#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 3.05 -1.05 0.52 0.02 -1.26 -4.93 135.00 131.34 2kgr s PRO 2 Ca 0.00 0.22 -0.14 0.00 0.02 0.00 0.00 61.00 61.11 2kgr s PRO 2 Cb 0.00 -4.23 0.20 0.00 0.02 0.00 0.00 34.50 30.49 2kgr s PRO 2 CO 0.00 -2.27 1.16 0.08 -0.33 0.00 0.00 177.00 175.64 2kgr s VAL 3 N 6.87 5.32 -0.25 3.83 1.01 -1.26 -4.69 120.40 131.23 2kgr s VAL 3 Ca 0.50 -2.57 -0.03 0.00 0.00 0.00 0.00 61.98 59.88 2kgr s VAL 3 Cb -0.10 -4.72 0.14 0.00 0.00 0.00 0.00 36.38 31.70 2kgr s VAL 3 CO 0.20 -1.37 0.44 0.00 0.00 0.00 0.00 175.10 174.37 2kgr s ALA 4 N 0.84 -1.40 -0.26 5.51 0.00 -1.26 -5.00 121.76 120.18 2kgr s ALA 4 Ca 0.33 1.26 -0.06 0.00 0.00 0.00 0.00 51.96 53.48 2kgr s ALA 4 Cb -0.06 -1.75 0.01 0.00 0.00 0.00 0.00 23.12 21.32 2kgr s ALA 4 CO -0.06 -1.20 0.22 -1.91 0.00 0.00 0.00 175.76 172.82 2kgr n GLU 5 N 5.39 -2.03 -1.66 0.00 2.13 -1.26 -4.86 120.64 118.36 2kgr n GLU 5 Ca -0.04 1.85 0.00 0.00 0.66 0.00 0.00 57.16 59.63 2kgr n GLU 5 Cb 0.50 -4.25 0.00 0.00 0.27 0.00 0.00 31.44 27.96 2kgr n GLU 5 CO 0.00 0.00 0.00 1.87 -0.41 0.00 0.00 177.13 178.59 2kgr n TRP 6 N 0.03 -2.43 -0.37 4.31 -0.00 -1.24 -4.77 117.44 112.98 2kgr n TRP 6 Ca 0.04 1.45 0.00 0.00 -0.00 0.00 0.00 57.50 58.99 2kgr n TRP 6 Cb 0.17 -2.93 0.00 0.00 -0.00 0.00 0.00 31.31 28.56 2kgr n TRP 6 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 177.69 177.69 2kgr n ALA 7 N 0.92 3.45 -4.00 5.87 0.00 0.20 -4.64 120.51 122.32 2kgr n ALA 7 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.14 2kgr n ALA 7 Cb 0.00 -1.20 -0.16 0.00 0.00 0.00 0.00 19.45 18.09 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 0.41 1.57 0.41 0.00 0.11 -1.26 -4.99 120.40 116.64 2kgr s VAL 8 Ca 0.00 -0.83 -0.25 0.00 -2.93 0.00 0.00 61.98 57.97 2kgr s VAL 8 Cb 0.00 -1.59 -0.11 0.00 -1.53 0.00 0.00 36.38 33.15 2kgr s VAL 8 CO 0.00 0.28 1.02 -2.65 -3.33 0.00 0.00 175.10 170.42 2kgr n PRO 9 N 4.73 1.38 -0.15 1.54 -0.02 -1.26 -4.71 135.00 136.52 2kgr n PRO 9 Ca -0.15 0.50 -0.05 0.00 -2.02 0.00 0.00 63.50 61.77 2kgr n PRO 9 Cb 0.48 -2.04 0.04 0.00 -0.02 0.00 0.00 33.50 31.96 2kgr n PRO 9 CO 0.00 0.00 0.00 0.37 1.98 0.00 0.00 175.50 177.85 2kgr h GLN 10 N 1.62 0.42 -0.84 -0.52 4.15 -1.94 0.20 115.11 118.21 2kgr h GLN 10 Ca -0.44 -0.03 0.08 0.00 0.77 0.00 0.00 58.65 59.03 2kgr h GLN 10 Cb 1.34 -0.10 -0.06 0.00 0.21 0.00 0.00 27.48 28.87 2kgr h GLN 10 CO 0.57 0.28 0.54 0.66 -1.93 0.00 0.00 178.83 178.96 2kgr h SER 11 N 0.44 0.78 -0.11 -0.69 4.64 -1.99 0.57 113.55 117.18 2kgr h SER 11 Ca 0.20 0.01 -0.08 0.00 -0.47 0.00 0.00 61.79 61.45 2kgr h SER 11 Cb 0.13 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 62.07 2kgr h SER 11 CO -0.16 0.48 -0.25 -1.28 -0.87 0.00 0.00 176.83 174.76 2kgr h SER 12 N 0.87 0.41 0.13 4.97 0.87 -1.49 -3.00 113.55 116.32 2kgr h SER 12 Ca 0.37 -0.57 -0.08 0.00 -1.23 0.00 0.00 61.79 60.28 2kgr h SER 12 Cb 0.30 -0.12 -0.01 0.00 -0.44 0.00 0.00 62.40 62.13 2kgr h SER 12 CO -0.14 0.91 -0.28 0.08 -0.53 0.00 0.00 176.83 176.86 2kgr h ARG 13 N -0.07 0.25 -0.75 2.24 0.11 -0.16 -2.21 114.38 113.78 2kgr h ARG 13 Ca -0.00 -0.09 -0.03 0.00 0.10 0.00 0.00 59.98 59.96 2kgr h ARG 13 Cb 0.85 -0.02 -0.03 0.00 1.11 0.00 0.00 29.97 31.88 2kgr h ARG 13 CO 0.05 0.51 0.35 -0.07 0.10 0.00 0.00 179.97 180.92 2kgr h LEU 14 N 0.22 0.98 -0.64 0.08 3.38 -0.91 0.66 115.31 119.08 2kgr h LEU 14 Ca 0.03 -0.12 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 2kgr h LEU 14 Cb 0.62 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 41.09 2kgr h LEU 14 CO 0.04 0.83 0.36 0.50 0.09 0.00 0.00 178.44 180.27 2kgr h LYS 15 N 1.07 0.88 0.00 1.13 3.64 -1.25 -0.44 116.57 121.60 2kgr h LYS 15 Ca 0.26 -0.10 -0.19 0.00 -1.27 0.00 0.00 60.65 59.35 2kgr h LYS 15 Cb 0.13 -0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 31.74 2kgr h LYS 15 CO -0.03 0.66 -0.97 1.88 -2.27 0.00 0.00 179.45 178.72 2kgr h TYR 16 N 0.87 0.00 0.00 1.91 0.05 -1.38 -2.97 116.97 115.46 2kgr h TYR 16 Ca 0.23 0.00 -0.05 0.00 0.05 0.00 0.00 58.73 58.96 2kgr h TYR 16 Cb 0.02 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.75 2kgr h TYR 16 CO -0.01 0.86 -0.24 -0.09 -1.05 0.00 0.00 178.16 177.63 2kgr h ARG 17 N 0.00 0.00 0.00 4.88 2.43 -0.66 0.58 114.38 121.61 2kgr h ARG 17 Ca -0.04 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.13 2kgr h ARG 17 Cb 1.69 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 31.24 2kgr h ARG 17 CO 0.11 0.24 0.00 1.04 -1.51 0.00 0.00 179.97 179.84 2kgr n GLN 18 N -3.62 0.13 -2.68 0.20 6.02 -0.19 0.06 117.38 117.29 2kgr n GLN 18 Ca -0.01 0.20 -0.02 0.00 -0.01 0.00 0.00 57.00 57.16 2kgr n GLN 18 Cb 0.37 -1.68 0.11 0.00 1.02 0.00 0.00 30.24 30.06 2kgr n GLN 18 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 2kgr n LEU 19 N -1.92 -0.87 0.00 1.08 7.94 -0.74 0.88 117.00 123.36 2kgr n LEU 19 Ca 0.05 -3.17 0.00 0.00 -1.11 0.00 0.00 56.01 51.78 2kgr n LEU 19 Cb 0.33 0.16 0.00 0.00 0.53 0.00 0.00 43.42 44.44 2kgr n LEU 19 CO 0.25 1.58 0.16 0.33 -1.11 0.00 0.00 177.39 178.60 2kgr n PHE 20 N -1.35 0.00 -0.27 1.96 -0.00 0.20 -4.85 117.46 113.14 2kgr n PHE 20 Ca -0.13 0.00 0.08 0.00 -0.00 0.00 0.00 57.45 57.40 2kgr n PHE 20 Cb 0.86 0.00 0.22 0.00 -0.00 0.00 0.00 39.48 40.57 2kgr n PHE 20 CO 0.00 0.00 0.00 -0.97 -0.00 0.00 0.00 176.76 175.79 2kgr h ASN 21 N 0.00 0.01 0.87 -2.13 -1.24 0.10 0.54 115.58 113.72 2kgr h ASN 21 Ca 0.00 0.17 -0.05 0.00 0.71 0.00 0.00 56.30 57.12 2kgr h ASN 21 Cb 0.00 0.22 -0.01 0.00 0.73 0.00 0.00 38.32 39.27 2kgr h ASN 21 CO 0.00 -0.08 -0.25 0.28 -1.29 0.00 0.00 177.43 176.09 2kgr h SER 22 N 0.25 0.00 0.16 1.15 0.02 0.22 -2.43 113.55 112.93 2kgr h SER 22 Ca 0.47 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.42 2kgr h SER 22 Cb 0.86 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.40 2kgr h SER 22 CO -0.57 0.25 -0.47 1.41 -1.14 0.00 0.00 176.83 176.31 2kgr n HIS 23 N -3.44 0.00 -2.04 3.45 8.25 0.18 -4.91 115.22 116.71 2kgr n HIS 23 Ca -0.00 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.04 2kgr n HIS 23 Cb 0.44 -0.08 -0.03 0.00 1.12 0.00 0.00 29.99 31.44 2kgr n HIS 23 CO 0.00 0.00 0.00 0.34 0.64 0.00 0.00 176.34 177.32 2kgr s ASP 24 N -2.64 6.65 0.00 0.41 2.15 -0.54 -4.71 116.67 117.99 2kgr s ASP 24 Ca 0.18 2.15 0.00 0.00 0.43 0.00 0.00 52.55 55.31 2kgr s ASP 24 Cb 0.18 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.27 2kgr s ASP 24 CO 0.62 -0.95 0.43 2.29 -0.17 0.00 0.00 175.17 177.39 2kgr n LYS 25 N 7.15 0.00 -4.85 4.34 2.85 -1.26 -5.02 118.16 121.37 2kgr n LYS 25 Ca 0.17 0.00 -0.28 0.00 -1.05 0.00 0.00 58.31 57.15 2kgr n LYS 25 Cb 0.43 0.00 -0.17 0.00 -0.65 0.00 0.00 35.03 34.64 2kgr n LYS 25 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 177.40 178.30 2kgr s THR 26 N 0.00 1.56 0.56 0.58 -4.23 -1.26 -5.11 115.64 107.73 2kgr s THR 26 Ca 0.00 -0.72 -0.21 0.00 -1.18 0.00 0.00 61.69 59.57 2kgr s THR 26 Cb 0.00 -1.38 -0.05 0.00 1.34 0.00 0.00 72.50 72.42 2kgr s THR 26 CO 0.00 0.45 1.36 0.80 -0.54 0.00 0.00 174.62 176.69 2kgr n MET 27 N 3.71 1.66 -1.57 3.99 1.56 -1.26 -4.44 117.12 120.77 2kgr n MET 27 Ca -0.21 0.61 -0.01 0.00 -0.27 0.00 0.00 57.70 57.83 2kgr n MET 27 Cb 0.52 -2.58 -0.01 0.00 2.15 0.00 0.00 33.22 33.30 2kgr n MET 27 CO 0.00 0.00 0.00 0.43 -0.73 0.00 0.00 175.97 175.67 2kgr n SER 28 N -1.08 -2.10 -2.56 6.12 7.64 -1.26 -4.79 113.62 115.59 2kgr n SER 28 Ca 0.11 0.26 -0.06 0.00 1.01 0.00 0.00 58.87 60.19 2kgr n SER 28 Cb 0.45 -1.74 -0.04 0.00 -1.01 0.00 0.00 64.21 61.88 2kgr n SER 28 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kgr n GLY 29 N 0.30 1.80 3.55 0.23 0.00 -1.26 -4.60 105.19 105.21 2kgr n GLY 29 Ca -0.06 -0.37 -0.13 0.00 0.00 0.00 0.00 46.02 45.47 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 2.92 -0.76 0.17 1.61 0.00 -1.26 -4.36 115.29 113.60 2kgr s HIS 30 Ca 0.19 1.78 -0.25 0.00 -3.00 0.00 0.00 55.06 53.78 2kgr s HIS 30 Cb 0.08 0.31 -0.08 0.00 -4.00 0.00 0.00 32.58 28.89 2kgr s HIS 30 CO -0.00 -0.37 0.78 -0.51 -1.00 0.00 0.00 174.74 173.63 2kgr s LEU 31 N 0.60 4.57 0.97 5.38 1.43 0.11 -4.86 118.68 126.88 2kgr s LEU 31 Ca -0.02 1.64 -0.15 0.00 -1.03 0.00 0.00 54.13 54.57 2kgr s LEU 31 Cb -0.05 -3.33 0.18 0.00 0.03 0.00 0.00 46.19 43.02 2kgr s LEU 31 CO -0.03 0.19 1.23 0.42 0.23 0.00 0.00 176.35 178.39 2kgr s THR 32 N -1.18 1.93 0.07 5.49 -4.23 -1.26 0.17 115.64 116.63 2kgr s THR 32 Ca 0.36 0.00 -0.22 0.00 -1.18 0.00 0.00 61.69 60.66 2kgr s THR 32 Cb -0.23 -2.87 -0.09 0.00 1.34 0.00 0.00 72.50 70.65 2kgr s THR 32 CO 0.26 0.00 1.35 1.23 -0.54 0.00 0.00 174.62 176.92 2kgr h GLY 33 N -1.67 -1.22 0.17 3.99 0.00 -1.74 0.46 103.07 103.05 2kgr h GLY 33 Ca -0.46 0.63 0.15 0.00 0.00 0.00 0.00 47.33 47.66 2kgr h GLY 33 CO 0.46 -0.34 0.38 -2.55 0.00 0.00 0.00 176.54 174.50 2kgr h PRO 34 N -0.44 0.52 0.32 4.80 0.11 -1.94 0.12 132.00 135.49 2kgr h PRO 34 Ca 0.01 -0.03 -0.02 0.00 0.11 0.00 0.00 66.00 66.07 2kgr h PRO 34 Cb 0.46 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 31.46 2kgr h PRO 34 CO -0.22 0.35 -0.15 1.96 -0.21 0.00 0.00 178.00 179.72 2kgr h GLN 35 N 0.54 -0.42 -0.16 1.05 4.20 -1.82 0.22 115.11 118.73 2kgr h GLN 35 Ca 0.45 0.03 0.02 0.00 0.06 0.00 0.00 58.65 59.21 2kgr h GLN 35 Cb 0.67 0.09 -0.02 0.00 0.30 0.00 0.00 27.48 28.53 2kgr h GLN 35 CO -0.39 -0.26 0.05 0.00 -0.67 0.00 0.00 178.83 177.56 2kgr h ALA 36 N 0.22 0.17 -0.58 3.87 0.00 -0.42 -2.78 119.26 119.74 2kgr h ALA 36 Ca -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 2kgr h ALA 36 Cb 0.35 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 2kgr h ALA 36 CO 0.07 -0.39 0.27 0.00 0.00 0.00 0.00 179.25 179.20 2kgr h ARG 37 N 0.12 0.83 -0.77 0.00 3.08 -0.66 0.10 114.38 117.08 2kgr h ARG 37 Ca 0.07 -0.11 -0.03 0.00 0.07 0.00 0.00 59.98 59.98 2kgr h ARG 37 Cb 0.04 -0.16 -0.04 0.00 0.08 0.00 0.00 29.97 29.90 2kgr h ARG 37 CO -0.07 0.65 0.36 1.15 -1.07 0.00 0.00 179.97 180.99 2kgr h THR 38 N 0.82 1.25 -0.09 2.04 2.02 -0.68 0.42 112.91 118.69 2kgr h THR 38 Ca 0.20 -0.71 -0.24 0.00 0.77 0.00 0.00 66.41 66.44 2kgr h THR 38 Cb 0.11 0.29 0.01 0.00 -1.74 0.00 0.00 68.15 66.82 2kgr h THR 38 CO -0.02 0.30 -0.88 0.40 0.37 0.00 0.00 175.52 175.68 2kgr h ILE 39 N 1.09 1.28 -0.51 3.11 2.04 -1.21 -3.30 117.51 120.01 2kgr h ILE 39 Ca 0.26 -2.08 0.05 0.00 1.00 0.00 0.00 64.86 64.10 2kgr h ILE 39 Cb 0.13 2.15 -0.05 0.00 -0.74 0.00 0.00 36.82 38.31 2kgr h ILE 39 CO -0.03 0.65 0.24 -0.07 0.00 0.00 0.00 178.15 178.94 2kgr h LEU 40 N 0.47 0.33 -1.21 1.44 3.38 -0.39 -2.03 115.31 117.31 2kgr h LEU 40 Ca -0.08 0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.92 2kgr h LEU 40 Cb 1.52 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 42.25 2kgr h LEU 40 CO 0.18 0.22 0.00 0.00 0.09 0.00 0.00 178.44 178.93 2kgr h MET 41 N 0.47 0.00 0.00 1.13 -0.00 -1.01 -2.46 114.93 113.07 2kgr h MET 41 Ca 0.23 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.93 2kgr h MET 41 Cb 0.17 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.77 2kgr h MET 41 CO -0.18 0.00 0.00 1.04 -0.00 0.00 0.00 176.91 177.77 2kgr n GLN 42 N -2.55 0.36 0.00 -0.10 1.13 -0.76 -2.08 117.38 113.37 2kgr n GLN 42 Ca 0.01 0.08 0.15 0.00 -1.94 0.00 0.00 57.00 55.29 2kgr n GLN 42 Cb 0.21 -1.50 0.73 0.00 0.11 0.00 0.00 30.24 29.79 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 -1.18 0.24 -1.18 1.08 3.41 -0.93 -4.89 113.62 110.17 2kgr n SER 43 Ca 0.10 -0.54 -0.15 0.00 -0.26 0.00 0.00 58.87 58.03 2kgr n SER 43 Cb 0.11 -0.13 -0.06 0.00 -0.26 0.00 0.00 64.21 63.87 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 -1.04 -4.74 -4.90 4.04 7.64 -0.88 -5.00 113.62 108.74 2kgr n SER 44 Ca 0.17 0.33 -0.33 0.00 1.01 0.00 0.00 58.87 60.05 2kgr n SER 44 Cb 0.23 -3.56 -0.05 0.00 -1.01 0.00 0.00 64.21 59.82 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 -3.42 4.33 0.59 -3.43 1.43 -1.26 -5.08 118.68 111.84 2kgr s LEU 45 Ca 0.00 0.50 -0.20 0.00 -1.03 0.00 0.00 54.13 53.40 2kgr s LEU 45 Cb 0.00 -2.96 -0.03 0.00 0.03 0.00 0.00 46.19 43.23 2kgr s LEU 45 CO 0.00 0.17 1.28 -2.84 0.23 0.00 0.00 176.35 175.19 2kgr s PRO 46 N -2.25 2.92 0.59 1.29 0.02 -1.26 -4.84 135.00 131.47 2kgr s PRO 46 Ca 0.34 2.03 0.37 0.00 0.02 0.00 0.00 61.00 63.76 2kgr s PRO 46 Cb -0.13 -2.03 1.71 0.00 0.02 0.00 0.00 34.50 34.08 2kgr s PRO 46 CO 0.22 -1.30 2.11 -0.56 -0.33 0.00 0.00 177.00 177.14 2kgr h GLN 47 N 1.01 0.00 -0.80 5.54 -0.00 -1.98 -0.80 115.11 118.07 2kgr h GLN 47 Ca -0.51 0.00 -0.04 0.00 -0.00 0.00 0.00 58.65 58.10 2kgr h GLN 47 Cb 1.31 0.00 -0.04 0.00 -0.00 0.00 0.00 27.48 28.75 2kgr h GLN 47 CO 0.55 0.00 0.33 0.00 -0.00 0.00 0.00 178.83 179.71 2kgr h ALA 48 N 2.00 1.06 -0.16 0.06 0.00 -1.99 0.28 119.26 120.51 2kgr h ALA 48 Ca -0.00 -0.19 -0.17 0.00 0.00 0.00 0.00 54.91 54.55 2kgr h ALA 48 Cb 0.35 -0.32 0.01 0.00 0.00 0.00 0.00 17.79 17.83 2kgr h ALA 48 CO 0.00 0.67 -0.56 1.96 0.00 0.00 0.00 179.25 181.32 2kgr h GLN 49 N 1.17 0.67 -0.79 0.00 1.08 -1.55 -3.00 115.11 112.69 2kgr h GLN 49 Ca 0.27 -0.50 -0.02 0.00 -1.45 0.00 0.00 58.65 56.95 2kgr h GLN 49 Cb 0.21 0.09 -0.04 0.00 -0.05 0.00 0.00 27.48 27.69 2kgr h GLN 49 CO -0.02 1.12 0.41 -0.07 -0.95 0.00 0.00 178.83 179.31 2kgr h LEU 50 N 0.35 1.00 -0.85 1.46 3.38 -1.02 -1.22 115.31 118.40 2kgr h LEU 50 Ca -0.03 -0.10 -0.07 0.00 0.09 0.00 0.00 57.88 57.77 2kgr h LEU 50 Cb 1.19 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 41.66 2kgr h LEU 50 CO 0.12 0.82 0.05 0.00 0.09 0.00 0.00 178.44 179.52 2kgr h ALA 51 N 1.34 1.05 -0.12 1.53 0.00 -0.45 0.44 119.26 123.05 2kgr h ALA 51 Ca 0.27 -0.26 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 2kgr h ALA 51 Cb 0.07 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.63 2kgr h ALA 51 CO -0.04 0.60 0.01 1.03 0.00 0.00 0.00 179.25 180.85 2kgr h SER 52 N 0.85 0.19 -0.50 0.00 0.87 -1.28 -1.40 113.55 112.29 2kgr h SER 52 Ca 0.17 -0.28 -0.06 0.00 -1.23 0.00 0.00 61.79 60.38 2kgr h SER 52 Cb 0.43 -0.05 -0.02 0.00 -0.44 0.00 0.00 62.40 62.32 2kgr h SER 52 CO 0.01 0.42 0.08 0.40 -0.53 0.00 0.00 176.83 177.22 2kgr h ILE 53 N -0.05 1.24 -0.00 2.23 2.04 -1.01 -1.75 117.51 120.21 2kgr h ILE 53 Ca 0.03 -0.93 0.01 0.00 1.00 0.00 0.00 64.86 64.97 2kgr h ILE 53 Cb 0.32 0.73 -0.01 0.00 -0.74 0.00 0.00 36.82 37.12 2kgr h ILE 53 CO 0.00 0.34 -0.05 -0.25 0.00 0.00 0.00 178.15 178.20 2kgr h TRP 54 N 0.83 -0.11 -0.36 1.37 2.91 0.00 0.27 115.95 120.86 2kgr h TRP 54 Ca 0.17 0.00 -0.01 0.00 1.13 0.00 0.00 58.89 60.19 2kgr h TRP 54 Cb 0.38 0.05 -0.02 0.00 -0.51 0.00 0.00 29.16 29.06 2kgr h TRP 54 CO 0.02 -0.07 0.18 -0.97 -1.03 0.00 0.00 178.44 176.57 2kgr h ASN 55 N -0.08 0.44 0.63 2.65 -0.73 -0.98 0.47 115.58 117.99 2kgr h ASN 55 Ca 0.02 -0.03 -0.17 0.00 1.87 0.00 0.00 56.30 57.99 2kgr h ASN 55 Cb 0.10 -0.11 -0.02 0.00 0.27 0.00 0.00 38.32 38.57 2kgr h ASN 55 CO -0.05 0.37 -0.76 -0.07 -0.37 0.00 0.00 177.43 176.55 2kgr h LEU 56 N 0.50 0.12 0.00 0.34 3.38 -0.87 -3.38 115.31 115.41 2kgr h LEU 56 Ca 0.13 -0.09 -0.08 0.00 0.09 0.00 0.00 57.88 57.93 2kgr h LEU 56 Cb 0.04 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 2kgr h LEU 56 CO -0.02 0.84 -0.46 -1.28 0.09 0.00 0.00 178.44 177.61 2kgr h SER 57 N 0.06 0.00 -2.70 -0.43 0.87 0.99 -3.44 113.55 108.89 2kgr h SER 57 Ca -0.02 -0.77 -0.57 0.00 -1.23 0.00 0.00 61.79 59.20 2kgr h SER 57 Cb 1.34 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 63.28 2kgr h SER 57 CO 0.11 1.15 1.19 -0.62 -0.53 0.00 0.00 176.83 178.13 2kgr s ASP 58 N -6.41 6.20 0.09 6.23 -1.08 0.01 -4.85 116.67 116.87 2kgr s ASP 58 Ca -0.22 1.56 0.20 0.00 -0.52 0.00 0.00 52.55 53.57 2kgr s ASP 58 Cb 0.00 -2.53 -0.11 0.00 -1.46 0.00 0.00 42.92 38.82 2kgr s ASP 58 CO 0.62 -1.42 0.83 -0.38 0.52 0.00 0.00 175.17 175.34 2kgr n ILE 59 N 6.75 0.81 0.30 4.11 2.08 -1.26 -4.04 119.36 128.10 2kgr n ILE 59 Ca 0.20 -0.62 0.11 0.00 0.56 0.00 0.00 62.75 63.01 2kgr n ILE 59 Cb 0.46 -0.46 -0.09 0.00 -0.75 0.00 0.00 39.64 38.80 2kgr n ILE 59 CO 0.00 0.00 0.00 -0.67 0.56 0.00 0.00 176.55 176.44 2kgr n ASP 60 N -2.71 0.43 -1.76 4.38 2.03 -1.26 -4.95 116.55 112.70 2kgr n ASP 60 Ca -0.06 -0.14 -0.14 0.00 0.52 0.00 0.00 54.79 54.97 2kgr n ASP 60 Cb 0.70 1.30 0.00 0.00 -0.72 0.00 0.00 41.12 42.41 2kgr n ASP 60 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kgr n GLN 61 N -2.15 -1.77 0.01 -0.67 6.02 -1.26 -4.90 117.38 112.67 2kgr n GLN 61 Ca -0.01 0.67 0.12 0.00 -0.01 0.00 0.00 57.00 57.77 2kgr n GLN 61 Cb 0.50 -4.95 0.27 0.00 1.02 0.00 0.00 30.24 27.09 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 -0.83 0.48 -0.16 1.08 2.03 -1.26 -4.92 116.55 112.97 2kgr n ASP 62 Ca -0.14 -0.10 -0.02 0.00 0.52 0.00 0.00 54.79 55.05 2kgr n ASP 62 Cb 0.61 0.16 -0.00 0.00 -0.72 0.00 0.00 41.12 41.17 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 1.47 0.40 3.12 0.27 0.00 -1.26 -5.00 105.19 104.19 2kgr n GLY 63 Ca 0.05 -0.91 -0.11 0.00 0.00 0.00 0.00 46.02 45.05 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 -3.14 0.53 -0.18 1.61 1.02 -1.26 -1.83 119.74 116.49 2kgr s LYS 64 Ca 0.00 -0.50 0.01 0.00 0.02 0.00 0.00 55.97 55.49 2kgr s LYS 64 Cb 0.00 0.22 0.03 0.00 -0.52 0.00 0.00 37.83 37.55 2kgr s LYS 64 CO 0.00 -0.13 -0.16 -0.51 -0.92 0.00 0.00 175.35 173.63 2kgr s LEU 65 N -1.63 2.11 0.00 3.17 1.43 0.13 -4.89 118.68 119.00 2kgr s LEU 65 Ca -0.12 -0.70 -0.02 0.00 -1.03 0.00 0.00 54.13 52.27 2kgr s LEU 65 Cb -0.06 -1.34 0.03 0.00 0.03 0.00 0.00 46.19 44.85 2kgr s LEU 65 CO -0.00 -0.06 0.13 0.35 0.23 0.00 0.00 176.35 177.00 2kgr n THR 66 N 4.67 0.00 0.12 5.49 -2.24 -1.26 0.06 114.28 121.12 2kgr n THR 66 Ca -0.18 -0.08 -0.13 0.00 -2.27 0.00 0.00 64.05 61.39 2kgr n THR 66 Cb 0.49 -1.46 -0.08 0.00 -2.10 0.00 0.00 70.33 67.18 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 -2.03 -0.31 -0.33 6.98 0.00 -1.99 0.94 119.26 122.52 2kgr h ALA 67 Ca -0.05 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.66 2kgr h ALA 67 Cb 0.14 0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 2kgr h ALA 67 CO 0.03 -0.53 0.05 0.93 0.00 0.00 0.00 179.25 179.74 2kgr h GLU 68 N -0.60 0.49 -0.16 0.00 3.07 -1.96 0.49 114.58 115.90 2kgr h GLU 68 Ca -0.03 -0.08 -0.18 0.00 -0.50 0.00 0.00 59.36 58.56 2kgr h GLU 68 Cb 0.44 -0.08 0.01 0.00 -0.84 0.00 0.00 28.75 28.27 2kgr h GLU 68 CO 0.05 0.48 -0.61 0.93 -1.40 0.00 0.00 179.01 178.46 2kgr h GLU 69 N 0.48 0.70 -0.82 2.33 5.08 -1.89 -1.66 114.58 118.79 2kgr h GLU 69 Ca 0.11 -0.54 0.02 0.00 -1.00 0.00 0.00 59.36 57.95 2kgr h GLU 69 Cb 0.23 0.10 -0.04 0.00 0.50 0.00 0.00 28.75 29.54 2kgr h GLU 69 CO 0.00 1.15 0.54 0.35 -1.00 0.00 0.00 179.01 180.05 2kgr h PHE 70 N 0.39 1.01 -0.44 4.33 3.04 -0.38 0.08 116.94 124.98 2kgr h PHE 70 Ca -0.03 0.02 0.05 0.00 3.98 0.00 0.00 57.97 61.99 2kgr h PHE 70 Cb 1.24 -0.34 -0.05 0.00 2.56 0.00 0.00 35.95 39.36 2kgr h PHE 70 CO 0.09 0.62 0.17 0.82 -2.02 0.00 0.00 178.31 178.00 2kgr h ILE 71 N 1.08 0.89 0.25 1.41 2.04 -0.78 0.05 117.51 122.46 2kgr h ILE 71 Ca 0.31 -0.12 -0.01 0.00 1.00 0.00 0.00 64.86 66.03 2kgr h ILE 71 Cb -0.09 0.51 0.00 0.00 -0.74 0.00 0.00 36.82 36.50 2kgr h ILE 71 CO -0.08 0.06 -0.12 0.25 0.00 0.00 0.00 178.15 178.26 2kgr h LEU 72 N 0.36 -0.29 0.23 1.44 5.85 -0.60 -1.32 115.31 120.98 2kgr h LEU 72 Ca 0.20 -0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.90 2kgr h LEU 72 Cb 0.17 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.26 2kgr h LEU 72 CO -0.19 -0.18 -0.20 0.00 -0.34 0.00 0.00 178.44 177.54 2kgr h ALA 73 N 0.37 -0.42 0.00 1.25 0.00 -0.77 -1.55 119.26 118.13 2kgr h ALA 73 Ca -0.03 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.76 2kgr h ALA 73 Cb 0.29 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 2kgr h ALA 73 CO 0.06 -0.76 -0.24 0.52 0.00 0.00 0.00 179.25 178.83 2kgr h MET 74 N -0.44 0.00 -0.20 0.00 2.86 -1.00 -0.21 114.93 115.94 2kgr h MET 74 Ca -0.01 0.00 -0.13 0.00 -2.06 0.00 0.00 59.70 57.51 2kgr h MET 74 Cb 0.40 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.05 2kgr h MET 74 CO -0.03 0.24 -0.41 1.25 1.06 0.00 0.00 176.91 179.02 2kgr h HIS 75 N 0.00 0.54 -0.23 -0.22 6.17 -0.86 -0.30 115.15 120.25 2kgr h HIS 75 Ca -0.00 -0.16 -0.14 0.00 0.71 0.00 0.00 60.37 60.79 2kgr h HIS 75 Cb 0.48 -0.12 -0.01 0.00 2.52 0.00 0.00 27.41 30.28 2kgr h HIS 75 CO 0.00 0.80 -0.42 -0.07 0.71 0.00 0.00 177.93 178.95 2kgr h LEU 76 N 0.38 0.59 -0.66 0.26 3.38 -0.14 -0.93 115.31 118.19 2kgr h LEU 76 Ca 0.03 -0.27 0.03 0.00 0.09 0.00 0.00 57.88 57.77 2kgr h LEU 76 Cb 0.89 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 41.43 2kgr h LEU 76 CO 0.07 0.94 0.40 0.40 0.09 0.00 0.00 178.44 180.34 2kgr h ILE 77 N 0.45 1.07 -0.67 1.22 5.03 -0.73 0.40 117.51 124.27 2kgr h ILE 77 Ca 0.03 -0.27 -0.04 0.00 -0.12 0.00 0.00 64.86 64.47 2kgr h ILE 77 Cb 0.93 0.22 -0.03 0.00 -3.03 0.00 0.00 36.82 34.90 2kgr h ILE 77 CO 0.08 0.14 0.27 -0.78 -0.68 0.00 0.00 178.15 177.19 2kgr h ASP 78 N 0.78 0.93 -0.44 1.72 1.82 -0.64 0.29 116.42 120.88 2kgr h ASP 78 Ca 0.27 -0.17 -0.02 0.00 -0.39 0.00 0.00 57.03 56.72 2kgr h ASP 78 Cb 0.04 -0.24 -0.02 0.00 0.68 0.00 0.00 39.33 39.79 2kgr h ASP 78 CO -0.12 0.84 0.20 0.58 -1.61 0.00 0.00 179.24 179.14 2kgr h VAL 79 N 0.95 1.19 -0.65 2.25 2.07 -0.82 -1.21 116.25 120.03 2kgr h VAL 79 Ca 0.22 -0.54 -0.03 0.00 0.82 0.00 0.00 66.70 67.18 2kgr h VAL 79 Cb 0.20 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 30.67 2kgr h VAL 79 CO -0.02 0.21 0.30 0.00 0.02 0.00 0.00 177.57 178.07 2kgr h ALA 80 N 1.05 0.84 0.00 1.67 0.00 -0.48 -1.65 119.26 120.69 2kgr h ALA 80 Ca 0.15 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 2kgr h ALA 80 Cb 0.14 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 17.67 2kgr h ALA 80 CO -0.02 0.42 -0.06 0.52 0.00 0.00 0.00 179.25 180.12 2kgr h MET 81 N 0.90 0.00 -0.01 0.00 2.07 -0.14 0.34 114.93 118.10 2kgr h MET 81 Ca 0.22 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.85 2kgr h MET 81 Cb 0.15 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 29.88 2kgr h MET 81 CO -0.02 0.06 0.00 0.43 1.07 0.00 0.00 176.91 178.44 2kgr n SER 82 N -3.82 0.22 0.00 1.22 7.64 -0.48 -4.86 113.62 113.54 2kgr n SER 82 Ca -0.03 -1.25 0.00 0.00 1.01 0.00 0.00 58.87 58.60 2kgr n SER 82 Cb 0.15 -0.01 0.00 0.00 -1.01 0.00 0.00 64.21 63.34 2kgr n SER 82 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kgr n GLY 83 N 0.94 0.55 3.87 0.23 0.00 0.11 -5.04 105.19 105.85 2kgr n GLY 83 Ca 0.19 -0.40 -0.34 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.84 3.75 0.55 1.61 -1.52 -0.99 -5.03 119.66 117.19 2kgr s GLN 84 Ca 0.00 0.16 -0.19 0.00 -1.95 0.00 0.00 55.36 53.38 2kgr s GLN 84 Cb 0.00 -2.93 -0.06 0.00 -0.22 0.00 0.00 33.01 29.80 2kgr s GLN 84 CO 0.00 0.51 1.11 -2.14 -0.25 0.00 0.00 175.29 174.52 2kgr s PRO 85 N -2.13 3.37 0.14 2.91 0.02 -1.26 -4.23 135.00 133.81 2kgr s PRO 85 Ca 0.36 1.52 -0.14 0.00 0.02 0.00 0.00 61.00 62.76 2kgr s PRO 85 Cb -0.13 -2.02 -0.07 0.00 0.02 0.00 0.00 34.50 32.30 2kgr s PRO 85 CO 0.20 -0.82 0.54 -0.51 -0.33 0.00 0.00 177.00 176.08 2kgr s LEU 86 N -3.90 4.35 0.58 -5.54 1.43 -1.26 -4.94 118.68 109.39 2kgr s LEU 86 Ca 0.71 1.07 -0.17 0.00 -1.03 0.00 0.00 54.13 54.71 2kgr s LEU 86 Cb -0.22 -3.24 -0.04 0.00 0.03 0.00 0.00 46.19 42.72 2kgr s LEU 86 CO 0.28 0.11 1.06 -2.84 0.23 0.00 0.00 176.35 175.19 2kgr s PRO 87 N -1.92 3.38 -0.02 1.29 0.02 -1.26 -5.00 135.00 131.48 2kgr s PRO 87 Ca 0.37 1.26 -0.21 0.00 0.02 0.00 0.00 61.00 62.44 2kgr s PRO 87 Cb -0.15 -2.04 -0.26 0.00 0.02 0.00 0.00 34.50 32.07 2kgr s PRO 87 CO 0.19 -0.77 1.02 -1.35 -0.33 0.00 0.00 177.00 175.76 2kgr h PRO 88 N 0.64 0.34 -6.35 5.54 0.11 -2.00 -3.46 132.00 126.82 2kgr h PRO 88 Ca -0.47 -0.43 -0.60 0.00 0.11 0.00 0.00 66.00 64.61 2kgr h PRO 88 Cb 1.22 0.14 -0.19 0.00 0.11 0.00 0.00 31.00 32.28 2kgr h PRO 88 CO 0.57 1.13 -0.82 0.08 -0.21 0.00 0.00 178.00 178.76 2kgr s VAL 89 N -2.93 2.06 0.19 3.15 1.01 -1.26 -5.02 120.40 117.60 2kgr s VAL 89 Ca -0.14 -1.88 -0.26 0.00 0.00 0.00 0.00 61.98 59.71 2kgr s VAL 89 Cb 0.02 -1.92 -0.08 0.00 0.00 0.00 0.00 36.38 34.40 2kgr s VAL 89 CO 0.81 -0.15 0.80 -0.22 0.00 0.00 0.00 175.10 176.35 2kgr s LEU 90 N -2.47 4.58 0.48 3.92 2.96 -1.26 -5.06 118.68 121.84 2kgr s LEU 90 Ca 0.16 1.69 -0.15 0.00 -0.22 0.00 0.00 54.13 55.61 2kgr s LEU 90 Cb -0.08 -3.38 -0.07 0.00 0.50 0.00 0.00 46.19 43.16 2kgr s LEU 90 CO 0.07 0.18 0.92 -2.84 -1.32 0.00 0.00 176.35 173.37 2kgr s PRO 91 N -1.23 3.89 0.64 0.98 0.02 -1.26 -4.95 135.00 133.09 2kgr s PRO 91 Ca 0.37 0.80 0.43 0.00 0.02 0.00 0.00 61.00 62.62 2kgr s PRO 91 Cb -0.23 -2.21 2.32 0.00 0.02 0.00 0.00 34.50 34.39 2kgr s PRO 91 CO 0.27 -0.20 2.30 -1.00 -0.33 0.00 0.00 177.00 178.04 2kgr h PRO 92 N 1.00 0.00 0.00 5.54 0.13 -1.97 0.08 132.00 136.78 2kgr h PRO 92 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 2kgr h PRO 92 Cb 1.19 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 2kgr h PRO 92 CO 0.62 0.00 0.00 0.93 -0.23 0.00 0.00 178.00 179.32 2kgr h GLU 93 N 0.00 0.00 -0.25 0.86 4.39 -2.00 -3.04 114.58 114.54 2kgr h GLU 93 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 2kgr h GLU 93 Cb 0.03 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.68 2kgr h GLU 93 CO 0.00 0.00 0.00 0.66 -1.16 0.00 0.00 179.01 178.51 2kgr n TYR 94 N -3.08 0.31 -2.74 4.33 4.02 0.01 0.63 117.16 120.64 2kgr n TYR 94 Ca 0.03 -0.16 -0.43 0.00 -0.01 0.00 0.00 57.90 57.33 2kgr n TYR 94 Cb 0.45 -0.00 -0.03 0.00 -0.02 0.00 0.00 39.34 39.74 2kgr n TYR 94 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 176.86 176.27 2kgr s ILE 95 N -1.63 4.73 0.66 -0.72 1.01 -1.15 -4.92 121.20 119.18 2kgr s ILE 95 Ca 0.34 1.88 -0.17 0.00 0.00 0.00 0.00 60.65 62.69 2kgr s ILE 95 Cb 0.21 -4.25 -0.00 0.00 0.01 0.00 0.00 42.46 38.43 2kgr s ILE 95 CO 0.30 -0.14 1.22 -2.84 0.00 0.00 0.00 174.94 173.48 2kgr s PRO 96 N 3.07 2.58 0.39 2.79 0.02 -1.26 -4.73 135.00 137.86 2kgr s PRO 96 Ca 0.41 1.83 0.08 0.00 0.02 0.00 0.00 61.00 63.34 2kgr s PRO 96 Cb -0.15 -1.88 0.79 0.00 0.02 0.00 0.00 34.50 33.28 2kgr s PRO 96 CO 0.07 -1.52 1.97 -1.35 -0.33 0.00 0.00 177.00 175.84 2kgr h PRO 97 N 0.35 0.39 0.00 5.54 0.11 -1.98 -2.19 132.00 134.23 2kgr h PRO 97 Ca -0.49 -0.06 -0.03 0.00 0.11 0.00 0.00 66.00 65.53 2kgr h PRO 97 Cb 1.30 -0.07 -0.00 0.00 0.11 0.00 0.00 31.00 32.34 2kgr h PRO 97 CO 0.53 0.39 -0.14 1.03 -0.21 0.00 0.00 178.00 179.60 2kgr h SER 98 N 0.39 0.00 -0.26 -2.05 0.87 -2.02 -3.30 113.55 107.18 2kgr h SER 98 Ca 0.09 0.00 -0.19 0.00 -1.23 0.00 0.00 61.79 60.47 2kgr h SER 98 Cb 0.20 0.00 -0.14 0.00 -0.44 0.00 0.00 62.40 62.02 2kgr h SER 98 CO 0.00 0.14 -0.55 0.49 -0.53 0.00 0.00 176.83 176.38 2kgr n PHE 99 N -3.17 0.94 0.03 2.24 3.72 -0.84 -4.72 117.46 115.66 2kgr n PHE 99 Ca 0.02 -1.74 -0.20 0.00 -0.05 0.00 0.00 57.45 55.49 2kgr n PHE 99 Cb 0.51 -0.31 -0.11 0.00 -0.94 0.00 0.00 39.48 38.64 2kgr n PHE 99 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2kgr h ARG 100 N 1.36 0.65 -4.11 -1.08 3.08 -1.60 -3.45 114.38 109.24 2kgr h ARG 100 Ca 0.13 -0.70 -0.57 0.00 0.07 0.00 0.00 59.98 58.92 2kgr h ARG 100 Cb 1.21 0.20 -0.38 0.00 0.08 0.00 0.00 29.97 31.07 2kgr h ARG 100 CO 0.27 1.29 -0.78 1.03 -1.07 0.00 0.00 179.97 180.71 2kgr s ARG 101 N -3.31 1.35 0.03 0.04 1.81 -1.26 -5.10 118.95 112.51 2kgr s ARG 101 Ca -0.11 -0.72 0.02 0.00 -1.72 0.00 0.00 55.73 53.21 2kgr s ARG 101 Cb 0.06 -2.31 -0.02 0.00 -0.45 0.00 0.00 34.95 32.23 2kgr s ARG 101 CO 0.90 -0.56 -0.08 0.14 -0.68 0.00 0.00 175.30 175.03 2kgr s VAL 102 N 1.57 0.56 -0.77 3.52 -7.23 -1.26 -5.10 120.40 111.69 2kgr s VAL 102 Ca -0.03 -0.86 -0.17 0.00 -1.81 0.00 0.00 61.98 59.11 2kgr s VAL 102 Cb -0.17 -0.58 0.15 0.00 0.56 0.00 0.00 36.38 36.33 2kgr s VAL 102 CO -0.07 -0.22 0.84 -0.60 -0.31 0.00 0.00 175.10 174.74 2kgr s ARG 103 N -1.18 3.39 -0.07 4.82 3.52 -1.26 -5.03 118.95 123.13 2kgr s ARG 103 Ca -0.06 -1.83 -0.13 0.00 -0.13 0.00 0.00 55.73 53.58 2kgr s ARG 103 Cb -0.08 -4.51 -0.05 0.00 -1.56 0.00 0.00 34.95 28.75 2kgr s ARG 103 CO 0.00 -1.53 0.34 -0.48 -0.81 0.00 0.00 175.30 172.82 2kgr s LEU 104 N 1.85 4.38 -0.17 -0.88 2.34 -1.26 -5.08 118.68 119.86 2kgr s LEU 104 Ca 0.20 0.74 -0.06 0.00 0.06 0.00 0.00 54.13 55.07 2kgr s LEU 104 Cb -0.14 -2.45 -0.04 0.00 -0.56 0.00 0.00 46.19 43.01 2kgr s LEU 104 CO -0.03 0.25 0.03 -1.83 -1.06 0.00 0.00 176.35 173.71 2kgr s GLU 105 N -0.51 3.87 -0.23 1.48 4.04 -1.26 -5.09 118.70 121.00 2kgr s GLU 105 Ca 0.20 -0.40 -0.07 0.00 0.04 0.00 0.00 54.97 54.74 2kgr s GLU 105 Cb -0.15 -3.12 -0.03 0.00 0.02 0.00 0.00 34.13 30.85 2kgr s GLU 105 CO 0.09 0.26 0.07 -1.58 -1.84 0.00 0.00 175.26 172.25 2kgr s HIS 106 N 0.39 3.12 0.68 4.83 2.46 -1.26 -5.10 115.29 120.41 2kgr s HIS 106 Ca 0.01 -0.27 0.03 0.00 0.47 0.00 0.00 55.06 55.30 2kgr s HIS 106 Cb -0.13 -2.18 0.12 0.00 -0.13 0.00 0.00 32.58 30.25 2kgr s HIS 106 CO 0.01 -0.20 0.93 -1.01 -2.47 0.00 0.00 174.74 172.00 2kgr s HIS 107 N 1.22 1.43 0.45 3.88 3.76 -1.26 -5.04 115.29 119.74 2kgr s HIS 107 Ca 0.05 -0.47 0.00 0.00 -0.15 0.00 0.00 55.06 54.49 2kgr s HIS 107 Cb -0.14 -2.71 0.00 0.00 1.11 0.00 0.00 32.58 30.83 2kgr s HIS 107 CO 0.03 -1.56 0.00 1.58 -0.85 0.00 0.00 174.74 173.95 2kgr n HIS 108 N -2.64 -4.45 0.00 1.40 -0.00 -1.26 -5.06 115.22 103.21 2kgr n HIS 108 Ca 0.16 1.47 0.00 0.00 0.46 0.00 0.00 57.72 59.81 2kgr n HIS 108 Cb 0.61 3.57 0.00 0.00 -0.12 0.00 0.00 29.99 34.05 2kgr n HIS 108 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2kgr n HIS 109 N -3.47 0.00 -0.52 1.57 -0.00 -1.26 -5.16 115.22 106.38 2kgr n HIS 109 Ca 0.00 0.00 0.07 0.00 0.46 0.00 0.00 57.72 58.25 2kgr n HIS 109 Cb 0.00 0.00 -0.02 0.00 -0.12 0.00 0.00 29.99 29.85 2kgr n HIS 109 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2kgr n HIS 110 N -0.75 -1.31 -0.77 1.57 8.25 -1.26 -5.34 115.22 115.61 2kgr n HIS 110 Ca 0.00 0.66 0.00 0.00 -0.26 0.00 0.00 57.72 58.12 2kgr n HIS 110 Cb 0.00 -1.19 0.00 0.00 1.12 0.00 0.00 29.99 29.92 2kgr n HIS 110 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70