#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gmo s GLN 2 N 0.00 3.80 -0.05 9.51 -0.21 -1.26 -4.77 119.66 126.68 3gmo s GLN 2 Ca 0.00 1.30 0.03 0.00 0.02 0.00 0.00 55.36 56.71 3gmo s GLN 2 Cb 0.00 -2.10 0.00 0.00 1.00 0.00 0.00 33.01 31.92 3gmo s GLN 2 CO 0.00 -0.42 -0.14 0.15 -2.12 0.00 0.00 175.29 172.76 3gmo s LYS 3 N -3.35 1.63 0.12 2.91 1.02 0.47 -4.91 119.74 117.63 3gmo s LYS 3 Ca 0.66 -0.48 -0.30 0.00 0.02 0.00 0.00 55.97 55.87 3gmo s LYS 3 Cb -0.15 -1.39 -0.06 0.00 -0.52 0.00 0.00 37.83 35.71 3gmo s LYS 3 CO 0.21 0.13 1.03 0.99 -0.92 0.00 0.00 175.35 176.79 3gmo s THR 4 N 0.34 4.30 0.32 2.17 2.01 -1.26 -1.89 115.64 121.64 3gmo s THR 4 Ca -0.09 1.88 -0.29 0.00 0.31 0.00 0.00 61.69 63.51 3gmo s THR 4 Cb -0.13 -4.20 -0.10 0.00 0.01 0.00 0.00 72.50 68.08 3gmo s THR 4 CO 0.03 0.27 1.36 -2.16 -0.69 0.00 0.00 174.62 173.43 3gmo s PRO 5 N 0.07 4.30 -0.01 4.92 0.04 -1.26 -4.46 135.00 138.61 3gmo s PRO 5 Ca 0.49 2.29 -0.08 0.00 0.04 0.00 0.00 61.00 63.74 3gmo s PRO 5 Cb -0.25 -3.06 -0.05 0.00 0.04 0.00 0.00 34.50 31.18 3gmo s PRO 5 CO 0.31 -0.28 0.27 -1.14 0.04 0.00 0.00 177.00 176.21 3gmo s GLN 6 N -1.61 3.61 -0.06 4.56 0.74 0.27 -4.94 119.66 122.24 3gmo s GLN 6 Ca 0.51 -0.01 0.01 0.00 0.05 0.00 0.00 55.36 55.92 3gmo s GLN 6 Cb -0.41 -3.11 0.02 0.00 1.10 0.00 0.00 33.01 30.61 3gmo s GLN 6 CO 0.53 0.67 -0.06 0.42 -0.55 0.00 0.00 175.29 176.30 3gmo s ILE 7 N -1.24 0.68 -0.01 -2.34 1.01 -1.26 -1.01 121.20 117.03 3gmo s ILE 7 Ca 0.26 -0.18 0.05 0.00 0.00 0.00 0.00 60.65 60.78 3gmo s ILE 7 Cb -0.13 -0.70 -0.01 0.00 0.01 0.00 0.00 42.46 41.62 3gmo s ILE 7 CO 0.14 0.27 -0.17 -1.10 0.00 0.00 0.00 174.94 174.08 3gmo s GLN 8 N 1.08 1.36 -0.08 2.79 -0.21 -0.52 -4.99 119.66 119.09 3gmo s GLN 8 Ca -0.08 -0.59 0.01 0.00 0.02 0.00 0.00 55.36 54.72 3gmo s GLN 8 Cb -0.14 -1.31 0.02 0.00 1.00 0.00 0.00 33.01 32.58 3gmo s GLN 8 CO -0.01 0.35 -0.09 0.08 -2.12 0.00 0.00 175.29 173.51 3gmo s VAL 9 N -0.37 0.96 0.09 1.09 1.01 -1.26 -0.53 120.40 121.39 3gmo s VAL 9 Ca 0.06 -0.33 -0.22 0.00 0.00 0.00 0.00 61.98 61.49 3gmo s VAL 9 Cb -0.07 -0.93 0.06 0.00 0.00 0.00 0.00 36.38 35.44 3gmo s VAL 9 CO -0.01 0.33 0.54 -0.72 0.00 0.00 0.00 175.10 175.24 3gmo s TYR 10 N 1.07 -0.44 0.18 5.22 1.13 -0.67 -4.73 117.35 119.11 3gmo s TYR 10 Ca -0.07 0.37 -0.04 0.00 -1.41 0.00 0.00 57.07 55.92 3gmo s TYR 10 Cb -0.14 0.41 -0.05 0.00 -1.10 0.00 0.00 41.96 41.07 3gmo s TYR 10 CO -0.01 -0.72 0.41 -1.12 -2.51 0.00 0.00 175.55 171.59 3gmo s SER 11 N -2.33 6.46 0.08 -0.18 0.01 -0.12 -0.17 113.70 117.45 3gmo s SER 11 Ca -0.02 0.56 -0.14 0.00 1.31 0.00 0.00 55.95 57.66 3gmo s SER 11 Cb -0.00 -2.08 -0.20 0.00 0.21 0.00 0.00 66.02 63.95 3gmo s SER 11 CO -0.07 -0.01 1.23 -0.09 0.41 0.00 0.00 173.24 174.71 3gmo h ARG 12 N 2.46 0.70 -6.08 12.44 9.65 -1.44 -3.47 114.38 128.64 3gmo h ARG 12 Ca -0.47 -0.67 -0.61 0.00 -1.10 0.00 0.00 59.98 57.14 3gmo h ARG 12 Cb 1.17 0.17 -0.13 0.00 -1.39 0.00 0.00 29.97 29.79 3gmo h ARG 12 CO 0.71 1.26 -0.71 -1.01 2.80 0.00 0.00 179.97 183.01 3gmo s HIS 13 N -3.50 2.37 0.17 2.20 3.76 -1.26 -5.04 115.29 113.98 3gmo s HIS 13 Ca -0.11 -0.40 -0.34 0.00 -0.15 0.00 0.00 55.06 54.07 3gmo s HIS 13 Cb 0.07 -1.19 -0.14 0.00 1.11 0.00 0.00 32.58 32.43 3gmo s HIS 13 CO 0.90 0.65 1.59 -2.30 -0.85 0.00 0.00 174.74 174.73 3gmo n PRO 14 N -0.72 2.24 -2.18 8.40 -0.02 -1.26 -4.84 135.00 136.62 3gmo n PRO 14 Ca -0.05 0.81 -0.43 0.00 -2.02 0.00 0.00 63.50 61.81 3gmo n PRO 14 Cb 0.62 -2.58 -0.02 0.00 -0.02 0.00 0.00 33.50 31.49 3gmo n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 3gmo s PRO 15 N 0.91 3.72 -0.09 0.52 0.05 -1.26 -4.98 135.00 133.87 3gmo s PRO 15 Ca 0.78 1.47 0.03 0.00 0.05 0.00 0.00 61.00 63.33 3gmo s PRO 15 Cb -0.65 -4.03 0.00 0.00 0.05 0.00 0.00 34.50 29.87 3gmo s PRO 15 CO 0.37 -1.38 -0.21 -2.00 0.05 0.00 0.00 177.00 173.84 3gmo s GLU 16 N 4.77 2.68 0.33 4.56 2.12 -1.26 -5.08 118.70 126.81 3gmo s GLU 16 Ca 0.69 -0.75 -0.29 0.00 0.36 0.00 0.00 54.97 54.98 3gmo s GLU 16 Cb -0.22 -2.07 -0.11 0.00 0.26 0.00 0.00 34.13 31.99 3gmo s GLU 16 CO 0.29 0.12 1.50 -0.80 -0.54 0.00 0.00 175.26 175.84 3gmo s ASN 17 N 0.47 6.44 0.00 -1.70 0.01 -1.26 -2.40 114.94 116.49 3gmo s ASN 17 Ca -0.17 2.93 0.00 0.00 -0.71 0.00 0.00 52.86 54.91 3gmo s ASN 17 Cb -0.17 -2.65 0.00 0.00 0.41 0.00 0.00 41.25 38.84 3gmo s ASN 17 CO 0.07 -0.83 0.00 0.61 -1.51 0.00 0.00 177.10 175.44 3gmo n GLY 18 N 1.32 1.30 3.47 0.66 0.00 0.97 -4.99 105.19 107.91 3gmo n GLY 18 Ca 0.04 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.70 3gmo n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3gmo s LYS 19 N -0.18 3.69 0.56 1.61 2.20 -1.01 -4.98 119.74 121.63 3gmo s LYS 19 Ca 0.00 -0.47 -0.21 0.00 -0.36 0.00 0.00 55.97 54.93 3gmo s LYS 19 Cb 0.00 -3.26 -0.05 0.00 -1.51 0.00 0.00 37.83 33.01 3gmo s LYS 19 CO 0.00 -0.09 1.22 -2.30 -0.36 0.00 0.00 175.35 173.82 3gmo n PRO 20 N 4.61 1.37 -1.24 4.03 -0.02 -1.26 -4.25 135.00 138.23 3gmo n PRO 20 Ca -0.16 0.51 -0.01 0.00 -2.02 0.00 0.00 63.50 61.82 3gmo n PRO 20 Cb 0.52 -2.42 0.00 0.00 -0.02 0.00 0.00 33.50 31.58 3gmo n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 3gmo n ASN 21 N -0.93 -0.13 -3.97 2.55 2.85 0.12 -4.99 115.26 110.76 3gmo n ASN 21 Ca 0.12 -1.10 -0.21 0.00 -0.11 0.00 0.00 54.58 53.28 3gmo n ASN 21 Cb 0.45 0.22 -0.16 0.00 1.24 0.00 0.00 39.78 41.53 3gmo n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 3gmo s ILE 22 N -2.88 0.78 -0.14 -1.44 1.01 -1.26 -1.21 121.20 116.06 3gmo s ILE 22 Ca 0.01 -0.30 -0.04 0.00 0.00 0.00 0.00 60.65 60.31 3gmo s ILE 22 Cb -0.00 -0.73 -0.03 0.00 0.01 0.00 0.00 42.46 41.70 3gmo s ILE 22 CO 0.01 0.27 0.00 -0.22 0.00 0.00 0.00 174.94 175.00 3gmo s LEU 23 N 0.57 3.52 -0.03 2.97 2.96 0.31 -1.13 118.68 127.85 3gmo s LEU 23 Ca -0.09 0.02 0.00 0.00 -0.22 0.00 0.00 54.13 53.84 3gmo s LEU 23 Cb -0.13 -1.85 -0.04 0.00 0.50 0.00 0.00 46.19 44.68 3gmo s LEU 23 CO 0.01 0.24 0.01 0.20 -1.32 0.00 0.00 176.35 175.49 3gmo s ASN 24 N -0.03 5.23 -0.20 3.68 0.01 0.76 -1.28 114.94 123.11 3gmo s ASN 24 Ca 0.03 0.06 0.00 0.00 -0.71 0.00 0.00 52.86 52.24 3gmo s ASN 24 Cb -0.13 -1.42 0.05 0.00 0.41 0.00 0.00 41.25 40.17 3gmo s ASN 24 CO 0.02 0.31 -0.06 0.00 -1.51 0.00 0.00 177.10 175.85 3gmo s TYR 26 N 1.48 3.15 -0.11 0.00 5.04 0.31 -0.55 117.35 126.68 3gmo s TYR 26 Ca -0.02 -0.17 0.03 0.00 -2.44 0.00 0.00 57.07 54.47 3gmo s TYR 26 Cb -0.17 -2.14 0.00 0.00 0.35 0.00 0.00 41.96 40.00 3gmo s TYR 26 CO -0.07 -0.09 -0.23 0.08 -1.34 0.00 0.00 175.55 173.90 3gmo s VAL 27 N 0.93 2.02 0.24 3.14 1.01 -0.05 -1.44 120.40 126.24 3gmo s VAL 27 Ca 0.03 -0.98 -0.00 0.00 0.00 0.00 0.00 61.98 61.03 3gmo s VAL 27 Cb -0.14 -1.76 -0.03 0.00 0.00 0.00 0.00 36.38 34.45 3gmo s VAL 27 CO 0.03 0.55 0.21 0.42 0.00 0.00 0.00 175.10 176.30 3gmo s THR 28 N 0.52 0.00 -1.22 3.92 -4.23 -0.18 -1.22 115.64 113.23 3gmo s THR 28 Ca -0.15 -1.92 0.00 0.00 -1.18 0.00 0.00 61.69 58.44 3gmo s THR 28 Cb -0.17 -2.48 0.00 0.00 1.34 0.00 0.00 72.50 71.19 3gmo s THR 28 CO 0.05 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.13 3gmo n GLN 29 N -0.37 -1.06 -4.18 3.99 1.13 -0.79 -0.56 117.38 115.55 3gmo n GLN 29 Ca 0.03 0.72 -0.28 0.00 -1.94 0.00 0.00 57.00 55.53 3gmo n GLN 29 Cb 0.65 -4.95 -0.08 0.00 0.11 0.00 0.00 30.24 25.97 3gmo n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 3gmo s PHE 30 N -2.65 2.89 -0.25 1.08 -0.71 -1.20 -4.06 117.98 113.08 3gmo s PHE 30 Ca 0.00 -0.10 -0.18 0.00 -1.04 0.00 0.00 56.93 55.61 3gmo s PHE 30 Cb 0.00 -1.45 0.07 0.00 -1.21 0.00 0.00 43.02 40.43 3gmo s PHE 30 CO 0.00 0.49 0.64 -1.58 -1.34 0.00 0.00 175.22 173.43 3gmo s HIS 31 N -1.49 -0.87 0.90 3.49 2.46 -0.79 -1.35 115.29 117.64 3gmo s HIS 31 Ca 0.26 1.87 -0.13 0.00 0.47 0.00 0.00 55.06 57.53 3gmo s HIS 31 Cb -0.10 0.43 0.17 0.00 -0.13 0.00 0.00 32.58 32.94 3gmo s HIS 31 CO 0.18 -0.43 1.25 -1.25 -2.47 0.00 0.00 174.74 172.01 3gmo s PRO 32 N 1.09 1.04 0.29 2.88 0.04 -1.26 -0.40 135.00 138.68 3gmo s PRO 32 Ca -0.06 -0.40 0.26 0.00 0.04 0.00 0.00 61.00 60.84 3gmo s PRO 32 Cb -0.05 -1.93 0.90 0.00 0.04 0.00 0.00 34.50 33.45 3gmo s PRO 32 CO -0.11 -2.12 1.76 -1.00 0.04 0.00 0.00 177.00 175.57 3gmo h PRO 33 N -1.37 0.00 -6.42 0.56 0.13 -2.00 -3.44 132.00 119.45 3gmo h PRO 33 Ca -0.44 0.00 -0.54 0.00 -0.87 0.00 0.00 66.00 64.15 3gmo h PRO 33 Cb 1.26 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.40 3gmo h PRO 33 CO 0.44 0.00 0.85 -1.58 -0.23 0.00 0.00 178.00 177.48 3gmo s HIS 34 N -3.26 2.83 0.16 1.56 2.46 -1.26 -4.96 115.29 112.82 3gmo s HIS 34 Ca 0.07 0.73 -0.20 0.00 0.47 0.00 0.00 55.06 56.12 3gmo s HIS 34 Cb 0.10 -3.74 0.05 0.00 -0.13 0.00 0.00 32.58 28.87 3gmo s HIS 34 CO 0.52 -2.76 0.55 -1.50 -2.47 0.00 0.00 174.74 169.07 3gmo s ILE 35 N 2.21 0.02 -0.06 0.89 2.07 -1.26 -4.66 121.20 120.41 3gmo s ILE 35 Ca 0.66 -0.31 0.04 0.00 -1.41 0.00 0.00 60.65 59.63 3gmo s ILE 35 Cb -0.34 -1.18 0.00 0.00 0.13 0.00 0.00 42.46 41.07 3gmo s ILE 35 CO 0.28 -0.09 -0.18 -1.61 -1.91 0.00 0.00 174.94 171.44 3gmo s GLU 36 N -3.79 2.07 -0.03 3.50 2.02 -0.69 -5.00 118.70 116.79 3gmo s GLU 36 Ca 0.03 -0.62 0.02 0.00 0.02 0.00 0.00 54.97 54.42 3gmo s GLU 36 Cb -0.01 -1.70 0.01 0.00 0.10 0.00 0.00 34.13 32.53 3gmo s GLU 36 CO -0.10 0.17 -0.08 0.42 0.02 0.00 0.00 175.26 175.69 3gmo s ILE 37 N 0.28 0.70 0.04 -1.63 1.01 -1.26 -1.31 121.20 119.03 3gmo s ILE 37 Ca -0.10 -0.31 0.05 0.00 0.00 0.00 0.00 60.65 60.29 3gmo s ILE 37 Cb -0.14 -0.64 -0.02 0.00 0.01 0.00 0.00 42.46 41.67 3gmo s ILE 37 CO 0.04 0.23 -0.14 -1.10 0.00 0.00 0.00 174.94 173.97 3gmo s GLN 38 N 0.28 0.92 -0.00 2.79 -0.21 -0.09 -4.99 119.66 118.35 3gmo s GLN 38 Ca -0.04 -0.78 -0.00 0.00 0.02 0.00 0.00 55.36 54.55 3gmo s GLN 38 Cb -0.09 -0.93 -0.04 0.00 1.00 0.00 0.00 33.01 32.95 3gmo s GLN 38 CO 0.00 0.23 0.07 -1.64 -2.12 0.00 0.00 175.29 171.83 3gmo s MET 39 N -1.22 3.01 0.01 2.91 -1.94 -1.26 -0.65 119.30 120.16 3gmo s MET 39 Ca 0.01 -0.51 0.07 0.00 -1.71 0.00 0.00 55.69 53.56 3gmo s MET 39 Cb -0.08 -2.82 -0.02 0.00 2.01 0.00 0.00 34.83 33.92 3gmo s MET 39 CO 0.01 0.64 -0.23 -0.51 -0.01 0.00 0.00 175.02 174.93 3gmo s LEU 40 N -1.71 2.09 -0.16 -0.03 1.43 0.10 -0.50 118.68 119.90 3gmo s LEU 40 Ca 0.22 -0.47 0.01 0.00 -1.03 0.00 0.00 54.13 52.87 3gmo s LEU 40 Cb -0.12 -1.15 0.02 0.00 0.03 0.00 0.00 46.19 44.97 3gmo s LEU 40 CO 0.13 0.25 -0.18 -0.75 0.23 0.00 0.00 176.35 176.04 3gmo s LYS 41 N -0.79 2.67 -1.55 1.70 2.20 -0.13 -1.46 119.74 122.38 3gmo s LYS 41 Ca 0.09 -0.71 -0.14 0.00 -0.36 0.00 0.00 55.97 54.85 3gmo s LYS 41 Cb -0.09 -2.33 0.10 0.00 -1.51 0.00 0.00 37.83 34.00 3gmo s LYS 41 CO 0.00 -0.20 0.85 0.09 -0.36 0.00 0.00 175.35 175.73 3gmo n ASN 42 N 4.61 -4.30 0.00 1.43 3.02 0.10 -1.67 115.26 118.44 3gmo n ASN 42 Ca -0.19 -0.77 0.00 0.00 -0.03 0.00 0.00 54.58 53.59 3gmo n ASN 42 Cb 0.50 -3.47 0.00 0.00 -0.61 0.00 0.00 39.78 36.20 3gmo n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3gmo n GLY 43 N -1.52 0.90 3.57 7.41 0.00 -1.26 -5.02 105.19 109.28 3gmo n GLY 43 Ca 0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 3gmo n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3gmo s LYS 44 N -0.11 2.87 0.04 1.61 1.02 -0.67 -5.01 119.74 119.49 3gmo s LYS 44 Ca 0.00 -0.54 -0.34 0.00 0.02 0.00 0.00 55.97 55.11 3gmo s LYS 44 Cb 0.00 -2.63 -0.13 0.00 -0.52 0.00 0.00 37.83 34.55 3gmo s LYS 44 CO 0.00 0.61 1.72 1.17 -0.92 0.00 0.00 175.35 177.94 3gmo n LYS 45 N 2.39 2.17 -2.82 1.68 4.81 -1.26 -0.95 118.16 124.18 3gmo n LYS 45 Ca -0.18 0.79 -0.41 0.00 -0.87 0.00 0.00 58.31 57.64 3gmo n LYS 45 Cb 0.53 -2.60 -0.04 0.00 0.02 0.00 0.00 35.03 32.94 3gmo n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 3gmo s ILE 46 N 2.42 4.86 0.09 3.15 1.01 0.34 -4.87 121.20 128.21 3gmo s ILE 46 Ca 0.85 1.88 0.05 0.00 0.00 0.00 0.00 60.65 63.43 3gmo s ILE 46 Cb -0.68 -4.24 -0.23 0.00 0.01 0.00 0.00 42.46 37.33 3gmo s ILE 46 CO 0.44 0.21 1.17 1.55 0.00 0.00 0.00 174.94 178.32 3gmo h PRO 47 N 6.57 0.06 -1.00 2.79 0.13 -1.93 -3.37 132.00 135.26 3gmo h PRO 47 Ca -0.41 -0.10 -0.25 0.00 -0.87 0.00 0.00 66.00 64.36 3gmo h PRO 47 Cb 1.21 0.04 -0.15 0.00 0.13 0.00 0.00 31.00 32.23 3gmo h PRO 47 CO 0.74 0.99 0.32 1.63 -0.23 0.00 0.00 178.00 181.46 3gmo n LYS 48 N -3.36 1.65 -2.20 0.86 5.02 -1.26 -4.96 118.16 113.91 3gmo n LYS 48 Ca -0.04 -1.50 -0.41 0.00 -2.02 0.00 0.00 58.31 54.33 3gmo n LYS 48 Cb 0.97 -1.59 -0.03 0.00 -0.02 0.00 0.00 35.03 34.36 3gmo n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 3gmo s VAL 49 N -1.65 3.07 -0.03 -0.18 1.01 -1.26 -4.97 120.40 116.38 3gmo s VAL 49 Ca 0.28 0.94 -0.02 0.00 0.00 0.00 0.00 61.98 63.18 3gmo s VAL 49 Cb 0.24 -3.60 -0.04 0.00 0.00 0.00 0.00 36.38 32.98 3gmo s VAL 49 CO 0.06 0.17 0.11 -1.61 0.00 0.00 0.00 175.10 173.82 3gmo s GLU 50 N -0.69 3.21 -0.01 2.72 0.41 -0.50 -4.93 118.70 118.91 3gmo s GLU 50 Ca 0.54 -0.38 0.07 0.00 -0.41 0.00 0.00 54.97 54.79 3gmo s GLU 50 Cb -0.37 -2.96 -0.02 0.00 -1.78 0.00 0.00 34.13 29.00 3gmo s GLU 50 CO 0.43 0.68 -0.23 -1.64 -0.49 0.00 0.00 175.26 174.01 3gmo s MET 51 N -1.58 1.81 0.99 1.61 -1.94 -1.26 -1.01 119.30 117.92 3gmo s MET 51 Ca 0.22 -0.83 -0.12 0.00 -1.71 0.00 0.00 55.69 53.24 3gmo s MET 51 Cb -0.12 -1.77 0.19 0.00 2.01 0.00 0.00 34.83 35.14 3gmo s MET 51 CO 0.12 0.48 1.08 -1.54 -0.01 0.00 0.00 175.02 175.16 3gmo s SER 52 N -0.60 2.61 0.44 3.03 1.04 0.18 -5.00 113.70 115.40 3gmo s SER 52 Ca 0.09 1.36 -0.24 0.00 0.48 0.00 0.00 55.95 57.64 3gmo s SER 52 Cb -0.09 -2.04 -0.08 0.00 0.10 0.00 0.00 66.02 63.91 3gmo s SER 52 CO -0.01 -3.16 1.18 -1.81 0.98 0.00 0.00 173.24 170.42 3gmo s ASP 53 N -3.27 6.28 0.50 7.02 1.01 -1.26 -4.74 116.67 122.20 3gmo s ASP 53 Ca 0.65 2.36 -0.22 0.00 0.71 0.00 0.00 52.55 56.06 3gmo s ASP 53 Cb -0.20 -2.61 -0.07 0.00 1.01 0.00 0.00 42.92 41.06 3gmo s ASP 53 CO 0.59 -0.85 1.17 -0.32 0.21 0.00 0.00 175.17 175.97 3gmo s MET 54 N -2.53 3.56 0.32 8.23 1.75 -1.26 -4.79 119.30 124.59 3gmo s MET 54 Ca 0.61 1.77 -0.05 0.00 -1.25 0.00 0.00 55.69 56.78 3gmo s MET 54 Cb -0.30 -2.27 0.00 0.00 2.84 0.00 0.00 34.83 35.10 3gmo s MET 54 CO 0.37 -0.71 0.47 0.45 -0.65 0.00 0.00 175.02 174.95 3gmo s SER 55 N -1.45 0.68 0.05 1.11 0.15 -1.00 -5.02 113.70 108.23 3gmo s SER 55 Ca 0.67 -1.38 -0.04 0.00 0.70 0.00 0.00 55.95 55.91 3gmo s SER 55 Cb -0.28 0.64 -0.02 0.00 -1.71 0.00 0.00 66.02 64.65 3gmo s SER 55 CO 0.34 -1.26 0.05 0.72 1.20 0.00 0.00 173.24 174.29 3gmo s PHE 56 N -3.25 0.31 0.69 3.44 -0.12 -1.26 -1.21 117.98 116.58 3gmo s PHE 56 Ca 0.29 -0.71 -0.02 0.00 -0.05 0.00 0.00 56.93 56.45 3gmo s PHE 56 Cb -0.00 -0.22 0.10 0.00 -0.63 0.00 0.00 43.02 42.27 3gmo s PHE 56 CO 0.18 -0.37 0.96 -1.12 -0.05 0.00 0.00 175.22 174.82 3gmo s SER 57 N -2.41 4.54 0.38 1.98 0.01 -0.19 -4.93 113.70 113.08 3gmo s SER 57 Ca -0.01 -0.17 0.13 0.00 1.31 0.00 0.00 55.95 57.20 3gmo s SER 57 Cb 0.02 -0.33 0.94 0.00 0.21 0.00 0.00 66.02 66.86 3gmo s SER 57 CO -0.07 -1.72 1.86 0.50 0.41 0.00 0.00 173.24 174.23 3gmo h LYS 58 N -0.45 0.54 0.00 12.44 3.64 -2.03 0.96 116.57 131.67 3gmo h LYS 58 Ca -0.39 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 58.96 3gmo h LYS 58 Cb 1.28 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.98 3gmo h LYS 58 CO 0.45 0.36 0.00 -0.40 -2.27 0.00 0.00 179.45 177.58 3gmo n ASP 59 N -4.55 0.00 0.00 4.20 5.68 -1.26 -4.90 116.55 115.72 3gmo n ASP 59 Ca 0.18 -1.64 0.00 0.00 -0.50 0.00 0.00 54.79 52.83 3gmo n ASP 59 Cb 0.57 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.55 3gmo n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 3gmo n TRP 60 N -0.65 0.00 -2.19 2.11 7.02 0.33 -5.03 117.44 119.03 3gmo n TRP 60 Ca 0.07 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.21 3gmo n TRP 60 Cb 0.03 -0.02 0.00 0.00 -2.42 0.00 0.00 31.31 28.91 3gmo n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3gmo s SER 61 N -3.55 5.72 0.45 -0.99 1.04 -1.26 -4.66 113.70 110.45 3gmo s SER 61 Ca 0.00 2.06 -0.10 0.00 0.48 0.00 0.00 55.95 58.39 3gmo s SER 61 Cb 0.00 -2.57 -0.06 0.00 0.10 0.00 0.00 66.02 63.50 3gmo s SER 61 CO 0.00 -1.21 0.82 -0.36 0.98 0.00 0.00 173.24 173.46 3gmo s PHE 62 N -1.99 3.50 0.06 5.02 0.40 -0.46 -1.02 117.98 123.50 3gmo s PHE 62 Ca 0.70 1.06 -0.05 0.00 -0.60 0.00 0.00 56.93 58.05 3gmo s PHE 62 Cb -0.21 -2.47 -0.02 0.00 0.51 0.00 0.00 43.02 40.82 3gmo s PHE 62 CO 0.29 -0.21 0.07 1.52 0.70 0.00 0.00 175.22 177.59 3gmo s TYR 63 N -2.53 0.33 0.02 0.36 -0.85 -0.35 -1.88 117.35 112.46 3gmo s TYR 63 Ca 0.52 -0.81 -0.20 0.00 -0.52 0.00 0.00 57.07 56.06 3gmo s TYR 63 Cb -0.10 -0.23 0.04 0.00 0.38 0.00 0.00 41.96 42.05 3gmo s TYR 63 CO 0.36 -0.44 0.45 -1.50 -1.52 0.00 0.00 175.55 172.89 3gmo s ILE 64 N -3.72 0.04 -0.17 -3.49 2.07 -0.36 -2.36 121.20 113.22 3gmo s ILE 64 Ca 0.05 -0.37 -0.00 0.00 -1.41 0.00 0.00 60.65 58.92 3gmo s ILE 64 Cb 0.06 -0.90 -0.00 0.00 0.13 0.00 0.00 42.46 41.74 3gmo s ILE 64 CO -0.10 -0.20 -0.14 -0.22 -1.91 0.00 0.00 174.94 172.38 3gmo s LEU 65 N -1.77 2.54 0.05 8.50 2.96 -1.26 -0.88 118.68 128.82 3gmo s LEU 65 Ca -0.08 -0.46 0.02 0.00 -0.22 0.00 0.00 54.13 53.40 3gmo s LEU 65 Cb -0.01 -1.59 -0.04 0.00 0.50 0.00 0.00 46.19 45.05 3gmo s LEU 65 CO 0.01 0.07 0.06 0.00 -1.32 0.00 0.00 176.35 175.17 3gmo s ALA 66 N 0.93 3.51 0.12 5.97 0.00 0.29 -0.64 121.76 131.93 3gmo s ALA 66 Ca -0.03 -0.98 -0.16 0.00 0.00 0.00 0.00 51.96 50.79 3gmo s ALA 66 Cb -0.15 -1.44 0.04 0.00 0.00 0.00 0.00 23.12 21.57 3gmo s ALA 66 CO -0.01 0.72 0.41 -3.38 0.00 0.00 0.00 175.76 173.49 3gmo s HIS 67 N -1.30 -0.22 -0.06 0.00 -3.43 -0.18 -0.91 115.29 109.20 3gmo s HIS 67 Ca 0.26 -0.06 -0.17 0.00 -0.80 0.00 0.00 55.06 54.29 3gmo s HIS 67 Cb -0.12 0.26 0.03 0.00 -1.43 0.00 0.00 32.58 31.32 3gmo s HIS 67 CO 0.18 -0.69 0.38 -0.08 -2.00 0.00 0.00 174.74 172.54 3gmo s THR 68 N -3.64 0.03 0.46 -5.38 -1.32 -0.41 -1.41 115.64 103.97 3gmo s THR 68 Ca 0.02 -0.29 -0.24 0.00 -1.21 0.00 0.00 61.69 59.97 3gmo s THR 68 Cb 0.02 -0.65 -0.07 0.00 -1.51 0.00 0.00 72.50 70.28 3gmo s THR 68 CO -0.11 -0.16 1.32 -1.61 -2.21 0.00 0.00 174.62 171.85 3gmo s GLU 69 N -0.89 3.67 0.08 7.08 2.02 -1.26 -0.53 118.70 128.86 3gmo s GLU 69 Ca -0.10 2.17 -0.20 0.00 0.02 0.00 0.00 54.97 56.86 3gmo s GLU 69 Cb -0.04 -2.55 0.05 0.00 0.10 0.00 0.00 34.13 31.68 3gmo s GLU 69 CO 0.04 -0.75 0.48 -0.59 0.02 0.00 0.00 175.26 174.46 3gmo s PHE 70 N -1.30 -0.35 -0.28 1.61 -0.71 -0.35 -4.80 117.98 111.80 3gmo s PHE 70 Ca 0.62 0.27 0.01 0.00 -1.04 0.00 0.00 56.93 56.80 3gmo s PHE 70 Cb -0.38 0.32 0.08 0.00 -1.21 0.00 0.00 43.02 41.82 3gmo s PHE 70 CO 0.48 -0.66 0.00 0.99 -1.34 0.00 0.00 175.22 174.69 3gmo s THR 71 N -2.90 1.61 0.55 -4.49 2.01 -1.26 0.10 115.64 111.26 3gmo s THR 71 Ca -0.03 -1.55 -0.19 0.00 0.31 0.00 0.00 61.69 60.23 3gmo s THR 71 Cb -0.00 -2.01 -0.05 0.00 0.01 0.00 0.00 72.50 70.45 3gmo s THR 71 CO -0.05 -0.34 1.15 -2.16 -0.69 0.00 0.00 174.62 172.53 3gmo s PRO 72 N 1.31 3.28 0.19 4.92 0.04 -1.26 -4.77 135.00 138.71 3gmo s PRO 72 Ca 0.01 1.67 -0.12 0.00 0.04 0.00 0.00 61.00 62.60 3gmo s PRO 72 Cb -0.19 -2.00 0.00 0.00 0.04 0.00 0.00 34.50 32.36 3gmo s PRO 72 CO -0.10 -0.92 0.39 0.95 0.04 0.00 0.00 177.00 177.35 3gmo s THR 73 N -1.72 0.04 -0.47 1.26 -4.23 -1.26 -0.02 115.64 109.23 3gmo s THR 73 Ca 0.74 -1.26 0.04 0.00 -1.18 0.00 0.00 61.69 60.02 3gmo s THR 73 Cb -0.25 -1.88 0.29 0.00 1.34 0.00 0.00 72.50 71.99 3gmo s THR 73 CO 0.28 -0.17 1.14 -0.62 -0.54 0.00 0.00 174.62 174.71 3gmo n GLU 74 N -0.29 2.04 0.00 3.99 -0.58 -1.26 -2.57 120.64 121.97 3gmo n GLU 74 Ca -0.06 -1.18 0.00 0.00 -0.42 0.00 0.00 57.16 55.50 3gmo n GLU 74 Cb 0.63 -1.64 0.00 0.00 -0.57 0.00 0.00 31.44 29.86 3gmo n GLU 74 CO 0.00 0.00 0.00 0.25 -0.48 0.00 0.00 177.13 176.90 3gmo n THR 75 N 0.08 0.48 -4.84 2.62 -2.24 -1.26 -5.06 114.28 104.06 3gmo n THR 75 Ca 0.16 -0.63 -0.25 0.00 -2.27 0.00 0.00 64.05 61.05 3gmo n THR 75 Cb 0.76 0.84 -0.15 0.00 -2.10 0.00 0.00 70.33 69.69 3gmo n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 3gmo s ASP 76 N -0.48 2.18 0.21 3.42 1.01 -1.06 -5.02 116.67 116.92 3gmo s ASP 76 Ca 0.00 -0.36 0.06 0.00 0.71 0.00 0.00 52.55 52.96 3gmo s ASP 76 Cb 0.00 -0.23 -0.04 0.00 1.01 0.00 0.00 42.92 43.66 3gmo s ASP 76 CO 0.00 0.21 0.13 0.42 0.21 0.00 0.00 175.17 176.14 3gmo s THR 77 N -0.49 4.28 0.03 -1.27 -4.23 -1.26 -4.68 115.64 108.02 3gmo s THR 77 Ca 0.07 -1.32 0.02 0.00 -1.18 0.00 0.00 61.69 59.28 3gmo s THR 77 Cb -0.07 -3.24 -0.02 0.00 1.34 0.00 0.00 72.50 70.51 3gmo s THR 77 CO -0.00 -0.22 -0.07 -0.31 -0.54 0.00 0.00 174.62 173.47 3gmo s TYR 78 N -1.94 0.62 0.23 3.99 1.51 -1.26 -0.72 117.35 119.77 3gmo s TYR 78 Ca 0.31 -0.44 -0.17 0.00 -1.01 0.00 0.00 57.07 55.76 3gmo s TYR 78 Cb -0.09 -0.38 0.02 0.00 -0.11 0.00 0.00 41.96 41.41 3gmo s TYR 78 CO 0.23 -0.08 0.56 0.00 -1.11 0.00 0.00 175.55 175.15 3gmo s ALA 79 N -1.19 -0.87 -0.08 3.71 0.00 -0.54 -0.51 121.76 122.28 3gmo s ALA 79 Ca -0.08 -0.37 0.01 0.00 0.00 0.00 0.00 51.96 51.52 3gmo s ALA 79 Cb -0.09 0.90 0.02 0.00 0.00 0.00 0.00 23.12 23.95 3gmo s ALA 79 CO 0.00 -0.87 -0.11 0.00 0.00 0.00 0.00 175.76 174.78 3gmo s ARG 81 N 0.97 2.50 -0.06 0.00 3.52 0.18 -1.07 118.95 124.99 3gmo s ARG 81 Ca -0.09 -0.90 0.02 0.00 -0.13 0.00 0.00 55.73 54.63 3gmo s ARG 81 Cb -0.15 -2.16 0.01 0.00 -1.56 0.00 0.00 34.95 31.10 3gmo s ARG 81 CO -0.00 0.41 -0.10 0.08 -0.81 0.00 0.00 175.30 174.88 3gmo s VAL 82 N -0.24 0.96 -0.17 7.11 1.01 0.22 -0.91 120.40 128.37 3gmo s VAL 82 Ca -0.01 -0.38 -0.04 0.00 0.00 0.00 0.00 61.98 61.55 3gmo s VAL 82 Cb -0.13 -0.89 -0.03 0.00 0.00 0.00 0.00 36.38 35.33 3gmo s VAL 82 CO 0.03 0.31 -0.02 -0.54 0.00 0.00 0.00 175.10 174.89 3gmo s LYS 83 N 0.70 3.71 0.02 2.72 1.02 -0.43 -1.10 119.74 126.38 3gmo s LYS 83 Ca -0.13 -0.49 -0.21 0.00 0.02 0.00 0.00 55.97 55.15 3gmo s LYS 83 Cb -0.15 -2.98 0.05 0.00 -0.52 0.00 0.00 37.83 34.22 3gmo s LYS 83 CO 0.03 0.21 0.48 -1.58 -0.92 0.00 0.00 175.35 173.57 3gmo s HIS 84 N 0.46 -0.37 0.43 3.18 2.46 -1.26 -1.70 115.29 118.48 3gmo s HIS 84 Ca -0.02 0.47 0.35 0.00 0.47 0.00 0.00 55.06 56.33 3gmo s HIS 84 Cb -0.14 0.27 1.78 0.00 -0.13 0.00 0.00 32.58 34.36 3gmo s HIS 84 CO 0.02 -0.57 2.16 0.00 -2.47 0.00 0.00 174.74 173.88 3gmo h ALA 85 N 3.07 1.13 0.00 1.58 0.00 -1.94 -1.87 119.26 121.23 3gmo h ALA 85 Ca -0.30 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.57 3gmo h ALA 85 Cb 1.19 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3gmo h ALA 85 CO 0.41 0.05 0.00 0.66 0.00 0.00 0.00 179.25 180.38 3gmo h SER 86 N 0.00 0.00 -4.08 0.00 4.64 -1.89 -3.43 113.55 108.80 3gmo h SER 86 Ca -0.00 0.00 -0.62 0.00 -0.47 0.00 0.00 61.79 60.70 3gmo h SER 86 Cb 0.25 0.00 -0.31 0.00 -0.31 0.00 0.00 62.40 62.04 3gmo h SER 86 CO 0.01 0.00 -0.86 -0.04 -0.87 0.00 0.00 176.83 175.07 3gmo s MET 87 N -3.44 2.02 0.41 4.77 1.00 -0.71 -4.92 119.30 118.44 3gmo s MET 87 Ca 0.03 -0.75 0.19 0.00 0.00 0.00 0.00 55.69 55.17 3gmo s MET 87 Cb 0.09 -1.78 0.88 0.00 0.00 0.00 0.00 34.83 34.02 3gmo s MET 87 CO 0.41 0.34 1.84 0.00 0.00 0.00 0.00 175.02 177.61 3gmo h ALA 88 N 6.03 1.16 -3.05 3.03 0.00 -1.84 -3.43 119.26 121.16 3gmo h ALA 88 Ca -0.34 -0.28 -0.46 0.00 0.00 0.00 0.00 54.91 53.83 3gmo h ALA 88 Cb 1.16 -0.05 -0.19 0.00 0.00 0.00 0.00 17.79 18.72 3gmo h ALA 88 CO 0.48 0.39 -0.77 -1.21 0.00 0.00 0.00 179.25 178.13 3gmo s GLU 89 N -3.90 1.07 0.59 0.00 0.41 -1.26 -5.10 118.70 110.51 3gmo s GLU 89 Ca -0.01 -1.24 -0.20 0.00 -0.41 0.00 0.00 54.97 53.11 3gmo s GLU 89 Cb 0.12 -1.05 -0.04 0.00 -1.78 0.00 0.00 34.13 31.38 3gmo s GLU 89 CO 0.67 0.21 1.23 -2.30 -0.49 0.00 0.00 175.26 174.58 3gmo n PRO 90 N 0.63 1.27 -4.45 0.39 -0.02 -1.26 -4.85 135.00 126.71 3gmo n PRO 90 Ca -0.16 0.48 -0.34 0.00 -2.02 0.00 0.00 63.50 61.47 3gmo n PRO 90 Cb 0.56 -2.44 -0.13 0.00 -0.02 0.00 0.00 33.50 31.47 3gmo n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3gmo s LYS 91 N -3.01 3.61 -0.11 -0.52 2.20 -0.26 -4.93 119.74 116.72 3gmo s LYS 91 Ca 0.77 -0.55 0.04 0.00 -0.36 0.00 0.00 55.97 55.86 3gmo s LYS 91 Cb -0.41 -2.87 0.00 0.00 -1.51 0.00 0.00 37.83 33.04 3gmo s LYS 91 CO 0.46 0.22 -0.23 0.99 -0.36 0.00 0.00 175.35 176.42 3gmo s THR 92 N 0.41 2.11 -0.16 3.43 2.01 -1.26 -0.61 115.64 121.57 3gmo s THR 92 Ca -0.05 -1.00 0.01 0.00 0.31 0.00 0.00 61.69 60.97 3gmo s THR 92 Cb -0.15 -1.81 0.01 0.00 0.01 0.00 0.00 72.50 70.56 3gmo s THR 92 CO 0.03 0.56 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.64 3gmo s VAL 93 N 0.41 2.26 0.22 3.82 1.01 -0.23 -4.97 120.40 122.92 3gmo s VAL 93 Ca -0.17 -0.90 -0.22 0.00 0.00 0.00 0.00 61.98 60.69 3gmo s VAL 93 Cb -0.18 -1.94 -0.08 0.00 0.00 0.00 0.00 36.38 34.18 3gmo s VAL 93 CO 0.07 0.53 0.77 -0.31 0.00 0.00 0.00 175.10 176.16 3gmo s TYR 94 N 0.99 3.72 0.27 5.22 1.51 -1.26 -0.84 117.35 126.97 3gmo s TYR 94 Ca -0.02 1.51 -0.30 0.00 -1.01 0.00 0.00 57.07 57.24 3gmo s TYR 94 Cb -0.15 -2.70 -0.10 0.00 -0.11 0.00 0.00 41.96 38.90 3gmo s TYR 94 CO -0.05 0.37 1.47 -0.46 -1.11 0.00 0.00 175.55 175.77 3gmo s TRP 95 N -1.43 2.93 -2.19 2.71 -0.00 0.33 -4.89 118.94 116.40 3gmo s TRP 95 Ca 0.42 1.00 0.19 0.00 -0.00 0.00 0.00 56.10 57.71 3gmo s TRP 95 Cb -0.19 -3.88 0.75 0.00 -0.00 0.00 0.00 33.47 30.15 3gmo s TRP 95 CO 0.23 -2.86 1.53 -0.40 -0.00 0.00 0.00 176.95 175.45 3gmo n ASP 96 N 2.06 1.32 0.00 5.86 5.75 -1.26 -4.79 116.55 125.49 3gmo n ASP 96 Ca 0.06 -1.69 0.00 0.00 -0.01 0.00 0.00 54.79 53.15 3gmo n ASP 96 Cb 0.40 -0.09 0.00 0.00 -1.03 0.00 0.00 41.12 40.39 3gmo n ASP 96 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 3gmo n ARG 97 N 0.11 0.00 0.00 0.11 1.74 -1.26 -4.78 116.66 112.58 3gmo n ARG 97 Ca 0.15 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.23 3gmo n ARG 97 Cb 0.27 -2.78 0.00 0.00 -1.02 0.00 0.00 32.46 28.93 3gmo n ARG 97 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3gmo n ASP 98 N 0.00 2.22 0.00 0.55 8.00 -1.26 -4.94 116.55 121.13 3gmo n ASP 98 Ca 0.00 0.00 0.03 0.00 0.71 0.00 0.00 54.79 55.53 3gmo n ASP 98 Cb 0.00 0.00 0.19 0.00 -0.02 0.00 0.00 41.12 41.29 3gmo n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04