#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 4.46 -0.11 0.38 -0.21 -1.26 -4.74 119.66 118.17 1s7u s GLN 2 Ca 0.00 1.13 0.01 0.00 0.02 0.00 0.00 55.36 56.52 1s7u s GLN 2 Cb 0.00 -2.89 0.02 0.00 1.00 0.00 0.00 33.01 31.13 1s7u s GLN 2 CO 0.00 0.36 -0.15 0.15 -2.12 0.00 0.00 175.29 173.54 1s7u s LYS 3 N -1.90 2.18 0.03 2.91 1.02 -0.55 -4.93 119.74 118.49 1s7u s LYS 3 Ca 0.45 -0.54 -0.24 0.00 0.02 0.00 0.00 55.97 55.66 1s7u s LYS 3 Cb -0.18 -1.88 -0.05 0.00 -0.52 0.00 0.00 37.83 35.19 1s7u s LYS 3 CO 0.23 -0.09 0.74 -0.08 -0.92 0.00 0.00 175.35 175.23 1s7u s THR 4 N 1.06 4.77 0.34 2.17 -1.32 -1.26 -1.81 115.64 119.59 1s7u s THR 4 Ca -0.05 1.56 -0.29 0.00 -1.21 0.00 0.00 61.69 61.70 1s7u s THR 4 Cb -0.15 -4.08 -0.12 0.00 -1.51 0.00 0.00 72.50 66.64 1s7u s THR 4 CO -0.03 0.37 1.45 -0.81 -2.21 0.00 0.00 174.62 173.39 1s7u n PRO 5 N 2.84 2.49 -3.84 7.08 -0.04 -1.26 -4.57 135.00 137.70 1s7u n PRO 5 Ca -0.03 0.87 -0.37 0.00 -0.04 0.00 0.00 63.50 63.94 1s7u n PRO 5 Cb 0.50 -2.57 -0.06 0.00 -0.04 0.00 0.00 33.50 31.33 1s7u n PRO 5 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 1s7u s GLN 6 N -1.61 3.62 -0.04 0.54 -1.52 -0.33 -4.94 119.66 115.37 1s7u s GLN 6 Ca 0.57 -0.13 0.03 0.00 -1.95 0.00 0.00 55.36 53.88 1s7u s GLN 6 Cb -0.52 -3.24 0.00 0.00 -0.22 0.00 0.00 33.01 29.03 1s7u s GLN 6 CO 0.59 0.67 -0.13 0.42 -0.25 0.00 0.00 175.29 176.60 1s7u s ILE 7 N -0.72 1.09 -0.03 1.08 1.01 -1.26 -1.39 121.20 120.98 1s7u s ILE 7 Ca 0.14 -0.52 0.03 0.00 0.00 0.00 0.00 60.65 60.30 1s7u s ILE 7 Cb -0.12 -0.96 0.00 0.00 0.01 0.00 0.00 42.46 41.39 1s7u s ILE 7 CO 0.03 0.33 -0.12 -1.10 0.00 0.00 0.00 174.94 174.08 1s7u s GLN 8 N 0.20 1.28 -0.14 2.79 -0.21 -0.49 -4.99 119.66 118.10 1s7u s GLN 8 Ca -0.05 -0.43 0.00 0.00 0.02 0.00 0.00 55.36 54.91 1s7u s GLN 8 Cb -0.11 -1.15 0.02 0.00 1.00 0.00 0.00 33.01 32.77 1s7u s GLN 8 CO 0.02 0.17 -0.14 0.08 -2.12 0.00 0.00 175.29 173.30 1s7u s VAL 9 N 0.12 1.53 0.10 1.09 1.01 -1.26 -0.37 120.40 122.62 1s7u s VAL 9 Ca -0.03 -0.61 -0.25 0.00 0.00 0.00 0.00 61.98 61.09 1s7u s VAL 9 Cb -0.10 -1.44 0.08 0.00 0.00 0.00 0.00 36.38 34.92 1s7u s VAL 9 CO 0.01 0.45 0.67 -0.72 0.00 0.00 0.00 175.10 175.51 1s7u s TYR 10 N 1.48 -0.51 0.34 5.22 1.13 -0.70 -4.38 117.35 119.92 1s7u s TYR 10 Ca 0.04 0.40 -0.12 0.00 -1.41 0.00 0.00 57.07 55.98 1s7u s TYR 10 Cb -0.13 0.54 -0.08 0.00 -1.10 0.00 0.00 41.96 41.19 1s7u s TYR 10 CO -0.10 -0.76 0.72 -1.54 -2.51 0.00 0.00 175.55 171.36 1s7u s SER 11 N -2.50 6.64 0.05 -0.18 1.04 -1.26 -0.14 113.70 117.35 1s7u s SER 11 Ca 0.00 1.15 -0.23 0.00 0.48 0.00 0.00 55.95 57.35 1s7u s SER 11 Cb -0.01 -2.32 -0.15 0.00 0.10 0.00 0.00 66.02 63.63 1s7u s SER 11 CO -0.09 -0.26 1.54 -0.09 0.98 0.00 0.00 173.24 175.31 1s7u h ARG 12 N 1.88 0.08 -6.18 4.02 2.43 -1.16 -3.46 114.38 111.99 1s7u h ARG 12 Ca -0.47 -0.02 -0.52 0.00 -0.81 0.00 0.00 59.98 58.15 1s7u h ARG 12 Cb 1.18 -0.01 -0.06 0.00 -0.42 0.00 0.00 29.97 30.65 1s7u h ARG 12 CO 0.65 0.27 -0.55 -1.01 -1.51 0.00 0.00 179.97 177.83 1s7u s HIS 13 N -5.32 2.88 0.01 2.20 3.76 -1.26 -5.06 115.29 112.50 1s7u s HIS 13 Ca -0.14 -0.23 -0.36 0.00 -0.15 0.00 0.00 55.06 54.18 1s7u s HIS 13 Cb 0.05 -1.47 -0.15 0.00 1.11 0.00 0.00 32.58 32.12 1s7u s HIS 13 CO 0.68 0.45 1.57 -2.30 -0.85 0.00 0.00 174.74 174.29 1s7u n PRO 14 N -1.13 1.58 -2.28 8.40 -0.02 -1.26 -4.88 135.00 135.40 1s7u n PRO 14 Ca -0.05 0.57 -0.41 0.00 -2.02 0.00 0.00 63.50 61.59 1s7u n PRO 14 Cb 0.59 -2.29 -0.03 0.00 -0.02 0.00 0.00 33.50 31.75 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 1.76 4.42 -0.07 0.52 0.04 -1.26 -5.03 135.00 135.38 1s7u s PRO 15 Ca 0.87 1.97 -0.03 0.00 0.04 0.00 0.00 61.00 63.85 1s7u s PRO 15 Cb -0.86 -3.23 0.04 0.00 0.04 0.00 0.00 34.50 30.48 1s7u s PRO 15 CO 0.49 -0.23 0.07 -2.00 0.04 0.00 0.00 177.00 175.37 1s7u s GLU 16 N 0.15 -0.04 0.16 4.56 2.12 -1.26 -5.13 118.70 119.27 1s7u s GLU 16 Ca 0.57 0.27 -0.34 0.00 0.36 0.00 0.00 54.97 55.83 1s7u s GLU 16 Cb -0.35 -0.82 -0.15 0.00 0.26 0.00 0.00 34.13 33.08 1s7u s GLU 16 CO 0.36 -0.41 1.43 0.09 -0.54 0.00 0.00 175.26 176.19 1s7u n ASN 17 N 5.29 2.43 0.00 -1.70 3.02 -1.26 -1.70 115.26 121.35 1s7u n ASN 17 Ca -0.04 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.62 1s7u n ASN 17 Cb 0.50 -1.34 0.00 0.00 -0.61 0.00 0.00 39.78 38.33 1s7u n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1s7u n GLY 18 N 2.73 0.74 3.23 7.41 0.00 -0.57 -5.01 105.19 113.73 1s7u n GLY 18 Ca 0.16 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.84 1s7u n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1s7u s LYS 19 N -0.52 3.17 0.25 1.61 2.20 -0.69 -5.01 119.74 120.75 1s7u s LYS 19 Ca 0.00 -0.76 -0.30 0.00 -0.36 0.00 0.00 55.97 54.55 1s7u s LYS 19 Cb 0.00 -2.66 -0.14 0.00 -1.51 0.00 0.00 37.83 33.52 1s7u s LYS 19 CO 0.00 -0.08 1.15 -2.30 -0.36 0.00 0.00 175.35 173.76 1s7u n PRO 20 N 4.32 1.47 -3.79 4.03 -0.02 -1.26 -4.26 135.00 135.49 1s7u n PRO 20 Ca -0.19 0.52 -0.12 0.00 -2.02 0.00 0.00 63.50 61.68 1s7u n PRO 20 Cb 0.51 -2.00 -0.01 0.00 -0.02 0.00 0.00 33.50 31.99 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 1.60 -1.62 -4.06 2.55 2.85 0.33 -5.00 115.26 111.92 1s7u n ASN 21 Ca 0.11 -2.71 -0.28 0.00 -0.11 0.00 0.00 54.58 51.59 1s7u n ASN 21 Cb 0.30 2.87 -0.17 0.00 1.24 0.00 0.00 39.78 44.02 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 -2.57 1.43 -0.09 -1.44 1.01 -1.26 -1.71 121.20 116.56 1s7u s ILE 22 Ca 0.23 -0.62 -0.12 0.00 0.00 0.00 0.00 60.65 60.14 1s7u s ILE 22 Cb -0.02 -1.30 -0.05 0.00 0.01 0.00 0.00 42.46 41.10 1s7u s ILE 22 CO 0.17 0.42 0.29 -0.22 0.00 0.00 0.00 174.94 175.61 1s7u s LEU 23 N 0.82 4.37 0.01 2.97 2.96 -0.36 -0.49 118.68 128.96 1s7u s LEU 23 Ca -0.10 0.67 0.07 0.00 -0.22 0.00 0.00 54.13 54.54 1s7u s LEU 23 Cb -0.15 -2.37 -0.03 0.00 0.50 0.00 0.00 46.19 44.14 1s7u s LEU 23 CO 0.01 0.27 -0.19 0.20 -1.32 0.00 0.00 176.35 175.32 1s7u s ASN 24 N -0.51 3.67 -0.19 3.68 0.01 0.80 -1.83 114.94 120.57 1s7u s ASN 24 Ca 0.19 -0.39 0.01 0.00 -0.71 0.00 0.00 52.86 51.95 1s7u s ASN 24 Cb -0.14 -0.59 0.04 0.00 0.41 0.00 0.00 41.25 40.96 1s7u s ASN 24 CO 0.07 0.29 -0.12 0.00 -1.51 0.00 0.00 177.10 175.83 1s7u s TYR 26 N 1.39 3.05 -0.18 0.00 5.04 0.51 -0.69 117.35 126.47 1s7u s TYR 26 Ca 0.00 -1.04 0.01 0.00 -2.44 0.00 0.00 57.07 53.59 1s7u s TYR 26 Cb -0.15 -2.15 0.02 0.00 0.35 0.00 0.00 41.96 40.02 1s7u s TYR 26 CO -0.09 -0.58 -0.19 0.08 -1.34 0.00 0.00 175.55 173.43 1s7u s VAL 27 N 1.46 2.18 0.30 3.14 1.01 -0.30 -1.40 120.40 126.79 1s7u s VAL 27 Ca 0.04 -0.90 0.02 0.00 0.00 0.00 0.00 61.98 61.14 1s7u s VAL 27 Cb -0.16 -1.92 -0.04 0.00 0.00 0.00 0.00 36.38 34.26 1s7u s VAL 27 CO -0.01 0.53 0.12 0.42 0.00 0.00 0.00 175.10 176.16 1s7u s THR 28 N 1.27 0.53 -1.51 3.92 -4.23 -0.48 -0.62 115.64 114.51 1s7u s THR 28 Ca 0.04 -2.00 -0.04 0.00 -1.18 0.00 0.00 61.69 58.51 1s7u s THR 28 Cb -0.13 -2.58 0.00 0.00 1.34 0.00 0.00 72.50 71.14 1s7u s THR 28 CO -0.11 0.00 0.53 0.00 -0.54 0.00 0.00 174.62 174.49 1s7u n GLN 29 N -0.57 -4.40 -4.24 3.99 1.13 -0.72 -1.19 117.38 111.38 1s7u n GLN 29 Ca -0.00 0.88 -0.26 0.00 -1.94 0.00 0.00 57.00 55.68 1s7u n GLN 29 Cb 0.66 -5.64 -0.08 0.00 0.11 0.00 0.00 30.24 25.28 1s7u n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 1s7u s PHE 30 N -3.14 2.77 -0.26 1.08 -0.71 -1.11 -4.13 117.98 112.48 1s7u s PHE 30 Ca 0.26 -0.17 -0.21 0.00 -1.04 0.00 0.00 56.93 55.77 1s7u s PHE 30 Cb -0.12 -1.33 0.07 0.00 -1.21 0.00 0.00 43.02 40.44 1s7u s PHE 30 CO 0.32 0.53 0.68 -1.58 -1.34 0.00 0.00 175.22 173.83 1s7u s HIS 31 N -1.81 -0.84 0.99 3.49 2.46 -0.75 -1.33 115.29 117.49 1s7u s HIS 31 Ca 0.27 1.91 -0.14 0.00 0.47 0.00 0.00 55.06 57.57 1s7u s HIS 31 Cb -0.09 0.37 0.18 0.00 -0.13 0.00 0.00 32.58 32.92 1s7u s HIS 31 CO 0.18 -0.41 1.15 -1.25 -2.47 0.00 0.00 174.74 171.94 1s7u s PRO 32 N 0.77 0.48 0.58 2.88 0.04 -1.26 -1.48 135.00 137.01 1s7u s PRO 32 Ca -0.03 0.14 0.35 0.00 0.04 0.00 0.00 61.00 61.50 1s7u s PRO 32 Cb -0.05 -1.78 1.74 0.00 0.04 0.00 0.00 34.50 34.45 1s7u s PRO 32 CO -0.06 -2.61 2.14 -1.00 0.04 0.00 0.00 177.00 175.51 1s7u h PRO 33 N -1.80 0.00 -6.54 0.56 0.13 -1.99 -3.44 132.00 118.93 1s7u h PRO 33 Ca -0.49 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.11 1s7u h PRO 33 Cb 1.31 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.47 1s7u h PRO 33 CO 0.52 0.04 0.84 -1.58 -0.23 0.00 0.00 178.00 177.60 1s7u s HIS 34 N -3.97 2.99 -0.01 1.56 2.46 -1.26 -4.99 115.29 112.06 1s7u s HIS 34 Ca -0.02 0.70 -0.27 0.00 0.47 0.00 0.00 55.06 55.94 1s7u s HIS 34 Cb 0.11 -3.83 0.06 0.00 -0.13 0.00 0.00 32.58 28.80 1s7u s HIS 34 CO 0.51 -3.06 0.60 -1.50 -2.47 0.00 0.00 174.74 168.83 1s7u s ILE 35 N 1.52 0.01 -0.15 0.89 2.07 -1.26 -4.70 121.20 119.59 1s7u s ILE 35 Ca 0.68 -0.09 0.02 0.00 -1.41 0.00 0.00 60.65 59.85 1s7u s ILE 35 Cb -0.40 -0.95 0.01 0.00 0.13 0.00 0.00 42.46 41.25 1s7u s ILE 35 CO 0.31 -0.05 -0.22 -1.61 -1.91 0.00 0.00 174.94 171.46 1s7u s GLU 36 N -1.63 3.02 -0.06 3.50 2.02 -0.64 -5.01 118.70 119.90 1s7u s GLU 36 Ca -0.09 -0.85 0.05 0.00 0.02 0.00 0.00 54.97 54.10 1s7u s GLU 36 Cb -0.01 -2.46 -0.00 0.00 0.10 0.00 0.00 34.13 31.76 1s7u s GLU 36 CO 0.06 -0.05 -0.22 0.42 0.02 0.00 0.00 175.26 175.49 1s7u s ILE 37 N 0.90 1.82 0.02 -1.63 1.01 -1.26 -1.01 121.20 121.05 1s7u s ILE 37 Ca -0.05 -0.92 0.04 0.00 0.00 0.00 0.00 60.65 59.73 1s7u s ILE 37 Cb -0.15 -1.56 -0.02 0.00 0.01 0.00 0.00 42.46 40.75 1s7u s ILE 37 CO -0.04 0.51 -0.13 -1.10 0.00 0.00 0.00 174.94 174.18 1s7u s GLN 38 N 0.06 0.96 -0.11 2.79 -0.21 -0.21 -4.99 119.66 117.96 1s7u s GLN 38 Ca -0.08 -0.62 -0.04 0.00 0.02 0.00 0.00 55.36 54.64 1s7u s GLN 38 Cb -0.14 -0.95 -0.04 0.00 1.00 0.00 0.00 33.01 32.89 1s7u s GLN 38 CO 0.04 0.25 0.04 -1.64 -2.12 0.00 0.00 175.29 171.86 1s7u s MET 39 N -0.77 3.25 -0.06 2.91 -1.94 -1.26 -0.11 119.30 121.32 1s7u s MET 39 Ca 0.03 -0.34 0.05 0.00 -1.71 0.00 0.00 55.69 53.71 1s7u s MET 39 Cb -0.07 -2.94 -0.00 0.00 2.01 0.00 0.00 34.83 33.83 1s7u s MET 39 CO 0.00 0.64 -0.20 -0.51 -0.01 0.00 0.00 175.02 174.95 1s7u s LEU 40 N -0.69 1.96 -0.25 -0.03 1.43 -0.05 -0.89 118.68 120.16 1s7u s LEU 40 Ca 0.11 -0.42 -0.07 0.00 -1.03 0.00 0.00 54.13 52.72 1s7u s LEU 40 Cb -0.12 -1.14 -0.02 0.00 0.03 0.00 0.00 46.19 44.94 1s7u s LEU 40 CO 0.02 0.17 0.05 -0.75 0.23 0.00 0.00 176.35 176.07 1s7u s LYS 41 N 0.11 3.54 -1.48 1.70 2.20 -0.02 -1.14 119.74 124.64 1s7u s LYS 41 Ca -0.08 -0.55 -0.08 0.00 -0.36 0.00 0.00 55.97 54.90 1s7u s LYS 41 Cb -0.14 -3.27 0.06 0.00 -1.51 0.00 0.00 37.83 32.97 1s7u s LYS 41 CO 0.04 -0.22 0.75 0.09 -0.36 0.00 0.00 175.35 175.65 1s7u n ASN 42 N 4.90 -2.67 0.00 1.43 3.02 0.14 -1.19 115.26 120.89 1s7u n ASN 42 Ca -0.16 -0.88 0.00 0.00 -0.03 0.00 0.00 54.58 53.50 1s7u n ASN 42 Cb 0.51 -3.53 0.00 0.00 -0.61 0.00 0.00 39.78 36.15 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 -1.68 0.69 3.67 7.41 0.00 -1.26 -5.00 105.19 109.02 1s7u n GLY 43 Ca -0.11 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.30 3.15 0.16 1.61 2.20 -0.33 -5.03 119.74 121.19 1s7u s LYS 44 Ca 0.00 -0.40 -0.31 0.00 -0.36 0.00 0.00 55.97 54.89 1s7u s LYS 44 Cb 0.00 -2.85 -0.10 0.00 -1.51 0.00 0.00 37.83 33.37 1s7u s LYS 44 CO 0.00 0.63 1.62 0.21 -0.36 0.00 0.00 175.35 177.45 1s7u s LYS 45 N -0.67 4.19 -0.24 4.03 2.20 -1.26 -0.84 119.74 127.16 1s7u s LYS 45 Ca 0.11 2.41 -0.27 0.00 -0.36 0.00 0.00 55.97 57.86 1s7u s LYS 45 Cb -0.12 -3.23 0.00 0.00 -1.51 0.00 0.00 37.83 32.98 1s7u s LYS 45 CO 0.02 -0.66 0.93 0.42 -0.36 0.00 0.00 175.35 175.70 1s7u s ILE 46 N 1.45 4.76 0.04 5.43 1.01 -0.07 -4.85 121.20 128.98 1s7u s ILE 46 Ca 0.72 1.79 -0.26 0.00 0.00 0.00 0.00 60.65 62.89 1s7u s ILE 46 Cb -0.44 -4.21 -0.17 0.00 0.01 0.00 0.00 42.46 37.65 1s7u s ILE 46 CO 0.32 -0.12 1.47 1.55 0.00 0.00 0.00 174.94 178.15 1s7u h PRO 47 N 7.57 -0.32 -4.36 2.79 0.13 -1.92 -3.39 132.00 132.51 1s7u h PRO 47 Ca -0.21 0.02 -0.74 0.00 -0.87 0.00 0.00 66.00 64.20 1s7u h PRO 47 Cb 1.08 0.07 -0.22 0.00 0.13 0.00 0.00 31.00 32.06 1s7u h PRO 47 CO 0.92 -0.08 0.21 0.21 -0.23 0.00 0.00 178.00 179.04 1s7u s LYS 48 N -5.35 3.36 -0.15 0.86 2.36 -1.26 -4.99 119.74 114.58 1s7u s LYS 48 Ca -0.15 -1.89 0.01 0.00 -2.55 0.00 0.00 55.97 51.39 1s7u s LYS 48 Cb 0.03 -4.46 0.00 0.00 -1.05 0.00 0.00 37.83 32.35 1s7u s LYS 48 CO 0.61 -1.47 -0.17 0.08 1.55 0.00 0.00 175.35 175.95 1s7u s VAL 49 N 1.59 2.51 0.19 4.02 1.01 -1.26 -4.69 120.40 123.77 1s7u s VAL 49 Ca 0.17 -0.83 -0.25 0.00 0.00 0.00 0.00 61.98 61.08 1s7u s VAL 49 Cb -0.16 -2.04 -0.08 0.00 0.00 0.00 0.00 36.38 34.10 1s7u s VAL 49 CO -0.03 0.52 0.80 -1.61 0.00 0.00 0.00 175.10 174.78 1s7u s GLU 50 N 0.78 4.54 -0.10 2.72 0.41 0.04 -4.93 118.70 122.17 1s7u s GLU 50 Ca -0.06 1.15 0.01 0.00 -0.41 0.00 0.00 54.97 55.66 1s7u s GLU 50 Cb -0.15 -3.16 0.02 0.00 -1.78 0.00 0.00 34.13 29.05 1s7u s GLU 50 CO 0.00 0.52 -0.10 1.41 -0.49 0.00 0.00 175.26 176.60 1s7u s MET 51 N -1.36 1.64 0.84 1.61 1.75 -1.26 -1.51 119.30 121.01 1s7u s MET 51 Ca 0.38 -0.33 -0.10 0.00 -1.25 0.00 0.00 55.69 54.39 1s7u s MET 51 Cb -0.22 -1.55 0.10 0.00 2.84 0.00 0.00 34.83 35.99 1s7u s MET 51 CO 0.26 -0.16 1.11 -1.54 -0.65 0.00 0.00 175.02 174.04 1s7u s SER 52 N 1.30 3.79 0.80 1.11 1.04 -0.39 -5.02 113.70 116.33 1s7u s SER 52 Ca -0.02 1.90 -0.11 0.00 0.48 0.00 0.00 55.95 58.20 1s7u s SER 52 Cb -0.14 -2.50 0.07 0.00 0.10 0.00 0.00 66.02 63.55 1s7u s SER 52 CO -0.04 -2.50 1.09 -1.81 0.98 0.00 0.00 173.24 170.96 1s7u s ASP 53 N -3.14 4.42 0.06 7.02 1.01 -1.26 -4.78 116.67 120.01 1s7u s ASP 53 Ca 0.63 1.49 -0.31 0.00 0.71 0.00 0.00 52.55 55.07 1s7u s ASP 53 Cb -0.19 -2.23 -0.06 0.00 1.01 0.00 0.00 42.92 41.44 1s7u s ASP 53 CO 0.57 -2.04 1.33 0.00 0.21 0.00 0.00 175.17 175.24 1s7u s MET 54 N -5.04 4.34 0.18 8.23 0.23 -1.26 -4.83 119.30 121.14 1s7u s MET 54 Ca 0.61 1.94 0.03 0.00 -1.03 0.00 0.00 55.69 57.24 1s7u s MET 54 Cb -0.16 -3.38 -0.05 0.00 -1.53 0.00 0.00 34.83 29.72 1s7u s MET 54 CO 0.55 -0.43 -0.03 -1.12 -2.03 0.00 0.00 175.02 171.96 1s7u s SER 55 N 1.32 1.56 0.12 -1.18 0.01 -1.17 -5.05 113.70 109.32 1s7u s SER 55 Ca 0.62 -1.13 0.04 0.00 1.31 0.00 0.00 55.95 56.79 1s7u s SER 55 Cb -0.33 0.05 -0.04 0.00 0.21 0.00 0.00 66.02 65.91 1s7u s SER 55 CO 0.29 -0.48 -0.10 0.72 0.41 0.00 0.00 173.24 174.08 1s7u s PHE 56 N -3.49 1.15 0.53 2.43 -0.12 -1.26 -1.36 117.98 115.86 1s7u s PHE 56 Ca 0.23 -0.74 0.05 0.00 -0.05 0.00 0.00 56.93 56.42 1s7u s PHE 56 Cb 0.05 -0.61 0.05 0.00 -0.63 0.00 0.00 43.02 41.88 1s7u s PHE 56 CO 0.04 0.02 0.73 -1.12 -0.05 0.00 0.00 175.22 174.84 1s7u s SER 57 N -2.90 5.26 0.28 1.98 0.01 -0.18 -4.94 113.70 113.21 1s7u s SER 57 Ca 0.12 -0.40 0.23 0.00 1.31 0.00 0.00 55.95 57.21 1s7u s SER 57 Cb 0.01 -0.42 1.04 0.00 0.21 0.00 0.00 66.02 66.86 1s7u s SER 57 CO -0.00 -1.14 1.68 2.29 0.41 0.00 0.00 173.24 176.48 1s7u n LYS 58 N -2.20 0.17 -0.21 12.44 2.85 -1.26 -0.49 118.16 129.46 1s7u n LYS 58 Ca 0.11 0.50 0.06 0.00 -1.05 0.00 0.00 58.31 57.93 1s7u n LYS 58 Cb 0.60 -1.90 0.17 0.00 -0.65 0.00 0.00 35.03 33.25 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 -2.23 2.16 0.00 -5.58 5.68 -1.26 -4.94 116.55 110.38 1s7u n ASP 59 Ca 0.01 -2.03 0.00 0.00 -0.50 0.00 0.00 54.79 52.26 1s7u n ASP 59 Cb 0.16 -0.28 0.00 0.00 -1.14 0.00 0.00 41.12 39.86 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 0.61 0.00 -2.50 2.11 7.02 0.36 -5.03 117.44 120.01 1s7u n TRP 60 Ca 0.13 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.27 1s7u n TRP 60 Cb 0.35 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 29.21 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 -2.56 6.29 0.34 -0.99 1.04 -1.26 -4.64 113.70 111.93 1s7u s SER 61 Ca 0.00 1.98 -0.04 0.00 0.48 0.00 0.00 55.95 58.36 1s7u s SER 61 Cb 0.00 -2.57 -0.05 0.00 0.10 0.00 0.00 66.02 63.51 1s7u s SER 61 CO 0.00 -0.82 0.61 -0.36 0.98 0.00 0.00 173.24 173.65 1s7u s PHE 62 N -1.92 3.50 0.02 5.02 0.40 -0.44 -1.01 117.98 123.54 1s7u s PHE 62 Ca 0.67 0.64 -0.09 0.00 -0.60 0.00 0.00 56.93 57.55 1s7u s PHE 62 Cb -0.18 -2.12 0.00 0.00 0.51 0.00 0.00 43.02 41.23 1s7u s PHE 62 CO 0.21 0.06 0.18 1.52 0.70 0.00 0.00 175.22 177.90 1s7u s TYR 63 N -2.27 0.03 -0.05 0.36 1.13 -0.46 -1.76 117.35 114.32 1s7u s TYR 63 Ca 0.44 -0.17 -0.09 0.00 -1.41 0.00 0.00 57.07 55.84 1s7u s TYR 63 Cb -0.10 -0.03 0.02 0.00 -1.10 0.00 0.00 41.96 40.75 1s7u s TYR 63 CO 0.34 -0.37 0.23 0.42 -2.51 0.00 0.00 175.55 173.65 1s7u s ILE 64 N -1.99 0.03 -0.21 -3.49 1.01 0.21 -3.07 121.20 113.70 1s7u s ILE 64 Ca -0.10 -0.26 -0.03 0.00 0.00 0.00 0.00 60.65 60.26 1s7u s ILE 64 Cb -0.04 -0.41 -0.01 0.00 0.01 0.00 0.00 42.46 42.01 1s7u s ILE 64 CO -0.01 -0.14 -0.06 -0.22 0.00 0.00 0.00 174.94 174.51 1s7u s LEU 65 N -0.51 2.85 0.00 2.97 2.96 -1.26 -1.15 118.68 124.54 1s7u s LEU 65 Ca -0.06 -0.40 0.01 0.00 -0.22 0.00 0.00 54.13 53.46 1s7u s LEU 65 Cb -0.04 -1.72 -0.04 0.00 0.50 0.00 0.00 46.19 44.90 1s7u s LEU 65 CO 0.01 -0.00 0.05 0.00 -1.32 0.00 0.00 176.35 175.09 1s7u s ALA 66 N 1.37 3.48 0.21 5.97 0.00 0.14 -1.26 121.76 131.66 1s7u s ALA 66 Ca 0.05 -0.91 -0.16 0.00 0.00 0.00 0.00 51.96 50.93 1s7u s ALA 66 Cb -0.14 -1.48 0.02 0.00 0.00 0.00 0.00 23.12 21.51 1s7u s ALA 66 CO -0.03 0.68 0.51 -3.38 0.00 0.00 0.00 175.76 173.54 1s7u s HIS 67 N -1.17 0.01 0.00 0.00 -3.43 -0.57 -0.50 115.29 109.63 1s7u s HIS 67 Ca 0.22 -0.36 -0.29 0.00 -0.80 0.00 0.00 55.06 53.83 1s7u s HIS 67 Cb -0.12 0.35 0.07 0.00 -1.43 0.00 0.00 32.58 31.45 1s7u s HIS 67 CO 0.13 -0.94 0.68 -0.08 -2.00 0.00 0.00 174.74 172.53 1s7u s THR 68 N -3.91 0.00 0.33 -5.38 -1.32 -0.76 -0.78 115.64 103.82 1s7u s THR 68 Ca 0.12 0.00 -0.28 0.00 -1.21 0.00 0.00 61.69 60.33 1s7u s THR 68 Cb -0.01 -1.00 -0.09 0.00 -1.51 0.00 0.00 72.50 69.89 1s7u s THR 68 CO 0.00 0.00 1.16 -1.61 -2.21 0.00 0.00 174.62 171.96 1s7u s GLU 69 N -1.92 4.40 0.11 7.08 2.02 -1.26 -1.23 118.70 127.89 1s7u s GLU 69 Ca -0.07 1.88 -0.15 0.00 0.02 0.00 0.00 54.97 56.66 1s7u s GLU 69 Cb -0.00 -2.99 0.03 0.00 0.10 0.00 0.00 34.13 31.27 1s7u s GLU 69 CO 0.03 -0.04 0.36 -0.59 0.02 0.00 0.00 175.26 175.04 1s7u s PHE 70 N -1.26 -0.14 -0.39 1.61 -0.71 -0.69 -4.84 117.98 111.56 1s7u s PHE 70 Ca 0.50 -0.17 0.02 0.00 -1.04 0.00 0.00 56.93 56.23 1s7u s PHE 70 Cb -0.33 0.19 0.12 0.00 -1.21 0.00 0.00 43.02 41.79 1s7u s PHE 70 CO 0.42 -0.65 0.16 0.99 -1.34 0.00 0.00 175.22 174.80 1s7u s THR 71 N -3.64 1.56 0.57 -4.49 2.01 -1.26 -0.51 115.64 109.88 1s7u s THR 71 Ca 0.02 -2.26 -0.21 0.00 0.31 0.00 0.00 61.69 59.55 1s7u s THR 71 Cb 0.02 -2.13 -0.04 0.00 0.01 0.00 0.00 72.50 70.36 1s7u s THR 71 CO -0.11 -0.76 1.31 -2.16 -0.69 0.00 0.00 174.62 172.21 1s7u s PRO 72 N 0.76 3.03 0.43 4.92 0.04 -1.26 -4.78 135.00 138.14 1s7u s PRO 72 Ca 0.14 2.10 0.03 0.00 0.04 0.00 0.00 61.00 63.31 1s7u s PRO 72 Cb -0.21 -2.13 -0.01 0.00 0.04 0.00 0.00 34.50 32.18 1s7u s PRO 72 CO -0.09 -1.23 0.10 0.25 0.04 0.00 0.00 177.00 176.07 1s7u n THR 73 N -1.26 0.00 0.21 1.26 -2.24 -1.26 -1.51 114.28 109.48 1s7u n THR 73 Ca 0.12 -2.35 0.05 0.00 -2.27 0.00 0.00 64.05 59.59 1s7u n THR 73 Cb 0.47 0.73 0.48 0.00 -2.10 0.00 0.00 70.33 69.91 1s7u n THR 73 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 1s7u h GLU 74 N 0.00 0.02 0.00 -0.78 3.07 -1.98 -3.36 114.58 111.55 1s7u h GLU 74 Ca -0.34 -0.00 -0.17 0.00 -0.50 0.00 0.00 59.36 58.34 1s7u h GLU 74 Cb 1.22 -0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 29.09 1s7u h GLU 74 CO 0.56 0.21 -1.65 2.41 -1.40 0.00 0.00 179.01 179.14 1s7u n THR 75 N -4.30 0.65 -1.80 1.13 -1.04 -1.26 -4.98 114.28 102.68 1s7u n THR 75 Ca -0.02 -0.35 -0.42 0.00 -2.04 0.00 0.00 64.05 61.22 1s7u n THR 75 Cb 0.26 -0.81 -0.03 0.00 -1.82 0.00 0.00 70.33 67.93 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 -4.48 6.49 -0.08 8.00 1.01 -1.26 -4.98 116.67 121.37 1s7u s ASP 76 Ca -0.08 2.68 -0.16 0.00 0.71 0.00 0.00 52.55 55.70 1s7u s ASP 76 Cb 0.03 -2.57 -0.05 0.00 1.01 0.00 0.00 42.92 41.34 1s7u s ASP 76 CO 0.34 -0.95 0.41 0.42 0.21 0.00 0.00 175.17 175.60 1s7u s THR 77 N 2.35 5.14 0.19 -1.27 -4.23 -1.26 -4.79 115.64 111.78 1s7u s THR 77 Ca 0.77 0.82 0.09 0.00 -1.18 0.00 0.00 61.69 62.19 1s7u s THR 77 Cb -0.44 -3.73 -0.04 0.00 1.34 0.00 0.00 72.50 69.62 1s7u s THR 77 CO 0.34 0.45 -0.09 -0.31 -0.54 0.00 0.00 174.62 174.47 1s7u s TYR 78 N -0.15 2.62 0.24 3.99 1.51 -1.26 -0.68 117.35 123.62 1s7u s TYR 78 Ca 0.23 -0.23 -0.18 0.00 -1.01 0.00 0.00 57.07 55.89 1s7u s TYR 78 Cb -0.15 -1.27 0.02 0.00 -0.11 0.00 0.00 41.96 40.45 1s7u s TYR 78 CO 0.10 0.53 0.59 0.00 -1.11 0.00 0.00 175.55 175.66 1s7u s ALA 79 N -1.79 -0.88 -0.04 3.71 0.00 -0.29 -1.43 121.76 121.03 1s7u s ALA 79 Ca 0.26 -0.41 0.02 0.00 0.00 0.00 0.00 51.96 51.83 1s7u s ALA 79 Cb -0.08 0.91 0.01 0.00 0.00 0.00 0.00 23.12 23.96 1s7u s ALA 79 CO 0.16 -0.91 -0.10 0.00 0.00 0.00 0.00 175.76 174.91 1s7u s ARG 81 N 0.46 2.24 -0.13 0.00 3.52 0.84 -1.39 118.95 124.49 1s7u s ARG 81 Ca -0.08 -0.60 0.02 0.00 -0.13 0.00 0.00 55.73 54.93 1s7u s ARG 81 Cb -0.12 -2.15 -0.00 0.00 -1.56 0.00 0.00 34.95 31.12 1s7u s ARG 81 CO 0.02 -0.27 -0.18 0.08 -0.81 0.00 0.00 175.30 174.13 1s7u s VAL 82 N 1.48 2.50 -0.08 7.11 1.01 -0.07 -1.04 120.40 131.31 1s7u s VAL 82 Ca 0.04 -0.85 0.01 0.00 0.00 0.00 0.00 61.98 61.18 1s7u s VAL 82 Cb -0.13 -2.02 -0.03 0.00 0.00 0.00 0.00 36.38 34.20 1s7u s VAL 82 CO -0.10 0.54 -0.09 -0.75 0.00 0.00 0.00 175.10 174.69 1s7u s LYS 83 N 0.54 2.88 -0.09 2.72 2.20 -0.18 -1.31 119.74 126.51 1s7u s LYS 83 Ca -0.11 -0.59 -0.30 0.00 -0.36 0.00 0.00 55.97 54.60 1s7u s LYS 83 Cb -0.16 -2.59 0.08 0.00 -1.51 0.00 0.00 37.83 33.65 1s7u s LYS 83 CO 0.04 0.55 0.74 -1.58 -0.36 0.00 0.00 175.35 174.74 1s7u s HIS 84 N -0.51 -0.62 0.39 4.03 2.46 -1.26 -1.61 115.29 118.17 1s7u s HIS 84 Ca 0.07 1.10 0.22 0.00 0.47 0.00 0.00 55.06 56.92 1s7u s HIS 84 Cb -0.12 0.41 1.19 0.00 -0.13 0.00 0.00 32.58 33.93 1s7u s HIS 84 CO 0.02 -0.54 1.99 -0.44 -2.47 0.00 0.00 174.74 173.30 1s7u h ASP 85 N 3.07 0.00 0.04 9.88 3.32 -1.93 -0.86 116.42 129.94 1s7u h ASP 85 Ca -0.26 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.79 1s7u h ASP 85 Cb 1.15 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.70 1s7u h ASP 85 CO 0.35 0.19 0.00 0.77 -1.72 0.00 0.00 179.24 178.83 1s7u h SER 86 N 0.00 0.00 -3.96 6.45 4.64 -1.88 -3.42 113.55 115.37 1s7u h SER 86 Ca -0.00 0.00 -0.64 0.00 -0.47 0.00 0.00 61.79 60.67 1s7u h SER 86 Cb 0.42 0.00 -0.31 0.00 -0.31 0.00 0.00 62.40 62.20 1s7u h SER 86 CO 0.02 0.00 -0.87 -0.04 -0.87 0.00 0.00 176.83 175.08 1s7u s MET 87 N -3.60 2.28 0.29 4.77 -1.94 -0.33 -4.92 119.30 115.85 1s7u s MET 87 Ca -0.02 -0.80 0.02 0.00 -1.71 0.00 0.00 55.69 53.18 1s7u s MET 87 Cb 0.07 -1.94 0.44 0.00 2.01 0.00 0.00 34.83 35.41 1s7u s MET 87 CO 0.23 0.33 1.76 0.00 -0.01 0.00 0.00 175.02 177.33 1s7u h ALA 88 N 6.14 1.16 -2.90 3.03 0.00 -1.83 -3.43 119.26 121.43 1s7u h ALA 88 Ca -0.32 -0.30 -0.55 0.00 0.00 0.00 0.00 54.91 53.74 1s7u h ALA 88 Cb 1.18 -0.14 -0.18 0.00 0.00 0.00 0.00 17.79 18.65 1s7u h ALA 88 CO 0.47 0.53 -0.79 -1.21 0.00 0.00 0.00 179.25 178.26 1s7u s GLU 89 N -4.66 1.34 0.41 0.00 0.41 -1.26 -5.10 118.70 109.85 1s7u s GLU 89 Ca -0.07 -1.46 -0.25 0.00 -0.41 0.00 0.00 54.97 52.78 1s7u s GLU 89 Cb 0.14 -1.44 -0.10 0.00 -1.78 0.00 0.00 34.13 30.95 1s7u s GLU 89 CO 0.79 0.29 1.13 -2.30 -0.49 0.00 0.00 175.26 174.68 1s7u n PRO 90 N 0.21 1.60 -4.13 0.39 -0.02 -1.26 -4.85 135.00 126.94 1s7u n PRO 90 Ca -0.12 0.57 -0.35 0.00 -2.02 0.00 0.00 63.50 61.58 1s7u n PRO 90 Cb 0.57 -2.18 -0.12 0.00 -0.02 0.00 0.00 33.50 31.75 1s7u n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1s7u s LYS 91 N -2.07 3.73 -0.15 -0.52 2.47 -0.43 -4.94 119.74 117.84 1s7u s LYS 91 Ca 0.62 -0.47 -0.03 0.00 -1.56 0.00 0.00 55.97 54.53 1s7u s LYS 91 Cb -0.54 -3.09 -0.02 0.00 -1.46 0.00 0.00 37.83 32.71 1s7u s LYS 91 CO 0.57 0.13 -0.06 0.99 0.16 0.00 0.00 175.35 177.14 1s7u s THR 92 N 0.70 3.66 -0.05 3.43 2.01 -1.26 -0.89 115.64 123.24 1s7u s THR 92 Ca 0.01 -0.44 0.04 0.00 0.31 0.00 0.00 61.69 61.60 1s7u s THR 92 Cb -0.14 -2.59 0.00 0.00 0.01 0.00 0.00 72.50 69.79 1s7u s THR 92 CO 0.02 0.50 -0.16 0.54 -0.69 0.00 0.00 174.62 174.83 1s7u s VAL 93 N 0.33 1.38 0.16 3.82 0.11 -0.48 -4.97 120.40 120.75 1s7u s VAL 93 Ca -0.06 -0.67 -0.16 0.00 -2.93 0.00 0.00 61.98 58.16 1s7u s VAL 93 Cb -0.15 -1.21 -0.07 0.00 -1.53 0.00 0.00 36.38 33.42 1s7u s VAL 93 CO 0.04 0.40 0.59 -0.31 -3.33 0.00 0.00 175.10 172.49 1s7u s TYR 94 N 0.23 3.63 0.07 1.54 2.02 -1.26 -0.89 117.35 122.69 1s7u s TYR 94 Ca -0.08 1.16 -0.31 0.00 -0.37 0.00 0.00 57.07 57.48 1s7u s TYR 94 Cb -0.13 -2.44 -0.08 0.00 -0.40 0.00 0.00 41.96 38.91 1s7u s TYR 94 CO 0.03 0.42 1.64 -0.46 -1.57 0.00 0.00 175.55 175.61 1s7u s TRP 95 N -1.45 2.46 -0.30 2.71 -0.00 -0.51 -4.84 118.94 117.01 1s7u s TRP 95 Ca 0.38 0.35 -0.02 0.00 -0.00 0.00 0.00 56.10 56.81 1s7u s TRP 95 Cb -0.16 -3.95 0.05 0.00 -0.00 0.00 0.00 33.47 29.41 1s7u s TRP 95 CO 0.20 -3.80 0.00 0.34 -0.00 0.00 0.00 176.95 173.69 1s7u s ASP 96 N 2.33 4.90 0.55 5.86 -1.08 -1.26 -4.78 116.67 123.18 1s7u s ASP 96 Ca 0.73 -1.24 0.36 0.00 -0.52 0.00 0.00 52.55 51.89 1s7u s ASP 96 Cb -0.40 -1.72 1.83 0.00 -1.46 0.00 0.00 42.92 41.17 1s7u s ASP 96 CO 0.32 -0.26 2.10 0.08 0.52 0.00 0.00 175.17 177.93 1s7u h ARG 97 N 8.02 0.00 -0.44 4.34 0.11 -1.94 -1.51 114.38 122.95 1s7u h ARG 97 Ca -0.22 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.86 1s7u h ARG 97 Cb 1.07 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.15 1s7u h ARG 97 CO 0.54 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.36 1s7u n ASP 98 N -2.87 2.23 0.00 0.08 8.00 -1.26 -4.85 116.55 117.88 1s7u n ASP 98 Ca -0.01 -2.08 0.00 0.00 0.71 0.00 0.00 54.79 53.41 1s7u n ASP 98 Cb 0.14 -0.31 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 0.23 -0.39 0.00 0.00 177.20 177.04