#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kc4 s ARG 2 N 0.00 2.44 0.68 2.12 1.70 -1.08 -4.79 118.95 120.01 3kc4 s ARG 2 Ca 0.00 -0.82 -0.08 0.00 -0.47 0.00 0.00 55.73 54.36 3kc4 s ARG 2 Cb 0.00 -2.45 0.15 0.00 -0.57 0.00 0.00 34.95 32.08 3kc4 s ARG 2 CO 0.00 0.57 0.92 0.72 -1.08 0.00 0.00 175.30 176.43 3kc4 n HIS 3 N 1.19 -3.61 0.00 5.89 8.25 -1.26 -1.08 115.22 124.60 3kc4 n HIS 3 Ca -0.14 -1.09 0.00 0.00 -0.26 0.00 0.00 57.72 56.23 3kc4 n HIS 3 Cb 0.52 -0.70 0.00 0.00 1.12 0.00 0.00 29.99 30.93 3kc4 n HIS 3 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 3kc4 n TYR 4 N -3.06 0.00 -4.10 4.41 4.01 -0.72 -1.93 117.16 115.78 3kc4 n TYR 4 Ca 0.13 0.00 -0.18 0.00 -0.16 0.00 0.00 57.90 57.69 3kc4 n TYR 4 Cb 0.45 0.00 -0.16 0.00 -0.31 0.00 0.00 39.34 39.32 3kc4 n TYR 4 CO 0.00 0.00 0.00 -2.00 -0.46 0.00 0.00 176.86 174.40 3kc4 s GLU 5 N -2.00 0.54 -0.24 -0.72 2.12 -1.26 -0.64 118.70 116.50 3kc4 s GLU 5 Ca 0.00 -0.08 -0.12 0.00 0.36 0.00 0.00 54.97 55.13 3kc4 s GLU 5 Cb 0.00 -0.59 -0.05 0.00 0.26 0.00 0.00 34.13 33.76 3kc4 s GLU 5 CO 0.00 -0.03 0.21 0.42 -0.54 0.00 0.00 175.26 175.32 3kc4 s ILE 6 N 0.59 5.32 0.18 -3.70 1.01 -1.26 -3.68 121.20 119.66 3kc4 s ILE 6 Ca -0.07 0.28 0.08 0.00 0.00 0.00 0.00 60.65 60.95 3kc4 s ILE 6 Cb -0.10 -3.55 -0.04 0.00 0.01 0.00 0.00 42.46 38.78 3kc4 s ILE 6 CO -0.00 0.31 -0.07 0.54 0.00 0.00 0.00 174.94 175.72 3kc4 s VAL 7 N 1.20 3.33 0.01 2.92 0.11 -0.96 -0.82 120.40 126.20 3kc4 s VAL 7 Ca 0.10 -1.61 -0.06 0.00 -2.93 0.00 0.00 61.98 57.48 3kc4 s VAL 7 Cb -0.14 -2.66 -0.01 0.00 -1.53 0.00 0.00 36.38 32.04 3kc4 s VAL 7 CO 0.06 -0.12 0.10 0.72 -3.33 0.00 0.00 175.10 172.52 3kc4 s PHE 8 N -1.74 0.12 -0.22 1.54 -0.12 -1.18 -2.63 117.98 113.75 3kc4 s PHE 8 Ca 0.26 -0.28 -0.01 0.00 -0.05 0.00 0.00 56.93 56.84 3kc4 s PHE 8 Cb -0.09 -0.09 0.01 0.00 -0.63 0.00 0.00 43.02 42.22 3kc4 s PHE 8 CO 0.16 -0.28 -0.10 1.41 -0.05 0.00 0.00 175.22 176.36 3kc4 s MET 9 N -1.63 3.05 0.63 1.99 -2.45 -0.76 -3.92 119.30 116.21 3kc4 s MET 9 Ca -0.13 -0.82 0.01 0.00 -1.25 0.00 0.00 55.69 53.50 3kc4 s MET 9 Cb -0.07 -2.87 0.08 0.00 1.25 0.00 0.00 34.83 33.23 3kc4 s MET 9 CO -0.00 -0.28 0.88 0.14 1.05 0.00 0.00 175.02 176.81 3kc4 s VAL 10 N 1.36 2.38 0.62 10.11 -7.23 -1.20 -1.54 120.40 124.90 3kc4 s VAL 10 Ca 0.03 -0.66 -0.16 0.00 -1.81 0.00 0.00 61.98 59.38 3kc4 s VAL 10 Cb -0.15 -2.72 -0.02 0.00 0.56 0.00 0.00 36.38 34.05 3kc4 s VAL 10 CO -0.07 0.00 1.10 -1.00 -0.31 0.00 0.00 175.10 174.82 3kc4 s HIS 11 N -2.93 2.72 0.12 2.82 3.76 -0.61 -4.48 115.29 116.68 3kc4 s HIS 11 Ca 0.62 1.54 -0.25 0.00 -0.15 0.00 0.00 55.06 56.82 3kc4 s HIS 11 Cb -0.08 -3.16 -0.06 0.00 1.11 0.00 0.00 32.58 30.39 3kc4 s HIS 11 CO 0.41 -1.52 1.66 -1.35 -0.85 0.00 0.00 174.74 173.09 3kc4 h PRO 12 N 0.39 -0.30 -0.87 8.40 0.11 -1.85 -0.07 132.00 137.81 3kc4 h PRO 12 Ca -0.47 0.02 0.20 0.00 0.11 0.00 0.00 66.00 65.86 3kc4 h PRO 12 Cb 1.24 0.07 -0.12 0.00 0.11 0.00 0.00 31.00 32.30 3kc4 h PRO 12 CO 0.55 -0.20 0.39 0.38 -0.21 0.00 0.00 178.00 178.91 3kc4 h ASP 13 N -0.31 0.35 -1.08 -2.05 -0.00 -1.92 -1.96 116.42 109.44 3kc4 h ASP 13 Ca 0.05 0.14 -0.68 0.00 -0.00 0.00 0.00 57.03 56.54 3kc4 h ASP 13 Cb 0.37 0.11 -0.29 0.00 -0.00 0.00 0.00 39.33 39.52 3kc4 h ASP 13 CO -0.17 0.04 0.82 0.00 -0.00 0.00 0.00 179.24 179.94 3kc4 n GLN 14 N -5.02 2.74 -0.10 4.15 1.13 -0.74 -3.17 117.38 116.38 3kc4 n GLN 14 Ca 0.20 -3.35 -0.10 0.00 -1.94 0.00 0.00 57.00 51.81 3kc4 n GLN 14 Cb 0.60 -2.29 -0.15 0.00 0.11 0.00 0.00 30.24 28.51 3kc4 n GLN 14 CO 0.00 0.00 0.00 0.43 -1.44 0.00 0.00 177.06 176.05 3kc4 n SER 15 N -0.88 0.33 0.31 1.08 7.64 -0.12 -3.42 113.62 118.57 3kc4 n SER 15 Ca 0.61 -0.01 0.19 0.00 1.01 0.00 0.00 58.87 60.68 3kc4 n SER 15 Cb 0.63 0.91 1.04 0.00 -1.01 0.00 0.00 64.21 65.79 3kc4 n SER 15 CO 0.00 0.00 0.00 -0.33 -3.01 0.00 0.00 175.04 171.70 3kc4 h GLU 16 N 0.00 0.00 -0.05 1.43 3.07 -1.67 -2.83 114.58 114.53 3kc4 h GLU 16 Ca -0.52 0.00 -0.23 0.00 -0.50 0.00 0.00 59.36 58.10 3kc4 h GLU 16 Cb 2.17 0.00 0.01 0.00 -0.84 0.00 0.00 28.75 30.09 3kc4 h GLU 16 CO 0.02 0.00 -0.90 0.37 -1.40 0.00 0.00 179.01 177.10 3kc4 h GLN 17 N 0.00 0.60 -0.59 2.33 5.75 -1.69 -3.39 115.11 118.12 3kc4 h GLN 17 Ca 0.01 -0.58 0.11 0.00 -0.15 0.00 0.00 58.65 58.05 3kc4 h GLN 17 Cb 0.21 0.15 -0.11 0.00 1.07 0.00 0.00 27.48 28.81 3kc4 h GLN 17 CO -0.00 1.19 -0.18 0.28 -2.65 0.00 0.00 178.83 177.47 3kc4 n VAL 18 N -3.84 -0.27 0.45 2.39 0.31 -1.07 -2.23 118.33 114.07 3kc4 n VAL 18 Ca -0.08 1.37 -0.20 0.00 -0.01 0.00 0.00 64.34 65.42 3kc4 n VAL 18 Cb 0.81 -1.86 -0.10 0.00 -0.91 0.00 0.00 33.84 31.78 3kc4 n VAL 18 CO 0.00 0.00 0.00 -0.65 -1.32 0.00 0.00 176.83 174.86 3kc4 h PRO 19 N 0.00 -1.16 -0.73 5.55 0.11 -1.78 0.36 132.00 134.34 3kc4 h PRO 19 Ca 0.25 0.08 0.16 0.00 0.11 0.00 0.00 66.00 66.61 3kc4 h PRO 19 Cb 0.40 0.26 -0.13 0.00 0.11 0.00 0.00 31.00 31.65 3kc4 h PRO 19 CO -0.60 -0.77 -0.00 0.78 -0.21 0.00 0.00 178.00 177.19 3kc4 h GLY 20 N -1.20 0.80 0.90 -0.55 0.00 -1.86 -2.18 103.07 98.98 3kc4 h GLY 20 Ca -0.11 0.11 -0.01 0.00 0.00 0.00 0.00 47.33 47.32 3kc4 h GLY 20 CO 0.15 -0.27 -0.08 1.98 0.00 0.00 0.00 176.54 178.32 3kc4 h MET 21 N 0.10 -0.21 -0.40 4.80 -1.53 -0.86 0.54 114.93 117.38 3kc4 h MET 21 Ca 0.40 0.01 0.08 0.00 -3.44 0.00 0.00 59.70 56.75 3kc4 h MET 21 Cb 0.69 0.05 -0.09 0.00 -0.55 0.00 0.00 31.60 31.70 3kc4 h MET 21 CO -0.65 -0.06 -0.20 0.82 0.14 0.00 0.00 176.91 176.97 3kc4 h ILE 22 N -0.32 0.42 0.19 1.77 2.04 -0.21 0.22 117.51 121.62 3kc4 h ILE 22 Ca -0.02 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.83 3kc4 h ILE 22 Cb 0.25 0.42 0.00 0.00 -0.74 0.00 0.00 36.82 36.75 3kc4 h ILE 22 CO 0.04 0.00 -0.10 -0.08 0.00 0.00 0.00 178.15 178.01 3kc4 h GLU 23 N -0.12 -0.26 -0.86 2.37 4.22 -1.03 -0.73 114.58 118.17 3kc4 h GLU 23 Ca 0.20 0.02 0.09 0.00 0.08 0.00 0.00 59.36 59.74 3kc4 h GLU 23 Cb 0.42 0.06 -0.06 0.00 0.50 0.00 0.00 28.75 29.67 3kc4 h GLU 23 CO -0.48 -0.17 0.56 0.00 -2.18 0.00 0.00 179.01 176.74 3kc4 h ARG 24 N -0.27 0.84 0.17 1.92 3.08 -0.49 -3.15 114.38 116.48 3kc4 h ARG 24 Ca -0.02 -0.05 -0.01 0.00 0.07 0.00 0.00 59.98 59.97 3kc4 h ARG 24 Cb 0.21 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.07 3kc4 h ARG 24 CO 0.04 0.56 -0.08 1.88 -1.07 0.00 0.00 179.97 181.29 3kc4 h TYR 25 N 0.87 -0.21 -0.64 3.04 0.99 -0.47 -3.25 116.97 117.30 3kc4 h TYR 25 Ca 0.39 -0.00 0.13 0.00 2.00 0.00 0.00 58.73 61.25 3kc4 h TYR 25 Cb 0.37 0.07 -0.11 0.00 1.00 0.00 0.00 36.73 38.06 3kc4 h TYR 25 CO -0.00 -0.13 0.03 1.79 -0.00 0.00 0.00 178.16 179.85 3kc4 h THR 26 N -0.80 0.49 -0.19 -2.88 1.35 -1.22 -1.16 112.91 108.51 3kc4 h THR 26 Ca -0.02 -0.05 0.03 0.00 -0.55 0.00 0.00 66.41 65.82 3kc4 h THR 26 Cb 0.17 0.34 -0.03 0.00 -1.73 0.00 0.00 68.15 66.90 3kc4 h THR 26 CO 0.04 0.03 -0.01 0.00 -0.25 0.00 0.00 175.52 175.33 3kc4 h ALA 27 N 1.57 0.16 -0.54 6.62 0.00 -1.68 -0.72 119.26 124.67 3kc4 h ALA 27 Ca 0.34 0.05 -0.02 0.00 0.00 0.00 0.00 54.91 55.28 3kc4 h ALA 27 Cb 0.56 0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 3kc4 h ALA 27 CO -0.53 -0.44 0.25 0.00 0.00 0.00 0.00 179.25 178.54 3kc4 h ALA 28 N 1.16 0.69 0.91 0.00 0.00 -1.29 -1.91 119.26 118.82 3kc4 h ALA 28 Ca 0.09 -0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.82 3kc4 h ALA 28 Cb 0.11 -0.21 0.01 0.00 0.00 0.00 0.00 17.79 17.70 3kc4 h ALA 28 CO -0.15 0.26 -0.44 0.82 0.00 0.00 0.00 179.25 179.74 3kc4 h ILE 29 N 0.72 0.07 -0.83 0.00 2.04 -0.72 -0.75 117.51 118.03 3kc4 h ILE 29 Ca 0.18 -0.05 0.11 0.00 1.00 0.00 0.00 64.86 66.10 3kc4 h ILE 29 Cb 0.13 0.07 -0.08 0.00 -0.74 0.00 0.00 36.82 36.20 3kc4 h ILE 29 CO -0.02 0.00 0.46 0.74 0.00 0.00 0.00 178.15 179.33 3kc4 h THR 30 N -1.27 0.84 0.00 -0.27 2.02 -0.28 -0.36 112.91 113.60 3kc4 h THR 30 Ca -0.12 -0.25 0.00 0.00 0.77 0.00 0.00 66.41 66.81 3kc4 h THR 30 Cb 0.94 0.05 0.00 0.00 -1.74 0.00 0.00 68.15 67.40 3kc4 h THR 30 CO 0.20 0.13 0.00 0.61 0.37 0.00 0.00 175.52 176.84 3kc4 n GLY 31 N -1.32 -0.58 0.01 2.16 0.00 -0.72 -2.10 105.19 102.64 3kc4 n GLY 31 Ca 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.16 3kc4 n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kc4 n ALA 32 N -1.43 1.68 -1.40 4.61 0.00 -0.23 -5.01 120.51 118.72 3kc4 n ALA 32 Ca 0.01 -0.89 0.00 0.00 0.00 0.00 0.00 53.44 52.57 3kc4 n ALA 32 Cb 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 19.45 19.48 3kc4 n ALA 32 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3kc4 n GLU 33 N -0.36 -2.79 0.00 0.00 2.13 -0.68 -4.94 120.64 114.00 3kc4 n GLU 33 Ca 0.00 2.24 0.00 0.00 0.66 0.00 0.00 57.16 60.06 3kc4 n GLU 33 Cb 0.35 -2.30 0.00 0.00 0.27 0.00 0.00 31.44 29.76 3kc4 n GLU 33 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3kc4 n GLY 34 N 0.96 1.28 3.10 8.31 0.00 -1.08 -4.49 105.19 113.28 3kc4 n GLY 34 Ca 0.00 0.28 -0.33 0.00 0.00 0.00 0.00 46.02 45.97 3kc4 n GLY 34 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kc4 s LYS 35 N -0.10 2.73 -1.15 1.61 1.02 -0.92 -1.74 119.74 121.19 3kc4 s LYS 35 Ca 0.00 -1.01 -0.22 0.00 0.02 0.00 0.00 55.97 54.76 3kc4 s LYS 35 Cb 0.00 -2.69 -0.02 0.00 -0.52 0.00 0.00 37.83 34.60 3kc4 s LYS 35 CO 0.00 -0.34 1.83 0.42 -0.92 0.00 0.00 175.35 176.34 3kc4 s ILE 36 N 1.23 3.73 -0.84 2.17 -1.09 -1.26 -1.19 121.20 123.95 3kc4 s ILE 36 Ca 0.00 -1.09 0.27 0.00 -2.23 0.00 0.00 60.65 57.60 3kc4 s ILE 36 Cb -0.15 -4.71 0.25 0.00 -1.58 0.00 0.00 42.46 36.27 3kc4 s ILE 36 CO -0.10 -1.37 1.81 1.41 -1.23 0.00 0.00 174.94 175.45 3kc4 n HIS 37 N 12.07 0.55 -3.96 3.97 8.25 0.71 -4.63 115.22 132.18 3kc4 n HIS 37 Ca 0.44 0.16 -0.12 0.00 -0.26 0.00 0.00 57.72 57.94 3kc4 n HIS 37 Cb 0.47 -0.75 -0.03 0.00 1.12 0.00 0.00 29.99 30.80 3kc4 n HIS 37 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 3kc4 n ARG 38 N -1.95 0.54 -0.48 -0.41 1.74 -0.98 -4.72 116.66 110.40 3kc4 n ARG 38 Ca 0.06 -2.20 0.00 0.00 -0.77 0.00 0.00 57.85 54.94 3kc4 n ARG 38 Cb 0.39 2.10 0.00 0.00 -1.02 0.00 0.00 32.46 33.94 3kc4 n ARG 38 CO 0.00 0.00 0.00 -0.11 -1.52 0.00 0.00 177.63 176.00 3kc4 n LEU 39 N 0.00 0.00 -4.66 0.55 7.94 -1.23 -3.63 117.00 115.97 3kc4 n LEU 39 Ca 0.01 -0.96 -0.42 0.00 -1.11 0.00 0.00 56.01 53.52 3kc4 n LEU 39 Cb 0.46 0.00 -0.03 0.00 0.53 0.00 0.00 43.42 44.38 3kc4 n LEU 39 CO 0.23 0.48 1.55 -0.70 -1.11 0.00 0.00 177.39 177.84 3kc4 s GLU 40 N 0.00 4.15 0.48 1.96 2.12 -1.21 -3.91 118.70 122.29 3kc4 s GLU 40 Ca 0.00 2.53 -0.01 0.00 0.36 0.00 0.00 54.97 57.85 3kc4 s GLU 40 Cb 0.00 -4.10 -0.00 0.00 0.26 0.00 0.00 34.13 30.28 3kc4 s GLU 40 CO 0.00 -0.93 0.73 -0.51 -0.54 0.00 0.00 175.26 174.01 3kc4 s ASP 41 N 4.15 5.82 -0.02 -1.70 1.01 -1.26 -0.25 116.67 124.41 3kc4 s ASP 41 Ca 0.85 0.42 0.26 0.00 0.71 0.00 0.00 52.55 54.79 3kc4 s ASP 41 Cb -0.41 -1.63 0.44 0.00 1.01 0.00 0.00 42.92 42.33 3kc4 s ASP 41 CO 0.39 -0.76 1.17 0.79 0.21 0.00 0.00 175.17 176.96 3kc4 n TRP 42 N -2.19 0.08 -3.18 4.23 7.02 -0.67 -4.94 117.44 117.80 3kc4 n TRP 42 Ca 0.02 -0.62 0.07 0.00 -1.02 0.00 0.00 57.50 55.95 3kc4 n TRP 42 Cb 0.57 -0.16 -0.02 0.00 -2.42 0.00 0.00 31.31 29.29 3kc4 n TRP 42 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 3kc4 n GLY 43 N 0.41 -1.52 3.36 6.99 0.00 -1.25 -3.39 105.19 109.77 3kc4 n GLY 43 Ca 0.06 -1.15 -0.41 0.00 0.00 0.00 0.00 46.02 44.53 3kc4 n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kc4 n ARG 44 N -2.51 2.77 -2.85 1.61 1.74 -1.26 -1.96 116.66 114.22 3kc4 n ARG 44 Ca 0.00 -2.92 -0.39 0.00 -0.77 0.00 0.00 57.85 53.78 3kc4 n ARG 44 Cb 0.24 -3.45 -0.06 0.00 -1.02 0.00 0.00 32.46 28.17 3kc4 n ARG 44 CO 0.00 0.00 0.00 -0.98 -1.52 0.00 0.00 177.63 175.13 3kc4 s ARG 45 N 4.38 4.69 0.65 5.56 1.70 -0.89 -4.25 118.95 130.79 3kc4 s ARG 45 Ca 0.55 1.32 -0.18 0.00 -0.47 0.00 0.00 55.73 56.96 3kc4 s ARG 45 Cb 0.06 -3.16 -0.01 0.00 -0.57 0.00 0.00 34.95 31.27 3kc4 s ARG 45 CO 0.05 0.48 1.26 -1.14 -1.08 0.00 0.00 175.30 174.88 3kc4 s GLN 46 N -1.38 2.57 0.47 3.89 0.74 -1.26 -2.30 119.66 122.38 3kc4 s GLN 46 Ca 0.41 1.96 0.21 0.00 0.05 0.00 0.00 55.36 58.00 3kc4 s GLN 46 Cb -0.23 -1.86 1.15 0.00 1.10 0.00 0.00 33.01 33.16 3kc4 s GLN 46 CO 0.28 -1.56 1.98 -0.07 -0.55 0.00 0.00 175.29 175.37 3kc4 h LEU 47 N 0.47 0.00 0.00 3.68 3.38 -1.90 -3.44 115.31 117.50 3kc4 h LEU 47 Ca -0.50 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.47 3kc4 h LEU 47 Cb 1.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.07 3kc4 h LEU 47 CO 0.53 0.20 0.00 0.00 0.09 0.00 0.00 178.44 179.26 3kc4 n ALA 48 N -2.36 0.00 -3.50 1.53 0.00 -1.26 -4.99 120.51 109.92 3kc4 n ALA 48 Ca -0.02 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.30 3kc4 n ALA 48 Cb 0.30 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.71 3kc4 n ALA 48 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.50 179.02 3kc4 s TYR 49 N -2.00 -0.49 -1.55 0.00 1.13 -1.26 -5.02 117.35 108.15 3kc4 s TYR 49 Ca 0.00 0.61 0.30 0.00 -1.41 0.00 0.00 57.07 56.56 3kc4 s TYR 49 Cb 0.00 0.49 1.38 0.00 -1.10 0.00 0.00 41.96 42.72 3kc4 s TYR 49 CO 0.00 -0.60 1.96 -0.35 -2.51 0.00 0.00 175.55 174.05 3kc4 n PRO 50 N 0.28 0.57 -2.50 -3.49 -0.04 -1.26 -4.44 135.00 124.11 3kc4 n PRO 50 Ca -0.14 -0.11 -0.40 0.00 -0.04 0.00 0.00 63.50 62.81 3kc4 n PRO 50 Cb 0.60 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 32.52 3kc4 n PRO 50 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 3kc4 s ILE 51 N -2.51 3.56 -1.19 0.52 -1.09 -1.26 -1.27 121.20 117.96 3kc4 s ILE 51 Ca 0.29 1.53 -0.01 0.00 -2.23 0.00 0.00 60.65 60.23 3kc4 s ILE 51 Cb 0.20 -3.96 -0.01 0.00 -1.58 0.00 0.00 42.46 37.11 3kc4 s ILE 51 CO 0.47 0.34 0.98 -3.20 -1.23 0.00 0.00 174.94 172.29 3kc4 n ASN 52 N 1.09 -2.59 -1.07 3.58 2.85 -1.26 -4.36 115.26 113.49 3kc4 n ASN 52 Ca -0.01 -0.64 0.00 0.00 -0.11 0.00 0.00 54.58 53.82 3kc4 n ASN 52 Cb 0.45 -5.09 0.00 0.00 1.24 0.00 0.00 39.78 36.38 3kc4 n ASN 52 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 3kc4 n LYS 53 N -4.02 0.00 0.00 1.20 3.00 -1.23 -5.01 118.16 112.10 3kc4 n LYS 53 Ca -0.26 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.05 3kc4 n LYS 53 Cb 0.66 -1.09 0.00 0.00 0.00 0.00 0.00 35.03 34.60 3kc4 n LYS 53 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3kc4 n LEU 54 N -1.07 0.00 -3.75 3.14 4.77 -0.40 -4.85 117.00 114.84 3kc4 n LEU 54 Ca 0.00 0.00 -0.13 0.00 -0.03 0.00 0.00 56.01 55.85 3kc4 n LEU 54 Cb 0.36 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.32 3kc4 n LEU 54 CO 0.00 0.00 -0.16 -1.00 -1.33 0.00 0.00 177.39 174.90 3kc4 s HIS 55 N 0.00 -0.26 -0.05 -1.77 3.76 -1.26 -4.11 115.29 111.60 3kc4 s HIS 55 Ca 0.00 0.65 -0.00 0.00 -0.15 0.00 0.00 55.06 55.56 3kc4 s HIS 55 Cb 0.00 0.02 0.00 0.00 1.11 0.00 0.00 32.58 33.71 3kc4 s HIS 55 CO 0.00 -0.19 0.00 1.63 -0.85 0.00 0.00 174.74 175.34 3kc4 n LYS 56 N 3.96 -0.50 -4.22 1.40 5.02 -1.26 -4.71 118.16 117.85 3kc4 n LYS 56 Ca -0.23 0.83 -0.17 0.00 -2.02 0.00 0.00 58.31 56.72 3kc4 n LYS 56 Cb 0.54 -1.66 -0.11 0.00 -0.02 0.00 0.00 35.03 33.77 3kc4 n LYS 56 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kc4 s ALA 57 N -0.29 1.39 0.18 7.82 0.00 -0.97 -3.92 121.76 125.97 3kc4 s ALA 57 Ca 0.00 -1.27 -0.22 0.00 0.00 0.00 0.00 51.96 50.47 3kc4 s ALA 57 Cb -0.00 -0.04 -0.08 0.00 0.00 0.00 0.00 23.12 23.00 3kc4 s ALA 57 CO 0.11 0.06 0.74 -1.58 0.00 0.00 0.00 175.76 175.09 3kc4 s HIS 58 N -2.26 3.79 -0.06 0.00 2.46 -1.26 -2.09 115.29 115.87 3kc4 s HIS 58 Ca 0.08 1.50 0.02 0.00 0.47 0.00 0.00 55.06 57.14 3kc4 s HIS 58 Cb -0.04 -2.69 0.01 0.00 -0.13 0.00 0.00 32.58 29.74 3kc4 s HIS 58 CO 0.02 0.44 -0.11 0.71 -2.47 0.00 0.00 174.74 173.33 3kc4 s TYR 59 N -1.31 1.32 -0.17 3.88 1.51 -0.83 -3.25 117.35 118.50 3kc4 s TYR 59 Ca 0.38 -0.45 -0.09 0.00 -1.01 0.00 0.00 57.07 55.91 3kc4 s TYR 59 Cb -0.20 -0.97 0.07 0.00 -0.11 0.00 0.00 41.96 40.74 3kc4 s TYR 59 CO 0.23 -0.23 0.40 0.54 -1.11 0.00 0.00 175.55 175.38 3kc4 s VAL 60 N 0.58 -0.16 0.69 0.71 0.11 -1.25 -1.67 120.40 119.40 3kc4 s VAL 60 Ca -0.12 0.12 -0.05 0.00 -2.93 0.00 0.00 61.98 59.00 3kc4 s VAL 60 Cb -0.14 -0.61 0.07 0.00 -1.53 0.00 0.00 36.38 34.17 3kc4 s VAL 60 CO 0.03 0.05 0.98 -0.76 -3.33 0.00 0.00 175.10 172.07 3kc4 s LEU 61 N 1.67 2.91 0.00 2.54 1.43 0.65 -3.08 118.68 124.80 3kc4 s LEU 61 Ca -0.08 0.27 0.00 0.00 -1.03 0.00 0.00 54.13 53.29 3kc4 s LEU 61 Cb -0.09 -2.90 0.00 0.00 0.03 0.00 0.00 46.19 43.23 3kc4 s LEU 61 CO -0.13 -1.60 0.00 0.23 0.23 0.00 0.00 176.35 175.08 3kc4 n MET 62 N -2.85 2.06 -3.97 1.70 2.81 -0.00 -3.29 117.12 113.58 3kc4 n MET 62 Ca 0.09 0.00 -0.29 0.00 -1.81 0.00 0.00 57.70 55.69 3kc4 n MET 62 Cb 0.60 -0.39 -0.00 0.00 -0.71 0.00 0.00 33.22 32.72 3kc4 n MET 62 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57 3kc4 n ASN 63 N -0.28 -2.36 -4.85 7.83 4.13 -1.26 -0.21 115.26 118.26 3kc4 n ASN 63 Ca 0.00 -0.92 -0.32 0.00 1.68 0.00 0.00 54.58 55.02 3kc4 n ASN 63 Cb 0.00 -3.36 -0.04 0.00 -1.54 0.00 0.00 39.78 34.84 3kc4 n ASN 63 CO 0.00 0.00 0.00 0.54 0.28 0.00 0.00 177.26 178.08 3kc4 s VAL 64 N -3.58 4.58 -0.64 2.41 0.11 0.19 -3.16 120.40 120.31 3kc4 s VAL 64 Ca 0.36 1.11 0.02 0.00 -2.93 0.00 0.00 61.98 60.54 3kc4 s VAL 64 Cb -0.19 -3.69 0.16 0.00 -1.53 0.00 0.00 36.38 31.14 3kc4 s VAL 64 CO 0.87 -0.52 0.43 -0.70 -3.33 0.00 0.00 175.10 171.85 3kc4 s GLU 65 N -3.72 2.43 0.21 1.54 2.12 -0.33 -1.75 118.70 119.20 3kc4 s GLU 65 Ca 0.57 -2.86 0.11 0.00 0.36 0.00 0.00 54.97 53.14 3kc4 s GLU 65 Cb -0.10 -3.54 -0.05 0.00 0.26 0.00 0.00 34.13 30.71 3kc4 s GLU 65 CO 0.26 -1.19 -0.21 0.00 -0.54 0.00 0.00 175.26 173.58 3kc4 s ALA 66 N -0.66 2.42 0.55 6.30 0.00 -0.24 -1.39 121.76 128.74 3kc4 s ALA 66 Ca 0.20 -1.67 -0.19 0.00 0.00 0.00 0.00 51.96 50.30 3kc4 s ALA 66 Cb -0.17 -0.26 -0.06 0.00 0.00 0.00 0.00 23.12 22.64 3kc4 s ALA 66 CO -0.06 0.32 1.12 -1.25 0.00 0.00 0.00 175.76 175.89 3kc4 s PRO 67 N -2.99 3.33 0.34 0.00 0.04 -1.26 -2.63 135.00 131.83 3kc4 s PRO 67 Ca 0.22 1.58 0.14 0.00 0.04 0.00 0.00 61.00 62.99 3kc4 s PRO 67 Cb -0.06 -2.00 1.10 0.00 0.04 0.00 0.00 34.50 33.57 3kc4 s PRO 67 CO 0.10 -0.86 1.65 -0.56 0.04 0.00 0.00 177.00 177.37 3kc4 h GLN 68 N 1.12 0.25 -0.96 4.56 -0.00 -1.97 -1.81 115.11 116.30 3kc4 h GLN 68 Ca -0.50 -0.02 0.39 0.00 -0.00 0.00 0.00 58.65 58.53 3kc4 h GLN 68 Cb 1.26 -0.06 -0.17 0.00 -0.00 0.00 0.00 27.48 28.51 3kc4 h GLN 68 CO 0.57 0.17 0.49 0.39 -0.00 0.00 0.00 178.83 180.44 3kc4 n GLU 69 N -5.10 -0.06 -0.05 0.06 1.02 -1.26 -1.61 120.64 113.64 3kc4 n GLU 69 Ca 0.32 1.33 -0.13 0.00 -0.02 0.00 0.00 57.16 58.66 3kc4 n GLU 69 Cb 1.01 -2.37 -0.14 0.00 -0.02 0.00 0.00 31.44 29.91 3kc4 n GLU 69 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 3kc4 n VAL 70 N -5.19 1.58 -0.06 2.62 0.31 -0.68 -3.68 118.33 113.23 3kc4 n VAL 70 Ca 0.36 -0.76 0.01 0.00 -0.01 0.00 0.00 64.34 63.94 3kc4 n VAL 70 Cb 1.21 -1.08 0.32 0.00 -0.91 0.00 0.00 33.84 33.38 3kc4 n VAL 70 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 3kc4 h ILE 71 N 0.01 1.17 0.27 2.52 1.08 -1.32 -3.36 117.51 117.88 3kc4 h ILE 71 Ca -0.41 -0.48 -0.01 0.00 -0.39 0.00 0.00 64.86 63.56 3kc4 h ILE 71 Cb 2.07 0.58 -0.00 0.00 -3.07 0.00 0.00 36.82 36.40 3kc4 h ILE 71 CO 0.05 0.20 -0.18 0.44 -0.69 0.00 0.00 178.15 177.97 3kc4 h ASP 72 N 0.66 -0.45 -0.61 1.72 3.32 -1.56 -3.02 116.42 116.48 3kc4 h ASP 72 Ca 0.16 0.03 0.17 0.00 0.02 0.00 0.00 57.03 57.42 3kc4 h ASP 72 Cb 0.09 0.13 -0.02 0.00 0.22 0.00 0.00 39.33 39.75 3kc4 h ASP 72 CO -0.02 -0.26 0.44 1.05 -1.72 0.00 0.00 179.24 178.72 3kc4 h GLU 73 N -0.42 0.01 -0.47 3.56 4.11 -1.75 -2.52 114.58 117.11 3kc4 h GLU 73 Ca -0.04 -0.00 -0.13 0.00 0.07 0.00 0.00 59.36 59.26 3kc4 h GLU 73 Cb 0.34 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.57 3kc4 h GLU 73 CO 0.03 0.01 -0.23 -0.07 0.07 0.00 0.00 179.01 178.82 3kc4 h LEU 74 N 0.01 1.01 -0.72 3.06 3.38 -1.70 -2.52 115.31 117.83 3kc4 h LEU 74 Ca 0.29 -0.40 -0.08 0.00 0.09 0.00 0.00 57.88 57.77 3kc4 h LEU 74 Cb 1.15 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.59 3kc4 h LEU 74 CO -0.01 1.19 0.06 -0.33 0.09 0.00 0.00 178.44 179.44 3kc4 h GLU 75 N 0.83 1.04 -0.09 1.13 4.39 -1.50 0.12 114.58 120.49 3kc4 h GLU 75 Ca 0.10 -0.29 0.04 0.00 0.34 0.00 0.00 59.36 59.55 3kc4 h GLU 75 Cb 0.81 -0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 29.31 3kc4 h GLU 75 CO 0.07 0.98 -0.14 1.15 -1.16 0.00 0.00 179.01 179.91 3kc4 h THR 76 N 0.96 0.63 -0.90 1.13 2.02 -1.53 -0.32 112.91 114.90 3kc4 h THR 76 Ca 0.18 0.00 0.13 0.00 0.77 0.00 0.00 66.41 67.49 3kc4 h THR 76 Cb 0.48 0.63 -0.14 0.00 -1.74 0.00 0.00 68.15 67.38 3kc4 h THR 76 CO 0.02 0.00 -0.43 0.74 0.37 0.00 0.00 175.52 176.22 3kc4 h THR 77 N -0.19 0.03 -0.68 3.16 2.02 -1.08 -2.78 112.91 113.38 3kc4 h THR 77 Ca 0.08 0.00 0.03 0.00 0.77 0.00 0.00 66.41 67.29 3kc4 h THR 77 Cb 0.30 0.03 -0.04 0.00 -1.74 0.00 0.00 68.15 66.70 3kc4 h THR 77 CO -0.21 0.00 0.42 -0.26 0.37 0.00 0.00 175.52 175.84 3kc4 h PHE 78 N -0.05 0.79 0.00 3.16 0.05 0.40 -1.00 116.94 120.29 3kc4 h PHE 78 Ca 0.27 0.02 0.00 0.00 3.82 0.00 0.00 57.97 62.08 3kc4 h PHE 78 Cb 0.55 -0.26 0.00 0.00 2.00 0.00 0.00 35.95 38.24 3kc4 h PHE 78 CO -0.86 0.44 0.00 0.54 -0.18 0.00 0.00 178.31 178.25 3kc4 n ARG 79 N -4.69 0.55 -0.28 1.51 1.74 -0.24 -2.23 116.66 113.02 3kc4 n ARG 79 Ca 0.07 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.15 3kc4 n ARG 79 Cb 0.09 -1.26 0.00 0.00 -1.02 0.00 0.00 32.46 30.27 3kc4 n ARG 79 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3kc4 n PHE 80 N 0.34 0.00 -4.85 -1.55 -0.00 -0.52 -5.05 117.46 105.83 3kc4 n PHE 80 Ca 0.00 0.00 -0.26 0.00 -0.00 0.00 0.00 57.45 57.19 3kc4 n PHE 80 Cb 0.17 0.20 -0.16 0.00 -0.00 0.00 0.00 39.48 39.69 3kc4 n PHE 80 CO 0.00 0.00 0.00 -0.80 -0.00 0.00 0.00 176.76 175.96 3kc4 s ASN 81 N 0.00 2.18 -1.39 -2.13 0.01 -0.49 -4.93 114.94 108.18 3kc4 s ASN 81 Ca 0.00 -0.36 -0.14 0.00 -0.71 0.00 0.00 52.86 51.65 3kc4 s ASN 81 Cb 0.00 -0.59 0.07 0.00 0.41 0.00 0.00 41.25 41.14 3kc4 s ASN 81 CO 0.00 0.16 2.06 -0.67 -1.51 0.00 0.00 177.10 177.14 3kc4 n ASP 82 N 3.12 4.30 0.00 -1.22 2.03 -1.26 -4.31 116.55 119.20 3kc4 n ASP 82 Ca -0.18 -2.90 0.00 0.00 0.52 0.00 0.00 54.79 52.23 3kc4 n ASP 82 Cb 0.53 -1.64 0.00 0.00 -0.72 0.00 0.00 41.12 39.29 3kc4 n ASP 82 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3kc4 n ALA 83 N 6.08 0.00 -2.04 -1.67 0.00 -1.26 -4.92 120.51 116.70 3kc4 n ALA 83 Ca 0.49 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.51 3kc4 n ALA 83 Cb 0.40 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.82 3kc4 n ALA 83 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3kc4 s VAL 84 N 0.00 3.18 0.00 0.00 1.01 -1.26 -1.57 120.40 121.76 3kc4 s VAL 84 Ca 0.00 0.70 0.00 0.00 0.00 0.00 0.00 61.98 62.68 3kc4 s VAL 84 Cb 0.00 -3.45 0.00 0.00 0.00 0.00 0.00 36.38 32.93 3kc4 s VAL 84 CO 0.00 0.02 0.00 2.30 0.00 0.00 0.00 175.10 177.42 3kc4 n ILE 85 N 4.45 0.00 -1.62 2.22 -5.35 -0.59 -4.44 119.36 114.04 3kc4 n ILE 85 Ca 0.14 0.00 -0.30 0.00 -0.27 0.00 0.00 62.75 62.32 3kc4 n ILE 85 Cb 0.41 0.00 0.19 0.00 -1.74 0.00 0.00 39.64 38.50 3kc4 n ILE 85 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3kc4 s ARG 86 N 1.41 0.24 0.00 6.28 1.70 -1.26 -4.65 118.95 122.66 3kc4 s ARG 86 Ca 0.00 -0.17 0.00 0.00 -0.47 0.00 0.00 55.73 55.09 3kc4 s ARG 86 Cb 0.00 -1.78 0.00 0.00 -0.57 0.00 0.00 34.95 32.60 3kc4 s ARG 86 CO 0.00 -2.72 0.00 0.45 -1.08 0.00 0.00 175.30 171.95 3kc4 n SER 87 N -4.04 0.00 -4.13 -2.89 2.88 -1.26 -1.83 113.62 102.36 3kc4 n SER 87 Ca 0.13 0.00 -0.11 0.00 -1.33 0.00 0.00 58.87 57.55 3kc4 n SER 87 Cb 0.59 0.00 -0.11 0.00 -0.75 0.00 0.00 64.21 63.95 3kc4 n SER 87 CO 0.00 0.00 0.00 -0.32 -1.23 0.00 0.00 175.04 173.49 3kc4 s MET 88 N -1.45 0.71 0.05 -1.46 1.75 -1.08 -4.97 119.30 112.86 3kc4 s MET 88 Ca 0.00 -1.11 0.05 0.00 -1.25 0.00 0.00 55.69 53.38 3kc4 s MET 88 Cb 0.00 -0.23 -0.02 0.00 2.84 0.00 0.00 34.83 37.42 3kc4 s MET 88 CO 0.00 0.01 -0.14 0.08 -0.65 0.00 0.00 175.02 174.31 3kc4 s VAL 89 N -2.77 1.13 0.00 10.11 1.01 -1.26 -2.26 120.40 126.36 3kc4 s VAL 89 Ca 0.03 -1.13 0.00 0.00 0.00 0.00 0.00 61.98 60.88 3kc4 s VAL 89 Cb -0.01 -1.05 0.00 0.00 0.00 0.00 0.00 36.38 35.33 3kc4 s VAL 89 CO -0.03 -0.09 0.00 0.23 0.00 0.00 0.00 175.10 175.21 3kc4 n MET 90 N 1.63 0.00 -3.26 2.72 2.81 -1.24 -4.99 117.12 114.80 3kc4 n MET 90 Ca -0.19 0.00 -0.07 0.00 -1.81 0.00 0.00 57.70 55.63 3kc4 n MET 90 Cb 0.54 0.00 0.02 0.00 -0.71 0.00 0.00 33.22 33.08 3kc4 n MET 90 CO 0.00 0.00 0.00 2.89 1.51 0.00 0.00 175.97 180.37 3kc4 n ARG 91 N 0.00 0.90 -0.03 0.03 1.85 -1.26 -4.86 116.66 113.29 3kc4 n ARG 91 Ca 0.00 -1.77 -0.13 0.00 -1.00 0.00 0.00 57.85 54.95 3kc4 n ARG 91 Cb 0.00 2.22 -0.11 0.00 -1.05 0.00 0.00 32.46 33.52 3kc4 n ARG 91 CO 0.00 0.00 0.00 1.15 -0.01 0.00 0.00 177.63 178.77 3kc4 h THR 92 N 1.80 1.48 -5.65 8.89 2.02 -1.74 -2.74 112.91 116.97 3kc4 h THR 92 Ca -0.27 -1.44 -0.38 0.00 0.77 0.00 0.00 66.41 65.08 3kc4 h THR 92 Cb 1.00 2.46 0.13 0.00 -1.74 0.00 0.00 68.15 70.00 3kc4 h THR 92 CO 0.34 0.37 -0.65 0.29 0.37 0.00 0.00 175.52 176.24 3kc4 n LYS 93 N -4.80 -7.66 -3.65 6.66 5.02 -1.26 -1.25 118.16 111.22 3kc4 n LYS 93 Ca -0.09 0.80 -0.21 0.00 -2.02 0.00 0.00 58.31 56.79 3kc4 n LYS 93 Cb 0.31 -5.75 0.04 0.00 -0.02 0.00 0.00 35.03 29.61 3kc4 n LYS 93 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3kc4 n HIS 94 N -4.90 -1.98 0.00 2.13 8.25 -1.26 -4.70 115.22 112.75 3kc4 n HIS 94 Ca 0.01 0.86 0.00 0.00 -0.26 0.00 0.00 57.72 58.33 3kc4 n HIS 94 Cb 0.56 -4.53 0.00 0.00 1.12 0.00 0.00 29.99 27.14 3kc4 n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3kc4 n ALA 95 N -4.26 -1.98 -3.94 -1.41 0.00 -0.38 -5.05 120.51 103.49 3kc4 n ALA 95 Ca -0.29 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 52.85 3kc4 n ALA 95 Cb 0.67 -0.37 -0.16 0.00 0.00 0.00 0.00 19.45 19.60 3kc4 n ALA 95 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3kc4 s VAL 96 N -0.94 1.44 0.00 0.00 1.01 -1.05 -4.95 120.40 115.92 3kc4 s VAL 96 Ca 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 61.98 61.01 3kc4 s VAL 96 Cb 0.00 -1.62 0.00 0.00 0.00 0.00 0.00 36.38 34.76 3kc4 s VAL 96 CO 0.00 0.06 0.00 0.41 0.00 0.00 0.00 175.10 175.57 3kc4 n THR 97 N 4.74 0.00 -3.84 3.92 -1.04 -1.26 -4.29 114.28 112.50 3kc4 n THR 97 Ca -0.13 0.00 -0.09 0.00 -2.04 0.00 0.00 64.05 61.79 3kc4 n THR 97 Cb 0.46 -0.00 0.01 0.00 -1.82 0.00 0.00 70.33 68.98 3kc4 n THR 97 CO 0.00 0.00 0.00 -1.83 -0.64 0.00 0.00 175.07 172.60 3kc4 s GLU 98 N -0.99 2.18 0.00 -2.82 -1.05 -1.26 -3.85 118.70 110.91 3kc4 s GLU 98 Ca 0.00 -1.46 0.00 0.00 -0.15 0.00 0.00 54.97 53.36 3kc4 s GLU 98 Cb 0.00 0.60 0.00 0.00 -0.44 0.00 0.00 34.13 34.29 3kc4 s GLU 98 CO 0.00 -1.01 0.00 0.00 0.95 0.00 0.00 175.26 175.20 3kc4 n ALA 99 N -0.53 0.25 -1.77 -0.84 0.00 -1.26 -5.11 120.51 111.24 3kc4 n ALA 99 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.37 3kc4 n ALA 99 Cb 0.60 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.05 3kc4 n ALA 99 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95