#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dj3 s GLN 14 N 0.00 0.88 -0.58 1.45 0.74 -1.18 -4.92 119.66 116.06 3dj3 s GLN 14 Ca 0.00 -0.23 -0.10 0.00 0.05 0.00 0.00 55.36 55.08 3dj3 s GLN 14 Cb 0.00 0.40 0.15 0.00 1.10 0.00 0.00 33.01 34.66 3dj3 s GLN 14 CO 0.00 -0.29 0.47 0.50 -0.55 0.00 0.00 175.29 175.42 3dj3 s ARG 15 N -2.01 2.81 0.13 1.67 3.52 -1.26 -2.02 118.95 121.78 3dj3 s ARG 15 Ca -0.08 -2.01 -0.25 0.00 -0.13 0.00 0.00 55.73 53.25 3dj3 s ARG 15 Cb -0.02 -4.06 -0.07 0.00 -1.56 0.00 0.00 34.95 29.23 3dj3 s ARG 15 CO 0.01 -1.24 0.78 0.08 -0.81 0.00 0.00 175.30 174.12 3dj3 s VAL 16 N 0.95 4.47 -0.47 7.11 1.01 -0.30 -4.94 120.40 128.22 3dj3 s VAL 16 Ca 0.09 1.70 0.03 0.00 0.00 0.00 0.00 61.98 63.80 3dj3 s VAL 16 Cb -0.23 -4.14 0.13 0.00 0.00 0.00 0.00 36.38 32.14 3dj3 s VAL 16 CO -0.02 0.48 0.24 -0.70 0.00 0.00 0.00 175.10 175.09 3dj3 s GLU 17 N -0.83 1.59 0.19 2.72 2.12 -1.26 -0.81 118.70 122.43 3dj3 s GLU 17 Ca 0.37 -2.26 -0.30 0.00 0.36 0.00 0.00 54.97 53.14 3dj3 s GLU 17 Cb -0.22 -2.80 -0.08 0.00 0.26 0.00 0.00 34.13 31.28 3dj3 s GLU 17 CO 0.26 -1.13 1.02 0.42 -0.54 0.00 0.00 175.26 175.29 3dj3 s ILE 18 N 0.11 4.04 -0.23 -3.70 1.01 0.11 -4.86 121.20 117.68 3dj3 s ILE 18 Ca 0.17 1.85 -0.04 0.00 0.00 0.00 0.00 60.65 62.63 3dj3 s ILE 18 Cb -0.25 -4.18 -0.00 0.00 0.01 0.00 0.00 42.46 38.04 3dj3 s ILE 18 CO -0.01 0.36 -0.03 -1.00 0.00 0.00 0.00 174.94 174.27 3dj3 s HIS 19 N -0.55 3.00 0.29 3.97 3.76 -1.26 -0.79 115.29 123.71 3dj3 s HIS 19 Ca 0.46 -1.00 -0.29 0.00 -0.15 0.00 0.00 55.06 54.08 3dj3 s HIS 19 Cb -0.27 -2.12 -0.10 0.00 1.11 0.00 0.00 32.58 31.20 3dj3 s HIS 19 CO 0.34 -0.57 1.15 0.15 -0.85 0.00 0.00 174.74 174.96 3dj3 s LYS 20 N 1.47 4.57 0.31 1.40 1.02 0.25 -4.64 119.74 124.11 3dj3 s LYS 20 Ca 0.05 1.91 -0.19 0.00 0.02 0.00 0.00 55.97 57.75 3dj3 s LYS 20 Cb -0.15 -3.16 -0.09 0.00 -0.52 0.00 0.00 37.83 33.91 3dj3 s LYS 20 CO -0.03 0.10 0.81 -1.17 -0.92 0.00 0.00 175.35 174.15 3dj3 s LEU 21 N -1.49 4.18 0.22 3.17 2.96 -0.82 -4.76 118.68 122.14 3dj3 s LEU 21 Ca 0.46 1.49 0.06 0.00 -0.22 0.00 0.00 54.13 55.92 3dj3 s LEU 21 Cb -0.34 -4.00 -0.03 0.00 0.50 0.00 0.00 46.19 42.32 3dj3 s LEU 21 CO 0.44 -0.13 0.25 -0.60 -1.32 0.00 0.00 176.35 174.98 3dj3 s ARG 22 N -2.54 3.13 -0.40 1.98 6.06 -1.26 0.23 118.95 126.15 3dj3 s ARG 22 Ca 0.51 -0.89 0.10 0.00 -2.50 0.00 0.00 55.73 52.96 3dj3 s ARG 22 Cb -0.13 -2.72 0.38 0.00 0.06 0.00 0.00 34.95 32.54 3dj3 s ARG 22 CO 0.19 0.44 1.22 0.94 -2.50 0.00 0.00 175.30 175.58 3dj3 n GLN 23 N -1.04 1.14 0.00 5.12 -0.06 0.46 -4.89 117.38 118.11 3dj3 n GLN 23 Ca -0.08 -2.13 0.00 0.00 -2.00 0.00 0.00 57.00 52.79 3dj3 n GLN 23 Cb 0.57 -0.50 0.00 0.00 -4.06 0.00 0.00 30.24 26.25 3dj3 n GLN 23 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 3dj3 n GLY 24 N -0.28 1.80 0.08 1.69 0.00 -1.26 -3.50 105.19 103.72 3dj3 n GLY 24 Ca 0.02 -0.27 -0.05 0.00 0.00 0.00 0.00 46.02 45.71 3dj3 n GLY 24 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3dj3 h GLU 25 N 0.00 0.00 -6.33 1.61 4.39 -2.02 -3.47 114.58 108.76 3dj3 h GLU 25 Ca 0.00 0.00 -0.56 0.00 0.34 0.00 0.00 59.36 59.14 3dj3 h GLU 25 Cb 0.00 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 28.61 3dj3 h GLU 25 CO 0.00 0.52 -0.11 0.54 -1.16 0.00 0.00 179.01 178.79 3dj3 s ASN 26 N -6.13 6.74 -0.13 1.42 4.22 -1.23 -5.07 114.94 114.77 3dj3 s ASN 26 Ca -0.03 0.99 -0.01 0.00 -2.14 0.00 0.00 52.86 51.67 3dj3 s ASN 26 Cb 0.08 -2.25 -0.02 0.00 1.28 0.00 0.00 41.25 40.34 3dj3 s ASN 26 CO 0.82 0.05 -0.09 -0.76 -2.04 0.00 0.00 177.10 175.08 3dj3 s LEU 27 N -2.23 2.97 -0.07 3.54 1.02 -1.26 -0.40 118.68 122.24 3dj3 s LEU 27 Ca 0.40 -0.21 -0.07 0.00 0.02 0.00 0.00 54.13 54.27 3dj3 s LEU 27 Cb -0.14 -1.68 -0.04 0.00 0.02 0.00 0.00 46.19 44.35 3dj3 s LEU 27 CO 0.20 0.20 0.20 -0.63 0.02 0.00 0.00 176.35 176.34 3dj3 s ILE 28 N 0.16 5.41 -0.22 -0.59 1.01 0.62 -4.88 121.20 122.70 3dj3 s ILE 28 Ca -0.05 0.24 0.06 0.00 0.00 0.00 0.00 60.65 60.90 3dj3 s ILE 28 Cb -0.14 -3.48 -0.18 0.00 0.01 0.00 0.00 42.46 38.67 3dj3 s ILE 28 CO 0.04 0.54 -0.13 0.18 0.00 0.00 0.00 174.94 175.57 3dj3 n LEU 29 N 1.70 2.12 -0.03 2.97 4.77 -1.26 -1.94 117.00 125.33 3dj3 n LEU 29 Ca -0.17 -0.09 0.00 0.00 -0.03 0.00 0.00 56.01 55.72 3dj3 n LEU 29 Cb 0.54 -0.46 0.00 0.00 -2.33 0.00 0.00 43.42 41.17 3dj3 n LEU 29 CO 0.35 0.77 0.00 0.61 -1.33 0.00 0.00 177.39 177.79 3dj3 n GLY 30 N 2.22 0.51 3.51 -0.72 0.00 -1.26 -2.37 105.19 107.09 3dj3 n GLY 30 Ca -0.39 -0.82 -0.11 0.00 0.00 0.00 0.00 46.02 44.70 3dj3 n GLY 30 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3dj3 s PHE 31 N -2.06 -0.44 0.11 1.61 -0.12 -1.26 -1.12 117.98 114.71 3dj3 s PHE 31 Ca 0.00 0.51 0.10 0.00 -0.05 0.00 0.00 56.93 57.49 3dj3 s PHE 31 Cb 0.00 0.49 -0.04 0.00 -0.63 0.00 0.00 43.02 42.85 3dj3 s PHE 31 CO 0.00 -0.54 -0.24 -1.12 -0.05 0.00 0.00 175.22 173.26 3dj3 s SER 32 N -1.90 2.97 0.45 1.98 0.01 -0.72 -4.98 113.70 111.51 3dj3 s SER 32 Ca -0.00 -0.71 0.06 0.00 1.31 0.00 0.00 55.95 56.61 3dj3 s SER 32 Cb -0.01 -0.19 -0.03 0.00 0.21 0.00 0.00 66.02 66.00 3dj3 s SER 32 CO -0.03 0.13 0.21 0.27 0.41 0.00 0.00 173.24 174.23 3dj3 s ILE 33 N -1.08 2.06 0.32 1.44 -4.36 -1.26 -0.14 121.20 118.18 3dj3 s ILE 33 Ca 0.11 -1.68 -0.12 0.00 -0.26 0.00 0.00 60.65 58.70 3dj3 s ILE 33 Cb -0.10 -2.74 0.02 0.00 1.25 0.00 0.00 42.46 40.88 3dj3 s ILE 33 CO 0.05 0.00 0.59 -0.83 0.24 0.00 0.00 174.94 174.99 3dj3 s GLY 34 N -3.98 0.70 0.00 6.27 0.00 -0.95 -4.75 107.32 104.61 3dj3 s GLY 34 Ca 0.36 -0.96 0.00 0.00 0.00 0.00 0.00 44.72 44.12 3dj3 s GLY 34 CO 0.20 -0.59 0.00 0.61 0.00 0.00 0.00 173.10 173.32 3dj3 n GLY 35 N -0.48 0.09 0.00 0.20 0.00 -1.26 -2.59 105.19 101.15 3dj3 n GLY 35 Ca -0.03 -1.50 0.00 0.00 0.00 0.00 0.00 46.02 44.49 3dj3 n GLY 35 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dj3 n GLY 36 N 0.00 2.34 0.27 -0.02 0.00 -1.19 -4.27 105.19 102.32 3dj3 n GLY 36 Ca 0.00 -1.73 0.00 0.00 0.00 0.00 0.00 46.02 44.29 3dj3 n GLY 36 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 3dj3 n ILE 37 N 1.63 0.00 0.04 -0.61 -5.35 0.76 -3.21 119.36 112.62 3dj3 n ILE 37 Ca 0.00 0.00 0.02 0.00 -0.27 0.00 0.00 62.75 62.50 3dj3 n ILE 37 Cb 0.00 -0.26 0.03 0.00 -1.74 0.00 0.00 39.64 37.67 3dj3 n ILE 37 CO 0.00 0.00 0.00 -0.90 -1.76 0.00 0.00 176.55 173.89 3dj3 n ASP 38 N -0.18 1.79 -4.22 7.28 5.75 -1.26 -4.94 116.55 120.78 3dj3 n ASP 38 Ca 0.00 -1.59 -0.13 0.00 -0.01 0.00 0.00 54.79 53.07 3dj3 n ASP 38 Cb 0.11 -0.04 -0.10 0.00 -1.03 0.00 0.00 41.12 40.06 3dj3 n ASP 38 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3dj3 s GLN 39 N -0.65 1.12 -0.45 0.11 -2.07 -1.20 -5.03 119.66 111.49 3dj3 s GLN 39 Ca 0.05 -1.56 -0.28 0.00 -1.82 0.00 0.00 55.36 51.76 3dj3 s GLN 39 Cb 0.03 -0.01 -0.02 0.00 -1.09 0.00 0.00 33.01 31.92 3dj3 s GLN 39 CO 0.04 -0.24 1.83 0.34 -1.32 0.00 0.00 175.29 175.94 3dj3 s ASP 40 N -3.15 5.61 0.39 12.60 2.15 -1.26 -4.88 116.67 128.13 3dj3 s ASP 40 Ca 0.29 0.89 0.16 0.00 0.43 0.00 0.00 52.55 54.32 3dj3 s ASP 40 Cb 0.07 -2.53 1.03 0.00 -0.30 0.00 0.00 42.92 41.20 3dj3 s ASP 40 CO 0.06 -2.01 1.82 -0.65 -0.17 0.00 0.00 175.17 174.22 3dj3 h PRO 41 N 13.88 0.45 -1.39 4.34 0.11 -1.85 -0.60 132.00 146.94 3dj3 h PRO 41 Ca -0.30 -0.03 0.40 0.00 0.11 0.00 0.00 66.00 66.19 3dj3 h PRO 41 Cb 1.17 -0.10 -0.06 0.00 0.11 0.00 0.00 31.00 32.12 3dj3 h PRO 41 CO 1.11 0.30 1.02 0.77 -0.21 0.00 0.00 178.00 181.00 3dj3 h SER 42 N 0.46 0.00 1.52 -2.05 0.02 -1.89 1.49 113.55 113.10 3dj3 h SER 42 Ca 0.53 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 61.44 3dj3 h SER 42 Cb 1.23 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.77 3dj3 h SER 42 CO -0.24 0.00 -0.49 1.56 -1.14 0.00 0.00 176.83 176.52 3dj3 h GLN 43 N 0.00 0.00 -6.06 3.45 4.20 -1.50 -3.42 115.11 111.77 3dj3 h GLN 43 Ca 0.66 0.00 -0.60 0.00 0.06 0.00 0.00 58.65 58.77 3dj3 h GLN 43 Cb 2.70 0.00 -0.11 0.00 0.30 0.00 0.00 27.48 30.38 3dj3 h GLN 43 CO -0.01 0.13 0.54 1.21 -0.67 0.00 0.00 178.83 180.03 3dj3 s ASN 44 N -6.01 6.51 0.00 1.46 3.04 0.51 -4.91 114.94 115.55 3dj3 s ASN 44 Ca 0.04 0.17 0.22 0.00 0.04 0.00 0.00 52.86 53.32 3dj3 s ASN 44 Cb 0.07 -2.44 0.99 0.00 -1.54 0.00 0.00 41.25 38.34 3dj3 s ASN 44 CO 0.73 -0.98 1.70 -0.81 -3.04 0.00 0.00 177.10 174.70 3dj3 n PRO 45 N 6.99 0.11 -0.15 0.43 -0.04 -1.26 -2.66 135.00 138.42 3dj3 n PRO 45 Ca 0.05 0.11 0.12 0.00 -0.04 0.00 0.00 63.50 63.74 3dj3 n PRO 45 Cb 0.48 -1.50 0.19 0.00 -0.04 0.00 0.00 33.50 32.63 3dj3 n PRO 45 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 3dj3 n PHE 46 N -1.42 0.39 -2.26 0.54 3.72 -1.26 -4.91 117.46 112.24 3dj3 n PHE 46 Ca 0.07 -0.19 -0.41 0.00 -0.05 0.00 0.00 57.45 56.86 3dj3 n PHE 46 Cb 0.23 -0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.74 3dj3 n PHE 46 CO 0.00 0.00 0.00 -1.54 -0.05 0.00 0.00 176.76 175.17 3dj3 s SER 47 N -1.60 6.95 0.06 4.37 1.04 -1.09 -4.92 113.70 118.51 3dj3 s SER 47 Ca 0.36 2.37 -0.22 0.00 0.48 0.00 0.00 55.95 58.95 3dj3 s SER 47 Cb 0.22 -2.61 -0.13 0.00 0.10 0.00 0.00 66.02 63.60 3dj3 s SER 47 CO 0.31 -0.47 1.50 -0.33 0.98 0.00 0.00 173.24 175.23 3dj3 h GLU 48 N 5.15 0.22 -3.83 4.02 5.08 -1.91 -3.48 114.58 119.83 3dj3 h GLU 48 Ca -0.45 -0.06 -0.20 0.00 -1.00 0.00 0.00 59.36 57.65 3dj3 h GLU 48 Cb 1.21 -0.02 -0.06 0.00 0.50 0.00 0.00 28.75 30.38 3dj3 h GLU 48 CO 0.75 0.44 -0.08 0.16 -1.00 0.00 0.00 179.01 179.27 3dj3 s ASP 49 N -5.69 0.62 0.41 1.42 1.47 -1.26 -5.04 116.67 108.59 3dj3 s ASP 49 Ca -0.14 -1.35 0.16 0.00 1.18 0.00 0.00 52.55 52.40 3dj3 s ASP 49 Cb 0.05 0.70 1.04 0.00 -0.34 0.00 0.00 42.92 44.37 3dj3 s ASP 49 CO 0.71 -1.37 1.86 0.11 0.68 0.00 0.00 175.17 177.16 3dj3 h LYS 50 N 2.10 0.44 -0.01 2.11 1.79 -1.97 -1.17 116.57 119.86 3dj3 h LYS 50 Ca -0.29 -0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.16 3dj3 h LYS 50 Cb 1.24 -0.10 0.00 0.00 -1.58 0.00 0.00 32.23 31.80 3dj3 h LYS 50 CO 0.39 0.29 -0.01 0.25 -1.08 0.00 0.00 179.45 179.29 3dj3 n THR 51 N -4.53 0.00 -2.68 -0.16 -2.24 -1.26 -4.74 114.28 98.68 3dj3 n THR 51 Ca 0.19 -0.15 -0.42 0.00 -2.27 0.00 0.00 64.05 61.40 3dj3 n THR 51 Cb 0.66 0.11 -0.03 0.00 -2.10 0.00 0.00 70.33 68.98 3dj3 n THR 51 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3dj3 s ASP 52 N -2.03 6.31 -0.50 3.42 2.15 -0.44 -4.88 116.67 120.70 3dj3 s ASP 52 Ca 0.41 -0.29 0.02 0.00 0.43 0.00 0.00 52.55 53.13 3dj3 s ASP 52 Cb 0.21 -2.51 0.50 0.00 -0.30 0.00 0.00 42.92 40.82 3dj3 s ASP 52 CO 0.36 -1.50 1.76 0.29 -0.17 0.00 0.00 175.17 175.91 3dj3 n LYS 53 N 8.32 2.69 -2.17 4.34 5.02 -1.26 -4.72 118.16 130.38 3dj3 n LYS 53 Ca 0.04 -3.42 -0.29 0.00 -2.02 0.00 0.00 58.31 52.62 3dj3 n LYS 53 Cb 0.48 -2.20 0.02 0.00 -0.02 0.00 0.00 35.03 33.31 3dj3 n LYS 53 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 3dj3 s GLY 54 N -2.22 1.60 -0.24 0.72 0.00 -1.26 -3.12 107.32 102.81 3dj3 s GLY 54 Ca 0.58 -0.39 -0.17 0.00 0.00 0.00 0.00 44.72 44.73 3dj3 s GLY 54 CO 0.02 -0.12 0.47 -0.42 0.00 0.00 0.00 173.10 173.05 3dj3 s ILE 55 N -3.09 5.12 0.30 0.90 -1.09 -1.26 -3.17 121.20 118.91 3dj3 s ILE 55 Ca 0.54 0.81 0.09 0.00 -2.23 0.00 0.00 60.65 59.86 3dj3 s ILE 55 Cb -0.11 -3.79 -0.06 0.00 -1.58 0.00 0.00 42.46 36.93 3dj3 s ILE 55 CO 0.49 0.15 -0.10 -0.31 -1.23 0.00 0.00 174.94 173.94 3dj3 s TYR 56 N 1.92 2.16 -0.54 3.97 2.02 -1.07 -1.18 117.35 124.64 3dj3 s TYR 56 Ca 0.20 -0.55 -0.21 0.00 -0.37 0.00 0.00 57.07 56.14 3dj3 s TYR 56 Cb -0.15 -1.17 0.06 0.00 -0.40 0.00 0.00 41.96 40.29 3dj3 s TYR 56 CO 0.09 0.47 0.77 0.08 -1.57 0.00 0.00 175.55 175.39 3dj3 s VAL 57 N -2.77 4.66 0.01 0.71 1.01 -1.13 -2.23 120.40 120.65 3dj3 s VAL 57 Ca 0.30 -0.25 0.10 0.00 0.00 0.00 0.00 61.98 62.14 3dj3 s VAL 57 Cb 0.02 -4.42 -0.11 0.00 0.00 0.00 0.00 36.38 31.86 3dj3 s VAL 57 CO 0.14 -0.99 1.31 0.71 0.00 0.00 0.00 175.10 176.27 3dj3 h THR 58 N 5.93 1.35 -2.85 3.92 1.35 -0.83 0.11 112.91 121.89 3dj3 h THR 58 Ca -0.27 -2.93 -0.06 0.00 -0.55 0.00 0.00 66.41 62.60 3dj3 h THR 58 Cb 1.09 2.66 -0.16 0.00 -1.73 0.00 0.00 68.15 70.01 3dj3 h THR 58 CO 1.03 0.77 0.01 -0.13 -0.25 0.00 0.00 175.52 176.95 3dj3 s ARG 59 N -2.80 1.02 -0.04 4.72 3.00 -1.15 -4.92 118.95 118.77 3dj3 s ARG 59 Ca 0.02 -0.28 -0.01 0.00 0.00 0.00 0.00 55.73 55.46 3dj3 s ARG 59 Cb 0.09 0.46 0.03 0.00 0.00 0.00 0.00 34.95 35.53 3dj3 s ARG 59 CO 0.79 -0.37 0.02 0.08 0.00 0.00 0.00 175.30 175.82 3dj3 s VAL 60 N -2.53 0.14 0.57 3.52 1.01 -1.26 -1.75 120.40 120.10 3dj3 s VAL 60 Ca -0.05 0.18 -0.20 0.00 0.00 0.00 0.00 61.98 61.92 3dj3 s VAL 60 Cb -0.01 -0.29 -0.05 0.00 0.00 0.00 0.00 36.38 36.03 3dj3 s VAL 60 CO -0.02 0.18 1.07 -1.20 0.00 0.00 0.00 175.10 175.12 3dj3 n SER 61 N 4.64 1.29 -4.56 3.32 7.64 -0.27 -4.87 113.62 120.80 3dj3 n SER 61 Ca -0.17 0.87 -0.38 0.00 1.01 0.00 0.00 58.87 60.20 3dj3 n SER 61 Cb 0.50 -1.43 -0.03 0.00 -1.01 0.00 0.00 64.21 62.23 3dj3 n SER 61 CO 0.00 0.00 0.00 -0.70 -3.01 0.00 0.00 175.04 171.33 3dj3 s GLU 62 N -2.74 3.39 0.00 1.43 2.56 -1.26 -3.32 118.70 118.75 3dj3 s GLU 62 Ca 0.74 -0.96 0.00 0.00 0.00 0.00 0.00 54.97 54.75 3dj3 s GLU 62 Cb -0.43 -5.30 0.00 0.00 2.00 0.00 0.00 34.13 30.40 3dj3 s GLU 62 CO 0.48 -2.44 0.00 0.41 -0.56 0.00 0.00 175.26 173.15 3dj3 n GLY 63 N 6.88 0.61 3.69 -1.50 0.00 -1.26 -5.10 105.19 108.50 3dj3 n GLY 63 Ca 0.34 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.06 3dj3 n GLY 63 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3dj3 s GLY 64 N -1.10 1.64 0.64 -0.02 0.00 -1.21 -4.69 107.32 102.58 3dj3 s GLY 64 Ca 0.00 0.15 0.22 0.00 0.00 0.00 0.00 44.72 45.09 3dj3 s GLY 64 CO 0.00 0.62 1.67 -0.56 0.00 0.00 0.00 173.10 174.83 3dj3 h PRO 65 N -1.67 0.00 0.00 2.90 0.13 -1.83 -1.82 132.00 129.71 3dj3 h PRO 65 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 3dj3 h PRO 65 Cb 1.27 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.40 3dj3 h PRO 65 CO 0.50 0.00 0.00 0.00 -0.23 0.00 0.00 178.00 178.27 3dj3 n ALA 66 N -1.78 -0.22 -0.37 -0.56 0.00 -1.00 -2.60 120.51 113.99 3dj3 n ALA 66 Ca -0.01 0.00 0.28 0.00 0.00 0.00 0.00 53.44 53.71 3dj3 n ALA 66 Cb 0.52 0.00 0.57 0.00 0.00 0.00 0.00 19.45 20.54 3dj3 n ALA 66 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3dj3 h GLU 67 N 0.00 0.26 0.83 0.00 4.81 -1.51 -2.00 114.58 116.96 3dj3 h GLU 67 Ca 0.00 -0.02 -0.04 0.00 -0.13 0.00 0.00 59.36 59.17 3dj3 h GLU 67 Cb 0.00 -0.06 0.01 0.00 0.63 0.00 0.00 28.75 29.33 3dj3 h GLU 67 CO 0.00 0.17 -0.40 0.82 -0.73 0.00 0.00 179.01 178.87 3dj3 h ILE 68 N 0.26 0.00 0.00 2.32 1.08 -1.44 -3.03 117.51 116.70 3dj3 h ILE 68 Ca 0.68 -0.11 0.00 0.00 -0.39 0.00 0.00 64.86 65.04 3dj3 h ILE 68 Cb 1.93 0.00 0.00 0.00 -3.07 0.00 0.00 36.82 35.68 3dj3 h ILE 68 CO -0.34 0.00 0.17 0.00 -0.69 0.00 0.00 178.15 177.28 3dj3 n ALA 69 N -2.64 0.80 0.00 1.87 0.00 -0.77 -4.77 120.51 115.00 3dj3 n ALA 69 Ca -0.14 0.15 0.00 0.00 0.00 0.00 0.00 53.44 53.45 3dj3 n ALA 69 Cb 0.44 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.89 3dj3 n ALA 69 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3dj3 n GLY 70 N -1.29 1.03 3.70 0.00 0.00 -1.13 -4.58 105.19 102.91 3dj3 n GLY 70 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 3dj3 n GLY 70 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3dj3 s LEU 71 N 0.00 4.34 0.21 0.99 1.98 -1.13 -4.99 118.68 120.09 3dj3 s LEU 71 Ca 0.00 2.23 0.11 0.00 -2.89 0.00 0.00 54.13 53.58 3dj3 s LEU 71 Cb 0.00 -3.57 -0.05 0.00 0.66 0.00 0.00 46.19 43.23 3dj3 s LEU 71 CO 0.00 -0.70 -0.23 -1.10 -1.89 0.00 0.00 176.35 172.43 3dj3 s GLN 72 N 1.90 1.54 0.31 1.98 -0.21 -1.26 -4.11 119.66 119.80 3dj3 s GLN 72 Ca 0.65 -1.57 -0.29 0.00 0.02 0.00 0.00 55.36 54.16 3dj3 s GLN 72 Cb -0.34 -1.80 -0.11 0.00 1.00 0.00 0.00 33.01 31.75 3dj3 s GLN 72 CO 0.29 0.38 1.54 0.42 -2.12 0.00 0.00 175.29 175.79 3dj3 s ILE 73 N -1.86 2.16 0.00 1.08 1.01 -1.26 -3.14 121.20 119.19 3dj3 s ILE 73 Ca 0.22 0.14 0.00 0.00 0.00 0.00 0.00 60.65 61.01 3dj3 s ILE 73 Cb -0.07 -3.09 0.00 0.00 0.01 0.00 0.00 42.46 39.31 3dj3 s ILE 73 CO 0.11 0.03 0.00 0.61 0.00 0.00 0.00 174.94 175.68 3dj3 n GLY 74 N 1.72 0.75 3.86 6.18 0.00 0.03 -4.98 105.19 112.75 3dj3 n GLY 74 Ca 0.06 -0.28 -0.31 0.00 0.00 0.00 0.00 46.02 45.49 3dj3 n GLY 74 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3dj3 s ASP 75 N -2.25 6.58 -0.48 1.61 1.01 -1.19 -4.83 116.67 117.13 3dj3 s ASP 75 Ca 0.00 1.34 -0.12 0.00 0.71 0.00 0.00 52.55 54.48 3dj3 s ASP 75 Cb 0.00 -2.41 0.10 0.00 1.01 0.00 0.00 42.92 41.62 3dj3 s ASP 75 CO 0.00 -0.47 0.37 -0.75 0.21 0.00 0.00 175.17 174.53 3dj3 s LYS 76 N -3.90 2.71 -0.63 8.23 2.20 -0.97 -2.84 119.74 124.54 3dj3 s LYS 76 Ca 0.55 -1.61 -0.27 0.00 -0.36 0.00 0.00 55.97 54.28 3dj3 s LYS 76 Cb -0.10 -4.01 -0.01 0.00 -1.51 0.00 0.00 37.83 32.20 3dj3 s LYS 76 CO 0.30 -1.14 1.73 0.42 -0.36 0.00 0.00 175.35 176.30 3dj3 s ILE 77 N 1.48 3.44 -0.88 5.43 1.01 -0.32 -3.46 121.20 127.90 3dj3 s ILE 77 Ca 0.04 0.27 0.25 0.00 0.00 0.00 0.00 60.65 61.20 3dj3 s ILE 77 Cb -0.26 -4.14 0.00 0.00 0.01 0.00 0.00 42.46 38.07 3dj3 s ILE 77 CO 0.02 -1.09 1.35 0.23 0.00 0.00 0.00 174.94 175.45 3dj3 n MET 78 N 9.19 0.10 -3.59 2.79 2.81 -0.25 -4.44 117.12 123.72 3dj3 n MET 78 Ca 0.17 0.02 -0.03 0.00 -1.81 0.00 0.00 57.70 56.05 3dj3 n MET 78 Cb 0.51 -1.55 -0.06 0.00 -0.71 0.00 0.00 33.22 31.41 3dj3 n MET 78 CO 0.00 0.00 0.00 -1.14 1.51 0.00 0.00 175.97 176.34 3dj3 s GLN 79 N -3.06 0.47 -0.47 0.03 0.74 -1.18 -0.45 119.66 115.74 3dj3 s GLN 79 Ca 0.09 0.93 -0.03 0.00 0.05 0.00 0.00 55.36 56.40 3dj3 s GLN 79 Cb 0.16 0.28 0.12 0.00 1.10 0.00 0.00 33.01 34.68 3dj3 s GLN 79 CO 0.72 -0.12 0.27 0.08 -0.55 0.00 0.00 175.29 175.69 3dj3 s VAL 80 N 1.87 3.47 -0.51 1.34 1.01 -0.19 0.28 120.40 127.68 3dj3 s VAL 80 Ca -0.08 -2.25 -0.02 0.00 0.00 0.00 0.00 61.98 59.64 3dj3 s VAL 80 Cb -0.06 -3.34 -0.02 0.00 0.00 0.00 0.00 36.38 32.95 3dj3 s VAL 80 CO -0.17 -0.74 0.46 0.59 0.00 0.00 0.00 175.10 175.23 3dj3 n ASN 81 N 4.36 -4.76 -0.96 3.32 3.02 0.20 -3.47 115.26 116.98 3dj3 n ASN 81 Ca -0.00 -0.26 -0.12 0.00 -0.03 0.00 0.00 54.58 54.17 3dj3 n ASN 81 Cb 0.40 -3.17 -0.05 0.00 -0.61 0.00 0.00 39.78 36.36 3dj3 n ASN 81 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dj3 n GLY 82 N -1.38 1.15 3.27 7.41 0.00 -1.26 -4.93 105.19 109.46 3dj3 n GLY 82 Ca -0.02 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.64 3dj3 n GLY 82 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 3dj3 s TRP 83 N -2.01 3.08 -0.69 1.61 0.23 -1.23 -5.04 118.94 114.90 3dj3 s TRP 83 Ca 0.00 -1.25 -0.26 0.00 -2.03 0.00 0.00 56.10 52.57 3dj3 s TRP 83 Cb 0.00 -2.14 -0.09 0.00 0.03 0.00 0.00 33.47 31.27 3dj3 s TRP 83 CO 0.00 -0.64 2.27 0.34 0.96 0.00 0.00 176.95 179.87 3dj3 s ASP 84 N 1.41 4.43 -0.01 2.95 2.15 -1.26 -1.02 116.67 125.32 3dj3 s ASP 84 Ca 0.02 0.31 0.05 0.00 0.43 0.00 0.00 52.55 53.35 3dj3 s ASP 84 Cb -0.17 -2.53 0.15 0.00 -0.30 0.00 0.00 42.92 40.08 3dj3 s ASP 84 CO -0.02 -3.20 1.03 0.23 -0.17 0.00 0.00 175.17 173.05 3dj3 n MET 85 N 8.94 1.50 0.00 4.34 2.81 0.40 -4.20 117.12 130.91 3dj3 n MET 85 Ca 0.39 -0.61 0.11 0.00 -1.81 0.00 0.00 57.70 55.78 3dj3 n MET 85 Cb 0.49 -1.27 0.55 0.00 -0.71 0.00 0.00 33.22 32.28 3dj3 n MET 85 CO 0.00 0.00 0.00 0.25 1.51 0.00 0.00 175.97 177.73 3dj3 n THR 86 N 0.02 0.32 -2.68 2.03 -2.24 -1.20 -3.88 114.28 106.64 3dj3 n THR 86 Ca 0.06 0.08 -0.08 0.00 -2.27 0.00 0.00 64.05 61.84 3dj3 n THR 86 Cb 0.22 -0.68 0.08 0.00 -2.10 0.00 0.00 70.33 67.84 3dj3 n THR 86 CO 0.00 0.00 0.00 0.23 -0.57 0.00 0.00 175.07 174.73 3dj3 n MET 87 N -1.38 1.19 -4.26 -0.78 2.81 -1.26 -4.79 117.12 108.64 3dj3 n MET 87 Ca 0.09 -2.53 -0.24 0.00 -1.81 0.00 0.00 57.70 53.21 3dj3 n MET 87 Cb 0.23 -0.64 -0.08 0.00 -0.71 0.00 0.00 33.22 32.02 3dj3 n MET 87 CO 0.00 0.00 0.00 0.14 1.51 0.00 0.00 175.97 177.62 3dj3 s VAL 88 N -1.47 2.59 0.53 2.03 -7.23 -1.25 -4.90 120.40 110.71 3dj3 s VAL 88 Ca 0.24 -1.86 -0.06 0.00 -1.81 0.00 0.00 61.98 58.49 3dj3 s VAL 88 Cb 0.43 -2.89 -0.02 0.00 0.56 0.00 0.00 36.38 34.47 3dj3 s VAL 88 CO -0.03 -0.14 0.84 0.42 -0.31 0.00 0.00 175.10 175.88 3dj3 s THR 89 N -2.53 4.35 0.16 5.32 -4.23 -1.26 -0.17 115.64 117.29 3dj3 s THR 89 Ca 0.37 0.14 -0.24 0.00 -1.18 0.00 0.00 61.69 60.77 3dj3 s THR 89 Cb 0.01 -3.68 0.05 0.00 1.34 0.00 0.00 72.50 70.21 3dj3 s THR 89 CO 0.21 -0.69 1.59 -0.74 -0.54 0.00 0.00 174.62 174.44 3dj3 h HIS 90 N 0.03 -1.02 -0.23 3.99 2.76 -1.87 -1.98 115.15 116.83 3dj3 h HIS 90 Ca -0.46 0.06 -0.05 0.00 -2.20 0.00 0.00 60.37 57.73 3dj3 h HIS 90 Cb 1.23 0.51 -0.01 0.00 1.55 0.00 0.00 27.41 30.68 3dj3 h HIS 90 CO 0.54 -0.40 -0.06 -0.44 -1.30 0.00 0.00 177.93 176.26 3dj3 h ASP 91 N -0.26 0.34 -0.30 3.26 5.19 -1.93 -0.58 116.42 122.13 3dj3 h ASP 91 Ca 0.17 -0.06 -0.04 0.00 -0.62 0.00 0.00 57.03 56.48 3dj3 h ASP 91 Cb 0.56 -0.09 -0.02 0.00 0.18 0.00 0.00 39.33 39.96 3dj3 h ASP 91 CO -0.57 0.45 0.07 1.56 -3.12 0.00 0.00 179.24 177.63 3dj3 h GLN 92 N 0.35 0.57 0.11 3.56 4.20 -1.74 -1.51 115.11 120.64 3dj3 h GLN 92 Ca 0.07 -0.10 -0.30 0.00 0.06 0.00 0.00 58.65 58.38 3dj3 h GLN 92 Cb 0.33 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 28.01 3dj3 h GLN 92 CO 0.02 0.55 -1.52 0.00 -0.67 0.00 0.00 178.83 177.20 3dj3 h ALA 93 N 1.52 0.30 0.00 3.87 0.00 -1.09 -3.24 119.26 120.62 3dj3 h ALA 93 Ca 0.13 -1.12 -0.06 0.00 0.00 0.00 0.00 54.91 53.86 3dj3 h ALA 93 Cb 0.25 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 3dj3 h ALA 93 CO 0.00 1.17 -0.29 -0.09 0.00 0.00 0.00 179.25 180.04 3dj3 h ARG 94 N 0.06 0.00 0.20 0.00 2.43 -0.96 -2.60 114.38 113.50 3dj3 h ARG 94 Ca -0.23 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 58.93 3dj3 h ARG 94 Cb 2.00 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 31.55 3dj3 h ARG 94 CO 0.16 0.29 -0.10 -0.22 -1.51 0.00 0.00 179.97 178.58 3dj3 h LYS 95 N 0.00 -0.26 -0.12 0.20 3.64 -1.37 -0.78 116.57 117.89 3dj3 h LYS 95 Ca -0.00 0.02 0.03 0.00 -1.27 0.00 0.00 60.65 59.43 3dj3 h LYS 95 Cb 0.75 0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 32.63 3dj3 h LYS 95 CO 0.04 0.14 0.11 0.00 -2.27 0.00 0.00 179.45 177.46 3dj3 h ARG 96 N -0.86 0.00 0.05 1.90 3.08 -1.58 -2.79 114.38 114.18 3dj3 h ARG 96 Ca -0.03 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.02 3dj3 h ARG 96 Cb 0.51 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.56 3dj3 h ARG 96 CO 0.04 0.00 -0.02 -0.07 -1.07 0.00 0.00 179.97 178.85 3dj3 h LEU 97 N 0.00 -0.05 -2.60 3.04 3.38 -1.40 -3.37 115.31 114.30 3dj3 h LEU 97 Ca 0.06 -0.61 -0.09 0.00 0.09 0.00 0.00 57.88 57.33 3dj3 h LEU 97 Cb 0.28 0.01 -0.05 0.00 0.09 0.00 0.00 40.66 40.99 3dj3 h LEU 97 CO -0.00 0.67 0.11 0.35 0.09 0.00 0.00 178.44 179.65 3dj3 n THR 98 N -4.77 1.72 -1.73 0.22 -2.24 -0.30 -4.97 114.28 102.21 3dj3 n THR 98 Ca -0.08 -0.85 -0.42 0.00 -2.27 0.00 0.00 64.05 60.43 3dj3 n THR 98 Cb 0.32 -0.48 -0.02 0.00 -2.10 0.00 0.00 70.33 68.05 3dj3 n THR 98 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3dj3 n LYS 99 N 0.12 2.62 0.13 -0.78 4.76 -1.12 -4.93 118.16 118.96 3dj3 n LYS 99 Ca 0.20 0.93 -0.14 0.00 -2.87 0.00 0.00 58.31 56.44 3dj3 n LYS 99 Cb 0.88 -2.71 -0.08 0.00 -1.84 0.00 0.00 35.03 31.28 3dj3 n LYS 99 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3dj3 h ARG 100 N 4.95 -0.30 0.00 1.97 -0.00 -1.93 -3.22 114.38 115.85 3dj3 h ARG 100 Ca -0.46 0.02 0.00 0.00 -0.50 0.00 0.00 59.98 59.04 3dj3 h ARG 100 Cb 1.23 0.07 0.00 0.00 0.00 0.00 0.00 29.97 31.27 3dj3 h ARG 100 CO 0.81 -0.04 0.00 -1.13 0.00 0.00 0.00 179.97 179.61 3dj3 n SER 101 N -5.13 0.00 -4.10 7.04 3.41 -1.26 -4.50 113.62 109.08 3dj3 n SER 101 Ca -0.09 -0.17 -0.33 0.00 -0.26 0.00 0.00 58.87 58.02 3dj3 n SER 101 Cb 0.22 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 64.02 3dj3 n SER 101 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 3dj3 s GLU 102 N -2.00 2.28 0.00 4.33 2.02 -1.22 -4.94 118.70 119.17 3dj3 s GLU 102 Ca 0.07 -1.34 0.29 0.00 0.02 0.00 0.00 54.97 54.01 3dj3 s GLU 102 Cb 0.03 -2.97 1.34 0.00 0.10 0.00 0.00 34.13 32.63 3dj3 s GLU 102 CO 0.05 -0.59 1.91 0.39 0.02 0.00 0.00 175.26 177.04 3dj3 n GLU 103 N 4.48 1.41 -3.76 1.61 1.02 -1.26 -4.77 120.64 119.37 3dj3 n GLU 103 Ca -0.13 -0.62 -0.14 0.00 -0.02 0.00 0.00 57.16 56.25 3dj3 n GLU 103 Cb 0.42 -1.49 -0.15 0.00 -0.02 0.00 0.00 31.44 30.21 3dj3 n GLU 103 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 3dj3 s VAL 104 N -2.02 -0.05 -0.03 2.62 1.01 -1.26 -0.59 120.40 120.09 3dj3 s VAL 104 Ca 0.41 0.18 0.06 0.00 0.00 0.00 0.00 61.98 62.63 3dj3 s VAL 104 Cb 0.21 -0.19 -0.01 0.00 0.00 0.00 0.00 36.38 36.39 3dj3 s VAL 104 CO 0.35 0.07 -0.22 0.54 0.00 0.00 0.00 175.10 175.85 3dj3 s VAL 105 N 1.09 1.75 -0.31 2.92 0.11 0.03 -5.00 120.40 121.00 3dj3 s VAL 105 Ca -0.09 -0.93 -0.03 0.00 -2.93 0.00 0.00 61.98 58.00 3dj3 s VAL 105 Cb -0.11 -1.47 0.04 0.00 -1.53 0.00 0.00 36.38 33.31 3dj3 s VAL 105 CO -0.05 0.50 0.03 -0.13 -3.33 0.00 0.00 175.10 172.12 3dj3 s ARG 106 N -0.34 2.52 -0.13 1.54 0.52 -1.26 -0.71 118.95 121.09 3dj3 s ARG 106 Ca 0.04 -1.22 -0.07 0.00 -0.52 0.00 0.00 55.73 53.96 3dj3 s ARG 106 Cb -0.10 -3.26 -0.04 0.00 0.52 0.00 0.00 34.95 32.06 3dj3 s ARG 106 CO 0.01 -0.62 0.11 -0.51 0.02 0.00 0.00 175.30 174.31 3dj3 s LEU 107 N 1.31 4.19 -0.27 2.53 1.02 0.01 0.62 118.68 128.10 3dj3 s LEU 107 Ca -0.04 0.35 -0.08 0.00 0.02 0.00 0.00 54.13 54.39 3dj3 s LEU 107 Cb -0.19 -2.02 -0.02 0.00 0.02 0.00 0.00 46.19 43.97 3dj3 s LEU 107 CO 0.00 0.35 0.09 -0.22 0.02 0.00 0.00 176.35 176.60 3dj3 s LEU 108 N -0.70 3.66 0.00 1.79 1.98 0.14 -1.15 118.68 124.40 3dj3 s LEU 108 Ca 0.13 -0.33 0.00 0.00 -2.89 0.00 0.00 54.13 51.03 3dj3 s LEU 108 Cb -0.12 -1.94 0.00 0.00 0.66 0.00 0.00 46.19 44.79 3dj3 s LEU 108 CO 0.03 -0.09 0.00 1.33 -1.89 0.00 0.00 176.35 175.72 3dj3 n VAL 109 N 4.94 0.00 -3.63 1.68 0.24 -0.86 -1.09 118.33 119.61 3dj3 n VAL 109 Ca -0.15 0.00 -0.06 0.00 -2.04 0.00 0.00 64.34 62.09 3dj3 n VAL 109 Cb 0.50 0.00 -0.06 0.00 -1.47 0.00 0.00 33.84 32.81 3dj3 n VAL 109 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 3dj3 s THR 110 N -0.36 0.00 0.00 3.34 -1.32 -1.22 -3.11 115.64 112.97 3dj3 s THR 110 Ca 0.00 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.48 3dj3 s THR 110 Cb 0.00 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.99 3dj3 s THR 110 CO 0.00 0.00 0.00 -2.11 -2.21 0.00 0.00 174.62 170.30