#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1gm1 s PRO 10 N 0.00 0.01 0.00 1.97 0.04 -1.26 -4.52 135.00 131.24 1gm1 s PRO 10 Ca 0.00 -0.46 0.00 0.00 0.04 0.00 0.00 61.00 60.58 1gm1 s PRO 10 Cb 0.00 -1.78 0.00 0.00 0.04 0.00 0.00 34.50 32.76 1gm1 s PRO 10 CO 0.00 -2.83 0.00 0.41 0.04 0.00 0.00 177.00 174.62 1gm1 n GLY 11 N -3.34 0.94 3.83 0.56 0.00 -0.54 -4.98 105.19 101.67 1gm1 n GLY 11 Ca 0.16 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.86 1gm1 n GLY 11 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1gm1 s ASP 12 N -3.02 6.86 0.20 1.61 2.15 -1.26 -4.62 116.67 118.60 1gm1 s ASP 12 Ca 0.00 1.60 0.05 0.00 0.43 0.00 0.00 52.55 54.63 1gm1 s ASP 12 Cb 0.00 -2.51 -0.03 0.00 -0.30 0.00 0.00 42.92 40.08 1gm1 s ASP 12 CO 0.00 -0.37 0.25 0.42 -0.17 0.00 0.00 175.17 175.30 1gm1 s THR 13 N -2.22 4.93 -0.11 1.71 -4.23 -1.26 -0.80 115.64 113.65 1gm1 s THR 13 Ca 0.60 -1.02 -0.05 0.00 -1.18 0.00 0.00 61.69 60.04 1gm1 s THR 13 Cb -0.09 -3.60 0.05 0.00 1.34 0.00 0.00 72.50 70.20 1gm1 s THR 13 CO 0.17 -0.22 0.24 -0.36 -0.54 0.00 0.00 174.62 173.90 1gm1 s PHE 14 N -1.90 -0.35 -0.48 3.99 0.40 -0.35 -4.99 117.98 114.30 1gm1 s PHE 14 Ca 0.33 0.83 -0.23 0.00 -0.60 0.00 0.00 56.93 57.27 1gm1 s PHE 14 Cb -0.09 -0.03 0.03 0.00 0.51 0.00 0.00 43.02 43.43 1gm1 s PHE 14 CO 0.27 -0.29 0.79 -1.21 0.70 0.00 0.00 175.22 175.48 1gm1 s GLU 15 N 1.90 3.35 -0.43 0.44 2.02 -1.26 -1.94 118.70 122.78 1gm1 s GLU 15 Ca -0.03 -0.25 -0.16 0.00 0.02 0.00 0.00 54.97 54.55 1gm1 s GLU 15 Cb -0.11 -3.98 0.03 0.00 0.10 0.00 0.00 34.13 30.17 1gm1 s GLU 15 CO -0.08 -1.20 0.36 0.08 0.02 0.00 0.00 175.26 174.44 1gm1 s VAL 16 N 3.32 5.20 -0.62 2.63 1.01 0.15 -4.93 120.40 127.16 1gm1 s VAL 16 Ca 0.28 -0.66 -0.22 0.00 0.00 0.00 0.00 61.98 61.37 1gm1 s VAL 16 Cb -0.13 -4.01 0.07 0.00 0.00 0.00 0.00 36.38 32.31 1gm1 s VAL 16 CO 0.20 -0.41 0.89 -1.61 0.00 0.00 0.00 175.10 174.18 1gm1 s GLU 17 N 1.81 3.13 0.22 2.72 2.02 -1.26 -0.68 118.70 126.66 1gm1 s GLU 17 Ca 0.07 -0.85 0.07 0.00 0.02 0.00 0.00 54.97 54.29 1gm1 s GLU 17 Cb -0.20 -4.20 -0.04 0.00 0.10 0.00 0.00 34.13 29.79 1gm1 s GLU 17 CO 0.10 -1.69 0.10 -0.51 0.02 0.00 0.00 175.26 173.28 1gm1 s LEU 18 N 3.72 3.55 -0.00 1.80 1.43 -0.44 -4.99 118.68 123.76 1gm1 s LEU 18 Ca 0.21 -0.36 -0.01 0.00 -1.03 0.00 0.00 54.13 52.94 1gm1 s LEU 18 Cb -0.18 -2.12 -0.04 0.00 0.03 0.00 0.00 46.19 43.88 1gm1 s LEU 18 CO 0.11 0.02 0.10 0.00 0.23 0.00 0.00 176.35 176.81 1gm1 s ALA 19 N -2.04 3.67 0.47 4.21 0.00 -1.26 -0.09 121.76 126.72 1gm1 s ALA 19 Ca 0.31 -0.85 -0.23 0.00 0.00 0.00 0.00 51.96 51.19 1gm1 s ALA 19 Cb -0.08 -1.64 -0.07 0.00 0.00 0.00 0.00 23.12 21.32 1gm1 s ALA 19 CO 0.22 0.71 1.15 -1.59 0.00 0.00 0.00 175.76 176.25 1gm1 s LYS 20 N -1.82 3.73 -0.61 0.00 -2.85 -0.45 -4.83 119.74 112.90 1gm1 s LYS 20 Ca 0.24 1.74 -0.09 0.00 -1.00 0.00 0.00 55.97 56.86 1gm1 s LYS 20 Cb -0.12 -2.36 0.16 0.00 -2.06 0.00 0.00 37.83 33.44 1gm1 s LYS 20 CO 0.15 -0.57 0.50 0.95 0.10 0.00 0.00 175.35 176.48 1gm1 s THR 21 N -1.58 4.52 -1.09 3.79 -4.23 -0.28 -4.67 115.64 112.10 1gm1 s THR 21 Ca 0.64 -2.28 -0.14 0.00 -1.18 0.00 0.00 61.69 58.74 1gm1 s THR 21 Cb -0.28 -3.90 -0.04 0.00 1.34 0.00 0.00 72.50 69.62 1gm1 s THR 21 CO 0.33 -0.88 0.86 -0.67 -0.54 0.00 0.00 174.62 173.72 1gm1 n ASP 22 N 4.29 -5.99 0.00 3.99 2.03 -1.26 -2.60 116.55 117.00 1gm1 n ASP 22 Ca 0.02 -0.87 0.00 0.00 0.52 0.00 0.00 54.79 54.46 1gm1 n ASP 22 Cb 0.42 -4.26 0.00 0.00 -0.72 0.00 0.00 41.12 36.55 1gm1 n ASP 22 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1gm1 n GLY 23 N -1.47 2.28 3.87 0.27 0.00 -1.26 -5.00 105.19 103.88 1gm1 n GLY 23 Ca -0.08 -0.16 -0.34 0.00 0.00 0.00 0.00 46.02 45.44 1gm1 n GLY 23 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1gm1 s SER 24 N 0.20 6.63 -0.02 1.61 0.15 -1.07 -5.00 113.70 116.21 1gm1 s SER 24 Ca 0.00 0.78 0.13 0.00 0.70 0.00 0.00 55.95 57.56 1gm1 s SER 24 Cb 0.00 -2.17 -0.19 0.00 -1.71 0.00 0.00 66.02 61.95 1gm1 s SER 24 CO 0.00 0.16 0.32 0.18 1.20 0.00 0.00 173.24 175.10 1gm1 n LEU 25 N 0.82 0.09 0.00 3.45 7.99 -1.26 -1.13 117.00 126.96 1gm1 n LEU 25 Ca -0.07 -0.08 0.00 0.00 -0.01 0.00 0.00 56.01 55.85 1gm1 n LEU 25 Cb 0.52 0.00 0.00 0.00 -0.11 0.00 0.00 43.42 43.83 1gm1 n LEU 25 CO 0.43 0.02 0.00 0.61 -1.51 0.00 0.00 177.39 176.94 1gm1 n GLY 26 N 1.69 0.75 3.25 -0.72 0.00 -1.26 0.15 105.19 109.05 1gm1 n GLY 26 Ca -0.02 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.69 1gm1 n GLY 26 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1gm1 s ILE 27 N -2.00 2.05 -0.14 -0.61 -4.36 -1.26 -0.93 121.20 113.94 1gm1 s ILE 27 Ca 0.00 -1.04 -0.01 0.00 -0.26 0.00 0.00 60.65 59.34 1gm1 s ILE 27 Cb 0.00 -1.75 -0.01 0.00 1.25 0.00 0.00 42.46 41.94 1gm1 s ILE 27 CO 0.00 0.56 -0.11 -0.55 0.24 0.00 0.00 174.94 175.08 1gm1 s SER 28 N 0.05 4.10 0.30 4.36 0.15 -0.35 -4.93 113.70 117.38 1gm1 s SER 28 Ca -0.10 -0.32 0.08 0.00 0.70 0.00 0.00 55.95 56.31 1gm1 s SER 28 Cb -0.16 -1.64 -0.04 0.00 -1.71 0.00 0.00 66.02 62.48 1gm1 s SER 28 CO 0.06 0.15 0.12 0.68 1.20 0.00 0.00 173.24 175.44 1gm1 s VAL 29 N 0.47 3.42 0.33 4.45 -7.23 -1.26 -0.51 120.40 120.07 1gm1 s VAL 29 Ca -0.08 -1.69 0.02 0.00 -1.81 0.00 0.00 61.98 58.42 1gm1 s VAL 29 Cb -0.16 -3.02 -0.01 0.00 0.56 0.00 0.00 36.38 33.75 1gm1 s VAL 29 CO 0.04 -0.27 0.37 0.28 -0.31 0.00 0.00 175.10 175.22 1gm1 s THR 30 N -2.34 0.00 0.00 5.32 -1.32 0.19 -4.67 115.64 112.82 1gm1 s THR 30 Ca 0.35 -1.80 0.00 0.00 -1.21 0.00 0.00 61.69 59.04 1gm1 s THR 30 Cb -0.05 -2.57 0.00 0.00 -1.51 0.00 0.00 72.50 68.37 1gm1 s THR 30 CO 0.22 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.24 1gm1 n GLY 31 N -0.58 0.67 0.00 6.08 0.00 -1.26 -1.22 105.19 108.88 1gm1 n GLY 31 Ca 0.04 -1.60 0.00 0.00 0.00 0.00 0.00 46.02 44.46 1gm1 n GLY 31 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1gm1 n GLY 32 N 0.00 -2.53 0.16 -0.02 0.00 0.60 -3.86 105.19 99.55 1gm1 n GLY 32 Ca 0.00 -1.44 0.12 0.00 0.00 0.00 0.00 46.02 44.69 1gm1 n GLY 32 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 1gm1 h VAL 33 N 0.00 0.00 0.00 1.61 -1.51 -1.61 -2.44 116.25 112.31 1gm1 h VAL 33 Ca 0.00 -0.08 -0.12 0.00 -1.23 0.00 0.00 66.70 65.27 1gm1 h VAL 33 Cb 0.00 0.67 -0.02 0.00 -2.13 0.00 0.00 31.29 29.81 1gm1 h VAL 33 CO 0.00 0.00 -0.83 0.78 -1.23 0.00 0.00 177.57 176.29 1gm1 h ASN 34 N 0.00 0.00 -2.84 4.19 4.21 -1.85 -3.46 115.58 115.84 1gm1 h ASN 34 Ca 0.00 0.00 -0.45 0.00 1.21 0.00 0.00 56.30 57.06 1gm1 h ASN 34 Cb 0.12 0.00 0.05 0.00 -1.12 0.00 0.00 38.32 37.37 1gm1 h ASN 34 CO 0.00 0.51 0.00 0.42 -1.29 0.00 0.00 177.43 177.07 1gm1 s THR 35 N -2.96 3.09 -1.60 2.81 -4.23 -0.92 -4.97 115.64 106.86 1gm1 s THR 35 Ca 0.01 -0.50 -0.10 0.00 -1.18 0.00 0.00 61.69 59.92 1gm1 s THR 35 Cb 0.08 -3.18 -0.07 0.00 1.34 0.00 0.00 72.50 70.67 1gm1 s THR 35 CO 0.77 -0.14 2.87 -0.24 -0.54 0.00 0.00 174.62 177.34 1gm1 n SER 36 N -2.36 8.29 -5.01 3.99 2.88 -1.26 -4.85 113.62 115.31 1gm1 n SER 36 Ca 0.06 -2.63 -0.20 0.00 -1.33 0.00 0.00 58.87 54.77 1gm1 n SER 36 Cb 0.59 -1.56 0.04 0.00 -0.75 0.00 0.00 64.21 62.53 1gm1 n SER 36 CO 0.00 0.00 0.00 0.68 -1.23 0.00 0.00 175.04 174.49 1gm1 s VAL 37 N 2.07 2.32 -0.04 2.46 -7.23 -1.26 -5.10 120.40 113.62 1gm1 s VAL 37 Ca 0.67 -1.07 -0.11 0.00 -1.81 0.00 0.00 61.98 59.66 1gm1 s VAL 37 Cb 0.18 -2.39 -0.06 0.00 0.56 0.00 0.00 36.38 34.67 1gm1 s VAL 37 CO -0.06 0.00 0.47 0.03 -0.31 0.00 0.00 175.10 175.23 1gm1 h ARG 38 N 0.39 -0.37 -1.55 4.82 2.47 -1.96 -3.41 114.38 114.78 1gm1 h ARG 38 Ca -0.33 0.03 -0.47 0.00 -1.26 0.00 0.00 59.98 57.94 1gm1 h ARG 38 Cb 1.29 0.08 -0.41 0.00 -1.65 0.00 0.00 29.97 29.28 1gm1 h ARG 38 CO 0.44 -0.24 -1.04 -2.39 0.56 0.00 0.00 179.97 177.30 1gm1 n HIS 39 N -4.70 1.66 0.00 3.04 1.44 -1.26 -5.09 115.22 110.32 1gm1 n HIS 39 Ca -0.05 -3.30 0.00 0.00 -2.01 0.00 0.00 57.72 52.36 1gm1 n HIS 39 Cb 0.15 -0.35 0.00 0.00 0.12 0.00 0.00 29.99 29.91 1gm1 n HIS 39 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 1gm1 n GLY 40 N -0.06 4.14 0.65 -1.39 0.00 -1.26 -4.94 105.19 102.33 1gm1 n GLY 40 Ca 0.22 0.08 0.00 0.00 0.00 0.00 0.00 46.02 46.32 1gm1 n GLY 40 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1gm1 n GLY 41 N 0.00 -3.74 3.72 -0.02 0.00 -1.26 -4.16 105.19 99.72 1gm1 n GLY 41 Ca 0.00 -0.92 -0.37 0.00 0.00 0.00 0.00 46.02 44.73 1gm1 n GLY 41 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1gm1 s ILE 42 N -2.21 5.26 0.17 -0.61 -1.09 -1.26 -0.29 121.20 121.16 1gm1 s ILE 42 Ca 0.00 0.69 0.07 0.00 -2.23 0.00 0.00 60.65 59.18 1gm1 s ILE 42 Cb 0.00 -3.70 -0.04 0.00 -1.58 0.00 0.00 42.46 37.14 1gm1 s ILE 42 CO 0.00 0.35 -0.15 -0.31 -1.23 0.00 0.00 174.94 173.60 1gm1 s TYR 43 N 0.66 1.61 0.04 3.97 2.02 -0.35 -1.24 117.35 124.07 1gm1 s TYR 43 Ca 0.20 -0.56 -0.30 0.00 -0.37 0.00 0.00 57.07 56.04 1gm1 s TYR 43 Cb -0.14 -0.79 -0.05 0.00 -0.40 0.00 0.00 41.96 40.58 1gm1 s TYR 43 CO 0.06 0.27 1.11 0.08 -1.57 0.00 0.00 175.55 175.50 1gm1 s VAL 44 N -2.52 4.36 -0.18 0.71 1.01 -0.20 -0.64 120.40 122.95 1gm1 s VAL 44 Ca 0.16 1.71 -0.18 0.00 0.00 0.00 0.00 61.98 63.68 1gm1 s VAL 44 Cb -0.03 -4.10 -0.06 0.00 0.00 0.00 0.00 36.38 32.19 1gm1 s VAL 44 CO 0.05 0.14 -0.34 1.17 0.00 0.00 0.00 175.10 176.12 1gm1 n LYS 45 N 3.85 0.53 -4.04 2.72 4.81 0.33 -0.73 118.16 125.62 1gm1 n LYS 45 Ca 0.07 0.22 -0.09 0.00 -0.87 0.00 0.00 58.31 57.65 1gm1 n LYS 45 Cb 0.48 -1.44 -0.11 0.00 0.02 0.00 0.00 35.03 33.99 1gm1 n LYS 45 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1gm1 s ALA 46 N -2.90 0.36 -0.22 3.14 0.00 -0.94 -4.56 121.76 116.64 1gm1 s ALA 46 Ca -0.29 -0.85 -0.05 0.00 0.00 0.00 0.00 51.96 50.77 1gm1 s ALA 46 Cb 0.04 0.17 -0.02 0.00 0.00 0.00 0.00 23.12 23.31 1gm1 s ALA 46 CO 0.42 -0.21 0.01 -1.50 0.00 0.00 0.00 175.76 174.49 1gm1 s ILE 47 N -2.33 3.96 -0.23 0.00 1.10 -1.26 -1.21 121.20 121.21 1gm1 s ILE 47 Ca -0.06 -0.30 -0.29 0.00 -0.51 0.00 0.00 60.65 59.48 1gm1 s ILE 47 Cb -0.04 -2.81 -0.00 0.00 0.15 0.00 0.00 42.46 39.76 1gm1 s ILE 47 CO -0.04 0.41 1.24 -0.63 -2.11 0.00 0.00 174.94 173.80 1gm1 s ILE 48 N 1.23 4.30 0.06 2.00 -1.09 -0.11 -4.97 121.20 122.61 1gm1 s ILE 48 Ca 0.04 1.53 -0.31 0.00 -2.23 0.00 0.00 60.65 59.68 1gm1 s ILE 48 Cb -0.15 -4.13 -0.08 0.00 -1.58 0.00 0.00 42.46 36.53 1gm1 s ILE 48 CO 0.01 -0.29 1.67 -2.16 -1.23 0.00 0.00 174.94 172.94 1gm1 s PRO 49 N 3.72 4.19 -0.72 2.79 0.04 -1.26 -1.32 135.00 142.43 1gm1 s PRO 49 Ca 0.53 2.33 -0.03 0.00 0.04 0.00 0.00 61.00 63.87 1gm1 s PRO 49 Cb -0.18 -3.65 0.00 0.00 0.04 0.00 0.00 34.50 30.71 1gm1 s PRO 49 CO 0.17 -0.75 0.44 1.63 0.04 0.00 0.00 177.00 178.52 1gm1 n LYS 50 N 5.79 -3.16 -2.42 4.56 5.02 -1.26 -5.07 118.16 121.62 1gm1 n LYS 50 Ca 0.16 0.43 -0.27 0.00 -2.02 0.00 0.00 58.31 56.62 1gm1 n LYS 50 Cb 0.41 -4.27 0.03 0.00 -0.02 0.00 0.00 35.03 31.17 1gm1 n LYS 50 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 1gm1 s GLY 51 N -3.00 1.60 0.08 0.72 0.00 -0.44 -5.00 107.32 101.29 1gm1 s GLY 51 Ca 0.22 -0.70 -0.24 0.00 0.00 0.00 0.00 44.72 44.00 1gm1 s GLY 51 CO 0.27 -0.43 1.39 0.00 0.00 0.00 0.00 173.10 174.33 1gm1 h ALA 52 N -0.14 -0.77 -0.11 3.20 0.00 -1.75 -2.94 119.26 116.75 1gm1 h ALA 52 Ca -0.45 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.40 1gm1 h ALA 52 Cb 1.25 0.87 -0.00 0.00 0.00 0.00 0.00 17.79 19.91 1gm1 h ALA 52 CO 0.61 -0.90 0.04 0.00 0.00 0.00 0.00 179.25 178.99 1gm1 h ALA 53 N -0.66 0.15 -0.72 0.00 0.00 -0.60 -3.34 119.26 114.09 1gm1 h ALA 53 Ca 0.02 -0.11 0.11 0.00 0.00 0.00 0.00 54.91 54.93 1gm1 h ALA 53 Cb 0.48 -0.04 -0.12 0.00 0.00 0.00 0.00 17.79 18.10 1gm1 h ALA 53 CO -0.30 -0.24 -0.39 1.49 0.00 0.00 0.00 179.25 179.81 1gm1 h GLU 54 N 0.01 -0.12 0.00 0.00 4.22 -1.72 -2.09 114.58 114.87 1gm1 h GLU 54 Ca 0.04 0.01 -0.06 0.00 0.08 0.00 0.00 59.36 59.42 1gm1 h GLU 54 Cb 0.21 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.47 1gm1 h GLU 54 CO -0.00 -0.08 -0.30 1.03 -2.18 0.00 0.00 179.01 177.47 1gm1 h SER 55 N -0.13 0.00 0.15 1.04 0.87 -1.63 -3.30 113.55 110.55 1gm1 h SER 55 Ca 0.25 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.80 1gm1 h SER 55 Cb 0.56 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.52 1gm1 h SER 55 CO -0.78 0.30 -0.07 -0.78 -0.53 0.00 0.00 176.83 174.97 1gm1 h ASP 56 N 0.00 -0.17 0.00 6.23 3.58 -1.51 -3.49 116.42 121.06 1gm1 h ASP 56 Ca -0.00 0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1gm1 h ASP 56 Cb 0.61 0.04 0.00 0.00 1.72 0.00 0.00 39.33 41.70 1gm1 h ASP 56 CO 0.04 0.03 0.00 0.61 -2.88 0.00 0.00 179.24 177.04 1gm1 n GLY 57 N 0.85 1.11 0.29 -0.78 0.00 -1.09 -4.95 105.19 100.61 1gm1 n GLY 57 Ca -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 45.97 1gm1 n GLY 57 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1gm1 h ARG 58 N 3.10 0.72 -5.55 1.61 3.08 -1.92 -3.41 114.38 112.01 1gm1 h ARG 58 Ca 0.00 -0.16 -0.59 0.00 0.07 0.00 0.00 59.98 59.30 1gm1 h ARG 58 Cb 0.00 -0.10 -0.10 0.00 0.08 0.00 0.00 29.97 29.85 1gm1 h ARG 58 CO 0.00 0.70 -0.26 0.42 -1.07 0.00 0.00 179.97 179.76 1gm1 s ILE 59 N -5.06 5.26 0.25 2.04 1.01 -1.26 -4.95 121.20 118.50 1gm1 s ILE 59 Ca -0.09 0.68 0.01 0.00 0.00 0.00 0.00 60.65 61.25 1gm1 s ILE 59 Cb 0.15 -3.69 -0.05 0.00 0.01 0.00 0.00 42.46 38.88 1gm1 s ILE 59 CO 0.79 0.35 0.10 -1.00 0.00 0.00 0.00 174.94 175.19 1gm1 s HIS 60 N 0.62 1.50 0.09 3.97 3.76 -1.26 -4.84 115.29 119.12 1gm1 s HIS 60 Ca 0.19 -1.20 -0.31 0.00 -0.15 0.00 0.00 55.06 53.59 1gm1 s HIS 60 Cb -0.14 -0.87 -0.09 0.00 1.11 0.00 0.00 32.58 32.59 1gm1 s HIS 60 CO 0.06 -0.37 1.81 0.15 -0.85 0.00 0.00 174.74 175.54 1gm1 s LYS 61 N -4.04 4.15 0.00 1.40 1.02 -1.26 -2.34 119.74 118.67 1gm1 s LYS 61 Ca 0.38 2.53 0.00 0.00 0.02 0.00 0.00 55.97 58.90 1gm1 s LYS 61 Cb 0.08 -3.73 0.00 0.00 -0.52 0.00 0.00 37.83 33.66 1gm1 s LYS 61 CO 0.14 -0.84 0.00 0.41 -0.92 0.00 0.00 175.35 174.13 1gm1 n GLY 62 N 4.24 0.62 3.81 -3.33 0.00 0.09 -4.91 105.19 105.70 1gm1 n GLY 62 Ca 0.18 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.88 1gm1 n GLY 62 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1gm1 s ASP 63 N -2.97 5.51 -0.15 1.61 1.01 -0.99 -4.50 116.67 116.19 1gm1 s ASP 63 Ca 0.00 1.75 -0.22 0.00 0.71 0.00 0.00 52.55 54.79 1gm1 s ASP 63 Cb 0.00 -2.52 -0.03 0.00 1.01 0.00 0.00 42.92 41.38 1gm1 s ASP 63 CO 0.00 -1.36 0.66 -0.60 0.21 0.00 0.00 175.17 174.08 1gm1 s ARG 64 N -4.50 4.29 -0.13 8.23 3.52 -0.69 -1.03 118.95 128.64 1gm1 s ARG 64 Ca 0.61 0.72 -0.18 0.00 -0.13 0.00 0.00 55.73 56.75 1gm1 s ARG 64 Cb -0.15 -3.53 -0.04 0.00 -1.56 0.00 0.00 34.95 29.67 1gm1 s ARG 64 CO 0.45 -0.13 0.49 0.08 -0.81 0.00 0.00 175.30 175.38 1gm1 s VAL 65 N 1.53 5.17 -0.13 7.11 1.01 -0.37 -0.99 120.40 133.73 1gm1 s VAL 65 Ca 0.32 0.97 -0.12 0.00 0.00 0.00 0.00 61.98 63.15 1gm1 s VAL 65 Cb -0.16 -3.83 -0.06 0.00 0.00 0.00 0.00 36.38 32.33 1gm1 s VAL 65 CO 0.13 0.29 -0.26 0.18 0.00 0.00 0.00 175.10 175.44 1gm1 n LEU 66 N 3.92 1.64 -3.74 3.92 7.99 -0.43 -4.46 117.00 125.85 1gm1 n LEU 66 Ca -0.06 0.27 -0.13 0.00 -0.01 0.00 0.00 56.01 56.08 1gm1 n LEU 66 Cb 0.51 -0.62 -0.11 0.00 -0.11 0.00 0.00 43.42 43.09 1gm1 n LEU 66 CO 0.43 -0.19 0.02 0.00 -1.51 0.00 0.00 177.39 176.14 1gm1 s ALA 67 N -2.59 -0.89 -0.38 -1.18 0.00 -0.95 -0.16 121.76 115.62 1gm1 s ALA 67 Ca -0.23 1.08 -0.08 0.00 0.00 0.00 0.00 51.96 52.73 1gm1 s ALA 67 Cb 0.05 -0.64 0.06 0.00 0.00 0.00 0.00 23.12 22.59 1gm1 s ALA 67 CO 0.32 -0.18 0.19 0.08 0.00 0.00 0.00 175.76 176.18 1gm1 s VAL 68 N 0.42 4.11 -1.20 0.00 1.01 0.36 -0.65 120.40 124.45 1gm1 s VAL 68 Ca -0.02 -1.23 -0.02 0.00 0.00 0.00 0.00 61.98 60.71 1gm1 s VAL 68 Cb -0.04 -3.42 -0.01 0.00 0.00 0.00 0.00 36.38 32.91 1gm1 s VAL 68 CO -0.02 -0.35 0.89 -3.20 0.00 0.00 0.00 175.10 172.42 1gm1 n ASN 69 N 4.89 -2.67 0.00 3.32 5.15 0.05 -1.91 115.26 124.08 1gm1 n ASN 69 Ca -0.11 -0.71 0.00 0.00 -0.60 0.00 0.00 54.58 53.16 1gm1 n ASN 69 Cb 0.44 -4.75 0.00 0.00 -0.53 0.00 0.00 39.78 34.94 1gm1 n ASN 69 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1gm1 n GLY 70 N -1.30 2.94 3.58 8.20 0.00 -1.26 -4.92 105.19 112.42 1gm1 n GLY 70 Ca -0.25 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.38 1gm1 n GLY 70 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1gm1 s VAL 71 N -2.48 5.22 0.14 1.61 1.01 -0.80 -5.05 120.40 120.05 1gm1 s VAL 71 Ca 0.00 0.23 -0.31 0.00 0.00 0.00 0.00 61.98 61.91 1gm1 s VAL 71 Cb 0.00 -3.69 -0.08 0.00 0.00 0.00 0.00 36.38 32.61 1gm1 s VAL 71 CO 0.00 0.09 1.34 -0.44 0.00 0.00 0.00 175.10 176.09 1gm1 s SER 72 N 1.71 6.88 0.00 3.32 0.01 -1.26 -0.49 113.70 123.87 1gm1 s SER 72 Ca 0.11 2.33 0.25 0.00 1.31 0.00 0.00 55.95 59.94 1gm1 s SER 72 Cb -0.16 -2.59 0.46 0.00 0.21 0.00 0.00 66.02 63.93 1gm1 s SER 72 CO 0.11 -0.59 1.38 0.18 0.41 0.00 0.00 173.24 174.73 1gm1 n LEU 73 N 3.45 1.20 -4.67 2.44 4.77 0.78 -4.92 117.00 120.05 1gm1 n LEU 73 Ca 0.09 -0.37 -0.47 0.00 -0.03 0.00 0.00 56.01 55.24 1gm1 n LEU 73 Cb 0.43 -0.10 -0.04 0.00 -2.33 0.00 0.00 43.42 41.38 1gm1 n LEU 73 CO 0.58 0.23 1.26 -0.62 -1.33 0.00 0.00 177.39 177.52 1gm1 n GLU 74 N -0.68 2.15 0.00 3.23 -0.58 -1.24 -1.85 120.64 121.67 1gm1 n GLU 74 Ca 0.10 0.78 0.00 0.00 -0.42 0.00 0.00 57.16 57.62 1gm1 n GLU 74 Cb 0.37 -2.57 0.00 0.00 -0.57 0.00 0.00 31.44 28.68 1gm1 n GLU 74 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1gm1 n GLY 75 N 3.65 1.82 3.68 0.62 0.00 -1.26 -5.05 105.19 108.66 1gm1 n GLY 75 Ca 0.18 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.90 1gm1 n GLY 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1gm1 s ALA 76 N -2.51 1.02 0.59 4.61 0.00 -0.77 -4.64 121.76 120.06 1gm1 s ALA 76 Ca 0.00 -1.05 0.00 0.00 0.00 0.00 0.00 51.96 50.91 1gm1 s ALA 76 Cb 0.00 -2.84 0.05 0.00 0.00 0.00 0.00 23.12 20.33 1gm1 s ALA 76 CO 0.00 -3.33 0.84 0.95 0.00 0.00 0.00 175.76 174.22 1gm1 s THR 77 N -3.25 2.54 0.26 0.00 -4.23 -1.26 -1.76 115.64 107.93 1gm1 s THR 77 Ca 0.72 -0.61 -0.02 0.00 -1.18 0.00 0.00 61.69 60.60 1gm1 s THR 77 Cb -0.07 -2.93 0.23 0.00 1.34 0.00 0.00 72.50 71.07 1gm1 s THR 77 CO 0.55 0.00 1.80 -0.74 -0.54 0.00 0.00 174.62 175.69 1gm1 h HIS 78 N -0.10 0.87 -0.80 3.99 2.76 -1.86 -2.87 115.15 117.15 1gm1 h HIS 78 Ca -0.41 0.03 0.05 0.00 -2.20 0.00 0.00 60.37 57.84 1gm1 h HIS 78 Cb 1.29 -0.26 -0.06 0.00 1.55 0.00 0.00 27.41 29.94 1gm1 h HIS 78 CO 0.28 0.31 0.49 -0.22 -1.30 0.00 0.00 177.93 177.49 1gm1 h LYS 79 N 0.77 0.89 -0.11 5.26 1.63 -1.95 -1.14 116.57 121.93 1gm1 h LYS 79 Ca 0.43 -0.05 0.01 0.00 -0.85 0.00 0.00 60.65 60.19 1gm1 h LYS 79 Cb 0.47 -0.20 -0.01 0.00 -0.60 0.00 0.00 32.23 31.89 1gm1 h LYS 79 CO -0.28 0.59 0.03 1.96 -3.45 0.00 0.00 179.45 178.29 1gm1 h GLN 80 N 0.91 0.07 -0.63 1.90 7.50 -1.90 0.14 115.11 123.10 1gm1 h GLN 80 Ca 0.34 -0.00 0.05 0.00 0.50 0.00 0.00 58.65 59.53 1gm1 h GLN 80 Cb 0.13 -0.02 -0.05 0.00 0.05 0.00 0.00 27.48 27.59 1gm1 h GLN 80 CO -0.16 0.05 0.36 0.00 -1.50 0.00 0.00 178.83 177.58 1gm1 h ALA 81 N 1.07 0.83 -0.28 3.87 0.00 -1.46 0.18 119.26 123.48 1gm1 h ALA 81 Ca 0.05 0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.92 1gm1 h ALA 81 Cb 0.03 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1gm1 h ALA 81 CO -0.06 0.05 0.01 0.28 0.00 0.00 0.00 179.25 179.54 1gm1 h VAL 82 N 0.68 1.25 -0.56 0.00 2.07 -0.99 0.31 116.25 119.01 1gm1 h VAL 82 Ca 0.27 -0.90 -0.06 0.00 0.82 0.00 0.00 66.70 66.83 1gm1 h VAL 82 Cb 0.13 1.29 -0.02 0.00 -1.52 0.00 0.00 31.29 31.16 1gm1 h VAL 82 CO -0.15 0.29 0.10 -0.33 0.02 0.00 0.00 177.57 177.49 1gm1 h GLU 83 N 0.28 0.89 -0.35 1.57 5.08 -0.58 -1.12 114.58 120.36 1gm1 h GLU 83 Ca 0.08 -0.21 -0.02 0.00 -1.00 0.00 0.00 59.36 58.21 1gm1 h GLU 83 Cb 0.41 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.52 1gm1 h GLU 83 CO 0.01 0.83 0.13 1.15 -1.00 0.00 0.00 179.01 180.13 1gm1 h THR 84 N 0.85 1.19 0.00 1.13 2.02 -0.50 0.92 112.91 118.52 1gm1 h THR 84 Ca 0.18 -0.60 -0.02 0.00 0.77 0.00 0.00 66.41 66.74 1gm1 h THR 84 Cb 0.37 0.93 -0.00 0.00 -1.74 0.00 0.00 68.15 67.71 1gm1 h THR 84 CO 0.01 0.21 -0.08 -0.07 0.37 0.00 0.00 175.52 175.96 1gm1 h LEU 85 N 0.42 0.00 0.13 2.58 3.38 -0.73 -2.58 115.31 118.51 1gm1 h LEU 85 Ca 0.12 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.08 1gm1 h LEU 85 Cb 0.20 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.95 1gm1 h LEU 85 CO -0.01 0.08 -0.06 0.03 0.09 0.00 0.00 178.44 178.56 1gm1 h ARG 86 N 0.00 -0.17 -1.58 1.13 3.08 -0.87 -3.37 114.38 112.60 1gm1 h ARG 86 Ca -0.00 0.01 -0.47 0.00 0.07 0.00 0.00 59.98 59.59 1gm1 h ARG 86 Cb 0.52 0.04 -0.19 0.00 0.08 0.00 0.00 29.97 30.42 1gm1 h ARG 86 CO 0.01 0.29 0.55 -1.71 -1.07 0.00 0.00 179.97 178.04 1gm1 n ASN 87 N -4.91 6.80 -4.81 7.04 2.85 0.29 -4.91 115.26 117.61 1gm1 n ASN 87 Ca -0.08 -3.30 -0.22 0.00 -0.11 0.00 0.00 54.58 50.87 1gm1 n ASN 87 Cb 0.27 -1.09 -0.05 0.00 1.24 0.00 0.00 39.78 40.16 1gm1 n ASN 87 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 1gm1 s THR 88 N -2.99 4.37 0.00 -0.44 -1.32 -0.99 -4.90 115.64 109.36 1gm1 s THR 88 Ca 0.47 -1.44 0.00 0.00 -1.21 0.00 0.00 61.69 59.50 1gm1 s THR 88 Cb 0.35 -3.36 0.00 0.00 -1.51 0.00 0.00 72.50 67.98 1gm1 s THR 88 CO -0.09 -0.35 0.00 0.61 -2.21 0.00 0.00 174.62 172.57 1gm1 n GLY 89 N -1.16 -0.26 0.06 6.08 0.00 -1.26 -5.01 105.19 103.65 1gm1 n GLY 89 Ca -0.08 -1.75 -0.13 0.00 0.00 0.00 0.00 46.02 44.06 1gm1 n GLY 89 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 1gm1 h GLN 90 N 0.00 0.02 -5.03 1.61 4.15 -1.97 -3.43 115.11 110.46 1gm1 h GLN 90 Ca 0.00 -0.01 -0.64 0.00 0.77 0.00 0.00 58.65 58.77 1gm1 h GLN 90 Cb 0.00 0.00 -0.21 0.00 0.21 0.00 0.00 27.48 27.48 1gm1 h GLN 90 CO 0.00 0.50 -0.62 0.08 -1.93 0.00 0.00 178.83 176.86 1gm1 s VAL 91 N -4.25 4.36 -0.15 2.39 1.01 -1.26 -1.34 120.40 121.16 1gm1 s VAL 91 Ca -0.16 -0.16 0.01 0.00 0.00 0.00 0.00 61.98 61.66 1gm1 s VAL 91 Cb 0.02 -3.02 0.02 0.00 0.00 0.00 0.00 36.38 33.40 1gm1 s VAL 91 CO 0.68 0.37 -0.15 -0.69 0.00 0.00 0.00 175.10 175.31 1gm1 s VAL 92 N 1.32 1.63 -0.61 2.92 1.01 0.87 -4.99 120.40 122.55 1gm1 s VAL 92 Ca 0.05 -0.67 -0.10 0.00 0.00 0.00 0.00 61.98 61.25 1gm1 s VAL 92 Cb -0.15 -1.52 0.16 0.00 0.00 0.00 0.00 36.38 34.87 1gm1 s VAL 92 CO 0.03 0.47 0.51 -2.28 0.00 0.00 0.00 175.10 173.83 1gm1 s HIS 93 N 1.43 3.49 -0.03 5.22 2.46 -1.26 -1.33 115.29 125.27 1gm1 s HIS 93 Ca 0.04 -1.97 -0.19 0.00 0.47 0.00 0.00 55.06 53.41 1gm1 s HIS 93 Cb -0.13 -3.59 -0.05 0.00 -0.13 0.00 0.00 32.58 28.68 1gm1 s HIS 93 CO -0.10 -0.97 0.55 -0.51 -2.47 0.00 0.00 174.74 171.24 1gm1 s LEU 94 N 0.80 4.40 -0.23 8.88 1.43 0.14 -0.77 118.68 133.32 1gm1 s LEU 94 Ca 0.11 1.07 -0.08 0.00 -1.03 0.00 0.00 54.13 54.20 1gm1 s LEU 94 Cb -0.21 -2.84 -0.03 0.00 0.03 0.00 0.00 46.19 43.14 1gm1 s LEU 94 CO -0.03 0.11 0.08 -0.22 0.23 0.00 0.00 176.35 176.52 1gm1 s LEU 95 N -0.13 3.60 0.13 1.79 2.96 0.17 0.33 118.68 127.52 1gm1 s LEU 95 Ca 0.29 -0.11 -0.00 0.00 -0.22 0.00 0.00 54.13 54.09 1gm1 s LEU 95 Cb -0.17 -1.95 -0.04 0.00 0.50 0.00 0.00 46.19 44.52 1gm1 s LEU 95 CO 0.15 0.03 0.02 -1.48 -1.32 0.00 0.00 176.35 173.75 1gm1 s LEU 96 N 1.26 2.03 -0.01 -0.68 -0.00 -0.82 -1.31 118.68 119.15 1gm1 s LEU 96 Ca 0.05 -1.15 0.05 0.00 -0.00 0.00 0.00 54.13 53.08 1gm1 s LEU 96 Cb -0.15 0.16 -0.01 0.00 -0.00 0.00 0.00 46.19 46.20 1gm1 s LEU 96 CO 0.04 -0.65 -0.16 -0.70 -0.00 0.00 0.00 176.35 174.87 1gm1 s GLU 97 N -3.98 1.33 -0.08 1.48 2.12 -0.16 -1.21 118.70 118.20 1gm1 s GLU 97 Ca 0.20 -0.59 -0.30 0.00 0.36 0.00 0.00 54.97 54.65 1gm1 s GLU 97 Cb 0.07 -1.29 -0.02 0.00 0.26 0.00 0.00 34.13 33.15 1gm1 s GLU 97 CO 0.00 0.35 1.10 0.21 -0.54 0.00 0.00 175.26 176.39 1gm1 s LYS 98 N -0.40 4.39 0.88 4.30 2.47 0.02 -1.70 119.74 129.72 1gm1 s LYS 98 Ca 0.06 1.53 -0.14 0.00 -1.56 0.00 0.00 55.97 55.87 1gm1 s LYS 98 Cb -0.06 -3.54 0.14 0.00 -1.46 0.00 0.00 37.83 32.90 1gm1 s LYS 98 CO -0.01 -0.37 1.25 0.20 0.16 0.00 0.00 175.35 176.58 1gm1 s GLY 99 N 1.28 1.70 -0.03 5.54 0.00 -1.26 -1.47 107.32 113.08 1gm1 s GLY 99 Ca 0.52 -0.97 -0.02 0.00 0.00 0.00 0.00 44.72 44.25 1gm1 s GLY 99 CO 0.20 -0.33 -0.04 -1.06 0.00 0.00 0.00 173.10 171.87 1gm1 n GLN 100 N -3.53 0.08 -2.70 2.90 6.02 -1.26 -4.70 117.38 114.19 1gm1 n GLN 100 Ca 0.12 0.17 -0.42 0.00 -0.01 0.00 0.00 57.00 56.86 1gm1 n GLN 100 Cb 0.60 -0.79 -0.03 0.00 1.02 0.00 0.00 30.24 31.05 1gm1 n GLN 100 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 1gm1 s VAL 101 N -1.25 4.80 -2.09 5.09 -7.23 -1.26 -5.09 120.40 113.37 1gm1 s VAL 101 Ca -0.03 2.03 0.31 0.00 -1.81 0.00 0.00 61.98 62.48 1gm1 s VAL 101 Cb 0.00 -4.31 0.84 0.00 0.56 0.00 0.00 36.38 33.48 1gm1 s VAL 101 CO 0.05 0.04 2.14 -0.81 -0.31 0.00 0.00 175.10 176.21