==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 15-NOV-11 3UNJ . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.-Y.ZHU,M.P.MARTIN,R.ALAM,E.SCHONBRUNN . 294 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14964.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 60.9 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 . 41 13.9 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 . 1 0.3 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 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 70 23.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 0 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 . 1 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 0 144 0, 0.0 3,-0.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -70.1 93.1 65.6 74.0 2 2 A E T 3 + 0 0 139 1,-0.2 0, 0.0 3,-0.1 0, 0.0 0.450 360.0 78.1 -83.2 -2.5 92.7 65.7 77.8 3 3 A N T 3 S+ 0 0 88 21,-0.1 21,-2.3 20,-0.1 22,-0.4 0.368 98.3 43.4 -89.6 5.4 91.2 69.1 77.3 4 4 A F E < S-A 23 0A 32 -3,-0.8 2,-0.3 19,-0.2 19,-0.2 -0.799 71.4-138.1-126.9 177.6 88.0 67.5 76.1 5 5 A Q E -A 22 0A 95 17,-0.9 17,-1.6 -2,-0.3 -3,-0.1 -0.919 28.6-124.9-135.5 116.9 85.7 64.7 77.2 6 6 A K E +A 21 0A 109 -2,-0.3 15,-0.2 15,-0.2 3,-0.1 -0.344 28.4 179.0 -57.0 131.7 84.4 62.5 74.4 7 7 A V E - 0 0 57 13,-2.8 2,-0.3 1,-0.5 14,-0.2 0.834 62.5 -24.2 -96.4 -62.4 80.6 62.4 74.5 8 8 A E E -A 20 0A 129 12,-1.0 12,-2.0 0, 0.0 2,-0.5 -0.919 60.7-106.1-137.3 167.2 79.8 60.2 71.5 9 9 A K E -A 19 0A 123 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.889 28.7-167.1 -86.1 128.7 81.3 59.2 68.2 10 10 A I E - 0 0 77 8,-2.9 2,-0.3 -2,-0.5 9,-0.2 0.765 52.9 -63.7 -83.8 -34.8 79.3 61.1 65.5 11 11 A G E -A 18 0A 25 7,-1.7 7,-3.2 2,-0.0 2,-0.4 -0.979 40.8 -96.2 169.3 179.7 80.6 59.2 62.5 12 12 A E E +A 17 0A 95 -2,-0.3 5,-0.2 5,-0.2 2,-0.0 -0.991 40.8 178.2-131.6 123.9 83.4 58.2 60.2 13 13 A G - 0 0 19 3,-3.2 143,-0.2 -2,-0.4 142,-0.1 -0.001 45.3 -80.4-105.3-154.5 84.1 60.1 57.0 14 14 A T S S+ 0 0 5 141,-0.1 145,-0.1 1,-0.1 3,-0.1 0.889 126.3 30.1 -78.3 -45.5 86.5 60.1 54.1 15 15 A Y S S- 0 0 26 1,-0.2 2,-0.3 141,-0.1 -1,-0.1 0.519 127.5 -41.0 -98.2 -0.9 89.3 62.0 55.9 16 16 A G - 0 0 1 19,-0.1 -3,-3.2 2,-0.0 2,-0.3 -0.982 66.0 -60.6 165.7-177.7 88.7 60.9 59.5 17 17 A V E -AB 12 34A 5 17,-1.9 17,-3.0 -2,-0.3 2,-0.4 -0.727 41.5-144.8 -97.1 143.7 86.5 60.1 62.6 18 18 A V E -AB 11 33A 32 -7,-3.2 -8,-2.9 -2,-0.3 -7,-1.7 -0.926 16.0-174.3-115.8 133.1 84.1 62.7 64.1 19 19 A Y E -AB 9 32A 30 13,-2.5 13,-3.2 -2,-0.4 2,-0.5 -0.920 29.0-127.7-121.4 145.4 83.2 63.0 67.8 20 20 A K E -AB 8 31A 55 -12,-2.0 -13,-2.8 -2,-0.3 -12,-1.0 -0.834 44.6-177.8 -79.8 126.7 80.8 65.1 69.8 21 21 A A E -AB 6 30A 0 9,-2.5 9,-3.1 -2,-0.5 2,-0.6 -0.990 25.7-145.4-138.2 139.6 83.2 66.6 72.4 22 22 A R E -AB 5 29A 97 -17,-1.6 -17,-0.9 -2,-0.4 7,-0.2 -0.914 27.0-122.1-106.9 119.3 82.7 68.9 75.4 23 23 A N E > -A 4 0A 36 5,-3.3 4,-1.5 -2,-0.6 -19,-0.2 -0.409 18.3-140.3 -56.3 124.4 85.5 71.4 76.2 24 24 A K T 4 S+ 0 0 119 -21,-2.3 -1,-0.2 -2,-0.2 -20,-0.1 0.861 93.7 35.8 -59.3 -37.8 86.7 70.6 79.7 25 25 A L T 4 S+ 0 0 156 -22,-0.4 -1,-0.1 1,-0.1 -21,-0.0 0.987 125.1 28.9 -79.6 -71.2 87.1 74.3 80.6 26 26 A T T 4 S- 0 0 88 1,-0.1 -2,-0.1 2,-0.1 -1,-0.1 0.529 93.4-125.3 -75.2 -8.3 84.4 76.4 78.9 27 27 A G < + 0 0 40 -4,-1.5 -1,-0.1 1,-0.3 -3,-0.1 0.311 56.9 155.5 78.4 -10.1 81.7 73.7 78.8 28 28 A E - 0 0 91 -6,-0.1 -5,-3.3 1,-0.1 2,-0.5 -0.182 37.7-141.9 -53.1 134.3 81.5 74.4 75.0 29 29 A V E +B 22 0A 51 -7,-0.2 50,-0.7 -3,-0.1 2,-0.3 -0.912 30.5 169.0-100.8 128.4 80.2 71.5 73.0 30 30 A V E -BC 21 78A 2 -9,-3.1 -9,-2.5 -2,-0.5 2,-0.5 -0.823 39.5-114.1-131.1 166.4 81.9 71.1 69.6 31 31 A A E -BC 20 77A 13 46,-2.7 46,-3.1 -2,-0.3 2,-0.5 -0.937 35.6-161.0 -99.7 130.8 82.2 68.6 66.7 32 32 A L E -BC 19 76A 5 -13,-3.2 -13,-2.5 -2,-0.5 2,-0.5 -0.941 6.4-160.4-121.8 115.6 85.8 67.3 66.6 33 33 A K E -BC 18 75A 8 42,-2.9 42,-2.3 -2,-0.5 2,-0.5 -0.845 8.7-160.7 -98.6 124.3 87.3 65.6 63.5 34 34 A K E -BC 17 74A 33 -17,-3.0 -17,-1.9 -2,-0.5 2,-0.5 -0.890 8.4-175.7-108.5 121.1 90.4 63.4 64.1 35 35 A I E C 0 73A 17 38,-2.1 38,-2.2 -2,-0.5 -19,-0.1 -0.965 360.0 360.0-115.5 124.2 92.7 62.4 61.3 36 36 A R 0 0 123 -2,-0.5 36,-0.2 36,-0.2 35,-0.1 -0.589 360.0 360.0 -79.5 360.0 95.6 60.0 62.0 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 0 119 0, 0.0 3,-0.1 0, 0.0 34,-0.0 0.000 360.0 360.0 360.0 127.8 101.3 58.4 59.0 39 42 A E - 0 0 184 1,-0.5 2,-0.3 0, 0.0 32,-0.1 0.479 360.0 -87.1 -69.9 -2.5 104.8 59.9 58.5 40 43 A G S S- 0 0 12 31,-0.2 -1,-0.5 30,-0.1 3,-0.0 -0.794 77.0 -42.3 100.7-161.4 103.6 62.8 60.4 41 44 A V - 0 0 29 -2,-0.3 2,-0.5 -3,-0.1 3,-0.0 -0.675 36.6-117.9-113.0 151.3 101.9 65.4 58.3 42 45 A P - 0 0 60 0, 0.0 4,-0.4 0, 0.0 3,-0.2 -0.786 33.3-160.4 -67.1 127.8 102.1 67.3 55.0 43 46 A S S > S+ 0 0 56 -2,-0.5 4,-0.8 1,-0.2 3,-0.1 0.578 76.6 77.8 -93.8 -10.0 102.5 70.8 56.5 44 47 A T H >> S+ 0 0 90 1,-0.2 4,-1.1 2,-0.2 3,-0.5 0.873 90.3 56.3 -65.1 -38.4 101.4 72.6 53.4 45 48 A A H 3> S+ 0 0 0 1,-0.2 4,-4.2 -3,-0.2 5,-0.4 0.882 92.5 68.6 -61.2 -42.4 97.8 71.8 54.2 46 49 A I H 3> S+ 0 0 38 -4,-0.4 4,-2.3 1,-0.3 -1,-0.2 0.849 100.3 49.1 -49.7 -40.7 97.8 73.4 57.6 47 50 A R H < S+ 0 0 3 -4,-4.2 3,-1.3 1,-0.2 4,-0.3 0.944 111.5 50.9 -67.0 -46.7 93.1 74.3 56.0 50 53 A S H >< S+ 0 0 31 -4,-2.3 3,-1.9 -5,-0.4 4,-0.2 0.807 99.6 65.5 -54.4 -33.7 93.7 77.1 58.5 51 54 A L H >< S+ 0 0 103 -4,-1.0 3,-1.8 1,-0.3 -1,-0.3 0.819 89.6 66.1 -61.0 -30.6 92.6 79.5 55.8 52 55 A L G X< S+ 0 0 26 -3,-1.3 3,-1.7 -4,-0.7 11,-0.3 0.622 80.2 78.2 -66.8 -14.6 89.2 77.9 56.0 53 56 A K G < S+ 0 0 76 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.715 89.9 58.6 -64.7 -18.5 88.8 79.3 59.5 54 57 A E G < S+ 0 0 163 -3,-1.8 2,-0.7 -4,-0.2 -1,-0.3 0.339 74.9 110.7 -95.2 4.7 88.1 82.5 57.6 55 58 A L < + 0 0 20 -3,-1.7 2,-0.5 8,-0.1 8,-0.3 -0.730 46.9 177.3 -75.8 110.7 85.1 81.1 55.7 56 59 A N + 0 0 119 -2,-0.7 5,-0.1 6,-0.1 -2,-0.0 -0.958 17.9 121.9-128.1 116.5 82.3 83.0 57.3 57 60 A H > - 0 0 40 -2,-0.5 3,-1.9 3,-0.4 54,-0.0 -0.924 63.4-113.8-174.6 141.0 78.7 82.5 56.1 58 61 A P T 3 S+ 0 0 91 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.673 114.9 50.2 -58.5 -26.6 75.3 81.4 57.6 59 62 A N T 3 S+ 0 0 7 80,-0.1 81,-2.8 48,-0.1 2,-0.4 0.115 97.0 81.3 -98.2 12.3 75.2 78.2 55.5 60 63 A I B < S-e 140 0B 10 -3,-1.9 -3,-0.4 79,-0.3 2,-0.2 -0.991 83.6-120.3-122.2 124.5 78.7 77.0 56.3 61 64 A V - 0 0 8 79,-2.3 81,-0.2 -2,-0.4 2,-0.1 -0.480 40.8-110.2 -62.0 126.6 79.5 75.2 59.5 62 65 A K - 0 0 78 -2,-0.2 16,-2.0 1,-0.1 2,-0.8 -0.347 19.2-145.2 -67.3 131.2 82.1 77.3 61.4 63 66 A L E -D 77 0A 12 -11,-0.3 14,-0.3 -8,-0.3 3,-0.1 -0.898 20.3-178.9 -95.9 109.6 85.6 75.8 61.6 64 67 A L E - 0 0 50 12,-2.8 2,-0.3 -2,-0.8 13,-0.2 0.888 55.8 -3.2 -81.7 -42.9 86.8 77.0 65.0 65 68 A D E -D 76 0A 79 11,-1.4 11,-2.5 2,-0.0 2,-0.4 -0.990 46.0-150.9-152.6 159.7 90.3 75.6 65.2 66 69 A V E -D 75 0A 19 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.982 23.4-179.2-134.7 118.7 93.0 73.6 63.4 67 70 A I E -D 74 0A 72 7,-2.4 7,-3.2 -2,-0.4 2,-0.7 -0.971 14.2-167.7-131.3 121.9 95.5 71.7 65.6 68 71 A H E +D 73 0A 75 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.913 29.7 142.9-107.7 110.5 98.4 69.5 64.5 69 72 A T E > -D 72 0A 56 3,-1.6 3,-0.8 -2,-0.7 -2,-0.1 -0.989 58.2 -2.4-149.8 141.0 99.9 67.5 67.4 70 73 A E T 3 S- 0 0 121 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.890 126.2 -49.5 52.4 53.5 101.5 64.1 67.9 71 74 A N T 3 S+ 0 0 99 1,-0.2 2,-0.3 -35,-0.1 -1,-0.2 0.788 120.0 107.0 59.5 26.4 100.9 62.6 64.4 72 75 A K E < - D 0 69A 54 -3,-0.8 -3,-1.6 -36,-0.2 2,-0.5 -0.968 56.3-154.9-131.9 148.8 97.3 63.8 64.5 73 76 A L E -CD 35 68A 7 -38,-2.2 -38,-2.1 -2,-0.3 2,-0.4 -0.986 16.7-164.8-123.3 120.8 95.4 66.6 62.8 74 77 A Y E -CD 34 67A 34 -7,-3.2 -7,-2.4 -2,-0.5 2,-0.5 -0.888 8.7-164.0-109.0 134.9 92.3 67.9 64.6 75 78 A L E -CD 33 66A 4 -42,-2.3 -42,-2.9 -2,-0.4 2,-0.6 -0.967 8.8-156.8-114.1 124.2 89.5 70.1 63.2 76 79 A V E -CD 32 65A 10 -11,-2.5 -12,-2.8 -2,-0.5 -11,-1.4 -0.887 16.5-179.8-104.8 116.5 87.2 71.7 65.7 77 80 A F E -CD 31 63A 18 -46,-3.1 -46,-2.7 -2,-0.6 -14,-0.2 -0.791 35.4-100.3-110.7 150.6 83.8 72.7 64.3 78 81 A E E -C 30 0A 59 -16,-2.0 2,-0.5 -2,-0.3 -48,-0.2 -0.404 50.5-108.1 -60.5 151.6 80.8 74.4 65.9 79 82 A F - 0 0 61 -50,-0.7 2,-0.2 -18,-0.0 -1,-0.1 -0.727 33.3-168.2 -93.5 126.4 78.2 71.8 66.9 80 83 A L - 0 0 17 -2,-0.5 53,-0.2 53,-0.1 3,-0.1 -0.628 31.0-110.8-103.8 174.3 75.0 71.4 65.0 81 84 A H S S- 0 0 76 51,-0.9 2,-0.3 -2,-0.2 52,-0.2 0.758 82.0 -19.9 -84.4 -23.2 72.0 69.3 66.1 82 85 A Q E -F 132 0B 21 50,-1.2 50,-2.5 211,-0.0 2,-0.2 -0.962 62.9-111.2-173.2 159.0 71.9 66.5 63.5 83 86 A D E > -F 131 0B 26 -2,-0.3 4,-2.1 48,-0.2 48,-0.2 -0.663 30.3-113.1-102.5 169.6 73.1 65.6 60.1 84 87 A L H > S+ 0 0 0 46,-2.4 4,-2.8 43,-1.0 5,-0.2 0.819 112.8 60.9 -73.0 -28.3 71.0 65.1 57.0 85 88 A K H > S+ 0 0 68 42,-0.8 4,-2.3 45,-0.3 -1,-0.2 0.956 108.7 42.1 -62.8 -49.5 71.8 61.4 56.7 86 89 A K H > S+ 0 0 130 1,-0.2 4,-3.0 2,-0.2 -2,-0.2 0.925 114.9 51.4 -60.4 -44.3 70.2 60.7 60.1 87 90 A F H X S+ 0 0 8 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.908 110.1 49.2 -61.2 -40.7 67.3 63.1 59.4 88 91 A M H < S+ 0 0 16 -4,-2.8 -1,-0.2 2,-0.2 3,-0.2 0.934 112.0 47.7 -66.4 -43.7 66.6 61.4 56.0 89 92 A D H >< S+ 0 0 90 -4,-2.3 3,-1.6 1,-0.2 4,-0.2 0.931 111.8 50.6 -59.8 -45.9 66.6 58.0 57.7 90 93 A A H 3< S+ 0 0 72 -4,-3.0 3,-0.3 1,-0.3 -1,-0.2 0.779 113.9 46.4 -61.2 -26.9 64.3 59.3 60.4 91 94 A S T 3X S+ 0 0 14 -4,-1.5 4,-3.2 -3,-0.2 -1,-0.3 0.292 79.3 111.0 -96.5 5.7 62.1 60.6 57.6 92 95 A A T <4 S+ 0 0 49 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.1 0.801 80.8 39.8 -57.4 -35.8 62.1 57.4 55.6 93 96 A L T 4 S+ 0 0 167 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.886 128.9 27.4 -81.0 -43.0 58.4 56.5 56.2 94 97 A T T 4 S- 0 0 119 -4,-0.2 -2,-0.2 1,-0.0 -1,-0.1 0.801 101.8-131.2 -85.4 -38.8 56.8 59.9 56.0 95 98 A G < - 0 0 14 -4,-3.2 -3,-0.1 -7,-0.2 99,-0.1 0.169 28.6 -77.0 93.5 146.1 59.2 61.8 53.7 96 99 A I - 0 0 12 97,-0.5 5,-0.1 1,-0.1 -8,-0.0 -0.649 60.8-103.6 -72.4 129.2 60.7 65.3 54.1 97 100 A P >> - 0 0 80 0, 0.0 4,-2.1 0, 0.0 3,-1.1 -0.262 27.8-121.1 -56.7 138.0 58.0 67.8 53.3 98 101 A L H 3> S+ 0 0 74 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.875 110.3 54.3 -50.9 -43.7 58.5 69.4 49.9 99 102 A P H 3> S+ 0 0 65 0, 0.0 4,-2.2 0, 0.0 188,-0.4 0.862 109.6 49.5 -63.4 -28.5 58.8 73.0 51.1 100 103 A L H <> S+ 0 0 5 -3,-1.1 4,-2.8 2,-0.2 5,-0.2 0.919 108.9 50.6 -73.8 -45.0 61.5 71.9 53.6 101 104 A I H X S+ 0 0 7 -4,-2.1 4,-2.7 2,-0.2 5,-0.2 0.930 112.5 49.0 -50.6 -48.5 63.5 70.1 50.8 102 105 A K H X S+ 0 0 14 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.911 110.7 49.2 -63.5 -42.1 63.2 73.3 48.7 103 106 A S H X S+ 0 0 4 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.2 0.940 112.7 47.5 -60.9 -47.7 64.4 75.4 51.6 104 107 A Y H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.927 112.2 49.2 -59.9 -47.0 67.4 73.1 52.3 105 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.941 111.4 49.8 -60.1 -45.4 68.4 73.0 48.6 106 109 A F H X S+ 0 0 52 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.930 113.0 46.5 -56.8 -47.3 68.1 76.8 48.3 107 110 A Q H X S+ 0 0 15 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.916 110.1 52.6 -65.5 -41.0 70.3 77.3 51.4 108 111 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.897 109.7 49.9 -63.9 -39.6 72.9 74.7 50.3 109 112 A L H X S+ 0 0 0 -4,-2.5 4,-3.1 -5,-0.2 -1,-0.2 0.877 107.3 54.5 -64.5 -33.6 73.1 76.6 46.9 110 113 A Q H X S+ 0 0 78 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.925 110.3 46.1 -66.6 -42.7 73.6 79.9 48.8 111 114 A G H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.905 114.5 48.0 -66.4 -43.0 76.5 78.4 50.7 112 115 A L H X S+ 0 0 0 -4,-2.4 4,-3.3 2,-0.2 5,-0.3 0.923 107.5 54.1 -62.1 -44.8 78.0 76.9 47.6 113 116 A A H X S+ 0 0 25 -4,-3.1 4,-1.5 1,-0.2 -1,-0.2 0.898 111.6 47.8 -60.2 -35.7 77.7 80.2 45.6 114 117 A F H X S+ 0 0 51 -4,-1.7 4,-1.1 -5,-0.2 -2,-0.2 0.965 114.4 43.5 -66.1 -54.4 79.6 81.9 48.4 115 118 A C H ><>S+ 0 0 0 -4,-2.4 5,-2.5 1,-0.2 3,-0.9 0.947 114.8 50.3 -55.7 -50.4 82.4 79.3 48.6 116 119 A H H ><5S+ 0 0 17 -4,-3.3 3,-1.5 1,-0.3 -1,-0.2 0.822 104.9 56.2 -60.9 -31.7 82.7 79.1 44.8 117 120 A S H 3<5S+ 0 0 72 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.776 109.6 48.2 -73.0 -24.5 82.9 82.9 44.4 118 121 A H T <<5S- 0 0 108 -4,-1.1 -1,-0.3 -3,-0.9 -2,-0.2 0.173 122.0-110.1 -94.4 8.5 85.9 82.7 46.8 119 122 A R T < 5S+ 0 0 190 -3,-1.5 2,-0.5 1,-0.2 -3,-0.2 0.795 73.0 138.2 66.5 31.6 87.4 79.8 44.8 120 123 A V < - 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