==== 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 3RAH . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 282 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14783.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 180 63.8 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 . 39 13.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 16 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 27.3 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+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 2 0 1 0 1 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 1 0 1 2 0 1 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 95 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 151.2 105.9 94.7 -48.6 2 2 A E + 0 0 162 1,-0.2 3,-0.0 3,-0.0 0, 0.0 0.890 360.0 18.6 -57.2 -42.1 107.8 95.8 -51.6 3 3 A N S S+ 0 0 81 21,-0.1 21,-2.1 20,-0.0 22,-0.4 0.508 127.0 38.9-112.0 -5.6 105.5 94.3 -54.1 4 4 A F E -A 23 0A 11 19,-0.2 2,-0.4 20,-0.1 19,-0.2 -0.908 62.1-139.3-139.7 163.9 102.3 93.7 -52.2 5 5 A Q E -A 22 0A 89 17,-1.9 17,-2.5 -2,-0.3 2,-0.2 -0.997 28.4-126.1-127.3 123.6 100.1 95.3 -49.5 6 6 A K E -A 21 0A 108 -2,-0.4 15,-0.3 15,-0.2 3,-0.1 -0.483 23.7-178.0 -72.0 139.7 98.7 93.1 -46.8 7 7 A V E - 0 0 64 13,-3.3 2,-0.3 1,-0.4 14,-0.2 0.780 65.4 -42.4-100.0 -46.0 95.0 93.3 -46.3 8 8 A E E -A 20 0A 113 12,-1.6 12,-3.2 0, 0.0 -1,-0.4 -0.939 60.0 -87.7-178.2 157.5 94.8 90.9 -43.4 9 9 A K E -A 19 0A 127 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.609 30.2-169.1 -76.1 133.2 96.1 87.5 -42.1 10 10 A I E - 0 0 86 8,-3.1 2,-0.3 1,-0.4 9,-0.2 0.858 51.3 -85.3 -89.3 -42.1 93.9 84.7 -43.4 11 11 A G E -A 18 0A 25 7,-1.6 7,-2.8 5,-0.0 2,-0.6 -0.986 51.2 -51.5 163.9-168.6 95.4 82.1 -41.1 12 12 A E E -A 17 0A 123 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.894 50.9-166.8-103.5 115.4 98.2 79.5 -40.6 13 13 A G E > -A 16 0A 34 3,-2.4 3,-0.5 -2,-0.6 5,-0.0 -0.343 40.5 -89.3 -92.1 177.7 98.7 77.1 -43.5 14 14 A T T 3 S+ 0 0 63 1,-0.2 3,-0.1 -2,-0.1 -1,-0.1 0.848 126.0 29.7 -53.8 -38.5 100.7 73.9 -43.7 15 15 A Y T 3 S- 0 0 44 1,-0.3 21,-3.9 21,-0.1 2,-0.3 0.465 128.6 -51.3-105.9 -1.6 103.8 75.7 -44.7 16 16 A G E < S-A 13 0A 11 -3,-0.5 -3,-2.4 19,-0.2 -1,-0.3 -0.941 81.9 -27.8 156.0-176.5 103.5 79.2 -43.1 17 17 A V E -A 12 0A 28 -2,-0.3 17,-2.6 -5,-0.2 2,-0.4 -0.341 49.7-150.6 -67.6 144.5 101.2 82.2 -42.7 18 18 A V E -AB 11 33A 18 -7,-2.8 -8,-3.1 15,-0.2 -7,-1.6 -0.976 15.5-172.8-118.9 129.3 98.7 83.0 -45.4 19 19 A Y E -AB 9 32A 38 13,-2.9 13,-2.9 -2,-0.4 2,-0.6 -0.874 29.3-125.6-121.6 155.0 97.6 86.6 -46.0 20 20 A K E +AB 8 31A 41 -12,-3.2 -13,-3.3 -2,-0.3 -12,-1.6 -0.874 49.9 173.0 -92.3 125.4 95.0 88.3 -48.1 21 21 A A E -AB 6 30A 0 9,-2.5 9,-2.9 -2,-0.6 2,-0.5 -0.904 32.5-130.7-136.3 165.6 97.1 90.8 -50.1 22 22 A R E -AB 5 29A 92 -17,-2.5 -17,-1.9 -2,-0.3 2,-0.3 -0.973 24.7-124.7-120.7 128.0 96.9 93.3 -52.9 23 23 A N E > -A 4 0A 32 5,-3.0 4,-2.2 -2,-0.5 -19,-0.2 -0.541 17.2-146.7 -69.0 127.4 99.4 93.3 -55.8 24 24 A K T 4 S+ 0 0 132 -21,-2.1 -1,-0.2 -2,-0.3 -20,-0.1 0.866 93.8 43.2 -65.3 -37.7 100.8 96.9 -55.9 25 25 A L T 4 S+ 0 0 164 -22,-0.4 -1,-0.2 1,-0.1 -21,-0.1 0.833 128.9 23.4 -79.3 -33.5 101.3 97.0 -59.7 26 26 A T T 4 S- 0 0 88 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.665 89.5-130.9-107.3 -21.4 97.9 95.4 -60.7 27 27 A G < + 0 0 34 -4,-2.2 -3,-0.1 1,-0.3 2,-0.1 0.418 55.7 148.2 83.7 -2.3 95.6 96.0 -57.8 28 28 A E - 0 0 83 -6,-0.1 -5,-3.0 1,-0.1 2,-0.4 -0.382 46.5-129.4 -70.3 142.3 94.6 92.4 -57.8 29 29 A V E +B 22 0A 46 -7,-0.2 46,-0.7 -3,-0.1 2,-0.3 -0.783 37.7 168.2 -92.8 133.5 93.7 90.7 -54.5 30 30 A V E -BC 21 74A 0 -9,-2.9 -9,-2.5 -2,-0.4 2,-0.7 -0.843 42.9-108.5-138.8 172.3 95.4 87.4 -53.9 31 31 A A E -BC 20 73A 11 42,-2.7 42,-2.9 -2,-0.3 2,-0.6 -0.952 37.7-161.3-104.7 112.4 96.2 84.7 -51.3 32 32 A L E -BC 19 72A 1 -13,-2.9 -13,-2.9 -2,-0.7 2,-0.6 -0.875 3.4-163.7-101.4 119.9 99.8 85.2 -50.4 33 33 A K E -BC 18 71A 30 38,-3.3 38,-2.4 -2,-0.6 2,-0.5 -0.910 7.0-151.4-111.0 118.2 101.5 82.2 -48.7 34 34 A K E - C 0 70A 72 -17,-2.6 2,-0.7 -2,-0.6 36,-0.2 -0.720 14.0-140.6 -86.2 128.1 104.8 82.5 -47.0 35 35 A I E C 0 69A 28 34,-3.0 34,-0.6 -2,-0.5 -19,-0.2 -0.809 360.0 360.0 -93.7 115.3 106.8 79.3 -46.9 36 36 A R 0 0 230 -21,-3.9 -1,-0.2 -2,-0.7 -20,-0.1 0.980 360.0 360.0 -76.0 360.0 108.6 78.8 -43.6 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 0 138 0, 0.0 4,-1.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 124.8 115.9 74.2 -51.5 39 46 A S H > + 0 0 99 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.833 360.0 58.9 -78.3 -34.7 116.5 74.6 -55.2 40 47 A T H > S+ 0 0 98 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.898 104.0 52.7 -61.1 -40.3 114.6 71.5 -56.1 41 48 A A H > S+ 0 0 4 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.919 106.7 51.8 -61.5 -47.0 111.5 72.9 -54.5 42 49 A I H X S+ 0 0 37 -4,-1.2 4,-2.2 1,-0.2 -1,-0.2 0.935 113.3 43.5 -56.5 -49.7 111.6 76.1 -56.4 43 50 A R H X S+ 0 0 204 -4,-2.0 4,-1.2 2,-0.2 -1,-0.2 0.915 116.9 46.6 -64.1 -43.1 111.9 74.4 -59.8 44 51 A E H X S+ 0 0 47 -4,-2.4 4,-0.8 -5,-0.2 3,-0.4 0.928 114.1 45.6 -66.3 -48.0 109.2 71.8 -58.9 45 52 A I H >< S+ 0 0 0 -4,-3.2 3,-1.0 1,-0.2 4,-0.5 0.890 106.5 61.2 -63.8 -38.2 106.7 74.3 -57.5 46 53 A S H >< S+ 0 0 40 -4,-2.2 3,-1.5 -5,-0.3 4,-0.3 0.867 96.6 59.9 -57.1 -34.8 107.3 76.6 -60.5 47 54 A L H >< S+ 0 0 116 -4,-1.2 3,-1.8 -3,-0.4 4,-0.3 0.839 93.5 66.1 -62.2 -31.5 106.1 73.8 -62.8 48 55 A L G X< S+ 0 0 20 -3,-1.0 3,-1.0 -4,-0.8 11,-0.3 0.690 82.2 75.5 -64.3 -19.2 102.8 73.9 -61.0 49 56 A K G < S+ 0 0 61 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.731 88.5 62.3 -63.9 -21.1 102.2 77.4 -62.3 50 57 A E G < S+ 0 0 137 -3,-1.8 -1,-0.2 -4,-0.3 -2,-0.2 0.757 78.6 101.9 -76.1 -26.9 101.4 75.7 -65.6 51 58 A L < + 0 0 29 -3,-1.0 8,-0.3 -4,-0.3 2,-0.3 -0.334 47.2 173.2 -59.6 136.6 98.4 73.8 -64.2 52 59 A N + 0 0 126 6,-0.1 5,-0.1 3,-0.0 -3,-0.0 -0.886 12.5 138.3-151.0 115.3 95.2 75.4 -65.3 53 60 A H > - 0 0 35 3,-0.4 3,-2.2 -2,-0.3 54,-0.0 -0.964 56.4-118.7-156.3 142.1 91.8 73.9 -64.6 54 61 A P T 3 S+ 0 0 85 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.707 114.7 49.7 -57.9 -17.9 88.5 75.5 -63.4 55 62 A N T 3 S+ 0 0 7 80,-0.1 81,-2.5 51,-0.1 2,-0.4 0.201 96.6 80.0-108.9 19.9 88.6 73.3 -60.3 56 63 A I B < S-e 136 0B 13 -3,-2.2 -3,-0.4 79,-0.3 2,-0.4 -0.989 84.2-119.1-124.4 129.7 92.1 74.1 -59.2 57 64 A V - 0 0 7 79,-2.6 81,-0.2 -2,-0.4 82,-0.2 -0.538 43.5-113.8 -66.1 121.3 93.1 77.3 -57.4 58 65 A K - 0 0 104 -2,-0.4 16,-2.3 1,-0.1 2,-1.0 -0.346 13.3-140.1 -65.2 133.3 95.5 78.9 -59.7 59 66 A L E -D 73 0A 9 -11,-0.3 14,-0.2 -8,-0.3 3,-0.1 -0.844 23.4-175.9 -90.9 102.2 99.1 79.3 -58.6 60 67 A L E - 0 0 39 12,-1.9 2,-0.3 -2,-1.0 13,-0.2 0.863 55.9 -16.3 -70.5 -39.5 99.8 82.8 -60.0 61 68 A D E -D 72 0A 75 11,-1.6 11,-2.7 -3,-0.1 2,-0.5 -0.995 44.5-135.6-164.7 162.7 103.4 83.0 -59.1 62 69 A V E -D 71 0A 20 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.999 28.4-165.2-124.0 120.5 106.4 81.7 -57.1 63 70 A I E +D 70 0A 34 7,-2.7 7,-2.5 -2,-0.5 2,-0.6 -0.954 13.0 178.8-117.3 121.5 108.4 84.6 -55.6 64 71 A H E +D 69 0A 110 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.913 26.7 139.6-122.9 98.5 111.9 84.0 -54.3 65 72 A T E > +D 68 0A 58 3,-1.4 3,-2.7 -2,-0.6 -2,-0.1 -0.964 62.0 12.2-138.6 155.7 113.3 87.3 -53.0 66 73 A E T 3 S- 0 0 163 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.794 127.7 -67.5 46.8 31.9 115.4 88.3 -50.0 67 74 A N T 3 S+ 0 0 147 1,-0.3 2,-0.3 -3,-0.0 -1,-0.3 0.790 112.3 116.7 59.7 31.2 115.9 84.6 -49.4 68 75 A K E < - D 0 65A 95 -3,-2.7 -3,-1.4 2,-0.0 2,-0.5 -0.900 57.0-139.0-122.9 152.6 112.3 84.2 -48.6 69 76 A L E +CD 35 64A 24 -34,-0.6 -34,-3.0 -2,-0.3 2,-0.4 -0.960 21.8 174.3-119.8 130.9 109.7 82.1 -50.5 70 77 A Y E -CD 34 63A 31 -7,-2.5 -7,-2.7 -2,-0.5 2,-0.4 -0.976 17.8-152.3-131.4 146.3 106.1 83.1 -51.2 71 78 A L E -CD 33 62A 1 -38,-2.4 -38,-3.3 -2,-0.4 2,-0.6 -0.971 11.7-150.5-117.7 133.8 103.5 81.5 -53.3 72 79 A V E -CD 32 61A 6 -11,-2.7 -12,-1.9 -2,-0.4 -11,-1.6 -0.932 19.4-177.8-108.0 120.6 100.8 83.7 -54.9 73 80 A F E -CD 31 59A 8 -42,-2.9 -42,-2.7 -2,-0.6 -14,-0.2 -0.842 35.3 -96.8-117.7 153.0 97.4 82.1 -55.4 74 81 A E E -C 30 0A 48 -16,-2.3 2,-0.3 -2,-0.3 -44,-0.2 -0.391 49.1-117.8 -63.4 144.9 94.1 83.3 -56.9 75 82 A F - 0 0 44 -46,-0.7 2,-0.3 -18,-0.0 -1,-0.1 -0.707 30.4-175.6 -93.1 136.1 91.8 84.5 -54.1 76 83 A L - 0 0 16 -2,-0.3 53,-0.1 53,-0.1 3,-0.0 -0.916 26.6-128.6-123.7 155.3 88.4 82.9 -53.3 77 84 A H S S+ 0 0 108 51,-0.4 2,-0.3 -2,-0.3 52,-0.1 0.627 79.6 16.9 -85.2 -11.2 86.0 84.2 -50.6 78 85 A Q E -F 128 0B 23 50,-1.1 50,-3.0 204,-0.0 2,-0.3 -0.995 61.0-138.0-156.5 151.6 85.2 81.1 -48.6 79 86 A D E > -F 127 0B 14 -2,-0.3 4,-2.1 48,-0.3 48,-0.3 -0.715 32.0-111.9-105.9 164.6 86.5 77.6 -47.8 80 87 A L H > S+ 0 0 0 46,-2.7 4,-2.8 43,-1.0 5,-0.2 0.779 112.8 62.7 -66.2 -28.5 84.3 74.5 -47.5 81 88 A K H > S+ 0 0 88 42,-0.9 4,-2.0 45,-0.3 -1,-0.2 0.956 109.7 39.5 -62.2 -48.5 85.1 74.2 -43.8 82 89 A K H > S+ 0 0 112 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.896 114.3 53.6 -67.5 -40.5 83.4 77.5 -43.0 83 90 A F H X S+ 0 0 7 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.925 109.4 49.0 -60.7 -43.6 80.6 76.9 -45.5 84 91 A M H < S+ 0 0 20 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.912 112.1 48.1 -62.9 -40.9 79.8 73.5 -43.8 85 92 A D H >< S+ 0 0 107 -4,-2.0 3,-1.4 1,-0.2 4,-0.2 0.918 111.9 49.9 -63.5 -42.8 79.8 75.2 -40.4 86 93 A A H 3< S+ 0 0 80 -4,-2.9 3,-0.3 1,-0.3 -1,-0.2 0.742 113.9 46.1 -66.4 -24.1 77.5 77.9 -41.8 87 94 A S T 3X S+ 0 0 16 -4,-1.5 4,-3.2 -5,-0.2 -1,-0.3 0.209 80.7 109.3-102.7 12.6 75.2 75.3 -43.3 88 95 A A T <4 S+ 0 0 48 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.831 73.1 52.5 -60.6 -37.5 75.1 73.1 -40.1 89 96 A L T 4 S+ 0 0 172 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.870 129.2 15.6 -69.7 -36.4 71.5 73.8 -39.1 90 97 A T T 4 S- 0 0 118 -3,-0.2 -2,-0.2 1,-0.1 -1,-0.2 0.637 103.8-128.8-111.0 -20.2 69.9 72.9 -42.4 91 98 A G < - 0 0 8 -4,-3.2 -3,-0.1 -7,-0.2 92,-0.1 0.053 35.3 -66.8 86.3 156.8 72.7 71.0 -44.2 92 99 A I - 0 0 12 90,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.699 63.6-104.3 -80.1 130.3 74.1 71.6 -47.7 93 100 A P >> - 0 0 82 0, 0.0 4,-2.1 0, 0.0 3,-0.9 -0.269 26.4-120.4 -55.2 141.0 71.4 70.8 -50.2 94 101 A L H 3> S+ 0 0 76 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.882 111.8 56.7 -52.7 -44.3 72.0 67.4 -51.9 95 102 A P H 3> S+ 0 0 68 0, 0.0 4,-2.0 0, 0.0 181,-0.4 0.883 110.6 45.4 -58.5 -32.4 72.2 69.0 -55.4 96 103 A L H <> S+ 0 0 6 -3,-0.9 4,-2.6 2,-0.2 -2,-0.2 0.857 110.6 51.9 -78.0 -35.0 75.0 71.2 -54.2 97 104 A I H X S+ 0 0 7 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.934 112.3 48.1 -63.8 -43.7 76.8 68.4 -52.4 98 105 A K H X S+ 0 0 13 -4,-3.0 4,-2.6 -5,-0.2 -2,-0.2 0.913 111.3 49.1 -62.6 -43.4 76.7 66.5 -55.7 99 106 A S H X S+ 0 0 4 -4,-2.0 4,-2.6 -5,-0.2 -1,-0.2 0.925 113.1 47.4 -62.9 -45.0 77.9 69.4 -57.8 100 107 A Y H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.927 112.5 48.0 -63.9 -45.7 80.8 70.1 -55.4 101 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 -5,-0.2 -2,-0.2 0.933 112.4 50.5 -60.7 -42.9 81.8 66.4 -55.3 102 109 A F H X S+ 0 0 52 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.926 113.1 45.1 -59.3 -47.2 81.6 66.2 -59.1 103 110 A Q H X S+ 0 0 13 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.907 110.9 53.1 -64.7 -42.7 83.8 69.3 -59.6 104 111 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.893 108.3 51.0 -61.1 -39.3 86.3 68.2 -57.0 105 112 A L H X S+ 0 0 0 -4,-2.3 4,-3.1 2,-0.2 -1,-0.2 0.865 107.5 53.0 -66.6 -35.4 86.6 64.8 -58.8 106 113 A Q H X S+ 0 0 63 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.916 109.5 49.4 -65.0 -39.8 87.2 66.8 -62.1 107 114 A G H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.930 113.9 44.8 -63.4 -45.6 90.0 68.7 -60.3 108 115 A L H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 5,-0.3 0.931 110.9 53.6 -64.0 -43.9 91.6 65.5 -59.0 109 116 A A H X S+ 0 0 24 -4,-3.1 4,-1.8 1,-0.2 -1,-0.2 0.911 111.3 47.7 -58.2 -39.9 91.2 63.8 -62.4 110 117 A F H X S+ 0 0 39 -4,-2.2 4,-0.9 2,-0.2 -2,-0.2 0.966 115.4 42.3 -64.6 -54.0 93.1 66.7 -64.0 111 118 A C H ><>S+ 0 0 0 -4,-2.5 5,-2.3 1,-0.2 3,-1.0 0.932 114.5 51.1 -59.9 -46.9 95.9 66.8 -61.4 112 119 A H H ><5S+ 0 0 28 -4,-3.2 3,-1.6 1,-0.3 -1,-0.2 0.855 105.1 55.8 -60.5 -36.1 96.3 63.0 -61.4 113 120 A S H 3<5S+ 0 0 83 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.728 108.4 49.8 -68.3 -21.4 96.5 62.9 -65.2 114 121 A H T <<5S- 0 0 104 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.177 122.5-109.2-100.0 15.3 99.4 65.3 -64.9 115 122 A R T < 5S+ 0 0 234 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.841 75.6 133.8 60.6 38.3 101.1 63.1 -62.3 116 123 A V < - 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0 0 17 -2,-0.3 -9,-0.1 1,-0.1 -10,-0.0 -0.330 28.6-140.6 -59.7 143.9 83.4 64.4 -39.6 188 202 A L S S+ 0 0 26 -11,-0.4 -1,-0.1 1,-0.2 -34,-0.1 0.938 91.6 12.8 -71.5 -48.2 83.5 60.8 -40.6 189 203 A F + 0 0 3 -36,-0.3 2,-1.9 2,-0.1 -1,-0.2 -0.695 69.8 179.5-131.5 78.5 86.7 59.9 -38.7 190 204 A P + 0 0 31 0, 0.0 2,-0.1 0, 0.0 -37,-0.1 -0.416 16.4 177.0 -83.3 70.9 87.7 62.6 -36.3 191 205 A G - 0 0 4 -2,-1.9 -39,-0.5 1,-0.1 -38,-0.2 -0.372 26.8-158.6 -73.8 150.2 90.8 61.1 -34.8 192 206 A D S S+ 0 0 136 -40,-0.1 2,-0.3 1,-0.1 -1,-0.1 0.401 78.5 17.9-107.0 0.1 92.9 63.0 -32.2 193 207 A S S > S- 0 0 48 1,-0.1 4,-2.6 -41,-0.0 5,-0.2 -0.943 89.1 -96.6-157.1 170.0 96.1 61.0 -32.8 194 208 A E H > S+ 0 0 113 -2,-0.3 4,-2.4 1,-0.2 5,-0.1 0.928 124.3 42.5 -65.0 -40.9 97.5 58.7 -35.5 195 209 A I H > S+ 0 0 82 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.863 114.4 50.7 -74.6 -31.9 96.4 55.5 -33.7 196 210 A D H > S+ 0 0 38 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.905 110.7 50.6 -68.9 -38.8 93.0 57.0 -32.8 197 211 A Q H X S+ 0 0 0 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.956 113.0 45.8 -61.1 -49.4 92.5 58.0 -36.4 198 212 A L H X S+ 0 0 4 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.922 113.6 47.8 -60.6 -46.7 93.4 54.5 -37.5 199 213 A F H X S+ 0 0 36 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.808 106.9 56.4 -69.0 -27.9 91.2 52.7 -35.0 200 214 A R H X S+ 0 0 82 -4,-2.1 4,-1.1 2,-0.2 -1,-0.2 0.902 109.7 47.2 -67.6 -37.7 88.2 55.0 -35.8 201 215 A I H >X S+ 0 0 0 -4,-1.7 4,-3.1 -5,-0.2 3,-0.6 0.948 113.0 48.6 -65.9 -45.9 88.6 53.8 -39.4 202 216 A F H 3X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.876 107.1 55.5 -61.9 -39.3 88.8 50.2 -38.3 203 217 A R H 3< S+ 0 0 98 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.773 118.2 34.3 -66.0 -26.5 85.8 50.5 -36.0 204 218 A T H << S+ 0 0 32 -4,-1.1 28,-2.7 -3,-0.6 -2,-0.2 0.878 131.0 27.7 -92.9 -48.3 83.7 51.7 -38.9 205 219 A L H < S- 0 0 7 -4,-3.1 26,-0.3 26,-0.2 -3,-0.2 0.473 114.9-104.3 -95.4 -1.5 85.1 49.8 -41.9 206 220 A G < - 0 0 6 -4,-1.9 24,-0.2 24,-0.4 -1,-0.2 0.175 44.7 -68.0 90.4 146.3 86.3 46.7 -40.0 207 221 A T - 0 0 19 22,-2.3 24,-0.1 -4,-0.1 -8,-0.0 -0.549 63.2-118.6 -68.7 126.2 90.0 45.9 -39.2 208 222 A P - 0 0 4 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.302 36.0-179.8 -68.9 153.3 91.6 45.2 -42.5 209 223 A D > - 0 0 74 7,-0.0 4,-2.4 8,-0.0 7,-0.2 -0.781 46.9 -84.7-137.5-177.8 93.2 41.8 -43.3 210 224 A E T 4 S+ 0 0 78 -2,-0.2 6,-0.0 1,-0.2 0, 0.0 0.689 121.0 61.5 -67.8 -19.7 95.0 40.1 -46.2 211 225 A V T 4 S+ 0 0 122 2,-0.2 -1,-0.2 1,-0.1 0, 0.0 0.961 116.7 26.5 -71.3 -52.6 91.7 39.2 -47.8 212 226 A V T 4 S+ 0 0 69 1,-0.2 44,-0.5 -3,-0.1 -2,-0.2 0.764 137.8 29.1 -82.7 -23.9 90.4 42.8 -48.3 213 227 A W S >< S- 0 0 9 -4,-2.4 3,-2.6 42,-0.1 4,-0.3 -0.658 77.9-152.6-139.8 82.3 93.9 44.3 -48.4 214 228 A P T 3 S+ 0 0 71 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 -0.315 86.1 19.4 -55.8 126.1 96.7 42.1 -49.8 215 229 A G T > S+ 0 0 31 41,-0.0 3,-1.6 4,-0.0 4,-0.2 0.297 85.7 119.5 96.2 -7.8 99.9 43.2 -48.2 216 230 A V G X + 0 0 0 -3,-2.6 3,-1.8 1,-0.3 6,-0.1 0.874 68.6 60.3 -60.0 -36.3 98.4 45.1 -45.3 217 231 A T G 3 S+ 0 0 60 -4,-0.3 -1,-0.3 1,-0.3 -7,-0.0 0.609 103.7 52.8 -70.9 -5.6 100.1 42.9 -42.7 218 232 A S G < S+ 0 0 99 -3,-1.6 -1,-0.3 5,-0.0 -2,-0.2 0.350 78.1 122.6-106.8 2.4 103.5 44.0 -44.1 219 233 A M S X S- 0 0 39 -3,-1.8 3,-1.6 -4,-0.2 -57,-0.1 -0.358 77.0-107.9 -62.3 146.8 102.9 47.7 -43.9 220 234 A P T 3 S+ 0 0 84 0, 0.0 -58,-0.2 0, 0.0 -1,-0.1 0.809 113.5 29.8 -46.0 -45.8 105.6 49.5 -41.8 221 235 A D T 3 S+ 0 0 78 -60,-2.7 2,-0.2 2,-0.1 -59,-0.2 0.233 86.9 125.8-105.5 14.3 103.4 50.3 -38.8 222 236 A Y < - 0 0 30 -3,-1.6 -5,-0.0 -61,-0.4 3,-0.0 -0.507 41.6-163.9 -70.3 139.5 101.0 47.4 -39.0 223 237 A K > - 0 0 106 -2,-0.2 3,-2.3 1,-0.1 -2,-0.1 -0.995 24.3-142.3-128.9 129.3 100.8 45.4 -35.7 224 238 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.732 101.5 68.8 -59.1 -18.4 99.3 41.9 -35.4 225 239 A S T 3 + 0 0 102 2,-0.0 3,-0.1 -3,-0.0 -3,-0.0 0.426 68.0 124.5 -82.0 -0.1 98.0 43.1 -32.0 226 240 A F S < S- 0 0 10 -3,-2.3 -19,-0.0 1,-0.1 -4,-0.0 -0.355 73.0-104.5 -58.4 139.1 95.5 45.6 -33.6 227 241 A P - 0 0 55 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.322 29.0-123.5 -64.4 153.4 92.0 44.8 -32.3 228 242 A K - 0 0 137 -3,-0.1 2,-0.3 -22,-0.1 -25,-0.0 -0.857 34.1-179.3-103.8 100.2 89.8 43.0 -34.7 229 243 A W - 0 0 80 -2,-0.8 -22,-2.3 -27,-0.0 2,-0.2 -0.781 26.1-120.7 -99.3 142.8 86.6 45.0 -35.2 230 244 A A - 0 0 84 -2,-0.3 -24,-0.4 -24,-0.2 2,-0.2 -0.506 36.1 -98.8 -79.6 150.4 83.8 43.9 -37.5 231 245 A R - 0 0 126 -26,-0.3 -26,-0.2 -2,-0.2 2,-0.1 -0.470 38.6-126.1 -70.1 138.3 82.8 46.1 -40.4 232 246 A Q - 0 0 76 -28,-2.7 2,-0.3 -2,-0.2 -1,-0.1 -0.459 32.2 -90.8 -82.8 156.7 79.7 48.3 -39.8 233 247 A D >> - 0 0 111 1,-0.2 3,-1.8 -2,-0.1 4,-0.6 -0.523 33.5-138.2 -66.9 126.6 76.7 48.3 -42.0 234 248 A F H >> S+ 0 0 29 -2,-0.3 4,-1.0 1,-0.3 3,-1.0 0.803 98.8 67.0 -58.5 -29.7 77.4 51.1 -44.6 235 249 A S H 34 S+ 0 0 58 1,-0.2 -1,-0.3 2,-0.2 6,-0.1 0.698 98.6 54.1 -65.3 -17.9 73.7 52.3 -44.4 236 250 A K H <4 S+ 0 0 127 -3,-1.8 -1,-0.2 1,-0.1 -2,-0.2 0.675 99.9 61.7 -88.7 -19.0 74.4 53.4 -40.8 237 251 A V H << S+ 0 0 31 -3,-1.0 -2,-0.2 -4,-0.6 -1,-0.1 0.871 118.0 15.7 -79.1 -38.7 77.5 55.5 -41.6 238 252 A V S >< S- 0 0 0 -4,-1.0 3,-2.7 3,-0.1 -1,-0.2 -0.122 88.4-161.7-130.5 43.2 76.0 58.1 -43.9 239 253 A P T 3 + 0 0 72 0, 0.0 3,-0.1 0, 0.0 -3,-0.0 -0.375 68.8 21.6 -64.2 148.3 72.2 58.2 -43.6 240 254 A P T 3 S+ 0 0 124 0, 0.0 -4,-0.0 0, 0.0 -5,-0.0 -0.775 86.6 121.3-103.3 37.2 70.2 59.3 -45.4 241 255 A L < - 0 0 7 -3,-2.7 -3,-0.1 1,-0.1 5,-0.0 -0.310 65.8-114.4 -55.9 136.0 72.4 59.3 -48.5 242 256 A D > - 0 0 61 1,-0.1 4,-2.7 -3,-0.1 5,-0.2 -0.119 28.5 -95.5 -70.8 170.6 70.8 57.1 -51.2 243 257 A E H > S+ 0 0 116 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.799 123.8 55.3 -58.5 -32.7 72.3 53.9 -52.6 244 258 A D H > S+ 0 0 73 2,-0.2 4,-2.3 1,-0.2 27,-0.3 0.947 112.2 43.9 -65.3 -45.3 74.0 55.6 -55.5 245 259 A G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.907 115.0 48.5 -64.3 -41.6 75.8 57.9 -53.1 246 260 A R H X S+ 0 0 56 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.892 110.2 51.7 -67.1 -39.3 76.6 55.0 -50.7 247 261 A S H X S+ 0 0 41 -4,-2.6 4,-1.6 -5,-0.2 -2,-0.2 0.951 112.3 45.8 -61.1 -49.8 77.9 52.8 -53.5 248 262 A L H X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.928 112.6 50.7 -59.8 -45.8 80.2 55.6 -54.8 249 263 A L H X S+ 0 0 0 -4,-2.5 4,-1.3 1,-0.2 3,-0.4 0.928 106.6 54.4 -60.3 -42.4 81.4 56.4 -51.2 250 264 A S H < S+ 0 0 29 -4,-2.5 3,-0.3 1,-0.2 -1,-0.2 0.876 107.2 51.3 -60.7 -32.9 82.2 52.7 -50.6 251 265 A Q H >< S+ 0 0 67 -4,-1.6 10,-2.1 1,-0.2 3,-0.6 0.815 108.9 50.6 -74.9 -25.6 84.4 52.7 -53.7 252 266 A M H 3< S+ 0 0 0 -4,-1.5 -76,-0.3 -3,-0.4 -1,-0.2 0.659 111.8 49.1 -82.3 -18.0 86.3 55.8 -52.5 253 267 A L T 3< S+ 0 0 3 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.097 73.3 137.9-110.5 23.0 86.9 54.2 -49.1 254 268 A H < - 0 0 69 -3,-0.6 6,-0.1 1,-0.1 -3,-0.0 -0.410 54.9-132.5 -63.5 143.5 88.2 50.8 -50.1 255 269 A Y S S+ 0 0 14 -50,-0.1 -97,-0.2 -43,-0.1 -1,-0.1 0.953 90.4 70.8 -63.5 -51.9 91.2 49.8 -47.9 256 270 A D S >> S- 0 0 14 -44,-0.5 3,-1.9 1,-0.2 4,-1.3 -0.547 77.6-146.7 -69.2 115.5 93.5 48.7 -50.7 257 271 A P T 34 S+ 0 0 23 0, 0.0 -1,-0.2 0, 0.0 3,-0.2 0.837 98.6 59.2 -55.1 -28.3 94.5 51.9 -52.5 258 272 A N T 34 S+ 0 0 144 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.733 106.2 47.0 -72.0 -20.9 94.7 49.8 -55.7 259 273 A K T <4 S+ 0 0 109 -3,-1.9 -1,-0.2 2,-0.1 3,-0.1 0.640 88.4 107.6 -90.9 -19.6 91.0 48.9 -55.3 260 274 A R S < S- 0 0 13 -4,-1.3 -8,-0.2 -3,-0.2 -9,-0.1 -0.345 81.7-104.2 -61.3 136.6 89.9 52.5 -54.6 261 275 A I - 0 0 23 -10,-2.1 2,-0.1 -13,-0.2 -1,-0.1 -0.274 33.3-120.0 -62.8 145.9 88.0 54.1 -57.5 262 276 A S > - 0 0 60 1,-0.1 4,-2.3 -3,-0.1 5,-0.1 -0.444 19.9-115.9 -81.4 163.2 89.9 56.6 -59.7 263 277 A A H > S+ 0 0 4 2,-0.2 4,-1.8 1,-0.2 -154,-0.1 0.934 117.4 51.7 -63.5 -43.4 88.7 60.2 -60.0 264 278 A K H > S+ 0 0 171 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.919 112.3 43.9 -59.3 -46.5 88.0 59.5 -63.7 265 279 A A H >4 S+ 0 0 47 1,-0.2 3,-1.0 2,-0.2 4,-0.2 0.867 109.1 58.3 -67.9 -34.5 86.0 56.4 -63.1 266 280 A A H >< S+ 0 0 0 -4,-2.3 3,-1.8 1,-0.3 -1,-0.2 0.863 95.8 63.4 -63.5 -35.6 84.1 58.1 -60.3 267 281 A L H 3< S+ 0 0 42 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.767 103.1 50.0 -60.9 -24.4 82.9 60.9 -62.6 268 282 A A T << S+ 0 0 83 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.421 83.1 122.9 -93.2 -0.4 81.0 58.2 -64.6 269 283 A H S X S- 0 0 18 -3,-1.8 3,-2.2 -4,-0.2 4,-0.1 -0.306 75.5-115.6 -63.6 144.5 79.3 56.7 -61.5 270 284 A P G > S+ 0 0 81 0, 0.0 3,-1.9 0, 0.0 4,-0.3 0.705 107.8 78.7 -52.4 -23.5 75.4 56.6 -61.6 271 285 A F G 3 S+ 0 0 1 -27,-0.3 3,-0.4 1,-0.3 -26,-0.1 0.798 93.8 50.2 -57.3 -27.6 75.4 59.1 -58.6 272 286 A F G X S+ 0 0 11 -3,-2.2 3,-1.6 -6,-0.2 -1,-0.3 0.297 74.5 106.3 -97.1 10.9 76.1 61.9 -61.1 273 287 A Q T < S+ 0 0 157 -3,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.886 92.7 32.3 -56.0 -39.4 73.4 61.0 -63.7 274 288 A D T 3 S+ 0 0 89 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.044 86.4 149.2-107.5 26.8 71.4 64.1 -62.5 275 289 A V < + 0 0 39 -3,-1.6 2,-0.2 -177,-0.1 -179,-0.1 -0.297 16.0 169.9 -64.4 143.5 74.2 66.4 -61.5 276 290 A T - 0 0 81 -181,-0.4 -2,-0.0 2,-0.0 -1,-0.0 -0.763 38.0-110.7-137.6-178.3 73.6 70.2 -61.9 277 291 A K - 0 0 130 -2,-0.2 -181,-0.1 -178,-0.0 -144,-0.1 -0.714 38.6-173.0-125.9 81.2 75.4 73.3 -60.9 278 292 A P - 0 0 34 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.206 27.3-112.7 -69.6 162.9 73.4 75.1 -58.1 279 293 A V - 0 0 118 -147,-0.0 2,-0.1 2,-0.0 -148,-0.1 -0.844 32.0-138.5 -95.4 126.9 74.2 78.6 -56.7 280 294 A P - 0 0 8 0, 0.0 2,-0.9 0, 0.0 -148,-0.1 -0.506 14.2-119.4 -85.1 158.6 75.2 78.4 -53.0 281 295 A H - 0 0 138 -2,-0.1 2,-0.5 2,-0.0 -151,-0.0 -0.857 40.1-176.1 -97.7 104.4 74.0 80.9 -50.5 282 296 A L - 0 0 29 -2,-0.9 2,-0.7 -152,-0.1 -199,-0.0 -0.884 20.6-157.4-107.5 132.1 77.2 82.5 -49.3 283 297 A R 0 0 203 -2,-0.5 -197,-0.0 1,-0.2 -2,-0.0 -0.933 360.0 360.0-105.1 112.0 77.4 85.1 -46.5 284 298 A L 0 0 144 -2,-0.7 -1,-0.2 -206,-0.0 0, 0.0 0.764 360.0 360.0-104.8 360.0 80.7 87.0 -47.0