#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df1 s LEU 10 N 0.00 4.06 0.19 -1.84 1.43 -1.25 -3.95 118.68 117.32 3df1 s LEU 10 Ca 0.00 -1.14 -0.31 0.00 -1.03 0.00 0.00 54.13 51.65 3df1 s LEU 10 Cb 0.00 -2.48 -0.10 0.00 0.03 0.00 0.00 46.19 43.64 3df1 s LEU 10 CO 0.00 -1.48 1.52 -1.10 0.23 0.00 0.00 176.35 175.52 3df1 s GLN 11 N 4.37 4.23 -0.45 1.70 1.11 0.26 -4.79 119.66 126.09 3df1 s GLN 11 Ca 0.31 2.34 -0.05 0.00 0.01 0.00 0.00 55.36 57.97 3df1 s GLN 11 Cb -0.09 -3.14 0.12 0.00 -1.01 0.00 0.00 33.01 28.88 3df1 s GLN 11 CO 0.04 -0.54 0.28 -1.21 0.01 0.00 0.00 175.29 173.87 3df1 s GLU 12 N 0.61 2.24 -0.20 2.91 2.02 -1.26 -2.43 118.70 122.58 3df1 s GLU 12 Ca 0.66 -1.86 -0.06 0.00 0.02 0.00 0.00 54.97 53.73 3df1 s GLU 12 Cb -0.43 -3.73 -0.03 0.00 0.10 0.00 0.00 34.13 30.04 3df1 s GLU 12 CO 0.35 -1.13 0.03 0.21 0.02 0.00 0.00 175.26 174.75 3df1 s LYS 13 N 1.12 3.74 -0.54 1.61 2.47 -0.75 -5.02 119.74 122.38 3df1 s LYS 13 Ca 0.08 -0.45 -0.21 0.00 -1.56 0.00 0.00 55.97 53.82 3df1 s LYS 13 Cb -0.24 -3.17 0.06 0.00 -1.46 0.00 0.00 37.83 33.02 3df1 s LYS 13 CO -0.03 0.06 0.79 -1.17 0.16 0.00 0.00 175.35 175.16 3df1 s LEU 14 N 0.91 4.58 0.02 5.43 1.98 -1.26 -1.64 118.68 128.70 3df1 s LEU 14 Ca 0.02 -0.73 -0.11 0.00 -2.89 0.00 0.00 54.13 50.43 3df1 s LEU 14 Cb -0.14 -2.59 -0.06 0.00 0.66 0.00 0.00 46.19 44.07 3df1 s LEU 14 CO 0.02 -1.09 1.17 0.40 -1.89 0.00 0.00 176.35 174.96 3df1 h ILE 15 N 5.94 0.00 -1.69 6.68 2.04 -1.71 -3.49 117.51 125.29 3df1 h ILE 15 Ca -0.27 0.00 0.25 0.00 1.00 0.00 0.00 64.86 65.84 3df1 h ILE 15 Cb 1.08 0.00 -0.14 0.00 -0.74 0.00 0.00 36.82 37.02 3df1 h ILE 15 CO 1.04 0.00 0.73 0.00 0.00 0.00 0.00 178.15 179.93 3df1 s ALA 16 N -3.98 -2.05 0.05 1.87 0.00 -1.01 -5.01 121.76 111.63 3df1 s ALA 16 Ca -0.06 0.98 0.06 0.00 0.00 0.00 0.00 51.96 52.95 3df1 s ALA 16 Cb 0.01 0.23 -0.03 0.00 0.00 0.00 0.00 23.12 23.34 3df1 s ALA 16 CO 0.18 -0.84 -0.18 0.54 0.00 0.00 0.00 175.76 175.46 3df1 s VAL 17 N -2.63 1.46 0.23 0.00 0.11 -1.26 -1.17 120.40 117.13 3df1 s VAL 17 Ca 0.11 -1.18 0.12 0.00 -2.93 0.00 0.00 61.98 58.09 3df1 s VAL 17 Cb 0.01 -1.30 -0.05 0.00 -1.53 0.00 0.00 36.38 33.52 3df1 s VAL 17 CO -0.04 0.08 -0.22 0.20 -3.33 0.00 0.00 175.10 171.80 3df1 s ASN 18 N -1.28 3.54 0.00 3.54 0.02 0.89 -4.99 114.94 116.66 3df1 s ASN 18 Ca 0.05 -0.92 0.00 0.00 -1.02 0.00 0.00 52.86 50.97 3df1 s ASN 18 Cb -0.09 -0.30 0.00 0.00 0.02 0.00 0.00 41.25 40.88 3df1 s ASN 18 CO 0.02 0.09 0.21 -1.14 0.02 0.00 0.00 177.10 176.30 3df1 n ARG 19 N -0.11 0.00 -0.73 -0.60 3.00 -1.26 -2.01 116.66 114.94 3df1 n ARG 19 Ca -0.09 0.44 0.03 0.00 -0.00 0.00 0.00 57.85 58.22 3df1 n ARG 19 Cb 0.58 -1.05 -0.01 0.00 0.00 0.00 0.00 32.46 31.97 3df1 n ARG 19 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 3df1 n VAL 20 N -1.81 -1.11 -3.44 5.15 0.31 -1.26 -2.51 118.33 113.66 3df1 n VAL 20 Ca 0.00 0.63 -0.12 0.00 -0.01 0.00 0.00 64.34 64.84 3df1 n VAL 20 Cb 0.00 -1.02 -0.02 0.00 -0.91 0.00 0.00 33.84 31.89 3df1 n VAL 20 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 3df1 s SER 21 N -4.58 -0.55 -0.12 4.52 1.04 -1.26 -2.46 113.70 110.29 3df1 s SER 21 Ca 0.00 0.05 -0.03 0.00 0.48 0.00 0.00 55.95 56.45 3df1 s SER 21 Cb 0.00 0.57 0.05 0.00 0.10 0.00 0.00 66.02 66.74 3df1 s SER 21 CO 0.00 -0.90 0.06 -0.75 0.98 0.00 0.00 173.24 172.63 3df1 s LYS 22 N -3.49 0.15 0.06 4.02 2.20 -0.27 -4.93 119.74 117.48 3df1 s LYS 22 Ca 0.01 0.05 -0.22 0.00 -0.36 0.00 0.00 55.97 55.45 3df1 s LYS 22 Cb -0.01 -1.32 -0.06 0.00 -1.51 0.00 0.00 37.83 34.93 3df1 s LYS 22 CO -0.11 -0.51 0.66 -0.08 -0.36 0.00 0.00 175.35 174.95 3df1 s THR 23 N 2.09 4.72 0.33 3.43 -1.32 -1.26 0.69 115.64 124.33 3df1 s THR 23 Ca 0.03 1.40 0.05 0.00 -1.21 0.00 0.00 61.69 61.96 3df1 s THR 23 Cb -0.14 -4.00 -0.03 0.00 -1.51 0.00 0.00 72.50 66.82 3df1 s THR 23 CO -0.06 0.47 0.22 0.68 -2.21 0.00 0.00 174.62 173.71 3df1 s VAL 24 N -0.60 0.16 0.23 5.08 -7.23 0.54 -4.93 120.40 113.66 3df1 s VAL 24 Ca 0.33 -2.00 -0.15 0.00 -1.81 0.00 0.00 61.98 58.35 3df1 s VAL 24 Cb -0.20 -2.46 0.28 0.00 0.56 0.00 0.00 36.38 34.55 3df1 s VAL 24 CO 0.21 0.00 1.58 0.07 -0.31 0.00 0.00 175.10 176.64 3df1 h LYS 25 N 2.11 -0.04 -0.08 4.82 2.10 -2.02 0.72 116.57 124.18 3df1 h LYS 25 Ca -0.29 0.00 -0.03 0.00 -2.00 0.00 0.00 60.65 58.33 3df1 h LYS 25 Cb 1.24 0.01 -0.01 0.00 -0.90 0.00 0.00 32.23 32.58 3df1 h LYS 25 CO 0.44 -0.03 -0.09 0.78 -2.00 0.00 0.00 179.45 178.55 3df1 h GLY 26 N -0.04 0.13 0.00 0.07 0.00 -2.01 -3.48 103.07 97.74 3df1 h GLY 26 Ca 0.35 -0.07 0.00 0.00 0.00 0.00 0.00 47.33 47.61 3df1 h GLY 26 CO -0.85 0.07 0.00 0.61 0.00 0.00 0.00 176.54 176.36 3df1 n GLY 27 N -1.10 0.39 3.81 4.60 0.00 0.25 -5.11 105.19 108.03 3df1 n GLY 27 Ca -0.02 -1.50 -0.34 0.00 0.00 0.00 0.00 46.02 44.16 3df1 n GLY 27 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3df1 s ARG 28 N -2.00 4.30 -0.26 1.61 3.00 -1.26 0.20 118.95 124.54 3df1 s ARG 28 Ca 0.00 1.08 0.02 0.00 -1.00 0.00 0.00 55.73 55.83 3df1 s ARG 28 Cb 0.00 -2.47 0.07 0.00 0.00 0.00 0.00 34.95 32.54 3df1 s ARG 28 CO 0.00 0.13 -0.06 0.42 0.00 0.00 0.00 175.30 175.79 3df1 s ILE 29 N -1.91 1.87 0.16 4.11 1.01 0.22 -4.88 121.20 121.76 3df1 s ILE 29 Ca 0.55 -1.52 -0.31 0.00 0.00 0.00 0.00 60.65 59.37 3df1 s ILE 29 Cb -0.13 -2.09 -0.09 0.00 0.01 0.00 0.00 42.46 40.16 3df1 s ILE 29 CO 0.18 -0.14 1.42 0.72 0.00 0.00 0.00 174.94 177.12 3df1 s PHE 30 N 1.22 3.18 0.00 3.97 -0.12 -1.26 -1.11 117.98 123.86 3df1 s PHE 30 Ca -0.05 0.94 0.00 0.00 -0.05 0.00 0.00 56.93 57.77 3df1 s PHE 30 Cb -0.19 -3.74 0.00 0.00 -0.63 0.00 0.00 43.02 38.46 3df1 s PHE 30 CO -0.06 -2.56 0.00 0.45 -0.05 0.00 0.00 175.22 172.99 3df1 n SER 31 N 3.52 1.10 -3.54 1.98 2.88 -1.03 -4.92 113.62 113.61 3df1 n SER 31 Ca 0.10 -0.54 -0.18 0.00 -1.33 0.00 0.00 58.87 56.93 3df1 n SER 31 Cb 0.41 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.81 3df1 n SER 31 CO 0.00 0.00 0.00 -0.36 -1.23 0.00 0.00 175.04 173.45 3df1 s PHE 32 N -0.73 -0.61 -0.05 0.66 0.08 -0.65 -4.46 117.98 112.21 3df1 s PHE 32 Ca 0.00 1.04 -0.03 0.00 0.12 0.00 0.00 56.93 58.06 3df1 s PHE 32 Cb 0.00 0.38 0.02 0.00 -0.57 0.00 0.00 43.02 42.85 3df1 s PHE 32 CO 0.00 -0.59 0.12 0.95 -0.10 0.00 0.00 175.22 175.60 3df1 s THR 33 N -1.20 -0.02 -0.08 0.64 -4.23 -0.85 -2.09 115.64 107.81 3df1 s THR 33 Ca -0.11 0.09 -0.00 0.00 -1.18 0.00 0.00 61.69 60.48 3df1 s THR 33 Cb -0.01 -0.19 0.02 0.00 1.34 0.00 0.00 72.50 73.67 3df1 s THR 33 CO 0.09 0.03 -0.03 0.00 -0.54 0.00 0.00 174.62 174.17 3df1 s ALA 34 N 0.57 0.89 -0.26 3.99 0.00 0.12 -0.07 121.76 126.99 3df1 s ALA 34 Ca -0.04 -0.24 -0.10 0.00 0.00 0.00 0.00 51.96 51.58 3df1 s ALA 34 Cb -0.06 -0.71 -0.05 0.00 0.00 0.00 0.00 23.12 22.30 3df1 s ALA 34 CO -0.03 -0.33 0.15 -1.17 0.00 0.00 0.00 175.76 174.39 3df1 s LEU 35 N 1.61 3.91 0.03 0.00 2.96 -0.32 -2.53 118.68 124.34 3df1 s LEU 35 Ca 0.01 -0.02 0.01 0.00 -0.22 0.00 0.00 54.13 53.90 3df1 s LEU 35 Cb -0.13 -2.07 -0.02 0.00 0.50 0.00 0.00 46.19 44.47 3df1 s LEU 35 CO -0.04 -0.01 -0.05 0.28 -1.32 0.00 0.00 176.35 175.21 3df1 s THR 36 N 1.51 0.28 0.05 3.68 -1.32 -1.15 -1.78 115.64 116.91 3df1 s THR 36 Ca 0.07 -0.93 0.08 0.00 -1.21 0.00 0.00 61.69 59.69 3df1 s THR 36 Cb -0.15 -0.39 -0.03 0.00 -1.51 0.00 0.00 72.50 70.41 3df1 s THR 36 CO 0.08 -0.42 -0.19 0.68 -2.21 0.00 0.00 174.62 172.55 3df1 s VAL 37 N -1.35 2.71 -0.22 5.08 -7.23 -0.65 -2.35 120.40 116.40 3df1 s VAL 37 Ca -0.13 -1.26 -0.04 0.00 -1.81 0.00 0.00 61.98 58.74 3df1 s VAL 37 Cb -0.09 -2.15 0.08 0.00 0.56 0.00 0.00 36.38 34.78 3df1 s VAL 37 CO -0.00 0.31 0.12 -0.69 -0.31 0.00 0.00 175.10 174.52 3df1 s VAL 38 N -0.94 -0.10 0.41 1.32 1.01 -0.84 -1.80 120.40 119.45 3df1 s VAL 38 Ca 0.15 -0.42 0.07 0.00 0.00 0.00 0.00 61.98 61.78 3df1 s VAL 38 Cb -0.10 -0.75 -0.05 0.00 0.00 0.00 0.00 36.38 35.47 3df1 s VAL 38 CO 0.05 -0.47 0.19 -0.83 0.00 0.00 0.00 175.10 174.04 3df1 s GLY 39 N 2.13 2.29 0.00 4.51 0.00 -1.02 0.58 107.32 115.82 3df1 s GLY 39 Ca 0.05 -2.08 0.26 0.00 0.00 0.00 0.00 44.72 42.96 3df1 s GLY 39 CO -0.21 -1.89 1.53 2.09 0.00 0.00 0.00 173.10 174.62 3df1 n ASP 40 N -1.25 0.52 -0.23 1.64 5.75 0.27 0.90 116.55 124.15 3df1 n ASP 40 Ca -0.01 -0.29 -0.03 0.00 -0.01 0.00 0.00 54.79 54.46 3df1 n ASP 40 Cb 0.64 0.12 -0.01 0.00 -1.03 0.00 0.00 41.12 40.84 3df1 n ASP 40 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3df1 n GLY 41 N 1.46 0.61 0.00 6.12 0.00 0.14 -4.22 105.19 109.30 3df1 n GLY 41 Ca 0.07 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.24 3df1 n GLY 41 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3df1 n ASN 42 N 1.34 0.00 0.00 1.61 5.15 -1.18 -3.93 115.26 118.24 3df1 n ASN 42 Ca -0.03 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.95 3df1 n ASN 42 Cb 0.10 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.35 3df1 n ASN 42 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3df1 n GLY 43 N -0.11 -0.78 3.78 8.20 0.00 -1.25 -4.81 105.19 110.21 3df1 n GLY 43 Ca 0.00 0.28 -0.33 0.00 0.00 0.00 0.00 46.02 45.97 3df1 n GLY 43 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3df1 s ARG 44 N 0.00 2.98 -0.06 1.61 3.00 -1.23 -3.20 118.95 122.06 3df1 s ARG 44 Ca 0.00 1.37 -0.09 0.00 0.00 0.00 0.00 55.73 57.01 3df1 s ARG 44 Cb 0.00 -1.98 0.02 0.00 0.00 0.00 0.00 34.95 32.99 3df1 s ARG 44 CO 0.00 -1.10 0.22 0.14 0.00 0.00 0.00 175.30 174.56 3df1 s VAL 45 N -2.30 0.03 0.45 3.52 -7.23 -0.87 -0.57 120.40 113.43 3df1 s VAL 45 Ca 0.67 -0.24 0.05 0.00 -1.81 0.00 0.00 61.98 60.65 3df1 s VAL 45 Cb -0.20 -0.40 -0.05 0.00 0.56 0.00 0.00 36.38 36.29 3df1 s VAL 45 CO 0.39 -0.13 0.07 -0.83 -0.31 0.00 0.00 175.10 174.28 3df1 s GLY 46 N -0.46 2.62 -0.35 2.32 0.00 0.20 -2.44 107.32 109.20 3df1 s GLY 46 Ca -0.06 -1.64 0.11 0.00 0.00 0.00 0.00 44.72 43.14 3df1 s GLY 46 CO 0.01 -2.08 1.45 1.97 0.00 0.00 0.00 173.10 174.45 3df1 n PHE 47 N -1.16 -2.13 -1.69 1.90 -1.74 -1.26 -1.99 117.46 109.39 3df1 n PHE 47 Ca -0.08 -1.73 -0.42 0.00 -0.56 0.00 0.00 57.45 54.66 3df1 n PHE 47 Cb 0.66 1.55 -0.03 0.00 1.52 0.00 0.00 39.48 43.18 3df1 n PHE 47 CO 0.00 0.00 0.00 0.41 -0.56 0.00 0.00 176.76 176.61 3df1 n GLY 48 N -1.17 1.65 3.12 4.97 0.00 -0.99 -4.71 105.19 108.06 3df1 n GLY 48 Ca -0.13 0.71 -0.37 0.00 0.00 0.00 0.00 46.02 46.23 3df1 n GLY 48 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 3df1 s TYR 49 N 2.57 3.47 0.23 1.61 5.04 -1.26 -2.96 117.35 126.07 3df1 s TYR 49 Ca 0.81 -2.54 0.06 0.00 -2.44 0.00 0.00 57.07 52.97 3df1 s TYR 49 Cb -0.49 -3.26 -0.03 0.00 0.35 0.00 0.00 41.96 38.53 3df1 s TYR 49 CO 0.37 -0.90 0.23 0.20 -1.34 0.00 0.00 175.55 174.11 3df1 s GLY 50 N 1.22 1.41 -0.06 8.97 0.00 -1.05 -4.94 107.32 112.87 3df1 s GLY 50 Ca 0.14 -1.34 -0.06 0.00 0.00 0.00 0.00 44.72 43.46 3df1 s GLY 50 CO -0.04 -1.37 0.17 -1.59 0.00 0.00 0.00 173.10 170.27 3df1 s LYS 51 N -3.76 0.19 0.30 2.90 -2.85 -1.26 -0.70 119.74 114.56 3df1 s LYS 51 Ca 0.33 0.25 0.05 0.00 -1.00 0.00 0.00 55.97 55.60 3df1 s LYS 51 Cb -0.08 0.07 -0.03 0.00 -2.06 0.00 0.00 37.83 35.72 3df1 s LYS 51 CO 0.26 -0.04 0.23 0.00 0.10 0.00 0.00 175.35 175.90 3df1 s ALA 52 N 0.21 1.78 -2.03 0.59 0.00 -0.89 -4.81 121.76 116.62 3df1 s ALA 52 Ca -0.01 -1.92 0.08 0.00 0.00 0.00 0.00 51.96 50.11 3df1 s ALA 52 Cb -0.02 1.40 0.36 0.00 0.00 0.00 0.00 23.12 24.85 3df1 s ALA 52 CO -0.01 -0.62 1.25 -2.13 0.00 0.00 0.00 175.76 174.26 3df1 n ARG 53 N -0.56 1.26 -4.17 0.00 0.63 -1.26 -1.64 116.66 110.91 3df1 n ARG 53 Ca 0.05 -0.39 -0.18 0.00 -0.92 0.00 0.00 57.85 56.40 3df1 n ARG 53 Cb 0.63 -1.16 -0.16 0.00 0.45 0.00 0.00 32.46 32.23 3df1 n ARG 53 CO 0.00 0.00 0.00 -1.21 -2.51 0.00 0.00 177.63 173.91 3df1 s GLU 54 N -1.87 0.66 0.27 -0.14 2.02 -1.26 -4.80 118.70 113.58 3df1 s GLU 54 Ca 0.14 -0.14 -0.06 0.00 0.02 0.00 0.00 54.97 54.93 3df1 s GLU 54 Cb 0.07 -0.67 0.50 0.00 0.10 0.00 0.00 34.13 34.13 3df1 s GLU 54 CO 0.10 0.00 1.59 0.28 0.02 0.00 0.00 175.26 177.25 3df1 h VAL 55 N 5.70 0.12 0.28 2.63 2.07 -1.93 -2.10 116.25 123.02 3df1 h VAL 55 Ca -0.35 -0.01 -0.01 0.00 0.82 0.00 0.00 66.70 67.15 3df1 h VAL 55 Cb 1.16 0.09 0.00 0.00 -1.52 0.00 0.00 31.29 31.03 3df1 h VAL 55 CO 0.49 0.00 -0.14 1.55 0.02 0.00 0.00 177.57 179.49 3df1 h PRO 56 N 0.02 -0.37 -0.82 1.57 0.13 -1.97 -3.34 132.00 127.23 3df1 h PRO 56 Ca 0.48 0.02 0.16 0.00 -0.87 0.00 0.00 66.00 65.79 3df1 h PRO 56 Cb 0.83 0.08 -0.15 0.00 0.13 0.00 0.00 31.00 31.89 3df1 h PRO 56 CO -0.88 -0.24 -0.21 0.00 -0.23 0.00 0.00 178.00 176.44 3df1 n ALA 57 N -2.70 0.19 -0.14 -0.56 0.00 -1.06 0.28 120.51 116.51 3df1 n ALA 57 Ca -0.05 0.90 -0.04 0.00 0.00 0.00 0.00 53.44 54.25 3df1 n ALA 57 Cb 0.15 -0.53 0.02 0.00 0.00 0.00 0.00 19.45 19.09 3df1 n ALA 57 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df1 h ALA 58 N 1.62 0.21 0.31 0.00 0.00 -1.53 -1.67 119.26 118.19 3df1 h ALA 58 Ca 0.39 0.17 -0.01 0.00 0.00 0.00 0.00 54.91 55.45 3df1 h ALA 58 Cb 0.59 0.43 0.00 0.00 0.00 0.00 0.00 17.79 18.82 3df1 h ALA 58 CO -0.84 -0.50 -0.15 0.82 0.00 0.00 0.00 179.25 178.58 3df1 h ILE 59 N -0.06 0.72 -0.71 0.00 2.04 -0.29 0.36 117.51 119.56 3df1 h ILE 59 Ca 0.22 -0.17 0.15 0.00 1.00 0.00 0.00 64.86 66.05 3df1 h ILE 59 Cb 0.40 0.82 -0.13 0.00 -0.74 0.00 0.00 36.82 37.16 3df1 h ILE 59 CO -0.50 0.04 -0.13 -0.61 0.00 0.00 0.00 178.15 176.95 3df1 h GLN 60 N -0.50 0.02 0.02 2.37 5.75 -0.89 0.34 115.11 122.22 3df1 h GLN 60 Ca -0.04 -0.00 -0.23 0.00 -0.15 0.00 0.00 58.65 58.22 3df1 h GLN 60 Cb 0.37 -0.01 0.00 0.00 1.07 0.00 0.00 27.48 28.92 3df1 h GLN 60 CO 0.07 0.02 -0.98 1.57 -2.65 0.00 0.00 178.83 176.85 3df1 h LYS 61 N 0.03 0.38 -0.25 1.69 2.10 -1.24 -3.01 116.57 116.27 3df1 h LYS 61 Ca 0.36 -0.44 0.03 0.00 -2.00 0.00 0.00 60.65 58.60 3df1 h LYS 61 Cb 0.57 0.13 -0.03 0.00 -0.90 0.00 0.00 32.23 32.00 3df1 h LYS 61 CO -0.71 1.12 0.04 0.00 -2.00 0.00 0.00 179.45 177.90 3df1 h ALA 62 N 0.72 0.25 -0.84 0.07 0.00 0.20 -0.50 119.26 119.17 3df1 h ALA 62 Ca -0.09 0.05 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 3df1 h ALA 62 Cb 1.63 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 19.45 3df1 h ALA 62 CO 0.17 -0.38 0.38 0.52 0.00 0.00 0.00 179.25 179.94 3df1 h MET 63 N 0.13 1.22 -0.59 0.00 2.86 -0.51 -1.37 114.93 116.66 3df1 h MET 63 Ca 0.11 -0.19 0.09 0.00 -2.06 0.00 0.00 59.70 57.66 3df1 h MET 63 Cb 0.12 -0.21 -0.07 0.00 0.06 0.00 0.00 31.60 31.49 3df1 h MET 63 CO -0.16 0.95 0.21 1.49 1.06 0.00 0.00 176.91 180.46 3df1 h GLU 64 N 1.20 0.37 -0.76 1.72 4.57 -1.21 0.44 114.58 120.91 3df1 h GLU 64 Ca 0.28 -0.02 0.01 0.00 -1.18 0.00 0.00 59.36 58.45 3df1 h GLU 64 Cb 0.15 -0.08 -0.04 0.00 -0.16 0.00 0.00 28.75 28.61 3df1 h GLU 64 CO -0.03 0.25 0.51 0.87 -1.18 0.00 0.00 179.01 179.42 3df1 h LYS 65 N 0.38 1.00 0.41 1.92 1.79 -0.33 -2.96 116.57 118.78 3df1 h LYS 65 Ca 0.30 -0.06 -0.02 0.00 -2.18 0.00 0.00 60.65 58.69 3df1 h LYS 65 Cb 0.38 -0.23 0.00 0.00 -1.58 0.00 0.00 32.23 30.80 3df1 h LYS 65 CO -0.31 0.66 -0.20 0.00 -1.08 0.00 0.00 179.45 178.53 3df1 h ALA 66 N 1.52 -0.55 -0.99 3.86 0.00 0.71 -3.19 119.26 120.63 3df1 h ALA 66 Ca 0.28 -0.19 0.30 0.00 0.00 0.00 0.00 54.91 55.30 3df1 h ALA 66 Cb -0.12 0.21 -0.14 0.00 0.00 0.00 0.00 17.79 17.74 3df1 h ALA 66 CO -0.06 -0.62 0.53 0.00 0.00 0.00 0.00 179.25 179.10 3df1 h ARG 67 N -0.93 0.34 -6.29 0.00 3.08 -0.29 -3.39 114.38 106.91 3df1 h ARG 67 Ca -0.06 -0.02 -0.56 0.00 0.07 0.00 0.00 59.98 59.41 3df1 h ARG 67 Cb 0.56 -0.08 -0.04 0.00 0.08 0.00 0.00 29.97 30.49 3df1 h ARG 67 CO 0.09 0.23 -0.09 1.03 -1.07 0.00 0.00 179.97 180.16 3df1 s ARG 68 N -5.72 4.01 -0.35 0.04 1.81 -1.13 -4.57 118.95 113.04 3df1 s ARG 68 Ca -0.10 0.52 -0.05 0.00 -1.72 0.00 0.00 55.73 54.38 3df1 s ARG 68 Cb 0.29 -3.00 0.01 0.00 -0.45 0.00 0.00 34.95 31.80 3df1 s ARG 68 CO 0.79 0.52 0.39 0.09 -0.68 0.00 0.00 175.30 176.40 3df1 n ASN 69 N 1.00 -5.50 -0.49 0.23 4.13 -1.26 -4.83 115.26 108.54 3df1 n ASN 69 Ca -0.07 0.13 0.00 0.00 1.68 0.00 0.00 54.58 56.33 3df1 n ASN 69 Cb 0.52 -3.59 0.00 0.00 -1.54 0.00 0.00 39.78 35.16 3df1 n ASN 69 CO 0.00 0.00 0.00 0.23 0.28 0.00 0.00 177.26 177.77 3df1 n MET 70 N -0.94 2.94 -3.68 3.52 2.81 -1.26 -4.69 117.12 115.82 3df1 n MET 70 Ca 0.03 0.00 -0.09 0.00 -1.81 0.00 0.00 57.70 55.83 3df1 n MET 70 Cb 0.39 0.00 -0.10 0.00 -0.71 0.00 0.00 33.22 32.80 3df1 n MET 70 CO 0.00 0.00 0.00 0.96 1.51 0.00 0.00 175.97 178.44 3df1 s ILE 71 N 1.21 -0.29 -0.06 2.02 -4.36 -1.02 -4.90 121.20 113.80 3df1 s ILE 71 Ca 0.00 0.12 -0.22 0.00 -0.26 0.00 0.00 60.65 60.29 3df1 s ILE 71 Cb 0.00 -0.65 -0.04 0.00 1.25 0.00 0.00 42.46 43.02 3df1 s ILE 71 CO 0.00 0.05 0.64 0.21 0.24 0.00 0.00 174.94 176.08 3df1 s ASN 72 N 1.93 6.93 -0.04 4.36 3.04 -1.26 -2.05 114.94 127.85 3df1 s ASN 72 Ca -0.06 1.12 0.04 0.00 0.04 0.00 0.00 52.86 54.00 3df1 s ASN 72 Cb -0.10 -2.38 -0.00 0.00 -1.54 0.00 0.00 41.25 37.23 3df1 s ASN 72 CO -0.13 -0.05 -0.15 -0.69 -3.04 0.00 0.00 177.10 173.04 3df1 s VAL 73 N 0.57 1.27 -0.45 -5.21 1.01 -1.19 -4.91 120.40 111.49 3df1 s VAL 73 Ca 0.34 -0.62 -0.28 0.00 0.00 0.00 0.00 61.98 61.42 3df1 s VAL 73 Cb -0.17 -1.10 0.01 0.00 0.00 0.00 0.00 36.38 35.11 3df1 s VAL 73 CO 0.17 0.37 1.49 0.00 0.00 0.00 0.00 175.10 177.12 3df1 s ALA 74 N 0.12 2.92 -0.30 5.51 0.00 -1.26 -4.72 121.76 124.03 3df1 s ALA 74 Ca -0.05 -0.25 -0.01 0.00 0.00 0.00 0.00 51.96 51.66 3df1 s ALA 74 Cb -0.11 -4.01 0.06 0.00 0.00 0.00 0.00 23.12 19.06 3df1 s ALA 74 CO 0.02 -2.63 0.00 -0.51 0.00 0.00 0.00 175.76 172.64 3df1 s LEU 75 N 5.96 3.97 -0.63 0.00 1.43 -1.26 -4.54 118.68 123.61 3df1 s LEU 75 Ca 0.62 -1.40 -0.26 0.00 -1.03 0.00 0.00 54.13 52.06 3df1 s LEU 75 Cb -0.14 -1.69 -0.06 0.00 0.03 0.00 0.00 46.19 44.33 3df1 s LEU 75 CO 0.30 -0.28 2.16 0.21 0.23 0.00 0.00 176.35 178.98 3df1 s ASN 76 N 1.26 4.74 1.09 2.29 2.47 -1.22 -4.72 114.94 120.84 3df1 s ASN 76 Ca -0.04 0.45 0.00 0.00 0.42 0.00 0.00 52.86 53.69 3df1 s ASN 76 Cb -0.20 -2.52 0.00 0.00 -1.45 0.00 0.00 41.25 37.08 3df1 s ASN 76 CO -0.02 -2.83 0.00 -3.20 -3.72 0.00 0.00 177.10 167.33 3df1 n ASN 77 N 14.96 0.00 -1.82 -4.21 2.85 -1.26 -2.59 115.26 123.18 3df1 n ASN 77 Ca 0.33 0.00 -0.12 0.00 -0.11 0.00 0.00 54.58 54.67 3df1 n ASN 77 Cb 0.51 0.00 0.17 0.00 1.24 0.00 0.00 39.78 41.71 3df1 n ASN 77 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 3df1 n GLY 78 N 0.00 3.55 0.00 8.20 0.00 -1.26 -4.89 105.19 110.79 3df1 n GLY 78 Ca 0.00 -0.78 0.00 0.00 0.00 0.00 0.00 46.02 45.24 3df1 n GLY 78 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 3df1 n THR 79 N -0.44 0.00 -4.01 2.61 5.66 -1.07 -0.78 114.28 116.25 3df1 n THR 79 Ca 0.39 0.00 -0.28 0.00 -3.05 0.00 0.00 64.05 61.11 3df1 n THR 79 Cb 1.27 0.00 -0.05 0.00 -1.55 0.00 0.00 70.33 70.01 3df1 n THR 79 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 175.07 171.26 3df1 s LEU 80 N 0.00 4.05 0.42 1.09 1.43 -1.26 -3.45 118.68 120.96 3df1 s LEU 80 Ca 0.00 0.05 0.08 0.00 -1.03 0.00 0.00 54.13 53.23 3df1 s LEU 80 Cb 0.00 -2.67 0.90 0.00 0.03 0.00 0.00 46.19 44.45 3df1 s LEU 80 CO 0.00 0.10 2.05 -0.61 0.23 0.00 0.00 176.35 178.13 3df1 h GLN 81 N 2.63 0.45 -1.54 1.70 5.75 -1.87 -3.43 115.11 118.80 3df1 h GLN 81 Ca -0.47 -0.03 0.30 0.00 -0.15 0.00 0.00 58.65 58.29 3df1 h GLN 81 Cb 1.18 -0.10 -0.13 0.00 1.07 0.00 0.00 27.48 29.51 3df1 h GLN 81 CO 0.67 0.32 0.79 -3.38 -2.65 0.00 0.00 178.83 174.59 3df1 s HIS 82 N -5.37 -0.07 0.12 3.99 -3.43 -1.26 -5.00 115.29 104.26 3df1 s HIS 82 Ca -0.08 -0.04 -0.31 0.00 -0.80 0.00 0.00 55.06 53.83 3df1 s HIS 82 Cb 0.17 0.55 -0.08 0.00 -1.43 0.00 0.00 32.58 31.79 3df1 s HIS 82 CO 0.72 -0.31 1.45 -1.25 -2.00 0.00 0.00 174.74 173.36 3df1 s PRO 83 N -2.50 4.28 0.50 -0.38 0.04 -1.26 -4.57 135.00 131.10 3df1 s PRO 83 Ca 0.13 2.16 0.01 0.00 0.04 0.00 0.00 61.00 63.34 3df1 s PRO 83 Cb 0.03 -3.27 -0.00 0.00 0.04 0.00 0.00 34.50 31.29 3df1 s PRO 83 CO -0.04 -0.51 0.05 1.33 0.04 0.00 0.00 177.00 177.87 3df1 n VAL 84 N 4.06 0.00 -3.09 -0.36 0.24 0.71 -4.93 118.33 114.96 3df1 n VAL 84 Ca 0.12 -2.49 -0.10 0.00 -2.04 0.00 0.00 64.34 59.83 3df1 n VAL 84 Cb 0.41 0.62 -0.03 0.00 -1.47 0.00 0.00 33.84 33.37 3df1 n VAL 84 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 3df1 s LYS 85 N -3.82 0.91 0.71 7.34 2.20 -1.26 0.46 119.74 126.28 3df1 s LYS 85 Ca 0.07 -1.07 -0.11 0.00 -0.36 0.00 0.00 55.97 54.49 3df1 s LYS 85 Cb 0.00 -0.42 0.01 0.00 -1.51 0.00 0.00 37.83 35.92 3df1 s LYS 85 CO 0.05 -1.29 1.08 0.20 -0.36 0.00 0.00 175.35 175.03 3df1 s GLY 86 N 1.02 1.64 0.16 5.54 0.00 -0.51 -4.78 107.32 110.38 3df1 s GLY 86 Ca 0.25 -0.22 -0.21 0.00 0.00 0.00 0.00 44.72 44.54 3df1 s GLY 86 CO -0.08 0.13 0.56 0.54 0.00 0.00 0.00 173.10 174.25 3df1 s VAL 87 N -3.25 0.02 -0.27 1.40 0.11 -1.25 0.55 120.40 117.70 3df1 s VAL 87 Ca 0.58 -0.17 -0.26 0.00 -2.93 0.00 0.00 61.98 59.20 3df1 s VAL 87 Cb -0.12 -1.08 0.16 0.00 -1.53 0.00 0.00 36.38 33.81 3df1 s VAL 87 CO 0.53 -0.07 1.22 -2.28 -3.33 0.00 0.00 175.10 171.17 3df1 s HIS 88 N -3.77 -0.25 0.00 1.54 2.46 -0.95 -4.67 115.29 109.64 3df1 s HIS 88 Ca 0.02 0.58 0.00 0.00 0.47 0.00 0.00 55.06 56.13 3df1 s HIS 88 Cb -0.01 0.43 0.00 0.00 -0.13 0.00 0.00 32.58 32.88 3df1 s HIS 88 CO -0.12 -0.14 0.00 2.41 -2.47 0.00 0.00 174.74 174.42 3df1 n THR 89 N 1.60 0.00 -1.87 0.89 -1.04 -1.26 -0.91 114.28 111.69 3df1 n THR 89 Ca -0.10 0.00 0.05 0.00 -2.04 0.00 0.00 64.05 61.96 3df1 n THR 89 Cb 0.57 0.00 0.11 0.00 -1.82 0.00 0.00 70.33 69.18 3df1 n THR 89 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3df1 n GLY 90 N 0.00 3.08 3.08 3.41 0.00 -1.26 -5.00 105.19 108.50 3df1 n GLY 90 Ca 0.00 -0.95 -0.32 0.00 0.00 0.00 0.00 46.02 44.75 3df1 n GLY 90 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3df1 s SER 91 N -2.46 4.63 -0.31 1.61 0.15 -0.09 0.11 113.70 117.34 3df1 s SER 91 Ca 0.30 -1.56 -0.18 0.00 0.70 0.00 0.00 55.95 55.22 3df1 s SER 91 Cb 0.31 -1.61 -0.01 0.00 -1.71 0.00 0.00 66.02 63.00 3df1 s SER 91 CO -0.08 -0.26 0.50 -0.13 1.20 0.00 0.00 173.24 174.48 3df1 s ARG 92 N 1.09 3.81 0.00 5.44 1.81 -0.93 -2.25 118.95 127.91 3df1 s ARG 92 Ca -0.04 0.02 0.03 0.00 -1.72 0.00 0.00 55.73 54.02 3df1 s ARG 92 Cb -0.20 -3.74 -0.03 0.00 -0.45 0.00 0.00 34.95 30.52 3df1 s ARG 92 CO -0.05 -0.52 -0.06 0.08 -0.68 0.00 0.00 175.30 174.07 3df1 s VAL 93 N 2.34 3.67 -0.13 3.52 1.01 0.19 0.68 120.40 131.68 3df1 s VAL 93 Ca 0.19 -0.76 -0.00 0.00 0.00 0.00 0.00 61.98 61.41 3df1 s VAL 93 Cb -0.15 -2.59 0.03 0.00 0.00 0.00 0.00 36.38 33.66 3df1 s VAL 93 CO 0.12 0.40 -0.09 0.12 0.00 0.00 0.00 175.10 175.65 3df1 s PHE 94 N -1.00 1.66 0.10 5.22 2.19 0.17 -1.42 117.98 124.91 3df1 s PHE 94 Ca 0.17 -0.89 0.06 0.00 0.33 0.00 0.00 56.93 56.60 3df1 s PHE 94 Cb -0.11 -1.32 -0.04 0.00 -1.31 0.00 0.00 43.02 40.23 3df1 s PHE 94 CO 0.07 -0.56 -0.04 1.41 1.83 0.00 0.00 175.22 177.93 3df1 s MET 95 N 1.65 2.37 -0.24 10.12 1.75 0.17 0.43 119.30 135.56 3df1 s MET 95 Ca 0.04 -0.92 -0.16 0.00 -1.25 0.00 0.00 55.69 53.40 3df1 s MET 95 Cb -0.13 -2.44 0.07 0.00 2.84 0.00 0.00 34.83 35.17 3df1 s MET 95 CO -0.09 0.52 0.60 -1.14 -0.65 0.00 0.00 175.02 174.26 3df1 s GLN 96 N -2.30 0.63 0.36 4.11 0.74 -1.26 -0.21 119.66 121.74 3df1 s GLN 96 Ca 0.24 1.01 -0.27 0.00 0.05 0.00 0.00 55.36 56.39 3df1 s GLN 96 Cb -0.11 0.16 -0.09 0.00 1.10 0.00 0.00 33.01 34.06 3df1 s GLN 96 CO 0.17 -0.13 1.28 -1.25 -0.55 0.00 0.00 175.29 174.80 3df1 s PRO 97 N 1.21 4.20 0.29 1.67 0.04 -1.26 -2.63 135.00 138.52 3df1 s PRO 97 Ca -0.07 2.12 0.10 0.00 0.04 0.00 0.00 61.00 63.20 3df1 s PRO 97 Cb -0.06 -2.92 -0.05 0.00 0.04 0.00 0.00 34.50 31.51 3df1 s PRO 97 CO -0.12 -0.28 -0.15 0.00 0.04 0.00 0.00 177.00 176.48 3df1 s ALA 98 N -1.22 2.72 0.79 8.56 0.00 -0.96 -4.81 121.76 126.84 3df1 s ALA 98 Ca 0.52 -1.93 -0.11 0.00 0.00 0.00 0.00 51.96 50.44 3df1 s ALA 98 Cb -0.38 -0.15 0.07 0.00 0.00 0.00 0.00 23.12 22.67 3df1 s ALA 98 CO 0.49 0.18 1.12 0.45 0.00 0.00 0.00 175.76 177.99 3df1 s SER 99 N -3.52 4.16 0.03 0.00 0.15 -1.26 -4.76 113.70 108.49 3df1 s SER 99 Ca 0.30 1.97 -0.30 0.00 0.70 0.00 0.00 55.95 58.62 3df1 s SER 99 Cb -0.02 -2.54 -0.08 0.00 -1.71 0.00 0.00 66.02 61.67 3df1 s SER 99 CO 0.15 -2.27 1.74 -1.61 1.20 0.00 0.00 173.24 172.45 3df1 s GLU 100 N -4.68 4.17 0.00 5.44 2.02 -1.26 -2.07 118.70 122.33 3df1 s GLU 100 Ca 0.64 2.38 0.00 0.00 0.02 0.00 0.00 54.97 58.01 3df1 s GLU 100 Cb -0.20 -3.85 0.00 0.00 0.10 0.00 0.00 34.13 30.18 3df1 s GLU 100 CO 0.54 -0.83 0.00 0.41 0.02 0.00 0.00 175.26 175.40 3df1 n GLY 101 N 4.19 1.79 0.27 -1.39 0.00 -1.26 -4.93 105.19 103.86 3df1 n GLY 101 Ca 0.17 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.33 3df1 n GLY 101 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3df1 h THR 102 N 0.00 0.52 -0.17 2.61 2.02 -1.77 -3.49 112.91 112.64 3df1 h THR 102 Ca 0.00 -0.43 0.02 0.00 0.77 0.00 0.00 66.41 66.77 3df1 h THR 102 Cb 0.00 1.28 -0.01 0.00 -1.74 0.00 0.00 68.15 67.68 3df1 h THR 102 CO 0.00 0.09 -0.04 0.61 0.37 0.00 0.00 175.52 176.55 3df1 n GLY 103 N -0.78 -1.69 3.88 2.16 0.00 -1.26 -4.88 105.19 102.62 3df1 n GLY 103 Ca -0.02 -1.50 -0.35 0.00 0.00 0.00 0.00 46.02 44.15 3df1 n GLY 103 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3df1 s ILE 104 N -1.65 5.32 -0.28 -0.61 2.07 -0.58 -1.58 121.20 123.90 3df1 s ILE 104 Ca 0.00 0.21 -0.01 0.00 -1.41 0.00 0.00 60.65 59.44 3df1 s ILE 104 Cb 0.00 -3.55 0.13 0.00 0.13 0.00 0.00 42.46 39.17 3df1 s ILE 104 CO 0.00 0.43 0.27 0.27 -1.91 0.00 0.00 174.94 174.00 3df1 s ILE 105 N -1.23 -0.37 0.20 2.00 -4.36 -0.54 -4.92 121.20 111.98 3df1 s ILE 105 Ca 0.25 -0.49 -0.10 0.00 -0.26 0.00 0.00 60.65 60.04 3df1 s ILE 105 Cb -0.13 -0.97 -0.01 0.00 1.25 0.00 0.00 42.46 42.60 3df1 s ILE 105 CO 0.14 -0.48 0.36 0.00 0.24 0.00 0.00 174.94 175.20 3df1 s ALA 106 N 2.33 -0.03 0.89 2.27 0.00 -1.26 -3.34 121.76 122.62 3df1 s ALA 106 Ca 0.09 -0.92 -0.13 0.00 0.00 0.00 0.00 51.96 51.00 3df1 s ALA 106 Cb -0.14 1.00 0.05 0.00 0.00 0.00 0.00 23.12 24.03 3df1 s ALA 106 CO -0.32 -0.73 0.69 0.41 0.00 0.00 0.00 175.76 175.81 3df1 n GLY 107 N -0.29 -1.30 0.00 0.00 0.00 -1.26 -4.40 105.19 97.93 3df1 n GLY 107 Ca -0.04 -0.64 0.00 0.00 0.00 0.00 0.00 46.02 45.33 3df1 n GLY 107 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3df1 n GLY 108 N 1.14 -0.19 0.00 -0.02 0.00 -1.26 -0.40 105.19 104.45 3df1 n GLY 108 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 3df1 n GLY 108 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3df1 n ALA 109 N -1.16 1.97 -0.08 4.61 0.00 -1.26 -4.68 120.51 119.91 3df1 n ALA 109 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.32 3df1 n ALA 109 Cb 0.02 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.39 3df1 n ALA 109 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.50 178.02 3df1 h MET 110 N 0.00 0.00 -0.83 0.00 2.07 -1.02 -3.37 114.93 111.78 3df1 h MET 110 Ca 0.00 0.00 0.19 0.00 -2.07 0.00 0.00 59.70 57.82 3df1 h MET 110 Cb 0.00 0.00 -0.05 0.00 -1.87 0.00 0.00 31.60 29.68 3df1 h MET 110 CO 0.00 0.65 0.56 0.07 1.07 0.00 0.00 176.91 179.26 3df1 h ARG 111 N -1.00 0.29 -0.99 1.72 0.11 -1.62 -2.77 114.38 110.12 3df1 h ARG 111 Ca -0.11 -0.02 0.16 0.00 0.10 0.00 0.00 59.98 60.12 3df1 h ARG 111 Cb 0.82 -0.07 -0.17 0.00 1.11 0.00 0.00 29.97 31.67 3df1 h ARG 111 CO -0.06 0.19 -0.36 0.00 0.10 0.00 0.00 179.97 179.84 3df1 n ALA 112 N -2.56 -0.05 -0.02 0.08 0.00 -1.26 -0.72 120.51 115.97 3df1 n ALA 112 Ca 0.17 1.01 -0.15 0.00 0.00 0.00 0.00 53.44 54.46 3df1 n ALA 112 Cb 0.69 -0.48 -0.11 0.00 0.00 0.00 0.00 19.45 19.55 3df1 n ALA 112 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 177.50 177.11 3df1 h VAL 113 N 0.00 1.48 -0.41 0.00 -1.51 -1.73 -3.26 116.25 110.82 3df1 h VAL 113 Ca 0.37 -1.89 0.12 0.00 -1.23 0.00 0.00 66.70 64.07 3df1 h VAL 113 Cb 0.62 2.59 -0.02 0.00 -2.13 0.00 0.00 31.29 32.35 3df1 h VAL 113 CO -0.99 0.53 0.36 -0.07 -1.23 0.00 0.00 177.57 176.16 3df1 h LEU 114 N -0.33 0.00 0.35 4.19 3.38 -1.34 -0.75 115.31 120.82 3df1 h LEU 114 Ca -0.04 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.92 3df1 h LEU 114 Cb 1.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.79 3df1 h LEU 114 CO 0.07 0.00 -0.17 -0.08 0.09 0.00 0.00 178.44 178.35 3df1 h GLU 115 N 0.00 -0.46 0.00 1.13 4.22 -0.97 -1.82 114.58 116.69 3df1 h GLU 115 Ca 0.20 0.03 0.00 0.00 0.08 0.00 0.00 59.36 59.67 3df1 h GLU 115 Cb 0.91 0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.26 3df1 h GLU 115 CO -0.00 -0.21 0.00 1.33 -2.18 0.00 0.00 179.01 177.95 3df1 n VAL 116 N -5.09 0.23 0.18 0.32 0.24 -1.00 -2.00 118.33 111.21 3df1 n VAL 116 Ca -0.07 0.06 0.12 0.00 -2.04 0.00 0.00 64.34 62.40 3df1 n VAL 116 Cb 0.23 -0.81 0.03 0.00 -1.47 0.00 0.00 33.84 31.82 3df1 n VAL 116 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3df1 h ALA 117 N 2.88 0.53 0.00 2.33 0.00 -1.09 0.40 119.26 124.32 3df1 h ALA 117 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3df1 h ALA 117 Cb 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.85 3df1 h ALA 117 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 3df1 n GLY 118 N 1.20 0.44 3.69 0.00 0.00 -0.84 -3.11 105.19 106.57 3df1 n GLY 118 Ca 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.61 3df1 n GLY 118 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3df1 s VAL 119 N -2.00 3.36 -0.12 1.61 1.01 -0.69 -4.69 120.40 118.87 3df1 s VAL 119 Ca 0.00 0.82 0.01 0.00 0.00 0.00 0.00 61.98 62.81 3df1 s VAL 119 Cb 0.00 -3.53 -0.08 0.00 0.00 0.00 0.00 36.38 32.77 3df1 s VAL 119 CO 0.00 0.01 -0.11 1.41 0.00 0.00 0.00 175.10 176.41 3df1 n HIS 120 N 5.18 0.00 -3.91 5.22 -0.00 0.04 -4.44 115.22 117.30 3df1 n HIS 120 Ca 0.14 0.00 -0.30 0.00 -0.00 0.00 0.00 57.72 57.56 3df1 n HIS 120 Cb 0.42 -0.47 -0.15 0.00 -0.00 0.00 0.00 29.99 29.79 3df1 n HIS 120 CO 0.00 0.00 0.00 -0.80 -0.00 0.00 0.00 176.34 175.54 3df1 s ASN 121 N -5.19 4.08 -0.04 0.41 0.01 -0.74 -1.52 114.94 111.95 3df1 s ASN 121 Ca -0.16 -1.48 -0.22 0.00 -0.71 0.00 0.00 52.86 50.29 3df1 s ASN 121 Cb 0.04 -1.20 0.04 0.00 0.41 0.00 0.00 41.25 40.54 3df1 s ASN 121 CO 0.28 -0.31 0.47 0.68 -1.51 0.00 0.00 177.10 176.72 3df1 s VAL 122 N 1.34 0.03 -0.54 1.60 -7.23 -0.61 -2.26 120.40 112.72 3df1 s VAL 122 Ca 0.01 -0.26 0.07 0.00 -1.81 0.00 0.00 61.98 59.99 3df1 s VAL 122 Cb -0.19 -0.78 0.31 0.00 0.56 0.00 0.00 36.38 36.28 3df1 s VAL 122 CO -0.11 -0.14 0.82 0.00 -0.31 0.00 0.00 175.10 175.36 3df1 n LEU 123 N 1.17 3.24 -4.92 1.32 -0.00 -1.08 -1.47 117.00 115.26 3df1 n LEU 123 Ca -0.20 -5.41 -0.26 0.00 -0.00 0.00 0.00 56.01 50.14 3df1 n LEU 123 Cb 0.56 -0.25 0.02 0.00 -0.00 0.00 0.00 43.42 43.76 3df1 n LEU 123 CO 0.22 2.24 0.47 0.00 -0.00 0.00 0.00 177.39 180.32 3df1 s ALA 124 N -2.81 3.40 -0.22 1.47 0.00 -1.21 -4.53 121.76 117.86 3df1 s ALA 124 Ca 0.44 -0.72 -0.20 0.00 0.00 0.00 0.00 51.96 51.48 3df1 s ALA 124 Cb 0.25 -2.52 0.06 0.00 0.00 0.00 0.00 23.12 20.91 3df1 s ALA 124 CO -0.09 -0.63 0.58 0.21 0.00 0.00 0.00 175.76 175.83 3df1 s LYS 125 N -4.86 0.67 -0.03 0.00 2.47 0.17 -4.51 119.74 113.65 3df1 s LYS 125 Ca 0.51 0.80 0.05 0.00 -1.56 0.00 0.00 55.97 55.78 3df1 s LYS 125 Cb -0.10 0.33 -0.01 0.00 -1.46 0.00 0.00 37.83 36.58 3df1 s LYS 125 CO 0.44 -0.08 -0.18 0.00 0.16 0.00 0.00 175.35 175.68 3df1 s ALA 126 N 0.31 1.57 0.00 3.13 0.00 -1.26 0.45 121.76 125.96 3df1 s ALA 126 Ca -0.00 -0.78 0.00 0.00 0.00 0.00 0.00 51.96 51.18 3df1 s ALA 126 Cb -0.04 -0.44 0.00 0.00 0.00 0.00 0.00 23.12 22.64 3df1 s ALA 126 CO 0.01 0.35 0.00 0.66 0.00 0.00 0.00 175.76 176.78 3df1 n TYR 127 N 2.80 -0.37 0.00 0.00 4.01 0.21 -4.95 117.16 118.87 3df1 n TYR 127 Ca -0.16 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.58 3df1 n TYR 127 Cb 0.53 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.56 3df1 n TYR 127 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3df1 n GLY 128 N 5.00 2.76 3.80 2.72 0.00 -1.26 -2.20 105.19 116.01 3df1 n GLY 128 Ca 0.00 -0.31 -0.38 0.00 0.00 0.00 0.00 46.02 45.32 3df1 n GLY 128 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3df1 s SER 129 N -4.00 6.96 0.00 1.61 0.15 0.31 -4.97 113.70 113.76 3df1 s SER 129 Ca 0.00 1.14 0.16 0.00 0.70 0.00 0.00 55.95 57.94 3df1 s SER 129 Cb 0.00 -2.33 0.37 0.00 -1.71 0.00 0.00 66.02 62.35 3df1 s SER 129 CO 0.00 0.24 1.29 0.35 1.20 0.00 0.00 173.24 176.31 3df1 n THR 130 N 2.07 0.77 -1.71 6.45 -2.24 -1.26 -4.37 114.28 113.99 3df1 n THR 130 Ca -0.10 -0.88 -0.43 0.00 -2.27 0.00 0.00 64.05 60.37 3df1 n THR 130 Cb 0.51 0.70 -0.02 0.00 -2.10 0.00 0.00 70.33 69.42 3df1 n THR 130 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 3df1 n ASN 131 N 0.96 3.19 0.24 3.42 5.15 -1.26 -4.79 115.26 122.16 3df1 n ASN 131 Ca 0.15 1.17 -0.11 0.00 -0.60 0.00 0.00 54.58 55.19 3df1 n ASN 131 Cb 0.48 -1.51 -0.06 0.00 -0.53 0.00 0.00 39.78 38.17 3df1 n ASN 131 CO 0.00 0.00 0.00 1.55 1.40 0.00 0.00 177.26 180.21 3df1 h PRO 132 N 3.83 -0.65 -1.59 1.20 0.13 -1.97 0.87 132.00 133.83 3df1 h PRO 132 Ca -0.46 0.04 0.49 0.00 -0.87 0.00 0.00 66.00 65.20 3df1 h PRO 132 Cb 1.26 0.15 -0.10 0.00 0.13 0.00 0.00 31.00 32.44 3df1 h PRO 132 CO 0.72 -0.43 1.10 -0.89 -0.23 0.00 0.00 178.00 178.27 3df1 n ILE 133 N -4.08 -0.10 -0.08 -3.56 5.41 -1.26 -0.46 119.36 115.22 3df1 n ILE 133 Ca -0.08 1.50 -0.19 0.00 1.00 0.00 0.00 62.75 64.98 3df1 n ILE 133 Cb 0.28 -2.48 -0.13 0.00 -0.71 0.00 0.00 39.64 36.61 3df1 n ILE 133 CO 0.00 0.00 0.00 0.59 0.00 0.00 0.00 176.55 177.14 3df1 n ASN 134 N -4.11 1.96 0.23 4.38 3.02 -1.13 -4.22 115.26 115.39 3df1 n ASN 134 Ca 0.39 -0.00 -0.14 0.00 -0.03 0.00 0.00 54.58 54.81 3df1 n ASN 134 Cb 1.68 -0.53 -0.07 0.00 -0.61 0.00 0.00 39.78 40.25 3df1 n ASN 134 CO 0.00 0.00 0.00 0.58 -2.62 0.00 0.00 177.26 175.22 3df1 h VAL 135 N 0.03 0.00 -0.78 2.41 2.07 0.18 -1.94 116.25 118.21 3df1 h VAL 135 Ca -0.52 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.14 3df1 h VAL 135 Cb 1.96 0.00 -0.14 0.00 -1.52 0.00 0.00 31.29 31.59 3df1 h VAL 135 CO -0.02 0.00 -0.30 1.62 0.02 0.00 0.00 177.57 178.89 3df1 h VAL 136 N -0.76 0.13 -0.70 2.57 3.04 -1.61 0.55 116.25 119.47 3df1 h VAL 136 Ca -0.05 0.00 0.07 0.00 -1.01 0.00 0.00 66.70 65.72 3df1 h VAL 136 Cb 0.65 0.13 -0.06 0.00 -2.01 0.00 0.00 31.29 30.00 3df1 h VAL 136 CO -0.04 0.00 0.38 -0.09 -1.01 0.00 0.00 177.57 176.81 3df1 h ARG 137 N -0.06 0.65 -0.49 4.17 2.43 -1.70 0.23 114.38 119.61 3df1 h ARG 137 Ca 0.32 -0.04 -0.12 0.00 -0.81 0.00 0.00 59.98 59.34 3df1 h ARG 137 Cb 0.58 -0.15 -0.02 0.00 -0.42 0.00 0.00 29.97 29.97 3df1 h ARG 137 CO -0.82 0.43 -0.16 0.00 -1.51 0.00 0.00 179.97 177.91 3df1 h ALA 138 N 1.39 0.79 -0.57 2.80 0.00 0.05 -1.23 119.26 122.48 3df1 h ALA 138 Ca 0.33 -0.36 0.02 0.00 0.00 0.00 0.00 54.91 54.89 3df1 h ALA 138 Cb 0.27 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 3df1 h ALA 138 CO -0.22 0.66 0.35 1.15 0.00 0.00 0.00 179.25 181.20 3df1 h THR 139 N 0.84 1.09 -0.26 0.00 2.02 0.14 -2.35 112.91 114.40 3df1 h THR 139 Ca 0.12 -0.24 -0.03 0.00 0.77 0.00 0.00 66.41 67.03 3df1 h THR 139 Cb 0.71 0.32 -0.01 0.00 -1.74 0.00 0.00 68.15 67.43 3df1 h THR 139 CO 0.05 0.13 0.04 0.40 0.37 0.00 0.00 175.52 176.51 3df1 h ILE 140 N 0.71 1.23 -0.93 3.11 2.04 -0.40 -2.96 117.51 120.32 3df1 h ILE 140 Ca 0.22 -0.78 0.18 0.00 1.00 0.00 0.00 64.86 65.48 3df1 h ILE 140 Cb -0.02 1.25 -0.10 0.00 -0.74 0.00 0.00 36.82 37.20 3df1 h ILE 140 CO -0.08 0.25 0.51 -0.78 0.00 0.00 0.00 178.15 178.05 3df1 h ASP 141 N 0.24 0.62 -0.17 1.72 1.82 -0.89 -0.00 116.42 119.76 3df1 h ASP 141 Ca 0.08 0.10 0.03 0.00 -0.39 0.00 0.00 57.03 56.85 3df1 h ASP 141 Cb 0.33 0.00 -0.03 0.00 0.68 0.00 0.00 39.33 40.32 3df1 h ASP 141 CO 0.01 0.21 -0.02 1.23 -1.61 0.00 0.00 179.24 179.06 3df1 h GLY 142 N 0.65 0.14 0.87 -0.78 0.00 -1.26 -2.36 103.07 100.33 3df1 h GLY 142 Ca 0.53 0.03 0.02 0.00 0.00 0.00 0.00 47.33 47.92 3df1 h GLY 142 CO -0.40 -0.04 0.20 1.41 0.00 0.00 0.00 176.54 177.71 3df1 h LEU 143 N 0.03 0.32 -0.60 3.11 3.38 -1.06 -1.84 115.31 118.65 3df1 h LEU 143 Ca 0.08 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.06 3df1 h LEU 143 Cb 0.11 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 40.80 3df1 h LEU 143 CO -0.15 0.23 0.00 -0.62 0.09 0.00 0.00 178.44 177.99 3df1 n GLU 144 N -4.90 0.24 0.00 1.13 1.02 -0.18 -2.82 120.64 115.12 3df1 n GLU 144 Ca 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.15 3df1 n GLU 144 Cb 0.07 -1.07 0.00 0.00 -0.02 0.00 0.00 31.44 30.42 3df1 n GLU 144 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 3df1 n ASN 145 N 0.03 1.31 -4.27 1.62 2.85 -0.72 -5.03 115.26 111.05 3df1 n ASN 145 Ca 0.00 0.00 -0.60 0.00 -0.11 0.00 0.00 54.58 53.87 3df1 n ASN 145 Cb 0.04 0.00 -0.11 0.00 1.24 0.00 0.00 39.78 40.94 3df1 n ASN 145 CO 0.00 0.00 0.00 1.15 -2.11 0.00 0.00 177.26 176.30 3df1 n MET 146 N -2.14 0.00 -2.64 1.20 0.00 -1.05 -4.87 117.12 107.62 3df1 n MET 146 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 57.70 57.34 3df1 n MET 146 Cb 0.22 -1.46 -0.05 0.00 0.00 0.00 0.00 33.22 31.93 3df1 n MET 146 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 175.97 175.17 3df1 s ASN 147 N 5.10 6.98 0.14 3.17 -0.87 -1.26 -4.83 114.94 123.37 3df1 s ASN 147 Ca 1.13 1.95 -0.01 0.00 -1.57 0.00 0.00 52.86 54.36 3df1 s ASN 147 Cb -1.46 -2.58 -0.05 0.00 -0.02 0.00 0.00 41.25 37.14 3df1 s ASN 147 CO 0.68 -0.33 0.33 -0.94 -2.57 0.00 0.00 177.10 174.27 3df1 s SER 148 N -1.60 6.41 0.38 -1.22 1.04 -1.26 -4.72 113.70 112.72 3df1 s SER 148 Ca 0.55 0.41 0.05 0.00 0.48 0.00 0.00 55.95 57.44 3df1 s SER 148 Cb -0.20 -2.01 0.75 0.00 0.10 0.00 0.00 66.02 64.65 3df1 s SER 148 CO 0.26 0.05 2.03 1.55 0.98 0.00 0.00 173.24 178.10 3df1 h PRO 149 N 2.52 0.66 0.00 4.02 0.13 -1.97 0.13 132.00 137.49 3df1 h PRO 149 Ca -0.47 -0.05 -0.05 0.00 -0.87 0.00 0.00 66.00 64.56 3df1 h PRO 149 Cb 1.18 -0.15 -0.01 0.00 0.13 0.00 0.00 31.00 32.15 3df1 h PRO 149 CO 0.71 0.45 -0.26 1.05 -0.23 0.00 0.00 178.00 179.73 3df1 h GLU 150 N 0.68 0.00 0.21 0.86 9.09 -2.00 -2.54 114.58 120.88 3df1 h GLU 150 Ca 0.18 0.00 -0.35 0.00 0.05 0.00 0.00 59.36 59.24 3df1 h GLU 150 Cb -0.05 0.00 0.02 0.00 -1.65 0.00 0.00 28.75 27.06 3df1 h GLU 150 CO -0.04 0.26 -1.68 1.98 0.05 0.00 0.00 179.01 179.58 3df1 h MET 151 N 0.00 0.44 -0.72 1.06 4.05 -1.56 -2.96 114.93 115.24 3df1 h MET 151 Ca -0.00 -0.75 0.06 0.00 -0.28 0.00 0.00 59.70 58.72 3df1 h MET 151 Cb 0.79 0.28 -0.06 0.00 -0.80 0.00 0.00 31.60 31.82 3df1 h MET 151 CO 0.03 1.36 0.42 0.28 0.23 0.00 0.00 176.91 179.23 3df1 h VAL 152 N 0.12 0.99 -0.34 -5.77 2.07 -0.72 0.33 116.25 112.92 3df1 h VAL 152 Ca -0.32 -0.26 -0.02 0.00 0.82 0.00 0.00 66.70 66.91 3df1 h VAL 152 Cb 2.12 0.15 -0.02 0.00 -1.52 0.00 0.00 31.29 32.03 3df1 h VAL 152 CO 0.21 0.14 0.14 0.00 0.02 0.00 0.00 177.57 178.08 3df1 h ALA 153 N 1.36 0.44 0.14 1.67 0.00 -1.56 -2.11 119.26 119.21 3df1 h ALA 153 Ca 0.32 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.11 3df1 h ALA 153 Cb 0.18 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 3df1 h ALA 153 CO -0.18 0.04 -0.12 0.00 0.00 0.00 0.00 179.25 178.99 3df1 h ALA 154 N 0.99 -0.25 -0.33 0.00 0.00 -1.12 0.27 119.26 118.82 3df1 h ALA 154 Ca 0.11 -0.04 0.07 0.00 0.00 0.00 0.00 54.91 55.06 3df1 h ALA 154 Cb 0.18 0.17 -0.08 0.00 0.00 0.00 0.00 17.79 18.05 3df1 h ALA 154 CO -0.01 -0.66 -0.35 -0.22 0.00 0.00 0.00 179.25 178.01 3df1 h LYS 155 N -0.28 -0.30 -1.85 0.00 3.64 -0.25 -1.94 116.57 115.59 3df1 h LYS 155 Ca 0.00 0.02 -0.72 0.00 -1.27 0.00 0.00 60.65 58.68 3df1 h LYS 155 Cb 0.26 0.07 -0.31 0.00 -0.41 0.00 0.00 32.23 31.83 3df1 h LYS 155 CO -0.02 -0.20 0.54 2.89 -2.27 0.00 0.00 179.45 180.39 3df1 n ARG 156 N -5.42 2.95 0.00 1.90 1.85 -0.80 -4.88 116.66 112.26 3df1 n ARG 156 Ca -0.00 -3.81 0.00 0.00 -1.00 0.00 0.00 57.85 53.04 3df1 n ARG 156 Cb 0.34 -2.26 0.00 0.00 -1.05 0.00 0.00 32.46 29.49 3df1 n ARG 156 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3df1 n GLY 157 N -0.53 2.28 3.83 2.89 0.00 0.95 -4.89 105.19 109.72 3df1 n GLY 157 Ca 0.50 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.39 3df1 n GLY 157 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60