#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s7u s GLN 2 N 0.00 4.41 -0.14 0.38 -0.21 -1.26 -4.72 119.66 118.13 1s7u s GLN 2 Ca 0.00 0.96 0.01 0.00 0.02 0.00 0.00 55.36 56.35 1s7u s GLN 2 Cb 0.00 -3.27 -0.00 0.00 1.00 0.00 0.00 33.01 30.73 1s7u s GLN 2 CO 0.00 0.54 -0.18 0.15 -2.12 0.00 0.00 175.29 173.68 1s7u s LYS 3 N -0.90 3.18 0.14 2.91 1.02 -0.41 -4.91 119.74 120.77 1s7u s LYS 3 Ca 0.33 -0.78 -0.30 0.00 0.02 0.00 0.00 55.97 55.24 1s7u s LYS 3 Cb -0.21 -2.53 -0.07 0.00 -0.52 0.00 0.00 37.83 34.50 1s7u s LYS 3 CO 0.22 0.08 0.96 0.95 -0.92 0.00 0.00 175.35 176.64 1s7u s THR 4 N 0.64 4.39 0.29 2.17 -4.23 -1.26 -1.96 115.64 115.68 1s7u s THR 4 Ca -0.09 2.06 -0.30 0.00 -1.18 0.00 0.00 61.69 62.19 1s7u s THR 4 Cb -0.16 -4.32 -0.10 0.00 1.34 0.00 0.00 72.50 69.26 1s7u s THR 4 CO 0.02 0.36 1.45 -2.16 -0.54 0.00 0.00 174.62 173.75 1s7u s PRO 5 N -0.27 4.23 -0.09 3.99 0.04 -1.26 -4.54 135.00 137.09 1s7u s PRO 5 Ca 0.46 2.38 -0.10 0.00 0.04 0.00 0.00 61.00 63.77 1s7u s PRO 5 Cb -0.24 -3.07 -0.05 0.00 0.04 0.00 0.00 34.50 31.18 1s7u s PRO 5 CO 0.30 -0.44 0.23 -0.65 0.04 0.00 0.00 177.00 176.48 1s7u s GLN 6 N -0.83 3.69 -0.05 4.56 -1.52 -0.30 -4.94 119.66 120.26 1s7u s GLN 6 Ca 0.58 0.04 0.03 0.00 -1.95 0.00 0.00 55.36 54.05 1s7u s GLN 6 Cb -0.43 -3.23 0.01 0.00 -0.22 0.00 0.00 33.01 29.14 1s7u s GLN 6 CO 0.48 0.68 -0.12 0.42 -0.25 0.00 0.00 175.29 176.50 1s7u s ILE 7 N -0.84 1.10 -0.00 1.08 1.01 -1.26 -1.26 121.20 121.03 1s7u s ILE 7 Ca 0.17 -0.48 0.06 0.00 0.00 0.00 0.00 60.65 60.40 1s7u s ILE 7 Cb -0.13 -1.00 -0.02 0.00 0.01 0.00 0.00 42.46 41.32 1s7u s ILE 7 CO 0.06 0.34 -0.19 -1.10 0.00 0.00 0.00 174.94 174.06 1s7u s GLN 8 N 0.51 1.45 -0.09 2.79 -0.21 -0.81 -5.00 119.66 118.30 1s7u s GLN 8 Ca -0.11 -0.72 0.02 0.00 0.02 0.00 0.00 55.36 54.57 1s7u s GLN 8 Cb -0.14 -1.43 0.02 0.00 1.00 0.00 0.00 33.01 32.45 1s7u s GLN 8 CO 0.03 0.39 -0.12 0.08 -2.12 0.00 0.00 175.29 173.54 1s7u s VAL 9 N -0.52 1.24 -0.01 1.09 1.01 -1.26 -1.04 120.40 120.91 1s7u s VAL 9 Ca 0.07 -0.50 -0.29 0.00 0.00 0.00 0.00 61.98 61.26 1s7u s VAL 9 Cb -0.07 -1.15 0.10 0.00 0.00 0.00 0.00 36.38 35.26 1s7u s VAL 9 CO -0.00 0.39 0.92 -0.72 0.00 0.00 0.00 175.10 175.68 1s7u s TYR 10 N 0.93 -0.31 0.19 5.22 1.13 -0.96 -4.48 117.35 119.07 1s7u s TYR 10 Ca -0.09 0.17 -0.02 0.00 -1.41 0.00 0.00 57.07 55.72 1s7u s TYR 10 Cb -0.15 0.55 -0.05 0.00 -1.10 0.00 0.00 41.96 41.21 1s7u s TYR 10 CO 0.00 -0.54 0.39 -1.54 -2.51 0.00 0.00 175.55 171.35 1s7u s SER 11 N -2.50 6.41 0.11 -0.18 1.04 -1.26 -0.38 113.70 116.93 1s7u s SER 11 Ca 0.06 0.45 -0.17 0.00 0.48 0.00 0.00 55.95 56.76 1s7u s SER 11 Cb -0.01 -2.03 -0.05 0.00 0.10 0.00 0.00 66.02 64.03 1s7u s SER 11 CO -0.08 -0.02 1.61 -0.09 0.98 0.00 0.00 173.24 175.65 1s7u h ARG 12 N 2.21 0.50 -6.18 4.02 2.43 -1.43 -3.45 114.38 112.47 1s7u h ARG 12 Ca -0.47 -0.11 -0.54 0.00 -0.81 0.00 0.00 59.98 58.04 1s7u h ARG 12 Cb 1.18 -0.07 -0.08 0.00 -0.42 0.00 0.00 29.97 30.59 1s7u h ARG 12 CO 0.69 0.56 -0.60 -1.01 -1.51 0.00 0.00 179.97 178.10 1s7u s HIS 13 N -5.33 2.79 -0.04 2.20 3.76 -1.26 -5.05 115.29 112.35 1s7u s HIS 13 Ca -0.13 -0.23 -0.36 0.00 -0.15 0.00 0.00 55.06 54.19 1s7u s HIS 13 Cb 0.09 -1.33 -0.14 0.00 1.11 0.00 0.00 32.58 32.31 1s7u s HIS 13 CO 0.74 0.54 1.71 -2.30 -0.85 0.00 0.00 174.74 174.59 1s7u n PRO 14 N -1.01 1.85 -2.21 8.40 -0.02 -1.26 -4.89 135.00 135.87 1s7u n PRO 14 Ca -0.06 0.68 -0.42 0.00 -2.02 0.00 0.00 63.50 61.68 1s7u n PRO 14 Cb 0.59 -2.45 -0.03 0.00 -0.02 0.00 0.00 33.50 31.59 1s7u n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1s7u s PRO 15 N 2.75 4.35 -0.05 0.52 0.04 -1.26 -5.02 135.00 136.32 1s7u s PRO 15 Ca 0.89 2.04 0.01 0.00 0.04 0.00 0.00 61.00 63.98 1s7u s PRO 15 Cb -0.79 -3.25 0.02 0.00 0.04 0.00 0.00 34.50 30.52 1s7u s PRO 15 CO 0.50 -0.38 -0.04 -1.21 0.04 0.00 0.00 177.00 175.91 1s7u s GLU 16 N 0.85 0.87 0.30 4.56 2.02 -1.26 -5.13 118.70 120.91 1s7u s GLU 16 Ca 0.62 -0.10 -0.30 0.00 0.02 0.00 0.00 54.97 55.22 1s7u s GLU 16 Cb -0.36 -0.92 -0.11 0.00 0.10 0.00 0.00 34.13 32.84 1s7u s GLU 16 CO 0.32 -0.12 1.60 -0.80 0.02 0.00 0.00 175.26 176.28 1s7u s ASN 17 N 1.09 6.36 0.00 -0.19 0.01 -1.26 -2.11 114.94 118.84 1s7u s ASN 17 Ca -0.08 2.96 0.00 0.00 -0.71 0.00 0.00 52.86 55.03 1s7u s ASN 17 Cb -0.14 -2.64 0.00 0.00 0.41 0.00 0.00 41.25 38.88 1s7u s ASN 17 CO -0.01 -0.92 0.00 0.61 -1.51 0.00 0.00 177.10 175.27 1s7u n GLY 18 N 2.12 1.14 3.37 0.66 0.00 -0.47 -5.00 105.19 107.01 1s7u n GLY 18 Ca 0.08 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.73 1s7u n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s7u s LYS 19 N -0.42 3.34 0.41 1.61 -0.14 -0.89 -4.99 119.74 118.66 1s7u s LYS 19 Ca 0.00 -0.68 -0.23 0.00 -1.36 0.00 0.00 55.97 53.70 1s7u s LYS 19 Cb 0.00 -3.29 -0.13 0.00 -1.68 0.00 0.00 37.83 32.74 1s7u s LYS 19 CO 0.00 -0.31 0.54 -2.30 -0.76 0.00 0.00 175.35 172.52 1s7u n PRO 20 N 4.87 0.56 -2.65 -1.68 -0.02 -1.26 -4.23 135.00 130.59 1s7u n PRO 20 Ca -0.16 0.21 -0.03 0.00 -2.02 0.00 0.00 63.50 61.49 1s7u n PRO 20 Cb 0.50 -1.49 0.01 0.00 -0.02 0.00 0.00 33.50 32.50 1s7u n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1s7u n ASN 21 N 1.32 -1.13 -3.96 2.55 2.85 0.04 -4.98 115.26 111.95 1s7u n ASN 21 Ca 0.12 -1.71 -0.24 0.00 -0.11 0.00 0.00 54.58 52.64 1s7u n ASN 21 Cb 0.39 1.86 -0.17 0.00 1.24 0.00 0.00 39.78 43.11 1s7u n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1s7u s ILE 22 N -2.40 0.94 -0.19 -1.44 -1.09 -1.26 -1.89 121.20 113.87 1s7u s ILE 22 Ca 0.11 -0.34 -0.13 0.00 -2.23 0.00 0.00 60.65 58.06 1s7u s ILE 22 Cb -0.02 -0.90 -0.05 0.00 -1.58 0.00 0.00 42.46 39.91 1s7u s ILE 22 CO 0.05 0.32 0.26 -0.22 -1.23 0.00 0.00 174.94 174.12 1s7u s LEU 23 N 0.92 4.20 0.01 2.97 2.96 0.62 -0.98 118.68 129.39 1s7u s LEU 23 Ca -0.10 0.38 0.00 0.00 -0.22 0.00 0.00 54.13 54.20 1s7u s LEU 23 Cb -0.15 -2.30 -0.04 0.00 0.50 0.00 0.00 46.19 44.21 1s7u s LEU 23 CO 0.01 0.07 0.08 0.20 -1.32 0.00 0.00 176.35 175.39 1s7u s ASN 24 N 0.67 5.63 -0.23 3.68 0.01 0.49 -1.32 114.94 123.87 1s7u s ASN 24 Ca 0.14 0.11 -0.01 0.00 -0.71 0.00 0.00 52.86 52.38 1s7u s ASN 24 Cb -0.13 -1.59 0.07 0.00 0.41 0.00 0.00 41.25 40.00 1s7u s ASN 24 CO 0.04 0.25 0.02 0.00 -1.51 0.00 0.00 177.10 175.90 1s7u s TYR 26 N 1.66 3.22 -0.23 0.00 5.04 -0.21 -0.84 117.35 125.99 1s7u s TYR 26 Ca -0.00 -0.65 -0.03 0.00 -2.44 0.00 0.00 57.07 53.95 1s7u s TYR 26 Cb -0.18 -2.43 0.01 0.00 0.35 0.00 0.00 41.96 39.71 1s7u s TYR 26 CO -0.10 -0.52 -0.07 0.08 -1.34 0.00 0.00 175.55 173.60 1s7u s VAL 27 N 1.62 3.04 0.27 3.14 1.01 -0.07 -1.92 120.40 127.50 1s7u s VAL 27 Ca 0.04 -0.75 0.04 0.00 0.00 0.00 0.00 61.98 61.31 1s7u s VAL 27 Cb -0.18 -2.43 -0.06 0.00 0.00 0.00 0.00 36.38 33.71 1s7u s VAL 27 CO 0.07 0.35 0.02 0.42 0.00 0.00 0.00 175.10 175.96 1s7u s THR 28 N 1.40 1.15 -1.15 3.92 -4.23 -0.39 -0.15 115.64 116.19 1s7u s THR 28 Ca 0.04 -2.03 -0.05 0.00 -1.18 0.00 0.00 61.69 58.47 1s7u s THR 28 Cb -0.15 -2.55 0.01 0.00 1.34 0.00 0.00 72.50 71.15 1s7u s THR 28 CO -0.05 -0.18 0.60 1.67 -0.54 0.00 0.00 174.62 176.13 1s7u n GLN 29 N -0.55 -4.47 -4.34 3.99 -0.06 -0.33 -1.15 117.38 110.47 1s7u n GLN 29 Ca -0.04 0.68 -0.26 0.00 -2.00 0.00 0.00 57.00 55.38 1s7u n GLN 29 Cb 0.65 -5.11 -0.10 0.00 -4.06 0.00 0.00 30.24 21.62 1s7u n GLN 29 CO 0.00 0.00 0.00 -0.59 -0.20 0.00 0.00 177.06 176.27 1s7u s PHE 30 N -3.09 2.52 -0.23 3.69 -0.71 -1.06 -4.14 117.98 114.97 1s7u s PHE 30 Ca 0.30 -0.27 -0.17 0.00 -1.04 0.00 0.00 56.93 55.75 1s7u s PHE 30 Cb -0.13 -1.23 0.06 0.00 -1.21 0.00 0.00 43.02 40.52 1s7u s PHE 30 CO 0.37 0.52 0.58 -1.58 -1.34 0.00 0.00 175.22 173.78 1s7u s HIS 31 N -1.76 -0.75 0.92 3.49 2.46 -0.83 -1.47 115.29 117.36 1s7u s HIS 31 Ca 0.24 1.67 -0.14 0.00 0.47 0.00 0.00 55.06 57.31 1s7u s HIS 31 Cb -0.08 0.34 0.15 0.00 -0.13 0.00 0.00 32.58 32.86 1s7u s HIS 31 CO 0.14 -0.37 1.19 -1.25 -2.47 0.00 0.00 174.74 171.98 1s7u s PRO 32 N 0.85 1.02 0.53 2.88 0.04 -1.26 -1.29 135.00 137.77 1s7u s PRO 32 Ca -0.04 0.03 0.33 0.00 0.04 0.00 0.00 61.00 61.36 1s7u s PRO 32 Cb -0.05 -1.85 1.41 0.00 0.04 0.00 0.00 34.50 34.05 1s7u s PRO 32 CO -0.07 -2.23 1.98 -1.00 0.04 0.00 0.00 177.00 175.73 1s7u h PRO 33 N -1.51 0.00 -6.65 0.56 0.13 -2.00 -3.43 132.00 119.10 1s7u h PRO 33 Ca -0.47 0.00 -0.52 0.00 -0.87 0.00 0.00 66.00 64.13 1s7u h PRO 33 Cb 1.30 0.00 0.05 0.00 0.13 0.00 0.00 31.00 32.48 1s7u h PRO 33 CO 0.55 0.00 0.87 -1.58 -0.23 0.00 0.00 178.00 177.61 1s7u s HIS 34 N -3.67 3.02 -0.16 1.56 5.65 -1.26 -5.00 115.29 115.43 1s7u s HIS 34 Ca 0.01 0.68 -0.28 0.00 0.25 0.00 0.00 55.06 55.71 1s7u s HIS 34 Cb 0.09 -3.94 0.09 0.00 -1.18 0.00 0.00 32.58 27.64 1s7u s HIS 34 CO 0.52 -3.39 0.82 -1.50 -0.65 0.00 0.00 174.74 170.54 1s7u s ILE 35 N 0.87 0.00 -0.14 0.89 2.07 -1.26 -4.72 121.20 118.91 1s7u s ILE 35 Ca 0.68 0.00 -0.01 0.00 -1.41 0.00 0.00 60.65 59.91 1s7u s ILE 35 Cb -0.44 -1.00 -0.02 0.00 0.13 0.00 0.00 42.46 41.13 1s7u s ILE 35 CO 0.35 0.00 -0.10 -1.61 -1.91 0.00 0.00 174.94 171.66 1s7u s GLU 36 N -0.58 3.48 -0.10 3.50 2.02 -0.62 -5.02 118.70 121.38 1s7u s GLU 36 Ca -0.04 -0.63 0.01 0.00 0.02 0.00 0.00 54.97 54.33 1s7u s GLU 36 Cb -0.02 -2.73 0.02 0.00 0.10 0.00 0.00 34.13 31.50 1s7u s GLU 36 CO 0.03 0.22 -0.11 0.42 0.02 0.00 0.00 175.26 175.84 1s7u s ILE 37 N 0.37 1.15 -0.01 -1.63 1.01 -1.26 -0.99 121.20 119.84 1s7u s ILE 37 Ca -0.09 -0.42 0.07 0.00 0.00 0.00 0.00 60.65 60.22 1s7u s ILE 37 Cb -0.15 -1.10 -0.02 0.00 0.01 0.00 0.00 42.46 41.20 1s7u s ILE 37 CO 0.05 0.38 -0.23 -1.10 0.00 0.00 0.00 174.94 174.03 1s7u s GLN 38 N 1.22 1.82 -0.04 2.79 -0.21 -0.49 -5.00 119.66 119.75 1s7u s GLN 38 Ca -0.04 -0.86 -0.02 0.00 0.02 0.00 0.00 55.36 54.46 1s7u s GLN 38 Cb -0.14 -1.80 -0.04 0.00 1.00 0.00 0.00 33.01 32.03 1s7u s GLN 38 CO -0.03 0.49 0.10 -1.64 -2.12 0.00 0.00 175.29 172.09 1s7u s MET 39 N -0.66 3.20 -0.00 2.91 -1.94 -1.26 -0.37 119.30 121.18 1s7u s MET 39 Ca 0.09 -0.37 0.06 0.00 -1.71 0.00 0.00 55.69 53.75 1s7u s MET 39 Cb -0.09 -2.96 -0.02 0.00 2.01 0.00 0.00 34.83 33.77 1s7u s MET 39 CO -0.00 0.69 -0.18 -0.51 -0.01 0.00 0.00 175.02 175.00 1s7u s LEU 40 N -1.53 2.06 -0.19 -0.03 1.43 0.39 -1.33 118.68 119.48 1s7u s LEU 40 Ca 0.21 -0.35 -0.00 0.00 -1.03 0.00 0.00 54.13 52.95 1s7u s LEU 40 Cb -0.12 -0.91 0.01 0.00 0.03 0.00 0.00 46.19 45.20 1s7u s LEU 40 CO 0.11 0.20 -0.16 -0.75 0.23 0.00 0.00 176.35 175.99 1s7u s LYS 41 N -0.54 3.09 -1.57 1.70 2.20 -0.37 -1.64 119.74 122.61 1s7u s LYS 41 Ca 0.07 -0.78 -0.14 0.00 -0.36 0.00 0.00 55.97 54.75 1s7u s LYS 41 Cb -0.07 -2.67 0.10 0.00 -1.51 0.00 0.00 37.83 33.67 1s7u s LYS 41 CO -0.00 -0.19 0.93 0.09 -0.36 0.00 0.00 175.35 175.82 1s7u n ASN 42 N 4.62 -4.38 0.00 1.43 3.02 -0.47 -1.29 115.26 118.20 1s7u n ASN 42 Ca -0.20 -0.83 0.00 0.00 -0.03 0.00 0.00 54.58 53.51 1s7u n ASN 42 Cb 0.50 -3.64 0.00 0.00 -0.61 0.00 0.00 39.78 36.04 1s7u n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1s7u n GLY 43 N -1.63 2.63 3.62 7.41 0.00 -1.26 -5.02 105.19 110.94 1s7u n GLY 43 Ca 0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 1s7u n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1s7u s LYS 44 N -0.73 2.95 0.10 1.61 2.20 -0.42 -5.01 119.74 120.45 1s7u s LYS 44 Ca 0.00 -0.48 -0.34 0.00 -0.36 0.00 0.00 55.97 54.79 1s7u s LYS 44 Cb 0.00 -2.72 -0.14 0.00 -1.51 0.00 0.00 37.83 33.47 1s7u s LYS 44 CO 0.00 0.64 1.62 1.17 -0.36 0.00 0.00 175.35 178.41 1s7u n LYS 45 N 2.33 2.04 -2.65 4.03 4.81 -1.26 -1.24 118.16 126.21 1s7u n LYS 45 Ca -0.18 0.74 -0.43 0.00 -0.87 0.00 0.00 58.31 57.57 1s7u n LYS 45 Cb 0.53 -2.51 -0.02 0.00 0.02 0.00 0.00 35.03 33.05 1s7u n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1s7u s ILE 46 N 1.51 4.70 0.22 3.15 1.01 -0.44 -4.84 121.20 126.50 1s7u s ILE 46 Ca 0.82 1.99 -0.03 0.00 0.00 0.00 0.00 60.65 63.42 1s7u s ILE 46 Cb -0.71 -4.28 0.03 0.00 0.01 0.00 0.00 42.46 37.51 1s7u s ILE 46 CO 0.42 -0.04 1.63 1.55 0.00 0.00 0.00 174.94 178.49 1s7u h PRO 47 N 7.24 0.72 -2.31 2.79 0.13 -1.92 -3.39 132.00 135.25 1s7u h PRO 47 Ca -0.28 -0.30 -0.64 0.00 -0.87 0.00 0.00 66.00 63.91 1s7u h PRO 47 Cb 1.13 -0.03 -0.39 0.00 0.13 0.00 0.00 31.00 31.84 1s7u h PRO 47 CO 0.89 0.90 -0.32 1.17 -0.23 0.00 0.00 178.00 180.41 1s7u n LYS 48 N -4.10 3.17 -3.10 0.86 4.81 -1.26 -5.05 118.16 113.50 1s7u n LYS 48 Ca -0.00 -4.71 -0.40 0.00 -0.87 0.00 0.00 58.31 52.32 1s7u n LYS 48 Cb 0.45 -2.30 -0.05 0.00 0.02 0.00 0.00 35.03 33.14 1s7u n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1s7u s VAL 49 N -3.19 5.03 0.33 3.15 1.01 -1.26 -4.86 120.40 120.61 1s7u s VAL 49 Ca 0.41 1.28 -0.26 0.00 0.00 0.00 0.00 61.98 63.42 1s7u s VAL 49 Cb 0.17 -3.98 -0.10 0.00 0.00 0.00 0.00 36.38 32.48 1s7u s VAL 49 CO -0.04 0.17 0.96 -1.61 0.00 0.00 0.00 175.10 174.58 1s7u s GLU 50 N 1.46 4.55 -0.07 2.72 0.41 0.33 -4.90 118.70 123.19 1s7u s GLU 50 Ca 0.32 1.35 -0.02 0.00 -0.41 0.00 0.00 54.97 56.21 1s7u s GLU 50 Cb -0.16 -2.79 0.03 0.00 -1.78 0.00 0.00 34.13 29.43 1s7u s GLU 50 CO 0.13 0.25 0.02 1.41 -0.49 0.00 0.00 175.26 176.57 1s7u s MET 51 N -2.08 0.42 0.93 1.61 1.75 -1.26 -1.16 119.30 119.51 1s7u s MET 51 Ca 0.51 0.15 -0.12 0.00 -1.25 0.00 0.00 55.69 54.98 1s7u s MET 51 Cb -0.19 -0.93 0.15 0.00 2.84 0.00 0.00 34.83 36.70 1s7u s MET 51 CO 0.24 -0.33 1.09 -1.54 -0.65 0.00 0.00 175.02 173.83 1s7u s SER 52 N 2.02 3.18 0.49 1.11 1.04 -0.71 -5.02 113.70 115.81 1s7u s SER 52 Ca 0.05 1.39 -0.20 0.00 0.48 0.00 0.00 55.95 57.66 1s7u s SER 52 Cb -0.12 -2.06 -0.08 0.00 0.10 0.00 0.00 66.02 63.85 1s7u s SER 52 CO -0.05 -2.81 1.02 -1.81 0.98 0.00 0.00 173.24 170.58 1s7u s ASP 53 N -3.43 6.40 -0.10 7.02 1.01 -1.26 -4.79 116.67 121.52 1s7u s ASP 53 Ca 0.64 1.87 -0.38 0.00 0.71 0.00 0.00 52.55 55.39 1s7u s ASP 53 Cb -0.18 -2.55 -0.15 0.00 1.01 0.00 0.00 42.92 41.04 1s7u s ASP 53 CO 0.57 -0.74 1.61 0.80 0.21 0.00 0.00 175.17 177.62 1s7u n MET 54 N -1.03 1.33 -4.26 8.23 0.00 -1.26 -4.88 117.12 115.25 1s7u n MET 54 Ca 0.09 0.48 -0.14 0.00 -0.00 0.00 0.00 57.70 58.13 1s7u n MET 54 Cb 0.53 -2.18 -0.10 0.00 0.00 0.00 0.00 33.22 31.47 1s7u n MET 54 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 175.97 174.85 1s7u s SER 55 N 2.37 1.48 0.06 6.12 0.01 -1.20 -5.05 113.70 117.48 1s7u s SER 55 Ca 0.92 -1.15 0.02 0.00 1.31 0.00 0.00 55.95 57.05 1s7u s SER 55 Cb -0.96 0.06 -0.03 0.00 0.21 0.00 0.00 66.02 65.30 1s7u s SER 55 CO 0.56 -0.51 -0.08 0.72 0.41 0.00 0.00 173.24 174.34 1s7u s PHE 56 N -3.53 0.76 0.57 2.43 -0.12 -1.26 -1.68 117.98 115.15 1s7u s PHE 56 Ca 0.23 -0.61 -0.01 0.00 -0.05 0.00 0.00 56.93 56.50 1s7u s PHE 56 Cb 0.05 -0.45 0.03 0.00 -0.63 0.00 0.00 43.02 42.03 1s7u s PHE 56 CO 0.04 -0.09 0.81 -1.12 -0.05 0.00 0.00 175.22 174.81 1s7u s SER 57 N -1.99 5.29 0.18 1.98 0.01 0.14 -4.94 113.70 114.37 1s7u s SER 57 Ca -0.04 0.14 0.19 0.00 1.31 0.00 0.00 55.95 57.55 1s7u s SER 57 Cb -0.06 -1.04 0.83 0.00 0.21 0.00 0.00 66.02 65.96 1s7u s SER 57 CO -0.01 -1.16 1.57 2.29 0.41 0.00 0.00 173.24 176.35 1s7u n LYS 58 N -2.42 0.12 -0.07 12.44 2.85 -1.26 -0.16 118.16 129.66 1s7u n LYS 58 Ca 0.07 0.42 0.06 0.00 -1.05 0.00 0.00 58.31 57.82 1s7u n LYS 58 Cb 0.59 -1.76 0.26 0.00 -0.65 0.00 0.00 35.03 33.48 1s7u n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 1s7u n ASP 59 N -1.99 0.89 0.00 -5.58 5.68 -1.26 -4.92 116.55 109.37 1s7u n ASP 59 Ca 0.02 -1.79 0.00 0.00 -0.50 0.00 0.00 54.79 52.52 1s7u n ASP 59 Cb 0.16 -0.09 0.00 0.00 -1.14 0.00 0.00 41.12 40.05 1s7u n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1s7u n TRP 60 N -0.11 0.00 -2.20 2.11 7.02 0.78 -5.04 117.44 120.00 1s7u n TRP 60 Ca 0.10 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.25 1s7u n TRP 60 Cb 0.17 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.06 1s7u n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1s7u s SER 61 N -2.44 5.83 0.35 -0.99 1.04 -1.26 -4.62 113.70 111.62 1s7u s SER 61 Ca 0.00 1.96 -0.02 0.00 0.48 0.00 0.00 55.95 58.37 1s7u s SER 61 Cb 0.00 -2.56 -0.04 0.00 0.10 0.00 0.00 66.02 63.53 1s7u s SER 61 CO 0.00 -1.13 0.59 -0.36 0.98 0.00 0.00 173.24 173.32 1s7u s PHE 62 N -2.13 3.50 0.03 5.02 0.08 -0.54 -0.68 117.98 123.26 1s7u s PHE 62 Ca 0.67 0.52 -0.15 0.00 0.12 0.00 0.00 56.93 58.09 1s7u s PHE 62 Cb -0.19 -2.03 0.03 0.00 -0.57 0.00 0.00 43.02 40.26 1s7u s PHE 62 CO 0.30 0.07 0.34 1.52 -0.10 0.00 0.00 175.22 177.36 1s7u s TYR 63 N -2.31 -0.17 -0.06 0.36 1.13 -0.67 -1.19 117.35 114.43 1s7u s TYR 63 Ca 0.42 0.12 -0.14 0.00 -1.41 0.00 0.00 57.07 56.06 1s7u s TYR 63 Cb -0.10 0.14 0.03 0.00 -1.10 0.00 0.00 41.96 40.92 1s7u s TYR 63 CO 0.36 -0.50 0.33 0.42 -2.51 0.00 0.00 175.55 173.64 1s7u s ILE 64 N -2.27 0.03 -0.26 -3.49 1.01 0.78 -3.27 121.20 113.74 1s7u s ILE 64 Ca -0.07 -0.28 -0.04 0.00 0.00 0.00 0.00 60.65 60.26 1s7u s ILE 64 Cb -0.02 -0.57 0.01 0.00 0.01 0.00 0.00 42.46 41.90 1s7u s ILE 64 CO -0.01 -0.16 -0.01 -0.22 0.00 0.00 0.00 174.94 174.54 1s7u s LEU 65 N -0.74 3.38 -0.01 2.97 2.96 -1.26 -0.89 118.68 125.09 1s7u s LEU 65 Ca -0.08 -0.75 -0.05 0.00 -0.22 0.00 0.00 54.13 53.03 1s7u s LEU 65 Cb -0.04 -1.75 -0.04 0.00 0.50 0.00 0.00 46.19 44.86 1s7u s LEU 65 CO 0.03 -0.13 0.22 0.00 -1.32 0.00 0.00 176.35 175.15 1s7u s ALA 66 N 1.41 3.90 0.15 5.97 0.00 -0.02 -1.74 121.76 131.43 1s7u s ALA 66 Ca 0.02 -0.67 -0.16 0.00 0.00 0.00 0.00 51.96 51.15 1s7u s ALA 66 Cb -0.16 -1.98 0.03 0.00 0.00 0.00 0.00 23.12 21.01 1s7u s ALA 66 CO -0.02 0.69 0.44 -3.38 0.00 0.00 0.00 175.76 173.49 1s7u s HIS 67 N -1.29 -0.14 0.05 0.00 -0.00 -0.31 0.19 115.29 113.79 1s7u s HIS 67 Ca 0.26 -0.18 -0.23 0.00 -0.00 0.00 0.00 55.06 54.91 1s7u s HIS 67 Cb -0.13 0.29 0.05 0.00 -0.00 0.00 0.00 32.58 32.79 1s7u s HIS 67 CO 0.16 -0.78 0.53 -0.08 -0.00 0.00 0.00 174.74 174.58 1s7u s THR 68 N -3.84 0.03 0.36 -5.38 -1.32 -0.43 -0.52 115.64 104.54 1s7u s THR 68 Ca 0.06 -0.22 -0.27 0.00 -1.21 0.00 0.00 61.69 60.06 1s7u s THR 68 Cb 0.01 -0.99 -0.09 0.00 -1.51 0.00 0.00 72.50 69.92 1s7u s THR 68 CO -0.08 -0.12 1.16 -1.61 -2.21 0.00 0.00 174.62 171.76 1s7u s GLU 69 N -2.54 4.24 0.11 7.08 2.02 -1.26 -0.27 118.70 128.09 1s7u s GLU 69 Ca -0.05 1.85 -0.24 0.00 0.02 0.00 0.00 54.97 56.55 1s7u s GLU 69 Cb -0.01 -2.84 0.07 0.00 0.10 0.00 0.00 34.13 31.46 1s7u s GLU 69 CO -0.02 -0.16 0.61 -0.59 0.02 0.00 0.00 175.26 175.12 1s7u s PHE 70 N -1.34 -0.56 -0.29 1.61 -0.71 -0.79 -4.82 117.98 111.08 1s7u s PHE 70 Ca 0.53 0.49 0.03 0.00 -1.04 0.00 0.00 56.93 56.93 1s7u s PHE 70 Cb -0.31 0.52 0.08 0.00 -1.21 0.00 0.00 43.02 42.09 1s7u s PHE 70 CO 0.40 -0.79 -0.03 0.99 -1.34 0.00 0.00 175.22 174.45 1s7u s THR 71 N -3.20 2.00 0.55 -4.49 2.01 -1.26 -0.78 115.64 110.47 1s7u s THR 71 Ca -0.02 -1.79 -0.20 0.00 0.31 0.00 0.00 61.69 59.99 1s7u s THR 71 Cb -0.01 -2.29 -0.05 0.00 0.01 0.00 0.00 72.50 70.16 1s7u s THR 71 CO -0.08 -0.29 1.24 -2.16 -0.69 0.00 0.00 174.62 172.65 1s7u s PRO 72 N 1.12 3.17 0.30 4.92 0.04 -1.26 -4.79 135.00 138.50 1s7u s PRO 72 Ca -0.00 1.94 0.03 0.00 0.04 0.00 0.00 61.00 63.01 1s7u s PRO 72 Cb -0.19 -2.12 -0.04 0.00 0.04 0.00 0.00 34.50 32.19 1s7u s PRO 72 CO -0.08 -1.08 0.15 0.95 0.04 0.00 0.00 177.00 176.98 1s7u s THR 73 N -1.49 0.38 0.40 1.26 -4.23 -1.26 -1.37 115.64 109.32 1s7u s THR 73 Ca 0.73 -2.00 0.06 0.00 -1.18 0.00 0.00 61.69 59.30 1s7u s THR 73 Cb -0.33 -2.53 0.25 0.00 1.34 0.00 0.00 72.50 71.24 1s7u s THR 73 CO 0.38 0.00 2.04 -0.08 -0.54 0.00 0.00 174.62 176.41 1s7u h GLU 74 N 2.22 0.57 0.00 3.99 4.57 -1.98 -3.36 114.58 120.59 1s7u h GLU 74 Ca -0.34 -0.04 -0.19 0.00 -1.18 0.00 0.00 59.36 57.61 1s7u h GLU 74 Cb 1.25 -0.12 -0.04 0.00 -0.16 0.00 0.00 28.75 29.68 1s7u h GLU 74 CO 0.54 0.40 -1.71 2.41 -1.18 0.00 0.00 179.01 179.47 1s7u n THR 75 N -4.45 0.71 -2.73 0.32 -1.04 -1.26 -4.98 114.28 100.85 1s7u n THR 75 Ca 0.03 -0.42 -0.34 0.00 -2.04 0.00 0.00 64.05 61.28 1s7u n THR 75 Cb 0.08 -0.75 -0.06 0.00 -1.82 0.00 0.00 70.33 67.78 1s7u n THR 75 CO 0.00 0.00 0.00 -1.81 -0.64 0.00 0.00 175.07 172.62 1s7u s ASP 76 N -4.35 6.84 -0.02 8.00 1.01 -1.26 -5.05 116.67 121.83 1s7u s ASP 76 Ca -0.06 1.80 0.07 0.00 0.71 0.00 0.00 52.55 55.07 1s7u s ASP 76 Cb 0.03 -2.55 -0.02 0.00 1.01 0.00 0.00 42.92 41.39 1s7u s ASP 76 CO 0.41 -0.43 -0.24 0.42 0.21 0.00 0.00 175.17 175.54 1s7u s THR 77 N -2.01 2.21 0.24 -1.27 -4.23 -1.26 -4.73 115.64 104.58 1s7u s THR 77 Ca 0.61 -1.07 0.11 0.00 -1.18 0.00 0.00 61.69 60.17 1s7u s THR 77 Cb -0.13 -1.78 -0.05 0.00 1.34 0.00 0.00 72.50 71.88 1s7u s THR 77 CO 0.17 0.57 -0.21 -0.31 -0.54 0.00 0.00 174.62 174.30 1s7u s TYR 78 N -0.64 2.24 0.24 3.99 1.51 -1.26 -1.36 117.35 122.07 1s7u s TYR 78 Ca 0.10 -0.36 -0.22 0.00 -1.01 0.00 0.00 57.07 55.58 1s7u s TYR 78 Cb -0.10 -1.03 0.03 0.00 -0.11 0.00 0.00 41.96 40.75 1s7u s TYR 78 CO -0.01 0.60 0.77 0.00 -1.11 0.00 0.00 175.55 175.80 1s7u s ALA 79 N -2.19 -1.34 -0.02 3.71 0.00 -0.65 -0.54 121.76 120.72 1s7u s ALA 79 Ca 0.25 -0.16 0.01 0.00 0.00 0.00 0.00 51.96 52.07 1s7u s ALA 79 Cb -0.06 0.80 0.01 0.00 0.00 0.00 0.00 23.12 23.87 1s7u s ALA 79 CO 0.12 -1.02 -0.04 0.00 0.00 0.00 0.00 175.76 174.82 1s7u s ARG 81 N 0.39 2.37 -0.11 0.00 3.52 0.51 -1.32 118.95 124.30 1s7u s ARG 81 Ca -0.04 -0.60 0.02 0.00 -0.13 0.00 0.00 55.73 54.97 1s7u s ARG 81 Cb -0.08 -2.05 -0.01 0.00 -1.56 0.00 0.00 34.95 31.26 1s7u s ARG 81 CO -0.00 -0.12 -0.19 0.08 -0.81 0.00 0.00 175.30 174.26 1s7u s VAL 82 N 1.13 2.46 -0.13 7.11 1.01 0.19 -1.39 120.40 130.78 1s7u s VAL 82 Ca -0.03 -0.87 -0.02 0.00 0.00 0.00 0.00 61.98 61.06 1s7u s VAL 82 Cb -0.14 -1.98 -0.02 0.00 0.00 0.00 0.00 36.38 34.23 1s7u s VAL 82 CO -0.05 0.54 -0.08 -0.75 0.00 0.00 0.00 175.10 174.77 1s7u s LYS 83 N 0.37 3.43 -0.02 2.72 2.20 -0.16 -1.05 119.74 127.24 1s7u s LYS 83 Ca -0.15 -0.59 -0.22 0.00 -0.36 0.00 0.00 55.97 54.65 1s7u s LYS 83 Cb -0.17 -2.76 0.05 0.00 -1.51 0.00 0.00 37.83 33.44 1s7u s LYS 83 CO 0.07 0.29 0.49 -1.58 -0.36 0.00 0.00 175.35 174.26 1s7u s HIS 84 N 0.19 -0.40 0.35 4.03 2.46 -1.26 -1.60 115.29 119.06 1s7u s HIS 84 Ca -0.04 0.62 0.37 0.00 0.47 0.00 0.00 55.06 56.48 1s7u s HIS 84 Cb -0.14 0.26 1.77 0.00 -0.13 0.00 0.00 32.58 34.34 1s7u s HIS 84 CO 0.04 -0.52 2.14 -0.44 -2.47 0.00 0.00 174.74 173.48 1s7u h ASP 85 N 3.32 0.00 0.48 9.88 3.32 -1.93 -1.72 116.42 129.78 1s7u h ASP 85 Ca -0.29 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.76 1s7u h ASP 85 Cb 1.17 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.72 1s7u h ASP 85 CO 0.40 0.02 0.00 0.77 -1.72 0.00 0.00 179.24 178.71 1s7u h SER 86 N 0.00 0.00 -3.66 6.45 4.64 -1.88 -3.42 113.55 115.68 1s7u h SER 86 Ca -0.00 0.00 -0.63 0.00 -0.47 0.00 0.00 61.79 60.69 1s7u h SER 86 Cb 0.31 0.00 -0.32 0.00 -0.31 0.00 0.00 62.40 62.07 1s7u h SER 86 CO 0.00 0.00 -0.86 -0.04 -0.87 0.00 0.00 176.83 175.06 1s7u s MET 87 N -3.47 2.42 0.24 4.77 -1.94 -0.65 -4.89 119.30 115.77 1s7u s MET 87 Ca 0.01 -0.75 -0.07 0.00 -1.71 0.00 0.00 55.69 53.17 1s7u s MET 87 Cb 0.08 -1.95 0.23 0.00 2.01 0.00 0.00 34.83 35.20 1s7u s MET 87 CO 0.34 0.22 1.91 0.00 -0.01 0.00 0.00 175.02 177.49 1s7u h ALA 88 N 6.48 1.18 -2.19 3.03 0.00 -1.83 -3.43 119.26 122.50 1s7u h ALA 88 Ca -0.27 -0.07 -0.57 0.00 0.00 0.00 0.00 54.91 53.99 1s7u h ALA 88 Cb 1.20 -0.38 -0.14 0.00 0.00 0.00 0.00 17.79 18.47 1s7u h ALA 88 CO 0.47 0.59 -0.75 -1.21 0.00 0.00 0.00 179.25 178.36 1s7u s GLU 89 N -6.10 1.61 0.75 0.00 0.41 -1.26 -5.09 118.70 109.03 1s7u s GLU 89 Ca -0.13 -1.75 -0.15 0.00 -0.41 0.00 0.00 54.97 52.54 1s7u s GLU 89 Cb 0.17 -1.61 0.05 0.00 -1.78 0.00 0.00 34.13 30.96 1s7u s GLU 89 CO 0.81 0.28 1.22 -2.14 -0.49 0.00 0.00 175.26 174.94 1s7u s PRO 90 N -3.55 1.97 -0.16 0.39 0.02 -1.26 -4.86 135.00 127.53 1s7u s PRO 90 Ca 0.29 1.82 -0.02 0.00 0.02 0.00 0.00 61.00 63.10 1s7u s PRO 90 Cb -0.03 -1.81 -0.02 0.00 0.02 0.00 0.00 34.50 32.67 1s7u s PRO 90 CO 0.13 -1.98 -0.08 0.21 -0.33 0.00 0.00 177.00 174.95 1s7u s LYS 91 N -3.92 3.45 -0.14 5.54 2.20 -0.21 -4.94 119.74 121.72 1s7u s LYS 91 Ca 0.75 -0.63 -0.02 0.00 -0.36 0.00 0.00 55.97 55.72 1s7u s LYS 91 Cb -0.31 -2.82 -0.02 0.00 -1.51 0.00 0.00 37.83 33.17 1s7u s LYS 91 CO 0.47 0.09 -0.07 0.99 -0.36 0.00 0.00 175.35 176.48 1s7u s THR 92 N 0.70 3.64 0.01 3.43 2.01 -1.26 -0.63 115.64 123.54 1s7u s THR 92 Ca -0.04 -0.46 0.07 0.00 0.31 0.00 0.00 61.69 61.57 1s7u s THR 92 Cb -0.15 -2.57 -0.02 0.00 0.01 0.00 0.00 72.50 69.77 1s7u s THR 92 CO 0.02 0.51 -0.20 0.68 -0.69 0.00 0.00 174.62 174.94 1s7u s VAL 93 N 0.21 1.62 -0.09 3.82 -7.23 -0.44 -4.98 120.40 113.32 1s7u s VAL 93 Ca -0.04 -1.02 -0.11 0.00 -1.81 0.00 0.00 61.98 59.00 1s7u s VAL 93 Cb -0.14 -1.38 -0.05 0.00 0.56 0.00 0.00 36.38 35.37 1s7u s VAL 93 CO 0.04 0.33 0.25 -0.31 -0.31 0.00 0.00 175.10 175.10 1s7u s TYR 94 N -0.63 3.61 0.11 2.82 2.02 -1.26 -1.00 117.35 123.01 1s7u s TYR 94 Ca 0.08 0.69 -0.31 0.00 -0.37 0.00 0.00 57.07 57.15 1s7u s TYR 94 Cb -0.08 -2.13 -0.10 0.00 -0.40 0.00 0.00 41.96 39.25 1s7u s TYR 94 CO 0.00 0.60 1.73 -0.46 -1.57 0.00 0.00 175.55 175.86 1s7u s TRP 95 N -0.73 2.39 -0.21 2.71 -0.00 0.30 -4.86 118.94 118.54 1s7u s TRP 95 Ca 0.18 0.20 0.01 0.00 -0.00 0.00 0.00 56.10 56.49 1s7u s TRP 95 Cb -0.14 -4.07 0.03 0.00 -0.00 0.00 0.00 33.47 29.30 1s7u s TRP 95 CO 0.07 -4.29 -0.16 0.34 -0.00 0.00 0.00 176.95 172.90 1s7u s ASP 96 N 2.36 3.60 0.60 5.86 -1.08 -1.26 -4.70 116.67 122.04 1s7u s ASP 96 Ca 0.77 -0.87 0.38 0.00 -0.52 0.00 0.00 52.55 52.30 1s7u s ASP 96 Cb -0.43 -1.52 1.84 0.00 -1.46 0.00 0.00 42.92 41.35 1s7u s ASP 96 CO 0.34 -0.06 2.17 0.08 0.52 0.00 0.00 175.17 178.21 1s7u h ARG 97 N 7.90 0.00 -0.51 4.34 0.11 -1.94 -2.12 114.38 122.16 1s7u h ARG 97 Ca -0.37 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.71 1s7u h ARG 97 Cb 1.11 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.19 1s7u h ARG 97 CO 0.58 0.02 0.00 -0.25 0.10 0.00 0.00 179.97 180.42 1s7u n ASP 98 N -3.17 2.48 0.00 0.08 8.00 -1.26 -4.86 116.55 117.82 1s7u n ASP 98 Ca -0.01 -2.15 0.00 0.00 0.71 0.00 0.00 54.79 53.33 1s7u n ASP 98 Cb 0.19 -0.36 0.00 0.00 -0.02 0.00 0.00 41.12 40.93 1s7u n ASP 98 CO 0.00 0.00 0.00 1.15 -0.39 0.00 0.00 177.20 177.96