#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df3 s LEU 10 N 0.00 4.23 0.22 -1.84 1.43 -1.25 -3.89 118.68 117.58 3df3 s LEU 10 Ca 0.00 -1.22 -0.31 0.00 -1.03 0.00 0.00 54.13 51.58 3df3 s LEU 10 Cb 0.00 -2.46 -0.10 0.00 0.03 0.00 0.00 46.19 43.66 3df3 s LEU 10 CO 0.00 -1.42 1.51 -1.10 0.23 0.00 0.00 176.35 175.56 3df3 s GLN 11 N 4.12 4.23 -0.46 1.70 1.11 0.29 -4.79 119.66 125.86 3df3 s GLN 11 Ca 0.30 2.35 -0.04 0.00 0.01 0.00 0.00 55.36 57.98 3df3 s GLN 11 Cb -0.10 -3.12 0.12 0.00 -1.01 0.00 0.00 33.01 28.90 3df3 s GLN 11 CO 0.04 -0.52 0.28 -1.21 0.01 0.00 0.00 175.29 173.89 3df3 s GLU 12 N 0.28 2.20 -0.21 2.91 2.02 -1.26 -2.41 118.70 122.23 3df3 s GLU 12 Ca 0.64 -1.95 -0.07 0.00 0.02 0.00 0.00 54.97 53.62 3df3 s GLU 12 Cb -0.43 -3.68 -0.03 0.00 0.10 0.00 0.00 34.13 30.08 3df3 s GLU 12 CO 0.38 -1.12 0.05 0.21 0.02 0.00 0.00 175.26 174.81 3df3 s LYS 13 N 0.95 3.79 -0.56 1.61 2.47 -0.75 -5.02 119.74 122.24 3df3 s LYS 13 Ca 0.09 -0.43 -0.21 0.00 -1.56 0.00 0.00 55.97 53.86 3df3 s LYS 13 Cb -0.23 -3.22 0.06 0.00 -1.46 0.00 0.00 37.83 32.98 3df3 s LYS 13 CO -0.03 0.06 0.80 -1.17 0.16 0.00 0.00 175.35 175.17 3df3 s LEU 14 N 0.93 4.61 0.02 5.43 1.98 -1.26 -1.65 118.68 128.74 3df3 s LEU 14 Ca 0.03 -0.78 -0.08 0.00 -2.89 0.00 0.00 54.13 50.41 3df3 s LEU 14 Cb -0.14 -2.56 -0.04 0.00 0.66 0.00 0.00 46.19 44.11 3df3 s LEU 14 CO 0.03 -1.12 1.12 0.40 -1.89 0.00 0.00 176.35 174.88 3df3 h ILE 15 N 5.94 0.00 -1.74 6.68 2.04 -1.70 -3.49 117.51 125.24 3df3 h ILE 15 Ca -0.27 0.00 0.24 0.00 1.00 0.00 0.00 64.86 65.82 3df3 h ILE 15 Cb 1.08 0.00 -0.15 0.00 -0.74 0.00 0.00 36.82 37.02 3df3 h ILE 15 CO 1.06 0.00 0.71 0.00 0.00 0.00 0.00 178.15 179.92 3df3 s ALA 16 N -3.76 -2.01 0.06 1.87 0.00 -1.02 -5.01 121.76 111.89 3df3 s ALA 16 Ca -0.04 1.02 0.07 0.00 0.00 0.00 0.00 51.96 53.01 3df3 s ALA 16 Cb 0.01 0.23 -0.03 0.00 0.00 0.00 0.00 23.12 23.33 3df3 s ALA 16 CO 0.13 -0.81 -0.19 0.54 0.00 0.00 0.00 175.76 175.43 3df3 s VAL 17 N -2.68 1.56 0.23 0.00 0.11 -1.26 -1.19 120.40 117.18 3df3 s VAL 17 Ca 0.10 -1.24 0.12 0.00 -2.93 0.00 0.00 61.98 58.03 3df3 s VAL 17 Cb 0.01 -1.38 -0.05 0.00 -1.53 0.00 0.00 36.38 33.43 3df3 s VAL 17 CO -0.04 0.10 -0.21 0.20 -3.33 0.00 0.00 175.10 171.81 3df3 s ASN 18 N -1.34 3.55 0.00 3.54 0.02 0.88 -4.99 114.94 116.60 3df3 s ASN 18 Ca 0.06 -0.93 0.00 0.00 -1.02 0.00 0.00 52.86 50.97 3df3 s ASN 18 Cb -0.09 -0.30 0.00 0.00 0.02 0.00 0.00 41.25 40.88 3df3 s ASN 18 CO 0.02 0.08 0.22 -1.14 0.02 0.00 0.00 177.10 176.30 3df3 n ARG 19 N -0.17 0.00 -0.77 -0.60 3.00 -1.26 -2.05 116.66 114.80 3df3 n ARG 19 Ca -0.09 0.45 0.00 0.00 -0.00 0.00 0.00 57.85 58.21 3df3 n ARG 19 Cb 0.58 -1.06 -0.00 0.00 0.00 0.00 0.00 32.46 31.97 3df3 n ARG 19 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 3df3 n VAL 20 N -1.84 -1.40 -3.47 5.15 0.31 -1.26 -2.48 118.33 113.35 3df3 n VAL 20 Ca 0.00 0.71 -0.13 0.00 -0.01 0.00 0.00 64.34 64.91 3df3 n VAL 20 Cb 0.00 -1.17 -0.03 0.00 -0.91 0.00 0.00 33.84 31.73 3df3 n VAL 20 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 3df3 s SER 21 N -4.22 -0.53 -0.12 4.52 1.04 -1.26 -2.32 113.70 110.80 3df3 s SER 21 Ca 0.00 0.07 -0.03 0.00 0.48 0.00 0.00 55.95 56.47 3df3 s SER 21 Cb 0.00 0.57 0.05 0.00 0.10 0.00 0.00 66.02 66.74 3df3 s SER 21 CO 0.00 -0.89 0.05 -0.75 0.98 0.00 0.00 173.24 172.63 3df3 s LYS 22 N -3.32 0.32 0.03 4.02 2.20 -0.20 -4.93 119.74 117.85 3df3 s LYS 22 Ca -0.01 -0.03 -0.22 0.00 -0.36 0.00 0.00 55.97 55.35 3df3 s LYS 22 Cb -0.01 -1.42 -0.06 0.00 -1.51 0.00 0.00 37.83 34.84 3df3 s LYS 22 CO -0.09 -0.50 0.67 -0.08 -0.36 0.00 0.00 175.35 174.99 3df3 s THR 23 N 2.03 4.81 0.34 3.43 -1.32 -1.26 0.81 115.64 124.47 3df3 s THR 23 Ca 0.03 1.42 0.04 0.00 -1.21 0.00 0.00 61.69 61.97 3df3 s THR 23 Cb -0.14 -4.01 -0.03 0.00 -1.51 0.00 0.00 72.50 66.80 3df3 s THR 23 CO -0.07 0.40 0.18 0.68 -2.21 0.00 0.00 174.62 173.60 3df3 s VAL 24 N -0.20 0.34 0.23 5.08 -7.23 0.36 -4.92 120.40 114.05 3df3 s VAL 24 Ca 0.34 -2.00 -0.14 0.00 -1.81 0.00 0.00 61.98 58.37 3df3 s VAL 24 Cb -0.19 -2.47 0.28 0.00 0.56 0.00 0.00 36.38 34.56 3df3 s VAL 24 CO 0.20 0.00 1.58 0.07 -0.31 0.00 0.00 175.10 176.64 3df3 h LYS 25 N 2.09 -0.04 -0.06 4.82 2.10 -2.02 0.75 116.57 124.21 3df3 h LYS 25 Ca -0.32 0.00 -0.03 0.00 -2.00 0.00 0.00 60.65 58.30 3df3 h LYS 25 Cb 1.25 0.01 -0.01 0.00 -0.90 0.00 0.00 32.23 32.58 3df3 h LYS 25 CO 0.50 -0.02 -0.11 0.78 -2.00 0.00 0.00 179.45 178.59 3df3 h GLY 26 N -0.04 0.10 0.00 0.07 0.00 -2.01 -3.48 103.07 97.71 3df3 h GLY 26 Ca 0.36 -0.05 0.00 0.00 0.00 0.00 0.00 47.33 47.63 3df3 h GLY 26 CO -0.86 0.05 0.00 0.61 0.00 0.00 0.00 176.54 176.34 3df3 n GLY 27 N -1.09 0.40 3.79 4.60 0.00 0.26 -5.11 105.19 108.04 3df3 n GLY 27 Ca -0.02 -1.62 -0.35 0.00 0.00 0.00 0.00 46.02 44.03 3df3 n GLY 27 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3df3 s ARG 28 N -2.00 4.24 -0.25 1.61 3.00 -1.26 0.14 118.95 124.42 3df3 s ARG 28 Ca 0.00 1.35 0.02 0.00 -1.00 0.00 0.00 55.73 56.11 3df3 s ARG 28 Cb 0.00 -2.46 0.06 0.00 0.00 0.00 0.00 34.95 32.55 3df3 s ARG 28 CO 0.00 -0.05 -0.09 0.42 0.00 0.00 0.00 175.30 175.58 3df3 s ILE 29 N -1.81 1.93 0.18 4.11 1.01 0.24 -4.88 121.20 121.98 3df3 s ILE 29 Ca 0.58 -1.50 -0.31 0.00 0.00 0.00 0.00 60.65 59.43 3df3 s ILE 29 Cb -0.17 -2.11 -0.09 0.00 0.01 0.00 0.00 42.46 40.10 3df3 s ILE 29 CO 0.22 -0.07 1.38 0.72 0.00 0.00 0.00 174.94 177.19 3df3 s PHE 30 N 1.21 3.20 0.00 3.97 -0.12 -1.26 -1.04 117.98 123.93 3df3 s PHE 30 Ca -0.08 1.05 0.00 0.00 -0.05 0.00 0.00 56.93 57.86 3df3 s PHE 30 Cb -0.20 -3.69 0.00 0.00 -0.63 0.00 0.00 43.02 38.50 3df3 s PHE 30 CO -0.06 -2.30 0.00 0.45 -0.05 0.00 0.00 175.22 173.26 3df3 n SER 31 N 3.11 0.95 -3.53 1.98 2.88 -0.98 -4.92 113.62 113.10 3df3 n SER 31 Ca 0.09 -0.51 -0.17 0.00 -1.33 0.00 0.00 58.87 56.95 3df3 n SER 31 Cb 0.42 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.82 3df3 n SER 31 CO 0.00 0.00 0.00 -0.36 -1.23 0.00 0.00 175.04 173.45 3df3 s PHE 32 N -0.80 -0.61 -0.07 0.66 0.08 -0.70 -4.46 117.98 112.08 3df3 s PHE 32 Ca 0.00 0.98 -0.05 0.00 0.12 0.00 0.00 56.93 57.98 3df3 s PHE 32 Cb 0.00 0.40 0.03 0.00 -0.57 0.00 0.00 43.02 42.88 3df3 s PHE 32 CO 0.00 -0.62 0.17 0.95 -0.10 0.00 0.00 175.22 175.62 3df3 s THR 33 N -1.46 -0.02 -0.08 0.64 -4.23 -0.87 -2.20 115.64 107.42 3df3 s THR 33 Ca -0.10 0.08 -0.00 0.00 -1.18 0.00 0.00 61.69 60.49 3df3 s THR 33 Cb -0.00 -0.26 0.02 0.00 1.34 0.00 0.00 72.50 73.61 3df3 s THR 33 CO 0.07 0.03 -0.04 0.00 -0.54 0.00 0.00 174.62 174.15 3df3 s ALA 34 N 0.63 0.91 -0.27 3.99 0.00 0.01 -0.09 121.76 126.95 3df3 s ALA 34 Ca -0.04 -0.25 -0.10 0.00 0.00 0.00 0.00 51.96 51.56 3df3 s ALA 34 Cb -0.06 -0.72 -0.05 0.00 0.00 0.00 0.00 23.12 22.29 3df3 s ALA 34 CO -0.03 -0.33 0.16 -1.17 0.00 0.00 0.00 175.76 174.39 3df3 s LEU 35 N 1.61 3.94 0.03 0.00 2.96 -0.33 -2.60 118.68 124.29 3df3 s LEU 35 Ca 0.01 -0.02 0.01 0.00 -0.22 0.00 0.00 54.13 53.91 3df3 s LEU 35 Cb -0.13 -2.08 -0.02 0.00 0.50 0.00 0.00 46.19 44.46 3df3 s LEU 35 CO -0.05 -0.02 -0.05 0.28 -1.32 0.00 0.00 176.35 175.19 3df3 s THR 36 N 1.57 0.31 0.04 3.68 -1.32 -1.16 -1.75 115.64 117.00 3df3 s THR 36 Ca 0.07 -0.87 0.07 0.00 -1.21 0.00 0.00 61.69 59.75 3df3 s THR 36 Cb -0.15 -0.40 -0.03 0.00 -1.51 0.00 0.00 72.50 70.41 3df3 s THR 36 CO 0.08 -0.37 -0.17 0.68 -2.21 0.00 0.00 174.62 172.63 3df3 s VAL 37 N -1.23 2.85 -0.21 5.08 -7.23 -0.66 -2.39 120.40 116.61 3df3 s VAL 37 Ca -0.11 -1.16 -0.04 0.00 -1.81 0.00 0.00 61.98 58.86 3df3 s VAL 37 Cb -0.09 -2.20 0.07 0.00 0.56 0.00 0.00 36.38 34.72 3df3 s VAL 37 CO -0.00 0.34 0.10 -0.69 -0.31 0.00 0.00 175.10 174.54 3df3 s VAL 38 N -0.93 -0.03 0.39 1.32 1.01 -0.79 -1.82 120.40 119.56 3df3 s VAL 38 Ca 0.15 -0.41 0.08 0.00 0.00 0.00 0.00 61.98 61.80 3df3 s VAL 38 Cb -0.11 -0.76 -0.05 0.00 0.00 0.00 0.00 36.38 35.46 3df3 s VAL 38 CO 0.05 -0.43 0.12 -0.83 0.00 0.00 0.00 175.10 174.02 3df3 s GLY 39 N 2.10 2.24 0.00 4.51 0.00 -1.01 0.96 107.32 116.11 3df3 s GLY 39 Ca 0.04 -2.05 0.27 0.00 0.00 0.00 0.00 44.72 42.97 3df3 s GLY 39 CO -0.18 -1.90 1.61 2.09 0.00 0.00 0.00 173.10 174.71 3df3 n ASP 40 N -1.14 0.45 -0.26 1.64 5.75 0.49 0.11 116.55 123.58 3df3 n ASP 40 Ca -0.02 -0.20 -0.03 0.00 -0.01 0.00 0.00 54.79 54.52 3df3 n ASP 40 Cb 0.64 0.03 -0.01 0.00 -1.03 0.00 0.00 41.12 40.74 3df3 n ASP 40 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3df3 n GLY 41 N 1.45 0.63 0.00 6.12 0.00 0.15 -4.18 105.19 109.36 3df3 n GLY 41 Ca 0.08 -0.92 0.00 0.00 0.00 0.00 0.00 46.02 45.17 3df3 n GLY 41 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3df3 n ASN 42 N 1.46 0.00 0.00 1.61 5.15 -1.17 -3.98 115.26 118.34 3df3 n ASN 42 Ca -0.03 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.95 3df3 n ASN 42 Cb 0.11 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.36 3df3 n ASN 42 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3df3 n GLY 43 N -0.13 -0.90 3.78 8.20 0.00 -1.25 -4.81 105.19 110.09 3df3 n GLY 43 Ca 0.00 0.30 -0.34 0.00 0.00 0.00 0.00 46.02 45.99 3df3 n GLY 43 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3df3 s ARG 44 N 0.00 3.27 -0.03 1.61 3.00 -1.23 -3.22 118.95 122.36 3df3 s ARG 44 Ca 0.00 1.43 -0.06 0.00 0.00 0.00 0.00 55.73 57.10 3df3 s ARG 44 Cb 0.00 -2.01 0.01 0.00 0.00 0.00 0.00 34.95 32.95 3df3 s ARG 44 CO 0.00 -0.88 0.15 0.14 0.00 0.00 0.00 175.30 174.71 3df3 s VAL 45 N -2.09 0.04 0.44 3.52 -7.23 -0.88 -0.38 120.40 113.81 3df3 s VAL 45 Ca 0.68 -0.33 0.06 0.00 -1.81 0.00 0.00 61.98 60.58 3df3 s VAL 45 Cb -0.20 -0.32 -0.05 0.00 0.56 0.00 0.00 36.38 36.36 3df3 s VAL 45 CO 0.32 -0.18 0.06 -0.83 -0.31 0.00 0.00 175.10 174.15 3df3 s GLY 46 N -0.61 2.59 -0.36 2.32 0.00 0.27 -2.48 107.32 109.05 3df3 s GLY 46 Ca -0.07 -1.79 0.11 0.00 0.00 0.00 0.00 44.72 42.96 3df3 s GLY 46 CO 0.01 -2.08 1.44 1.97 0.00 0.00 0.00 173.10 174.44 3df3 n PHE 47 N -1.12 -2.16 -1.74 1.90 -1.74 -1.26 -1.88 117.46 109.46 3df3 n PHE 47 Ca -0.07 -1.74 -0.42 0.00 -0.56 0.00 0.00 57.45 54.65 3df3 n PHE 47 Cb 0.66 1.56 -0.03 0.00 1.52 0.00 0.00 39.48 43.19 3df3 n PHE 47 CO 0.00 0.00 0.00 0.20 -0.56 0.00 0.00 176.76 176.40 3df3 s GLY 48 N -1.11 1.33 -0.56 4.97 0.00 -1.00 -4.72 107.32 106.22 3df3 s GLY 48 Ca 0.14 1.47 -0.04 0.00 0.00 0.00 0.00 44.72 46.29 3df3 s GLY 48 CO -0.11 3.06 0.38 -0.47 0.00 0.00 0.00 173.10 175.96 3df3 s TYR 49 N 2.35 3.48 0.21 1.90 5.04 -1.26 -3.00 117.35 126.07 3df3 s TYR 49 Ca 0.79 -2.51 0.06 0.00 -2.44 0.00 0.00 57.07 52.96 3df3 s TYR 49 Cb -0.46 -3.27 -0.04 0.00 0.35 0.00 0.00 41.96 38.55 3df3 s TYR 49 CO 0.35 -0.90 0.21 0.20 -1.34 0.00 0.00 175.55 174.07 3df3 s GLY 50 N 1.28 1.50 -0.05 8.97 0.00 -1.07 -4.94 107.32 113.02 3df3 s GLY 50 Ca 0.13 -1.29 -0.04 0.00 0.00 0.00 0.00 44.72 43.52 3df3 s GLY 50 CO -0.04 -1.32 0.12 -1.59 0.00 0.00 0.00 173.10 170.27 3df3 s LYS 51 N -3.57 0.12 0.30 2.90 -2.85 -1.26 -0.81 119.74 114.57 3df3 s LYS 51 Ca 0.33 0.21 0.04 0.00 -1.00 0.00 0.00 55.97 55.54 3df3 s LYS 51 Cb -0.09 0.00 -0.03 0.00 -2.06 0.00 0.00 37.83 35.65 3df3 s LYS 51 CO 0.25 -0.05 0.20 0.00 0.10 0.00 0.00 175.35 175.85 3df3 s ALA 52 N 0.34 1.84 -2.01 0.59 0.00 -0.93 -4.81 121.76 116.77 3df3 s ALA 52 Ca -0.02 -1.84 0.06 0.00 0.00 0.00 0.00 51.96 50.16 3df3 s ALA 52 Cb -0.04 1.31 0.25 0.00 0.00 0.00 0.00 23.12 24.64 3df3 s ALA 52 CO -0.01 -0.58 1.18 -2.13 0.00 0.00 0.00 175.76 174.22 3df3 n ARG 53 N -0.57 1.23 -4.11 0.00 0.63 -1.26 -1.72 116.66 110.87 3df3 n ARG 53 Ca 0.03 -0.36 -0.18 0.00 -0.92 0.00 0.00 57.85 56.43 3df3 n ARG 53 Cb 0.64 -1.12 -0.16 0.00 0.45 0.00 0.00 32.46 32.27 3df3 n ARG 53 CO 0.00 0.00 0.00 -1.21 -2.51 0.00 0.00 177.63 173.91 3df3 s GLU 54 N -1.87 0.54 0.28 -0.14 2.02 -1.26 -4.80 118.70 113.46 3df3 s GLU 54 Ca 0.11 -0.09 -0.04 0.00 0.02 0.00 0.00 54.97 54.96 3df3 s GLU 54 Cb 0.05 -0.58 0.55 0.00 0.10 0.00 0.00 34.13 34.26 3df3 s GLU 54 CO 0.08 -0.02 1.59 0.28 0.02 0.00 0.00 175.26 177.21 3df3 h VAL 55 N 5.75 0.12 0.30 2.63 2.07 -1.93 -2.00 116.25 123.20 3df3 h VAL 55 Ca -0.36 -0.01 -0.01 0.00 0.82 0.00 0.00 66.70 67.14 3df3 h VAL 55 Cb 1.16 0.09 0.00 0.00 -1.52 0.00 0.00 31.29 31.02 3df3 h VAL 55 CO 0.49 0.01 -0.14 1.55 0.02 0.00 0.00 177.57 179.49 3df3 h PRO 56 N 0.03 -0.39 -0.89 1.57 0.13 -1.96 -3.34 132.00 127.15 3df3 h PRO 56 Ca 0.50 0.03 0.17 0.00 -0.87 0.00 0.00 66.00 65.83 3df3 h PRO 56 Cb 0.90 0.09 -0.17 0.00 0.13 0.00 0.00 31.00 31.96 3df3 h PRO 56 CO -0.87 -0.24 -0.24 0.00 -0.23 0.00 0.00 178.00 176.42 3df3 n ALA 57 N -2.74 0.18 -0.16 -0.56 0.00 -1.04 0.02 120.51 116.21 3df3 n ALA 57 Ca -0.05 0.97 -0.03 0.00 0.00 0.00 0.00 53.44 54.32 3df3 n ALA 57 Cb 0.17 -0.57 0.03 0.00 0.00 0.00 0.00 19.45 19.08 3df3 n ALA 57 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3df3 h ALA 58 N 1.72 0.25 0.26 0.00 0.00 -1.51 -1.59 119.26 118.40 3df3 h ALA 58 Ca 0.41 0.18 -0.01 0.00 0.00 0.00 0.00 54.91 55.50 3df3 h ALA 58 Cb 0.64 0.45 0.00 0.00 0.00 0.00 0.00 17.79 18.88 3df3 h ALA 58 CO -0.91 -0.49 -0.13 0.82 0.00 0.00 0.00 179.25 178.54 3df3 h ILE 59 N -0.05 0.77 -0.70 0.00 2.04 -0.52 0.33 117.51 119.38 3df3 h ILE 59 Ca 0.24 -0.23 0.14 0.00 1.00 0.00 0.00 64.86 66.01 3df3 h ILE 59 Cb 0.41 0.91 -0.13 0.00 -0.74 0.00 0.00 36.82 37.27 3df3 h ILE 59 CO -0.53 0.05 -0.14 -0.61 0.00 0.00 0.00 178.15 176.92 3df3 h GLN 60 N -0.47 0.02 0.01 2.37 5.75 -0.81 0.31 115.11 122.30 3df3 h GLN 60 Ca -0.04 -0.00 -0.23 0.00 -0.15 0.00 0.00 58.65 58.23 3df3 h GLN 60 Cb 0.35 -0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.90 3df3 h GLN 60 CO 0.06 0.01 -0.97 1.57 -2.65 0.00 0.00 178.83 176.85 3df3 h LYS 61 N 0.02 0.41 -0.30 1.69 2.10 -1.24 -3.01 116.57 116.23 3df3 h LYS 61 Ca 0.34 -0.46 0.04 0.00 -2.00 0.00 0.00 60.65 58.58 3df3 h LYS 61 Cb 0.54 0.14 -0.04 0.00 -0.90 0.00 0.00 32.23 31.97 3df3 h LYS 61 CO -0.70 1.13 0.06 0.00 -2.00 0.00 0.00 179.45 177.93 3df3 h ALA 62 N 0.71 0.32 -0.80 0.07 0.00 0.18 -0.47 119.26 119.27 3df3 h ALA 62 Ca -0.09 0.06 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 3df3 h ALA 62 Cb 1.62 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 19.44 3df3 h ALA 62 CO 0.17 -0.35 0.33 0.52 0.00 0.00 0.00 179.25 179.92 3df3 h MET 63 N 0.17 1.18 -0.51 0.00 2.86 -0.55 -1.41 114.93 116.67 3df3 h MET 63 Ca 0.14 -0.20 0.08 0.00 -2.06 0.00 0.00 59.70 57.66 3df3 h MET 63 Cb 0.15 -0.20 -0.07 0.00 0.06 0.00 0.00 31.60 31.55 3df3 h MET 63 CO -0.19 0.94 0.11 1.49 1.06 0.00 0.00 176.91 180.33 3df3 h GLU 64 N 1.15 0.24 -0.79 1.72 4.57 -1.17 0.44 114.58 120.75 3df3 h GLU 64 Ca 0.27 -0.01 0.03 0.00 -1.18 0.00 0.00 59.36 58.46 3df3 h GLU 64 Cb 0.19 -0.06 -0.04 0.00 -0.16 0.00 0.00 28.75 28.69 3df3 h GLU 64 CO -0.02 0.16 0.52 0.87 -1.18 0.00 0.00 179.01 179.36 3df3 h LYS 65 N 0.25 0.97 0.44 1.92 1.79 -0.43 -2.93 116.57 118.59 3df3 h LYS 65 Ca 0.25 -0.06 -0.02 0.00 -2.18 0.00 0.00 60.65 58.64 3df3 h LYS 65 Cb 0.34 -0.22 0.00 0.00 -1.58 0.00 0.00 32.23 30.77 3df3 h LYS 65 CO -0.32 0.64 -0.21 0.00 -1.08 0.00 0.00 179.45 178.48 3df3 h ALA 66 N 1.53 -0.59 -1.00 3.86 0.00 0.65 -3.17 119.26 120.54 3df3 h ALA 66 Ca 0.31 -0.19 0.29 0.00 0.00 0.00 0.00 54.91 55.32 3df3 h ALA 66 Cb -0.01 0.23 -0.14 0.00 0.00 0.00 0.00 17.79 17.87 3df3 h ALA 66 CO -0.08 -0.66 0.56 0.00 0.00 0.00 0.00 179.25 179.07 3df3 h ARG 67 N -0.94 0.39 -6.26 0.00 3.08 -0.25 -3.39 114.38 107.01 3df3 h ARG 67 Ca -0.06 -0.02 -0.57 0.00 0.07 0.00 0.00 59.98 59.40 3df3 h ARG 67 Cb 0.57 -0.09 -0.04 0.00 0.08 0.00 0.00 29.97 30.49 3df3 h ARG 67 CO 0.10 0.26 -0.09 1.03 -1.07 0.00 0.00 179.97 180.20 3df3 s ARG 68 N -5.71 4.02 -0.33 0.04 1.81 -1.11 -4.57 118.95 113.09 3df3 s ARG 68 Ca -0.10 0.54 -0.04 0.00 -1.72 0.00 0.00 55.73 54.40 3df3 s ARG 68 Cb 0.29 -3.04 0.00 0.00 -0.45 0.00 0.00 34.95 31.75 3df3 s ARG 68 CO 0.79 0.54 0.36 0.09 -0.68 0.00 0.00 175.30 176.41 3df3 n ASN 69 N 1.14 -5.26 -0.55 0.23 4.13 -1.26 -4.83 115.26 108.86 3df3 n ASN 69 Ca -0.08 0.11 0.00 0.00 1.68 0.00 0.00 54.58 56.30 3df3 n ASN 69 Cb 0.52 -3.42 0.00 0.00 -1.54 0.00 0.00 39.78 35.34 3df3 n ASN 69 CO 0.00 0.00 0.00 0.23 0.28 0.00 0.00 177.26 177.77 3df3 n MET 70 N -0.97 2.87 -3.68 3.52 2.81 -1.26 -4.69 117.12 115.72 3df3 n MET 70 Ca 0.03 0.00 -0.10 0.00 -1.81 0.00 0.00 57.70 55.82 3df3 n MET 70 Cb 0.39 0.00 -0.10 0.00 -0.71 0.00 0.00 33.22 32.80 3df3 n MET 70 CO 0.00 0.00 0.00 0.96 1.51 0.00 0.00 175.97 178.44 3df3 s ILE 71 N 1.19 -0.22 -0.09 2.02 -4.36 -1.04 -4.90 121.20 113.80 3df3 s ILE 71 Ca 0.00 0.12 -0.21 0.00 -0.26 0.00 0.00 60.65 60.30 3df3 s ILE 71 Cb 0.00 -0.63 -0.04 0.00 1.25 0.00 0.00 42.46 43.04 3df3 s ILE 71 CO 0.00 0.05 0.61 0.21 0.24 0.00 0.00 174.94 176.05 3df3 s ASN 72 N 1.80 6.87 -0.04 4.36 3.04 -1.26 -2.08 114.94 127.62 3df3 s ASN 72 Ca -0.07 1.04 0.04 0.00 0.04 0.00 0.00 52.86 53.91 3df3 s ASN 72 Cb -0.09 -2.36 -0.00 0.00 -1.54 0.00 0.00 41.25 37.25 3df3 s ASN 72 CO -0.13 -0.06 -0.16 -0.69 -3.04 0.00 0.00 177.10 173.02 3df3 s VAL 73 N 0.70 1.33 -0.41 -5.21 1.01 -1.20 -4.91 120.40 111.70 3df3 s VAL 73 Ca 0.33 -0.65 -0.29 0.00 0.00 0.00 0.00 61.98 61.37 3df3 s VAL 73 Cb -0.17 -1.15 0.00 0.00 0.00 0.00 0.00 36.38 35.07 3df3 s VAL 73 CO 0.15 0.39 1.51 0.00 0.00 0.00 0.00 175.10 177.15 3df3 s ALA 74 N 0.13 2.96 -0.30 5.51 0.00 -1.26 -4.72 121.76 124.07 3df3 s ALA 74 Ca -0.05 -0.13 -0.00 0.00 0.00 0.00 0.00 51.96 51.78 3df3 s ALA 74 Cb -0.12 -3.99 0.06 0.00 0.00 0.00 0.00 23.12 19.08 3df3 s ALA 74 CO 0.02 -2.55 -0.01 -0.51 0.00 0.00 0.00 175.76 172.72 3df3 s LEU 75 N 5.94 3.95 -0.67 0.00 1.43 -1.26 -4.55 118.68 123.52 3df3 s LEU 75 Ca 0.65 -1.42 -0.26 0.00 -1.03 0.00 0.00 54.13 52.07 3df3 s LEU 75 Cb -0.15 -1.68 -0.06 0.00 0.03 0.00 0.00 46.19 44.33 3df3 s LEU 75 CO 0.32 -0.27 2.15 0.21 0.23 0.00 0.00 176.35 178.98 3df3 s ASN 76 N 1.24 4.72 1.16 2.29 2.47 -1.22 -4.72 114.94 120.88 3df3 s ASN 76 Ca -0.04 0.29 0.00 0.00 0.42 0.00 0.00 52.86 53.53 3df3 s ASN 76 Cb -0.20 -2.53 0.00 0.00 -1.45 0.00 0.00 41.25 37.07 3df3 s ASN 76 CO -0.03 -2.90 0.00 -3.20 -3.72 0.00 0.00 177.10 167.26 3df3 n ASN 77 N 15.10 0.00 -1.82 -4.21 2.85 -1.26 -2.63 115.26 123.29 3df3 n ASN 77 Ca 0.34 0.00 -0.09 0.00 -0.11 0.00 0.00 54.58 54.72 3df3 n ASN 77 Cb 0.50 0.00 0.21 0.00 1.24 0.00 0.00 39.78 41.73 3df3 n ASN 77 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 3df3 n GLY 78 N 0.00 3.45 0.00 8.20 0.00 -1.26 -4.89 105.19 110.69 3df3 n GLY 78 Ca 0.00 -0.80 0.00 0.00 0.00 0.00 0.00 46.02 45.22 3df3 n GLY 78 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 3df3 n THR 79 N -0.29 0.00 -3.97 2.61 5.66 -1.08 -0.61 114.28 116.59 3df3 n THR 79 Ca 0.37 0.00 -0.28 0.00 -3.05 0.00 0.00 64.05 61.09 3df3 n THR 79 Cb 1.26 0.00 -0.04 0.00 -1.55 0.00 0.00 70.33 70.00 3df3 n THR 79 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 175.07 171.26 3df3 s LEU 80 N 0.00 4.19 0.42 1.09 1.43 -1.26 -3.42 118.68 121.13 3df3 s LEU 80 Ca 0.00 0.12 0.08 0.00 -1.03 0.00 0.00 54.13 53.31 3df3 s LEU 80 Cb 0.00 -2.79 0.89 0.00 0.03 0.00 0.00 46.19 44.32 3df3 s LEU 80 CO 0.00 0.10 2.04 -0.61 0.23 0.00 0.00 176.35 178.11 3df3 h GLN 81 N 2.58 0.42 -1.55 1.70 5.75 -1.87 -3.43 115.11 118.71 3df3 h GLN 81 Ca -0.47 -0.04 0.29 0.00 -0.15 0.00 0.00 58.65 58.28 3df3 h GLN 81 Cb 1.18 -0.09 -0.13 0.00 1.07 0.00 0.00 27.48 29.51 3df3 h GLN 81 CO 0.69 0.32 0.79 -3.38 -2.65 0.00 0.00 178.83 174.60 3df3 s HIS 82 N -5.29 -0.08 0.11 3.99 -3.43 -1.26 -5.00 115.29 104.32 3df3 s HIS 82 Ca -0.07 -0.03 -0.31 0.00 -0.80 0.00 0.00 55.06 53.84 3df3 s HIS 82 Cb 0.17 0.55 -0.08 0.00 -1.43 0.00 0.00 32.58 31.78 3df3 s HIS 82 CO 0.73 -0.31 1.46 -1.25 -2.00 0.00 0.00 174.74 173.36 3df3 s PRO 83 N -2.52 4.28 0.49 -0.38 0.04 -1.26 -4.58 135.00 131.07 3df3 s PRO 83 Ca 0.13 2.16 0.02 0.00 0.04 0.00 0.00 61.00 63.34 3df3 s PRO 83 Cb 0.03 -3.30 -0.01 0.00 0.04 0.00 0.00 34.50 31.26 3df3 s PRO 83 CO -0.04 -0.52 0.04 0.14 0.04 0.00 0.00 177.00 176.66 3df3 s VAL 84 N 1.41 0.95 -0.45 -0.36 -7.23 0.54 -4.94 120.40 110.32 3df3 s VAL 84 Ca 0.67 -2.00 0.06 0.00 -1.81 0.00 0.00 61.98 58.89 3df3 s VAL 84 Cb -0.38 -2.16 0.18 0.00 0.56 0.00 0.00 36.38 34.58 3df3 s VAL 84 CO 0.30 0.00 0.55 -0.75 -0.31 0.00 0.00 175.10 174.90 3df3 s LYS 85 N -3.83 0.93 0.72 4.82 2.20 -1.26 0.31 119.74 123.62 3df3 s LYS 85 Ca 0.09 -1.21 -0.11 0.00 -0.36 0.00 0.00 55.97 54.38 3df3 s LYS 85 Cb 0.01 -0.50 0.02 0.00 -1.51 0.00 0.00 37.83 35.85 3df3 s LYS 85 CO 0.05 -1.31 1.09 0.20 -0.36 0.00 0.00 175.35 175.02 3df3 s GLY 86 N 0.87 1.63 0.17 5.54 0.00 -0.62 -4.79 107.32 110.14 3df3 s GLY 86 Ca 0.27 -0.24 -0.21 0.00 0.00 0.00 0.00 44.72 44.54 3df3 s GLY 86 CO -0.09 0.13 0.57 0.54 0.00 0.00 0.00 173.10 174.26 3df3 s VAL 87 N -3.26 0.01 -0.27 1.40 0.11 -1.25 0.41 120.40 117.55 3df3 s VAL 87 Ca 0.58 -0.28 -0.26 0.00 -2.93 0.00 0.00 61.98 59.09 3df3 s VAL 87 Cb -0.12 -1.20 0.16 0.00 -1.53 0.00 0.00 36.38 33.69 3df3 s VAL 87 CO 0.53 -0.06 1.23 -2.28 -3.33 0.00 0.00 175.10 171.18 3df3 s HIS 88 N -3.79 -0.25 0.00 1.54 2.46 -0.94 -4.65 115.29 109.66 3df3 s HIS 88 Ca 0.03 0.57 0.00 0.00 0.47 0.00 0.00 55.06 56.13 3df3 s HIS 88 Cb -0.01 0.44 0.00 0.00 -0.13 0.00 0.00 32.58 32.87 3df3 s HIS 88 CO -0.10 -0.14 0.00 2.41 -2.47 0.00 0.00 174.74 174.44 3df3 n THR 89 N 1.59 0.00 -1.83 0.89 -1.04 -1.26 -0.79 114.28 111.84 3df3 n THR 89 Ca -0.10 0.00 0.05 0.00 -2.04 0.00 0.00 64.05 61.96 3df3 n THR 89 Cb 0.57 0.00 0.11 0.00 -1.82 0.00 0.00 70.33 69.19 3df3 n THR 89 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3df3 n GLY 90 N 0.00 3.15 3.09 3.41 0.00 -1.26 -5.00 105.19 108.58 3df3 n GLY 90 Ca 0.00 -0.94 -0.33 0.00 0.00 0.00 0.00 46.02 44.75 3df3 n GLY 90 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3df3 s SER 91 N -2.46 4.70 -0.31 1.61 0.15 0.03 0.11 113.70 117.53 3df3 s SER 91 Ca 0.30 -1.57 -0.18 0.00 0.70 0.00 0.00 55.95 55.20 3df3 s SER 91 Cb 0.30 -1.63 -0.01 0.00 -1.71 0.00 0.00 66.02 62.96 3df3 s SER 91 CO -0.07 -0.28 0.50 -0.13 1.20 0.00 0.00 173.24 174.47 3df3 s ARG 92 N 1.10 3.81 0.02 5.44 1.81 -0.85 -2.22 118.95 128.06 3df3 s ARG 92 Ca -0.03 0.03 0.04 0.00 -1.72 0.00 0.00 55.73 54.05 3df3 s ARG 92 Cb -0.20 -3.74 -0.03 0.00 -0.45 0.00 0.00 34.95 30.52 3df3 s ARG 92 CO -0.04 -0.51 -0.06 0.08 -0.68 0.00 0.00 175.30 174.08 3df3 s VAL 93 N 2.35 3.68 -0.13 3.52 1.01 0.17 0.83 120.40 131.82 3df3 s VAL 93 Ca 0.19 -0.82 -0.00 0.00 0.00 0.00 0.00 61.98 61.35 3df3 s VAL 93 Cb -0.15 -2.62 0.03 0.00 0.00 0.00 0.00 36.38 33.63 3df3 s VAL 93 CO 0.12 0.35 -0.07 0.12 0.00 0.00 0.00 175.10 175.62 3df3 s PHE 94 N -1.04 1.58 0.10 5.22 2.19 0.16 -1.58 117.98 124.61 3df3 s PHE 94 Ca 0.18 -0.85 0.06 0.00 0.33 0.00 0.00 56.93 56.64 3df3 s PHE 94 Cb -0.11 -1.28 -0.04 0.00 -1.31 0.00 0.00 43.02 40.28 3df3 s PHE 94 CO 0.09 -0.55 -0.04 1.41 1.83 0.00 0.00 175.22 177.96 3df3 s MET 95 N 1.68 2.38 -0.24 10.12 1.75 0.15 0.49 119.30 135.63 3df3 s MET 95 Ca 0.04 -0.92 -0.16 0.00 -1.25 0.00 0.00 55.69 53.40 3df3 s MET 95 Cb -0.13 -2.44 0.07 0.00 2.84 0.00 0.00 34.83 35.16 3df3 s MET 95 CO -0.08 0.52 0.59 -1.14 -0.65 0.00 0.00 175.02 174.26 3df3 s GLN 96 N -2.32 0.63 0.35 4.11 0.74 -1.26 -0.34 119.66 121.57 3df3 s GLN 96 Ca 0.24 1.00 -0.28 0.00 0.05 0.00 0.00 55.36 56.37 3df3 s GLN 96 Cb -0.11 0.16 -0.10 0.00 1.10 0.00 0.00 33.01 34.06 3df3 s GLN 96 CO 0.17 -0.13 1.28 -1.25 -0.55 0.00 0.00 175.29 174.81 3df3 s PRO 97 N 1.18 4.27 0.29 1.67 0.04 -1.26 -2.59 135.00 138.59 3df3 s PRO 97 Ca -0.07 2.15 0.11 0.00 0.04 0.00 0.00 61.00 63.23 3df3 s PRO 97 Cb -0.06 -2.98 -0.05 0.00 0.04 0.00 0.00 34.50 31.45 3df3 s PRO 97 CO -0.12 -0.24 -0.17 0.00 0.04 0.00 0.00 177.00 176.51 3df3 s ALA 98 N -1.19 2.74 0.78 8.56 0.00 -0.91 -4.81 121.76 126.92 3df3 s ALA 98 Ca 0.51 -1.91 -0.12 0.00 0.00 0.00 0.00 51.96 50.44 3df3 s ALA 98 Cb -0.38 -0.20 0.06 0.00 0.00 0.00 0.00 23.12 22.61 3df3 s ALA 98 CO 0.50 0.22 1.12 0.45 0.00 0.00 0.00 175.76 178.05 3df3 s SER 99 N -3.52 4.20 0.05 0.00 0.15 -1.26 -4.76 113.70 108.56 3df3 s SER 99 Ca 0.30 2.01 -0.30 0.00 0.70 0.00 0.00 55.95 58.66 3df3 s SER 99 Cb -0.03 -2.55 -0.08 0.00 -1.71 0.00 0.00 66.02 61.65 3df3 s SER 99 CO 0.15 -2.24 1.77 -1.61 1.20 0.00 0.00 173.24 172.50 3df3 s GLU 100 N -4.56 4.17 0.00 5.44 2.02 -1.26 -2.00 118.70 122.51 3df3 s GLU 100 Ca 0.65 2.43 0.00 0.00 0.02 0.00 0.00 54.97 58.07 3df3 s GLU 100 Cb -0.21 -3.81 0.00 0.00 0.10 0.00 0.00 34.13 30.22 3df3 s GLU 100 CO 0.52 -0.83 0.00 0.41 0.02 0.00 0.00 175.26 175.38 3df3 n GLY 101 N 4.20 1.78 0.28 -1.39 0.00 -1.26 -4.93 105.19 103.88 3df3 n GLY 101 Ca 0.17 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.35 3df3 n GLY 101 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3df3 h THR 102 N 0.00 0.38 -0.38 2.61 2.02 -1.75 -3.49 112.91 112.30 3df3 h THR 102 Ca 0.00 -0.38 0.04 0.00 0.77 0.00 0.00 66.41 66.84 3df3 h THR 102 Cb 0.00 1.27 -0.01 0.00 -1.74 0.00 0.00 68.15 67.67 3df3 h THR 102 CO 0.00 0.07 -0.09 0.61 0.37 0.00 0.00 175.52 176.48 3df3 n GLY 103 N -0.71 -1.81 3.88 2.16 0.00 -1.26 -4.88 105.19 102.57 3df3 n GLY 103 Ca -0.02 -1.47 -0.36 0.00 0.00 0.00 0.00 46.02 44.18 3df3 n GLY 103 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3df3 s ILE 104 N -1.83 5.29 -0.27 -0.61 2.07 -0.54 -1.72 121.20 123.59 3df3 s ILE 104 Ca 0.00 0.28 -0.02 0.00 -1.41 0.00 0.00 60.65 59.51 3df3 s ILE 104 Cb 0.00 -3.56 0.12 0.00 0.13 0.00 0.00 42.46 39.15 3df3 s ILE 104 CO 0.00 0.44 0.25 0.27 -1.91 0.00 0.00 174.94 173.99 3df3 s ILE 105 N -1.22 -0.33 0.21 2.00 -4.36 -0.47 -4.92 121.20 112.11 3df3 s ILE 105 Ca 0.25 -0.46 -0.11 0.00 -0.26 0.00 0.00 60.65 60.07 3df3 s ILE 105 Cb -0.13 -0.92 -0.01 0.00 1.25 0.00 0.00 42.46 42.65 3df3 s ILE 105 CO 0.13 -0.46 0.40 0.00 0.24 0.00 0.00 174.94 175.26 3df3 s ALA 106 N 2.31 -0.13 0.89 2.27 0.00 -1.26 -3.31 121.76 122.53 3df3 s ALA 106 Ca 0.09 -0.88 -0.13 0.00 0.00 0.00 0.00 51.96 51.04 3df3 s ALA 106 Cb -0.15 1.01 0.06 0.00 0.00 0.00 0.00 23.12 24.05 3df3 s ALA 106 CO -0.29 -0.77 0.75 0.41 0.00 0.00 0.00 175.76 175.86 3df3 n GLY 107 N -0.32 -1.19 0.00 0.00 0.00 -1.26 -4.40 105.19 98.02 3df3 n GLY 107 Ca -0.04 -0.64 0.00 0.00 0.00 0.00 0.00 46.02 45.34 3df3 n GLY 107 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3df3 n GLY 108 N 1.05 -0.20 0.00 -0.02 0.00 -1.26 -0.47 105.19 104.29 3df3 n GLY 108 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 3df3 n GLY 108 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3df3 n ALA 109 N -1.17 2.02 -0.08 4.61 0.00 -1.26 -4.68 120.51 119.95 3df3 n ALA 109 Ca 0.00 -0.01 -0.12 0.00 0.00 0.00 0.00 53.44 53.31 3df3 n ALA 109 Cb 0.02 -0.01 -0.08 0.00 0.00 0.00 0.00 19.45 19.38 3df3 n ALA 109 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 177.50 178.02 3df3 h MET 110 N 0.00 0.00 -0.84 0.00 2.07 -1.07 -3.37 114.93 111.72 3df3 h MET 110 Ca 0.00 0.00 0.21 0.00 -2.07 0.00 0.00 59.70 57.84 3df3 h MET 110 Cb 0.01 0.00 -0.05 0.00 -1.87 0.00 0.00 31.60 29.69 3df3 h MET 110 CO 0.00 0.63 0.58 0.07 1.07 0.00 0.00 176.91 179.26 3df3 h ARG 111 N -1.00 0.21 -0.95 1.72 0.11 -1.61 -2.75 114.38 110.11 3df3 h ARG 111 Ca -0.10 -0.01 0.15 0.00 0.10 0.00 0.00 59.98 60.11 3df3 h ARG 111 Cb 0.81 -0.05 -0.15 0.00 1.11 0.00 0.00 29.97 31.68 3df3 h ARG 111 CO -0.06 0.14 -0.39 0.00 0.10 0.00 0.00 179.97 179.76 3df3 h ALA 112 N 1.61 0.12 -0.03 0.08 0.00 -1.80 0.22 119.26 119.46 3df3 h ALA 112 Ca 0.42 0.26 -0.04 0.00 0.00 0.00 0.00 54.91 55.55 3df3 h ALA 112 Cb 1.32 0.99 0.00 0.00 0.00 0.00 0.00 17.79 20.10 3df3 h ALA 112 CO -0.09 -0.64 -0.14 -0.39 0.00 0.00 0.00 179.25 177.99 3df3 h VAL 113 N -0.02 1.50 -0.66 0.00 -1.51 -1.73 -3.25 116.25 110.58 3df3 h VAL 113 Ca 0.33 -1.66 0.19 0.00 -1.23 0.00 0.00 66.70 64.33 3df3 h VAL 113 Cb 0.59 2.52 -0.03 0.00 -2.13 0.00 0.00 31.29 32.24 3df3 h VAL 113 CO -0.95 0.45 0.51 -0.07 -1.23 0.00 0.00 177.57 176.28 3df3 h LEU 114 N -0.47 0.00 0.47 4.19 3.38 -1.41 -0.40 115.31 121.08 3df3 h LEU 114 Ca -0.01 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 3df3 h LEU 114 Cb 0.81 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.56 3df3 h LEU 114 CO 0.03 0.00 -0.23 -0.08 0.09 0.00 0.00 178.44 178.25 3df3 h GLU 115 N 0.00 -0.61 0.00 1.13 4.22 -1.01 -1.70 114.58 116.61 3df3 h GLU 115 Ca 0.32 0.04 0.00 0.00 0.08 0.00 0.00 59.36 59.80 3df3 h GLU 115 Cb 1.33 0.14 0.00 0.00 0.50 0.00 0.00 28.75 30.72 3df3 h GLU 115 CO -0.00 -0.40 0.00 1.33 -2.18 0.00 0.00 179.01 177.76 3df3 n VAL 116 N -5.20 0.43 0.12 0.32 0.24 -0.96 -1.85 118.33 111.45 3df3 n VAL 116 Ca -0.08 0.11 0.11 0.00 -2.04 0.00 0.00 64.34 62.44 3df3 n VAL 116 Cb 0.26 -0.89 0.03 0.00 -1.47 0.00 0.00 33.84 31.76 3df3 n VAL 116 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3df3 h ALA 117 N 2.70 0.61 0.00 2.33 0.00 -1.01 0.42 119.26 124.31 3df3 h ALA 117 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3df3 h ALA 117 Cb 0.08 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.88 3df3 h ALA 117 CO 0.00 0.06 0.00 0.41 0.00 0.00 0.00 179.25 179.72 3df3 n GLY 118 N 1.18 0.52 3.70 0.00 0.00 -0.77 -3.02 105.19 106.79 3df3 n GLY 118 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3df3 n GLY 118 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3df3 s VAL 119 N -2.00 3.23 -0.11 1.61 1.01 -0.65 -4.70 120.40 118.79 3df3 s VAL 119 Ca 0.00 0.75 0.01 0.00 0.00 0.00 0.00 61.98 62.74 3df3 s VAL 119 Cb 0.00 -3.48 -0.07 0.00 0.00 0.00 0.00 36.38 32.83 3df3 s VAL 119 CO 0.00 0.02 -0.10 1.41 0.00 0.00 0.00 175.10 176.43 3df3 n HIS 120 N 4.95 0.00 -3.90 5.22 -0.00 0.22 -4.44 115.22 117.27 3df3 n HIS 120 Ca 0.14 0.00 -0.30 0.00 -0.00 0.00 0.00 57.72 57.56 3df3 n HIS 120 Cb 0.41 -0.43 -0.15 0.00 -0.00 0.00 0.00 29.99 29.82 3df3 n HIS 120 CO 0.00 0.00 0.00 -0.80 -0.00 0.00 0.00 176.34 175.54 3df3 s ASN 121 N -5.11 4.15 -0.04 0.41 0.01 -0.75 -1.47 114.94 112.14 3df3 s ASN 121 Ca -0.15 -1.58 -0.19 0.00 -0.71 0.00 0.00 52.86 50.23 3df3 s ASN 121 Cb 0.04 -1.21 0.04 0.00 0.41 0.00 0.00 41.25 40.53 3df3 s ASN 121 CO 0.26 -0.33 0.43 0.68 -1.51 0.00 0.00 177.10 176.63 3df3 s VAL 122 N 1.33 0.04 -0.55 1.60 -7.23 -0.70 -2.15 120.40 112.74 3df3 s VAL 122 Ca 0.03 -0.29 0.07 0.00 -1.81 0.00 0.00 61.98 59.98 3df3 s VAL 122 Cb -0.18 -0.72 0.30 0.00 0.56 0.00 0.00 36.38 36.34 3df3 s VAL 122 CO -0.12 -0.16 0.81 0.00 -0.31 0.00 0.00 175.10 175.32 3df3 n LEU 123 N 1.35 3.26 -4.93 1.32 -0.00 -1.07 -1.37 117.00 115.57 3df3 n LEU 123 Ca -0.20 -5.41 -0.26 0.00 -0.00 0.00 0.00 56.01 50.15 3df3 n LEU 123 Cb 0.56 -0.28 0.02 0.00 -0.00 0.00 0.00 43.42 43.72 3df3 n LEU 123 CO 0.21 2.22 0.43 0.00 -0.00 0.00 0.00 177.39 180.25 3df3 s ALA 124 N -2.77 3.47 -0.20 1.47 0.00 -1.21 -4.52 121.76 118.01 3df3 s ALA 124 Ca 0.43 -0.77 -0.18 0.00 0.00 0.00 0.00 51.96 51.44 3df3 s ALA 124 Cb 0.24 -2.45 0.05 0.00 0.00 0.00 0.00 23.12 20.97 3df3 s ALA 124 CO -0.09 -0.54 0.54 0.21 0.00 0.00 0.00 175.76 175.88 3df3 s LYS 125 N -4.78 0.63 -0.03 0.00 2.47 0.18 -4.51 119.74 113.70 3df3 s LYS 125 Ca 0.50 0.77 0.06 0.00 -1.56 0.00 0.00 55.97 55.74 3df3 s LYS 125 Cb -0.10 0.29 -0.01 0.00 -1.46 0.00 0.00 37.83 36.55 3df3 s LYS 125 CO 0.43 -0.08 -0.20 0.00 0.16 0.00 0.00 175.35 175.65 3df3 s ALA 126 N 0.36 1.71 0.00 3.13 0.00 -1.26 0.40 121.76 126.09 3df3 s ALA 126 Ca -0.01 -0.86 0.00 0.00 0.00 0.00 0.00 51.96 51.10 3df3 s ALA 126 Cb -0.04 -0.47 0.00 0.00 0.00 0.00 0.00 23.12 22.61 3df3 s ALA 126 CO -0.00 0.39 0.00 0.66 0.00 0.00 0.00 175.76 176.80 3df3 n TYR 127 N 2.73 -0.45 0.00 0.00 4.01 0.24 -4.95 117.16 118.75 3df3 n TYR 127 Ca -0.16 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.58 3df3 n TYR 127 Cb 0.53 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.56 3df3 n TYR 127 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3df3 n GLY 128 N 5.00 2.53 3.78 2.72 0.00 -1.26 -2.02 105.19 115.94 3df3 n GLY 128 Ca 0.00 -0.38 -0.38 0.00 0.00 0.00 0.00 46.02 45.26 3df3 n GLY 128 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3df3 s SER 129 N -4.00 6.89 0.00 1.61 0.15 0.29 -4.97 113.70 113.67 3df3 s SER 129 Ca 0.00 1.05 0.18 0.00 0.70 0.00 0.00 55.95 57.89 3df3 s SER 129 Cb 0.00 -2.32 0.45 0.00 -1.71 0.00 0.00 66.02 62.44 3df3 s SER 129 CO 0.00 0.16 1.37 0.35 1.20 0.00 0.00 173.24 176.32 3df3 n THR 130 N 2.56 0.81 -1.71 6.45 -2.24 -1.26 -4.35 114.28 114.54 3df3 n THR 130 Ca -0.09 -0.90 -0.43 0.00 -2.27 0.00 0.00 64.05 60.36 3df3 n THR 130 Cb 0.51 0.67 -0.01 0.00 -2.10 0.00 0.00 70.33 69.40 3df3 n THR 130 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 3df3 n ASN 131 N 1.21 3.18 0.16 3.42 5.15 -1.26 -4.79 115.26 122.33 3df3 n ASN 131 Ca 0.18 1.17 -0.08 0.00 -0.60 0.00 0.00 54.58 55.26 3df3 n ASN 131 Cb 0.54 -1.51 -0.04 0.00 -0.53 0.00 0.00 39.78 38.24 3df3 n ASN 131 CO 0.00 0.00 0.00 1.55 1.40 0.00 0.00 177.26 180.21 3df3 h PRO 132 N 3.71 -0.44 -1.46 1.20 0.13 -1.97 0.86 132.00 134.03 3df3 h PRO 132 Ca -0.47 0.03 0.45 0.00 -0.87 0.00 0.00 66.00 65.15 3df3 h PRO 132 Cb 1.26 0.10 -0.09 0.00 0.13 0.00 0.00 31.00 32.40 3df3 h PRO 132 CO 0.71 -0.30 1.01 -0.89 -0.23 0.00 0.00 178.00 178.30 3df3 n ILE 133 N -3.46 -0.10 -0.07 -3.56 5.41 -1.26 -0.16 119.36 116.15 3df3 n ILE 133 Ca -0.06 1.39 -0.19 0.00 1.00 0.00 0.00 62.75 64.90 3df3 n ILE 133 Cb 0.19 -2.30 -0.13 0.00 -0.71 0.00 0.00 39.64 36.69 3df3 n ILE 133 CO 0.00 0.00 0.00 0.59 0.00 0.00 0.00 176.55 177.14 3df3 n ASN 134 N -3.99 1.94 0.21 4.38 3.02 -1.14 -4.21 115.26 115.47 3df3 n ASN 134 Ca 0.36 0.01 -0.13 0.00 -0.03 0.00 0.00 54.58 54.80 3df3 n ASN 134 Cb 1.55 -0.52 -0.07 0.00 -0.61 0.00 0.00 39.78 40.13 3df3 n ASN 134 CO 0.00 0.00 0.00 0.58 -2.62 0.00 0.00 177.26 175.22 3df3 h VAL 135 N 0.03 0.00 -0.77 2.41 2.07 0.20 -1.94 116.25 118.25 3df3 h VAL 135 Ca -0.51 0.00 0.13 0.00 0.82 0.00 0.00 66.70 67.14 3df3 h VAL 135 Cb 1.97 0.00 -0.14 0.00 -1.52 0.00 0.00 31.29 31.60 3df3 h VAL 135 CO -0.01 0.00 -0.33 1.62 0.02 0.00 0.00 177.57 178.86 3df3 h VAL 136 N -0.72 0.11 -0.60 2.57 3.04 -1.63 0.56 116.25 119.58 3df3 h VAL 136 Ca -0.05 0.00 0.08 0.00 -1.01 0.00 0.00 66.70 65.73 3df3 h VAL 136 Cb 0.62 0.11 -0.07 0.00 -2.01 0.00 0.00 31.29 29.95 3df3 h VAL 136 CO -0.04 0.00 0.26 -0.09 -1.01 0.00 0.00 177.57 176.68 3df3 h ARG 137 N -0.08 0.45 -0.61 4.17 2.43 -1.70 0.29 114.38 119.33 3df3 h ARG 137 Ca 0.30 -0.03 -0.10 0.00 -0.81 0.00 0.00 59.98 59.35 3df3 h ARG 137 Cb 0.58 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 30.00 3df3 h ARG 137 CO -0.82 0.30 0.01 0.00 -1.51 0.00 0.00 179.97 177.95 3df3 h ALA 138 N 1.39 0.82 -0.55 2.80 0.00 -0.05 -1.00 119.26 122.68 3df3 h ALA 138 Ca 0.30 -0.31 0.03 0.00 0.00 0.00 0.00 54.91 54.93 3df3 h ALA 138 Cb 0.32 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 3df3 h ALA 138 CO -0.27 0.66 0.32 1.15 0.00 0.00 0.00 179.25 181.12 3df3 h THR 139 N 0.98 1.04 -0.15 0.00 2.02 0.16 -2.31 112.91 114.65 3df3 h THR 139 Ca 0.18 -0.22 -0.02 0.00 0.77 0.00 0.00 66.41 67.12 3df3 h THR 139 Cb 0.55 0.35 -0.01 0.00 -1.74 0.00 0.00 68.15 67.31 3df3 h THR 139 CO 0.03 0.12 0.04 0.40 0.37 0.00 0.00 175.52 176.47 3df3 h ILE 140 N 0.63 1.20 -0.97 3.11 2.04 -0.21 -2.93 117.51 120.38 3df3 h ILE 140 Ca 0.22 -0.64 0.21 0.00 1.00 0.00 0.00 64.86 65.65 3df3 h ILE 140 Cb 0.04 1.34 -0.11 0.00 -0.74 0.00 0.00 36.82 37.34 3df3 h ILE 140 CO -0.11 0.19 0.55 -0.78 0.00 0.00 0.00 178.15 178.01 3df3 h ASP 141 N 0.05 0.65 -0.24 1.72 1.82 -0.85 0.68 116.42 120.25 3df3 h ASP 141 Ca 0.05 0.12 0.03 0.00 -0.39 0.00 0.00 57.03 56.84 3df3 h ASP 141 Cb 0.26 0.01 -0.03 0.00 0.68 0.00 0.00 39.33 40.26 3df3 h ASP 141 CO 0.00 0.17 0.05 1.23 -1.61 0.00 0.00 179.24 179.08 3df3 h GLY 142 N 0.63 0.27 1.00 -0.78 0.00 -1.23 -2.31 103.07 100.66 3df3 h GLY 142 Ca 0.59 -0.02 0.01 0.00 0.00 0.00 0.00 47.33 47.90 3df3 h GLY 142 CO -0.43 0.00 0.30 1.41 0.00 0.00 0.00 176.54 177.82 3df3 h LEU 143 N 0.15 0.52 -0.57 3.11 3.38 -0.91 -2.07 115.31 118.93 3df3 h LEU 143 Ca 0.11 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.07 3df3 h LEU 143 Cb 0.10 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.72 3df3 h LEU 143 CO -0.14 0.38 0.00 -0.62 0.09 0.00 0.00 178.44 178.15 3df3 n GLU 144 N -4.77 0.27 0.00 1.13 1.02 -0.20 -2.89 120.64 115.19 3df3 n GLU 144 Ca 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.16 3df3 n GLU 144 Cb 0.02 -1.08 0.00 0.00 -0.02 0.00 0.00 31.44 30.37 3df3 n GLU 144 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 3df3 n ASN 145 N -0.01 1.30 -4.22 1.62 2.85 -0.80 -5.03 115.26 110.96 3df3 n ASN 145 Ca 0.00 0.00 -0.60 0.00 -0.11 0.00 0.00 54.58 53.87 3df3 n ASN 145 Cb 0.04 0.00 -0.11 0.00 1.24 0.00 0.00 39.78 40.95 3df3 n ASN 145 CO 0.00 0.00 0.00 1.15 -2.11 0.00 0.00 177.26 176.30 3df3 n MET 146 N -2.17 0.00 -2.64 1.20 0.00 -1.07 -4.87 117.12 107.57 3df3 n MET 146 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 57.70 57.34 3df3 n MET 146 Cb 0.23 -1.46 -0.05 0.00 0.00 0.00 0.00 33.22 31.94 3df3 n MET 146 CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 175.97 175.17 3df3 s ASN 147 N 5.22 6.90 0.15 3.17 -0.87 -1.26 -4.83 114.94 123.42 3df3 s ASN 147 Ca 1.13 1.93 -0.01 0.00 -1.57 0.00 0.00 52.86 54.35 3df3 s ASN 147 Cb -1.46 -2.58 -0.04 0.00 -0.02 0.00 0.00 41.25 37.15 3df3 s ASN 147 CO 0.67 -0.39 0.33 -0.94 -2.57 0.00 0.00 177.10 174.21 3df3 s SER 148 N -1.69 6.40 0.38 -1.22 1.04 -1.26 -4.72 113.70 112.62 3df3 s SER 148 Ca 0.57 0.39 0.05 0.00 0.48 0.00 0.00 55.95 57.43 3df3 s SER 148 Cb -0.19 -2.00 0.73 0.00 0.10 0.00 0.00 66.02 64.66 3df3 s SER 148 CO 0.24 0.04 2.02 1.55 0.98 0.00 0.00 173.24 178.07 3df3 h PRO 149 N 2.45 0.68 0.00 4.02 0.13 -1.97 0.11 132.00 137.42 3df3 h PRO 149 Ca -0.47 -0.05 -0.05 0.00 -0.87 0.00 0.00 66.00 64.56 3df3 h PRO 149 Cb 1.18 -0.15 -0.01 0.00 0.13 0.00 0.00 31.00 32.15 3df3 h PRO 149 CO 0.71 0.46 -0.24 1.05 -0.23 0.00 0.00 178.00 179.75 3df3 h GLU 150 N 0.69 0.00 0.20 0.86 9.09 -2.00 -2.59 114.58 120.84 3df3 h GLU 150 Ca 0.19 0.00 -0.34 0.00 0.05 0.00 0.00 59.36 59.25 3df3 h GLU 150 Cb -0.05 0.00 0.02 0.00 -1.65 0.00 0.00 28.75 27.07 3df3 h GLU 150 CO -0.04 0.24 -1.63 1.98 0.05 0.00 0.00 179.01 179.61 3df3 h MET 151 N 0.00 0.43 -0.84 1.06 4.05 -1.55 -2.94 114.93 115.14 3df3 h MET 151 Ca -0.00 -0.74 0.07 0.00 -0.28 0.00 0.00 59.70 58.75 3df3 h MET 151 Cb 0.78 0.27 -0.06 0.00 -0.80 0.00 0.00 31.60 31.80 3df3 h MET 151 CO 0.03 1.35 0.51 0.28 0.23 0.00 0.00 176.91 179.32 3df3 h VAL 152 N 0.08 1.02 -0.20 -5.77 2.07 -0.76 0.32 116.25 113.01 3df3 h VAL 152 Ca -0.31 -0.32 -0.02 0.00 0.82 0.00 0.00 66.70 66.87 3df3 h VAL 152 Cb 2.09 0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 31.87 3df3 h VAL 152 CO 0.20 0.17 0.06 0.00 0.02 0.00 0.00 177.57 178.02 3df3 h ALA 153 N 1.41 0.26 0.04 1.67 0.00 -1.56 -2.14 119.26 118.93 3df3 h ALA 153 Ca 0.37 -0.14 0.02 0.00 0.00 0.00 0.00 54.91 55.16 3df3 h ALA 153 Cb 0.19 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 3df3 h ALA 153 CO -0.18 -0.11 -0.12 0.00 0.00 0.00 0.00 179.25 178.84 3df3 h ALA 154 N 0.88 -0.17 -0.30 0.00 0.00 -1.12 0.37 119.26 118.93 3df3 h ALA 154 Ca 0.06 -0.00 0.07 0.00 0.00 0.00 0.00 54.91 55.04 3df3 h ALA 154 Cb 0.24 0.20 -0.08 0.00 0.00 0.00 0.00 17.79 18.15 3df3 h ALA 154 CO -0.00 -0.62 -0.34 -0.22 0.00 0.00 0.00 179.25 178.06 3df3 h LYS 155 N -0.22 -0.31 -1.80 0.00 3.64 -0.31 -2.03 116.57 115.54 3df3 h LYS 155 Ca 0.03 0.02 -0.71 0.00 -1.27 0.00 0.00 60.65 58.72 3df3 h LYS 155 Cb 0.26 0.07 -0.32 0.00 -0.41 0.00 0.00 32.23 31.83 3df3 h LYS 155 CO -0.09 -0.21 0.51 2.89 -2.27 0.00 0.00 179.45 180.27 3df3 n ARG 156 N -5.42 2.96 0.00 1.90 1.85 -0.81 -4.88 116.66 112.26 3df3 n ARG 156 Ca -0.01 -3.81 0.00 0.00 -1.00 0.00 0.00 57.85 53.03 3df3 n ARG 156 Cb 0.34 -2.27 0.00 0.00 -1.05 0.00 0.00 32.46 29.48 3df3 n ARG 156 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3df3 n GLY 157 N -0.54 2.22 3.82 2.89 0.00 0.13 -4.88 105.19 108.82 3df3 n GLY 157 Ca 0.50 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.40 3df3 n GLY 157 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60