==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PHOSPHOTRANSFERASE(PO4 AS ACCEPTOR) 15-NOV-93 2NCK . COMPND 2 MOLECULE: NUCLEOSIDE DIPHOSPHATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYXOCOCCUS XANTHUS; . AUTHOR R.L.WILLIAMS,D.A.OREN,E.ARNOLD . 287 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13225.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 16.0 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 0.7 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 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 28.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.1 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 0 4 0 2 2 3 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 0 2 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 1 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 2 R A 0 0 85 0, 0.0 79,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 128.8 4.8 28.7 5.7 2 3 R I E +A 79 0A 99 77,-0.2 2,-0.3 78,-0.1 77,-0.3 -0.603 360.0 177.1 -71.5 122.2 8.0 30.8 5.8 3 4 R E E -A 78 0A 42 75,-3.3 75,-2.1 -2,-0.4 2,-0.4 -0.827 26.1-134.4-124.7 168.0 10.0 29.8 2.8 4 5 R R E +A 77 0A 73 -2,-0.3 2,-0.3 73,-0.2 73,-0.2 -0.964 25.0 177.6-124.0 136.8 13.3 30.9 1.1 5 6 R T E -A 76 0A 0 71,-2.2 71,-2.8 -2,-0.4 2,-0.4 -0.952 28.6-110.8-137.8 155.7 13.6 31.5 -2.6 6 7 R L E -A 75 0A 0 -2,-0.3 112,-1.6 69,-0.2 2,-0.4 -0.744 29.1-176.5 -92.3 138.5 16.4 32.7 -4.9 7 8 R S E -AB 74 117A 0 67,-3.0 67,-2.7 -2,-0.4 2,-0.4 -0.977 3.2-170.1-130.3 138.1 16.3 36.0 -6.6 8 9 R I E -AB 73 116A 0 108,-1.9 108,-2.3 -2,-0.4 2,-0.8 -0.998 17.2-146.0-132.9 127.8 18.9 37.3 -9.0 9 10 R I E -AB 72 115A 0 63,-2.5 63,-1.8 -2,-0.4 106,-0.3 -0.887 31.9-137.1 -91.9 114.0 19.1 40.8 -10.3 10 11 R K >> - 0 0 14 104,-2.7 3,-1.8 -2,-0.8 4,-0.9 -0.233 26.5 -90.8 -67.9 165.0 20.3 40.3 -13.8 11 12 R P H 3> S+ 0 0 2 0, 0.0 4,-2.2 0, 0.0 3,-0.5 0.809 123.3 58.7 -46.7 -42.4 23.0 42.5 -15.5 12 13 R D H 3> S+ 0 0 1 1,-0.2 4,-1.5 2,-0.2 276,-0.1 0.801 99.5 59.4 -62.1 -27.8 20.6 45.0 -17.0 13 14 R G H <4>S+ 0 0 0 -3,-1.8 5,-2.1 101,-0.2 -1,-0.2 0.882 108.3 43.5 -68.2 -37.8 19.3 45.8 -13.5 14 15 R L H ><5S+ 0 0 1 -4,-0.9 3,-1.7 -3,-0.5 -2,-0.2 0.932 110.8 54.8 -72.4 -44.3 22.8 46.9 -12.3 15 16 R E H 3<5S+ 0 0 46 -4,-2.2 273,-2.6 1,-0.3 -2,-0.2 0.799 108.0 49.9 -58.0 -32.0 23.4 48.9 -15.5 16 17 R K T 3<5S- 0 0 67 -4,-1.5 -1,-0.3 271,-0.2 -2,-0.2 0.521 110.8-126.2 -83.5 -7.1 20.2 50.8 -14.9 17 18 R G T < 5S+ 0 0 16 -3,-1.7 -3,-0.2 -4,-0.2 3,-0.2 0.854 71.2 126.3 65.0 39.2 21.3 51.5 -11.4 18 19 R V >< + 0 0 9 -5,-2.1 4,-2.3 1,-0.1 5,-0.2 0.027 21.1 117.4-117.2 28.5 18.1 50.2 -9.8 19 20 R I H > S+ 0 0 0 1,-0.2 4,-2.5 -6,-0.2 5,-0.2 0.951 82.1 46.3 -57.6 -49.7 19.5 47.6 -7.3 20 21 R G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.882 110.9 51.1 -61.4 -43.0 18.0 49.5 -4.4 21 22 R K H > S+ 0 0 92 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.883 111.6 48.3 -62.9 -39.5 14.6 50.0 -6.0 22 23 R I H X S+ 0 0 0 -4,-2.3 4,-1.3 2,-0.2 3,-0.2 0.944 111.9 47.7 -67.3 -48.1 14.4 46.3 -6.8 23 24 R I H X S+ 0 0 1 -4,-2.5 4,-2.7 1,-0.2 3,-0.4 0.905 109.0 56.0 -59.5 -40.4 15.3 45.3 -3.2 24 25 R S H X S+ 0 0 16 -4,-2.6 4,-3.1 1,-0.2 5,-0.3 0.887 99.6 59.7 -59.9 -37.3 12.8 47.8 -1.9 25 26 R R H X S+ 0 0 45 -4,-1.6 4,-0.7 -3,-0.2 -1,-0.2 0.874 111.3 41.2 -57.7 -39.3 10.0 46.1 -4.0 26 27 R F H ><>S+ 0 0 0 -4,-1.3 5,-2.9 -3,-0.4 3,-0.6 0.940 114.5 50.4 -74.8 -46.8 10.7 42.9 -2.0 27 28 R E H ><5S+ 0 0 15 -4,-2.7 3,-1.6 1,-0.3 -2,-0.2 0.898 108.4 51.8 -58.4 -43.9 11.2 44.6 1.4 28 29 R E H 3<5S+ 0 0 112 -4,-3.1 -1,-0.3 1,-0.3 -2,-0.2 0.771 110.0 51.4 -65.9 -25.5 7.9 46.5 1.1 29 30 R K T <<5S- 0 0 132 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.317 123.4-101.9 -94.2 8.9 6.1 43.3 0.3 30 31 R G T < 5S+ 0 0 40 -3,-1.6 2,-0.9 1,-0.2 49,-0.2 0.661 77.9 136.1 84.3 11.5 7.5 41.4 3.3 31 32 R L < - 0 0 2 -5,-2.9 -1,-0.2 -6,-0.1 47,-0.2 -0.865 44.5-151.8 -96.3 105.0 10.2 39.4 1.4 32 33 R K E -C 77 0A 30 45,-2.7 45,-2.2 -2,-0.9 2,-0.7 -0.677 9.8-133.3 -83.8 119.8 13.2 39.7 3.6 33 34 R P E +C 76 0A 0 0, 0.0 43,-0.2 0, 0.0 3,-0.1 -0.611 33.7 166.6 -72.3 112.2 16.6 39.6 2.0 34 35 R V E + 0 0 0 41,-2.7 104,-3.2 -2,-0.7 2,-0.3 0.378 66.9 29.2-108.3 0.2 18.5 37.1 4.2 35 36 R A E +C 75 0A 0 40,-0.9 40,-1.9 102,-0.2 2,-0.3 -0.937 65.3 169.9-157.9 134.6 21.5 36.6 1.8 36 37 R I E +C 74 0A 3 -2,-0.3 147,-2.4 100,-0.3 2,-0.3 -0.960 2.0 165.0-151.1 134.9 23.0 38.9 -0.8 37 38 R R E -CD 73 182A 29 36,-2.3 36,-2.9 -2,-0.3 2,-0.4 -0.900 27.7-142.2-156.5 121.2 26.1 38.8 -2.8 38 39 R L E +C 72 0A 6 143,-2.4 2,-0.3 -2,-0.3 143,-0.2 -0.717 39.5 161.1 -80.9 130.8 27.2 40.8 -5.9 39 40 R Q E -C 71 0A 31 32,-2.6 32,-3.0 -2,-0.4 2,-0.7 -0.994 42.5-131.3-151.1 151.6 29.1 38.4 -8.2 40 41 R H - 0 0 74 -2,-0.3 27,-0.1 30,-0.3 2,-0.1 -0.942 35.3-137.7-107.7 110.4 30.2 38.1 -11.8 41 42 R L - 0 0 4 -2,-0.7 2,-0.2 25,-0.4 28,-0.1 -0.349 7.7-137.0 -67.6 144.4 29.1 34.6 -13.0 42 43 R S > - 0 0 54 1,-0.1 4,-2.4 -2,-0.1 5,-0.2 -0.612 28.8-107.3 -93.5 163.9 31.5 32.5 -15.2 43 44 R Q H > S+ 0 0 84 1,-0.2 4,-2.6 -2,-0.2 5,-0.3 0.901 122.2 54.3 -57.9 -41.9 30.1 30.6 -18.2 44 45 R A H > S+ 0 0 68 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.909 109.4 48.2 -58.5 -42.1 30.5 27.4 -16.2 45 46 R Q H > S+ 0 0 64 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.933 112.7 46.0 -66.0 -47.3 28.4 28.8 -13.4 46 47 R A H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.929 114.4 48.3 -62.2 -45.6 25.6 30.1 -15.6 47 48 R E H < S+ 0 0 67 -4,-2.6 4,-0.4 1,-0.2 -1,-0.2 0.902 112.3 48.6 -61.3 -44.4 25.4 26.8 -17.6 48 49 R G H >< S+ 0 0 38 -4,-2.2 3,-0.6 -5,-0.3 4,-0.2 0.894 112.0 50.5 -63.8 -37.3 25.4 24.7 -14.4 49 50 R F H 3< S+ 0 0 21 -4,-2.3 3,-0.3 1,-0.2 -2,-0.2 0.877 119.1 35.0 -68.0 -40.7 22.7 26.9 -13.0 50 51 R Y T >< S+ 0 0 13 -4,-2.4 3,-2.8 1,-0.2 -1,-0.2 0.242 81.5 124.7 -99.1 15.3 20.4 26.7 -16.1 51 52 R A G X + 0 0 43 -3,-0.6 3,-2.6 -4,-0.4 4,-0.2 0.808 63.7 62.6 -43.1 -47.8 21.4 23.1 -16.9 52 53 R V G 3 S+ 0 0 106 1,-0.3 -1,-0.3 -3,-0.3 3,-0.2 0.626 106.6 48.5 -59.8 -9.6 17.8 21.7 -16.9 53 54 R H G X S+ 0 0 58 -3,-2.8 3,-1.8 1,-0.1 6,-0.4 0.185 72.8 115.0-113.5 16.1 17.1 24.1 -19.8 54 55 R K T < S+ 0 0 157 -3,-2.6 6,-0.1 1,-0.3 -1,-0.1 0.722 75.4 55.0 -60.9 -20.0 20.2 23.1 -21.9 55 56 R A T 3 S+ 0 0 84 -4,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.561 86.7 101.0 -88.7 -10.7 18.0 21.7 -24.7 56 57 R R S X S- 0 0 113 -3,-1.8 3,-1.1 1,-0.1 4,-0.3 -0.509 78.9-125.8 -77.8 145.7 15.9 24.9 -25.1 57 58 R P T 3 S+ 0 0 130 0, 0.0 4,-0.3 0, 0.0 3,-0.2 0.756 108.9 56.3 -60.3 -27.0 16.7 27.2 -28.0 58 59 R F T >> S+ 0 0 106 1,-0.2 4,-2.7 2,-0.1 3,-0.6 0.728 80.2 95.5 -79.6 -19.5 17.2 30.2 -25.6 59 60 R F H <> S+ 0 0 21 -3,-1.1 4,-2.5 -6,-0.4 5,-0.2 0.829 83.1 45.1 -37.2 -64.4 19.9 28.5 -23.5 60 61 R K H 3> S+ 0 0 91 -4,-0.3 4,-1.9 1,-0.2 -1,-0.2 0.853 115.9 44.9 -55.1 -42.0 23.0 29.9 -25.3 61 62 R D H <> S+ 0 0 118 -3,-0.6 4,-2.4 -4,-0.3 -1,-0.2 0.923 111.8 54.5 -68.7 -41.8 21.8 33.5 -25.4 62 63 R L H X S+ 0 0 31 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.930 108.9 47.9 -54.8 -50.6 20.6 33.3 -21.8 63 64 R V H X S+ 0 0 0 -4,-2.5 4,-0.7 -5,-0.2 -1,-0.2 0.894 110.9 50.6 -60.4 -43.0 24.0 32.1 -20.6 64 65 R Q H >< S+ 0 0 93 -4,-1.9 3,-0.6 -5,-0.2 4,-0.4 0.901 112.1 46.4 -65.7 -38.1 25.8 34.9 -22.6 65 66 R F H >< S+ 0 0 27 -4,-2.4 3,-1.3 1,-0.2 4,-0.3 0.923 109.0 55.7 -68.2 -43.0 23.6 37.6 -21.1 66 67 R M H 3< S+ 0 0 0 -4,-2.5 -25,-0.4 1,-0.3 -1,-0.2 0.606 114.2 39.7 -65.8 -13.9 23.9 36.3 -17.6 67 68 R I T << S+ 0 0 31 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.339 89.7 92.2-114.6 4.5 27.7 36.5 -17.8 68 69 R S S < S- 0 0 69 -3,-1.3 -2,-0.1 -4,-0.4 -3,-0.1 0.644 103.4 -7.5 -73.9 -14.6 27.9 39.8 -19.7 69 70 R G S S- 0 0 6 -4,-0.3 -28,-0.4 -3,-0.1 216,-0.1 -0.955 93.0 -66.7-166.2 172.3 28.1 41.8 -16.4 70 71 R P - 0 0 4 0, 0.0 2,-0.3 0, 0.0 -56,-0.3 -0.332 44.5-158.8 -71.9 159.9 27.8 41.2 -12.6 71 72 R V E - C 0 39A 0 -32,-3.0 -32,-2.6 -34,-0.1 2,-0.6 -0.829 18.5-119.3-128.6 167.1 24.6 40.2 -11.0 72 73 R V E -AC 9 38A 0 -63,-1.8 -63,-2.5 -2,-0.3 2,-0.4 -0.964 25.9-155.1-114.2 114.4 23.2 40.5 -7.4 73 74 R L E +AC 8 37A 0 -36,-2.9 -36,-2.3 -2,-0.6 2,-0.3 -0.761 20.8 172.0 -89.4 135.6 22.4 37.1 -5.9 74 75 R M E -AC 7 36A 0 -67,-2.7 -67,-3.0 -2,-0.4 2,-0.5 -0.995 31.0-148.1-146.6 151.7 19.8 37.0 -3.1 75 76 R V E -AC 6 35A 0 -40,-1.9 -41,-2.7 -2,-0.3 -40,-0.9 -0.984 22.7-158.0-117.7 122.8 17.8 34.7 -0.9 76 77 R L E -AC 5 33A 0 -71,-2.8 -71,-2.2 -2,-0.5 2,-0.4 -0.870 4.6-160.2-103.6 140.3 14.4 36.1 0.0 77 78 R E E +AC 4 32A 22 -45,-2.2 -45,-2.7 -2,-0.4 2,-0.3 -0.963 32.5 101.0-123.6 138.8 12.5 34.8 3.1 78 79 R G E > S-A 3 0A 6 -75,-2.1 -75,-3.3 -2,-0.4 3,-1.4 -0.962 72.4 -48.8 169.5 175.0 8.8 35.1 3.9 79 80 R E E 3 S-A 2 0A 115 1,-0.3 -77,-0.2 -2,-0.3 5,-0.1 -0.564 125.9 -8.7 -68.9 128.0 5.4 33.5 4.0 80 81 R N T 3> S+ 0 0 91 -79,-2.3 4,-2.8 -2,-0.3 -1,-0.3 0.848 87.8 165.4 50.0 39.9 4.9 31.8 0.6 81 82 R A H <> + 0 0 0 -3,-1.4 4,-2.8 -80,-0.4 5,-0.2 0.834 63.6 59.5 -54.9 -40.8 8.0 33.6 -0.6 82 83 R V H > S+ 0 0 11 -4,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.951 115.3 33.7 -56.6 -51.0 8.4 31.5 -3.8 83 84 R L H > S+ 0 0 91 -3,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.908 117.1 54.1 -71.8 -43.6 5.0 32.5 -5.1 84 85 R A H X S+ 0 0 26 -4,-2.8 4,-2.1 1,-0.2 -2,-0.2 0.882 106.9 53.6 -58.2 -38.9 5.1 36.0 -3.7 85 86 R N H X S+ 0 0 0 -4,-2.8 4,-2.1 -5,-0.2 -1,-0.2 0.944 108.1 49.1 -61.5 -47.7 8.5 36.5 -5.4 86 87 R R H X S+ 0 0 122 -4,-1.6 4,-2.0 1,-0.2 -1,-0.2 0.853 109.7 52.6 -62.4 -34.1 7.0 35.5 -8.8 87 88 R D H < S+ 0 0 104 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.915 110.6 47.0 -66.1 -44.8 4.1 37.9 -8.3 88 89 R I H < S+ 0 0 23 -4,-2.1 14,-2.5 1,-0.2 15,-0.2 0.812 111.2 51.2 -67.9 -32.7 6.4 40.8 -7.6 89 90 R M H < S- 0 0 7 -4,-2.1 14,-2.5 12,-0.2 15,-0.3 0.922 99.4-155.4 -70.9 -43.3 8.6 40.0 -10.6 90 91 R G < - 0 0 14 -4,-2.0 7,-0.1 -5,-0.2 -1,-0.1 -0.270 38.2 -21.0 91.8 176.0 5.7 39.9 -13.0 91 92 R A - 0 0 34 5,-0.2 6,-0.2 2,-0.2 5,-0.1 -0.232 62.1-118.0 -57.2 146.0 5.3 38.0 -16.3 92 93 R T S S+ 0 0 82 1,-0.1 -1,-0.1 4,-0.1 3,-0.1 0.801 105.7 66.4 -54.5 -34.6 8.6 37.1 -18.1 93 94 R N S >> S- 0 0 56 1,-0.1 3,-1.7 18,-0.0 4,-0.6 -0.858 78.4-151.7 -94.7 112.5 7.5 39.3 -21.0 94 95 R P G >4 S+ 0 0 14 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 0.806 95.6 57.7 -50.3 -38.5 7.5 43.0 -19.7 95 96 R A G 34 S+ 0 0 92 1,-0.3 -3,-0.1 -3,-0.1 9,-0.0 0.764 112.8 41.5 -66.9 -24.4 4.8 44.0 -22.2 96 97 R Q G <4 S+ 0 0 144 -3,-1.7 -1,-0.3 -5,-0.1 -5,-0.2 0.453 93.8 115.9 -99.5 -5.4 2.6 41.3 -20.7 97 98 R A << - 0 0 8 -3,-0.7 3,-0.1 -4,-0.6 -7,-0.1 -0.379 67.6-111.4 -72.2 142.0 3.7 42.1 -17.1 98 99 R A > - 0 0 63 1,-0.1 3,-1.5 -11,-0.1 6,-0.3 -0.218 42.3 -80.4 -69.0 161.2 1.2 43.5 -14.6 99 100 R E T 3 S+ 0 0 190 1,-0.2 -1,-0.1 5,-0.1 3,-0.1 -0.326 112.8 17.8 -64.0 133.4 1.1 47.0 -13.1 100 101 R G T 3 S+ 0 0 43 1,-0.3 -1,-0.2 -3,-0.1 2,-0.1 0.460 92.3 128.5 86.8 1.1 3.6 47.6 -10.3 101 102 R T <> - 0 0 9 -3,-1.5 4,-2.2 1,-0.1 -1,-0.3 -0.476 69.1-115.5 -87.5 162.8 5.8 44.6 -11.0 102 103 R I H >>S+ 0 0 0 -14,-2.5 4,-3.3 1,-0.2 5,-0.6 0.930 115.0 47.1 -61.7 -48.1 9.6 44.7 -11.4 103 104 R R H >5S+ 0 0 19 -14,-2.5 4,-1.1 3,-0.2 -1,-0.2 0.886 111.1 51.5 -65.1 -35.7 9.6 43.6 -15.0 104 105 R K H 45S+ 0 0 103 -15,-0.3 -1,-0.2 -6,-0.3 -2,-0.2 0.930 120.2 34.8 -67.0 -42.1 6.8 46.0 -15.9 105 106 R D H <5S+ 0 0 77 -4,-2.2 -2,-0.2 1,-0.1 -1,-0.2 0.828 135.9 15.5 -83.2 -32.3 8.7 49.0 -14.4 106 107 R F H <5S+ 0 0 30 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.709 91.1 104.7-118.2 -24.5 12.3 48.0 -15.2 107 108 R A << - 0 0 19 -4,-1.1 6,-0.2 -5,-0.6 3,-0.1 -0.186 44.8-161.1 -64.3 154.0 12.7 45.3 -17.8 108 109 R T - 0 0 88 4,-2.6 2,-0.3 1,-0.4 5,-0.2 0.822 67.1 -25.4 -98.5 -47.5 13.8 46.0 -21.3 109 110 R S S S- 0 0 44 3,-1.3 -1,-0.4 -17,-0.1 5,-0.1 -0.915 71.6 -84.2-155.7 177.7 12.6 42.9 -23.2 110 111 R I S S+ 0 0 93 -2,-0.3 3,-0.5 1,-0.2 -1,-0.1 0.862 131.5 46.4 -59.5 -34.0 11.8 39.2 -22.6 111 112 R D S S+ 0 0 116 1,-0.3 2,-0.5 2,-0.0 -1,-0.2 0.822 118.8 39.2 -77.4 -36.8 15.6 38.6 -23.1 112 113 R K S S+ 0 0 74 1,-0.1 -4,-2.6 -101,-0.1 -3,-1.3 -0.659 73.6 150.8-112.6 70.6 16.7 41.4 -20.7 113 114 R N - 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