#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 4.24 -0.14 0.38 -0.21 -1.26 -4.66 119.66 118.01 1s7u s GLN 2 Ca 0.00 2.27 -0.01 0.00 0.02 0.00 0.00 55.36 57.63 1s7u s GLN 2 Cb 0.00 -3.27 -0.02 0.00 1.00 0.00 0.00 33.01 30.72 1s7u s GLN 2 CO 0.00 -0.58 -0.10 0.15 -2.12 0.00 0.00 175.29 172.64 1s7u s LYS 3 N 1.44 3.48 0.07 2.91 1.02 -0.56 -4.93 119.74 123.18 1s7u s LYS 3 Ca 0.69 -0.63 -0.27 0.00 0.02 0.00 0.00 55.97 55.78 1s7u s LYS 3 Cb -0.41 -2.73 -0.06 0.00 -0.52 0.00 0.00 37.83 34.12 1s7u s LYS 3 CO 0.31 0.23 0.86 0.95 -0.92 0.00 0.00 175.35 176.78 1s7u s THR 4 N 0.34 4.63 0.24 2.17 -4.23 -1.26 -2.18 115.64 115.35 1s7u s THR 4 Ca -0.08 1.84 -0.31 0.00 -1.18 0.00 0.00 61.69 61.96 1s7u s THR 4 Cb -0.15 -4.22 -0.11 0.00 1.34 0.00 0.00 72.50 69.36 1s7u s THR 4 CO 0.05 0.34 1.59 -2.16 -0.54 0.00 0.00 174.62 173.89 1s7u s PRO 5 N -0.01 4.17 -0.12 3.99 0.04 -1.26 -4.61 135.00 137.19 1s7u s PRO 5 Ca 0.43 2.49 -0.13 0.00 0.04 0.00 0.00 61.00 63.83 1s7u s PRO 5 Cb -0.22 -3.07 -0.05 0.00 0.04 0.00 0.00 34.50 31.20 1s7u s PRO 5 CO 0.26 -0.61 0.30 -0.65 0.04 0.00 0.00 177.00 176.34 1s7u s GLN 6 N 0.18 4.08 -0.04 4.56 -1.52 -0.58 -4.94 119.66 121.39 1s7u s GLN 6 Ca 0.66 0.14 0.04 0.00 -1.95 0.00 0.00 55.36 54.25 1s7u s GLN 6 Cb -0.46 -3.35 -0.00 0.00 -0.22 0.00 0.00 33.01 28.97 1s7u s GLN 6 CO 0.41 0.40 -0.15 0.42 -0.25 0.00 0.00 175.29 176.12 1s7u s ILE 7 N -0.05 1.26 -0.07 1.08 1.01 -1.26 -1.18 121.20 122.00 1s7u s ILE 7 Ca 0.18 -0.62 0.02 0.00 0.00 0.00 0.00 60.65 60.23 1s7u s ILE 7 Cb -0.14 -1.09 0.01 0.00 0.01 0.00 0.00 42.46 41.26 1s7u s ILE 7 CO 0.06 0.37 -0.12 -1.10 0.00 0.00 0.00 174.94 174.15 1s7u s GLN 8 N 0.07 1.68 -0.15 2.79 -0.21 -0.56 -5.01 119.66 118.28 1s7u s GLN 8 Ca -0.03 -0.40 -0.01 0.00 0.02 0.00 0.00 55.36 54.93 1s7u s GLN 8 Cb -0.11 -1.40 -0.02 0.00 1.00 0.00 0.00 33.01 32.49 1s7u s GLN 8 CO 0.02 0.02 -0.10 0.08 -2.12 0.00 0.00 175.29 173.18 1s7u s VAL 9 N 0.70 3.27 -0.12 1.09 1.01 -1.26 -1.42 120.40 123.67 1s7u s VAL 9 Ca -0.14 -0.57 -0.30 0.00 0.00 0.00 0.00 61.98 60.97 1s7u s VAL 9 Cb -0.16 -2.40 0.12 0.00 0.00 0.00 0.00 36.38 33.94 1s7u s VAL 9 CO 0.03 0.50 0.97 -0.72 0.00 0.00 0.00 175.10 175.89 1s7u s TYR 10 N 0.52 -0.35 0.34 5.22 1.13 -0.98 -4.45 117.35 118.77 1s7u s TYR 10 Ca -0.07 0.49 -0.13 0.00 -1.41 0.00 0.00 57.07 55.95 1s7u s TYR 10 Cb -0.15 0.48 -0.08 0.00 -1.10 0.00 0.00 41.96 41.10 1s7u s TYR 10 CO 0.04 -0.39 0.73 -1.54 -2.51 0.00 0.00 175.55 171.87 1s7u s SER 11 N -1.55 6.69 0.08 -0.18 1.04 -1.26 -0.32 113.70 118.20 1s7u s SER 11 Ca 0.01 1.21 -0.22 0.00 0.48 0.00 0.00 55.95 57.42 1s7u s SER 11 Cb -0.01 -2.35 -0.13 0.00 0.10 0.00 0.00 66.02 63.64 1s7u s SER 11 CO -0.02 -0.25 1.64 -0.09 0.98 0.00 0.00 173.24 175.51 1s7u h ARG 12 N 2.00 0.12 -6.20 4.02 2.43 -1.55 -3.45 114.38 111.75 1s7u h ARG 12 Ca -0.48 -0.02 -0.52 0.00 -0.81 0.00 0.00 59.98 58.16 1s7u h ARG 12 Cb 1.18 -0.02 -0.06 0.00 -0.42 0.00 0.00 29.97 30.65 1s7u h ARG 12 CO 0.65 0.20 -0.55 -1.01 -1.51 0.00 0.00 179.97 177.75 1s7u s HIS 13 N -5.71 3.01 -0.02 2.20 3.76 -1.26 -5.06 115.29 112.20 1s7u s HIS 13 Ca -0.14 -0.14 -0.36 0.00 -0.15 0.00 0.00 55.06 54.27 1s7u s HIS 13 Cb 0.06 -1.35 -0.15 0.00 1.11 0.00 0.00 32.58 32.25 1s7u s HIS 13 CO 0.68 0.55 1.61 -2.30 -0.85 0.00 0.00 174.74 174.43 1s7u n PRO 14 N -1.11 1.63 -2.42 8.40 -0.02 -1.26 -4.90 135.00 135.32 1s7u n PRO 14 Ca -0.07 0.59 -0.41 0.00 -2.02 0.00 0.00 63.50 61.58 1s7u n PRO 14 Cb 0.58 -2.32 -0.03 0.00 -0.02 0.00 0.00 33.50 31.71 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 2.10 4.49 -0.11 0.52 0.04 -1.26 -5.04 135.00 135.75 1s7u s PRO 15 Ca 0.88 1.80 -0.05 0.00 0.04 0.00 0.00 61.00 63.67 1s7u s PRO 15 Cb -0.85 -3.29 0.05 0.00 0.04 0.00 0.00 34.50 30.45 1s7u s PRO 15 CO 0.50 -0.11 0.23 -2.00 0.04 0.00 0.00 177.00 175.66 1s7u s GLU 16 N 0.22 0.15 0.51 4.56 2.12 -1.26 -5.15 118.70 119.86 1s7u s GLU 16 Ca 0.54 0.60 -0.23 0.00 0.36 0.00 0.00 54.97 56.24 1s7u s GLU 16 Cb -0.31 -0.11 -0.06 0.00 0.26 0.00 0.00 34.13 33.91 1s7u s GLU 16 CO 0.33 -0.22 1.33 -0.80 -0.54 0.00 0.00 175.26 175.36 1s7u s ASN 17 N 1.79 5.53 0.00 -1.70 0.01 -1.26 -2.45 114.94 116.86 1s7u s ASN 17 Ca -0.04 2.70 0.00 0.00 -0.71 0.00 0.00 52.86 54.81 1s7u s ASN 17 Cb -0.11 -2.63 0.00 0.00 0.41 0.00 0.00 41.25 38.91 1s7u s ASN 17 CO -0.08 -1.39 0.00 0.61 -1.51 0.00 0.00 177.10 174.73 1s7u n GLY 18 N 0.66 1.52 3.22 0.66 0.00 -0.56 -4.99 105.19 105.70 1s7u n GLY 18 Ca 0.09 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.10 3.18 0.40 1.61 2.20 -1.02 -4.97 119.74 121.04 1s7u s LYS 19 Ca 0.00 -0.73 -0.25 0.00 -0.36 0.00 0.00 55.97 54.63 1s7u s LYS 19 Cb 0.00 -2.80 -0.11 0.00 -1.51 0.00 0.00 37.83 33.41 1s7u s LYS 19 CO 0.00 -0.21 1.12 -2.30 -0.36 0.00 0.00 175.35 173.61 1s7u n PRO 20 N 4.71 1.61 -3.85 4.03 -0.02 -1.26 -4.14 135.00 136.08 1s7u n PRO 20 Ca -0.19 0.57 -0.11 0.00 -2.02 0.00 0.00 63.50 61.75 1s7u n PRO 20 Cb 0.50 -2.16 0.00 0.00 -0.02 0.00 0.00 33.50 31.82 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 0.50 -1.90 -4.13 2.55 2.85 0.84 -4.98 115.26 110.99 1s7u n ASN 21 Ca 0.08 -2.72 -0.27 0.00 -0.11 0.00 0.00 54.58 51.56 1s7u n ASN 21 Cb 0.38 3.28 -0.16 0.00 1.24 0.00 0.00 39.78 44.52 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 -2.41 1.50 -0.13 -1.44 1.01 -1.26 -1.57 121.20 116.90 1s7u s ILE 22 Ca 0.21 -0.73 -0.06 0.00 0.00 0.00 0.00 60.65 60.08 1s7u s ILE 22 Cb -0.03 -1.31 -0.04 0.00 0.01 0.00 0.00 42.46 41.09 1s7u s ILE 22 CO 0.16 0.43 0.08 -0.22 0.00 0.00 0.00 174.94 175.39 1s7u s LEU 23 N 0.28 3.99 0.06 2.97 2.96 -0.46 -1.26 118.68 127.22 1s7u s LEU 23 Ca -0.10 0.25 0.06 0.00 -0.22 0.00 0.00 54.13 54.11 1s7u s LEU 23 Cb -0.14 -1.97 -0.04 0.00 0.50 0.00 0.00 46.19 44.54 1s7u s LEU 23 CO 0.04 0.32 -0.08 0.20 -1.32 0.00 0.00 176.35 175.51 1s7u s ASN 24 N -0.49 4.51 -0.28 3.68 0.01 0.56 -1.55 114.94 121.38 1s7u s ASN 24 Ca 0.11 -0.28 0.01 0.00 -0.71 0.00 0.00 52.86 51.98 1s7u s ASN 24 Cb -0.12 -0.95 0.08 0.00 0.41 0.00 0.00 41.25 40.68 1s7u s ASN 24 CO 0.02 0.22 0.02 0.00 -1.51 0.00 0.00 177.10 175.85 1s7u s TYR 26 N 1.39 3.22 -0.20 0.00 5.04 -0.51 -0.92 117.35 125.36 1s7u s TYR 26 Ca 0.03 0.09 -0.02 0.00 -2.44 0.00 0.00 57.07 54.73 1s7u s TYR 26 Cb -0.18 -2.65 0.00 0.00 0.35 0.00 0.00 41.96 39.48 1s7u s TYR 26 CO -0.13 -0.38 -0.10 0.08 -1.34 0.00 0.00 175.55 173.68 1s7u s VAL 27 N 2.03 2.90 0.25 3.14 1.01 0.25 -1.49 120.40 128.49 1s7u s VAL 27 Ca 0.12 -0.66 0.05 0.00 0.00 0.00 0.00 61.98 61.50 1s7u s VAL 27 Cb -0.16 -2.29 -0.05 0.00 0.00 0.00 0.00 36.38 33.88 1s7u s VAL 27 CO 0.11 0.47 -0.02 0.42 0.00 0.00 0.00 175.10 176.08 1s7u s THR 28 N 1.36 1.30 -0.95 3.92 -4.23 -0.33 -0.50 115.64 116.21 1s7u s THR 28 Ca 0.05 -2.07 -0.01 0.00 -1.18 0.00 0.00 61.69 58.48 1s7u s THR 28 Cb -0.14 -2.40 0.00 0.00 1.34 0.00 0.00 72.50 71.30 1s7u s THR 28 CO -0.06 -0.31 0.08 1.67 -0.54 0.00 0.00 174.62 175.46 1s7u n GLN 29 N -0.50 -1.32 -4.26 3.99 -0.06 0.11 -1.53 117.38 113.81 1s7u n GLN 29 Ca -0.05 0.54 -0.23 0.00 -2.00 0.00 0.00 57.00 55.26 1s7u n GLN 29 Cb 0.64 -4.64 -0.07 0.00 -4.06 0.00 0.00 30.24 22.10 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 -2.64 2.67 -0.28 3.69 -0.71 -1.18 -4.28 117.98 115.25 1s7u s PHE 30 Ca 0.04 -0.28 -0.22 0.00 -1.04 0.00 0.00 56.93 55.42 1s7u s PHE 30 Cb -0.02 -1.32 0.11 0.00 -1.21 0.00 0.00 43.02 40.59 1s7u s PHE 30 CO 0.05 0.55 0.93 -1.58 -1.34 0.00 0.00 175.22 173.82 1s7u s HIS 31 N -2.37 -0.62 1.04 3.49 2.46 -0.92 -2.45 115.29 115.90 1s7u s HIS 31 Ca 0.33 1.41 -0.16 0.00 0.47 0.00 0.00 55.06 57.11 1s7u s HIS 31 Cb -0.05 0.38 0.21 0.00 -0.13 0.00 0.00 32.58 32.99 1s7u s HIS 31 CO 0.20 -0.30 1.18 -1.25 -2.47 0.00 0.00 174.74 172.10 1s7u s PRO 32 N 0.66 0.10 0.19 2.88 0.04 -1.26 -1.49 135.00 136.11 1s7u s PRO 32 Ca -0.02 -0.03 0.24 0.00 0.04 0.00 0.00 61.00 61.24 1s7u s PRO 32 Cb -0.05 -1.75 0.91 0.00 0.04 0.00 0.00 34.50 33.65 1s7u s PRO 32 CO -0.08 -2.84 1.74 -0.35 0.04 0.00 0.00 177.00 175.50 1s7u n PRO 33 N -4.15 0.18 -1.97 0.56 -0.04 -1.26 -4.75 135.00 123.58 1s7u n PRO 33 Ca 0.11 0.28 -0.42 0.00 -0.04 0.00 0.00 63.50 63.43 1s7u n PRO 33 Cb 0.59 -1.77 -0.03 0.00 -0.04 0.00 0.00 33.50 32.25 1s7u n PRO 33 CO 0.00 0.00 0.00 -1.58 -0.04 0.00 0.00 175.50 173.88 1s7u s HIS 34 N -3.17 2.51 0.07 0.54 2.46 -1.26 -5.00 115.29 111.44 1s7u s HIS 34 Ca 0.08 0.40 -0.17 0.00 0.47 0.00 0.00 55.06 55.84 1s7u s HIS 34 Cb 0.11 -3.92 0.03 0.00 -0.13 0.00 0.00 32.58 28.68 1s7u s HIS 34 CO 0.47 -3.66 0.40 -1.50 -2.47 0.00 0.00 174.74 167.98 1s7u s ILE 35 N 2.54 0.06 -0.13 0.89 2.07 -1.26 -4.72 121.20 120.65 1s7u s ILE 35 Ca 0.72 -0.52 0.01 0.00 -1.41 0.00 0.00 60.65 59.45 1s7u s ILE 35 Cb -0.39 -1.02 0.02 0.00 0.13 0.00 0.00 42.46 41.20 1s7u s ILE 35 CO 0.31 -0.29 -0.13 -1.61 -1.91 0.00 0.00 174.94 171.32 1s7u s GLU 36 N -2.88 2.10 -0.09 3.50 2.02 -0.97 -5.02 118.70 117.37 1s7u s GLU 36 Ca -0.03 -0.49 0.03 0.00 0.02 0.00 0.00 54.97 54.50 1s7u s GLU 36 Cb 0.00 -1.92 0.01 0.00 0.10 0.00 0.00 34.13 32.32 1s7u s GLU 36 CO -0.05 -0.19 -0.16 0.42 0.02 0.00 0.00 175.26 175.30 1s7u s ILE 37 N 1.38 1.48 0.02 -1.63 1.01 -1.26 -1.36 121.20 120.84 1s7u s ILE 37 Ca 0.01 -0.67 0.06 0.00 0.00 0.00 0.00 60.65 60.05 1s7u s ILE 37 Cb -0.13 -1.33 -0.02 0.00 0.01 0.00 0.00 42.46 40.99 1s7u s ILE 37 CO -0.07 0.43 -0.18 -1.10 0.00 0.00 0.00 174.94 174.02 1s7u s GLN 38 N 0.66 1.28 -0.11 2.79 -0.21 -0.44 -5.00 119.66 118.63 1s7u s GLN 38 Ca -0.14 -0.77 -0.02 0.00 0.02 0.00 0.00 55.36 54.45 1s7u s GLN 38 Cb -0.16 -1.30 -0.03 0.00 1.00 0.00 0.00 33.01 32.51 1s7u s GLN 38 CO 0.04 0.34 -0.03 -1.64 -2.12 0.00 0.00 175.29 171.88 1s7u s MET 39 N -0.87 3.21 -0.03 2.91 -1.94 -1.26 -0.48 119.30 120.84 1s7u s MET 39 Ca 0.06 -0.47 0.06 0.00 -1.71 0.00 0.00 55.69 53.62 1s7u s MET 39 Cb -0.08 -2.81 -0.02 0.00 2.01 0.00 0.00 34.83 33.93 1s7u s MET 39 CO 0.01 0.52 -0.21 -0.51 -0.01 0.00 0.00 175.02 174.81 1s7u s LEU 40 N -0.38 2.34 -0.20 -0.03 1.43 -0.24 -0.98 118.68 120.62 1s7u s LEU 40 Ca 0.07 -0.36 0.01 0.00 -1.03 0.00 0.00 54.13 52.82 1s7u s LEU 40 Cb -0.12 -1.43 0.03 0.00 0.03 0.00 0.00 46.19 44.70 1s7u s LEU 40 CO 0.02 0.33 -0.15 -0.75 0.23 0.00 0.00 176.35 176.03 1s7u s LYS 41 N -0.68 2.55 -1.46 1.70 2.20 -0.13 -1.17 119.74 122.75 1s7u s LYS 41 Ca 0.11 -0.92 -0.10 0.00 -0.36 0.00 0.00 55.97 54.70 1s7u s LYS 41 Cb -0.10 -2.56 0.05 0.00 -1.51 0.00 0.00 37.83 33.70 1s7u s LYS 41 CO -0.00 -0.34 0.82 0.09 -0.36 0.00 0.00 175.35 175.56 1s7u n ASN 42 N 4.61 -5.27 0.00 1.43 3.02 0.17 -1.79 115.26 117.43 1s7u n ASN 42 Ca -0.18 -0.52 0.00 0.00 -0.03 0.00 0.00 54.58 53.85 1s7u n ASN 42 Cb 0.47 -4.23 0.00 0.00 -0.61 0.00 0.00 39.78 35.42 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 -1.61 1.22 3.44 7.41 0.00 -1.26 -5.03 105.19 109.36 1s7u n GLY 43 Ca -0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 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 -0.28 2.82 0.20 1.61 2.20 -0.74 -5.04 119.74 120.51 1s7u s LYS 44 Ca 0.00 -0.69 -0.33 0.00 -0.36 0.00 0.00 55.97 54.59 1s7u s LYS 44 Cb 0.00 -2.47 -0.14 0.00 -1.51 0.00 0.00 37.83 33.72 1s7u s LYS 44 CO 0.00 0.48 1.51 1.17 -0.36 0.00 0.00 175.35 178.14 1s7u n LYS 45 N 2.75 2.12 -3.03 4.03 4.81 -1.26 -0.96 118.16 126.62 1s7u n LYS 45 Ca -0.18 0.76 -0.40 0.00 -0.87 0.00 0.00 58.31 57.63 1s7u n LYS 45 Cb 0.52 -2.48 -0.05 0.00 0.02 0.00 0.00 35.03 33.04 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 0.47 5.03 -0.02 3.15 1.01 -0.15 -4.84 121.20 125.84 1s7u s ILE 46 Ca 0.74 1.47 -0.26 0.00 0.00 0.00 0.00 60.65 62.60 1s7u s ILE 46 Cb -0.66 -4.05 -0.20 0.00 0.01 0.00 0.00 42.46 37.56 1s7u s ILE 46 CO 0.43 0.23 1.23 1.55 0.00 0.00 0.00 174.94 178.38 1s7u h PRO 47 N 6.82 -0.04 -3.99 2.79 0.13 -1.93 -3.41 132.00 132.37 1s7u h PRO 47 Ca -0.40 0.00 -0.76 0.00 -0.87 0.00 0.00 66.00 63.97 1s7u h PRO 47 Cb 1.19 0.01 -0.26 0.00 0.13 0.00 0.00 31.00 32.07 1s7u h PRO 47 CO 0.76 0.44 -0.14 0.15 -0.23 0.00 0.00 178.00 178.98 1s7u s LYS 48 N -4.18 3.10 -0.20 0.86 -0.14 -1.26 -5.00 119.74 112.91 1s7u s LYS 48 Ca -0.16 -2.06 0.01 0.00 -1.36 0.00 0.00 55.97 52.41 1s7u s LYS 48 Cb 0.01 -4.24 0.04 0.00 -1.68 0.00 0.00 37.83 31.96 1s7u s LYS 48 CO 0.65 -1.28 -0.15 0.08 -0.76 0.00 0.00 175.35 173.89 1s7u s VAL 49 N 0.91 1.97 0.24 3.17 1.01 -1.26 -4.71 120.40 121.72 1s7u s VAL 49 Ca 0.10 -1.13 -0.30 0.00 0.00 0.00 0.00 61.98 60.65 1s7u s VAL 49 Cb -0.21 -1.92 -0.09 0.00 0.00 0.00 0.00 36.38 34.15 1s7u s VAL 49 CO -0.02 0.29 1.23 -1.61 0.00 0.00 0.00 175.10 174.99 1s7u s GLU 50 N 1.27 4.47 -0.07 2.72 0.41 0.20 -4.89 118.70 122.81 1s7u s GLU 50 Ca -0.00 1.98 0.02 0.00 -0.41 0.00 0.00 54.97 56.56 1s7u s GLU 50 Cb -0.16 -3.18 0.02 0.00 -1.78 0.00 0.00 34.13 29.03 1s7u s GLU 50 CO -0.10 -0.08 -0.11 1.41 -0.49 0.00 0.00 175.26 175.89 1s7u s MET 51 N -0.83 1.58 0.84 1.61 1.75 -1.26 -1.00 119.30 121.99 1s7u s MET 51 Ca 0.51 -0.36 -0.12 0.00 -1.25 0.00 0.00 55.69 54.47 1s7u s MET 51 Cb -0.35 -1.35 0.09 0.00 2.84 0.00 0.00 34.83 36.06 1s7u s MET 51 CO 0.42 -0.01 1.12 -1.54 -0.65 0.00 0.00 175.02 174.36 1s7u s SER 52 N 0.77 4.17 0.67 1.11 1.04 -0.64 -5.03 113.70 115.78 1s7u s SER 52 Ca -0.13 1.09 -0.09 0.00 0.48 0.00 0.00 55.95 57.30 1s7u s SER 52 Cb -0.15 -1.73 0.02 0.00 0.10 0.00 0.00 66.02 64.26 1s7u s SER 52 CO 0.02 -2.15 1.01 -1.81 0.98 0.00 0.00 173.24 171.30 1s7u s ASP 53 N -4.07 5.36 0.06 7.02 1.01 -1.26 -4.81 116.67 119.97 1s7u s ASP 53 Ca 0.62 0.85 -0.31 0.00 0.71 0.00 0.00 52.55 54.42 1s7u s ASP 53 Cb -0.14 -1.69 -0.07 0.00 1.01 0.00 0.00 42.92 42.03 1s7u s ASP 53 CO 0.53 -1.30 1.45 -0.32 0.21 0.00 0.00 175.17 175.74 1s7u s MET 54 N -5.21 4.28 0.10 8.23 -2.45 -1.26 -4.86 119.30 118.13 1s7u s MET 54 Ca 0.57 2.09 0.02 0.00 -1.25 0.00 0.00 55.69 57.11 1s7u s MET 54 Cb -0.11 -3.46 -0.04 0.00 1.25 0.00 0.00 34.83 32.47 1s7u s MET 54 CO 0.48 -0.56 -0.07 -1.12 1.05 0.00 0.00 175.02 174.80 1s7u s SER 55 N 1.72 1.18 0.08 1.11 0.01 -1.23 -5.06 113.70 111.52 1s7u s SER 55 Ca 0.66 -0.99 0.04 0.00 1.31 0.00 0.00 55.95 56.98 1s7u s SER 55 Cb -0.35 0.08 -0.03 0.00 0.21 0.00 0.00 66.02 65.93 1s7u s SER 55 CO 0.29 -0.44 -0.12 0.72 0.41 0.00 0.00 173.24 174.10 1s7u s PHE 56 N -3.50 1.12 0.80 2.43 -0.12 -1.26 -1.70 117.98 115.76 1s7u s PHE 56 Ca 0.11 -0.55 -0.07 0.00 -0.05 0.00 0.00 56.93 56.37 1s7u s PHE 56 Cb 0.04 -0.62 0.14 0.00 -0.63 0.00 0.00 43.02 41.95 1s7u s PHE 56 CO -0.04 0.03 1.12 -1.12 -0.05 0.00 0.00 175.22 175.16 1s7u s SER 57 N -2.08 4.00 0.56 1.98 0.01 -0.08 -4.93 113.70 113.16 1s7u s SER 57 Ca 0.01 0.03 0.35 0.00 1.31 0.00 0.00 55.95 57.65 1s7u s SER 57 Cb -0.07 -0.34 1.58 0.00 0.21 0.00 0.00 66.02 67.40 1s7u s SER 57 CO 0.01 -2.12 2.07 0.07 0.41 0.00 0.00 173.24 173.68 1s7u h LYS 58 N -0.94 0.00 -0.24 12.44 2.10 -2.02 0.87 116.57 128.78 1s7u h LYS 58 Ca -0.41 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.24 1s7u h LYS 58 Cb 1.26 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.59 1s7u h LYS 58 CO 0.43 0.04 0.00 -0.40 -2.00 0.00 0.00 179.45 177.52 1s7u n ASP 59 N -3.18 0.98 0.00 7.07 5.68 -1.26 -4.92 116.55 120.91 1s7u n ASP 59 Ca -0.01 -2.02 0.00 0.00 -0.50 0.00 0.00 54.79 52.26 1s7u n ASP 59 Cb 0.26 -0.15 0.00 0.00 -1.14 0.00 0.00 41.12 40.09 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 -0.01 0.00 -2.53 2.11 7.02 0.30 -5.02 117.44 119.31 1s7u n TRP 60 Ca 0.05 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.17 1s7u n TRP 60 Cb 0.17 -0.00 -0.04 0.00 -2.42 0.00 0.00 31.31 29.02 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 -3.73 6.66 0.51 -0.99 1.04 -1.26 -4.66 113.70 111.27 1s7u s SER 61 Ca 0.00 2.03 -0.04 0.00 0.48 0.00 0.00 55.95 58.42 1s7u s SER 61 Cb 0.00 -2.58 -0.01 0.00 0.10 0.00 0.00 66.02 63.53 1s7u s SER 61 CO 0.00 -0.56 0.79 -0.36 0.98 0.00 0.00 173.24 174.09 1s7u s PHE 62 N -1.71 3.34 -0.00 5.02 0.40 -1.03 -0.91 117.98 123.09 1s7u s PHE 62 Ca 0.60 0.57 -0.18 0.00 -0.60 0.00 0.00 56.93 57.31 1s7u s PHE 62 Cb -0.21 -2.47 0.03 0.00 0.51 0.00 0.00 43.02 40.88 1s7u s PHE 62 CO 0.27 -0.51 0.40 1.52 0.70 0.00 0.00 175.22 177.59 1s7u s TYR 63 N -2.78 -0.28 -0.03 0.36 1.13 -0.69 -0.71 117.35 114.36 1s7u s TYR 63 Ca 0.50 0.39 -0.05 0.00 -1.41 0.00 0.00 57.07 56.51 1s7u s TYR 63 Cb -0.10 0.18 0.01 0.00 -1.10 0.00 0.00 41.96 40.94 1s7u s TYR 63 CO 0.43 -0.48 0.11 0.42 -2.51 0.00 0.00 175.55 173.52 1s7u s ILE 64 N -1.63 0.03 -0.21 -3.49 1.01 0.34 -3.49 121.20 113.77 1s7u s ILE 64 Ca -0.11 -0.28 -0.03 0.00 0.00 0.00 0.00 60.65 60.24 1s7u s ILE 64 Cb -0.03 -0.25 -0.00 0.00 0.01 0.00 0.00 42.46 42.19 1s7u s ILE 64 CO 0.03 -0.15 -0.07 -0.22 0.00 0.00 0.00 174.94 174.53 1s7u s LEU 65 N -0.48 2.76 -0.09 2.97 2.96 -1.26 -0.59 118.68 124.96 1s7u s LEU 65 Ca -0.06 -0.46 -0.02 0.00 -0.22 0.00 0.00 54.13 53.37 1s7u s LEU 65 Cb -0.04 -1.69 -0.03 0.00 0.50 0.00 0.00 46.19 44.93 1s7u s LEU 65 CO 0.00 -0.02 0.01 0.00 -1.32 0.00 0.00 176.35 175.02 1s7u s ALA 66 N 1.44 3.30 0.06 5.97 0.00 -0.10 -1.63 121.76 130.80 1s7u s ALA 66 Ca 0.05 -0.80 -0.16 0.00 0.00 0.00 0.00 51.96 51.05 1s7u s ALA 66 Cb -0.14 -1.49 0.03 0.00 0.00 0.00 0.00 23.12 21.52 1s7u s ALA 66 CO -0.05 0.59 0.38 -3.38 0.00 0.00 0.00 175.76 173.29 1s7u s HIS 67 N -0.89 -0.20 -0.03 0.00 -0.00 -0.17 0.05 115.29 114.06 1s7u s HIS 67 Ca 0.13 0.07 -0.13 0.00 -0.00 0.00 0.00 55.06 55.13 1s7u s HIS 67 Cb -0.11 0.19 0.02 0.00 -0.00 0.00 0.00 32.58 32.67 1s7u s HIS 67 CO 0.02 -0.58 0.29 -0.08 -0.00 0.00 0.00 174.74 174.39 1s7u s THR 68 N -2.80 0.05 0.32 -5.38 -1.32 -0.60 -0.62 115.64 105.28 1s7u s THR 68 Ca -0.03 -0.43 -0.29 0.00 -1.21 0.00 0.00 61.69 59.73 1s7u s THR 68 Cb -0.00 -0.56 -0.10 0.00 -1.51 0.00 0.00 72.50 70.33 1s7u s THR 68 CO -0.05 -0.24 1.20 -1.61 -2.21 0.00 0.00 174.62 171.71 1s7u s GLU 69 N -1.12 4.44 0.15 7.08 2.02 -1.26 -1.35 118.70 128.66 1s7u s GLU 69 Ca -0.12 1.99 -0.21 0.00 0.02 0.00 0.00 54.97 56.65 1s7u s GLU 69 Cb -0.05 -3.07 0.06 0.00 0.10 0.00 0.00 34.13 31.17 1s7u s GLU 69 CO 0.03 -0.03 0.54 -0.59 0.02 0.00 0.00 175.26 175.23 1s7u s PHE 70 N -1.19 -0.44 -0.28 1.61 -0.71 -0.61 -4.89 117.98 111.47 1s7u s PHE 70 Ca 0.48 0.20 0.01 0.00 -1.04 0.00 0.00 56.93 56.58 1s7u s PHE 70 Cb -0.35 0.47 0.08 0.00 -1.21 0.00 0.00 43.02 42.01 1s7u s PHE 70 CO 0.46 -0.81 0.01 0.99 -1.34 0.00 0.00 175.22 174.53 1s7u s THR 71 N -3.77 1.58 0.69 -4.49 2.01 -1.26 -0.11 115.64 110.29 1s7u s THR 71 Ca 0.02 -1.57 -0.14 0.00 0.31 0.00 0.00 61.69 60.30 1s7u s THR 71 Cb -0.00 -2.01 0.02 0.00 0.01 0.00 0.00 72.50 70.51 1s7u s THR 71 CO -0.13 -0.38 1.12 -2.16 -0.69 0.00 0.00 174.62 172.39 1s7u s PRO 72 N 1.31 2.60 0.16 4.92 0.04 -1.26 -4.77 135.00 138.01 1s7u s PRO 72 Ca 0.03 1.42 0.02 0.00 0.04 0.00 0.00 61.00 62.50 1s7u s PRO 72 Cb -0.18 -1.92 -0.05 0.00 0.04 0.00 0.00 34.50 32.39 1s7u s PRO 72 CO -0.11 -1.41 -0.01 0.95 0.04 0.00 0.00 177.00 176.46 1s7u s THR 73 N -2.37 0.68 0.49 1.26 -4.23 -1.26 -1.50 115.64 108.71 1s7u s THR 73 Ca 0.67 -1.98 0.25 0.00 -1.18 0.00 0.00 61.69 59.46 1s7u s THR 73 Cb -0.21 -2.06 0.43 0.00 1.34 0.00 0.00 72.50 72.00 1s7u s THR 73 CO 0.44 -0.53 1.89 1.05 -0.54 0.00 0.00 174.62 176.93 1s7u h GLU 74 N 2.73 0.16 0.00 3.99 9.09 -1.98 -3.11 114.58 125.47 1s7u h GLU 74 Ca -0.36 -0.01 -0.15 0.00 0.05 0.00 0.00 59.36 58.88 1s7u h GLU 74 Cb 1.20 -0.04 -0.03 0.00 -1.65 0.00 0.00 28.75 28.23 1s7u h GLU 74 CO 0.63 0.11 -2.02 -2.37 0.05 0.00 0.00 179.01 175.40 1s7u n THR 75 N -4.38 0.58 -2.28 -1.06 5.66 -1.26 -4.95 114.28 106.58 1s7u n THR 75 Ca 0.18 -0.58 -0.42 0.00 -3.05 0.00 0.00 64.05 60.18 1s7u n THR 75 Cb 0.82 -0.22 -0.03 0.00 -1.55 0.00 0.00 70.33 69.34 1s7u n THR 75 CO 0.00 0.00 0.00 -1.81 -3.05 0.00 0.00 175.07 170.21 1s7u s ASP 76 N -4.64 6.95 0.02 1.09 1.01 -1.18 -5.03 116.67 114.89 1s7u s ASP 76 Ca -0.08 2.24 0.05 0.00 0.71 0.00 0.00 52.55 55.48 1s7u s ASP 76 Cb 0.09 -2.59 -0.03 0.00 1.01 0.00 0.00 42.92 41.39 1s7u s ASP 76 CO 0.75 -0.53 -0.14 0.42 0.21 0.00 0.00 175.17 175.88 1s7u s THR 77 N 0.71 3.11 0.09 -1.27 -4.23 -1.26 -4.76 115.64 108.03 1s7u s THR 77 Ca 0.60 -0.99 0.07 0.00 -1.18 0.00 0.00 61.69 60.18 1s7u s THR 77 Cb -0.34 -2.31 -0.03 0.00 1.34 0.00 0.00 72.50 71.15 1s7u s THR 77 CO 0.32 0.39 -0.17 -0.31 -0.54 0.00 0.00 174.62 174.31 1s7u s TYR 78 N -0.92 1.50 0.20 3.99 1.51 -1.26 -0.65 117.35 121.71 1s7u s TYR 78 Ca 0.15 -0.45 -0.05 0.00 -1.01 0.00 0.00 57.07 55.71 1s7u s TYR 78 Cb -0.11 -0.82 -0.03 0.00 -0.11 0.00 0.00 41.96 40.89 1s7u s TYR 78 CO 0.05 0.14 0.23 0.00 -1.11 0.00 0.00 175.55 174.86 1s7u s ALA 79 N -1.30 0.59 -0.11 3.71 0.00 -0.32 -0.44 121.76 123.89 1s7u s ALA 79 Ca 0.03 -1.33 0.01 0.00 0.00 0.00 0.00 51.96 50.66 1s7u s ALA 79 Cb -0.10 1.15 0.02 0.00 0.00 0.00 0.00 23.12 24.20 1s7u s ALA 79 CO 0.03 -0.65 -0.11 0.00 0.00 0.00 0.00 175.76 175.03 1s7u s ARG 81 N 1.28 3.24 -0.10 0.00 3.52 0.36 -2.13 118.95 125.13 1s7u s ARG 81 Ca -0.02 -0.73 0.01 0.00 -0.13 0.00 0.00 55.73 54.86 1s7u s ARG 81 Cb -0.14 -3.19 -0.02 0.00 -1.56 0.00 0.00 34.95 30.05 1s7u s ARG 81 CO -0.04 -0.31 -0.15 0.08 -0.81 0.00 0.00 175.30 174.06 1s7u s VAL 82 N 1.49 2.93 -0.13 7.11 1.01 -0.48 -1.33 120.40 131.01 1s7u s VAL 82 Ca 0.04 -0.72 0.02 0.00 0.00 0.00 0.00 61.98 61.32 1s7u s VAL 82 Cb -0.16 -2.20 -0.00 0.00 0.00 0.00 0.00 36.38 34.03 1s7u s VAL 82 CO -0.00 0.55 -0.19 -0.75 0.00 0.00 0.00 175.10 174.70 1s7u s LYS 83 N 0.06 3.15 -0.12 2.72 2.20 -0.47 -1.22 119.74 126.05 1s7u s LYS 83 Ca -0.06 -0.81 -0.19 0.00 -0.36 0.00 0.00 55.97 54.56 1s7u s LYS 83 Cb -0.15 -2.47 0.05 0.00 -1.51 0.00 0.00 37.83 33.74 1s7u s LYS 83 CO 0.05 0.10 0.48 -1.58 -0.36 0.00 0.00 175.35 174.03 1s7u s HIS 84 N 0.58 -0.47 0.62 4.03 2.46 -1.26 -2.28 115.29 118.96 1s7u s HIS 84 Ca -0.11 1.04 0.33 0.00 0.47 0.00 0.00 55.06 56.78 1s7u s HIS 84 Cb -0.16 0.20 1.89 0.00 -0.13 0.00 0.00 32.58 34.37 1s7u s HIS 84 CO 0.04 -0.34 2.20 -0.44 -2.47 0.00 0.00 174.74 173.72 1s7u h ASP 85 N 4.65 0.00 0.36 9.88 3.32 -1.94 -0.18 116.42 132.51 1s7u h ASP 85 Ca -0.28 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.77 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 0.27 0.00 0.00 -1.54 -1.72 0.00 0.00 179.24 176.25 1s7u n SER 86 N -3.57 0.00 -3.94 6.45 3.41 -1.26 -4.67 113.62 110.03 1s7u n SER 86 Ca -0.01 0.47 -0.19 0.00 -0.26 0.00 0.00 58.87 58.87 1s7u n SER 86 Cb 0.20 -0.48 -0.16 0.00 -0.26 0.00 0.00 64.21 63.51 1s7u n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1s7u s MET 87 N -2.96 0.80 0.16 4.33 -1.94 -0.08 -4.94 119.30 114.67 1s7u s MET 87 Ca 0.06 -0.19 -0.11 0.00 -1.71 0.00 0.00 55.69 53.74 1s7u s MET 87 Cb 0.07 -0.77 0.04 0.00 2.01 0.00 0.00 34.83 36.18 1s7u s MET 87 CO 0.20 0.03 1.63 0.00 -0.01 0.00 0.00 175.02 176.86 1s7u h ALA 88 N 6.67 0.74 -2.18 3.03 0.00 -1.83 -3.42 119.26 122.27 1s7u h ALA 88 Ca -0.35 -0.28 -0.58 0.00 0.00 0.00 0.00 54.91 53.70 1s7u h ALA 88 Cb 1.17 -0.21 -0.11 0.00 0.00 0.00 0.00 17.79 18.64 1s7u h ALA 88 CO 0.49 0.55 -0.69 -1.21 0.00 0.00 0.00 179.25 178.38 1s7u s GLU 89 N -5.07 2.03 0.31 0.00 0.41 -1.26 -5.06 118.70 110.07 1s7u s GLU 89 Ca -0.12 -1.59 -0.29 0.00 -0.41 0.00 0.00 54.97 52.56 1s7u s GLU 89 Cb 0.13 -1.98 -0.12 0.00 -1.78 0.00 0.00 34.13 30.37 1s7u s GLU 89 CO 0.83 0.33 1.45 -2.30 -0.49 0.00 0.00 175.26 175.09 1s7u n PRO 90 N -0.79 2.41 -3.53 0.39 -0.02 -1.26 -4.83 135.00 127.37 1s7u n PRO 90 Ca -0.06 0.85 -0.38 0.00 -2.02 0.00 0.00 63.50 61.89 1s7u n PRO 90 Cb 0.60 -2.54 -0.10 0.00 -0.02 0.00 0.00 33.50 31.43 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 -1.19 3.99 -0.19 -0.52 2.47 -0.36 -4.93 119.74 119.02 1s7u s LYS 91 Ca 0.60 -0.18 -0.06 0.00 -1.56 0.00 0.00 55.97 54.78 1s7u s LYS 91 Cb -0.54 -3.64 -0.03 0.00 -1.46 0.00 0.00 37.83 32.16 1s7u s LYS 91 CO 0.56 -0.18 0.02 0.99 0.16 0.00 0.00 175.35 176.90 1s7u s THR 92 N 1.75 4.25 -0.14 3.43 2.01 -1.26 -1.38 115.64 124.30 1s7u s THR 92 Ca 0.10 -0.22 0.02 0.00 0.31 0.00 0.00 61.69 61.91 1s7u s THR 92 Cb -0.16 -2.91 0.01 0.00 0.01 0.00 0.00 72.50 69.45 1s7u s THR 92 CO 0.10 0.44 -0.21 0.54 -0.69 0.00 0.00 174.62 174.80 1s7u s VAL 93 N 0.72 2.03 0.35 3.82 0.11 -0.90 -4.97 120.40 121.54 1s7u s VAL 93 Ca 0.01 -0.96 -0.21 0.00 -2.93 0.00 0.00 61.98 57.89 1s7u s VAL 93 Cb -0.14 -1.80 -0.10 0.00 -1.53 0.00 0.00 36.38 32.81 1s7u s VAL 93 CO 0.02 0.54 0.87 -0.31 -3.33 0.00 0.00 175.10 172.89 1s7u s TYR 94 N 0.87 3.48 0.10 1.54 1.51 -1.26 -1.41 117.35 122.18 1s7u s TYR 94 Ca -0.06 1.55 -0.31 0.00 -1.01 0.00 0.00 57.07 57.24 1s7u s TYR 94 Cb -0.15 -2.77 -0.09 0.00 -0.11 0.00 0.00 41.96 38.84 1s7u s TYR 94 CO -0.03 0.09 1.67 -0.46 -1.11 0.00 0.00 175.55 175.71 1s7u s TRP 95 N -1.88 2.52 -0.35 2.71 -0.00 0.41 -4.84 118.94 117.51 1s7u s TRP 95 Ca 0.54 0.32 -0.06 0.00 -0.00 0.00 0.00 56.10 56.91 1s7u s TRP 95 Cb -0.13 -4.00 0.06 0.00 -0.00 0.00 0.00 33.47 29.39 1s7u s TRP 95 CO 0.18 -3.97 0.12 0.34 -0.00 0.00 0.00 176.95 173.62 1s7u s ASP 96 N 2.17 5.28 0.00 5.86 -1.08 -1.26 -4.79 116.67 122.85 1s7u s ASP 96 Ca 0.74 -1.33 0.07 0.00 -0.52 0.00 0.00 52.55 51.51 1s7u s ASP 96 Cb -0.42 -1.85 0.34 0.00 -1.46 0.00 0.00 42.92 39.53 1s7u s ASP 96 CO 0.33 -0.37 1.17 -2.11 0.52 0.00 0.00 175.17 174.71 1s7u n ARG 97 N 4.77 0.05 -0.07 4.34 1.85 -1.26 -2.74 116.66 123.59 1s7u n ARG 97 Ca -0.11 0.30 0.12 0.00 -1.00 0.00 0.00 57.85 57.16 1s7u n ARG 97 Cb 0.44 -1.50 0.33 0.00 -1.05 0.00 0.00 32.46 30.67 1s7u n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1s7u n ASP 98 N -1.40 2.26 0.00 2.89 9.92 -1.26 -4.77 116.55 124.18 1s7u n ASP 98 Ca 0.03 -1.77 0.00 0.00 -0.53 0.00 0.00 54.79 52.51 1s7u n ASP 98 Cb 0.07 -0.09 0.00 0.00 -0.64 0.00 0.00 41.12 40.46 1s7u n ASP 98 CO 0.00 0.00 0.00 0.23 0.13 0.00 0.00 177.20 177.56