==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 10-DEC-10 3PXY . COMPND 2 MOLECULE: CELL DIVISION PROTEIN KINASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.HAN,S.BETZI,R.ALAM,E.SCHONBRUNN . 294 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14366.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 59.5 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 . 34 11.6 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 . 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 . 18 6.1 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 . 74 25.2 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 2 1 0 1 0 1 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 . 0 1 1 1 1 2 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 97 0, 0.0 3,-0.2 0, 0.0 68,-0.0 0.000 360.0 360.0 360.0 53.3 80.2 91.5 -84.8 2 2 A E + 0 0 154 1,-0.1 22,-0.0 3,-0.1 0, 0.0 -0.128 360.0 108.0-118.5 32.6 78.4 94.9 -84.4 3 3 A N S S+ 0 0 78 21,-0.1 21,-2.9 20,-0.1 22,-0.4 0.546 88.2 34.7 -82.4 -8.3 76.9 94.8 -87.9 4 4 A F S S- 0 0 31 19,-0.2 19,-0.1 -3,-0.2 17,-0.1 -0.137 77.8-125.9-118.9-147.5 73.6 94.2 -86.0 5 5 A Q - 0 0 104 -2,-0.1 -3,-0.1 17,-0.1 18,-0.1 -0.210 39.3-119.8-170.8 57.2 71.9 95.2 -82.8 6 6 A K - 0 0 112 1,-0.2 15,-0.2 15,-0.1 3,-0.1 0.385 24.9-161.8 -8.3 75.7 71.0 91.9 -81.1 7 7 A V - 0 0 48 1,-0.2 2,-0.3 13,-0.2 14,-0.2 0.845 63.6 -44.7 -38.4 -44.1 67.2 92.6 -81.1 8 8 A E E -A 20 0A 140 12,-1.7 12,-3.0 0, 0.0 2,-0.4 -0.940 56.3 -92.2 178.1 161.3 67.0 89.9 -78.5 9 9 A K E +A 19 0A 108 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.744 38.3 175.7 -85.1 132.7 68.1 86.4 -77.4 10 10 A I E - 0 0 81 8,-2.2 2,-0.3 -2,-0.4 9,-0.2 0.520 51.6 -17.0-119.6 -6.5 65.5 83.9 -78.6 11 11 A G E -A 18 0A 25 7,-1.3 7,-2.7 2,-0.0 2,-0.4 -0.978 47.4-119.7 177.5 170.2 66.9 80.4 -77.7 12 12 A E E -A 17 0A 85 -2,-0.3 5,-0.3 5,-0.3 2,-0.1 -0.949 29.0-166.7-133.5 111.9 69.7 78.1 -76.6 13 13 A G - 0 0 11 3,-2.5 3,-0.5 -2,-0.4 143,-0.4 -0.444 37.6-105.9 -94.1 169.6 70.6 75.2 -78.8 14 14 A T S S+ 0 0 15 1,-0.2 142,-0.1 110,-0.1 140,-0.1 0.840 125.6 37.4 -60.4 -32.3 72.8 72.1 -78.1 15 15 A Y S S- 0 0 22 1,-0.3 21,-1.0 140,-0.1 -1,-0.2 0.498 132.4 -46.9 -98.6 -5.9 75.5 73.7 -80.3 16 16 A G - 0 0 0 -3,-0.5 -3,-2.5 19,-0.2 -1,-0.3 -0.800 65.2 -62.4 154.0 164.5 74.9 77.3 -79.2 17 17 A V E -A 12 0A 3 17,-0.5 17,-2.4 -5,-0.3 2,-0.4 -0.336 40.5-141.7 -73.2 152.5 72.5 80.2 -78.5 18 18 A V E -AB 11 33A 30 -7,-2.7 -8,-2.2 15,-0.2 -7,-1.3 -0.939 16.1-168.7-117.9 139.8 70.3 81.8 -81.1 19 19 A Y E -AB 9 32A 40 13,-2.7 13,-3.3 -2,-0.4 2,-0.5 -0.912 21.1-133.0-126.6 153.8 69.6 85.6 -81.4 20 20 A K E +AB 8 31A 69 -12,-3.0 -12,-1.7 -2,-0.3 2,-0.3 -0.891 40.8 169.0-100.7 133.8 67.2 87.7 -83.5 21 21 A A E - B 0 30A 0 9,-2.8 9,-3.2 -2,-0.5 2,-0.4 -0.998 30.9-138.2-149.8 153.3 69.1 90.6 -85.0 22 22 A R E - B 0 29A 96 -2,-0.3 2,-0.5 7,-0.2 7,-0.2 -0.917 26.4-121.6-113.2 138.3 68.7 93.3 -87.5 23 23 A N > - 0 0 20 5,-2.6 4,-2.2 -2,-0.4 -19,-0.2 -0.651 15.9-145.4 -77.5 124.0 71.4 94.3 -90.0 24 24 A K T 4 S+ 0 0 126 -21,-2.9 -1,-0.2 -2,-0.5 -20,-0.1 0.899 95.7 35.4 -56.2 -45.3 72.3 98.0 -89.5 25 25 A L T 4 S+ 0 0 135 -22,-0.4 -1,-0.2 1,-0.1 -21,-0.1 0.959 131.1 26.9 -77.0 -53.6 73.0 98.6 -93.2 26 26 A T T 4 S- 0 0 81 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.719 90.7-139.7 -83.1 -22.5 70.4 96.4 -94.9 27 27 A G < + 0 0 36 -4,-2.2 2,-0.2 1,-0.3 -3,-0.1 0.548 48.5 149.8 75.2 5.7 67.8 96.5 -92.1 28 28 A E - 0 0 92 -6,-0.1 -5,-2.6 1,-0.1 2,-0.5 -0.475 44.8-131.2 -75.2 144.7 67.1 92.8 -92.7 29 29 A V E +B 22 0A 56 -7,-0.2 50,-0.7 -2,-0.2 2,-0.3 -0.836 37.0 164.9 -97.4 126.4 66.0 90.7 -89.7 30 30 A V E -BC 21 78A 1 -9,-3.2 -9,-2.8 -2,-0.5 2,-0.5 -0.833 38.0-113.9-134.2 171.9 67.9 87.4 -89.3 31 31 A A E -BC 20 77A 11 46,-2.5 46,-3.3 -2,-0.3 2,-0.5 -0.953 29.0-156.2-110.8 129.9 68.5 84.7 -86.7 32 32 A L E -BC 19 76A 8 -13,-3.3 -13,-2.7 -2,-0.5 2,-0.6 -0.933 5.0-164.2-112.5 121.3 72.1 84.4 -85.5 33 33 A K E -BC 18 75A 1 42,-2.9 42,-2.8 -2,-0.5 2,-0.7 -0.912 7.8-155.1-105.5 123.9 73.5 81.2 -84.0 34 34 A K E - C 0 74A 31 -17,-2.4 2,-0.5 -2,-0.6 -17,-0.5 -0.882 9.0-152.5-100.3 114.9 76.7 81.6 -82.1 35 35 A I E C 0 73A 8 38,-3.7 38,-1.5 -2,-0.7 -19,-0.2 -0.773 360.0 360.0 -92.7 126.9 78.7 78.3 -82.0 36 36 A R 0 0 141 -21,-1.0 -1,-0.1 -2,-0.5 121,-0.0 -0.132 360.0 360.0 -46.0 360.0 81.0 77.8 -79.0 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 72 0, 0.0 34,-0.0 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 87.5 86.9 77.4 -78.2 39 42 A E + 0 0 151 33,-0.0 33,-0.1 0, 0.0 32,-0.1 0.164 360.0 32.4-165.2 17.6 90.1 78.5 -79.9 40 43 A G - 0 0 47 31,-0.2 31,-0.1 2,-0.0 32,-0.0 0.453 68.5-162.7-141.5 -66.1 90.5 76.1 -82.8 41 44 A V - 0 0 39 4,-0.0 5,-0.1 5,-0.0 108,-0.1 0.773 45.5 -75.6 69.7 117.0 87.4 74.7 -84.6 42 45 A P > - 0 0 69 0, 0.0 4,-1.0 0, 0.0 3,-0.1 0.020 40.1-126.4 -40.9 141.7 87.8 71.6 -86.8 43 46 A S H > S+ 0 0 105 1,-0.2 4,-0.7 2,-0.2 3,-0.4 0.980 108.4 35.6 -56.7 -65.9 89.5 72.2 -90.1 44 47 A T H > S+ 0 0 75 1,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.574 103.1 85.0 -67.5 -8.1 86.9 70.6 -92.4 45 48 A A H > S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.982 92.3 37.3 -58.5 -65.5 84.2 71.9 -90.0 46 49 A I H X S+ 0 0 58 -4,-1.0 4,-1.8 -3,-0.4 -1,-0.2 0.799 118.6 55.0 -60.1 -25.8 83.7 75.4 -91.3 47 50 A R H X S+ 0 0 174 -4,-0.7 4,-1.4 2,-0.2 -1,-0.2 0.947 110.4 42.6 -71.2 -48.7 84.2 74.0 -94.8 48 51 A E H X S+ 0 0 64 -4,-3.2 4,-0.7 1,-0.2 -2,-0.2 0.904 116.3 48.4 -63.2 -43.4 81.4 71.4 -94.4 49 52 A I H >< S+ 0 0 1 -4,-2.9 3,-1.0 1,-0.2 4,-0.3 0.880 106.8 56.6 -65.3 -38.5 79.1 73.9 -92.7 50 53 A S H >< S+ 0 0 32 -4,-1.8 3,-1.6 -5,-0.3 -1,-0.2 0.834 98.4 61.9 -62.7 -31.6 79.8 76.4 -95.5 51 54 A L H >< S+ 0 0 109 -4,-1.4 3,-1.8 1,-0.3 4,-0.3 0.804 90.4 68.9 -64.0 -28.0 78.6 73.8 -98.0 52 55 A L G X< S+ 0 0 25 -3,-1.0 3,-1.1 -4,-0.7 11,-0.4 0.658 80.4 76.8 -65.4 -16.6 75.2 73.9 -96.3 53 56 A K G < S+ 0 0 63 -3,-1.6 -1,-0.3 -4,-0.3 -2,-0.2 0.729 88.3 59.2 -65.7 -20.6 74.8 77.5 -97.6 54 57 A E G < S+ 0 0 149 -3,-1.8 2,-0.4 -4,-0.2 -1,-0.2 0.663 79.3 108.9 -81.4 -16.2 74.0 75.8 -101.0 55 58 A L < + 0 0 19 -3,-1.1 2,-0.4 -4,-0.3 8,-0.4 -0.452 43.9 172.9 -64.2 116.2 71.0 73.9 -99.5 56 59 A N + 0 0 119 -2,-0.4 5,-0.1 6,-0.1 -3,-0.0 -0.941 13.9 135.6-132.9 114.0 67.8 75.5 -100.8 57 60 A H > - 0 0 30 3,-0.5 3,-2.0 -2,-0.4 54,-0.0 -0.981 58.4-119.4-152.8 143.0 64.5 73.9 -100.1 58 61 A P T 3 S+ 0 0 86 0, 0.0 80,-0.1 0, 0.0 4,-0.1 0.722 114.4 47.6 -57.7 -19.5 61.2 75.3 -99.0 59 62 A N T 3 S+ 0 0 5 80,-0.1 81,-2.6 48,-0.1 2,-0.5 0.169 97.0 80.5-110.1 19.9 61.3 73.3 -95.8 60 63 A I B < S-e 140 0B 8 -3,-2.0 -3,-0.5 79,-0.3 81,-0.2 -0.992 85.2-117.0-125.7 125.9 64.8 74.1 -94.8 61 64 A V - 0 0 8 79,-2.8 2,-0.2 -2,-0.5 81,-0.2 -0.425 41.0-111.3 -60.8 126.9 65.7 77.3 -93.0 62 65 A K - 0 0 54 -2,-0.2 16,-2.1 -4,-0.1 2,-0.8 -0.433 19.9-145.1 -65.8 126.4 68.1 79.2 -95.3 63 66 A L E +D 77 0A 9 -8,-0.4 14,-0.2 -11,-0.4 3,-0.1 -0.856 20.9 179.5 -92.5 110.6 71.6 79.4 -94.0 64 67 A L E - 0 0 60 12,-2.6 2,-0.3 -2,-0.8 13,-0.2 0.857 58.0 -0.7 -82.0 -38.4 72.7 82.8 -95.3 65 68 A D E -D 76 0A 81 11,-1.6 11,-2.8 2,-0.0 2,-0.4 -0.995 44.9-155.1-154.7 156.0 76.2 83.0 -93.9 66 69 A V E -D 75 0A 21 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.933 26.2-174.6-134.0 105.3 78.9 81.2 -91.9 67 70 A I E -D 74 0A 47 7,-2.6 7,-3.1 -2,-0.4 2,-0.6 -0.889 15.6-160.4-111.3 135.4 81.4 83.6 -90.3 68 71 A H E +D 73 0A 92 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.942 31.2 146.2-113.6 110.2 84.5 82.8 -88.4 69 72 A T E > +D 72 0A 41 3,-1.9 3,-3.4 -2,-0.6 -2,-0.0 -0.991 62.5 7.4-144.1 149.2 85.7 85.6 -86.2 70 73 A E T 3 S- 0 0 140 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.847 126.9 -66.0 47.5 36.9 87.5 85.9 -82.8 71 74 A N T 3 S+ 0 0 94 1,-0.2 -1,-0.3 -32,-0.1 2,-0.3 0.603 115.1 117.5 63.3 10.5 87.8 82.1 -83.0 72 75 A K E < - D 0 69A 45 -3,-3.4 -3,-1.9 -33,-0.1 2,-0.5 -0.725 60.8-133.2-106.4 157.9 84.0 82.0 -82.7 73 76 A L E -CD 35 68A 3 -38,-1.5 -38,-3.7 -2,-0.3 2,-0.5 -0.951 18.3-169.8-117.9 123.1 81.5 80.6 -85.3 74 77 A Y E -CD 34 67A 30 -7,-3.1 -7,-2.6 -2,-0.5 2,-0.5 -0.927 6.2-164.3-114.2 130.1 78.4 82.5 -86.4 75 78 A L E -CD 33 66A 2 -42,-2.8 -42,-2.9 -2,-0.5 2,-0.6 -0.958 9.3-155.7-111.2 125.3 75.6 81.1 -88.5 76 79 A V E -CD 32 65A 13 -11,-2.8 -12,-2.6 -2,-0.5 -11,-1.6 -0.921 18.2-176.9-104.9 118.3 73.3 83.7 -90.0 77 80 A F E -CD 31 63A 16 -46,-3.3 -46,-2.5 -2,-0.6 -14,-0.2 -0.782 35.1-101.1-114.0 154.4 69.9 82.2 -90.9 78 81 A E E -C 30 0A 55 -16,-2.1 2,-0.5 -2,-0.3 -48,-0.2 -0.459 51.6-113.5 -65.5 149.1 66.8 83.6 -92.5 79 82 A F - 0 0 53 -50,-0.7 2,-0.3 -2,-0.1 -1,-0.1 -0.772 30.5-170.1 -95.5 128.2 64.4 84.5 -89.6 80 83 A L - 0 0 15 -2,-0.5 53,-0.1 1,-0.1 3,-0.1 -0.835 26.7-124.1-108.8 154.8 61.1 82.6 -89.1 81 84 A H S S+ 0 0 69 51,-0.4 2,-0.3 -2,-0.3 52,-0.2 0.714 78.2 14.6 -80.1 -19.5 58.7 83.9 -86.6 82 85 A Q E -F 132 0B 11 50,-1.4 50,-3.4 211,-0.0 2,-0.2 -0.996 62.3-130.3-155.0 148.1 58.0 81.1 -84.2 83 86 A D E > -F 131 0B 42 -2,-0.3 4,-2.0 48,-0.2 48,-0.2 -0.608 29.9-116.8 -94.2 157.2 59.4 77.7 -83.2 84 87 A L H > S+ 0 0 0 46,-2.7 4,-2.8 43,-1.0 44,-0.2 0.809 111.5 59.3 -63.9 -31.4 57.2 74.6 -83.0 85 88 A K H > S+ 0 0 66 42,-0.7 4,-2.6 45,-0.3 -1,-0.2 0.956 108.6 44.3 -61.6 -49.7 57.8 74.1 -79.2 86 89 A K H > S+ 0 0 110 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.913 114.8 49.2 -60.2 -43.8 56.3 77.6 -78.5 87 90 A F H X S+ 0 0 7 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.900 110.5 50.9 -63.9 -40.4 53.5 76.9 -80.9 88 91 A M H < S+ 0 0 15 -4,-2.8 3,-0.3 2,-0.2 -2,-0.2 0.936 111.8 46.4 -63.6 -44.3 52.8 73.5 -79.3 89 92 A D H >< S+ 0 0 90 -4,-2.6 3,-1.3 1,-0.2 4,-0.2 0.902 112.0 51.9 -62.8 -40.0 52.7 75.1 -75.9 90 93 A A H 3< S+ 0 0 71 -4,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.748 114.0 43.7 -67.1 -24.9 50.5 77.8 -77.2 91 94 A S T 3X S+ 0 0 14 -4,-1.4 4,-3.7 -3,-0.3 -1,-0.3 0.249 82.2 108.9-102.9 10.9 48.1 75.2 -78.7 92 95 A A T <4 S+ 0 0 46 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.1 0.766 76.7 49.1 -60.5 -29.7 48.2 73.0 -75.5 93 96 A L T 4 S+ 0 0 172 -3,-0.3 -1,-0.2 -4,-0.2 -2,-0.1 0.875 130.0 17.6 -78.9 -38.1 44.6 73.7 -74.5 94 97 A T T 4 S- 0 0 112 -4,-0.2 -2,-0.2 -3,-0.2 -1,-0.1 0.711 103.0-131.1-105.3 -28.3 43.0 73.1 -77.8 95 98 A G < - 0 0 6 -4,-3.7 -3,-0.1 -7,-0.2 99,-0.1 0.082 32.2 -70.9 89.1 153.2 45.6 71.1 -79.7 96 99 A I - 0 0 12 97,-0.6 5,-0.1 1,-0.1 -8,-0.0 -0.673 61.3-105.2 -78.5 129.7 47.0 71.6 -83.2 97 100 A P >> - 0 0 80 0, 0.0 4,-2.2 0, 0.0 3,-1.2 -0.310 26.3-120.8 -58.0 139.8 44.3 70.7 -85.7 98 101 A L H 3> S+ 0 0 68 1,-0.3 4,-3.1 2,-0.2 5,-0.3 0.863 111.2 57.0 -50.3 -42.8 45.0 67.3 -87.3 99 102 A P H 3> S+ 0 0 67 0, 0.0 4,-1.8 0, 0.0 188,-0.4 0.865 110.5 45.3 -60.3 -31.2 45.1 68.8 -90.9 100 103 A L H <> S+ 0 0 3 -3,-1.2 4,-2.7 2,-0.2 -2,-0.2 0.871 111.7 51.1 -76.7 -40.2 47.8 71.2 -89.7 101 104 A I H X S+ 0 0 5 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.928 112.1 48.1 -60.5 -45.0 49.7 68.5 -87.9 102 105 A K H X S+ 0 0 14 -4,-3.1 4,-2.8 -5,-0.2 -2,-0.2 0.912 111.1 50.7 -62.2 -43.2 49.5 66.4 -91.1 103 106 A S H X S+ 0 0 3 -4,-1.8 4,-2.6 -5,-0.3 -2,-0.2 0.926 111.9 46.7 -60.1 -47.1 50.7 69.4 -93.2 104 107 A Y H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.931 112.7 48.8 -63.2 -45.4 53.6 70.0 -90.9 105 108 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.938 111.9 49.9 -60.3 -44.7 54.7 66.3 -90.9 106 109 A F H X S+ 0 0 52 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.936 113.7 44.9 -58.6 -48.2 54.4 66.2 -94.7 107 110 A Q H X S+ 0 0 14 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.898 111.9 52.2 -64.2 -40.4 56.5 69.3 -95.1 108 111 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.886 108.9 50.4 -64.1 -38.3 59.1 68.1 -92.6 109 112 A L H X S+ 0 0 0 -4,-2.5 4,-3.4 2,-0.2 -1,-0.2 0.890 108.7 52.4 -66.1 -38.2 59.4 64.8 -94.4 110 113 A Q H X S+ 0 0 60 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.932 110.6 48.2 -62.8 -42.9 59.9 66.7 -97.7 111 114 A G H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.898 114.7 44.4 -64.1 -42.1 62.7 68.7 -96.0 112 115 A L H X S+ 0 0 0 -4,-2.5 4,-3.2 2,-0.2 5,-0.3 0.929 110.0 55.1 -68.5 -42.9 64.3 65.6 -94.6 113 116 A A H X S+ 0 0 24 -4,-3.4 4,-1.7 1,-0.2 -2,-0.2 0.917 110.7 48.4 -53.5 -43.2 63.9 63.7 -97.9 114 117 A F H X S+ 0 0 39 -4,-2.2 4,-1.0 -5,-0.2 -2,-0.2 0.971 114.2 42.6 -61.8 -55.8 65.8 66.6 -99.5 115 118 A C H ><>S+ 0 0 0 -4,-2.3 5,-2.9 1,-0.2 3,-0.7 0.901 114.6 50.5 -58.8 -45.1 68.7 66.7 -97.0 116 119 A H H ><5S+ 0 0 25 -4,-3.2 3,-1.4 1,-0.3 -1,-0.2 0.821 106.6 54.4 -64.2 -33.1 69.1 63.0 -96.9 117 120 A S H 3<5S+ 0 0 83 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.718 109.8 49.1 -72.8 -20.1 69.2 62.8 -100.7 118 121 A H T <<5S- 0 0 105 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.163 122.6-110.3-101.5 15.5 72.0 65.3 -100.4 119 122 A R T < 5S+ 0 0 152 -3,-1.4 2,-0.5 1,-0.2 -3,-0.2 0.854 75.1 135.9 58.7 39.5 73.7 63.2 -97.7 120 123 A V < - 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