==== 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 18-FEB-11 3QRT . 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) . 14840.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 62.9 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 . 42 14.3 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 . 22 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 24.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 1 1 0 1 0 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 . 1 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 73 0, 0.0 5,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 97.3 107.0 56.9 -13.4 2 2 A E + 0 0 156 1,-0.1 22,-0.1 3,-0.1 0, 0.0 0.559 360.0 66.0-100.7 -14.1 106.6 60.6 -14.3 3 3 A N S S+ 0 0 102 20,-0.1 21,-2.9 2,-0.0 2,-0.3 0.619 103.6 62.5 -78.4 -13.4 104.9 60.0 -17.6 4 4 A F E S-A 23 0A 26 19,-0.2 2,-0.5 20,-0.1 19,-0.2 -0.835 73.8-152.6-111.0 148.7 102.2 58.6 -15.4 5 5 A Q E -A 22 0A 72 17,-2.1 17,-1.9 -2,-0.3 -3,-0.1 -0.959 26.0-126.7-122.2 107.0 100.2 60.4 -12.8 6 6 A K E -A 21 0A 121 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.310 24.4-174.9 -55.3 129.5 99.0 58.1 -10.1 7 7 A V E - 0 0 47 13,-3.4 2,-0.3 1,-0.4 14,-0.2 0.886 64.4 -33.7 -89.6 -53.4 95.3 58.4 -9.7 8 8 A E E -A 20 0A 118 12,-1.4 12,-3.3 0, 0.0 2,-0.6 -0.978 60.3 -99.6-163.3 158.3 95.0 56.1 -6.6 9 9 A K E -A 19 0A 111 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.786 33.5-169.8 -85.1 124.0 96.6 53.0 -5.2 10 10 A I E - 0 0 95 8,-2.6 2,-0.3 -2,-0.6 9,-0.2 0.922 49.0 -70.5 -81.3 -48.8 94.2 50.1 -6.1 11 11 A G E -A 18 0A 29 7,-1.7 7,-3.0 5,-0.0 2,-0.5 -0.939 51.5 -68.6-178.5-160.6 95.7 47.4 -4.0 12 12 A E E -A 17 0A 91 -2,-0.3 5,-0.3 5,-0.3 145,-0.1 -0.805 49.1-159.3-125.2 91.2 98.6 45.0 -3.4 13 13 A G - 0 0 21 3,-1.2 5,-0.0 -2,-0.5 143,-0.0 0.351 39.6 -81.7 -53.2-171.6 98.8 42.3 -6.1 14 14 A T S S+ 0 0 24 1,-0.2 -1,-0.1 142,-0.1 140,-0.1 0.435 129.0 19.2 -77.9 -1.0 100.6 38.9 -6.1 15 15 A Y S S- 0 0 31 1,-0.5 21,-0.8 19,-0.1 2,-0.3 0.461 130.7 -26.3-139.0 -25.8 104.0 40.5 -6.9 16 16 A G E S- B 0 35A 1 19,-0.2 -3,-1.2 20,-0.1 -1,-0.5 -0.964 80.8 -45.7-172.2-172.4 103.5 44.2 -6.0 17 17 A V E -AB 12 34A 15 17,-0.8 17,-2.7 -2,-0.3 2,-0.5 -0.450 45.5-145.3 -76.0 145.9 101.4 47.2 -5.5 18 18 A V E -AB 11 33A 31 -7,-3.0 -8,-2.6 15,-0.2 -7,-1.7 -0.956 17.0-174.2-117.2 131.1 98.8 48.1 -8.1 19 19 A Y E -AB 9 32A 30 13,-2.9 13,-3.2 -2,-0.5 2,-0.5 -0.889 26.0-132.2-122.4 152.0 97.9 51.7 -9.0 20 20 A K E +AB 8 31A 47 -12,-3.3 -13,-3.4 -2,-0.3 -12,-1.4 -0.876 44.6 170.8 -95.5 134.0 95.3 53.3 -11.2 21 21 A A E -AB 6 30A 0 9,-2.5 9,-2.8 -2,-0.5 2,-0.5 -0.973 32.5-132.3-145.5 160.8 97.2 55.9 -13.3 22 22 A R E -AB 5 29A 100 -17,-1.9 -17,-2.1 -2,-0.3 2,-0.7 -0.966 21.5-129.8-118.3 130.5 96.8 58.2 -16.2 23 23 A N E > -A 4 0A 26 5,-2.9 4,-2.9 -2,-0.5 3,-0.3 -0.682 18.8-146.6 -76.0 113.1 99.4 58.4 -19.0 24 24 A K T 4 S+ 0 0 108 -21,-2.9 -1,-0.1 -2,-0.7 -20,-0.1 0.234 92.1 41.2 -70.4 17.2 100.0 62.2 -19.2 25 25 A L T 4 S+ 0 0 144 -22,-0.2 -1,-0.2 3,-0.1 -21,-0.1 0.563 126.0 29.1-129.2 -31.9 100.6 62.1 -23.0 26 26 A T T 4 S- 0 0 89 -3,-0.3 -2,-0.2 2,-0.1 3,-0.1 0.619 92.9-138.1-102.0 -21.6 97.9 59.7 -24.2 27 27 A G < + 0 0 42 -4,-2.9 -3,-0.1 1,-0.3 2,-0.1 0.439 52.6 146.9 75.8 -0.2 95.5 60.6 -21.4 28 28 A E - 0 0 85 -5,-0.2 -5,-2.9 -6,-0.1 2,-0.4 -0.378 46.7-131.8 -72.1 146.5 94.7 56.9 -21.1 29 29 A V E +B 22 0A 53 -7,-0.2 50,-0.6 -3,-0.1 2,-0.3 -0.840 35.5 168.9 -99.0 133.0 93.9 55.4 -17.8 30 30 A V E -BC 21 78A 0 -9,-2.8 -9,-2.5 -2,-0.4 2,-0.5 -0.854 39.4-111.6-137.6 170.0 95.7 52.2 -16.9 31 31 A A E -BC 20 77A 15 46,-2.2 46,-3.1 -2,-0.3 2,-0.5 -0.945 34.6-161.3-104.3 127.1 96.4 49.7 -14.1 32 32 A L E -BC 19 76A 9 -13,-3.2 -13,-2.9 -2,-0.5 2,-0.5 -0.944 4.2-163.1-115.7 119.7 100.1 49.9 -13.2 33 33 A K E -BC 18 75A 5 42,-2.8 42,-2.5 -2,-0.5 2,-0.5 -0.906 4.0-159.5-105.2 127.8 101.7 47.1 -11.2 34 34 A K E -BC 17 74A 45 -17,-2.7 -17,-0.8 -2,-0.5 2,-0.5 -0.935 6.1-159.8-108.4 121.6 105.0 47.8 -9.5 35 35 A I E BC 16 73A 12 38,-2.7 38,-1.9 -2,-0.5 -19,-0.2 -0.898 360.0 360.0-107.0 131.1 107.1 44.8 -8.6 36 36 A R 0 0 92 -21,-0.8 36,-0.1 -2,-0.5 -1,-0.1 0.192 360.0 360.0 37.7 360.0 109.9 45.0 -6.0 37 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 38 41 A T > 0 0 109 0, 0.0 3,-0.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -0.9 116.3 41.8 -4.6 39 42 A E T 3 + 0 0 176 1,-0.2 0, 0.0 2,-0.1 0, 0.0 -0.640 360.0 66.0 -82.1 129.7 119.7 41.4 -6.2 40 43 A G T 3 S- 0 0 67 -2,-0.4 3,-0.4 2,-0.0 -1,-0.2 0.048 81.3-130.9 152.9 -30.9 119.8 39.1 -9.3 41 44 A V < - 0 0 69 -3,-0.7 2,-1.6 1,-0.2 3,-0.1 0.963 23.0-121.9 50.1 86.8 117.8 40.9 -12.0 42 45 A P > + 0 0 56 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 -0.365 40.2 173.5 -59.3 87.6 115.5 38.1 -13.3 43 46 A S H > S+ 0 0 69 -2,-1.6 4,-1.8 -3,-0.4 5,-0.1 0.930 78.8 38.9 -64.3 -48.3 116.6 38.3 -16.9 44 47 A T H > S+ 0 0 98 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.920 116.1 51.5 -69.0 -45.2 114.6 35.3 -18.0 45 48 A A H > S+ 0 0 3 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.936 111.0 49.0 -56.9 -47.5 111.6 36.2 -15.9 46 49 A I H X S+ 0 0 21 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.890 111.3 48.8 -60.6 -40.9 111.6 39.6 -17.3 47 50 A R H X S+ 0 0 183 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.868 107.5 55.7 -67.9 -36.6 111.8 38.3 -20.9 48 51 A E H >X S+ 0 0 37 -4,-2.5 4,-0.7 100,-0.2 3,-0.7 0.956 110.2 45.0 -57.3 -54.4 109.0 35.9 -20.3 49 52 A I H >< S+ 0 0 9 -4,-2.1 3,-1.8 1,-0.2 4,-0.3 0.937 107.4 59.5 -55.8 -50.1 106.7 38.7 -19.2 50 53 A S H >< S+ 0 0 32 -4,-2.3 3,-1.1 1,-0.3 -1,-0.2 0.762 98.1 58.3 -53.3 -31.0 107.7 40.8 -22.1 51 54 A L H X< S+ 0 0 122 -4,-1.3 3,-1.9 -3,-0.7 -1,-0.3 0.760 89.5 73.6 -72.2 -23.7 106.5 38.3 -24.6 52 55 A L G X< S+ 0 0 22 -3,-1.8 3,-1.2 -4,-0.7 11,-0.4 0.659 76.3 79.8 -63.5 -14.4 103.0 38.5 -23.2 53 56 A K G < S+ 0 0 64 -3,-1.1 -1,-0.3 -4,-0.3 -2,-0.1 0.750 91.8 51.0 -64.9 -22.1 102.7 41.9 -24.9 54 57 A E G < S+ 0 0 136 -3,-1.9 2,-1.9 -4,-0.1 -1,-0.3 0.502 82.5 98.8 -90.9 -7.2 102.0 40.0 -28.1 55 58 A L < + 0 0 16 -3,-1.2 2,-0.5 -4,-0.3 8,-0.2 -0.563 55.1 166.5 -81.2 78.4 99.3 37.9 -26.5 56 59 A N + 0 0 82 -2,-1.9 5,-0.1 6,-0.1 -3,-0.0 -0.861 5.7 138.5-105.4 123.1 96.3 40.0 -27.7 57 60 A H > - 0 0 40 -2,-0.5 3,-2.0 3,-0.4 54,-0.0 -0.982 59.1-111.5-155.7 148.5 92.7 38.6 -27.5 58 61 A P T 3 S+ 0 0 89 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.750 117.7 47.1 -56.7 -26.1 89.3 40.2 -26.5 59 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.8 48,-0.1 2,-0.4 0.090 98.8 79.6-105.8 22.9 89.2 38.1 -23.3 60 63 A I B < S-e 140 0B 7 -3,-2.0 -3,-0.4 79,-0.3 2,-0.3 -0.999 86.0-118.3-127.3 127.5 92.7 38.7 -22.2 61 64 A V - 0 0 8 79,-3.0 81,-0.1 -2,-0.4 2,-0.1 -0.488 41.7-111.6 -64.5 125.8 93.5 42.0 -20.4 62 65 A K - 0 0 102 -2,-0.3 16,-2.4 -4,-0.1 2,-0.9 -0.345 16.0-144.2 -66.5 134.2 96.1 43.7 -22.6 63 66 A L E -D 77 0A 12 -11,-0.4 14,-0.2 14,-0.2 3,-0.1 -0.891 21.1-176.8 -96.4 106.9 99.6 44.0 -21.3 64 67 A L E - 0 0 37 12,-2.3 2,-0.3 -2,-0.9 13,-0.2 0.877 56.8 -11.5 -74.6 -41.0 100.5 47.4 -22.7 65 68 A D E -D 76 0A 81 11,-1.4 11,-2.9 2,-0.0 2,-0.4 -0.995 45.9-148.4-160.2 157.3 104.1 47.7 -21.6 66 69 A V E -D 75 0A 22 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.992 21.3-172.2-131.5 119.5 106.8 46.2 -19.3 67 70 A I E -D 74 0A 51 7,-2.9 7,-2.9 -2,-0.4 2,-0.6 -0.953 9.0-167.2-122.3 118.4 109.4 48.6 -18.0 68 71 A H E +D 73 0A 81 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.893 26.4 152.7-101.1 119.4 112.4 47.5 -16.1 69 72 A T E > -D 72 0A 48 3,-2.7 3,-0.8 -2,-0.6 -2,-0.1 -0.905 57.2 -24.7-156.9 124.5 114.1 50.4 -14.4 70 73 A E T 3 S- 0 0 149 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.889 124.4 -34.9 40.4 74.6 116.2 50.8 -11.3 71 74 A N T 3 S+ 0 0 117 1,-0.2 2,-0.3 -33,-0.0 -1,-0.2 0.564 122.6 92.2 65.8 11.3 115.4 47.8 -9.1 72 75 A K E < - D 0 69A 70 -3,-0.8 -3,-2.7 -36,-0.1 2,-0.5 -0.971 57.5-154.5-137.2 151.2 111.7 47.8 -10.2 73 76 A L E -CD 35 68A 0 -38,-1.9 -38,-2.7 -2,-0.3 2,-0.5 -0.989 14.8-163.3-124.9 119.4 109.6 46.2 -12.8 74 77 A Y E -CD 34 67A 20 -7,-2.9 -7,-2.9 -2,-0.5 2,-0.5 -0.898 3.6-164.4-107.7 131.2 106.4 48.0 -13.9 75 78 A L E -CD 33 66A 11 -42,-2.5 -42,-2.8 -2,-0.5 2,-0.6 -0.961 8.3-155.6-113.1 124.4 103.7 46.2 -15.8 76 79 A V E -CD 32 65A 4 -11,-2.9 -12,-2.3 -2,-0.5 -11,-1.4 -0.914 18.6-174.8-104.8 123.3 101.2 48.5 -17.5 77 80 A F E -CD 31 63A 28 -46,-3.1 -46,-2.2 -2,-0.6 -14,-0.2 -0.843 34.7 -96.4-119.5 155.0 97.8 47.0 -18.2 78 81 A E E -C 30 0A 50 -16,-2.4 2,-0.4 -2,-0.3 -48,-0.2 -0.398 52.3-120.6 -59.8 138.3 94.5 47.8 -19.9 79 82 A F + 0 0 41 -50,-0.6 2,-0.3 -2,-0.1 -1,-0.1 -0.723 32.6 178.7 -92.5 135.8 92.2 49.1 -17.1 80 83 A L - 0 0 16 -2,-0.4 53,-0.1 53,-0.1 3,-0.0 -0.958 25.9-135.4-130.1 150.9 88.8 47.5 -16.2 81 84 A H S S+ 0 0 112 -2,-0.3 2,-0.3 51,-0.3 52,-0.1 0.632 76.1 23.6 -85.5 -17.3 86.6 48.8 -13.3 82 85 A Q E -F 132 0B 20 50,-1.1 50,-2.7 211,-0.0 2,-0.3 -0.978 60.8-142.9-146.8 157.2 85.5 45.6 -11.5 83 86 A D E > -F 131 0B 47 -2,-0.3 4,-2.0 48,-0.3 48,-0.2 -0.764 31.6-109.9-115.6 167.4 86.6 42.0 -10.9 84 87 A L H > S+ 0 0 0 46,-2.6 4,-2.9 43,-1.1 44,-0.2 0.791 113.9 61.0 -67.5 -29.7 84.5 38.8 -10.7 85 88 A K H > S+ 0 0 93 42,-0.8 4,-2.0 45,-0.3 -1,-0.2 0.953 109.9 42.3 -61.6 -47.7 85.1 38.4 -6.9 86 89 A K H > S+ 0 0 114 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.911 114.5 50.7 -64.2 -42.3 83.4 41.8 -6.3 87 90 A F H X S+ 0 0 11 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.911 110.0 50.3 -63.1 -42.6 80.6 41.1 -8.8 88 91 A M H < S+ 0 0 20 -4,-2.9 4,-0.2 2,-0.2 -1,-0.2 0.905 111.7 47.7 -62.9 -39.7 80.0 37.7 -7.1 89 92 A D H >< S+ 0 0 99 -4,-2.0 3,-1.1 1,-0.2 4,-0.3 0.912 111.8 50.1 -65.8 -42.5 79.8 39.3 -3.7 90 93 A A H 3< S+ 0 0 66 -4,-2.8 3,-0.3 1,-0.2 -1,-0.2 0.761 115.4 44.0 -65.8 -25.0 77.5 42.0 -5.0 91 94 A S T 3X S+ 0 0 14 -4,-1.6 4,-4.0 -5,-0.2 -1,-0.2 0.301 81.6 106.8-103.1 8.0 75.3 39.3 -6.6 92 95 A A T <4 S+ 0 0 44 -3,-1.1 -1,-0.2 -4,-0.2 -2,-0.1 0.806 76.2 51.8 -57.8 -37.6 75.3 37.0 -3.6 93 96 A L T 4 S+ 0 0 171 -4,-0.3 -1,-0.2 -3,-0.3 -2,-0.1 0.895 128.4 18.9 -67.8 -40.2 71.7 37.7 -2.5 94 97 A T T 4 S- 0 0 110 -3,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.693 103.7-127.6-103.2 -27.1 70.2 37.1 -5.9 95 98 A G < - 0 0 9 -4,-4.0 -3,-0.1 -7,-0.2 99,-0.1 0.207 32.6 -74.4 87.8 146.9 72.8 35.0 -7.7 96 99 A I - 0 0 12 97,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.622 60.4-104.0 -74.7 132.0 74.3 35.8 -11.1 97 100 A P >> - 0 0 82 0, 0.0 4,-2.3 0, 0.0 3,-1.1 -0.299 26.4-119.8 -56.9 140.7 71.7 34.9 -13.8 98 101 A L H 3> S+ 0 0 66 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.856 112.7 57.0 -52.0 -40.9 72.5 31.6 -15.6 99 102 A P H 3> S+ 0 0 68 0, 0.0 4,-2.0 0, 0.0 188,-0.4 0.880 110.2 44.7 -61.9 -31.6 72.7 33.3 -19.0 100 103 A L H <> S+ 0 0 7 -3,-1.1 4,-2.9 2,-0.2 5,-0.2 0.897 111.4 52.1 -76.8 -40.4 75.4 35.6 -17.6 101 104 A I H X S+ 0 0 7 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.956 112.7 47.2 -55.8 -49.6 77.3 32.7 -15.8 102 105 A K H X S+ 0 0 13 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.909 111.4 49.5 -60.4 -44.6 77.2 30.9 -19.2 103 106 A S H X S+ 0 0 4 -4,-2.0 4,-2.6 -5,-0.2 -1,-0.2 0.931 113.1 46.7 -61.0 -45.5 78.4 33.9 -21.1 104 107 A Y H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.929 113.7 48.1 -63.2 -45.6 81.3 34.5 -18.7 105 108 A L H X S+ 0 0 0 -4,-3.0 4,-2.2 -5,-0.2 -2,-0.2 0.930 112.9 48.6 -60.2 -46.2 82.3 30.9 -18.7 106 109 A F H X S+ 0 0 52 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.921 112.6 48.0 -59.8 -46.1 82.2 30.8 -22.5 107 110 A Q H X S+ 0 0 12 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.899 111.1 50.0 -64.6 -39.6 84.3 33.9 -22.8 108 111 A L H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.869 109.2 52.3 -67.2 -35.4 86.9 32.7 -20.3 109 112 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 -1,-0.2 0.881 107.5 52.2 -67.5 -36.0 87.1 29.4 -22.2 110 113 A Q H X S+ 0 0 66 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.916 110.7 48.2 -63.4 -42.3 87.7 31.3 -25.5 111 114 A G H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.914 114.0 45.5 -64.6 -42.3 90.5 33.3 -23.7 112 115 A L H X S+ 0 0 0 -4,-2.4 4,-3.2 2,-0.2 5,-0.3 0.910 109.6 54.5 -68.1 -41.0 92.1 30.1 -22.3 113 116 A A H X S+ 0 0 25 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.913 111.1 48.3 -57.4 -40.7 91.8 28.3 -25.7 114 117 A F H X S+ 0 0 47 -4,-2.0 4,-0.9 -5,-0.2 -2,-0.2 0.971 114.6 41.6 -65.1 -54.4 93.7 31.2 -27.2 115 118 A C H ><>S+ 0 0 0 -4,-2.6 5,-2.7 1,-0.2 3,-0.8 0.902 114.6 52.1 -63.7 -38.3 96.5 31.3 -24.7 116 119 A H H ><5S+ 0 0 29 -4,-3.2 3,-1.5 1,-0.3 -1,-0.2 0.851 104.6 56.2 -65.3 -33.2 96.8 27.6 -24.5 117 120 A S H 3<5S+ 0 0 74 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.709 109.1 48.1 -69.7 -19.2 97.1 27.5 -28.3 118 121 A H T <<5S- 0 0 90 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.109 122.6-108.6-104.5 17.6 100.1 29.9 -28.0 119 122 A R T < 5S+ 0 0 198 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.815 75.0 135.6 58.4 38.8 101.6 27.7 -25.3 120 123 A V < - 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0 0 106 1,-0.2 3,-1.9 -2,-0.1 4,-0.5 -0.462 36.8-135.0 -60.9 128.3 77.0 12.2 -5.6 245 248 A F G >> S+ 0 0 32 1,-0.3 4,-0.9 -2,-0.2 3,-0.8 0.743 99.9 67.0 -61.6 -24.1 77.6 15.0 -8.1 246 249 A S G 34 S+ 0 0 55 1,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.620 97.0 58.1 -71.8 -9.8 74.1 16.3 -7.9 247 250 A K G <4 S+ 0 0 138 -3,-1.9 -1,-0.2 2,-0.1 -2,-0.2 0.706 98.2 60.9 -90.1 -22.5 74.9 17.3 -4.3 248 251 A V T <4 S+ 0 0 28 -3,-0.8 -2,-0.2 -4,-0.5 -1,-0.1 0.885 117.4 14.9 -78.1 -43.9 77.8 19.6 -5.3 249 252 A V S >< S- 0 0 0 -4,-0.9 3,-2.7 3,-0.1 -1,-0.2 -0.138 89.1-158.7-129.0 45.8 76.3 22.3 -7.5 250 253 A P T 3 + 0 0 70 0, 0.0 3,-0.1 0, 0.0 -3,-0.0 -0.375 69.4 19.1 -64.8 146.5 72.5 22.2 -7.1 251 254 A P T 3 S+ 0 0 128 0, 0.0 -4,-0.0 0, 0.0 -5,-0.0 -0.755 87.0 124.4-105.4 43.0 70.5 23.2 -8.8 252 255 A L < - 0 0 8 -3,-2.7 -3,-0.1 1,-0.1 5,-0.0 -0.312 63.4-113.5 -56.5 135.5 72.7 23.4 -11.9 253 256 A D > - 0 0 57 1,-0.1 4,-2.8 -3,-0.1 3,-0.3 -0.149 28.7 -98.6 -68.0 167.3 71.2 21.3 -14.8 254 257 A E H > S+ 0 0 116 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.754 121.8 58.6 -61.3 -27.0 72.7 18.2 -16.3 255 258 A D H > S+ 0 0 75 2,-0.2 4,-2.1 1,-0.2 27,-0.3 0.955 112.4 40.3 -65.4 -48.4 74.3 20.0 -19.2 256 259 A G H > S+ 0 0 0 -3,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.906 115.7 50.4 -63.8 -44.0 76.2 22.2 -16.7 257 260 A R H X S+ 0 0 66 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.882 109.2 52.3 -62.3 -39.9 77.0 19.3 -14.3 258 261 A S H X S+ 0 0 39 -4,-2.3 4,-1.7 -5,-0.2 -1,-0.2 0.950 111.9 45.1 -60.8 -49.0 78.3 17.3 -17.2 259 262 A L H X S+ 0 0 0 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.936 113.1 50.5 -60.5 -46.8 80.7 20.1 -18.3 260 263 A L H X S+ 0 0 0 -4,-2.7 4,-1.4 1,-0.2 3,-0.4 0.913 107.0 54.3 -59.5 -42.8 81.8 20.7 -14.7 261 264 A S H < S+ 0 0 31 -4,-2.6 3,-0.3 1,-0.2 -1,-0.2 0.895 108.5 49.3 -60.8 -35.6 82.5 17.1 -14.2 262 265 A Q H >< S+ 0 0 66 -4,-1.7 10,-2.2 1,-0.2 3,-0.6 0.784 109.7 50.8 -73.2 -25.6 84.8 17.1 -17.2 263 266 A M H 3< S+ 0 0 0 -4,-1.6 -76,-0.3 -3,-0.4 -1,-0.2 0.674 112.7 48.4 -82.7 -15.7 86.6 20.2 -16.0 264 267 A L T 3< S+ 0 0 2 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.162 74.2 136.5-110.5 17.7 87.2 18.6 -12.7 265 268 A H < - 0 0 67 -3,-0.6 6,-0.2 1,-0.1 5,-0.1 -0.399 54.4-135.2 -62.9 140.6 88.5 15.2 -13.7 266 269 A Y S S+ 0 0 13 -50,-0.1 -97,-0.2 4,-0.1 -1,-0.1 0.939 87.4 75.8 -62.1 -49.5 91.5 14.2 -11.5 267 270 A D S >> S- 0 0 17 -44,-0.5 3,-2.1 1,-0.2 4,-1.8 -0.532 75.0-147.9 -67.8 115.4 93.7 13.0 -14.4 268 271 A P T 34 S+ 0 0 27 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.813 99.5 57.5 -54.3 -29.1 95.0 16.1 -16.2 269 272 A N T 34 S+ 0 0 151 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.689 109.1 43.1 -75.3 -18.9 94.9 14.0 -19.4 270 273 A K T <4 S+ 0 0 99 -3,-2.1 -1,-0.2 2,-0.1 -5,-0.1 0.669 89.7 105.9 -96.7 -21.5 91.2 13.2 -19.0 271 274 A R S < S- 0 0 13 -4,-1.8 -8,-0.2 -6,-0.2 -9,-0.1 -0.323 82.1-103.9 -60.6 137.2 90.3 16.8 -18.0 272 275 A I - 0 0 19 -10,-2.2 2,-0.1 -13,-0.2 -1,-0.1 -0.248 30.8-123.7 -65.4 145.9 88.6 18.6 -20.9 273 276 A S > - 0 0 61 1,-0.1 4,-2.4 -3,-0.1 5,-0.2 -0.486 21.6-114.4 -84.0 164.7 90.5 21.2 -23.0 274 277 A A H > S+ 0 0 3 2,-0.2 4,-1.8 1,-0.2 -161,-0.1 0.921 117.7 51.7 -62.4 -42.4 89.2 24.7 -23.4 275 278 A K H > S+ 0 0 172 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.913 112.6 44.2 -62.5 -43.5 88.7 24.1 -27.1 276 279 A A H >4 S+ 0 0 45 1,-0.2 3,-1.0 2,-0.2 4,-0.2 0.870 108.9 57.3 -70.2 -35.4 86.6 21.0 -26.5 277 280 A A H >< S+ 0 0 0 -4,-2.4 3,-1.8 1,-0.2 6,-0.2 0.870 97.1 63.1 -62.8 -35.9 84.6 22.7 -23.6 278 281 A L H 3< S+ 0 0 44 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.784 102.9 50.7 -58.0 -26.9 83.5 25.4 -26.0 279 282 A A T << S+ 0 0 82 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.407 82.6 123.0 -92.2 0.1 81.7 22.7 -28.0 280 283 A H S X S- 0 0 18 -3,-1.8 3,-2.3 -4,-0.2 4,-0.1 -0.355 74.7-118.1 -65.4 141.4 79.9 21.2 -25.0 281 284 A P G > S+ 0 0 82 0, 0.0 3,-2.0 0, 0.0 4,-0.3 0.710 107.3 78.6 -51.4 -22.8 76.1 21.1 -25.3 282 285 A F G 3 S+ 0 0 0 -27,-0.3 3,-0.4 1,-0.3 -26,-0.1 0.809 93.7 50.1 -57.4 -29.2 75.9 23.5 -22.3 283 286 A F G X S+ 0 0 11 -3,-2.3 3,-1.4 -6,-0.2 -1,-0.3 0.246 75.3 106.2 -94.7 12.0 76.8 26.4 -24.6 284 287 A Q T < S+ 0 0 162 -3,-2.0 -1,-0.2 1,-0.3 -2,-0.1 0.898 92.3 32.0 -59.4 -38.6 74.1 25.5 -27.2 285 288 A D T 3 S+ 0 0 92 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.096 86.9 149.4-106.5 25.3 72.0 28.5 -26.1 286 289 A V < + 0 0 41 -3,-1.4 2,-0.2 -184,-0.1 -186,-0.1 -0.265 15.3 167.3 -62.7 141.6 74.8 30.9 -25.0 287 290 A T - 0 0 80 -188,-0.4 -2,-0.0 2,-0.0 -1,-0.0 -0.738 38.8-109.9-137.3-176.0 74.2 34.6 -25.4 288 291 A K - 0 0 128 -2,-0.2 -188,-0.1 -185,-0.0 -151,-0.1 -0.731 36.0-169.3-128.4 85.1 75.9 37.8 -24.2 289 292 A P - 0 0 35 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.241 25.2-117.5 -69.5 160.7 73.9 39.5 -21.5 290 293 A V - 0 0 117 -154,-0.0 -155,-0.1 2,-0.0 2,-0.1 -0.897 31.2-143.2 -97.9 115.9 74.6 43.0 -20.2 291 294 A P - 0 0 12 0, 0.0 2,-0.9 0, 0.0 -155,-0.1 -0.441 14.3-119.9 -78.7 158.5 75.4 42.9 -16.5 292 295 A H - 0 0 161 -2,-0.1 2,-0.4 -156,-0.0 -158,-0.0 -0.866 38.7-173.3 -98.8 107.8 74.2 45.6 -14.1 293 296 A L - 0 0 22 -2,-0.9 2,-0.7 -159,-0.1 -159,-0.0 -0.862 20.4-153.0-107.4 138.6 77.4 47.0 -12.6 294 297 A R 0 0 189 -2,-0.4 -2,-0.0 1,-0.2 -204,-0.0 -0.941 360.0 360.0-106.9 110.8 77.7 49.5 -9.9 295 298 A L 0 0 119 -2,-0.7 -1,-0.2 -213,-0.0 0, 0.0 0.764 360.0 360.0-105.6 360.0 81.0 51.4 -10.3