==== 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 28-MAR-11 3RAL . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 277 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14444.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 63.5 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 14.4 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 . 19 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 27.1 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 1 1 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 50 0, 0.0 5,-0.2 0, 0.0 33,-0.0 0.000 360.0 360.0 360.0 176.1 106.2 91.5 -48.3 2 2 A E + 0 0 153 3,-0.1 22,-0.0 1,-0.0 0, 0.0 0.609 360.0 56.1-113.1 -25.0 106.8 95.2 -49.1 3 3 A N S S+ 0 0 76 20,-0.0 21,-1.6 21,-0.0 22,-0.4 0.374 105.4 71.6 -87.5 2.9 104.8 95.4 -52.3 4 4 A F E -A 23 0A 24 19,-0.2 2,-0.6 20,-0.1 19,-0.2 -0.943 65.8-151.2-127.2 145.6 101.8 94.1 -50.3 5 5 A Q E -A 22 0A 81 17,-1.6 17,-1.3 -2,-0.4 2,-0.2 -0.931 26.5-134.0-114.0 105.6 99.5 95.5 -47.6 6 6 A K E -A 21 0A 97 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.411 20.8-175.3 -61.0 123.9 98.2 92.7 -45.4 7 7 A V E - 0 0 63 13,-3.0 2,-0.3 1,-0.4 14,-0.2 0.822 65.6 -37.6 -87.7 -37.1 94.5 93.1 -44.9 8 8 A E E -A 20 0A 107 12,-1.5 12,-3.3 0, 0.0 -1,-0.4 -0.924 57.5 -95.4 178.9 156.0 94.4 90.2 -42.5 9 9 A K E +A 19 0A 129 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.672 38.3 173.4 -79.3 133.7 95.6 86.8 -41.6 10 10 A I E - 0 0 73 8,-2.6 2,-0.3 -2,-0.4 9,-0.2 0.442 54.2 -13.4-123.7 -2.9 93.2 84.2 -42.9 11 11 A G E -A 18 0A 24 7,-1.4 7,-1.8 2,-0.0 -1,-0.3 -0.992 46.9-138.0 180.0 176.0 94.9 80.8 -42.3 12 12 A E E -A 17 0A 133 -2,-0.3 5,-0.3 5,-0.3 2,-0.1 -0.911 14.3-170.7-159.3 126.0 97.9 78.8 -41.3 13 13 A G - 0 0 22 3,-3.6 -2,-0.0 -2,-0.3 125,-0.0 -0.161 46.1 -88.8-100.5-162.3 99.3 75.5 -42.7 14 14 A T S S+ 0 0 107 1,-0.1 3,-0.1 -2,-0.1 131,-0.0 0.361 126.3 27.3 -92.5 5.4 102.1 73.2 -41.5 15 15 A Y S S+ 0 0 163 1,-0.3 21,-0.6 19,-0.0 2,-0.3 0.458 126.4 4.2-138.1 -16.9 104.7 75.1 -43.5 16 16 A G E - B 0 35A 11 19,-0.2 -3,-3.6 20,-0.1 2,-0.4 -0.983 60.3-109.2-163.6 174.2 103.3 78.7 -43.7 17 17 A V E -AB 12 34A 27 17,-2.0 17,-3.2 -2,-0.3 2,-0.4 -0.902 26.8-145.4-113.7 141.3 100.8 81.4 -42.9 18 18 A V E -AB 11 33A 34 -7,-1.8 -8,-2.6 -2,-0.4 -7,-1.4 -0.896 15.6-174.4-112.6 137.1 98.3 82.8 -45.4 19 19 A Y E -AB 9 32A 34 13,-2.7 13,-3.2 -2,-0.4 2,-0.5 -0.902 29.4-122.5-124.8 153.5 97.1 86.4 -45.5 20 20 A K E +AB 8 31A 42 -12,-3.3 -13,-3.0 -2,-0.3 -12,-1.5 -0.825 50.2 168.7 -88.8 132.3 94.5 88.3 -47.5 21 21 A A E -AB 6 30A 0 9,-2.7 9,-2.9 -2,-0.5 2,-0.4 -0.959 32.6-131.8-145.7 164.1 96.6 91.1 -49.1 22 22 A R E -AB 5 29A 88 -17,-1.3 -17,-1.6 -2,-0.3 2,-1.1 -0.971 25.7-120.6-123.0 131.6 96.4 93.8 -51.8 23 23 A N E > -A 4 0A 26 5,-3.1 4,-3.6 -2,-0.4 -19,-0.2 -0.560 24.9-147.3 -68.2 101.4 99.0 94.5 -54.5 24 24 A K T 4 S+ 0 0 125 -21,-1.6 -1,-0.2 -2,-1.1 -20,-0.1 0.700 92.9 36.2 -45.0 -24.8 99.9 98.1 -53.5 25 25 A L T 4 S+ 0 0 157 -22,-0.4 -1,-0.2 3,-0.1 -2,-0.1 0.906 127.7 28.7 -95.9 -57.2 100.5 98.9 -57.2 26 26 A T T 4 S- 0 0 99 2,-0.1 -2,-0.2 1,-0.1 3,-0.1 0.732 92.9-136.6 -77.3 -22.9 97.9 96.9 -59.2 27 27 A G < + 0 0 39 -4,-3.6 -3,-0.1 1,-0.3 2,-0.1 0.461 49.9 151.2 80.4 0.3 95.4 97.0 -56.4 28 28 A E - 0 0 81 -5,-0.2 -5,-3.1 -6,-0.1 2,-0.5 -0.391 43.9-130.9 -67.4 142.4 94.6 93.3 -57.1 29 29 A V E +B 22 0A 57 -7,-0.2 46,-0.7 -3,-0.1 2,-0.3 -0.824 38.6 162.9 -96.6 131.2 93.4 91.4 -54.0 30 30 A V E -BC 21 74A 0 -9,-2.9 -9,-2.7 -2,-0.5 2,-0.5 -0.861 43.0-108.8-140.9 173.4 95.3 88.1 -53.4 31 31 A A E -BC 20 73A 12 42,-2.6 42,-3.0 -2,-0.3 2,-0.6 -0.947 35.0-161.8-107.1 125.5 96.0 85.3 -50.9 32 32 A L E -BC 19 72A 1 -13,-3.2 -13,-2.7 -2,-0.5 2,-0.5 -0.942 4.3-163.0-115.4 117.4 99.7 85.5 -49.8 33 33 A K E -BC 18 71A 22 38,-2.7 38,-2.3 -2,-0.6 2,-0.5 -0.873 6.9-159.0-101.0 127.2 101.3 82.5 -48.2 34 34 A K E -BC 17 70A 31 -17,-3.2 -17,-2.0 -2,-0.5 2,-0.4 -0.912 7.0-171.5-108.8 127.2 104.5 83.2 -46.3 35 35 A I E BC 16 69A 16 34,-2.6 34,-2.9 -2,-0.5 -19,-0.2 -0.969 360.0 360.0-119.3 132.5 106.9 80.4 -45.6 36 36 A R 0 0 225 -21,-0.6 -1,-0.1 -2,-0.4 -20,-0.1 0.863 360.0 360.0 -98.4 360.0 110.0 80.8 -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 0 113 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 127.9 115.4 73.1 -52.3 39 46 A S H > + 0 0 86 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.879 360.0 52.1 -52.1 -40.8 115.8 72.4 -56.0 40 47 A T H > S+ 0 0 99 2,-0.2 4,-1.8 3,-0.2 -1,-0.2 0.948 114.3 41.6 -61.6 -49.7 113.2 69.7 -55.6 41 48 A A H > S+ 0 0 20 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.975 113.2 50.6 -62.3 -59.3 110.7 72.1 -54.0 42 49 A I H X S+ 0 0 96 -4,-3.0 4,-2.1 1,-0.3 -1,-0.2 0.847 117.7 40.5 -49.5 -40.1 111.3 75.1 -56.3 43 50 A R H X S+ 0 0 193 -4,-1.9 4,-1.9 -5,-0.3 -1,-0.3 0.788 111.9 55.9 -80.5 -27.3 110.8 72.9 -59.4 44 51 A E H X S+ 0 0 52 -4,-1.8 4,-1.2 -5,-0.2 -2,-0.2 0.845 110.3 47.9 -69.3 -32.1 108.0 71.1 -57.7 45 52 A I H X S+ 0 0 7 -4,-2.9 4,-1.8 2,-0.2 -2,-0.2 0.923 104.7 57.3 -72.4 -47.3 106.5 74.6 -57.3 46 53 A S H X S+ 0 0 53 -4,-2.1 4,-1.5 1,-0.3 3,-0.5 0.915 104.3 53.5 -50.2 -47.0 107.1 75.6 -60.9 47 54 A L H < S+ 0 0 109 -4,-1.9 3,-0.4 1,-0.3 4,-0.3 0.924 105.9 54.1 -55.1 -43.4 105.1 72.6 -62.0 48 55 A L H >< S+ 0 0 33 -4,-1.2 3,-1.1 1,-0.2 11,-0.3 0.843 102.1 58.4 -60.3 -34.3 102.3 73.9 -59.7 49 56 A K H 3< S+ 0 0 55 -4,-1.8 -1,-0.2 -3,-0.5 -2,-0.2 0.876 107.0 46.0 -63.7 -39.4 102.4 77.3 -61.5 50 57 A E T 3< S+ 0 0 132 -4,-1.5 2,-1.4 -3,-0.4 -1,-0.3 0.384 86.8 104.8 -83.8 3.9 101.7 75.7 -64.9 51 58 A L < + 0 0 11 -3,-1.1 2,-0.5 -4,-0.3 8,-0.2 -0.665 50.3 169.3 -88.5 86.4 98.9 73.6 -63.3 52 59 A N + 0 0 86 -2,-1.4 5,-0.1 6,-0.1 6,-0.0 -0.886 9.8 135.3-108.5 121.7 95.9 75.6 -64.6 53 60 A H > - 0 0 39 -2,-0.5 3,-2.0 3,-0.5 54,-0.0 -0.975 60.5-113.0-157.1 145.9 92.3 74.2 -64.2 54 61 A P T 3 S+ 0 0 88 0, 0.0 80,-0.1 0, 0.0 4,-0.1 0.691 117.3 49.6 -58.7 -16.9 89.0 75.8 -63.1 55 62 A N T 3 S+ 0 0 6 80,-0.1 81,-2.8 48,-0.1 2,-0.4 0.133 97.7 78.3-110.2 20.1 89.0 73.7 -60.0 56 63 A I B < S-e 136 0B 7 -3,-2.0 -3,-0.5 79,-0.3 81,-0.2 -0.997 87.9-114.3-128.4 124.8 92.6 74.4 -58.9 57 64 A V - 0 0 11 79,-2.9 2,-0.3 -2,-0.4 -2,-0.1 -0.364 39.6-114.6 -58.1 129.7 93.4 77.7 -57.2 58 65 A K - 0 0 99 -4,-0.1 16,-2.1 -2,-0.1 2,-0.8 -0.530 16.8-144.7 -73.9 130.7 95.7 79.7 -59.5 59 66 A L E +D 73 0A 10 -11,-0.3 14,-0.3 -2,-0.3 3,-0.1 -0.873 21.4 179.8 -93.3 114.6 99.3 80.2 -58.2 60 67 A L E + 0 0 30 12,-2.8 2,-0.3 -2,-0.8 13,-0.2 0.890 56.7 1.3 -84.3 -46.7 100.1 83.7 -59.6 61 68 A D E -D 72 0A 87 11,-1.4 11,-3.3 2,-0.0 2,-0.5 -0.998 48.8-152.2-149.4 150.8 103.7 84.3 -58.4 62 69 A V E -D 71 0A 54 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.988 19.3-173.4-123.5 119.5 106.5 82.7 -56.4 63 70 A I E -D 70 0A 48 7,-3.1 7,-3.1 -2,-0.5 2,-0.7 -0.954 8.0-171.1-122.1 117.9 108.9 85.1 -54.6 64 71 A H E +D 69 0A 145 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.917 28.9 140.2-107.9 111.3 112.0 83.9 -52.9 65 72 A T E > -D 68 0A 56 3,-2.3 3,-1.3 -2,-0.7 -2,-0.1 -0.988 57.1 -6.2-154.7 143.6 113.6 86.6 -50.8 66 73 A E T 3 S- 0 0 168 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.876 124.3 -47.5 37.9 69.9 115.4 87.1 -47.5 67 74 A N T 3 S+ 0 0 147 1,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.713 120.4 103.4 51.2 25.3 114.9 83.7 -45.9 68 75 A K E < - D 0 65A 49 -3,-1.3 -3,-2.3 2,-0.0 2,-0.5 -0.989 56.9-154.7-136.9 144.6 111.2 83.8 -46.9 69 76 A L E -CD 35 64A 45 -34,-2.9 -34,-2.6 -2,-0.4 2,-0.4 -0.983 14.9-167.4-120.5 119.7 109.3 82.1 -49.6 70 77 A Y E -CD 34 63A 17 -7,-3.1 -7,-3.1 -2,-0.5 2,-0.5 -0.915 5.6-166.4-110.8 132.1 106.0 83.8 -50.7 71 78 A L E -CD 33 62A 13 -38,-2.3 -38,-2.7 -2,-0.4 2,-0.6 -0.974 9.8-153.2-117.5 126.2 103.4 82.2 -52.9 72 79 A V E -CD 32 61A 1 -11,-3.3 -12,-2.8 -2,-0.5 -11,-1.4 -0.897 18.5-180.0-104.3 122.0 100.8 84.5 -54.4 73 80 A F E -CD 31 59A 36 -42,-3.0 -42,-2.6 -2,-0.6 -14,-0.2 -0.842 37.2 -96.8-119.7 156.0 97.5 82.9 -55.2 74 81 A E E -C 30 0A 48 -16,-2.1 2,-0.4 -2,-0.3 -44,-0.2 -0.440 51.4-115.5 -64.2 145.5 94.2 84.2 -56.6 75 82 A F - 0 0 38 -46,-0.7 2,-0.3 -2,-0.1 -1,-0.1 -0.726 29.0-170.7 -93.1 132.5 91.9 85.0 -53.7 76 83 A L - 0 0 16 -2,-0.4 53,-0.1 53,-0.1 3,-0.0 -0.890 24.3-129.0-114.6 151.6 88.6 83.1 -53.1 77 84 A H S S+ 0 0 101 51,-0.4 2,-0.3 -2,-0.3 52,-0.1 0.624 76.1 12.3 -82.7 -11.8 86.2 84.4 -50.4 78 85 A Q E -F 128 0B 13 50,-1.1 50,-2.8 199,-0.0 2,-0.2 -0.992 61.7-131.4-159.8 153.0 85.4 81.4 -48.2 79 86 A D E > -F 127 0B 41 -2,-0.3 4,-2.1 48,-0.2 48,-0.2 -0.658 31.3-112.0-104.0 165.0 86.6 77.9 -47.5 80 87 A L H > S+ 0 0 0 46,-2.6 4,-2.9 43,-1.1 44,-0.2 0.796 113.5 60.7 -65.7 -31.1 84.4 74.8 -47.2 81 88 A K H > S+ 0 0 83 42,-0.9 4,-2.2 45,-0.3 -1,-0.2 0.950 108.7 43.8 -61.3 -46.8 84.9 74.4 -43.5 82 89 A K H > S+ 0 0 120 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.928 114.1 50.3 -63.6 -43.4 83.4 77.8 -42.9 83 90 A F H X S+ 0 0 9 -4,-2.1 4,-1.3 1,-0.2 -1,-0.2 0.891 109.7 50.6 -62.4 -41.2 80.6 77.1 -45.4 84 91 A M H < S+ 0 0 18 -4,-2.9 3,-0.3 2,-0.2 -1,-0.2 0.924 111.2 47.9 -64.1 -41.3 79.8 73.8 -43.7 85 92 A D H >< S+ 0 0 100 -4,-2.2 3,-1.4 1,-0.2 4,-0.3 0.926 111.5 50.7 -63.6 -41.9 79.6 75.4 -40.3 86 93 A A H 3< S+ 0 0 33 -4,-2.6 3,-0.2 1,-0.3 -1,-0.2 0.738 114.5 45.0 -65.7 -22.4 77.4 78.1 -41.7 87 94 A S T 3X S+ 0 0 13 -4,-1.3 4,-3.5 -3,-0.3 -1,-0.3 0.227 81.5 108.6-105.5 11.6 75.2 75.3 -43.2 88 95 A A T <4 S+ 0 0 48 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.785 75.1 50.4 -60.7 -34.5 75.1 73.2 -40.0 89 96 A L T 4 S+ 0 0 171 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.871 130.3 16.4 -74.2 -37.1 71.5 73.8 -39.1 90 97 A T T 4 S- 0 0 109 -3,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.676 102.9-130.1-108.3 -25.7 70.0 73.0 -42.5 91 98 A G < - 0 0 10 -4,-3.5 -3,-0.1 -7,-0.2 87,-0.1 0.125 33.8 -69.4 86.3 153.7 72.8 71.2 -44.2 92 99 A I - 0 0 12 85,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.636 62.1-104.2 -77.1 131.1 74.2 71.8 -47.7 93 100 A P >> - 0 0 78 0, 0.0 4,-2.2 0, 0.0 3,-1.1 -0.310 26.4-119.5 -58.6 140.8 71.6 70.8 -50.3 94 101 A L H 3> S+ 0 0 67 1,-0.3 4,-3.1 2,-0.2 5,-0.2 0.856 111.9 57.8 -49.1 -43.1 72.4 67.5 -52.0 95 102 A P H 3> S+ 0 0 68 0, 0.0 4,-2.0 0, 0.0 176,-0.4 0.876 109.9 44.3 -58.8 -34.8 72.6 69.1 -55.4 96 103 A L H <> S+ 0 0 4 -3,-1.1 4,-2.8 2,-0.2 5,-0.2 0.875 111.9 52.2 -75.9 -38.7 75.3 71.5 -54.2 97 104 A I H X S+ 0 0 6 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.945 112.1 47.4 -59.7 -46.2 77.2 68.7 -52.4 98 105 A K H X S+ 0 0 13 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.916 111.5 50.1 -62.1 -43.6 77.1 66.7 -55.7 99 106 A S H X S+ 0 0 4 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.926 112.4 46.9 -61.0 -46.1 78.3 69.7 -57.7 100 107 A Y H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 5,-0.2 0.926 113.3 47.9 -63.4 -45.1 81.2 70.3 -55.3 101 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.2 -5,-0.2 -2,-0.2 0.941 112.4 49.9 -60.9 -45.9 82.2 66.6 -55.2 102 109 A F H X S+ 0 0 52 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.915 112.7 46.8 -57.7 -46.5 82.0 66.5 -59.0 103 110 A Q H X S+ 0 0 13 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.901 111.0 50.6 -65.0 -41.9 84.2 69.6 -59.4 104 111 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.868 109.0 52.5 -65.7 -35.0 86.8 68.5 -56.9 105 112 A L H X S+ 0 0 0 -4,-2.2 4,-3.1 2,-0.2 -1,-0.2 0.863 107.6 52.3 -67.3 -35.3 87.0 65.1 -58.7 106 113 A Q H X S+ 0 0 61 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.923 110.3 48.4 -65.1 -42.8 87.6 67.0 -62.0 107 114 A G H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.904 114.5 44.8 -63.5 -42.8 90.4 69.0 -60.3 108 115 A L H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 5,-0.3 0.918 109.2 55.3 -68.4 -41.3 91.9 65.8 -58.9 109 116 A A H X S+ 0 0 27 -4,-3.1 4,-1.7 1,-0.2 -2,-0.2 0.925 111.5 48.0 -55.9 -41.7 91.6 64.0 -62.2 110 117 A F H X S+ 0 0 48 -4,-2.1 4,-1.0 2,-0.2 -2,-0.2 0.958 114.4 41.1 -65.1 -54.2 93.5 66.9 -63.7 111 118 A C H ><>S+ 0 0 0 -4,-2.6 5,-3.0 1,-0.2 3,-0.6 0.910 115.0 53.0 -63.5 -38.8 96.4 67.0 -61.2 112 119 A H H ><5S+ 0 0 29 -4,-3.1 3,-1.5 1,-0.3 -1,-0.2 0.848 104.7 53.6 -64.0 -35.0 96.6 63.2 -61.1 113 120 A S H 3<5S+ 0 0 87 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.735 110.4 49.4 -72.0 -18.9 97.0 63.0 -64.8 114 121 A H T <<5S- 0 0 102 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.138 122.0-111.0-102.4 19.1 99.8 65.5 -64.5 115 122 A R T < 5S+ 0 0 231 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.820 73.9 136.1 55.3 38.1 101.4 63.4 -61.7 116 123 A V < - 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0 0 87 -2,-0.6 2,-0.3 -3,-0.1 -2,-0.0 -0.472 9.7-157.4 -77.1 152.5 101.8 57.8 -51.4 162 181 A S > - 0 0 47 -2,-0.1 3,-2.1 -43,-0.0 4,-0.4 -0.761 38.5 -93.5-121.7 172.3 99.7 57.2 -54.5 163 182 A T T >> S+ 0 0 57 1,-0.3 3,-1.3 -2,-0.3 4,-1.0 0.749 115.8 79.2 -56.6 -23.6 96.9 59.3 -56.0 164 183 A A H 3> S+ 0 0 9 1,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.761 77.8 68.8 -58.3 -26.5 94.6 57.1 -54.0 165 184 A V H <> S+ 0 0 0 -3,-2.1 4,-2.0 1,-0.2 -1,-0.3 0.869 98.8 50.3 -64.1 -31.4 95.3 59.1 -50.8 166 185 A D H <> S+ 0 0 0 -3,-1.3 4,-2.4 -4,-0.4 -1,-0.2 0.860 107.1 53.2 -73.1 -33.3 93.5 62.1 -52.3 167 186 A I H X S+ 0 0 2 -4,-1.0 4,-2.3 2,-0.2 -2,-0.2 0.901 108.7 50.8 -66.6 -40.9 90.4 60.0 -53.2 168 187 A W H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.951 110.7 48.0 -61.2 -49.7 90.3 58.8 -49.6 169 188 A S H X S+ 0 0 5 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.921 112.9 48.5 -58.1 -44.3 90.5 62.4 -48.2 170 189 A L H X S+ 0 0 2 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.869 107.8 55.2 -66.0 -34.6 87.8 63.5 -50.6 171 190 A G H X S+ 0 0 0 -4,-2.3 4,-2.4 76,-0.2 -1,-0.2 0.912 107.7 49.6 -62.9 -41.9 85.6 60.6 -49.6 172 191 A C H X S+ 0 0 1 -4,-2.2 4,-2.0 1,-0.2 11,-0.4 0.901 112.1 48.1 -63.3 -38.5 85.8 61.6 -46.0 173 192 A I H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.905 109.0 53.4 -69.1 -39.5 84.9 65.2 -46.9 174 193 A F H X S+ 0 0 0 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.945 109.8 48.3 -58.6 -49.6 81.9 64.0 -49.0 175 194 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.907 110.9 51.8 -58.0 -43.1 80.6 62.0 -46.0 176 195 A E H X S+ 0 0 25 -4,-2.0 4,-2.2 1,-0.2 5,-0.4 0.873 106.4 52.0 -64.4 -39.7 81.1 65.1 -43.8 177 196 A M H < S+ 0 0 2 -4,-2.4 -85,-0.6 2,-0.2 -1,-0.2 0.906 114.4 45.1 -63.4 -38.1 79.1 67.3 -46.1 178 197 A V H < S+ 0 0 15 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.938 124.7 28.3 -70.6 -48.7 76.3 64.8 -46.1 179 198 A T H < S- 0 0 43 -4,-2.7 -3,-0.2 2,-0.2 -2,-0.2 0.690 94.6-130.4 -89.5 -20.2 76.1 64.0 -42.4 180 199 A R S < S+ 0 0 113 -4,-2.2 2,-0.3 -5,-0.3 -3,-0.1 0.769 79.3 92.3 70.5 29.6 77.3 67.3 -41.0 181 200 A R S S- 0 0 190 -5,-0.4 -2,-0.2 -6,-0.3 -1,-0.2 -0.979 87.6 -99.7-150.3 137.9 79.8 65.4 -38.8 182 201 A A - 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0 0 6 -4,-2.0 24,-0.2 -5,-0.4 -1,-0.2 0.124 44.3 -68.9 94.3 145.4 86.4 46.8 -40.2 202 221 A T - 0 0 18 22,-2.5 24,-0.1 -4,-0.1 -8,-0.0 -0.571 63.4-119.4 -67.9 123.9 90.0 46.0 -39.2 203 222 A P + 0 0 3 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.270 36.8 179.2 -66.7 152.3 91.7 45.3 -42.6 204 223 A D > - 0 0 73 -3,-0.0 4,-2.4 7,-0.0 7,-0.2 -0.778 47.5 -82.6-138.4-175.8 93.2 41.9 -43.3 205 224 A E T 4 S+ 0 0 81 -2,-0.2 6,-0.0 1,-0.2 0, 0.0 0.753 121.3 61.6 -66.8 -23.0 95.0 40.2 -46.2 206 225 A V T 4 S+ 0 0 122 2,-0.2 -1,-0.2 1,-0.2 0, 0.0 0.965 117.7 24.5 -68.2 -52.6 91.7 39.3 -47.8 207 226 A V T 4 S+ 0 0 69 1,-0.2 44,-0.5 -3,-0.1 -2,-0.2 0.748 137.8 30.2 -85.8 -21.9 90.5 42.9 -48.4 208 227 A W S >< S- 0 0 12 -4,-2.4 3,-2.6 42,-0.1 4,-0.3 -0.639 78.9-151.9-139.6 80.3 93.9 44.5 -48.4 209 228 A P T 3 S+ 0 0 74 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.261 85.5 18.0 -53.0 126.5 96.7 42.2 -49.7 210 229 A G T > S+ 0 0 29 41,-0.0 3,-1.6 4,-0.0 4,-0.2 0.280 86.7 118.7 95.1 -10.4 100.0 43.2 -48.1 211 230 A V G X + 0 0 0 -3,-2.6 3,-1.6 1,-0.3 6,-0.1 0.863 69.6 58.5 -58.4 -37.7 98.5 45.1 -45.2 212 231 A T G 3 S+ 0 0 62 -4,-0.3 -1,-0.3 1,-0.3 -7,-0.0 0.547 104.9 51.6 -72.2 -5.0 100.0 42.9 -42.5 213 232 A S G < S+ 0 0 98 -3,-1.6 -1,-0.3 5,-0.1 -2,-0.2 0.295 81.7 123.0-110.9 7.9 103.5 43.6 -43.8 214 233 A M S X S- 0 0 28 -3,-1.6 3,-2.0 -4,-0.2 -57,-0.1 -0.394 76.2-105.9 -70.9 148.4 103.1 47.4 -43.7 215 234 A P T 3 S+ 0 0 66 0, 0.0 -58,-0.2 0, 0.0 -1,-0.1 0.817 115.0 29.0 -38.4 -53.4 105.7 49.4 -41.6 216 235 A D T 3 S+ 0 0 71 -60,-2.8 2,-0.3 2,-0.1 -59,-0.2 0.224 88.6 121.0-101.1 14.9 103.3 50.3 -38.8 217 236 A Y < - 0 0 28 -3,-2.0 -5,-0.0 -61,-0.3 3,-0.0 -0.597 42.7-165.2 -78.0 139.8 101.0 47.3 -38.9 218 237 A K > - 0 0 103 -2,-0.3 3,-2.5 1,-0.1 -5,-0.1 -0.994 24.8-141.5-127.2 129.8 100.8 45.4 -35.6 219 238 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.742 102.6 69.1 -59.0 -18.5 99.3 41.9 -35.3 220 239 A S T 3 + 0 0 103 2,-0.0 3,-0.1 -3,-0.0 -3,-0.0 0.498 68.5 121.7 -80.2 -3.3 98.0 43.2 -32.0 221 240 A F S < S- 0 0 10 -3,-2.5 -19,-0.0 1,-0.1 -4,-0.0 -0.307 74.9-102.6 -56.5 142.0 95.6 45.6 -33.6 222 241 A P - 0 0 55 0, 0.0 2,-0.9 0, 0.0 -1,-0.1 -0.323 28.5-123.3 -66.7 154.5 92.1 44.9 -32.4 223 242 A K + 0 0 135 -3,-0.1 2,-0.3 -22,-0.1 -25,-0.0 -0.808 34.4 179.4-103.3 96.0 89.8 43.0 -34.8 224 243 A W - 0 0 74 -2,-0.9 -22,-2.5 -21,-0.0 2,-0.1 -0.757 25.7-124.7 -95.5 140.2 86.6 45.1 -35.3 225 244 A A - 0 0 75 -2,-0.3 -24,-0.4 -24,-0.2 2,-0.2 -0.497 35.4 -96.9 -80.6 153.7 83.9 43.9 -37.7 226 245 A R - 0 0 121 -26,-0.3 -26,-0.2 -2,-0.1 2,-0.2 -0.503 39.8-128.2 -71.5 136.2 82.8 46.2 -40.5 227 246 A Q - 0 0 78 -28,-2.2 2,-0.1 -2,-0.2 5,-0.1 -0.534 34.6 -86.5 -84.8 153.2 79.7 48.2 -39.7 228 247 A D >> - 0 0 108 -2,-0.2 3,-1.5 1,-0.2 4,-0.5 -0.378 35.8-138.2 -57.4 129.0 76.7 48.3 -42.0 229 248 A F H >> S+ 0 0 29 1,-0.3 4,-1.1 2,-0.2 3,-0.7 0.756 97.2 69.4 -64.9 -23.8 77.4 51.1 -44.4 230 249 A S H 34 S+ 0 0 48 1,-0.2 -1,-0.3 2,-0.2 6,-0.1 0.646 97.3 53.3 -68.7 -14.9 73.8 52.4 -44.3 231 250 A K H <4 S+ 0 0 132 -3,-1.5 -1,-0.2 2,-0.1 -2,-0.2 0.677 99.4 65.6 -90.4 -21.4 74.5 53.5 -40.7 232 251 A V H << S+ 0 0 25 -3,-0.7 -2,-0.2 -4,-0.5 -1,-0.1 0.934 123.2 5.3 -67.3 -52.9 77.6 55.5 -41.9 233 252 A V S >< S+ 0 0 0 -4,-1.1 3,-2.6 1,-0.1 -1,-0.2 -0.435 75.4 173.3-133.9 60.0 75.9 58.1 -44.1 234 253 A P T 3 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.770 73.1 56.3 -36.8 -51.4 72.2 57.6 -43.6 235 254 A P T 3 S+ 0 0 94 0, 0.0 2,-0.4 0, 0.0 -5,-0.0 0.535 89.7 99.5 -68.1 0.9 70.8 60.6 -45.5 236 255 A L S < S- 0 0 6 -3,-2.6 -3,-0.1 -6,-0.1 5,-0.0 -0.741 72.6-128.0 -94.3 132.5 72.8 59.4 -48.6 237 256 A D > - 0 0 62 -2,-0.4 4,-2.6 1,-0.1 5,-0.2 -0.146 33.7 -96.4 -67.9 168.3 71.0 57.5 -51.4 238 257 A E H > S+ 0 0 115 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.796 123.1 54.4 -59.2 -34.2 72.4 54.2 -52.7 239 258 A D H > S+ 0 0 78 2,-0.2 4,-2.3 1,-0.2 27,-0.3 0.923 112.5 45.2 -65.8 -42.2 74.3 55.8 -55.7 240 259 A G H > S+ 0 0 0 2,-0.2 4,-2.7 -3,-0.2 -2,-0.2 0.903 113.7 48.3 -66.1 -42.9 76.0 58.1 -53.2 241 260 A R H X S+ 0 0 56 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.886 110.5 52.3 -64.8 -39.3 76.8 55.3 -50.8 242 261 A S H X S+ 0 0 43 -4,-2.5 4,-1.6 -5,-0.2 -2,-0.2 0.943 111.7 45.7 -61.0 -48.9 78.1 53.1 -53.6 243 262 A L H X S+ 0 0 0 -4,-2.3 4,-1.7 1,-0.2 3,-0.3 0.936 112.7 50.9 -60.7 -46.2 80.5 55.8 -54.8 244 263 A L H X S+ 0 0 0 -4,-2.7 4,-1.5 1,-0.2 3,-0.3 0.925 106.3 54.4 -59.6 -44.4 81.6 56.6 -51.2 245 264 A S H < S+ 0 0 30 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.873 109.0 49.3 -59.0 -34.9 82.3 52.9 -50.5 246 265 A Q H >< S+ 0 0 67 -4,-1.6 10,-2.1 -3,-0.3 3,-0.7 0.807 109.2 51.2 -74.8 -27.6 84.6 52.9 -53.6 247 266 A M H 3< S+ 0 0 0 -4,-1.7 -76,-0.2 -3,-0.3 -1,-0.2 0.684 112.2 49.2 -79.4 -17.2 86.4 56.0 -52.5 248 267 A L T 3< S+ 0 0 3 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.150 74.6 138.2-109.9 21.0 87.0 54.4 -49.1 249 268 A H < - 0 0 68 -3,-0.7 6,-0.1 1,-0.1 -3,-0.1 -0.396 52.8-136.9 -62.8 141.2 88.4 51.0 -50.2 250 269 A Y S S+ 0 0 15 -50,-0.1 -97,-0.2 4,-0.1 -1,-0.1 0.953 86.7 75.6 -64.9 -50.3 91.3 50.0 -48.0 251 270 A D S >> S- 0 0 17 -44,-0.5 3,-2.1 1,-0.2 4,-1.9 -0.510 75.2-148.0 -67.9 116.1 93.5 48.7 -50.8 252 271 A P T 34 S+ 0 0 25 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.830 99.6 55.6 -53.5 -33.0 94.9 51.8 -52.6 253 272 A N T 34 S+ 0 0 150 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.628 110.0 43.6 -77.2 -13.7 94.8 49.7 -55.8 254 273 A K T <4 S+ 0 0 98 -3,-2.1 -1,-0.2 2,-0.1 3,-0.1 0.662 89.0 107.2 -99.4 -22.1 91.1 49.0 -55.4 255 274 A R S < S- 0 0 13 -4,-1.9 -8,-0.2 -6,-0.1 -9,-0.1 -0.287 82.2-103.9 -59.8 135.2 90.2 52.5 -54.5 256 275 A I - 0 0 20 -10,-2.1 2,-0.1 -13,-0.2 -1,-0.1 -0.240 31.9-123.4 -62.0 146.7 88.4 54.3 -57.3 257 276 A S > - 0 0 61 1,-0.1 4,-2.5 -3,-0.1 5,-0.1 -0.480 21.0-114.1 -85.5 164.9 90.2 56.8 -59.4 258 277 A A H > S+ 0 0 2 2,-0.2 4,-1.9 1,-0.2 -149,-0.1 0.919 118.1 51.0 -63.3 -43.0 89.0 60.4 -59.8 259 278 A K H > S+ 0 0 170 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.926 112.9 44.3 -60.8 -46.5 88.4 59.7 -63.6 260 279 A A H >4 S+ 0 0 46 1,-0.2 3,-1.0 2,-0.2 4,-0.3 0.892 109.7 56.7 -66.2 -37.5 86.4 56.6 -62.9 261 280 A A H >< S+ 0 0 0 -4,-2.5 3,-1.6 1,-0.3 -1,-0.2 0.873 98.8 60.9 -61.8 -36.4 84.5 58.3 -60.1 262 281 A L H 3< S+ 0 0 43 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.768 103.6 50.8 -62.6 -25.7 83.4 61.1 -62.5 263 282 A A T << S+ 0 0 84 -3,-1.0 -1,-0.3 -4,-0.7 -2,-0.2 0.445 83.7 122.6 -91.1 -1.4 81.6 58.4 -64.5 264 283 A H S X S- 0 0 16 -3,-1.6 3,-2.3 -4,-0.3 4,-0.1 -0.296 75.3-116.7 -63.6 143.4 79.8 56.9 -61.5 265 284 A P G > S+ 0 0 77 0, 0.0 3,-2.0 0, 0.0 4,-0.3 0.735 107.6 78.2 -51.4 -25.8 75.9 56.9 -61.7 266 285 A F G 3 S+ 0 0 1 -27,-0.3 3,-0.4 1,-0.3 -26,-0.1 0.811 93.2 50.2 -55.7 -30.1 75.8 59.3 -58.8 267 286 A F G X S+ 0 0 11 -3,-2.3 3,-1.6 -6,-0.2 -1,-0.3 0.315 75.6 105.6 -94.8 10.3 76.6 62.1 -61.2 268 287 A Q T < S+ 0 0 163 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.874 92.7 31.8 -55.9 -40.8 74.0 61.3 -63.8 269 288 A D T 3 S+ 0 0 90 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.057 86.5 148.8-107.4 25.2 71.9 64.3 -62.7 270 289 A V < + 0 0 41 -3,-1.6 2,-0.2 -172,-0.1 -174,-0.1 -0.311 16.6 170.4 -63.8 141.7 74.7 66.7 -61.5 271 290 A T - 0 0 81 -176,-0.4 -2,-0.0 -2,-0.0 -1,-0.0 -0.748 37.3-111.0-136.0-179.0 74.0 70.4 -61.9 272 291 A K - 0 0 129 -2,-0.2 -176,-0.1 -173,-0.0 -139,-0.1 -0.707 36.5-175.3-126.1 82.6 75.8 73.5 -60.8 273 292 A P - 0 0 33 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.239 27.0-117.8 -70.3 162.0 73.8 75.3 -58.1 274 293 A V - 0 0 110 -142,-0.0 2,-0.1 3,-0.0 -143,-0.1 -0.868 29.2-131.8-100.5 133.8 74.8 78.7 -56.7 275 294 A P - 0 0 14 0, 0.0 2,-0.9 0, 0.0 -143,-0.1 -0.509 14.9-118.6 -83.7 157.3 75.6 78.7 -53.0 276 295 A H - 0 0 147 -2,-0.1 2,-0.5 2,-0.0 -146,-0.0 -0.857 41.7-171.1 -93.3 108.0 74.1 81.2 -50.6 277 296 A L - 0 0 23 -2,-0.9 2,-0.7 -147,-0.1 -147,-0.0 -0.881 19.9-157.6-108.3 133.4 77.3 82.8 -49.3 278 297 A R 0 0 147 -2,-0.5 -192,-0.0 1,-0.2 -2,-0.0 -0.931 360.0 360.0-106.7 110.2 77.5 85.2 -46.4 279 298 A L 0 0 139 -2,-0.7 -1,-0.2 -201,-0.0 0, 0.0 0.709 360.0 360.0-107.1 360.0 80.8 87.2 -46.8