==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN KINASE 03-JUN-96 1HCK . COMPND 2 MOLECULE: HUMAN CYCLIN-DEPENDENT KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR U.SCHULZE-GAHMEN,H.L.DE BONDT,S.-H.KIM . 294 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14311.0 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 . 39 13.3 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 . 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 . 16 5.4 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 . 76 25.9 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 . 1 1 1 0 2 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 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 40 0, 0.0 3,-1.9 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 157.0 103.3 112.2 93.5 2 2 A E T 3 + 0 0 146 1,-0.3 3,-0.0 3,-0.1 22,-0.0 0.707 360.0 48.3 -54.2 -30.5 104.9 115.6 94.2 3 3 A N T 3 S+ 0 0 55 1,-0.1 21,-2.7 21,-0.0 22,-0.5 0.399 106.2 70.9 -92.9 1.5 107.8 115.1 91.8 4 4 A F E < -A 23 0A 16 -3,-1.9 2,-0.8 19,-0.2 19,-0.2 -0.970 62.5-153.1-127.9 133.9 105.6 113.9 88.9 5 5 A Q E -A 22 0A 97 17,-2.6 17,-2.7 -2,-0.4 2,-0.4 -0.875 27.1-138.1-100.6 107.6 103.1 115.6 86.7 6 6 A K E -A 21 0A 92 -2,-0.8 15,-0.3 15,-0.3 3,-0.1 -0.588 22.9-178.8 -68.6 125.9 100.7 113.0 85.7 7 7 A V E - 0 0 68 13,-2.6 2,-0.3 1,-0.4 14,-0.2 0.837 59.6 -20.8 -92.5 -46.0 99.8 113.4 82.0 8 8 A E E -A 20 0A 117 12,-1.5 12,-2.5 3,-0.0 2,-0.7 -0.977 58.4-104.8-158.8 167.5 97.3 110.5 81.4 9 9 A K E -A 19 0A 108 -2,-0.3 10,-0.3 10,-0.3 3,-0.1 -0.908 27.1-173.0-101.3 106.6 96.0 107.2 82.7 10 10 A I E - 0 0 88 8,-1.6 2,-0.3 -2,-0.7 9,-0.2 0.848 58.7 -72.8 -68.4 -34.8 97.4 104.6 80.4 11 11 A G E -A 18 0A 25 7,-1.7 7,-2.3 -3,-0.1 2,-0.4 -0.994 41.9 -86.6 169.9-166.1 95.3 102.0 82.1 12 12 A E E +A 17 0A 75 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.998 36.9 173.9-140.4 137.0 94.5 99.8 85.1 13 13 A G - 0 0 22 3,-2.6 143,-1.1 -2,-0.4 144,-0.6 -0.495 51.2 -80.2-127.0-162.8 95.8 96.3 85.9 14 14 A T S S+ 0 0 10 141,-0.3 142,-0.4 1,-0.2 144,-0.1 0.888 129.3 43.1 -71.6 -33.9 95.7 93.6 88.5 15 15 A Y S S- 0 0 16 1,-0.2 21,-2.4 140,-0.1 2,-0.2 0.391 123.8 -77.5 -94.0 0.2 98.4 95.6 90.4 16 16 A G - 0 0 1 -3,-0.4 -3,-2.6 19,-0.3 2,-0.3 -0.828 63.8 -36.1 135.1-176.3 97.1 99.1 90.1 17 17 A V E -A 12 0A 10 17,-0.5 17,-2.3 -2,-0.2 2,-0.5 -0.679 44.1-148.6 -88.5 142.3 96.8 102.2 87.8 18 18 A V E -AB 11 33A 30 -7,-2.3 -7,-1.7 -2,-0.3 -8,-1.6 -0.910 17.5-175.3-110.0 129.4 99.5 103.1 85.2 19 19 A Y E -AB 9 32A 40 13,-2.2 13,-2.5 -2,-0.5 2,-0.4 -0.958 28.6-128.1-124.4 146.3 99.9 106.8 84.4 20 20 A K E +AB 8 31A 43 -12,-2.5 -13,-2.6 -2,-0.4 -12,-1.5 -0.778 45.8 172.9 -85.4 136.3 102.1 108.5 81.8 21 21 A A E -AB 6 30A 0 9,-2.0 9,-2.6 -2,-0.4 2,-0.5 -0.981 30.9-132.2-146.2 153.3 103.8 111.1 84.0 22 22 A R E -AB 5 29A 93 -17,-2.7 -17,-2.6 -2,-0.3 2,-0.4 -0.953 21.8-129.4-112.4 130.6 106.7 113.6 83.5 23 23 A N E > -A 4 0A 14 5,-2.8 4,-2.8 -2,-0.5 3,-0.2 -0.661 13.9-157.2 -74.7 126.5 109.4 113.8 86.1 24 24 A K T 4 S+ 0 0 132 -21,-2.7 -1,-0.1 -2,-0.4 -20,-0.1 0.713 91.3 53.2 -79.2 -23.4 109.8 117.5 87.1 25 25 A L T 4 S+ 0 0 123 -22,-0.5 -1,-0.2 1,-0.1 -21,-0.1 0.574 130.3 17.8 -86.9 -6.5 113.3 117.2 88.3 26 26 A T T 4 S- 0 0 63 -3,-0.2 -2,-0.2 2,-0.2 -1,-0.1 0.515 86.2-135.4-137.9 -14.5 114.3 115.6 85.0 27 27 A G < + 0 0 37 -4,-2.8 -3,-0.1 1,-0.2 2,-0.1 0.349 60.0 134.6 72.2 -10.0 111.6 116.3 82.4 28 28 A E - 0 0 88 -6,-0.1 -5,-2.8 -5,-0.1 2,-0.4 -0.407 57.2-123.9 -71.6 144.9 111.7 112.7 81.2 29 29 A V E +B 22 0A 52 -7,-0.2 50,-0.6 -3,-0.1 2,-0.3 -0.788 38.9 170.5 -93.5 133.1 108.4 110.9 80.6 30 30 A V E -BC 21 78A 1 -9,-2.6 -9,-2.0 -2,-0.4 2,-0.5 -0.795 38.5-108.0-131.7 176.1 108.0 107.7 82.6 31 31 A A E -BC 20 77A 12 46,-3.1 46,-3.3 -2,-0.3 2,-0.5 -0.950 34.0-161.7-109.9 125.0 105.4 105.1 83.4 32 32 A L E -BC 19 76A 0 -13,-2.5 -13,-2.2 -2,-0.5 2,-0.7 -0.967 1.8-162.5-113.3 123.6 104.3 105.5 87.0 33 33 A K E -BC 18 75A 13 42,-3.5 42,-2.4 -2,-0.5 2,-0.6 -0.913 6.9-156.3-111.3 110.1 102.5 102.6 88.6 34 34 A K E - C 0 74A 48 -17,-2.3 -17,-0.5 -2,-0.7 2,-0.4 -0.756 27.9-130.6 -77.5 122.4 100.5 103.2 91.8 35 35 A I 0 0 16 38,-2.5 38,-0.3 -2,-0.6 -19,-0.3 -0.678 360.0 360.0 -82.8 135.6 100.4 99.8 93.4 36 36 A R 0 0 176 -21,-2.4 -1,-0.1 -2,-0.4 -20,-0.1 -0.137 360.0 360.0 -39.9 360.0 97.0 98.6 94.6 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 0 193 0, 0.0 33,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 83.5 97.0 98.3 104.3 39 42 A E - 0 0 159 32,-0.1 32,-0.0 0, 0.0 0, 0.0 0.175 360.0 -69.6-131.3 16.1 99.6 98.2 107.2 40 43 A G S S- 0 0 19 31,-0.2 31,-0.1 30,-0.1 32,-0.1 0.639 87.9 -63.6 105.7 18.3 102.3 100.2 105.6 41 44 A V - 0 0 39 30,-0.1 5,-0.1 1,-0.0 31,-0.1 0.832 63.2 -85.0 70.1 116.4 103.6 97.9 102.8 42 45 A P > - 0 0 60 0, 0.0 4,-2.3 0, 0.0 5,-0.2 -0.200 27.1-143.4 -51.0 119.7 105.2 94.4 103.4 43 46 A S H > S+ 0 0 60 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.787 103.2 57.5 -55.1 -31.8 108.9 94.7 104.0 44 47 A T H >> S+ 0 0 85 2,-0.2 4,-1.7 1,-0.2 3,-0.6 0.961 105.6 48.8 -64.6 -49.4 109.3 91.5 102.0 45 48 A A H >> S+ 0 0 3 1,-0.3 4,-2.1 -3,-0.2 3,-0.5 0.931 109.8 51.4 -56.7 -49.9 107.6 93.1 99.0 46 49 A I H 3X S+ 0 0 50 -4,-2.3 4,-1.3 1,-0.2 -1,-0.3 0.768 109.2 50.9 -63.4 -25.2 109.8 96.1 99.1 47 50 A R H X S+ 0 0 0 -4,-2.1 4,-1.1 1,-0.2 3,-0.6 0.927 107.1 54.9 -66.1 -44.7 111.2 95.0 94.1 50 53 A S H 3< S+ 0 0 43 -4,-1.3 4,-0.3 1,-0.3 -1,-0.2 0.709 101.9 59.3 -64.4 -19.1 114.5 96.6 95.0 51 54 A L H >< S+ 0 0 93 -4,-0.6 3,-1.3 -3,-0.3 4,-0.3 0.877 100.2 57.0 -72.5 -40.9 116.2 93.4 93.8 52 55 A L H X< S+ 0 0 16 -4,-1.1 3,-2.3 -3,-0.6 11,-0.2 0.819 88.1 74.6 -60.2 -32.3 114.7 94.1 90.4 53 56 A K T 3< S+ 0 0 60 -4,-1.1 -1,-0.2 1,-0.3 -2,-0.2 0.754 98.9 48.2 -54.3 -25.5 116.3 97.5 90.1 54 57 A E T < S+ 0 0 146 -3,-1.3 2,-1.5 -4,-0.3 -1,-0.3 0.541 86.6 92.7 -94.1 -6.8 119.5 95.8 89.4 55 58 A L < + 0 0 23 -3,-2.3 2,-0.4 -4,-0.3 8,-0.2 -0.617 57.8 169.2 -91.2 85.3 118.2 93.4 86.8 56 59 A N + 0 0 81 -2,-1.5 5,-0.1 6,-0.1 -3,-0.0 -0.823 7.7 149.5-106.9 131.1 118.8 95.4 83.6 57 60 A H > - 0 0 44 -2,-0.4 3,-2.1 3,-0.4 54,-0.0 -0.985 52.4-115.3-153.0 146.0 118.6 94.1 80.0 58 61 A P T 3 S+ 0 0 89 0, 0.0 4,-0.1 0, 0.0 53,-0.0 0.655 117.1 47.5 -58.6 -18.0 117.6 95.7 76.7 59 62 A N T 3 S+ 0 0 9 80,-0.1 81,-2.5 48,-0.1 2,-0.4 0.144 97.5 83.2-110.3 18.2 114.5 93.6 76.4 60 63 A I B < S-e 140 0B 10 -3,-2.1 2,-0.4 79,-0.3 -3,-0.4 -0.990 87.3-116.7-122.3 124.9 113.3 94.2 80.0 61 64 A V - 0 0 10 79,-2.3 82,-0.2 -2,-0.4 2,-0.2 -0.516 43.2-116.6 -61.6 117.7 111.3 97.4 80.8 62 65 A K - 0 0 94 -2,-0.4 16,-2.0 1,-0.1 2,-0.9 -0.388 12.2-140.1 -68.1 126.9 113.6 99.2 83.2 63 66 A L E +D 77 0A 10 -11,-0.2 14,-0.2 14,-0.2 3,-0.1 -0.816 26.3 177.0 -84.9 104.8 112.4 99.8 86.8 64 67 A L E + 0 0 36 12,-2.2 2,-0.3 -2,-0.9 -1,-0.2 0.965 57.4 1.0 -74.1 -61.4 113.8 103.3 87.3 65 68 A D E -D 76 0A 81 11,-1.4 11,-3.1 2,-0.0 2,-0.4 -0.914 47.6-155.6-135.9 157.1 112.5 104.0 90.8 66 69 A V E -D 75 0A 35 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.988 18.9-167.1-126.2 127.9 110.5 102.5 93.7 67 70 A I E +D 74 0A 26 7,-2.6 7,-1.7 -2,-0.4 2,-0.9 -0.912 15.1 175.1-126.8 103.6 108.9 105.1 95.9 68 71 A H E +D 73 0A 72 -2,-0.5 2,-0.4 5,-0.2 5,-0.2 -0.886 26.9 150.9-104.1 91.1 107.4 103.9 99.3 69 72 A T E > +D 72 0A 41 3,-1.3 3,-2.2 -2,-0.9 -2,-0.1 -0.938 65.7 11.6-121.5 148.6 106.4 107.3 100.7 70 73 A E T 3 S- 0 0 135 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.755 134.7 -65.1 57.0 23.4 103.6 107.8 103.2 71 74 A N T 3 S+ 0 0 102 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.840 111.7 127.8 65.1 36.1 103.7 104.1 103.3 72 75 A K E < - D 0 69A 56 -3,-2.2 -3,-1.3 -32,-0.1 2,-0.5 -0.906 53.8-136.3-122.7 148.0 102.6 104.0 99.7 73 76 A L E + D 0 68A 4 -2,-0.3 -38,-2.5 -38,-0.3 2,-0.4 -0.929 24.4 169.4-111.7 124.3 104.3 102.2 96.8 74 77 A Y E -CD 34 67A 24 -7,-1.7 -7,-2.6 -2,-0.5 2,-0.5 -0.999 17.3-155.3-130.3 131.2 104.8 103.8 93.4 75 78 A L E -CD 33 66A 0 -42,-2.4 -42,-3.5 -2,-0.4 2,-0.6 -0.931 3.1-155.8-111.4 128.9 106.9 102.1 90.7 76 79 A V E +CD 32 65A 2 -11,-3.1 -12,-2.2 -2,-0.5 -11,-1.4 -0.932 19.6 175.4-105.3 118.3 108.5 104.3 88.0 77 80 A F E -CD 31 63A 15 -46,-3.3 -46,-3.1 -2,-0.6 -14,-0.2 -0.826 40.2 -91.3-117.8 160.4 109.3 102.4 84.8 78 81 A E E -C 30 0A 53 -16,-2.0 2,-0.4 -2,-0.3 -48,-0.2 -0.398 51.1-117.2 -65.6 149.7 110.7 103.6 81.5 79 82 A F - 0 0 37 -50,-0.6 2,-0.4 -2,-0.0 -50,-0.1 -0.781 28.7-172.3 -99.4 131.1 107.8 104.4 79.2 80 83 A L - 0 0 18 -2,-0.4 53,-0.1 1,-0.1 52,-0.0 -0.963 23.0-133.9-118.5 139.6 107.1 102.6 75.9 81 84 A H S S+ 0 0 96 -2,-0.4 2,-0.3 51,-0.2 52,-0.1 0.784 77.2 22.2 -66.7 -32.5 104.4 103.9 73.6 82 85 A Q E -F 132 0B 19 50,-1.3 50,-2.7 4,-0.0 2,-0.3 -0.972 61.1-140.6-141.4 150.7 102.5 100.8 72.7 83 86 A D E > -F 131 0B 28 -2,-0.3 4,-2.2 48,-0.2 48,-0.2 -0.729 32.9-112.7-102.1 160.6 101.8 97.2 74.0 84 87 A L H > S+ 0 0 0 46,-2.6 4,-2.6 43,-0.9 5,-0.2 0.802 114.0 60.9 -64.2 -27.9 101.6 94.2 71.8 85 88 A K H > S+ 0 0 73 42,-0.9 4,-2.3 45,-0.3 5,-0.2 0.977 107.6 43.5 -61.9 -52.3 97.8 93.8 72.5 86 89 A K H > S+ 0 0 101 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.925 113.9 52.7 -56.3 -48.2 97.1 97.2 71.0 87 90 A F H X S+ 0 0 2 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.882 108.8 48.7 -57.2 -42.8 99.5 96.4 68.1 88 91 A M H < S+ 0 0 20 -4,-2.6 4,-0.3 1,-0.2 -1,-0.2 0.896 108.9 52.2 -66.4 -40.8 97.7 93.1 67.2 89 92 A D H < S+ 0 0 103 -4,-2.3 3,-0.4 1,-0.2 -1,-0.2 0.797 110.8 50.5 -65.5 -25.7 94.3 94.7 67.3 90 93 A A H < S+ 0 0 75 -4,-1.5 3,-0.3 -5,-0.2 -1,-0.2 0.827 114.7 40.8 -79.4 -33.0 95.8 97.2 64.9 91 94 A S S X S+ 0 0 6 -4,-1.6 4,-3.2 1,-0.2 3,-0.2 0.164 79.7 118.1-101.5 19.1 97.2 94.5 62.5 92 95 A A T 4 S+ 0 0 50 -3,-0.4 -1,-0.2 -4,-0.3 -2,-0.1 0.745 77.0 40.8 -58.2 -33.2 94.2 92.1 62.7 93 96 A L T 4 S+ 0 0 172 -3,-0.3 -1,-0.2 -4,-0.1 -2,-0.1 0.769 127.5 30.8 -86.8 -31.6 93.2 92.3 59.0 94 97 A T T 4 S- 0 0 115 -3,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.658 104.5-135.1 -98.8 -20.8 96.7 92.2 57.5 95 98 A G < - 0 0 6 -4,-3.2 -3,-0.1 -7,-0.2 99,-0.1 0.222 30.5 -74.9 76.5 150.3 98.4 90.1 60.3 96 99 A I - 0 0 13 97,-0.5 5,-0.1 -4,-0.1 100,-0.0 -0.722 61.8-109.6 -75.9 126.4 101.8 90.8 61.9 97 100 A P >> - 0 0 62 0, 0.0 4,-2.1 0, 0.0 3,-1.2 -0.319 20.9-120.2 -60.3 144.4 104.3 89.8 59.2 98 101 A L H 3> S+ 0 0 62 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.775 111.5 57.6 -53.2 -39.4 106.3 86.7 60.0 99 102 A P H 3> S+ 0 0 72 0, 0.0 4,-1.4 0, 0.0 188,-0.4 0.857 110.7 45.8 -62.4 -31.8 109.7 88.4 59.9 100 103 A L H <> S+ 0 0 3 -3,-1.2 4,-2.6 2,-0.2 -2,-0.2 0.901 111.7 51.5 -74.1 -41.8 108.4 90.8 62.6 101 104 A I H X S+ 0 0 5 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.933 110.9 48.3 -59.4 -44.0 106.9 87.8 64.6 102 105 A K H X S+ 0 0 13 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.837 111.6 49.2 -67.0 -36.0 110.3 86.0 64.5 103 106 A S H X S+ 0 0 4 -4,-1.4 4,-2.2 -5,-0.2 -2,-0.2 0.927 113.5 46.5 -68.8 -46.5 112.2 89.2 65.6 104 107 A Y H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.934 113.8 46.7 -63.0 -46.7 109.8 89.8 68.5 105 108 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.924 111.5 53.2 -62.5 -41.0 109.9 86.2 69.7 106 109 A F H X S+ 0 0 51 -4,-1.8 4,-1.3 -5,-0.2 -1,-0.2 0.890 111.9 44.1 -60.4 -43.9 113.7 86.1 69.4 107 110 A Q H X S+ 0 0 12 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.858 111.2 53.5 -70.3 -38.2 114.0 89.2 71.6 108 111 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.914 108.5 50.7 -63.3 -40.1 111.5 88.0 74.1 109 112 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.858 107.3 53.6 -65.9 -35.8 113.5 84.8 74.5 110 113 A Q H X S+ 0 0 73 -4,-1.3 4,-1.7 -5,-0.2 -2,-0.2 0.953 111.4 46.3 -64.5 -44.5 116.7 86.8 75.0 111 114 A G H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.906 114.0 47.2 -62.8 -43.5 114.9 88.7 77.8 112 115 A L H X S+ 0 0 0 -4,-2.6 4,-3.4 1,-0.2 5,-0.2 0.931 108.0 54.8 -64.9 -45.0 113.5 85.5 79.4 113 116 A A H X S+ 0 0 20 -4,-2.8 4,-1.4 1,-0.2 -1,-0.2 0.868 109.8 49.1 -57.9 -35.4 116.9 83.7 79.2 114 117 A F H X S+ 0 0 48 -4,-1.7 4,-0.6 2,-0.2 -1,-0.2 0.928 115.6 40.9 -69.7 -48.6 118.4 86.6 81.2 115 118 A C H ><>S+ 0 0 0 -4,-2.1 5,-2.6 1,-0.2 3,-1.2 0.941 114.0 54.3 -65.6 -42.1 115.8 86.7 83.9 116 119 A H H ><5S+ 0 0 18 -4,-3.4 3,-1.3 1,-0.3 -1,-0.2 0.774 102.8 55.1 -60.6 -33.7 115.7 82.9 84.1 117 120 A S H 3<5S+ 0 0 90 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.640 107.6 51.9 -75.5 -15.2 119.4 82.6 84.6 118 121 A H T <<5S- 0 0 94 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.147 120.1-113.3-102.6 15.6 118.9 85.0 87.6 119 122 A R T < 5S+ 0 0 188 -3,-1.3 2,-0.6 1,-0.2 -3,-0.2 0.767 72.9 139.8 57.2 29.2 116.2 82.7 88.9 120 123 A V < - 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