1 0.077 86.7 147.5-114.3 24.6 84.5 150.2 82.2 286 289 A V < + 0 0 39 -3,-1.1 2,-0.2 -184,-0.1 -186,-0.1 -0.298 18.8 173.1 -63.2 143.3 87.2 149.0 84.5 287 290 A T - 0 0 80 -188,-0.4 -2,-0.0 2,-0.0 -1,-0.0 -0.730 36.8-109.2-136.0-176.9 86.6 149.3 88.2 288 291 A K - 0 0 123 -2,-0.2 -188,-0.1 -185,-0.0 -151,-0.1 -0.719 37.6-176.1-126.2 84.3 88.4 148.1 91.4 289 292 A P - 0 0 32 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.266 26.7-119.4 -70.8 161.2 86.3 145.3 93.1 290 293 A V - 0 0 107 -154,-0.0 -155,-0.1 -2,-0.0 -156,-0.1 -0.881 27.7-129.7-104.0 133.8 87.4 143.9 96.4 291 294 A P - 0 0 12 0, 0.0 2,-0.9 0, 0.0 -155,-0.1 -0.415 16.1-118.0 -77.9 161.6 88.2 140.2 96.3 292 295 A H - 0 0 148 -2,-0.1 2,-0.4 2,-0.0 -158,-0.0 -0.880 43.6-169.3 -98.5 103.2 86.7 137.8 98.8 293 296 A L - 0 0 18 -2,-0.9 2,-0.8 -159,-0.1 -206,-0.0 -0.815 23.7-155.8-104.6 138.0 89.9 136.5 100.5 294 297 A R 0 0 183 -2,-0.4 -2,-0.0 1,-0.2 -204,-0.0 -0.875 360.0 360.0-109.2 95.6 90.3 133.6 102.9 295 298 A L 0 0 128 -2,-0.8 -1,-0.2 -213,-0.0 0, 0.0 0.838 360.0 360.0 -96.7 360.0 93.4 134.4 104.9