#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k8d s GLN 2 N 0.00 3.39 -0.05 9.51 0.74 -1.26 -4.52 119.66 127.47 1k8d s GLN 2 Ca 0.00 -0.63 0.06 0.00 0.05 0.00 0.00 55.36 54.84 1k8d s GLN 2 Cb 0.00 -2.93 -0.01 0.00 1.10 0.00 0.00 33.01 31.17 1k8d s GLN 2 CO 0.00 -0.10 -0.23 0.15 -0.55 0.00 0.00 175.29 174.56 1k8d s LYS 3 N 1.20 2.33 0.03 1.67 1.02 -1.07 -4.97 119.74 119.95 1k8d s LYS 3 Ca 0.02 -0.84 -0.30 0.00 0.02 0.00 0.00 55.97 54.87 1k8d s LYS 3 Cb -0.14 -2.01 -0.04 0.00 -0.52 0.00 0.00 37.83 35.12 1k8d s LYS 3 CO -0.02 0.37 1.04 0.95 -0.92 0.00 0.00 175.35 176.76 1k8d s THR 4 N -0.16 4.62 0.45 2.17 -4.23 -1.26 -2.76 115.64 114.48 1k8d s THR 4 Ca -0.02 1.90 -0.25 0.00 -1.18 0.00 0.00 61.69 62.14 1k8d s THR 4 Cb -0.13 -4.22 -0.08 0.00 1.34 0.00 0.00 72.50 69.41 1k8d s THR 4 CO 0.03 0.16 1.40 -2.16 -0.54 0.00 0.00 174.62 173.51 1k8d s PRO 5 N 0.93 3.68 -0.08 3.99 0.04 -1.24 -4.60 135.00 137.72 1k8d s PRO 5 Ca 0.53 2.36 -0.03 0.00 0.04 0.00 0.00 61.00 63.90 1k8d s PRO 5 Cb -0.23 -2.64 -0.04 0.00 0.04 0.00 0.00 34.50 31.63 1k8d s PRO 5 CO 0.29 -0.80 0.07 -0.65 0.04 0.00 0.00 177.00 175.95 1k8d s GLN 6 N -2.46 3.17 -0.02 4.56 -1.52 0.59 -4.90 119.66 119.08 1k8d s GLN 6 Ca 0.61 -0.33 0.04 0.00 -1.95 0.00 0.00 55.36 53.74 1k8d s GLN 6 Cb -0.42 -2.95 -0.01 0.00 -0.22 0.00 0.00 33.01 29.41 1k8d s GLN 6 CO 0.54 0.72 -0.13 0.42 -0.25 0.00 0.00 175.29 176.59 1k8d s ILE 7 N -1.01 1.09 -0.06 1.08 1.01 -1.26 -0.03 121.20 122.01 1k8d s ILE 7 Ca 0.16 -0.56 0.02 0.00 0.00 0.00 0.00 60.65 60.27 1k8d s ILE 7 Cb -0.12 -0.93 0.02 0.00 0.01 0.00 0.00 42.46 41.44 1k8d s ILE 7 CO 0.06 0.32 -0.10 -1.10 0.00 0.00 0.00 174.94 174.12 1k8d s GLN 8 N -0.12 1.45 -0.15 2.79 -0.21 0.51 -4.97 119.66 118.97 1k8d s GLN 8 Ca 0.01 -0.32 0.01 0.00 0.02 0.00 0.00 55.36 55.08 1k8d s GLN 8 Cb -0.07 -1.27 0.00 0.00 1.00 0.00 0.00 33.01 32.67 1k8d s GLN 8 CO 0.00 -0.02 -0.17 0.08 -2.12 0.00 0.00 175.29 173.06 1k8d s VAL 9 N 0.80 2.50 -0.08 1.09 1.01 -1.26 0.40 120.40 124.87 1k8d s VAL 9 Ca -0.12 -0.83 -0.30 0.00 0.00 0.00 0.00 61.98 60.73 1k8d s VAL 9 Cb -0.15 -2.03 0.11 0.00 0.00 0.00 0.00 36.38 34.31 1k8d s VAL 9 CO 0.02 0.53 0.94 -0.72 0.00 0.00 0.00 175.10 175.87 1k8d s TYR 10 N 0.75 -0.35 0.39 5.22 1.13 -0.37 -4.39 117.35 119.74 1k8d s TYR 10 Ca -0.07 0.39 -0.13 0.00 -1.41 0.00 0.00 57.07 55.85 1k8d s TYR 10 Cb -0.16 0.50 -0.07 0.00 -1.10 0.00 0.00 41.96 41.13 1k8d s TYR 10 CO 0.01 -0.45 0.78 -1.54 -2.51 0.00 0.00 175.55 171.84 1k8d s SER 11 N -1.91 6.62 0.13 -0.18 1.04 -1.26 0.12 113.70 118.26 1k8d s SER 11 Ca 0.02 1.23 -0.13 0.00 0.48 0.00 0.00 55.95 57.55 1k8d s SER 11 Cb -0.01 -2.36 -0.03 0.00 0.10 0.00 0.00 66.02 63.73 1k8d s SER 11 CO -0.04 -0.36 1.52 -0.09 0.98 0.00 0.00 173.24 175.26 1k8d h ARG 12 N 1.54 0.81 -6.17 4.02 2.43 -0.15 -3.45 114.38 113.41 1k8d h ARG 12 Ca -0.47 -0.33 -0.54 0.00 -0.81 0.00 0.00 59.98 57.83 1k8d h ARG 12 Cb 1.18 -0.04 -0.08 0.00 -0.42 0.00 0.00 29.97 30.62 1k8d h ARG 12 CO 0.64 0.95 -0.58 -1.01 -1.51 0.00 0.00 179.97 178.46 1k8d s HIS 13 N -4.73 2.81 0.09 2.20 3.76 -1.26 -5.04 115.29 113.12 1k8d s HIS 13 Ca -0.12 -0.24 -0.33 0.00 -0.15 0.00 0.00 55.06 54.22 1k8d s HIS 13 Cb 0.10 -1.38 -0.12 0.00 1.11 0.00 0.00 32.58 32.29 1k8d s HIS 13 CO 0.83 0.50 1.75 -0.35 -0.85 0.00 0.00 174.74 176.62 1k8d n PRO 14 N -1.05 2.40 -1.70 8.40 -0.04 -1.26 -4.86 135.00 136.90 1k8d n PRO 14 Ca -0.06 0.87 -0.43 0.00 -0.04 0.00 0.00 63.50 63.85 1k8d n PRO 14 Cb 0.59 -2.71 -0.03 0.00 -0.04 0.00 0.00 33.50 31.31 1k8d n PRO 14 CO 0.00 0.00 0.00 -0.35 -0.04 0.00 0.00 175.50 175.11 1k8d n PRO 15 N 4.99 2.70 -3.67 0.54 -0.04 -1.26 -5.00 135.00 133.26 1k8d n PRO 15 Ca 0.19 0.98 -0.24 0.00 -0.04 0.00 0.00 63.50 64.38 1k8d n PRO 15 Cb 0.32 -2.84 -0.17 0.00 -0.04 0.00 0.00 33.50 30.77 1k8d n PRO 15 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 1k8d s GLU 16 N 1.91 0.19 0.06 0.54 2.12 -1.26 -5.11 118.70 117.15 1k8d s GLU 16 Ca 0.79 0.03 -0.36 0.00 0.36 0.00 0.00 54.97 55.79 1k8d s GLU 16 Cb -0.52 -1.37 -0.15 0.00 0.26 0.00 0.00 34.13 32.35 1k8d s GLU 16 CO 0.36 -0.51 1.52 0.09 -0.54 0.00 0.00 175.26 176.17 1k8d n ASN 17 N 5.23 2.39 0.00 -1.70 3.02 -1.26 -0.62 115.26 122.33 1k8d n ASN 17 Ca -0.06 1.09 0.00 0.00 -0.03 0.00 0.00 54.58 55.58 1k8d n ASN 17 Cb 0.49 -1.28 0.00 0.00 -0.61 0.00 0.00 39.78 38.38 1k8d n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1k8d n GLY 18 N 3.18 2.61 3.66 7.41 0.00 0.20 -4.96 105.19 117.28 1k8d n GLY 18 Ca 0.19 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.83 1k8d n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1k8d s LYS 19 N -0.51 4.13 0.34 1.61 1.02 0.21 -4.94 119.74 121.60 1k8d s LYS 19 Ca 0.00 0.09 -0.27 0.00 0.02 0.00 0.00 55.97 55.81 1k8d s LYS 19 Cb 0.00 -3.56 -0.12 0.00 -0.52 0.00 0.00 37.83 33.63 1k8d s LYS 19 CO 0.00 -0.06 1.12 -0.35 -0.92 0.00 0.00 175.35 175.14 1k8d n PRO 20 N 4.60 1.66 -2.92 -1.68 -0.04 -1.26 -4.21 135.00 131.15 1k8d n PRO 20 Ca -0.09 0.59 -0.08 0.00 -0.04 0.00 0.00 63.50 63.88 1k8d n PRO 20 Cb 0.51 -2.09 -0.00 0.00 -0.04 0.00 0.00 33.50 31.88 1k8d n PRO 20 CO 0.00 0.00 0.00 -1.71 -0.04 0.00 0.00 175.50 173.75 1k8d n ASN 21 N 0.85 -1.13 -4.07 3.54 2.85 0.25 -4.96 115.26 112.59 1k8d n ASN 21 Ca 0.08 -2.10 -0.28 0.00 -0.11 0.00 0.00 54.58 52.17 1k8d n ASN 21 Cb 0.35 1.97 -0.17 0.00 1.24 0.00 0.00 39.78 43.18 1k8d n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1k8d s ILE 22 N -2.57 1.46 -0.22 -1.44 1.01 -1.26 -0.33 121.20 117.86 1k8d s ILE 22 Ca 0.14 -0.65 -0.11 0.00 0.00 0.00 0.00 60.65 60.03 1k8d s ILE 22 Cb -0.02 -1.32 -0.05 0.00 0.01 0.00 0.00 42.46 41.08 1k8d s ILE 22 CO 0.10 0.43 0.20 -0.22 0.00 0.00 0.00 174.94 175.45 1k8d s LEU 23 N 0.78 4.16 0.04 2.97 2.96 -0.06 0.65 118.68 130.18 1k8d s LEU 23 Ca -0.11 0.23 0.03 0.00 -0.22 0.00 0.00 54.13 54.06 1k8d s LEU 23 Cb -0.16 -2.18 -0.04 0.00 0.50 0.00 0.00 46.19 44.31 1k8d s LEU 23 CO 0.02 0.08 0.01 0.20 -1.32 0.00 0.00 176.35 175.33 1k8d s ASN 24 N 0.83 5.13 -0.32 3.68 0.01 0.32 -1.67 114.94 122.92 1k8d s ASN 24 Ca 0.10 -0.07 0.01 0.00 -0.71 0.00 0.00 52.86 52.19 1k8d s ASN 24 Cb -0.13 -1.30 0.10 0.00 0.41 0.00 0.00 41.25 40.33 1k8d s ASN 24 CO 0.03 0.23 0.08 0.00 -1.51 0.00 0.00 177.10 175.94 1k8d s TYR 26 N 1.41 3.23 -0.21 0.00 5.04 0.16 -1.40 117.35 125.58 1k8d s TYR 26 Ca 0.10 0.42 0.00 0.00 -2.44 0.00 0.00 57.07 55.15 1k8d s TYR 26 Cb -0.18 -2.76 0.02 0.00 0.35 0.00 0.00 41.96 39.39 1k8d s TYR 26 CO -0.20 -0.36 -0.13 0.08 -1.34 0.00 0.00 175.55 173.59 1k8d s VAL 27 N 2.29 2.45 0.38 3.14 1.01 -0.73 -0.36 120.40 128.58 1k8d s VAL 27 Ca 0.19 -1.01 0.01 0.00 0.00 0.00 0.00 61.98 61.17 1k8d s VAL 27 Cb -0.16 -2.16 -0.00 0.00 0.00 0.00 0.00 36.38 34.06 1k8d s VAL 27 CO 0.11 0.35 0.04 0.35 0.00 0.00 0.00 175.10 175.95 1k8d n THR 28 N 4.63 0.00 -4.27 3.92 -2.24 0.95 -1.07 114.28 116.19 1k8d n THR 28 Ca -0.18 -1.92 -0.32 0.00 -2.27 0.00 0.00 64.05 59.36 1k8d n THR 28 Cb 0.48 0.48 -0.08 0.00 -2.10 0.00 0.00 70.33 69.12 1k8d n THR 28 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1k8d n GLN 29 N -0.93 -1.47 -4.42 -0.78 6.02 -0.86 -0.30 117.38 114.65 1k8d n GLN 29 Ca -0.13 0.17 -0.22 0.00 -0.01 0.00 0.00 57.00 56.81 1k8d n GLN 29 Cb 0.51 -3.97 -0.10 0.00 1.02 0.00 0.00 30.24 27.69 1k8d n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1k8d s PHE 30 N -4.12 2.05 -0.29 1.08 -0.71 -0.95 -3.70 117.98 111.34 1k8d s PHE 30 Ca 0.14 -0.43 -0.24 0.00 -1.04 0.00 0.00 56.93 55.36 1k8d s PHE 30 Cb -0.08 -0.92 0.15 0.00 -1.21 0.00 0.00 43.02 40.96 1k8d s PHE 30 CO 0.98 0.56 1.16 -1.58 -1.34 0.00 0.00 175.22 175.00 1k8d s HIS 31 N -2.64 -0.34 0.97 3.49 2.46 -1.11 0.27 115.29 118.39 1k8d s HIS 31 Ca 0.26 0.81 -0.11 0.00 0.47 0.00 0.00 55.06 56.49 1k8d s HIS 31 Cb -0.04 0.39 0.17 0.00 -0.13 0.00 0.00 32.58 32.98 1k8d s HIS 31 CO 0.11 -0.16 1.10 -1.25 -2.47 0.00 0.00 174.74 172.07 1k8d s PRO 32 N 0.25 0.65 0.00 2.88 0.04 -1.26 -2.59 135.00 134.96 1k8d s PRO 32 Ca 0.04 1.15 0.05 0.00 0.04 0.00 0.00 61.00 62.28 1k8d s PRO 32 Cb -0.05 -1.71 0.24 0.00 0.04 0.00 0.00 34.50 33.02 1k8d s PRO 32 CO -0.10 -2.76 0.94 -0.35 0.04 0.00 0.00 177.00 174.77 1k8d n PRO 33 N -4.28 0.08 -2.65 0.56 -0.04 -1.26 -4.69 135.00 122.72 1k8d n PRO 33 Ca 0.08 0.19 -0.42 0.00 -0.04 0.00 0.00 63.50 63.31 1k8d n PRO 33 Cb 0.53 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.47 1k8d n PRO 33 CO 0.00 0.00 0.00 -1.58 -0.04 0.00 0.00 175.50 173.88 1k8d s HIS 34 N -2.46 3.56 -0.05 0.54 2.46 -1.26 -4.99 115.29 113.09 1k8d s HIS 34 Ca 0.05 1.59 -0.29 0.00 0.47 0.00 0.00 55.06 56.88 1k8d s HIS 34 Cb 0.03 -3.19 0.09 0.00 -0.13 0.00 0.00 32.58 29.38 1k8d s HIS 34 CO 0.07 -0.30 0.80 -1.50 -2.47 0.00 0.00 174.74 171.33 1k8d s ILE 35 N 1.40 0.00 -0.10 0.89 2.07 -1.26 -4.67 121.20 119.52 1k8d s ILE 35 Ca 0.52 0.00 0.03 0.00 -1.41 0.00 0.00 60.65 59.79 1k8d s ILE 35 Cb -0.21 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.38 1k8d s ILE 35 CO 0.25 0.00 -0.20 -0.70 -1.91 0.00 0.00 174.94 172.37 1k8d s GLU 36 N -1.82 2.68 -0.06 3.50 2.12 -0.52 -4.98 118.70 119.61 1k8d s GLU 36 Ca -0.04 -0.74 0.05 0.00 0.36 0.00 0.00 54.97 54.59 1k8d s GLU 36 Cb -0.00 -2.10 -0.00 0.00 0.26 0.00 0.00 34.13 32.29 1k8d s GLU 36 CO 0.01 0.09 -0.20 0.42 -0.54 0.00 0.00 175.26 175.04 1k8d s ILE 37 N 0.56 1.70 0.00 -3.70 1.01 -1.26 -0.41 121.20 119.10 1k8d s ILE 37 Ca -0.15 -0.85 0.02 0.00 0.00 0.00 0.00 60.65 59.68 1k8d s ILE 37 Cb -0.17 -1.46 -0.01 0.00 0.01 0.00 0.00 42.46 40.83 1k8d s ILE 37 CO 0.05 0.48 -0.08 -1.10 0.00 0.00 0.00 174.94 174.29 1k8d s GLN 38 N 0.11 0.62 -0.12 2.79 -0.21 0.10 -4.96 119.66 117.99 1k8d s GLN 38 Ca -0.08 -0.33 -0.02 0.00 0.02 0.00 0.00 55.36 54.94 1k8d s GLN 38 Cb -0.14 -0.59 -0.03 0.00 1.00 0.00 0.00 33.01 33.25 1k8d s GLN 38 CO 0.04 0.16 -0.03 -1.64 -2.12 0.00 0.00 175.29 171.70 1k8d s MET 39 N -0.34 3.33 0.16 2.91 -1.94 -1.26 0.10 119.30 122.27 1k8d s MET 39 Ca 0.02 -0.50 0.11 0.00 -1.71 0.00 0.00 55.69 53.61 1k8d s MET 39 Cb -0.04 -2.83 -0.04 0.00 2.01 0.00 0.00 34.83 33.94 1k8d s MET 39 CO -0.00 0.44 -0.22 -0.51 -0.01 0.00 0.00 175.02 174.72 1k8d s LEU 40 N -0.17 2.52 -0.18 -0.03 1.43 0.21 -0.20 118.68 122.26 1k8d s LEU 40 Ca 0.03 -0.75 -0.00 0.00 -1.03 0.00 0.00 54.13 52.38 1k8d s LEU 40 Cb -0.13 -1.30 0.04 0.00 0.03 0.00 0.00 46.19 44.83 1k8d s LEU 40 CO 0.02 0.14 -0.05 -0.75 0.23 0.00 0.00 176.35 175.94 1k8d s LYS 41 N -2.46 1.47 -1.45 1.70 2.20 0.29 -1.60 119.74 119.89 1k8d s LYS 41 Ca 0.19 -0.60 -0.07 0.00 -0.36 0.00 0.00 55.97 55.13 1k8d s LYS 41 Cb -0.09 -2.12 0.05 0.00 -1.51 0.00 0.00 37.83 34.16 1k8d s LYS 41 CO 0.10 -0.46 0.73 0.09 -0.36 0.00 0.00 175.35 175.45 1k8d n ASN 42 N 4.84 -2.39 0.00 1.43 3.02 0.91 -1.25 115.26 121.82 1k8d n ASN 42 Ca -0.12 -0.88 0.00 0.00 -0.03 0.00 0.00 54.58 53.55 1k8d n ASN 42 Cb 0.47 -3.60 0.00 0.00 -0.61 0.00 0.00 39.78 36.04 1k8d n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1k8d n GLY 43 N -1.69 0.90 3.54 7.41 0.00 -1.26 -5.01 105.19 109.08 1k8d n GLY 43 Ca -0.15 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.55 1k8d n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1k8d s LYS 44 N -0.19 2.56 0.24 1.61 1.02 -0.38 -5.01 119.74 119.59 1k8d s LYS 44 Ca 0.00 -0.68 -0.31 0.00 0.02 0.00 0.00 55.97 55.00 1k8d s LYS 44 Cb 0.00 -2.47 -0.14 0.00 -0.52 0.00 0.00 37.83 34.71 1k8d s LYS 44 CO 0.00 0.62 1.38 1.63 -0.92 0.00 0.00 175.35 178.06 1k8d n LYS 45 N 2.01 1.95 -3.39 1.68 5.02 -1.26 -0.55 118.16 123.62 1k8d n LYS 45 Ca -0.17 0.69 -0.39 0.00 -2.02 0.00 0.00 58.31 56.43 1k8d n LYS 45 Cb 0.53 -2.33 -0.08 0.00 -0.02 0.00 0.00 35.03 33.12 1k8d n LYS 45 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1k8d s ILE 46 N -0.12 5.18 0.00 -0.18 1.01 0.71 -4.83 121.20 122.98 1k8d s ILE 46 Ca 0.68 0.64 0.00 0.00 0.00 0.00 0.00 60.65 61.97 1k8d s ILE 46 Cb -0.67 -3.71 0.00 0.00 0.01 0.00 0.00 42.46 38.09 1k8d s ILE 46 CO 0.50 0.19 0.26 -0.81 0.00 0.00 0.00 174.94 175.09 1k8d n PRO 47 N 4.97 0.00 -2.11 2.79 -0.04 -1.26 -4.55 135.00 134.80 1k8d n PRO 47 Ca -0.08 0.17 -0.43 0.00 -0.04 0.00 0.00 63.50 63.12 1k8d n PRO 47 Cb 0.51 -0.76 -0.03 0.00 -0.04 0.00 0.00 33.50 33.18 1k8d n PRO 47 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1k8d s LYS 48 N -0.53 3.98 -0.16 0.54 2.20 -1.26 -4.98 119.74 119.52 1k8d s LYS 48 Ca 0.00 1.85 -0.04 0.00 -0.36 0.00 0.00 55.97 57.42 1k8d s LYS 48 Cb 0.00 -3.99 0.06 0.00 -1.51 0.00 0.00 37.83 32.39 1k8d s LYS 48 CO 0.00 -1.07 0.07 0.08 -0.36 0.00 0.00 175.35 174.07 1k8d s VAL 49 N 4.61 0.09 0.32 4.02 1.01 -1.26 -4.72 120.40 124.46 1k8d s VAL 49 Ca 0.70 -0.22 -0.27 0.00 0.00 0.00 0.00 61.98 62.19 1k8d s VAL 49 Cb -0.27 -0.66 -0.09 0.00 0.00 0.00 0.00 36.38 35.35 1k8d s VAL 49 CO 0.27 -0.21 1.03 -1.61 0.00 0.00 0.00 175.10 174.59 1k8d s GLU 50 N 2.06 4.50 -0.11 2.72 0.41 0.10 -4.84 118.70 123.54 1k8d s GLU 50 Ca 0.02 1.58 0.01 0.00 -0.41 0.00 0.00 54.97 56.16 1k8d s GLU 50 Cb -0.16 -2.91 0.02 0.00 -1.78 0.00 0.00 34.13 29.30 1k8d s GLU 50 CO -0.08 0.14 -0.12 1.41 -0.49 0.00 0.00 175.26 176.12 1k8d s MET 51 N -1.87 1.94 0.99 1.61 1.75 -1.26 -0.23 119.30 122.23 1k8d s MET 51 Ca 0.49 -0.44 -0.12 0.00 -1.25 0.00 0.00 55.69 54.37 1k8d s MET 51 Cb -0.26 -1.78 0.19 0.00 2.84 0.00 0.00 34.83 35.82 1k8d s MET 51 CO 0.32 -0.16 1.08 -1.54 -0.65 0.00 0.00 175.02 174.07 1k8d s SER 52 N 1.31 2.59 0.00 1.11 1.04 0.14 -4.92 113.70 114.96 1k8d s SER 52 Ca -0.01 1.40 -0.30 0.00 0.48 0.00 0.00 55.95 57.52 1k8d s SER 52 Cb -0.14 -2.09 -0.05 0.00 0.10 0.00 0.00 66.02 63.85 1k8d s SER 52 CO -0.05 -3.18 1.25 -1.81 0.98 0.00 0.00 173.24 170.42 1k8d s ASP 53 N -3.22 7.01 0.44 7.02 -0.00 -1.26 -4.67 116.67 121.99 1k8d s ASP 53 Ca 0.65 1.97 -0.25 0.00 -0.00 0.00 0.00 52.55 54.93 1k8d s ASP 53 Cb -0.20 -2.57 -0.08 0.00 -0.00 0.00 0.00 42.92 40.08 1k8d s ASP 53 CO 0.59 -0.58 1.29 -0.32 -0.00 0.00 0.00 175.17 176.15 1k8d s MET 54 N 1.82 3.76 0.03 8.23 1.75 -1.26 -4.86 119.30 128.76 1k8d s MET 54 Ca 0.59 2.10 -0.00 0.00 -1.25 0.00 0.00 55.69 57.13 1k8d s MET 54 Cb -0.28 -2.59 0.00 0.00 2.84 0.00 0.00 34.83 34.80 1k8d s MET 54 CO 0.26 -0.65 0.04 0.45 -0.65 0.00 0.00 175.02 174.47 1k8d n SER 55 N -0.23 -0.10 -4.06 1.11 2.88 -0.99 -5.01 113.62 107.23 1k8d n SER 55 Ca 0.06 -1.15 -0.08 0.00 -1.33 0.00 0.00 58.87 56.37 1k8d n SER 55 Cb 0.45 0.19 -0.10 0.00 -0.75 0.00 0.00 64.21 63.99 1k8d n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1k8d s PHE 56 N -4.49 0.47 0.00 0.66 -0.12 -1.26 -1.10 117.98 112.13 1k8d s PHE 56 Ca 0.02 -0.86 0.00 0.00 -0.05 0.00 0.00 56.93 56.04 1k8d s PHE 56 Cb -0.00 -0.33 0.00 0.00 -0.63 0.00 0.00 43.02 42.05 1k8d s PHE 56 CO 0.02 -0.29 0.00 -1.13 -0.05 0.00 0.00 175.22 173.76 1k8d n SER 57 N 0.63 0.00 -0.23 1.98 3.41 0.03 -4.92 113.62 114.52 1k8d n SER 57 Ca -0.17 -0.84 -0.01 0.00 -0.26 0.00 0.00 58.87 57.59 1k8d n SER 57 Cb 0.59 0.00 0.06 0.00 -0.26 0.00 0.00 64.21 64.60 1k8d n SER 57 CO 0.00 0.00 0.00 0.07 -0.16 0.00 0.00 175.04 174.95 1k8d h LYS 58 N 0.00 -0.04 -0.63 4.33 2.10 -2.02 -0.25 116.57 120.06 1k8d h LYS 58 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1k8d h LYS 58 Cb 0.00 0.01 0.00 0.00 -0.90 0.00 0.00 32.23 31.34 1k8d h LYS 58 CO 0.00 -0.03 0.00 -0.40 -2.00 0.00 0.00 179.45 177.02 1k8d n ASP 59 N -5.46 0.77 0.00 7.07 5.75 -1.26 -4.86 116.55 118.57 1k8d n ASP 59 Ca 0.08 -2.02 0.00 0.00 -0.01 0.00 0.00 54.79 52.84 1k8d n ASP 59 Cb 0.36 -0.33 0.00 0.00 -1.03 0.00 0.00 41.12 40.12 1k8d n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1k8d n TRP 60 N -0.15 0.00 -1.91 2.11 7.02 -0.10 -4.98 117.44 119.43 1k8d n TRP 60 Ca 0.01 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.11 1k8d n TRP 60 Cb 0.18 -0.15 0.03 0.00 -2.42 0.00 0.00 31.31 28.95 1k8d n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1k8d s SER 61 N -1.55 5.51 0.54 -0.99 1.04 -1.26 -4.57 113.70 112.43 1k8d s SER 61 Ca 0.00 2.63 -0.06 0.00 0.48 0.00 0.00 55.95 59.01 1k8d s SER 61 Cb 0.00 -2.63 -0.01 0.00 0.10 0.00 0.00 66.02 63.48 1k8d s SER 61 CO 0.00 -1.40 0.86 -0.36 0.98 0.00 0.00 173.24 173.32 1k8d s PHE 62 N -1.37 3.40 -0.00 5.02 0.08 0.14 -0.79 117.98 124.46 1k8d s PHE 62 Ca 0.69 0.74 -0.24 0.00 0.12 0.00 0.00 56.93 58.25 1k8d s PHE 62 Cb -0.37 -2.55 0.05 0.00 -0.57 0.00 0.00 43.02 39.58 1k8d s PHE 62 CO 0.44 -0.58 0.53 1.52 -0.10 0.00 0.00 175.22 177.02 1k8d s TYR 63 N -2.89 -0.45 -0.03 0.36 -0.85 -0.26 -2.02 117.35 111.20 1k8d s TYR 63 Ca 0.51 0.65 -0.27 0.00 -0.52 0.00 0.00 57.07 57.44 1k8d s TYR 63 Cb -0.10 0.31 0.06 0.00 0.38 0.00 0.00 41.96 42.60 1k8d s TYR 63 CO 0.45 -0.57 0.60 -1.50 -1.52 0.00 0.00 175.55 173.01 1k8d s ILE 64 N -1.76 0.01 -0.21 -3.49 2.07 -0.23 -2.34 121.20 115.25 1k8d s ILE 64 Ca -0.09 -0.11 -0.04 0.00 -1.41 0.00 0.00 60.65 59.00 1k8d s ILE 64 Cb -0.01 -0.92 -0.02 0.00 0.13 0.00 0.00 42.46 41.64 1k8d s ILE 64 CO 0.04 -0.06 -0.03 -0.22 -1.91 0.00 0.00 174.94 172.76 1k8d s LEU 65 N -1.29 3.05 -0.06 8.50 2.96 -1.26 -1.77 118.68 128.81 1k8d s LEU 65 Ca -0.11 -0.31 0.02 0.00 -0.22 0.00 0.00 54.13 53.51 1k8d s LEU 65 Cb -0.01 -1.77 -0.03 0.00 0.50 0.00 0.00 46.19 44.88 1k8d s LEU 65 CO 0.08 0.02 -0.08 0.00 -1.32 0.00 0.00 176.35 175.05 1k8d s ALA 66 N 1.24 2.95 0.09 5.97 0.00 -0.49 0.25 121.76 131.76 1k8d s ALA 66 Ca 0.03 -0.92 -0.20 0.00 0.00 0.00 0.00 51.96 50.87 1k8d s ALA 66 Cb -0.14 -1.18 0.05 0.00 0.00 0.00 0.00 23.12 21.84 1k8d s ALA 66 CO -0.00 0.58 0.49 -3.38 0.00 0.00 0.00 175.76 173.45 1k8d s HIS 67 N -0.83 -0.37 0.04 0.00 -3.43 0.67 0.28 115.29 111.66 1k8d s HIS 67 Ca 0.13 0.27 -0.06 0.00 -0.80 0.00 0.00 55.06 54.60 1k8d s HIS 67 Cb -0.11 0.35 -0.01 0.00 -1.43 0.00 0.00 32.58 31.38 1k8d s HIS 67 CO 0.02 -0.69 0.10 0.95 -2.00 0.00 0.00 174.74 173.12 1k8d s THR 68 N -3.04 0.14 0.26 -5.38 -4.23 -0.67 0.02 115.64 102.74 1k8d s THR 68 Ca -0.02 -1.14 -0.30 0.00 -1.18 0.00 0.00 61.69 59.05 1k8d s THR 68 Cb -0.00 -0.99 -0.09 0.00 1.34 0.00 0.00 72.50 72.76 1k8d s THR 68 CO -0.07 -0.63 1.02 -1.61 -0.54 0.00 0.00 174.62 172.80 1k8d s GLU 69 N -2.83 4.74 0.12 3.99 2.02 -1.26 -0.88 118.70 124.59 1k8d s GLU 69 Ca -0.03 1.65 -0.19 0.00 0.02 0.00 0.00 54.97 56.42 1k8d s GLU 69 Cb 0.00 -3.22 0.05 0.00 0.10 0.00 0.00 34.13 31.06 1k8d s GLU 69 CO -0.06 0.35 0.47 -0.59 0.02 0.00 0.00 175.26 175.45 1k8d s PHE 70 N -1.18 -0.32 -0.30 1.61 -0.71 0.55 -4.86 117.98 112.77 1k8d s PHE 70 Ca 0.43 0.10 0.01 0.00 -1.04 0.00 0.00 56.93 56.43 1k8d s PHE 70 Cb -0.29 0.34 0.09 0.00 -1.21 0.00 0.00 43.02 41.95 1k8d s PHE 70 CO 0.36 -0.72 0.03 0.99 -1.34 0.00 0.00 175.22 174.54 1k8d s THR 71 N -3.53 1.59 0.47 -4.49 2.01 -1.26 0.87 115.64 111.30 1k8d s THR 71 Ca 0.01 -1.69 -0.24 0.00 0.31 0.00 0.00 61.69 60.08 1k8d s THR 71 Cb 0.01 -2.08 -0.07 0.00 0.01 0.00 0.00 72.50 70.36 1k8d s THR 71 CO -0.10 -0.47 1.39 -2.84 -0.69 0.00 0.00 174.62 171.91 1k8d s PRO 72 N 1.29 3.56 0.30 4.92 0.02 -1.26 -4.74 135.00 139.09 1k8d s PRO 72 Ca 0.05 2.32 0.03 0.00 0.02 0.00 0.00 61.00 63.42 1k8d s PRO 72 Cb -0.18 -2.55 -0.06 0.00 0.02 0.00 0.00 34.50 31.73 1k8d s PRO 72 CO -0.13 -0.88 0.07 0.95 -0.33 0.00 0.00 177.00 176.67 1k8d s THR 73 N -1.25 0.98 0.29 0.99 -4.23 -1.26 0.60 115.64 111.76 1k8d s THR 73 Ca 0.64 -2.00 0.19 0.00 -1.18 0.00 0.00 61.69 59.33 1k8d s THR 73 Cb -0.42 -2.72 0.16 0.00 1.34 0.00 0.00 72.50 70.87 1k8d s THR 73 CO 0.52 -0.02 1.85 -0.08 -0.54 0.00 0.00 174.62 176.35 1k8d h GLU 74 N 2.22 0.00 0.00 3.99 4.81 -1.96 -3.34 114.58 120.31 1k8d h GLU 74 Ca -0.40 0.00 -0.34 0.00 -0.13 0.00 0.00 59.36 58.49 1k8d h GLU 74 Cb 1.24 0.00 -0.07 0.00 0.63 0.00 0.00 28.75 30.56 1k8d h GLU 74 CO 0.66 0.31 -2.29 2.41 -0.73 0.00 0.00 179.01 179.37 1k8d n THR 75 N -3.73 1.29 -2.01 0.32 -1.04 -1.26 -5.00 114.28 102.85 1k8d n THR 75 Ca -0.01 -0.80 -0.41 0.00 -2.04 0.00 0.00 64.05 60.79 1k8d n THR 75 Cb 0.41 -0.51 -0.02 0.00 -1.82 0.00 0.00 70.33 68.39 1k8d n THR 75 CO 0.00 0.00 0.00 -1.81 -0.64 0.00 0.00 175.07 172.62 1k8d s ASP 76 N -5.33 6.63 0.01 8.00 1.01 -1.25 -5.01 116.67 120.73 1k8d s ASP 76 Ca -0.10 2.79 -0.03 0.00 0.71 0.00 0.00 52.55 55.93 1k8d s ASP 76 Cb 0.06 -2.65 -0.04 0.00 1.01 0.00 0.00 42.92 41.29 1k8d s ASP 76 CO 0.77 -0.66 0.20 -0.89 0.21 0.00 0.00 175.17 174.81 1k8d s THR 77 N -0.97 5.40 -0.02 -1.27 2.01 -1.26 -4.76 115.64 114.77 1k8d s THR 77 Ca 0.52 -0.17 0.01 0.00 0.31 0.00 0.00 61.69 62.35 1k8d s THR 77 Cb -0.42 -3.57 0.01 0.00 0.01 0.00 0.00 72.50 68.54 1k8d s THR 77 CO 0.54 0.27 -0.02 -0.31 -0.69 0.00 0.00 174.62 174.42 1k8d s TYR 78 N -1.38 0.38 0.23 4.92 1.51 -1.26 -0.06 117.35 121.69 1k8d s TYR 78 Ca 0.30 -0.05 -0.02 0.00 -1.01 0.00 0.00 57.07 56.29 1k8d s TYR 78 Cb -0.13 -0.36 -0.03 0.00 -0.11 0.00 0.00 41.96 41.33 1k8d s TYR 78 CO 0.21 -0.08 0.21 0.00 -1.11 0.00 0.00 175.55 174.78 1k8d s ALA 79 N 0.53 1.04 -0.06 3.71 0.00 -0.62 0.20 121.76 126.56 1k8d s ALA 79 Ca -0.06 -1.63 0.01 0.00 0.00 0.00 0.00 51.96 50.29 1k8d s ALA 79 Cb -0.09 1.35 0.02 0.00 0.00 0.00 0.00 23.12 24.40 1k8d s ALA 79 CO -0.01 -0.65 -0.08 0.00 0.00 0.00 0.00 175.76 175.03 1k8d s ARG 81 N 0.94 3.44 -0.09 0.00 3.52 0.28 -0.84 118.95 126.20 1k8d s ARG 81 Ca -0.10 -0.64 0.03 0.00 -0.13 0.00 0.00 55.73 54.89 1k8d s ARG 81 Cb -0.15 -2.78 0.01 0.00 -1.56 0.00 0.00 34.95 30.46 1k8d s ARG 81 CO 0.01 0.11 -0.20 0.08 -0.81 0.00 0.00 175.30 174.48 1k8d s VAL 82 N 0.65 1.77 -0.14 7.11 1.01 0.15 0.00 120.40 130.96 1k8d s VAL 82 Ca -0.05 -0.85 -0.01 0.00 0.00 0.00 0.00 61.98 61.08 1k8d s VAL 82 Cb -0.15 -1.56 -0.02 0.00 0.00 0.00 0.00 36.38 34.66 1k8d s VAL 82 CO 0.02 0.50 -0.11 -0.75 0.00 0.00 0.00 175.10 174.76 1k8d s LYS 83 N 0.51 3.41 -0.13 2.72 2.20 0.45 -0.16 119.74 128.76 1k8d s LYS 83 Ca -0.16 -0.66 -0.26 0.00 -0.36 0.00 0.00 55.97 54.52 1k8d s LYS 83 Cb -0.17 -2.69 0.06 0.00 -1.51 0.00 0.00 37.83 33.52 1k8d s LYS 83 CO 0.06 0.18 0.64 -1.58 -0.36 0.00 0.00 175.35 174.28 1k8d s HIS 84 N 0.45 -0.64 0.44 4.03 2.46 -1.26 -1.43 115.29 119.33 1k8d s HIS 84 Ca -0.09 1.31 0.20 0.00 0.47 0.00 0.00 55.06 56.95 1k8d s HIS 84 Cb -0.16 0.31 1.15 0.00 -0.13 0.00 0.00 32.58 33.76 1k8d s HIS 84 CO 0.04 -0.48 1.85 -0.44 -2.47 0.00 0.00 174.74 173.24 1k8d h ASP 85 N 3.93 0.34 -0.19 9.88 3.32 -1.94 0.62 116.42 132.37 1k8d h ASP 85 Ca -0.28 0.04 0.02 0.00 0.02 0.00 0.00 57.03 56.83 1k8d h ASP 85 Cb 1.15 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 40.67 1k8d h ASP 85 CO 0.27 0.13 0.13 0.77 -1.72 0.00 0.00 179.24 178.82 1k8d h SER 86 N 0.33 0.16 -3.08 6.45 4.64 -1.86 -3.41 113.55 116.78 1k8d h SER 86 Ca 0.47 -0.00 -0.64 0.00 -0.47 0.00 0.00 61.79 61.15 1k8d h SER 86 Cb 1.29 -0.04 -0.12 0.00 -0.31 0.00 0.00 62.40 63.22 1k8d h SER 86 CO -0.16 0.11 -0.54 -0.04 -0.87 0.00 0.00 176.83 175.33 1k8d s MET 87 N -5.21 3.64 0.28 4.77 -1.94 0.21 -4.89 119.30 116.16 1k8d s MET 87 Ca -0.06 -0.27 0.05 0.00 -1.71 0.00 0.00 55.69 53.70 1k8d s MET 87 Cb 0.17 -3.15 0.41 0.00 2.01 0.00 0.00 34.83 34.28 1k8d s MET 87 CO 0.70 0.53 1.69 0.00 -0.01 0.00 0.00 175.02 177.92 1k8d h ALA 88 N 5.83 1.07 -2.14 3.03 0.00 -1.81 -3.42 119.26 121.82 1k8d h ALA 88 Ca -0.46 -0.41 -0.44 0.00 0.00 0.00 0.00 54.91 53.60 1k8d h ALA 88 Cb 1.19 -0.10 -0.14 0.00 0.00 0.00 0.00 17.79 18.74 1k8d h ALA 88 CO 0.64 0.59 -0.68 -1.21 0.00 0.00 0.00 179.25 178.60 1k8d s GLU 89 N -4.20 1.43 0.40 0.00 2.02 -1.26 -5.10 118.70 111.99 1k8d s GLU 89 Ca -0.05 -1.71 -0.26 0.00 0.02 0.00 0.00 54.97 52.97 1k8d s GLU 89 Cb 0.13 -0.94 -0.08 0.00 0.10 0.00 0.00 34.13 33.34 1k8d s GLU 89 CO 0.78 0.01 1.24 -2.14 0.02 0.00 0.00 175.26 175.17 1k8d s PRO 90 N -3.76 4.00 -0.29 0.39 0.02 -1.26 -4.81 135.00 129.28 1k8d s PRO 90 Ca 0.28 2.00 -0.13 0.00 0.02 0.00 0.00 61.00 63.17 1k8d s PRO 90 Cb 0.04 -2.72 -0.04 0.00 0.02 0.00 0.00 34.50 31.80 1k8d s PRO 90 CO 0.10 -0.42 0.26 0.21 -0.33 0.00 0.00 177.00 176.82 1k8d s LYS 91 N -2.26 3.87 -0.26 5.54 2.47 0.78 -4.88 119.74 124.99 1k8d s LYS 91 Ca 0.57 -0.27 -0.03 0.00 -1.56 0.00 0.00 55.97 54.68 1k8d s LYS 91 Cb -0.35 -3.69 0.02 0.00 -1.46 0.00 0.00 37.83 32.36 1k8d s LYS 91 CO 0.44 -0.27 -0.03 0.99 0.16 0.00 0.00 175.35 176.64 1k8d s THR 92 N 1.87 3.10 -0.17 3.43 2.01 -1.26 0.34 115.64 124.95 1k8d s THR 92 Ca 0.10 -0.99 -0.03 0.00 0.31 0.00 0.00 61.69 61.07 1k8d s THR 92 Cb -0.16 -2.60 -0.02 0.00 0.01 0.00 0.00 72.50 69.73 1k8d s THR 92 CO 0.11 0.15 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.44 1k8d s VAL 93 N 1.35 3.59 0.37 3.82 1.01 -0.02 -4.94 120.40 125.59 1k8d s VAL 93 Ca 0.00 -0.45 -0.16 0.00 0.00 0.00 0.00 61.98 61.38 1k8d s VAL 93 Cb -0.17 -2.59 -0.09 0.00 0.00 0.00 0.00 36.38 33.54 1k8d s VAL 93 CO -0.03 0.47 0.80 -0.31 0.00 0.00 0.00 175.10 176.03 1k8d s TYR 94 N 0.76 3.38 0.05 5.22 1.51 -1.26 -0.64 117.35 126.36 1k8d s TYR 94 Ca -0.02 1.29 -0.31 0.00 -1.01 0.00 0.00 57.07 57.02 1k8d s TYR 94 Cb -0.15 -2.60 -0.06 0.00 -0.11 0.00 0.00 41.96 39.05 1k8d s TYR 94 CO 0.02 -0.01 1.21 -0.46 -1.11 0.00 0.00 175.55 175.20 1k8d s TRP 95 N -2.13 3.40 -0.26 2.71 -0.00 0.53 -4.80 118.94 118.39 1k8d s TRP 95 Ca 0.56 1.27 0.03 0.00 -0.00 0.00 0.00 56.10 57.96 1k8d s TRP 95 Cb -0.10 -3.44 0.06 0.00 -0.00 0.00 0.00 33.47 30.00 1k8d s TRP 95 CO 0.20 -1.35 -0.09 0.34 -0.00 0.00 0.00 176.95 176.05 1k8d s ASP 96 N 1.11 4.41 0.50 5.86 -1.08 -1.26 -4.71 116.67 121.51 1k8d s ASP 96 Ca 0.59 -1.45 0.35 0.00 -0.52 0.00 0.00 52.55 51.52 1k8d s ASP 96 Cb -0.29 -1.51 1.49 0.00 -1.46 0.00 0.00 42.92 41.14 1k8d s ASP 96 CO 0.29 -0.21 1.73 0.03 0.52 0.00 0.00 175.17 177.52 1k8d h ARG 97 N 7.78 0.08 0.01 4.34 3.08 -1.94 0.11 114.38 127.85 1k8d h ARG 97 Ca -0.17 -0.00 -0.37 0.00 0.07 0.00 0.00 59.98 59.50 1k8d h ARG 97 Cb 1.04 -0.02 -0.06 0.00 0.08 0.00 0.00 29.97 31.01 1k8d h ARG 97 CO 0.46 0.05 -2.32 -0.25 -1.07 0.00 0.00 179.97 176.84 1k8d n ASP 98 N -4.30 1.15 0.00 7.04 8.00 -1.26 -4.91 116.55 122.27 1k8d n ASP 98 Ca 0.31 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.81 1k8d n ASP 98 Cb 1.35 0.11 0.00 0.00 -0.02 0.00 0.00 41.12 42.55 1k8d n ASP 98 CO 0.00 0.00 0.00 1.15 -0.39 0.00 0.00 177.20 177.96