==== 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 17-APR-11 3RK7 . 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) . 14644.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 57.8 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 . 32 10.9 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 . 18 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 24.8 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 1 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 2 0 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 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 69 0, 0.0 3,-1.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 100.8 105.3 129.3 -47.1 2 2 A E T 3 + 0 0 174 1,-0.3 22,-0.0 3,-0.1 0, 0.0 0.790 360.0 39.1 -40.8 -45.8 106.7 132.1 -49.1 3 3 A N T 3 S+ 0 0 80 20,-0.0 21,-1.1 21,-0.0 22,-0.4 0.576 124.8 34.5 -86.0 -9.3 104.8 131.4 -52.4 4 4 A F S < S- 0 0 27 -3,-1.9 19,-0.1 19,-0.2 17,-0.1 -0.325 70.6-129.8-123.3-155.9 101.6 130.4 -50.5 5 5 A Q - 0 0 87 -2,-0.1 -3,-0.1 3,-0.1 15,-0.1 -0.172 27.6-128.5-164.6 59.3 99.6 131.3 -47.4 6 6 A K - 0 0 71 1,-0.2 15,-0.3 15,-0.1 3,-0.1 0.332 27.3-172.9 -12.4 74.4 98.6 128.3 -45.3 7 7 A V - 0 0 57 13,-0.9 2,-0.3 1,-0.2 14,-0.2 0.940 64.1 -25.2 -45.8 -56.6 94.9 129.3 -45.2 8 8 A E E -A 20 0A 118 12,-1.1 12,-3.1 0, 0.0 2,-0.5 -0.988 63.9-104.6-156.7 157.2 94.3 126.5 -42.7 9 9 A K E +A 19 0A 117 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.755 35.3 176.9 -84.5 129.5 95.6 123.1 -41.6 10 10 A I E - 0 0 74 8,-2.8 2,-0.3 -2,-0.5 9,-0.2 0.274 56.6 -15.5-119.6 10.5 93.3 120.4 -43.0 11 11 A G E -A 18 0A 29 7,-0.9 7,-2.0 2,-0.0 -1,-0.3 -0.940 43.1-131.4 168.2 170.0 95.1 117.3 -41.9 12 12 A E - 0 0 86 -2,-0.3 5,-0.2 5,-0.3 144,-0.1 -0.605 37.0-167.0-145.8 74.5 98.1 115.5 -40.5 13 13 A G - 0 0 19 3,-0.4 -2,-0.0 1,-0.1 129,-0.0 0.235 42.4 -83.9 -53.8-177.3 98.7 112.5 -42.7 14 14 A T S S+ 0 0 7 1,-0.2 140,-0.2 142,-0.1 -1,-0.1 0.239 128.6 31.4 -78.8 14.9 101.0 109.6 -42.0 15 15 A Y S S- 0 0 30 1,-0.4 21,-0.9 19,-0.1 2,-0.2 0.518 126.6 -35.0-136.8 -38.6 104.0 111.6 -43.4 16 16 A G S S- 0 0 3 19,-0.2 -1,-0.4 20,-0.1 2,-0.4 -0.845 73.2 -55.6-164.1-160.0 103.3 115.3 -42.7 17 17 A V - 0 0 16 17,-0.4 17,-2.5 -5,-0.2 2,-0.5 -0.819 38.6-145.9-102.6 140.6 100.8 118.1 -42.4 18 18 A V E -AB 11 33A 27 -7,-2.0 -8,-2.8 -2,-0.4 -7,-0.9 -0.905 18.9-170.7-106.4 130.5 98.4 119.0 -45.1 19 19 A Y E -AB 9 32A 26 13,-3.2 13,-3.2 -2,-0.5 2,-0.5 -0.850 25.3-129.2-119.0 156.4 97.4 122.7 -45.5 20 20 A K E +AB 8 31A 43 -12,-3.1 -12,-1.1 -2,-0.3 -13,-0.9 -0.873 45.0 170.4 -96.5 134.4 94.8 124.5 -47.6 21 21 A A E - B 0 30A 0 9,-2.6 9,-3.2 -2,-0.5 2,-0.4 -0.992 31.8-135.3-148.3 155.6 96.8 127.3 -49.4 22 22 A R E - B 0 29A 88 -2,-0.3 2,-1.3 7,-0.2 7,-0.2 -0.937 25.8-122.9-114.0 134.0 96.4 129.9 -52.1 23 23 A N > - 0 0 26 5,-3.1 4,-4.4 -2,-0.4 5,-0.2 -0.622 21.4-150.4 -74.3 97.8 99.0 130.5 -54.8 24 24 A K T 4 S+ 0 0 123 -2,-1.3 -1,-0.2 -21,-1.1 -20,-0.1 0.696 94.4 40.0 -41.5 -23.9 99.6 134.2 -54.1 25 25 A L T 4 S+ 0 0 141 -22,-0.4 -1,-0.2 3,-0.1 -2,-0.1 0.907 127.5 25.9 -94.3 -57.4 100.4 134.5 -57.8 26 26 A T T 4 S- 0 0 92 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.774 92.6-138.0 -78.7 -26.0 97.9 132.3 -59.6 27 27 A G < + 0 0 39 -4,-4.4 -3,-0.1 1,-0.3 2,-0.1 0.468 51.7 146.7 81.7 -0.6 95.3 132.6 -56.9 28 28 A E - 0 0 81 -5,-0.2 -5,-3.1 -6,-0.1 2,-0.5 -0.413 47.2-130.5 -70.7 148.0 94.5 128.9 -57.2 29 29 A V E +B 22 0A 54 -7,-0.2 50,-0.8 -3,-0.1 2,-0.3 -0.866 38.2 165.3-101.6 128.8 93.5 127.2 -53.9 30 30 A V E -BC 21 78A 0 -9,-3.2 -9,-2.6 -2,-0.5 2,-0.6 -0.827 41.7-108.8-138.0 171.5 95.4 123.9 -53.3 31 31 A A E -BC 20 77A 12 46,-2.6 46,-2.8 -2,-0.3 2,-0.6 -0.952 33.7-160.2-104.5 124.0 96.2 121.3 -50.7 32 32 A L E -BC 19 76A 2 -13,-3.2 -13,-3.2 -2,-0.6 2,-0.6 -0.918 2.9-163.8-111.2 118.1 99.9 121.6 -49.7 33 33 A K E -BC 18 75A 11 42,-2.8 42,-2.8 -2,-0.6 2,-0.4 -0.904 4.9-155.5-104.9 120.7 101.4 118.5 -48.1 34 34 A K E - C 0 74A 39 -17,-2.5 -17,-0.4 -2,-0.6 2,-0.3 -0.784 11.7-154.8 -91.7 135.1 104.7 119.1 -46.2 35 35 A I E C 0 73A 17 38,-2.3 38,-1.1 -2,-0.4 -19,-0.2 -0.875 360.0 360.0-113.9 147.1 106.9 116.0 -45.9 36 36 A R 0 0 134 -21,-0.9 3,-0.2 -2,-0.3 5,-0.1 0.049 360.0 360.0 -32.7 360.0 109.5 115.2 -43.2 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 94 0, 0.0 34,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 -9.7 114.7 115.4 -42.7 39 42 A E - 0 0 189 -3,-0.2 32,-0.0 32,-0.1 -3,-0.0 0.005 360.0 -44.5-129.3 26.6 118.4 114.6 -43.3 40 43 A G S S- 0 0 37 2,-0.1 31,-0.2 31,-0.0 32,-0.1 0.030 76.9-120.9 136.5 -29.3 118.5 114.9 -47.1 41 44 A V - 0 0 21 30,-0.1 30,-0.1 -5,-0.1 31,-0.1 0.863 38.2 -86.4 58.3 112.9 115.4 113.0 -48.3 42 45 A P > - 0 0 75 0, 0.0 4,-1.0 0, 0.0 -2,-0.1 0.032 23.3-146.0 -44.4 148.2 116.0 110.0 -50.6 43 46 A S H > S+ 0 0 52 2,-0.2 4,-0.6 1,-0.1 5,-0.1 0.585 96.6 65.5 -93.0 -14.5 116.3 110.7 -54.4 44 47 A T H > S+ 0 0 88 2,-0.2 4,-1.3 1,-0.1 -1,-0.1 0.847 103.9 45.2 -74.2 -36.4 114.7 107.4 -55.2 45 48 A A H > S+ 0 0 0 2,-0.2 4,-3.7 1,-0.2 3,-0.4 0.950 107.5 55.8 -71.4 -51.0 111.4 108.5 -53.6 46 49 A I H X S+ 0 0 34 -4,-1.0 4,-2.0 1,-0.3 -1,-0.2 0.726 110.3 48.2 -54.9 -21.8 111.4 111.9 -55.3 47 50 A R H X S+ 0 0 154 -4,-0.6 4,-0.6 2,-0.2 -1,-0.3 0.815 111.3 48.8 -86.0 -34.2 111.7 110.0 -58.5 48 51 A E H X S+ 0 0 57 -4,-1.3 4,-0.6 -3,-0.4 -2,-0.2 0.873 115.9 44.9 -67.8 -39.8 108.8 107.7 -57.4 49 52 A I H >X S+ 0 0 4 -4,-3.7 3,-2.6 1,-0.2 4,-0.9 0.965 107.2 56.1 -67.4 -54.0 106.9 110.9 -56.6 50 53 A S H 3< S+ 0 0 50 -4,-2.0 4,-0.3 1,-0.3 -1,-0.2 0.703 103.5 59.7 -51.9 -18.8 107.9 112.6 -59.8 51 54 A L H >< S+ 0 0 109 -4,-0.6 3,-0.8 1,-0.2 4,-0.4 0.760 95.1 60.9 -81.5 -26.2 106.3 109.5 -61.4 52 55 A L H X< S+ 0 0 32 -3,-2.6 3,-1.2 -4,-0.6 11,-0.3 0.765 86.6 74.4 -72.3 -24.8 102.9 110.2 -59.8 53 56 A K T 3< S+ 0 0 58 -4,-0.9 -1,-0.2 1,-0.3 -2,-0.1 0.800 96.9 49.3 -58.1 -30.8 102.6 113.6 -61.5 54 57 A E T < S+ 0 0 127 -3,-0.8 2,-2.1 -4,-0.3 -1,-0.3 0.645 84.7 96.7 -83.1 -15.8 101.8 111.7 -64.8 55 58 A L < + 0 0 15 -3,-1.2 2,-0.5 -4,-0.4 8,-0.2 -0.481 55.7 164.6 -77.2 76.0 99.2 109.5 -63.1 56 59 A N + 0 0 82 -2,-2.1 5,-0.1 6,-0.1 6,-0.1 -0.829 4.7 142.0-103.0 128.7 96.1 111.6 -64.1 57 60 A H > - 0 0 42 3,-0.5 3,-1.9 -2,-0.5 54,-0.0 -0.972 58.3-111.1-157.2 148.6 92.6 110.2 -63.9 58 61 A P T 3 S+ 0 0 89 0, 0.0 4,-0.1 0, 0.0 80,-0.1 0.692 118.5 48.0 -60.8 -17.2 89.3 111.8 -63.0 59 62 A N T 3 S+ 0 0 7 80,-0.1 81,-2.8 78,-0.1 2,-0.4 0.101 99.0 78.6-111.4 22.2 89.1 109.6 -59.8 60 63 A I B < S-e 140 0B 6 -3,-1.9 -3,-0.5 79,-0.3 81,-0.2 -0.999 89.1-113.0-129.1 127.1 92.7 110.3 -58.7 61 64 A V - 0 0 9 79,-3.0 2,-0.3 -2,-0.4 -2,-0.1 -0.380 40.6-113.6 -60.0 126.4 93.6 113.6 -56.9 62 65 A K - 0 0 108 -2,-0.1 16,-2.3 -4,-0.1 2,-0.8 -0.482 18.2-145.6 -68.9 128.2 95.8 115.5 -59.3 63 66 A L E -D 77 0A 9 -11,-0.3 14,-0.3 -2,-0.3 3,-0.1 -0.861 21.1-179.6 -93.1 110.2 99.4 116.0 -58.1 64 67 A L E + 0 0 32 12,-2.5 2,-0.3 -2,-0.8 13,-0.2 0.880 56.4 1.2 -80.5 -44.8 100.2 119.5 -59.5 65 68 A D E -D 76 0A 84 11,-1.5 11,-3.0 2,-0.0 2,-0.4 -0.998 49.2-152.2-151.1 150.5 103.8 120.0 -58.3 66 69 A V E -D 75 0A 39 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.990 19.8-175.0-122.4 128.5 106.6 118.4 -56.3 67 70 A I E -D 74 0A 62 7,-2.6 7,-3.3 -2,-0.4 2,-0.5 -0.952 8.9-168.1-133.8 116.4 109.1 120.7 -54.6 68 71 A H E +D 73 0A 84 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.896 27.7 139.9-103.1 124.6 112.2 119.5 -52.7 69 72 A T - 0 0 57 3,-3.0 3,-0.2 -2,-0.5 -2,-0.0 -0.759 62.5 -1.3-169.3 119.2 113.9 122.2 -50.5 70 73 A E S S- 0 0 148 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.938 123.3 -55.2 67.6 53.7 115.6 122.1 -47.1 71 74 A N S S+ 0 0 72 1,-0.2 2,-0.4 -31,-0.2 -1,-0.2 0.690 120.4 113.4 56.3 13.9 115.1 118.4 -46.1 72 75 A K - 0 0 72 -3,-0.2 -3,-3.0 -32,-0.1 2,-0.5 -0.965 53.4-162.1-120.2 133.1 111.4 119.3 -46.8 73 76 A L E -CD 35 68A 1 -38,-1.1 -38,-2.3 -2,-0.4 2,-0.5 -0.973 8.5-161.8-115.9 122.8 109.4 117.9 -49.6 74 77 A Y E -CD 34 67A 44 -7,-3.3 -7,-2.6 -2,-0.5 2,-0.5 -0.918 2.5-163.5-109.1 131.0 106.2 119.8 -50.6 75 78 A L E -CD 33 66A 15 -42,-2.8 -42,-2.8 -2,-0.5 2,-0.6 -0.941 6.4-155.9-112.6 127.1 103.5 118.1 -52.6 76 79 A V E +CD 32 65A 3 -11,-3.0 -12,-2.5 -2,-0.5 -11,-1.5 -0.927 18.8 177.9-107.9 119.5 100.9 120.4 -54.2 77 80 A F E -CD 31 63A 31 -46,-2.8 -46,-2.6 -2,-0.6 -14,-0.2 -0.838 38.2 -95.9-119.1 155.9 97.6 118.8 -55.0 78 81 A E E -C 30 0A 47 -16,-2.3 2,-0.4 -2,-0.3 -48,-0.2 -0.412 51.5-114.3 -63.8 146.2 94.4 120.0 -56.4 79 82 A F - 0 0 38 -50,-0.8 2,-0.3 -58,-0.1 -1,-0.1 -0.714 30.7-174.0 -91.8 133.5 92.0 120.9 -53.5 80 83 A L - 0 0 17 -2,-0.4 53,-0.1 53,-0.1 3,-0.0 -0.937 24.7-131.5-119.6 147.7 88.8 119.1 -52.7 81 84 A H S S+ 0 0 103 -2,-0.3 2,-0.3 51,-0.3 52,-0.1 0.677 76.7 15.1 -78.6 -15.8 86.4 120.3 -50.0 82 85 A Q E -F 132 0B 14 50,-1.2 50,-2.8 4,-0.0 2,-0.2 -0.996 61.9-135.2-154.7 153.8 85.6 117.3 -48.0 83 86 A D E > -F 131 0B 44 -2,-0.3 4,-2.1 48,-0.2 48,-0.3 -0.674 32.5-109.8-106.1 167.8 86.8 113.8 -47.3 84 87 A L H > S+ 0 0 0 46,-2.9 4,-2.8 43,-1.1 5,-0.2 0.809 114.7 60.8 -66.5 -29.4 84.7 110.6 -47.0 85 88 A K H > S+ 0 0 83 42,-0.8 4,-2.1 45,-0.3 -1,-0.2 0.949 108.9 43.2 -62.1 -46.3 85.4 110.3 -43.3 86 89 A K H > S+ 0 0 113 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.928 114.3 50.5 -64.8 -42.2 83.7 113.7 -42.7 87 90 A F H X S+ 0 0 10 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.903 110.5 49.2 -63.4 -42.6 80.9 112.9 -45.1 88 91 A M H < S+ 0 0 19 -4,-2.8 -1,-0.2 2,-0.2 -2,-0.2 0.916 111.9 48.6 -63.8 -41.2 80.2 109.5 -43.4 89 92 A D H >< S+ 0 0 101 -4,-2.1 3,-1.2 1,-0.2 4,-0.2 0.913 111.8 49.7 -64.2 -40.6 80.1 111.2 -40.0 90 93 A A H 3< S+ 0 0 72 -4,-2.7 3,-0.3 1,-0.2 -1,-0.2 0.739 114.5 45.4 -68.2 -23.8 77.8 113.9 -41.4 91 94 A S T 3X S+ 0 0 15 -4,-1.4 4,-3.3 -5,-0.2 -1,-0.2 0.219 80.2 108.5-103.7 13.1 75.5 111.2 -42.8 92 95 A A T <4 S+ 0 0 48 -3,-1.2 -1,-0.2 1,-0.2 -2,-0.1 0.814 75.8 51.4 -60.9 -34.4 75.5 108.9 -39.7 93 96 A L T 4 S+ 0 0 171 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.891 128.6 17.0 -71.3 -39.4 71.9 109.7 -38.7 94 97 A T T 4 S- 0 0 112 -4,-0.2 -2,-0.2 -3,-0.1 -1,-0.1 0.684 102.6-126.0-107.4 -24.4 70.4 108.9 -42.1 95 98 A G < - 0 0 7 -4,-3.3 -3,-0.1 -7,-0.2 99,-0.1 0.130 33.0 -73.8 89.1 149.6 73.0 106.9 -44.0 96 99 A I - 0 0 10 97,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.667 61.2-104.3 -76.7 130.5 74.5 107.6 -47.4 97 100 A P >> - 0 0 79 0, 0.0 4,-2.4 0, 0.0 3,-1.5 -0.317 26.4-120.3 -58.1 140.2 71.8 106.7 -50.0 98 101 A L H 3> S+ 0 0 63 1,-0.3 4,-3.2 2,-0.2 5,-0.3 0.867 112.0 57.6 -50.6 -42.1 72.6 103.4 -51.7 99 102 A P H 3> S+ 0 0 69 0, 0.0 4,-1.6 0, 0.0 188,-0.4 0.849 110.2 43.6 -60.7 -29.4 72.8 105.0 -55.1 100 103 A L H <> S+ 0 0 4 -3,-1.5 4,-2.8 2,-0.2 5,-0.2 0.860 111.5 53.7 -80.5 -39.5 75.5 107.3 -53.9 101 104 A I H X S+ 0 0 6 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.954 111.7 46.6 -56.3 -47.9 77.3 104.5 -52.1 102 105 A K H X S+ 0 0 12 -4,-3.2 4,-2.6 -5,-0.2 -2,-0.2 0.900 111.2 50.8 -62.5 -40.4 77.2 102.6 -55.4 103 106 A S H X S+ 0 0 3 -4,-1.6 4,-2.6 -5,-0.3 -1,-0.2 0.930 112.3 46.9 -63.2 -45.2 78.5 105.6 -57.4 104 107 A Y H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.917 113.1 48.2 -64.7 -43.8 81.3 106.2 -55.0 105 108 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.936 112.7 49.1 -61.0 -46.3 82.3 102.5 -55.0 106 109 A F H X S+ 0 0 52 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.917 112.5 47.5 -58.3 -47.4 82.2 102.4 -58.9 107 110 A Q H X S+ 0 0 13 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.902 110.9 50.6 -63.5 -43.3 84.3 105.5 -59.2 108 111 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.896 109.3 51.2 -64.2 -36.5 86.9 104.3 -56.7 109 112 A L H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.853 108.9 52.1 -66.7 -34.6 87.2 100.9 -58.6 110 113 A Q H X S+ 0 0 67 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.942 110.5 48.2 -64.4 -44.6 87.7 102.9 -61.8 111 114 A G H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.900 114.8 44.9 -61.6 -43.4 90.5 104.9 -60.1 112 115 A L H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.3 0.901 108.2 55.9 -68.7 -41.1 92.1 101.7 -58.8 113 116 A A H X S+ 0 0 26 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.914 111.2 47.4 -56.7 -39.0 91.7 99.8 -62.1 114 117 A F H X S+ 0 0 48 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.958 114.2 43.4 -65.6 -53.8 93.7 102.7 -63.6 115 118 A C H ><>S+ 0 0 0 -4,-2.3 5,-2.6 1,-0.2 3,-0.9 0.934 115.5 49.9 -56.3 -50.1 96.4 102.9 -61.0 116 119 A H H ><5S+ 0 0 29 -4,-3.0 3,-1.7 1,-0.3 -1,-0.2 0.848 105.8 54.6 -60.5 -36.9 96.8 99.1 -61.0 117 120 A S H 3<5S+ 0 0 86 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.721 109.9 49.5 -72.2 -16.2 97.0 98.9 -64.8 118 121 A H T <<5S- 0 0 103 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.163 121.9-111.1-103.9 16.6 99.9 101.3 -64.5 119 122 A R T < 5S+ 0 0 209 -3,-1.7 2,-0.5 1,-0.2 -3,-0.2 0.850 73.7 137.1 56.6 39.7 101.5 99.2 -61.7 120 123 A V < - 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0 0 58 1,-0.1 4,-2.7 -3,-0.1 5,-0.2 -0.166 29.6 -98.5 -70.0 164.9 71.2 93.3 -51.1 254 257 A E H > S+ 0 0 112 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.818 122.8 55.3 -56.3 -34.0 72.6 90.0 -52.5 255 258 A D H > S+ 0 0 75 2,-0.2 4,-2.2 1,-0.2 27,-0.3 0.944 111.5 44.9 -63.5 -47.0 74.3 91.7 -55.4 256 259 A G H > S+ 0 0 0 -3,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.919 114.2 48.5 -61.7 -43.4 76.1 94.0 -52.9 257 260 A R H X S+ 0 0 57 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.887 109.3 53.2 -63.1 -43.5 77.0 91.1 -50.6 258 261 A S H X S+ 0 0 42 -4,-2.6 4,-1.7 -5,-0.2 -1,-0.2 0.928 111.5 44.8 -58.0 -46.9 78.3 89.0 -53.4 259 262 A L H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.933 113.0 51.0 -63.6 -45.6 80.6 91.7 -54.6 260 263 A L H X S+ 0 0 0 -4,-2.7 4,-1.4 1,-0.2 3,-0.3 0.925 106.6 55.0 -58.5 -42.4 81.8 92.5 -51.0 261 264 A S H < S+ 0 0 30 -4,-2.8 3,-0.3 1,-0.2 -1,-0.2 0.895 108.9 48.3 -59.3 -36.8 82.5 88.8 -50.4 262 265 A Q H >< S+ 0 0 67 -4,-1.7 10,-2.2 1,-0.2 3,-0.6 0.787 109.5 51.4 -74.9 -26.9 84.8 88.7 -53.5 263 266 A M H 3< S+ 0 0 0 -4,-1.7 -76,-0.2 -3,-0.3 -1,-0.2 0.669 112.9 48.1 -79.4 -17.7 86.6 91.9 -52.4 264 267 A L T 3< S+ 0 0 1 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.107 74.7 137.2-110.3 19.8 87.2 90.2 -49.0 265 268 A H < - 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