#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s7x s GLN 2 N 0.00 4.10 -0.05 9.51 -2.07 -1.26 -4.77 119.66 125.11 1s7x s GLN 2 Ca 0.00 0.87 0.04 0.00 -1.82 0.00 0.00 55.36 54.45 1s7x s GLN 2 Cb 0.00 -2.32 -0.00 0.00 -1.09 0.00 0.00 33.01 29.60 1s7x s GLN 2 CO 0.00 0.07 -0.18 0.15 -1.32 0.00 0.00 175.29 174.01 1s7x s LYS 3 N -3.08 1.98 0.02 9.60 1.02 -0.19 -4.92 119.74 124.17 1s7x s LYS 3 Ca 0.58 -0.65 -0.19 0.00 0.02 0.00 0.00 55.97 55.73 1s7x s LYS 3 Cb -0.10 -1.67 -0.06 0.00 -0.52 0.00 0.00 37.83 35.48 1s7x s LYS 3 CO 0.15 0.23 0.55 -0.08 -0.92 0.00 0.00 175.35 175.29 1s7x s THR 4 N 0.11 4.87 0.27 2.17 -1.32 -1.26 -2.16 115.64 118.33 1s7x s THR 4 Ca -0.06 1.16 -0.30 0.00 -1.21 0.00 0.00 61.69 61.28 1s7x s THR 4 Cb -0.13 -3.88 -0.11 0.00 -1.51 0.00 0.00 72.50 66.87 1s7x s THR 4 CO 0.03 0.49 1.59 -2.16 -2.21 0.00 0.00 174.62 172.36 1s7x s PRO 5 N -0.61 4.15 0.13 7.08 0.04 -1.26 -4.53 135.00 140.00 1s7x s PRO 5 Ca 0.29 2.53 -0.16 0.00 0.04 0.00 0.00 61.00 63.70 1s7x s PRO 5 Cb -0.18 -3.05 -0.07 0.00 0.04 0.00 0.00 34.50 31.24 1s7x s PRO 5 CO 0.17 -0.62 0.56 -0.65 0.04 0.00 0.00 177.00 176.50 1s7x s GLN 6 N -0.14 4.04 -0.03 4.56 -1.52 -0.19 -4.95 119.66 121.43 1s7x s GLN 6 Ca 0.65 0.56 0.01 0.00 -1.95 0.00 0.00 55.36 54.63 1s7x s GLN 6 Cb -0.47 -3.00 0.02 0.00 -0.22 0.00 0.00 33.01 29.34 1s7x s GLN 6 CO 0.44 0.51 -0.02 0.42 -0.25 0.00 0.00 175.29 176.39 1s7x s ILE 7 N -1.38 0.34 -0.04 1.08 1.01 -1.26 -1.45 121.20 119.50 1s7x s ILE 7 Ca 0.36 -0.02 0.04 0.00 0.00 0.00 0.00 60.65 61.03 1s7x s ILE 7 Cb -0.16 -0.40 -0.00 0.00 0.01 0.00 0.00 42.46 41.90 1s7x s ILE 7 CO 0.19 0.18 -0.17 -1.10 0.00 0.00 0.00 174.94 174.04 1s7x s GLN 8 N 0.93 1.80 -0.13 2.79 -0.21 -0.37 -4.98 119.66 119.49 1s7x s GLN 8 Ca -0.11 -0.61 0.02 0.00 0.02 0.00 0.00 55.36 54.69 1s7x s GLN 8 Cb -0.14 -1.56 0.01 0.00 1.00 0.00 0.00 33.01 32.32 1s7x s GLN 8 CO -0.01 0.24 -0.21 0.08 -2.12 0.00 0.00 175.29 173.27 1s7x s VAL 9 N 0.06 1.97 -0.08 1.09 1.01 -1.26 -0.89 120.40 122.30 1s7x s VAL 9 Ca -0.04 -0.93 -0.30 0.00 0.00 0.00 0.00 61.98 60.71 1s7x s VAL 9 Cb -0.12 -1.75 0.11 0.00 0.00 0.00 0.00 36.38 34.63 1s7x s VAL 9 CO 0.02 0.53 0.94 -0.72 0.00 0.00 0.00 175.10 175.88 1s7x s TYR 10 N 0.82 -0.35 0.19 5.22 1.13 -0.87 -4.48 117.35 119.01 1s7x s TYR 10 Ca -0.07 0.38 -0.16 0.00 -1.41 0.00 0.00 57.07 55.80 1s7x s TYR 10 Cb -0.15 0.50 -0.08 0.00 -1.10 0.00 0.00 41.96 41.13 1s7x s TYR 10 CO -0.02 -0.45 0.63 -1.54 -2.51 0.00 0.00 175.55 171.66 1s7x s SER 11 N -1.92 6.91 0.21 -0.18 1.04 -1.26 -0.18 113.70 118.31 1s7x s SER 11 Ca 0.02 1.22 -0.11 0.00 0.48 0.00 0.00 55.95 57.57 1s7x s SER 11 Cb -0.01 -2.34 0.15 0.00 0.10 0.00 0.00 66.02 63.92 1s7x s SER 11 CO -0.04 0.06 1.87 -0.09 0.98 0.00 0.00 173.24 176.02 1s7x h ARG 12 N 3.43 0.92 -6.38 4.02 2.43 -1.21 -3.45 114.38 114.15 1s7x h ARG 12 Ca -0.48 -0.06 -0.61 0.00 -0.81 0.00 0.00 59.98 58.02 1s7x h ARG 12 Cb 1.19 -0.21 -0.13 0.00 -0.42 0.00 0.00 29.97 30.40 1s7x h ARG 12 CO 0.66 0.61 -0.72 -1.01 -1.51 0.00 0.00 179.97 178.00 1s7x s HIS 13 N -6.13 2.60 -0.17 2.20 3.76 -1.26 -5.04 115.29 111.24 1s7x s HIS 13 Ca -0.13 -0.24 -0.39 0.00 -0.15 0.00 0.00 55.06 54.15 1s7x s HIS 13 Cb 0.15 -1.23 -0.16 0.00 1.11 0.00 0.00 32.58 32.44 1s7x s HIS 13 CO 0.77 0.55 1.62 -2.30 -0.85 0.00 0.00 174.74 174.53 1s7x n PRO 14 N -0.20 1.14 -2.24 8.40 -0.02 -1.26 -4.87 135.00 135.95 1s7x n PRO 14 Ca -0.09 0.42 -0.42 0.00 -2.02 0.00 0.00 63.50 61.39 1s7x n PRO 14 Cb 0.57 -2.09 -0.03 0.00 -0.02 0.00 0.00 33.50 31.93 1s7x n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1s7x s PRO 15 N 2.61 4.38 -0.14 0.52 0.04 -1.26 -5.02 135.00 136.13 1s7x s PRO 15 Ca 0.94 2.01 -0.04 0.00 0.04 0.00 0.00 61.00 63.95 1s7x s PRO 15 Cb -1.04 -3.24 0.05 0.00 0.04 0.00 0.00 34.50 30.32 1s7x s PRO 15 CO 0.60 -0.31 0.09 -2.00 0.04 0.00 0.00 177.00 175.43 1s7x s GLU 16 N 0.48 0.03 -0.01 4.56 2.12 -1.26 -5.12 118.70 119.51 1s7x s GLU 16 Ca 0.59 0.07 -0.36 0.00 0.36 0.00 0.00 54.97 55.64 1s7x s GLU 16 Cb -0.35 -1.42 -0.14 0.00 0.26 0.00 0.00 34.13 32.47 1s7x s GLU 16 CO 0.34 -0.57 1.63 0.09 -0.54 0.00 0.00 175.26 176.20 1s7x n ASN 17 N 5.29 2.69 0.00 -1.70 3.02 -1.26 -1.76 115.26 121.54 1s7x n ASN 17 Ca -0.06 1.06 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 1s7x n ASN 17 Cb 0.49 -1.30 0.00 0.00 -0.61 0.00 0.00 39.78 38.37 1s7x n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1s7x n GLY 18 N 3.60 0.60 3.17 7.41 0.00 0.38 -4.98 105.19 115.38 1s7x n GLY 18 Ca 0.21 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.90 1s7x n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1s7x s LYS 19 N -0.80 3.06 0.13 1.61 2.20 -0.72 -4.98 119.74 120.24 1s7x s LYS 19 Ca 0.00 -0.81 -0.35 0.00 -0.36 0.00 0.00 55.97 54.45 1s7x s LYS 19 Cb 0.00 -2.56 -0.16 0.00 -1.51 0.00 0.00 37.83 33.60 1s7x s LYS 19 CO 0.00 -0.11 1.26 -2.30 -0.36 0.00 0.00 175.35 173.84 1s7x n PRO 20 N 4.35 1.19 -3.81 4.03 -0.02 -1.26 -4.28 135.00 135.20 1s7x n PRO 20 Ca -0.20 0.42 -0.15 0.00 -2.02 0.00 0.00 63.50 61.55 1s7x n PRO 20 Cb 0.51 -2.00 -0.05 0.00 -0.02 0.00 0.00 33.50 31.94 1s7x n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1s7x n ASN 21 N 2.28 -0.88 -4.07 2.55 2.85 0.78 -5.00 115.26 113.76 1s7x n ASN 21 Ca 0.17 -2.78 -0.28 0.00 -0.11 0.00 0.00 54.58 51.58 1s7x n ASN 21 Cb 0.22 1.81 -0.17 0.00 1.24 0.00 0.00 39.78 42.88 1s7x n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1s7x s ILE 22 N -2.98 1.50 -0.14 -1.44 1.01 -1.26 -1.89 121.20 116.00 1s7x s ILE 22 Ca 0.30 -0.66 -0.16 0.00 0.00 0.00 0.00 60.65 60.13 1s7x s ILE 22 Cb 0.00 -1.36 -0.04 0.00 0.01 0.00 0.00 42.46 41.08 1s7x s ILE 22 CO 0.21 0.44 0.39 -0.22 0.00 0.00 0.00 174.94 175.77 1s7x s LEU 23 N 0.82 4.26 0.00 2.97 2.96 -0.55 -0.57 118.68 128.57 1s7x s LEU 23 Ca -0.10 0.68 0.02 0.00 -0.22 0.00 0.00 54.13 54.50 1s7x s LEU 23 Cb -0.16 -2.55 -0.04 0.00 0.50 0.00 0.00 46.19 43.95 1s7x s LEU 23 CO 0.01 0.05 -0.00 0.20 -1.32 0.00 0.00 176.35 175.29 1s7x s ASN 24 N 0.53 5.08 -0.19 3.68 0.01 0.74 -1.84 114.94 122.97 1s7x s ASN 24 Ca 0.22 -0.02 0.00 0.00 -0.71 0.00 0.00 52.86 52.35 1s7x s ASN 24 Cb -0.14 -1.32 0.04 0.00 0.41 0.00 0.00 41.25 40.25 1s7x s ASN 24 CO 0.07 0.28 -0.07 0.00 -1.51 0.00 0.00 177.10 175.87 1s7x s TYR 26 N 1.52 3.19 -0.23 0.00 5.04 -0.07 -0.51 117.35 126.29 1s7x s TYR 26 Ca -0.01 -1.52 -0.04 0.00 -2.44 0.00 0.00 57.07 53.06 1s7x s TYR 26 Cb -0.16 -2.16 -0.01 0.00 0.35 0.00 0.00 41.96 39.99 1s7x s TYR 26 CO -0.08 -0.73 -0.04 0.08 -1.34 0.00 0.00 175.55 173.45 1s7x s VAL 27 N 1.35 3.37 0.31 3.14 1.01 -0.41 -1.24 120.40 127.93 1s7x s VAL 27 Ca -0.02 -0.54 0.04 0.00 0.00 0.00 0.00 61.98 61.47 1s7x s VAL 27 Cb -0.18 -2.55 -0.06 0.00 0.00 0.00 0.00 36.38 33.58 1s7x s VAL 27 CO -0.00 0.39 0.03 0.42 0.00 0.00 0.00 175.10 175.94 1s7x s THR 28 N 1.47 1.25 -0.81 3.92 -4.23 -0.53 -0.54 115.64 116.17 1s7x s THR 28 Ca 0.05 -2.02 -0.02 0.00 -1.18 0.00 0.00 61.69 58.53 1s7x s THR 28 Cb -0.15 -2.70 0.00 0.00 1.34 0.00 0.00 72.50 71.00 1s7x s THR 28 CO -0.03 -0.08 0.21 1.67 -0.54 0.00 0.00 174.62 175.85 1s7x n GLN 29 N -0.65 -1.93 -4.34 3.99 -0.06 -0.68 -1.02 117.38 112.70 1s7x n GLN 29 Ca -0.03 0.47 -0.26 0.00 -2.00 0.00 0.00 57.00 55.18 1s7x n GLN 29 Cb 0.66 -4.43 -0.10 0.00 -4.06 0.00 0.00 30.24 22.31 1s7x n GLN 29 CO 0.00 0.00 0.00 -0.59 -0.20 0.00 0.00 177.06 176.27 1s7x s PHE 30 N -2.74 2.52 -0.26 3.69 -0.71 -1.15 -4.11 117.98 115.22 1s7x s PHE 30 Ca 0.10 -0.27 -0.22 0.00 -1.04 0.00 0.00 56.93 55.51 1s7x s PHE 30 Cb -0.05 -1.22 0.07 0.00 -1.21 0.00 0.00 43.02 40.61 1s7x s PHE 30 CO 0.13 0.53 0.68 -1.58 -1.34 0.00 0.00 175.22 173.64 1s7x s HIS 31 N -1.79 -0.82 0.95 3.49 2.46 -0.92 -1.83 115.29 116.85 1s7x s HIS 31 Ca 0.24 1.89 -0.14 0.00 0.47 0.00 0.00 55.06 57.53 1s7x s HIS 31 Cb -0.08 0.34 0.16 0.00 -0.13 0.00 0.00 32.58 32.87 1s7x s HIS 31 CO 0.14 -0.40 1.16 -1.25 -2.47 0.00 0.00 174.74 171.92 1s7x s PRO 32 N 0.66 0.78 0.54 2.88 0.04 -1.26 -1.02 135.00 137.62 1s7x s PRO 32 Ca -0.02 0.14 0.35 0.00 0.04 0.00 0.00 61.00 61.51 1s7x s PRO 32 Cb -0.05 -1.81 1.66 0.00 0.04 0.00 0.00 34.50 34.34 1s7x s PRO 32 CO -0.04 -2.41 2.06 -1.00 0.04 0.00 0.00 177.00 175.65 1s7x h PRO 33 N -1.65 0.00 -6.61 0.56 0.13 -2.00 -3.43 132.00 119.00 1s7x h PRO 33 Ca -0.49 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.12 1s7x h PRO 33 Cb 1.31 0.00 0.04 0.00 0.13 0.00 0.00 31.00 32.48 1s7x h PRO 33 CO 0.55 0.00 0.79 -1.58 -0.23 0.00 0.00 178.00 177.53 1s7x s HIS 34 N -3.78 3.13 -0.06 1.56 2.46 -1.26 -4.98 115.29 112.37 1s7x s HIS 34 Ca -0.01 0.84 -0.30 0.00 0.47 0.00 0.00 55.06 56.07 1s7x s HIS 34 Cb 0.10 -3.80 0.07 0.00 -0.13 0.00 0.00 32.58 28.82 1s7x s HIS 34 CO 0.46 -2.84 0.67 -1.50 -2.47 0.00 0.00 174.74 169.06 1s7x s ILE 35 N 0.89 0.00 -0.09 0.89 2.07 -1.26 -4.69 121.20 119.00 1s7x s ILE 35 Ca 0.66 -0.02 0.04 0.00 -1.41 0.00 0.00 60.65 59.91 1s7x s ILE 35 Cb -0.41 -0.98 0.00 0.00 0.13 0.00 0.00 42.46 41.21 1s7x s ILE 35 CO 0.33 -0.01 -0.21 -1.61 -1.91 0.00 0.00 174.94 171.53 1s7x s GLU 36 N -1.09 2.71 -0.07 3.50 2.02 -0.63 -5.01 118.70 120.13 1s7x s GLU 36 Ca -0.10 -0.76 0.02 0.00 0.02 0.00 0.00 54.97 54.15 1s7x s GLU 36 Cb -0.01 -2.07 0.01 0.00 0.10 0.00 0.00 34.13 32.16 1s7x s GLU 36 CO 0.09 0.14 -0.14 0.42 0.02 0.00 0.00 175.26 175.79 1s7x s ILE 37 N 0.43 1.30 -0.01 -1.63 1.01 -1.26 -0.67 121.20 120.37 1s7x s ILE 37 Ca -0.18 -0.57 0.05 0.00 0.00 0.00 0.00 60.65 59.96 1s7x s ILE 37 Cb -0.17 -1.17 -0.01 0.00 0.01 0.00 0.00 42.46 41.11 1s7x s ILE 37 CO 0.07 0.39 -0.17 -1.10 0.00 0.00 0.00 174.94 174.14 1s7x s GLN 38 N 0.65 1.37 -0.09 2.79 -0.21 -0.14 -5.00 119.66 119.03 1s7x s GLN 38 Ca -0.14 -0.59 -0.04 0.00 0.02 0.00 0.00 55.36 54.60 1s7x s GLN 38 Cb -0.16 -1.31 -0.04 0.00 1.00 0.00 0.00 33.01 32.50 1s7x s GLN 38 CO 0.04 0.35 0.07 -1.64 -2.12 0.00 0.00 175.29 172.00 1s7x s MET 39 N -0.37 3.21 -0.01 2.91 -1.94 -1.26 0.36 119.30 122.19 1s7x s MET 39 Ca 0.06 -0.28 0.05 0.00 -1.71 0.00 0.00 55.69 53.81 1s7x s MET 39 Cb -0.07 -2.99 -0.01 0.00 2.01 0.00 0.00 34.83 33.77 1s7x s MET 39 CO -0.01 0.73 -0.17 -0.51 -0.01 0.00 0.00 175.02 175.06 1s7x s LEU 40 N -1.03 2.04 -0.22 -0.03 1.43 -0.55 -1.25 118.68 119.06 1s7x s LEU 40 Ca 0.15 -0.32 -0.01 0.00 -1.03 0.00 0.00 54.13 52.91 1s7x s LEU 40 Cb -0.12 -0.89 0.01 0.00 0.03 0.00 0.00 46.19 45.23 1s7x s LEU 40 CO 0.04 0.21 -0.10 -0.75 0.23 0.00 0.00 176.35 175.98 1s7x s LYS 41 N -0.44 3.03 -1.49 1.70 2.20 -0.08 -1.67 119.74 122.99 1s7x s LYS 41 Ca 0.07 -0.84 -0.10 0.00 -0.36 0.00 0.00 55.97 54.74 1s7x s LYS 41 Cb -0.07 -2.87 0.07 0.00 -1.51 0.00 0.00 37.83 33.45 1s7x s LYS 41 CO -0.01 -0.29 0.86 0.09 -0.36 0.00 0.00 175.35 175.65 1s7x n ASN 42 N 4.69 -3.50 0.00 1.43 3.02 0.11 -1.94 115.26 119.07 1s7x n ASN 42 Ca -0.18 -0.83 0.00 0.00 -0.03 0.00 0.00 54.58 53.54 1s7x n ASN 42 Cb 0.49 -3.76 0.00 0.00 -0.61 0.00 0.00 39.78 35.90 1s7x n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1s7x n GLY 43 N -1.67 0.81 3.34 7.41 0.00 -1.26 -5.01 105.19 108.80 1s7x n GLY 43 Ca -0.06 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.64 1s7x n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1s7x s LYS 44 N -0.04 2.58 0.19 1.61 2.20 -0.82 -5.03 119.74 120.43 1s7x s LYS 44 Ca 0.00 -0.83 -0.33 0.00 -0.36 0.00 0.00 55.97 54.45 1s7x s LYS 44 Cb 0.00 -2.26 -0.14 0.00 -1.51 0.00 0.00 37.83 33.93 1s7x s LYS 44 CO 0.00 0.45 1.54 1.17 -0.36 0.00 0.00 175.35 178.15 1s7x n LYS 45 N 2.79 2.17 -3.23 4.03 4.81 -1.26 -0.90 118.16 126.57 1s7x n LYS 45 Ca -0.17 0.78 -0.40 0.00 -0.87 0.00 0.00 58.31 57.65 1s7x n LYS 45 Cb 0.52 -2.52 -0.07 0.00 0.02 0.00 0.00 35.03 32.97 1s7x n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1s7x s ILE 46 N 0.62 5.07 0.11 3.15 1.01 -0.38 -4.83 121.20 125.95 1s7x s ILE 46 Ca 0.75 0.90 -0.11 0.00 0.00 0.00 0.00 60.65 62.20 1s7x s ILE 46 Cb -0.66 -3.83 -0.17 0.00 0.01 0.00 0.00 42.46 37.81 1s7x s ILE 46 CO 0.41 0.09 1.30 1.55 0.00 0.00 0.00 174.94 178.29 1s7x h PRO 47 N 7.95 0.69 -4.29 2.79 0.13 -1.93 -3.39 132.00 133.95 1s7x h PRO 47 Ca -0.29 -0.61 -0.75 0.00 -0.87 0.00 0.00 66.00 63.47 1s7x h PRO 47 Cb 1.14 0.14 -0.23 0.00 0.13 0.00 0.00 31.00 32.19 1s7x h PRO 47 CO 0.72 1.22 0.31 0.15 -0.23 0.00 0.00 178.00 180.17 1s7x s LYS 48 N -3.60 3.52 -0.26 0.86 1.02 -1.26 -4.96 119.74 115.06 1s7x s LYS 48 Ca -0.09 -2.11 0.02 0.00 0.02 0.00 0.00 55.97 53.81 1s7x s LYS 48 Cb 0.09 -4.56 0.07 0.00 -0.52 0.00 0.00 37.83 32.91 1s7x s LYS 48 CO 0.90 -1.46 -0.04 0.08 -0.92 0.00 0.00 175.35 173.90 1s7x s VAL 49 N 1.23 1.73 0.28 3.17 1.01 -1.26 -4.57 120.40 121.99 1s7x s VAL 49 Ca 0.21 -1.48 -0.29 0.00 0.00 0.00 0.00 61.98 60.41 1s7x s VAL 49 Cb -0.11 -2.02 -0.10 0.00 0.00 0.00 0.00 36.38 34.16 1s7x s VAL 49 CO -0.07 -0.20 1.16 -1.61 0.00 0.00 0.00 175.10 174.38 1s7x s GLU 50 N 1.28 4.55 -0.08 2.72 0.41 0.18 -4.88 118.70 122.87 1s7x s GLU 50 Ca -0.03 1.91 0.03 0.00 -0.41 0.00 0.00 54.97 56.47 1s7x s GLU 50 Cb -0.19 -3.17 0.01 0.00 -1.78 0.00 0.00 34.13 29.00 1s7x s GLU 50 CO -0.08 0.08 -0.17 1.41 -0.49 0.00 0.00 175.26 176.02 1s7x s MET 51 N -1.34 2.23 0.89 1.61 1.75 -1.26 -1.19 119.30 121.99 1s7x s MET 51 Ca 0.47 -0.59 -0.12 0.00 -1.25 0.00 0.00 55.69 54.20 1s7x s MET 51 Cb -0.34 -1.78 0.13 0.00 2.84 0.00 0.00 34.83 35.68 1s7x s MET 51 CO 0.43 0.06 1.13 -1.54 -0.65 0.00 0.00 175.02 174.45 1s7x s SER 52 N 0.61 3.65 0.57 1.11 1.04 -0.37 -5.03 113.70 115.28 1s7x s SER 52 Ca -0.15 1.01 -0.11 0.00 0.48 0.00 0.00 55.95 57.19 1s7x s SER 52 Cb -0.16 -1.61 -0.05 0.00 0.10 0.00 0.00 66.02 64.30 1s7x s SER 52 CO 0.05 -2.47 0.97 -1.81 0.98 0.00 0.00 173.24 170.96 1s7x s ASP 53 N -4.01 6.30 0.13 7.02 1.01 -1.26 -4.77 116.67 121.08 1s7x s ASP 53 Ca 0.63 1.34 -0.31 0.00 0.71 0.00 0.00 52.55 54.92 1s7x s ASP 53 Cb -0.15 -2.43 -0.09 0.00 1.01 0.00 0.00 42.92 41.26 1s7x s ASP 53 CO 0.53 -0.76 1.59 0.00 0.21 0.00 0.00 175.17 176.74 1s7x s MET 54 N -4.91 4.21 0.27 8.23 0.23 -1.26 -4.85 119.30 121.21 1s7x s MET 54 Ca 0.54 2.34 0.05 0.00 -1.03 0.00 0.00 55.69 57.59 1s7x s MET 54 Cb -0.11 -3.30 -0.06 0.00 -1.53 0.00 0.00 34.83 29.83 1s7x s MET 54 CO 0.49 -0.64 -0.03 -1.12 -2.03 0.00 0.00 175.02 171.69 1s7x s SER 55 N 1.55 2.40 0.06 -1.18 0.01 -1.15 -5.03 113.70 110.36 1s7x s SER 55 Ca 0.71 -1.22 0.03 0.00 1.31 0.00 0.00 55.95 56.78 1s7x s SER 55 Cb -0.42 -0.10 -0.03 0.00 0.21 0.00 0.00 66.02 65.68 1s7x s SER 55 CO 0.31 -0.43 -0.09 0.72 0.41 0.00 0.00 173.24 174.16 1s7x s PHE 56 N -3.18 0.84 0.64 2.43 -0.12 -1.26 -1.26 117.98 116.07 1s7x s PHE 56 Ca 0.30 -0.55 -0.00 0.00 -0.05 0.00 0.00 56.93 56.63 1s7x s PHE 56 Cb 0.05 -0.49 0.08 0.00 -0.63 0.00 0.00 43.02 42.03 1s7x s PHE 56 CO 0.11 -0.05 0.90 -1.12 -0.05 0.00 0.00 175.22 175.00 1s7x s SER 57 N -1.84 4.82 0.00 1.98 0.01 -0.07 -4.94 113.70 113.66 1s7x s SER 57 Ca -0.05 -0.12 0.19 0.00 1.31 0.00 0.00 55.95 57.27 1s7x s SER 57 Cb -0.08 -0.51 0.90 0.00 0.21 0.00 0.00 66.02 66.54 1s7x s SER 57 CO 0.00 -1.51 1.57 2.29 0.41 0.00 0.00 173.24 176.01 1s7x n LYS 58 N -2.62 0.20 -0.12 12.44 2.85 -1.26 -0.64 118.16 129.01 1s7x n LYS 58 Ca 0.11 0.13 0.10 0.00 -1.05 0.00 0.00 58.31 57.60 1s7x n LYS 58 Cb 0.60 -1.50 0.31 0.00 -0.65 0.00 0.00 35.03 33.79 1s7x n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 1s7x n ASP 59 N -1.34 2.08 0.00 -5.58 5.68 -1.26 -4.94 116.55 111.19 1s7x n ASP 59 Ca 0.08 -1.82 0.00 0.00 -0.50 0.00 0.00 54.79 52.55 1s7x n ASP 59 Cb 0.17 -0.16 0.00 0.00 -1.14 0.00 0.00 41.12 39.98 1s7x n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1s7x n TRP 60 N 0.60 0.00 -2.90 2.11 7.02 0.19 -5.04 117.44 119.41 1s7x n TRP 60 Ca 0.16 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.30 1s7x n TRP 60 Cb 0.38 0.00 -0.07 0.00 -2.42 0.00 0.00 31.31 29.20 1s7x n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1s7x s SER 61 N -2.57 6.99 0.28 -0.99 1.04 -1.26 -4.66 113.70 112.53 1s7x s SER 61 Ca 0.00 1.61 -0.09 0.00 0.48 0.00 0.00 55.95 57.95 1s7x s SER 61 Cb 0.00 -2.50 -0.07 0.00 0.10 0.00 0.00 66.02 63.55 1s7x s SER 61 CO 0.00 -0.24 0.61 -0.36 0.98 0.00 0.00 173.24 174.23 1s7x s PHE 62 N -1.98 3.43 0.07 5.02 0.08 -0.76 -0.89 117.98 122.95 1s7x s PHE 62 Ca 0.57 0.89 -0.00 0.00 0.12 0.00 0.00 56.93 58.51 1s7x s PHE 62 Cb -0.12 -2.29 -0.04 0.00 -0.57 0.00 0.00 43.02 40.00 1s7x s PHE 62 CO 0.17 0.17 -0.04 1.52 -0.10 0.00 0.00 175.22 176.94 1s7x s TYR 63 N -1.98 0.63 -0.23 0.36 1.13 -0.39 -1.68 117.35 115.19 1s7x s TYR 63 Ca 0.48 -1.03 -0.25 0.00 -1.41 0.00 0.00 57.07 54.86 1s7x s TYR 63 Cb -0.11 -0.43 0.07 0.00 -1.10 0.00 0.00 41.96 40.39 1s7x s TYR 63 CO 0.24 -0.32 0.69 -1.50 -2.51 0.00 0.00 175.55 172.15 1s7x s ILE 64 N -3.84 0.00 -0.16 -3.49 2.07 0.30 -2.91 121.20 113.17 1s7x s ILE 64 Ca 0.09 -0.00 -0.01 0.00 -1.41 0.00 0.00 60.65 59.31 1s7x s ILE 64 Cb 0.07 -0.97 -0.01 0.00 0.13 0.00 0.00 42.46 41.68 1s7x s ILE 64 CO -0.08 -0.00 -0.11 -0.22 -1.91 0.00 0.00 174.94 172.62 1s7x s LEU 65 N 0.17 2.75 -0.01 8.50 2.96 -1.26 -1.29 118.68 130.49 1s7x s LEU 65 Ca -0.01 -0.35 0.04 0.00 -0.22 0.00 0.00 54.13 53.58 1s7x s LEU 65 Cb -0.04 -1.64 -0.03 0.00 0.50 0.00 0.00 46.19 44.98 1s7x s LEU 65 CO 0.02 0.11 -0.12 0.00 -1.32 0.00 0.00 176.35 175.04 1s7x s ALA 66 N 0.67 2.78 0.12 5.97 0.00 0.33 -1.24 121.76 130.39 1s7x s ALA 66 Ca -0.06 -1.03 -0.16 0.00 0.00 0.00 0.00 51.96 50.71 1s7x s ALA 66 Cb -0.15 -0.98 0.03 0.00 0.00 0.00 0.00 23.12 22.02 1s7x s ALA 66 CO 0.02 0.58 0.38 -3.38 0.00 0.00 0.00 175.76 173.37 1s7x s HIS 67 N -0.86 -0.18 0.07 0.00 -3.43 -0.33 0.20 115.29 110.76 1s7x s HIS 67 Ca 0.14 -0.13 -0.16 0.00 -0.80 0.00 0.00 55.06 54.10 1s7x s HIS 67 Cb -0.11 0.23 0.03 0.00 -1.43 0.00 0.00 32.58 31.31 1s7x s HIS 67 CO 0.04 -0.68 0.38 -0.08 -2.00 0.00 0.00 174.74 172.39 1s7x s THR 68 N -3.75 0.07 0.52 -5.38 -1.32 -0.77 -0.65 115.64 104.37 1s7x s THR 68 Ca 0.03 -0.58 -0.19 0.00 -1.21 0.00 0.00 61.69 59.73 1s7x s THR 68 Cb 0.02 -1.05 -0.07 0.00 -1.51 0.00 0.00 72.50 69.89 1s7x s THR 68 CO -0.12 -0.32 1.07 -1.61 -2.21 0.00 0.00 174.62 171.44 1s7x s GLU 69 N -3.04 3.58 -0.06 7.08 2.02 -1.26 -1.49 118.70 125.53 1s7x s GLU 69 Ca -0.02 1.43 -0.30 0.00 0.02 0.00 0.00 54.97 56.10 1s7x s GLU 69 Cb 0.00 -2.05 0.09 0.00 0.10 0.00 0.00 34.13 32.27 1s7x s GLU 69 CO -0.06 -0.63 0.79 -0.59 0.02 0.00 0.00 175.26 174.78 1s7x s PHE 70 N -1.97 -0.54 -0.31 1.61 -0.71 -0.79 -4.80 117.98 110.47 1s7x s PHE 70 Ca 0.69 0.84 0.03 0.00 -1.04 0.00 0.00 56.93 57.45 1s7x s PHE 70 Cb -0.19 0.44 0.09 0.00 -1.21 0.00 0.00 43.02 42.15 1s7x s PHE 70 CO 0.24 -0.54 0.02 0.99 -1.34 0.00 0.00 175.22 174.59 1s7x s THR 71 N -1.51 1.98 0.51 -4.49 2.01 -1.26 -0.16 115.64 112.72 1s7x s THR 71 Ca -0.06 -1.96 -0.23 0.00 0.31 0.00 0.00 61.69 59.75 1s7x s THR 71 Cb -0.00 -2.37 -0.07 0.00 0.01 0.00 0.00 72.50 70.06 1s7x s THR 71 CO 0.04 -0.45 1.26 -2.65 -0.69 0.00 0.00 174.62 172.13 1s7x n PRO 72 N 4.41 1.66 -3.83 4.92 -0.02 -1.26 -4.76 135.00 136.12 1s7x n PRO 72 Ca -0.02 0.60 -0.19 0.00 -2.02 0.00 0.00 63.50 61.88 1s7x n PRO 72 Cb 0.42 -2.43 -0.06 0.00 -0.02 0.00 0.00 33.50 31.41 1s7x n PRO 72 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 1s7x n THR 73 N -0.82 0.00 0.19 3.45 -2.24 -1.26 -0.47 114.28 113.13 1s7x n THR 73 Ca 0.09 -1.83 0.04 0.00 -2.27 0.00 0.00 64.05 60.08 1s7x n THR 73 Cb 0.43 0.68 0.37 0.00 -2.10 0.00 0.00 70.33 69.71 1s7x n THR 73 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 1s7x h GLU 74 N 0.00 0.00 0.00 -0.78 3.07 -1.98 -3.37 114.58 111.52 1s7x h GLU 74 Ca -0.24 0.00 -0.04 0.00 -0.50 0.00 0.00 59.36 58.58 1s7x h GLU 74 Cb 0.93 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.83 1s7x h GLU 74 CO 0.37 0.38 -1.15 2.41 -1.40 0.00 0.00 179.01 179.62 1s7x n THR 75 N -3.91 0.15 -1.73 1.13 -1.04 -1.26 -4.99 114.28 102.64 1s7x n THR 75 Ca -0.01 -0.09 -0.42 0.00 -2.04 0.00 0.00 64.05 61.48 1s7x n THR 75 Cb 0.43 -0.93 -0.03 0.00 -1.82 0.00 0.00 70.33 67.98 1s7x n THR 75 CO 0.00 0.00 0.00 -1.81 -0.64 0.00 0.00 175.07 172.62 1s7x s ASP 76 N -3.30 6.41 -0.06 8.00 1.01 -1.26 -4.98 116.67 122.49 1s7x s ASP 76 Ca -0.01 2.80 -0.13 0.00 0.71 0.00 0.00 52.55 55.91 1s7x s ASP 76 Cb 0.01 -2.58 -0.05 0.00 1.01 0.00 0.00 42.92 41.31 1s7x s ASP 76 CO 0.09 -0.99 0.34 0.42 0.21 0.00 0.00 175.17 175.24 1s7x s THR 77 N 2.12 5.18 0.11 -1.27 -4.23 -1.26 -4.79 115.64 111.49 1s7x s THR 77 Ca 0.78 0.66 0.10 0.00 -1.18 0.00 0.00 61.69 62.06 1s7x s THR 77 Cb -0.47 -3.64 -0.04 0.00 1.34 0.00 0.00 72.50 69.69 1s7x s THR 77 CO 0.35 0.55 -0.26 -0.31 -0.54 0.00 0.00 174.62 174.40 1s7x s TYR 78 N -0.75 2.33 0.24 3.99 1.51 -1.26 -0.71 117.35 122.70 1s7x s TYR 78 Ca 0.21 -0.38 -0.12 0.00 -1.01 0.00 0.00 57.07 55.77 1s7x s TYR 78 Cb -0.15 -1.30 -0.01 0.00 -0.11 0.00 0.00 41.96 40.40 1s7x s TYR 78 CO 0.10 0.29 0.45 0.00 -1.11 0.00 0.00 175.55 175.27 1s7x s ALA 79 N -1.00 -0.15 -0.05 3.71 0.00 -0.67 -0.91 121.76 122.70 1s7x s ALA 79 Ca 0.14 -0.93 0.02 0.00 0.00 0.00 0.00 51.96 51.19 1s7x s ALA 79 Cb -0.10 1.09 0.01 0.00 0.00 0.00 0.00 23.12 24.12 1s7x s ALA 79 CO 0.05 -0.83 -0.11 0.00 0.00 0.00 0.00 175.76 174.87 1s7x s ARG 81 N 0.52 3.02 -0.13 0.00 3.52 0.16 -1.05 118.95 124.99 1s7x s ARG 81 Ca -0.11 -0.82 0.02 0.00 -0.13 0.00 0.00 55.73 54.69 1s7x s ARG 81 Cb -0.14 -2.68 0.00 0.00 -1.56 0.00 0.00 34.95 30.57 1s7x s ARG 81 CO 0.02 -0.23 -0.20 0.08 -0.81 0.00 0.00 175.30 174.16 1s7x s VAL 82 N 1.32 2.32 -0.16 7.11 1.01 0.00 -0.97 120.40 131.04 1s7x s VAL 82 Ca 0.04 -0.91 -0.00 0.00 0.00 0.00 0.00 61.98 61.11 1s7x s VAL 82 Cb -0.14 -1.93 -0.00 0.00 0.00 0.00 0.00 36.38 34.31 1s7x s VAL 82 CO -0.10 0.54 -0.13 -0.75 0.00 0.00 0.00 175.10 174.65 1s7x s LYS 83 N 0.56 3.27 0.01 2.72 2.47 0.16 -0.86 119.74 128.06 1s7x s LYS 83 Ca -0.12 -0.72 -0.07 0.00 -1.56 0.00 0.00 55.97 53.50 1s7x s LYS 83 Cb -0.17 -2.68 -0.00 0.00 -1.46 0.00 0.00 37.83 33.53 1s7x s LYS 83 CO 0.04 0.02 0.13 -1.58 0.16 0.00 0.00 175.35 174.13 1s7x s HIS 84 N 0.81 0.07 0.50 4.03 5.65 -1.26 -1.60 115.29 123.50 1s7x s HIS 84 Ca -0.05 -0.22 0.39 0.00 0.25 0.00 0.00 55.06 55.43 1s7x s HIS 84 Cb -0.15 -0.06 2.02 0.00 -1.18 0.00 0.00 32.58 33.21 1s7x s HIS 84 CO 0.00 -0.31 2.24 -0.44 -0.65 0.00 0.00 174.74 175.58 1s7x h ASP 85 N 4.09 0.00 0.41 9.88 3.32 -1.94 -1.82 116.42 130.35 1s7x h ASP 85 Ca -0.31 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.74 1s7x h ASP 85 Cb 1.19 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.74 1s7x h ASP 85 CO 0.43 0.02 0.00 -1.54 -1.72 0.00 0.00 179.24 176.43 1s7x n SER 86 N -3.22 0.00 -4.01 6.45 3.41 -1.26 -4.68 113.62 110.30 1s7x n SER 86 Ca -0.02 0.32 -0.25 0.00 -0.26 0.00 0.00 58.87 58.66 1s7x n SER 86 Cb 0.15 -0.41 -0.17 0.00 -0.26 0.00 0.00 64.21 63.52 1s7x n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1s7x s MET 87 N -2.82 1.71 0.33 4.33 -1.94 -0.69 -4.90 119.30 115.32 1s7x s MET 87 Ca 0.10 -0.40 0.05 0.00 -1.71 0.00 0.00 55.69 53.72 1s7x s MET 87 Cb 0.10 -1.45 0.67 0.00 2.01 0.00 0.00 34.83 36.16 1s7x s MET 87 CO 0.25 -0.01 1.89 0.00 -0.01 0.00 0.00 175.02 177.14 1s7x h ALA 88 N 7.12 1.66 -3.52 3.03 0.00 -1.83 -3.43 119.26 122.28 1s7x h ALA 88 Ca -0.31 -0.00 -0.44 0.00 0.00 0.00 0.00 54.91 54.16 1s7x h ALA 88 Cb 1.18 -0.19 -0.22 0.00 0.00 0.00 0.00 17.79 18.56 1s7x h ALA 88 CO 0.47 0.15 -0.79 -1.21 0.00 0.00 0.00 179.25 177.87 1s7x s GLU 89 N -5.80 0.89 0.51 0.00 0.41 -1.26 -5.10 118.70 108.35 1s7x s GLU 89 Ca -0.11 -0.95 -0.22 0.00 -0.41 0.00 0.00 54.97 53.28 1s7x s GLU 89 Cb 0.21 -0.93 -0.07 0.00 -1.78 0.00 0.00 34.13 31.55 1s7x s GLU 89 CO 0.79 0.21 1.09 -2.30 -0.49 0.00 0.00 175.26 174.56 1s7x n PRO 90 N 1.37 1.34 -4.40 0.39 -0.02 -1.26 -4.87 135.00 127.54 1s7x n PRO 90 Ca -0.20 0.49 -0.34 0.00 -2.02 0.00 0.00 63.50 61.43 1s7x n PRO 90 Cb 0.54 -2.23 -0.12 0.00 -0.02 0.00 0.00 33.50 31.67 1s7x n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1s7x s LYS 91 N -2.45 3.62 -0.17 -0.52 2.20 -0.04 -4.91 119.74 117.47 1s7x s LYS 91 Ca 0.69 -0.54 -0.05 0.00 -0.36 0.00 0.00 55.97 55.70 1s7x s LYS 91 Cb -0.47 -2.90 -0.03 0.00 -1.51 0.00 0.00 37.83 32.92 1s7x s LYS 91 CO 0.52 0.20 -0.00 0.99 -0.36 0.00 0.00 175.35 176.71 1s7x s THR 92 N 0.45 4.14 -0.06 3.43 2.01 -1.26 -0.82 115.64 123.54 1s7x s THR 92 Ca -0.04 -0.26 0.04 0.00 0.31 0.00 0.00 61.69 61.73 1s7x s THR 92 Cb -0.14 -2.84 0.00 0.00 0.01 0.00 0.00 72.50 69.52 1s7x s THR 92 CO 0.03 0.47 -0.17 0.54 -0.69 0.00 0.00 174.62 174.80 1s7x s VAL 93 N 0.52 1.46 0.11 3.82 0.11 -0.22 -4.96 120.40 121.23 1s7x s VAL 93 Ca -0.01 -0.71 -0.19 0.00 -2.93 0.00 0.00 61.98 58.15 1s7x s VAL 93 Cb -0.14 -1.27 -0.07 0.00 -1.53 0.00 0.00 36.38 33.37 1s7x s VAL 93 CO 0.02 0.42 0.60 -0.31 -3.33 0.00 0.00 175.10 172.50 1s7x s TYR 94 N 0.23 3.76 0.13 1.54 2.02 -1.26 -0.75 117.35 123.02 1s7x s TYR 94 Ca -0.08 1.27 -0.31 0.00 -0.37 0.00 0.00 57.07 57.57 1s7x s TYR 94 Cb -0.13 -2.50 -0.10 0.00 -0.40 0.00 0.00 41.96 38.83 1s7x s TYR 94 CO 0.04 0.53 1.61 -0.46 -1.57 0.00 0.00 175.55 175.69 1s7x s TRP 95 N -1.23 2.83 -0.24 2.71 -0.00 -0.08 -4.86 118.94 118.07 1s7x s TRP 95 Ca 0.33 0.50 0.00 0.00 -0.00 0.00 0.00 56.10 56.93 1s7x s TRP 95 Cb -0.19 -3.95 0.03 0.00 -0.00 0.00 0.00 33.47 29.36 1s7x s TRP 95 CO 0.20 -3.63 -0.10 0.34 -0.00 0.00 0.00 176.95 173.75 1s7x s ASP 96 N 1.59 4.11 0.36 5.86 -1.08 -1.26 -4.78 116.67 121.47 1s7x s ASP 96 Ca 0.72 -0.96 0.27 0.00 -0.52 0.00 0.00 52.55 52.05 1s7x s ASP 96 Cb -0.43 -1.60 1.23 0.00 -1.46 0.00 0.00 42.92 40.66 1s7x s ASP 96 CO 0.32 -0.12 1.80 0.08 0.52 0.00 0.00 175.17 177.77 1s7x h ARG 97 N 7.94 0.00 -0.67 4.34 0.11 -1.94 -2.22 114.38 121.93 1s7x h ARG 97 Ca -0.32 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.76 1s7x h ARG 97 Cb 1.10 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.18 1s7x h ARG 97 CO 0.56 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.38 1s7x n ASP 98 N -2.46 3.88 0.00 0.08 8.00 -1.26 -4.82 116.55 119.97 1s7x n ASP 98 Ca 0.00 -2.13 0.00 0.00 0.71 0.00 0.00 54.79 53.37 1s7x n ASP 98 Cb 0.18 -0.49 0.00 0.00 -0.02 0.00 0.00 41.12 40.79 1s7x n ASP 98 CO 0.00 0.00 0.00 1.15 -0.39 0.00 0.00 177.20 177.96