#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 3.45 -0.09 9.51 -2.07 -1.26 -4.80 119.66 124.40 3ch1 s GLN 2 Ca 0.00 -0.32 0.03 0.00 -1.82 0.00 0.00 55.36 53.25 3ch1 s GLN 2 Cb 0.00 -3.08 -0.01 0.00 -1.09 0.00 0.00 33.01 28.82 3ch1 s GLN 2 CO 0.00 0.66 -0.19 0.15 -1.32 0.00 0.00 175.29 174.59 3ch1 s LYS 3 N -2.02 2.90 -0.05 9.60 1.02 -0.55 -4.94 119.74 125.70 3ch1 s LYS 3 Ca 0.29 -0.78 -0.21 0.00 0.02 0.00 0.00 55.97 55.28 3ch1 s LYS 3 Cb -0.13 -2.39 -0.05 0.00 -0.52 0.00 0.00 37.83 34.75 3ch1 s LYS 3 CO 0.20 0.34 0.60 0.95 -0.92 0.00 0.00 175.35 176.52 3ch1 s THR 4 N -0.03 5.02 0.30 2.17 -4.23 -1.26 -2.26 115.64 115.35 3ch1 s THR 4 Ca -0.05 1.23 -0.29 0.00 -1.18 0.00 0.00 61.69 61.39 3ch1 s THR 4 Cb -0.14 -3.93 -0.12 0.00 1.34 0.00 0.00 72.50 69.64 3ch1 s THR 4 CO 0.05 0.35 1.41 -0.81 -0.54 0.00 0.00 174.62 175.08 3ch1 n PRO 5 N 3.26 2.28 -3.71 3.99 -0.04 -1.26 -4.62 135.00 134.89 3ch1 n PRO 5 Ca -0.05 0.80 -0.37 0.00 -0.04 0.00 0.00 63.50 63.85 3ch1 n PRO 5 Cb 0.51 -2.47 -0.07 0.00 -0.04 0.00 0.00 33.50 31.44 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 3.88 -0.07 0.54 -1.52 -0.11 -4.93 119.66 116.30 3ch1 s GLN 6 Ca 0.61 -0.02 0.02 0.00 -1.95 0.00 0.00 55.36 54.02 3ch1 s GLN 6 Cb -0.57 -3.30 0.01 0.00 -0.22 0.00 0.00 33.01 28.93 3ch1 s GLN 6 CO 0.56 0.53 -0.14 0.42 -0.25 0.00 0.00 175.29 176.41 3ch1 s ILE 7 N -0.36 1.24 -0.02 1.08 1.01 -1.26 -0.92 121.20 121.97 3ch1 s ILE 7 Ca 0.15 -0.54 0.06 0.00 0.00 0.00 0.00 60.65 60.32 3ch1 s ILE 7 Cb -0.13 -1.12 -0.01 0.00 0.01 0.00 0.00 42.46 41.21 3ch1 s ILE 7 CO 0.04 0.38 -0.20 -1.10 0.00 0.00 0.00 174.94 174.06 3ch1 s GLN 8 N 0.62 1.66 -0.13 2.79 -0.21 -0.34 -4.98 119.66 119.07 3ch1 s GLN 8 Ca -0.15 -0.71 0.02 0.00 0.02 0.00 0.00 55.36 54.54 3ch1 s GLN 8 Cb -0.16 -1.59 0.01 0.00 1.00 0.00 0.00 33.01 32.28 3ch1 s GLN 8 CO 0.04 0.41 -0.18 0.08 -2.12 0.00 0.00 175.29 173.53 3ch1 s VAL 9 N -0.42 1.77 0.10 1.09 1.01 -1.26 -0.73 120.40 121.96 3ch1 s VAL 9 Ca 0.06 -0.80 -0.26 0.00 0.00 0.00 0.00 61.98 60.98 3ch1 s VAL 9 Cb -0.08 -1.60 0.08 0.00 0.00 0.00 0.00 36.38 34.78 3ch1 s VAL 9 CO -0.00 0.49 0.96 -0.72 0.00 0.00 0.00 175.10 175.83 3ch1 s TYR 10 N 1.01 -0.18 0.14 5.22 1.13 -0.87 -4.46 117.35 119.33 3ch1 s TYR 10 Ca -0.04 -0.06 0.04 0.00 -1.41 0.00 0.00 57.07 55.60 3ch1 s TYR 10 Cb -0.15 0.60 -0.04 0.00 -1.10 0.00 0.00 41.96 41.28 3ch1 s TYR 10 CO -0.04 -0.71 0.13 -1.54 -2.51 0.00 0.00 175.55 170.88 3ch1 s SER 11 N -2.81 5.57 0.06 -0.18 1.04 -1.26 0.27 113.70 116.39 3ch1 s SER 11 Ca 0.10 -0.07 -0.31 0.00 0.48 0.00 0.00 55.95 56.15 3ch1 s SER 11 Cb -0.01 -1.48 -0.18 0.00 0.10 0.00 0.00 66.02 64.45 3ch1 s SER 11 CO -0.01 0.10 1.52 -0.09 0.98 0.00 0.00 173.24 175.74 3ch1 h ARG 12 N 2.68 -0.79 -6.25 4.02 2.43 -1.34 -3.45 114.38 111.68 3ch1 h ARG 12 Ca -0.47 0.05 -0.46 0.00 -0.81 0.00 0.00 59.98 58.29 3ch1 h ARG 12 Cb 1.19 0.18 -0.01 0.00 -0.42 0.00 0.00 29.97 30.90 3ch1 h ARG 12 CO 0.64 -0.50 -0.41 -1.01 -1.51 0.00 0.00 179.97 177.19 3ch1 s HIS 13 N -5.72 3.16 0.24 2.20 3.76 -1.26 -5.05 115.29 112.62 3ch1 s HIS 13 Ca -0.17 -0.17 -0.31 0.00 -0.15 0.00 0.00 55.06 54.26 3ch1 s HIS 13 Cb 0.03 -1.77 -0.12 0.00 1.11 0.00 0.00 32.58 31.83 3ch1 s HIS 13 CO 0.59 0.21 1.59 -2.30 -0.85 0.00 0.00 174.74 173.99 3ch1 n PRO 14 N -1.47 2.50 -2.46 8.40 -0.02 -1.26 -4.89 135.00 135.80 3ch1 n PRO 14 Ca -0.04 0.89 -0.39 0.00 -2.02 0.00 0.00 63.50 61.95 3ch1 n PRO 14 Cb 0.58 -2.67 -0.04 0.00 -0.02 0.00 0.00 33.50 31.35 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 0.21 4.45 -0.06 0.52 0.04 -1.26 -5.03 135.00 133.87 3ch1 s PRO 15 Ca 0.70 1.75 -0.02 0.00 0.04 0.00 0.00 61.00 63.47 3ch1 s PRO 15 Cb -0.56 -2.97 0.04 0.00 0.04 0.00 0.00 34.50 31.05 3ch1 s PRO 15 CO 0.42 0.05 0.11 -2.00 0.04 0.00 0.00 177.00 175.63 3ch1 s GLU 16 N -1.81 0.01 0.19 4.56 2.12 -1.26 -5.11 118.70 117.40 3ch1 s GLU 16 Ca 0.49 0.41 -0.33 0.00 0.36 0.00 0.00 54.97 55.90 3ch1 s GLU 16 Cb -0.30 -0.29 -0.15 0.00 0.26 0.00 0.00 34.13 33.66 3ch1 s GLU 16 CO 0.38 -0.25 1.32 0.09 -0.54 0.00 0.00 175.26 176.26 3ch1 n ASN 17 N 4.81 2.13 0.00 -1.70 3.02 -1.26 -1.54 115.26 120.72 3ch1 n ASN 17 Ca -0.14 1.13 0.00 0.00 -0.03 0.00 0.00 54.58 55.54 3ch1 n ASN 17 Cb 0.50 -1.32 0.00 0.00 -0.61 0.00 0.00 39.78 38.35 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 2.26 2.64 3.63 7.41 0.00 0.15 -4.99 105.19 116.30 3ch1 n GLY 18 Ca 0.14 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.78 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 0.00 4.06 0.29 1.61 2.20 -0.59 -4.92 119.74 122.39 3ch1 s LYS 19 Ca 0.00 0.01 -0.30 0.00 -0.36 0.00 0.00 55.97 55.32 3ch1 s LYS 19 Cb 0.00 -3.61 -0.13 0.00 -1.51 0.00 0.00 37.83 32.58 3ch1 s LYS 19 CO 0.00 -0.16 1.33 -2.30 -0.36 0.00 0.00 175.35 173.87 3ch1 n PRO 20 N 4.92 2.03 -3.05 4.03 -0.02 -1.26 -4.36 135.00 137.29 3ch1 n PRO 20 Ca -0.10 0.72 -0.09 0.00 -2.02 0.00 0.00 63.50 62.01 3ch1 n PRO 20 Cb 0.51 -2.32 -0.01 0.00 -0.02 0.00 0.00 33.50 31.65 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 1.51 -0.95 -4.12 2.55 2.85 0.00 -5.01 115.26 112.10 3ch1 n ASN 21 Ca 0.09 -2.18 -0.27 0.00 -0.11 0.00 0.00 54.58 52.11 3ch1 n ASN 21 Cb 0.33 1.73 -0.16 0.00 1.24 0.00 0.00 39.78 42.92 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 -2.64 1.48 -0.25 -1.44 1.01 -1.26 -1.86 121.20 116.23 3ch1 s ILE 22 Ca 0.17 -0.71 -0.10 0.00 0.00 0.00 0.00 60.65 60.01 3ch1 s ILE 22 Cb -0.01 -1.29 -0.04 0.00 0.01 0.00 0.00 42.46 41.13 3ch1 s ILE 22 CO 0.12 0.43 0.15 -0.22 0.00 0.00 0.00 174.94 175.42 3ch1 s LEU 23 N 0.26 3.90 -0.12 2.97 2.96 0.10 -0.78 118.68 127.99 3ch1 s LEU 23 Ca -0.10 -0.01 -0.07 0.00 -0.22 0.00 0.00 54.13 53.74 3ch1 s LEU 23 Cb -0.14 -2.06 -0.04 0.00 0.50 0.00 0.00 46.19 44.45 3ch1 s LEU 23 CO 0.04 0.00 0.13 0.20 -1.32 0.00 0.00 176.35 175.40 3ch1 s ASN 24 N 1.42 6.29 -0.24 3.68 0.01 0.14 -1.77 114.94 124.48 3ch1 s ASN 24 Ca 0.07 0.44 0.02 0.00 -0.71 0.00 0.00 52.86 52.68 3ch1 s ASN 24 Cb -0.15 -2.02 0.05 0.00 0.41 0.00 0.00 41.25 39.54 3ch1 s ASN 24 CO 0.07 0.41 -0.10 0.00 -1.51 0.00 0.00 177.10 175.96 3ch1 s TYR 26 N 1.24 3.19 -0.16 0.00 5.04 0.10 -0.47 117.35 126.28 3ch1 s TYR 26 Ca -0.06 -1.14 0.00 0.00 -2.44 0.00 0.00 57.07 53.43 3ch1 s TYR 26 Cb -0.19 -2.27 0.00 0.00 0.35 0.00 0.00 41.96 39.86 3ch1 s TYR 26 CO -0.06 -0.63 -0.15 0.08 -1.34 0.00 0.00 175.55 173.44 3ch1 s VAL 27 N 1.47 2.62 0.21 3.14 1.01 0.04 -1.20 120.40 127.69 3ch1 s VAL 27 Ca 0.01 -0.78 0.02 0.00 0.00 0.00 0.00 61.98 61.23 3ch1 s VAL 27 Cb -0.18 -2.11 -0.05 0.00 0.00 0.00 0.00 36.38 34.04 3ch1 s VAL 27 CO 0.03 0.51 0.04 0.42 0.00 0.00 0.00 175.10 176.10 3ch1 s THR 28 N 0.93 0.63 -1.30 3.92 -4.23 -0.10 0.01 115.64 115.51 3ch1 s THR 28 Ca -0.03 -1.99 -0.03 0.00 -1.18 0.00 0.00 61.69 58.46 3ch1 s THR 28 Cb -0.15 -2.33 0.00 0.00 1.34 0.00 0.00 72.50 71.36 3ch1 s THR 28 CO -0.02 -0.28 0.36 0.00 -0.54 0.00 0.00 174.62 174.14 3ch1 n GLN 29 N -0.33 -3.25 -4.20 3.99 1.13 -0.71 -0.93 117.38 113.08 3ch1 n GLN 29 Ca -0.04 0.75 -0.26 0.00 -1.94 0.00 0.00 57.00 55.52 3ch1 n GLN 29 Cb 0.64 -5.23 -0.07 0.00 0.11 0.00 0.00 30.24 25.70 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 -2.99 2.87 -0.24 1.08 -0.71 -1.02 -4.16 117.98 112.81 3ch1 s PHE 30 Ca 0.18 -0.13 -0.21 0.00 -1.04 0.00 0.00 56.93 55.72 3ch1 s PHE 30 Cb -0.08 -1.37 0.06 0.00 -1.21 0.00 0.00 43.02 40.42 3ch1 s PHE 30 CO 0.22 0.53 0.62 -1.58 -1.34 0.00 0.00 175.22 173.67 3ch1 s HIS 31 N -1.84 -0.71 0.94 3.49 2.46 -0.96 -1.27 115.29 117.41 3ch1 s HIS 31 Ca 0.29 1.69 -0.12 0.00 0.47 0.00 0.00 55.06 57.39 3ch1 s HIS 31 Cb -0.09 0.26 0.16 0.00 -0.13 0.00 0.00 32.58 32.78 3ch1 s HIS 31 CO 0.20 -0.34 1.09 -1.25 -2.47 0.00 0.00 174.74 171.97 3ch1 s PRO 32 N 0.44 0.87 0.55 2.88 0.04 -1.26 -1.49 135.00 137.02 3ch1 s PRO 32 Ca -0.01 0.64 0.32 0.00 0.04 0.00 0.00 61.00 61.99 3ch1 s PRO 32 Cb -0.04 -1.78 1.50 0.00 0.04 0.00 0.00 34.50 34.22 3ch1 s PRO 32 CO -0.01 -2.46 2.05 -1.00 0.04 0.00 0.00 177.00 175.62 3ch1 h PRO 33 N -1.70 0.00 -6.54 0.56 0.13 -2.00 -3.43 132.00 119.02 3ch1 h PRO 33 Ca -0.52 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.08 3ch1 h PRO 33 Cb 1.31 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.46 3ch1 h PRO 33 CO 0.57 0.07 0.77 -1.58 -0.23 0.00 0.00 178.00 177.59 3ch1 s HIS 34 N -3.88 3.15 -0.03 1.56 5.65 -1.26 -5.00 115.29 115.48 3ch1 s HIS 34 Ca -0.01 0.86 -0.22 0.00 0.25 0.00 0.00 55.06 55.95 3ch1 s HIS 34 Cb 0.11 -3.73 0.04 0.00 -1.18 0.00 0.00 32.58 27.82 3ch1 s HIS 34 CO 0.55 -2.61 0.46 -1.50 -0.65 0.00 0.00 174.74 170.99 3ch1 s ILE 35 N 1.28 0.03 -0.19 0.89 2.07 -1.26 -4.69 121.20 119.33 3ch1 s ILE 35 Ca 0.66 -0.28 -0.01 0.00 -1.41 0.00 0.00 60.65 59.61 3ch1 s ILE 35 Cb -0.38 -0.78 0.01 0.00 0.13 0.00 0.00 42.46 41.45 3ch1 s ILE 35 CO 0.30 -0.15 -0.13 -1.61 -1.91 0.00 0.00 174.94 171.44 3ch1 s GLU 36 N -1.27 3.17 -0.13 3.50 2.02 -0.23 -5.01 118.70 120.76 3ch1 s GLU 36 Ca -0.13 -0.74 0.02 0.00 0.02 0.00 0.00 54.97 54.15 3ch1 s GLU 36 Cb -0.03 -2.75 0.01 0.00 0.10 0.00 0.00 34.13 31.46 3ch1 s GLU 36 CO 0.07 -0.18 -0.20 0.42 0.02 0.00 0.00 175.26 175.39 3ch1 s ILE 37 N 1.31 1.89 -0.03 -1.63 1.01 -1.26 0.04 121.20 122.53 3ch1 s ILE 37 Ca 0.04 -0.88 0.07 0.00 0.00 0.00 0.00 60.65 59.88 3ch1 s ILE 37 Cb -0.14 -1.68 -0.02 0.00 0.01 0.00 0.00 42.46 40.64 3ch1 s ILE 37 CO -0.08 0.52 -0.23 -1.10 0.00 0.00 0.00 174.94 174.05 3ch1 s GLN 38 N 0.87 2.00 -0.10 2.79 -0.21 0.39 -5.00 119.66 120.40 3ch1 s GLN 38 Ca -0.07 -0.83 -0.02 0.00 0.02 0.00 0.00 55.36 54.46 3ch1 s GLN 38 Cb -0.15 -1.87 -0.03 0.00 1.00 0.00 0.00 33.01 31.95 3ch1 s GLN 38 CO -0.02 0.46 -0.02 -1.64 -2.12 0.00 0.00 175.29 171.96 3ch1 s MET 39 N -0.44 3.15 0.00 2.91 -1.94 -1.26 -0.08 119.30 121.64 3ch1 s MET 39 Ca 0.06 -0.45 0.07 0.00 -1.71 0.00 0.00 55.69 53.66 3ch1 s MET 39 Cb -0.10 -2.81 -0.02 0.00 2.01 0.00 0.00 34.83 33.91 3ch1 s MET 39 CO 0.00 0.57 -0.23 -0.51 -0.01 0.00 0.00 175.02 174.84 3ch1 s LEU 40 N -0.53 2.08 -0.20 -0.03 1.43 -0.08 -0.60 118.68 120.75 3ch1 s LEU 40 Ca 0.09 -0.45 0.00 0.00 -1.03 0.00 0.00 54.13 52.74 3ch1 s LEU 40 Cb -0.12 -1.16 0.02 0.00 0.03 0.00 0.00 46.19 44.97 3ch1 s LEU 40 CO 0.02 0.26 -0.16 -0.75 0.23 0.00 0.00 176.35 175.95 3ch1 s LYS 41 N -0.73 2.96 -1.62 1.70 2.20 0.56 -1.99 119.74 122.81 3ch1 s LYS 41 Ca 0.09 -0.86 -0.14 0.00 -0.36 0.00 0.00 55.97 54.69 3ch1 s LYS 41 Cb -0.09 -2.70 0.12 0.00 -1.51 0.00 0.00 37.83 33.65 3ch1 s LYS 41 CO -0.00 -0.26 0.74 0.09 -0.36 0.00 0.00 175.35 175.56 3ch1 n ASN 42 N 4.63 -2.89 0.00 1.43 3.02 0.03 -1.24 115.26 120.24 3ch1 n ASN 42 Ca -0.20 -0.98 0.00 0.00 -0.03 0.00 0.00 54.58 53.37 3ch1 n ASN 42 Cb 0.49 -2.95 0.00 0.00 -0.61 0.00 0.00 39.78 36.71 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 -1.56 0.79 3.35 7.41 0.00 -1.26 -5.03 105.19 108.89 3ch1 n GLY 43 Ca -0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.12 3.22 -0.41 1.61 3.01 -0.37 -5.03 119.74 121.65 3ch1 s LYS 44 Ca 0.00 -0.72 -0.44 0.00 -1.01 0.00 0.00 55.97 53.80 3ch1 s LYS 44 Cb 0.00 -2.54 -0.18 0.00 -1.01 0.00 0.00 37.83 34.10 3ch1 s LYS 44 CO 0.00 0.25 1.72 1.63 0.51 0.00 0.00 175.35 179.46 3ch1 n LYS 45 N 3.38 0.47 -2.59 1.68 4.76 -1.26 -0.32 118.16 124.27 3ch1 n LYS 45 Ca -0.18 0.17 -0.42 0.00 -2.87 0.00 0.00 58.31 55.00 3ch1 n LYS 45 Cb 0.53 -1.76 -0.03 0.00 -1.84 0.00 0.00 35.03 31.93 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 3.58 4.56 0.11 -0.18 1.01 0.23 -4.85 121.20 125.66 3ch1 s ILE 46 Ca 1.04 1.85 -0.05 0.00 0.00 0.00 0.00 60.65 63.49 3ch1 s ILE 46 Cb -1.32 -4.19 -0.22 0.00 0.01 0.00 0.00 42.46 36.74 3ch1 s ILE 46 CO 0.74 0.02 1.24 1.55 0.00 0.00 0.00 174.94 178.49 3ch1 h PRO 47 N 7.19 0.39 -2.07 2.79 0.13 -1.92 -3.39 132.00 135.11 3ch1 h PRO 47 Ca -0.33 -0.49 -0.78 0.00 -0.87 0.00 0.00 66.00 63.53 3ch1 h PRO 47 Cb 1.16 0.15 -0.27 0.00 0.13 0.00 0.00 31.00 32.18 3ch1 h PRO 47 CO 0.85 1.16 1.06 0.36 -0.23 0.00 0.00 178.00 181.21 3ch1 n LYS 48 N -3.69 3.50 -3.13 0.86 0.00 -1.26 -4.98 118.16 109.45 3ch1 n LYS 48 Ca -0.08 -3.82 -0.40 0.00 -0.00 0.00 0.00 58.31 54.01 3ch1 n LYS 48 Cb 0.90 -2.33 -0.06 0.00 -0.00 0.00 0.00 35.03 33.54 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 -4.80 5.01 0.05 0.58 1.01 -1.26 -4.84 120.40 116.14 3ch1 s VAL 49 Ca 0.49 1.11 -0.21 0.00 0.00 0.00 0.00 61.98 63.37 3ch1 s VAL 49 Cb 0.37 -3.92 -0.06 0.00 0.00 0.00 0.00 36.38 32.77 3ch1 s VAL 49 CO -0.33 0.07 0.62 -1.61 0.00 0.00 0.00 175.10 173.85 3ch1 s GLU 50 N 2.22 4.32 -0.08 2.72 2.02 -0.20 -4.91 118.70 124.79 3ch1 s GLU 50 Ca 0.26 0.81 0.04 0.00 0.02 0.00 0.00 54.97 56.11 3ch1 s GLU 50 Cb -0.16 -3.30 0.00 0.00 0.10 0.00 0.00 34.13 30.78 3ch1 s GLU 50 CO 0.09 0.48 -0.20 1.41 0.02 0.00 0.00 175.26 177.06 3ch1 s MET 51 N -0.61 2.46 0.78 1.61 1.75 -1.26 -0.27 119.30 123.75 3ch1 s MET 51 Ca 0.31 -0.72 -0.11 0.00 -1.25 0.00 0.00 55.69 53.93 3ch1 s MET 51 Cb -0.19 -1.94 0.06 0.00 2.84 0.00 0.00 34.83 35.59 3ch1 s MET 51 CO 0.19 0.17 1.09 -1.54 -0.65 0.00 0.00 175.02 174.29 3ch1 s SER 52 N 0.33 4.47 0.55 1.11 1.04 -0.48 -5.01 113.70 115.70 3ch1 s SER 52 Ca -0.14 1.80 -0.16 0.00 0.48 0.00 0.00 55.95 57.93 3ch1 s SER 52 Cb -0.16 -2.50 -0.06 0.00 0.10 0.00 0.00 66.02 63.40 3ch1 s SER 52 CO 0.06 -2.05 1.01 -1.81 0.98 0.00 0.00 173.24 171.43 3ch1 s ASP 53 N -3.41 6.33 -0.34 7.02 1.01 -1.26 -4.79 116.67 121.23 3ch1 s ASP 53 Ca 0.61 1.64 -0.41 0.00 0.71 0.00 0.00 52.55 55.10 3ch1 s ASP 53 Cb -0.17 -2.51 -0.16 0.00 1.01 0.00 0.00 42.92 41.08 3ch1 s ASP 53 CO 0.56 -0.79 1.77 0.80 0.21 0.00 0.00 175.17 177.72 3ch1 n MET 54 N -1.80 0.88 -4.01 8.23 1.56 -1.26 -4.95 117.12 115.76 3ch1 n MET 54 Ca 0.07 0.32 -0.09 0.00 -0.27 0.00 0.00 57.70 57.73 3ch1 n MET 54 Cb 0.54 -1.99 -0.11 0.00 2.15 0.00 0.00 33.22 33.81 3ch1 n MET 54 CO 0.00 0.00 0.00 -1.12 -0.73 0.00 0.00 175.97 174.12 3ch1 s SER 55 N 3.85 0.34 0.10 6.12 0.01 -1.26 -5.09 113.70 117.77 3ch1 s SER 55 Ca 1.02 -0.64 0.04 0.00 1.31 0.00 0.00 55.95 57.68 3ch1 s SER 55 Cb -1.16 0.12 -0.04 0.00 0.21 0.00 0.00 66.02 65.16 3ch1 s SER 55 CO 0.68 -0.38 -0.11 0.72 0.41 0.00 0.00 173.24 174.57 3ch1 s PHE 56 N -2.11 1.08 0.57 2.43 -0.12 -1.26 -2.09 117.98 116.49 3ch1 s PHE 56 Ca -0.10 -0.63 0.03 0.00 -0.05 0.00 0.00 56.93 56.19 3ch1 s PHE 56 Cb -0.05 -0.59 0.06 0.00 -0.63 0.00 0.00 43.02 41.80 3ch1 s PHE 56 CO -0.03 0.01 0.80 -1.12 -0.05 0.00 0.00 175.22 174.83 3ch1 s SER 57 N -2.37 5.09 0.00 1.98 0.01 0.59 -4.96 113.70 114.05 3ch1 s SER 57 Ca 0.05 -0.27 0.18 0.00 1.31 0.00 0.00 55.95 57.22 3ch1 s SER 57 Cb -0.04 -0.48 0.88 0.00 0.21 0.00 0.00 66.02 66.59 3ch1 s SER 57 CO 0.00 -1.28 1.55 2.29 0.41 0.00 0.00 173.24 176.22 3ch1 n LYS 58 N -2.37 0.20 -0.24 12.44 2.85 -1.26 0.05 118.16 129.84 3ch1 n LYS 58 Ca 0.11 0.13 0.08 0.00 -1.05 0.00 0.00 58.31 57.58 3ch1 n LYS 58 Cb 0.60 -1.50 0.21 0.00 -0.65 0.00 0.00 35.03 33.69 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 -1.33 2.53 0.00 -5.58 5.75 -1.26 -4.94 116.55 111.72 3ch1 n ASP 59 Ca 0.08 -2.00 0.00 0.00 -0.01 0.00 0.00 54.79 52.86 3ch1 n ASP 59 Cb 0.16 -0.32 0.00 0.00 -1.03 0.00 0.00 41.12 39.93 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 0.89 0.00 -2.13 2.11 7.02 0.11 -5.02 117.44 120.40 3ch1 n TRP 60 Ca 0.16 0.00 -0.32 0.00 -1.02 0.00 0.00 57.50 56.32 3ch1 n TRP 60 Cb 0.40 0.00 -0.01 0.00 -2.42 0.00 0.00 31.31 29.28 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 -1.51 6.15 0.19 -0.99 1.04 -1.26 -4.60 113.70 112.72 3ch1 s SER 61 Ca 0.00 1.65 0.01 0.00 0.48 0.00 0.00 55.95 58.10 3ch1 s SER 61 Cb 0.00 -2.51 -0.04 0.00 0.10 0.00 0.00 66.02 63.57 3ch1 s SER 61 CO 0.00 -0.91 0.35 -0.36 0.98 0.00 0.00 173.24 173.29 3ch1 s PHE 62 N -2.65 3.48 0.04 5.02 0.08 -0.40 -0.30 117.98 123.25 3ch1 s PHE 62 Ca 0.60 0.21 -0.07 0.00 0.12 0.00 0.00 56.93 57.79 3ch1 s PHE 62 Cb -0.13 -1.75 -0.00 0.00 -0.57 0.00 0.00 43.02 40.57 3ch1 s PHE 62 CO 0.38 0.43 0.13 1.52 -0.10 0.00 0.00 175.22 177.59 3ch1 s TYR 63 N -1.84 0.14 -0.05 0.36 1.13 -0.89 -1.74 117.35 114.47 3ch1 s TYR 63 Ca 0.36 -0.40 -0.05 0.00 -1.41 0.00 0.00 57.07 55.57 3ch1 s TYR 63 Cb -0.11 -0.10 0.01 0.00 -1.10 0.00 0.00 41.96 40.67 3ch1 s TYR 63 CO 0.29 -0.38 0.14 0.42 -2.51 0.00 0.00 175.55 173.51 3ch1 s ILE 64 N -2.53 0.01 -0.29 -3.49 1.01 0.10 -4.01 121.20 112.01 3ch1 s ILE 64 Ca -0.06 -0.10 -0.06 0.00 0.00 0.00 0.00 60.65 60.43 3ch1 s ILE 64 Cb -0.01 -0.24 0.01 0.00 0.01 0.00 0.00 42.46 42.23 3ch1 s ILE 64 CO -0.04 -0.05 0.06 -0.22 0.00 0.00 0.00 174.94 174.69 3ch1 s LEU 65 N -0.13 3.73 0.05 2.97 2.96 -1.26 -0.78 118.68 126.23 3ch1 s LEU 65 Ca -0.02 -0.70 -0.11 0.00 -0.22 0.00 0.00 54.13 53.08 3ch1 s LEU 65 Cb -0.02 -1.85 -0.06 0.00 0.50 0.00 0.00 46.19 44.76 3ch1 s LEU 65 CO 0.00 -0.17 0.40 0.00 -1.32 0.00 0.00 176.35 175.26 3ch1 s ALA 66 N 1.48 3.72 0.04 5.97 0.00 0.38 -1.38 121.76 131.98 3ch1 s ALA 66 Ca 0.03 -0.33 -0.15 0.00 0.00 0.00 0.00 51.96 51.51 3ch1 s ALA 66 Cb -0.17 -2.31 0.03 0.00 0.00 0.00 0.00 23.12 20.67 3ch1 s ALA 66 CO 0.02 0.54 0.34 -3.38 0.00 0.00 0.00 175.76 173.27 3ch1 s HIS 67 N -1.29 -0.16 0.03 0.00 -3.43 0.63 -0.10 115.29 110.97 3ch1 s HIS 67 Ca 0.30 0.06 -0.17 0.00 -0.80 0.00 0.00 55.06 54.45 3ch1 s HIS 67 Cb -0.15 0.14 0.03 0.00 -1.43 0.00 0.00 32.58 31.17 3ch1 s HIS 67 CO 0.16 -0.53 0.37 -0.08 -2.00 0.00 0.00 174.74 172.67 3ch1 s THR 68 N -2.51 0.06 0.35 -5.38 -1.32 -0.73 -1.03 115.64 105.08 3ch1 s THR 68 Ca -0.05 -0.51 -0.25 0.00 -1.21 0.00 0.00 61.69 59.67 3ch1 s THR 68 Cb -0.01 -0.89 -0.10 0.00 -1.51 0.00 0.00 72.50 69.99 3ch1 s THR 68 CO -0.03 -0.28 0.98 -1.83 -2.21 0.00 0.00 174.62 171.25 3ch1 s GLU 69 N -2.25 4.45 0.01 7.08 -1.05 -1.26 0.03 118.70 125.71 3ch1 s GLU 69 Ca -0.07 1.40 -0.18 0.00 -0.15 0.00 0.00 54.97 55.97 3ch1 s GLU 69 Cb -0.02 -2.72 0.03 0.00 -0.44 0.00 0.00 34.13 30.98 3ch1 s GLU 69 CO -0.01 0.14 0.39 -0.59 0.95 0.00 0.00 175.26 176.14 3ch1 s PHE 70 N -1.63 -0.26 -0.33 4.83 -0.71 -0.78 -4.84 117.98 114.27 3ch1 s PHE 70 Ca 0.52 0.31 0.03 0.00 -1.04 0.00 0.00 56.93 56.75 3ch1 s PHE 70 Cb -0.20 0.18 0.09 0.00 -1.21 0.00 0.00 43.02 41.88 3ch1 s PHE 70 CO 0.25 -0.49 0.04 0.99 -1.34 0.00 0.00 175.22 174.67 3ch1 s THR 71 N -1.88 2.44 0.43 -4.49 2.01 -1.26 -0.82 115.64 112.07 3ch1 s THR 71 Ca -0.09 -2.12 -0.22 0.00 0.31 0.00 0.00 61.69 59.58 3ch1 s THR 71 Cb -0.02 -2.69 -0.10 0.00 0.01 0.00 0.00 72.50 69.69 3ch1 s THR 71 CO 0.02 -0.47 0.97 -2.16 -0.69 0.00 0.00 174.62 172.28 3ch1 s PRO 72 N 0.99 4.18 0.38 4.92 0.04 -1.26 -4.77 135.00 139.48 3ch1 s PRO 72 Ca 0.06 1.21 0.06 0.00 0.04 0.00 0.00 61.00 62.37 3ch1 s PRO 72 Cb -0.20 -2.25 -0.08 0.00 0.04 0.00 0.00 34.50 32.02 3ch1 s PRO 72 CO -0.06 -0.08 0.02 0.95 0.04 0.00 0.00 177.00 177.86 3ch1 s THR 73 N -2.05 1.78 0.30 1.26 -4.23 -1.26 0.32 115.64 111.76 3ch1 s THR 73 Ca 0.62 -2.01 0.00 0.00 -1.18 0.00 0.00 61.69 59.12 3ch1 s THR 73 Cb -0.12 -2.93 0.28 0.00 1.34 0.00 0.00 72.50 71.07 3ch1 s THR 73 CO 0.16 -0.01 1.91 -0.08 -0.54 0.00 0.00 174.62 176.06 3ch1 h GLU 74 N 1.87 1.02 -0.00 3.99 4.57 -1.97 -3.31 114.58 120.76 3ch1 h GLU 74 Ca -0.43 -0.06 0.00 0.00 -1.18 0.00 0.00 59.36 57.69 3ch1 h GLU 74 Cb 1.24 -0.23 0.00 0.00 -0.16 0.00 0.00 28.75 29.60 3ch1 h GLU 74 CO 0.78 0.68 -0.25 0.25 -1.18 0.00 0.00 179.01 179.28 3ch1 n THR 75 N -4.49 0.00 -2.35 0.32 -2.24 -1.26 -4.97 114.28 99.29 3ch1 n THR 75 Ca 0.14 -0.37 -0.42 0.00 -2.27 0.00 0.00 64.05 61.13 3ch1 n THR 75 Cb 0.20 1.04 -0.03 0.00 -2.10 0.00 0.00 70.33 69.43 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 -1.42 7.03 -0.10 3.42 1.01 -1.25 -5.05 116.67 120.31 3ch1 s ASP 76 Ca 0.04 2.19 -0.06 0.00 0.71 0.00 0.00 52.55 55.43 3ch1 s ASP 76 Cb 0.05 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.35 3ch1 s ASP 76 CO 0.24 -0.46 0.14 0.42 0.21 0.00 0.00 175.17 175.72 3ch1 s THR 77 N 0.47 5.44 0.07 -1.27 -4.23 -1.26 -4.73 115.64 110.14 3ch1 s THR 77 Ca 0.57 0.14 0.08 0.00 -1.18 0.00 0.00 61.69 61.30 3ch1 s THR 77 Cb -0.33 -3.39 -0.03 0.00 1.34 0.00 0.00 72.50 70.09 3ch1 s THR 77 CO 0.33 0.58 -0.21 -0.31 -0.54 0.00 0.00 174.62 174.47 3ch1 s TYR 78 N -1.06 1.86 0.20 3.99 1.51 -1.26 -0.79 117.35 121.79 3ch1 s TYR 78 Ca 0.16 -0.39 -0.14 0.00 -1.01 0.00 0.00 57.07 55.69 3ch1 s TYR 78 Cb -0.12 -1.07 0.01 0.00 -0.11 0.00 0.00 41.96 40.67 3ch1 s TYR 78 CO 0.06 0.15 0.46 0.00 -1.11 0.00 0.00 175.55 175.11 3ch1 s ALA 79 N -0.96 -0.54 -0.07 3.71 0.00 -0.84 0.42 121.76 123.47 3ch1 s ALA 79 Ca 0.08 -0.55 0.02 0.00 0.00 0.00 0.00 51.96 51.51 3ch1 s ALA 79 Cb -0.09 0.90 0.01 0.00 0.00 0.00 0.00 23.12 23.94 3ch1 s ALA 79 CO 0.03 -0.78 -0.13 0.00 0.00 0.00 0.00 175.76 174.88 3ch1 s ARG 81 N 0.71 3.29 -0.14 0.00 3.52 0.89 -0.98 118.95 126.23 3ch1 s ARG 81 Ca -0.14 -0.68 0.02 0.00 -0.13 0.00 0.00 55.73 54.80 3ch1 s ARG 81 Cb -0.16 -2.84 0.00 0.00 -1.56 0.00 0.00 34.95 30.39 3ch1 s ARG 81 CO 0.03 -0.13 -0.19 0.08 -0.81 0.00 0.00 175.30 174.28 3ch1 s VAL 82 N 1.23 2.32 -0.21 7.11 1.01 0.58 -0.46 120.40 131.99 3ch1 s VAL 82 Ca 0.03 -0.90 -0.03 0.00 0.00 0.00 0.00 61.98 61.08 3ch1 s VAL 82 Cb -0.14 -1.94 -0.01 0.00 0.00 0.00 0.00 36.38 34.29 3ch1 s VAL 82 CO -0.04 0.54 -0.06 -0.75 0.00 0.00 0.00 175.10 174.79 3ch1 s LYS 83 N 0.74 3.37 -0.03 2.72 2.20 0.11 -0.86 119.74 127.99 3ch1 s LYS 83 Ca -0.08 -0.64 -0.07 0.00 -0.36 0.00 0.00 55.97 54.82 3ch1 s LYS 83 Cb -0.16 -2.94 0.01 0.00 -1.51 0.00 0.00 37.83 33.23 3ch1 s LYS 83 CO 0.00 -0.14 0.16 -1.58 -0.36 0.00 0.00 175.35 173.44 3ch1 s HIS 84 N 1.31 -0.07 0.55 4.03 2.46 -1.26 -1.06 115.29 121.24 3ch1 s HIS 84 Ca 0.04 0.14 0.29 0.00 0.47 0.00 0.00 55.06 56.00 3ch1 s HIS 84 Cb -0.14 0.01 1.46 0.00 -0.13 0.00 0.00 32.58 33.77 3ch1 s HIS 84 CO -0.03 -0.21 1.92 -0.44 -2.47 0.00 0.00 174.74 173.51 3ch1 h ASP 85 N 4.93 0.00 0.64 9.88 3.32 -1.93 -1.15 116.42 132.11 3ch1 h ASP 85 Ca -0.28 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.77 3ch1 h ASP 85 Cb 1.19 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.74 3ch1 h ASP 85 CO 0.40 0.00 0.00 -1.54 -1.72 0.00 0.00 179.24 176.38 3ch1 n SER 86 N -4.13 0.33 -4.24 6.45 3.41 -1.26 -4.71 113.62 109.47 3ch1 n SER 86 Ca 0.13 0.58 -0.30 0.00 -0.26 0.00 0.00 58.87 59.02 3ch1 n SER 86 Cb 0.78 -0.65 -0.16 0.00 -0.26 0.00 0.00 64.21 63.92 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 -3.15 2.33 0.15 4.33 -1.94 -0.44 -4.91 119.30 115.67 3ch1 s MET 87 Ca 0.06 -0.84 -0.15 0.00 -1.71 0.00 0.00 55.69 53.05 3ch1 s MET 87 Cb 0.10 -2.00 0.03 0.00 2.01 0.00 0.00 34.83 34.96 3ch1 s MET 87 CO 0.34 0.37 1.78 0.00 -0.01 0.00 0.00 175.02 177.49 3ch1 h ALA 88 N 6.05 0.58 -3.78 3.03 0.00 -1.84 -3.44 119.26 119.86 3ch1 h ALA 88 Ca -0.33 -0.07 -0.60 0.00 0.00 0.00 0.00 54.91 53.90 3ch1 h ALA 88 Cb 1.17 -0.18 -0.22 0.00 0.00 0.00 0.00 17.79 18.56 3ch1 h ALA 88 CO 0.47 0.09 -0.84 -1.21 0.00 0.00 0.00 179.25 177.76 3ch1 s GLU 89 N -5.93 1.24 0.53 0.00 0.41 -1.26 -5.10 118.70 108.60 3ch1 s GLU 89 Ca -0.13 -1.21 -0.20 0.00 -0.41 0.00 0.00 54.97 53.02 3ch1 s GLU 89 Cb 0.11 -1.57 -0.08 0.00 -1.78 0.00 0.00 34.13 30.81 3ch1 s GLU 89 CO 0.74 0.37 0.82 -2.30 -0.49 0.00 0.00 175.26 174.41 3ch1 n PRO 90 N 1.08 0.88 -4.22 0.39 -0.02 -1.26 -4.91 135.00 126.95 3ch1 n PRO 90 Ca -0.19 0.33 -0.34 0.00 -2.02 0.00 0.00 63.50 61.28 3ch1 n PRO 90 Cb 0.53 -1.96 -0.12 0.00 -0.02 0.00 0.00 33.50 31.93 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 3.66 -0.21 -0.52 2.20 -0.04 -4.92 119.74 117.61 3ch1 s LYS 91 Ca 0.70 -0.51 -0.07 0.00 -0.36 0.00 0.00 55.97 55.72 3ch1 s LYS 91 Cb -0.47 -3.01 -0.03 0.00 -1.51 0.00 0.00 37.83 32.81 3ch1 s LYS 91 CO 0.52 0.13 0.06 0.99 -0.36 0.00 0.00 175.35 176.70 3ch1 s THR 92 N 0.67 4.51 -0.08 3.43 2.01 -1.26 -0.31 115.64 124.61 3ch1 s THR 92 Ca -0.01 -0.12 0.03 0.00 0.31 0.00 0.00 61.69 61.91 3ch1 s THR 92 Cb -0.14 -3.07 -0.01 0.00 0.01 0.00 0.00 72.50 69.29 3ch1 s THR 92 CO 0.02 0.40 -0.19 0.54 -0.69 0.00 0.00 174.62 174.70 3ch1 s VAL 93 N 1.01 2.61 0.12 3.82 0.11 -0.16 -4.96 120.40 122.95 3ch1 s VAL 93 Ca 0.04 -0.85 -0.11 0.00 -2.93 0.00 0.00 61.98 58.13 3ch1 s VAL 93 Cb -0.14 -2.02 -0.06 0.00 -1.53 0.00 0.00 36.38 32.63 3ch1 s VAL 93 CO 0.03 0.56 0.46 -0.31 -3.33 0.00 0.00 175.10 172.51 3ch1 s TYR 94 N -0.10 3.57 0.10 1.54 2.02 -1.26 -0.76 117.35 122.46 3ch1 s TYR 94 Ca -0.04 0.86 -0.31 0.00 -0.37 0.00 0.00 57.07 57.22 3ch1 s TYR 94 Cb -0.14 -2.22 -0.08 0.00 -0.40 0.00 0.00 41.96 39.12 3ch1 s TYR 94 CO 0.04 0.46 1.51 -0.46 -1.57 0.00 0.00 175.55 175.53 3ch1 s TRP 95 N -1.47 2.93 -0.18 2.71 -0.00 0.17 -4.84 118.94 118.25 3ch1 s TRP 95 Ca 0.36 0.68 0.01 0.00 -0.00 0.00 0.00 56.10 57.15 3ch1 s TRP 95 Cb -0.14 -3.82 0.03 0.00 -0.00 0.00 0.00 33.47 29.54 3ch1 s TRP 95 CO 0.19 -3.07 -0.17 0.34 -0.00 0.00 0.00 176.95 174.24 3ch1 s ASP 96 N 1.56 3.18 0.36 5.86 -1.08 -1.26 -4.73 116.67 120.56 3ch1 s ASP 96 Ca 0.68 -0.71 0.27 0.00 -0.52 0.00 0.00 52.55 52.28 3ch1 s ASP 96 Cb -0.39 -1.40 1.18 0.00 -1.46 0.00 0.00 42.92 40.86 3ch1 s ASP 96 CO 0.30 -0.04 1.81 0.08 0.52 0.00 0.00 175.17 177.84 3ch1 h ARG 97 N 7.95 0.00 -0.01 4.34 0.11 -1.95 -2.10 114.38 122.72 3ch1 h ARG 97 Ca -0.40 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.68 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 0.58 0.00 -0.02 -0.25 0.10 0.00 0.00 179.97 180.38 3ch1 n ASP 98 N -2.50 1.50 0.00 0.08 8.00 -1.26 -4.81 116.55 117.56 3ch1 n ASP 98 Ca 0.01 -1.46 0.00 0.00 0.71 0.00 0.00 54.79 54.05 3ch1 n ASP 98 Cb 0.22 0.01 0.00 0.00 -0.02 0.00 0.00 41.12 41.33 3ch1 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04