==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 16-APR-13 4K77 . COMPND 2 MOLECULE: TYROSINE-PROTEIN KINASE JAK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.EIGENBROT,S.SHIA . 566 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27869.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 385 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 35 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 162 28.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.1 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 0 2 0 3 2 2 0 4 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 2 4 0 5 1 0 3 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 . 4 0 2 0 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 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 1 864 A E 0 0 257 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 179.5 -19.9 71.7 -4.1 2 865 A V - 0 0 123 3,-0.0 0, 0.0 2,-0.0 0, 0.0 -0.954 360.0-151.8-121.3 111.5 -16.3 70.6 -4.4 3 866 A D > - 0 0 93 -2,-0.5 3,-1.4 1,-0.1 0, 0.0 -0.727 5.6-158.1 -76.6 114.6 -14.8 68.3 -1.8 4 867 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.519 90.7 56.8 -77.8 -4.3 -11.0 69.1 -1.7 5 868 A T T 3 S+ 0 0 49 72,-0.1 73,-2.6 2,-0.0 2,-0.6 0.259 88.5 90.3-103.0 6.9 -10.2 65.7 -0.2 6 869 A H B < -a 78 0A 82 -3,-1.4 2,-0.6 71,-0.2 73,-0.2 -0.927 61.1-166.2-104.4 118.0 -11.9 63.9 -3.2 7 870 A F - 0 0 7 71,-3.0 73,-0.4 -2,-0.6 2,-0.3 -0.914 16.3-134.7-107.1 120.9 -9.5 63.2 -6.0 8 871 A E > - 0 0 75 -2,-0.6 3,-1.5 1,-0.1 4,-0.4 -0.577 11.4-135.1 -75.7 133.2 -11.0 62.2 -9.3 9 872 A K G > S+ 0 0 153 71,-0.3 3,-1.5 -2,-0.3 -1,-0.1 0.846 99.1 64.2 -56.8 -39.9 -9.2 59.2 -10.9 10 873 A R G 3 S+ 0 0 171 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.605 104.8 45.7 -62.5 -15.4 -9.1 60.9 -14.4 11 874 A F G < S+ 0 0 44 -3,-1.5 21,-3.2 1,-0.0 2,-1.0 0.442 86.5 100.5-105.0 -1.3 -6.8 63.7 -13.2 12 875 A L E < -B 31 0A 24 -3,-1.5 2,-0.6 -4,-0.4 19,-0.2 -0.740 56.1-168.2 -96.9 101.4 -4.4 61.5 -11.3 13 876 A K E -B 30 0A 108 17,-2.5 17,-2.5 -2,-1.0 2,-0.2 -0.809 16.2-132.1-101.6 120.1 -1.3 61.1 -13.4 14 877 A R E +B 29 0A 136 -2,-0.6 15,-0.3 15,-0.2 3,-0.1 -0.462 30.0 167.4 -71.6 132.4 1.3 58.5 -12.5 15 878 A I E - 0 0 72 13,-3.1 2,-0.3 1,-0.4 14,-0.2 0.770 58.5 -39.7-108.8 -50.8 4.9 59.7 -12.5 16 879 A R E -B 28 0A 118 12,-1.4 12,-3.1 0, 0.0 -1,-0.4 -0.984 60.5 -81.1-170.5 167.1 6.9 56.9 -10.7 17 880 A D E -B 27 0A 66 -2,-0.3 10,-0.2 10,-0.2 3,-0.1 -0.627 28.7-176.2 -81.5 139.5 7.0 54.4 -7.8 18 881 A L E - 0 0 52 8,-2.6 2,-0.3 1,-0.4 9,-0.2 0.726 63.9 -24.6-104.8 -36.6 8.1 55.8 -4.4 19 882 A G E -B 26 0A 36 7,-1.5 7,-2.6 2,-0.0 -1,-0.4 -0.949 56.2-126.9-174.1 163.5 8.1 52.6 -2.4 20 883 A E E -B 25 0A 126 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.792 14.3-176.1-119.1 152.7 6.7 49.0 -2.1 21 884 A G - 0 0 32 3,-1.5 -2,-0.0 -2,-0.3 5,-0.0 -0.794 43.8-103.2-129.1-179.4 5.0 46.9 0.5 22 885 A H S S+ 0 0 127 -2,-0.3 3,-0.1 1,-0.1 -1,-0.0 0.877 119.8 6.8 -73.4 -36.3 3.9 43.3 0.5 23 886 A F S S+ 0 0 68 1,-0.1 25,-2.0 24,-0.0 2,-0.3 0.490 130.4 51.7-121.1 -10.4 0.3 44.2 -0.1 24 887 A G E - C 0 47A 17 23,-0.2 -3,-1.5 2,-0.0 2,-0.3 -0.924 57.2-169.6-128.7 154.1 0.5 48.0 -0.6 25 888 A K E -BC 20 46A 43 21,-2.2 21,-2.2 -2,-0.3 2,-0.4 -0.992 13.1-141.4-141.5 151.1 2.5 50.4 -2.8 26 889 A V E -BC 19 45A 27 -7,-2.6 -8,-2.6 -2,-0.3 -7,-1.5 -0.940 18.4-171.6-116.3 133.3 3.0 54.1 -3.0 27 890 A E E -BC 17 44A 28 17,-3.0 17,-3.2 -2,-0.4 2,-0.5 -0.945 24.6-124.9-123.6 142.5 3.3 56.1 -6.2 28 891 A L E +BC 16 43A 4 -12,-3.1 -13,-3.1 -2,-0.4 -12,-1.4 -0.737 41.7 168.4 -76.8 126.7 4.2 59.6 -7.1 29 892 A C E -BC 14 42A 4 13,-2.5 13,-2.8 -2,-0.5 2,-0.5 -0.941 33.5-132.7-134.3 160.2 1.4 61.2 -9.1 30 893 A R E -BC 13 41A 46 -17,-2.5 -17,-2.5 -2,-0.3 2,-1.1 -0.977 16.4-142.4-110.3 120.6 0.5 64.7 -10.3 31 894 A Y E +B 12 0A 34 9,-2.6 9,-0.5 -2,-0.5 -19,-0.2 -0.736 31.1 175.2 -79.5 104.4 -3.1 65.6 -9.7 32 895 A D > + 0 0 15 -21,-3.2 3,-1.9 -2,-1.1 5,-0.1 -0.477 19.7 160.4-121.9 62.7 -3.5 67.5 -12.9 33 896 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.2 0, 0.0 -21,-0.1 0.664 82.9 50.9 -58.1 -17.4 -7.2 68.7 -13.4 34 897 A E T 3 S- 0 0 154 -3,-0.1 -2,-0.1 -23,-0.1 -23,-0.0 0.541 100.1-137.3 -96.7 -11.6 -6.0 71.4 -15.9 35 898 A G S < S+ 0 0 63 -3,-1.9 -3,-0.1 -24,-0.1 -4,-0.0 0.589 75.8 102.9 72.9 13.7 -3.9 68.9 -18.0 36 899 A D S S- 0 0 89 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.111 95.5-105.6-117.0 18.5 -0.9 71.2 -18.4 37 900 A N S S+ 0 0 101 -5,-0.1 -5,-0.0 1,-0.1 -6,-0.0 0.778 93.0 108.0 63.6 32.2 1.5 69.6 -15.9 38 901 A T + 0 0 86 2,-0.1 3,-0.1 -8,-0.0 -1,-0.1 0.455 47.3 115.7-111.2 -5.3 1.1 72.3 -13.2 39 902 A G S S- 0 0 14 1,-0.1 -7,-0.2 -9,-0.1 2,-0.1 -0.125 75.9 -84.9 -65.8 161.5 -0.9 70.3 -10.7 40 903 A E - 0 0 93 -9,-0.5 -9,-2.6 -10,-0.1 2,-0.4 -0.400 38.0-124.3 -73.1 139.2 0.3 69.4 -7.3 41 904 A Q E +C 30 0A 76 -11,-0.2 49,-0.6 -2,-0.1 2,-0.3 -0.692 35.4 179.9 -81.7 135.7 2.4 66.3 -6.8 42 905 A V E -CD 29 89A 0 -13,-2.8 -13,-2.5 -2,-0.4 2,-0.5 -0.937 30.8-119.2-135.8 151.4 0.9 63.8 -4.3 43 906 A A E -CD 28 88A 7 45,-2.7 45,-3.7 -2,-0.3 2,-0.5 -0.862 31.9-159.0 -91.5 129.3 1.9 60.4 -2.9 44 907 A V E -CD 27 87A 1 -17,-3.2 -17,-3.0 -2,-0.5 2,-0.5 -0.942 6.2-162.4-117.9 121.1 -0.7 57.8 -3.7 45 908 A K E +CD 26 86A 16 41,-3.4 41,-2.8 -2,-0.5 2,-0.3 -0.909 22.4 156.5-104.4 126.2 -1.1 54.6 -1.8 46 909 A S E -C 25 0A 13 -21,-2.2 -21,-2.2 -2,-0.5 2,-0.2 -0.830 39.7 -88.2-138.9 173.2 -3.1 51.7 -3.3 47 910 A L E -C 24 0A 51 37,-0.4 -23,-0.2 -2,-0.3 -24,-0.0 -0.573 29.4-129.2 -87.9 149.5 -3.5 48.0 -3.2 48 911 A K 0 0 76 -25,-2.0 -1,-0.0 -2,-0.2 -26,-0.0 -0.816 360.0 360.0 -93.7 133.7 -1.5 45.4 -5.2 49 912 A P 0 0 172 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.987 360.0 360.0 -74.7 360.0 -3.7 42.8 -7.0 50 ! 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 51 916 A G 0 0 116 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-169.8 -6.6 37.7 -1.4 52 917 A N + 0 0 125 1,-0.1 3,-0.0 -5,-0.0 0, 0.0 -0.952 360.0 164.4-121.0 134.9 -8.4 41.0 -0.5 53 918 A H > + 0 0 46 -2,-0.4 4,-1.5 -30,-0.1 3,-0.2 0.117 39.0 120.7-131.0 15.4 -7.1 43.7 1.9 54 919 A I H > S+ 0 0 43 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.869 74.8 58.5 -48.5 -41.8 -9.4 46.6 1.0 55 920 A A H > S+ 0 0 51 1,-0.2 4,-2.4 2,-0.2 3,-0.3 0.953 102.5 51.4 -55.9 -53.5 -10.6 46.7 4.6 56 921 A D H > S+ 0 0 63 1,-0.2 4,-2.5 -3,-0.2 -1,-0.2 0.843 109.8 50.0 -53.1 -41.6 -7.1 47.3 6.0 57 922 A L H X S+ 0 0 6 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.879 109.7 50.4 -68.4 -37.5 -6.5 50.2 3.7 58 923 A K H X S+ 0 0 104 -4,-2.0 4,-2.1 -3,-0.3 -2,-0.2 0.893 111.3 48.6 -65.6 -39.9 -9.8 51.8 4.6 59 924 A K H X S+ 0 0 101 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.946 111.5 50.0 -63.8 -46.2 -8.9 51.5 8.3 60 925 A E H X S+ 0 0 12 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.876 109.3 52.1 -60.0 -39.9 -5.5 53.0 7.6 61 926 A I H X S+ 0 0 6 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.910 109.2 49.3 -61.3 -43.0 -7.1 55.8 5.8 62 927 A E H X S+ 0 0 92 -4,-2.1 4,-0.7 1,-0.2 -2,-0.2 0.821 111.3 50.1 -69.8 -29.8 -9.4 56.5 8.7 63 928 A I H >< S+ 0 0 17 -4,-2.0 3,-0.7 2,-0.2 -2,-0.2 0.953 115.0 41.3 -68.4 -50.7 -6.5 56.5 11.1 64 929 A L H >< S+ 0 0 1 -4,-2.4 3,-1.6 1,-0.2 11,-0.4 0.841 105.9 64.8 -69.3 -33.1 -4.4 58.9 9.1 65 930 A R H 3< S+ 0 0 97 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.798 109.6 39.0 -60.7 -30.3 -7.3 61.1 8.3 66 931 A N T << S+ 0 0 67 -3,-0.7 2,-0.5 -4,-0.7 -1,-0.3 0.104 90.3 100.4-112.1 18.8 -7.6 62.0 12.0 67 932 A L < - 0 0 14 -3,-1.6 2,-0.5 6,-0.1 8,-0.3 -0.937 47.2-177.4 -98.1 127.6 -4.0 62.2 13.0 68 933 A Y + 0 0 165 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.953 26.8 123.6-125.9 108.1 -2.8 65.9 13.2 69 934 A H > - 0 0 53 -2,-0.5 3,-1.9 3,-0.3 -2,-0.0 -0.921 61.4-126.4-166.2 141.8 0.9 66.4 14.1 70 935 A E T 3 S+ 0 0 128 1,-0.3 4,-0.1 -2,-0.3 -1,-0.1 0.761 112.5 50.6 -66.1 -27.4 3.8 68.1 12.5 71 936 A N T 3 S+ 0 0 3 47,-0.1 80,-2.6 79,-0.1 2,-0.4 -0.020 98.2 81.8 -98.5 27.3 5.9 65.0 12.6 72 937 A I B < S-f 151 0B 3 -3,-1.9 -3,-0.3 78,-0.3 80,-0.2 -0.999 90.4-106.1-129.0 133.2 3.2 62.9 11.0 73 938 A V - 0 0 2 78,-2.8 2,-0.3 -2,-0.4 -6,-0.1 -0.230 42.7-107.7 -58.4 142.6 2.7 62.8 7.2 74 939 A K - 0 0 113 -4,-0.1 15,-2.1 -6,-0.1 2,-0.3 -0.561 19.3-137.7 -83.5 130.0 -0.3 64.8 6.0 75 940 A Y E + E 0 88A 48 -11,-0.4 13,-0.2 -2,-0.3 3,-0.1 -0.656 22.9 175.2 -73.9 136.1 -3.5 63.1 4.7 76 941 A K E - 0 0 63 11,-2.8 2,-0.3 1,-0.3 12,-0.2 0.656 47.3 -86.2-114.0 -32.0 -4.9 64.9 1.6 77 942 A G E - E 0 87A 0 10,-1.8 10,-2.7 -71,-0.0 -1,-0.3 -0.998 39.8 -72.9 161.8-156.7 -7.7 62.7 0.6 78 943 A I E -aE 6 86A 43 -73,-2.6 -71,-3.0 -2,-0.3 2,-0.4 -0.940 14.0-149.4-140.3 157.2 -9.0 59.7 -1.3 79 944 A C E - E 0 85A 5 6,-1.8 6,-2.5 -2,-0.3 2,-0.2 -0.999 31.0-173.1-125.7 130.1 -9.7 58.5 -4.8 80 945 A T E E 0 84A 62 -2,-0.4 -71,-0.3 -73,-0.4 4,-0.2 -0.774 360.0 360.0-129.1 168.0 -12.6 55.9 -5.2 81 946 A E 0 0 203 2,-1.5 -1,-0.1 -2,-0.2 3,-0.0 -0.058 360.0 360.0 -37.2 360.0 -14.4 53.6 -7.6 82 ! 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 83 951 A G 0 0 43 0, 0.0 -2,-1.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 120.9 -11.7 50.4 -4.9 84 952 A I E - E 0 80A 27 -4,-0.2 2,-0.4 -3,-0.0 -37,-0.4 -0.953 360.0-159.7-162.9 142.5 -9.9 53.1 -3.0 85 953 A K E - E 0 79A 59 -6,-2.5 -6,-1.8 -2,-0.3 2,-0.5 -0.985 18.3-134.9-125.8 136.0 -6.6 55.0 -3.0 86 954 A L E -DE 45 78A 0 -41,-2.8 -41,-3.4 -2,-0.4 2,-0.5 -0.795 18.6-154.1 -88.3 128.5 -5.1 57.0 -0.1 87 955 A I E +DE 44 77A 0 -10,-2.7 -11,-2.8 -2,-0.5 -10,-1.8 -0.923 19.8 172.0-108.6 120.1 -3.7 60.4 -1.2 88 956 A M E -DE 43 75A 6 -45,-3.7 -45,-2.7 -2,-0.5 -13,-0.2 -0.785 39.7 -85.0-118.4 163.5 -0.9 61.9 1.0 89 957 A E E -D 42 0A 27 -15,-2.1 2,-0.5 -2,-0.3 -47,-0.2 -0.368 44.8-121.5 -61.5 149.1 1.5 64.8 0.7 90 958 A F - 0 0 33 -49,-0.6 -49,-0.1 -61,-0.0 -1,-0.1 -0.859 19.3-163.7 -96.9 124.1 4.6 64.2 -1.3 91 959 A L > - 0 0 9 -2,-0.5 3,-2.4 1,-0.1 52,-0.2 -0.909 7.3-157.8-108.1 102.4 7.9 64.7 0.5 92 960 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 52,-0.1 0.700 86.6 64.4 -50.7 -29.4 10.6 64.9 -2.3 93 961 A S T 3 S- 0 0 48 50,-0.6 51,-0.1 1,-0.2 5,-0.1 0.626 93.0-157.1 -76.0 -12.8 13.5 64.0 -0.0 94 962 A G < - 0 0 19 -3,-2.4 49,-3.0 49,-0.2 -1,-0.2 -0.246 36.2 -24.6 72.6-159.4 11.9 60.5 0.5 95 963 A S B >> -G 142 0B 7 47,-0.3 4,-2.4 1,-0.1 3,-0.7 -0.291 62.0-104.0 -84.2 171.5 12.6 58.4 3.5 96 964 A L H 3> S+ 0 0 0 45,-2.0 4,-2.4 42,-1.0 43,-0.2 0.834 119.2 66.3 -59.2 -34.8 15.7 58.3 5.8 97 965 A K H 34 S+ 0 0 61 41,-0.5 -1,-0.2 44,-0.2 42,-0.1 0.829 114.1 28.9 -57.9 -35.7 16.7 55.1 4.0 98 966 A E H <4 S+ 0 0 103 -3,-0.7 4,-0.4 2,-0.1 -2,-0.2 0.770 124.5 46.4 -92.7 -32.8 17.3 57.2 0.8 99 967 A Y H >< S+ 0 0 14 -4,-2.4 3,-0.5 2,-0.1 4,-0.4 0.867 103.4 56.6 -86.1 -39.4 18.1 60.6 2.3 100 968 A L G >< S+ 0 0 0 -4,-2.4 3,-1.6 1,-0.2 4,-0.4 0.924 101.7 54.8 -63.9 -46.6 20.7 59.8 5.0 101 969 A P G 3 S+ 0 0 59 0, 0.0 3,-0.2 0, 0.0 -1,-0.2 0.780 114.7 42.5 -55.9 -27.6 23.3 58.0 2.8 102 970 A K G < S+ 0 0 171 -3,-0.5 -2,-0.2 -4,-0.4 -3,-0.1 0.336 117.3 44.2-102.1 0.5 23.4 61.0 0.5 103 971 A N X> + 0 0 31 -3,-1.6 4,-1.6 -4,-0.4 3,-1.4 0.120 64.5 123.9-136.8 26.5 23.5 63.7 3.1 104 972 A K T 34 S+ 0 0 112 -4,-0.4 -2,-0.1 1,-0.3 -1,-0.1 0.839 76.4 57.9 -53.5 -37.1 26.0 62.6 5.7 105 973 A N T 34 S+ 0 0 170 1,-0.2 -1,-0.3 -3,-0.1 3,-0.1 0.774 111.8 40.7 -66.5 -25.5 27.9 65.8 5.3 106 974 A K T <4 S+ 0 0 102 -3,-1.4 2,-0.8 1,-0.2 -1,-0.2 0.696 106.0 68.0 -96.0 -23.7 24.9 67.9 6.2 107 975 A I < + 0 0 0 -4,-1.6 -1,-0.2 -7,-0.2 2,-0.1 -0.835 62.6 174.5-111.1 98.8 23.5 65.8 9.1 108 976 A N > - 0 0 95 -2,-0.8 4,-2.2 -3,-0.1 3,-0.3 -0.319 51.4 -85.1 -92.8 178.3 25.7 65.7 12.2 109 977 A L H > S+ 0 0 55 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.864 126.4 56.7 -54.4 -39.7 25.0 64.2 15.6 110 978 A K H > S+ 0 0 108 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.934 109.3 44.8 -59.5 -47.9 23.0 67.2 16.7 111 979 A Q H > S+ 0 0 14 -3,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.861 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S+ 0 0 131 1,-0.3 -1,-0.3 5,-0.1 -2,-0.1 0.568 112.6 45.0 -73.9 -6.7 26.0 46.8 5.7 214 1082 A S G < S+ 0 0 33 -3,-1.3 -1,-0.3 -6,-0.1 -2,-0.2 0.225 85.5 130.0-114.7 11.7 25.1 48.2 9.2 215 1083 A S S <> S- 0 0 13 -3,-1.4 4,-2.9 -4,-0.1 5,-0.3 -0.348 72.2-111.9 -72.1 150.4 21.4 47.5 9.0 216 1084 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.851 119.8 48.5 -49.2 -42.6 19.6 45.7 11.9 217 1085 A M H > S+ 0 0 92 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.961 112.4 47.6 -61.5 -52.5 19.1 42.7 9.6 218 1086 A A H > S+ 0 0 33 -6,-0.3 4,-1.2 1,-0.2 -1,-0.2 0.908 116.0 44.6 -56.0 -45.2 22.7 42.6 8.4 219 1087 A L H X S+ 0 0 42 -4,-2.9 4,-1.8 2,-0.2 -1,-0.2 0.851 115.0 47.5 -69.9 -38.0 24.0 42.9 11.9 220 1088 A F H X S+ 0 0 9 -4,-2.4 4,-2.0 -5,-0.3 5,-0.3 0.908 108.0 53.4 -70.2 -44.1 21.7 40.4 13.4 221 1089 A L H X S+ 0 0 42 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.810 109.9 50.7 -62.6 -27.9 22.2 37.7 10.7 222 1090 A K H < S+ 0 0 188 -4,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.919 110.7 49.9 -70.1 -45.4 26.0 38.1 11.5 223 1091 A M 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1111 A G T < 5 + 0 0 39 -3,-1.7 -3,-0.2 1,-0.3 2,-0.2 0.539 68.8 147.7 83.6 7.8 21.1 39.8 26.6 244 1112 A K < + 0 0 105 -5,-1.7 -1,-0.3 3,-0.0 2,-0.3 -0.499 19.1 170.0 -71.4 143.5 22.8 40.3 23.2 245 1113 A R - 0 0 26 -2,-0.2 16,-0.0 -25,-0.0 -5,-0.0 -0.926 43.6 -69.0-145.8 167.9 21.9 43.5 21.4 246 1114 A L - 0 0 2 -2,-0.3 2,-0.1 1,-0.1 -26,-0.0 -0.369 61.2-112.2 -58.2 140.3 23.0 45.6 18.4 247 1115 A P - 0 0 66 0, 0.0 -1,-0.1 0, 0.0 -28,-0.0 -0.381 39.2 -80.8 -79.6 158.2 26.4 47.1 19.1 248 1116 A C - 0 0 49 1,-0.1 3,-0.1 -2,-0.1 6,-0.1 -0.314 52.3-114.2 -58.3 127.6 27.0 50.9 19.5 249 1117 A P > - 0 0 4 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.309 41.4 -87.7 -62.6 149.3 27.2 52.6 16.1 250 1118 A P T 3 S+ 0 0 98 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.308 113.7 13.1 -56.3 136.9 30.6 54.0 15.1 251 1119 A N T 3 S+ 0 0 167 1,-0.2 -142,-0.1 -3,-0.1 -3,-0.0 0.542 92.3 133.6 72.7 10.2 31.0 57.6 16.4 252 1120 A C < - 0 0 15 -3,-1.9 -1,-0.2 -4,-0.0 2,-0.0 -0.829 59.3-123.9 -93.0 121.4 28.0 57.3 18.7 253 1121 A P 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1131 A C T < S+ 0 0 0 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.625 104.8 57.0 -77.6 -16.9 14.6 50.9 24.6 264 1132 A W < + 0 0 7 -3,-1.2 2,-0.2 -4,-0.4 -2,-0.2 0.071 65.5 139.2-112.3 23.0 15.9 47.3 24.6 265 1133 A E - 0 0 91 -3,-0.5 6,-0.1 1,-0.1 5,-0.1 -0.520 57.2-129.6 -60.7 129.6 15.1 46.0 28.1 266 1134 A F S S+ 0 0 51 -2,-0.2 -83,-0.3 -26,-0.1 -1,-0.1 0.832 93.3 63.5 -54.7 -40.1 13.8 42.5 27.7 267 1135 A Q S > S- 0 0 106 1,-0.1 3,-1.4 -85,-0.1 4,-0.3 -0.793 81.6-139.0 -91.0 127.7 10.7 43.1 29.8 268 1136 A P G > S+ 0 0 24 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 0.841 100.4 55.6 -51.1 -42.6 8.3 45.7 28.4 269 1137 A S G 3 S+ 0 0 108 1,-0.3 -3,-0.1 -3,-0.0 -2,-0.0 0.674 102.7 57.8 -72.6 -16.2 7.6 47.4 31.7 270 1138 A N G < S+ 0 0 102 -3,-1.4 -1,-0.3 -5,-0.1 2,-0.1 0.427 87.7 102.3 -88.6 -2.2 11.3 48.0 32.3 271 1139 A R S < S- 0 0 22 -3,-1.5 -8,-0.2 -4,-0.3 -9,-0.1 -0.427 78.0-104.6 -81.7 157.8 11.8 50.0 29.1 272 1140 A T - 0 0 16 -10,-1.9 2,-0.2 -13,-0.2 -1,-0.1 -0.245 35.4-123.4 -67.8 165.3 12.0 53.8 28.9 273 1141 A S > - 0 0 59 1,-0.1 4,-1.8 -77,-0.1 5,-0.1 -0.585 22.6-106.7-100.9 173.0 9.0 55.8 27.6 274 1142 A F H > S+ 0 0 6 -2,-0.2 4,-2.5 2,-0.2 5,-0.1 0.919 119.9 51.5 -66.8 -42.5 8.8 58.2 24.7 275 1143 A Q H > S+ 0 0 89 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.887 109.4 50.7 -61.3 -38.2 8.6 61.2 27.0 276 1144 A N H > S+ 0 0 77 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.879 109.6 50.1 -68.7 -38.3 11.7 60.1 28.9 277 1145 A L H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 5,-0.3 0.929 108.2 54.2 -60.3 -45.8 13.6 59.6 25.6 278 1146 A I H X S+ 0 0 4 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.912 110.7 45.3 -55.8 -44.0 12.6 63.1 24.7 279 1147 A E H X S+ 0 0 112 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.885 111.9 52.2 -70.0 -38.8 14.0 64.5 27.9 280 1148 A G H X S+ 0 0 20 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.954 113.9 42.3 -57.0 -51.3 17.2 62.5 27.5 281 1149 A F H X S+ 0 0 0 -4,-2.9 4,-1.6 1,-0.2 3,-0.4 0.940 111.2 54.8 -64.0 -50.6 17.8 63.8 24.0 282 1150 A E H X S+ 0 0 88 -4,-2.5 4,-1.4 -5,-0.3 -1,-0.2 0.874 107.1 52.5 -48.1 -43.3 16.9 67.3 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41.2-105.0 5.7 31.8 7.3 515 1098 B Q G 3 S+ 0 0 67 -342,-0.6 -282,-0.3 1,-0.2 4,-0.3 0.611 128.1 57.4 -73.0 -15.4 8.7 32.7 9.5 516 1099 B M G <> S+ 0 0 4 -3,-3.4 4,-2.5 1,-0.2 5,-0.3 0.514 76.7 99.0 -93.7 -3.9 6.6 32.7 12.6 517 1100 B T H <> S+ 0 0 22 -3,-1.0 4,-2.0 -4,-0.3 -1,-0.2 0.858 83.6 45.9 -51.9 -47.2 5.4 29.1 12.2 518 1101 B V H > S+ 0 0 1 -288,-0.4 4,-3.0 -4,-0.3 -1,-0.2 0.901 111.1 52.1 -67.4 -42.8 8.0 27.6 14.6 519 1102 B T H > S+ 0 0 15 -4,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.931 112.4 46.0 -56.9 -46.9 7.3 30.2 17.3 520 1103 B R H X S+ 0 0 42 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.838 111.7 52.8 -67.4 -32.8 3.6 29.4 17.1 521 1104 B L H X S+ 0 0 2 -4,-2.0 4,-2.0 -5,-0.3 -2,-0.2 0.928 108.9 48.5 -65.5 -46.3 4.4 25.7 17.1 522 1105 B V H X S+ 0 0 11 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.876 110.7 52.1 -60.5 -39.2 6.5 26.1 20.3 523 1106 B N H X S+ 0 0 35 -4,-2.1 4,-2.9 -5,-0.2 -1,-0.2 0.946 107.0 52.4 -62.0 -48.5 3.6 28.1 21.9 524 1107 B T H <>S+ 0 0 10 -4,-2.1 5,-2.2 1,-0.2 -2,-0.2 0.916 112.3 45.2 -51.3 -47.9 1.1 25.4 21.1 525 1108 B L H ><5S+ 0 0 4 -4,-2.0 3,-0.9 1,-0.2 -1,-0.2 0.845 111.2 52.7 -70.1 -36.1 3.3 22.8 22.8 526 1109 B K H 3<5S+ 0 0 110 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.920 105.4 54.8 -59.5 -45.4 4.0 25.1 25.8 527 1110 B E T 3<5S- 0 0 134 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.490 122.5-112.4 -68.1 -4.3 0.2 25.5 26.2 528 1111 B G T < 5 + 0 0 39 -3,-0.9 2,-0.3 1,-0.3 -3,-0.2 0.556 64.7 151.1 84.3 9.8 0.1 21.7 26.3 529 1112 B K < + 0 0 104 -5,-2.2 2,-0.3 -6,-0.2 -1,-0.3 -0.571 19.1 175.6 -70.9 133.8 -1.8 21.2 23.0 530 1113 B R - 0 0 30 -2,-0.3 16,-0.0 1,-0.0 -5,-0.0 -0.884 40.1 -76.0-132.0 165.8 -0.9 17.8 21.3 531 1114 B L - 0 0 3 -2,-0.3 -1,-0.0 1,-0.1 -26,-0.0 -0.351 58.6-113.5 -56.2 139.2 -1.9 15.9 18.3 532 1115 B P - 0 0 65 0, 0.0 -1,-0.1 0, 0.0 -28,-0.0 -0.180 38.2 -79.2 -76.2 171.0 -5.3 14.2 18.9 533 1116 B C - 0 0 51 1,-0.1 3,-0.1 4,-0.0 6,-0.1 -0.563 51.2-120.3 -71.8 124.8 -5.9 10.5 19.2 534 1117 B P > - 0 0 6 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 -0.221 41.7 -83.7 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-48.0 7.4 -3.1 27.3 565 1148 B G H X S+ 0 0 21 -4,-2.8 4,-1.2 2,-0.2 -2,-0.2 0.886 114.6 45.1 -56.5 -43.3 4.0 -1.2 27.0 566 1149 B F H X S+ 0 0 0 -4,-2.9 4,-1.4 2,-0.2 3,-0.4 0.933 111.1 52.0 -68.3 -47.2 3.5 -2.4 23.4 567 1150 B E H X S+ 0 0 82 -4,-2.6 4,-1.2 -5,-0.3 -2,-0.2 0.824 108.0 53.6 -59.6 -31.3 4.5 -6.0 24.2 568 1151 B A H < S+ 0 0 72 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.842 108.9 47.9 -70.8 -34.1 2.0 -6.0 27.1 569 1152 B L H < S+ 0 0 68 -4,-1.2 -2,-0.2 -3,-0.4 -1,-0.2 0.711 110.5 54.0 -76.6 -21.6 -0.8 -4.9 24.7 570 1153 B L H < 0 0 32 -4,-1.4 -2,-0.2 -5,-0.1 -1,-0.2 0.743 360.0 360.0 -83.5 -28.9 0.2 -7.6 22.2 571 1154 B K < 0 0 227 -4,-1.2 0, 0.0 -5,-0.1 0, 0.0 -0.622 360.0 360.0 -80.1 360.0 0.0 -10.6 24.6