==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 22-MAR-11 2YDJ . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.A.READ,J.BREED,H.HAYE,E.MCCALL,S.ROWSELL,A.VALLENTINE,A.WH . 507 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25339.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 346 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 97 19.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.2 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 . 39 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 132 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 2 0 2 1 0 3 0 0 0 0 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 5 5 2 0 0 7 0 1 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 . 3 0 2 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 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 8 A D 0 0 111 0, 0.0 21,-1.7 0, 0.0 22,-0.4 0.000 360.0 360.0 360.0 -68.7 10.7 0.3 25.4 2 9 A W E -A 21 0A 43 19,-0.2 2,-0.5 20,-0.1 19,-0.2 -0.931 360.0-139.7-125.6 140.0 11.0 -0.7 29.0 3 10 A D E -A 20 0A 65 17,-2.7 17,-2.6 -2,-0.4 2,-0.8 -0.915 17.8-136.3 -98.5 125.4 13.5 -2.9 30.8 4 11 A L E +A 19 0A 93 -2,-0.5 15,-0.2 15,-0.2 3,-0.1 -0.745 29.2 175.9 -81.7 112.9 12.0 -5.2 33.5 5 12 A V E - 0 0 79 13,-3.0 2,-0.3 -2,-0.8 -1,-0.2 0.875 51.2 -22.7 -95.5 -44.9 14.5 -4.7 36.3 6 13 A Q E -A 18 0A 110 12,-1.0 12,-2.7 0, 0.0 2,-0.4 -0.986 63.5 -90.6-166.1 162.0 13.1 -6.8 39.1 7 14 A T E +A 17 0A 60 -2,-0.3 10,-0.3 10,-0.2 3,-0.1 -0.600 27.5 179.4 -77.4 124.9 10.0 -8.4 40.7 8 15 A L E S- 0 0 71 8,-3.5 2,-0.3 -2,-0.4 9,-0.2 0.691 72.4 -8.7 -95.2 -28.4 8.2 -6.2 43.2 9 16 A G E -A 16 0A 22 7,-1.7 7,-2.8 2,-0.0 -1,-0.4 -0.964 56.2-162.7-162.4 158.0 5.6 -8.8 43.9 10 17 A E E +A 15 0A 151 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.996 25.7 131.0-140.5 141.5 4.3 -12.3 42.8 11 18 A G E > S-A 14 0A 38 3,-2.9 3,-1.5 -2,-0.3 -2,-0.0 -0.961 70.4 -73.8-166.4-177.8 1.0 -14.1 43.5 12 19 A A T 3 S+ 0 0 121 1,-0.3 3,-0.1 -2,-0.3 -1,-0.0 0.808 126.5 64.3 -56.9 -30.1 -2.0 -16.1 42.0 13 20 A Y T 3 S- 0 0 100 1,-0.2 2,-0.3 20,-0.1 -1,-0.3 0.813 120.6-105.2 -58.2 -33.0 -3.1 -12.7 40.7 14 21 A G E < -A 11 0A 21 -3,-1.5 -3,-2.9 19,-0.1 2,-0.3 -0.986 48.0 -63.0 140.8-132.3 0.1 -12.5 38.6 15 22 A E E -AB 10 32A 68 17,-1.9 17,-3.0 -2,-0.3 2,-0.4 -0.982 25.3-135.8-153.3 160.4 3.2 -10.4 39.2 16 23 A V E -AB 9 31A 29 -7,-2.8 -8,-3.5 -2,-0.3 -7,-1.7 -0.994 24.0-170.0-121.8 124.7 4.4 -6.8 39.6 17 24 A Q E -AB 7 30A 17 13,-2.7 13,-2.6 -2,-0.4 2,-0.6 -0.885 24.6-127.2-113.2 142.5 7.7 -5.7 37.9 18 25 A L E -AB 6 29A 19 -12,-2.7 -13,-3.0 -2,-0.4 -12,-1.0 -0.822 32.8-164.4 -78.2 124.0 9.7 -2.6 38.2 19 26 A A E -AB 4 28A 0 9,-3.0 9,-2.4 -2,-0.6 2,-0.4 -0.899 5.9-160.4-115.4 141.0 10.2 -1.4 34.6 20 27 A V E -AB 3 27A 32 -17,-2.6 -17,-2.7 -2,-0.4 7,-0.2 -0.990 25.5-113.2-128.8 128.7 12.8 1.2 33.7 21 28 A N E > -A 2 0A 14 5,-2.9 4,-1.8 -2,-0.4 -19,-0.2 -0.409 15.3-142.6 -70.6 129.3 12.7 3.2 30.5 22 29 A R T 4 S+ 0 0 122 -21,-1.7 -1,-0.1 -2,-0.2 -20,-0.1 0.775 97.7 28.7 -60.6 -32.8 15.5 2.4 28.1 23 30 A V T 4 S+ 0 0 26 -22,-0.4 -1,-0.2 3,-0.1 258,-0.2 0.889 132.8 25.2 -96.1 -50.1 15.9 6.1 27.0 24 31 A T T 4 S- 0 0 33 2,-0.1 -2,-0.2 288,-0.0 3,-0.1 0.517 89.2-128.4 -99.2 -10.3 14.7 8.4 29.9 25 32 A E < + 0 0 112 -4,-1.8 2,-0.1 1,-0.2 -3,-0.1 0.585 51.3 159.0 63.0 13.6 15.4 6.1 33.0 26 33 A E - 0 0 75 -6,-0.1 -5,-2.9 1,-0.0 2,-0.4 -0.453 32.7-140.6 -61.7 136.9 11.8 6.7 34.2 27 34 A A E +B 20 0A 40 -7,-0.2 45,-0.5 -2,-0.1 2,-0.3 -0.886 27.9 164.9-105.2 131.7 10.7 4.0 36.6 28 35 A V E -B 19 0A 2 -9,-2.4 -9,-3.0 -2,-0.4 2,-0.3 -0.930 35.1-115.5-134.6 161.5 7.1 2.6 36.5 29 36 A A E -BC 18 70A 9 41,-3.1 41,-3.1 -2,-0.3 2,-0.4 -0.751 24.7-159.4 -91.0 145.5 5.4 -0.5 38.0 30 37 A V E -BC 17 69A 2 -13,-2.6 -13,-2.7 -2,-0.3 2,-0.5 -0.959 3.5-156.6-128.8 112.2 4.0 -3.1 35.5 31 38 A K E -BC 16 68A 12 37,-2.3 37,-2.7 -2,-0.4 2,-0.5 -0.797 14.5-162.3 -84.3 125.3 1.3 -5.5 36.7 32 39 A I E +BC 15 67A 17 -17,-3.0 -17,-1.9 -2,-0.5 2,-0.4 -0.951 11.4 177.3-116.3 123.4 1.4 -8.6 34.5 33 40 A V E - C 0 66A 16 33,-2.1 33,-2.8 -2,-0.5 2,-0.7 -0.992 24.9-141.9-131.8 135.4 -1.5 -10.9 34.4 34 41 A D E C 0 65A 125 -2,-0.4 31,-0.2 31,-0.2 -2,-0.0 -0.858 360.0 360.0 -95.2 111.9 -2.2 -14.1 32.3 35 42 A M 0 0 94 29,-2.8 -1,-0.2 -2,-0.7 30,-0.1 0.990 360.0 360.0 -70.4 360.0 -5.8 -14.1 31.3 36 ! 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 37 51 A N > 0 0 172 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -47.5 -11.8 -9.3 35.6 38 52 A I H > + 0 0 22 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.835 360.0 59.3 -69.1 -35.0 -8.7 -7.6 34.3 39 53 A K H > S+ 0 0 91 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.898 107.8 46.1 -59.0 -40.3 -10.9 -5.7 31.7 40 54 A K H > S+ 0 0 83 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.901 109.1 53.5 -69.7 -44.1 -12.8 -4.2 34.6 41 55 A E H X S+ 0 0 12 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.912 112.5 45.6 -54.8 -44.2 -9.7 -3.3 36.6 42 56 A I H X S+ 0 0 9 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.955 111.8 52.1 -62.7 -48.7 -8.5 -1.5 33.5 43 57 A C H < S+ 0 0 86 -4,-2.5 4,-0.5 1,-0.2 -2,-0.2 0.914 113.7 43.0 -55.3 -47.8 -11.9 0.2 33.0 44 58 A I H >X S+ 0 0 0 -4,-3.1 3,-1.4 1,-0.2 4,-0.5 0.898 110.5 55.6 -64.2 -45.5 -12.0 1.4 36.6 45 59 A N H >< S+ 0 0 5 -4,-2.4 3,-1.7 1,-0.3 11,-0.3 0.912 100.9 59.6 -55.5 -42.0 -8.3 2.5 36.5 46 60 A K T 3< S+ 0 0 137 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.697 102.5 54.7 -59.5 -20.7 -9.1 4.7 33.4 47 61 A M T <4 S+ 0 0 81 -3,-1.4 2,-0.3 -4,-0.5 -1,-0.3 0.612 92.2 95.9 -84.1 -14.5 -11.7 6.6 35.6 48 62 A L << + 0 0 25 -3,-1.7 8,-0.3 -4,-0.5 2,-0.2 -0.631 32.2 155.5 -97.6 134.8 -9.3 7.5 38.3 49 63 A N + 0 0 121 -2,-0.3 2,-0.3 6,-0.1 5,-0.1 -0.671 30.6 117.7-149.7 96.3 -7.2 10.7 38.9 50 64 A H > - 0 0 57 3,-0.2 3,-1.2 -2,-0.2 53,-0.0 -0.981 63.0-122.7-155.7 152.5 -6.2 11.4 42.5 51 65 A E T 3 S+ 0 0 159 -2,-0.3 4,-0.1 1,-0.2 52,-0.1 0.632 111.1 53.1 -69.5 -22.0 -3.0 11.8 44.5 52 66 A N T 3 S+ 0 0 15 79,-0.1 80,-2.8 50,-0.1 2,-0.3 0.107 98.9 73.8-104.3 21.6 -4.0 9.0 46.9 53 67 A V B < S-e 132 0B 2 -3,-1.2 2,-0.3 78,-0.3 -3,-0.2 -0.979 95.8-100.2-128.1 142.8 -4.7 6.4 44.3 54 68 A V - 0 0 6 78,-3.2 2,-0.1 -2,-0.3 -6,-0.1 -0.471 47.8-118.6 -63.8 122.9 -2.0 4.5 42.3 55 69 A K - 0 0 94 -2,-0.3 16,-2.5 -4,-0.1 2,-0.5 -0.390 18.6-142.0 -70.9 139.4 -1.9 6.3 38.9 56 70 A F E +D 70 0A 32 -8,-0.3 14,-0.2 -11,-0.3 3,-0.1 -0.912 18.9 179.2-102.8 124.5 -2.8 4.3 35.8 57 71 A Y E - 0 0 103 12,-3.2 2,-0.3 -2,-0.5 13,-0.2 0.688 54.9 -78.5 -97.2 -25.5 -0.6 5.2 32.7 58 72 A G E -D 69 0A 21 11,-1.0 11,-2.8 2,-0.0 -1,-0.4 -0.907 42.7-112.5 151.4-173.7 -2.2 2.7 30.2 59 73 A H E -D 68 0A 61 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.968 9.8-151.8-149.6 164.3 -2.0 -0.9 29.2 60 74 A R E -D 67 0A 104 7,-2.1 7,-1.9 -2,-0.3 2,-0.7 -0.986 7.4-151.0-145.6 132.9 -0.9 -3.3 26.5 61 75 A R E -D 66 0A 150 -2,-0.3 2,-0.8 5,-0.2 5,-0.2 -0.897 11.7-179.3-107.6 107.7 -2.2 -6.8 25.5 62 76 A E E > -D 65 0A 135 3,-2.0 3,-1.4 -2,-0.7 2,-0.6 -0.854 69.6 -57.6-104.8 93.5 0.3 -9.1 24.0 63 77 A G T 3 S- 0 0 52 -2,-0.8 -2,-0.0 1,-0.2 0, 0.0 -0.628 120.2 -16.8 73.7-116.6 -1.8 -12.2 23.2 64 78 A N T 3 S+ 0 0 99 -2,-0.6 -29,-2.8 -29,-0.1 2,-0.5 0.271 117.9 96.0-102.0 6.9 -3.4 -13.4 26.5 65 79 A I E < -CD 34 62A 60 -3,-1.4 -3,-2.0 -31,-0.2 2,-0.4 -0.881 58.8-156.7-105.9 126.8 -1.0 -11.4 28.7 66 80 A Q E -CD 33 61A 11 -33,-2.8 -33,-2.1 -2,-0.5 2,-0.5 -0.839 3.1-163.5-101.7 136.8 -2.0 -8.0 30.0 67 81 A Y E -CD 32 60A 53 -7,-1.9 -7,-2.1 -2,-0.4 2,-0.5 -0.987 4.9-166.1-118.1 115.9 0.5 -5.3 31.1 68 82 A L E -CD 31 59A 0 -37,-2.7 -37,-2.3 -2,-0.5 2,-0.6 -0.926 13.5-143.5-103.6 124.0 -0.9 -2.5 33.2 69 83 A F E +CD 30 58A 23 -11,-2.8 -12,-3.2 -2,-0.5 -11,-1.0 -0.807 30.1 176.1 -94.5 119.5 1.5 0.5 33.5 70 84 A L E -CD 29 56A 18 -41,-3.1 -41,-3.1 -2,-0.6 -14,-0.2 -0.874 38.8 -87.9-131.4 150.7 1.2 1.9 37.0 71 85 A E - 0 0 25 -16,-2.5 2,-0.5 -2,-0.3 -43,-0.1 -0.395 48.5-122.4 -56.4 123.4 2.8 4.7 39.2 72 86 A Y - 0 0 67 -45,-0.5 2,-0.8 -2,-0.1 54,-0.3 -0.608 22.4-163.0 -74.4 121.9 5.8 3.2 40.9 73 87 A C > - 0 0 11 -2,-0.5 3,-2.0 52,-0.1 51,-0.3 -0.841 4.3-171.9-108.2 94.0 5.5 3.5 44.7 74 88 A S T 3 S+ 0 0 63 -2,-0.8 51,-0.2 1,-0.3 -1,-0.1 0.656 77.1 69.8 -68.6 -15.2 9.0 2.9 46.0 75 89 A G T 3 S- 0 0 18 49,-1.9 -1,-0.3 1,-0.2 50,-0.2 0.561 92.9-151.4 -76.6 -10.7 7.8 2.8 49.7 76 90 A G E < -F 124 0B 31 -3,-2.0 48,-2.2 48,-0.6 2,-0.2 -0.255 40.7 -11.7 75.0-159.4 6.1 -0.5 49.1 77 91 A E E > -F 123 0B 71 46,-0.2 3,-1.5 1,-0.1 4,-0.3 -0.567 51.0-132.9 -83.8 139.4 3.0 -1.9 50.9 78 92 A L G > S+ 0 0 0 44,-3.7 3,-2.6 41,-0.7 4,-0.5 0.860 105.0 72.9 -48.5 -38.9 1.6 -0.3 54.0 79 93 A F G > S+ 0 0 93 40,-1.5 3,-0.8 43,-0.3 -1,-0.3 0.776 90.9 55.0 -48.8 -37.0 1.6 -3.9 55.4 80 94 A D G < S+ 0 0 121 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.526 101.9 58.3 -80.7 -5.2 5.4 -3.9 55.7 81 95 A R G < S+ 0 0 83 -3,-2.6 2,-0.9 -4,-0.3 -1,-0.2 0.466 85.3 89.4 -95.0 -6.6 5.3 -0.7 57.9 82 96 A I S < S- 0 0 22 -3,-0.8 6,-0.2 -4,-0.5 105,-0.1 -0.824 74.4-145.9 -93.3 103.8 3.1 -2.4 60.5 83 97 A E B >> -H 87 0C 117 4,-2.5 4,-3.4 -2,-0.9 3,-2.5 -0.559 32.7-100.2 -72.5 124.9 5.4 -4.0 63.0 84 98 A P T 34 S- 0 0 102 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.169 100.7 -2.9 -52.8 129.0 3.8 -7.3 64.3 85 99 A D T 34 S+ 0 0 98 105,-3.0 105,-0.2 1,-0.1 106,-0.1 0.466 136.8 55.7 64.6 9.9 2.1 -6.8 67.7 86 100 A I T <4 S- 0 0 96 -3,-2.5 2,-0.6 104,-0.2 104,-0.3 0.598 77.0-167.1-128.8 -47.8 3.3 -3.2 67.9 87 101 A G B < -H 83 0C 2 -4,-3.4 -4,-2.5 102,-0.3 101,-0.2 -0.793 40.3 -62.4 92.3-120.5 2.1 -1.3 64.8 88 102 A M - 0 0 22 99,-1.3 5,-0.1 -2,-0.6 -6,-0.1 -0.959 66.1 -58.1-157.0 167.4 3.8 2.0 64.3 89 103 A P >> - 0 0 83 0, 0.0 4,-1.9 0, 0.0 3,-0.9 -0.262 52.5-119.6 -56.6 139.1 4.1 5.4 66.0 90 104 A E H 3> S+ 0 0 50 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.835 110.7 55.1 -48.9 -42.6 0.6 7.0 66.6 91 105 A P H 3> S+ 0 0 57 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.853 107.5 48.8 -63.0 -34.4 1.4 10.1 64.4 92 106 A D H <> S+ 0 0 78 -3,-0.9 4,-2.7 2,-0.2 5,-0.2 0.898 110.4 52.7 -69.2 -40.1 2.4 8.0 61.4 93 107 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.898 109.8 48.3 -59.3 -44.4 -0.8 6.0 61.8 94 108 A Q H X S+ 0 0 15 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.892 112.1 48.3 -63.9 -44.0 -2.9 9.2 61.9 95 109 A R H X S+ 0 0 85 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.944 112.0 47.9 -64.8 -49.4 -1.2 10.6 58.8 96 110 A F H X S+ 0 0 8 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.901 111.7 52.5 -56.6 -38.9 -1.7 7.4 56.8 97 111 A F H X S+ 0 0 0 -4,-2.0 4,-3.0 -5,-0.2 -2,-0.2 0.908 106.5 51.6 -68.2 -42.0 -5.3 7.3 57.9 98 112 A H H X S+ 0 0 57 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.893 113.4 45.7 -53.3 -43.2 -5.9 10.9 56.7 99 113 A Q H X S+ 0 0 25 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.899 110.8 51.8 -73.4 -40.8 -4.5 9.9 53.3 100 114 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.962 110.8 49.9 -56.6 -51.6 -6.5 6.7 53.2 101 115 A M H X S+ 0 0 0 -4,-3.0 4,-3.1 1,-0.2 5,-0.2 0.888 107.2 54.0 -53.9 -44.2 -9.6 8.7 53.9 102 116 A A H X S+ 0 0 31 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.920 111.1 45.8 -57.6 -44.5 -8.8 11.2 51.1 103 117 A G H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.909 114.2 46.9 -66.4 -44.2 -8.5 8.4 48.6 104 118 A V H X S+ 0 0 1 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.890 110.1 53.1 -66.5 -42.4 -11.7 6.7 49.7 105 119 A V H X S+ 0 0 58 -4,-3.1 4,-2.1 -5,-0.2 -1,-0.2 0.902 110.4 49.3 -57.2 -39.9 -13.6 10.0 49.7 106 120 A Y H X S+ 0 0 46 -4,-1.9 4,-1.1 -5,-0.2 -2,-0.2 0.940 112.6 45.8 -66.2 -47.9 -12.4 10.5 46.2 107 121 A L H ><>S+ 0 0 1 -4,-2.4 5,-2.8 1,-0.2 3,-0.6 0.923 113.6 48.5 -60.1 -47.5 -13.5 7.0 45.0 108 122 A H H ><5S+ 0 0 7 -4,-2.8 3,-1.8 1,-0.2 -1,-0.2 0.887 104.7 60.6 -62.5 -39.2 -16.9 7.2 46.7 109 123 A G H 3<5S+ 0 0 58 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.804 108.5 43.7 -56.2 -32.4 -17.4 10.7 45.1 110 124 A I T <<5S- 0 0 60 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.225 123.3-103.9 -99.4 14.3 -17.2 9.1 41.7 111 125 A G T < 5S+ 0 0 0 -3,-1.8 30,-2.6 1,-0.2 31,-0.9 0.728 78.1 131.9 75.3 25.0 -19.4 6.1 42.6 112 126 A I E < -I 140 0D 0 -5,-2.8 2,-0.4 28,-0.2 -1,-0.2 -0.910 37.1-166.5-112.6 132.7 -16.5 3.6 42.9 113 127 A T E -I 139 0D 0 26,-2.5 26,-1.9 -2,-0.4 60,-0.1 -0.967 10.8-155.4-114.9 136.8 -16.1 1.2 45.9 114 128 A H - 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0 0 0 -2,-0.1 3,-1.4 1,-0.1 4,-0.5 -0.403 25.2-117.9 -68.6 150.0 -17.8 -5.7 57.5 162 176 A P H >> S+ 0 0 3 0, 0.0 4,-1.5 0, 0.0 3,-1.1 0.828 109.8 65.0 -63.7 -32.2 -20.3 -7.9 59.4 163 177 A E H 3> S+ 0 0 5 71,-0.3 4,-2.6 1,-0.3 6,-0.0 0.753 90.1 68.2 -60.7 -26.2 -23.2 -7.0 57.1 164 178 A L H <4 S+ 0 0 10 -3,-1.4 -1,-0.3 1,-0.2 6,-0.0 0.871 108.4 36.7 -59.1 -38.1 -21.4 -8.7 54.2 165 179 A L H << S+ 0 0 70 -3,-1.1 -2,-0.2 -4,-0.5 -1,-0.2 0.830 125.6 37.4 -79.5 -35.5 -21.9 -12.0 56.0 166 180 A K H < S+ 0 0 92 -4,-1.5 2,-0.3 3,-0.0 -2,-0.2 0.773 102.9 66.2 -96.3 -31.3 -25.4 -11.4 57.4 167 181 A R < - 0 0 161 -4,-2.6 3,-0.1 -5,-0.2 0, 0.0 -0.689 69.2-133.5-106.1 150.3 -27.4 -9.4 54.9 168 182 A R S S- 0 0 198 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.841 94.5 -2.4 -67.8 -36.2 -28.7 -10.3 51.5 169 183 A E S S- 0 0 64 -6,-0.0 2,-0.3 -3,-0.0 -18,-0.2 -0.979 70.4-174.9-153.9 169.4 -27.5 -6.9 50.2 170 184 A F B -K 150 0F 13 -20,-2.1 -20,-2.5 -2,-0.3 2,-0.1 -0.988 33.5 -85.5-163.9 151.9 -25.8 -3.9 51.7 171 185 A H > - 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0 0 35 -2,-2.1 6,-0.1 -3,-0.3 -3,-0.1 -0.894 49.3-144.2-104.3 125.1 -20.1 -0.5 64.7 234 248 A E S S+ 0 0 78 -2,-0.5 -71,-0.3 1,-0.1 -1,-0.1 0.889 84.8 71.0 -62.0 -43.4 -22.0 -3.7 63.7 235 249 A N S >> S- 0 0 88 1,-0.2 3,-1.4 -73,-0.1 4,-0.7 -0.670 73.8-153.4 -79.5 111.3 -25.1 -2.0 62.4 236 250 A P T 34 S+ 0 0 34 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.757 92.1 58.6 -61.6 -25.7 -24.0 -0.2 59.2 237 251 A S T 34 S+ 0 0 108 1,-0.2 -2,-0.0 -3,-0.0 -3,-0.0 0.767 110.5 41.6 -73.6 -26.5 -26.8 2.4 59.5 238 252 A A T <4 S+ 0 0 70 -3,-1.4 -1,-0.2 2,-0.1 2,-0.1 0.421 93.5 113.0 -95.8 1.4 -25.5 3.5 62.9 239 253 A R S < S- 0 0 11 -4,-0.7 -8,-0.2 -3,-0.3 -9,-0.1 -0.476 78.9 -99.1 -73.9 144.6 -21.9 3.3 61.7 240 254 A I - 0 0 20 -10,-1.9 2,-0.2 -2,-0.1 -1,-0.1 -0.338 35.0-138.6 -65.1 141.2 -19.9 6.6 61.4 241 255 A T > - 0 0 71 1,-0.1 4,-1.7 -3,-0.1 3,-0.4 -0.540 23.9-108.4 -94.4 164.5 -19.7 8.1 57.9 242 256 A I H > S+ 0 0 12 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.898 117.9 59.8 -66.5 -39.9 -16.6 9.7 56.5 243 257 A P H 4 S+ 0 0 87 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.877 111.9 41.4 -53.7 -32.9 -18.0 13.3 56.8 244 258 A D H >4 S+ 0 0 71 -3,-0.4 3,-0.7 2,-0.2 -2,-0.2 0.744 106.6 61.2 -88.1 -23.5 -18.3 12.6 60.5 245 259 A I H >< S+ 0 0 1 -4,-1.7 3,-1.8 1,-0.2 6,-0.2 0.890 98.2 59.9 -60.1 -38.2 -14.9 10.9 60.7 246 260 A K T 3< S+ 0 0 82 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.658 104.8 50.2 -66.1 -16.8 -13.5 14.2 59.5 247 261 A K T < S+ 0 0 154 -3,-0.7 -1,-0.3 -4,-0.2 -2,-0.2 0.339 82.3 121.8 -97.8 -0.3 -15.0 15.8 62.7 248 262 A D <> - 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0 0 0 1,-0.1 4,-0.9 -2,-0.1 3,-0.8 -0.472 23.0-118.1 -83.2 151.8 -9.0 20.4 1.6 417 176 B P H 3> S+ 0 0 3 0, 0.0 4,-1.4 0, 0.0 3,-0.5 0.839 111.9 59.4 -62.5 -33.5 -11.4 22.5 -0.4 418 177 B E H 3> S+ 0 0 6 71,-0.3 4,-2.7 1,-0.2 12,-0.0 0.834 95.3 63.7 -61.7 -35.8 -14.4 21.6 2.0 419 178 B L H <4 S+ 0 0 10 -3,-0.8 -1,-0.2 1,-0.2 6,-0.0 0.895 109.9 39.8 -53.8 -42.3 -12.4 23.2 4.9 420 179 B L H < S+ 0 0 53 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.2 0.801 127.7 30.1 -76.6 -31.6 -12.6 26.5 3.1 421 180 B K H < S+ 0 0 87 -4,-1.4 -2,-0.2 3,-0.0 2,-0.2 0.823 101.6 71.7-104.3 -38.9 -16.2 26.3 1.8 422 181 B R S < S- 0 0 162 -4,-2.7 3,-0.1 -5,-0.2 0, 0.0 -0.513 70.9-130.8 -91.9 154.8 -18.4 24.2 4.0 423 182 B R S S- 0 0 190 1,-0.2 2,-0.3 -2,-0.2 -1,-0.1 0.912 94.0 -0.8 -71.3 -42.5 -19.8 25.2 7.4 424 183 B E S S- 0 0 72 -3,-0.0 2,-0.3 -18,-0.0 -1,-0.2 -0.962 73.2-173.1-143.1 165.5 -18.6 21.8 8.9 425 184 B F B -V 405 0L 15 -20,-2.2 -20,-2.5 -2,-0.3 2,-0.1 -0.980 32.6 -88.8-156.6 153.6 -16.9 18.8 7.4 426 185 B H > - 0 0 89 -2,-0.3 4,-0.6 -22,-0.2 -22,-0.1 -0.470 32.7-140.9 -70.5 141.7 -15.8 15.2 8.1 427 186 B A H >> S+ 0 0 1 -24,-0.3 4,-1.6 1,-0.2 3,-0.6 0.893 89.7 59.1 -73.3 -41.6 -12.3 15.0 9.6 428 187 B E H 3> S+ 0 0 65 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.897 102.0 51.1 -64.3 -43.3 -10.9 11.9 7.8 429 188 B P H 3> S+ 0 0 27 0, 0.0 4,-2.0 0, 0.0 -1,-0.3 0.782 106.1 58.3 -66.4 -21.6 -11.2 13.2 4.2 430 189 B V H S- 0 0 24 -2,-2.0 3,-2.2 1,-0.1 7,-0.3 -0.949 70.9-121.3-129.9 147.8 -10.3 27.5 -4.5 454 213 B D T 3 S+ 0 0 111 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.779 113.9 62.7 -58.3 -27.6 -12.0 28.2 -7.8 455 214 B S T 3 S+ 0 0 114 4,-0.1 2,-0.6 5,-0.0 -1,-0.3 0.523 86.7 85.3 -74.4 -9.1 -10.2 31.6 -7.8 456 215 B C S <> S- 0 0 17 -3,-2.2 4,-2.0 1,-0.1 3,-0.4 -0.892 71.0-154.0 -96.5 117.8 -6.9 29.7 -8.0 457 216 B Q H > S+ 0 0 128 -2,-0.6 4,-2.8 1,-0.2 5,-0.2 0.870 91.0 55.4 -59.7 -45.1 -6.1 28.9 -11.6 458 217 B E H > S+ 0 0 86 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.832 108.3 49.3 -59.4 -36.1 -4.0 25.9 -10.9 459 218 B Y H > S+ 0 0 1 -3,-0.4 4,-1.9 -6,-0.3 -1,-0.2 0.928 111.7 48.3 -70.6 -44.4 -6.8 24.3 -9.0 460 219 B S H X S+ 0 0 25 -4,-2.0 4,-1.5 -7,-0.3 -2,-0.2 0.890 110.4 52.6 -57.6 -42.8 -9.3 25.0 -11.8 461 220 B D H <>S+ 0 0 23 -4,-2.8 5,-2.5 1,-0.2 -1,-0.2 0.887 107.0 52.2 -62.0 -42.0 -6.8 23.5 -14.3 462 221 B W H ><5S+ 0 0 11 -4,-1.8 3,-1.5 1,-0.2 -1,-0.2 0.896 107.6 51.3 -61.5 -42.1 -6.5 20.3 -12.2 463 222 B K H 3<5S+ 0 0 73 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.800 106.9 54.6 -65.0 -29.2 -10.3 20.0 -12.2 464 223 B E T 3<5S- 0 0 113 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.239 119.7-114.5 -85.6 10.5 -10.2 20.4 -16.0 465 224 B K T < 5 + 0 0 136 -3,-1.5 2,-2.0 1,-0.2 -3,-0.2 0.739 57.9 159.8 67.3 29.9 -7.7 17.4 -16.1 466 225 B K > < + 0 0 61 -5,-2.5 3,-1.4 1,-0.2 -1,-0.2 -0.371 7.2 150.1 -85.9 63.8 -4.8 19.6 -17.4 467 226 B T T 3 + 0 0 36 -2,-2.0 -1,-0.2 1,-0.3 -5,-0.1 0.456 54.1 82.3 -82.3 -1.6 -2.0 17.2 -16.4 468 227 B Y T 3 S+ 0 0 154 -3,-0.2 -1,-0.3 4,-0.1 2,-0.2 0.587 84.9 81.9 -67.9 -11.4 0.3 18.3 -19.2 469 228 B L S X> S- 0 0 64 -3,-1.4 4,-1.5 1,-0.1 3,-0.6 -0.566 91.7 -56.3 -92.2 158.2 1.1 21.2 -16.8 470 229 B N T 34 S+ 0 0 86 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.482 114.8 18.4 -72.3 147.9 3.5 21.1 -13.8 471 230 B P T >> S+ 0 0 1 0, 0.0 3,-1.6 0, 0.0 4,-0.6 -0.998 123.1 56.6 -84.8 -3.1 3.8 19.4 -11.4 472 231 B W G X4 S+ 0 0 9 -3,-0.6 3,-1.0 1,-0.3 -2,-0.2 0.812 98.5 60.9 -64.2 -35.1 1.6 16.7 -13.0 473 232 B K G 3< S+ 0 0 136 -4,-1.5 -1,-0.3 1,-0.2 -3,-0.1 0.722 102.4 54.2 -61.6 -23.7 3.7 16.2 -16.1 474 233 B K G <4 S+ 0 0 72 -3,-1.6 2,-0.5 -5,-0.2 -1,-0.2 0.684 95.2 85.7 -81.0 -19.2 6.7 15.2 -13.8 475 234 B I S << S- 0 0 12 -3,-1.0 -31,-0.1 -4,-0.6 -35,-0.0 -0.719 84.6-119.4 -91.5 126.1 4.5 12.6 -12.2 476 235 B D > - 0 0 77 -2,-0.5 4,-2.1 1,-0.1 5,-0.2 -0.160 28.3-110.8 -55.3 154.2 4.3 9.1 -13.8 477 236 B S H > S+ 0 0 92 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.787 111.5 60.5 -63.7 -30.8 0.7 8.0 -14.9 478 237 B A H > S+ 0 0 27 2,-0.2 4,-1.1 1,-0.2 27,-0.3 0.979 113.0 33.7 -62.8 -59.1 0.4 5.3 -12.2 479 238 B P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.842 113.7 62.5 -65.9 -30.2 0.8 7.6 -9.2 480 239 B L H X S+ 0 0 20 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.883 100.2 54.0 -59.4 -36.9 -1.1 10.3 -11.1 481 240 B A H X S+ 0 0 50 -4,-1.8 4,-0.5 -3,-0.3 -1,-0.2 0.845 107.7 50.2 -66.5 -33.9 -4.1 7.9 -11.2 482 241 B L H >X S+ 0 0 0 -4,-1.1 4,-1.7 2,-0.2 3,-1.1 0.923 109.0 50.6 -66.7 -44.8 -3.9 7.6 -7.4 483 242 B L H 3X S+ 0 0 0 -4,-2.4 4,-3.3 1,-0.3 -2,-0.2 0.854 101.7 62.6 -63.7 -33.4 -3.8 11.4 -7.0 484 243 B H H 3< S+ 0 0 53 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.751 108.2 43.6 -60.9 -26.2 -6.9 11.8 -9.3 485 244 B K H << S+ 0 0 80 -3,-1.1 10,-1.7 -4,-0.5 3,-0.3 0.802 119.0 42.4 -88.3 -32.4 -8.8 9.7 -6.7 486 245 B I H < S+ 0 0 0 -4,-1.7 2,-1.9 1,-0.2 -2,-0.2 0.932 107.0 56.9 -80.2 -49.3 -7.3 11.6 -3.6 487 246 B L S < S+ 0 0 5 -4,-3.3 2,-0.4 -5,-0.1 -1,-0.2 -0.378 76.1 140.2 -85.8 60.3 -7.5 15.2 -4.8 488 247 B V - 0 0 38 -2,-1.9 6,-0.1 -3,-0.3 -3,-0.1 -0.899 51.4-140.2-105.0 129.7 -11.2 15.0 -5.5 489 248 B E S S+ 0 0 75 -2,-0.4 -71,-0.3 1,-0.1 -1,-0.1 0.905 86.0 69.5 -60.8 -48.4 -13.2 18.1 -4.5 490 249 B N >> - 0 0 93 1,-0.2 3,-1.2 -73,-0.1 4,-1.1 -0.634 69.8-157.0 -77.1 112.9 -16.3 16.4 -3.1 491 250 B P T 34 S+ 0 0 40 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.758 92.4 59.4 -65.7 -24.5 -15.2 14.7 0.1 492 251 B S T 34 S+ 0 0 114 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.822 112.9 39.9 -64.9 -31.2 -18.1 12.2 -0.1 493 252 B A T <4 S+ 0 0 71 -3,-1.2 -1,-0.2 2,-0.1 3,-0.1 0.544 93.2 110.7 -95.6 -10.0 -16.6 11.0 -3.4 494 253 B R S < S- 0 0 10 -4,-1.1 -8,-0.2 -6,-0.1 -9,-0.1 -0.353 80.0 -97.3 -66.0 146.9 -13.0 11.2 -2.3 495 254 B I - 0 0 23 -10,-1.7 2,-0.2 1,-0.1 -1,-0.1 -0.353 35.6-137.0 -67.3 140.5 -11.1 7.9 -1.9 496 255 B T >> - 0 0 75 -3,-0.1 4,-2.1 1,-0.1 3,-0.7 -0.574 25.0-107.1 -91.2 162.0 -10.9 6.5 1.6 497 256 B I H 3> S+ 0 0 11 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.907 118.5 59.0 -62.6 -41.2 -7.7 5.0 3.0 498 257 B P H 34 S+ 0 0 85 0, 0.0 4,-0.3 0, 0.0 -1,-0.3 0.863 110.8 43.8 -53.7 -32.6 -9.0 1.4 2.8 499 258 B D H X4 S+ 0 0 73 -3,-0.7 3,-0.9 2,-0.2 -2,-0.2 0.790 106.1 59.1 -83.6 -30.1 -9.4 2.0 -1.0 500 259 B I H >< S+ 0 0 0 -4,-2.1 3,-1.8 1,-0.2 6,-0.2 0.897 100.1 60.1 -56.2 -39.0 -6.0 3.7 -1.3 501 260 B K T 3< S+ 0 0 81 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.709 104.3 49.0 -61.5 -23.0 -4.7 0.4 0.1 502 261 B K T < S+ 0 0 157 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.2 0.348 84.2 125.1 -96.0 1.4 -6.2 -1.3 -3.0 503 262 B D <> - 0 0 5 -3,-1.8 4,-1.4 -4,-0.2 5,-0.1 -0.358 64.8-131.1 -67.4 141.8 -4.7 1.2 -5.5 504 263 B R T 4 S+ 0 0 217 1,-0.2 3,-0.3 2,-0.2 4,-0.2 0.920 106.3 43.3 -60.0 -46.6 -2.6 -0.3 -8.3 505 264 B W T >4 S+ 0 0 1 -27,-0.3 3,-1.6 1,-0.2 -1,-0.2 0.895 107.3 60.0 -68.6 -40.8 0.4 2.1 -7.8 506 265 B Y T 34 S+ 0 0 15 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.838 113.8 38.6 -51.7 -36.2 0.3 1.8 -4.0 507 266 B N T 3< S+ 0 0 97 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.313 89.9 117.8 -99.4 7.0 0.8 -2.0 -4.4 508 267 B K < - 0 0 91 -3,-1.6 2,-0.3 -4,-0.2 -3,-0.0 -0.629 68.3-122.5 -80.8 125.1 3.3 -1.7 -7.3 509 268 B P 0 0 123 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.525 360.0 360.0 -65.7 126.7 6.8 -3.1 -6.6 510 269 B L 0 0 84 -2,-0.3 -163,-0.1 -164,-0.1 -165,-0.0 0.532 360.0 360.0-129.2 360.0 9.4 -0.3 -7.1