#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kgr s PRO 2 N 0.00 3.34 -0.21 0.54 0.02 -1.26 -4.98 135.00 132.45 2kgr s PRO 2 Ca 0.00 1.29 0.01 0.00 0.02 0.00 0.00 61.00 62.33 2kgr s PRO 2 Cb 0.00 -4.18 0.04 0.00 0.02 0.00 0.00 34.50 30.39 2kgr s PRO 2 CO 0.00 -1.85 -0.12 0.08 -0.33 0.00 0.00 177.00 174.77 2kgr s VAL 3 N 6.75 1.87 -1.39 3.83 1.01 -1.26 -4.73 120.40 126.47 2kgr s VAL 3 Ca 0.76 -1.18 0.00 0.00 0.00 0.00 0.00 61.98 61.55 2kgr s VAL 3 Cb -0.20 -1.91 0.00 0.00 0.00 0.00 0.00 36.38 34.27 2kgr s VAL 3 CO 0.33 0.17 0.00 0.00 0.00 0.00 0.00 175.10 175.60 2kgr n ALA 4 N 4.60 -0.36 -2.50 5.51 0.00 -1.26 -4.91 120.51 121.59 2kgr n ALA 4 Ca -0.16 0.17 -0.40 0.00 0.00 0.00 0.00 53.44 53.05 2kgr n ALA 4 Cb 0.46 -1.68 -0.03 0.00 0.00 0.00 0.00 19.45 18.21 2kgr n ALA 4 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2kgr s GLU 5 N -4.18 3.54 0.23 0.00 2.02 -1.26 -4.97 118.70 114.08 2kgr s GLU 5 Ca 0.00 -1.22 -0.30 0.00 0.02 0.00 0.00 54.97 53.48 2kgr s GLU 5 Cb 0.00 -5.36 -0.09 0.00 0.10 0.00 0.00 34.13 28.78 2kgr s GLU 5 CO 0.00 -2.39 1.01 -0.46 0.02 0.00 0.00 175.26 173.44 2kgr s TRP 6 N 5.51 3.81 -1.61 1.61 -0.11 -1.26 -4.92 118.94 121.96 2kgr s TRP 6 Ca 0.51 1.81 0.00 0.00 1.22 0.00 0.00 56.10 59.63 2kgr s TRP 6 Cb 0.00 -3.11 0.00 0.00 -1.50 0.00 0.00 33.47 28.86 2kgr s TRP 6 CO -0.05 0.02 0.52 0.00 -4.62 0.00 0.00 176.95 172.82 2kgr n ALA 7 N 1.62 2.08 -3.39 5.86 0.00 -0.53 -4.52 120.51 121.63 2kgr n ALA 7 Ca -0.01 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.10 2kgr n ALA 7 Cb 0.46 -1.00 -0.16 0.00 0.00 0.00 0.00 19.45 18.76 2kgr n ALA 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2kgr s VAL 8 N -1.61 2.56 0.42 0.00 0.11 -1.26 -4.97 120.40 115.65 2kgr s VAL 8 Ca 0.00 -0.82 -0.25 0.00 -2.93 0.00 0.00 61.98 57.99 2kgr s VAL 8 Cb 0.00 -2.06 -0.10 0.00 -1.53 0.00 0.00 36.38 32.69 2kgr s VAL 8 CO 0.00 0.53 1.09 -2.65 -3.33 0.00 0.00 175.10 170.74 2kgr n PRO 9 N 3.90 1.51 0.20 1.54 -0.02 -1.26 -4.77 135.00 136.09 2kgr n PRO 9 Ca -0.19 0.54 0.04 0.00 -2.02 0.00 0.00 63.50 61.87 2kgr n PRO 9 Cb 0.52 -2.14 0.40 0.00 -0.02 0.00 0.00 33.50 32.26 2kgr n PRO 9 CO 0.00 0.00 0.00 -0.56 1.98 0.00 0.00 175.50 176.92 2kgr h GLN 10 N 1.68 0.00 -0.51 -0.52 3.07 -1.98 -0.59 115.11 116.26 2kgr h GLN 10 Ca -0.45 0.00 -0.04 0.00 0.09 0.00 0.00 58.65 58.24 2kgr h GLN 10 Cb 1.33 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 28.86 2kgr h GLN 10 CO 0.58 0.32 0.16 0.77 0.09 0.00 0.00 178.83 180.74 2kgr h SER 11 N 0.00 0.75 0.37 0.06 0.02 -2.00 -0.28 113.55 112.47 2kgr h SER 11 Ca -0.00 -0.21 -0.15 0.00 -0.84 0.00 0.00 61.79 60.59 2kgr h SER 11 Cb 0.57 -0.20 -0.01 0.00 0.14 0.00 0.00 62.40 62.90 2kgr h SER 11 CO 0.04 0.76 -0.61 0.77 -1.14 0.00 0.00 176.83 176.65 2kgr h SER 12 N 0.70 0.27 -0.42 3.07 4.64 -1.79 -2.88 113.55 117.14 2kgr h SER 12 Ca 0.17 -0.16 -0.00 0.00 -0.47 0.00 0.00 61.79 61.33 2kgr h SER 12 Cb 0.28 -0.08 -0.02 0.00 -0.31 0.00 0.00 62.40 62.27 2kgr h SER 12 CO -0.00 0.81 0.25 0.03 -0.87 0.00 0.00 176.83 177.05 2kgr h ARG 13 N 0.18 0.58 -0.93 4.77 3.08 -0.77 -2.34 114.38 118.93 2kgr h ARG 13 Ca -0.01 -0.05 0.04 0.00 0.07 0.00 0.00 59.98 60.02 2kgr h ARG 13 Cb 1.12 -0.12 -0.06 0.00 0.08 0.00 0.00 29.97 30.99 2kgr h ARG 13 CO 0.09 0.43 0.60 -0.07 -1.07 0.00 0.00 179.97 179.96 2kgr h LEU 14 N 0.56 1.00 -0.06 3.04 3.38 -0.98 0.11 115.31 122.36 2kgr h LEU 14 Ca 0.15 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.11 2kgr h LEU 14 Cb 0.01 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.53 2kgr h LEU 14 CO -0.03 0.69 0.02 0.50 0.09 0.00 0.00 178.44 179.71 2kgr h LYS 15 N 1.17 0.10 0.00 1.13 3.64 -1.25 -1.47 116.57 119.89 2kgr h LYS 15 Ca 0.37 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.73 2kgr h LYS 15 Cb 0.01 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 31.81 2kgr h LYS 15 CO -0.12 0.23 -0.04 1.88 -2.27 0.00 0.00 179.45 179.14 2kgr h TYR 16 N -0.06 0.00 0.00 1.91 0.05 -1.26 -1.86 116.97 115.75 2kgr h TYR 16 Ca 0.02 0.00 -0.06 0.00 0.05 0.00 0.00 58.73 58.74 2kgr h TYR 16 Cb 0.18 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.91 2kgr h TYR 16 CO -0.02 0.04 -0.29 -0.09 -1.05 0.00 0.00 178.16 176.75 2kgr h ARG 17 N 0.00 0.00 0.00 4.88 1.12 -0.57 0.51 114.38 120.32 2kgr h ARG 17 Ca -0.00 0.00 0.00 0.00 -1.11 0.00 0.00 59.98 58.87 2kgr h ARG 17 Cb 0.98 0.00 0.00 0.00 -0.01 0.00 0.00 29.97 30.94 2kgr h ARG 17 CO 0.00 0.29 -0.01 1.04 -3.11 0.00 0.00 179.97 178.19 2kgr n GLN 18 N -4.10 0.15 -2.70 0.20 1.13 -0.57 0.48 117.38 111.97 2kgr n GLN 18 Ca -0.02 0.12 -0.02 0.00 -1.94 0.00 0.00 57.00 55.14 2kgr n GLN 18 Cb 0.34 -1.67 0.12 0.00 0.11 0.00 0.00 30.24 29.14 2kgr n GLN 18 CO 0.00 0.00 0.00 -0.11 -1.44 0.00 0.00 177.06 175.51 2kgr n LEU 19 N -1.93 -1.00 0.00 1.08 7.94 -1.03 0.67 117.00 122.73 2kgr n LEU 19 Ca 0.06 -3.20 0.00 0.00 -1.11 0.00 0.00 56.01 51.76 2kgr n LEU 19 Cb 0.39 0.15 0.00 0.00 0.53 0.00 0.00 43.42 44.49 2kgr n LEU 19 CO 0.29 1.62 0.20 0.33 -1.11 0.00 0.00 177.39 178.72 2kgr n PHE 20 N -1.36 0.00 -0.27 1.96 7.35 0.18 -4.90 117.46 120.42 2kgr n PHE 20 Ca -0.13 0.00 0.08 0.00 -0.76 0.00 0.00 57.45 56.64 2kgr n PHE 20 Cb 0.87 0.00 0.21 0.00 0.35 0.00 0.00 39.48 40.91 2kgr n PHE 20 CO 0.00 0.00 0.00 -0.97 -0.76 0.00 0.00 176.76 175.03 2kgr h ASN 21 N 0.00 -0.11 -0.01 -2.13 -0.73 0.43 0.48 115.58 113.52 2kgr h ASN 21 Ca 0.00 0.18 0.00 0.00 1.87 0.00 0.00 56.30 58.35 2kgr h ASN 21 Cb 0.00 0.27 -0.00 0.00 0.27 0.00 0.00 38.32 38.86 2kgr h ASN 21 CO 0.00 -0.12 0.01 0.28 -0.37 0.00 0.00 177.43 177.22 2kgr h SER 22 N 0.20 0.00 0.53 1.15 0.02 -0.03 0.17 113.55 115.59 2kgr h SER 22 Ca 0.46 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.41 2kgr h SER 22 Cb 0.85 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.39 2kgr h SER 22 CO -0.61 0.00 -1.03 1.41 -1.14 0.00 0.00 176.83 175.46 2kgr n HIS 23 N -3.78 0.38 1.35 3.45 8.25 0.17 -4.00 115.22 121.03 2kgr n HIS 23 Ca -0.03 0.11 0.13 0.00 -0.26 0.00 0.00 57.72 57.67 2kgr n HIS 23 Cb 0.09 -0.54 0.44 0.00 1.12 0.00 0.00 29.99 31.10 2kgr n HIS 23 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 2kgr n ASP 24 N -2.09 1.17 -0.18 0.41 2.03 0.56 -3.50 116.55 114.95 2kgr n ASP 24 Ca 0.01 -1.10 0.10 0.00 0.52 0.00 0.00 54.79 54.33 2kgr n ASP 24 Cb 0.46 0.08 0.41 0.00 -0.72 0.00 0.00 41.12 41.34 2kgr n ASP 24 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 2kgr h LYS 25 N 1.59 0.61 -0.05 -0.67 1.57 -1.56 -2.03 116.57 116.03 2kgr h LYS 25 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 2kgr h LYS 25 Cb 0.50 -0.14 0.00 0.00 0.08 0.00 0.00 32.23 32.67 2kgr h LYS 25 CO 0.00 0.40 0.00 2.41 -0.57 0.00 0.00 179.45 181.69 2kgr n THR 26 N -4.50 0.92 -2.35 -0.16 -1.04 -1.25 -5.04 114.28 100.86 2kgr n THR 26 Ca 0.12 -0.96 0.00 0.00 -2.04 0.00 0.00 64.05 61.18 2kgr n THR 26 Cb 0.35 0.54 0.00 0.00 -1.82 0.00 0.00 70.33 69.40 2kgr n THR 26 CO 0.00 0.00 0.00 0.80 -0.64 0.00 0.00 175.07 175.23 2kgr n MET 27 N -0.30 1.44 -2.55 -2.82 0.00 -0.77 -5.06 117.12 107.06 2kgr n MET 27 Ca 0.02 0.00 -0.13 0.00 0.00 0.00 0.00 57.70 57.59 2kgr n MET 27 Cb 0.26 0.00 0.03 0.00 0.00 0.00 0.00 33.22 33.51 2kgr n MET 27 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 175.97 176.42 2kgr n SER 28 N -2.02 2.82 0.00 6.12 2.88 -1.26 -4.94 113.62 117.22 2kgr n SER 28 Ca 0.00 -2.92 0.00 0.00 -1.33 0.00 0.00 58.87 54.62 2kgr n SER 28 Cb 0.00 -0.46 0.00 0.00 -0.75 0.00 0.00 64.21 63.00 2kgr n SER 28 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kgr n GLY 29 N -0.43 0.55 3.58 0.46 0.00 -1.26 -4.95 105.19 103.14 2kgr n GLY 29 Ca 0.21 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.13 2kgr n GLY 29 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 2kgr s HIS 30 N -2.30 -0.39 0.31 1.61 -3.43 -1.26 -4.47 115.29 105.35 2kgr s HIS 30 Ca 0.00 0.71 0.05 0.00 -0.80 0.00 0.00 55.06 55.03 2kgr s HIS 30 Cb 0.00 0.44 -0.02 0.00 -1.43 0.00 0.00 32.58 31.57 2kgr s HIS 30 CO 0.00 -0.34 0.45 -0.51 -2.00 0.00 0.00 174.74 172.34 2kgr s LEU 31 N -0.96 4.06 0.44 5.38 1.43 0.99 -4.92 118.68 125.10 2kgr s LEU 31 Ca -0.02 -0.05 0.07 0.00 -1.03 0.00 0.00 54.13 53.09 2kgr s LEU 31 Cb -0.01 -2.83 0.01 0.00 0.03 0.00 0.00 46.19 43.39 2kgr s LEU 31 CO 0.01 -0.34 0.60 0.42 0.23 0.00 0.00 176.35 177.28 2kgr s THR 32 N -2.15 3.03 0.04 5.49 -4.23 -1.26 -0.69 115.64 115.88 2kgr s THR 32 Ca 0.42 -0.93 -0.14 0.00 -1.18 0.00 0.00 61.69 59.85 2kgr s THR 32 Cb -0.09 -3.04 -0.06 0.00 1.34 0.00 0.00 72.50 70.65 2kgr s THR 32 CO 0.31 -0.02 1.23 1.23 -0.54 0.00 0.00 174.62 176.84 2kgr h GLY 33 N 0.55 -1.22 0.53 3.99 0.00 -1.08 0.21 103.07 106.05 2kgr h GLY 33 Ca -0.41 0.59 0.11 0.00 0.00 0.00 0.00 47.33 47.62 2kgr h GLY 33 CO 0.47 -0.39 0.64 -0.56 0.00 0.00 0.00 176.54 176.70 2kgr h PRO 34 N -0.31 1.00 -0.30 4.80 0.13 -1.97 0.15 132.00 135.51 2kgr h PRO 34 Ca -0.00 -0.06 -0.11 0.00 -0.87 0.00 0.00 66.00 64.95 2kgr h PRO 34 Cb 0.32 -0.23 -0.01 0.00 0.13 0.00 0.00 31.00 31.21 2kgr h PRO 34 CO -0.13 0.66 -0.26 1.96 -0.23 0.00 0.00 178.00 180.01 2kgr h GLN 35 N 1.03 0.70 -0.38 0.86 4.20 -1.92 -0.58 115.11 119.02 2kgr h GLN 35 Ca 0.48 -0.36 -0.02 0.00 0.06 0.00 0.00 58.65 58.82 2kgr h GLN 35 Cb 0.42 0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.19 2kgr h GLN 35 CO -0.25 0.97 0.17 0.00 -0.67 0.00 0.00 178.83 179.05 2kgr h ALA 36 N 0.72 0.49 0.00 3.87 0.00 -0.02 -2.53 119.26 121.80 2kgr h ALA 36 Ca 0.05 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 2kgr h ALA 36 Cb 0.82 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 2kgr h ALA 36 CO 0.07 0.08 -0.08 0.00 0.00 0.00 0.00 179.25 179.31 2kgr h ARG 37 N 0.47 0.00 -0.65 0.00 3.08 -0.61 -0.36 114.38 116.32 2kgr h ARG 37 Ca 0.13 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.17 2kgr h ARG 37 Cb 0.15 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.17 2kgr h ARG 37 CO -0.01 0.08 0.36 1.15 -1.07 0.00 0.00 179.97 180.48 2kgr h THR 38 N 0.00 1.20 -0.16 2.04 2.02 -0.66 0.18 112.91 117.53 2kgr h THR 38 Ca -0.00 -0.50 -0.22 0.00 0.77 0.00 0.00 66.41 66.45 2kgr h THR 38 Cb 0.14 0.35 0.01 0.00 -1.74 0.00 0.00 68.15 66.91 2kgr h THR 38 CO 0.01 0.22 -0.76 0.40 0.37 0.00 0.00 175.52 175.76 2kgr h ILE 39 N 0.89 1.28 -0.70 3.11 2.04 -1.18 -3.12 117.51 119.82 2kgr h ILE 39 Ca 0.23 -1.95 0.04 0.00 1.00 0.00 0.00 64.86 64.18 2kgr h ILE 39 Cb 0.03 1.97 -0.04 0.00 -0.74 0.00 0.00 36.82 38.04 2kgr h ILE 39 CO -0.04 0.62 0.46 -0.07 0.00 0.00 0.00 178.15 179.13 2kgr h LEU 40 N 0.53 0.71 -2.16 1.44 3.38 -0.80 -1.55 115.31 116.86 2kgr h LEU 40 Ca -0.05 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 2kgr h LEU 40 Cb 1.39 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.98 2kgr h LEU 40 CO 0.16 0.48 -0.04 -0.03 0.09 0.00 0.00 178.44 179.09 2kgr h MET 41 N 0.81 0.00 0.00 1.13 4.05 -0.59 -2.76 114.93 117.58 2kgr h MET 41 Ca 0.29 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.71 2kgr h MET 41 Cb 0.12 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 30.92 2kgr h MET 41 CO -0.09 0.04 0.00 1.04 0.23 0.00 0.00 176.91 178.14 2kgr n GLN 42 N -3.31 0.80 0.01 0.39 1.13 -0.58 -1.39 117.38 114.43 2kgr n GLN 42 Ca -0.02 0.00 0.11 0.00 -1.94 0.00 0.00 57.00 55.16 2kgr n GLN 42 Cb 0.20 -1.33 0.08 0.00 0.11 0.00 0.00 30.24 29.30 2kgr n GLN 42 CO 0.00 0.00 0.00 -1.13 -1.44 0.00 0.00 177.06 174.49 2kgr n SER 43 N -0.83 0.66 -1.59 1.08 3.41 -1.04 -4.96 113.62 110.36 2kgr n SER 43 Ca 0.13 -0.41 -0.17 0.00 -0.26 0.00 0.00 58.87 58.15 2kgr n SER 43 Cb 0.06 0.61 -0.05 0.00 -0.26 0.00 0.00 64.21 64.57 2kgr n SER 43 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 2kgr n SER 44 N -1.66 -5.12 -4.83 4.04 7.64 -0.49 -4.96 113.62 108.24 2kgr n SER 44 Ca 0.04 0.26 -0.33 0.00 1.01 0.00 0.00 58.87 59.85 2kgr n SER 44 Cb 0.37 -4.17 -0.07 0.00 -1.01 0.00 0.00 64.21 59.33 2kgr n SER 44 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 2kgr s LEU 45 N -4.39 4.01 0.56 -3.43 1.43 -1.26 -5.04 118.68 110.57 2kgr s LEU 45 Ca 0.00 1.49 -0.21 0.00 -1.03 0.00 0.00 54.13 54.38 2kgr s LEU 45 Cb 0.00 -4.29 -0.04 0.00 0.03 0.00 0.00 46.19 41.88 2kgr s LEU 45 CO 0.00 -0.27 1.34 -2.84 0.23 0.00 0.00 176.35 174.81 2kgr s PRO 46 N -3.04 3.08 0.42 1.29 0.02 -1.26 -4.80 135.00 130.70 2kgr s PRO 46 Ca 0.58 2.19 0.09 0.00 0.02 0.00 0.00 61.00 63.88 2kgr s PRO 46 Cb -0.10 -2.20 0.91 0.00 0.02 0.00 0.00 34.50 33.13 2kgr s PRO 46 CO 0.15 -1.23 2.03 0.37 -0.33 0.00 0.00 177.00 178.00 2kgr h GLN 47 N 1.34 0.50 -0.46 5.54 4.15 -1.98 -0.11 115.11 124.08 2kgr h GLN 47 Ca -0.51 -0.03 0.06 0.00 0.77 0.00 0.00 58.65 58.94 2kgr h GLN 47 Cb 1.30 -0.11 -0.05 0.00 0.21 0.00 0.00 27.48 28.83 2kgr h GLN 47 CO 0.57 0.33 0.16 0.00 -1.93 0.00 0.00 178.83 177.96 2kgr h ALA 48 N 1.73 0.56 -0.10 3.38 0.00 -1.99 0.41 119.26 123.24 2kgr h ALA 48 Ca 0.19 0.06 -0.20 0.00 0.00 0.00 0.00 54.91 54.96 2kgr h ALA 48 Cb 0.13 0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.95 2kgr h ALA 48 CO -0.05 -0.23 -0.75 1.96 0.00 0.00 0.00 179.25 180.18 2kgr h GLN 49 N 0.33 0.54 -0.49 0.00 4.20 -1.67 -2.36 115.11 115.67 2kgr h GLN 49 Ca 0.22 -0.45 -0.01 0.00 0.06 0.00 0.00 58.65 58.47 2kgr h GLN 49 Cb 0.22 0.09 -0.02 0.00 0.30 0.00 0.00 27.48 28.08 2kgr h GLN 49 CO -0.23 1.08 0.27 -0.07 -0.67 0.00 0.00 178.83 179.21 2kgr h LEU 50 N 0.37 0.61 -0.85 1.46 3.38 -0.40 0.20 115.31 120.07 2kgr h LEU 50 Ca -0.04 -0.09 -0.08 0.00 0.09 0.00 0.00 57.88 57.76 2kgr h LEU 50 Cb 1.35 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.92 2kgr h LEU 50 CO 0.14 0.53 0.00 0.00 0.09 0.00 0.00 178.44 179.20 2kgr h ALA 51 N 1.11 1.04 -0.04 1.53 0.00 -0.22 0.15 119.26 122.84 2kgr h ALA 51 Ca 0.17 -0.27 -0.00 0.00 0.00 0.00 0.00 54.91 54.81 2kgr h ALA 51 Cb 0.05 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.63 2kgr h ALA 51 CO -0.03 0.60 0.02 0.77 0.00 0.00 0.00 179.25 180.61 2kgr h SER 52 N 0.80 0.05 -0.71 0.00 0.02 -0.92 -0.05 113.55 112.75 2kgr h SER 52 Ca 0.15 -0.14 -0.02 0.00 -0.84 0.00 0.00 61.79 60.95 2kgr h SER 52 Cb 0.47 -0.01 -0.03 0.00 0.14 0.00 0.00 62.40 62.97 2kgr h SER 52 CO 0.02 0.17 0.37 0.40 -1.14 0.00 0.00 176.83 176.66 2kgr h ILE 53 N -0.08 1.22 0.13 3.27 2.04 -0.42 0.02 117.51 123.69 2kgr h ILE 53 Ca 0.01 -0.59 0.02 0.00 1.00 0.00 0.00 64.86 65.30 2kgr h ILE 53 Cb 0.14 0.31 -0.03 0.00 -0.74 0.00 0.00 36.82 36.50 2kgr h ILE 53 CO -0.00 0.25 -0.24 -0.25 0.00 0.00 0.00 178.15 177.91 2kgr h TRP 54 N 0.98 -0.63 -0.02 1.37 2.91 -0.54 -0.32 115.95 119.70 2kgr h TRP 54 Ca 0.25 0.01 -0.07 0.00 1.13 0.00 0.00 58.89 60.21 2kgr h TRP 54 Cb 0.07 0.26 -0.01 0.00 -0.51 0.00 0.00 29.16 28.97 2kgr h TRP 54 CO 0.00 -0.34 -0.31 -0.97 -1.03 0.00 0.00 178.44 175.79 2kgr h ASN 55 N -0.45 0.04 0.76 2.65 -0.73 -0.73 0.42 115.58 117.55 2kgr h ASN 55 Ca 0.03 -0.01 -0.12 0.00 1.87 0.00 0.00 56.30 58.07 2kgr h ASN 55 Cb 0.46 -0.01 -0.02 0.00 0.27 0.00 0.00 38.32 39.03 2kgr h ASN 55 CO -0.13 0.35 -0.55 -0.07 -0.37 0.00 0.00 177.43 176.66 2kgr h LEU 56 N 0.03 0.00 0.00 0.34 3.38 -0.65 -3.37 115.31 115.05 2kgr h LEU 56 Ca 0.00 0.00 -0.18 0.00 0.09 0.00 0.00 57.88 57.80 2kgr h LEU 56 Cb 0.57 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.30 2kgr h LEU 56 CO 0.04 0.55 -1.27 -0.24 0.09 0.00 0.00 178.44 177.61 2kgr n SER 57 N -3.65 1.88 -4.64 -0.43 2.88 -0.16 -4.89 113.62 104.60 2kgr n SER 57 Ca -0.01 0.45 -0.42 0.00 -1.33 0.00 0.00 58.87 57.56 2kgr n SER 57 Cb 0.60 -0.87 -0.03 0.00 -0.75 0.00 0.00 64.21 63.16 2kgr n SER 57 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2kgr s ASP 58 N -6.52 6.31 -0.00 -3.46 -1.08 0.14 -4.92 116.67 107.14 2kgr s ASP 58 Ca -0.27 2.27 -0.05 0.00 -0.52 0.00 0.00 52.55 53.99 2kgr s ASP 58 Cb 0.06 -2.53 -0.03 0.00 -1.46 0.00 0.00 42.92 38.97 2kgr s ASP 58 CO 0.44 -1.22 0.58 0.40 0.52 0.00 0.00 175.17 175.89 2kgr h ILE 59 N 5.96 0.00 0.00 4.11 1.08 -1.88 -3.44 117.51 123.35 2kgr h ILE 59 Ca -0.43 -0.11 0.00 0.00 -0.39 0.00 0.00 64.86 63.92 2kgr h ILE 59 Cb 1.21 0.00 0.00 0.00 -3.07 0.00 0.00 36.82 34.96 2kgr h ILE 59 CO 0.96 0.00 -0.36 -0.90 -0.69 0.00 0.00 178.15 177.16 2kgr n ASP 60 N -2.75 0.00 -0.09 1.72 5.68 -1.26 -4.89 116.55 114.96 2kgr n ASP 60 Ca -0.02 -1.71 -0.21 0.00 -0.50 0.00 0.00 54.79 52.34 2kgr n ASP 60 Cb 0.06 -0.14 -0.12 0.00 -1.14 0.00 0.00 41.12 39.78 2kgr n ASP 60 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2kgr n GLN 61 N 0.00 0.67 -1.83 0.11 6.02 -1.26 -4.96 117.38 116.13 2kgr n GLN 61 Ca 0.00 0.25 -0.18 0.00 -0.01 0.00 0.00 57.00 57.06 2kgr n GLN 61 Cb 0.64 -1.60 -0.05 0.00 1.02 0.00 0.00 30.24 30.25 2kgr n GLN 61 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 177.06 172.58 2kgr n ASP 62 N -3.60 -4.88 0.00 1.08 2.03 -1.26 -4.40 116.55 105.51 2kgr n ASP 62 Ca -0.41 0.31 0.00 0.00 0.52 0.00 0.00 54.79 55.20 2kgr n ASP 62 Cb 0.96 -4.28 0.00 0.00 -0.72 0.00 0.00 41.12 37.09 2kgr n ASP 62 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kgr n GLY 63 N -0.54 0.00 3.19 0.27 0.00 -1.26 -4.96 105.19 101.88 2kgr n GLY 63 Ca -0.19 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.71 2kgr n GLY 63 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kgr s LYS 64 N 0.00 0.34 -0.23 1.61 1.02 -1.26 -0.38 119.74 120.84 2kgr s LYS 64 Ca 0.00 0.60 0.01 0.00 0.02 0.00 0.00 55.97 56.60 2kgr s LYS 64 Cb 0.00 0.02 0.04 0.00 -0.52 0.00 0.00 37.83 37.36 2kgr s LYS 64 CO 0.00 -0.12 -0.13 -0.51 -0.92 0.00 0.00 175.35 173.67 2kgr s LEU 65 N 0.96 2.87 0.00 3.17 1.43 0.14 -4.84 118.68 122.40 2kgr s LEU 65 Ca -0.06 -0.97 0.00 0.00 -1.03 0.00 0.00 54.13 52.07 2kgr s LEU 65 Cb -0.07 -1.55 0.00 0.00 0.03 0.00 0.00 46.19 44.60 2kgr s LEU 65 CO -0.07 -0.10 0.00 0.35 0.23 0.00 0.00 176.35 176.76 2kgr n THR 66 N 4.57 0.00 -0.19 5.49 -2.24 -1.26 -0.00 114.28 120.65 2kgr n THR 66 Ca -0.17 0.00 -0.07 0.00 -2.27 0.00 0.00 64.05 61.54 2kgr n THR 66 Cb 0.46 -1.58 0.08 0.00 -2.10 0.00 0.00 70.33 67.19 2kgr n THR 66 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2kgr h ALA 67 N -1.02 0.95 -0.41 6.98 0.00 -1.97 -0.22 119.26 123.58 2kgr h ALA 67 Ca 0.00 -0.28 -0.05 0.00 0.00 0.00 0.00 54.91 54.57 2kgr h ALA 67 Cb 0.00 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 2kgr h ALA 67 CO 0.00 0.64 0.05 0.93 0.00 0.00 0.00 179.25 180.87 2kgr h GLU 68 N 0.92 0.68 -0.13 0.00 3.07 -1.96 -2.92 114.58 114.25 2kgr h GLU 68 Ca 0.17 -0.19 -0.15 0.00 -0.50 0.00 0.00 59.36 58.69 2kgr h GLU 68 Cb 0.49 -0.08 0.01 0.00 -0.84 0.00 0.00 28.75 28.33 2kgr h GLU 68 CO 0.02 0.74 -0.51 0.93 -1.40 0.00 0.00 179.01 178.79 2kgr h GLU 69 N 0.53 0.57 -0.50 2.33 4.39 -1.87 -3.02 114.58 117.01 2kgr h GLU 69 Ca 0.12 -0.44 0.00 0.00 0.34 0.00 0.00 59.36 59.38 2kgr h GLU 69 Cb 0.40 0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 29.11 2kgr h GLU 69 CO 0.01 1.07 0.33 0.35 -1.16 0.00 0.00 179.01 179.61 2kgr h PHE 70 N 0.20 0.63 -0.82 4.33 3.57 -1.06 0.12 116.94 123.91 2kgr h PHE 70 Ca -0.03 0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.46 2kgr h PHE 70 Cb 1.14 -0.21 -0.04 0.00 2.79 0.00 0.00 35.95 39.63 2kgr h PHE 70 CO 0.11 0.40 0.40 0.82 -2.23 0.00 0.00 178.31 177.81 2kgr h ILE 71 N 0.68 1.25 0.25 1.41 2.04 -1.55 0.24 117.51 121.83 2kgr h ILE 71 Ca 0.18 -0.71 -0.01 0.00 1.00 0.00 0.00 64.86 65.33 2kgr h ILE 71 Cb -0.07 0.20 0.00 0.00 -0.74 0.00 0.00 36.82 36.21 2kgr h ILE 71 CO -0.04 0.30 -0.12 0.25 0.00 0.00 0.00 178.15 178.55 2kgr h LEU 72 N 1.16 -0.28 0.06 1.44 5.85 -1.29 -2.16 115.31 120.09 2kgr h LEU 72 Ca 0.28 -0.15 0.01 0.00 0.84 0.00 0.00 57.88 58.86 2kgr h LEU 72 Cb 0.11 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.20 2kgr h LEU 72 CO -0.04 -0.01 -0.08 0.00 -0.34 0.00 0.00 178.44 177.97 2kgr h ALA 73 N 0.12 -0.14 0.00 1.25 0.00 -0.81 -2.18 119.26 117.50 2kgr h ALA 73 Ca -0.03 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.81 2kgr h ALA 73 Cb 0.41 0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 2kgr h ALA 73 CO 0.06 -0.60 -0.24 0.52 0.00 0.00 0.00 179.25 178.98 2kgr h MET 74 N -0.18 0.00 -0.13 0.00 2.86 -1.00 -0.11 114.93 116.37 2kgr h MET 74 Ca 0.01 0.00 -0.15 0.00 -2.06 0.00 0.00 59.70 57.51 2kgr h MET 74 Cb 0.18 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.83 2kgr h MET 74 CO -0.04 0.24 -0.54 1.25 1.06 0.00 0.00 176.91 178.88 2kgr h HIS 75 N 0.00 0.49 -0.24 -0.22 6.17 -1.09 -2.05 115.15 118.20 2kgr h HIS 75 Ca -0.00 -0.17 -0.13 0.00 0.71 0.00 0.00 60.37 60.78 2kgr h HIS 75 Cb 0.50 -0.09 -0.01 0.00 2.52 0.00 0.00 27.41 30.32 2kgr h HIS 75 CO 0.00 0.84 -0.38 -0.07 0.71 0.00 0.00 177.93 179.04 2kgr h LEU 76 N 0.30 0.56 -0.77 0.26 3.38 -0.56 -2.73 115.31 115.75 2kgr h LEU 76 Ca 0.01 -0.24 0.05 0.00 0.09 0.00 0.00 57.88 57.79 2kgr h LEU 76 Cb 1.05 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 41.59 2kgr h LEU 76 CO 0.09 0.89 0.47 0.40 0.09 0.00 0.00 178.44 180.38 2kgr h ILE 77 N 0.45 1.05 -0.16 1.22 5.03 -0.74 0.81 117.51 125.16 2kgr h ILE 77 Ca 0.04 -0.30 0.00 0.00 -0.12 0.00 0.00 64.86 64.48 2kgr h ILE 77 Cb 0.86 0.09 -0.01 0.00 -3.03 0.00 0.00 36.82 34.73 2kgr h ILE 77 CO 0.07 0.16 0.10 -0.78 -0.68 0.00 0.00 178.15 177.03 2kgr h ASP 78 N 0.89 0.17 -0.30 1.72 3.58 -1.14 0.26 116.42 121.59 2kgr h ASP 78 Ca 0.33 -0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.76 2kgr h ASP 78 Cb 0.11 -0.04 -0.01 0.00 1.72 0.00 0.00 39.33 41.11 2kgr h ASP 78 CO -0.15 0.12 0.14 0.58 -2.88 0.00 0.00 179.24 177.05 2kgr h VAL 79 N 0.21 1.16 -0.35 2.25 2.07 -1.17 -2.48 116.25 117.94 2kgr h VAL 79 Ca 0.06 -0.48 -0.08 0.00 0.82 0.00 0.00 66.70 67.02 2kgr h VAL 79 Cb -0.01 0.93 -0.02 0.00 -1.52 0.00 0.00 31.29 30.66 2kgr h VAL 79 CO -0.02 0.17 -0.10 0.00 0.02 0.00 0.00 177.57 177.64 2kgr h ALA 80 N 0.99 1.16 0.00 1.67 0.00 -0.66 -1.63 119.26 120.80 2kgr h ALA 80 Ca 0.10 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 2kgr h ALA 80 Cb 0.14 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 2kgr h ALA 80 CO -0.01 0.53 -0.01 1.98 0.00 0.00 0.00 179.25 181.74 2kgr h MET 81 N 0.56 0.00 -0.16 0.00 -1.53 -0.19 0.77 114.93 114.38 2kgr h MET 81 Ca 0.10 0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.36 2kgr h MET 81 Cb 0.51 0.00 0.00 0.00 -0.55 0.00 0.00 31.60 31.56 2kgr h MET 81 CO 0.03 0.01 0.00 0.45 0.14 0.00 0.00 176.91 177.54 2kgr n SER 82 N -3.13 1.30 -0.72 1.39 2.88 -0.62 -4.89 113.62 109.82 2kgr n SER 82 Ca -0.01 -1.73 -0.07 0.00 -1.33 0.00 0.00 58.87 55.73 2kgr n SER 82 Cb 0.18 -0.10 -0.01 0.00 -0.75 0.00 0.00 64.21 63.52 2kgr n SER 82 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kgr n GLY 83 N 1.02 0.36 3.84 0.46 0.00 0.26 -5.01 105.19 106.11 2kgr n GLY 83 Ca 0.14 -0.64 -0.36 0.00 0.00 0.00 0.00 46.02 45.16 2kgr n GLY 83 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2kgr s GLN 84 N -3.78 4.03 0.25 1.61 -1.52 -1.14 -5.05 119.66 114.07 2kgr s GLN 84 Ca 0.00 0.55 -0.30 0.00 -1.95 0.00 0.00 55.36 53.67 2kgr s GLN 84 Cb 0.00 -2.98 -0.09 0.00 -0.22 0.00 0.00 33.01 29.72 2kgr s GLN 84 CO 0.00 0.50 1.15 -2.14 -0.25 0.00 0.00 175.29 174.55 2kgr s PRO 85 N -1.81 4.57 0.10 2.91 0.02 -1.26 -4.57 135.00 134.96 2kgr s PRO 85 Ca 0.36 1.86 -0.13 0.00 0.02 0.00 0.00 61.00 63.11 2kgr s PRO 85 Cb -0.16 -3.20 -0.06 0.00 0.02 0.00 0.00 34.50 31.10 2kgr s PRO 85 CO 0.19 0.08 0.49 -0.51 -0.33 0.00 0.00 177.00 176.92 2kgr s LEU 86 N -1.09 4.37 0.57 -5.54 1.43 -1.26 -5.06 118.68 112.11 2kgr s LEU 86 Ca 0.47 0.99 -0.16 0.00 -1.03 0.00 0.00 54.13 54.40 2kgr s LEU 86 Cb -0.33 -3.06 -0.05 0.00 0.03 0.00 0.00 46.19 42.78 2kgr s LEU 86 CO 0.41 0.17 1.04 -2.84 0.23 0.00 0.00 176.35 175.36 2kgr s PRO 87 N -1.76 3.48 0.31 1.29 0.02 -1.26 -4.97 135.00 132.10 2kgr s PRO 87 Ca 0.34 1.17 -0.00 0.00 0.02 0.00 0.00 61.00 62.52 2kgr s PRO 87 Cb -0.15 -2.06 0.49 0.00 0.02 0.00 0.00 34.50 32.80 2kgr s PRO 87 CO 0.18 -0.68 1.93 -1.00 -0.33 0.00 0.00 177.00 177.10 2kgr h PRO 88 N 0.61 0.91 -4.33 5.54 0.13 -2.05 -3.42 132.00 129.39 2kgr h PRO 88 Ca -0.47 -0.10 -0.31 0.00 -0.87 0.00 0.00 66.00 64.25 2kgr h PRO 88 Cb 1.21 -0.18 -0.27 0.00 0.13 0.00 0.00 31.00 31.89 2kgr h PRO 88 CO 0.58 0.68 -0.75 0.14 -0.23 0.00 0.00 178.00 178.42 2kgr s VAL 89 N -5.59 0.42 0.24 1.56 -7.23 -1.26 -5.12 120.40 103.41 2kgr s VAL 89 Ca -0.10 -0.41 -0.25 0.00 -1.81 0.00 0.00 61.98 59.41 2kgr s VAL 89 Cb 0.17 -0.39 -0.09 0.00 0.56 0.00 0.00 36.38 36.63 2kgr s VAL 89 CO 0.79 -0.01 0.83 -0.22 -0.31 0.00 0.00 175.10 176.18 2kgr s LEU 90 N -0.46 4.47 0.61 1.32 2.96 -1.26 -5.05 118.68 121.27 2kgr s LEU 90 Ca -0.01 1.69 -0.17 0.00 -0.22 0.00 0.00 54.13 55.42 2kgr s LEU 90 Cb -0.04 -3.62 -0.02 0.00 0.50 0.00 0.00 46.19 43.01 2kgr s LEU 90 CO -0.00 0.08 1.12 -2.84 -1.32 0.00 0.00 176.35 173.39 2kgr s PRO 91 N -1.62 3.03 0.57 0.98 0.02 -1.26 -4.93 135.00 131.78 2kgr s PRO 91 Ca 0.42 1.49 0.37 0.00 0.02 0.00 0.00 61.00 63.30 2kgr s PRO 91 Cb -0.21 -1.97 1.84 0.00 0.02 0.00 0.00 34.50 34.18 2kgr s PRO 91 CO 0.25 -1.09 2.12 -1.35 -0.33 0.00 0.00 177.00 176.61 2kgr h PRO 92 N 0.51 0.00 0.00 5.54 0.11 -1.97 -1.78 132.00 134.42 2kgr h PRO 92 Ca -0.48 0.00 -0.05 0.00 0.11 0.00 0.00 66.00 65.58 2kgr h PRO 92 Cb 1.25 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.36 2kgr h PRO 92 CO 0.55 0.00 -0.24 0.93 -0.21 0.00 0.00 178.00 179.04 2kgr h GLU 93 N 0.00 0.00 0.00 1.05 3.07 -1.94 -2.62 114.58 114.13 2kgr h GLU 93 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 2kgr h GLU 93 Cb 0.21 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.12 2kgr h GLU 93 CO 0.00 0.24 -1.05 0.66 -1.40 0.00 0.00 179.01 177.45 2kgr n TYR 94 N -3.50 0.25 -2.75 4.33 4.01 -0.68 -1.46 117.16 117.36 2kgr n TYR 94 Ca -0.00 0.07 -0.42 0.00 -0.16 0.00 0.00 57.90 57.39 2kgr n TYR 94 Cb 0.40 -0.42 -0.03 0.00 -0.31 0.00 0.00 39.34 38.98 2kgr n TYR 94 CO 0.00 0.00 0.00 0.42 -0.46 0.00 0.00 176.86 176.82 2kgr s ILE 95 N -3.20 4.81 0.71 -0.72 1.01 -0.99 -4.87 121.20 117.96 2kgr s ILE 95 Ca 0.04 1.92 -0.16 0.00 0.00 0.00 0.00 60.65 62.44 2kgr s ILE 95 Cb 0.14 -4.26 0.01 0.00 0.01 0.00 0.00 42.46 38.36 2kgr s ILE 95 CO 0.81 0.01 1.01 -0.81 0.00 0.00 0.00 174.94 175.96 2kgr n PRO 96 N 5.07 0.57 -1.74 2.79 -0.04 -1.26 -4.73 135.00 135.65 2kgr n PRO 96 Ca 0.07 0.25 -0.40 0.00 -0.04 0.00 0.00 63.50 63.39 2kgr n PRO 96 Cb 0.49 -2.26 0.02 0.00 -0.04 0.00 0.00 33.50 31.71 2kgr n PRO 96 CO 0.00 0.00 0.00 -2.30 -0.04 0.00 0.00 175.50 173.16 2kgr n PRO 97 N -1.88 2.02 0.00 0.54 -0.02 -1.26 -2.12 135.00 132.27 2kgr n PRO 97 Ca 0.13 0.72 0.00 0.00 -2.02 0.00 0.00 63.50 62.34 2kgr n PRO 97 Cb 0.49 -2.56 0.00 0.00 -0.02 0.00 0.00 33.50 31.42 2kgr n PRO 97 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 2kgr n SER 98 N -0.32 0.00 -0.92 2.55 7.64 -1.26 -4.61 113.62 116.71 2kgr n SER 98 Ca 0.07 0.00 0.11 0.00 1.01 0.00 0.00 58.87 60.06 2kgr n SER 98 Cb 0.42 -0.12 0.27 0.00 -1.01 0.00 0.00 64.21 63.77 2kgr n SER 98 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 2kgr n PHE 99 N -1.25 0.44 1.75 1.43 3.72 -0.90 -4.19 117.46 118.45 2kgr n PHE 99 Ca 0.00 -0.22 0.05 0.00 -0.05 0.00 0.00 57.45 57.23 2kgr n PHE 99 Cb 0.00 0.00 0.32 0.00 -0.94 0.00 0.00 39.48 38.86 2kgr n PHE 99 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 2kgr n ARG 100 N 1.01 0.87 -3.82 -1.08 1.74 -1.11 -4.51 116.66 109.76 2kgr n ARG 100 Ca 0.18 0.00 -0.26 0.00 -0.77 0.00 0.00 57.85 57.00 2kgr n ARG 100 Cb 0.48 -1.19 -0.17 0.00 -1.02 0.00 0.00 32.46 30.56 2kgr n ARG 100 CO 0.00 0.00 0.00 0.50 -1.52 0.00 0.00 177.63 176.61 2kgr s ARG 101 N -2.00 0.99 -0.40 5.56 3.52 -1.26 -5.09 118.95 120.27 2kgr s ARG 101 Ca 0.16 -0.20 0.03 0.00 -0.13 0.00 0.00 55.73 55.59 2kgr s ARG 101 Cb 0.07 -1.54 0.11 0.00 -1.56 0.00 0.00 34.95 32.04 2kgr s ARG 101 CO 0.12 -0.39 0.14 0.08 -0.81 0.00 0.00 175.30 174.45 2kgr s VAL 102 N 1.82 2.09 -0.57 7.11 1.01 -1.26 -5.02 120.40 125.58 2kgr s VAL 102 Ca 0.03 -2.54 0.04 0.00 0.00 0.00 0.00 61.98 59.51 2kgr s VAL 102 Cb -0.14 -2.51 0.15 0.00 0.00 0.00 0.00 36.38 33.88 2kgr s VAL 102 CO -0.07 -0.70 0.37 -0.60 0.00 0.00 0.00 175.10 174.10 2kgr s ARG 103 N 0.58 1.93 -0.23 2.72 6.06 -1.26 -5.04 118.95 123.70 2kgr s ARG 103 Ca 0.13 -2.76 -0.30 0.00 -2.50 0.00 0.00 55.73 50.31 2kgr s ARG 103 Cb -0.21 -2.95 0.16 0.00 0.06 0.00 0.00 34.95 32.01 2kgr s ARG 103 CO -0.07 -1.23 1.21 -0.48 -2.50 0.00 0.00 175.30 172.23 2kgr s LEU 104 N -0.63 -0.17 -0.19 -0.88 2.34 -1.26 -5.07 118.68 112.82 2kgr s LEU 104 Ca 0.22 0.18 -0.14 0.00 0.06 0.00 0.00 54.13 54.45 2kgr s LEU 104 Cb -0.13 1.40 -0.20 0.00 -0.56 0.00 0.00 46.19 46.70 2kgr s LEU 104 CO -0.09 -0.16 0.15 -0.62 -1.06 0.00 0.00 176.35 174.56 2kgr n GLU 105 N 0.57 0.64 -2.31 1.48 1.02 -1.26 -4.97 120.64 115.80 2kgr n GLU 105 Ca -0.04 0.40 -0.21 0.00 -0.02 0.00 0.00 57.16 57.30 2kgr n GLU 105 Cb 0.58 -1.68 -0.02 0.00 -0.02 0.00 0.00 31.44 30.30 2kgr n GLU 105 CO 0.00 0.00 0.00 1.58 1.18 0.00 0.00 177.13 179.89 2kgr n HIS 106 N -4.02 -0.90 -1.71 -0.32 -0.00 -1.26 -4.86 115.22 102.14 2kgr n HIS 106 Ca -0.36 0.00 -0.03 0.00 -0.00 0.00 0.00 57.72 57.33 2kgr n HIS 106 Cb 0.85 -3.89 0.16 0.00 -0.00 0.00 0.00 29.99 27.11 2kgr n HIS 106 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kgr n HIS 107 N -3.80 0.81 0.26 1.57 -0.00 -1.26 -4.76 115.22 108.04 2kgr n HIS 107 Ca -0.24 -1.71 0.12 0.00 -0.00 0.00 0.00 57.72 55.89 2kgr n HIS 107 Cb 0.69 -0.29 0.61 0.00 -0.00 0.00 0.00 29.99 31.00 2kgr n HIS 107 CO 0.00 0.00 0.00 1.12 -0.00 0.00 0.00 176.34 177.46 2kgr h HIS 108 N 1.33 0.00 -3.59 1.57 2.07 -2.04 -3.34 115.15 111.15 2kgr h HIS 108 Ca 0.11 0.00 -0.70 0.00 -2.85 0.00 0.00 60.37 56.93 2kgr h HIS 108 Cb 1.17 0.00 -0.21 0.00 2.57 0.00 0.00 27.41 30.94 2kgr h HIS 108 CO 0.80 0.00 -0.47 -1.58 -3.07 0.00 0.00 177.93 173.61 2kgr s HIS 109 N -3.52 3.23 -0.18 6.12 5.65 -1.26 -5.03 115.29 120.30 2kgr s HIS 109 Ca -0.00 -0.54 -0.28 0.00 0.25 0.00 0.00 55.06 54.49 2kgr s HIS 109 Cb 0.08 -2.51 -0.05 0.00 -1.18 0.00 0.00 32.58 28.91 2kgr s HIS 109 CO 0.29 -0.52 2.15 -1.58 -0.65 0.00 0.00 174.74 174.43 2kgr s HIS 110 N 1.67 1.22 0.00 3.88 2.46 -1.26 -5.18 115.29 118.09 2kgr s HIS 110 Ca 0.05 0.38 0.00 0.00 0.47 0.00 0.00 55.06 55.96 2kgr s HIS 110 Cb -0.18 -3.99 0.00 0.00 -0.13 0.00 0.00 32.58 28.28 2kgr s HIS 110 CO 0.09 -4.26 0.24 0.72 -2.47 0.00 0.00 174.74 169.07