==== 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 20-APR-11 3RM6 . COMPND 2 MOLECULE: CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.BETZI,R.ALAM,H.HAN,A.BECKER,E.SCHONBRUNN . 293 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15323.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 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 . 35 11.9 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 26.3 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 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 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 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 0 108 0, 0.0 3,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-167.2 108.3 58.5 -86.9 2 2 A E + 0 0 160 1,-0.2 22,-0.1 3,-0.1 0, 0.0 0.485 360.0 72.5 -91.1 -5.2 107.0 61.9 -88.0 3 3 A N S S+ 0 0 67 21,-0.1 21,-2.8 20,-0.1 22,-0.4 0.767 96.3 60.8 -77.7 -26.3 105.1 60.4 -91.0 4 4 A F E -A 23 0A 28 -3,-0.2 2,-0.5 19,-0.2 19,-0.2 -0.770 66.3-155.0-107.3 149.5 102.6 59.0 -88.6 5 5 A Q E -A 22 0A 90 17,-2.2 17,-2.6 -2,-0.3 2,-0.2 -0.979 25.3-128.5-120.9 113.6 100.2 60.7 -86.2 6 6 A K E +A 21 0A 141 -2,-0.5 15,-0.3 15,-0.2 3,-0.1 -0.447 28.3 176.6 -64.4 126.9 99.1 58.5 -83.3 7 7 A V E - 0 0 65 13,-3.2 2,-0.3 1,-0.4 14,-0.2 0.850 63.1 -30.3 -95.3 -49.3 95.3 58.5 -83.0 8 8 A E E -A 20 0A 130 12,-1.6 12,-3.2 0, 0.0 2,-0.6 -0.973 60.0-101.4-162.1 164.8 95.0 56.0 -80.1 9 9 A K E -A 19 0A 127 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.876 26.9-168.9 -97.3 118.3 96.6 52.9 -78.6 10 10 A I E - 0 0 94 8,-1.8 2,-0.3 -2,-0.6 9,-0.2 0.911 49.7 -89.2 -73.4 -43.8 94.7 49.8 -79.7 11 11 A G E -A 18 0A 24 7,-1.6 7,-2.3 2,-0.0 2,-0.5 -0.989 47.1 -52.8 167.5-157.9 96.4 47.5 -77.2 12 12 A E E -A 17 0A 76 -2,-0.3 5,-0.2 5,-0.2 145,-0.1 -0.700 56.7-165.1-118.0 76.5 99.2 45.1 -76.5 13 13 A G 0 0 21 3,-0.7 143,-0.3 -2,-0.5 5,-0.0 0.196 360.0 360.0 -51.8 177.3 99.3 42.6 -79.4 14 14 A T 0 0 33 141,-0.1 -1,-0.1 142,-0.1 3,-0.1 0.873 360.0 360.0 -66.9 360.0 101.1 39.3 -79.3 15 ! 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 16 16 A G 0 0 13 0, 0.0 -3,-0.7 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 172.8 104.2 44.3 -79.4 17 17 A V E -A 12 0A 17 17,-0.4 17,-3.0 -5,-0.2 2,-0.4 -0.517 360.0-153.9 -77.8 143.2 102.2 47.5 -78.9 18 18 A V E -AB 11 33A 22 -7,-2.3 -8,-1.8 15,-0.2 -7,-1.6 -0.973 11.5-174.9-124.0 132.6 99.6 48.5 -81.5 19 19 A Y E -AB 9 32A 30 13,-2.8 13,-3.1 -2,-0.4 2,-0.5 -0.892 27.8-129.6-123.6 151.4 98.4 52.0 -82.4 20 20 A K E +AB 8 31A 43 -12,-3.2 -13,-3.2 -2,-0.3 -12,-1.6 -0.872 46.9 173.6 -92.1 131.5 95.7 53.4 -84.6 21 21 A A E -AB 6 30A 0 9,-2.8 9,-2.9 -2,-0.5 2,-0.5 -0.959 31.2-131.1-141.6 160.1 97.6 56.0 -86.6 22 22 A R E -AB 5 29A 100 -17,-2.6 -17,-2.2 -2,-0.3 2,-0.7 -0.942 18.3-134.3-115.0 134.1 97.2 58.5 -89.5 23 23 A N E > -A 4 0A 21 5,-3.0 4,-2.4 -2,-0.5 -19,-0.2 -0.760 13.6-153.7 -82.6 117.1 99.6 58.8 -92.3 24 24 A K T 4 S+ 0 0 107 -21,-2.8 -1,-0.2 -2,-0.7 -20,-0.1 0.895 89.9 49.0 -60.2 -41.0 100.2 62.5 -92.7 25 25 A L T 4 S+ 0 0 144 -22,-0.4 -1,-0.2 1,-0.2 -21,-0.1 0.984 127.7 20.2 -62.9 -62.9 101.1 62.2 -96.4 26 26 A T T 4 S- 0 0 93 2,-0.1 -2,-0.2 1,-0.0 -1,-0.2 0.756 94.0-135.2 -80.2 -26.7 98.2 60.0 -97.7 27 27 A G < + 0 0 30 -4,-2.4 -3,-0.1 1,-0.3 2,-0.1 0.503 53.4 148.1 82.6 3.4 95.9 60.8 -94.8 28 28 A E - 0 0 79 -5,-0.1 -5,-3.0 -6,-0.1 2,-0.5 -0.417 46.9-130.8 -74.3 147.9 95.1 57.1 -94.5 29 29 A V E +B 22 0A 47 -7,-0.2 50,-0.7 -2,-0.1 2,-0.3 -0.855 38.2 165.9 -98.9 131.7 94.2 55.6 -91.1 30 30 A V E -BC 21 78A 0 -9,-2.9 -9,-2.8 -2,-0.5 2,-0.5 -0.847 40.4-108.1-139.1 171.8 96.2 52.4 -90.4 31 31 A A E -BC 20 77A 15 46,-2.4 46,-3.0 -2,-0.3 2,-0.6 -0.935 32.8-160.1-105.4 127.8 97.1 50.0 -87.6 32 32 A L E -BC 19 76A 15 -13,-3.1 -13,-2.8 -2,-0.5 2,-0.5 -0.941 4.1-165.9-113.3 119.3 100.8 50.3 -86.6 33 33 A K E -BC 18 75A 8 42,-2.8 42,-2.4 -2,-0.6 2,-0.6 -0.914 7.5-152.6-109.2 128.0 102.3 47.5 -84.7 34 34 A K E - C 0 74A 35 -17,-3.0 2,-0.6 -2,-0.5 -17,-0.4 -0.864 8.1-157.8 -97.9 123.9 105.7 47.9 -83.0 35 35 A I 0 0 10 38,-2.8 -2,-0.0 -2,-0.6 0, 0.0 -0.902 360.0 360.0-104.9 114.4 107.7 44.7 -82.7 36 36 A R 0 0 152 -2,-0.6 36,-0.1 2,-0.0 37,-0.0 -0.540 360.0 360.0 -81.4 360.0 110.3 44.8 -79.9 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 41 A T 0 0 98 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 114.7 115.8 41.4 -79.2 39 42 A E - 0 0 207 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.024 360.0 -14.1-148.5 33.1 119.4 42.1 -79.9 40 43 A G S S- 0 0 54 31,-0.1 31,-0.0 2,-0.1 0, 0.0 0.270 92.0-105.7 151.3 -11.3 119.6 43.1 -83.6 41 44 A V - 0 0 18 30,-0.1 5,-0.1 31,-0.1 32,-0.1 0.938 47.2 -94.9 58.5 97.6 116.3 42.1 -85.2 42 45 A P > - 0 0 86 0, 0.0 4,-1.2 0, 0.0 -2,-0.1 0.017 23.1-150.9 -41.1 136.8 116.8 39.0 -87.4 43 46 A S H > S+ 0 0 57 2,-0.2 4,-0.8 1,-0.2 5,-0.1 0.603 95.6 63.2 -87.5 -14.0 117.4 39.7 -91.1 44 47 A T H > S+ 0 0 94 2,-0.2 4,-1.5 1,-0.1 -1,-0.2 0.780 103.5 49.4 -78.6 -27.9 115.8 36.3 -92.0 45 48 A A H > S+ 0 0 25 2,-0.2 4,-3.5 1,-0.2 5,-0.3 0.937 104.4 55.2 -75.5 -50.0 112.5 37.5 -90.5 46 49 A I H X S+ 0 0 32 -4,-1.2 4,-2.0 1,-0.2 -1,-0.2 0.806 110.2 48.9 -54.4 -30.6 112.4 40.9 -92.3 47 50 A R H X S+ 0 0 158 -4,-0.8 4,-1.2 2,-0.2 -1,-0.2 0.933 112.6 45.8 -74.7 -46.8 112.8 39.0 -95.6 48 51 A E H X S+ 0 0 117 -4,-1.5 4,-0.9 1,-0.2 3,-0.5 0.914 115.4 47.7 -60.5 -44.4 110.0 36.5 -94.7 49 52 A I H >X S+ 0 0 12 -4,-3.5 3,-1.1 1,-0.2 4,-0.6 0.934 104.8 59.3 -62.4 -47.0 107.8 39.4 -93.6 50 53 A S H >< S+ 0 0 48 -4,-2.0 3,-0.6 -5,-0.3 -1,-0.2 0.782 100.3 58.4 -53.1 -29.3 108.5 41.4 -96.7 51 54 A L H >< S+ 0 0 116 -4,-1.2 3,-1.9 -3,-0.5 -1,-0.3 0.859 94.8 62.7 -70.0 -35.8 107.1 38.5 -98.7 52 55 A L H X< S+ 0 0 36 -3,-1.1 3,-1.3 -4,-0.9 11,-0.4 0.680 84.7 77.3 -63.8 -17.2 103.7 38.7 -97.0 53 56 A K T << S+ 0 0 46 -3,-0.6 -1,-0.3 -4,-0.6 -2,-0.2 0.755 94.4 50.4 -64.7 -22.2 103.3 42.2 -98.4 54 57 A E T < S+ 0 0 133 -3,-1.9 2,-1.6 -4,-0.2 -1,-0.3 0.484 81.6 100.8 -94.4 -3.3 102.4 40.5 -101.7 55 58 A L < + 0 0 19 -3,-1.3 2,-0.5 -4,-0.2 8,-0.2 -0.576 53.9 170.1 -84.5 79.2 99.8 38.2 -100.2 56 59 A N + 0 0 84 -2,-1.6 5,-0.1 6,-0.1 -3,-0.0 -0.816 8.2 139.9-102.8 128.2 96.6 40.1 -101.2 57 60 A H > - 0 0 41 -2,-0.5 3,-2.0 3,-0.4 54,-0.0 -0.976 57.4-111.8-158.4 146.8 93.1 38.8 -100.9 58 61 A P T 3 S+ 0 0 89 0, 0.0 4,-0.1 0, 0.0 53,-0.1 0.736 117.3 47.0 -55.8 -24.4 89.7 40.3 -99.8 59 62 A N T 3 S+ 0 0 8 80,-0.1 81,-2.7 48,-0.1 2,-0.4 0.087 98.8 80.2-108.0 23.5 89.6 38.2 -96.7 60 63 A I B < S-e 140 0B 8 -3,-2.0 -3,-0.4 79,-0.3 2,-0.3 -0.999 85.3-116.2-129.8 126.8 93.2 38.9 -95.5 61 64 A V - 0 0 10 79,-2.7 2,-0.2 -2,-0.4 -2,-0.1 -0.451 40.5-115.9 -63.1 123.7 94.2 42.1 -93.7 62 65 A K - 0 0 100 -2,-0.3 16,-2.3 -4,-0.1 2,-0.9 -0.383 13.2-143.6 -68.7 131.2 96.6 43.9 -96.0 63 66 A L E -D 77 0A 13 -11,-0.4 14,-0.2 14,-0.2 3,-0.1 -0.855 22.2-179.2 -92.3 107.3 100.2 44.4 -94.8 64 67 A L E - 0 0 31 12,-2.1 2,-0.3 -2,-0.9 13,-0.2 0.872 56.7 -3.9 -77.6 -40.8 100.9 47.8 -96.3 65 68 A D E -D 76 0A 85 11,-1.5 11,-3.0 2,-0.0 2,-0.5 -0.999 46.0-149.9-157.4 155.2 104.5 48.3 -95.1 66 69 A V E -D 75 0A 30 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.997 20.9-170.6-126.4 121.8 107.4 46.9 -93.1 67 70 A I E +D 74 0A 34 7,-2.7 7,-3.0 -2,-0.5 6,-0.2 -0.962 17.9 170.9-122.3 119.4 109.8 49.4 -91.6 68 71 A H >>> + 0 0 58 -2,-0.5 3,-1.7 5,-0.2 4,-0.9 0.764 37.4 126.7 -93.6 -30.4 113.1 48.3 -90.0 69 72 A T H >>5S+ 0 0 67 1,-0.3 3,-1.2 2,-0.2 4,-0.5 0.192 75.8 22.5 -29.4 143.1 114.6 51.8 -89.4 70 73 A E H 345S- 0 0 114 1,-0.3 -1,-0.3 2,-0.1 -2,-0.0 0.412 119.8 -95.6 72.1 -3.4 115.7 52.6 -85.9 71 74 A N H <45S+ 0 0 110 -3,-1.7 -1,-0.3 1,-0.1 -2,-0.2 0.861 102.6 112.6 61.3 38.1 115.9 48.8 -85.5 72 75 A K H <<5 - 0 0 68 -3,-1.2 -37,-0.4 -4,-0.9 -3,-0.1 0.711 68.4-140.4-105.9 -33.5 112.4 48.8 -84.0 73 76 A L << - 0 0 18 -5,-0.6 -38,-2.8 -4,-0.5 2,-0.4 0.909 18.2-163.7 67.1 101.9 110.5 47.0 -86.8 74 77 A Y E -CD 34 67A 26 -7,-3.0 -7,-2.7 -40,-0.2 2,-0.5 -0.927 8.1-154.9-116.6 140.1 107.1 48.4 -87.5 75 78 A L E -CD 33 66A 7 -42,-2.4 -42,-2.8 -2,-0.4 2,-0.6 -0.961 8.4-155.3-113.9 128.7 104.3 46.6 -89.4 76 79 A V E -CD 32 65A 4 -11,-3.0 -12,-2.1 -2,-0.5 -11,-1.5 -0.931 18.0-177.7-107.5 121.3 101.7 48.8 -91.0 77 80 A F E -CD 31 63A 37 -46,-3.0 -46,-2.4 -2,-0.6 -14,-0.2 -0.829 35.2 -97.6-117.9 155.6 98.3 47.2 -91.6 78 81 A E E -C 30 0A 47 -16,-2.3 2,-0.4 -2,-0.3 -48,-0.2 -0.399 51.6-117.2 -64.1 146.6 95.1 48.2 -93.2 79 82 A F + 0 0 44 -50,-0.7 2,-0.4 -18,-0.0 -1,-0.1 -0.748 32.4 179.4 -96.7 135.9 92.7 49.3 -90.4 80 83 A L - 0 0 17 -2,-0.4 53,-0.1 1,-0.1 52,-0.0 -0.985 26.1-134.5-130.0 143.8 89.4 47.7 -89.5 81 84 A H S S+ 0 0 114 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.728 75.6 24.0 -71.9 -29.0 87.2 48.9 -86.7 82 85 A Q E -F 132 0B 26 50,-1.2 50,-2.5 4,-0.0 2,-0.3 -0.955 60.2-140.2-141.5 157.6 86.2 45.8 -84.8 83 86 A D E > -F 131 0B 19 -2,-0.3 4,-1.8 48,-0.2 48,-0.2 -0.759 31.4-112.0-112.3 163.1 87.3 42.2 -84.1 84 87 A L H > S+ 0 0 0 46,-2.7 4,-2.8 43,-1.0 44,-0.2 0.795 112.4 62.1 -65.2 -29.8 85.1 39.1 -83.9 85 88 A K H > S+ 0 0 72 42,-0.7 4,-1.9 45,-0.2 -1,-0.2 0.949 108.2 42.3 -61.6 -48.0 85.7 38.6 -80.1 86 89 A K H > S+ 0 0 118 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.899 114.1 52.5 -66.0 -38.5 84.1 42.0 -79.4 87 90 A F H X S+ 0 0 7 -4,-1.8 4,-1.3 1,-0.2 -2,-0.2 0.899 108.7 49.7 -64.7 -40.1 81.3 41.3 -81.8 88 91 A M H < S+ 0 0 19 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.896 110.8 49.6 -66.1 -37.6 80.6 38.0 -80.2 89 92 A D H >< S+ 0 0 95 -4,-1.9 3,-1.4 1,-0.2 4,-0.2 0.914 110.6 50.4 -65.4 -41.0 80.4 39.5 -76.8 90 93 A A H 3< S+ 0 0 79 -4,-2.3 3,-0.3 1,-0.3 -1,-0.2 0.751 112.9 46.5 -67.1 -25.0 78.1 42.2 -78.1 91 94 A S T 3X S+ 0 0 15 -4,-1.3 4,-3.0 1,-0.2 -1,-0.3 0.168 79.9 110.7-101.7 15.2 75.8 39.5 -79.6 92 95 A A T <4 S+ 0 0 52 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.840 74.7 50.5 -58.9 -38.1 75.9 37.4 -76.4 93 96 A L T 4 S+ 0 0 168 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.915 129.6 14.9 -68.3 -47.0 72.2 38.0 -75.6 94 97 A T T 4 S- 0 0 116 1,-0.0 -2,-0.2 3,-0.0 -1,-0.1 0.664 102.8-128.5-103.5 -23.2 70.7 37.2 -78.9 95 98 A G < - 0 0 6 -4,-3.0 -3,-0.1 -7,-0.2 99,-0.1 0.210 33.9 -69.4 85.5 148.1 73.5 35.3 -80.7 96 99 A I - 0 0 12 97,-0.5 5,-0.1 1,-0.1 -8,-0.0 -0.589 62.8-104.4 -71.9 132.3 74.9 36.0 -84.2 97 100 A P >> - 0 0 82 0, 0.0 4,-2.3 0, 0.0 3,-1.0 -0.276 25.2-119.6 -57.7 142.3 72.2 35.0 -86.8 98 101 A L H 3> S+ 0 0 67 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.879 112.3 58.3 -53.5 -40.6 73.0 31.8 -88.6 99 102 A P H 3> S+ 0 0 68 0, 0.0 4,-1.8 0, 0.0 188,-0.4 0.869 110.1 43.6 -59.5 -33.0 73.1 33.5 -92.0 100 103 A L H <> S+ 0 0 7 -3,-1.0 4,-2.7 2,-0.2 5,-0.2 0.865 111.4 52.9 -78.0 -37.9 75.9 35.8 -90.7 101 104 A I H X S+ 0 0 6 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.955 112.4 47.1 -59.3 -47.0 77.8 32.9 -89.0 102 105 A K H X S+ 0 0 12 -4,-3.0 4,-2.5 -5,-0.2 -2,-0.2 0.905 111.3 50.0 -62.0 -43.4 77.7 31.0 -92.3 103 106 A S H X S+ 0 0 4 -4,-1.8 4,-2.5 -5,-0.2 -1,-0.2 0.940 112.7 47.0 -61.5 -46.0 78.8 34.1 -94.3 104 107 A Y H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.925 112.6 48.4 -62.0 -46.6 81.8 34.7 -92.0 105 108 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 -5,-0.2 -1,-0.2 0.925 112.1 50.3 -60.6 -43.1 82.8 31.0 -92.0 106 109 A F H X S+ 0 0 53 -4,-2.5 4,-1.7 -5,-0.2 -2,-0.2 0.925 112.4 46.4 -60.5 -45.6 82.6 30.9 -95.8 107 110 A Q H X S+ 0 0 15 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.889 111.3 51.5 -65.5 -39.5 84.7 34.0 -96.1 108 111 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.884 108.6 51.4 -66.8 -37.2 87.3 32.8 -93.6 109 112 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.862 107.8 53.0 -67.3 -34.3 87.6 29.5 -95.5 110 113 A Q H X S+ 0 0 65 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.926 110.4 48.0 -64.8 -41.2 88.2 31.5 -98.7 111 114 A G H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.916 113.4 46.6 -64.1 -45.1 91.0 33.4 -97.0 112 115 A L H X S+ 0 0 0 -4,-2.6 4,-3.1 2,-0.2 5,-0.3 0.917 108.8 54.6 -63.9 -43.1 92.5 30.2 -95.6 113 116 A A H X S+ 0 0 25 -4,-2.8 4,-1.7 1,-0.2 -1,-0.2 0.913 110.7 47.8 -57.7 -40.5 92.3 28.5 -99.0 114 117 A F H X S+ 0 0 46 -4,-2.0 4,-0.9 2,-0.2 -2,-0.2 0.961 114.0 44.8 -64.9 -51.2 94.2 31.4 -100.5 115 118 A C H ><>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 3,-1.0 0.935 113.6 50.2 -58.5 -47.4 96.9 31.4 -97.9 116 119 A H H ><5S+ 0 0 32 -4,-3.1 3,-1.3 1,-0.3 -1,-0.2 0.834 106.1 55.1 -62.4 -32.5 97.4 27.7 -97.9 117 120 A S H 3<5S+ 0 0 86 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.693 109.6 48.6 -74.1 -18.3 97.7 27.6 -101.7 118 121 A H T <<5S- 0 0 106 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.170 121.4-109.9-103.5 14.2 100.5 30.1 -101.3 119 122 A R T < 5S+ 0 0 220 -3,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.854 73.8 136.3 60.2 40.6 102.2 28.0 -98.6 120 123 A V < - 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