#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2dic n SER 2 N 0.00 1.92 -3.80 1.61 7.64 -1.26 -4.99 113.62 114.73 2dic n SER 2 Ca 0.00 0.36 -0.27 0.00 1.01 0.00 0.00 58.87 59.96 2dic n SER 2 Cb 0.00 -0.90 0.04 0.00 -1.01 0.00 0.00 64.21 62.34 2dic n SER 2 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 2dic n SER 3 N -4.23 -4.60 -2.52 6.43 7.64 -1.26 -4.98 113.62 110.09 2dic n SER 3 Ca -0.38 -0.73 -0.06 0.00 1.01 0.00 0.00 58.87 58.71 2dic n SER 3 Cb 0.79 -4.20 -0.01 0.00 -1.01 0.00 0.00 64.21 59.77 2dic n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2dic n GLY 4 N -1.73 3.80 0.10 0.23 0.00 -1.26 -5.08 105.19 101.24 2dic n GLY 4 Ca -0.02 -2.23 -0.21 0.00 0.00 0.00 0.00 46.02 43.56 2dic n GLY 4 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 2dic h SER 5 N 0.21 0.00 -7.01 1.61 0.02 -2.06 -3.47 113.55 102.84 2dic h SER 5 Ca -0.08 -0.49 -0.58 0.00 -0.84 0.00 0.00 61.79 59.80 2dic h SER 5 Cb 0.25 0.00 -0.36 0.00 0.14 0.00 0.00 62.40 62.43 2dic h SER 5 CO 0.13 1.43 -0.84 -1.54 -1.14 0.00 0.00 176.83 174.87 2dic n SER 6 N -4.45 -1.75 0.00 3.07 3.41 -1.26 -4.80 113.62 107.84 2dic n SER 6 Ca -0.30 -1.12 -0.17 0.00 -0.26 0.00 0.00 58.87 57.02 2dic n SER 6 Cb 0.65 -1.54 -0.12 0.00 -0.26 0.00 0.00 64.21 62.94 2dic n SER 6 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 2dic h GLY 7 N -0.80 0.32 0.00 5.00 0.00 -2.06 -3.47 103.07 102.05 2dic h GLY 7 Ca -0.55 -0.62 0.00 0.00 0.00 0.00 0.00 47.33 46.16 2dic h GLY 7 CO 0.83 0.55 0.00 0.61 0.00 0.00 0.00 176.54 178.53 2dic n GLY 8 N 1.25 -0.35 3.86 4.60 0.00 -1.26 -5.17 105.19 108.12 2dic n GLY 8 Ca -0.11 0.78 -0.29 0.00 0.00 0.00 0.00 46.02 46.40 2dic n GLY 8 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dic s GLN 10 N -5.44 2.33 0.00 0.00 -1.52 0.12 -4.92 119.66 110.23 2dic s GLN 10 Ca 0.62 -2.57 0.15 0.00 -1.95 0.00 0.00 55.36 51.61 2dic s GLN 10 Cb -0.12 -3.57 0.90 0.00 -0.22 0.00 0.00 33.01 30.00 2dic s GLN 10 CO 0.51 -1.15 1.35 -0.35 -0.25 0.00 0.00 175.29 175.40 2dic n PRO 11 N 3.33 0.44 0.09 2.91 -0.04 -1.26 -2.65 135.00 137.81 2dic n PRO 11 Ca 0.07 0.03 -0.20 0.00 -0.04 0.00 0.00 63.50 63.35 2dic n PRO 11 Cb 0.36 -1.50 -0.15 0.00 -0.04 0.00 0.00 33.50 32.17 2dic n PRO 11 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2dic h SER 12 N 0.00 0.55 0.06 3.54 4.64 -1.91 -3.27 113.55 117.16 2dic h SER 12 Ca 0.00 -0.72 0.00 0.00 -0.47 0.00 0.00 61.79 60.60 2dic h SER 12 Cb 0.03 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 61.94 2dic h SER 12 CO 0.00 1.59 0.00 0.54 -0.87 0.00 0.00 176.83 178.09 2dic n ARG 13 N -3.55 0.03 -2.61 4.77 5.12 -1.09 -4.66 116.66 114.66 2dic n ARG 13 Ca -0.18 0.50 -0.36 0.00 -1.93 0.00 0.00 57.85 55.88 2dic n ARG 13 Cb 1.06 -1.58 -0.05 0.00 -1.16 0.00 0.00 32.46 30.73 2dic n ARG 13 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 2dic s VAL 14 N -3.10 3.89 -0.00 1.55 1.01 -1.23 -4.80 120.40 117.71 2dic s VAL 14 Ca 0.00 1.40 0.00 0.00 0.00 0.00 0.00 61.98 63.38 2dic s VAL 14 Cb 0.02 -3.70 0.00 0.00 0.00 0.00 0.00 36.38 32.71 2dic s VAL 14 CO 0.06 -0.04 0.00 -1.10 0.00 0.00 0.00 175.10 174.03 2dic s GLN 15 N -2.59 0.03 -0.09 2.72 -0.21 -0.93 -4.84 119.66 113.75 2dic s GLN 15 Ca 0.58 0.02 -0.02 0.00 0.02 0.00 0.00 55.36 55.96 2dic s GLN 15 Cb -0.19 -0.07 0.03 0.00 1.00 0.00 0.00 33.01 33.78 2dic s GLN 15 CO 0.24 -0.02 0.00 0.00 -2.12 0.00 0.00 175.29 173.40 2dic s ALA 16 N 0.16 0.76 0.19 6.09 0.00 -1.26 -1.20 121.76 126.51 2dic s ALA 16 Ca -0.01 -0.22 -0.04 0.00 0.00 0.00 0.00 51.96 51.68 2dic s ALA 16 Cb -0.02 -0.81 -0.03 0.00 0.00 0.00 0.00 23.12 22.26 2dic s ALA 16 CO -0.00 -0.56 0.20 1.14 0.00 0.00 0.00 175.76 176.54 2dic s GLN 17 N 1.95 1.22 0.00 0.00 1.03 -0.45 -5.00 119.66 118.42 2dic s GLN 17 Ca 0.04 -1.48 0.00 0.00 0.04 0.00 0.00 55.36 53.97 2dic s GLN 17 Cb -0.13 0.32 0.00 0.00 0.03 0.00 0.00 33.01 33.23 2dic s GLN 17 CO -0.06 -0.42 0.00 0.41 -2.54 0.00 0.00 175.29 172.68 2dic n GLY 18 N -0.26 0.85 0.21 2.60 0.00 -1.26 0.49 105.19 107.83 2dic n GLY 18 Ca -0.01 -2.08 -0.13 0.00 0.00 0.00 0.00 46.02 43.80 2dic n GLY 18 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2dic h PRO 19 N 7.68 0.71 0.00 1.61 0.13 -1.89 -2.38 132.00 137.86 2dic h PRO 19 Ca 0.00 -0.37 0.00 0.00 -0.87 0.00 0.00 66.00 64.76 2dic h PRO 19 Cb 0.00 0.01 0.00 0.00 0.13 0.00 0.00 31.00 31.14 2dic h PRO 19 CO 0.00 0.99 0.20 0.78 -0.23 0.00 0.00 178.00 179.74 2dic h GLY 20 N 0.46 0.00 0.00 1.56 0.00 -1.18 0.20 103.07 104.11 2dic h GLY 20 Ca 0.05 0.00 -0.32 0.00 0.00 0.00 0.00 47.33 47.06 2dic h GLY 20 CO 0.07 0.00 -2.21 1.04 0.00 0.00 0.00 176.54 175.44 2dic n LEU 21 N -2.38 1.19 0.02 3.11 4.77 -1.13 -4.63 117.00 117.95 2dic n LEU 21 Ca -0.01 -0.05 -0.11 0.00 -0.03 0.00 0.00 56.01 55.81 2dic n LEU 21 Cb 0.23 -0.05 -0.08 0.00 -2.33 0.00 0.00 43.42 41.19 2dic n LEU 21 CO 0.10 0.60 0.41 0.11 -1.33 0.00 0.00 177.39 177.28 2dic h LYS 22 N 0.00 -0.13 -1.86 3.23 1.57 -0.61 -3.41 116.57 115.35 2dic h LYS 22 Ca -0.48 0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.30 2dic h LYS 22 Cb 1.94 0.03 -0.21 0.00 0.08 0.00 0.00 32.23 34.07 2dic h LYS 22 CO -0.02 0.38 0.28 -1.83 -0.57 0.00 0.00 179.45 177.69 2dic s GLU 23 N -3.21 0.84 0.25 3.15 -1.05 0.54 -4.54 118.70 114.67 2dic s GLU 23 Ca -0.13 0.48 0.03 0.00 -0.15 0.00 0.00 54.97 55.20 2dic s GLU 23 Cb -0.00 0.40 -0.01 0.00 -0.44 0.00 0.00 34.13 34.08 2dic s GLU 23 CO 0.51 -0.20 0.13 0.00 0.95 0.00 0.00 175.26 176.64 2dic n ALA 24 N 1.53 0.41 -2.35 -0.84 0.00 -1.20 -4.23 120.51 113.82 2dic n ALA 24 Ca -0.15 -1.33 -0.11 0.00 0.00 0.00 0.00 53.44 51.85 2dic n ALA 24 Cb 0.56 0.95 -0.09 0.00 0.00 0.00 0.00 19.45 20.87 2dic n ALA 24 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 2dic s PHE 25 N -2.66 1.03 -0.07 0.00 0.40 -1.26 -2.91 117.98 112.51 2dic s PHE 25 Ca 0.18 -1.27 -0.29 0.00 -0.60 0.00 0.00 56.93 54.94 2dic s PHE 25 Cb 0.01 -0.44 -0.02 0.00 0.51 0.00 0.00 43.02 43.08 2dic s PHE 25 CO 0.13 -0.69 0.98 0.95 0.70 0.00 0.00 175.22 177.28 2dic s THR 26 N -4.14 4.83 -1.49 0.64 -4.23 -0.09 -3.43 115.64 107.72 2dic s THR 26 Ca 0.36 2.02 -0.01 0.00 -1.18 0.00 0.00 61.69 62.88 2dic s THR 26 Cb 0.06 -4.30 0.00 0.00 1.34 0.00 0.00 72.50 69.60 2dic s THR 26 CO 0.11 0.07 0.15 0.59 -0.54 0.00 0.00 174.62 175.00 2dic n ASN 27 N 4.57 -5.34 -4.29 3.99 3.02 -0.78 -4.63 115.26 111.80 2dic n ASN 27 Ca 0.07 -0.08 -0.28 0.00 -0.03 0.00 0.00 54.58 54.26 2dic n ASN 27 Cb 0.50 -4.35 -0.15 0.00 -0.61 0.00 0.00 39.78 35.18 2dic n ASN 27 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 2dic s LYS 28 N -5.08 1.61 -0.33 3.52 1.02 -1.22 -5.01 119.74 114.24 2dic s LYS 28 Ca 0.07 -0.99 -0.29 0.00 0.02 0.00 0.00 55.97 54.79 2dic s LYS 28 Cb -0.03 -1.72 -0.01 0.00 -0.52 0.00 0.00 37.83 35.54 2dic s LYS 28 CO 0.09 0.45 1.69 -1.25 -0.92 0.00 0.00 175.35 175.40 2dic s PRO 29 N -1.12 3.46 -0.26 -1.68 0.04 -1.26 -4.44 135.00 129.75 2dic s PRO 29 Ca 0.09 1.36 -0.00 0.00 0.04 0.00 0.00 61.00 62.49 2dic s PRO 29 Cb -0.09 -4.13 0.04 0.00 0.04 0.00 0.00 34.50 30.36 2dic s PRO 29 CO 0.02 -1.70 -0.07 -0.80 0.04 0.00 0.00 177.00 174.48 2dic s ASN 30 N 5.32 4.40 0.42 6.66 0.01 -0.71 -4.99 114.94 126.05 2dic s ASN 30 Ca 0.75 -1.11 0.05 0.00 -0.71 0.00 0.00 52.86 51.83 2dic s ASN 30 Cb -0.21 -1.63 -0.06 0.00 0.41 0.00 0.00 41.25 39.76 2dic s ASN 30 CO 0.33 -0.17 0.02 0.68 -1.51 0.00 0.00 177.10 176.45 2dic s VAL 31 N 1.24 1.67 0.17 1.60 -7.23 -1.26 -1.45 120.40 115.13 2dic s VAL 31 Ca -0.04 -2.00 -0.23 0.00 -1.81 0.00 0.00 61.98 57.90 2dic s VAL 31 Cb -0.18 -2.77 0.07 0.00 0.56 0.00 0.00 36.38 34.06 2dic s VAL 31 CO -0.05 0.00 0.62 0.72 -0.31 0.00 0.00 175.10 176.09 2dic s PHE 32 N -2.83 -0.50 -0.03 2.82 -0.71 -1.23 -0.88 117.98 114.63 2dic s PHE 32 Ca 0.28 0.27 -0.16 0.00 -1.04 0.00 0.00 56.93 56.28 2dic s PHE 32 Cb 0.08 0.57 -0.05 0.00 -1.21 0.00 0.00 43.02 42.41 2dic s PHE 32 CO 0.14 -0.88 0.43 0.99 -1.34 0.00 0.00 175.22 174.57 2dic s THR 33 N -3.74 5.05 -0.22 -4.49 2.01 0.18 -3.82 115.64 110.60 2dic s THR 33 Ca 0.02 0.89 -0.02 0.00 0.31 0.00 0.00 61.69 62.89 2dic s THR 33 Cb -0.01 -3.75 0.07 0.00 0.01 0.00 0.00 72.50 68.81 2dic s THR 33 CO -0.11 0.51 0.03 -0.69 -0.69 0.00 0.00 174.62 173.67 2dic s VAL 34 N -0.63 0.82 -0.24 3.82 1.01 -0.87 -1.33 120.40 122.97 2dic s VAL 34 Ca 0.24 -0.86 -0.19 0.00 0.00 0.00 0.00 61.98 61.17 2dic s VAL 34 Cb -0.16 -1.32 -0.03 0.00 0.00 0.00 0.00 36.38 34.87 2dic s VAL 34 CO 0.13 -0.27 0.56 -0.69 0.00 0.00 0.00 175.10 174.83 2dic s VAL 35 N 1.71 5.05 -0.36 2.92 1.01 -0.34 -1.41 120.40 128.99 2dic s VAL 35 Ca -0.00 1.00 0.13 0.00 0.00 0.00 0.00 61.98 63.11 2dic s VAL 35 Cb -0.18 -3.87 0.45 0.00 0.00 0.00 0.00 36.38 32.78 2dic s VAL 35 CO -0.11 0.10 1.03 0.35 0.00 0.00 0.00 175.10 176.47 2dic n THR 36 N 4.95 1.56 -3.31 3.92 -2.24 -1.26 -2.19 114.28 115.72 2dic n THR 36 Ca -0.03 -3.76 -0.46 0.00 -2.27 0.00 0.00 64.05 57.53 2dic n THR 36 Cb 0.50 -0.05 -0.04 0.00 -2.10 0.00 0.00 70.33 68.64 2dic n THR 36 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 2dic s ARG 37 N -3.34 3.27 0.00 -0.78 1.81 -1.26 -4.13 118.95 114.52 2dic s ARG 37 Ca 0.35 -2.03 0.00 0.00 -1.72 0.00 0.00 55.73 52.33 2dic s ARG 37 Cb 0.43 -4.36 0.00 0.00 -0.45 0.00 0.00 34.95 30.56 2dic s ARG 37 CO -0.05 -1.32 0.00 0.41 -0.68 0.00 0.00 175.30 173.66 2dic n GLY 38 N 4.69 1.13 0.14 -3.53 0.00 -1.26 -5.01 105.19 101.35 2dic n GLY 38 Ca -0.01 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.88 2dic n GLY 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dic h ALA 39 N 0.00 0.23 0.00 4.61 0.00 -1.81 -3.46 119.26 118.84 2dic h ALA 39 Ca 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.58 2dic h ALA 39 Cb 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.74 2dic h ALA 39 CO 0.00 0.12 0.00 0.41 0.00 0.00 0.00 179.25 179.78 2dic n GLY 40 N 0.19 -0.23 3.99 0.00 0.00 -1.26 0.16 105.19 108.04 2dic n GLY 40 Ca -0.06 -0.06 -0.18 0.00 0.00 0.00 0.00 46.02 45.72 2dic n GLY 40 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2dic s ILE 41 N 0.00 3.53 1.25 -0.61 1.01 -1.26 -5.04 121.20 120.08 2dic s ILE 41 Ca 0.00 -1.02 -0.16 0.00 0.00 0.00 0.00 60.65 59.47 2dic s ILE 41 Cb 0.00 -3.20 0.31 0.00 0.01 0.00 0.00 42.46 39.58 2dic s ILE 41 CO 0.00 -0.08 1.00 -0.83 0.00 0.00 0.00 174.94 175.03 2dic s GLY 42 N -4.25 1.50 0.00 6.18 0.00 -1.26 -4.30 107.32 105.19 2dic s GLY 42 Ca 0.50 -0.40 0.00 0.00 0.00 0.00 0.00 44.72 44.82 2dic s GLY 42 CO 0.32 0.42 0.00 0.61 0.00 0.00 0.00 173.10 174.45 2dic n GLY 43 N 0.86 0.69 3.57 0.20 0.00 -1.26 -3.43 105.19 105.83 2dic n GLY 43 Ca 0.06 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.65 2dic n GLY 43 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2dic s LEU 44 N 0.00 3.88 -0.43 0.99 2.96 -1.25 0.28 118.68 125.10 2dic s LEU 44 Ca 0.00 0.20 0.01 0.00 -0.22 0.00 0.00 54.13 54.12 2dic s LEU 44 Cb 0.00 -3.28 0.12 0.00 0.50 0.00 0.00 46.19 43.52 2dic s LEU 44 CO 0.00 -1.14 0.19 -0.83 -1.32 0.00 0.00 176.35 173.25 2dic s GLY 45 N 2.38 2.13 -0.38 7.98 0.00 0.58 -4.97 107.32 115.03 2dic s GLY 45 Ca 0.40 -2.78 -0.13 0.00 0.00 0.00 0.00 44.72 42.21 2dic s GLY 45 CO 0.28 1.00 0.25 -0.42 0.00 0.00 0.00 173.10 174.21 2dic s ILE 46 N 0.61 5.01 0.34 0.90 1.01 -1.26 -2.19 121.20 125.62 2dic s ILE 46 Ca 0.12 -0.65 0.06 0.00 0.00 0.00 0.00 60.65 60.17 2dic s ILE 46 Cb -0.22 -3.75 -0.07 0.00 0.01 0.00 0.00 42.46 38.44 2dic s ILE 46 CO -0.05 -0.23 0.01 0.42 0.00 0.00 0.00 174.94 175.10 2dic s THR 47 N 1.64 1.59 -0.03 2.92 -4.23 0.53 -4.98 115.64 113.08 2dic s THR 47 Ca 0.04 -2.03 0.02 0.00 -1.18 0.00 0.00 61.69 58.54 2dic s THR 47 Cb -0.19 -2.79 0.00 0.00 1.34 0.00 0.00 72.50 70.87 2dic s THR 47 CO 0.09 -0.07 -0.09 -0.69 -0.54 0.00 0.00 174.62 173.32 2dic s VAL 48 N -3.02 0.83 -0.01 2.29 1.01 -1.26 -0.85 120.40 119.38 2dic s VAL 48 Ca 0.35 -0.38 0.06 0.00 0.00 0.00 0.00 61.98 62.00 2dic s VAL 48 Cb 0.08 -0.74 -0.01 0.00 0.00 0.00 0.00 36.38 35.71 2dic s VAL 48 CO 0.16 0.26 -0.18 -1.61 0.00 0.00 0.00 175.10 173.73 2dic s GLU 49 N 0.24 1.48 0.00 2.72 2.02 -1.08 -4.69 118.70 119.40 2dic s GLU 49 Ca -0.04 -0.65 0.00 0.00 0.02 0.00 0.00 54.97 54.30 2dic s GLU 49 Cb -0.09 -1.42 0.00 0.00 0.10 0.00 0.00 34.13 32.71 2dic s GLU 49 CO 0.01 0.38 0.00 0.41 0.02 0.00 0.00 175.26 176.08 2dic n GLY 50 N 2.65 0.96 0.00 -1.39 0.00 -1.26 -0.79 105.19 105.36 2dic n GLY 50 Ca -0.15 -0.68 0.08 0.00 0.00 0.00 0.00 46.02 45.27 2dic n GLY 50 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2dic n PRO 51 N 0.00 0.39 -3.49 1.61 -0.04 -1.26 -4.74 135.00 127.47 2dic n PRO 51 Ca 0.00 0.05 -0.16 0.00 -0.04 0.00 0.00 63.50 63.35 2dic n PRO 51 Cb 0.00 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 31.91 2dic n PRO 51 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 2dic s SER 52 N -2.21 -0.64 -0.01 3.54 1.04 -1.26 -4.94 113.70 109.23 2dic s SER 52 Ca 0.20 0.53 -0.30 0.00 0.48 0.00 0.00 55.95 56.86 2dic s SER 52 Cb 0.11 0.56 -0.04 0.00 0.10 0.00 0.00 66.02 66.74 2dic s SER 52 CO 0.20 -0.71 1.24 -1.61 0.98 0.00 0.00 173.24 173.35 2dic s GLU 53 N -1.87 4.36 -0.08 4.02 2.02 -1.26 -4.75 118.70 121.14 2dic s GLU 53 Ca -0.08 1.76 -0.06 0.00 0.02 0.00 0.00 54.97 56.61 2dic s GLU 53 Cb -0.00 -3.50 -0.04 0.00 0.10 0.00 0.00 34.13 30.68 2dic s GLU 53 CO 0.04 -0.42 0.17 -1.12 0.02 0.00 0.00 175.26 173.94 2dic s SER 54 N 1.45 6.40 -0.83 -0.19 0.01 -1.26 -4.29 113.70 114.99 2dic s SER 54 Ca 0.58 0.45 -0.26 0.00 1.31 0.00 0.00 55.95 58.04 2dic s SER 54 Cb -0.27 -2.06 0.03 0.00 0.21 0.00 0.00 66.02 63.93 2dic s SER 54 CO 0.25 0.36 1.42 -0.54 0.41 0.00 0.00 173.24 175.14 2dic s LYS 55 N -1.33 3.23 0.17 12.44 1.02 -0.38 -4.76 119.74 130.13 2dic s LYS 55 Ca 0.19 -0.44 -0.12 0.00 0.02 0.00 0.00 55.97 55.62 2dic s LYS 55 Cb -0.12 -4.62 -0.07 0.00 -0.52 0.00 0.00 37.83 32.50 2dic s LYS 55 CO 0.09 -2.29 0.54 0.42 -0.92 0.00 0.00 175.35 173.19 2dic s ILE 56 N 6.03 4.90 -0.23 2.17 1.01 -1.26 -2.21 121.20 131.60 2dic s ILE 56 Ca 0.43 0.69 -0.03 0.00 0.00 0.00 0.00 60.65 61.73 2dic s ILE 56 Cb -0.06 -3.69 0.12 0.00 0.01 0.00 0.00 42.46 38.85 2dic s ILE 56 CO 0.07 0.14 0.37 0.20 0.00 0.00 0.00 174.94 175.72 2dic s ASN 57 N -1.93 0.24 0.41 3.58 0.01 0.89 -4.97 114.94 113.18 2dic s ASN 57 Ca 0.41 0.31 -0.24 0.00 -0.71 0.00 0.00 52.86 52.63 2dic s ASN 57 Cb -0.14 1.10 -0.09 0.00 0.41 0.00 0.00 41.25 42.53 2dic s ASN 57 CO 0.20 -0.29 1.06 0.00 -1.51 0.00 0.00 177.10 176.55 2dic s ARG 59 N -2.59 0.82 -0.16 0.00 6.06 0.10 -4.96 118.95 118.22 2dic s ARG 59 Ca 0.59 -0.98 -0.04 0.00 -2.50 0.00 0.00 55.73 52.80 2dic s ARG 59 Cb -0.22 -0.78 -0.03 0.00 0.06 0.00 0.00 34.95 33.98 2dic s ARG 59 CO 0.27 0.17 -0.02 -0.51 -2.50 0.00 0.00 175.30 172.71 2dic s ASP 60 N -1.83 4.91 -0.18 -2.12 1.01 -1.26 -2.83 116.67 114.37 2dic s ASP 60 Ca -0.01 -0.10 -0.03 0.00 0.71 0.00 0.00 52.55 53.11 2dic s ASP 60 Cb -0.09 -1.81 -0.02 0.00 1.01 0.00 0.00 42.92 42.01 2dic s ASP 60 CO 0.02 0.17 -0.05 0.20 0.21 0.00 0.00 175.17 175.72 2dic s ASN 61 N 0.37 4.45 -0.15 0.27 0.01 -1.24 -4.98 114.94 113.68 2dic s ASN 61 Ca -0.03 -0.28 0.00 0.00 -0.71 0.00 0.00 52.86 51.84 2dic s ASN 61 Cb -0.14 -1.74 0.13 0.00 0.41 0.00 0.00 41.25 39.92 2dic s ASN 61 CO 0.03 0.08 1.72 1.17 -1.51 0.00 0.00 177.10 178.58 2dic n LYS 62 N 4.13 1.38 -0.01 -0.60 3.00 -1.26 -3.85 118.16 120.95 2dic n LYS 62 Ca -0.18 -0.80 -0.03 0.00 -0.00 0.00 0.00 58.31 57.30 2dic n LYS 62 Cb 0.52 -1.31 -0.01 0.00 0.00 0.00 0.00 35.03 34.22 2dic n LYS 62 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 2dic n ASP 63 N 0.59 0.24 0.00 3.14 2.03 -1.26 -5.05 116.55 116.24 2dic n ASP 63 Ca 0.16 0.04 0.00 0.00 0.52 0.00 0.00 54.79 55.51 2dic n ASP 63 Cb 0.64 -0.10 0.00 0.00 -0.72 0.00 0.00 41.12 40.94 2dic n ASP 63 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2dic n GLY 64 N 2.85 0.00 3.94 0.27 0.00 -1.25 -5.17 105.19 105.83 2dic n GLY 64 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.97 2dic n GLY 64 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2dic s SER 65 N 0.00 0.01 0.09 1.61 1.04 -1.26 -4.71 113.70 110.47 2dic s SER 65 Ca 0.00 -0.42 0.08 0.00 0.48 0.00 0.00 55.95 56.09 2dic s SER 65 Cb 0.00 0.31 -0.03 0.00 0.10 0.00 0.00 66.02 66.39 2dic s SER 65 CO 0.00 -0.61 -0.21 0.00 0.98 0.00 0.00 173.24 173.40 2dic s SER 67 N -1.76 2.47 -0.14 0.00 0.01 -1.13 -2.06 113.70 111.09 2dic s SER 67 Ca 0.06 -0.40 -0.01 0.00 1.31 0.00 0.00 55.95 56.91 2dic s SER 67 Cb -0.10 -0.60 0.04 0.00 0.21 0.00 0.00 66.02 65.57 2dic s SER 67 CO 0.04 0.20 -0.05 0.00 0.41 0.00 0.00 173.24 173.84 2dic s ALA 68 N -0.12 1.33 -0.01 1.44 0.00 -1.25 0.01 121.76 123.16 2dic s ALA 68 Ca -0.01 -0.66 -0.00 0.00 0.00 0.00 0.00 51.96 51.28 2dic s ALA 68 Cb -0.11 -1.02 -0.04 0.00 0.00 0.00 0.00 23.12 21.95 2dic s ALA 68 CO 0.02 -0.65 0.05 -1.83 0.00 0.00 0.00 175.76 173.35 2dic s GLU 69 N 1.70 2.99 0.02 0.00 -1.05 -0.83 -3.52 118.70 118.01 2dic s GLU 69 Ca 0.02 -0.50 -0.11 0.00 -0.15 0.00 0.00 54.97 54.23 2dic s GLU 69 Cb -0.14 -2.81 0.01 0.00 -0.44 0.00 0.00 34.13 30.75 2dic s GLU 69 CO -0.08 0.65 0.22 1.52 0.95 0.00 0.00 175.26 178.52 2dic s TYR 70 N -1.13 -0.02 -0.18 4.83 -0.85 -0.53 -0.07 117.35 119.39 2dic s TYR 70 Ca 0.21 -0.10 -0.05 0.00 -0.52 0.00 0.00 57.07 56.61 2dic s TYR 70 Cb -0.12 0.01 0.07 0.00 0.38 0.00 0.00 41.96 42.30 2dic s TYR 70 CO 0.11 -0.40 0.14 0.42 -1.52 0.00 0.00 175.55 174.30 2dic s ILE 71 N -2.05 -0.17 1.00 -3.49 1.01 -0.94 -1.74 121.20 114.83 2dic s ILE 71 Ca -0.09 -0.16 -0.12 0.00 0.00 0.00 0.00 60.65 60.28 2dic s ILE 71 Cb -0.03 -0.62 0.19 0.00 0.01 0.00 0.00 42.46 42.01 2dic s ILE 71 CO -0.01 -0.26 1.09 -2.16 0.00 0.00 0.00 174.94 173.60 2dic s PRO 72 N 2.21 0.38 0.00 2.79 0.04 -1.26 -1.24 135.00 137.91 2dic s PRO 72 Ca 0.04 0.51 0.00 0.00 0.04 0.00 0.00 61.00 61.59 2dic s PRO 72 Cb -0.16 -1.73 0.00 0.00 0.04 0.00 0.00 34.50 32.65 2dic s PRO 72 CO -0.11 -2.77 0.00 1.19 0.04 0.00 0.00 177.00 175.36 2dic n PHE 73 N -4.20 0.00 -3.85 0.56 3.01 -1.26 -1.86 117.46 109.86 2dic n PHE 73 Ca 0.05 0.00 -0.12 0.00 1.01 0.00 0.00 57.45 58.39 2dic n PHE 73 Cb 0.57 0.00 -0.11 0.00 -0.01 0.00 0.00 39.48 39.93 2dic n PHE 73 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2dic s ALA 74 N -1.39 -0.32 0.36 4.37 0.00 -1.26 -4.83 121.76 118.68 2dic s ALA 74 Ca 0.00 0.14 -0.27 0.00 0.00 0.00 0.00 51.96 51.82 2dic s ALA 74 Cb 0.00 -0.08 -0.09 0.00 0.00 0.00 0.00 23.12 22.95 2dic s ALA 74 CO 0.00 -0.13 1.21 -1.25 0.00 0.00 0.00 175.76 175.59 2dic s PRO 75 N -0.59 4.26 0.00 0.00 0.04 -1.26 -4.80 135.00 132.65 2dic s PRO 75 Ca -0.07 1.97 0.00 0.00 0.04 0.00 0.00 61.00 62.95 2dic s PRO 75 Cb -0.04 -2.91 0.00 0.00 0.04 0.00 0.00 34.50 31.59 2dic s PRO 75 CO 0.01 -0.19 0.00 0.41 0.04 0.00 0.00 177.00 177.27 2dic n GLY 76 N 0.80 -1.65 3.69 0.56 0.00 -0.47 -4.93 105.19 103.19 2dic n GLY 76 Ca 0.02 -1.46 -0.41 0.00 0.00 0.00 0.00 46.02 44.17 2dic n GLY 76 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 2dic s ASP 77 N -1.04 6.96 0.23 1.61 -4.77 -1.26 -1.72 116.67 116.68 2dic s ASP 77 Ca 0.00 1.17 0.10 0.00 -3.30 0.00 0.00 52.55 50.52 2dic s ASP 77 Cb 0.00 -2.44 -0.04 0.00 -1.09 0.00 0.00 42.92 39.35 2dic s ASP 77 CO 0.00 -0.28 -0.09 -0.31 0.70 0.00 0.00 175.17 175.19 2dic s TYR 78 N 1.57 2.57 -0.30 2.11 1.51 -1.15 -4.56 117.35 119.09 2dic s TYR 78 Ca 0.38 -0.25 0.03 0.00 -1.01 0.00 0.00 57.07 56.21 2dic s TYR 78 Cb -0.17 -1.18 0.08 0.00 -0.11 0.00 0.00 41.96 40.58 2dic s TYR 78 CO 0.15 0.59 0.00 -0.51 -1.11 0.00 0.00 175.55 174.68 2dic s ASP 79 N -3.27 4.45 -0.66 2.29 1.01 0.03 -2.51 116.67 118.01 2dic s ASP 79 Ca 0.28 -1.76 -0.27 0.00 0.71 0.00 0.00 52.55 51.52 2dic s ASP 79 Cb -0.07 -1.44 0.00 0.00 1.01 0.00 0.00 42.92 42.42 2dic s ASP 79 CO 0.17 -0.32 1.58 -0.69 0.21 0.00 0.00 175.17 176.12 2dic s VAL 80 N 1.12 3.54 -0.22 -1.27 1.01 -1.09 -2.62 120.40 120.86 2dic s VAL 80 Ca 0.03 0.32 -0.26 0.00 0.00 0.00 0.00 61.98 62.07 2dic s VAL 80 Cb -0.19 -4.39 -0.00 0.00 0.00 0.00 0.00 36.38 31.80 2dic s VAL 80 CO -0.09 -1.34 0.90 0.20 0.00 0.00 0.00 175.10 174.78 2dic s ASN 81 N 6.00 6.95 -0.11 3.32 0.01 -0.03 -2.27 114.94 128.81 2dic s ASN 81 Ca 0.52 1.19 -0.00 0.00 -0.71 0.00 0.00 52.86 53.86 2dic s ASN 81 Cb -0.11 -2.48 0.02 0.00 0.41 0.00 0.00 41.25 39.10 2dic s ASN 81 CO 0.18 -0.55 -0.08 -0.63 -1.51 0.00 0.00 177.10 174.52 2dic s ILE 82 N 2.82 1.06 -0.02 0.60 1.01 -1.26 -0.35 121.20 125.06 2dic s ILE 82 Ca 0.39 -0.32 0.04 0.00 0.00 0.00 0.00 60.65 60.76 2dic s ILE 82 Cb -0.15 -1.06 -0.00 0.00 0.01 0.00 0.00 42.46 41.25 2dic s ILE 82 CO 0.08 0.37 -0.13 0.42 0.00 0.00 0.00 174.94 175.68 2dic s THR 83 N 1.59 1.08 -0.23 2.92 -4.23 -0.93 -2.47 115.64 113.36 2dic s THR 83 Ca 0.03 -0.55 -0.04 0.00 -1.18 0.00 0.00 61.69 59.96 2dic s THR 83 Cb -0.13 -0.92 -0.00 0.00 1.34 0.00 0.00 72.50 72.79 2dic s THR 83 CO -0.07 0.31 -0.04 -0.47 -0.54 0.00 0.00 174.62 173.82 2dic s TYR 84 N -0.05 2.98 0.00 3.99 5.04 -0.25 -0.31 117.35 128.75 2dic s TYR 84 Ca 0.00 -1.00 0.00 0.00 -2.44 0.00 0.00 57.07 53.63 2dic s TYR 84 Cb -0.08 -2.11 0.00 0.00 0.35 0.00 0.00 41.96 40.12 2dic s TYR 84 CO 0.01 -0.57 0.00 0.41 -1.34 0.00 0.00 175.55 174.06 2dic n GLY 85 N 4.79 1.26 0.39 8.97 0.00 0.14 -2.65 105.19 118.10 2dic n GLY 85 Ca -0.18 -0.01 -0.01 0.00 0.00 0.00 0.00 46.02 45.82 2dic n GLY 85 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2dic n GLY 86 N 0.00 0.36 3.18 -0.02 0.00 -1.26 -4.77 105.19 102.68 2dic n GLY 86 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.91 2dic n GLY 86 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2dic s ALA 87 N 0.00 0.93 -0.16 4.61 0.00 -1.08 -5.15 121.76 120.91 2dic s ALA 87 Ca 0.00 -1.53 -0.15 0.00 0.00 0.00 0.00 51.96 50.28 2dic s ALA 87 Cb 0.00 1.07 -0.04 0.00 0.00 0.00 0.00 23.12 24.15 2dic s ALA 87 CO 0.00 -0.54 0.34 -1.01 0.00 0.00 0.00 175.76 174.55 2dic s HIS 88 N -4.09 3.45 0.58 0.00 0.09 -1.26 -1.09 115.29 112.97 2dic s HIS 88 Ca 0.30 0.64 -0.18 0.00 -0.00 0.00 0.00 55.06 55.81 2dic s HIS 88 Cb 0.07 -2.41 -0.04 0.00 -0.00 0.00 0.00 32.58 30.20 2dic s HIS 88 CO 0.06 0.18 1.13 0.96 -0.00 0.00 0.00 174.74 177.06 2dic s ILE 89 N 0.66 3.17 -0.73 0.60 -4.36 -1.03 -4.92 121.20 114.58 2dic s ILE 89 Ca 0.18 0.67 -0.26 0.00 -0.26 0.00 0.00 60.65 60.99 2dic s ILE 89 Cb -0.14 -3.24 -0.03 0.00 1.25 0.00 0.00 42.46 40.31 2dic s ILE 89 CO 0.06 -0.21 1.90 -2.16 0.24 0.00 0.00 174.94 174.77 2dic s PRO 90 N -3.50 2.59 0.00 0.37 0.04 -1.26 -2.65 135.00 130.59 2dic s PRO 90 Ca 0.71 0.24 0.00 0.00 0.04 0.00 0.00 61.00 61.99 2dic s PRO 90 Cb -0.23 -4.67 0.00 0.00 0.04 0.00 0.00 34.50 29.64 2dic s PRO 90 CO 0.31 -3.01 0.00 0.41 0.04 0.00 0.00 177.00 174.75 2dic n GLY 91 N 6.18 0.48 3.74 0.56 0.00 -1.26 -5.00 105.19 109.89 2dic n GLY 91 Ca 0.29 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 46.03 2dic n GLY 91 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2dic s SER 92 N 0.00 5.26 0.43 1.61 0.15 -1.08 -3.57 113.70 116.50 2dic s SER 92 Ca 0.00 -0.17 -0.24 0.00 0.70 0.00 0.00 55.95 56.24 2dic s SER 92 Cb 0.00 -1.31 -0.08 0.00 -1.71 0.00 0.00 66.02 62.92 2dic s SER 92 CO 0.00 0.12 1.18 -2.16 1.20 0.00 0.00 173.24 173.57 2dic s PRO 93 N -2.75 3.91 -0.38 5.44 0.04 -1.26 -4.89 135.00 135.11 2dic s PRO 93 Ca 0.29 1.83 -0.20 0.00 0.04 0.00 0.00 61.00 62.96 2dic s PRO 93 Cb -0.11 -2.55 0.01 0.00 0.04 0.00 0.00 34.50 31.89 2dic s PRO 93 CO 0.21 -0.44 0.59 -0.06 0.04 0.00 0.00 177.00 177.34 2dic s PHE 94 N -1.47 3.13 0.12 0.56 0.40 -0.96 -4.74 117.98 115.01 2dic s PHE 94 Ca 0.60 0.13 -0.31 0.00 -0.60 0.00 0.00 56.93 56.75 2dic s PHE 94 Cb -0.30 -3.13 -0.10 0.00 0.51 0.00 0.00 43.02 40.00 2dic s PHE 94 CO 0.37 -0.69 1.69 0.50 0.70 0.00 0.00 175.22 177.80 2dic s ARG 95 N 2.62 4.18 -0.22 0.44 6.06 -1.26 -2.67 118.95 128.10 2dic s ARG 95 Ca 0.21 2.44 -0.02 0.00 -2.50 0.00 0.00 55.73 55.86 2dic s ARG 95 Cb -0.15 -3.46 0.07 0.00 0.06 0.00 0.00 34.95 31.47 2dic s ARG 95 CO 0.16 -0.74 0.03 0.08 -2.50 0.00 0.00 175.30 172.33 2dic s VAL 96 N 2.25 0.71 -0.50 7.11 1.01 -1.04 -4.80 120.40 125.13 2dic s VAL 96 Ca 0.75 -0.79 -0.27 0.00 0.00 0.00 0.00 61.98 61.67 2dic s VAL 96 Cb -0.43 -1.24 -0.02 0.00 0.00 0.00 0.00 36.38 34.69 2dic s VAL 96 CO 0.33 -0.28 1.80 -2.16 0.00 0.00 0.00 175.10 174.79 2dic s PRO 97 N 1.76 2.94 -0.35 2.72 0.04 -1.26 -2.95 135.00 137.90 2dic s PRO 97 Ca 0.00 0.90 -0.21 0.00 0.04 0.00 0.00 61.00 61.73 2dic s PRO 97 Cb -0.17 -4.29 0.00 0.00 0.04 0.00 0.00 34.50 30.08 2dic s PRO 97 CO -0.11 -2.34 0.66 0.08 0.04 0.00 0.00 177.00 175.33 2dic s VAL 98 N 8.02 4.87 0.45 -0.36 1.01 -0.70 -3.25 120.40 130.44 2dic s VAL 98 Ca 0.71 0.66 0.03 0.00 0.00 0.00 0.00 61.98 63.38 2dic s VAL 98 Cb -0.16 -4.09 0.01 0.00 0.00 0.00 0.00 36.38 32.14 2dic s VAL 98 CO 0.26 -0.32 0.65 -0.54 0.00 0.00 0.00 175.10 175.15 2dic s LYS 99 N 2.76 2.89 -0.21 2.72 1.02 -1.14 -1.36 119.74 126.42 2dic s LYS 99 Ca 0.26 -0.78 -0.10 0.00 0.02 0.00 0.00 55.97 55.37 2dic s LYS 99 Cb -0.14 -2.62 -0.05 0.00 -0.52 0.00 0.00 37.83 34.50 2dic s LYS 99 CO 0.15 -0.33 0.13 0.16 -0.92 0.00 0.00 175.35 174.54 2dic s ASP 100 N -4.29 6.06 0.12 2.83 1.47 -1.26 -0.92 116.67 120.69 2dic s ASP 100 Ca 0.51 0.16 -0.30 0.00 1.18 0.00 0.00 52.55 54.10 2dic s ASP 100 Cb -0.10 -2.07 -0.08 0.00 -0.34 0.00 0.00 42.92 40.33 2dic s ASP 100 CO 0.36 0.14 1.58 0.58 0.68 0.00 0.00 175.17 178.51 2dic h VAL 101 N 4.83 0.12 -3.28 2.11 2.07 -1.97 -3.42 116.25 116.72 2dic h VAL 101 Ca -0.39 0.00 -0.32 0.00 0.82 0.00 0.00 66.70 66.81 2dic h VAL 101 Cb 1.16 0.12 -0.36 0.00 -1.52 0.00 0.00 31.29 30.69 2dic h VAL 101 CO 0.71 0.00 -0.69 0.68 0.02 0.00 0.00 177.57 178.30 2dic s VAL 102 N -5.87 -0.14 -0.00 2.57 -7.23 -1.26 -5.13 120.40 103.34 2dic s VAL 102 Ca -0.16 0.33 -0.30 0.00 -1.81 0.00 0.00 61.98 60.04 2dic s VAL 102 Cb 0.08 -0.19 -0.04 0.00 0.56 0.00 0.00 36.38 36.79 2dic s VAL 102 CO 0.63 0.14 1.13 1.51 -0.31 0.00 0.00 175.10 178.20 2dic s ASP 103 N 1.86 7.15 0.50 4.85 -4.77 -1.26 -5.01 116.67 119.99 2dic s ASP 103 Ca -0.00 1.83 -0.21 0.00 -3.30 0.00 0.00 52.55 50.86 2dic s ASP 103 Cb -0.12 -2.57 -0.07 0.00 -1.09 0.00 0.00 42.92 39.07 2dic s ASP 103 CO -0.04 -0.45 1.15 -2.16 0.70 0.00 0.00 175.17 174.37 2dic s PRO 104 N 1.47 3.58 0.00 2.11 0.04 -1.26 -5.25 135.00 135.70 2dic s PRO 104 Ca 0.55 1.70 0.22 0.00 0.04 0.00 0.00 61.00 63.52 2dic s PRO 104 Cb -0.25 -2.23 0.18 0.00 0.04 0.00 0.00 34.50 32.24 2dic s PRO 104 CO 0.26 -0.68 1.21 0.45 0.04 0.00 0.00 177.00 178.27