#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n59 s GLN 2 N 0.00 0.57 -0.04 6.28 -0.21 -1.26 -4.49 119.66 120.51 1n59 s GLN 2 Ca 0.00 -0.53 -0.02 0.00 0.02 0.00 0.00 55.36 54.84 1n59 s GLN 2 Cb 0.00 -0.47 0.03 0.00 1.00 0.00 0.00 33.01 33.57 1n59 s GLN 2 CO 0.00 0.11 0.09 0.15 -2.12 0.00 0.00 175.29 173.52 1n59 s LYS 3 N -0.90 0.04 0.26 2.91 1.02 -0.97 -4.96 119.74 117.14 1n59 s LYS 3 Ca -0.03 0.26 -0.29 0.00 0.02 0.00 0.00 55.97 55.93 1n59 s LYS 3 Cb -0.06 -0.17 -0.09 0.00 -0.52 0.00 0.00 37.83 36.98 1n59 s LYS 3 CO 0.00 -0.14 1.01 0.99 -0.92 0.00 0.00 175.35 176.29 1n59 s THR 4 N 0.97 3.80 1.26 2.17 2.01 -1.26 -2.95 115.64 121.63 1n59 s THR 4 Ca -0.08 1.80 -0.17 0.00 0.31 0.00 0.00 61.69 63.55 1n59 s THR 4 Cb -0.10 -4.13 0.31 0.00 0.01 0.00 0.00 72.50 68.58 1n59 s THR 4 CO -0.04 0.41 1.00 -2.16 -0.69 0.00 0.00 174.62 173.14 1n59 s PRO 5 N -1.36 -1.67 -0.34 4.92 0.04 -1.26 -4.58 135.00 130.75 1n59 s PRO 5 Ca 0.43 0.46 -0.01 0.00 0.04 0.00 0.00 61.00 61.92 1n59 s PRO 5 Cb -0.28 -1.50 0.12 0.00 0.04 0.00 0.00 34.50 32.88 1n59 s PRO 5 CO 0.36 -4.12 0.17 -0.65 0.04 0.00 0.00 177.00 172.79 1n59 s GLN 6 N -4.80 0.61 -0.71 4.56 -1.52 -0.09 -4.93 119.66 112.79 1n59 s GLN 6 Ca 0.68 -1.16 -0.25 0.00 -1.95 0.00 0.00 55.36 52.69 1n59 s GLN 6 Cb -0.19 -1.60 0.05 0.00 -0.22 0.00 0.00 33.01 31.05 1n59 s GLN 6 CO 0.61 -1.10 1.14 0.42 -0.25 0.00 0.00 175.29 176.11 1n59 s ILE 7 N 1.37 4.00 -0.11 1.08 1.01 -1.26 -2.63 121.20 124.66 1n59 s ILE 7 Ca 0.13 0.03 -0.09 0.00 0.00 0.00 0.00 60.65 60.72 1n59 s ILE 7 Cb -0.20 -4.82 -0.04 0.00 0.01 0.00 0.00 42.46 37.41 1n59 s ILE 7 CO -0.16 -1.68 0.19 -1.10 0.00 0.00 0.00 174.94 172.20 1n59 s GLN 8 N 4.95 3.65 -0.03 2.79 -0.21 -0.09 -4.90 119.66 125.82 1n59 s GLN 8 Ca 0.29 -0.04 0.06 0.00 0.02 0.00 0.00 55.36 55.70 1n59 s GLN 8 Cb -0.12 -3.23 -0.01 0.00 1.00 0.00 0.00 33.01 30.64 1n59 s GLN 8 CO 0.12 0.68 -0.23 0.08 -2.12 0.00 0.00 175.29 173.83 1n59 s VAL 9 N -0.80 1.81 -0.11 1.09 1.01 -1.26 -0.58 120.40 121.57 1n59 s VAL 9 Ca 0.16 -0.96 -0.32 0.00 0.00 0.00 0.00 61.98 60.85 1n59 s VAL 9 Cb -0.13 -1.52 0.12 0.00 0.00 0.00 0.00 36.38 34.85 1n59 s VAL 9 CO 0.05 0.51 1.06 -0.72 0.00 0.00 0.00 175.10 176.00 1n59 s TYR 10 N -0.36 -0.23 0.44 5.22 1.13 0.16 -4.76 117.35 118.96 1n59 s TYR 10 Ca 0.04 0.15 0.08 0.00 -1.41 0.00 0.00 57.07 55.93 1n59 s TYR 10 Cb -0.10 0.52 0.01 0.00 -1.10 0.00 0.00 41.96 41.29 1n59 s TYR 10 CO 0.01 -0.36 0.55 -1.54 -2.51 0.00 0.00 175.55 171.70 1n59 s SER 11 N -2.28 5.44 -0.02 -0.18 1.04 -1.26 0.95 113.70 117.39 1n59 s SER 11 Ca 0.07 -0.56 -0.21 0.00 0.48 0.00 0.00 55.95 55.72 1n59 s SER 11 Cb -0.01 -0.50 -0.25 0.00 0.10 0.00 0.00 66.02 65.37 1n59 s SER 11 CO -0.06 -0.82 1.04 -0.09 0.98 0.00 0.00 173.24 174.29 1n59 h ARG 12 N 0.67 0.32 -6.59 4.02 1.12 -1.82 -3.46 114.38 108.63 1n59 h ARG 12 Ca -0.39 -0.38 -0.65 0.00 -1.11 0.00 0.00 59.98 57.45 1n59 h ARG 12 Cb 1.28 0.11 -0.17 0.00 -0.01 0.00 0.00 29.97 31.18 1n59 h ARG 12 CO 0.47 1.08 -0.79 -1.01 -3.11 0.00 0.00 179.97 176.61 1n59 s HIS 13 N -3.04 2.43 0.21 2.20 3.76 -1.26 -5.05 115.29 114.54 1n59 s HIS 13 Ca -0.14 -0.31 -0.32 0.00 -0.15 0.00 0.00 55.06 54.14 1n59 s HIS 13 Cb 0.02 -1.21 -0.13 0.00 1.11 0.00 0.00 32.58 32.37 1n59 s HIS 13 CO 0.80 0.48 1.66 -2.30 -0.85 0.00 0.00 174.74 174.53 1n59 n PRO 14 N 0.29 2.58 -1.81 8.40 -0.02 -1.26 -4.84 135.00 138.35 1n59 n PRO 14 Ca -0.13 0.93 -0.41 0.00 -2.02 0.00 0.00 63.50 61.87 1n59 n PRO 14 Cb 0.55 -2.74 -0.02 0.00 -0.02 0.00 0.00 33.50 31.27 1n59 n PRO 14 CO 0.00 0.00 0.00 -2.14 1.98 0.00 0.00 175.50 175.34 1n59 s PRO 15 N 0.85 4.14 -0.12 0.52 0.02 -1.26 -5.02 135.00 134.13 1n59 s PRO 15 Ca 0.74 2.54 -0.04 0.00 0.02 0.00 0.00 61.00 64.27 1n59 s PRO 15 Cb -0.55 -3.04 0.06 0.00 0.02 0.00 0.00 34.50 30.99 1n59 s PRO 15 CO 0.36 -0.61 0.20 -1.21 -0.33 0.00 0.00 177.00 175.41 1n59 s GLU 16 N -0.37 0.10 0.16 5.54 2.02 -1.26 -5.12 118.70 119.77 1n59 s GLU 16 Ca 0.63 0.54 -0.33 0.00 0.02 0.00 0.00 54.97 55.84 1n59 s GLU 16 Cb -0.47 -0.41 -0.16 0.00 0.10 0.00 0.00 34.13 33.19 1n59 s GLU 16 CO 0.46 -0.37 1.07 0.09 0.02 0.00 0.00 175.26 176.52 1n59 n ASN 17 N 5.33 0.88 0.00 -0.19 4.13 -1.26 -1.34 115.26 122.81 1n59 n ASN 17 Ca -0.05 1.14 0.00 0.00 1.68 0.00 0.00 54.58 57.35 1n59 n ASN 17 Cb 0.50 -1.15 0.00 0.00 -1.54 0.00 0.00 39.78 37.58 1n59 n ASN 17 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1n59 n GLY 18 N 1.91 0.47 3.34 7.41 0.00 -0.93 -5.02 105.19 112.36 1n59 n GLY 18 Ca 0.16 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.85 1n59 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1n59 s LYS 19 N -0.46 3.33 0.62 1.61 2.20 -0.45 -5.04 119.74 121.55 1n59 s LYS 19 Ca 0.00 -0.71 -0.18 0.00 -0.36 0.00 0.00 55.97 54.72 1n59 s LYS 19 Cb 0.00 -2.62 -0.03 0.00 -1.51 0.00 0.00 37.83 33.67 1n59 s LYS 19 CO 0.00 0.16 1.11 -2.30 -0.36 0.00 0.00 175.35 173.96 1n59 n PRO 20 N 3.67 0.98 -0.79 4.03 -0.02 -1.26 -4.28 135.00 137.32 1n59 n PRO 20 Ca -0.18 0.39 0.00 0.00 -2.02 0.00 0.00 63.50 61.68 1n59 n PRO 20 Cb 0.52 -2.33 0.00 0.00 -0.02 0.00 0.00 33.50 31.68 1n59 n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1n59 n ASN 21 N -1.27 0.00 -3.92 2.55 2.85 0.19 -4.99 115.26 110.68 1n59 n ASN 21 Ca 0.15 -0.75 -0.17 0.00 -0.11 0.00 0.00 54.58 53.70 1n59 n ASN 21 Cb 0.48 0.00 -0.15 0.00 1.24 0.00 0.00 39.78 41.34 1n59 n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1n59 s ILE 22 N -2.92 0.41 -0.15 -1.44 1.01 -1.26 -2.39 121.20 114.46 1n59 s ILE 22 Ca 0.00 -0.14 -0.07 0.00 0.00 0.00 0.00 60.65 60.44 1n59 s ILE 22 Cb 0.00 -0.40 -0.04 0.00 0.01 0.00 0.00 42.46 42.03 1n59 s ILE 22 CO 0.00 0.15 0.09 -0.22 0.00 0.00 0.00 174.94 174.96 1n59 s LEU 23 N 0.36 4.02 -0.05 2.97 2.96 0.15 -2.16 118.68 126.92 1n59 s LEU 23 Ca -0.04 0.24 0.06 0.00 -0.22 0.00 0.00 54.13 54.17 1n59 s LEU 23 Cb -0.08 -1.99 -0.01 0.00 0.50 0.00 0.00 46.19 44.61 1n59 s LEU 23 CO -0.00 0.29 -0.24 0.20 -1.32 0.00 0.00 176.35 175.28 1n59 s ASN 24 N -0.31 2.94 -0.40 3.68 0.01 0.27 -1.22 114.94 119.90 1n59 s ASN 24 Ca 0.10 -0.49 0.03 0.00 -0.71 0.00 0.00 52.86 51.78 1n59 s ASN 24 Cb -0.12 -0.78 0.12 0.00 0.41 0.00 0.00 41.25 40.87 1n59 s ASN 24 CO 0.01 0.24 0.16 0.00 -1.51 0.00 0.00 177.10 176.00 1n59 s TYR 26 N 0.61 3.40 -0.22 0.00 5.04 0.26 -2.21 117.35 124.22 1n59 s TYR 26 Ca 0.14 0.99 -0.04 0.00 -2.44 0.00 0.00 57.07 55.72 1n59 s TYR 26 Cb -0.22 -2.82 -0.01 0.00 0.35 0.00 0.00 41.96 39.27 1n59 s TYR 26 CO -0.07 -0.16 -0.05 0.08 -1.34 0.00 0.00 175.55 174.01 1n59 s VAL 27 N 1.83 3.33 0.25 3.14 1.01 -0.01 -0.91 120.40 129.05 1n59 s VAL 27 Ca 0.30 -0.51 0.02 0.00 0.00 0.00 0.00 61.98 61.80 1n59 s VAL 27 Cb -0.16 -2.51 -0.05 0.00 0.00 0.00 0.00 36.38 33.65 1n59 s VAL 27 CO 0.11 0.43 0.06 0.42 0.00 0.00 0.00 175.10 176.12 1n59 s THR 28 N 1.47 0.72 -1.38 3.92 -4.23 -1.08 -0.62 115.64 114.44 1n59 s THR 28 Ca 0.06 -2.00 -0.08 0.00 -1.18 0.00 0.00 61.69 58.49 1n59 s THR 28 Cb -0.14 -2.53 0.03 0.00 1.34 0.00 0.00 72.50 71.20 1n59 s THR 28 CO -0.04 -0.12 1.02 0.00 -0.54 0.00 0.00 174.62 174.94 1n59 n GLN 29 N -0.45 -6.51 -4.37 3.99 6.02 -0.42 -0.91 117.38 114.73 1n59 n GLN 29 Ca -0.02 0.73 -0.28 0.00 -0.01 0.00 0.00 57.00 57.41 1n59 n GLN 29 Cb 0.65 -5.65 -0.12 0.00 1.02 0.00 0.00 30.24 26.15 1n59 n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1n59 s PHE 30 N -3.38 2.38 -0.24 1.08 -0.71 -0.96 -4.28 117.98 111.88 1n59 s PHE 30 Ca 0.43 -0.34 -0.16 0.00 -1.04 0.00 0.00 56.93 55.82 1n59 s PHE 30 Cb -0.20 -1.25 0.07 0.00 -1.21 0.00 0.00 43.02 40.43 1n59 s PHE 30 CO 0.78 0.40 0.61 -1.58 -1.34 0.00 0.00 175.22 174.09 1n59 s HIS 31 N -1.28 -0.84 1.08 3.49 2.46 -1.15 -0.88 115.29 118.17 1n59 s HIS 31 Ca 0.17 1.80 -0.15 0.00 0.47 0.00 0.00 55.06 57.36 1n59 s HIS 31 Cb -0.10 0.42 0.23 0.00 -0.13 0.00 0.00 32.58 33.01 1n59 s HIS 31 CO 0.09 -0.42 1.10 -1.25 -2.47 0.00 0.00 174.74 171.78 1n59 s PRO 32 N 1.15 -0.27 0.53 2.88 0.04 -1.26 -2.30 135.00 135.77 1n59 s PRO 32 Ca -0.07 0.27 0.34 0.00 0.04 0.00 0.00 61.00 61.58 1n59 s PRO 32 Cb -0.05 -1.68 1.41 0.00 0.04 0.00 0.00 34.50 34.22 1n59 s PRO 32 CO -0.11 -3.15 1.99 -1.00 0.04 0.00 0.00 177.00 174.77 1n59 h PRO 33 N -2.18 0.00 -6.26 0.56 0.13 -1.99 -3.44 132.00 118.82 1n59 h PRO 33 Ca -0.51 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.05 1n59 h PRO 33 Cb 1.32 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.43 1n59 h PRO 33 CO 0.49 0.00 1.17 -1.58 -0.23 0.00 0.00 178.00 177.85 1n59 s HIS 34 N -3.67 1.93 -0.04 1.56 2.46 -1.26 -4.96 115.29 111.31 1n59 s HIS 34 Ca 0.01 0.44 -0.16 0.00 0.47 0.00 0.00 55.06 55.82 1n59 s HIS 34 Cb 0.09 -4.00 0.03 0.00 -0.13 0.00 0.00 32.58 28.57 1n59 s HIS 34 CO 0.52 -3.32 0.36 -1.50 -2.47 0.00 0.00 174.74 168.34 1n59 s ILE 35 N 5.42 0.04 -0.16 0.89 2.07 -1.26 -4.42 121.20 123.78 1n59 s ILE 35 Ca 0.76 -0.35 -0.00 0.00 -1.41 0.00 0.00 60.65 59.65 1n59 s ILE 35 Cb -0.27 -0.65 -0.00 0.00 0.13 0.00 0.00 42.46 41.66 1n59 s ILE 35 CO 0.31 -0.19 -0.14 -0.70 -1.91 0.00 0.00 174.94 172.31 1n59 s GLU 36 N -1.07 3.26 -0.16 3.50 2.12 -0.27 -4.99 118.70 121.09 1n59 s GLU 36 Ca -0.11 -0.73 -0.00 0.00 0.36 0.00 0.00 54.97 54.49 1n59 s GLU 36 Cb -0.04 -2.66 0.04 0.00 0.26 0.00 0.00 34.13 31.72 1n59 s GLU 36 CO 0.04 0.03 -0.08 0.42 -0.54 0.00 0.00 175.26 175.14 1n59 s ILE 37 N 0.79 1.29 0.07 -3.70 1.01 -1.26 -1.17 121.20 118.22 1n59 s ILE 37 Ca -0.05 -0.67 0.08 0.00 0.00 0.00 0.00 60.65 60.01 1n59 s ILE 37 Cb -0.15 -1.38 -0.03 0.00 0.01 0.00 0.00 42.46 40.90 1n59 s ILE 37 CO 0.01 0.22 -0.21 -1.10 0.00 0.00 0.00 174.94 173.86 1n59 s GLN 38 N 1.57 1.88 -0.15 2.79 -0.21 -0.75 -5.00 119.66 119.79 1n59 s GLN 38 Ca 0.01 -1.09 -0.06 0.00 0.02 0.00 0.00 55.36 54.25 1n59 s GLN 38 Cb -0.15 -2.10 -0.04 0.00 1.00 0.00 0.00 33.01 31.72 1n59 s GLN 38 CO -0.08 0.51 0.05 -1.64 -2.12 0.00 0.00 175.29 172.01 1n59 s MET 39 N -1.63 3.63 -0.04 2.91 -1.94 -1.26 -1.77 119.30 119.19 1n59 s MET 39 Ca 0.15 -0.34 0.04 0.00 -1.71 0.00 0.00 55.69 53.83 1n59 s MET 39 Cb -0.10 -3.09 -0.03 0.00 2.01 0.00 0.00 34.83 33.62 1n59 s MET 39 CO 0.06 0.46 -0.13 -0.51 -0.01 0.00 0.00 175.02 174.89 1n59 s LEU 40 N -0.17 2.82 -0.14 -0.03 1.43 0.13 0.85 118.68 123.56 1n59 s LEU 40 Ca 0.07 -0.19 0.00 0.00 -1.03 0.00 0.00 54.13 52.98 1n59 s LEU 40 Cb -0.12 -1.59 0.03 0.00 0.03 0.00 0.00 46.19 44.53 1n59 s LEU 40 CO 0.01 0.34 -0.11 -0.75 0.23 0.00 0.00 176.35 176.07 1n59 s LYS 41 N -0.86 1.91 -1.48 1.70 2.20 0.57 -0.47 119.74 123.31 1n59 s LYS 41 Ca 0.12 -0.47 -0.10 0.00 -0.36 0.00 0.00 55.97 55.17 1n59 s LYS 41 Cb -0.11 -1.93 0.06 0.00 -1.51 0.00 0.00 37.83 34.34 1n59 s LYS 41 CO 0.02 -0.28 0.88 0.09 -0.36 0.00 0.00 175.35 175.69 1n59 n ASN 42 N 4.84 -3.62 0.00 1.43 3.02 0.12 0.22 115.26 121.26 1n59 n ASN 42 Ca -0.15 -0.81 0.00 0.00 -0.03 0.00 0.00 54.58 53.59 1n59 n ASN 42 Cb 0.49 -3.84 0.00 0.00 -0.61 0.00 0.00 39.78 35.83 1n59 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1n59 n GLY 43 N -1.67 1.86 3.89 7.41 0.00 -1.26 -4.97 105.19 110.45 1n59 n GLY 43 Ca -0.06 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.65 1n59 n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1n59 s LYS 44 N -0.05 3.70 0.25 1.61 2.20 0.13 -4.99 119.74 122.59 1n59 s LYS 44 Ca 0.00 0.07 -0.29 0.00 -0.36 0.00 0.00 55.97 55.39 1n59 s LYS 44 Cb 0.00 -2.73 -0.09 0.00 -1.51 0.00 0.00 37.83 33.50 1n59 s LYS 44 CO 0.00 0.36 0.94 0.21 -0.36 0.00 0.00 175.35 176.50 1n59 s LYS 45 N -2.87 4.82 -0.11 4.03 2.20 -1.26 0.21 119.74 126.75 1n59 s LYS 45 Ca 0.44 1.46 -0.19 0.00 -0.36 0.00 0.00 55.97 57.32 1n59 s LYS 45 Cb -0.11 -3.20 -0.04 0.00 -1.51 0.00 0.00 37.83 32.96 1n59 s LYS 45 CO 0.24 0.48 0.53 0.42 -0.36 0.00 0.00 175.35 176.66 1n59 s ILE 46 N -1.25 5.15 -0.04 5.43 1.01 0.25 -4.79 121.20 126.96 1n59 s ILE 46 Ca 0.42 1.07 -0.14 0.00 0.00 0.00 0.00 60.65 62.00 1n59 s ILE 46 Cb -0.25 -3.87 -0.08 0.00 0.01 0.00 0.00 42.46 38.27 1n59 s ILE 46 CO 0.31 0.30 0.58 1.55 0.00 0.00 0.00 174.94 177.68 1n59 h PRO 47 N 6.75 -0.47 -5.61 2.79 0.13 -1.96 -3.41 132.00 130.21 1n59 h PRO 47 Ca -0.41 0.03 -0.32 0.00 -0.87 0.00 0.00 66.00 64.43 1n59 h PRO 47 Cb 1.18 0.11 -0.05 0.00 0.13 0.00 0.00 31.00 32.37 1n59 h PRO 47 CO 0.76 -0.31 0.93 0.21 -0.23 0.00 0.00 178.00 179.36 1n59 s LYS 48 N -3.17 2.57 -0.05 0.86 2.36 -1.26 -4.91 119.74 116.14 1n59 s LYS 48 Ca -0.07 -0.75 0.02 0.00 -2.55 0.00 0.00 55.97 52.62 1n59 s LYS 48 Cb 0.01 -5.16 0.02 0.00 -1.05 0.00 0.00 37.83 31.64 1n59 s LYS 48 CO 0.23 -3.62 -0.09 0.08 1.55 0.00 0.00 175.35 173.50 1n59 s VAL 49 N 10.32 0.85 -0.16 4.02 1.01 -1.26 -4.62 120.40 130.56 1n59 s VAL 49 Ca 0.69 -0.31 -0.07 0.00 0.00 0.00 0.00 61.98 62.29 1n59 s VAL 49 Cb -0.04 -0.81 -0.04 0.00 0.00 0.00 0.00 36.38 35.49 1n59 s VAL 49 CO 0.06 0.29 0.07 -1.61 0.00 0.00 0.00 175.10 173.91 1n59 s GLU 50 N 0.77 3.78 -0.16 2.72 2.02 -0.71 -4.95 118.70 122.17 1n59 s GLU 50 Ca -0.13 -0.32 -0.07 0.00 0.02 0.00 0.00 54.97 54.48 1n59 s GLU 50 Cb -0.15 -3.16 -0.04 0.00 0.10 0.00 0.00 34.13 30.88 1n59 s GLU 50 CO 0.02 0.41 0.07 -1.64 0.02 0.00 0.00 175.26 174.13 1n59 s MET 51 N -0.00 3.76 0.30 1.61 -1.94 -1.26 -1.07 119.30 120.70 1n59 s MET 51 Ca 0.06 -0.32 -0.18 0.00 -1.71 0.00 0.00 55.69 53.54 1n59 s MET 51 Cb -0.12 -3.15 0.06 0.00 2.01 0.00 0.00 34.83 33.63 1n59 s MET 51 CO 0.01 0.42 0.89 -1.54 -0.01 0.00 0.00 175.02 174.78 1n59 s SER 52 N -0.04 0.00 -1.39 3.03 1.04 -0.23 -5.00 113.70 111.13 1n59 s SER 52 Ca 0.06 -0.95 -0.09 0.00 0.48 0.00 0.00 55.95 55.45 1n59 s SER 52 Cb -0.12 0.71 0.03 0.00 0.10 0.00 0.00 66.02 66.74 1n59 s SER 52 CO 0.01 -1.41 1.11 0.47 0.98 0.00 0.00 173.24 174.40 1n59 n ASP 53 N -1.33 -5.55 -4.78 7.02 9.92 -1.26 -1.54 116.55 119.03 1n59 n ASP 53 Ca -0.06 -0.61 -0.33 0.00 -0.53 0.00 0.00 54.79 53.26 1n59 n ASP 53 Cb 0.60 -4.74 0.04 0.00 -0.64 0.00 0.00 41.12 36.38 1n59 n ASP 53 CO 0.00 0.00 0.00 -0.32 0.13 0.00 0.00 177.20 177.01 1n59 s MET 54 N -6.31 2.93 -0.01 -1.24 1.75 -1.26 -4.47 119.30 110.69 1n59 s MET 54 Ca 0.55 1.28 -0.30 0.00 -1.25 0.00 0.00 55.69 55.96 1n59 s MET 54 Cb -0.25 -1.97 0.12 0.00 2.84 0.00 0.00 34.83 35.56 1n59 s MET 54 CO 0.76 -1.13 1.27 -1.54 -0.65 0.00 0.00 175.02 173.73 1n59 s SER 55 N -2.82 -0.06 0.45 1.11 1.04 -0.39 -4.99 113.70 108.04 1n59 s SER 55 Ca 0.65 -0.15 0.01 0.00 0.48 0.00 0.00 55.95 56.93 1n59 s SER 55 Cb -0.18 0.18 0.01 0.00 0.10 0.00 0.00 66.02 66.12 1n59 s SER 55 CO 0.42 -0.33 0.06 0.49 0.98 0.00 0.00 173.24 174.87 1n59 n PHE 56 N -0.52 0.72 -4.68 5.02 3.72 -1.26 -0.94 117.46 119.52 1n59 n PHE 56 Ca -0.08 -2.15 -0.31 0.00 -0.05 0.00 0.00 57.45 54.87 1n59 n PHE 56 Cb 0.63 -0.31 -0.09 0.00 -0.94 0.00 0.00 39.48 38.77 1n59 n PHE 56 CO 0.00 0.00 0.00 -1.54 -0.05 0.00 0.00 176.76 175.17 1n59 s SER 57 N -3.50 4.03 0.33 4.37 1.04 -1.16 -4.92 113.70 113.90 1n59 s SER 57 Ca 0.05 -1.52 0.23 0.00 0.48 0.00 0.00 55.95 55.19 1n59 s SER 57 Cb -0.00 0.11 1.19 0.00 0.10 0.00 0.00 66.02 67.41 1n59 s SER 57 CO 0.03 -0.68 1.71 0.50 0.98 0.00 0.00 173.24 175.79 1n59 h LYS 58 N 1.53 0.00 0.00 4.02 3.64 -2.02 0.14 116.57 123.88 1n59 h LYS 58 Ca -0.44 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.94 1n59 h LYS 58 Cb 1.28 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.10 1n59 h LYS 58 CO 0.77 0.00 -0.32 0.22 -2.27 0.00 0.00 179.45 177.85 1n59 h ASP 59 N 0.00 0.00 -0.01 4.20 1.82 -2.05 -3.47 116.42 116.91 1n59 h ASP 59 Ca 0.00 -0.08 -0.00 0.00 -0.39 0.00 0.00 57.03 56.55 1n59 h ASP 59 Cb 0.11 0.00 -0.00 0.00 0.68 0.00 0.00 39.33 40.11 1n59 h ASP 59 CO 0.00 0.04 -0.00 0.79 -1.61 0.00 0.00 179.24 178.46 1n59 n TRP 60 N -2.34 0.00 -3.27 0.28 7.02 0.49 -5.04 117.44 114.57 1n59 n TRP 60 Ca 0.04 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.18 1n59 n TRP 60 Cb 0.46 -0.19 -0.06 0.00 -2.42 0.00 0.00 31.31 29.10 1n59 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1n59 s SER 61 N -2.11 6.82 0.42 -0.99 1.04 -1.26 -4.74 113.70 112.87 1n59 s SER 61 Ca 0.00 1.15 -0.21 0.00 0.48 0.00 0.00 55.95 57.37 1n59 s SER 61 Cb 0.00 -2.32 -0.11 0.00 0.10 0.00 0.00 66.02 63.69 1n59 s SER 61 CO 0.00 -0.02 0.94 -0.36 0.98 0.00 0.00 173.24 174.78 1n59 s PHE 62 N -1.66 3.34 -0.03 5.02 0.40 -0.06 -2.98 117.98 122.01 1n59 s PHE 62 Ca 0.44 1.60 0.01 0.00 -0.60 0.00 0.00 56.93 58.39 1n59 s PHE 62 Cb -0.13 -2.84 0.02 0.00 0.51 0.00 0.00 43.02 40.58 1n59 s PHE 62 CO 0.20 -0.08 -0.03 0.71 0.70 0.00 0.00 175.22 176.72 1n59 s TYR 63 N -2.13 0.53 -0.01 0.36 1.51 -0.11 -1.29 117.35 116.21 1n59 s TYR 63 Ca 0.61 -0.11 -0.09 0.00 -1.01 0.00 0.00 57.07 56.47 1n59 s TYR 63 Cb -0.10 -0.52 0.01 0.00 -0.11 0.00 0.00 41.96 41.24 1n59 s TYR 63 CO 0.14 -0.15 0.19 -1.50 -1.11 0.00 0.00 175.55 173.12 1n59 s ILE 64 N 0.87 0.07 0.09 2.71 2.07 0.21 -1.26 121.20 125.96 1n59 s ILE 64 Ca -0.10 -0.59 0.07 0.00 -1.41 0.00 0.00 60.65 58.62 1n59 s ILE 64 Cb -0.13 -0.47 -0.04 0.00 0.13 0.00 0.00 42.46 41.95 1n59 s ILE 64 CO -0.01 -0.32 -0.14 -0.22 -1.91 0.00 0.00 174.94 172.34 1n59 s LEU 65 N -1.26 2.84 -0.05 8.50 2.96 -0.59 -0.83 118.68 130.25 1n59 s LEU 65 Ca -0.13 -0.43 0.01 0.00 -0.22 0.00 0.00 54.13 53.35 1n59 s LEU 65 Cb -0.07 -1.67 0.02 0.00 0.50 0.00 0.00 46.19 44.98 1n59 s LEU 65 CO 0.02 0.20 -0.04 0.00 -1.32 0.00 0.00 176.35 175.21 1n59 s ALA 66 N -1.11 0.74 0.32 5.97 0.00 -0.94 -1.06 121.76 125.68 1n59 s ALA 66 Ca 0.18 -0.11 0.04 0.00 0.00 0.00 0.00 51.96 52.07 1n59 s ALA 66 Cb -0.11 -0.51 -0.04 0.00 0.00 0.00 0.00 23.12 22.47 1n59 s ALA 66 CO 0.10 -0.10 0.16 -3.38 0.00 0.00 0.00 175.76 172.54 1n59 s HIS 67 N 1.12 1.65 -0.20 0.00 -3.43 -0.23 -0.27 115.29 113.92 1n59 s HIS 67 Ca -0.08 -1.37 -0.29 0.00 -0.80 0.00 0.00 55.06 52.52 1n59 s HIS 67 Cb -0.14 -0.90 0.14 0.00 -1.43 0.00 0.00 32.58 30.25 1n59 s HIS 67 CO -0.01 -0.50 1.09 -0.08 -2.00 0.00 0.00 174.74 173.23 1n59 s THR 68 N -3.53 0.00 0.41 -5.38 -1.32 -0.36 -1.74 115.64 103.72 1n59 s THR 68 Ca 0.34 0.00 -0.23 0.00 -1.21 0.00 0.00 61.69 60.59 1n59 s THR 68 Cb 0.05 -1.00 -0.09 0.00 -1.51 0.00 0.00 72.50 69.95 1n59 s THR 68 CO 0.18 0.00 1.04 -1.61 -2.21 0.00 0.00 174.62 172.01 1n59 s GLU 69 N -0.88 4.12 0.00 7.08 2.02 -1.26 0.30 118.70 130.08 1n59 s GLU 69 Ca 0.01 1.45 -0.29 0.00 0.02 0.00 0.00 54.97 56.16 1n59 s GLU 69 Cb -0.01 -2.45 0.10 0.00 0.10 0.00 0.00 34.13 31.87 1n59 s GLU 69 CO -0.02 -0.17 1.02 -0.59 0.02 0.00 0.00 175.26 175.52 1n59 s PHE 70 N -1.75 -0.21 -0.30 1.61 -0.71 -1.01 -4.84 117.98 110.78 1n59 s PHE 70 Ca 0.59 0.05 0.01 0.00 -1.04 0.00 0.00 56.93 56.54 1n59 s PHE 70 Cb -0.20 0.56 0.09 0.00 -1.21 0.00 0.00 43.02 42.27 1n59 s PHE 70 CO 0.25 -0.52 0.06 0.99 -1.34 0.00 0.00 175.22 174.66 1n59 s THR 71 N -2.94 1.34 0.73 -4.49 2.01 -1.26 -0.63 115.64 110.39 1n59 s THR 71 Ca 0.09 -1.61 -0.16 0.00 0.31 0.00 0.00 61.69 60.32 1n59 s THR 71 Cb -0.00 -1.95 0.01 0.00 0.01 0.00 0.00 72.50 70.57 1n59 s THR 71 CO -0.05 -0.57 0.90 -0.81 -0.69 0.00 0.00 174.62 173.41 1n59 n PRO 72 N 4.67 0.43 -4.19 4.92 -0.04 -1.26 -4.76 135.00 134.77 1n59 n PRO 72 Ca -0.02 0.20 -0.11 0.00 -0.04 0.00 0.00 63.50 63.53 1n59 n PRO 72 Cb 0.42 -2.16 -0.10 0.00 -0.04 0.00 0.00 33.50 31.62 1n59 n PRO 72 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1n59 s THR 73 N -1.87 0.30 0.19 0.52 2.01 -1.26 -2.18 115.64 113.35 1n59 s THR 73 Ca 0.72 -1.94 0.06 0.00 0.31 0.00 0.00 61.69 60.83 1n59 s THR 73 Cb -0.34 -2.13 -0.12 0.00 0.01 0.00 0.00 72.50 69.92 1n59 s THR 73 CO 0.52 -0.41 1.44 -0.08 -0.69 0.00 0.00 174.62 175.40 1n59 h GLU 74 N 2.77 0.09 0.17 4.92 4.57 -2.00 -3.31 114.58 121.79 1n59 h GLU 74 Ca -0.36 -0.09 -0.36 0.00 -1.18 0.00 0.00 59.36 57.37 1n59 h GLU 74 Cb 1.21 0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.82 1n59 h GLU 74 CO 0.60 0.85 -1.82 1.79 -1.18 0.00 0.00 179.01 179.24 1n59 h THR 75 N 0.05 0.85 -2.91 0.32 1.35 -2.02 -3.47 112.91 107.07 1n59 h THR 75 Ca -0.02 -2.47 -0.59 0.00 -0.55 0.00 0.00 66.41 62.79 1n59 h THR 75 Cb 1.42 2.69 0.12 0.00 -1.73 0.00 0.00 68.15 70.65 1n59 h THR 75 CO 0.11 0.87 0.22 0.47 -0.25 0.00 0.00 175.52 176.95 1n59 n ASP 76 N -3.56 1.60 -4.02 5.36 8.00 -1.25 -5.01 116.55 117.67 1n59 n ASP 76 Ca -0.27 1.12 -0.29 0.00 0.71 0.00 0.00 54.79 56.07 1n59 n ASP 76 Cb 1.07 -1.36 -0.17 0.00 -0.02 0.00 0.00 41.12 40.64 1n59 n ASP 76 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1n59 s THR 77 N -1.16 1.45 0.02 -3.53 2.01 -1.26 -4.79 115.64 108.38 1n59 s THR 77 Ca 0.60 -0.59 0.04 0.00 0.31 0.00 0.00 61.69 62.05 1n59 s THR 77 Cb -0.61 -1.35 -0.03 0.00 0.01 0.00 0.00 72.50 70.52 1n59 s THR 77 CO 0.59 0.43 -0.08 -0.31 -0.69 0.00 0.00 174.62 174.57 1n59 s TYR 78 N 1.24 2.85 0.18 4.92 1.51 -1.26 0.13 117.35 126.92 1n59 s TYR 78 Ca -0.01 -0.07 -0.17 0.00 -1.01 0.00 0.00 57.07 55.81 1n59 s TYR 78 Cb -0.14 -1.58 0.03 0.00 -0.11 0.00 0.00 41.96 40.16 1n59 s TYR 78 CO -0.05 0.37 0.49 0.00 -1.11 0.00 0.00 175.55 175.24 1n59 s ALA 79 N -1.02 -0.88 -0.13 3.71 0.00 0.38 -1.69 121.76 122.13 1n59 s ALA 79 Ca 0.17 -0.22 0.01 0.00 0.00 0.00 0.00 51.96 51.92 1n59 s ALA 79 Cb -0.11 0.83 0.02 0.00 0.00 0.00 0.00 23.12 23.85 1n59 s ALA 79 CO 0.08 -0.76 -0.16 0.00 0.00 0.00 0.00 175.76 174.92 1n59 s ARG 81 N 1.18 3.42 -0.07 0.00 3.52 -0.73 -0.47 118.95 125.81 1n59 s ARG 81 Ca -0.01 -0.63 0.05 0.00 -0.13 0.00 0.00 55.73 55.00 1n59 s ARG 81 Cb -0.14 -2.86 -0.01 0.00 -1.56 0.00 0.00 34.95 30.39 1n59 s ARG 81 CO -0.06 0.01 -0.23 0.08 -0.81 0.00 0.00 175.30 174.29 1n59 s VAL 82 N 0.92 1.90 -0.18 7.11 1.01 0.08 -1.82 120.40 129.42 1n59 s VAL 82 Ca -0.01 -0.96 -0.01 0.00 0.00 0.00 0.00 61.98 60.99 1n59 s VAL 82 Cb -0.15 -1.62 -0.00 0.00 0.00 0.00 0.00 36.38 34.61 1n59 s VAL 82 CO 0.00 0.53 -0.12 -0.75 0.00 0.00 0.00 175.10 174.76 1n59 s LYS 83 N 0.04 3.24 0.03 2.72 2.20 -0.31 -1.77 119.74 125.90 1n59 s LYS 83 Ca -0.08 -0.71 -0.15 0.00 -0.36 0.00 0.00 55.97 54.66 1n59 s LYS 83 Cb -0.15 -2.76 0.03 0.00 -1.51 0.00 0.00 37.83 33.44 1n59 s LYS 83 CO 0.05 -0.10 0.34 -1.58 -0.36 0.00 0.00 175.35 173.70 1n59 s HIS 84 N 1.14 -0.17 -1.66 4.03 2.46 -1.26 -1.11 115.29 118.72 1n59 s HIS 84 Ca 0.01 0.11 0.00 0.00 0.47 0.00 0.00 55.06 55.65 1n59 s HIS 84 Cb -0.14 0.14 0.00 0.00 -0.13 0.00 0.00 32.58 32.44 1n59 s HIS 84 CO -0.04 -0.51 0.47 -3.47 -2.47 0.00 0.00 174.74 168.72 1n59 n ASP 85 N 0.66 0.19 -0.09 9.88 2.03 -1.26 -2.38 116.55 125.59 1n59 n ASP 85 Ca -0.19 -1.13 0.01 0.00 0.52 0.00 0.00 54.79 54.00 1n59 n ASP 85 Cb 0.59 -0.10 0.02 0.00 -0.72 0.00 0.00 41.12 40.91 1n59 n ASP 85 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 1n59 n SER 86 N -0.25 1.60 -4.04 1.67 3.41 -1.26 -4.95 113.62 109.79 1n59 n SER 86 Ca 0.00 -1.49 -0.27 0.00 -0.26 0.00 0.00 58.87 56.85 1n59 n SER 86 Cb 0.05 -0.02 -0.17 0.00 -0.26 0.00 0.00 64.21 63.81 1n59 n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1n59 s MET 87 N -0.53 2.03 0.00 4.33 -1.94 -1.00 -4.94 119.30 117.24 1n59 s MET 87 Ca 0.03 -0.50 0.23 0.00 -1.71 0.00 0.00 55.69 53.74 1n59 s MET 87 Cb 0.02 -1.71 1.06 0.00 2.01 0.00 0.00 34.83 36.21 1n59 s MET 87 CO 0.02 -0.03 1.75 0.00 -0.01 0.00 0.00 175.02 176.75 1n59 n ALA 88 N 4.08 2.11 -3.20 3.03 0.00 -1.26 -4.66 120.51 120.60 1n59 n ALA 88 Ca -0.20 -0.09 -0.18 0.00 0.00 0.00 0.00 53.44 52.97 1n59 n ALA 88 Cb 0.51 -1.37 -0.15 0.00 0.00 0.00 0.00 19.45 18.44 1n59 n ALA 88 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1n59 s GLU 89 N -2.81 0.58 -0.24 0.00 2.02 -1.26 -5.11 118.70 111.89 1n59 s GLU 89 Ca 0.16 -0.13 -0.36 0.00 0.02 0.00 0.00 54.97 54.65 1n59 s GLU 89 Cb 0.15 -0.60 -0.13 0.00 0.10 0.00 0.00 34.13 33.66 1n59 s GLU 89 CO 0.39 0.02 1.94 -2.30 0.02 0.00 0.00 175.26 175.32 1n59 n PRO 90 N 3.50 1.50 -3.13 0.39 -0.02 -1.26 -4.92 135.00 131.05 1n59 n PRO 90 Ca -0.20 0.52 -0.40 0.00 -2.02 0.00 0.00 63.50 61.40 1n59 n PRO 90 Cb 0.54 -2.42 -0.06 0.00 -0.02 0.00 0.00 33.50 31.55 1n59 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1n59 s LYS 91 N 4.59 4.26 0.01 -0.52 2.20 -0.73 -4.86 119.74 124.70 1n59 s LYS 91 Ca 1.00 0.64 0.03 0.00 -0.36 0.00 0.00 55.97 57.28 1n59 s LYS 91 Cb -0.87 -3.54 -0.03 0.00 -1.51 0.00 0.00 37.83 31.88 1n59 s LYS 91 CO 0.56 -0.14 -0.05 0.99 -0.36 0.00 0.00 175.35 176.34 1n59 s THR 92 N 1.58 3.77 -0.07 3.43 2.01 -1.26 -0.74 115.64 124.36 1n59 s THR 92 Ca 0.30 -0.77 0.02 0.00 0.31 0.00 0.00 61.69 61.54 1n59 s THR 92 Cb -0.16 -2.66 0.01 0.00 0.01 0.00 0.00 72.50 69.70 1n59 s THR 92 CO 0.11 0.36 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.60 1n59 s VAL 93 N -1.05 1.07 0.47 3.82 1.01 0.39 -4.98 120.40 121.13 1n59 s VAL 93 Ca 0.18 -0.43 0.02 0.00 0.00 0.00 0.00 61.98 61.75 1n59 s VAL 93 Cb -0.11 -1.00 0.01 0.00 0.00 0.00 0.00 36.38 35.28 1n59 s VAL 93 CO 0.09 0.34 0.68 -0.31 0.00 0.00 0.00 175.10 175.90 1n59 s TYR 94 N 0.77 3.08 -0.16 5.22 1.51 -1.26 -1.33 117.35 125.17 1n59 s TYR 94 Ca -0.13 0.08 -0.20 0.00 -1.01 0.00 0.00 57.07 55.81 1n59 s TYR 94 Cb -0.15 -2.41 -0.03 0.00 -0.11 0.00 0.00 41.96 39.25 1n59 s TYR 94 CO 0.02 -0.48 0.59 -0.46 -1.11 0.00 0.00 175.55 174.11 1n59 s TRP 95 N -2.57 3.44 -0.62 2.71 -0.00 -0.68 -4.79 118.94 116.43 1n59 s TRP 95 Ca 0.51 0.94 -0.05 0.00 -0.00 0.00 0.00 56.10 57.50 1n59 s TRP 95 Cb -0.10 -2.72 0.16 0.00 -0.00 0.00 0.00 33.47 30.81 1n59 s TRP 95 CO 0.37 -0.04 0.46 0.34 -0.00 0.00 0.00 176.95 178.08 1n59 s ASP 96 N 1.00 5.52 0.65 5.86 -1.08 -1.26 -4.86 116.67 122.49 1n59 s ASP 96 Ca 0.29 -2.67 0.31 0.00 -0.52 0.00 0.00 52.55 49.95 1n59 s ASP 96 Cb -0.16 -1.92 1.66 0.00 -1.46 0.00 0.00 42.92 41.04 1n59 s ASP 96 CO 0.11 -0.45 1.96 0.03 0.52 0.00 0.00 175.17 177.35 1n59 h ARG 97 N 7.36 0.00 -0.56 4.34 3.08 -1.98 -1.18 114.38 125.44 1n59 h ARG 97 Ca -0.02 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.03 1n59 h ARG 97 Cb 0.98 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.03 1n59 h ARG 97 CO 0.73 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.38 1n59 n ASP 98 N -3.10 3.57 0.00 7.04 8.00 -1.26 -4.81 116.55 126.00 1n59 n ASP 98 Ca -0.00 -1.98 0.07 0.00 0.71 0.00 0.00 54.79 53.59 1n59 n ASP 98 Cb 0.40 -0.37 0.43 0.00 -0.02 0.00 0.00 41.12 41.56 1n59 n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61