==== 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 22-MAR-11 3R7I . 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) . 14758.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 66.0 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 . 38 13.5 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 . 23 8.2 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 3 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 1 2 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 67 0, 0.0 5,-0.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 105.6 106.6 93.4 -49.3 2 2 A E + 0 0 163 1,-0.2 22,-0.1 3,-0.1 0, 0.0 0.733 360.0 62.5 -84.1 -26.9 106.4 97.0 -50.4 3 3 A N S S+ 0 0 91 20,-0.1 21,-2.4 21,-0.1 22,-0.5 0.677 102.4 62.9 -71.6 -19.9 104.6 96.0 -53.6 4 4 A F E -A 23 0A 19 19,-0.2 2,-0.5 20,-0.1 19,-0.2 -0.758 68.2-149.0-110.6 156.5 101.8 94.7 -51.5 5 5 A Q E -A 22 0A 101 17,-1.9 17,-1.5 -2,-0.3 2,-0.3 -0.874 25.4-136.0-123.9 92.0 99.4 96.3 -49.1 6 6 A K E -A 21 0A 106 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.311 19.1-172.7 -53.9 108.0 98.5 93.8 -46.4 7 7 A V E - 0 0 52 13,-2.0 2,-0.2 -2,-0.3 14,-0.2 0.784 64.0 -45.1 -73.1 -29.1 94.7 94.1 -45.9 8 8 A E E -A 20 0A 111 12,-1.6 12,-3.1 -3,-0.0 2,-0.4 -0.796 56.7 -89.6 165.4 152.7 94.9 91.8 -42.9 9 9 A K E -A 19 0A 121 10,-0.2 10,-0.3 -2,-0.2 3,-0.1 -0.666 33.9-172.4 -77.1 127.6 96.2 88.6 -41.5 10 10 A I E - 0 0 68 8,-2.7 2,-0.2 -2,-0.4 9,-0.2 0.077 53.4 -59.2-111.4 23.1 93.8 85.8 -42.4 11 11 A G E - 0 0 27 7,-0.4 7,-2.6 2,-0.0 2,-1.0 -0.587 53.5 -72.9 129.9 169.2 95.3 83.0 -40.3 12 12 A E E -A 17 0A 134 5,-0.2 5,-0.3 -2,-0.2 4,-0.1 -0.753 60.0-160.9-103.3 80.7 98.3 80.8 -39.5 13 13 A G E > -A 16 0A 32 -2,-1.0 3,-1.0 3,-0.7 -2,-0.0 0.279 34.4 -83.5 -51.7-176.5 98.1 78.6 -42.6 14 14 A T T 3 S+ 0 0 63 1,-0.2 3,-0.1 3,-0.0 -1,-0.1 0.907 128.1 27.5 -59.9 -46.8 99.7 75.1 -43.0 15 15 A Y T 3 S- 0 0 44 1,-0.2 21,-1.2 20,-0.0 2,-0.3 -0.022 132.0 -55.8-108.2 29.6 103.1 76.4 -44.0 16 16 A G E < S-A 13 0A 26 -3,-1.0 -3,-0.7 19,-0.2 -1,-0.2 -0.822 84.6 -22.0 132.4-172.3 103.1 79.8 -42.2 17 17 A V E -A 12 0A 31 17,-0.4 17,-2.3 -5,-0.3 2,-0.4 -0.451 51.9-157.1 -77.1 146.1 101.1 83.0 -41.9 18 18 A V E - B 0 33A 25 -7,-2.6 -8,-2.7 15,-0.2 -7,-0.4 -0.980 7.5-170.3-128.3 138.1 98.7 84.1 -44.6 19 19 A Y E -AB 9 32A 45 13,-2.8 13,-3.1 -2,-0.4 2,-0.5 -0.879 26.1-127.2-124.1 155.6 97.5 87.6 -45.4 20 20 A K E +AB 8 31A 45 -12,-3.1 -13,-2.0 -2,-0.3 -12,-1.6 -0.888 46.5 175.6 -96.5 132.3 94.9 89.1 -47.7 21 21 A A E -AB 6 30A 0 9,-2.9 9,-3.2 -2,-0.5 2,-0.5 -0.959 30.8-136.0-141.1 158.5 96.8 91.7 -49.6 22 22 A R E -AB 5 29A 85 -17,-1.5 -17,-1.9 -2,-0.3 2,-0.7 -0.969 25.6-124.3-117.0 129.8 96.3 94.2 -52.4 23 23 A N E > -A 4 0A 27 5,-3.1 4,-2.6 -2,-0.5 -19,-0.2 -0.619 21.7-145.7 -69.3 113.9 98.9 94.6 -55.1 24 24 A K T 4 S+ 0 0 133 -21,-2.4 -1,-0.2 -2,-0.7 -20,-0.1 0.789 93.1 37.6 -55.6 -29.4 99.6 98.3 -54.9 25 25 A L T 4 S+ 0 0 166 -22,-0.5 -1,-0.1 1,-0.1 -21,-0.1 0.960 126.4 30.1 -85.0 -66.2 100.2 98.6 -58.6 26 26 A T T 4 S- 0 0 93 1,-0.1 -2,-0.2 2,-0.1 3,-0.1 0.691 94.0-136.7 -67.4 -21.1 97.7 96.2 -60.3 27 27 A G < + 0 0 37 -4,-2.6 -3,-0.1 1,-0.3 -1,-0.1 0.486 50.9 150.1 76.4 0.3 95.2 96.7 -57.5 28 28 A E - 0 0 79 -5,-0.1 -5,-3.1 -6,-0.1 2,-0.5 -0.382 44.8-132.7 -69.2 146.0 94.5 93.0 -57.5 29 29 A V E +B 22 0A 56 -7,-0.2 46,-0.7 -3,-0.1 2,-0.3 -0.864 38.6 163.8 -99.2 128.2 93.4 91.4 -54.2 30 30 A V E -BC 21 74A 1 -9,-3.2 -9,-2.9 -2,-0.5 2,-0.5 -0.841 41.4-108.9-139.1 172.4 95.4 88.2 -53.4 31 31 A A E -BC 20 73A 14 42,-2.5 42,-2.8 -2,-0.3 2,-0.5 -0.942 32.3-161.1-106.7 129.7 96.3 85.8 -50.7 32 32 A L E -BC 19 72A 1 -13,-3.1 -13,-2.8 -2,-0.5 2,-0.6 -0.953 5.6-170.2-116.8 120.8 99.9 86.0 -49.6 33 33 A K E -BC 18 71A 9 38,-2.7 38,-2.7 -2,-0.5 2,-0.6 -0.945 9.2-155.3-113.7 119.9 101.5 83.1 -47.7 34 34 A K E - C 0 70A 75 -17,-2.3 -17,-0.4 -2,-0.6 2,-0.3 -0.850 19.1-142.2 -93.4 121.1 104.9 83.6 -46.2 35 35 A I E C 0 69A 13 34,-3.3 34,-0.7 -2,-0.6 -19,-0.2 -0.626 360.0 360.0 -86.9 141.8 106.6 80.2 -45.9 36 36 A R 0 0 259 -21,-1.2 -1,-0.1 -2,-0.3 -20,-0.1 0.782 360.0 360.0 -41.5 360.0 108.8 79.4 -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 45 A P > 0 0 131 0, 0.0 4,-1.7 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 123.2 116.2 74.8 -50.8 39 46 A S H > + 0 0 100 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.783 360.0 65.2 -64.6 -26.6 116.6 75.3 -54.5 40 47 A T H > S+ 0 0 100 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.938 103.5 44.8 -60.5 -47.6 114.9 72.0 -55.0 41 48 A A H > S+ 0 0 5 -3,-0.3 4,-3.2 1,-0.2 5,-0.3 0.905 108.4 57.4 -63.7 -44.2 111.7 73.4 -53.5 42 49 A I H X S+ 0 0 39 -4,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.919 110.0 43.9 -53.9 -47.5 111.9 76.6 -55.5 43 50 A R H X S+ 0 0 193 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.928 115.1 47.6 -66.4 -45.6 111.9 74.7 -58.7 44 51 A E H >X S+ 0 0 55 -4,-2.1 4,-1.1 2,-0.2 3,-0.6 0.968 114.0 47.1 -58.1 -54.7 109.1 72.3 -57.8 45 52 A I H >X S+ 0 0 0 -4,-3.2 3,-0.8 1,-0.3 4,-0.5 0.908 108.9 55.6 -52.8 -47.1 107.0 75.2 -56.5 46 53 A S H >< S+ 0 0 48 -4,-2.4 3,-1.1 -5,-0.3 4,-0.3 0.828 100.3 59.5 -56.5 -35.4 107.7 77.2 -59.7 47 54 A L H X< S+ 0 0 97 -4,-1.7 3,-1.9 -3,-0.6 -1,-0.3 0.855 94.7 64.7 -63.3 -34.5 106.4 74.3 -61.8 48 55 A L H X< S+ 0 0 23 -4,-1.1 3,-1.5 -3,-0.8 11,-0.3 0.704 82.9 75.2 -63.5 -19.6 103.0 74.6 -60.1 49 56 A K T << S+ 0 0 77 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.751 93.5 55.6 -63.9 -20.1 102.5 78.0 -61.5 50 57 A E T < S+ 0 0 165 -3,-1.9 2,-1.6 -4,-0.3 -1,-0.3 0.570 81.5 97.5 -87.0 -9.7 101.8 76.1 -64.8 51 58 A L < + 0 0 21 -3,-1.5 2,-0.5 -4,-0.2 8,-0.2 -0.552 53.5 166.9 -83.8 77.2 99.0 74.0 -63.2 52 59 A N + 0 0 118 -2,-1.6 5,-0.1 6,-0.1 -3,-0.0 -0.805 7.2 139.4 -99.2 129.5 95.9 76.0 -64.3 53 60 A H > - 0 0 31 3,-0.5 3,-2.1 -2,-0.5 54,-0.0 -0.959 58.6-112.4-161.2 145.3 92.4 74.6 -63.9 54 61 A P T 3 S+ 0 0 86 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.731 116.8 48.8 -55.9 -23.1 89.1 76.2 -62.9 55 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.5 48,-0.1 2,-0.4 0.116 97.2 80.0-107.3 22.2 89.0 74.0 -59.7 56 63 A I B < S-e 136 0B 10 -3,-2.1 -3,-0.5 79,-0.3 2,-0.2 -0.998 86.8-116.1-127.6 125.3 92.5 74.7 -58.6 57 64 A V - 0 0 9 79,-2.4 2,-0.2 -2,-0.4 81,-0.2 -0.409 41.6-114.3 -58.5 122.6 93.4 77.9 -56.7 58 65 A K - 0 0 103 -2,-0.2 16,-2.4 -4,-0.1 2,-0.9 -0.410 15.2-144.4 -69.1 132.0 95.8 79.7 -59.0 59 66 A L E -D 73 0A 13 -11,-0.3 14,-0.3 14,-0.2 3,-0.1 -0.857 21.6-179.3 -92.9 107.3 99.3 80.2 -57.8 60 67 A L E - 0 0 34 12,-2.3 2,-0.3 -2,-0.9 13,-0.2 0.865 58.1 -0.0 -77.6 -40.1 100.1 83.6 -59.2 61 68 A D E -D 72 0A 79 11,-1.6 11,-3.1 2,-0.0 2,-0.5 -0.999 45.4-152.2-155.0 152.5 103.7 84.0 -58.0 62 69 A V E -D 71 0A 25 -2,-0.3 2,-0.6 9,-0.2 9,-0.2 -0.986 26.0-165.5-123.3 112.5 106.5 82.4 -56.1 63 70 A I E +D 70 0A 37 7,-2.9 7,-2.5 -2,-0.5 2,-0.7 -0.904 16.0 178.7-111.9 118.5 108.7 85.1 -54.6 64 71 A H E +D 69 0A 102 -2,-0.6 2,-0.3 5,-0.2 5,-0.2 -0.893 31.1 139.6-114.2 93.4 112.1 84.2 -53.3 65 72 A T E > +D 68 0A 58 3,-1.4 3,-2.8 -2,-0.7 -2,-0.0 -0.925 62.2 13.1-134.5 160.2 113.6 87.6 -52.1 66 73 A E T 3 S- 0 0 166 -2,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.849 128.8 -70.0 38.1 40.0 115.6 88.7 -49.1 67 74 A N T 3 S+ 0 0 139 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.820 111.3 114.9 48.1 41.8 116.0 84.9 -48.7 68 75 A K E < - D 0 65A 96 -3,-2.8 -3,-1.4 2,-0.0 2,-0.5 -0.937 61.3-127.7-132.8 154.6 112.4 84.4 -47.7 69 76 A L E +CD 35 64A 20 -34,-0.7 -34,-3.3 -2,-0.3 2,-0.4 -0.922 24.8 176.9-113.6 124.0 109.6 82.5 -49.5 70 77 A Y E -CD 34 63A 24 -7,-2.5 -7,-2.9 -2,-0.5 2,-0.5 -0.966 13.7-157.1-123.3 138.0 106.2 84.0 -50.4 71 78 A L E -CD 33 62A 0 -38,-2.7 -38,-2.7 -2,-0.4 2,-0.6 -0.952 8.2-155.2-114.4 129.5 103.4 82.3 -52.4 72 79 A V E -CD 32 61A 3 -11,-3.1 -12,-2.3 -2,-0.5 -11,-1.6 -0.942 18.0-178.3-109.7 121.9 100.9 84.6 -54.1 73 80 A F E -CD 31 59A 20 -42,-2.8 -42,-2.5 -2,-0.6 -14,-0.2 -0.842 36.2 -99.0-119.2 153.2 97.5 83.0 -54.7 74 81 A E E -C 30 0A 50 -16,-2.4 2,-0.3 -2,-0.3 -44,-0.2 -0.407 53.4-115.1 -62.6 145.3 94.3 84.1 -56.4 75 82 A F - 0 0 41 -46,-0.7 2,-0.4 -18,-0.0 -1,-0.1 -0.710 32.8-178.5 -94.7 138.1 92.0 85.1 -53.5 76 83 A L - 0 0 17 -2,-0.3 53,-0.1 53,-0.1 52,-0.0 -0.990 25.5-135.1-129.5 140.5 88.7 83.4 -52.5 77 84 A H S S+ 0 0 110 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.640 75.8 22.2 -73.0 -18.6 86.5 84.7 -49.6 78 85 A Q E -F 128 0B 27 50,-1.1 50,-2.9 4,-0.0 2,-0.2 -0.995 60.5-137.7-151.8 154.5 85.6 81.5 -47.7 79 86 A D E > -F 127 0B 18 -2,-0.3 4,-2.1 48,-0.2 48,-0.2 -0.689 31.7-112.5-108.4 165.3 86.7 78.0 -47.1 80 87 A L H > S+ 0 0 0 46,-2.7 4,-2.8 43,-1.1 44,-0.2 0.797 113.1 62.2 -66.5 -28.5 84.5 74.8 -46.9 81 88 A K H > S+ 0 0 92 42,-0.7 4,-2.0 45,-0.3 -1,-0.2 0.949 108.9 41.4 -63.0 -46.0 85.2 74.4 -43.1 82 89 A K H > S+ 0 0 119 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.922 114.3 52.2 -66.5 -42.1 83.5 77.8 -42.4 83 90 A F H X S+ 0 0 7 -4,-2.1 4,-1.6 1,-0.2 -2,-0.2 0.898 109.1 50.1 -61.5 -40.9 80.7 77.1 -44.9 84 91 A M H < S+ 0 0 18 -4,-2.8 4,-0.4 2,-0.2 -1,-0.2 0.925 111.4 47.8 -64.9 -41.3 80.0 73.7 -43.2 85 92 A D H >< S+ 0 0 112 -4,-2.0 3,-1.1 1,-0.2 4,-0.2 0.920 112.4 50.0 -64.2 -42.3 79.9 75.3 -39.8 86 93 A A H 3< S+ 0 0 80 -4,-2.8 3,-0.3 1,-0.2 -1,-0.2 0.784 115.0 43.9 -65.3 -27.5 77.6 78.0 -41.1 87 94 A S T >X S+ 0 0 15 -4,-1.6 4,-3.7 -5,-0.2 3,-0.5 0.337 82.5 108.0 -98.3 4.6 75.4 75.4 -42.7 88 95 A A T <4 S+ 0 0 44 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.1 0.749 72.8 55.1 -54.5 -33.8 75.4 73.1 -39.6 89 96 A L T 34 S+ 0 0 167 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.892 128.5 14.0 -69.2 -41.1 71.8 73.8 -38.6 90 97 A T T <4 S- 0 0 115 -3,-0.5 -2,-0.2 1,-0.0 -1,-0.1 0.618 104.6-126.1-109.8 -19.4 70.2 72.8 -41.9 91 98 A G < - 0 0 9 -4,-3.7 -3,-0.1 -7,-0.2 92,-0.1 0.172 35.6 -69.0 84.6 151.4 73.0 71.0 -43.7 92 99 A I - 0 0 12 90,-0.5 5,-0.1 1,-0.1 -8,-0.0 -0.643 63.7-105.2 -74.4 128.6 74.4 71.8 -47.2 93 100 A P >> - 0 0 78 0, 0.0 4,-2.1 0, 0.0 3,-1.0 -0.251 26.3-117.9 -56.3 143.1 71.7 70.9 -49.7 94 101 A L H 3> S+ 0 0 67 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.858 112.1 57.4 -52.9 -41.0 72.4 67.6 -51.5 95 102 A P H 3> S+ 0 0 69 0, 0.0 4,-2.0 0, 0.0 181,-0.4 0.879 110.6 44.2 -59.4 -34.4 72.6 69.3 -55.0 96 103 A L H <> S+ 0 0 4 -3,-1.0 4,-2.6 2,-0.2 -2,-0.2 0.839 110.7 53.3 -77.1 -35.9 75.3 71.6 -53.7 97 104 A I H X S+ 0 0 6 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.944 112.6 46.4 -61.0 -45.9 77.2 68.8 -52.0 98 105 A K H X S+ 0 0 12 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.905 111.2 50.3 -64.2 -43.8 77.1 66.9 -55.3 99 106 A S H X S+ 0 0 4 -4,-2.0 4,-2.8 -5,-0.2 -1,-0.2 0.948 113.2 46.6 -59.0 -47.7 78.2 69.9 -57.3 100 107 A Y H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.917 113.2 48.0 -61.6 -45.6 81.1 70.5 -54.9 101 108 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.942 112.4 49.8 -62.0 -45.0 82.2 66.8 -54.9 102 109 A F H X S+ 0 0 53 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.924 112.5 46.6 -59.7 -45.5 82.0 66.7 -58.8 103 110 A Q H X S+ 0 0 11 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.904 111.4 51.4 -65.2 -40.3 84.1 69.9 -59.1 104 111 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.888 109.0 50.9 -64.0 -38.3 86.7 68.7 -56.6 105 112 A L H X S+ 0 0 0 -4,-2.3 4,-3.2 2,-0.2 -1,-0.2 0.889 108.0 52.6 -66.6 -37.6 87.0 65.4 -58.5 106 113 A Q H X S+ 0 0 64 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.931 110.8 48.2 -62.0 -42.9 87.5 67.3 -61.7 107 114 A G H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.916 113.6 46.2 -62.1 -45.9 90.3 69.2 -60.0 108 115 A L H X S+ 0 0 0 -4,-2.7 4,-3.3 2,-0.2 5,-0.3 0.935 109.5 54.4 -63.0 -44.7 91.9 66.0 -58.7 109 116 A A H X S+ 0 0 25 -4,-3.2 4,-1.9 1,-0.2 -1,-0.2 0.913 110.9 47.5 -56.4 -41.7 91.6 64.3 -62.1 110 117 A F H X S+ 0 0 46 -4,-2.1 4,-0.9 -5,-0.2 -1,-0.2 0.962 114.7 43.4 -63.5 -53.1 93.5 67.2 -63.6 111 118 A C H ><>S+ 0 0 0 -4,-2.5 5,-2.5 1,-0.2 3,-0.9 0.926 115.1 49.5 -60.0 -46.4 96.3 67.3 -61.0 112 119 A H H ><5S+ 0 0 30 -4,-3.3 3,-1.6 1,-0.3 -1,-0.2 0.838 105.0 57.4 -63.2 -33.7 96.6 63.6 -61.0 113 120 A S H 3<5S+ 0 0 79 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.731 109.4 47.7 -68.4 -20.1 96.8 63.5 -64.8 114 121 A H T <<5S- 0 0 86 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.187 121.4-110.9-103.1 13.8 99.8 65.9 -64.4 115 122 A R T < 5S+ 0 0 197 -3,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.815 73.9 135.7 60.6 36.5 101.4 63.7 -61.7 116 123 A V < - 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