==== 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 01-MAR-11 3QX4 . 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) . 14778.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 190 64.6 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 . 40 13.6 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 . 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 . 74 25.2 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 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 . 1 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 94 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-152.6 53.6 93.1 -49.3 2 2 A E + 0 0 152 1,-0.1 22,-0.1 3,-0.1 0, 0.0 0.339 360.0 79.2-111.6 -1.2 52.2 96.6 -49.9 3 3 A N S S+ 0 0 97 20,-0.1 21,-3.2 21,-0.1 22,-0.5 0.744 91.4 66.1 -76.3 -24.0 50.4 95.6 -53.2 4 4 A F E S-A 23 0A 24 19,-0.2 2,-0.6 20,-0.1 19,-0.2 -0.801 70.7-152.8-103.7 141.8 47.8 94.1 -51.0 5 5 A Q E -A 22 0A 94 17,-3.0 17,-2.2 -2,-0.4 2,-0.1 -0.947 26.3-130.0-111.7 107.2 45.4 96.0 -48.7 6 6 A K E -A 21 0A 114 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.374 25.7-178.8 -60.1 129.4 44.4 93.6 -45.8 7 7 A V E - 0 0 59 13,-3.1 2,-0.3 1,-0.4 14,-0.2 0.765 61.6 -45.2 -97.1 -36.5 40.7 93.6 -45.4 8 8 A E E -A 20 0A 113 12,-1.6 12,-3.0 0, 0.0 2,-0.5 -0.936 58.3 -84.9 175.5 165.0 40.6 91.2 -42.5 9 9 A K E -A 19 0A 113 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.778 29.1-171.5 -89.1 124.4 41.9 87.9 -41.0 10 10 A I E - 0 0 80 8,-3.7 2,-0.3 -2,-0.5 9,-0.2 0.764 54.2 -79.5 -85.8 -29.8 39.9 84.9 -42.3 11 11 A G E -A 18 0A 24 7,-1.5 7,-3.0 2,-0.0 2,-0.9 -0.971 49.6 -58.5 158.8-172.9 41.6 82.5 -39.9 12 12 A E E -A 17 0A 60 -2,-0.3 5,-0.3 5,-0.2 145,-0.1 -0.748 60.9-155.1-105.2 81.3 44.6 80.2 -39.0 13 13 A G - 0 0 18 3,-1.3 143,-0.4 -2,-0.9 5,-0.0 0.226 35.7 -82.9 -49.4 173.5 44.7 77.9 -42.1 14 14 A T S S+ 0 0 33 1,-0.2 -1,-0.1 141,-0.1 140,-0.1 0.772 130.4 16.1 -50.6 -31.3 46.1 74.4 -42.2 15 15 A Y S S- 0 0 30 1,-0.3 21,-0.5 140,-0.1 2,-0.3 0.737 131.5 -26.8-113.2 -41.1 49.6 76.0 -42.7 16 16 A G S S- 0 0 4 19,-0.1 -3,-1.3 139,-0.1 -1,-0.3 -0.876 81.6 -42.6-158.6-169.1 49.3 79.6 -41.7 17 17 A V E -A 12 0A 27 17,-0.3 17,-2.5 -5,-0.3 2,-0.4 -0.360 48.3-149.0 -69.9 148.0 47.2 82.8 -41.2 18 18 A V E -AB 11 33A 21 -7,-3.0 -8,-3.7 15,-0.2 -7,-1.5 -0.979 12.2-171.8-125.9 129.4 44.7 83.8 -43.9 19 19 A Y E -AB 9 32A 38 13,-2.9 13,-3.7 -2,-0.4 2,-0.6 -0.885 25.5-133.5-119.5 147.5 43.7 87.2 -44.9 20 20 A K E +AB 8 31A 45 -12,-3.0 -13,-3.1 -2,-0.3 -12,-1.6 -0.873 45.8 176.6 -90.5 128.0 41.0 88.6 -47.2 21 21 A A E -AB 6 30A 0 9,-3.1 9,-3.3 -2,-0.6 2,-0.5 -0.943 29.4-137.4-137.7 158.7 42.9 91.2 -49.1 22 22 A R E -AB 5 29A 91 -17,-2.2 -17,-3.0 -2,-0.3 2,-0.7 -0.966 22.9-125.6-118.4 131.3 42.5 93.6 -51.9 23 23 A N E > -A 4 0A 25 5,-3.1 4,-2.8 -2,-0.5 -19,-0.2 -0.649 18.1-149.0 -72.3 113.6 45.1 94.2 -54.6 24 24 A K T 4 S+ 0 0 116 -21,-3.2 -1,-0.2 -2,-0.7 -20,-0.1 0.726 94.7 43.4 -58.0 -19.7 45.5 97.9 -54.4 25 25 A L T 4 S+ 0 0 153 -22,-0.5 -1,-0.2 3,-0.1 -21,-0.1 0.918 125.0 25.8 -91.0 -56.0 46.3 97.9 -58.1 26 26 A T T 4 S- 0 0 86 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.624 93.2-131.9 -85.0 -14.9 43.7 95.5 -59.7 27 27 A G < + 0 0 35 -4,-2.8 2,-0.2 1,-0.3 -3,-0.1 0.541 54.9 153.6 73.5 3.9 41.1 96.1 -57.0 28 28 A E - 0 0 82 -5,-0.2 -5,-3.1 -6,-0.1 2,-0.6 -0.441 41.2-139.4 -68.3 135.3 40.8 92.3 -56.9 29 29 A V E +B 22 0A 46 -7,-0.2 50,-0.7 -2,-0.2 -7,-0.2 -0.882 35.7 163.5 -99.1 124.5 39.7 90.8 -53.6 30 30 A V E -BC 21 78A 0 -9,-3.3 -9,-3.1 -2,-0.6 2,-0.5 -0.789 41.8-108.5-134.4 173.4 41.6 87.6 -52.8 31 31 A A E -BC 20 77A 14 46,-2.4 46,-2.8 -2,-0.2 2,-0.6 -0.932 31.9-159.5-106.1 129.9 42.4 85.2 -50.0 32 32 A L E -BC 19 76A 7 -13,-3.7 -13,-2.9 -2,-0.5 2,-0.6 -0.944 5.1-168.0-117.0 115.9 46.0 85.5 -48.9 33 33 A K E -BC 18 75A 5 42,-2.8 42,-2.7 -2,-0.6 2,-0.6 -0.912 7.0-156.5-106.2 118.6 47.6 82.6 -47.1 34 34 A K E - C 0 74A 42 -17,-2.5 2,-0.4 -2,-0.6 -17,-0.3 -0.830 15.2-154.6 -93.3 122.6 50.9 83.2 -45.4 35 35 A I E C 0 73A 6 38,-3.6 38,-1.7 -2,-0.6 -19,-0.1 -0.808 360.0 360.0-104.5 142.7 52.8 80.0 -44.9 36 36 A R 0 0 116 -21,-0.5 -1,-0.1 -2,-0.4 -20,-0.1 0.967 360.0 360.0 -61.6 360.0 55.5 79.2 -42.3 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 41 A T 0 0 91 0, 0.0 34,-0.0 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 134.2 61.2 76.9 -41.4 39 42 A E - 0 0 189 32,-0.0 32,-0.1 0, 0.0 0, 0.0 -0.120 360.0 -43.4-130.1 36.2 64.7 77.3 -42.9 40 43 A G S S- 0 0 20 31,-0.2 31,-0.2 30,-0.1 32,-0.1 0.278 90.0 -98.0 121.3 -8.6 64.0 78.8 -46.3 41 44 A V - 0 0 10 30,-0.1 5,-0.1 1,-0.0 30,-0.1 0.749 52.9 -70.9 63.9 123.9 61.0 76.7 -47.4 42 45 A P >> - 0 0 69 0, 0.0 4,-1.5 0, 0.0 3,-0.7 -0.153 33.5-153.7 -45.9 116.9 61.6 73.7 -49.7 43 46 A S H 3> S+ 0 0 85 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.744 99.4 63.0 -65.2 -20.9 62.5 74.9 -53.2 44 47 A T H 3> S+ 0 0 98 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.849 100.4 50.6 -70.2 -34.8 60.9 71.6 -54.2 45 48 A A H <> S+ 0 0 4 -3,-0.7 4,-3.6 2,-0.2 5,-0.3 0.855 105.6 57.3 -70.4 -35.5 57.6 72.8 -52.8 46 49 A I H X S+ 0 0 38 -4,-1.5 4,-2.8 2,-0.2 -2,-0.2 0.957 109.0 44.0 -59.6 -52.4 58.0 76.0 -54.8 47 50 A R H X S+ 0 0 197 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.943 117.5 46.1 -58.4 -49.0 58.2 74.2 -58.1 48 51 A E H >X S+ 0 0 26 -4,-2.1 4,-1.2 2,-0.2 3,-0.7 0.952 113.2 48.0 -59.8 -52.5 55.4 71.9 -57.1 49 52 A I H >X S+ 0 0 7 -4,-3.6 3,-1.0 1,-0.3 4,-0.6 0.927 106.9 57.5 -54.6 -47.2 53.1 74.7 -55.9 50 53 A S H >< S+ 0 0 40 -4,-2.8 3,-1.2 1,-0.3 4,-0.3 0.838 100.9 58.4 -52.6 -35.7 53.8 76.7 -59.0 51 54 A L H X< S+ 0 0 100 -4,-1.4 3,-1.7 -3,-0.7 4,-0.5 0.872 95.5 63.1 -63.1 -37.1 52.5 73.7 -61.0 52 55 A L H << S+ 0 0 21 -4,-1.2 3,-0.4 -3,-1.0 11,-0.4 0.662 86.7 74.1 -63.6 -15.6 49.2 74.0 -59.2 53 56 A K T << S+ 0 0 71 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.786 94.9 50.2 -68.7 -26.6 48.7 77.4 -60.7 54 57 A E S < S+ 0 0 145 -3,-1.7 2,-1.9 -4,-0.3 -1,-0.2 0.654 82.2 101.6 -85.7 -14.9 47.9 75.8 -64.1 55 58 A L + 0 0 15 -4,-0.5 2,-0.5 -3,-0.4 8,-0.2 -0.482 55.0 171.1 -70.9 83.3 45.3 73.5 -62.5 56 59 A N + 0 0 82 -2,-1.9 5,-0.1 6,-0.1 -3,-0.0 -0.863 9.4 140.5-107.8 123.8 42.2 75.4 -63.6 57 60 A H > - 0 0 39 -2,-0.5 3,-2.1 3,-0.4 54,-0.0 -0.981 57.1-115.6-154.7 144.8 38.7 74.1 -63.2 58 61 A P T 3 S+ 0 0 86 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.717 116.4 49.1 -56.8 -21.8 35.4 75.7 -62.2 59 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.8 48,-0.1 2,-0.4 0.111 97.6 78.8-107.2 21.6 35.2 73.5 -59.1 60 63 A I B < S-e 140 0B 9 -3,-2.1 -3,-0.4 79,-0.3 2,-0.3 -0.999 87.5-115.9-128.2 127.7 38.7 74.2 -57.9 61 64 A V - 0 0 11 79,-3.1 82,-0.2 -2,-0.4 81,-0.2 -0.465 41.8-116.1 -60.9 122.9 39.6 77.4 -56.1 62 65 A K - 0 0 98 -2,-0.3 16,-2.5 -4,-0.1 2,-0.9 -0.427 14.7-143.0 -68.9 133.7 42.1 79.1 -58.4 63 66 A L E -D 77 0A 13 -11,-0.4 14,-0.3 14,-0.2 3,-0.1 -0.874 20.6-177.3 -95.5 104.1 45.6 79.6 -57.1 64 67 A L E - 0 0 32 12,-2.2 2,-0.3 -2,-0.9 13,-0.2 0.885 58.1 -10.8 -73.4 -41.5 46.4 83.0 -58.5 65 68 A D E -D 76 0A 83 11,-1.6 11,-3.1 2,-0.0 2,-0.4 -0.997 45.8-148.0-159.7 157.7 50.0 83.3 -57.3 66 69 A V E -D 75 0A 21 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.994 20.3-168.9-129.2 120.5 52.7 81.9 -55.1 67 70 A I E -D 74 0A 41 7,-3.4 7,-3.2 -2,-0.4 2,-0.6 -0.942 5.5-166.8-119.5 116.1 55.2 84.3 -53.6 68 71 A H E +D 73 0A 73 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.882 30.5 136.8-100.7 118.7 58.3 83.2 -51.8 69 72 A T E > +D 72 0A 43 3,-2.8 3,-2.9 -2,-0.6 -2,-0.1 -0.966 60.9 5.5-161.6 145.1 60.0 85.9 -49.9 70 73 A E T 3 S- 0 0 146 1,-0.3 3,-0.1 -2,-0.3 -30,-0.1 0.850 125.0 -61.6 47.4 43.6 61.7 86.4 -46.5 71 74 A N T 3 S+ 0 0 98 1,-0.2 2,-0.4 -31,-0.2 -1,-0.3 0.561 117.1 118.6 62.9 5.1 61.4 82.7 -45.7 72 75 A K E < - D 0 69A 65 -3,-2.9 -3,-2.8 -32,-0.1 2,-0.5 -0.815 54.9-152.0-103.8 143.1 57.6 83.4 -46.0 73 76 A L E -CD 35 68A 5 -38,-1.7 -38,-3.6 -2,-0.4 2,-0.5 -0.957 10.0-165.8-119.4 114.9 55.4 81.7 -48.5 74 77 A Y E -CD 34 67A 30 -7,-3.2 -7,-3.4 -2,-0.5 2,-0.5 -0.877 2.3-166.3-104.0 127.7 52.3 83.6 -49.7 75 78 A L E -CD 33 66A 2 -42,-2.7 -42,-2.8 -2,-0.5 2,-0.6 -0.950 6.7-157.0-111.4 127.1 49.6 81.8 -51.6 76 79 A V E -CD 32 65A 4 -11,-3.1 -12,-2.2 -2,-0.5 -11,-1.6 -0.933 17.2-178.2-108.8 121.1 47.0 84.1 -53.4 77 80 A F E -CD 31 63A 18 -46,-2.8 -46,-2.4 -2,-0.6 -14,-0.2 -0.847 36.4 -99.4-118.4 153.8 43.7 82.4 -54.1 78 81 A E E -C 30 0A 49 -16,-2.5 2,-0.3 -2,-0.3 -48,-0.2 -0.422 53.3-117.8 -63.8 147.8 40.5 83.5 -55.8 79 82 A F - 0 0 42 -50,-0.7 2,-0.4 -18,-0.0 -1,-0.1 -0.735 32.5-179.4-100.0 139.7 38.2 84.4 -52.9 80 83 A L - 0 0 15 -2,-0.3 53,-0.1 53,-0.1 52,-0.0 -0.985 27.6-132.2-132.1 140.4 34.8 82.8 -52.0 81 84 A H S S+ 0 0 105 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.633 77.1 24.0 -70.8 -19.3 32.8 84.1 -49.1 82 85 A Q E -F 132 0B 31 50,-1.2 50,-2.8 4,-0.0 2,-0.3 -0.991 60.4-138.9-149.7 154.9 31.9 81.0 -47.2 83 86 A D E > -F 131 0B 20 -2,-0.3 4,-2.1 48,-0.3 48,-0.3 -0.724 32.9-111.3-109.0 164.9 33.0 77.4 -46.6 84 87 A L H > S+ 0 0 0 46,-2.9 4,-3.0 43,-1.1 44,-0.2 0.768 112.9 62.1 -66.3 -26.4 30.8 74.3 -46.3 85 88 A K H > S+ 0 0 85 42,-0.6 4,-2.4 45,-0.3 -1,-0.2 0.966 108.7 41.4 -64.3 -49.8 31.4 73.9 -42.6 86 89 A K H > S+ 0 0 118 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.935 115.8 51.2 -61.1 -45.5 29.9 77.2 -41.8 87 90 A F H X S+ 0 0 7 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.918 110.8 47.7 -59.1 -44.8 27.1 76.6 -44.3 88 91 A M H < S+ 0 0 18 -4,-3.0 -1,-0.2 2,-0.2 -2,-0.2 0.900 111.7 50.1 -64.1 -39.5 26.3 73.2 -42.8 89 92 A D H >< S+ 0 0 106 -4,-2.4 3,-1.2 1,-0.2 4,-0.3 0.931 112.0 48.6 -63.1 -42.9 26.3 74.7 -39.3 90 93 A A H 3< S+ 0 0 82 -4,-2.8 3,-0.3 1,-0.3 -1,-0.2 0.751 114.7 44.6 -68.1 -25.4 23.9 77.4 -40.5 91 94 A S T 3X S+ 0 0 14 -4,-1.6 4,-3.9 -5,-0.2 -1,-0.3 0.270 82.3 109.8 -99.9 9.2 21.7 74.8 -42.2 92 95 A A T <4 S+ 0 0 42 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.1 0.833 76.7 47.5 -54.0 -38.8 21.8 72.5 -39.1 93 96 A L T 4 S+ 0 0 164 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 0.870 127.8 22.5 -73.4 -37.6 18.2 73.1 -38.1 94 97 A T T 4 S- 0 0 111 -3,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.695 103.4-129.1-102.8 -24.6 16.6 72.5 -41.5 95 98 A G < - 0 0 6 -4,-3.9 -3,-0.1 -7,-0.2 99,-0.1 0.193 33.3 -75.0 85.0 147.3 19.2 70.5 -43.3 96 99 A I - 0 0 10 97,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.659 61.0-106.1 -74.7 128.4 20.7 71.2 -46.7 97 100 A P >> - 0 0 79 0, 0.0 4,-2.2 0, 0.0 3,-0.8 -0.251 26.3-118.1 -55.7 148.0 18.0 70.3 -49.2 98 101 A L H 3> S+ 0 0 62 1,-0.3 4,-3.5 2,-0.2 5,-0.3 0.881 112.5 58.8 -56.4 -42.2 18.8 67.1 -51.1 99 102 A P H 3> S+ 0 0 67 0, 0.0 4,-1.9 0, 0.0 188,-0.4 0.864 110.7 43.2 -55.8 -35.8 18.9 68.8 -54.5 100 103 A L H <> S+ 0 0 4 -3,-0.8 4,-2.8 2,-0.2 -2,-0.2 0.867 111.9 52.0 -77.3 -39.4 21.7 71.1 -53.1 101 104 A I H X S+ 0 0 6 -4,-2.2 4,-2.8 1,-0.2 5,-0.2 0.952 113.5 46.8 -58.6 -48.0 23.5 68.3 -51.4 102 105 A K H X S+ 0 0 12 -4,-3.5 4,-2.5 2,-0.2 -2,-0.2 0.896 111.2 49.9 -62.4 -42.8 23.4 66.4 -54.7 103 106 A S H X S+ 0 0 4 -4,-1.9 4,-2.7 -5,-0.3 -1,-0.2 0.943 113.4 46.7 -60.6 -48.2 24.5 69.4 -56.7 104 107 A Y H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.911 112.8 48.4 -60.9 -45.1 27.5 70.0 -54.4 105 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 -5,-0.2 -1,-0.2 0.933 112.7 49.0 -62.0 -44.1 28.5 66.3 -54.4 106 109 A F H X S+ 0 0 52 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.930 113.1 46.4 -60.8 -47.6 28.3 66.2 -58.2 107 110 A Q H X S+ 0 0 11 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.903 112.1 51.2 -62.7 -41.8 30.4 69.4 -58.6 108 111 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.894 109.6 49.9 -63.1 -39.9 32.9 68.2 -56.0 109 112 A L H X S+ 0 0 0 -4,-2.4 4,-3.3 2,-0.2 -1,-0.2 0.880 108.8 52.5 -66.1 -37.3 33.3 64.9 -57.9 110 113 A Q H X S+ 0 0 63 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.933 110.4 48.9 -62.6 -43.7 33.8 66.8 -61.2 111 114 A G H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.907 114.6 44.3 -61.2 -44.9 36.6 68.8 -59.4 112 115 A L H X S+ 0 0 0 -4,-2.4 4,-3.6 2,-0.2 5,-0.3 0.917 109.6 54.6 -66.9 -44.8 38.1 65.6 -58.1 113 116 A A H X S+ 0 0 24 -4,-3.3 4,-2.1 1,-0.2 -2,-0.2 0.919 112.1 47.0 -54.6 -41.4 37.8 63.8 -61.4 114 117 A F H X S+ 0 0 46 -4,-2.2 4,-1.0 -5,-0.2 -2,-0.2 0.959 114.9 43.3 -65.3 -52.9 39.7 66.7 -62.9 115 118 A C H ><>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 3,-0.6 0.921 115.8 49.6 -59.2 -44.8 42.4 66.8 -60.3 116 119 A H H ><5S+ 0 0 28 -4,-3.6 3,-1.6 1,-0.3 -1,-0.2 0.859 105.8 54.4 -65.4 -35.8 42.8 63.1 -60.4 117 120 A S H 3<5S+ 0 0 73 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.2 0.733 110.3 50.5 -69.5 -19.4 43.0 62.9 -64.1 118 121 A H T <<5S- 0 0 83 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.189 120.7-110.4-101.5 15.6 45.9 65.4 -63.7 119 122 A R T < 5S+ 0 0 195 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.885 74.9 135.0 59.0 40.5 47.6 63.3 -61.1 120 123 A V < - 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0 0 15 -2,-0.3 -9,-0.1 1,-0.1 -10,-0.0 -0.306 29.6-140.8 -57.7 140.4 30.0 64.0 -38.8 199 202 A L S S+ 0 0 24 -11,-0.4 -1,-0.1 1,-0.3 -34,-0.1 0.956 91.7 15.7 -69.8 -49.1 30.1 60.4 -39.9 200 203 A F + 0 0 2 -36,-0.3 2,-1.9 2,-0.1 -1,-0.3 -0.708 69.6 179.5-127.6 78.5 33.3 59.4 -38.0 201 204 A P + 0 0 35 0, 0.0 -37,-0.1 0, 0.0 7,-0.1 -0.332 15.7 175.1 -81.2 64.3 34.2 62.1 -35.4 202 205 A G - 0 0 3 -2,-1.9 -39,-0.4 1,-0.1 -38,-0.2 -0.343 24.1-163.3 -68.2 145.8 37.3 60.5 -34.0 203 206 A D S S+ 0 0 132 1,-0.1 2,-0.3 -40,-0.1 -1,-0.1 0.257 78.1 26.0-112.9 11.5 39.3 62.5 -31.5 204 207 A S S > S- 0 0 45 1,-0.1 4,-2.5 -41,-0.0 5,-0.2 -0.946 90.3-103.4-160.9 159.0 42.5 60.4 -31.8 205 208 A E H > S+ 0 0 128 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.905 122.9 43.8 -60.7 -38.2 43.9 58.4 -34.7 206 209 A I H > S+ 0 0 81 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.874 112.7 51.0 -75.0 -35.5 42.9 55.1 -33.0 207 210 A D H > S+ 0 0 26 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.861 110.1 52.3 -66.8 -33.5 39.5 56.4 -32.1 208 211 A Q H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.957 111.9 45.0 -64.9 -49.9 39.0 57.5 -35.7 209 212 A L H X S+ 0 0 4 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.922 114.4 48.1 -60.8 -44.6 39.9 54.1 -37.0 210 213 A F H X S+ 0 0 36 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.828 107.7 54.8 -70.0 -29.8 37.7 52.3 -34.4 211 214 A R H X S+ 0 0 92 -4,-2.0 4,-1.2 2,-0.2 -1,-0.2 0.915 110.6 47.1 -67.2 -38.9 34.8 54.6 -35.2 212 215 A I H >X S+ 0 0 0 -4,-2.1 4,-3.4 1,-0.2 3,-0.7 0.970 114.4 47.3 -63.6 -48.5 35.2 53.6 -38.8 213 216 A F H 3X S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.3 -2,-0.2 0.879 107.0 56.3 -59.6 -41.6 35.4 49.9 -37.8 214 217 A R H 3< S+ 0 0 99 -4,-2.8 -1,-0.3 2,-0.2 -2,-0.2 0.807 118.9 33.2 -63.1 -28.6 32.4 50.1 -35.5 215 218 A T H << S+ 0 0 33 -4,-1.2 28,-2.7 -3,-0.7 -2,-0.2 0.909 130.3 28.8 -93.2 -50.3 30.3 51.3 -38.4 216 219 A L H < S- 0 0 5 -4,-3.4 26,-0.3 26,-0.2 -3,-0.2 0.492 115.5-104.0 -91.0 -2.6 31.7 49.6 -41.5 217 220 A G < - 0 0 6 -4,-1.9 24,-0.2 -5,-0.4 -1,-0.2 0.217 44.6 -68.6 90.9 143.2 32.9 46.5 -39.7 218 221 A T - 0 0 18 22,-2.2 24,-0.1 -4,-0.1 -8,-0.0 -0.522 64.1-116.4 -65.7 126.2 36.5 45.7 -38.8 219 222 A P - 0 0 3 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.316 37.6-179.1 -67.2 147.8 38.2 45.1 -42.2 220 223 A D > - 0 0 72 -3,-0.0 4,-2.7 -2,-0.0 7,-0.2 -0.787 46.9 -86.4-135.3 179.3 39.6 41.6 -43.0 221 224 A E T 4 S+ 0 0 80 -2,-0.2 6,-0.1 1,-0.2 0, 0.0 0.739 121.2 61.9 -63.0 -22.8 41.4 40.0 -45.9 222 225 A V T 4 S+ 0 0 121 2,-0.2 -1,-0.2 1,-0.2 0, 0.0 0.987 117.6 24.4 -67.4 -58.0 38.0 39.2 -47.5 223 226 A V T 4 S+ 0 0 69 1,-0.2 44,-0.5 43,-0.0 -2,-0.2 0.759 138.4 29.1 -80.5 -23.2 36.9 42.8 -48.0 224 227 A W S >< S- 0 0 5 -4,-2.7 3,-2.4 42,-0.1 4,-0.3 -0.658 76.9-153.2-139.6 83.6 40.4 44.3 -48.0 225 228 A P T 3 S+ 0 0 73 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.302 86.1 19.7 -55.6 131.7 43.2 42.0 -49.3 226 229 A G T > S+ 0 0 32 41,-0.0 3,-2.3 4,-0.0 4,-0.3 0.163 86.5 117.7 94.5 -18.2 46.4 43.1 -47.8 227 230 A V G X S+ 0 0 0 -3,-2.4 3,-1.5 1,-0.3 6,-0.1 0.855 71.8 56.2 -52.3 -39.9 44.8 45.0 -44.8 228 231 A T G 3 S+ 0 0 61 -4,-0.3 -1,-0.3 1,-0.3 -7,-0.0 0.558 106.1 52.6 -71.4 -6.5 46.4 42.7 -42.2 229 232 A S G < S+ 0 0 102 -3,-2.3 -1,-0.3 5,-0.1 -2,-0.2 0.307 81.8 123.1-107.2 3.5 49.9 43.5 -43.6 230 233 A M S X S- 0 0 32 -3,-1.5 3,-1.7 -4,-0.3 -57,-0.1 -0.380 76.0-107.6 -68.1 147.3 49.4 47.2 -43.4 231 234 A P T 3 S+ 0 0 83 0, 0.0 -58,-0.2 0, 0.0 -1,-0.1 0.832 113.7 26.9 -40.3 -54.1 52.0 49.1 -41.3 232 235 A D T 3 S+ 0 0 79 -60,-2.9 2,-0.2 2,-0.1 -59,-0.2 0.248 88.9 123.5-102.0 13.9 49.8 50.0 -38.3 233 236 A Y < - 0 0 22 -3,-1.7 -5,-0.0 -61,-0.4 3,-0.0 -0.515 42.4-164.4 -71.5 142.6 47.4 47.1 -38.5 234 237 A K > - 0 0 105 -2,-0.2 3,-2.7 1,-0.1 -5,-0.1 -0.996 25.3-140.8-132.1 128.3 47.3 45.0 -35.3 235 238 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.736 102.9 69.0 -57.9 -18.7 45.8 41.6 -35.0 236 239 A S T 3 + 0 0 101 2,-0.0 3,-0.1 -3,-0.0 -3,-0.0 0.443 67.7 122.9 -80.9 0.7 44.5 42.8 -31.6 237 240 A F S < S- 0 0 12 -3,-2.7 2,-0.0 1,-0.1 -4,-0.0 -0.377 74.3-108.9 -58.5 138.9 42.1 45.3 -33.3 238 241 A P - 0 0 56 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.417 28.6-123.7 -68.6 153.3 38.6 44.4 -32.0 239 242 A K - 0 0 155 -3,-0.1 2,-0.3 -22,-0.1 -25,-0.0 -0.842 32.1-175.9-106.0 103.9 36.4 42.7 -34.6 240 243 A W - 0 0 78 -2,-0.8 -22,-2.2 -27,-0.0 2,-0.2 -0.750 25.6-118.9 -97.4 143.7 33.1 44.7 -35.0 241 244 A A - 0 0 74 -2,-0.3 -24,-0.4 -24,-0.2 2,-0.1 -0.529 37.2-100.7 -78.5 146.4 30.3 43.5 -37.3 242 245 A R - 0 0 118 -26,-0.3 2,-0.2 -2,-0.2 -26,-0.2 -0.409 38.5-127.7 -65.5 142.5 29.4 45.8 -40.1 243 246 A Q - 0 0 71 -28,-2.7 2,-0.1 1,-0.1 5,-0.1 -0.642 32.9 -90.0 -91.0 152.6 26.3 47.9 -39.3 244 247 A D >> - 0 0 106 -2,-0.2 3,-1.5 1,-0.2 4,-0.5 -0.412 34.2-134.6 -60.7 133.6 23.4 47.9 -41.7 245 248 A F H >> S+ 0 0 26 1,-0.3 4,-1.1 2,-0.2 3,-0.7 0.746 100.3 67.7 -63.8 -25.3 24.0 50.8 -44.1 246 249 A S H 34 S+ 0 0 56 1,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.646 98.7 54.8 -69.1 -14.2 20.3 52.1 -43.8 247 250 A K H <4 S+ 0 0 134 -3,-1.5 -1,-0.2 2,-0.1 -2,-0.2 0.702 100.9 59.9 -90.6 -22.7 21.2 53.0 -40.2 248 251 A V H << S+ 0 0 24 -3,-0.7 -2,-0.2 -4,-0.5 -3,-0.1 0.913 119.4 15.4 -76.7 -45.5 24.2 55.1 -41.1 249 252 A V S >< S- 0 0 0 -4,-1.1 3,-2.6 3,-0.1 -1,-0.2 -0.218 90.9-160.5-126.3 49.1 22.7 57.8 -43.3 250 253 A P T 3 + 0 0 69 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.411 68.4 21.7 -65.5 147.7 19.0 57.8 -42.7 251 254 A P T 3 S+ 0 0 125 0, 0.0 -4,-0.1 0, 0.0 -5,-0.0 -0.778 87.8 123.0-102.9 35.4 16.8 58.9 -44.5 252 255 A L < - 0 0 8 -3,-2.6 -3,-0.1 1,-0.1 -61,-0.0 -0.260 63.6-114.0 -55.8 138.0 19.0 58.9 -47.6 253 256 A D > - 0 0 57 1,-0.1 4,-2.8 -3,-0.1 3,-0.3 -0.212 29.1 -97.4 -71.0 165.4 17.5 56.9 -50.5 254 257 A E H > S+ 0 0 111 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.793 122.8 56.2 -55.0 -34.5 19.0 53.7 -51.9 255 258 A D H > S+ 0 0 74 2,-0.2 4,-2.4 1,-0.2 27,-0.3 0.953 113.0 42.2 -62.4 -47.6 20.6 55.6 -54.8 256 259 A G H > S+ 0 0 0 -3,-0.3 4,-2.8 2,-0.2 -2,-0.2 0.922 115.9 47.7 -63.7 -47.2 22.4 57.8 -52.3 257 260 A R H X S+ 0 0 62 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.874 110.9 53.0 -62.6 -38.7 23.3 54.9 -49.9 258 261 A S H X S+ 0 0 37 -4,-2.7 4,-1.7 -5,-0.3 -2,-0.2 0.950 111.6 44.5 -62.7 -48.5 24.5 52.9 -52.9 259 262 A L H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 3,-0.4 0.964 113.6 50.7 -60.8 -48.2 26.9 55.6 -54.0 260 263 A L H X S+ 0 0 0 -4,-2.8 4,-1.5 1,-0.2 3,-0.4 0.920 106.6 54.4 -55.7 -45.7 28.1 56.3 -50.5 261 264 A S H < S+ 0 0 30 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.862 109.3 48.0 -59.2 -34.3 28.8 52.6 -49.9 262 265 A Q H >< S+ 0 0 66 -4,-1.7 10,-2.3 -3,-0.4 3,-0.6 0.770 110.3 51.5 -76.8 -25.1 31.0 52.6 -53.0 263 266 A M H 3< S+ 0 0 0 -4,-1.7 -76,-0.3 -3,-0.4 -2,-0.2 0.697 113.3 47.2 -81.2 -17.6 32.8 55.7 -51.9 264 267 A L T 3< S+ 0 0 0 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.157 75.0 137.7-110.2 18.7 33.4 54.1 -48.5 265 268 A H < - 0 0 63 -3,-0.6 6,-0.2 1,-0.1 -3,-0.1 -0.413 53.5-136.5 -62.0 139.3 34.7 50.7 -49.6 266 269 A Y S S+ 0 0 13 -50,-0.1 -97,-0.2 4,-0.1 -1,-0.1 0.948 87.0 77.5 -63.5 -50.9 37.6 49.7 -47.4 267 270 A D S >> S- 0 0 24 -44,-0.5 4,-2.1 1,-0.2 3,-1.9 -0.477 75.5-148.5 -65.1 113.2 39.8 48.5 -50.3 268 271 A P T 34 S+ 0 0 26 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.840 98.1 57.0 -52.2 -29.5 41.2 51.6 -51.9 269 272 A N T 34 S+ 0 0 153 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.696 108.8 42.3 -77.5 -19.1 41.1 49.7 -55.2 270 273 A K T <4 S+ 0 0 102 -3,-1.9 -1,-0.2 2,-0.1 3,-0.1 0.699 89.4 109.3 -95.7 -23.9 37.4 48.8 -55.0 271 274 A R S < S- 0 0 12 -4,-2.1 -8,-0.2 -6,-0.2 -9,-0.1 -0.249 82.0-102.6 -54.6 134.8 36.5 52.4 -53.9 272 275 A I - 0 0 18 -10,-2.3 2,-0.1 -13,-0.2 -1,-0.1 -0.215 32.2-122.7 -62.3 145.6 34.7 54.2 -56.7 273 276 A S > - 0 0 57 1,-0.1 4,-2.4 -3,-0.1 5,-0.2 -0.478 22.3-113.4 -83.5 164.8 36.6 56.7 -58.8 274 277 A A H > S+ 0 0 3 1,-0.2 4,-1.6 2,-0.2 -161,-0.1 0.940 118.7 51.1 -62.1 -44.2 35.4 60.3 -59.0 275 278 A K H > S+ 0 0 170 1,-0.2 4,-0.7 2,-0.2 3,-0.3 0.931 111.8 44.5 -57.4 -50.3 34.7 59.7 -62.7 276 279 A A H >4 S+ 0 0 46 1,-0.2 3,-1.1 2,-0.2 4,-0.3 0.888 108.6 58.2 -64.0 -38.9 32.7 56.5 -62.2 277 280 A A H >< S+ 0 0 0 -4,-2.4 3,-1.5 1,-0.3 -1,-0.2 0.836 96.8 62.6 -61.4 -32.2 30.8 58.1 -59.3 278 281 A L H 3< S+ 0 0 42 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.808 102.4 51.1 -62.8 -28.5 29.6 60.9 -61.7 279 282 A A T << S+ 0 0 85 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.474 82.7 123.2 -87.3 -3.3 27.8 58.2 -63.7 280 283 A H S X S- 0 0 17 -3,-1.5 3,-2.3 -4,-0.3 4,-0.1 -0.321 74.4-119.4 -62.8 141.3 26.0 56.8 -60.6 281 284 A P G > S+ 0 0 81 0, 0.0 3,-1.7 0, 0.0 4,-0.3 0.679 106.8 79.1 -53.6 -21.4 22.2 56.7 -60.9 282 285 A F G 3 S+ 0 0 1 -27,-0.3 3,-0.5 1,-0.3 -26,-0.1 0.859 92.8 50.3 -57.5 -33.1 22.1 59.0 -57.9 283 286 A F G X S+ 0 0 11 -3,-2.3 3,-1.9 -6,-0.2 -1,-0.3 0.374 75.9 106.0 -89.3 8.1 22.9 61.9 -60.2 284 287 A Q T < S+ 0 0 159 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.867 92.2 31.5 -53.9 -40.2 20.2 61.1 -62.8 285 288 A D T 3 S+ 0 0 88 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.071 87.7 148.0-107.8 25.2 18.1 64.1 -61.6 286 289 A V < + 0 0 40 -3,-1.9 2,-0.2 -184,-0.1 -186,-0.1 -0.283 17.1 169.9 -63.7 144.5 20.9 66.4 -60.5 287 290 A T - 0 0 81 -188,-0.4 -2,-0.0 2,-0.0 -1,-0.0 -0.769 38.6-109.0-139.2-177.8 20.4 70.1 -60.8 288 291 A K - 0 0 130 -2,-0.2 -188,-0.1 -185,-0.1 -151,-0.1 -0.745 39.2-171.6-125.0 84.8 22.1 73.3 -59.7 289 292 A P - 0 0 33 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.248 27.3-111.0 -71.4 161.6 20.0 75.0 -57.0 290 293 A V - 0 0 117 -154,-0.0 -155,-0.1 -2,-0.0 2,-0.1 -0.817 32.9-135.8 -92.5 123.5 20.7 78.4 -55.5 291 294 A P - 0 0 9 0, 0.0 2,-1.1 0, 0.0 -155,-0.0 -0.441 15.6-118.4 -79.2 160.2 21.9 78.2 -51.9 292 295 A H + 0 0 166 -2,-0.1 2,-0.5 2,-0.1 -158,-0.0 -0.797 44.5 178.5 -97.1 90.3 20.4 80.5 -49.3 293 296 A L - 0 0 26 -2,-1.1 2,-0.7 -159,-0.1 -159,-0.0 -0.856 20.0-163.8-100.5 127.9 23.7 82.3 -48.3 294 297 A R 0 0 198 -2,-0.5 -2,-0.1 1,-0.2 0, 0.0 -0.885 360.0 360.0-111.8 97.7 23.7 85.0 -45.7 295 298 A L 0 0 113 -2,-0.7 -1,-0.2 -213,-0.0 -2,-0.0 0.751 360.0 360.0 -89.7 360.0 27.0 86.9 -46.0