#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ms1 n VAL 3 N 0.00 0.00 0.21 5.15 0.31 -1.26 -4.77 118.33 117.98 3ms1 n VAL 3 Ca 0.00 0.00 0.11 0.00 -0.01 0.00 0.00 64.34 64.44 3ms1 n VAL 3 Cb 0.00 -0.09 0.54 0.00 -0.91 0.00 0.00 33.84 33.39 3ms1 n VAL 3 CO 0.00 0.00 0.00 2.29 -1.32 0.00 0.00 176.83 177.80 3ms1 n LYS 4 N -2.00 0.15 -1.01 5.55 0.00 -1.26 -4.73 118.16 114.85 3ms1 n LYS 4 Ca 0.00 0.58 -0.33 0.00 -0.00 0.00 0.00 58.31 58.56 3ms1 n LYS 4 Cb 0.00 -1.92 0.13 0.00 -0.00 0.00 0.00 35.03 33.25 3ms1 n LYS 4 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3ms1 n MET 5 N -2.22 0.04 0.00 -1.58 0.00 -1.26 -4.94 117.12 107.15 3ms1 n MET 5 Ca -0.01 0.09 0.00 0.00 0.00 0.00 0.00 57.70 57.78 3ms1 n MET 5 Cb 0.08 -2.37 0.00 0.00 0.00 0.00 0.00 33.22 30.93 3ms1 n MET 5 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 175.97 173.58 3ms1 n HIS 6 N -3.47 0.00 0.00 3.17 1.44 -1.26 -5.15 115.22 109.96 3ms1 n HIS 6 Ca 0.13 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.84 3ms1 n HIS 6 Cb 0.51 0.00 0.00 0.00 0.12 0.00 0.00 29.99 30.62 3ms1 n HIS 6 CO 0.00 0.00 0.00 0.28 -2.81 0.00 0.00 176.34 173.81 3ms1 n VAL 7 N 0.00 0.00 -2.49 0.61 0.31 -1.26 -4.95 118.33 110.55 3ms1 n VAL 7 Ca 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 64.34 64.16 3ms1 n VAL 7 Cb 0.00 -0.57 0.09 0.00 -0.91 0.00 0.00 33.84 32.45 3ms1 n VAL 7 CO 0.00 0.00 0.00 2.29 -1.32 0.00 0.00 176.83 177.80 3ms1 n LYS 8 N 0.00 0.04 0.00 5.55 -0.00 -1.26 -5.12 118.16 117.37 3ms1 n LYS 8 Ca 0.00 -2.01 0.00 0.00 -0.00 0.00 0.00 58.31 56.30 3ms1 n LYS 8 Cb 0.00 -0.51 0.00 0.00 -0.00 0.00 0.00 35.03 34.52 3ms1 n LYS 8 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.40 177.76 3ms1 n LYS 9 N -2.40 0.00 -3.65 -1.58 2.85 -1.26 -5.07 118.16 107.05 3ms1 n LYS 9 Ca 0.12 0.00 -0.39 0.00 -1.05 0.00 0.00 58.31 57.00 3ms1 n LYS 9 Cb 0.44 0.00 -0.09 0.00 -0.65 0.00 0.00 35.03 34.73 3ms1 n LYS 9 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 177.40 177.55 3ms1 s GLY 10 N 0.00 2.35 0.00 2.58 0.00 -1.26 -4.81 107.32 106.18 3ms1 s GLY 10 Ca 0.00 -3.01 0.00 0.00 0.00 0.00 0.00 44.72 41.71 3ms1 s GLY 10 CO 0.00 1.11 0.00 2.09 0.00 0.00 0.00 173.10 176.30 3ms1 n ASP 11 N 4.00 0.00 -4.72 1.64 5.68 -1.24 -4.91 116.55 116.99 3ms1 n ASP 11 Ca 0.04 0.00 -0.41 0.00 -0.50 0.00 0.00 54.79 53.91 3ms1 n ASP 11 Cb 0.40 0.00 -0.04 0.00 -1.14 0.00 0.00 41.12 40.35 3ms1 n ASP 11 CO 0.00 0.00 0.00 -0.89 -1.33 0.00 0.00 177.20 174.98 3ms1 s THR 12 N -1.93 4.09 -0.16 2.12 2.01 -1.26 -0.18 115.64 120.32 3ms1 s THR 12 Ca 0.00 1.64 -0.16 0.00 0.31 0.00 0.00 61.69 63.48 3ms1 s THR 12 Cb 0.00 -4.05 0.04 0.00 0.01 0.00 0.00 72.50 68.51 3ms1 s THR 12 CO 0.00 0.20 0.44 -0.69 -0.69 0.00 0.00 174.62 173.89 3ms1 s VAL 13 N 0.40 0.00 0.34 3.82 1.01 -1.03 -3.92 120.40 121.02 3ms1 s VAL 13 Ca 0.53 -0.01 -0.01 0.00 0.00 0.00 0.00 61.98 62.49 3ms1 s VAL 13 Cb -0.28 -0.62 -0.04 0.00 0.00 0.00 0.00 36.38 35.44 3ms1 s VAL 13 CO 0.32 -0.00 0.57 -0.22 0.00 0.00 0.00 175.10 175.76 3ms1 s LEU 14 N 0.21 3.99 -0.17 3.92 0.20 0.99 -2.37 118.68 125.45 3ms1 s LEU 14 Ca -0.00 0.55 0.00 0.00 0.69 0.00 0.00 54.13 55.37 3ms1 s LEU 14 Cb -0.03 -3.41 0.04 0.00 -0.43 0.00 0.00 46.19 42.35 3ms1 s LEU 14 CO 0.01 -0.29 -0.10 -0.69 -0.29 0.00 0.00 176.35 174.99 3ms1 s VAL 15 N -2.29 1.42 -0.39 1.68 1.01 0.06 -0.79 120.40 121.11 3ms1 s VAL 15 Ca 0.41 -0.75 0.06 0.00 0.00 0.00 0.00 61.98 61.71 3ms1 s VAL 15 Cb -0.10 -1.48 0.56 0.00 0.00 0.00 0.00 36.38 35.37 3ms1 s VAL 15 CO 0.35 0.25 1.68 0.00 0.00 0.00 0.00 175.10 177.37 3ms1 n ALA 16 N 4.78 5.04 -1.00 5.51 0.00 -0.60 0.13 120.51 134.37 3ms1 n ALA 16 Ca -0.14 -3.12 0.00 0.00 0.00 0.00 0.00 53.44 50.18 3ms1 n ALA 16 Cb 0.48 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.85 3ms1 n ALA 16 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3ms1 n SER 17 N -1.10 0.00 0.00 0.00 3.41 -1.25 -4.86 113.62 109.82 3ms1 n SER 17 Ca 0.47 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 59.08 3ms1 n SER 17 Cb 1.25 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 65.20 3ms1 n SER 17 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3ms1 n GLY 18 N 0.98 -1.08 0.24 5.00 0.00 -1.26 -4.80 105.19 104.27 3ms1 n GLY 18 Ca 0.00 0.42 0.15 0.00 0.00 0.00 0.00 46.02 46.59 3ms1 n GLY 18 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3ms1 h LYS 19 N 0.00 0.00 -0.91 1.61 1.57 -2.00 -1.84 116.57 115.00 3ms1 h LYS 19 Ca 0.00 0.00 -0.39 0.00 -1.87 0.00 0.00 60.65 58.39 3ms1 h LYS 19 Cb 0.00 0.00 -0.41 0.00 0.08 0.00 0.00 32.23 31.90 3ms1 h LYS 19 CO 0.00 0.00 -1.06 0.66 -0.57 0.00 0.00 179.45 178.48 3ms1 n TYR 20 N -2.56 1.75 -1.46 -1.35 4.02 -1.26 -5.05 117.16 111.25 3ms1 n TYR 20 Ca -0.02 -2.61 -0.34 0.00 -0.01 0.00 0.00 57.90 54.92 3ms1 n TYR 20 Cb 0.10 -0.28 0.09 0.00 -0.02 0.00 0.00 39.34 39.23 3ms1 n TYR 20 CO 0.00 0.00 0.00 -1.59 -1.01 0.00 0.00 176.86 174.26 3ms1 s LYS 21 N -3.43 2.23 0.00 -0.72 -2.85 -0.69 -3.32 119.74 110.95 3ms1 s LYS 21 Ca 0.33 1.64 0.00 0.00 -1.00 0.00 0.00 55.97 56.94 3ms1 s LYS 21 Cb 0.41 -1.86 0.00 0.00 -2.06 0.00 0.00 37.83 34.32 3ms1 s LYS 21 CO -0.02 -1.74 0.00 0.41 0.10 0.00 0.00 175.35 174.10 3ms1 n GLY 22 N 0.11 1.11 3.39 0.59 0.00 0.34 -4.93 105.19 105.79 3ms1 n GLY 22 Ca 0.12 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.82 3ms1 n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ms1 n ARG 23 N -0.31 -1.08 -3.94 1.61 1.74 -1.20 -4.46 116.66 109.02 3ms1 n ARG 23 Ca 0.00 -0.28 -0.10 0.00 -0.77 0.00 0.00 57.85 56.70 3ms1 n ARG 23 Cb 0.00 -1.88 -0.10 0.00 -1.02 0.00 0.00 32.46 29.46 3ms1 n ARG 23 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 3ms1 s VAL 24 N -2.36 0.11 0.00 1.55 1.01 -1.26 -0.76 120.40 118.70 3ms1 s VAL 24 Ca 0.59 -0.94 0.00 0.00 0.00 0.00 0.00 61.98 61.63 3ms1 s VAL 24 Cb -0.18 -0.54 0.00 0.00 0.00 0.00 0.00 36.38 35.66 3ms1 s VAL 24 CO 0.66 -0.51 0.00 0.61 0.00 0.00 0.00 175.10 175.85 3ms1 n GLY 25 N 1.27 1.03 3.72 4.51 0.00 -1.00 -4.95 105.19 109.77 3ms1 n GLY 25 Ca -0.22 -0.74 -0.42 0.00 0.00 0.00 0.00 46.02 44.64 3ms1 n GLY 25 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ms1 s LYS 26 N -2.00 4.55 -0.60 1.61 2.20 -1.26 -2.47 119.74 121.77 3ms1 s LYS 26 Ca 0.00 1.61 -0.28 0.00 -0.36 0.00 0.00 55.97 56.94 3ms1 s LYS 26 Cb 0.00 -3.36 0.03 0.00 -1.51 0.00 0.00 37.83 32.99 3ms1 s LYS 26 CO 0.00 -0.04 1.19 0.14 -0.36 0.00 0.00 175.35 176.29 3ms1 s VAL 27 N 0.52 4.00 -0.34 4.02 -7.23 0.75 -4.59 120.40 117.53 3ms1 s VAL 27 Ca 0.52 0.83 0.23 0.00 -1.81 0.00 0.00 61.98 61.76 3ms1 s VAL 27 Cb -0.26 -4.74 0.31 0.00 0.56 0.00 0.00 36.38 32.25 3ms1 s VAL 27 CO 0.31 -1.39 1.64 0.07 -0.31 0.00 0.00 175.10 175.41 3ms1 h LYS 28 N 9.58 0.00 -2.97 4.82 2.10 -1.57 -3.29 116.57 125.24 3ms1 h LYS 28 Ca -0.25 0.00 -0.10 0.00 -2.00 0.00 0.00 60.65 58.30 3ms1 h LYS 28 Cb 1.06 0.00 -0.19 0.00 -0.90 0.00 0.00 32.23 32.20 3ms1 h LYS 28 CO 1.19 0.06 -0.19 -2.00 -2.00 0.00 0.00 179.45 176.51 3ms1 s GLU 29 N -3.24 0.78 -0.29 0.07 2.56 -1.17 -5.00 118.70 112.42 3ms1 s GLU 29 Ca 0.06 -0.23 -0.02 0.00 0.00 0.00 0.00 54.97 54.78 3ms1 s GLU 29 Cb 0.06 0.35 0.12 0.00 2.00 0.00 0.00 34.13 36.66 3ms1 s GLU 29 CO 0.66 -0.24 0.25 0.08 -0.56 0.00 0.00 175.26 175.45 3ms1 s VAL 30 N -1.74 -0.31 -0.45 3.70 1.01 -1.26 0.83 120.40 122.17 3ms1 s VAL 30 Ca -0.10 -0.54 -0.22 0.00 0.00 0.00 0.00 61.98 61.12 3ms1 s VAL 30 Cb -0.03 -0.97 0.03 0.00 0.00 0.00 0.00 36.38 35.41 3ms1 s VAL 30 CO 0.02 -0.53 0.72 -1.48 0.00 0.00 0.00 175.10 173.83 3ms1 s LEU 31 N 2.29 4.39 0.22 3.92 2.34 -0.33 -4.94 118.68 126.58 3ms1 s LEU 31 Ca 0.09 -0.26 0.05 0.00 0.06 0.00 0.00 54.13 54.07 3ms1 s LEU 31 Cb -0.15 -2.83 0.20 0.00 -0.56 0.00 0.00 46.19 42.86 3ms1 s LEU 31 CO -0.33 -0.86 1.52 1.55 -1.06 0.00 0.00 176.35 177.17 3ms1 h PRO 32 N 8.94 0.20 -0.14 1.48 0.13 -1.92 -1.95 132.00 138.74 3ms1 h PRO 32 Ca -0.25 -0.15 0.05 0.00 -0.87 0.00 0.00 66.00 64.77 3ms1 h PRO 32 Cb 1.09 0.03 -0.06 0.00 0.13 0.00 0.00 31.00 32.19 3ms1 h PRO 32 CO 0.93 0.79 -0.30 0.87 -0.23 0.00 0.00 178.00 180.07 3ms1 h LYS 33 N 0.14 -0.35 -0.01 0.86 1.57 -1.93 -0.31 116.57 116.53 3ms1 h LYS 33 Ca -0.01 0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 3ms1 h LYS 33 Cb 1.20 0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.59 3ms1 h LYS 33 CO 0.10 -0.24 -0.03 1.63 -0.57 0.00 0.00 179.45 180.34 3ms1 n LYS 34 N -5.40 1.29 -3.39 3.15 5.02 -1.25 -4.96 118.16 112.62 3ms1 n LYS 34 Ca -0.03 -0.57 -0.17 0.00 -2.02 0.00 0.00 58.31 55.52 3ms1 n LYS 34 Cb 0.31 -1.49 0.03 0.00 -0.02 0.00 0.00 35.03 33.87 3ms1 n LYS 34 CO 0.00 0.00 0.00 0.98 -0.52 0.00 0.00 177.40 177.86 3ms1 n TYR 35 N -0.36 -2.39 -3.53 2.13 9.36 -0.13 -4.94 117.16 117.30 3ms1 n TYR 35 Ca 0.19 0.81 -0.16 0.00 3.32 0.00 0.00 57.90 62.06 3ms1 n TYR 35 Cb 0.28 -3.76 -0.05 0.00 -0.63 0.00 0.00 39.34 35.18 3ms1 n TYR 35 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 3ms1 s ALA 36 N -3.26 -1.58 0.18 2.98 0.00 -0.76 -2.53 121.76 116.79 3ms1 s ALA 36 Ca 0.28 0.98 0.08 0.00 0.00 0.00 0.00 51.96 53.30 3ms1 s ALA 36 Cb -0.07 0.21 -0.04 0.00 0.00 0.00 0.00 23.12 23.22 3ms1 s ALA 36 CO 0.80 -0.45 -0.16 0.14 0.00 0.00 0.00 175.76 176.09 3ms1 s VAL 37 N -1.84 1.79 -0.22 0.00 -7.23 0.18 -1.19 120.40 111.89 3ms1 s VAL 37 Ca -0.08 -2.05 -0.09 0.00 -1.81 0.00 0.00 61.98 57.95 3ms1 s VAL 37 Cb -0.01 -1.93 -0.04 0.00 0.56 0.00 0.00 36.38 34.96 3ms1 s VAL 37 CO 0.04 -0.44 0.11 -0.63 -0.31 0.00 0.00 175.10 173.87 3ms1 s ILE 38 N -2.46 5.01 0.00 -0.62 1.01 0.24 -0.80 121.20 123.59 3ms1 s ILE 38 Ca 0.19 0.05 0.00 0.00 0.00 0.00 0.00 60.65 60.89 3ms1 s ILE 38 Cb -0.04 -3.31 0.00 0.00 0.01 0.00 0.00 42.46 39.12 3ms1 s ILE 38 CO 0.07 0.39 0.00 0.52 0.00 0.00 0.00 174.94 175.92 3ms1 n VAL 39 N 4.09 0.00 -1.21 2.92 0.31 -1.26 -1.64 118.33 121.54 3ms1 n VAL 39 Ca -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.17 3ms1 n VAL 39 Cb 0.52 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.45 3ms1 n VAL 39 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3ms1 n GLU 40 N 0.00 0.00 0.00 5.55 -0.58 -1.26 -4.64 120.64 119.71 3ms1 n GLU 40 Ca 0.00 -0.05 0.00 0.00 -0.42 0.00 0.00 57.16 56.69 3ms1 n GLU 40 Cb 0.00 -0.40 0.00 0.00 -0.57 0.00 0.00 31.44 30.47 3ms1 n GLU 40 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3ms1 n GLY 41 N 0.00 1.69 3.56 0.62 0.00 -1.26 -4.76 105.19 105.04 3ms1 n GLY 41 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 3ms1 n GLY 41 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3ms1 n VAL 42 N -0.12 0.00 -3.71 1.61 0.31 -1.26 -4.90 118.33 110.25 3ms1 n VAL 42 Ca 0.00 -0.73 -0.28 0.00 -0.01 0.00 0.00 64.34 63.32 3ms1 n VAL 42 Cb 0.00 -2.73 -0.16 0.00 -0.91 0.00 0.00 33.84 30.04 3ms1 n VAL 42 CO 0.00 0.00 0.00 0.20 -1.32 0.00 0.00 176.83 175.71 3ms1 s ASN 43 N 11.42 3.17 0.15 4.52 0.01 -1.26 -0.04 114.94 132.90 3ms1 s ASN 43 Ca 0.99 -1.01 0.06 0.00 -0.71 0.00 0.00 52.86 52.19 3ms1 s ASN 43 Cb -0.22 -0.62 -0.04 0.00 0.41 0.00 0.00 41.25 40.78 3ms1 s ASN 43 CO 0.28 -0.34 0.05 -0.63 -1.51 0.00 0.00 177.10 174.95 3ms1 s ILE 44 N 1.84 4.07 -0.25 0.60 -1.09 -1.16 -4.89 121.20 120.34 3ms1 s ILE 44 Ca 0.02 -1.18 -0.27 0.00 -2.23 0.00 0.00 60.65 57.00 3ms1 s ILE 44 Cb -0.17 -3.03 0.00 0.00 -1.58 0.00 0.00 42.46 37.69 3ms1 s ILE 44 CO -0.14 -0.04 0.94 -0.69 -1.23 0.00 0.00 174.94 173.78 3ms1 s VAL 45 N -1.62 4.74 -0.22 2.92 1.01 -1.26 -3.53 120.40 122.45 3ms1 s VAL 45 Ca 0.28 1.77 -0.17 0.00 0.00 0.00 0.00 61.98 63.87 3ms1 s VAL 45 Cb -0.10 -4.23 -0.04 0.00 0.00 0.00 0.00 36.38 32.02 3ms1 s VAL 45 CO 0.20 -0.16 0.44 -0.75 0.00 0.00 0.00 175.10 174.83 3ms1 s LYS 46 N 3.06 4.14 0.08 2.72 2.20 -0.47 -4.95 119.74 126.52 3ms1 s LYS 46 Ca 0.40 0.25 0.02 0.00 -0.36 0.00 0.00 55.97 56.27 3ms1 s LYS 46 Cb -0.15 -3.57 -0.25 0.00 -1.51 0.00 0.00 37.83 32.35 3ms1 s LYS 46 CO 0.07 -0.13 1.13 0.87 -0.36 0.00 0.00 175.35 176.93 3ms1 h LYS 47 N 7.57 0.13 -6.35 4.03 1.57 -1.86 -3.29 116.57 118.37 3ms1 h LYS 47 Ca -0.34 -0.23 -0.62 0.00 -1.87 0.00 0.00 60.65 57.59 3ms1 h LYS 47 Cb 1.16 0.08 0.11 0.00 0.08 0.00 0.00 32.23 33.67 3ms1 h LYS 47 CO 0.71 1.06 -0.08 0.00 -0.57 0.00 0.00 179.45 180.57 3ms1 n ALA 48 N -2.47 -0.97 0.24 3.86 0.00 -1.26 -4.69 120.51 115.21 3ms1 n ALA 48 Ca -0.07 0.37 -0.13 0.00 0.00 0.00 0.00 53.44 53.62 3ms1 n ALA 48 Cb 0.99 -1.90 -0.07 0.00 0.00 0.00 0.00 19.45 18.48 3ms1 n ALA 48 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3ms1 h VAL 49 N 1.61 0.28 0.00 0.00 2.07 -1.91 -3.41 116.25 114.89 3ms1 h VAL 49 Ca -0.37 -0.52 0.00 0.00 0.82 0.00 0.00 66.70 66.63 3ms1 h VAL 49 Cb 1.37 0.42 0.00 0.00 -1.52 0.00 0.00 31.29 31.56 3ms1 h VAL 49 CO 0.59 0.05 0.00 -1.14 0.02 0.00 0.00 177.57 177.09 3ms1 n ARG 50 N -5.23 0.00 0.06 1.57 3.00 -1.26 -3.25 116.66 111.56 3ms1 n ARG 50 Ca -0.10 0.00 -0.09 0.00 -0.00 0.00 0.00 57.85 57.66 3ms1 n ARG 50 Cb 0.30 0.00 0.02 0.00 0.00 0.00 0.00 32.46 32.78 3ms1 n ARG 50 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 177.63 177.39 3ms1 h VAL 51 N 1.29 1.41 -3.30 5.15 3.04 -1.97 -3.43 116.25 118.42 3ms1 h VAL 51 Ca 0.00 -2.26 -0.60 0.00 -1.01 0.00 0.00 66.70 62.83 3ms1 h VAL 51 Cb 0.00 2.21 -0.12 0.00 -2.01 0.00 0.00 31.29 31.37 3ms1 h VAL 51 CO 0.00 0.67 -0.48 -0.94 -1.01 0.00 0.00 177.57 175.81 3ms1 s SER 52 N -6.97 6.21 0.48 3.17 1.04 -1.26 -5.00 113.70 111.37 3ms1 s SER 52 Ca -0.05 0.23 0.13 0.00 0.48 0.00 0.00 55.95 56.75 3ms1 s SER 52 Cb 0.10 -2.10 1.12 0.00 0.10 0.00 0.00 66.02 65.25 3ms1 s SER 52 CO 0.83 0.16 2.09 -0.65 0.98 0.00 0.00 173.24 176.66 3ms1 h PRO 53 N 6.76 0.22 -7.05 4.02 0.11 -1.97 -3.44 132.00 130.65 3ms1 h PRO 53 Ca -0.41 -0.01 -0.55 0.00 0.11 0.00 0.00 66.00 65.14 3ms1 h PRO 53 Cb 1.15 -0.05 0.13 0.00 0.11 0.00 0.00 31.00 32.35 3ms1 h PRO 53 CO 0.75 0.14 0.59 0.21 -0.21 0.00 0.00 178.00 179.49 3ms1 s LYS 54 N -5.24 3.14 -0.29 1.05 2.20 -1.26 -3.97 119.74 115.37 3ms1 s LYS 54 Ca -0.06 2.19 -0.02 0.00 -0.36 0.00 0.00 55.97 57.71 3ms1 s LYS 54 Cb 0.18 -2.24 0.00 0.00 -1.51 0.00 0.00 37.83 34.26 3ms1 s LYS 54 CO 0.70 -1.17 0.07 0.66 -0.36 0.00 0.00 175.35 175.25 3ms1 n TYR 55 N -1.06 -3.57 -0.14 4.03 4.02 -1.26 -4.89 117.16 114.30 3ms1 n TYR 55 Ca 0.11 1.56 -0.12 0.00 -0.01 0.00 0.00 57.90 59.44 3ms1 n TYR 55 Cb 0.45 -3.72 -0.09 0.00 -0.02 0.00 0.00 39.34 35.97 3ms1 n TYR 55 CO 0.00 0.00 0.00 -1.35 -1.01 0.00 0.00 176.86 174.50 3ms1 h PRO 56 N 2.99 -0.32 -6.61 -0.72 0.11 -1.91 -3.38 132.00 122.15 3ms1 h PRO 56 Ca -0.01 0.02 -0.52 0.00 0.11 0.00 0.00 66.00 65.61 3ms1 h PRO 56 Cb 0.23 0.07 -0.01 0.00 0.11 0.00 0.00 31.00 31.40 3ms1 h PRO 56 CO 0.10 -0.22 0.43 -0.65 -0.21 0.00 0.00 178.00 177.45 3ms1 s GLN 57 N -5.34 4.64 -0.04 1.05 -1.52 -1.26 -4.84 119.66 112.34 3ms1 s GLN 57 Ca -0.13 1.60 -0.03 0.00 -1.95 0.00 0.00 55.36 54.85 3ms1 s GLN 57 Cb 0.08 -3.32 -0.02 0.00 -0.22 0.00 0.00 33.01 29.52 3ms1 s GLN 57 CO 0.55 0.13 -0.07 0.41 -0.25 0.00 0.00 175.29 176.05 3ms1 n GLY 58 N 2.18 -0.10 0.00 3.09 0.00 -1.20 -5.05 105.19 104.11 3ms1 n GLY 58 Ca 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.01 3ms1 n GLY 58 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ms1 n GLY 59 N 2.73 4.09 0.88 -0.02 0.00 -1.21 -4.85 105.19 106.81 3ms1 n GLY 59 Ca -0.10 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.07 3ms1 n GLY 59 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 3ms1 n PHE 60 N 0.00 0.00 -1.73 1.61 7.35 -1.26 -4.74 117.46 118.69 3ms1 n PHE 60 Ca 0.00 -0.34 -0.41 0.00 -0.76 0.00 0.00 57.45 55.94 3ms1 n PHE 60 Cb 0.00 -0.20 0.00 0.00 0.35 0.00 0.00 39.48 39.63 3ms1 n PHE 60 CO 0.00 0.00 0.00 0.44 -0.76 0.00 0.00 176.76 176.44 3ms1 n ILE 61 N 0.44 2.22 -2.16 -2.13 -5.35 -1.24 -4.34 119.36 106.79 3ms1 n ILE 61 Ca 0.00 -0.50 -0.39 0.00 -0.27 0.00 0.00 62.75 61.59 3ms1 n ILE 61 Cb 0.39 -1.73 0.03 0.00 -1.74 0.00 0.00 39.64 36.59 3ms1 n ILE 61 CO 0.00 0.00 0.00 -1.84 -1.76 0.00 0.00 176.55 172.95 3ms1 n GLU 62 N 0.32 3.49 -0.73 6.28 0.28 -1.26 -1.37 120.64 127.64 3ms1 n GLU 62 Ca 0.04 -3.90 -0.29 0.00 -0.16 0.00 0.00 57.16 52.84 3ms1 n GLU 62 Cb 0.38 -2.32 0.25 0.00 1.43 0.00 0.00 31.44 31.19 3ms1 n GLU 62 CO 0.00 0.00 0.00 -1.59 -0.16 0.00 0.00 177.13 175.38 3ms1 s LYS 63 N -4.10 -1.51 0.04 3.44 -2.85 -1.23 -4.18 119.74 109.35 3ms1 s LYS 63 Ca 0.48 0.29 -0.31 0.00 -1.00 0.00 0.00 55.97 55.44 3ms1 s LYS 63 Cb 0.37 -1.53 -0.06 0.00 -2.06 0.00 0.00 37.83 34.55 3ms1 s LYS 63 CO -0.33 -3.98 1.40 -1.21 0.10 0.00 0.00 175.35 171.34 3ms1 s GLU 64 N -5.00 4.30 0.05 1.78 8.01 -1.26 -2.97 118.70 123.60 3ms1 s GLU 64 Ca 0.69 2.01 -0.12 0.00 0.01 0.00 0.00 54.97 57.56 3ms1 s GLU 64 Cb -0.16 -3.47 -0.06 0.00 -4.31 0.00 0.00 34.13 26.13 3ms1 s GLU 64 CO 0.59 -0.53 0.41 0.00 0.01 0.00 0.00 175.26 175.74 3ms1 s ALA 65 N 1.98 3.71 1.00 5.21 0.00 0.94 -4.94 121.76 129.66 3ms1 s ALA 65 Ca 0.64 -0.31 -0.14 0.00 0.00 0.00 0.00 51.96 52.16 3ms1 s ALA 65 Cb -0.33 -2.32 0.08 0.00 0.00 0.00 0.00 23.12 20.54 3ms1 s ALA 65 CO 0.28 0.53 0.45 -2.30 0.00 0.00 0.00 175.76 174.72 3ms1 n PRO 66 N 1.27 -0.75 -3.73 0.00 -0.02 -1.26 -4.65 135.00 125.85 3ms1 n PRO 66 Ca -0.10 -0.18 -0.12 0.00 -2.02 0.00 0.00 63.50 61.08 3ms1 n PRO 66 Cb 0.52 -1.91 -0.11 0.00 -0.02 0.00 0.00 33.50 31.98 3ms1 n PRO 66 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3ms1 s LEU 67 N -2.22 0.33 0.04 2.45 2.96 0.02 -4.94 118.68 117.32 3ms1 s LEU 67 Ca 0.59 0.73 -0.36 0.00 -0.22 0.00 0.00 54.13 54.87 3ms1 s LEU 67 Cb -0.20 1.15 -0.15 0.00 0.50 0.00 0.00 46.19 47.49 3ms1 s LEU 67 CO 0.66 -0.16 1.52 1.57 -1.32 0.00 0.00 176.35 178.62 3ms1 n HIS 68 N 3.69 1.89 0.99 5.38 -0.00 -1.26 0.47 115.22 126.39 3ms1 n HIS 68 Ca -0.20 0.45 0.06 0.00 -0.00 0.00 0.00 57.72 58.03 3ms1 n HIS 68 Cb 0.56 -2.44 0.35 0.00 -0.00 0.00 0.00 29.99 28.45 3ms1 n HIS 68 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3ms1 n ALA 69 N 3.57 2.07 -0.06 1.57 0.00 -1.05 -2.50 120.51 124.11 3ms1 n ALA 69 Ca 0.19 -0.07 -0.10 0.00 0.00 0.00 0.00 53.44 53.46 3ms1 n ALA 69 Cb 0.22 -1.19 -0.15 0.00 0.00 0.00 0.00 19.45 18.33 3ms1 n ALA 69 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3ms1 n SER 70 N -0.87 0.48 0.22 0.00 2.88 -1.26 -4.19 113.62 110.87 3ms1 n SER 70 Ca 0.09 0.20 0.15 0.00 -1.33 0.00 0.00 58.87 57.97 3ms1 n SER 70 Cb 0.04 0.45 0.50 0.00 -0.75 0.00 0.00 64.21 64.45 3ms1 n SER 70 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 3ms1 h LYS 71 N 0.00 0.00 -6.02 -1.46 1.57 -1.86 -3.43 116.57 105.36 3ms1 h LYS 71 Ca -0.42 0.00 -0.60 0.00 -1.87 0.00 0.00 60.65 57.75 3ms1 h LYS 71 Cb 2.13 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 34.39 3ms1 h LYS 71 CO 0.05 0.00 -0.18 0.14 -0.57 0.00 0.00 179.45 178.89 3ms1 s VAL 72 N -3.43 5.00 -0.01 0.50 -7.23 -1.25 -1.56 120.40 112.41 3ms1 s VAL 72 Ca 0.04 0.88 0.04 0.00 -1.81 0.00 0.00 61.98 61.13 3ms1 s VAL 72 Cb 0.08 -3.74 -0.01 0.00 0.56 0.00 0.00 36.38 33.28 3ms1 s VAL 72 CO 0.55 0.56 -0.12 -0.13 -0.31 0.00 0.00 175.10 175.65 3ms1 s ARG 73 N -1.00 1.01 1.45 4.82 0.52 0.03 -4.97 118.95 120.81 3ms1 s ARG 73 Ca 0.24 -0.42 -0.24 0.00 -0.52 0.00 0.00 55.73 54.79 3ms1 s ARG 73 Cb -0.17 -0.96 0.37 0.00 0.52 0.00 0.00 34.95 34.71 3ms1 s ARG 73 CO 0.14 0.23 0.92 -0.35 0.02 0.00 0.00 175.30 176.27 3ms1 n PRO 74 N 2.88 -4.61 -3.58 3.54 -0.04 -1.26 -0.01 135.00 131.93 3ms1 n PRO 74 Ca -0.15 -1.54 -0.07 0.00 -0.04 0.00 0.00 63.50 61.70 3ms1 n PRO 74 Cb 0.55 -1.87 -0.02 0.00 -0.04 0.00 0.00 33.50 32.13 3ms1 n PRO 74 CO 0.00 0.00 0.00 -1.50 -0.04 0.00 0.00 175.50 173.96 3ms1 s ILE 75 N -2.29 0.00 0.00 0.52 2.07 -1.25 -3.31 121.20 116.93 3ms1 s ILE 75 Ca 0.69 -0.22 0.00 0.00 -1.41 0.00 0.00 60.65 59.71 3ms1 s ILE 75 Cb -0.11 -1.32 0.00 0.00 0.13 0.00 0.00 42.46 41.16 3ms1 s ILE 75 CO 0.57 0.00 0.00 0.00 -1.91 0.00 0.00 174.94 173.60 3ms1 n PRO 77 N 0.00 -0.06 -3.40 0.00 -0.02 -1.26 -3.94 135.00 126.32 3ms1 n PRO 77 Ca 0.00 1.11 -0.38 0.00 -2.02 0.00 0.00 63.50 62.21 3ms1 n PRO 77 Cb 0.00 -1.79 -0.06 0.00 -0.02 0.00 0.00 33.50 31.63 3ms1 n PRO 77 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3ms1 s ALA 78 N -5.60 3.64 0.06 3.55 0.00 -1.26 -5.05 121.76 117.10 3ms1 s ALA 78 Ca -0.09 -0.12 -0.30 0.00 0.00 0.00 0.00 51.96 51.44 3ms1 s ALA 78 Cb 0.22 -2.49 -0.05 0.00 0.00 0.00 0.00 23.12 20.80 3ms1 s ALA 78 CO 0.58 0.45 1.16 0.00 0.00 0.00 0.00 175.76 177.95 3ms1 n GLY 80 N 3.07 -4.91 3.09 0.00 0.00 -1.26 -4.98 105.19 100.21 3ms1 n GLY 80 Ca 0.08 0.66 -0.12 0.00 0.00 0.00 0.00 46.02 46.64 3ms1 n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ms1 s LYS 81 N -0.54 0.35 0.22 1.61 1.02 -1.21 -5.02 119.74 116.16 3ms1 s LYS 81 Ca -0.10 -0.04 -0.04 0.00 0.02 0.00 0.00 55.97 55.81 3ms1 s LYS 81 Cb 0.01 0.15 0.06 0.00 -0.52 0.00 0.00 37.83 37.53 3ms1 s LYS 81 CO 0.27 -0.07 0.14 -2.30 -0.92 0.00 0.00 175.35 172.46 3ms1 n PRO 82 N 2.25 -2.27 -3.85 -1.68 -0.02 -1.26 -4.34 135.00 123.83 3ms1 n PRO 82 Ca -0.17 -0.23 -0.27 0.00 -2.02 0.00 0.00 63.50 60.81 3ms1 n PRO 82 Cb 0.57 -0.28 -0.17 0.00 -0.02 0.00 0.00 33.50 33.61 3ms1 n PRO 82 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3ms1 s THR 83 N -1.19 0.89 0.35 3.45 2.01 -1.26 -3.71 115.64 116.18 3ms1 s THR 83 Ca 0.10 -0.47 0.07 0.00 0.31 0.00 0.00 61.69 61.70 3ms1 s THR 83 Cb -0.02 -1.10 -0.01 0.00 0.01 0.00 0.00 72.50 71.38 3ms1 s THR 83 CO 0.08 0.12 0.48 -0.13 -0.69 0.00 0.00 174.62 174.49 3ms1 s ARG 84 N 1.73 3.06 0.01 4.92 0.52 -0.45 -5.02 118.95 123.72 3ms1 s ARG 84 Ca 0.02 -1.06 0.03 0.00 -0.52 0.00 0.00 55.73 54.19 3ms1 s ARG 84 Cb -0.15 -2.80 -0.01 0.00 0.52 0.00 0.00 34.95 32.51 3ms1 s ARG 84 CO -0.07 0.00 -0.08 0.14 0.02 0.00 0.00 175.30 175.30 3ms1 s VAL 85 N -2.21 0.64 -0.10 3.52 -7.23 -1.26 -2.24 120.40 111.52 3ms1 s VAL 85 Ca 0.47 -0.54 -0.02 0.00 -1.81 0.00 0.00 61.98 60.08 3ms1 s VAL 85 Cb -0.10 -0.58 0.04 0.00 0.56 0.00 0.00 36.38 36.31 3ms1 s VAL 85 CO 0.31 0.05 0.02 -0.60 -0.31 0.00 0.00 175.10 174.57 3ms1 s ARG 86 N -0.55 0.51 0.02 4.82 3.52 -1.05 -4.86 118.95 121.36 3ms1 s ARG 86 Ca 0.00 0.01 -0.30 0.00 -0.13 0.00 0.00 55.73 55.32 3ms1 s ARG 86 Cb -0.05 -1.22 -0.08 0.00 -1.56 0.00 0.00 34.95 32.04 3ms1 s ARG 86 CO 0.00 -0.40 1.84 -1.59 -0.81 0.00 0.00 175.30 174.34 3ms1 s LYS 87 N 1.98 4.16 0.42 5.12 -2.85 -1.26 -3.33 119.74 123.98 3ms1 s LYS 87 Ca 0.04 2.48 -0.07 0.00 -1.00 0.00 0.00 55.97 57.41 3ms1 s LYS 87 Cb -0.13 -4.01 0.11 0.00 -2.06 0.00 0.00 37.83 31.73 3ms1 s LYS 87 CO -0.06 -0.90 0.29 1.63 0.10 0.00 0.00 175.35 176.42 3ms1 n LYS 88 N 7.09 -2.42 0.00 1.78 4.76 -1.18 -4.78 118.16 123.41 3ms1 n LYS 88 Ca 0.19 -0.48 0.02 0.00 -2.87 0.00 0.00 58.31 55.16 3ms1 n LYS 88 Cb 0.41 -0.55 0.11 0.00 -1.84 0.00 0.00 35.03 33.16 3ms1 n LYS 88 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 3ms1 n PHE 89 N -3.62 0.00 0.11 2.13 7.35 -1.26 -4.33 117.46 117.84 3ms1 n PHE 89 Ca 0.04 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.73 3ms1 n PHE 89 Cb 0.18 0.00 0.00 0.00 0.35 0.00 0.00 39.48 40.01 3ms1 n PHE 89 CO 0.00 0.00 0.00 1.47 -0.76 0.00 0.00 176.76 177.47 3ms1 n LEU 90 N -0.63 -2.03 0.00 -2.13 -0.00 -1.26 -5.15 117.00 105.80 3ms1 n LEU 90 Ca 0.03 0.56 0.00 0.00 -0.00 0.00 0.00 56.01 56.59 3ms1 n LEU 90 Cb 0.01 2.09 0.00 0.00 -0.00 0.00 0.00 43.42 45.53 3ms1 n LEU 90 CO 0.02 0.06 0.00 -0.62 -0.00 0.00 0.00 177.39 176.85 3ms1 n GLU 91 N -3.02 1.06 -2.75 1.47 -0.58 -1.26 -5.09 120.64 110.46 3ms1 n GLU 91 Ca 0.00 0.00 -0.06 0.00 -0.42 0.00 0.00 57.16 56.68 3ms1 n GLU 91 Cb 0.00 0.00 0.03 0.00 -0.57 0.00 0.00 31.44 30.90 3ms1 n GLU 91 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 3ms1 n ASN 92 N 0.00 -3.11 -4.63 1.62 5.15 -1.26 -3.12 115.26 109.91 3ms1 n ASN 92 Ca 0.00 -3.01 -0.26 0.00 -0.60 0.00 0.00 54.58 50.71 3ms1 n ASN 92 Cb 0.00 1.74 0.11 0.00 -0.53 0.00 0.00 39.78 41.10 3ms1 n ASN 92 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 3ms1 s GLY 93 N -0.30 1.74 -0.10 8.20 0.00 -1.21 -4.91 107.32 110.73 3ms1 s GLY 93 Ca 0.31 -1.24 0.00 0.00 0.00 0.00 0.00 44.72 43.79 3ms1 s GLY 93 CO -0.14 -0.68 -0.10 -1.59 0.00 0.00 0.00 173.10 170.59 3ms1 s LYS 94 N -5.40 1.69 0.09 2.90 -2.85 -1.26 -2.52 119.74 112.38 3ms1 s LYS 94 Ca 0.66 -0.34 -0.02 0.00 -1.00 0.00 0.00 55.97 55.26 3ms1 s LYS 94 Cb -0.07 -1.61 -0.05 0.00 -2.06 0.00 0.00 37.83 34.05 3ms1 s LYS 94 CO 0.47 -0.18 0.28 0.15 0.10 0.00 0.00 175.35 176.17 3ms1 s LYS 95 N 1.37 3.52 0.00 1.78 1.02 -0.95 -2.95 119.74 123.52 3ms1 s LYS 95 Ca -0.01 -0.28 0.00 0.00 0.02 0.00 0.00 55.97 55.70 3ms1 s LYS 95 Cb -0.14 -2.97 0.00 0.00 -0.52 0.00 0.00 37.83 34.20 3ms1 s LYS 95 CO -0.05 0.56 0.00 0.44 -0.92 0.00 0.00 175.35 175.38 3ms1 n ILE 96 N 0.29 0.00 -0.26 2.17 -5.35 -0.49 -1.34 119.36 114.38 3ms1 n ILE 96 Ca -0.05 0.00 0.03 0.00 -0.27 0.00 0.00 62.75 62.47 3ms1 n ILE 96 Cb 0.51 -0.77 0.16 0.00 -1.74 0.00 0.00 39.64 37.81 3ms1 n ILE 96 CO 0.00 0.00 0.00 -0.09 -1.76 0.00 0.00 176.55 174.70 3ms1 h ARG 97 N 0.00 0.59 0.00 6.28 2.43 -1.89 -3.35 114.38 118.45 3ms1 h ARG 97 Ca 0.00 -0.04 -0.05 0.00 -0.81 0.00 0.00 59.98 59.08 3ms1 h ARG 97 Cb 0.00 -0.13 -0.06 0.00 -0.42 0.00 0.00 29.97 29.35 3ms1 h ARG 97 CO 0.00 0.39 -0.18 1.55 -1.51 0.00 0.00 179.97 180.22 3ms1 n VAL 98 N -4.87 0.00 -4.20 0.20 3.14 -1.26 -4.96 118.33 106.38 3ms1 n VAL 98 Ca 0.13 -0.04 -0.18 0.00 -2.96 0.00 0.00 64.34 61.29 3ms1 n VAL 98 Cb 0.32 0.25 -0.06 0.00 -1.06 0.00 0.00 33.84 33.29 3ms1 n VAL 98 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 3ms1 s ALA 100 N -3.21 3.45 0.00 0.00 0.00 -1.26 -1.40 121.76 119.34 3ms1 s ALA 100 Ca 0.37 0.06 0.00 0.00 0.00 0.00 0.00 51.96 52.38 3ms1 s ALA 100 Cb 0.01 -2.72 0.00 0.00 0.00 0.00 0.00 23.12 20.41 3ms1 s ALA 100 CO 0.25 0.37 0.00 1.17 0.00 0.00 0.00 175.76 177.55