==== 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 23-FEB-11 3QTR . 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) . 14512.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 63.1 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 . 1 0.4 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 . 21 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 72 25.5 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 2 1 0 1 1 0 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 0 3 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 61 0, 0.0 3,-0.7 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 151.8 106.5 92.2 -48.6 2 2 A E T 3 + 0 0 171 1,-0.2 22,-0.0 3,-0.1 0, 0.0 0.653 360.0 64.8 -77.6 -15.9 106.3 95.8 -49.5 3 3 A N T 3 S+ 0 0 86 21,-0.1 21,-2.9 20,-0.1 22,-0.4 0.643 102.1 57.2 -79.8 -16.5 104.5 94.9 -52.7 4 4 A F E < -A 23 0A 24 -3,-0.7 2,-0.7 19,-0.2 19,-0.2 -0.915 66.2-148.9-123.4 147.5 101.5 93.6 -50.6 5 5 A Q E -A 22 0A 79 17,-1.9 17,-1.1 -2,-0.4 2,-0.2 -0.868 25.7-136.4-112.8 94.2 99.2 95.1 -48.0 6 6 A K E -A 21 0A 91 -2,-0.7 15,-0.3 15,-0.2 3,-0.1 -0.318 24.6-179.2 -52.8 112.8 98.2 92.3 -45.7 7 7 A V E - 0 0 56 13,-2.8 2,-0.3 1,-0.3 14,-0.2 0.942 61.9 -20.7 -80.5 -53.9 94.4 92.8 -45.2 8 8 A E E -A 20 0A 116 12,-1.3 12,-3.4 0, 0.0 2,-0.6 -0.983 61.4-109.1-153.5 158.7 93.7 89.9 -42.9 9 9 A K E +A 19 0A 121 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.829 33.4 180.0 -90.4 121.9 95.2 86.6 -41.7 10 10 A I E - 0 0 64 8,-2.2 2,-0.3 -2,-0.6 9,-0.2 0.374 56.7 -11.3-107.5 5.9 92.9 83.9 -43.2 11 11 A G E -A 18 0A 24 7,-1.1 7,-2.6 2,-0.0 2,-0.6 -0.874 49.1-121.5 168.7 157.1 94.6 80.8 -41.9 12 12 A E - 0 0 126 -2,-0.3 5,-0.2 5,-0.2 7,-0.0 -0.710 42.8-172.6-114.5 74.7 97.6 79.1 -40.3 13 13 A G - 0 0 32 -2,-0.6 5,-0.0 3,-0.3 -2,-0.0 0.304 33.3-104.3 -52.1-168.2 98.5 76.6 -43.0 14 14 A T S S+ 0 0 99 1,-0.1 -1,-0.1 3,-0.0 3,-0.1 0.912 117.5 36.4 -90.6 -53.5 101.2 73.9 -42.4 15 15 A Y S S- 0 0 47 1,-0.1 21,-0.8 20,-0.1 2,-0.3 0.686 134.8 -45.6 -73.0 -16.4 104.2 75.3 -44.4 16 16 A G E S- B 0 35A 14 19,-0.2 2,-0.3 2,-0.0 -3,-0.3 -0.975 73.5 -50.3 178.0-164.2 103.1 78.8 -43.2 17 17 A V E - B 0 34A 34 17,-1.3 17,-2.9 -2,-0.3 2,-0.5 -0.771 40.3-143.9-101.0 144.6 100.5 81.5 -42.7 18 18 A V E -AB 11 33A 32 -7,-2.6 -8,-2.2 -2,-0.3 -7,-1.1 -0.926 18.3-172.8-112.7 131.3 98.0 82.6 -45.3 19 19 A Y E -AB 9 32A 36 13,-2.7 13,-3.3 -2,-0.5 2,-0.5 -0.888 28.1-127.7-121.4 150.8 96.9 86.2 -45.7 20 20 A K E +AB 8 31A 55 -12,-3.4 -13,-2.8 -2,-0.3 -12,-1.3 -0.853 48.8 173.5 -90.1 130.1 94.3 88.0 -47.7 21 21 A A E -AB 6 30A 0 9,-2.9 9,-3.0 -2,-0.5 2,-0.5 -0.959 32.2-133.0-143.0 161.8 96.4 90.7 -49.3 22 22 A R E -AB 5 29A 91 -17,-1.1 -17,-1.9 -2,-0.3 2,-0.6 -0.955 25.5-123.1-118.4 128.5 96.2 93.5 -51.9 23 23 A N E > -A 4 0A 27 5,-3.0 4,-2.8 -2,-0.5 -19,-0.2 -0.570 19.7-145.1 -69.4 115.1 98.8 94.1 -54.6 24 24 A K T 4 S+ 0 0 136 -21,-2.9 -1,-0.2 -2,-0.6 -20,-0.1 0.815 94.7 36.2 -51.3 -35.9 99.9 97.7 -54.0 25 25 A L T 4 S+ 0 0 155 -22,-0.4 -1,-0.2 1,-0.1 -21,-0.1 0.951 129.4 26.8 -83.9 -56.9 100.4 98.2 -57.7 26 26 A T T 4 S- 0 0 89 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.724 90.2-134.6 -80.8 -23.8 97.6 96.3 -59.4 27 27 A G < + 0 0 39 -4,-2.8 -3,-0.1 1,-0.3 2,-0.1 0.460 50.8 154.8 81.4 -0.4 95.1 96.4 -56.5 28 28 A E - 0 0 73 -5,-0.1 -5,-3.0 -6,-0.1 2,-0.5 -0.369 41.9-132.3 -63.6 137.8 94.5 92.8 -57.1 29 29 A V E +B 22 0A 63 -7,-0.2 46,-0.7 -3,-0.1 2,-0.3 -0.814 38.0 164.8 -94.8 128.5 93.2 90.9 -54.1 30 30 A V E -BC 21 74A 0 -9,-3.0 -9,-2.9 -2,-0.5 2,-0.6 -0.852 42.9-112.1-137.9 172.3 95.1 87.6 -53.5 31 31 A A E -BC 20 73A 13 42,-2.5 42,-3.2 -2,-0.3 2,-0.6 -0.953 35.9-161.3-106.9 122.7 95.7 84.9 -50.9 32 32 A L E -BC 19 72A 0 -13,-3.3 -13,-2.7 -2,-0.6 2,-0.6 -0.932 5.3-161.5-114.0 118.2 99.4 85.1 -49.9 33 33 A K E -BC 18 71A 9 38,-3.1 38,-2.6 -2,-0.6 2,-0.5 -0.865 6.6-161.0 -99.8 125.5 101.0 82.1 -48.3 34 34 A K E -BC 17 70A 62 -17,-2.9 -17,-1.3 -2,-0.6 2,-0.5 -0.918 4.0-161.6-108.1 126.8 104.2 82.9 -46.4 35 35 A I E BC 16 69A 11 34,-3.0 34,-2.0 -2,-0.5 -19,-0.2 -0.939 360.0 360.0-114.7 131.1 106.6 80.0 -45.7 36 36 A R 0 0 124 -21,-0.8 32,-0.2 -2,-0.5 -2,-0.1 -0.696 360.0 360.0 81.3 360.0 109.4 80.2 -43.0 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 45 A P 0 0 104 0, 0.0 4,-0.3 0, 0.0 107,-0.1 0.000 360.0 360.0 360.0-148.1 115.2 72.4 -50.5 39 46 A S + 0 0 99 2,-0.2 4,-0.3 1,-0.1 0, 0.0 0.501 360.0 64.7 -95.3 -8.3 115.6 74.2 -53.8 40 47 A T S >> S+ 0 0 103 2,-0.2 4,-1.2 1,-0.2 3,-0.8 0.824 98.6 51.7 -80.8 -35.6 114.7 71.1 -55.7 41 48 A A H 3> S+ 0 0 7 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.794 97.0 69.2 -69.4 -28.3 111.2 71.2 -54.3 42 49 A I H 3> S+ 0 0 45 -4,-0.3 4,-2.4 1,-0.3 -1,-0.3 0.808 99.6 49.1 -58.8 -27.9 111.1 74.8 -55.5 43 50 A R H <> S+ 0 0 195 -3,-0.8 4,-0.8 -4,-0.3 -1,-0.3 0.899 104.9 56.3 -75.7 -42.2 111.1 73.2 -58.9 44 51 A E H X S+ 0 0 41 -4,-1.2 4,-0.7 1,-0.2 -2,-0.2 0.805 111.9 45.9 -56.8 -31.2 108.2 70.9 -57.8 45 52 A I H >X S+ 0 0 4 -4,-1.9 3,-1.5 2,-0.2 4,-1.0 0.954 104.0 56.4 -77.1 -56.4 106.4 74.2 -57.0 46 53 A S H 3< S+ 0 0 48 -4,-2.4 4,-0.3 1,-0.3 -2,-0.2 0.631 105.8 58.4 -52.8 -11.9 107.1 76.1 -60.1 47 54 A L H >< S+ 0 0 105 -4,-0.8 3,-1.3 2,-0.2 -1,-0.3 0.830 94.0 60.3 -86.3 -37.4 105.5 73.1 -61.8 48 55 A L H X< S+ 0 0 30 -3,-1.5 3,-1.3 -4,-0.7 11,-0.3 0.737 94.1 70.4 -61.1 -20.1 102.2 73.5 -59.9 49 56 A K T 3< S+ 0 0 50 -4,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.841 93.0 52.8 -66.0 -35.8 102.1 76.9 -61.6 50 57 A E T < S+ 0 0 140 -3,-1.3 2,-1.1 -4,-0.3 -1,-0.3 0.196 82.5 108.2 -85.7 16.8 101.4 75.3 -65.0 51 58 A L < + 0 0 13 -3,-1.3 2,-0.6 8,-0.1 8,-0.3 -0.794 47.3 172.9 -96.5 93.6 98.5 73.4 -63.4 52 59 A N + 0 0 100 -2,-1.1 5,-0.1 6,-0.1 -2,-0.0 -0.915 14.3 132.3-110.0 117.6 95.5 75.2 -64.9 53 60 A H > - 0 0 37 -2,-0.6 3,-2.0 3,-0.5 -2,-0.0 -0.965 60.2-118.5-158.3 143.1 92.1 73.8 -64.3 54 61 A P T 3 S+ 0 0 88 0, 0.0 80,-0.1 0, 0.0 4,-0.1 0.679 115.1 50.1 -59.7 -16.9 88.8 75.4 -63.2 55 62 A N T 3 S+ 0 0 6 80,-0.1 81,-2.7 48,-0.1 2,-0.4 0.114 97.8 77.8-110.8 21.6 88.8 73.3 -60.1 56 63 A I B < S-e 136 0B 6 -3,-2.0 -3,-0.5 79,-0.3 81,-0.2 -0.995 87.1-114.9-130.1 124.9 92.3 74.0 -59.0 57 64 A V - 0 0 9 79,-3.1 2,-0.3 -2,-0.4 -2,-0.1 -0.360 39.3-114.4 -58.2 129.2 93.2 77.3 -57.2 58 65 A K - 0 0 100 -2,-0.1 16,-2.0 -4,-0.1 2,-0.9 -0.498 16.1-145.3 -72.9 129.6 95.6 79.3 -59.5 59 66 A L E +D 73 0A 10 -11,-0.3 14,-0.2 -2,-0.3 3,-0.1 -0.861 21.7 179.5 -93.6 109.9 99.1 79.8 -58.3 60 67 A L E + 0 0 35 12,-2.4 2,-0.3 -2,-0.9 13,-0.2 0.851 57.0 3.5 -81.3 -40.1 99.9 83.2 -59.7 61 68 A D E -D 72 0A 82 11,-1.6 11,-3.0 2,-0.0 2,-0.5 -0.999 47.5-155.0-153.5 150.3 103.4 83.8 -58.4 62 69 A V E -D 71 0A 35 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.992 19.2-177.7-125.7 118.6 106.2 82.2 -56.5 63 70 A I E -D 70 0A 42 7,-2.8 7,-2.8 -2,-0.5 2,-0.6 -0.943 6.6-172.1-125.9 112.1 108.6 84.6 -54.8 64 71 A H E +D 69 0A 118 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.904 30.7 130.2-103.8 114.5 111.7 83.3 -52.9 65 72 A T E > +D 68 0A 63 3,-2.7 3,-1.8 -2,-0.6 -2,-0.1 -0.985 55.0 14.4-160.9 154.7 113.5 86.1 -50.9 66 73 A E T 3 S- 0 0 162 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.865 125.7 -56.7 45.1 51.7 114.9 86.9 -47.5 67 74 A N T 3 S+ 0 0 127 1,-0.2 2,-0.3 -31,-0.1 -1,-0.3 0.746 120.6 103.7 56.4 24.2 114.8 83.3 -46.2 68 75 A K E < - D 0 65A 63 -3,-1.8 -3,-2.7 -32,-0.2 2,-0.5 -0.984 59.3-150.4-136.7 146.3 111.1 83.3 -46.9 69 76 A L E -CD 35 64A 10 -34,-2.0 -34,-3.0 -2,-0.3 2,-0.4 -0.979 14.3-164.8-118.0 127.0 109.0 81.8 -49.7 70 77 A Y E -CD 34 63A 19 -7,-2.8 -7,-2.8 -2,-0.5 2,-0.5 -0.938 5.1-165.3-114.8 135.0 105.8 83.5 -50.8 71 78 A L E -CD 33 62A 12 -38,-2.6 -38,-3.1 -2,-0.4 2,-0.6 -0.982 8.3-156.3-119.8 122.2 103.1 81.8 -52.9 72 79 A V E -CD 32 61A 0 -11,-3.0 -12,-2.4 -2,-0.5 -11,-1.6 -0.886 17.2-179.8-101.9 121.5 100.5 84.2 -54.4 73 80 A F E -CD 31 59A 30 -42,-3.2 -42,-2.5 -2,-0.6 -14,-0.2 -0.846 37.4 -96.0-119.0 156.6 97.2 82.5 -55.2 74 81 A E E -C 30 0A 46 -16,-2.0 2,-0.5 -2,-0.3 -44,-0.2 -0.397 51.6-110.6 -63.3 148.7 94.0 83.8 -56.7 75 82 A F - 0 0 54 -46,-0.7 2,-0.3 -54,-0.1 -1,-0.1 -0.748 30.4-160.5 -92.2 126.2 91.7 84.7 -53.8 76 83 A L - 0 0 13 -2,-0.5 53,-0.2 1,-0.1 3,-0.1 -0.749 23.3-120.7-101.4 156.7 88.6 82.5 -53.4 77 84 A H S S- 0 0 68 51,-0.5 2,-0.3 -2,-0.3 52,-0.2 0.835 78.0 -16.4 -68.3 -39.3 85.6 83.7 -51.4 78 85 A Q E -F 128 0B 32 50,-1.7 50,-3.2 -3,-0.0 2,-0.3 -0.974 63.3-111.5-161.8 162.3 85.3 81.1 -48.6 79 86 A D E > -F 127 0B 17 -2,-0.3 4,-1.9 48,-0.2 48,-0.2 -0.689 29.3-115.6-102.3 160.7 86.5 77.7 -47.6 80 87 A L H > S+ 0 0 0 46,-3.1 4,-3.0 43,-1.0 44,-0.2 0.793 111.6 61.3 -64.6 -29.7 84.3 74.6 -47.4 81 88 A K H > S+ 0 0 82 42,-1.0 4,-2.6 45,-0.3 -1,-0.2 0.959 108.1 43.4 -62.0 -49.0 84.9 74.2 -43.6 82 89 A K H > S+ 0 0 104 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.904 115.1 49.8 -62.4 -40.8 83.3 77.6 -43.0 83 90 A F H X S+ 0 0 6 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.916 110.7 49.2 -65.0 -43.4 80.5 76.8 -45.4 84 91 A M H < S+ 0 0 21 -4,-3.0 3,-0.3 2,-0.2 4,-0.3 0.934 112.8 47.9 -61.1 -44.6 79.8 73.4 -43.8 85 92 A D H >< S+ 0 0 105 -4,-2.6 3,-1.2 1,-0.2 4,-0.2 0.924 112.3 49.1 -61.3 -43.6 79.7 75.1 -40.4 86 93 A A H 3< S+ 0 0 77 -4,-2.7 3,-0.3 1,-0.3 -1,-0.2 0.734 114.4 46.0 -66.8 -23.4 77.4 77.8 -41.7 87 94 A S T 3X S+ 0 0 15 -4,-1.5 4,-4.1 -3,-0.3 3,-0.5 0.297 81.1 107.5-102.1 7.6 75.2 75.1 -43.3 88 95 A A T <4 S+ 0 0 46 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.1 0.786 73.6 53.9 -58.8 -34.6 75.1 72.9 -40.2 89 96 A L T 4 S+ 0 0 172 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.862 130.6 13.0 -71.0 -34.0 71.5 73.6 -39.1 90 97 A T T 4 S- 0 0 112 -3,-0.5 -2,-0.2 -4,-0.1 -1,-0.1 0.632 103.5-128.6-114.8 -23.4 70.0 72.7 -42.5 91 98 A G < - 0 0 8 -4,-4.1 -3,-0.1 -7,-0.2 92,-0.1 0.166 34.7 -67.4 85.9 151.8 72.8 71.0 -44.3 92 99 A I - 0 0 13 90,-0.5 5,-0.1 1,-0.1 -8,-0.0 -0.589 63.6-101.7 -73.6 133.3 74.2 71.6 -47.8 93 100 A P >> - 0 0 83 0, 0.0 4,-2.4 0, 0.0 3,-1.3 -0.324 28.0-121.6 -57.4 134.9 71.6 70.7 -50.4 94 101 A L H 3> S+ 0 0 65 1,-0.3 4,-3.3 2,-0.2 5,-0.2 0.853 111.2 57.7 -48.2 -40.8 72.4 67.3 -52.0 95 102 A P H 3> S+ 0 0 66 0, 0.0 4,-2.3 0, 0.0 181,-0.4 0.884 110.0 44.0 -60.6 -34.2 72.6 68.9 -55.5 96 103 A L H <> S+ 0 0 5 -3,-1.3 4,-2.8 2,-0.2 -2,-0.2 0.872 112.0 52.5 -75.4 -37.6 75.3 71.2 -54.3 97 104 A I H X S+ 0 0 6 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.951 112.8 46.3 -60.6 -45.4 77.1 68.4 -52.4 98 105 A K H X S+ 0 0 13 -4,-3.3 4,-2.6 -5,-0.2 -2,-0.2 0.925 111.6 50.5 -63.1 -43.6 76.9 66.5 -55.7 99 106 A S H X S+ 0 0 4 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.920 112.4 47.3 -59.8 -45.2 78.2 69.4 -57.7 100 107 A Y H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.918 112.6 47.8 -64.6 -44.6 81.1 70.0 -55.4 101 108 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.930 112.2 50.8 -61.6 -43.5 82.1 66.3 -55.3 102 109 A F H X S+ 0 0 52 -4,-2.6 4,-1.7 -5,-0.2 -2,-0.2 0.923 112.6 45.5 -59.3 -47.8 81.9 66.2 -59.1 103 110 A Q H X S+ 0 0 13 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.892 111.6 51.3 -65.3 -40.6 84.1 69.2 -59.5 104 111 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.891 108.4 52.4 -65.0 -38.3 86.6 68.1 -56.9 105 112 A L H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 -1,-0.2 0.876 108.2 52.0 -63.7 -35.6 86.8 64.7 -58.8 106 113 A Q H X S+ 0 0 61 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.948 110.0 48.5 -65.4 -44.4 87.5 66.7 -62.0 107 114 A G H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.897 115.2 43.9 -60.8 -43.0 90.3 68.6 -60.2 108 115 A L H X S+ 0 0 0 -4,-2.6 4,-3.3 2,-0.2 5,-0.3 0.916 109.6 55.1 -70.1 -42.7 91.8 65.4 -58.9 109 116 A A H X S+ 0 0 25 -4,-3.2 4,-1.8 1,-0.2 -2,-0.2 0.921 112.9 45.3 -54.5 -41.1 91.4 63.6 -62.2 110 117 A F H X S+ 0 0 47 -4,-2.3 4,-0.9 -5,-0.2 -2,-0.2 0.953 115.0 45.2 -66.3 -51.8 93.4 66.5 -63.7 111 118 A C H ><>S+ 0 0 0 -4,-2.6 5,-2.7 1,-0.2 3,-0.9 0.942 115.1 48.4 -56.8 -51.3 96.1 66.6 -61.0 112 119 A H H ><5S+ 0 0 29 -4,-3.3 3,-1.6 1,-0.3 -1,-0.2 0.825 106.0 55.4 -60.9 -36.2 96.5 62.9 -61.0 113 120 A S H 3<5S+ 0 0 86 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.706 109.8 49.2 -70.6 -17.8 96.8 62.6 -64.8 114 121 A H T <<5S- 0 0 104 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.150 121.7-111.6-104.0 17.9 99.6 65.1 -64.4 115 122 A R T < 5S+ 0 0 225 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.781 74.0 135.3 57.5 33.9 101.2 63.0 -61.7 116 123 A V < - 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