#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u58 s GLN 2 N 0.00 2.76 -0.09 0.38 -1.52 -1.26 -4.00 119.66 115.94 1u58 s GLN 2 Ca 0.00 -0.75 0.01 0.00 -1.95 0.00 0.00 55.36 52.67 1u58 s GLN 2 Cb 0.00 -2.36 0.02 0.00 -0.22 0.00 0.00 33.01 30.45 1u58 s GLN 2 CO 0.00 -0.14 -0.10 0.21 -0.25 0.00 0.00 175.29 175.01 1u58 s LYS 3 N 1.16 1.60 0.20 2.91 2.20 0.51 -4.96 119.74 123.37 1u58 s LYS 3 Ca 0.00 -0.33 -0.30 0.00 -0.36 0.00 0.00 55.97 54.99 1u58 s LYS 3 Cb -0.14 -1.50 -0.08 0.00 -1.51 0.00 0.00 37.83 34.60 1u58 s LYS 3 CO -0.08 -0.14 0.99 0.95 -0.36 0.00 0.00 175.35 176.71 1u58 s THR 4 N 1.23 4.09 0.55 3.43 -4.23 -1.26 -2.14 115.64 117.31 1u58 s THR 4 Ca -0.04 1.94 -0.20 0.00 -1.18 0.00 0.00 61.69 62.21 1u58 s THR 4 Cb -0.14 -4.23 -0.05 0.00 1.34 0.00 0.00 72.50 69.41 1u58 s THR 4 CO -0.03 0.40 1.16 -2.16 -0.54 0.00 0.00 174.62 173.44 1u58 s PRO 5 N -0.75 3.29 -0.04 3.99 0.04 -1.26 -4.46 135.00 135.80 1u58 s PRO 5 Ca 0.44 1.69 -0.07 0.00 0.04 0.00 0.00 61.00 63.11 1u58 s PRO 5 Cb -0.27 -2.02 -0.04 0.00 0.04 0.00 0.00 34.50 32.21 1u58 s PRO 5 CO 0.33 -0.92 0.23 -1.14 0.04 0.00 0.00 177.00 175.54 1u58 s GLN 6 N -3.24 3.55 -0.08 4.56 0.74 0.78 -4.93 119.66 121.04 1u58 s GLN 6 Ca 0.73 -0.08 -0.00 0.00 0.05 0.00 0.00 55.36 56.06 1u58 s GLN 6 Cb -0.26 -3.13 0.02 0.00 1.10 0.00 0.00 33.01 30.74 1u58 s GLN 6 CO 0.29 0.70 -0.04 0.42 -0.55 0.00 0.00 175.29 176.11 1u58 s ILE 7 N -1.20 0.64 -0.08 -2.34 1.01 -1.26 -0.67 121.20 117.31 1u58 s ILE 7 Ca 0.23 -0.09 0.04 0.00 0.00 0.00 0.00 60.65 60.83 1u58 s ILE 7 Cb -0.13 -0.72 0.00 0.00 0.01 0.00 0.00 42.46 41.63 1u58 s ILE 7 CO 0.12 0.29 -0.20 -1.10 0.00 0.00 0.00 174.94 174.05 1u58 s GLN 8 N 1.56 2.46 -0.12 2.79 -0.21 -0.27 -4.99 119.66 120.89 1u58 s GLN 8 Ca -0.00 -0.72 0.03 0.00 0.02 0.00 0.00 55.36 54.69 1u58 s GLN 8 Cb -0.13 -1.94 0.01 0.00 1.00 0.00 0.00 33.01 31.95 1u58 s GLN 8 CO -0.04 0.17 -0.21 0.08 -2.12 0.00 0.00 175.29 173.16 1u58 s VAL 9 N 0.34 1.92 0.06 1.09 1.01 -1.26 -0.68 120.40 122.89 1u58 s VAL 9 Ca -0.14 -0.92 -0.27 0.00 0.00 0.00 0.00 61.98 60.65 1u58 s VAL 9 Cb -0.16 -1.69 0.09 0.00 0.00 0.00 0.00 36.38 34.61 1u58 s VAL 9 CO 0.06 0.53 0.81 -0.72 0.00 0.00 0.00 175.10 175.78 1u58 s TYR 10 N 0.65 -0.37 0.29 5.22 -0.85 -0.63 -4.60 117.35 117.06 1u58 s TYR 10 Ca -0.12 0.18 0.06 0.00 -0.52 0.00 0.00 57.07 56.67 1u58 s TYR 10 Cb -0.16 0.56 -0.02 0.00 0.38 0.00 0.00 41.96 42.72 1u58 s TYR 10 CO 0.03 -0.68 0.41 -1.54 -1.52 0.00 0.00 175.55 172.25 1u58 s SER 11 N -2.62 6.11 0.14 -0.18 1.04 -1.26 -0.41 113.70 116.52 1u58 s SER 11 Ca 0.05 -0.08 -0.16 0.00 0.48 0.00 0.00 55.95 56.24 1u58 s SER 11 Cb -0.01 -1.51 -0.00 0.00 0.10 0.00 0.00 66.02 64.59 1u58 s SER 11 CO -0.08 -0.26 1.72 -0.09 0.98 0.00 0.00 173.24 175.50 1u58 h ARG 12 N 1.03 0.56 -5.66 4.02 2.43 -1.56 -3.45 114.38 111.76 1u58 h ARG 12 Ca -0.49 -0.08 -0.48 0.00 -0.81 0.00 0.00 59.98 58.13 1u58 h ARG 12 Cb 1.24 -0.10 -0.14 0.00 -0.42 0.00 0.00 29.97 30.55 1u58 h ARG 12 CO 0.57 0.49 -0.73 -1.01 -1.51 0.00 0.00 179.97 177.77 1u58 s HIS 13 N -5.73 1.82 0.27 2.20 3.76 -1.26 -5.05 115.29 111.30 1u58 s HIS 13 Ca -0.13 -0.54 -0.30 0.00 -0.15 0.00 0.00 55.06 53.93 1u58 s HIS 13 Cb 0.10 -0.85 -0.13 0.00 1.11 0.00 0.00 32.58 32.81 1u58 s HIS 13 CO 0.74 0.41 1.34 -2.30 -0.85 0.00 0.00 174.74 174.09 1u58 n PRO 14 N -0.43 1.99 -2.39 8.40 -0.02 -1.26 -4.88 135.00 136.40 1u58 n PRO 14 Ca -0.07 0.70 -0.42 0.00 -2.02 0.00 0.00 63.50 61.69 1u58 n PRO 14 Cb 0.60 -2.32 -0.03 0.00 -0.02 0.00 0.00 33.50 31.74 1u58 n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1u58 s PRO 15 N -0.84 4.43 -0.13 0.52 0.04 -1.26 -5.03 135.00 132.73 1u58 s PRO 15 Ca 0.65 1.81 0.01 0.00 0.04 0.00 0.00 61.00 63.51 1u58 s PRO 15 Cb -0.64 -3.32 0.02 0.00 0.04 0.00 0.00 34.50 30.59 1u58 s PRO 15 CO 0.53 -0.25 -0.17 -1.21 0.04 0.00 0.00 177.00 175.94 1u58 s GLU 16 N 0.92 2.45 -0.01 4.56 2.02 -1.26 -5.10 118.70 122.27 1u58 s GLU 16 Ca 0.59 -0.64 -0.38 0.00 0.02 0.00 0.00 54.97 54.56 1u58 s GLU 16 Cb -0.31 -2.10 -0.17 0.00 0.10 0.00 0.00 34.13 31.65 1u58 s GLU 16 CO 0.30 -0.11 1.41 0.09 0.02 0.00 0.00 175.26 176.97 1u58 n ASN 17 N 4.36 1.64 0.00 -0.19 3.02 -1.26 -0.95 115.26 121.88 1u58 n ASN 17 Ca -0.19 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.48 1u58 n ASN 17 Cb 0.51 -1.15 0.00 0.00 -0.61 0.00 0.00 39.78 38.53 1u58 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1u58 n GLY 18 N 2.82 0.82 3.50 7.41 0.00 0.07 -4.99 105.19 114.83 1u58 n GLY 18 Ca 0.21 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.89 1u58 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1u58 s LYS 19 N -0.08 3.00 0.55 1.61 2.20 -0.12 -5.01 119.74 121.89 1u58 s LYS 19 Ca 0.00 -0.60 -0.21 0.00 -0.36 0.00 0.00 55.97 54.79 1u58 s LYS 19 Cb 0.00 -2.61 -0.05 0.00 -1.51 0.00 0.00 37.83 33.66 1u58 s LYS 19 CO 0.00 0.49 1.34 -2.14 -0.36 0.00 0.00 175.35 174.68 1u58 s PRO 20 N -0.34 3.11 0.32 4.03 0.02 -1.26 -4.26 135.00 136.62 1u58 s PRO 20 Ca 0.04 2.20 -0.18 0.00 0.02 0.00 0.00 61.00 63.08 1u58 s PRO 20 Cb -0.13 -2.22 0.05 0.00 0.02 0.00 0.00 34.50 32.22 1u58 s PRO 20 CO 0.02 -1.20 0.82 1.21 -0.33 0.00 0.00 177.00 177.52 1u58 s ASN 21 N -1.01 -0.06 -0.04 2.53 3.84 0.24 -4.98 114.94 115.46 1u58 s ASN 21 Ca 0.72 -0.93 0.05 0.00 0.21 0.00 0.00 52.86 52.91 1u58 s ASN 21 Cb -0.40 0.76 -0.01 0.00 -0.55 0.00 0.00 41.25 41.06 1u58 s ASN 21 CO 0.46 -1.48 -0.18 -0.63 -2.79 0.00 0.00 177.10 172.48 1u58 s ILE 22 N -2.66 1.46 -0.12 -5.21 1.01 -1.26 -0.09 121.20 114.33 1u58 s ILE 22 Ca 0.15 -0.75 -0.02 0.00 0.00 0.00 0.00 60.65 60.03 1u58 s ILE 22 Cb -0.05 -1.24 -0.03 0.00 0.01 0.00 0.00 42.46 41.15 1u58 s ILE 22 CO 0.09 0.42 -0.02 -0.22 0.00 0.00 0.00 174.94 175.20 1u58 s LEU 23 N -0.09 3.37 -0.02 2.97 2.96 0.34 -1.22 118.68 127.00 1u58 s LEU 23 Ca -0.01 -0.01 0.08 0.00 -0.22 0.00 0.00 54.13 53.97 1u58 s LEU 23 Cb -0.10 -1.79 -0.02 0.00 0.50 0.00 0.00 46.19 44.78 1u58 s LEU 23 CO 0.01 0.27 -0.25 0.20 -1.32 0.00 0.00 176.35 175.27 1u58 s ASN 24 N -0.26 2.88 -0.29 3.68 0.01 0.45 -1.17 114.94 120.24 1u58 s ASN 24 Ca 0.05 -0.45 0.02 0.00 -0.71 0.00 0.00 52.86 51.77 1u58 s ASN 24 Cb -0.13 -0.32 0.08 0.00 0.41 0.00 0.00 41.25 41.30 1u58 s ASN 24 CO 0.02 0.30 -0.00 0.00 -1.51 0.00 0.00 177.10 175.91 1u58 s TYR 26 N 1.17 3.17 -0.13 0.00 5.04 0.14 -0.95 117.35 125.79 1u58 s TYR 26 Ca 0.02 -0.20 0.02 0.00 -2.44 0.00 0.00 57.07 54.47 1u58 s TYR 26 Cb -0.19 -2.34 0.00 0.00 0.35 0.00 0.00 41.96 39.78 1u58 s TYR 26 CO -0.09 -0.29 -0.21 0.08 -1.34 0.00 0.00 175.55 173.70 1u58 s VAL 27 N 1.69 2.25 0.24 3.14 1.01 -0.43 -1.11 120.40 127.18 1u58 s VAL 27 Ca 0.06 -0.93 -0.01 0.00 0.00 0.00 0.00 61.98 61.10 1u58 s VAL 27 Cb -0.16 -1.90 -0.03 0.00 0.00 0.00 0.00 36.38 34.29 1u58 s VAL 27 CO 0.08 0.54 0.22 0.42 0.00 0.00 0.00 175.10 176.36 1u58 s THR 28 N 0.66 0.00 -1.36 3.92 -4.23 0.15 -1.32 115.64 113.46 1u58 s THR 28 Ca -0.10 -1.91 0.00 0.00 -1.18 0.00 0.00 61.69 58.50 1u58 s THR 28 Cb -0.16 -2.47 0.00 0.00 1.34 0.00 0.00 72.50 71.20 1u58 s THR 28 CO 0.02 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.10 1u58 n GLN 29 N -0.36 -1.06 -3.89 3.99 1.13 -0.69 -0.15 117.38 116.35 1u58 n GLN 29 Ca 0.03 0.84 -0.22 0.00 -1.94 0.00 0.00 57.00 55.71 1u58 n GLN 29 Cb 0.65 -5.04 -0.04 0.00 0.11 0.00 0.00 30.24 25.91 1u58 n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 1u58 s PHE 30 N -2.62 2.86 -0.28 1.08 -0.71 -1.17 -4.34 117.98 112.79 1u58 s PHE 30 Ca 0.00 -0.32 -0.21 0.00 -1.04 0.00 0.00 56.93 55.36 1u58 s PHE 30 Cb 0.00 -1.75 0.13 0.00 -1.21 0.00 0.00 43.02 40.18 1u58 s PHE 30 CO 0.00 0.22 1.00 -1.58 -1.34 0.00 0.00 175.22 173.53 1u58 s HIS 31 N -2.33 -0.53 1.07 3.49 2.46 -0.91 -0.66 115.29 117.88 1u58 s HIS 31 Ca 0.40 1.18 -0.17 0.00 0.47 0.00 0.00 55.06 56.95 1u58 s HIS 31 Cb -0.05 0.37 0.23 0.00 -0.13 0.00 0.00 32.58 33.00 1u58 s HIS 31 CO 0.26 -0.26 1.17 -1.25 -2.47 0.00 0.00 174.74 172.19 1u58 s PRO 32 N 0.68 -0.20 0.40 2.88 0.04 -1.26 -0.36 135.00 137.18 1u58 s PRO 32 Ca -0.02 -0.06 0.27 0.00 0.04 0.00 0.00 61.00 61.23 1u58 s PRO 32 Cb -0.05 -1.72 0.86 0.00 0.04 0.00 0.00 34.50 33.64 1u58 s PRO 32 CO -0.10 -3.03 1.78 -1.00 0.04 0.00 0.00 177.00 174.68 1u58 h PRO 33 N -2.09 0.00 -6.67 0.56 0.13 -1.99 -3.44 132.00 118.50 1u58 h PRO 33 Ca -0.46 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.14 1u58 h PRO 33 Cb 1.29 0.00 0.05 0.00 0.13 0.00 0.00 31.00 32.46 1u58 h PRO 33 CO 0.42 0.00 0.78 -1.58 -0.23 0.00 0.00 178.00 177.39 1u58 s HIS 34 N -3.35 3.09 -0.04 1.56 2.46 -1.26 -4.98 115.29 112.77 1u58 s HIS 34 Ca 0.05 0.91 -0.30 0.00 0.47 0.00 0.00 55.06 56.20 1u58 s HIS 34 Cb 0.08 -3.81 0.08 0.00 -0.13 0.00 0.00 32.58 28.80 1u58 s HIS 34 CO 0.57 -2.78 0.72 -1.50 -2.47 0.00 0.00 174.74 169.28 1u58 s ILE 35 N 0.52 0.00 -0.06 0.89 2.07 -1.26 -4.67 121.20 118.69 1u58 s ILE 35 Ca 0.63 0.00 0.04 0.00 -1.41 0.00 0.00 60.65 59.92 1u58 s ILE 35 Cb -0.41 -1.00 -0.00 0.00 0.13 0.00 0.00 42.46 41.18 1u58 s ILE 35 CO 0.37 0.00 -0.20 -1.61 -1.91 0.00 0.00 174.94 171.59 1u58 s GLU 36 N -1.54 2.28 -0.07 3.50 2.02 -0.65 -5.00 118.70 119.24 1u58 s GLU 36 Ca -0.08 -0.73 0.01 0.00 0.02 0.00 0.00 54.97 54.19 1u58 s GLU 36 Cb -0.00 -1.88 0.02 0.00 0.10 0.00 0.00 34.13 32.37 1u58 s GLU 36 CO 0.06 0.24 -0.06 0.42 0.02 0.00 0.00 175.26 175.94 1u58 s ILE 37 N 0.13 0.71 -0.04 -1.63 1.01 -1.26 -1.19 121.20 118.92 1u58 s ILE 37 Ca -0.09 -0.17 0.04 0.00 0.00 0.00 0.00 60.65 60.44 1u58 s ILE 37 Cb -0.14 -0.73 -0.00 0.00 0.01 0.00 0.00 42.46 41.59 1u58 s ILE 37 CO 0.04 0.28 -0.17 -1.58 0.00 0.00 0.00 174.94 173.51 1u58 s GLN 38 N 1.23 1.79 -0.00 2.79 2.00 -0.14 -4.99 119.66 122.34 1u58 s GLN 38 Ca -0.06 -0.61 -0.02 0.00 -2.00 0.00 0.00 55.36 52.67 1u58 s GLN 38 Cb -0.14 -1.56 -0.04 0.00 0.80 0.00 0.00 33.01 32.07 1u58 s GLN 38 CO -0.02 0.25 0.18 -1.64 -0.50 0.00 0.00 175.29 173.56 1u58 s MET 39 N 0.03 3.42 0.02 1.67 -1.94 -1.26 -0.15 119.30 121.09 1u58 s MET 39 Ca -0.04 -0.34 0.05 0.00 -1.71 0.00 0.00 55.69 53.65 1u58 s MET 39 Cb -0.11 -3.08 -0.02 0.00 2.01 0.00 0.00 34.83 33.63 1u58 s MET 39 CO 0.02 0.67 -0.15 -0.51 -0.01 0.00 0.00 175.02 175.04 1u58 s LEU 40 N -1.99 2.10 -0.09 -0.03 1.43 0.31 -0.61 118.68 119.79 1u58 s LEU 40 Ca 0.28 -0.37 0.01 0.00 -1.03 0.00 0.00 54.13 53.02 1u58 s LEU 40 Cb -0.13 -0.70 0.02 0.00 0.03 0.00 0.00 46.19 45.41 1u58 s LEU 40 CO 0.19 0.11 -0.11 -0.75 0.23 0.00 0.00 176.35 176.02 1u58 s LYS 41 N -0.76 1.78 -1.51 1.70 2.20 0.11 -1.30 119.74 121.96 1u58 s LYS 41 Ca 0.04 -0.40 -0.03 0.00 -0.36 0.00 0.00 55.97 55.21 1u58 s LYS 41 Cb -0.07 -1.60 0.03 0.00 -1.51 0.00 0.00 37.83 34.68 1u58 s LYS 41 CO 0.00 -0.10 0.34 0.09 -0.36 0.00 0.00 175.35 175.32 1u58 n ASN 42 N 4.30 -0.34 0.00 1.43 3.02 0.35 -1.90 115.26 122.12 1u58 n ASN 42 Ca -0.19 -1.11 0.00 0.00 -0.03 0.00 0.00 54.58 53.26 1u58 n ASN 42 Cb 0.51 -2.47 0.00 0.00 -0.61 0.00 0.00 39.78 37.21 1u58 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1u58 n GLY 43 N -2.07 0.87 3.54 7.41 0.00 -1.26 -5.00 105.19 108.68 1u58 n GLY 43 Ca -0.25 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.47 1u58 n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1u58 s LYS 44 N -0.23 2.12 0.33 1.61 2.20 -0.80 -5.09 119.74 119.89 1u58 s LYS 44 Ca 0.00 -1.00 -0.29 0.00 -0.36 0.00 0.00 55.97 54.33 1u58 s LYS 44 Cb 0.00 -2.27 -0.10 0.00 -1.51 0.00 0.00 37.83 33.94 1u58 s LYS 44 CO 0.00 0.52 1.38 -1.59 -0.36 0.00 0.00 175.35 175.30 1u58 s LYS 45 N -1.89 4.27 -0.13 4.03 -2.85 -1.26 -0.72 119.74 121.19 1u58 s LYS 45 Ca 0.18 2.34 -0.22 0.00 -1.00 0.00 0.00 55.97 57.27 1u58 s LYS 45 Cb -0.11 -3.04 -0.03 0.00 -2.06 0.00 0.00 37.83 32.59 1u58 s LYS 45 CO 0.10 -0.32 0.67 0.42 0.10 0.00 0.00 175.35 176.32 1u58 s ILE 46 N -0.99 5.03 0.12 3.79 1.01 0.22 -4.79 121.20 125.60 1u58 s ILE 46 Ca 0.51 1.33 -0.03 0.00 0.00 0.00 0.00 60.65 62.46 1u58 s ILE 46 Cb -0.42 -4.00 -0.20 0.00 0.01 0.00 0.00 42.46 37.85 1u58 s ILE 46 CO 0.55 0.19 1.28 1.55 0.00 0.00 0.00 174.94 178.50 1u58 h PRO 47 N 7.06 0.33 -4.10 2.79 0.13 -1.93 -3.41 132.00 132.87 1u58 h PRO 47 Ca -0.36 -0.40 -0.73 0.00 -0.87 0.00 0.00 66.00 63.63 1u58 h PRO 47 Cb 1.17 0.13 -0.30 0.00 0.13 0.00 0.00 31.00 32.13 1u58 h PRO 47 CO 0.77 1.11 -0.30 0.15 -0.23 0.00 0.00 178.00 179.49 1u58 s LYS 48 N -3.09 2.69 -0.11 0.86 1.02 -1.26 -5.02 119.74 114.83 1u58 s LYS 48 Ca -0.05 -2.00 0.02 0.00 0.02 0.00 0.00 55.97 53.97 1u58 s LYS 48 Cb 0.09 -3.99 0.01 0.00 -0.52 0.00 0.00 37.83 33.42 1u58 s LYS 48 CO 0.86 -1.21 -0.16 0.08 -0.92 0.00 0.00 175.35 174.00 1u58 s VAL 49 N 0.96 1.57 -0.10 3.17 1.01 -1.26 -4.71 120.40 121.04 1u58 s VAL 49 Ca 0.09 -0.70 -0.13 0.00 0.00 0.00 0.00 61.98 61.25 1u58 s VAL 49 Cb -0.23 -1.42 -0.05 0.00 0.00 0.00 0.00 36.38 34.68 1u58 s VAL 49 CO -0.02 0.45 0.31 -1.61 0.00 0.00 0.00 175.10 174.23 1u58 s GLU 50 N 0.86 4.00 -0.14 2.72 2.02 0.42 -4.88 118.70 123.70 1u58 s GLU 50 Ca -0.09 0.16 -0.04 0.00 0.02 0.00 0.00 54.97 55.02 1u58 s GLU 50 Cb -0.15 -3.32 -0.03 0.00 0.10 0.00 0.00 34.13 30.72 1u58 s GLU 50 CO 0.00 0.47 0.01 -1.64 0.02 0.00 0.00 175.26 174.12 1u58 s MET 51 N -0.27 3.58 0.94 1.61 -1.94 -1.26 -0.27 119.30 121.68 1u58 s MET 51 Ca 0.19 -0.43 -0.12 0.00 -1.71 0.00 0.00 55.69 53.62 1u58 s MET 51 Cb -0.14 -2.98 0.16 0.00 2.01 0.00 0.00 34.83 33.88 1u58 s MET 51 CO 0.07 0.39 1.09 -1.54 -0.01 0.00 0.00 175.02 175.01 1u58 s SER 52 N 0.00 3.01 0.51 3.03 1.04 0.33 -5.02 113.70 116.60 1u58 s SER 52 Ca 0.03 1.54 -0.22 0.00 0.48 0.00 0.00 55.95 57.79 1u58 s SER 52 Cb -0.13 -2.21 -0.07 0.00 0.10 0.00 0.00 66.02 63.71 1u58 s SER 52 CO 0.02 -2.94 1.09 0.47 0.98 0.00 0.00 173.24 172.86 1u58 n ASP 53 N -4.09 1.53 -4.79 7.02 8.00 -1.26 -4.69 116.55 118.28 1u58 n ASP 53 Ca 0.07 0.95 -0.39 0.00 0.71 0.00 0.00 54.79 56.13 1u58 n ASP 53 Cb 0.55 -1.43 -0.06 0.00 -0.02 0.00 0.00 41.12 40.16 1u58 n ASP 53 CO 0.00 0.00 0.00 -0.32 -0.39 0.00 0.00 177.20 176.49 1u58 s MET 54 N -2.47 4.35 0.02 -1.24 -2.45 -1.26 -4.56 119.30 111.69 1u58 s MET 54 Ca 0.69 0.91 0.00 0.00 -1.25 0.00 0.00 55.69 56.04 1u58 s MET 54 Cb -0.47 -3.25 -0.00 0.00 1.25 0.00 0.00 34.83 32.35 1u58 s MET 54 CO 0.52 0.60 0.02 0.45 1.05 0.00 0.00 175.02 177.66 1u58 n SER 55 N 1.71 -0.05 -3.86 1.11 2.88 -0.80 -4.98 113.62 109.64 1u58 n SER 55 Ca -0.08 -1.14 -0.10 0.00 -1.33 0.00 0.00 58.87 56.21 1u58 n SER 55 Cb 0.50 0.11 -0.09 0.00 -0.75 0.00 0.00 64.21 63.98 1u58 n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1u58 s PHE 56 N -2.19 0.06 0.38 0.66 -0.12 -1.26 -1.12 117.98 114.40 1u58 s PHE 56 Ca 0.03 -0.26 0.01 0.00 -0.05 0.00 0.00 56.93 56.65 1u58 s PHE 56 Cb 0.00 -0.04 0.07 0.00 -0.63 0.00 0.00 43.02 42.42 1u58 s PHE 56 CO 0.02 -0.40 0.52 0.43 -0.05 0.00 0.00 175.22 175.74 1u58 n SER 57 N 0.83 0.77 0.21 1.98 7.64 0.37 -4.92 113.62 120.49 1u58 n SER 57 Ca -0.20 -1.63 0.05 0.00 1.01 0.00 0.00 58.87 58.11 1u58 n SER 57 Cb 0.58 -0.33 0.45 0.00 -1.01 0.00 0.00 64.21 63.90 1u58 n SER 57 CO 0.00 0.00 0.00 0.07 -3.01 0.00 0.00 175.04 172.10 1u58 h LYS 58 N 0.00 0.00 -0.06 1.43 2.10 -2.02 -0.25 116.57 117.76 1u58 h LYS 58 Ca -0.17 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.48 1u58 h LYS 58 Cb 0.65 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.98 1u58 h LYS 58 CO 0.19 0.30 0.00 -0.40 -2.00 0.00 0.00 179.45 177.54 1u58 n ASP 59 N -3.97 0.16 0.00 7.07 5.68 -1.26 -4.88 116.55 119.36 1u58 n ASP 59 Ca -0.02 -2.00 0.00 0.00 -0.50 0.00 0.00 54.79 52.27 1u58 n ASP 59 Cb 0.36 -0.04 0.00 0.00 -1.14 0.00 0.00 41.12 40.31 1u58 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1u58 n TRP 60 N -0.41 0.00 -2.68 2.11 7.02 -0.10 -5.01 117.44 118.36 1u58 n TRP 60 Ca 0.01 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.13 1u58 n TRP 60 Cb 0.03 -0.07 -0.05 0.00 -2.42 0.00 0.00 31.31 28.80 1u58 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1u58 s SER 61 N -3.49 6.92 0.45 -0.99 1.04 -1.26 -4.64 113.70 111.72 1u58 s SER 61 Ca 0.00 1.89 -0.04 0.00 0.48 0.00 0.00 55.95 58.27 1u58 s SER 61 Cb 0.00 -2.57 -0.04 0.00 0.10 0.00 0.00 66.02 63.51 1u58 s SER 61 CO 0.00 -0.37 0.74 -0.36 0.98 0.00 0.00 173.24 174.22 1u58 s PHE 62 N -1.81 3.55 -0.00 5.02 0.08 0.17 -0.48 117.98 124.51 1u58 s PHE 62 Ca 0.58 0.74 -0.20 0.00 0.12 0.00 0.00 56.93 58.16 1u58 s PHE 62 Cb -0.17 -2.23 0.04 0.00 -0.57 0.00 0.00 43.02 40.09 1u58 s PHE 62 CO 0.22 -0.19 0.45 1.52 -0.10 0.00 0.00 175.22 177.12 1u58 s TYR 63 N -2.63 -0.34 0.02 0.36 -0.85 -0.27 -1.70 117.35 111.94 1u58 s TYR 63 Ca 0.46 0.49 -0.23 0.00 -0.52 0.00 0.00 57.07 57.27 1u58 s TYR 63 Cb -0.10 0.23 0.05 0.00 0.38 0.00 0.00 41.96 42.52 1u58 s TYR 63 CO 0.42 -0.52 0.52 -1.50 -1.52 0.00 0.00 175.55 172.96 1u58 s ILE 64 N -1.70 0.03 -0.10 -3.49 2.07 -0.43 -1.90 121.20 115.67 1u58 s ILE 64 Ca -0.10 -0.24 0.02 0.00 -1.41 0.00 0.00 60.65 58.92 1u58 s ILE 64 Cb -0.02 -0.94 -0.01 0.00 0.13 0.00 0.00 42.46 41.62 1u58 s ILE 64 CO 0.03 -0.13 -0.16 -0.22 -1.91 0.00 0.00 174.94 172.56 1u58 s LEU 65 N -1.75 2.59 -0.02 8.50 2.96 -1.26 -1.32 118.68 128.39 1u58 s LEU 65 Ca -0.07 -0.34 0.01 0.00 -0.22 0.00 0.00 54.13 53.50 1u58 s LEU 65 Cb -0.01 -1.56 -0.04 0.00 0.50 0.00 0.00 46.19 45.09 1u58 s LEU 65 CO 0.01 0.21 -0.01 0.00 -1.32 0.00 0.00 176.35 175.24 1u58 s ALA 66 N 0.09 3.25 0.13 5.97 0.00 -0.13 -0.52 121.76 130.56 1u58 s ALA 66 Ca -0.07 -0.93 -0.18 0.00 0.00 0.00 0.00 51.96 50.78 1u58 s ALA 66 Cb -0.15 -1.34 0.05 0.00 0.00 0.00 0.00 23.12 21.67 1u58 s ALA 66 CO 0.05 0.63 0.46 -3.38 0.00 0.00 0.00 175.76 173.52 1u58 s HIS 67 N -1.04 -0.31 -0.17 0.00 -3.43 0.62 -0.69 115.29 110.27 1u58 s HIS 67 Ca 0.18 0.05 -0.15 0.00 -0.80 0.00 0.00 55.06 54.34 1u58 s HIS 67 Cb -0.11 0.34 0.05 0.00 -1.43 0.00 0.00 32.58 31.43 1u58 s HIS 67 CO 0.09 -0.74 0.45 -0.08 -2.00 0.00 0.00 174.74 172.46 1u58 s THR 68 N -3.69 -0.00 0.33 -5.38 -1.32 -0.32 -0.44 115.64 104.83 1u58 s THR 68 Ca 0.02 0.01 -0.29 0.00 -1.21 0.00 0.00 61.69 60.22 1u58 s THR 68 Cb 0.01 -0.64 -0.11 0.00 -1.51 0.00 0.00 72.50 70.26 1u58 s THR 68 CO -0.12 0.00 1.43 -1.61 -2.21 0.00 0.00 174.62 172.11 1u58 s GLU 69 N 0.41 4.22 0.06 7.08 2.02 -1.26 -0.50 118.70 130.73 1u58 s GLU 69 Ca -0.01 2.40 -0.26 0.00 0.02 0.00 0.00 54.97 57.12 1u58 s GLU 69 Cb -0.04 -3.03 0.07 0.00 0.10 0.00 0.00 34.13 31.22 1u58 s GLU 69 CO -0.01 -0.40 0.61 -0.59 0.02 0.00 0.00 175.26 174.88 1u58 s PHE 70 N -0.85 -0.55 -0.31 1.61 -0.71 0.87 -4.87 117.98 113.17 1u58 s PHE 70 Ca 0.53 0.65 0.03 0.00 -1.04 0.00 0.00 56.93 57.10 1u58 s PHE 70 Cb -0.43 0.45 0.09 0.00 -1.21 0.00 0.00 43.02 41.92 1u58 s PHE 70 CO 0.55 -0.71 0.02 0.99 -1.34 0.00 0.00 175.22 174.73 1u58 s THR 71 N -2.51 1.94 0.61 -4.49 2.01 -1.26 -0.59 115.64 111.35 1u58 s THR 71 Ca -0.05 -1.96 -0.17 0.00 0.31 0.00 0.00 61.69 59.83 1u58 s THR 71 Cb -0.01 -2.35 -0.02 0.00 0.01 0.00 0.00 72.50 70.13 1u58 s THR 71 CO -0.02 -0.48 1.11 -2.16 -0.69 0.00 0.00 174.62 172.38 1u58 s PRO 72 N 1.11 3.05 0.44 4.92 0.04 -1.26 -4.77 135.00 138.53 1u58 s PRO 72 Ca 0.06 1.45 0.03 0.00 0.04 0.00 0.00 61.00 62.58 1u58 s PRO 72 Cb -0.19 -1.98 -0.02 0.00 0.04 0.00 0.00 34.50 32.35 1u58 s PRO 72 CO -0.10 -1.06 0.09 0.95 0.04 0.00 0.00 177.00 176.91 1u58 s THR 73 N -2.16 0.78 0.31 1.26 -4.23 -1.26 -0.75 115.64 109.59 1u58 s THR 73 Ca 0.69 -2.00 0.04 0.00 -1.18 0.00 0.00 61.69 59.24 1u58 s THR 73 Cb -0.21 -2.29 0.09 0.00 1.34 0.00 0.00 72.50 71.43 1u58 s THR 73 CO 0.36 0.00 1.77 -0.08 -0.54 0.00 0.00 174.62 176.13 1u58 h GLU 74 N 1.65 0.42 0.00 3.99 4.81 -1.97 -3.21 114.58 120.26 1u58 h GLU 74 Ca -0.38 -0.14 0.00 0.00 -0.13 0.00 0.00 59.36 58.71 1u58 h GLU 74 Cb 1.29 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.63 1u58 h GLU 74 CO 0.62 0.61 -1.17 0.25 -0.73 0.00 0.00 179.01 178.60 1u58 n THR 75 N -4.16 0.00 -2.03 0.32 -2.24 -1.26 -4.95 114.28 99.95 1u58 n THR 75 Ca -0.00 -0.11 -0.42 0.00 -2.27 0.00 0.00 64.05 61.25 1u58 n THR 75 Cb 0.37 0.80 -0.03 0.00 -2.10 0.00 0.00 70.33 69.37 1u58 n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1u58 s ASP 76 N -3.23 6.69 0.07 3.42 1.01 -1.22 -5.03 116.67 118.38 1u58 s ASP 76 Ca 0.05 2.43 0.04 0.00 0.71 0.00 0.00 52.55 55.77 1u58 s ASP 76 Cb 0.15 -2.58 -0.04 0.00 1.01 0.00 0.00 42.92 41.46 1u58 s ASP 76 CO 0.85 -0.78 0.02 0.42 0.21 0.00 0.00 175.17 175.89 1u58 s THR 77 N 1.78 4.21 0.04 -1.27 -4.23 -1.26 -4.85 115.64 110.06 1u58 s THR 77 Ca 0.69 -0.83 0.03 0.00 -1.18 0.00 0.00 61.69 60.39 1u58 s THR 77 Cb -0.39 -2.99 -0.02 0.00 1.34 0.00 0.00 72.50 70.44 1u58 s THR 77 CO 0.31 0.18 -0.09 -0.31 -0.54 0.00 0.00 174.62 174.17 1u58 s TYR 78 N -1.29 0.74 0.25 3.99 1.51 -1.26 -0.49 117.35 120.80 1u58 s TYR 78 Ca 0.26 -0.42 -0.11 0.00 -1.01 0.00 0.00 57.07 55.79 1u58 s TYR 78 Cb -0.12 -0.44 -0.01 0.00 -0.11 0.00 0.00 41.96 41.28 1u58 s TYR 78 CO 0.18 -0.05 0.46 0.00 -1.11 0.00 0.00 175.55 175.03 1u58 s ALA 79 N -1.12 -0.08 -0.06 3.71 0.00 -0.42 -0.71 121.76 123.08 1u58 s ALA 79 Ca -0.06 -0.98 0.03 0.00 0.00 0.00 0.00 51.96 50.95 1u58 s ALA 79 Cb -0.09 1.09 0.01 0.00 0.00 0.00 0.00 23.12 24.14 1u58 s ALA 79 CO 0.01 -0.83 -0.14 0.00 0.00 0.00 0.00 175.76 174.79 1u58 s ARG 81 N 0.46 2.89 -0.04 0.00 3.52 0.79 -0.72 118.95 125.85 1u58 s ARG 81 Ca -0.12 -0.88 0.02 0.00 -0.13 0.00 0.00 55.73 54.62 1u58 s ARG 81 Cb -0.14 -2.25 0.01 0.00 -1.56 0.00 0.00 34.95 31.01 1u58 s ARG 81 CO 0.04 0.24 -0.10 0.08 -0.81 0.00 0.00 175.30 174.75 1u58 s VAL 82 N 0.19 0.90 -0.12 7.11 1.01 0.31 -0.96 120.40 128.84 1u58 s VAL 82 Ca -0.14 -0.37 0.03 0.00 0.00 0.00 0.00 61.98 61.49 1u58 s VAL 82 Cb -0.17 -0.83 0.01 0.00 0.00 0.00 0.00 36.38 35.40 1u58 s VAL 82 CO 0.07 0.29 -0.22 -0.75 0.00 0.00 0.00 175.10 174.50 1u58 s LYS 83 N 0.51 2.89 -0.04 2.72 2.20 -0.33 -0.34 119.74 127.35 1u58 s LYS 83 Ca -0.09 -0.81 -0.11 0.00 -0.36 0.00 0.00 55.97 54.59 1u58 s LYS 83 Cb -0.13 -2.29 0.02 0.00 -1.51 0.00 0.00 37.83 33.92 1u58 s LYS 83 CO 0.02 0.05 0.25 -1.58 -0.36 0.00 0.00 175.35 173.73 1u58 s HIS 84 N 0.66 -0.16 0.60 4.03 2.46 -1.26 -1.64 115.29 119.99 1u58 s HIS 84 Ca -0.11 0.30 0.31 0.00 0.47 0.00 0.00 55.06 56.03 1u58 s HIS 84 Cb -0.16 0.06 1.87 0.00 -0.13 0.00 0.00 32.58 34.22 1u58 s HIS 84 CO 0.02 -0.29 2.25 0.00 -2.47 0.00 0.00 174.74 174.25 1u58 h ALA 85 N 4.54 1.50 0.00 1.58 0.00 -1.94 -1.59 119.26 123.36 1u58 h ALA 85 Ca -0.29 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.62 1u58 h ALA 85 Cb 1.19 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.98 1u58 h ALA 85 CO 0.38 -0.04 0.00 0.66 0.00 0.00 0.00 179.25 180.25 1u58 h SER 86 N 0.00 0.00 -3.98 0.00 4.64 -1.88 -3.44 113.55 108.89 1u58 h SER 86 Ca 0.01 0.00 -0.69 0.00 -0.47 0.00 0.00 61.79 60.64 1u58 h SER 86 Cb 0.07 0.00 -0.27 0.00 -0.31 0.00 0.00 62.40 61.88 1u58 h SER 86 CO -0.00 0.00 -0.82 -0.04 -0.87 0.00 0.00 176.83 175.10 1u58 s MET 87 N -3.50 2.62 0.29 4.77 -1.94 -0.60 -4.90 119.30 116.04 1u58 s MET 87 Ca 0.01 -0.79 -0.00 0.00 -1.71 0.00 0.00 55.69 53.20 1u58 s MET 87 Cb 0.09 -2.31 0.44 0.00 2.01 0.00 0.00 34.83 35.05 1u58 s MET 87 CO 0.38 0.47 1.84 0.00 -0.01 0.00 0.00 175.02 177.69 1u58 h ALA 88 N 5.82 1.25 -2.80 3.03 0.00 -1.85 -3.44 119.26 121.27 1u58 h ALA 88 Ca -0.38 -0.20 -0.49 0.00 0.00 0.00 0.00 54.91 53.84 1u58 h ALA 88 Cb 1.17 -0.21 -0.17 0.00 0.00 0.00 0.00 17.79 18.57 1u58 h ALA 88 CO 0.50 0.52 -0.77 -1.21 0.00 0.00 0.00 179.25 178.29 1u58 s GLU 89 N -5.19 1.24 0.52 0.00 2.02 -1.26 -5.11 118.70 110.92 1u58 s GLU 89 Ca -0.09 -1.41 -0.22 0.00 0.02 0.00 0.00 54.97 53.27 1u58 s GLU 89 Cb 0.16 -1.23 -0.06 0.00 0.10 0.00 0.00 34.13 33.09 1u58 s GLU 89 CO 0.79 0.24 1.21 -2.30 0.02 0.00 0.00 175.26 175.23 1u58 n PRO 90 N 0.22 1.52 -3.84 0.39 -0.02 -1.26 -4.86 135.00 127.15 1u58 n PRO 90 Ca -0.13 0.56 -0.35 0.00 -2.02 0.00 0.00 63.50 61.56 1u58 n PRO 90 Cb 0.58 -2.38 -0.09 0.00 -0.02 0.00 0.00 33.50 31.58 1u58 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1u58 s LYS 91 N -2.62 4.06 -0.15 -0.52 2.47 0.53 -4.90 119.74 118.61 1u58 s LYS 91 Ca 0.69 -0.29 -0.03 0.00 -1.56 0.00 0.00 55.97 54.78 1u58 s LYS 91 Cb -0.45 -3.35 -0.03 0.00 -1.46 0.00 0.00 37.83 32.54 1u58 s LYS 91 CO 0.51 0.23 -0.04 0.99 0.16 0.00 0.00 175.35 177.20 1u58 s THR 92 N 0.53 3.87 -0.16 3.43 2.01 -1.26 -0.53 115.64 123.54 1u58 s THR 92 Ca 0.06 -0.37 0.02 0.00 0.31 0.00 0.00 61.69 61.71 1u58 s THR 92 Cb -0.12 -2.69 0.02 0.00 0.01 0.00 0.00 72.50 69.71 1u58 s THR 92 CO 0.00 0.50 -0.21 -0.69 -0.69 0.00 0.00 174.62 173.54 1u58 s VAL 93 N 0.32 2.02 0.12 3.82 1.01 0.10 -4.95 120.40 122.83 1u58 s VAL 93 Ca -0.04 -0.93 -0.17 0.00 0.00 0.00 0.00 61.98 60.83 1u58 s VAL 93 Cb -0.14 -1.80 -0.07 0.00 0.00 0.00 0.00 36.38 34.37 1u58 s VAL 93 CO 0.03 0.54 0.58 -0.31 0.00 0.00 0.00 175.10 175.94 1u58 s TYR 94 N 1.06 3.72 0.04 5.22 2.02 -1.26 -0.30 117.35 127.84 1u58 s TYR 94 Ca -0.01 1.21 -0.30 0.00 -0.37 0.00 0.00 57.07 57.59 1u58 s TYR 94 Cb -0.14 -2.46 -0.07 0.00 -0.40 0.00 0.00 41.96 38.89 1u58 s TYR 94 CO -0.07 0.50 1.45 -0.46 -1.57 0.00 0.00 175.55 175.40 1u58 s TRP 95 N -1.28 2.83 -0.39 2.71 -0.00 0.12 -4.93 118.94 118.00 1u58 s TRP 95 Ca 0.34 0.74 -0.12 0.00 -0.00 0.00 0.00 56.10 57.06 1u58 s TRP 95 Cb -0.18 -3.73 0.03 0.00 -0.00 0.00 0.00 33.47 29.60 1u58 s TRP 95 CO 0.19 -2.73 0.24 0.34 -0.00 0.00 0.00 176.95 174.99 1u58 s ASP 96 N 1.85 5.81 0.00 5.86 -1.08 -1.26 -4.79 116.67 123.06 1u58 s ASP 96 Ca 0.66 -1.06 0.00 0.00 -0.52 0.00 0.00 52.55 51.63 1u58 s ASP 96 Cb -0.34 -2.05 0.00 0.00 -1.46 0.00 0.00 42.92 39.07 1u58 s ASP 96 CO 0.28 -0.43 0.60 0.54 0.52 0.00 0.00 175.17 176.68 1u58 n ARG 97 N 5.03 0.00 0.00 4.34 1.74 -1.26 -4.99 116.66 121.52 1u58 n ARG 97 Ca -0.11 0.17 0.00 0.00 -0.77 0.00 0.00 57.85 57.14 1u58 n ARG 97 Cb 0.46 -1.57 0.00 0.00 -1.02 0.00 0.00 32.46 30.33 1u58 n ARG 97 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64