#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1t0m s GLN 2 N 0.00 1.03 -0.10 0.38 -0.21 -1.26 -4.62 119.66 114.87 1t0m s GLN 2 Ca 0.00 -0.71 0.04 0.00 0.02 0.00 0.00 55.36 54.70 1t0m s GLN 2 Cb 0.00 -1.03 0.00 0.00 1.00 0.00 0.00 33.01 32.98 1t0m s GLN 2 CO 0.00 0.26 -0.23 0.15 -2.12 0.00 0.00 175.29 173.35 1t0m s LYS 3 N -0.95 3.00 0.07 2.91 1.02 0.06 -4.94 119.74 120.91 1t0m s LYS 3 Ca 0.03 -0.86 -0.30 0.00 0.02 0.00 0.00 55.97 54.86 1t0m s LYS 3 Cb -0.07 -2.29 -0.05 0.00 -0.52 0.00 0.00 37.83 34.90 1t0m s LYS 3 CO 0.01 0.15 1.14 0.99 -0.92 0.00 0.00 175.35 176.72 1t0m s THR 4 N 0.41 4.18 0.35 2.17 2.01 -1.26 -2.41 115.64 121.09 1t0m s THR 4 Ca -0.17 1.61 -0.28 0.00 0.31 0.00 0.00 61.69 63.15 1t0m s THR 4 Cb -0.18 -4.03 -0.10 0.00 0.01 0.00 0.00 72.50 68.21 1t0m s THR 4 CO 0.07 0.15 1.31 -2.16 -0.69 0.00 0.00 174.62 173.31 1t0m s PRO 5 N 0.82 4.25 -0.09 4.92 0.04 -1.26 -4.46 135.00 139.23 1t0m s PRO 5 Ca 0.56 2.21 -0.04 0.00 0.04 0.00 0.00 61.00 63.77 1t0m s PRO 5 Cb -0.28 -2.99 -0.04 0.00 0.04 0.00 0.00 34.50 31.24 1t0m s PRO 5 CO 0.30 -0.27 0.08 -0.65 0.04 0.00 0.00 177.00 176.49 1t0m s GLN 6 N -1.92 3.22 0.01 4.56 -1.52 -0.09 -4.94 119.66 118.99 1t0m s GLN 6 Ca 0.51 -0.28 0.05 0.00 -1.95 0.00 0.00 55.36 53.69 1t0m s GLN 6 Cb -0.40 -3.00 -0.02 0.00 -0.22 0.00 0.00 33.01 29.38 1t0m s GLN 6 CO 0.52 0.74 -0.15 0.42 -0.25 0.00 0.00 175.29 176.57 1t0m s ILE 7 N -0.99 1.15 -0.04 1.08 1.01 -1.26 -1.35 121.20 120.81 1t0m s ILE 7 Ca 0.15 -0.77 0.01 0.00 0.00 0.00 0.00 60.65 60.04 1t0m s ILE 7 Cb -0.12 -0.99 0.02 0.00 0.01 0.00 0.00 42.46 41.38 1t0m s ILE 7 CO 0.04 0.21 -0.05 -1.10 0.00 0.00 0.00 174.94 174.04 1t0m s GLN 8 N -0.66 0.78 -0.16 2.79 -0.21 -0.52 -4.99 119.66 116.69 1t0m s GLN 8 Ca 0.04 -0.13 0.02 0.00 0.02 0.00 0.00 55.36 55.31 1t0m s GLN 8 Cb -0.06 -0.77 0.02 0.00 1.00 0.00 0.00 33.01 33.19 1t0m s GLN 8 CO 0.00 -0.04 -0.20 0.08 -2.12 0.00 0.00 175.29 173.01 1t0m s VAL 9 N 0.70 2.01 0.14 1.09 1.01 -1.26 -0.55 120.40 123.55 1t0m s VAL 9 Ca -0.09 -0.93 -0.24 0.00 0.00 0.00 0.00 61.98 60.72 1t0m s VAL 9 Cb -0.12 -1.81 0.07 0.00 0.00 0.00 0.00 36.38 34.52 1t0m s VAL 9 CO 0.00 0.54 0.74 -0.72 0.00 0.00 0.00 175.10 175.65 1t0m s TYR 10 N 1.10 -0.38 0.27 5.22 -0.85 -0.72 -4.46 117.35 117.53 1t0m s TYR 10 Ca -0.00 0.12 -0.09 0.00 -0.52 0.00 0.00 57.07 56.58 1t0m s TYR 10 Cb -0.14 0.59 -0.07 0.00 0.38 0.00 0.00 41.96 42.72 1t0m s TYR 10 CO -0.08 -0.85 0.60 -1.54 -1.52 0.00 0.00 175.55 172.16 1t0m s SER 11 N -2.74 6.59 0.17 -0.18 1.04 -1.26 0.16 113.70 117.47 1t0m s SER 11 Ca 0.05 0.94 -0.11 0.00 0.48 0.00 0.00 55.95 57.32 1t0m s SER 11 Cb -0.02 -2.24 0.05 0.00 0.10 0.00 0.00 66.02 63.91 1t0m s SER 11 CO -0.06 -0.15 1.63 -0.09 0.98 0.00 0.00 173.24 175.54 1t0m h ARG 12 N 2.18 0.98 -6.37 4.02 2.43 -1.41 -3.44 114.38 112.77 1t0m h ARG 12 Ca -0.47 -0.30 -0.62 0.00 -0.81 0.00 0.00 59.98 57.77 1t0m h ARG 12 Cb 1.18 -0.09 -0.15 0.00 -0.42 0.00 0.00 29.97 30.48 1t0m h ARG 12 CO 0.67 0.97 -0.77 -1.01 -1.51 0.00 0.00 179.97 178.32 1t0m s HIS 13 N -5.05 2.34 0.19 2.20 3.76 -1.26 -5.06 115.29 112.41 1t0m s HIS 13 Ca -0.12 -0.33 -0.33 0.00 -0.15 0.00 0.00 55.06 54.13 1t0m s HIS 13 Cb 0.13 -1.07 -0.14 0.00 1.11 0.00 0.00 32.58 32.61 1t0m s HIS 13 CO 0.84 0.62 1.47 -2.30 -0.85 0.00 0.00 174.74 174.52 1t0m n PRO 14 N -0.29 2.00 -2.17 8.40 -0.02 -1.26 -4.87 135.00 136.79 1t0m n PRO 14 Ca -0.08 0.72 -0.42 0.00 -2.02 0.00 0.00 63.50 61.70 1t0m n PRO 14 Cb 0.58 -2.42 -0.03 0.00 -0.02 0.00 0.00 33.50 31.62 1t0m n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1t0m s PRO 15 N 0.22 4.32 -0.10 0.52 0.04 -1.26 -5.02 135.00 133.71 1t0m s PRO 15 Ca 0.74 2.07 -0.01 0.00 0.04 0.00 0.00 61.00 63.84 1t0m s PRO 15 Cb -0.69 -3.26 0.03 0.00 0.04 0.00 0.00 34.50 30.62 1t0m s PRO 15 CO 0.44 -0.44 -0.04 -1.21 0.04 0.00 0.00 177.00 175.79 1t0m s GLU 16 N 1.13 1.16 0.15 4.56 2.02 -1.26 -5.11 118.70 121.36 1t0m s GLU 16 Ca 0.64 -0.13 -0.34 0.00 0.02 0.00 0.00 54.97 55.16 1t0m s GLU 16 Cb -0.37 -1.39 -0.15 0.00 0.10 0.00 0.00 34.13 32.33 1t0m s GLU 16 CO 0.30 -0.30 1.47 0.09 0.02 0.00 0.00 175.26 176.85 1t0m n ASN 17 N 5.02 2.59 0.00 -0.19 3.02 -1.26 -1.44 115.26 123.00 1t0m n ASN 17 Ca -0.10 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.55 1t0m n ASN 17 Cb 0.50 -1.36 0.00 0.00 -0.61 0.00 0.00 39.78 38.31 1t0m n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1t0m n GLY 18 N 2.94 1.65 3.58 7.41 0.00 -0.11 -5.00 105.19 115.66 1t0m n GLY 18 Ca 0.16 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.84 1t0m n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1t0m s LYS 19 N -0.45 3.87 0.37 1.61 2.20 -0.52 -4.98 119.74 121.84 1t0m s LYS 19 Ca 0.00 -0.39 -0.27 0.00 -0.36 0.00 0.00 55.97 54.95 1t0m s LYS 19 Cb 0.00 -3.20 -0.12 0.00 -1.51 0.00 0.00 37.83 33.01 1t0m s LYS 19 CO 0.00 0.18 1.17 -2.30 -0.36 0.00 0.00 175.35 174.04 1t0m n PRO 20 N 3.82 1.77 -1.44 4.03 -0.02 -1.26 -4.21 135.00 137.69 1t0m n PRO 20 Ca -0.17 0.62 0.00 0.00 -2.02 0.00 0.00 63.50 61.94 1t0m n PRO 20 Cb 0.52 -2.19 0.00 0.00 -0.02 0.00 0.00 33.50 31.81 1t0m n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1t0m n ASN 21 N 0.65 0.00 -3.91 2.55 2.85 0.12 -4.97 115.26 112.55 1t0m n ASN 21 Ca 0.07 -0.92 -0.21 0.00 -0.11 0.00 0.00 54.58 53.41 1t0m n ASN 21 Cb 0.37 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.23 1t0m n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1t0m s ILE 22 N -2.41 0.63 -0.21 -1.44 -1.09 -1.26 -2.01 121.20 113.41 1t0m s ILE 22 Ca 0.00 -0.17 -0.08 0.00 -2.23 0.00 0.00 60.65 58.16 1t0m s ILE 22 Cb 0.00 -0.64 -0.04 0.00 -1.58 0.00 0.00 42.46 40.20 1t0m s ILE 22 CO 0.00 0.25 0.09 -0.22 -1.23 0.00 0.00 174.94 173.83 1t0m s LEU 23 N 0.90 3.82 0.13 2.97 2.96 0.50 -0.92 118.68 129.05 1t0m s LEU 23 Ca -0.11 0.03 0.05 0.00 -0.22 0.00 0.00 54.13 53.88 1t0m s LEU 23 Cb -0.14 -1.99 -0.04 0.00 0.50 0.00 0.00 46.19 44.51 1t0m s LEU 23 CO 0.00 0.10 0.06 0.20 -1.32 0.00 0.00 176.35 175.40 1t0m s ASN 24 N 0.81 5.22 -0.27 3.68 0.01 0.12 -1.35 114.94 123.16 1t0m s ASN 24 Ca 0.05 -0.18 -0.02 0.00 -0.71 0.00 0.00 52.86 51.99 1t0m s ASN 24 Cb -0.13 -1.29 0.09 0.00 0.41 0.00 0.00 41.25 40.33 1t0m s ASN 24 CO 0.02 0.12 0.10 0.00 -1.51 0.00 0.00 177.10 175.83 1t0m s TYR 26 N 1.85 3.25 -0.16 0.00 5.04 0.29 -1.20 117.35 126.42 1t0m s TYR 26 Ca 0.07 0.41 0.01 0.00 -2.44 0.00 0.00 57.07 55.12 1t0m s TYR 26 Cb -0.17 -2.57 0.01 0.00 0.35 0.00 0.00 41.96 39.58 1t0m s TYR 26 CO -0.25 -0.23 -0.18 0.08 -1.34 0.00 0.00 175.55 173.63 1t0m s VAL 27 N 2.06 2.33 0.40 3.14 1.01 -0.65 -1.43 120.40 127.26 1t0m s VAL 27 Ca 0.15 -0.87 0.05 0.00 0.00 0.00 0.00 61.98 61.31 1t0m s VAL 27 Cb -0.16 -1.97 -0.02 0.00 0.00 0.00 0.00 36.38 34.23 1t0m s VAL 27 CO 0.10 0.53 0.18 0.42 0.00 0.00 0.00 175.10 176.33 1t0m s THR 28 N 1.01 0.38 -1.18 3.92 -4.23 -0.45 -1.03 115.64 114.06 1t0m s THR 28 Ca -0.02 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.49 1t0m s THR 28 Cb -0.15 -2.35 0.00 0.00 1.34 0.00 0.00 72.50 71.34 1t0m s THR 28 CO -0.05 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.03 1t0m n GLN 29 N -0.86 -2.08 -4.17 3.99 1.13 -1.02 -0.91 117.38 113.46 1t0m n GLN 29 Ca -0.02 0.67 -0.26 0.00 -1.94 0.00 0.00 57.00 55.44 1t0m n GLN 29 Cb 0.64 -5.24 -0.07 0.00 0.11 0.00 0.00 30.24 25.68 1t0m n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 1t0m s PHE 30 N -2.62 2.92 -0.28 1.08 -0.71 -1.19 -4.07 117.98 113.11 1t0m s PHE 30 Ca 0.00 -0.11 -0.19 0.00 -1.04 0.00 0.00 56.93 55.59 1t0m s PHE 30 Cb 0.00 -1.41 0.10 0.00 -1.21 0.00 0.00 43.02 40.50 1t0m s PHE 30 CO 0.00 0.52 0.80 -1.58 -1.34 0.00 0.00 175.22 173.63 1t0m s HIS 31 N -1.76 -0.82 1.10 3.49 2.46 -1.01 -1.43 115.29 117.32 1t0m s HIS 31 Ca 0.29 1.75 -0.12 0.00 0.47 0.00 0.00 55.06 57.44 1t0m s HIS 31 Cb -0.09 0.46 0.25 0.00 -0.13 0.00 0.00 32.58 33.06 1t0m s HIS 31 CO 0.20 -0.40 1.06 -1.25 -2.47 0.00 0.00 174.74 171.87 1t0m s PRO 32 N 1.11 -0.42 0.41 2.88 0.04 -1.26 -0.76 135.00 136.99 1t0m s PRO 32 Ca -0.06 0.96 0.12 0.00 0.04 0.00 0.00 61.00 62.06 1t0m s PRO 32 Cb -0.05 -1.60 0.85 0.00 0.04 0.00 0.00 34.50 33.74 1t0m s PRO 32 CO -0.12 -3.43 1.93 -1.00 0.04 0.00 0.00 177.00 174.42 1t0m h PRO 33 N -2.41 0.10 -6.69 0.56 0.13 -1.99 -3.44 132.00 118.25 1t0m h PRO 33 Ca -0.57 -0.02 -0.53 0.00 -0.87 0.00 0.00 66.00 64.01 1t0m h PRO 33 Cb 1.32 -0.01 0.06 0.00 0.13 0.00 0.00 31.00 32.49 1t0m h PRO 33 CO 0.49 0.30 0.87 -1.58 -0.23 0.00 0.00 178.00 177.86 1t0m s HIS 34 N -4.58 2.96 -0.05 1.56 2.46 -1.26 -4.98 115.29 111.40 1t0m s HIS 34 Ca -0.04 0.71 -0.28 0.00 0.47 0.00 0.00 55.06 55.92 1t0m s HIS 34 Cb 0.15 -3.97 0.06 0.00 -0.13 0.00 0.00 32.58 28.70 1t0m s HIS 34 CO 0.72 -3.42 0.61 -1.50 -2.47 0.00 0.00 174.74 168.67 1t0m s ILE 35 N 0.61 0.01 -0.19 0.89 2.07 -1.26 -4.66 121.20 118.67 1t0m s ILE 35 Ca 0.67 -0.09 0.01 0.00 -1.41 0.00 0.00 60.65 59.82 1t0m s ILE 35 Cb -0.45 -0.92 0.02 0.00 0.13 0.00 0.00 42.46 41.24 1t0m s ILE 35 CO 0.38 -0.05 -0.18 -0.70 -1.91 0.00 0.00 174.94 172.47 1t0m s GLU 36 N -1.16 2.94 -0.11 3.50 2.12 -0.67 -5.01 118.70 120.32 1t0m s GLU 36 Ca -0.11 -0.87 0.03 0.00 0.36 0.00 0.00 54.97 54.38 1t0m s GLU 36 Cb -0.01 -2.62 -0.00 0.00 0.26 0.00 0.00 34.13 31.76 1t0m s GLU 36 CO 0.09 -0.24 -0.22 0.42 -0.54 0.00 0.00 175.26 174.77 1t0m s ILE 37 N 1.28 2.26 0.09 -3.70 1.01 -1.26 -0.80 121.20 120.08 1t0m s ILE 37 Ca 0.04 -0.95 0.06 0.00 0.00 0.00 0.00 60.65 59.80 1t0m s ILE 37 Cb -0.14 -1.88 -0.03 0.00 0.01 0.00 0.00 42.46 40.42 1t0m s ILE 37 CO -0.12 0.55 -0.15 -1.10 0.00 0.00 0.00 174.94 174.12 1t0m s GLN 38 N 0.36 0.90 -0.01 2.79 -0.21 -0.17 -5.00 119.66 118.32 1t0m s GLN 38 Ca -0.17 -1.04 0.08 0.00 0.02 0.00 0.00 55.36 54.25 1t0m s GLN 38 Cb -0.17 -0.91 -0.02 0.00 1.00 0.00 0.00 33.01 32.90 1t0m s GLN 38 CO 0.08 0.20 -0.25 -1.64 -2.12 0.00 0.00 175.29 171.55 1t0m s MET 39 N -1.97 2.01 0.12 2.91 -1.94 -1.26 0.20 119.30 119.37 1t0m s MET 39 Ca 0.01 -0.93 0.10 0.00 -1.71 0.00 0.00 55.69 53.16 1t0m s MET 39 Cb -0.09 -1.97 -0.04 0.00 2.01 0.00 0.00 34.83 34.74 1t0m s MET 39 CO 0.03 0.54 -0.24 -0.51 -0.01 0.00 0.00 175.02 174.82 1t0m s LEU 40 N -0.68 2.32 -0.18 -0.03 1.43 0.11 -0.86 118.68 120.79 1t0m s LEU 40 Ca 0.10 -0.73 0.00 0.00 -1.03 0.00 0.00 54.13 52.47 1t0m s LEU 40 Cb -0.10 -1.06 0.04 0.00 0.03 0.00 0.00 46.19 45.11 1t0m s LEU 40 CO -0.01 0.12 -0.07 -0.75 0.23 0.00 0.00 176.35 175.87 1t0m s LYS 41 N -2.02 1.64 -1.45 1.70 2.20 0.39 -1.76 119.74 120.42 1t0m s LYS 41 Ca 0.11 -0.66 -0.10 0.00 -0.36 0.00 0.00 55.97 54.96 1t0m s LYS 41 Cb -0.10 -2.19 0.05 0.00 -1.51 0.00 0.00 37.83 34.09 1t0m s LYS 41 CO 0.05 -0.44 0.77 0.09 -0.36 0.00 0.00 175.35 175.46 1t0m n ASN 42 N 4.80 -5.01 0.00 1.43 3.02 0.84 -1.64 115.26 118.70 1t0m n ASN 42 Ca -0.13 -0.52 0.00 0.00 -0.03 0.00 0.00 54.58 53.90 1t0m n ASN 42 Cb 0.47 -4.03 0.00 0.00 -0.61 0.00 0.00 39.78 35.61 1t0m n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1t0m n GLY 43 N -1.53 1.30 3.49 7.41 0.00 -1.26 -5.05 105.19 109.55 1t0m n GLY 43 Ca -0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.67 1t0m n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1t0m s LYS 44 N -0.56 3.02 0.24 1.61 2.20 -0.65 -5.05 119.74 120.55 1t0m s LYS 44 Ca 0.00 -0.61 -0.31 0.00 -0.36 0.00 0.00 55.97 54.69 1t0m s LYS 44 Cb 0.00 -2.61 -0.13 0.00 -1.51 0.00 0.00 37.83 33.58 1t0m s LYS 44 CO 0.00 0.47 1.48 1.63 -0.36 0.00 0.00 175.35 178.57 1t0m n LYS 45 N 2.80 2.23 -3.11 4.03 5.02 -1.26 -0.46 118.16 127.40 1t0m n LYS 45 Ca -0.18 0.79 -0.40 0.00 -2.02 0.00 0.00 58.31 56.50 1t0m n LYS 45 Cb 0.53 -2.50 -0.06 0.00 -0.02 0.00 0.00 35.03 32.97 1t0m n LYS 45 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1t0m s ILE 46 N 0.09 4.99 0.06 -0.18 1.01 -0.04 -4.83 121.20 122.31 1t0m s ILE 46 Ca 0.68 1.14 -0.36 0.00 0.00 0.00 0.00 60.65 62.11 1t0m s ILE 46 Cb -0.61 -3.93 -0.20 0.00 0.01 0.00 0.00 42.46 37.72 1t0m s ILE 46 CO 0.48 0.05 1.59 -0.65 0.00 0.00 0.00 174.94 176.40 1t0m h PRO 47 N 7.80 -1.16 -6.14 2.79 0.11 -1.93 -3.40 132.00 130.08 1t0m h PRO 47 Ca -0.28 0.08 -0.59 0.00 0.11 0.00 0.00 66.00 65.32 1t0m h PRO 47 Cb 1.13 0.26 -0.10 0.00 0.11 0.00 0.00 31.00 32.40 1t0m h PRO 47 CO 0.77 -0.77 1.45 0.21 -0.21 0.00 0.00 178.00 179.45 1t0m s LYS 48 N -6.01 3.54 -0.14 1.05 2.20 -1.26 -4.95 119.74 114.18 1t0m s LYS 48 Ca -0.19 -1.02 -0.00 0.00 -0.36 0.00 0.00 55.97 54.40 1t0m s LYS 48 Cb 0.03 -5.23 0.03 0.00 -1.51 0.00 0.00 37.83 31.15 1t0m s LYS 48 CO 0.61 -2.21 -0.07 0.08 -0.36 0.00 0.00 175.35 173.40 1t0m s VAL 49 N 5.08 1.13 0.22 4.02 1.01 -1.26 -4.63 120.40 125.97 1t0m s VAL 49 Ca 0.45 -0.48 -0.16 0.00 0.00 0.00 0.00 61.98 61.79 1t0m s VAL 49 Cb -0.01 -1.20 -0.08 0.00 0.00 0.00 0.00 36.38 35.09 1t0m s VAL 49 CO -0.07 0.28 0.66 -1.61 0.00 0.00 0.00 175.10 174.36 1t0m s GLU 50 N 1.65 4.09 -0.06 2.72 2.02 0.04 -4.89 118.70 124.26 1t0m s GLU 50 Ca 0.03 0.67 0.05 0.00 0.02 0.00 0.00 54.97 55.75 1t0m s GLU 50 Cb -0.14 -2.78 -0.01 0.00 0.10 0.00 0.00 34.13 31.31 1t0m s GLU 50 CO -0.08 0.36 -0.23 -1.64 0.02 0.00 0.00 175.26 173.69 1t0m s MET 51 N -2.25 2.49 0.88 1.61 -1.94 -1.26 -0.68 119.30 118.15 1t0m s MET 51 Ca 0.44 -0.83 -0.12 0.00 -1.71 0.00 0.00 55.69 53.47 1t0m s MET 51 Cb -0.14 -2.06 0.12 0.00 2.01 0.00 0.00 34.83 34.76 1t0m s MET 51 CO 0.20 0.30 1.15 -1.54 -0.01 0.00 0.00 175.02 175.12 1t0m s SER 52 N 0.01 3.78 0.69 3.03 1.04 0.86 -5.01 113.70 118.11 1t0m s SER 52 Ca -0.07 0.90 -0.14 0.00 0.48 0.00 0.00 55.95 57.11 1t0m s SER 52 Cb -0.14 -1.44 0.02 0.00 0.10 0.00 0.00 66.02 64.56 1t0m s SER 52 CO 0.05 -2.38 1.11 -1.81 0.98 0.00 0.00 173.24 171.19 1t0m s ASP 53 N -4.20 4.87 0.15 7.02 1.11 -1.26 -4.69 116.67 119.67 1t0m s ASP 53 Ca 0.63 1.99 -0.15 0.00 0.18 0.00 0.00 52.55 55.20 1t0m s ASP 53 Cb -0.13 -2.55 -0.07 0.00 1.07 0.00 0.00 42.92 41.24 1t0m s ASP 53 CO 0.52 -1.79 0.57 -0.32 1.18 0.00 0.00 175.17 175.33 1t0m s MET 54 N -4.26 4.02 0.20 8.23 1.75 -1.26 -4.71 119.30 123.28 1t0m s MET 54 Ca 0.66 0.55 0.00 0.00 -1.25 0.00 0.00 55.69 55.65 1t0m s MET 54 Cb -0.20 -2.95 -0.04 0.00 2.84 0.00 0.00 34.83 34.47 1t0m s MET 54 CO 0.45 0.48 0.08 -1.12 -0.65 0.00 0.00 175.02 174.26 1t0m s SER 55 N -1.66 0.71 0.09 1.11 0.01 -1.04 -5.02 113.70 107.90 1t0m s SER 55 Ca 0.38 -1.31 0.03 0.00 1.31 0.00 0.00 55.95 56.35 1t0m s SER 55 Cb -0.15 0.25 -0.04 0.00 0.21 0.00 0.00 66.02 66.29 1t0m s SER 55 CO 0.19 -0.73 -0.09 0.72 0.41 0.00 0.00 173.24 173.74 1t0m s PHE 56 N -3.92 0.95 0.59 2.43 -0.12 -1.26 -0.97 117.98 115.69 1t0m s PHE 56 Ca 0.33 -0.69 0.09 0.00 -0.05 0.00 0.00 56.93 56.61 1t0m s PHE 56 Cb 0.07 -0.53 0.09 0.00 -0.63 0.00 0.00 43.02 42.02 1t0m s PHE 56 CO 0.09 -0.05 0.76 -1.54 -0.05 0.00 0.00 175.22 174.43 1t0m s SER 57 N -2.43 4.95 0.45 1.98 1.04 0.45 -4.95 113.70 115.18 1t0m s SER 57 Ca 0.04 -0.98 0.22 0.00 0.48 0.00 0.00 55.95 55.71 1t0m s SER 57 Cb -0.02 0.47 1.20 0.00 0.10 0.00 0.00 66.02 67.77 1t0m s SER 57 CO -0.01 -1.39 1.85 0.50 0.98 0.00 0.00 173.24 175.17 1t0m h LYS 58 N 0.20 0.28 -0.42 4.02 3.11 -2.02 0.26 116.57 122.00 1t0m h LYS 58 Ca -0.29 -0.02 0.00 0.00 -2.81 0.00 0.00 60.65 57.53 1t0m h LYS 58 Cb 1.29 -0.06 0.00 0.00 -1.00 0.00 0.00 32.23 32.46 1t0m h LYS 58 CO 0.43 0.19 0.00 -0.40 -2.81 0.00 0.00 179.45 176.85 1t0m n ASP 59 N -4.46 1.54 0.00 4.20 5.75 -1.26 -4.89 116.55 117.43 1t0m n ASP 59 Ca 0.20 -2.08 0.00 0.00 -0.01 0.00 0.00 54.79 52.90 1t0m n ASP 59 Cb 0.80 -0.27 0.00 0.00 -1.03 0.00 0.00 41.12 40.62 1t0m n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1t0m n TRP 60 N 0.15 0.00 -2.33 2.11 7.02 0.91 -5.01 117.44 120.29 1t0m n TRP 60 Ca 0.08 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.22 1t0m n TRP 60 Cb 0.29 -0.08 -0.01 0.00 -2.42 0.00 0.00 31.31 29.09 1t0m n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1t0m s SER 61 N -3.00 5.99 0.38 -0.99 1.04 -1.26 -4.63 113.70 111.23 1t0m s SER 61 Ca 0.00 1.99 0.01 0.00 0.48 0.00 0.00 55.95 58.43 1t0m s SER 61 Cb 0.00 -2.56 -0.02 0.00 0.10 0.00 0.00 66.02 63.54 1t0m s SER 61 CO 0.00 -1.03 0.58 -0.36 0.98 0.00 0.00 173.24 173.42 1t0m s PHE 62 N -2.01 3.38 0.01 5.02 0.40 -0.51 -0.42 117.98 123.85 1t0m s PHE 62 Ca 0.68 0.27 -0.14 0.00 -0.60 0.00 0.00 56.93 57.14 1t0m s PHE 62 Cb -0.19 -2.04 0.02 0.00 0.51 0.00 0.00 43.02 41.32 1t0m s PHE 62 CO 0.26 -0.05 0.30 1.52 0.70 0.00 0.00 175.22 177.96 1t0m s TYR 63 N -2.39 -0.15 0.03 0.36 -0.85 -0.14 -2.44 117.35 111.78 1t0m s TYR 63 Ca 0.43 0.15 -0.23 0.00 -0.52 0.00 0.00 57.07 56.90 1t0m s TYR 63 Cb -0.10 0.09 0.05 0.00 0.38 0.00 0.00 41.96 42.38 1t0m s TYR 63 CO 0.36 -0.43 0.52 -1.50 -1.52 0.00 0.00 175.55 172.99 1t0m s ILE 64 N -1.77 0.03 -0.14 -3.49 2.07 -0.20 -2.49 121.20 115.21 1t0m s ILE 64 Ca -0.11 -0.24 0.01 0.00 -1.41 0.00 0.00 60.65 58.91 1t0m s ILE 64 Cb -0.04 -0.94 -0.00 0.00 0.13 0.00 0.00 42.46 41.61 1t0m s ILE 64 CO 0.02 -0.13 -0.18 -0.22 -1.91 0.00 0.00 174.94 172.52 1t0m s LEU 65 N -1.79 2.37 -0.04 8.50 2.96 -1.26 -1.64 118.68 127.78 1t0m s LEU 65 Ca -0.07 -0.49 0.03 0.00 -0.22 0.00 0.00 54.13 53.38 1t0m s LEU 65 Cb -0.01 -1.52 -0.03 0.00 0.50 0.00 0.00 46.19 45.13 1t0m s LEU 65 CO 0.01 0.11 -0.11 0.00 -1.32 0.00 0.00 176.35 175.04 1t0m s ALA 66 N 0.66 2.82 0.08 5.97 0.00 -0.34 -0.10 121.76 130.85 1t0m s ALA 66 Ca -0.09 -0.98 -0.15 0.00 0.00 0.00 0.00 51.96 50.74 1t0m s ALA 66 Cb -0.16 -1.05 0.03 0.00 0.00 0.00 0.00 23.12 21.93 1t0m s ALA 66 CO 0.02 0.57 0.35 -3.38 0.00 0.00 0.00 175.76 173.33 1t0m s HIS 67 N -0.83 -0.15 -0.02 0.00 -3.43 0.14 -0.05 115.29 110.95 1t0m s HIS 67 Ca 0.13 -0.07 -0.17 0.00 -0.80 0.00 0.00 55.06 54.15 1t0m s HIS 67 Cb -0.11 0.17 0.03 0.00 -1.43 0.00 0.00 32.58 31.24 1t0m s HIS 67 CO 0.03 -0.60 0.36 -0.08 -2.00 0.00 0.00 174.74 172.45 1t0m s THR 68 N -3.19 0.05 0.22 -5.38 -1.32 -0.46 -0.78 115.64 104.78 1t0m s THR 68 Ca -0.01 -0.39 -0.30 0.00 -1.21 0.00 0.00 61.69 59.78 1t0m s THR 68 Cb 0.01 -0.66 -0.09 0.00 -1.51 0.00 0.00 72.50 70.25 1t0m s THR 68 CO -0.07 -0.22 0.98 -1.61 -2.21 0.00 0.00 174.62 171.49 1t0m s GLU 69 N -1.25 4.78 0.08 7.08 2.02 -1.26 -0.37 118.70 129.79 1t0m s GLU 69 Ca -0.13 1.55 -0.21 0.00 0.02 0.00 0.00 54.97 56.20 1t0m s GLU 69 Cb -0.04 -3.28 0.05 0.00 0.10 0.00 0.00 34.13 30.96 1t0m s GLU 69 CO 0.05 0.40 0.50 -0.59 0.02 0.00 0.00 175.26 175.64 1t0m s PHE 70 N -0.94 -0.39 -0.34 1.61 -0.71 -0.85 -4.89 117.98 111.47 1t0m s PHE 70 Ca 0.43 0.31 0.04 0.00 -1.04 0.00 0.00 56.93 56.67 1t0m s PHE 70 Cb -0.27 0.36 0.10 0.00 -1.21 0.00 0.00 43.02 42.00 1t0m s PHE 70 CO 0.33 -0.69 0.05 0.99 -1.34 0.00 0.00 175.22 174.56 1t0m s THR 71 N -2.97 2.32 0.46 -4.49 2.01 -1.26 0.16 115.64 111.87 1t0m s THR 71 Ca -0.02 -2.31 -0.25 0.00 0.31 0.00 0.00 61.69 59.42 1t0m s THR 71 Cb -0.00 -2.70 -0.08 0.00 0.01 0.00 0.00 72.50 69.72 1t0m s THR 71 CO -0.06 -0.59 1.39 -0.81 -0.69 0.00 0.00 174.62 173.86 1t0m n PRO 72 N 4.27 2.12 -4.51 4.92 -0.04 -1.26 -4.72 135.00 135.77 1t0m n PRO 72 Ca 0.03 0.76 -0.24 0.00 -0.04 0.00 0.00 63.50 64.01 1t0m n PRO 72 Cb 0.42 -2.57 -0.10 0.00 -0.04 0.00 0.00 33.50 31.21 1t0m n PRO 72 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1t0m s THR 73 N -1.21 1.19 0.35 0.52 -4.23 -1.26 -0.93 115.64 110.07 1t0m s THR 73 Ca 0.62 -2.00 0.06 0.00 -1.18 0.00 0.00 61.69 59.20 1t0m s THR 73 Cb -0.46 -2.69 0.14 0.00 1.34 0.00 0.00 72.50 70.84 1t0m s THR 73 CO 0.57 0.00 1.86 -0.08 -0.54 0.00 0.00 174.62 176.43 1t0m h GLU 74 N 1.94 0.39 -0.01 3.99 4.57 -1.97 -3.33 114.58 120.17 1t0m h GLU 74 Ca -0.40 -0.10 0.00 0.00 -1.18 0.00 0.00 59.36 57.68 1t0m h GLU 74 Cb 1.26 -0.05 0.00 0.00 -0.16 0.00 0.00 28.75 29.80 1t0m h GLU 74 CO 0.69 0.51 -0.20 0.25 -1.18 0.00 0.00 179.01 179.08 1t0m n THR 75 N -4.24 0.00 -2.42 0.32 -2.24 -1.26 -5.01 114.28 99.43 1t0m n THR 75 Ca 0.00 -0.40 -0.40 0.00 -2.27 0.00 0.00 64.05 60.98 1t0m n THR 75 Cb 0.29 1.09 -0.04 0.00 -2.10 0.00 0.00 70.33 69.57 1t0m n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1t0m s ASP 76 N -1.27 7.18 -0.15 3.42 1.01 -1.25 -5.02 116.67 120.58 1t0m s ASP 76 Ca 0.07 2.31 -0.05 0.00 0.71 0.00 0.00 52.55 55.59 1t0m s ASP 76 Cb 0.07 -2.63 -0.03 0.00 1.01 0.00 0.00 42.92 41.34 1t0m s ASP 76 CO 0.22 -0.23 0.01 -0.89 0.21 0.00 0.00 175.17 174.49 1t0m s THR 77 N -0.96 4.29 0.15 -1.27 2.01 -1.26 -4.83 115.64 113.76 1t0m s THR 77 Ca 0.46 -0.22 0.10 0.00 0.31 0.00 0.00 61.69 62.34 1t0m s THR 77 Cb -0.33 -2.88 -0.04 0.00 0.01 0.00 0.00 72.50 69.26 1t0m s THR 77 CO 0.42 0.51 -0.24 -0.31 -0.69 0.00 0.00 174.62 174.31 1t0m s TYR 78 N 0.07 2.14 0.16 4.92 1.51 -1.26 -0.11 117.35 124.77 1t0m s TYR 78 Ca 0.02 -0.39 -0.18 0.00 -1.01 0.00 0.00 57.07 55.51 1t0m s TYR 78 Cb -0.13 -1.12 0.04 0.00 -0.11 0.00 0.00 41.96 40.64 1t0m s TYR 78 CO 0.02 0.35 0.48 0.00 -1.11 0.00 0.00 175.55 175.29 1t0m s ALA 79 N -1.36 -1.07 -0.08 3.71 0.00 -0.73 -1.00 121.76 121.24 1t0m s ALA 79 Ca 0.14 0.00 0.04 0.00 0.00 0.00 0.00 51.96 52.15 1t0m s ALA 79 Cb -0.09 0.79 -0.00 0.00 0.00 0.00 0.00 23.12 23.82 1t0m s ALA 79 CO 0.07 -0.72 -0.22 0.00 0.00 0.00 0.00 175.76 174.89 1t0m s ARG 81 N 0.27 3.21 -0.09 0.00 3.52 0.13 -0.66 118.95 125.33 1t0m s ARG 81 Ca -0.14 -0.79 0.03 0.00 -0.13 0.00 0.00 55.73 54.70 1t0m s ARG 81 Cb -0.16 -2.46 0.01 0.00 -1.56 0.00 0.00 34.95 30.77 1t0m s ARG 81 CO 0.06 0.19 -0.18 0.08 -0.81 0.00 0.00 175.30 174.65 1t0m s VAL 82 N 0.35 1.64 -0.21 7.11 1.01 0.88 -1.00 120.40 130.17 1t0m s VAL 82 Ca -0.15 -0.76 -0.05 0.00 0.00 0.00 0.00 61.98 61.02 1t0m s VAL 82 Cb -0.17 -1.46 -0.02 0.00 0.00 0.00 0.00 36.38 34.73 1t0m s VAL 82 CO 0.07 0.47 -0.01 -0.54 0.00 0.00 0.00 175.10 175.09 1t0m s LYS 83 N 0.64 3.55 -0.12 2.72 1.02 0.02 -0.66 119.74 126.91 1t0m s LYS 83 Ca -0.14 -0.55 -0.11 0.00 0.02 0.00 0.00 55.97 55.20 1t0m s LYS 83 Cb -0.16 -3.08 0.03 0.00 -0.52 0.00 0.00 37.83 34.10 1t0m s LYS 83 CO 0.04 -0.07 0.31 -1.58 -0.92 0.00 0.00 175.35 173.13 1t0m s HIS 84 N 1.19 -0.34 0.49 3.18 2.46 -1.26 -1.66 115.29 119.35 1t0m s HIS 84 Ca 0.03 0.83 0.35 0.00 0.47 0.00 0.00 55.06 56.74 1t0m s HIS 84 Cb -0.15 0.12 1.49 0.00 -0.13 0.00 0.00 32.58 33.91 1t0m s HIS 84 CO 0.01 -0.16 1.69 -0.44 -2.47 0.00 0.00 174.74 173.36 1t0m h ASP 85 N 5.67 0.14 0.70 9.88 5.19 -1.94 0.22 116.42 136.28 1t0m h ASP 85 Ca -0.26 0.06 0.00 0.00 -0.62 0.00 0.00 57.03 56.20 1t0m h ASP 85 Cb 1.19 0.04 0.00 0.00 0.18 0.00 0.00 39.33 40.74 1t0m h ASP 85 CO 0.31 -0.05 0.00 -1.54 -3.12 0.00 0.00 179.24 174.85 1t0m n SER 86 N -4.35 0.49 -4.35 6.45 3.41 -1.26 -4.74 113.62 109.27 1t0m n SER 86 Ca 0.34 0.62 -0.30 0.00 -0.26 0.00 0.00 58.87 59.26 1t0m n SER 86 Cb 1.44 -0.72 -0.15 0.00 -0.26 0.00 0.00 64.21 64.52 1t0m n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1t0m s MET 87 N -3.22 1.87 0.18 4.33 -1.94 0.77 -4.87 119.30 116.41 1t0m s MET 87 Ca 0.05 -1.08 -0.10 0.00 -1.71 0.00 0.00 55.69 52.85 1t0m s MET 87 Cb 0.10 -2.01 0.08 0.00 2.01 0.00 0.00 34.83 35.01 1t0m s MET 87 CO 0.37 0.52 1.68 0.00 -0.01 0.00 0.00 175.02 177.58 1t0m h ALA 88 N 4.87 0.82 -2.22 3.03 0.00 -1.85 -3.44 119.26 120.47 1t0m h ALA 88 Ca -0.46 -0.24 -0.37 0.00 0.00 0.00 0.00 54.91 53.84 1t0m h ALA 88 Cb 1.14 -0.24 -0.14 0.00 0.00 0.00 0.00 17.79 18.55 1t0m h ALA 88 CO 0.44 0.55 -0.72 -1.83 0.00 0.00 0.00 179.25 177.69 1t0m s GLU 89 N -5.28 1.16 0.34 0.00 4.04 -1.26 -5.09 118.70 112.61 1t0m s GLU 89 Ca -0.12 -1.51 -0.29 0.00 0.04 0.00 0.00 54.97 53.09 1t0m s GLU 89 Cb 0.13 -0.78 -0.11 0.00 0.02 0.00 0.00 34.13 33.39 1t0m s GLU 89 CO 0.83 0.10 1.56 -2.14 -1.84 0.00 0.00 175.26 173.76 1t0m s PRO 90 N -3.72 4.10 -0.22 -4.83 0.02 -1.26 -4.85 135.00 124.24 1t0m s PRO 90 Ca 0.19 2.60 -0.10 0.00 0.02 0.00 0.00 61.00 63.72 1t0m s PRO 90 Cb 0.02 -2.99 -0.05 0.00 0.02 0.00 0.00 34.50 31.50 1t0m s PRO 90 CO 0.03 -0.61 0.13 0.21 -0.33 0.00 0.00 177.00 176.43 1t0m s LYS 91 N -1.28 4.08 -0.17 5.54 2.47 0.17 -4.90 119.74 125.65 1t0m s LYS 91 Ca 0.59 -0.27 -0.02 0.00 -1.56 0.00 0.00 55.97 54.70 1t0m s LYS 91 Cb -0.48 -3.43 -0.01 0.00 -1.46 0.00 0.00 37.83 32.45 1t0m s LYS 91 CO 0.56 0.18 -0.09 0.99 0.16 0.00 0.00 175.35 177.14 1t0m s THR 92 N 0.70 3.20 -0.13 3.43 2.01 -1.26 -0.09 115.64 123.50 1t0m s THR 92 Ca 0.07 -0.58 0.03 0.00 0.31 0.00 0.00 61.69 61.51 1t0m s THR 92 Cb -0.12 -2.39 0.01 0.00 0.01 0.00 0.00 72.50 70.00 1t0m s THR 92 CO 0.01 0.49 -0.22 -0.69 -0.69 0.00 0.00 174.62 173.52 1t0m s VAL 93 N 0.80 2.06 0.19 3.82 1.01 0.17 -4.96 120.40 123.49 1t0m s VAL 93 Ca -0.03 -0.99 -0.16 0.00 0.00 0.00 0.00 61.98 60.80 1t0m s VAL 93 Cb -0.15 -1.81 -0.08 0.00 0.00 0.00 0.00 36.38 34.34 1t0m s VAL 93 CO 0.01 0.55 0.63 -0.31 0.00 0.00 0.00 175.10 175.99 1t0m s TYR 94 N 0.72 3.60 0.04 5.22 2.02 -1.26 -0.64 117.35 127.04 1t0m s TYR 94 Ca -0.09 1.20 -0.30 0.00 -0.37 0.00 0.00 57.07 57.50 1t0m s TYR 94 Cb -0.16 -2.48 -0.05 0.00 -0.40 0.00 0.00 41.96 38.87 1t0m s TYR 94 CO 0.00 0.36 1.21 -0.46 -1.57 0.00 0.00 175.55 175.09 1t0m s TRP 95 N -1.54 3.36 -0.26 2.71 -0.00 -0.17 -4.85 118.94 118.20 1t0m s TRP 95 Ca 0.42 1.26 -0.01 0.00 -0.00 0.00 0.00 56.10 57.77 1t0m s TRP 95 Cb -0.15 -3.43 0.03 0.00 -0.00 0.00 0.00 33.47 29.92 1t0m s TRP 95 CO 0.20 -1.34 -0.06 0.34 -0.00 0.00 0.00 176.95 176.09 1t0m s ASP 96 N 1.18 4.38 0.61 5.86 -1.08 -1.26 -4.77 116.67 121.58 1t0m s ASP 96 Ca 0.58 -1.01 0.29 0.00 -0.52 0.00 0.00 52.55 51.89 1t0m s ASP 96 Cb -0.29 -1.65 1.52 0.00 -1.46 0.00 0.00 42.92 41.04 1t0m s ASP 96 CO 0.28 -0.15 1.91 0.03 0.52 0.00 0.00 175.17 177.76 1t0m h ARG 97 N 7.97 0.00 -0.21 4.34 3.08 -1.95 -0.45 114.38 127.17 1t0m h ARG 97 Ca -0.29 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.76 1t0m h ARG 97 Cb 1.09 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.14 1t0m h ARG 97 CO 0.55 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.20 1t0m n ASP 98 N -3.54 2.35 0.00 7.04 8.00 -1.26 -4.83 116.55 124.31 1t0m n ASP 98 Ca 0.05 -1.81 0.00 0.00 0.71 0.00 0.00 54.79 53.74 1t0m n ASP 98 Cb 0.58 -0.13 0.00 0.00 -0.02 0.00 0.00 41.12 41.54 1t0m n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04