#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1im3 s ILE 1 N 0.00 4.68 0.11 1.12 1.09 -1.26 -5.09 121.20 121.85 1im3 s ILE 1 Ca 0.00 -0.06 0.07 0.00 -1.10 0.00 0.00 60.65 59.57 1im3 s ILE 1 Cb 0.00 -3.17 -0.04 0.00 -1.06 0.00 0.00 42.46 38.19 1im3 s ILE 1 CO 0.00 0.37 -0.09 -1.10 -0.10 0.00 0.00 174.94 174.01 1im3 s GLN 2 N 1.19 2.15 -0.02 2.79 -0.21 -1.26 -4.69 119.66 119.61 1im3 s GLN 2 Ca 0.05 -1.03 -0.01 0.00 0.02 0.00 0.00 55.36 54.39 1im3 s GLN 2 Cb -0.14 -2.31 0.01 0.00 1.00 0.00 0.00 33.01 31.57 1im3 s GLN 2 CO 0.04 0.50 0.04 1.03 -2.12 0.00 0.00 175.29 174.78 1im3 s ARG 3 N -2.26 0.02 0.29 2.91 0.52 0.06 -4.93 118.95 115.57 1im3 s ARG 3 Ca 0.22 0.09 -0.21 0.00 -0.52 0.00 0.00 55.73 55.31 1im3 s ARG 3 Cb -0.11 -0.04 -0.09 0.00 0.52 0.00 0.00 34.95 35.23 1im3 s ARG 3 CO 0.14 -0.04 0.81 -0.08 0.02 0.00 0.00 175.30 176.15 1im3 s THR 4 N 0.28 4.47 0.34 0.02 -1.32 -1.26 -1.78 115.64 116.38 1im3 s THR 4 Ca -0.02 1.40 -0.29 0.00 -1.21 0.00 0.00 61.69 61.58 1im3 s THR 4 Cb -0.03 -3.83 -0.10 0.00 -1.51 0.00 0.00 72.50 67.03 1im3 s THR 4 CO -0.01 0.06 1.33 -2.84 -2.21 0.00 0.00 174.62 170.95 1im3 s PRO 5 N -2.32 4.31 0.15 7.08 0.02 -1.26 -4.40 135.00 138.59 1im3 s PRO 5 Ca 0.49 2.27 -0.08 0.00 0.02 0.00 0.00 61.00 63.70 1im3 s PRO 5 Cb -0.15 -3.05 -0.06 0.00 0.02 0.00 0.00 34.50 31.26 1im3 s PRO 5 CO 0.20 -0.25 0.44 0.15 -0.33 0.00 0.00 177.00 177.22 1im3 s LYS 6 N -1.85 3.73 -0.03 5.54 1.02 0.33 -4.91 119.74 123.56 1im3 s LYS 6 Ca 0.50 0.12 0.02 0.00 0.02 0.00 0.00 55.97 56.62 1im3 s LYS 6 Cb -0.41 -2.83 0.01 0.00 -0.52 0.00 0.00 37.83 34.08 1im3 s LYS 6 CO 0.54 0.45 -0.06 0.42 -0.92 0.00 0.00 175.35 175.78 1im3 s ILE 7 N -1.63 0.61 -0.04 2.17 1.01 -1.26 -2.11 121.20 119.95 1im3 s ILE 7 Ca 0.41 -0.21 0.01 0.00 0.00 0.00 0.00 60.65 60.85 1im3 s ILE 7 Cb -0.12 -0.59 0.02 0.00 0.01 0.00 0.00 42.46 41.78 1im3 s ILE 7 CO 0.22 0.22 -0.04 -1.10 0.00 0.00 0.00 174.94 174.24 1im3 s GLN 8 N 0.57 0.72 -0.12 2.79 -0.21 -0.56 -4.98 119.66 117.87 1im3 s GLN 8 Ca -0.08 -0.09 0.01 0.00 0.02 0.00 0.00 55.36 55.23 1im3 s GLN 8 Cb -0.12 -0.75 -0.01 0.00 1.00 0.00 0.00 33.01 33.14 1im3 s GLN 8 CO 0.00 -0.07 -0.17 0.08 -2.12 0.00 0.00 175.29 173.01 1im3 s VAL 9 N 0.83 2.66 0.14 1.09 1.01 -1.26 -0.09 120.40 124.79 1im3 s VAL 9 Ca -0.11 -0.80 -0.25 0.00 0.00 0.00 0.00 61.98 60.83 1im3 s VAL 9 Cb -0.14 -2.09 0.08 0.00 0.00 0.00 0.00 36.38 34.23 1im3 s VAL 9 CO -0.00 0.54 1.03 -0.72 0.00 0.00 0.00 175.10 175.95 1im3 s TYR 10 N 0.34 -0.04 0.12 5.22 1.13 -0.39 -4.60 117.35 119.14 1im3 s TYR 10 Ca -0.14 -0.28 0.04 0.00 -1.41 0.00 0.00 57.07 55.28 1im3 s TYR 10 Cb -0.17 0.65 -0.04 0.00 -1.10 0.00 0.00 41.96 41.31 1im3 s TYR 10 CO 0.07 -0.79 0.11 -1.54 -2.51 0.00 0.00 175.55 170.89 1im3 s SER 11 N -3.13 5.53 0.12 -0.18 1.04 -1.26 0.33 113.70 116.15 1im3 s SER 11 Ca 0.16 -0.07 -0.18 0.00 0.48 0.00 0.00 55.95 56.34 1im3 s SER 11 Cb -0.01 -1.47 -0.04 0.00 0.10 0.00 0.00 66.02 64.60 1im3 s SER 11 CO 0.03 0.12 1.71 -0.09 0.98 0.00 0.00 173.24 175.98 1im3 h ARG 12 N 2.83 0.41 -6.20 4.02 2.43 -1.39 -3.44 114.38 113.04 1im3 h ARG 12 Ca -0.47 -0.05 -0.59 0.00 -0.81 0.00 0.00 59.98 58.06 1im3 h ARG 12 Cb 1.18 -0.08 -0.12 0.00 -0.42 0.00 0.00 29.97 30.54 1im3 h ARG 12 CO 0.64 0.37 -0.71 -1.01 -1.51 0.00 0.00 179.97 177.76 1im3 s HIS 13 N -5.79 2.47 0.16 2.20 3.76 -1.26 -5.04 115.29 111.79 1im3 s HIS 13 Ca -0.13 -0.29 -0.34 0.00 -0.15 0.00 0.00 55.06 54.15 1im3 s HIS 13 Cb 0.09 -1.10 -0.15 0.00 1.11 0.00 0.00 32.58 32.53 1im3 s HIS 13 CO 0.72 0.67 1.39 -2.30 -0.85 0.00 0.00 174.74 174.37 1im3 n PRO 14 N -0.75 1.66 -2.03 8.40 -0.02 -1.26 -4.86 135.00 136.14 1im3 n PRO 14 Ca -0.06 0.60 -0.42 0.00 -2.02 0.00 0.00 63.50 61.60 1im3 n PRO 14 Cb 0.60 -2.25 -0.03 0.00 -0.02 0.00 0.00 33.50 31.80 1im3 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1im3 s ALA 15 N 0.33 3.66 -0.23 3.55 0.00 -1.26 -5.01 121.76 122.80 1im3 s ALA 15 Ca 0.76 1.29 -0.03 0.00 0.00 0.00 0.00 51.96 53.98 1im3 s ALA 15 Cb -0.78 -3.57 0.10 0.00 0.00 0.00 0.00 23.12 18.88 1im3 s ALA 15 CO 0.46 -0.71 0.23 -1.21 0.00 0.00 0.00 175.76 174.53 1im3 s GLU 16 N 0.32 0.22 0.07 0.00 2.02 -1.26 -5.12 118.70 114.94 1im3 s GLU 16 Ca 0.63 0.10 -0.37 0.00 0.02 0.00 0.00 54.97 55.35 1im3 s GLU 16 Cb -0.41 -1.09 -0.18 0.00 0.10 0.00 0.00 34.13 32.55 1im3 s GLU 16 CO 0.37 -0.75 1.12 0.09 0.02 0.00 0.00 175.26 176.11 1im3 n ASN 17 N 5.31 0.57 0.00 -0.19 3.02 -1.26 -0.46 115.26 122.26 1im3 n ASN 17 Ca -0.05 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.64 1im3 n ASN 17 Cb 0.48 -1.04 0.00 0.00 -0.61 0.00 0.00 39.78 38.61 1im3 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1im3 n GLY 18 N 1.92 3.20 3.64 7.41 0.00 -0.69 -5.00 105.19 115.66 1im3 n GLY 18 Ca 0.19 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.83 1im3 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1im3 s LYS 19 N -0.51 4.06 0.36 1.61 -0.14 0.39 -4.99 119.74 120.51 1im3 s LYS 19 Ca 0.00 -0.10 -0.28 0.00 -1.36 0.00 0.00 55.97 54.23 1im3 s LYS 19 Cb 0.00 -3.59 -0.11 0.00 -1.68 0.00 0.00 37.83 32.45 1im3 s LYS 19 CO 0.00 -0.09 1.51 -1.54 -0.76 0.00 0.00 175.35 174.47 1im3 s SER 20 N 1.32 6.36 0.00 2.83 1.04 -1.26 -4.25 113.70 119.74 1im3 s SER 20 Ca 0.12 3.02 0.00 0.00 0.48 0.00 0.00 55.95 59.57 1im3 s SER 20 Cb -0.15 -2.66 0.00 0.00 0.10 0.00 0.00 66.02 63.31 1im3 s SER 20 CO 0.08 -0.88 0.00 -3.20 0.98 0.00 0.00 173.24 170.22 1im3 n ASN 21 N 0.86 0.00 -3.81 7.02 2.85 0.16 -4.99 115.26 117.36 1im3 n ASN 21 Ca 0.03 0.00 -0.16 0.00 -0.11 0.00 0.00 54.58 54.33 1im3 n ASN 21 Cb 0.39 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.25 1im3 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1im3 s PHE 22 N -0.91 0.23 -0.22 1.20 0.40 -1.26 -1.98 117.98 115.44 1im3 s PHE 22 Ca 0.00 0.04 -0.12 0.00 -0.60 0.00 0.00 56.93 56.25 1im3 s PHE 22 Cb 0.00 -0.36 -0.05 0.00 0.51 0.00 0.00 43.02 43.13 1im3 s PHE 22 CO 0.00 -0.12 0.23 -1.17 0.70 0.00 0.00 175.22 174.86 1im3 s LEU 23 N 1.01 4.15 0.05 -0.37 2.96 0.19 -0.88 118.68 125.81 1im3 s LEU 23 Ca -0.10 0.26 0.08 0.00 -0.22 0.00 0.00 54.13 54.15 1im3 s LEU 23 Cb -0.13 -2.23 -0.03 0.00 0.50 0.00 0.00 46.19 44.30 1im3 s LEU 23 CO -0.02 0.05 -0.20 0.20 -1.32 0.00 0.00 176.35 175.06 1im3 s ASN 24 N 0.90 3.69 -0.18 3.68 0.01 0.15 -1.83 114.94 121.36 1im3 s ASN 24 Ca 0.11 -0.48 -0.01 0.00 -0.71 0.00 0.00 52.86 51.77 1im3 s ASN 24 Cb -0.13 -0.53 0.05 0.00 0.41 0.00 0.00 41.25 41.04 1im3 s ASN 24 CO 0.04 0.24 -0.01 0.00 -1.51 0.00 0.00 177.10 175.86 1im3 s TYR 26 N 1.70 3.14 -0.11 0.00 5.04 0.87 -0.95 117.35 127.03 1im3 s TYR 26 Ca -0.01 -0.49 0.00 0.00 -2.44 0.00 0.00 57.07 54.13 1im3 s TYR 26 Cb -0.16 -2.29 -0.02 0.00 0.35 0.00 0.00 41.96 39.83 1im3 s TYR 26 CO -0.07 -0.40 -0.12 0.14 -1.34 0.00 0.00 175.55 173.75 1im3 s VAL 27 N 1.61 3.14 0.27 3.14 -7.23 -0.53 -1.50 120.40 119.31 1im3 s VAL 27 Ca 0.05 -0.65 -0.09 0.00 -1.81 0.00 0.00 61.98 59.49 1im3 s VAL 27 Cb -0.16 -2.30 -0.00 0.00 0.56 0.00 0.00 36.38 34.47 1im3 s VAL 27 CO 0.05 0.54 0.45 -0.94 -0.31 0.00 0.00 175.10 174.89 1im3 s SER 28 N 0.06 0.22 -1.72 4.85 1.04 -0.90 -0.48 113.70 116.77 1im3 s SER 28 Ca -0.05 -1.14 0.00 0.00 0.48 0.00 0.00 55.95 55.24 1im3 s SER 28 Cb -0.14 0.60 0.00 0.00 0.10 0.00 0.00 66.02 66.57 1im3 s SER 28 CO 0.04 -1.18 0.00 0.61 0.98 0.00 0.00 173.24 173.70 1im3 n GLY 29 N -0.43 1.34 3.85 7.32 0.00 -0.35 -0.52 105.19 116.42 1im3 n GLY 29 Ca -0.01 -0.22 -0.21 0.00 0.00 0.00 0.00 46.02 45.58 1im3 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1im3 s PHE 30 N -2.65 3.03 -0.29 1.61 -0.71 -1.15 -4.36 117.98 113.46 1im3 s PHE 30 Ca 0.00 -0.20 -0.18 0.00 -1.04 0.00 0.00 56.93 55.51 1im3 s PHE 30 Cb 0.00 -1.63 0.14 0.00 -1.21 0.00 0.00 43.02 40.32 1im3 s PHE 30 CO 0.00 0.33 1.01 -1.58 -1.34 0.00 0.00 175.22 173.64 1im3 s HIS 31 N -2.21 -0.52 1.30 3.49 2.46 -0.73 -0.54 115.29 118.54 1im3 s HIS 31 Ca 0.37 1.09 -0.21 0.00 0.47 0.00 0.00 55.06 56.78 1im3 s HIS 31 Cb -0.07 0.35 0.32 0.00 -0.13 0.00 0.00 32.58 33.05 1im3 s HIS 31 CO 0.26 -0.26 1.04 -2.14 -2.47 0.00 0.00 174.74 171.18 1im3 s PRO 32 N 1.06 -2.02 0.41 2.88 0.02 -1.26 -0.76 135.00 135.33 1im3 s PRO 32 Ca -0.06 -0.04 0.22 0.00 0.02 0.00 0.00 61.00 61.15 1im3 s PRO 32 Cb -0.04 -1.50 0.46 0.00 0.02 0.00 0.00 34.50 33.45 1im3 s PRO 32 CO -0.13 -4.24 1.64 0.66 -0.33 0.00 0.00 177.00 174.60 1im3 h SER 33 N -2.96 0.00 -2.50 2.53 4.64 -1.99 -3.45 113.55 109.81 1im3 h SER 33 Ca -0.43 0.00 -0.55 0.00 -0.47 0.00 0.00 61.79 60.34 1im3 h SER 33 Cb 1.31 0.00 0.06 0.00 -0.31 0.00 0.00 62.40 63.46 1im3 h SER 33 CO 0.30 0.18 0.92 0.47 -0.87 0.00 0.00 176.83 177.82 1im3 n ASP 34 N -3.18 3.60 -3.53 4.97 8.00 -1.26 -4.95 116.55 120.21 1im3 n ASP 34 Ca 0.02 1.07 -0.15 0.00 0.71 0.00 0.00 54.79 56.44 1im3 n ASP 34 Cb 0.55 -1.51 -0.05 0.00 -0.02 0.00 0.00 41.12 40.08 1im3 n ASP 34 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 1im3 s ILE 35 N 1.03 0.00 -0.13 0.53 2.07 -1.26 -4.71 121.20 118.72 1im3 s ILE 35 Ca 0.76 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 60.03 1im3 s ILE 35 Cb -0.58 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 41.02 1im3 s ILE 35 CO 0.35 0.00 -0.21 -1.61 -1.91 0.00 0.00 174.94 171.56 1im3 s GLU 36 N -1.42 3.06 -0.07 3.50 2.02 -0.40 -4.99 118.70 120.40 1im3 s GLU 36 Ca -0.07 -0.84 -0.01 0.00 0.02 0.00 0.00 54.97 54.07 1im3 s GLU 36 Cb -0.00 -2.44 0.03 0.00 0.10 0.00 0.00 34.13 31.81 1im3 s GLU 36 CO 0.05 0.04 -0.02 0.08 0.02 0.00 0.00 175.26 175.43 1im3 s VAL 37 N 0.70 0.52 -0.01 2.63 1.01 -1.26 -0.75 120.40 123.25 1im3 s VAL 37 Ca -0.09 0.00 0.06 0.00 0.00 0.00 0.00 61.98 61.95 1im3 s VAL 37 Cb -0.16 -0.62 -0.02 0.00 0.00 0.00 0.00 36.38 35.58 1im3 s VAL 37 CO 0.01 0.27 -0.20 -1.81 0.00 0.00 0.00 175.10 173.37 1im3 s ASP 38 N 1.70 2.37 -0.14 3.32 1.01 -0.22 -4.98 116.67 119.72 1im3 s ASP 38 Ca 0.01 -0.39 -0.12 0.00 0.71 0.00 0.00 52.55 52.77 1im3 s ASP 38 Cb -0.13 -0.25 -0.05 0.00 1.01 0.00 0.00 42.92 43.50 1im3 s ASP 38 CO -0.05 0.23 0.24 -0.76 0.21 0.00 0.00 175.17 175.05 1im3 s LEU 39 N -0.59 4.29 0.00 1.23 1.43 -1.26 -0.70 118.68 123.08 1im3 s LEU 39 Ca 0.08 0.49 0.05 0.00 -1.03 0.00 0.00 54.13 53.71 1im3 s LEU 39 Cb -0.08 -2.28 -0.03 0.00 0.03 0.00 0.00 46.19 43.83 1im3 s LEU 39 CO -0.00 0.20 -0.14 -0.76 0.23 0.00 0.00 176.35 175.88 1im3 s LEU 40 N -0.00 2.81 -0.24 1.79 1.43 0.11 -0.43 118.68 124.14 1im3 s LEU 40 Ca 0.15 -0.27 0.02 0.00 -1.03 0.00 0.00 54.13 52.99 1im3 s LEU 40 Cb -0.13 -1.62 0.06 0.00 0.03 0.00 0.00 46.19 44.53 1im3 s LEU 40 CO 0.04 0.29 -0.09 -0.75 0.23 0.00 0.00 176.35 176.07 1im3 s LYS 41 N -1.21 1.95 -1.47 1.70 2.20 0.85 -1.72 119.74 122.04 1im3 s LYS 41 Ca 0.14 -1.09 -0.11 0.00 -0.36 0.00 0.00 55.97 54.55 1im3 s LYS 41 Cb -0.11 -2.66 0.06 0.00 -1.51 0.00 0.00 37.83 33.61 1im3 s LYS 41 CO 0.04 -0.55 0.99 0.09 -0.36 0.00 0.00 175.35 175.57 1im3 n ASN 42 N 4.59 -4.64 0.00 1.43 3.02 0.13 -1.20 115.26 118.59 1im3 n ASN 42 Ca -0.13 -0.74 0.00 0.00 -0.03 0.00 0.00 54.58 53.68 1im3 n ASN 42 Cb 0.44 -4.13 0.00 0.00 -0.61 0.00 0.00 39.78 35.48 1im3 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1im3 n GLY 43 N -1.73 2.77 3.88 7.41 0.00 -1.26 -5.01 105.19 111.24 1im3 n GLY 43 Ca -0.01 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 1im3 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1im3 s GLU 44 N -0.08 3.59 0.17 1.61 0.41 -0.34 -5.00 118.70 119.06 1im3 s GLU 44 Ca 0.00 -0.02 -0.31 0.00 -0.41 0.00 0.00 54.97 54.23 1im3 s GLU 44 Cb 0.00 -3.13 -0.09 0.00 -1.78 0.00 0.00 34.13 29.13 1im3 s GLU 44 CO 0.00 0.69 1.47 0.50 -0.49 0.00 0.00 175.26 177.42 1im3 s ARG 45 N -1.48 4.27 0.02 1.61 3.52 -1.26 -0.10 118.95 125.52 1im3 s ARG 45 Ca 0.24 2.23 -0.24 0.00 -0.13 0.00 0.00 55.73 57.83 1im3 s ARG 45 Cb -0.13 -3.18 -0.05 0.00 -1.56 0.00 0.00 34.95 30.02 1im3 s ARG 45 CO 0.13 -0.49 0.72 0.42 -0.81 0.00 0.00 175.30 175.27 1im3 s ILE 46 N 0.84 4.82 0.01 4.11 1.01 0.42 -4.87 121.20 127.53 1im3 s ILE 46 Ca 0.65 1.51 -0.17 0.00 0.00 0.00 0.00 60.65 62.64 1im3 s ILE 46 Cb -0.41 -4.06 -0.35 0.00 0.01 0.00 0.00 42.46 37.66 1im3 s ILE 46 CO 0.34 0.36 0.96 -0.33 0.00 0.00 0.00 174.94 176.27 1im3 h GLU 47 N 5.81 0.48 -3.45 2.79 5.08 -1.94 -3.40 114.58 119.94 1im3 h GLU 47 Ca -0.44 -0.81 -0.75 0.00 -1.00 0.00 0.00 59.36 56.36 1im3 h GLU 47 Cb 1.20 0.30 -0.13 0.00 0.50 0.00 0.00 28.75 30.62 1im3 h GLU 47 CO 0.71 1.39 2.23 1.17 -1.00 0.00 0.00 179.01 183.51 1im3 n LYS 48 N -3.83 3.63 -4.15 2.33 4.81 -1.26 -4.95 118.16 114.75 1im3 n LYS 48 Ca -0.16 -3.39 -0.35 0.00 -0.87 0.00 0.00 58.31 53.54 1im3 n LYS 48 Cb 1.03 -2.93 -0.13 0.00 0.02 0.00 0.00 35.03 33.02 1im3 n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1im3 s VAL 49 N 0.58 3.87 0.33 3.15 1.01 -1.26 -4.69 120.40 123.38 1im3 s VAL 49 Ca 0.42 -0.35 0.08 0.00 0.00 0.00 0.00 61.98 62.13 1im3 s VAL 49 Cb 0.11 -2.74 -0.03 0.00 0.00 0.00 0.00 36.38 33.73 1im3 s VAL 49 CO -0.02 0.44 0.25 -1.61 0.00 0.00 0.00 175.10 174.16 1im3 s GLU 50 N 0.89 2.67 0.04 2.72 2.02 -0.33 -4.91 118.70 121.79 1im3 s GLU 50 Ca 0.00 -1.32 -0.10 0.00 0.02 0.00 0.00 54.97 53.57 1im3 s GLU 50 Cb -0.14 -2.42 0.01 0.00 0.10 0.00 0.00 34.13 31.67 1im3 s GLU 50 CO 0.02 0.13 0.22 -3.38 0.02 0.00 0.00 175.26 172.27 1im3 s HIS 51 N -2.31 0.02 0.98 1.61 -3.43 -1.26 -0.22 115.29 110.69 1im3 s HIS 51 Ca 0.39 -0.22 -0.12 0.00 -0.80 0.00 0.00 55.06 54.31 1im3 s HIS 51 Cb -0.05 -0.00 0.18 0.00 -1.43 0.00 0.00 32.58 31.27 1im3 s HIS 51 CO 0.25 -0.44 1.10 -1.54 -2.00 0.00 0.00 174.74 172.12 1im3 s SER 52 N -2.06 2.78 0.15 7.38 1.04 -0.36 -4.97 113.70 117.67 1im3 s SER 52 Ca -0.05 1.11 -0.30 0.00 0.48 0.00 0.00 55.95 57.19 1im3 s SER 52 Cb -0.01 -1.76 -0.07 0.00 0.10 0.00 0.00 66.02 64.28 1im3 s SER 52 CO -0.04 -3.02 1.03 -1.81 0.98 0.00 0.00 173.24 170.38 1im3 s ASP 53 N -3.60 7.39 0.07 7.02 1.01 -1.26 -4.74 116.67 122.55 1im3 s ASP 53 Ca 0.65 1.96 -0.35 0.00 0.71 0.00 0.00 52.55 55.52 1im3 s ASP 53 Cb -0.18 -2.60 -0.14 0.00 1.01 0.00 0.00 42.92 41.01 1im3 s ASP 53 CO 0.57 -0.13 1.60 -0.11 0.21 0.00 0.00 175.17 177.30 1im3 n LEU 54 N 2.48 2.83 -4.16 1.23 7.94 -1.26 -4.93 117.00 121.12 1im3 n LEU 54 Ca 0.02 1.07 -0.16 0.00 -1.11 0.00 0.00 56.01 55.83 1im3 n LEU 54 Cb 0.47 -1.35 -0.06 0.00 0.53 0.00 0.00 43.42 43.01 1im3 n LEU 54 CO 0.52 -0.40 0.01 -0.55 -1.11 0.00 0.00 177.39 175.86 1im3 s SER 55 N 1.59 1.04 0.12 1.96 0.15 -1.24 -5.06 113.70 112.26 1im3 s SER 55 Ca 0.84 -1.54 -0.13 0.00 0.70 0.00 0.00 55.95 55.81 1im3 s SER 55 Cb -0.76 0.59 0.02 0.00 -1.71 0.00 0.00 66.02 64.16 1im3 s SER 55 CO 0.44 -1.16 0.33 0.72 1.20 0.00 0.00 173.24 174.78 1im3 s PHE 56 N -3.36 -0.03 0.80 3.44 -0.12 -1.26 -2.12 117.98 115.32 1im3 s PHE 56 Ca 0.35 -0.33 -0.05 0.00 -0.05 0.00 0.00 56.93 56.84 1im3 s PHE 56 Cb 0.01 0.14 0.17 0.00 -0.63 0.00 0.00 43.02 42.71 1im3 s PHE 56 CO 0.21 -0.67 1.09 0.43 -0.05 0.00 0.00 175.22 176.23 1im3 n SER 57 N -0.18 0.95 -0.26 1.98 7.64 0.03 -4.91 113.62 118.86 1im3 n SER 57 Ca -0.14 -1.92 0.07 0.00 1.01 0.00 0.00 58.87 57.88 1im3 n SER 57 Cb 0.63 -0.75 0.21 0.00 -1.01 0.00 0.00 64.21 63.28 1im3 n SER 57 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 1im3 h LYS 58 N 0.00 0.33 -0.09 1.43 1.63 -2.03 0.00 116.57 117.85 1im3 h LYS 58 Ca -0.36 -0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.42 1im3 h LYS 58 Cb 1.19 -0.07 0.00 0.00 -0.60 0.00 0.00 32.23 32.75 1im3 h LYS 58 CO 0.33 0.22 0.00 -0.40 -3.45 0.00 0.00 179.45 176.15 1im3 n ASP 59 N -5.09 0.09 0.00 4.20 5.75 -1.26 -4.86 116.55 115.38 1im3 n ASP 59 Ca 0.16 -1.91 0.00 0.00 -0.01 0.00 0.00 54.79 53.02 1im3 n ASP 59 Cb 0.48 -0.05 0.00 0.00 -1.03 0.00 0.00 41.12 40.53 1im3 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1im3 n TRP 60 N -0.45 0.00 -2.62 2.11 7.02 -0.01 -5.02 117.44 118.47 1im3 n TRP 60 Ca 0.00 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.13 1im3 n TRP 60 Cb 0.02 -0.39 -0.05 0.00 -2.42 0.00 0.00 31.31 28.48 1im3 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1im3 s SER 61 N -2.76 6.75 0.49 -0.99 1.04 -1.26 -4.68 113.70 112.29 1im3 s SER 61 Ca 0.00 1.93 -0.07 0.00 0.48 0.00 0.00 55.95 58.29 1im3 s SER 61 Cb 0.00 -2.57 -0.04 0.00 0.10 0.00 0.00 66.02 63.51 1im3 s SER 61 CO 0.00 -0.49 0.83 -0.36 0.98 0.00 0.00 173.24 174.19 1im3 s PHE 62 N -1.82 3.56 -0.08 5.02 0.08 0.30 -0.79 117.98 124.25 1im3 s PHE 62 Ca 0.60 0.94 -0.12 0.00 0.12 0.00 0.00 56.93 58.47 1im3 s PHE 62 Cb -0.18 -2.40 0.03 0.00 -0.57 0.00 0.00 43.02 39.89 1im3 s PHE 62 CO 0.23 -0.32 0.31 1.52 -0.10 0.00 0.00 175.22 176.86 1im3 s TYR 63 N -2.75 -0.28 0.00 0.36 -0.85 -0.90 -1.21 117.35 111.71 1im3 s TYR 63 Ca 0.49 0.62 -0.08 0.00 -0.52 0.00 0.00 57.07 57.59 1im3 s TYR 63 Cb -0.10 0.11 0.00 0.00 0.38 0.00 0.00 41.96 42.35 1im3 s TYR 63 CO 0.44 -0.26 0.15 -0.51 -1.52 0.00 0.00 175.55 173.85 1im3 s LEU 64 N -0.42 1.52 -0.18 -3.49 1.43 0.37 -3.67 118.68 114.23 1im3 s LEU 64 Ca -0.05 -0.19 -0.00 0.00 -1.03 0.00 0.00 54.13 52.85 1im3 s LEU 64 Cb -0.04 0.70 0.01 0.00 0.03 0.00 0.00 46.19 46.89 1im3 s LEU 64 CO 0.02 -0.37 -0.15 -0.22 0.23 0.00 0.00 176.35 175.86 1im3 s LEU 65 N -1.37 2.41 -0.10 1.79 2.96 -1.26 -1.45 118.68 121.67 1im3 s LEU 65 Ca -0.15 -0.54 -0.03 0.00 -0.22 0.00 0.00 54.13 53.20 1im3 s LEU 65 Cb -0.07 -1.57 -0.03 0.00 0.50 0.00 0.00 46.19 45.02 1im3 s LEU 65 CO 0.02 0.02 0.01 -0.31 -1.32 0.00 0.00 176.35 174.77 1im3 s TYR 66 N 1.19 3.18 0.13 5.38 1.51 -0.13 -1.23 117.35 127.39 1im3 s TYR 66 Ca 0.02 0.16 -0.16 0.00 -1.01 0.00 0.00 57.07 56.09 1im3 s TYR 66 Cb -0.14 -1.83 0.03 0.00 -0.11 0.00 0.00 41.96 39.91 1im3 s TYR 66 CO -0.07 0.42 0.40 1.52 -1.11 0.00 0.00 175.55 176.71 1im3 s TYR 67 N -0.70 -0.16 -0.02 2.71 1.13 0.69 -0.32 117.35 120.67 1im3 s TYR 67 Ca 0.11 -0.16 -0.29 0.00 -1.41 0.00 0.00 57.07 55.32 1im3 s TYR 67 Cb -0.12 0.25 0.07 0.00 -1.10 0.00 0.00 41.96 41.06 1im3 s TYR 67 CO 0.02 -0.71 0.65 -0.08 -2.51 0.00 0.00 175.55 172.91 1im3 s THR 68 N -3.82 0.00 0.35 -3.49 -1.32 -0.76 -1.18 115.64 105.43 1im3 s THR 68 Ca 0.04 -0.04 -0.27 0.00 -1.21 0.00 0.00 61.69 60.22 1im3 s THR 68 Cb 0.02 -0.98 -0.09 0.00 -1.51 0.00 0.00 72.50 69.94 1im3 s THR 68 CO -0.11 -0.02 1.13 -1.61 -2.21 0.00 0.00 174.62 171.80 1im3 s GLU 69 N -1.50 4.30 0.13 7.08 2.02 -1.26 -0.63 118.70 128.84 1im3 s GLU 69 Ca -0.10 1.78 -0.23 0.00 0.02 0.00 0.00 54.97 56.44 1im3 s GLU 69 Cb -0.00 -2.85 0.07 0.00 0.10 0.00 0.00 34.13 31.44 1im3 s GLU 69 CO 0.07 -0.08 0.59 -0.59 0.02 0.00 0.00 175.26 175.27 1im3 s PHE 70 N -1.36 -0.52 -0.31 1.61 -0.71 -0.84 -4.82 117.98 111.03 1im3 s PHE 70 Ca 0.52 0.39 0.03 0.00 -1.04 0.00 0.00 56.93 56.84 1im3 s PHE 70 Cb -0.30 0.51 0.09 0.00 -1.21 0.00 0.00 43.02 42.11 1im3 s PHE 70 CO 0.38 -0.80 0.01 0.99 -1.34 0.00 0.00 175.22 174.46 1im3 s THR 71 N -3.40 2.05 0.33 -4.49 2.01 -1.26 0.38 115.64 111.26 1im3 s THR 71 Ca -0.01 -2.01 -0.28 0.00 0.31 0.00 0.00 61.69 59.70 1im3 s THR 71 Cb -0.01 -2.43 -0.12 0.00 0.01 0.00 0.00 72.50 69.95 1im3 s THR 71 CO -0.10 -0.45 1.30 -2.65 -0.69 0.00 0.00 174.62 172.04 1im3 n PRO 72 N 4.38 2.10 -4.31 4.92 -0.02 -1.26 -4.75 135.00 136.06 1im3 n PRO 72 Ca -0.02 0.74 -0.17 0.00 -2.02 0.00 0.00 63.50 62.04 1im3 n PRO 72 Cb 0.42 -2.32 -0.10 0.00 -0.02 0.00 0.00 33.50 31.48 1im3 n PRO 72 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 1im3 s THR 73 N -0.96 1.36 0.34 3.45 -4.23 -1.26 -1.70 115.64 112.64 1im3 s THR 73 Ca 0.57 -2.11 0.03 0.00 -1.18 0.00 0.00 61.69 59.00 1im3 s THR 73 Cb -0.58 -2.04 0.22 0.00 1.34 0.00 0.00 72.50 71.45 1im3 s THR 73 CO 0.61 -0.60 1.95 -0.08 -0.54 0.00 0.00 174.62 175.96 1im3 h GLU 74 N 2.62 0.74 0.06 3.99 4.81 -1.97 -3.31 114.58 121.52 1im3 h GLU 74 Ca -0.38 -0.08 -0.36 0.00 -0.13 0.00 0.00 59.36 58.41 1im3 h GLU 74 Cb 1.21 -0.15 -0.04 0.00 0.63 0.00 0.00 28.75 30.40 1im3 h GLU 74 CO 0.63 0.57 -2.07 0.36 -0.73 0.00 0.00 179.01 177.78 1im3 n LYS 75 N -4.38 0.69 -1.66 1.92 2.85 -1.26 -4.97 118.16 111.35 1im3 n LYS 75 Ca 0.05 0.28 -0.45 0.00 -1.05 0.00 0.00 58.31 57.13 1im3 n LYS 75 Cb 0.12 -1.64 -0.03 0.00 -0.65 0.00 0.00 35.03 32.83 1im3 n LYS 75 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1im3 n ASP 76 N -3.64 2.59 -4.49 -5.58 8.00 -1.25 -5.00 116.55 107.19 1im3 n ASP 76 Ca -0.38 1.14 -0.33 0.00 0.71 0.00 0.00 54.79 55.93 1im3 n ASP 76 Cb 0.96 -1.40 -0.13 0.00 -0.02 0.00 0.00 41.12 40.54 1im3 n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1im3 s GLU 77 N -0.33 2.50 0.17 -1.24 2.02 -1.26 -4.65 118.70 115.90 1im3 s GLU 77 Ca 0.69 -0.70 0.09 0.00 0.02 0.00 0.00 54.97 55.07 1im3 s GLU 77 Cb -0.68 -2.39 -0.04 0.00 0.10 0.00 0.00 34.13 31.12 1im3 s GLU 77 CO 0.49 0.62 -0.19 0.71 0.02 0.00 0.00 175.26 176.92 1im3 s TYR 78 N -0.77 1.87 0.26 1.61 1.51 -1.26 0.17 117.35 120.74 1im3 s TYR 78 Ca 0.12 -0.45 -0.20 0.00 -1.01 0.00 0.00 57.07 55.52 1im3 s TYR 78 Cb -0.11 -0.93 0.02 0.00 -0.11 0.00 0.00 41.96 40.83 1im3 s TYR 78 CO 0.01 0.35 0.68 0.00 -1.11 0.00 0.00 175.55 175.48 1im3 s ALA 79 N -1.99 -1.17 -0.08 3.71 0.00 -0.70 0.03 121.76 121.55 1im3 s ALA 79 Ca 0.16 -0.27 0.05 0.00 0.00 0.00 0.00 51.96 51.90 1im3 s ALA 79 Cb -0.06 0.87 -0.00 0.00 0.00 0.00 0.00 23.12 23.93 1im3 s ALA 79 CO 0.07 -0.99 -0.24 0.00 0.00 0.00 0.00 175.76 174.60 1im3 s ARG 81 N 0.13 3.25 -0.07 0.00 3.52 0.12 -1.17 118.95 124.74 1im3 s ARG 81 Ca -0.13 -0.69 0.05 0.00 -0.13 0.00 0.00 55.73 54.83 1im3 s ARG 81 Cb -0.16 -2.88 -0.01 0.00 -1.56 0.00 0.00 34.95 30.33 1im3 s ARG 81 CO 0.07 -0.21 -0.23 0.08 -0.81 0.00 0.00 175.30 174.20 1im3 s VAL 82 N 1.42 2.25 -0.02 7.11 1.01 0.63 -1.06 120.40 131.75 1im3 s VAL 82 Ca 0.05 -0.99 0.05 0.00 0.00 0.00 0.00 61.98 61.09 1im3 s VAL 82 Cb -0.14 -1.84 -0.01 0.00 0.00 0.00 0.00 36.38 34.39 1im3 s VAL 82 CO -0.06 0.57 -0.15 0.21 0.00 0.00 0.00 175.10 175.66 1im3 s ASN 83 N -0.12 1.81 0.07 3.32 2.47 0.07 -0.45 114.94 122.12 1im3 s ASN 83 Ca -0.04 -0.28 -0.21 0.00 0.42 0.00 0.00 52.86 52.74 1im3 s ASN 83 Cb -0.14 -0.26 0.05 0.00 -1.45 0.00 0.00 41.25 39.45 1im3 s ASN 83 CO 0.04 0.18 0.51 -2.28 -3.72 0.00 0.00 177.10 171.83 1im3 s HIS 84 N -0.28 -0.40 0.60 0.43 5.65 -1.26 -1.28 115.29 118.75 1im3 s HIS 84 Ca 0.04 0.36 0.30 0.00 0.25 0.00 0.00 55.06 56.01 1im3 s HIS 84 Cb -0.07 0.35 1.77 0.00 -1.18 0.00 0.00 32.58 33.45 1im3 s HIS 84 CO -0.00 -0.67 2.16 -0.39 -0.65 0.00 0.00 174.74 175.18 1im3 h VAL 85 N 2.64 0.42 0.00 0.89 -1.51 -1.95 0.16 116.25 116.90 1im3 h VAL 85 Ca -0.32 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.15 1im3 h VAL 85 Cb 1.23 0.88 0.00 0.00 -2.13 0.00 0.00 31.29 31.27 1im3 h VAL 85 CO 0.42 0.00 0.00 0.35 -1.23 0.00 0.00 177.57 177.11 1im3 n THR 86 N -3.70 0.02 -4.42 7.19 -2.24 -1.26 -4.75 114.28 105.12 1im3 n THR 86 Ca -0.00 0.01 -0.34 0.00 -2.27 0.00 0.00 64.05 61.45 1im3 n THR 86 Cb 0.24 -0.56 -0.13 0.00 -2.10 0.00 0.00 70.33 67.78 1im3 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1im3 s LEU 87 N -2.10 3.05 0.55 3.22 1.43 0.57 -4.96 118.68 120.44 1im3 s LEU 87 Ca 0.40 -0.23 0.31 0.00 -1.03 0.00 0.00 54.13 53.58 1im3 s LEU 87 Cb 0.19 -1.73 1.57 0.00 0.03 0.00 0.00 46.19 46.26 1im3 s LEU 87 CO 0.34 0.13 2.10 0.77 0.23 0.00 0.00 176.35 179.93 1im3 h SER 88 N 6.95 0.00 -4.86 2.29 4.64 -1.85 -3.45 113.55 117.28 1im3 h SER 88 Ca -0.31 0.00 0.02 0.00 -0.47 0.00 0.00 61.79 61.03 1im3 h SER 88 Cb 1.19 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.14 1im3 h SER 88 CO 0.60 0.08 0.31 0.00 -0.87 0.00 0.00 176.83 176.96 1im3 s GLN 89 N -4.09 1.10 0.19 4.77 -2.07 -1.26 -5.14 119.66 113.16 1im3 s GLN 89 Ca -0.02 -0.35 -0.32 0.00 -1.82 0.00 0.00 55.36 52.84 1im3 s GLN 89 Cb 0.12 0.51 -0.15 0.00 -1.09 0.00 0.00 33.01 32.40 1im3 s GLN 89 CO 0.55 -0.47 1.20 -2.30 -1.32 0.00 0.00 175.29 172.95 1im3 n PRO 90 N -0.22 1.33 -4.02 9.60 -0.02 -1.26 -4.92 135.00 135.49 1im3 n PRO 90 Ca -0.14 0.47 -0.36 0.00 -2.02 0.00 0.00 63.50 61.46 1im3 n PRO 90 Cb 0.63 -2.00 -0.08 0.00 -0.02 0.00 0.00 33.50 32.04 1im3 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1im3 s LYS 91 N -0.44 3.57 -0.12 -0.52 2.20 0.41 -4.92 119.74 119.91 1im3 s LYS 91 Ca 0.72 -0.27 0.03 0.00 -0.36 0.00 0.00 55.97 56.09 1im3 s LYS 91 Cb -0.81 -3.13 0.01 0.00 -1.51 0.00 0.00 37.83 32.39 1im3 s LYS 91 CO 0.52 0.57 -0.22 0.42 -0.36 0.00 0.00 175.35 176.27 1im3 s ILE 92 N -0.45 2.02 -0.13 5.43 1.01 -1.26 -0.27 121.20 127.55 1im3 s ILE 92 Ca 0.10 -0.97 0.02 0.00 0.00 0.00 0.00 60.65 59.81 1im3 s ILE 92 Cb -0.12 -1.77 0.01 0.00 0.01 0.00 0.00 42.46 40.59 1im3 s ILE 92 CO 0.02 0.55 -0.21 -0.69 0.00 0.00 0.00 174.94 174.60 1im3 s VAL 93 N 0.64 2.18 0.25 2.92 1.01 -0.32 -4.96 120.40 122.12 1im3 s VAL 93 Ca -0.12 -0.95 -0.17 0.00 0.00 0.00 0.00 61.98 60.75 1im3 s VAL 93 Cb -0.16 -1.87 -0.08 0.00 0.00 0.00 0.00 36.38 34.26 1im3 s VAL 93 CO 0.02 0.55 0.69 -0.54 0.00 0.00 0.00 175.10 175.82 1im3 s LYS 94 N 0.69 4.09 0.11 2.72 1.02 -1.26 -0.18 119.74 126.92 1im3 s LYS 94 Ca -0.10 0.70 -0.30 0.00 0.02 0.00 0.00 55.97 56.30 1im3 s LYS 94 Cb -0.16 -2.71 -0.06 0.00 -0.52 0.00 0.00 37.83 34.38 1im3 s LYS 94 CO 0.01 0.31 1.08 -0.46 -0.92 0.00 0.00 175.35 175.38 1im3 s TRP 95 N -1.70 3.60 -0.16 3.18 -0.00 0.10 -4.88 118.94 119.08 1im3 s TRP 95 Ca 0.47 1.57 -0.02 0.00 -0.00 0.00 0.00 56.10 58.11 1im3 s TRP 95 Cb -0.14 -3.25 0.05 0.00 -0.00 0.00 0.00 33.47 30.13 1im3 s TRP 95 CO 0.19 -0.55 0.01 0.34 -0.00 0.00 0.00 176.95 176.95 1im3 s ASP 96 N 0.41 2.59 0.61 5.86 2.15 -1.26 -4.74 116.67 122.28 1im3 s ASP 96 Ca 0.52 -0.62 0.27 0.00 0.43 0.00 0.00 52.55 53.14 1im3 s ASP 96 Cb -0.27 -0.61 1.06 0.00 -0.30 0.00 0.00 42.92 42.80 1im3 s ASP 96 CO 0.31 -0.26 1.46 0.03 -0.17 0.00 0.00 175.17 176.54 1im3 h ARG 97 N 8.24 0.00 -0.38 4.34 3.08 -1.95 0.27 114.38 127.99 1im3 h ARG 97 Ca -0.18 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.87 1im3 h ARG 97 Cb 1.12 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.17 1im3 h ARG 97 CO 0.33 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 178.98 1im3 n ASP 98 N -3.33 2.01 0.00 7.04 10.43 -1.26 -4.92 116.55 126.51 1im3 n ASP 98 Ca 0.18 -2.01 0.00 0.00 2.57 0.00 0.00 54.79 55.54 1im3 n ASP 98 Cb 1.27 -0.25 0.00 0.00 1.84 0.00 0.00 41.12 43.98 1im3 n ASP 98 CO 0.00 0.00 0.00 0.23 -1.07 0.00 0.00 177.20 176.36