==== 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 15-FEB-11 3QQK . 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) . 15041.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 59.5 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 . 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 20 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 24.8 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 0 2 2 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 46 0, 0.0 5,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 174.6 79.8 164.9 -48.1 2 2 A E + 0 0 148 1,-0.2 22,-0.0 3,-0.1 3,-0.0 0.738 360.0 53.2 -80.7 -25.0 80.1 168.5 -49.3 3 3 A N S S+ 0 0 76 1,-0.1 21,-1.8 20,-0.1 22,-0.4 0.570 110.0 58.7 -84.8 -10.2 78.1 167.7 -52.5 4 4 A F E -A 23 0A 16 19,-0.2 2,-0.6 20,-0.1 19,-0.2 -0.967 67.3-154.1-126.0 137.9 75.3 166.2 -50.4 5 5 A Q E -A 22 0A 87 17,-1.8 17,-1.5 -2,-0.4 -3,-0.1 -0.941 26.2-125.8-111.4 116.1 73.2 167.7 -47.7 6 6 A K E +A 21 0A 111 -2,-0.6 15,-0.2 15,-0.2 3,-0.1 -0.331 29.0 176.1 -60.4 136.5 71.8 165.2 -45.2 7 7 A V E - 0 0 63 13,-3.0 2,-0.3 1,-0.5 14,-0.2 0.749 66.6 -17.3-106.8 -46.9 68.0 165.4 -44.8 8 8 A E E -A 20 0A 116 12,-1.2 12,-2.7 3,-0.0 2,-0.8 -0.980 63.3-109.0-156.6 157.8 67.4 162.5 -42.4 9 9 A K E -A 19 0A 132 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.853 28.2-165.8 -93.8 110.0 69.2 159.4 -41.2 10 10 A I E - 0 0 84 8,-1.7 2,-0.3 -2,-0.8 9,-0.2 0.768 53.8 -71.7 -67.9 -27.7 67.3 156.6 -42.8 11 11 A G E -A 18 0A 28 7,-1.6 7,-2.9 -3,-0.1 2,-0.9 -0.897 47.9 -72.1 155.4 175.8 68.9 154.0 -40.6 12 12 A E E -A 17 0A 107 -2,-0.3 5,-0.2 5,-0.2 7,-0.0 -0.812 55.6-161.0-104.3 91.1 71.9 152.0 -39.6 13 13 A G - 0 0 18 -2,-0.9 5,-0.0 3,-0.8 -1,-0.0 0.326 34.3 -87.4 -57.0-168.6 72.4 149.5 -42.4 14 14 A T S S+ 0 0 30 1,-0.1 -1,-0.1 141,-0.1 3,-0.1 0.813 125.1 20.4 -75.6 -33.7 74.3 146.2 -42.5 15 15 A Y S S- 0 0 25 1,-0.1 21,-0.5 140,-0.1 2,-0.2 0.773 132.0 -34.9-104.6 -38.5 77.6 147.8 -43.5 16 16 A G E S- B 0 35A 16 19,-0.1 -3,-0.8 20,-0.0 2,-0.3 -0.648 81.1 -40.4-154.9-147.9 77.1 151.4 -42.5 17 17 A V E -AB 12 34A 36 17,-1.1 17,-2.7 -5,-0.2 2,-0.5 -0.723 40.9-149.8-100.0 148.4 74.7 154.4 -42.2 18 18 A V E -AB 11 33A 28 -7,-2.9 -8,-1.7 -2,-0.3 -7,-1.6 -0.975 16.7-178.6-122.3 127.8 72.0 155.3 -44.6 19 19 A Y E -AB 9 32A 22 13,-2.8 13,-3.4 -2,-0.5 2,-0.6 -0.897 30.6-127.5-123.9 152.4 70.8 158.9 -45.2 20 20 A K E +AB 8 31A 40 -12,-2.7 -13,-3.0 -2,-0.3 -12,-1.2 -0.864 48.1 173.9 -91.7 128.8 68.2 160.6 -47.3 21 21 A A E -AB 6 30A 0 9,-3.1 9,-3.4 -2,-0.6 2,-0.4 -0.962 31.6-135.7-141.6 159.5 70.2 163.3 -49.1 22 22 A R E -AB 5 29A 87 -17,-1.5 -17,-1.8 -2,-0.3 2,-1.2 -0.950 27.8-120.1-116.8 132.3 69.9 166.0 -51.8 23 23 A N E > -A 4 0A 31 5,-3.1 4,-3.5 -2,-0.4 5,-0.3 -0.568 25.6-144.6 -70.0 98.3 72.6 166.6 -54.4 24 24 A K T 4 S+ 0 0 117 -21,-1.8 -1,-0.2 -2,-1.2 -20,-0.1 0.552 95.1 35.5 -43.0 -10.9 73.4 170.2 -53.5 25 25 A L T 4 S+ 0 0 143 -22,-0.4 -1,-0.2 3,-0.1 -2,-0.1 0.759 125.0 33.4-113.4 -43.5 73.9 170.9 -57.2 26 26 A T T 4 S- 0 0 94 -3,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.634 92.5-133.1 -89.5 -15.7 71.4 168.8 -59.1 27 27 A G < + 0 0 43 -4,-3.5 2,-0.2 1,-0.3 -3,-0.1 0.519 53.8 150.9 75.5 3.1 68.7 169.0 -56.5 28 28 A E - 0 0 100 -5,-0.3 -5,-3.1 -6,-0.1 2,-0.5 -0.476 42.5-136.3 -71.7 137.4 68.2 165.3 -56.9 29 29 A V E +B 22 0A 54 -7,-0.2 50,-0.7 -2,-0.2 2,-0.3 -0.831 36.3 162.1 -96.8 129.9 67.0 163.4 -53.7 30 30 A V E -BC 21 78A 1 -9,-3.4 -9,-3.1 -2,-0.5 2,-0.5 -0.855 43.0-109.4-141.1 173.4 68.8 160.1 -53.0 31 31 A A E -BC 20 77A 17 46,-2.5 46,-2.8 -2,-0.3 2,-0.5 -0.951 35.3-160.5-107.8 123.8 69.6 157.4 -50.5 32 32 A L E -BC 19 76A 6 -13,-3.4 -13,-2.8 -2,-0.5 2,-0.5 -0.924 6.5-164.9-113.8 123.4 73.2 157.6 -49.4 33 33 A K E -BC 18 75A 6 42,-2.6 42,-2.4 -2,-0.5 2,-0.5 -0.919 7.5-157.4-107.4 126.6 75.0 154.7 -47.8 34 34 A K E -BC 17 74A 43 -17,-2.7 -17,-1.1 -2,-0.5 2,-0.4 -0.896 7.0-156.8-105.5 128.8 78.3 155.4 -46.1 35 35 A I E BC 16 73A 8 38,-3.2 38,-1.6 -2,-0.5 -19,-0.1 -0.851 360.0 360.0-108.6 144.0 80.7 152.5 -45.6 36 36 A R 0 0 102 -21,-0.5 -1,-0.1 -2,-0.4 36,-0.1 0.008 360.0 360.0 -33.6 360.0 83.5 152.3 -42.9 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 55 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.8 89.1 149.4 -42.7 39 42 A E + 0 0 196 0, 0.0 32,-0.0 0, 0.0 0, 0.0 0.428 360.0 44.1-138.0 -14.3 92.7 149.9 -43.8 40 43 A G S S- 0 0 68 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.831 80.8-151.2-103.3 -43.6 93.0 147.7 -46.9 41 44 A V - 0 0 60 30,-0.1 30,-0.0 2,-0.0 0, 0.0 0.855 23.5-111.7 67.7 107.0 89.9 148.2 -49.0 42 45 A P - 0 0 41 0, 0.0 4,-0.1 0, 0.0 107,-0.0 0.090 17.9-159.0 -59.4 175.6 89.1 145.1 -51.1 43 46 A S S > S+ 0 0 58 2,-0.1 4,-1.3 3,-0.1 5,-0.2 0.576 91.1 57.4-125.0 -43.1 89.3 144.8 -54.9 44 47 A T H > S+ 0 0 91 1,-0.2 4,-0.7 2,-0.2 103,-0.0 0.712 109.5 53.8 -64.7 -17.4 86.9 141.9 -55.6 45 48 A A H > S+ 0 0 6 2,-0.2 4,-2.8 3,-0.2 3,-0.3 0.949 103.6 49.0 -80.5 -55.9 84.4 144.1 -53.8 46 49 A I H 4 S+ 0 0 68 1,-0.3 4,-0.3 2,-0.2 -2,-0.2 0.725 117.4 45.4 -57.7 -21.1 84.7 147.3 -55.9 47 50 A R H X S+ 0 0 147 -4,-1.3 4,-1.1 2,-0.2 -1,-0.3 0.738 109.9 52.7 -91.7 -27.9 84.4 145.0 -58.9 48 51 A E H X S+ 0 0 16 -4,-0.7 4,-1.4 -3,-0.3 -2,-0.2 0.812 105.5 56.2 -74.0 -30.3 81.5 143.1 -57.4 49 52 A I H X S+ 0 0 9 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.782 99.6 61.2 -69.8 -27.0 79.9 146.6 -56.9 50 53 A S H > S+ 0 0 48 -4,-0.3 4,-1.7 -5,-0.3 -1,-0.2 0.886 99.0 53.8 -66.9 -39.9 80.3 147.1 -60.6 51 54 A L H < S+ 0 0 80 -4,-1.1 4,-0.5 1,-0.2 3,-0.4 0.944 109.7 49.6 -58.9 -45.7 78.1 144.2 -61.3 52 55 A L H >< S+ 0 0 33 -4,-1.4 3,-0.9 1,-0.2 11,-0.4 0.876 108.7 51.6 -60.7 -40.1 75.5 145.8 -59.1 53 56 A K H 3< S+ 0 0 61 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.762 106.2 54.4 -70.9 -25.3 75.8 149.2 -60.9 54 57 A E T 3< S+ 0 0 139 -4,-1.7 2,-0.4 -3,-0.4 -1,-0.2 0.529 83.6 111.3 -84.5 -6.7 75.3 147.6 -64.3 55 58 A L < + 0 0 13 -3,-0.9 2,-0.5 -4,-0.5 8,-0.3 -0.552 43.0 177.2 -71.7 121.7 72.0 146.1 -63.1 56 59 A N + 0 0 132 -2,-0.4 5,-0.1 6,-0.1 -3,-0.0 -0.953 20.9 127.6-130.2 112.5 69.1 147.7 -64.8 57 60 A H > - 0 0 33 -2,-0.5 3,-2.0 3,-0.4 54,-0.0 -0.933 61.1-121.0-162.3 138.7 65.6 146.3 -63.9 58 61 A P T 3 S+ 0 0 88 0, 0.0 80,-0.1 0, 0.0 4,-0.1 0.692 112.9 51.4 -56.9 -18.8 62.4 148.0 -62.8 59 62 A N T 3 S+ 0 0 7 80,-0.1 81,-2.6 48,-0.1 2,-0.4 0.106 97.1 77.5-108.3 21.3 62.3 145.8 -59.6 60 63 A I B < S-e 140 0B 8 -3,-2.0 -3,-0.4 79,-0.3 81,-0.2 -0.995 86.1-114.5-132.1 126.4 65.9 146.6 -58.5 61 64 A V - 0 0 12 79,-2.8 2,-0.4 -2,-0.4 -6,-0.1 -0.355 39.2-115.7 -58.0 131.3 66.9 149.8 -56.8 62 65 A K - 0 0 69 -4,-0.1 16,-2.1 -2,-0.1 2,-0.9 -0.578 14.2-145.4 -77.8 127.0 69.3 151.7 -59.1 63 66 A L E +D 77 0A 5 -2,-0.4 14,-0.3 -11,-0.4 3,-0.1 -0.835 22.5 179.7 -89.4 108.7 72.8 152.2 -57.8 64 67 A L E - 0 0 44 12,-2.6 2,-0.3 -2,-0.9 13,-0.2 0.906 56.3 -0.7 -79.6 -46.8 73.5 155.7 -59.3 65 68 A D E -D 76 0A 92 11,-1.4 11,-3.4 2,-0.0 2,-0.4 -0.994 49.0-152.5-149.0 153.8 77.1 156.3 -58.1 66 69 A V E -D 75 0A 46 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.992 17.8-172.0-127.3 121.0 79.9 154.8 -56.0 67 70 A I E -D 74 0A 50 7,-3.1 7,-2.9 -2,-0.4 2,-0.6 -0.943 7.7-169.4-123.6 116.4 82.4 157.2 -54.4 68 71 A H E +D 73 0A 106 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.901 32.4 132.7-103.1 112.9 85.6 156.0 -52.6 69 72 A T E > +D 72 0A 55 3,-2.4 3,-1.2 -2,-0.6 -2,-0.1 -0.937 58.9 7.9-162.2 137.9 87.2 158.8 -50.6 70 73 A E T 3 S- 0 0 152 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.931 123.8 -58.5 58.3 51.8 88.7 159.3 -47.1 71 74 A N T 3 S+ 0 0 114 1,-0.2 2,-0.4 -35,-0.1 -1,-0.3 0.616 119.3 109.4 56.4 10.0 88.6 155.7 -46.0 72 75 A K E < - D 0 69A 88 -3,-1.2 -3,-2.4 -36,-0.1 2,-0.5 -0.895 57.4-154.0-116.8 147.1 84.8 156.0 -46.6 73 76 A L E -CD 35 68A 31 -38,-1.6 -38,-3.2 -2,-0.4 2,-0.4 -0.990 12.5-163.8-121.1 124.6 82.9 154.3 -49.4 74 77 A Y E -CD 34 67A 23 -7,-2.9 -7,-3.1 -2,-0.5 2,-0.5 -0.933 5.9-166.3-113.5 133.1 79.6 156.0 -50.5 75 78 A L E -CD 33 66A 14 -42,-2.4 -42,-2.6 -2,-0.4 2,-0.6 -0.980 10.1-154.1-118.6 123.6 76.9 154.3 -52.5 76 79 A V E -CD 32 65A 2 -11,-3.4 -12,-2.6 -2,-0.5 -11,-1.4 -0.893 16.9-177.2-103.8 120.4 74.3 156.6 -54.0 77 80 A F E -CD 31 63A 39 -46,-2.8 -46,-2.5 -2,-0.6 -14,-0.2 -0.824 35.5 -99.4-116.6 154.0 70.9 155.0 -54.7 78 81 A E E -C 30 0A 50 -16,-2.1 2,-0.4 -2,-0.3 -48,-0.2 -0.457 51.8-113.7 -64.9 143.4 67.7 156.2 -56.3 79 82 A F - 0 0 43 -50,-0.7 2,-0.3 -2,-0.1 -1,-0.1 -0.677 30.8-171.9 -90.3 133.0 65.4 157.1 -53.4 80 83 A L - 0 0 18 -2,-0.4 53,-0.1 1,-0.1 3,-0.0 -0.914 22.5-133.0-117.1 150.0 62.1 155.3 -52.6 81 84 A H S S+ 0 0 105 -2,-0.3 2,-0.3 51,-0.3 52,-0.1 0.719 75.6 18.1 -82.3 -19.9 59.7 156.5 -50.0 82 85 A Q E -F 132 0B 17 50,-1.4 50,-3.0 4,-0.0 2,-0.3 -0.993 61.0-136.8-150.2 153.3 58.8 153.5 -48.0 83 86 A D E > -F 131 0B 50 -2,-0.3 4,-1.9 48,-0.3 48,-0.2 -0.718 31.0-113.0-105.6 161.2 60.0 150.0 -47.1 84 87 A L H > S+ 0 0 0 46,-3.0 4,-2.6 43,-1.0 44,-0.2 0.789 112.6 60.1 -64.4 -27.6 57.9 146.9 -46.9 85 88 A K H > S+ 0 0 84 42,-0.9 4,-2.4 45,-0.2 -1,-0.2 0.961 108.6 43.9 -64.7 -48.1 58.4 146.5 -43.1 86 89 A K H > S+ 0 0 125 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.910 113.9 51.0 -62.0 -41.6 56.8 149.9 -42.5 87 90 A F H X S+ 0 0 12 -4,-1.9 4,-1.0 2,-0.2 -1,-0.2 0.900 109.9 49.7 -63.6 -42.9 54.0 149.1 -44.9 88 91 A M H < S+ 0 0 19 -4,-2.6 3,-0.4 2,-0.2 4,-0.3 0.917 111.6 48.2 -63.7 -41.1 53.3 145.8 -43.3 89 92 A D H >< S+ 0 0 102 -4,-2.4 3,-1.2 1,-0.2 4,-0.3 0.929 111.6 50.0 -63.4 -43.4 53.2 147.4 -39.8 90 93 A A H 3< S+ 0 0 73 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.685 116.0 43.7 -67.7 -17.1 50.9 150.1 -41.2 91 94 A S T 3X S+ 0 0 16 -4,-1.0 4,-4.2 -3,-0.4 3,-0.4 0.304 81.1 106.1-109.6 6.4 48.7 147.4 -42.7 92 95 A A T <4 S+ 0 0 46 -3,-1.2 -1,-0.1 -4,-0.3 -2,-0.1 0.748 75.6 55.1 -58.8 -29.7 48.6 145.0 -39.7 93 96 A L T 4 S+ 0 0 173 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.891 129.5 13.3 -72.1 -40.3 45.0 145.9 -38.6 94 97 A T T 4 S- 0 0 112 -3,-0.4 -2,-0.2 -4,-0.1 -1,-0.1 0.652 103.7-129.8-109.4 -23.5 43.5 145.0 -42.0 95 98 A G < - 0 0 7 -4,-4.2 -3,-0.1 -7,-0.2 99,-0.1 0.067 33.9 -68.5 87.3 156.5 46.3 143.2 -43.8 96 99 A I - 0 0 11 97,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.709 61.6-106.2 -81.1 129.4 47.7 143.8 -47.2 97 100 A P >> - 0 0 82 0, 0.0 4,-2.0 0, 0.0 3,-1.5 -0.311 26.5-118.9 -58.6 137.9 45.0 142.9 -49.8 98 101 A L H 3> S+ 0 0 65 1,-0.3 4,-3.4 2,-0.2 5,-0.3 0.848 111.2 58.0 -45.8 -46.6 45.9 139.6 -51.6 99 102 A P H 3> S+ 0 0 67 0, 0.0 4,-1.9 0, 0.0 188,-0.4 0.864 110.5 44.1 -56.2 -34.4 46.0 141.2 -55.1 100 103 A L H <> S+ 0 0 5 -3,-1.5 4,-2.7 2,-0.2 -2,-0.2 0.856 112.3 51.8 -77.4 -36.0 48.8 143.6 -53.8 101 104 A I H X S+ 0 0 6 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.947 112.5 47.1 -62.8 -46.1 50.6 140.7 -52.0 102 105 A K H X S+ 0 0 13 -4,-3.4 4,-2.5 -5,-0.2 -2,-0.2 0.913 111.7 50.1 -63.0 -41.5 50.5 138.8 -55.2 103 106 A S H X S+ 0 0 3 -4,-1.9 4,-2.5 -5,-0.3 5,-0.2 0.942 111.7 47.9 -62.1 -47.8 51.7 141.8 -57.3 104 107 A Y H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.922 112.7 47.9 -60.2 -45.4 54.6 142.4 -54.9 105 108 A L H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.929 111.9 50.4 -61.5 -44.6 55.7 138.7 -54.9 106 109 A F H X S+ 0 0 51 -4,-2.5 4,-1.7 -5,-0.2 -2,-0.2 0.911 112.3 46.7 -59.9 -44.5 55.5 138.6 -58.7 107 110 A Q H X S+ 0 0 9 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.909 110.8 51.7 -67.0 -40.4 57.6 141.7 -59.1 108 111 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.889 108.6 51.6 -64.9 -35.5 60.2 140.5 -56.6 109 112 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 -1,-0.2 0.863 108.2 52.0 -68.2 -35.4 60.5 137.2 -58.4 110 113 A Q H X S+ 0 0 65 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.946 110.5 48.7 -64.5 -45.5 61.1 139.1 -61.7 111 114 A G H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.920 114.7 44.2 -59.4 -44.6 63.8 141.1 -59.9 112 115 A L H X S+ 0 0 0 -4,-2.6 4,-3.5 2,-0.2 5,-0.3 0.914 109.4 55.5 -67.0 -42.7 65.4 137.9 -58.6 113 116 A A H X S+ 0 0 25 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.898 111.2 46.7 -56.7 -39.2 65.1 136.1 -61.9 114 117 A F H X S+ 0 0 46 -4,-2.1 4,-0.8 2,-0.2 -2,-0.2 0.945 114.3 45.5 -67.1 -50.0 67.0 139.0 -63.4 115 118 A C H ><>S+ 0 0 0 -4,-2.5 5,-2.9 1,-0.2 3,-0.8 0.933 114.3 49.0 -57.0 -50.4 69.7 139.1 -60.7 116 119 A H H ><5S+ 0 0 28 -4,-3.5 3,-1.4 1,-0.3 -1,-0.2 0.804 105.6 55.1 -63.2 -34.2 70.1 135.3 -60.8 117 120 A S H 3<5S+ 0 0 69 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.693 109.8 49.8 -74.0 -15.7 70.4 135.1 -64.6 118 121 A H T <<5S- 0 0 90 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.097 121.7-110.3-105.3 21.0 73.3 137.6 -64.2 119 122 A R T < 5S+ 0 0 189 -3,-1.4 2,-0.5 1,-0.2 -3,-0.2 0.802 74.6 135.9 55.0 35.6 74.9 135.5 -61.5 120 123 A V < - 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0 0 30 -3,-2.0 -5,-0.0 -61,-0.4 3,-0.0 -0.522 41.3-162.7 -71.6 136.9 74.7 119.4 -38.7 234 237 A K > - 0 0 103 -2,-0.2 3,-2.4 1,-0.1 -2,-0.1 -0.988 23.0-144.5-124.0 128.8 74.5 117.5 -35.5 235 238 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.769 101.8 68.6 -59.3 -21.4 73.0 113.9 -35.2 236 239 A S T 3 + 0 0 103 2,-0.0 3,-0.1 -3,-0.0 -3,-0.0 0.468 68.5 124.3 -78.8 -1.5 71.7 115.2 -31.9 237 240 A F S < S- 0 0 11 -3,-2.4 -19,-0.0 1,-0.1 -4,-0.0 -0.324 73.8-103.7 -56.4 138.8 69.3 117.6 -33.5 238 241 A P - 0 0 55 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.333 30.0-123.5 -64.9 152.6 65.8 116.9 -32.1 239 242 A K - 0 0 139 -3,-0.1 2,-0.3 -22,-0.0 -25,-0.0 -0.836 34.0-179.9-101.6 100.1 63.5 115.1 -34.6 240 243 A W - 0 0 79 -2,-0.8 -22,-2.5 -21,-0.0 2,-0.2 -0.773 25.3-123.7 -98.9 144.4 60.3 117.1 -35.1 241 244 A A - 0 0 75 -2,-0.3 -24,-0.4 -24,-0.2 2,-0.2 -0.528 36.2 -96.4 -83.1 152.6 57.5 115.9 -37.4 242 245 A R - 0 0 123 -26,-0.3 -26,-0.2 -2,-0.2 2,-0.1 -0.512 40.8-128.7 -69.4 134.4 56.4 118.1 -40.3 243 246 A Q - 0 0 78 -28,-2.2 2,-0.2 -2,-0.2 -1,-0.1 -0.451 35.5 -86.5 -80.4 158.8 53.3 120.2 -39.3 244 247 A D > - 0 0 111 1,-0.1 3,-1.5 -2,-0.1 4,-0.4 -0.499 37.4-136.6 -65.2 129.7 50.3 120.2 -41.5 245 248 A F G >> S+ 0 0 33 1,-0.3 3,-1.2 -2,-0.2 4,-0.9 0.761 95.9 69.8 -62.5 -26.9 51.0 123.0 -44.0 246 249 A S G 34 S+ 0 0 53 1,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.616 95.0 56.4 -67.0 -13.5 47.4 124.4 -43.9 247 250 A K G <4 S+ 0 0 136 -3,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.643 98.0 67.7 -89.9 -17.2 48.1 125.6 -40.3 248 251 A V T <4 S+ 0 0 25 -3,-1.2 -2,-0.2 -4,-0.4 -1,-0.1 0.937 115.3 9.6 -69.2 -56.2 51.1 127.6 -41.6 249 252 A V S >< S- 0 0 0 -4,-0.9 3,-2.2 3,-0.1 -1,-0.2 -0.287 88.9-158.5-126.5 51.7 49.6 130.3 -43.7 250 253 A P T 3 + 0 0 67 0, 0.0 3,-0.1 0, 0.0 -3,-0.0 -0.446 69.1 18.7 -71.1 151.2 45.8 130.4 -43.3 251 254 A P T 3 S+ 0 0 125 0, 0.0 -4,-0.0 0, 0.0 -5,-0.0 -0.821 88.4 123.4-102.5 34.4 43.7 131.4 -45.0 252 255 A L < - 0 0 8 -3,-2.2 -3,-0.1 1,-0.1 5,-0.0 -0.177 64.8-109.5 -49.5 138.5 46.0 131.5 -48.1 253 256 A D > - 0 0 56 1,-0.1 4,-2.6 -3,-0.1 5,-0.2 -0.116 28.4 -99.8 -69.5 167.6 44.5 129.5 -51.1 254 257 A E H > S+ 0 0 122 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.823 121.6 55.3 -59.3 -35.4 45.9 126.2 -52.4 255 258 A D H > S+ 0 0 78 2,-0.2 4,-2.2 1,-0.2 27,-0.3 0.934 111.9 44.5 -63.5 -44.7 47.7 127.9 -55.3 256 259 A G H > S+ 0 0 0 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.904 114.3 48.1 -65.7 -42.1 49.5 130.2 -52.9 257 260 A R H X S+ 0 0 54 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.891 110.0 52.9 -66.1 -39.2 50.3 127.4 -50.4 258 261 A S H X S+ 0 0 45 -4,-2.6 4,-1.6 -5,-0.2 -2,-0.2 0.939 112.0 45.3 -60.7 -47.3 51.6 125.2 -53.3 259 262 A L H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 3,-0.4 0.952 112.8 50.6 -61.9 -48.5 53.9 127.9 -54.4 260 263 A L H X S+ 0 0 0 -4,-2.7 4,-1.4 1,-0.2 3,-0.3 0.912 106.6 54.8 -57.1 -42.5 55.1 128.7 -50.9 261 264 A S H < S+ 0 0 31 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.873 108.1 49.7 -60.8 -34.4 55.8 125.0 -50.3 262 265 A Q H >< S+ 0 0 67 -4,-1.6 10,-2.0 -3,-0.4 3,-0.7 0.797 109.1 51.6 -75.0 -26.1 58.1 125.0 -53.3 263 266 A M H 3< S+ 0 0 0 -4,-1.7 -76,-0.2 -3,-0.3 -1,-0.2 0.704 111.5 48.7 -80.5 -18.7 59.9 128.1 -52.2 264 267 A L T 3< S+ 0 0 2 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.094 75.0 138.8-108.8 24.0 60.5 126.5 -48.8 265 268 A H < - 0 0 67 -3,-0.7 6,-0.2 1,-0.1 5,-0.1 -0.462 53.0-136.6 -65.7 138.6 61.9 123.1 -49.9 266 269 A Y S S+ 0 0 16 -2,-0.1 -97,-0.2 -50,-0.1 -1,-0.1 0.939 87.0 75.7 -61.2 -49.9 64.8 122.1 -47.7 267 270 A D S >> S- 0 0 14 -44,-0.5 3,-2.4 1,-0.2 4,-1.9 -0.533 74.0-149.6 -69.6 113.8 67.0 120.8 -50.6 268 271 A P T 34 S+ 0 0 25 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.790 99.4 56.2 -53.6 -28.5 68.3 123.9 -52.4 269 272 A N T 34 S+ 0 0 154 1,-0.2 -2,-0.1 -89,-0.0 -3,-0.0 0.625 110.4 42.8 -80.0 -14.3 68.3 121.8 -55.6 270 273 A K T <4 S+ 0 0 97 -3,-2.4 -1,-0.2 2,-0.1 3,-0.1 0.650 89.2 106.5 -99.9 -22.7 64.6 121.1 -55.2 271 274 A R S < S- 0 0 13 -4,-1.9 -8,-0.2 -6,-0.2 -9,-0.1 -0.325 82.2-103.6 -58.7 136.4 63.6 124.6 -54.2 272 275 A I - 0 0 20 -10,-2.0 2,-0.2 -13,-0.2 -1,-0.1 -0.256 32.1-122.6 -63.6 148.4 61.8 126.4 -57.1 273 276 A S > - 0 0 64 1,-0.1 4,-2.5 -3,-0.1 5,-0.2 -0.498 21.8-113.3 -86.5 162.8 63.7 128.9 -59.2 274 277 A A H > S+ 0 0 2 2,-0.2 4,-1.7 1,-0.2 -161,-0.1 0.916 118.2 50.5 -59.8 -44.1 62.5 132.5 -59.5 275 278 A K H > S+ 0 0 171 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.921 112.5 44.8 -62.0 -45.4 61.9 131.9 -63.3 276 279 A A H >4 S+ 0 0 47 1,-0.2 3,-1.1 2,-0.2 4,-0.3 0.895 109.6 56.8 -67.1 -36.8 59.9 128.7 -62.7 277 280 A A H >< S+ 0 0 0 -4,-2.5 3,-1.8 1,-0.3 -1,-0.2 0.874 97.4 62.8 -61.7 -35.1 58.0 130.4 -59.8 278 281 A L H 3< S+ 0 0 44 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.770 102.6 51.2 -61.1 -24.3 56.9 133.2 -62.2 279 282 A A T << S+ 0 0 83 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.407 82.8 123.9 -94.0 1.8 55.0 130.5 -64.2 280 283 A H S X S- 0 0 17 -3,-1.8 3,-2.3 -4,-0.3 4,-0.1 -0.324 73.8-117.7 -66.5 142.4 53.1 129.1 -61.2 281 284 A P G > S+ 0 0 70 0, 0.0 3,-1.7 0, 0.0 4,-0.3 0.703 107.0 78.4 -51.7 -22.5 49.3 129.0 -61.4 282 285 A F G 3 S+ 0 0 1 -27,-0.3 3,-0.5 1,-0.3 -26,-0.1 0.827 93.1 50.2 -57.8 -30.7 49.2 131.3 -58.5 283 286 A F G X S+ 0 0 11 -3,-2.3 3,-1.7 -6,-0.2 -1,-0.3 0.307 74.6 106.3 -93.2 9.2 50.0 134.2 -60.8 284 287 A Q T < S+ 0 0 171 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.866 92.8 32.4 -55.7 -37.6 47.3 133.4 -63.5 285 288 A D T 3 S+ 0 0 107 -3,-0.5 -1,-0.3 -4,-0.3 -2,-0.1 0.072 86.7 147.3-108.8 25.5 45.3 136.4 -62.2 286 289 A V < + 0 0 40 -3,-1.7 2,-0.2 -184,-0.1 -186,-0.1 -0.329 17.0 168.5 -65.4 141.7 48.1 138.7 -61.2 287 290 A T - 0 0 81 -188,-0.4 -2,-0.0 -2,-0.0 -1,-0.0 -0.740 38.3-108.5-136.7-176.8 47.5 142.5 -61.6 288 291 A K - 0 0 130 -2,-0.2 -188,-0.1 -185,-0.0 -151,-0.1 -0.750 36.9-177.7-126.3 84.5 49.2 145.6 -60.5 289 292 A P - 0 0 36 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.314 26.6-121.2 -74.5 162.9 47.2 147.4 -57.8 290 293 A V - 0 0 106 -2,-0.0 -155,-0.1 -154,-0.0 -156,-0.1 -0.913 27.3-130.6-106.8 133.3 48.4 150.7 -56.3 291 294 A P - 0 0 16 0, 0.0 2,-1.0 0, 0.0 -155,-0.1 -0.393 15.9-115.9 -79.6 159.2 49.0 150.8 -52.5 292 295 A H - 0 0 144 -2,-0.1 2,-0.5 2,-0.0 -158,-0.0 -0.852 42.3-171.4 -95.5 105.8 47.6 153.4 -50.2 293 296 A L - 0 0 28 -2,-1.0 2,-0.7 -159,-0.1 -159,-0.0 -0.877 19.7-158.9-106.2 129.2 50.8 154.9 -48.9 294 297 A R 0 0 197 -2,-0.5 -2,-0.0 1,-0.2 -204,-0.0 -0.917 360.0 360.0-105.3 106.6 51.0 157.4 -46.1 295 298 A L 0 0 144 -2,-0.7 -1,-0.2 -213,-0.0 0, 0.0 0.737 360.0 360.0-102.9 360.0 54.3 159.3 -46.5