#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s7r s GLN 2 N 0.00 1.70 -0.05 6.28 -0.21 -1.26 -4.41 119.66 121.70 1s7r s GLN 2 Ca 0.00 -1.17 -0.05 0.00 0.02 0.00 0.00 55.36 54.16 1s7r s GLN 2 Cb 0.00 -1.97 0.02 0.00 1.00 0.00 0.00 33.01 32.06 1s7r s GLN 2 CO 0.00 0.50 0.14 0.15 -2.12 0.00 0.00 175.29 173.95 1s7r s LYS 3 N -1.47 0.15 0.07 2.91 1.02 -0.79 -4.97 119.74 116.67 1s7r s LYS 3 Ca 0.12 0.21 -0.24 0.00 0.02 0.00 0.00 55.97 56.08 1s7r s LYS 3 Cb -0.10 0.05 -0.06 0.00 -0.52 0.00 0.00 37.83 37.20 1s7r s LYS 3 CO 0.03 -0.03 0.73 0.99 -0.92 0.00 0.00 175.35 176.15 1s7r s THR 4 N 0.19 4.66 0.33 2.17 2.01 -1.26 -3.41 115.64 120.32 1s7r s THR 4 Ca -0.01 1.56 -0.28 0.00 0.31 0.00 0.00 61.69 63.27 1s7r s THR 4 Cb -0.02 -4.08 -0.13 0.00 0.01 0.00 0.00 72.50 68.28 1s7r s THR 4 CO -0.00 0.43 1.23 -2.65 -0.69 0.00 0.00 174.62 172.94 1s7r n PRO 5 N 2.39 1.96 -3.58 4.92 -0.02 -1.26 -4.56 135.00 134.85 1s7r n PRO 5 Ca -0.05 0.69 -0.41 0.00 -2.02 0.00 0.00 63.50 61.71 1s7r n PRO 5 Cb 0.50 -2.22 -0.11 0.00 -0.02 0.00 0.00 33.50 31.65 1s7r n PRO 5 CO 0.00 0.00 0.00 -0.65 1.98 0.00 0.00 175.50 176.83 1s7r s GLN 6 N -1.78 2.82 -0.29 -0.52 -1.52 -0.90 -4.92 119.66 112.54 1s7r s GLN 6 Ca 0.56 -1.11 -0.10 0.00 -1.95 0.00 0.00 55.36 52.76 1s7r s GLN 6 Cb -0.60 -3.77 -0.03 0.00 -0.22 0.00 0.00 33.01 28.39 1s7r s GLN 6 CO 0.62 -0.73 0.16 0.42 -0.25 0.00 0.00 175.29 175.51 1s7r s ILE 7 N 1.56 4.89 -0.12 1.08 1.01 -1.26 -1.31 121.20 127.05 1s7r s ILE 7 Ca 0.02 -0.14 0.02 0.00 0.00 0.00 0.00 60.65 60.54 1s7r s ILE 7 Cb -0.19 -3.41 -0.01 0.00 0.01 0.00 0.00 42.46 38.86 1s7r s ILE 7 CO 0.07 0.17 -0.18 -1.10 0.00 0.00 0.00 174.94 173.90 1s7r s GLN 8 N 1.68 3.24 -0.21 2.79 -0.21 -0.10 -4.99 119.66 121.87 1s7r s GLN 8 Ca 0.06 -0.77 -0.02 0.00 0.02 0.00 0.00 55.36 54.65 1s7r s GLN 8 Cb -0.16 -2.49 0.00 0.00 1.00 0.00 0.00 33.01 31.36 1s7r s GLN 8 CO 0.08 0.20 -0.10 0.08 -2.12 0.00 0.00 175.29 173.43 1s7r s VAL 9 N 0.35 2.90 -0.23 1.09 1.01 -1.26 -1.15 120.40 123.11 1s7r s VAL 9 Ca -0.14 -0.68 -0.20 0.00 0.00 0.00 0.00 61.98 60.95 1s7r s VAL 9 Cb -0.17 -2.30 0.06 0.00 0.00 0.00 0.00 36.38 33.97 1s7r s VAL 9 CO 0.07 0.44 0.60 -0.72 0.00 0.00 0.00 175.10 175.50 1s7r s TYR 10 N 1.40 -0.68 0.49 5.22 -0.85 -0.37 -4.54 117.35 118.02 1s7r s TYR 10 Ca 0.05 1.63 -0.16 0.00 -0.52 0.00 0.00 57.07 58.08 1s7r s TYR 10 Cb -0.14 0.25 -0.08 0.00 0.38 0.00 0.00 41.96 42.38 1s7r s TYR 10 CO -0.07 -0.33 0.94 -1.54 -1.52 0.00 0.00 175.55 173.04 1s7r s SER 11 N 0.44 6.62 0.09 -0.18 1.04 -1.26 -1.06 113.70 119.39 1s7r s SER 11 Ca -0.01 1.50 -0.20 0.00 0.48 0.00 0.00 55.95 57.72 1s7r s SER 11 Cb -0.04 -2.48 -0.09 0.00 0.10 0.00 0.00 66.02 63.51 1s7r s SER 11 CO -0.01 -0.54 1.59 -0.09 0.98 0.00 0.00 173.24 175.18 1s7r h ARG 12 N 1.04 0.31 -6.10 4.02 1.12 -1.84 -3.44 114.38 109.48 1s7r h ARG 12 Ca -0.47 -0.07 -0.55 0.00 -1.11 0.00 0.00 59.98 57.79 1s7r h ARG 12 Cb 1.18 -0.04 -0.08 0.00 -0.01 0.00 0.00 29.97 31.02 1s7r h ARG 12 CO 0.62 0.41 -0.55 -1.01 -3.11 0.00 0.00 179.97 176.33 1s7r s HIS 13 N -5.39 2.71 0.24 2.20 3.76 -1.26 -5.05 115.29 112.50 1s7r s HIS 13 Ca -0.14 -0.36 -0.31 0.00 -0.15 0.00 0.00 55.06 54.10 1s7r s HIS 13 Cb 0.07 -1.59 -0.11 0.00 1.11 0.00 0.00 32.58 32.06 1s7r s HIS 13 CO 0.71 0.37 1.62 -2.14 -0.85 0.00 0.00 174.74 174.46 1s7r s PRO 14 N -3.83 4.15 0.43 8.40 0.02 -1.26 -4.94 135.00 137.98 1s7r s PRO 14 Ca 0.37 2.53 -0.25 0.00 0.02 0.00 0.00 61.00 63.67 1s7r s PRO 14 Cb -0.03 -3.07 -0.08 0.00 0.02 0.00 0.00 34.50 31.34 1s7r s PRO 14 CO 0.22 -0.65 1.29 -2.14 -0.33 0.00 0.00 177.00 175.40 1s7r s PRO 15 N 0.42 3.81 -0.19 5.54 0.02 -1.26 -5.03 135.00 138.30 1s7r s PRO 15 Ca 0.68 2.12 -0.06 0.00 0.02 0.00 0.00 61.00 63.76 1s7r s PRO 15 Cb -0.47 -2.63 0.09 0.00 0.02 0.00 0.00 34.50 31.51 1s7r s PRO 15 CO 0.39 -0.61 0.39 -1.21 -0.33 0.00 0.00 177.00 175.62 1s7r s GLU 16 N -2.41 0.29 0.31 5.54 2.02 -1.26 -5.13 118.70 118.06 1s7r s GLU 16 Ca 0.60 0.96 -0.29 0.00 0.02 0.00 0.00 54.97 56.26 1s7r s GLU 16 Cb -0.37 0.22 -0.13 0.00 0.10 0.00 0.00 34.13 33.95 1s7r s GLU 16 CO 0.47 -0.28 1.32 0.09 0.02 0.00 0.00 175.26 176.88 1s7r n ASN 17 N 5.38 2.76 0.00 -0.19 4.13 -1.26 -2.26 115.26 123.82 1s7r n ASN 17 Ca -0.08 1.19 0.00 0.00 1.68 0.00 0.00 54.58 57.37 1s7r n ASN 17 Cb 0.49 -1.47 0.00 0.00 -1.54 0.00 0.00 39.78 37.27 1s7r n ASN 17 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1s7r n GLY 18 N 1.21 2.66 3.83 7.41 0.00 -0.88 -4.99 105.19 114.42 1s7r n GLY 18 Ca 0.07 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.72 1s7r n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s7r s LYS 19 N -0.03 3.72 0.59 1.61 1.02 -0.96 -4.98 119.74 120.70 1s7r s LYS 19 Ca 0.00 -0.08 -0.18 0.00 0.02 0.00 0.00 55.97 55.72 1s7r s LYS 19 Cb 0.00 -3.26 -0.04 0.00 -0.52 0.00 0.00 37.83 34.01 1s7r s LYS 19 CO 0.00 0.62 1.17 -2.14 -0.92 0.00 0.00 175.35 174.08 1s7r s PRO 20 N -0.60 3.05 0.24 -1.68 0.02 -1.26 -4.17 135.00 130.60 1s7r s PRO 20 Ca 0.14 1.69 -0.20 0.00 0.02 0.00 0.00 61.00 62.66 1s7r s PRO 20 Cb -0.12 -1.95 0.03 0.00 0.02 0.00 0.00 34.50 32.47 1s7r s PRO 20 CO 0.04 -1.11 0.64 1.21 -0.33 0.00 0.00 177.00 177.44 1s7r s ASN 21 N -1.79 -0.28 -0.11 2.53 3.84 -0.61 -5.00 114.94 113.51 1s7r s ASN 21 Ca 0.74 -0.54 -0.05 0.00 0.21 0.00 0.00 52.86 53.22 1s7r s ASN 21 Cb -0.27 0.67 -0.04 0.00 -0.55 0.00 0.00 41.25 41.06 1s7r s ASN 21 CO 0.32 -1.22 0.08 -0.63 -2.79 0.00 0.00 177.10 172.87 1s7r s ILE 22 N -3.90 4.99 -0.17 -5.21 -1.09 -1.26 -1.24 121.20 113.32 1s7r s ILE 22 Ca 0.11 0.01 -0.08 0.00 -2.23 0.00 0.00 60.65 58.46 1s7r s ILE 22 Cb -0.04 -3.15 -0.04 0.00 -1.58 0.00 0.00 42.46 37.65 1s7r s ILE 22 CO 0.03 0.61 0.11 -0.22 -1.23 0.00 0.00 174.94 174.24 1s7r s LEU 23 N -0.94 4.15 -0.03 2.97 2.96 0.05 -2.26 118.68 125.57 1s7r s LEU 23 Ca 0.14 0.26 0.04 0.00 -0.22 0.00 0.00 54.13 54.36 1s7r s LEU 23 Cb -0.12 -2.04 -0.03 0.00 0.50 0.00 0.00 46.19 44.50 1s7r s LEU 23 CO 0.03 0.26 -0.15 0.20 -1.32 0.00 0.00 176.35 175.37 1s7r s ASN 24 N -0.11 3.98 -0.36 3.68 0.01 -0.23 -2.43 114.94 119.48 1s7r s ASN 24 Ca 0.09 -0.24 0.00 0.00 -0.71 0.00 0.00 52.86 52.00 1s7r s ASN 24 Cb -0.12 -0.80 0.12 0.00 0.41 0.00 0.00 41.25 40.86 1s7r s ASN 24 CO 0.00 0.33 0.16 0.00 -1.51 0.00 0.00 177.10 176.08 1s7r s TYR 26 N 1.14 3.50 -0.22 0.00 5.04 -0.30 -2.25 117.35 124.27 1s7r s TYR 26 Ca 0.13 1.02 0.02 0.00 -2.44 0.00 0.00 57.07 55.79 1s7r s TYR 26 Cb -0.20 -2.69 0.05 0.00 0.35 0.00 0.00 41.96 39.46 1s7r s TYR 26 CO -0.14 0.07 -0.12 0.08 -1.34 0.00 0.00 175.55 174.10 1s7r s VAL 27 N 0.96 1.89 0.33 3.14 1.01 -0.94 -0.92 120.40 125.86 1s7r s VAL 27 Ca 0.30 -1.22 0.03 0.00 0.00 0.00 0.00 61.98 61.10 1s7r s VAL 27 Cb -0.16 -1.94 -0.05 0.00 0.00 0.00 0.00 36.38 34.23 1s7r s VAL 27 CO 0.13 0.15 0.08 0.42 0.00 0.00 0.00 175.10 175.88 1s7r s THR 28 N 1.28 0.93 -1.29 3.92 -4.23 -0.43 -2.40 115.64 113.41 1s7r s THR 28 Ca -0.03 -2.00 -0.15 0.00 -1.18 0.00 0.00 61.69 58.33 1s7r s THR 28 Cb -0.17 -2.66 0.01 0.00 1.34 0.00 0.00 72.50 71.01 1s7r s THR 28 CO -0.08 0.00 0.55 0.00 -0.54 0.00 0.00 174.62 174.55 1s7r n GLN 29 N -0.69 -1.58 -4.22 3.99 6.02 -0.06 -2.11 117.38 118.72 1s7r n GLN 29 Ca -0.03 0.30 -0.18 0.00 -0.01 0.00 0.00 57.00 57.08 1s7r n GLN 29 Cb 0.66 -3.79 -0.11 0.00 1.02 0.00 0.00 30.24 28.02 1s7r n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1s7r s PHE 30 N -3.75 1.34 -0.29 1.08 -0.71 -1.04 -4.21 117.98 110.40 1s7r s PHE 30 Ca 0.27 -0.52 -0.17 0.00 -1.04 0.00 0.00 56.93 55.47 1s7r s PHE 30 Cb -0.12 -0.72 0.14 0.00 -1.21 0.00 0.00 43.02 41.11 1s7r s PHE 30 CO 0.91 0.11 0.96 -1.58 -1.34 0.00 0.00 175.22 174.29 1s7r s HIS 31 N -1.81 -0.60 1.07 3.49 2.46 -1.22 0.33 115.29 119.01 1s7r s HIS 31 Ca 0.05 1.22 -0.15 0.00 0.47 0.00 0.00 55.06 56.64 1s7r s HIS 31 Cb -0.07 0.37 0.22 0.00 -0.13 0.00 0.00 32.58 32.97 1s7r s HIS 31 CO 0.03 -0.30 1.12 -1.25 -2.47 0.00 0.00 174.74 171.87 1s7r s PRO 32 N 1.25 -0.17 0.43 2.88 0.04 -1.26 -1.88 135.00 136.27 1s7r s PRO 32 Ca -0.08 0.18 0.22 0.00 0.04 0.00 0.00 61.00 61.36 1s7r s PRO 32 Cb -0.04 -1.70 0.91 0.00 0.04 0.00 0.00 34.50 33.71 1s7r s PRO 32 CO -0.14 -3.06 1.83 -1.00 0.04 0.00 0.00 177.00 174.66 1s7r h PRO 33 N -2.12 0.00 -6.48 0.56 0.13 -1.99 -3.45 132.00 118.64 1s7r h PRO 33 Ca -0.50 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.10 1s7r h PRO 33 Cb 1.31 0.00 0.04 0.00 0.13 0.00 0.00 31.00 32.48 1s7r h PRO 33 CO 0.48 0.27 1.13 1.58 -0.23 0.00 0.00 178.00 181.23 1s7r n HIS 34 N -3.52 2.61 -3.64 1.56 -0.00 -1.26 -4.91 115.22 106.06 1s7r n HIS 34 Ca -0.00 -0.19 -0.15 0.00 0.46 0.00 0.00 57.72 57.83 1s7r n HIS 34 Cb 0.43 -2.75 -0.08 0.00 -0.12 0.00 0.00 29.99 27.48 1s7r n HIS 34 CO 0.00 0.00 0.00 -1.50 0.46 0.00 0.00 176.34 175.30 1s7r s ILE 35 N 3.02 0.02 -0.16 3.57 2.07 -1.26 -4.62 121.20 123.84 1s7r s ILE 35 Ca 0.83 -0.13 0.01 0.00 -1.41 0.00 0.00 60.65 59.95 1s7r s ILE 35 Cb -0.47 -0.82 0.01 0.00 0.13 0.00 0.00 42.46 41.30 1s7r s ILE 35 CO 0.38 -0.07 -0.19 -0.70 -1.91 0.00 0.00 174.94 172.45 1s7r s GLU 36 N -0.73 3.09 -0.21 3.50 2.12 -0.76 -4.98 118.70 120.73 1s7r s GLU 36 Ca -0.08 -0.81 -0.01 0.00 0.36 0.00 0.00 54.97 54.44 1s7r s GLU 36 Cb -0.03 -2.54 0.06 0.00 0.26 0.00 0.00 34.13 31.88 1s7r s GLU 36 CO 0.05 -0.05 -0.03 0.42 -0.54 0.00 0.00 175.26 175.12 1s7r s ILE 37 N 0.93 1.17 -0.12 -3.70 1.01 -1.26 -1.37 121.20 117.87 1s7r s ILE 37 Ca -0.04 -0.95 0.03 0.00 0.00 0.00 0.00 60.65 59.69 1s7r s ILE 37 Cb -0.15 -1.50 -0.00 0.00 0.01 0.00 0.00 42.46 40.82 1s7r s ILE 37 CO -0.04 -0.11 -0.21 -1.10 0.00 0.00 0.00 174.94 173.48 1s7r s GLN 38 N 1.56 3.11 0.25 2.79 -0.21 -0.89 -5.01 119.66 121.27 1s7r s GLN 38 Ca -0.04 -0.83 -0.16 0.00 0.02 0.00 0.00 55.36 54.35 1s7r s GLN 38 Cb -0.18 -2.40 -0.08 0.00 1.00 0.00 0.00 33.01 31.35 1s7r s GLN 38 CO -0.07 0.14 0.70 -1.64 -2.12 0.00 0.00 175.29 172.30 1s7r s MET 39 N 0.46 4.09 0.01 2.91 -1.94 -1.26 -1.12 119.30 122.45 1s7r s MET 39 Ca -0.15 0.70 0.04 0.00 -1.71 0.00 0.00 55.69 54.58 1s7r s MET 39 Cb -0.17 -2.69 -0.01 0.00 2.01 0.00 0.00 34.83 33.97 1s7r s MET 39 CO 0.06 0.30 -0.12 -0.51 -0.01 0.00 0.00 175.02 174.74 1s7r s LEU 40 N -2.44 2.09 -0.13 -0.03 1.43 -0.13 -1.73 118.68 117.75 1s7r s LEU 40 Ca 0.47 -0.32 0.01 0.00 -1.03 0.00 0.00 54.13 53.26 1s7r s LEU 40 Cb -0.13 -0.57 0.02 0.00 0.03 0.00 0.00 46.19 45.53 1s7r s LEU 40 CO 0.19 0.08 -0.15 -0.75 0.23 0.00 0.00 176.35 175.95 1s7r s LYS 41 N -0.68 2.31 -1.44 1.70 2.20 0.60 -1.63 119.74 122.81 1s7r s LYS 41 Ca 0.02 -0.58 -0.08 0.00 -0.36 0.00 0.00 55.97 54.98 1s7r s LYS 41 Cb -0.06 -2.05 0.05 0.00 -1.51 0.00 0.00 37.83 34.26 1s7r s LYS 41 CO 0.00 -0.16 0.85 0.09 -0.36 0.00 0.00 175.35 175.77 1s7r n ASN 42 N 4.52 -3.17 0.00 1.43 3.02 0.36 -0.65 115.26 120.77 1s7r n ASN 42 Ca -0.18 -0.80 0.00 0.00 -0.03 0.00 0.00 54.58 53.57 1s7r n ASN 42 Cb 0.51 -3.94 0.00 0.00 -0.61 0.00 0.00 39.78 35.74 1s7r n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1s7r n GLY 43 N -1.66 0.64 3.96 7.41 0.00 -1.26 -4.99 105.19 109.29 1s7r n GLY 43 Ca -0.11 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.69 1s7r n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1s7r s LYS 44 N -0.39 3.33 -0.03 1.61 2.20 0.17 -5.03 119.74 121.60 1s7r s LYS 44 Ca 0.00 -0.66 -0.21 0.00 -0.36 0.00 0.00 55.97 54.73 1s7r s LYS 44 Cb 0.00 -2.77 -0.05 0.00 -1.51 0.00 0.00 37.83 33.50 1s7r s LYS 44 CO 0.00 0.18 0.62 0.21 -0.36 0.00 0.00 175.35 176.00 1s7r s LYS 45 N -4.19 4.37 -0.12 4.03 2.20 -1.26 -0.29 119.74 124.47 1s7r s LYS 45 Ca 0.40 0.76 -0.25 0.00 -0.36 0.00 0.00 55.97 56.53 1s7r s LYS 45 Cb -0.09 -3.38 -0.02 0.00 -1.51 0.00 0.00 37.83 32.82 1s7r s LYS 45 CO 0.33 0.25 0.78 0.42 -0.36 0.00 0.00 175.35 176.77 1s7r s ILE 46 N 0.20 4.95 -0.07 5.43 -1.09 -0.70 -4.84 121.20 125.08 1s7r s ILE 46 Ca 0.33 1.56 -0.27 0.00 -2.23 0.00 0.00 60.65 60.04 1s7r s ILE 46 Cb -0.18 -4.10 -0.23 0.00 -1.58 0.00 0.00 42.46 36.37 1s7r s ILE 46 CO 0.17 0.12 1.04 1.55 -1.23 0.00 0.00 174.94 176.60 1s7r h PRO 47 N 7.11 0.03 -4.21 2.79 0.13 -1.97 -3.40 132.00 132.48 1s7r h PRO 47 Ca -0.34 -0.03 -0.69 0.00 -0.87 0.00 0.00 66.00 64.07 1s7r h PRO 47 Cb 1.16 0.01 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 1s7r h PRO 47 CO 0.80 0.75 2.83 1.17 -0.23 0.00 0.00 178.00 183.31 1s7r n LYS 48 N -4.70 2.42 -4.08 0.86 0.00 -1.26 -4.88 118.16 106.51 1s7r n LYS 48 Ca -0.09 -2.38 -0.33 0.00 0.00 0.00 0.00 58.31 55.51 1s7r n LYS 48 Cb 0.38 -3.18 -0.16 0.00 0.00 0.00 0.00 35.03 32.07 1s7r n LYS 48 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1s7r s VAL 49 N 3.89 2.23 -0.01 3.15 1.01 -1.26 -4.56 120.40 124.85 1s7r s VAL 49 Ca 0.51 -1.03 -0.26 0.00 0.00 0.00 0.00 61.98 61.20 1s7r s VAL 49 Cb 0.14 -2.02 -0.04 0.00 0.00 0.00 0.00 36.38 34.45 1s7r s VAL 49 CO -0.02 0.41 0.80 -1.61 0.00 0.00 0.00 175.10 174.68 1s7r s GLU 50 N 1.27 4.49 -0.11 2.72 2.02 -0.24 -4.93 118.70 123.93 1s7r s GLU 50 Ca 0.02 1.09 -0.06 0.00 0.02 0.00 0.00 54.97 56.04 1s7r s GLU 50 Cb -0.15 -3.42 -0.04 0.00 0.10 0.00 0.00 34.13 30.62 1s7r s GLU 50 CO -0.10 0.11 0.10 -1.64 0.02 0.00 0.00 175.26 173.75 1s7r s MET 51 N 0.57 3.34 0.31 1.61 -1.94 -1.26 -1.50 119.30 120.43 1s7r s MET 51 Ca 0.42 -0.21 -0.19 0.00 -1.71 0.00 0.00 55.69 54.00 1s7r s MET 51 Cb -0.20 -3.09 0.05 0.00 2.01 0.00 0.00 34.83 33.60 1s7r s MET 51 CO 0.22 0.75 0.82 -1.54 -0.01 0.00 0.00 175.02 175.26 1s7r s SER 52 N -0.96 -0.08 -1.42 3.03 1.04 0.89 -4.98 113.70 111.22 1s7r s SER 52 Ca 0.14 -0.87 -0.11 0.00 0.48 0.00 0.00 55.95 55.59 1s7r s SER 52 Cb -0.12 0.74 0.03 0.00 0.10 0.00 0.00 66.02 66.78 1s7r s SER 52 CO 0.03 -1.44 1.12 0.47 0.98 0.00 0.00 173.24 174.41 1s7r n ASP 53 N -1.04 -5.92 -4.76 7.02 9.92 -1.26 -0.78 116.55 119.72 1s7r n ASP 53 Ca -0.06 -0.61 -0.41 0.00 -0.53 0.00 0.00 54.79 53.18 1s7r n ASP 53 Cb 0.60 -4.67 -0.03 0.00 -0.64 0.00 0.00 41.12 36.37 1s7r n ASP 53 CO 0.00 0.00 0.00 -0.32 0.13 0.00 0.00 177.20 177.01 1s7r s MET 54 N -6.42 4.53 0.17 -1.24 1.75 -1.26 -4.31 119.30 112.53 1s7r s MET 54 Ca 0.62 1.94 -0.24 0.00 -1.25 0.00 0.00 55.69 56.76 1s7r s MET 54 Cb -0.28 -3.16 0.07 0.00 2.84 0.00 0.00 34.83 34.29 1s7r s MET 54 CO 0.76 0.05 0.98 -1.54 -0.65 0.00 0.00 175.02 174.62 1s7r s SER 55 N -0.61 -0.11 0.42 1.11 1.04 0.91 -4.98 113.70 111.47 1s7r s SER 55 Ca 0.47 -0.51 0.04 0.00 0.48 0.00 0.00 55.95 56.43 1s7r s SER 55 Cb -0.35 0.50 -0.05 0.00 0.10 0.00 0.00 66.02 66.23 1s7r s SER 55 CO 0.44 -0.96 0.04 -0.36 0.98 0.00 0.00 173.24 173.38 1s7r s PHE 56 N -2.92 2.12 0.42 5.02 0.08 -1.26 -0.95 117.98 120.50 1s7r s PHE 56 Ca 0.15 -0.89 0.07 0.00 0.12 0.00 0.00 56.93 56.38 1s7r s PHE 56 Cb -0.02 -1.54 -0.05 0.00 -0.57 0.00 0.00 43.02 40.85 1s7r s PHE 56 CO 0.03 0.19 0.20 -1.54 -0.10 0.00 0.00 175.22 174.00 1s7r s SER 57 N -3.69 4.46 0.37 1.36 1.04 -1.13 -4.92 113.70 111.19 1s7r s SER 57 Ca 0.26 -1.08 0.15 0.00 0.48 0.00 0.00 55.95 55.75 1s7r s SER 57 Cb 0.07 -0.42 1.00 0.00 0.10 0.00 0.00 66.02 66.76 1s7r s SER 57 CO 0.13 -0.58 1.77 0.11 0.98 0.00 0.00 173.24 175.65 1s7r h LYS 58 N 1.37 0.48 -0.90 4.02 1.57 -2.02 0.49 116.57 121.58 1s7r h LYS 58 Ca -0.42 -0.03 0.14 0.00 -1.87 0.00 0.00 60.65 58.47 1s7r h LYS 58 Cb 1.26 -0.11 -0.07 0.00 0.08 0.00 0.00 32.23 33.39 1s7r h LYS 58 CO 0.69 0.32 0.58 0.22 -0.57 0.00 0.00 179.45 180.68 1s7r h ASP 59 N 0.49 0.67 0.00 0.86 1.82 -2.05 -3.46 116.42 114.75 1s7r h ASP 59 Ca 0.59 0.04 0.00 0.00 -0.39 0.00 0.00 57.03 57.27 1s7r h ASP 59 Cb 1.32 -0.09 0.00 0.00 0.68 0.00 0.00 39.33 41.24 1s7r h ASP 59 CO -0.33 0.34 0.00 0.79 -1.61 0.00 0.00 179.24 178.43 1s7r n TRP 60 N -4.56 0.00 -1.68 0.28 7.02 0.17 -5.06 117.44 113.61 1s7r n TRP 60 Ca 0.17 0.00 -0.32 0.00 -1.02 0.00 0.00 57.50 56.33 1s7r n TRP 60 Cb 0.46 0.00 0.05 0.00 -2.42 0.00 0.00 31.31 29.40 1s7r n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1s7r s SER 61 N -3.00 5.13 0.20 -0.99 1.04 -1.26 -4.66 113.70 110.15 1s7r s SER 61 Ca 0.00 1.88 -0.07 0.00 0.48 0.00 0.00 55.95 58.24 1s7r s SER 61 Cb 0.00 -2.53 -0.06 0.00 0.10 0.00 0.00 66.02 63.52 1s7r s SER 61 CO 0.00 -1.62 0.48 -0.36 0.98 0.00 0.00 173.24 172.72 1s7r s PHE 62 N -2.57 3.45 -0.03 5.02 0.40 0.15 -2.82 117.98 121.59 1s7r s PHE 62 Ca 0.64 0.73 -0.01 0.00 -0.60 0.00 0.00 56.93 57.69 1s7r s PHE 62 Cb -0.18 -2.14 0.03 0.00 0.51 0.00 0.00 43.02 41.24 1s7r s PHE 62 CO 0.45 0.33 0.04 0.71 0.70 0.00 0.00 175.22 177.46 1s7r s TYR 63 N -1.77 0.05 0.05 0.36 1.51 -0.12 -0.88 117.35 116.55 1s7r s TYR 63 Ca 0.45 0.17 -0.06 0.00 -1.01 0.00 0.00 57.07 56.61 1s7r s TYR 63 Cb -0.12 -0.32 -0.01 0.00 -0.11 0.00 0.00 41.96 41.40 1s7r s TYR 63 CO 0.23 -0.12 0.12 -1.50 -1.11 0.00 0.00 175.55 173.16 1s7r s ILE 64 N 1.44 0.14 -0.08 2.71 -1.16 -1.01 -0.06 121.20 123.18 1s7r s ILE 64 Ca -0.04 -1.14 0.02 0.00 -0.51 0.00 0.00 60.65 58.98 1s7r s ILE 64 Cb -0.13 -1.03 0.01 0.00 0.61 0.00 0.00 42.46 41.92 1s7r s ILE 64 CO -0.03 -0.63 -0.14 -0.22 -2.81 0.00 0.00 174.94 171.11 1s7r s LEU 65 N -2.32 1.67 -0.08 8.50 2.96 0.04 -2.20 118.68 127.25 1s7r s LEU 65 Ca -0.02 -0.34 -0.00 0.00 -0.22 0.00 0.00 54.13 53.54 1s7r s LEU 65 Cb 0.01 -0.92 -0.03 0.00 0.50 0.00 0.00 46.19 45.74 1s7r s LEU 65 CO -0.06 0.03 -0.04 0.00 -1.32 0.00 0.00 176.35 174.96 1s7r s ALA 66 N 0.75 3.10 0.04 5.97 0.00 -0.95 -0.08 121.76 130.59 1s7r s ALA 66 Ca -0.13 -0.86 -0.19 0.00 0.00 0.00 0.00 51.96 50.78 1s7r s ALA 66 Cb -0.16 -1.33 0.04 0.00 0.00 0.00 0.00 23.12 21.67 1s7r s ALA 66 CO 0.03 0.58 0.44 -3.38 0.00 0.00 0.00 175.76 173.43 1s7r s HIS 67 N -0.83 -0.31 0.06 0.00 -3.43 -0.56 -1.27 115.29 108.94 1s7r s HIS 67 Ca 0.13 0.31 -0.13 0.00 -0.80 0.00 0.00 55.06 54.56 1s7r s HIS 67 Cb -0.11 0.25 0.02 0.00 -1.43 0.00 0.00 32.58 31.31 1s7r s HIS 67 CO 0.02 -0.59 0.30 -0.08 -2.00 0.00 0.00 174.74 172.39 1s7r s THR 68 N -2.42 0.09 0.50 -5.38 -1.32 -1.02 -1.08 115.64 105.01 1s7r s THR 68 Ca -0.06 -0.73 -0.20 0.00 -1.21 0.00 0.00 61.69 59.50 1s7r s THR 68 Cb -0.01 -1.01 -0.08 0.00 -1.51 0.00 0.00 72.50 69.90 1s7r s THR 68 CO -0.02 -0.40 1.04 -1.61 -2.21 0.00 0.00 174.62 171.42 1s7r s GLU 69 N -2.82 3.72 0.02 7.08 2.02 -1.26 -0.77 118.70 126.68 1s7r s GLU 69 Ca -0.03 1.35 -0.28 0.00 0.02 0.00 0.00 54.97 56.02 1s7r s GLU 69 Cb 0.00 -2.08 0.07 0.00 0.10 0.00 0.00 34.13 32.22 1s7r s GLU 69 CO -0.05 -0.50 0.66 -0.59 0.02 0.00 0.00 175.26 174.80 1s7r s PHE 70 N -2.04 -0.61 -0.26 1.61 -0.71 -0.37 -4.81 117.98 110.79 1s7r s PHE 70 Ca 0.67 0.83 0.03 0.00 -1.04 0.00 0.00 56.93 57.41 1s7r s PHE 70 Cb -0.17 0.47 0.06 0.00 -1.21 0.00 0.00 43.02 42.17 1s7r s PHE 70 CO 0.23 -0.69 -0.09 0.99 -1.34 0.00 0.00 175.22 174.32 1s7r s THR 71 N -2.11 2.11 0.64 -4.49 2.01 -1.26 -1.58 115.64 110.96 1s7r s THR 71 Ca -0.06 -1.64 -0.17 0.00 0.31 0.00 0.00 61.69 60.12 1s7r s THR 71 Cb -0.00 -2.26 -0.04 0.00 0.01 0.00 0.00 72.50 70.21 1s7r s THR 71 CO 0.02 -0.08 0.83 -2.65 -0.69 0.00 0.00 174.62 172.05 1s7r n PRO 72 N 4.44 0.66 -3.78 4.92 -0.02 -1.26 -4.79 135.00 135.17 1s7r n PRO 72 Ca -0.13 0.27 -0.12 0.00 -2.02 0.00 0.00 63.50 61.50 1s7r n PRO 72 Cb 0.42 -2.05 -0.08 0.00 -0.02 0.00 0.00 33.50 31.76 1s7r n PRO 72 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1s7r s THR 73 N -1.67 0.07 0.23 3.45 2.01 -1.26 -2.08 115.64 116.40 1s7r s THR 73 Ca 0.73 -0.58 -0.06 0.00 0.31 0.00 0.00 61.69 62.09 1s7r s THR 73 Cb -0.39 -0.70 0.16 0.00 0.01 0.00 0.00 72.50 71.57 1s7r s THR 73 CO 0.50 -0.32 1.80 -0.08 -0.69 0.00 0.00 174.62 175.82 1s7r h GLU 74 N 3.71 1.10 0.08 4.92 4.57 -2.00 -3.17 114.58 123.79 1s7r h GLU 74 Ca -0.30 -0.20 -0.28 0.00 -1.18 0.00 0.00 59.36 57.39 1s7r h GLU 74 Cb 1.18 -0.18 -0.02 0.00 -0.16 0.00 0.00 28.75 29.58 1s7r h GLU 74 CO 0.42 0.90 -1.41 1.79 -1.18 0.00 0.00 179.01 179.54 1s7r h THR 75 N 1.07 1.27 -2.60 0.32 1.35 -2.02 -3.46 112.91 108.83 1s7r h THR 75 Ca 0.24 -2.95 -0.52 0.00 -0.55 0.00 0.00 66.41 62.63 1s7r h THR 75 Cb 0.23 2.75 0.05 0.00 -1.73 0.00 0.00 68.15 69.45 1s7r h THR 75 CO -0.02 0.81 1.07 -1.81 -0.25 0.00 0.00 175.52 175.32 1s7r s ASP 76 N -6.81 6.39 -0.15 5.36 1.01 -1.20 -4.99 116.67 116.29 1s7r s ASP 76 Ca -0.06 2.82 -0.04 0.00 0.71 0.00 0.00 52.55 55.99 1s7r s ASP 76 Cb 0.08 -2.58 -0.03 0.00 1.01 0.00 0.00 42.92 41.39 1s7r s ASP 76 CO 0.84 -0.99 -0.01 -0.89 0.21 0.00 0.00 175.17 174.33 1s7r s THR 77 N 1.95 4.12 0.14 -1.27 2.01 -1.26 -4.75 115.64 116.58 1s7r s THR 77 Ca 0.78 -0.28 0.10 0.00 0.31 0.00 0.00 61.69 62.60 1s7r s THR 77 Cb -0.48 -2.81 -0.04 0.00 0.01 0.00 0.00 72.50 69.18 1s7r s THR 77 CO 0.34 0.50 -0.19 -0.31 -0.69 0.00 0.00 174.62 174.28 1s7r s TYR 78 N 0.20 2.49 0.22 4.92 1.51 -1.26 -0.48 117.35 124.95 1s7r s TYR 78 Ca -0.01 -0.28 -0.14 0.00 -1.01 0.00 0.00 57.07 55.63 1s7r s TYR 78 Cb -0.13 -1.29 0.01 0.00 -0.11 0.00 0.00 41.96 40.43 1s7r s TYR 78 CO 0.02 0.42 0.47 0.00 -1.11 0.00 0.00 175.55 175.36 1s7r s ALA 79 N -1.30 -0.49 -0.09 3.71 0.00 -0.65 -1.21 121.76 121.74 1s7r s ALA 79 Ca 0.19 -0.63 0.01 0.00 0.00 0.00 0.00 51.96 51.53 1s7r s ALA 79 Cb -0.10 0.95 0.02 0.00 0.00 0.00 0.00 23.12 23.99 1s7r s ALA 79 CO 0.10 -0.81 -0.08 0.00 0.00 0.00 0.00 175.76 174.97 1s7r s ARG 81 N 1.28 3.45 -0.07 0.00 3.52 -0.27 0.78 118.95 127.63 1s7r s ARG 81 Ca -0.04 -0.62 0.05 0.00 -0.13 0.00 0.00 55.73 54.99 1s7r s ARG 81 Cb -0.14 -2.83 -0.01 0.00 -1.56 0.00 0.00 34.95 30.41 1s7r s ARG 81 CO -0.03 0.08 -0.24 0.08 -0.81 0.00 0.00 175.30 174.37 1s7r s VAL 82 N 0.74 2.03 -0.17 7.11 1.01 -0.16 -2.10 120.40 128.87 1s7r s VAL 82 Ca -0.03 -1.04 -0.06 0.00 0.00 0.00 0.00 61.98 60.85 1s7r s VAL 82 Cb -0.15 -1.73 -0.03 0.00 0.00 0.00 0.00 36.38 34.46 1s7r s VAL 82 CO 0.02 0.56 0.02 -0.54 0.00 0.00 0.00 175.10 175.15 1s7r s LYS 83 N 0.04 3.83 0.28 2.72 1.02 -0.47 -1.98 119.74 125.18 1s7r s LYS 83 Ca -0.10 -0.42 -0.04 0.00 0.02 0.00 0.00 55.97 55.43 1s7r s LYS 83 Cb -0.15 -3.07 -0.01 0.00 -0.52 0.00 0.00 37.83 34.07 1s7r s LYS 83 CO 0.06 0.27 0.37 -1.58 -0.92 0.00 0.00 175.35 173.54 1s7r s HIS 84 N 0.34 0.94 -1.23 3.18 2.46 -1.26 -1.82 115.29 117.90 1s7r s HIS 84 Ca -0.00 -1.18 0.28 0.00 0.47 0.00 0.00 55.06 54.63 1s7r s HIS 84 Cb -0.13 -0.18 1.01 0.00 -0.13 0.00 0.00 32.58 33.15 1s7r s HIS 84 CO 0.01 -0.94 1.75 -0.25 -2.47 0.00 0.00 174.74 172.85 1s7r n ASP 85 N -0.81 0.32 -1.11 9.88 8.00 -1.26 -3.56 116.55 128.00 1s7r n ASP 85 Ca 0.01 -0.10 0.05 0.00 0.71 0.00 0.00 54.79 55.46 1s7r n ASP 85 Cb 0.63 -0.13 0.22 0.00 -0.02 0.00 0.00 41.12 41.83 1s7r n ASP 85 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 1s7r n SER 86 N -1.31 3.21 -3.86 -2.24 3.41 -1.26 -4.87 113.62 106.70 1s7r n SER 86 Ca 0.09 -2.32 -0.24 0.00 -0.26 0.00 0.00 58.87 56.14 1s7r n SER 86 Cb 0.32 -0.48 -0.17 0.00 -0.26 0.00 0.00 64.21 63.62 1s7r n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1s7r s MET 87 N -1.78 1.11 0.00 4.33 -1.94 -1.23 -4.85 119.30 114.94 1s7r s MET 87 Ca 0.31 -0.11 0.00 0.00 -1.71 0.00 0.00 55.69 54.18 1s7r s MET 87 Cb 0.21 -1.25 0.00 0.00 2.01 0.00 0.00 34.83 35.80 1s7r s MET 87 CO 0.14 -0.24 0.40 0.00 -0.01 0.00 0.00 175.02 175.31 1s7r n ALA 88 N 4.82 0.00 -2.47 3.03 0.00 -1.26 -4.71 120.51 119.92 1s7r n ALA 88 Ca -0.13 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.09 1s7r n ALA 88 Cb 0.50 0.20 -0.05 0.00 0.00 0.00 0.00 19.45 20.10 1s7r n ALA 88 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1s7r s GLU 89 N -0.87 2.47 0.09 0.00 8.01 -1.26 -5.07 118.70 122.07 1s7r s GLU 89 Ca 0.00 -1.51 -0.31 0.00 0.01 0.00 0.00 54.97 53.16 1s7r s GLU 89 Cb 0.00 -2.26 -0.11 0.00 -4.31 0.00 0.00 34.13 27.45 1s7r s GLU 89 CO 0.00 0.05 1.85 -2.30 0.01 0.00 0.00 175.26 174.87 1s7r n PRO 90 N -1.26 2.71 -3.59 0.39 -0.02 -1.26 -4.94 135.00 127.03 1s7r n PRO 90 Ca -0.02 0.99 -0.36 0.00 -2.02 0.00 0.00 63.50 62.09 1s7r n PRO 90 Cb 0.61 -2.88 -0.07 0.00 -0.02 0.00 0.00 33.50 31.14 1s7r n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1s7r s LYS 91 N 3.05 4.20 -0.18 -0.52 2.20 -0.84 -4.89 119.74 122.77 1s7r s LYS 91 Ca 0.84 0.03 -0.00 0.00 -0.36 0.00 0.00 55.97 56.48 1s7r s LYS 91 Cb -0.51 -3.41 0.01 0.00 -1.51 0.00 0.00 37.83 32.41 1s7r s LYS 91 CO 0.40 0.28 -0.15 0.99 -0.36 0.00 0.00 175.35 176.51 1s7r s THR 92 N 0.34 2.49 -0.25 3.43 2.01 -1.26 -0.99 115.64 121.42 1s7r s THR 92 Ca 0.15 -0.80 -0.09 0.00 0.31 0.00 0.00 61.69 61.26 1s7r s THR 92 Cb -0.13 -2.07 -0.04 0.00 0.01 0.00 0.00 72.50 70.28 1s7r s THR 92 CO 0.03 0.51 0.11 -0.69 -0.69 0.00 0.00 174.62 173.89 1s7r s VAL 93 N 1.22 4.75 0.36 3.82 1.01 0.23 -4.90 120.40 126.90 1s7r s VAL 93 Ca 0.03 -0.03 -0.18 0.00 0.00 0.00 0.00 61.98 61.80 1s7r s VAL 93 Cb -0.14 -3.22 -0.10 0.00 0.00 0.00 0.00 36.38 32.92 1s7r s VAL 93 CO -0.08 0.34 0.82 -0.31 0.00 0.00 0.00 175.10 175.87 1s7r s TYR 94 N 1.40 3.37 0.11 5.22 1.51 -1.26 -0.19 117.35 127.51 1s7r s TYR 94 Ca 0.06 1.38 -0.28 0.00 -1.01 0.00 0.00 57.07 57.22 1s7r s TYR 94 Cb -0.15 -2.66 -0.06 0.00 -0.11 0.00 0.00 41.96 38.98 1s7r s TYR 94 CO 0.05 0.03 0.89 -0.46 -1.11 0.00 0.00 175.55 174.95 1s7r s TRP 95 N -2.03 3.82 -0.37 2.71 -0.00 -0.35 -4.81 118.94 117.92 1s7r s TRP 95 Ca 0.56 1.71 0.03 0.00 -0.00 0.00 0.00 56.10 58.40 1s7r s TRP 95 Cb -0.10 -2.95 0.11 0.00 -0.00 0.00 0.00 33.47 30.52 1s7r s TRP 95 CO 0.16 0.29 0.10 0.34 -0.00 0.00 0.00 176.95 177.84 1s7r s ASP 96 N -0.27 4.48 0.44 5.86 -1.08 -1.26 -4.80 116.67 120.04 1s7r s ASP 96 Ca 0.43 -2.22 0.10 0.00 -0.52 0.00 0.00 52.55 50.34 1s7r s ASP 96 Cb -0.23 -1.44 0.98 0.00 -1.46 0.00 0.00 42.92 40.78 1s7r s ASP 96 CO 0.28 -0.36 2.06 0.03 0.52 0.00 0.00 175.17 177.71 1s7r h ARG 97 N 7.47 0.40 -0.05 4.34 3.08 -1.96 -2.76 114.38 124.90 1s7r h ARG 97 Ca -0.06 -0.02 -0.17 0.00 0.07 0.00 0.00 59.98 59.79 1s7r h ARG 97 Cb 0.99 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.94 1s7r h ARG 97 CO 0.53 0.26 -0.73 -0.44 -1.07 0.00 0.00 179.97 178.53 1s7r h ASP 98 N 0.41 0.32 0.00 7.04 3.32 -2.02 -3.46 116.42 122.03 1s7r h ASP 98 Ca 0.14 -0.21 0.00 0.00 0.02 0.00 0.00 57.03 56.98 1s7r h ASP 98 Cb 0.07 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 39.53 1s7r h ASP 98 CO -0.03 0.94 0.00 0.80 -1.72 0.00 0.00 179.24 179.23