#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ch1 s GLN 2 N 0.00 2.71 -0.10 9.51 -2.07 -1.26 -4.74 119.66 123.71 3ch1 s GLN 2 Ca 0.00 -0.72 0.03 0.00 -1.82 0.00 0.00 55.36 52.84 3ch1 s GLN 2 Cb 0.00 -2.63 -0.01 0.00 -1.09 0.00 0.00 33.01 29.28 3ch1 s GLN 2 CO 0.00 0.58 -0.18 0.15 -1.32 0.00 0.00 175.29 174.52 3ch1 s LYS 3 N -2.07 3.01 -0.02 9.60 1.02 -0.61 -4.94 119.74 125.72 3ch1 s LYS 3 Ca 0.24 -0.77 -0.22 0.00 0.02 0.00 0.00 55.97 55.24 3ch1 s LYS 3 Cb -0.12 -2.43 -0.05 0.00 -0.52 0.00 0.00 37.83 34.72 3ch1 s LYS 3 CO 0.16 0.31 0.66 0.95 -0.92 0.00 0.00 175.35 176.51 3ch1 s THR 4 N 0.07 4.93 0.31 2.17 -4.23 -1.26 -2.30 115.64 115.33 3ch1 s THR 4 Ca -0.07 1.38 -0.29 0.00 -1.18 0.00 0.00 61.69 61.52 3ch1 s THR 4 Cb -0.15 -4.00 -0.12 0.00 1.34 0.00 0.00 72.50 69.57 3ch1 s THR 4 CO 0.05 0.35 1.46 -0.81 -0.54 0.00 0.00 174.62 175.13 3ch1 n PRO 5 N 3.14 2.42 -3.71 3.99 -0.04 -1.26 -4.62 135.00 134.93 3ch1 n PRO 5 Ca -0.04 0.86 -0.37 0.00 -0.04 0.00 0.00 63.50 63.91 3ch1 n PRO 5 Cb 0.51 -2.55 -0.06 0.00 -0.04 0.00 0.00 33.50 31.35 3ch1 n PRO 5 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 3ch1 s GLN 6 N -1.16 3.81 -0.07 0.54 -1.52 -0.00 -4.93 119.66 116.34 3ch1 s GLN 6 Ca 0.60 0.02 0.02 0.00 -1.95 0.00 0.00 55.36 54.06 3ch1 s GLN 6 Cb -0.54 -3.28 0.01 0.00 -0.22 0.00 0.00 33.01 28.99 3ch1 s GLN 6 CO 0.55 0.58 -0.12 0.42 -0.25 0.00 0.00 175.29 176.47 3ch1 s ILE 7 N -0.54 1.13 -0.02 1.08 1.01 -1.26 -0.72 121.20 121.89 3ch1 s ILE 7 Ca 0.16 -0.48 0.05 0.00 0.00 0.00 0.00 60.65 60.39 3ch1 s ILE 7 Cb -0.13 -1.04 -0.01 0.00 0.01 0.00 0.00 42.46 41.29 3ch1 s ILE 7 CO 0.05 0.36 -0.19 -1.10 0.00 0.00 0.00 174.94 174.06 3ch1 s GLN 8 N 0.68 1.64 -0.14 2.79 -0.21 -0.36 -4.98 119.66 119.08 3ch1 s GLN 8 Ca -0.14 -0.66 0.02 0.00 0.02 0.00 0.00 55.36 54.59 3ch1 s GLN 8 Cb -0.16 -1.53 0.01 0.00 1.00 0.00 0.00 33.01 32.34 3ch1 s GLN 8 CO 0.04 0.36 -0.20 0.08 -2.12 0.00 0.00 175.29 173.45 3ch1 s VAL 9 N -0.29 1.88 0.08 1.09 1.01 -1.26 -0.71 120.40 122.20 3ch1 s VAL 9 Ca 0.04 -0.87 -0.27 0.00 0.00 0.00 0.00 61.98 60.88 3ch1 s VAL 9 Cb -0.09 -1.69 0.08 0.00 0.00 0.00 0.00 36.38 34.69 3ch1 s VAL 9 CO 0.00 0.52 0.96 -0.72 0.00 0.00 0.00 175.10 175.85 3ch1 s TYR 10 N 0.95 -0.21 0.13 5.22 1.13 -0.86 -4.46 117.35 119.26 3ch1 s TYR 10 Ca -0.05 -0.02 0.04 0.00 -1.41 0.00 0.00 57.07 55.63 3ch1 s TYR 10 Cb -0.15 0.59 -0.04 0.00 -1.10 0.00 0.00 41.96 41.27 3ch1 s TYR 10 CO -0.04 -0.68 0.16 -1.54 -2.51 0.00 0.00 175.55 170.95 3ch1 s SER 11 N -2.75 5.78 0.06 -0.18 1.04 -1.26 0.27 113.70 116.65 3ch1 s SER 11 Ca 0.10 -0.00 -0.31 0.00 0.48 0.00 0.00 55.95 56.22 3ch1 s SER 11 Cb -0.01 -1.60 -0.18 0.00 0.10 0.00 0.00 66.02 64.33 3ch1 s SER 11 CO -0.03 0.10 1.57 -0.09 0.98 0.00 0.00 173.24 175.78 3ch1 h ARG 12 N 2.60 -0.72 -6.22 4.02 2.43 -1.33 -3.45 114.38 111.70 3ch1 h ARG 12 Ca -0.47 0.05 -0.48 0.00 -0.81 0.00 0.00 59.98 58.27 3ch1 h ARG 12 Cb 1.19 0.16 -0.02 0.00 -0.42 0.00 0.00 29.97 30.88 3ch1 h ARG 12 CO 0.66 -0.46 -0.44 -1.01 -1.51 0.00 0.00 179.97 177.21 3ch1 s HIS 13 N -5.86 3.15 0.22 2.20 3.76 -1.26 -5.05 115.29 112.45 3ch1 s HIS 13 Ca -0.17 -0.16 -0.32 0.00 -0.15 0.00 0.00 55.06 54.27 3ch1 s HIS 13 Cb 0.03 -1.66 -0.13 0.00 1.11 0.00 0.00 32.58 31.93 3ch1 s HIS 13 CO 0.61 0.31 1.55 -2.30 -0.85 0.00 0.00 174.74 174.06 3ch1 n PRO 14 N -1.38 2.33 -2.46 8.40 -0.02 -1.26 -4.88 135.00 135.73 3ch1 n PRO 14 Ca -0.05 0.83 -0.39 0.00 -2.02 0.00 0.00 63.50 61.87 3ch1 n PRO 14 Cb 0.58 -2.58 -0.04 0.00 -0.02 0.00 0.00 33.50 31.44 3ch1 n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3ch1 s PRO 15 N 0.24 4.50 -0.04 0.52 0.04 -1.26 -5.03 135.00 133.97 3ch1 s PRO 15 Ca 0.72 1.77 -0.01 0.00 0.04 0.00 0.00 61.00 63.51 3ch1 s PRO 15 Cb -0.60 -3.03 0.03 0.00 0.04 0.00 0.00 34.50 30.94 3ch1 s PRO 15 CO 0.43 0.10 0.08 -2.00 0.04 0.00 0.00 177.00 175.64 3ch1 s GLU 16 N -1.71 0.01 0.17 4.56 2.12 -1.26 -5.11 118.70 117.48 3ch1 s GLU 16 Ca 0.48 0.29 -0.33 0.00 0.36 0.00 0.00 54.97 55.76 3ch1 s GLU 16 Cb -0.30 -0.25 -0.14 0.00 0.26 0.00 0.00 34.13 33.70 3ch1 s GLU 16 CO 0.39 -0.19 1.60 0.09 -0.54 0.00 0.00 175.26 176.61 3ch1 n ASN 17 N 4.34 3.25 0.00 -1.70 3.02 -1.26 -1.78 115.26 121.13 3ch1 n ASN 17 Ca -0.24 1.08 0.00 0.00 -0.03 0.00 0.00 54.58 55.39 3ch1 n ASN 17 Cb 0.51 -1.45 0.00 0.00 -0.61 0.00 0.00 39.78 38.22 3ch1 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3ch1 n GLY 18 N 3.48 2.29 3.64 7.41 0.00 0.11 -5.00 105.19 117.12 3ch1 n GLY 18 Ca 0.17 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.81 3ch1 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3ch1 s LYS 19 N -0.02 4.08 0.30 1.61 2.20 -0.73 -4.94 119.74 122.24 3ch1 s LYS 19 Ca 0.00 -0.00 -0.29 0.00 -0.36 0.00 0.00 55.97 55.32 3ch1 s LYS 19 Cb 0.00 -3.59 -0.13 0.00 -1.51 0.00 0.00 37.83 32.61 3ch1 s LYS 19 CO 0.00 -0.11 1.36 -2.30 -0.36 0.00 0.00 175.35 173.94 3ch1 n PRO 20 N 4.76 2.15 -3.17 4.03 -0.02 -1.26 -4.38 135.00 137.11 3ch1 n PRO 20 Ca -0.10 0.76 -0.10 0.00 -2.02 0.00 0.00 63.50 62.04 3ch1 n PRO 20 Cb 0.51 -2.38 -0.02 0.00 -0.02 0.00 0.00 33.50 31.59 3ch1 n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 3ch1 n ASN 21 N 1.35 -0.98 -4.14 2.55 2.85 -0.17 -5.01 115.26 111.71 3ch1 n ASN 21 Ca 0.07 -2.27 -0.28 0.00 -0.11 0.00 0.00 54.58 52.00 3ch1 n ASN 21 Cb 0.35 1.80 -0.16 0.00 1.24 0.00 0.00 39.78 43.01 3ch1 n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3ch1 s ILE 22 N -2.66 1.57 -0.25 -1.44 1.01 -1.26 -1.88 121.20 116.28 3ch1 s ILE 22 Ca 0.19 -0.76 -0.10 0.00 0.00 0.00 0.00 60.65 59.97 3ch1 s ILE 22 Cb -0.01 -1.37 -0.05 0.00 0.01 0.00 0.00 42.46 41.04 3ch1 s ILE 22 CO 0.14 0.45 0.16 -0.22 0.00 0.00 0.00 174.94 175.47 3ch1 s LEU 23 N 0.28 4.04 -0.10 2.97 2.96 0.99 -0.77 118.68 129.05 3ch1 s LEU 23 Ca -0.11 0.05 -0.05 0.00 -0.22 0.00 0.00 54.13 53.80 3ch1 s LEU 23 Cb -0.15 -2.10 -0.04 0.00 0.50 0.00 0.00 46.19 44.41 3ch1 s LEU 23 CO 0.05 0.02 0.10 0.20 -1.32 0.00 0.00 176.35 175.40 3ch1 s ASN 24 N 1.33 6.02 -0.25 3.68 0.01 0.14 -1.75 114.94 124.12 3ch1 s ASN 24 Ca 0.07 0.36 0.02 0.00 -0.71 0.00 0.00 52.86 52.59 3ch1 s ASN 24 Cb -0.14 -1.87 0.06 0.00 0.41 0.00 0.00 41.25 39.70 3ch1 s ASN 24 CO 0.07 0.39 -0.07 0.00 -1.51 0.00 0.00 177.10 175.98 3ch1 s TYR 26 N 1.27 3.19 -0.17 0.00 5.04 0.11 -0.47 117.35 126.32 3ch1 s TYR 26 Ca -0.06 -0.83 -0.01 0.00 -2.44 0.00 0.00 57.07 53.74 3ch1 s TYR 26 Cb -0.19 -2.35 0.00 0.00 0.35 0.00 0.00 41.96 39.77 3ch1 s TYR 26 CO -0.06 -0.55 -0.14 0.08 -1.34 0.00 0.00 175.55 173.54 3ch1 s VAL 27 N 1.56 2.72 0.22 3.14 1.01 0.07 -1.22 120.40 127.90 3ch1 s VAL 27 Ca 0.03 -0.74 0.02 0.00 0.00 0.00 0.00 61.98 61.30 3ch1 s VAL 27 Cb -0.18 -2.17 -0.05 0.00 0.00 0.00 0.00 36.38 33.98 3ch1 s VAL 27 CO 0.05 0.50 0.03 0.42 0.00 0.00 0.00 175.10 176.10 3ch1 s THR 28 N 1.04 0.81 -1.23 3.92 -4.23 0.11 -0.20 115.64 115.85 3ch1 s THR 28 Ca -0.01 -2.01 -0.03 0.00 -1.18 0.00 0.00 61.69 58.47 3ch1 s THR 28 Cb -0.15 -2.37 0.00 0.00 1.34 0.00 0.00 72.50 71.32 3ch1 s THR 28 CO -0.03 -0.27 0.35 0.00 -0.54 0.00 0.00 174.62 174.13 3ch1 n GLN 29 N -0.39 -3.16 -4.22 3.99 1.13 -0.69 -0.82 117.38 113.21 3ch1 n GLN 29 Ca -0.04 0.72 -0.25 0.00 -1.94 0.00 0.00 57.00 55.49 3ch1 n GLN 29 Cb 0.64 -5.13 -0.07 0.00 0.11 0.00 0.00 30.24 25.80 3ch1 n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3ch1 s PHE 30 N -2.97 2.83 -0.24 1.08 -0.71 -1.06 -4.19 117.98 112.72 3ch1 s PHE 30 Ca 0.18 -0.16 -0.21 0.00 -1.04 0.00 0.00 56.93 55.70 3ch1 s PHE 30 Cb -0.08 -1.33 0.06 0.00 -1.21 0.00 0.00 43.02 40.46 3ch1 s PHE 30 CO 0.22 0.54 0.63 -1.58 -1.34 0.00 0.00 175.22 173.69 3ch1 s HIS 31 N -1.92 -0.71 0.97 3.49 2.46 -0.97 -1.21 115.29 117.38 3ch1 s HIS 31 Ca 0.29 1.71 -0.12 0.00 0.47 0.00 0.00 55.06 57.41 3ch1 s HIS 31 Cb -0.08 0.27 0.17 0.00 -0.13 0.00 0.00 32.58 32.80 3ch1 s HIS 31 CO 0.20 -0.35 1.09 -1.25 -2.47 0.00 0.00 174.74 171.96 3ch1 s PRO 32 N 0.46 0.64 0.57 2.88 0.04 -1.26 -1.57 135.00 136.75 3ch1 s PRO 32 Ca -0.01 0.60 0.35 0.00 0.04 0.00 0.00 61.00 61.98 3ch1 s PRO 32 Cb -0.05 -1.76 1.52 0.00 0.04 0.00 0.00 34.50 34.26 3ch1 s PRO 32 CO -0.01 -2.61 2.04 -1.00 0.04 0.00 0.00 177.00 175.47 3ch1 h PRO 33 N -1.81 0.00 -6.56 0.56 0.13 -2.00 -3.43 132.00 118.89 3ch1 h PRO 33 Ca -0.53 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.07 3ch1 h PRO 33 Cb 1.32 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.47 3ch1 h PRO 33 CO 0.57 0.01 0.72 -1.58 -0.23 0.00 0.00 178.00 177.49 3ch1 s HIS 34 N -3.75 3.24 -0.01 1.56 5.65 -1.26 -5.00 115.29 115.72 3ch1 s HIS 34 Ca 0.00 0.97 -0.21 0.00 0.25 0.00 0.00 55.06 56.06 3ch1 s HIS 34 Cb 0.10 -3.68 0.04 0.00 -1.18 0.00 0.00 32.58 27.86 3ch1 s HIS 34 CO 0.53 -2.38 0.47 -1.50 -0.65 0.00 0.00 174.74 171.21 3ch1 s ILE 35 N 1.01 0.04 -0.19 0.89 2.07 -1.26 -4.70 121.20 119.06 3ch1 s ILE 35 Ca 0.64 -0.29 0.00 0.00 -1.41 0.00 0.00 60.65 59.59 3ch1 s ILE 35 Cb -0.37 -0.83 0.01 0.00 0.13 0.00 0.00 42.46 41.40 3ch1 s ILE 35 CO 0.31 -0.16 -0.17 -1.61 -1.91 0.00 0.00 174.94 171.40 3ch1 s GLU 36 N -1.57 3.07 -0.14 3.50 2.02 -0.32 -5.01 118.70 120.26 3ch1 s GLU 36 Ca -0.11 -0.79 0.02 0.00 0.02 0.00 0.00 54.97 54.12 3ch1 s GLU 36 Cb -0.02 -2.66 0.01 0.00 0.10 0.00 0.00 34.13 31.56 3ch1 s GLU 36 CO 0.05 -0.21 -0.20 0.42 0.02 0.00 0.00 175.26 175.34 3ch1 s ILE 37 N 1.32 1.94 0.00 -1.63 1.01 -1.26 0.03 121.20 122.62 3ch1 s ILE 37 Ca 0.05 -0.90 0.08 0.00 0.00 0.00 0.00 60.65 59.87 3ch1 s ILE 37 Cb -0.13 -1.73 -0.02 0.00 0.01 0.00 0.00 42.46 40.59 3ch1 s ILE 37 CO -0.11 0.53 -0.24 -1.10 0.00 0.00 0.00 174.94 174.02 3ch1 s GLN 38 N 0.90 1.83 -0.12 2.79 -0.21 0.19 -4.99 119.66 120.04 3ch1 s GLN 38 Ca -0.06 -0.92 -0.01 0.00 0.02 0.00 0.00 55.36 54.40 3ch1 s GLN 38 Cb -0.15 -1.84 -0.02 0.00 1.00 0.00 0.00 33.01 32.00 3ch1 s GLN 38 CO -0.03 0.49 -0.10 -1.64 -2.12 0.00 0.00 175.29 171.89 3ch1 s MET 39 N -0.78 3.33 -0.01 2.91 -1.94 -1.26 -0.06 119.30 121.49 3ch1 s MET 39 Ca 0.09 -0.63 0.08 0.00 -1.71 0.00 0.00 55.69 53.52 3ch1 s MET 39 Cb -0.09 -2.68 -0.02 0.00 2.01 0.00 0.00 34.83 34.05 3ch1 s MET 39 CO 0.00 0.30 -0.25 -0.51 -0.01 0.00 0.00 175.02 174.55 3ch1 s LEU 40 N 0.16 2.16 -0.20 -0.03 1.43 -0.09 -0.32 118.68 121.80 3ch1 s LEU 40 Ca -0.05 -0.47 -0.01 0.00 -1.03 0.00 0.00 54.13 52.57 3ch1 s LEU 40 Cb -0.15 -1.36 0.01 0.00 0.03 0.00 0.00 46.19 44.73 3ch1 s LEU 40 CO 0.04 0.31 -0.14 -0.75 0.23 0.00 0.00 176.35 176.04 3ch1 s LYS 41 N -0.78 3.12 -1.65 1.70 2.20 0.54 -1.90 119.74 122.98 3ch1 s LYS 41 Ca 0.11 -0.76 -0.13 0.00 -0.36 0.00 0.00 55.97 54.82 3ch1 s LYS 41 Cb -0.10 -2.73 0.12 0.00 -1.51 0.00 0.00 37.83 33.61 3ch1 s LYS 41 CO -0.00 -0.21 0.61 0.09 -0.36 0.00 0.00 175.35 175.48 3ch1 n ASN 42 N 4.68 -2.10 0.00 1.43 3.02 0.05 -1.12 115.26 121.23 3ch1 n ASN 42 Ca -0.20 -1.06 0.00 0.00 -0.03 0.00 0.00 54.58 53.29 3ch1 n ASN 42 Cb 0.50 -2.58 0.00 0.00 -0.61 0.00 0.00 39.78 37.09 3ch1 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3ch1 n GLY 43 N -1.60 0.83 3.38 7.41 0.00 -1.26 -5.02 105.19 108.92 3ch1 n GLY 43 Ca -0.04 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.65 3ch1 n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ch1 s LYS 44 N -0.14 3.22 -0.39 1.61 3.01 -0.28 -5.03 119.74 121.75 3ch1 s LYS 44 Ca 0.00 -0.70 -0.43 0.00 -1.01 0.00 0.00 55.97 53.82 3ch1 s LYS 44 Cb 0.00 -2.57 -0.18 0.00 -1.01 0.00 0.00 37.83 34.08 3ch1 s LYS 44 CO 0.00 0.28 1.69 1.63 0.51 0.00 0.00 175.35 179.46 3ch1 n LYS 45 N 3.32 0.58 -2.66 1.68 4.76 -1.26 -0.34 118.16 124.25 3ch1 n LYS 45 Ca -0.18 0.21 -0.42 0.00 -2.87 0.00 0.00 58.31 55.05 3ch1 n LYS 45 Cb 0.53 -1.81 -0.03 0.00 -1.84 0.00 0.00 35.03 31.88 3ch1 n LYS 45 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 3ch1 s ILE 46 N 3.35 4.72 0.12 -0.18 1.01 0.57 -4.85 121.20 125.94 3ch1 s ILE 46 Ca 1.02 1.99 -0.05 0.00 0.00 0.00 0.00 60.65 63.61 3ch1 s ILE 46 Cb -1.28 -4.28 -0.21 0.00 0.01 0.00 0.00 42.46 36.70 3ch1 s ILE 46 CO 0.74 0.01 1.26 1.55 0.00 0.00 0.00 174.94 178.50 3ch1 h PRO 47 N 7.13 0.40 -1.16 2.79 0.13 -1.93 -3.39 132.00 135.97 3ch1 h PRO 47 Ca -0.32 -0.47 -0.50 0.00 -0.87 0.00 0.00 66.00 63.84 3ch1 h PRO 47 Cb 1.15 0.14 -0.23 0.00 0.13 0.00 0.00 31.00 32.19 3ch1 h PRO 47 CO 0.85 1.14 0.64 0.36 -0.23 0.00 0.00 178.00 180.77 3ch1 n LYS 48 N -3.71 2.23 -2.56 0.86 0.00 -1.26 -4.98 118.16 108.74 3ch1 n LYS 48 Ca -0.07 -2.52 -0.43 0.00 -0.00 0.00 0.00 58.31 55.29 3ch1 n LYS 48 Cb 0.88 -1.99 -0.02 0.00 -0.00 0.00 0.00 35.03 33.90 3ch1 n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3ch1 s VAL 49 N -3.47 4.51 0.04 0.58 1.01 -1.26 -4.92 120.40 116.88 3ch1 s VAL 49 Ca 0.49 1.81 -0.22 0.00 0.00 0.00 0.00 61.98 64.07 3ch1 s VAL 49 Cb 0.39 -4.17 -0.06 0.00 0.00 0.00 0.00 36.38 32.55 3ch1 s VAL 49 CO 0.02 -0.08 0.64 -1.61 0.00 0.00 0.00 175.10 174.06 3ch1 s GLU 50 N 2.75 4.35 -0.08 2.72 2.02 -0.20 -4.92 118.70 125.34 3ch1 s GLU 50 Ca 0.50 0.83 0.04 0.00 0.02 0.00 0.00 54.97 56.37 3ch1 s GLU 50 Cb -0.20 -3.32 0.00 0.00 0.10 0.00 0.00 34.13 30.72 3ch1 s GLU 50 CO 0.15 0.42 -0.20 1.41 0.02 0.00 0.00 175.26 177.06 3ch1 s MET 51 N -0.43 2.53 0.77 1.61 1.75 -1.26 -0.23 119.30 124.04 3ch1 s MET 51 Ca 0.32 -0.72 -0.11 0.00 -1.25 0.00 0.00 55.69 53.93 3ch1 s MET 51 Cb -0.19 -1.97 0.05 0.00 2.84 0.00 0.00 34.83 35.56 3ch1 s MET 51 CO 0.19 0.15 1.09 -1.54 -0.65 0.00 0.00 175.02 174.26 3ch1 s SER 52 N 0.38 4.58 0.54 1.11 1.04 -0.47 -5.01 113.70 115.87 3ch1 s SER 52 Ca -0.16 1.74 -0.16 0.00 0.48 0.00 0.00 55.95 57.85 3ch1 s SER 52 Cb -0.17 -2.47 -0.06 0.00 0.10 0.00 0.00 66.02 63.42 3ch1 s SER 52 CO 0.07 -1.97 1.01 -1.81 0.98 0.00 0.00 173.24 171.52 3ch1 s ASP 53 N -3.49 6.31 -0.34 7.02 1.01 -1.26 -4.79 116.67 121.13 3ch1 s ASP 53 Ca 0.61 1.66 -0.41 0.00 0.71 0.00 0.00 52.55 55.12 3ch1 s ASP 53 Cb -0.17 -2.52 -0.16 0.00 1.01 0.00 0.00 42.92 41.09 3ch1 s ASP 53 CO 0.56 -0.80 1.81 0.80 0.21 0.00 0.00 175.17 177.75 3ch1 n MET 54 N -1.75 0.89 -4.04 8.23 0.00 -1.26 -4.95 117.12 114.24 3ch1 n MET 54 Ca 0.07 0.31 -0.10 0.00 -0.00 0.00 0.00 57.70 57.99 3ch1 n MET 54 Cb 0.54 -2.02 -0.11 0.00 0.00 0.00 0.00 33.22 31.63 3ch1 n MET 54 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 175.97 174.85 3ch1 s SER 55 N 4.15 0.52 0.07 6.12 0.01 -1.25 -5.08 113.70 118.23 3ch1 s SER 55 Ca 1.03 -0.67 0.03 0.00 1.31 0.00 0.00 55.95 57.65 3ch1 s SER 55 Cb -1.14 0.11 -0.03 0.00 0.21 0.00 0.00 66.02 65.17 3ch1 s SER 55 CO 0.66 -0.36 -0.10 0.72 0.41 0.00 0.00 173.24 174.57 3ch1 s PHE 56 N -2.20 0.92 0.63 2.43 -0.12 -1.26 -1.91 117.98 116.46 3ch1 s PHE 56 Ca -0.07 -0.57 0.01 0.00 -0.05 0.00 0.00 56.93 56.25 3ch1 s PHE 56 Cb -0.05 -0.52 0.08 0.00 -0.63 0.00 0.00 43.02 41.90 3ch1 s PHE 56 CO -0.03 -0.04 0.88 -1.12 -0.05 0.00 0.00 175.22 174.86 3ch1 s SER 57 N -1.99 4.84 0.00 1.98 0.01 0.64 -4.95 113.70 114.23 3ch1 s SER 57 Ca -0.02 -0.24 0.22 0.00 1.31 0.00 0.00 55.95 57.22 3ch1 s SER 57 Cb -0.07 -0.38 1.09 0.00 0.21 0.00 0.00 66.02 66.88 3ch1 s SER 57 CO 0.00 -1.49 1.72 2.29 0.41 0.00 0.00 173.24 176.17 3ch1 n LYS 58 N -2.56 0.27 -0.18 12.44 2.85 -1.26 -0.20 118.16 129.52 3ch1 n LYS 58 Ca 0.12 0.08 0.08 0.00 -1.05 0.00 0.00 58.31 57.54 3ch1 n LYS 58 Cb 0.60 -1.50 0.24 0.00 -0.65 0.00 0.00 35.03 33.72 3ch1 n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 3ch1 n ASP 59 N -1.32 2.25 0.00 -5.58 5.75 -1.26 -4.95 116.55 111.44 3ch1 n ASP 59 Ca 0.10 -1.93 0.00 0.00 -0.01 0.00 0.00 54.79 52.95 3ch1 n ASP 59 Cb 0.19 -0.24 0.00 0.00 -1.03 0.00 0.00 41.12 40.04 3ch1 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3ch1 n TRP 60 N 0.72 0.00 -2.06 2.11 7.02 0.72 -5.03 117.44 120.92 3ch1 n TRP 60 Ca 0.15 0.00 -0.32 0.00 -1.02 0.00 0.00 57.50 56.31 3ch1 n TRP 60 Cb 0.37 0.00 0.01 0.00 -2.42 0.00 0.00 31.31 29.27 3ch1 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3ch1 s SER 61 N -1.32 5.94 0.24 -0.99 1.04 -1.26 -4.59 113.70 112.76 3ch1 s SER 61 Ca 0.00 1.72 0.01 0.00 0.48 0.00 0.00 55.95 58.16 3ch1 s SER 61 Cb 0.00 -2.52 -0.04 0.00 0.10 0.00 0.00 66.02 63.56 3ch1 s SER 61 CO 0.00 -1.06 0.41 -0.36 0.98 0.00 0.00 173.24 173.22 3ch1 s PHE 62 N -2.59 3.48 0.05 5.02 0.08 -0.35 -0.26 117.98 123.42 3ch1 s PHE 62 Ca 0.62 0.25 -0.09 0.00 0.12 0.00 0.00 56.93 57.82 3ch1 s PHE 62 Cb -0.14 -1.79 0.00 0.00 -0.57 0.00 0.00 43.02 40.52 3ch1 s PHE 62 CO 0.38 0.34 0.19 1.52 -0.10 0.00 0.00 175.22 177.56 3ch1 s TYR 63 N -1.99 0.09 -0.07 0.36 1.13 -0.80 -1.71 117.35 114.37 3ch1 s TYR 63 Ca 0.38 -0.37 -0.07 0.00 -1.41 0.00 0.00 57.07 55.59 3ch1 s TYR 63 Cb -0.10 -0.04 0.02 0.00 -1.10 0.00 0.00 41.96 40.73 3ch1 s TYR 63 CO 0.31 -0.46 0.20 0.42 -2.51 0.00 0.00 175.55 173.51 3ch1 s ILE 64 N -2.95 0.01 -0.29 -3.49 1.01 0.72 -3.97 121.20 112.24 3ch1 s ILE 64 Ca -0.02 -0.09 -0.06 0.00 0.00 0.00 0.00 60.65 60.47 3ch1 s ILE 64 Cb 0.01 -0.32 0.01 0.00 0.01 0.00 0.00 42.46 42.16 3ch1 s ILE 64 CO -0.06 -0.05 0.07 -0.22 0.00 0.00 0.00 174.94 174.68 3ch1 s LEU 65 N -0.11 3.76 0.05 2.97 2.96 -1.26 -0.75 118.68 126.31 3ch1 s LEU 65 Ca -0.02 -0.69 -0.11 0.00 -0.22 0.00 0.00 54.13 53.10 3ch1 s LEU 65 Cb -0.02 -1.86 -0.06 0.00 0.50 0.00 0.00 46.19 44.75 3ch1 s LEU 65 CO 0.01 -0.17 0.39 0.00 -1.32 0.00 0.00 176.35 175.25 3ch1 s ALA 66 N 1.49 3.73 0.05 5.97 0.00 0.38 -1.37 121.76 132.00 3ch1 s ALA 66 Ca 0.03 -0.36 -0.16 0.00 0.00 0.00 0.00 51.96 51.48 3ch1 s ALA 66 Cb -0.17 -2.28 0.03 0.00 0.00 0.00 0.00 23.12 20.69 3ch1 s ALA 66 CO 0.02 0.55 0.35 -3.38 0.00 0.00 0.00 175.76 173.30 3ch1 s HIS 67 N -1.32 -0.17 0.02 0.00 -3.43 0.68 -0.19 115.29 110.89 3ch1 s HIS 67 Ca 0.30 0.07 -0.18 0.00 -0.80 0.00 0.00 55.06 54.45 3ch1 s HIS 67 Cb -0.14 0.15 0.03 0.00 -1.43 0.00 0.00 32.58 31.19 3ch1 s HIS 67 CO 0.17 -0.54 0.40 -0.08 -2.00 0.00 0.00 174.74 172.68 3ch1 s THR 68 N -2.59 0.05 0.38 -5.38 -1.32 -0.72 -1.03 115.64 105.04 3ch1 s THR 68 Ca -0.05 -0.45 -0.25 0.00 -1.21 0.00 0.00 61.69 59.73 3ch1 s THR 68 Cb -0.01 -0.87 -0.09 0.00 -1.51 0.00 0.00 72.50 70.03 3ch1 s THR 68 CO -0.03 -0.25 1.08 -1.83 -2.21 0.00 0.00 174.62 171.38 3ch1 s GLU 69 N -2.07 4.22 -0.02 7.08 -1.05 -1.26 -0.00 118.70 125.59 3ch1 s GLU 69 Ca -0.08 1.62 -0.25 0.00 -0.15 0.00 0.00 54.97 56.11 3ch1 s GLU 69 Cb -0.02 -2.67 0.06 0.00 -0.44 0.00 0.00 34.13 31.05 3ch1 s GLU 69 CO 0.00 -0.12 0.56 -0.59 0.95 0.00 0.00 175.26 176.07 3ch1 s PHE 70 N -1.53 -0.50 -0.36 4.83 -0.71 -0.79 -4.84 117.98 114.09 3ch1 s PHE 70 Ca 0.55 0.78 0.04 0.00 -1.04 0.00 0.00 56.93 57.27 3ch1 s PHE 70 Cb -0.25 0.32 0.10 0.00 -1.21 0.00 0.00 43.02 41.98 3ch1 s PHE 70 CO 0.32 -0.57 0.07 0.99 -1.34 0.00 0.00 175.22 174.69 3ch1 s THR 71 N -1.51 2.31 0.43 -4.49 2.01 -1.26 -1.00 115.64 112.13 3ch1 s THR 71 Ca -0.10 -2.44 -0.23 0.00 0.31 0.00 0.00 61.69 59.23 3ch1 s THR 71 Cb -0.01 -2.70 -0.08 0.00 0.01 0.00 0.00 72.50 69.71 3ch1 s THR 71 CO 0.06 -0.62 1.07 -2.16 -0.69 0.00 0.00 174.62 172.28 3ch1 s PRO 72 N 0.79 3.98 0.39 4.92 0.04 -1.26 -4.74 135.00 139.11 3ch1 s PRO 72 Ca 0.12 1.54 0.08 0.00 0.04 0.00 0.00 61.00 62.77 3ch1 s PRO 72 Cb -0.20 -2.41 -0.07 0.00 0.04 0.00 0.00 34.50 31.86 3ch1 s PRO 72 CO -0.07 -0.30 -0.02 0.95 0.04 0.00 0.00 177.00 177.59 3ch1 s THR 73 N -1.70 2.11 0.26 1.26 -4.23 -1.26 0.07 115.64 112.14 3ch1 s THR 73 Ca 0.61 -2.06 -0.02 0.00 -1.18 0.00 0.00 61.69 59.04 3ch1 s THR 73 Cb -0.22 -2.87 0.24 0.00 1.34 0.00 0.00 72.50 70.98 3ch1 s THR 73 CO 0.27 -0.07 1.81 -0.08 -0.54 0.00 0.00 174.62 176.01 3ch1 h GLU 74 N 1.85 0.82 -0.00 3.99 4.57 -1.97 -3.31 114.58 120.53 3ch1 h GLU 74 Ca -0.43 -0.05 0.00 0.00 -1.18 0.00 0.00 59.36 57.70 3ch1 h GLU 74 Cb 1.24 -0.19 0.00 0.00 -0.16 0.00 0.00 28.75 29.65 3ch1 h GLU 74 CO 0.77 0.55 -0.20 0.25 -1.18 0.00 0.00 179.01 179.19 3ch1 n THR 75 N -4.71 0.00 -2.43 0.32 -2.24 -1.26 -4.96 114.28 99.00 3ch1 n THR 75 Ca 0.16 -0.40 -0.41 0.00 -2.27 0.00 0.00 64.05 61.12 3ch1 n THR 75 Cb 0.32 1.07 -0.03 0.00 -2.10 0.00 0.00 70.33 69.59 3ch1 n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3ch1 s ASP 76 N -1.28 7.12 -0.09 3.42 1.01 -1.25 -5.05 116.67 120.55 3ch1 s ASP 76 Ca 0.06 2.11 -0.05 0.00 0.71 0.00 0.00 52.55 55.38 3ch1 s ASP 76 Cb 0.06 -2.59 -0.04 0.00 1.01 0.00 0.00 42.92 41.36 3ch1 s ASP 76 CO 0.22 -0.38 0.12 0.42 0.21 0.00 0.00 175.17 175.77 3ch1 s THR 77 N 0.36 5.29 0.06 -1.27 -4.23 -1.26 -4.69 115.64 109.91 3ch1 s THR 77 Ca 0.54 0.06 0.08 0.00 -1.18 0.00 0.00 61.69 61.19 3ch1 s THR 77 Cb -0.31 -3.32 -0.03 0.00 1.34 0.00 0.00 72.50 70.18 3ch1 s THR 77 CO 0.33 0.56 -0.21 -0.31 -0.54 0.00 0.00 174.62 174.45 3ch1 s TYR 78 N -1.06 1.83 0.21 3.99 1.51 -1.26 -0.77 117.35 121.80 3ch1 s TYR 78 Ca 0.17 -0.39 -0.13 0.00 -1.01 0.00 0.00 57.07 55.71 3ch1 s TYR 78 Cb -0.12 -1.06 0.00 0.00 -0.11 0.00 0.00 41.96 40.67 3ch1 s TYR 78 CO 0.06 0.13 0.44 0.00 -1.11 0.00 0.00 175.55 175.07 3ch1 s ALA 79 N -0.91 -0.39 -0.07 3.71 0.00 -0.80 0.36 121.76 123.66 3ch1 s ALA 79 Ca 0.07 -0.68 0.02 0.00 0.00 0.00 0.00 51.96 51.38 3ch1 s ALA 79 Cb -0.09 0.94 0.01 0.00 0.00 0.00 0.00 23.12 23.98 3ch1 s ALA 79 CO 0.03 -0.78 -0.12 0.00 0.00 0.00 0.00 175.76 174.88 3ch1 s ARG 81 N 0.71 3.27 -0.15 0.00 3.52 0.92 -0.99 118.95 126.23 3ch1 s ARG 81 Ca -0.14 -0.68 0.01 0.00 -0.13 0.00 0.00 55.73 54.79 3ch1 s ARG 81 Cb -0.16 -2.87 0.00 0.00 -1.56 0.00 0.00 34.95 30.36 3ch1 s ARG 81 CO 0.03 -0.18 -0.18 0.08 -0.81 0.00 0.00 175.30 174.24 3ch1 s VAL 82 N 1.37 2.45 -0.23 7.11 1.01 0.59 -0.64 120.40 132.07 3ch1 s VAL 82 Ca 0.05 -0.84 -0.04 0.00 0.00 0.00 0.00 61.98 61.14 3ch1 s VAL 82 Cb -0.14 -2.02 -0.00 0.00 0.00 0.00 0.00 36.38 34.22 3ch1 s VAL 82 CO -0.05 0.53 -0.03 -0.75 0.00 0.00 0.00 175.10 174.79 3ch1 s LYS 83 N 0.79 3.27 -0.00 2.72 2.20 0.10 -0.74 119.74 128.08 3ch1 s LYS 83 Ca -0.06 -0.70 -0.04 0.00 -0.36 0.00 0.00 55.97 54.81 3ch1 s LYS 83 Cb -0.15 -3.04 -0.00 0.00 -1.51 0.00 0.00 37.83 33.12 3ch1 s LYS 83 CO -0.00 -0.25 0.07 -1.58 -0.36 0.00 0.00 175.35 173.23 3ch1 s HIS 84 N 1.46 0.07 0.56 4.03 2.46 -1.26 -1.18 115.29 121.43 3ch1 s HIS 84 Ca 0.05 -0.15 0.27 0.00 0.47 0.00 0.00 55.06 55.70 3ch1 s HIS 84 Cb -0.15 -0.07 1.48 0.00 -0.13 0.00 0.00 32.58 33.71 3ch1 s HIS 84 CO -0.03 -0.19 1.99 -0.44 -2.47 0.00 0.00 174.74 173.60 3ch1 h ASP 85 N 4.88 0.00 0.59 9.88 3.32 -1.93 -0.94 116.42 132.21 3ch1 h ASP 85 Ca -0.29 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.76 3ch1 h ASP 85 Cb 1.20 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.75 3ch1 h ASP 85 CO 0.42 0.00 0.00 -1.54 -1.72 0.00 0.00 179.24 176.40 3ch1 n SER 86 N -4.09 0.28 -4.22 6.45 3.41 -1.26 -4.72 113.62 109.47 3ch1 n SER 86 Ca 0.08 0.57 -0.29 0.00 -0.26 0.00 0.00 58.87 58.97 3ch1 n SER 86 Cb 0.57 -0.63 -0.16 0.00 -0.26 0.00 0.00 64.21 63.73 3ch1 n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 3ch1 s MET 87 N -3.13 2.09 0.14 4.33 -1.94 -0.36 -4.91 119.30 115.52 3ch1 s MET 87 Ca 0.06 -0.78 -0.15 0.00 -1.71 0.00 0.00 55.69 53.10 3ch1 s MET 87 Cb 0.09 -1.85 0.01 0.00 2.01 0.00 0.00 34.83 35.09 3ch1 s MET 87 CO 0.31 0.37 1.70 0.00 -0.01 0.00 0.00 175.02 177.39 3ch1 h ALA 88 N 5.99 0.55 -3.77 3.03 0.00 -1.84 -3.44 119.26 119.78 3ch1 h ALA 88 Ca -0.34 -0.13 -0.57 0.00 0.00 0.00 0.00 54.91 53.86 3ch1 h ALA 88 Cb 1.16 -0.17 -0.23 0.00 0.00 0.00 0.00 17.79 18.56 3ch1 h ALA 88 CO 0.47 0.15 -0.83 -1.21 0.00 0.00 0.00 179.25 177.83 3ch1 s GLU 89 N -5.59 1.20 0.55 0.00 0.41 -1.26 -5.10 118.70 108.90 3ch1 s GLU 89 Ca -0.13 -1.14 -0.20 0.00 -0.41 0.00 0.00 54.97 53.10 3ch1 s GLU 89 Cb 0.11 -1.45 -0.08 0.00 -1.78 0.00 0.00 34.13 30.92 3ch1 s GLU 89 CO 0.76 0.35 0.79 -2.30 -0.49 0.00 0.00 175.26 174.36 3ch1 n PRO 90 N 1.21 0.82 -4.16 0.39 -0.02 -1.26 -4.91 135.00 127.06 3ch1 n PRO 90 Ca -0.19 0.31 -0.34 0.00 -2.02 0.00 0.00 63.50 61.26 3ch1 n PRO 90 Cb 0.53 -1.93 -0.12 0.00 -0.02 0.00 0.00 33.50 31.96 3ch1 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3ch1 s LYS 91 N -2.30 3.71 -0.22 -0.52 2.20 0.08 -4.91 119.74 117.77 3ch1 s LYS 91 Ca 0.70 -0.48 -0.08 0.00 -0.36 0.00 0.00 55.97 55.75 3ch1 s LYS 91 Cb -0.46 -3.06 -0.04 0.00 -1.51 0.00 0.00 37.83 32.76 3ch1 s LYS 91 CO 0.52 0.13 0.07 0.99 -0.36 0.00 0.00 175.35 176.71 3ch1 s THR 92 N 0.68 4.57 -0.08 3.43 2.01 -1.26 -0.30 115.64 124.69 3ch1 s THR 92 Ca 0.00 -0.10 0.03 0.00 0.31 0.00 0.00 61.69 61.93 3ch1 s THR 92 Cb -0.14 -3.11 -0.02 0.00 0.01 0.00 0.00 72.50 69.25 3ch1 s THR 92 CO 0.02 0.38 -0.17 0.54 -0.69 0.00 0.00 174.62 174.70 3ch1 s VAL 93 N 1.11 2.72 0.10 3.82 0.11 -0.17 -4.96 120.40 123.14 3ch1 s VAL 93 Ca 0.04 -0.81 -0.12 0.00 -2.93 0.00 0.00 61.98 58.17 3ch1 s VAL 93 Cb -0.14 -2.08 -0.06 0.00 -1.53 0.00 0.00 36.38 32.57 3ch1 s VAL 93 CO 0.03 0.56 0.45 -0.31 -3.33 0.00 0.00 175.10 172.51 3ch1 s TYR 94 N -0.11 3.60 0.09 1.54 2.02 -1.26 -0.87 117.35 122.35 3ch1 s TYR 94 Ca -0.03 0.89 -0.31 0.00 -0.37 0.00 0.00 57.07 57.25 3ch1 s TYR 94 Cb -0.14 -2.24 -0.09 0.00 -0.40 0.00 0.00 41.96 39.10 3ch1 s TYR 94 CO 0.04 0.49 1.58 -0.46 -1.57 0.00 0.00 175.55 175.63 3ch1 s TRP 95 N -1.41 2.72 -0.19 2.71 -0.00 0.16 -4.85 118.94 118.08 3ch1 s TRP 95 Ca 0.34 0.51 0.01 0.00 -0.00 0.00 0.00 56.10 56.96 3ch1 s TRP 95 Cb -0.14 -3.90 0.02 0.00 -0.00 0.00 0.00 33.47 29.45 3ch1 s TRP 95 CO 0.18 -3.47 -0.18 0.34 -0.00 0.00 0.00 176.95 173.82 3ch1 s ASP 96 N 1.87 3.33 0.34 5.86 -1.08 -1.26 -4.73 116.67 120.99 3ch1 s ASP 96 Ca 0.71 -0.71 0.26 0.00 -0.52 0.00 0.00 52.55 52.29 3ch1 s ASP 96 Cb -0.40 -1.50 1.15 0.00 -1.46 0.00 0.00 42.92 40.71 3ch1 s ASP 96 CO 0.31 -0.02 1.78 0.08 0.52 0.00 0.00 175.17 177.84 3ch1 h ARG 97 N 7.93 0.00 -0.02 4.34 0.11 -1.94 -2.15 114.38 122.65 3ch1 h ARG 97 Ca -0.43 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.65 3ch1 h ARG 97 Cb 1.13 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.21 3ch1 h ARG 97 CO 0.62 0.00 -0.04 -0.25 0.10 0.00 0.00 179.97 180.40 3ch1 n ASP 98 N -2.42 1.70 0.00 0.08 8.00 -1.26 -4.81 116.55 117.84 3ch1 n ASP 98 Ca 0.01 -1.51 0.00 0.00 0.71 0.00 0.00 54.79 54.00 3ch1 n ASP 98 Cb 0.20 0.03 0.00 0.00 -0.02 0.00 0.00 41.12 41.32 3ch1 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04