#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 4.62 0.12 1.12 1.09 -1.26 -5.09 121.20 121.80 1im3 s ILE 1 Ca 0.00 -0.07 0.06 0.00 -1.10 0.00 0.00 60.65 59.54 1im3 s ILE 1 Cb 0.00 -3.15 -0.04 0.00 -1.06 0.00 0.00 42.46 38.21 1im3 s ILE 1 CO 0.00 0.36 -0.03 -1.10 -0.10 0.00 0.00 174.94 174.06 1im3 s GLN 2 N 1.30 2.37 -0.02 2.79 -0.21 -1.26 -4.71 119.66 119.92 1im3 s GLN 2 Ca 0.05 -0.97 -0.01 0.00 0.02 0.00 0.00 55.36 54.44 1im3 s GLN 2 Cb -0.15 -2.41 0.01 0.00 1.00 0.00 0.00 33.01 31.47 1im3 s GLN 2 CO 0.04 0.51 0.05 1.03 -2.12 0.00 0.00 175.29 174.80 1im3 s ARG 3 N -2.45 0.04 0.30 2.91 0.52 -0.04 -4.93 118.95 115.29 1im3 s ARG 3 Ca 0.25 0.12 -0.20 0.00 -0.52 0.00 0.00 55.73 55.38 1im3 s ARG 3 Cb -0.11 -0.05 -0.09 0.00 0.52 0.00 0.00 34.95 35.22 1im3 s ARG 3 CO 0.17 -0.06 0.80 -0.08 0.02 0.00 0.00 175.30 176.15 1im3 s THR 4 N 0.36 4.51 0.36 0.02 -1.32 -1.26 -1.77 115.64 116.54 1im3 s THR 4 Ca -0.03 1.33 -0.27 0.00 -1.21 0.00 0.00 61.69 61.50 1im3 s THR 4 Cb -0.04 -3.79 -0.10 0.00 -1.51 0.00 0.00 72.50 67.07 1im3 s THR 4 CO -0.01 0.02 1.30 -2.84 -2.21 0.00 0.00 174.62 170.88 1im3 s PRO 5 N -2.42 4.19 0.15 7.08 0.02 -1.26 -4.37 135.00 138.39 1im3 s PRO 5 Ca 0.50 2.18 -0.07 0.00 0.02 0.00 0.00 61.00 63.63 1im3 s PRO 5 Cb -0.14 -2.93 -0.06 0.00 0.02 0.00 0.00 34.50 31.39 1im3 s PRO 5 CO 0.19 -0.32 0.42 0.15 -0.33 0.00 0.00 177.00 177.12 1im3 s LYS 6 N -2.00 3.69 -0.03 5.54 1.02 0.40 -4.91 119.74 123.46 1im3 s LYS 6 Ca 0.52 0.06 0.01 0.00 0.02 0.00 0.00 55.97 56.58 1im3 s LYS 6 Cb -0.39 -2.83 0.02 0.00 -0.52 0.00 0.00 37.83 34.11 1im3 s LYS 6 CO 0.51 0.45 -0.04 0.42 -0.92 0.00 0.00 175.35 175.77 1im3 s ILE 7 N -1.65 0.44 -0.05 2.17 1.01 -1.26 -2.09 121.20 119.77 1im3 s ILE 7 Ca 0.41 -0.09 0.01 0.00 0.00 0.00 0.00 60.65 60.98 1im3 s ILE 7 Cb -0.12 -0.47 0.02 0.00 0.01 0.00 0.00 42.46 41.90 1im3 s ILE 7 CO 0.22 0.19 -0.06 -1.10 0.00 0.00 0.00 174.94 174.20 1im3 s GLN 8 N 0.77 1.00 -0.11 2.79 -0.21 -0.56 -4.99 119.66 118.35 1im3 s GLN 8 Ca -0.09 -0.16 0.02 0.00 0.02 0.00 0.00 55.36 55.14 1im3 s GLN 8 Cb -0.13 -0.96 -0.01 0.00 1.00 0.00 0.00 33.01 32.91 1im3 s GLN 8 CO -0.00 -0.07 -0.16 0.08 -2.12 0.00 0.00 175.29 173.01 1im3 s VAL 9 N 0.91 2.77 0.14 1.09 1.01 -1.26 -0.09 120.40 124.97 1im3 s VAL 9 Ca -0.11 -0.77 -0.24 0.00 0.00 0.00 0.00 61.98 60.85 1im3 s VAL 9 Cb -0.15 -2.13 0.08 0.00 0.00 0.00 0.00 36.38 34.19 1im3 s VAL 9 CO 0.00 0.54 1.06 -0.72 0.00 0.00 0.00 175.10 175.98 1im3 s TYR 10 N 0.21 -0.00 0.15 5.22 1.13 -0.31 -4.62 117.35 119.13 1im3 s TYR 10 Ca -0.10 -0.32 0.05 0.00 -1.41 0.00 0.00 57.07 55.29 1im3 s TYR 10 Cb -0.16 0.66 -0.04 0.00 -1.10 0.00 0.00 41.96 41.32 1im3 s TYR 10 CO 0.06 -0.79 0.09 -1.54 -2.51 0.00 0.00 175.55 170.86 1im3 s SER 11 N -3.24 5.32 0.12 -0.18 1.04 -1.26 0.38 113.70 115.87 1im3 s SER 11 Ca 0.19 -0.17 -0.17 0.00 0.48 0.00 0.00 55.95 56.27 1im3 s SER 11 Cb -0.01 -1.34 -0.03 0.00 0.10 0.00 0.00 66.02 64.75 1im3 s SER 11 CO 0.03 0.10 1.69 -0.09 0.98 0.00 0.00 173.24 175.95 1im3 h ARG 12 N 2.71 0.50 -6.19 4.02 2.43 -1.39 -3.44 114.38 113.02 1im3 h ARG 12 Ca -0.47 -0.08 -0.59 0.00 -0.81 0.00 0.00 59.98 58.02 1im3 h ARG 12 Cb 1.19 -0.09 -0.12 0.00 -0.42 0.00 0.00 29.97 30.53 1im3 h ARG 12 CO 0.62 0.48 -0.71 -1.01 -1.51 0.00 0.00 179.97 177.84 1im3 s HIS 13 N -5.63 2.44 0.15 2.20 3.76 -1.26 -5.04 115.29 111.91 1im3 s HIS 13 Ca -0.13 -0.31 -0.34 0.00 -0.15 0.00 0.00 55.06 54.13 1im3 s HIS 13 Cb 0.09 -1.10 -0.15 0.00 1.11 0.00 0.00 32.58 32.54 1im3 s HIS 13 CO 0.74 0.67 1.41 -2.30 -0.85 0.00 0.00 174.74 174.41 1im3 n PRO 14 N -0.73 1.68 -1.96 8.40 -0.02 -1.26 -4.86 135.00 136.25 1im3 n PRO 14 Ca -0.05 0.60 -0.42 0.00 -2.02 0.00 0.00 63.50 61.61 1im3 n PRO 14 Cb 0.60 -2.28 -0.03 0.00 -0.02 0.00 0.00 33.50 31.78 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 0.45 3.71 -0.24 3.55 0.00 -1.26 -5.01 121.76 122.95 1im3 s ALA 15 Ca 0.78 1.36 -0.03 0.00 0.00 0.00 0.00 51.96 54.07 1im3 s ALA 15 Cb -0.78 -3.60 0.11 0.00 0.00 0.00 0.00 23.12 18.85 1im3 s ALA 15 CO 0.45 -0.78 0.24 -1.21 0.00 0.00 0.00 175.76 174.46 1im3 s GLU 16 N 0.37 0.24 0.04 0.00 2.02 -1.26 -5.12 118.70 114.99 1im3 s GLU 16 Ca 0.65 0.03 -0.38 0.00 0.02 0.00 0.00 54.97 55.29 1im3 s GLU 16 Cb -0.43 -1.00 -0.19 0.00 0.10 0.00 0.00 34.13 32.61 1im3 s GLU 16 CO 0.38 -0.81 1.10 0.09 0.02 0.00 0.00 175.26 176.04 1im3 n ASN 17 N 5.31 0.33 0.00 -0.19 3.02 -1.26 -0.34 115.26 122.14 1im3 n ASN 17 Ca -0.04 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.66 1im3 n ASN 17 Cb 0.48 -0.99 0.00 0.00 -0.61 0.00 0.00 39.78 38.66 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 1.77 2.88 3.65 7.41 0.00 -0.66 -5.00 105.19 115.24 1im3 n GLY 18 Ca 0.19 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.49 4.06 0.33 1.61 -0.14 0.54 -4.99 119.74 120.65 1im3 s LYS 19 Ca 0.00 -0.19 -0.29 0.00 -1.36 0.00 0.00 55.97 54.13 1im3 s LYS 19 Cb 0.00 -3.57 -0.11 0.00 -1.68 0.00 0.00 37.83 32.47 1im3 s LYS 19 CO 0.00 -0.02 1.49 -1.54 -0.76 0.00 0.00 175.35 174.52 1im3 s SER 20 N 1.22 6.46 0.00 2.83 1.04 -1.26 -4.25 113.70 119.74 1im3 s SER 20 Ca 0.10 2.92 0.00 0.00 0.48 0.00 0.00 55.95 59.44 1im3 s SER 20 Cb -0.14 -2.65 0.00 0.00 0.10 0.00 0.00 66.02 63.33 1im3 s SER 20 CO 0.07 -0.81 0.00 -3.20 0.98 0.00 0.00 173.24 170.27 1im3 n ASN 21 N 1.27 0.00 -3.82 7.02 2.85 0.13 -4.99 115.26 117.72 1im3 n ASN 21 Ca 0.04 0.00 -0.16 0.00 -0.11 0.00 0.00 54.58 54.35 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 -0.77 0.21 -0.21 1.20 0.40 -1.26 -2.01 117.98 115.54 1im3 s PHE 22 Ca 0.00 0.02 -0.10 0.00 -0.60 0.00 0.00 56.93 56.25 1im3 s PHE 22 Cb 0.00 -0.30 -0.05 0.00 0.51 0.00 0.00 43.02 43.18 1im3 s PHE 22 CO 0.00 -0.09 0.14 -1.17 0.70 0.00 0.00 175.22 174.80 1im3 s LEU 23 N 0.80 4.19 0.06 -0.37 2.96 0.46 -0.88 118.68 125.89 1im3 s LEU 23 Ca -0.08 0.21 0.10 0.00 -0.22 0.00 0.00 54.13 54.14 1im3 s LEU 23 Cb -0.11 -2.10 -0.03 0.00 0.50 0.00 0.00 46.19 44.45 1im3 s LEU 23 CO -0.02 0.15 -0.26 0.20 -1.32 0.00 0.00 176.35 175.10 1im3 s ASN 24 N 0.52 3.18 -0.20 3.68 0.01 0.16 -1.75 114.94 120.54 1im3 s ASN 24 Ca 0.08 -0.61 -0.01 0.00 -0.71 0.00 0.00 52.86 51.61 1im3 s ASN 24 Cb -0.12 -0.28 0.06 0.00 0.41 0.00 0.00 41.25 41.32 1im3 s ASN 24 CO -0.00 0.25 -0.01 0.00 -1.51 0.00 0.00 177.10 175.82 1im3 s TYR 26 N 1.68 3.18 -0.10 0.00 5.04 0.87 -0.98 117.35 127.03 1im3 s TYR 26 Ca -0.02 -0.19 0.01 0.00 -2.44 0.00 0.00 57.07 54.43 1im3 s TYR 26 Cb -0.17 -2.35 -0.02 0.00 0.35 0.00 0.00 41.96 39.77 1im3 s TYR 26 CO -0.07 -0.29 -0.12 0.14 -1.34 0.00 0.00 175.55 173.86 1im3 s VAL 27 N 1.69 3.19 0.28 3.14 -7.23 -0.58 -1.50 120.40 119.38 1im3 s VAL 27 Ca 0.06 -0.64 -0.10 0.00 -1.81 0.00 0.00 61.98 59.50 1im3 s VAL 27 Cb -0.16 -2.31 -0.00 0.00 0.56 0.00 0.00 36.38 34.47 1im3 s VAL 27 CO 0.08 0.55 0.48 -0.94 -0.31 0.00 0.00 175.10 174.96 1im3 s SER 28 N -0.09 0.18 -1.51 4.85 1.04 -0.89 -0.66 113.70 116.63 1im3 s SER 28 Ca -0.01 -1.11 0.00 0.00 0.48 0.00 0.00 55.95 55.31 1im3 s SER 28 Cb -0.14 0.61 0.00 0.00 0.10 0.00 0.00 66.02 66.60 1im3 s SER 28 CO 0.03 -1.20 0.00 0.61 0.98 0.00 0.00 173.24 173.66 1im3 n GLY 29 N -0.43 1.44 3.92 7.32 0.00 -0.52 -0.45 105.19 116.46 1im3 n GLY 29 Ca -0.01 -0.21 -0.21 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.42 3.16 -0.29 1.61 -0.71 -1.16 -4.34 117.98 113.82 1im3 s PHE 30 Ca 0.00 -0.16 -0.18 0.00 -1.04 0.00 0.00 56.93 55.55 1im3 s PHE 30 Cb 0.00 -1.70 0.14 0.00 -1.21 0.00 0.00 43.02 40.25 1im3 s PHE 30 CO 0.00 0.28 0.98 -1.58 -1.34 0.00 0.00 175.22 173.56 1im3 s HIS 31 N -2.14 -0.56 1.30 3.49 2.46 -0.73 -0.69 115.29 118.43 1im3 s HIS 31 Ca 0.38 1.16 -0.21 0.00 0.47 0.00 0.00 55.06 56.87 1im3 s HIS 31 Cb -0.08 0.36 0.32 0.00 -0.13 0.00 0.00 32.58 33.05 1im3 s HIS 31 CO 0.28 -0.28 1.04 -2.14 -2.47 0.00 0.00 174.74 171.17 1im3 s PRO 32 N 1.10 -2.02 0.43 2.88 0.02 -1.26 -0.86 135.00 135.29 1im3 s PRO 32 Ca -0.06 -0.02 0.23 0.00 0.02 0.00 0.00 61.00 61.16 1im3 s PRO 32 Cb -0.04 -1.50 0.45 0.00 0.02 0.00 0.00 34.50 33.43 1im3 s PRO 32 CO -0.13 -4.25 1.64 0.66 -0.33 0.00 0.00 177.00 174.59 1im3 h SER 33 N -2.96 0.00 -2.56 2.53 4.64 -1.99 -3.45 113.55 109.75 1im3 h SER 33 Ca -0.44 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.35 1im3 h SER 33 Cb 1.31 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 63.45 1im3 h SER 33 CO 0.30 0.09 1.01 0.47 -0.87 0.00 0.00 176.83 177.84 1im3 n ASP 34 N -3.13 3.90 -3.52 4.97 8.00 -1.26 -4.95 116.55 120.55 1im3 n ASP 34 Ca 0.03 1.04 -0.17 0.00 0.71 0.00 0.00 54.79 56.40 1im3 n ASP 34 Cb 0.53 -1.55 -0.06 0.00 -0.02 0.00 0.00 41.12 40.02 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 1.55 0.00 -0.13 0.53 2.07 -1.26 -4.70 121.20 119.26 1im3 s ILE 35 Ca 0.77 0.00 0.01 0.00 -1.41 0.00 0.00 60.65 60.03 1im3 s ILE 35 Cb -0.52 -1.00 -0.00 0.00 0.13 0.00 0.00 42.46 41.06 1im3 s ILE 35 CO 0.34 0.00 -0.18 -1.61 -1.91 0.00 0.00 174.94 171.59 1im3 s GLU 36 N -1.20 3.20 -0.06 3.50 2.02 -0.39 -4.98 118.70 120.79 1im3 s GLU 36 Ca -0.10 -0.78 -0.00 0.00 0.02 0.00 0.00 54.97 54.11 1im3 s GLU 36 Cb -0.00 -2.52 0.03 0.00 0.10 0.00 0.00 34.13 31.74 1im3 s GLU 36 CO 0.09 0.12 -0.02 0.08 0.02 0.00 0.00 175.26 175.55 1im3 s VAL 37 N 0.55 0.44 -0.01 2.63 1.01 -1.26 -0.89 120.40 122.87 1im3 s VAL 37 Ca -0.11 0.02 0.06 0.00 0.00 0.00 0.00 61.98 61.95 1im3 s VAL 37 Cb -0.16 -0.55 -0.01 0.00 0.00 0.00 0.00 36.38 35.66 1im3 s VAL 37 CO 0.04 0.24 -0.18 -1.81 0.00 0.00 0.00 175.10 173.39 1im3 s ASP 38 N 1.54 2.14 -0.15 3.32 1.01 -0.03 -4.97 116.67 119.53 1im3 s ASP 38 Ca -0.01 -0.34 -0.13 0.00 0.71 0.00 0.00 52.55 52.77 1im3 s ASP 38 Cb -0.13 -0.24 -0.05 0.00 1.01 0.00 0.00 42.92 43.52 1im3 s ASP 38 CO -0.03 0.22 0.28 -0.76 0.21 0.00 0.00 175.17 175.09 1im3 s LEU 39 N -0.46 4.26 -0.01 1.23 1.43 -1.26 -0.60 118.68 123.27 1im3 s LEU 39 Ca 0.07 0.52 0.04 0.00 -1.03 0.00 0.00 54.13 53.73 1im3 s LEU 39 Cb -0.07 -2.36 -0.03 0.00 0.03 0.00 0.00 46.19 43.76 1im3 s LEU 39 CO -0.01 0.13 -0.11 -0.76 0.23 0.00 0.00 176.35 175.83 1im3 s LEU 40 N 0.30 2.94 -0.24 1.79 1.43 0.14 -0.45 118.68 124.59 1im3 s LEU 40 Ca 0.16 -0.20 0.02 0.00 -1.03 0.00 0.00 54.13 53.08 1im3 s LEU 40 Cb -0.13 -1.67 0.05 0.00 0.03 0.00 0.00 46.19 44.47 1im3 s LEU 40 CO 0.04 0.30 -0.10 -0.75 0.23 0.00 0.00 176.35 176.07 1im3 s LYS 41 N -1.17 2.14 -1.47 1.70 2.20 0.40 -1.72 119.74 121.83 1im3 s LYS 41 Ca 0.15 -1.15 -0.11 0.00 -0.36 0.00 0.00 55.97 54.50 1im3 s LYS 41 Cb -0.11 -2.73 0.06 0.00 -1.51 0.00 0.00 37.83 33.55 1im3 s LYS 41 CO 0.04 -0.52 0.98 0.09 -0.36 0.00 0.00 175.35 175.58 1im3 n ASN 42 N 4.54 -4.48 0.00 1.43 3.02 0.12 -1.03 115.26 118.86 1im3 n ASN 42 Ca -0.14 -0.75 0.00 0.00 -0.03 0.00 0.00 54.58 53.66 1im3 n ASN 42 Cb 0.44 -4.11 0.00 0.00 -0.61 0.00 0.00 39.78 35.49 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 -1.72 2.36 3.71 7.41 0.00 -1.26 -5.01 105.19 110.67 1im3 n GLY 43 Ca -0.02 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.65 1im3 n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1im3 s GLU 44 N -0.05 3.58 0.19 1.61 2.12 -0.20 -5.00 118.70 120.96 1im3 s GLU 44 Ca 0.00 -0.31 -0.33 0.00 0.36 0.00 0.00 54.97 54.70 1im3 s GLU 44 Cb 0.00 -3.10 -0.13 0.00 0.26 0.00 0.00 34.13 31.17 1im3 s GLU 44 CO 0.00 0.51 1.66 -2.13 -0.54 0.00 0.00 175.26 174.76 1im3 n ARG 45 N 2.78 2.53 -3.09 4.30 0.63 -1.26 -0.46 116.66 122.10 1im3 n ARG 45 Ca -0.18 0.91 -0.39 0.00 -0.92 0.00 0.00 57.85 57.27 1im3 n ARG 45 Cb 0.53 -2.73 -0.05 0.00 0.45 0.00 0.00 32.46 30.66 1im3 n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 1im3 s ILE 46 N 1.01 4.73 -0.04 5.15 1.01 0.41 -4.86 121.20 128.61 1im3 s ILE 46 Ca 0.76 1.46 -0.19 0.00 0.00 0.00 0.00 60.65 62.68 1im3 s ILE 46 Cb -0.57 -4.03 -0.32 0.00 0.01 0.00 0.00 42.46 37.55 1im3 s ILE 46 CO 0.35 0.43 0.85 -0.33 0.00 0.00 0.00 174.94 176.24 1im3 h GLU 47 N 5.29 0.36 -3.28 2.79 5.08 -1.93 -3.40 114.58 119.48 1im3 h GLU 47 Ca -0.46 -0.61 -0.74 0.00 -1.00 0.00 0.00 59.36 56.56 1im3 h GLU 47 Cb 1.21 0.23 -0.12 0.00 0.50 0.00 0.00 28.75 30.56 1im3 h GLU 47 CO 0.69 1.29 2.40 1.17 -1.00 0.00 0.00 179.01 183.56 1im3 n LYS 48 N -3.96 3.80 -3.95 2.33 4.81 -1.26 -4.95 118.16 114.98 1im3 n LYS 48 Ca -0.17 -3.30 -0.35 0.00 -0.87 0.00 0.00 58.31 53.61 1im3 n LYS 48 Cb 0.92 -2.88 -0.11 0.00 0.02 0.00 0.00 35.03 32.98 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 0.42 4.46 0.35 3.15 1.01 -1.26 -4.70 120.40 123.83 1im3 s VAL 49 Ca 0.47 -0.14 0.08 0.00 0.00 0.00 0.00 61.98 62.39 1im3 s VAL 49 Cb 0.13 -3.04 -0.03 0.00 0.00 0.00 0.00 36.38 33.44 1im3 s VAL 49 CO -0.04 0.41 0.29 -1.61 0.00 0.00 0.00 175.10 174.15 1im3 s GLU 50 N 0.94 2.63 0.04 2.72 2.02 -0.46 -4.92 118.70 121.67 1im3 s GLU 50 Ca 0.03 -1.39 -0.11 0.00 0.02 0.00 0.00 54.97 53.52 1im3 s GLU 50 Cb -0.14 -2.41 0.01 0.00 0.10 0.00 0.00 34.13 31.70 1im3 s GLU 50 CO 0.03 0.04 0.24 -3.38 0.02 0.00 0.00 175.26 172.21 1im3 s HIS 51 N -2.36 -0.01 0.99 1.61 -3.43 -1.26 -0.32 115.29 110.50 1im3 s HIS 51 Ca 0.42 -0.17 -0.13 0.00 -0.80 0.00 0.00 55.06 54.38 1im3 s HIS 51 Cb -0.05 0.03 0.18 0.00 -1.43 0.00 0.00 32.58 31.31 1im3 s HIS 51 CO 0.26 -0.47 1.11 -1.54 -2.00 0.00 0.00 174.74 172.11 1im3 s SER 52 N -2.10 2.77 0.17 7.38 1.04 -0.30 -4.96 113.70 117.70 1im3 s SER 52 Ca -0.05 1.03 -0.30 0.00 0.48 0.00 0.00 55.95 57.12 1im3 s SER 52 Cb -0.01 -1.63 -0.07 0.00 0.10 0.00 0.00 66.02 64.41 1im3 s SER 52 CO -0.04 -3.02 1.04 -1.81 0.98 0.00 0.00 173.24 170.40 1im3 s ASP 53 N -3.72 7.37 0.19 7.02 1.01 -1.26 -4.73 116.67 122.55 1im3 s ASP 53 Ca 0.65 1.99 -0.33 0.00 0.71 0.00 0.00 52.55 55.58 1im3 s ASP 53 Cb -0.16 -2.60 -0.14 0.00 1.01 0.00 0.00 42.92 41.02 1im3 s ASP 53 CO 0.56 -0.14 1.43 -0.11 0.21 0.00 0.00 175.17 177.13 1im3 n LEU 54 N 2.38 2.78 -4.03 1.23 7.94 -1.26 -4.94 117.00 121.09 1im3 n LEU 54 Ca 0.02 1.12 -0.13 0.00 -1.11 0.00 0.00 56.01 55.91 1im3 n LEU 54 Cb 0.47 -1.38 -0.03 0.00 0.53 0.00 0.00 43.42 43.01 1im3 n LEU 54 CO 0.53 -0.56 0.20 -0.55 -1.11 0.00 0.00 177.39 175.89 1im3 s SER 55 N 0.49 0.61 0.15 1.96 0.15 -1.24 -5.06 113.70 110.76 1im3 s SER 55 Ca 0.74 -1.35 -0.14 0.00 0.70 0.00 0.00 55.95 55.91 1im3 s SER 55 Cb -0.71 0.68 0.02 0.00 -1.71 0.00 0.00 66.02 64.29 1im3 s SER 55 CO 0.45 -1.33 0.38 0.72 1.20 0.00 0.00 173.24 174.66 1im3 s PHE 56 N -3.11 0.03 0.76 3.44 -0.12 -1.26 -2.00 117.98 115.73 1im3 s PHE 56 Ca 0.27 -0.39 -0.02 0.00 -0.05 0.00 0.00 56.93 56.74 1im3 s PHE 56 Cb -0.01 0.17 0.15 0.00 -0.63 0.00 0.00 43.02 42.70 1im3 s PHE 56 CO 0.17 -0.75 1.05 -1.12 -0.05 0.00 0.00 175.22 174.52 1im3 s SER 57 N -2.88 4.10 0.24 1.98 0.01 -0.00 -4.92 113.70 112.24 1im3 s SER 57 Ca 0.09 -0.39 -0.05 0.00 1.31 0.00 0.00 55.95 56.91 1im3 s SER 57 Cb 0.02 0.11 0.46 0.00 0.21 0.00 0.00 66.02 66.82 1im3 s SER 57 CO -0.06 -2.04 1.67 0.50 0.41 0.00 0.00 173.24 173.72 1im3 h LYS 58 N -0.70 0.21 -0.12 12.44 1.63 -2.03 0.12 116.57 128.12 1im3 h LYS 58 Ca -0.36 -0.01 0.00 0.00 -0.85 0.00 0.00 60.65 59.43 1im3 h LYS 58 Cb 1.26 -0.05 0.00 0.00 -0.60 0.00 0.00 32.23 32.84 1im3 h LYS 58 CO 0.38 0.14 0.00 -0.40 -3.45 0.00 0.00 179.45 176.12 1im3 n ASP 59 N -5.21 0.12 0.00 4.20 5.75 -1.26 -4.87 116.55 115.28 1im3 n ASP 59 Ca 0.14 -1.82 0.00 0.00 -0.01 0.00 0.00 54.79 53.10 1im3 n ASP 59 Cb 0.47 -0.06 0.00 0.00 -1.03 0.00 0.00 41.12 40.50 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 -0.43 0.00 -2.67 2.11 7.02 0.40 -5.01 117.44 118.87 1im3 n TRP 60 Ca 0.00 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.10 1im3 n TRP 60 Cb 0.03 -0.37 -0.05 0.00 -2.42 0.00 0.00 31.31 28.50 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 -2.78 7.19 0.54 -0.99 1.04 -1.26 -4.70 113.70 112.74 1im3 s SER 61 Ca 0.00 1.96 -0.09 0.00 0.48 0.00 0.00 55.95 58.31 1im3 s SER 61 Cb 0.00 -2.59 -0.04 0.00 0.10 0.00 0.00 66.02 63.49 1im3 s SER 61 CO 0.00 -0.18 0.90 -0.36 0.98 0.00 0.00 173.24 174.58 1im3 s PHE 62 N -1.53 3.58 -0.07 5.02 0.08 0.13 -0.82 117.98 124.37 1im3 s PHE 62 Ca 0.51 1.06 -0.12 0.00 0.12 0.00 0.00 56.93 58.51 1im3 s PHE 62 Cb -0.22 -2.51 0.02 0.00 -0.57 0.00 0.00 43.02 39.74 1im3 s PHE 62 CO 0.28 -0.45 0.29 1.52 -0.10 0.00 0.00 175.22 176.76 1im3 s TYR 63 N -2.90 -0.24 -0.00 0.36 -0.85 -0.85 -1.44 117.35 111.43 1im3 s TYR 63 Ca 0.51 0.52 -0.06 0.00 -0.52 0.00 0.00 57.07 57.52 1im3 s TYR 63 Cb -0.11 0.09 -0.00 0.00 0.38 0.00 0.00 41.96 42.32 1im3 s TYR 63 CO 0.47 -0.25 0.11 -0.51 -1.52 0.00 0.00 175.55 173.85 1im3 s LEU 64 N -0.52 1.65 -0.19 -3.49 1.43 0.17 -3.68 118.68 114.05 1im3 s LEU 64 Ca -0.06 -0.18 -0.02 0.00 -1.03 0.00 0.00 54.13 52.84 1im3 s LEU 64 Cb -0.04 0.55 0.00 0.00 0.03 0.00 0.00 46.19 46.73 1im3 s LEU 64 CO 0.02 -0.31 -0.11 -0.22 0.23 0.00 0.00 176.35 175.96 1im3 s LEU 65 N -1.16 2.61 -0.10 1.79 2.96 -1.26 -1.53 118.68 121.99 1im3 s LEU 65 Ca -0.13 -0.47 -0.03 0.00 -0.22 0.00 0.00 54.13 53.29 1im3 s LEU 65 Cb -0.07 -1.63 -0.03 0.00 0.50 0.00 0.00 46.19 44.95 1im3 s LEU 65 CO 0.01 0.01 0.01 -0.31 -1.32 0.00 0.00 176.35 174.75 1im3 s TYR 66 N 1.26 3.17 0.12 5.38 1.51 -0.15 -1.15 117.35 127.48 1im3 s TYR 66 Ca 0.03 0.14 -0.16 0.00 -1.01 0.00 0.00 57.07 56.07 1im3 s TYR 66 Cb -0.14 -1.84 0.03 0.00 -0.11 0.00 0.00 41.96 39.90 1im3 s TYR 66 CO -0.05 0.39 0.40 1.52 -1.11 0.00 0.00 175.55 176.70 1im3 s TYR 67 N -0.64 -0.20 0.00 2.71 1.13 0.56 -0.48 117.35 120.44 1im3 s TYR 67 Ca 0.10 -0.10 -0.27 0.00 -1.41 0.00 0.00 57.07 55.39 1im3 s TYR 67 Cb -0.12 0.25 0.06 0.00 -1.10 0.00 0.00 41.96 41.06 1im3 s TYR 67 CO 0.02 -0.69 0.60 -0.08 -2.51 0.00 0.00 175.55 172.90 1im3 s THR 68 N -3.73 0.01 0.34 -3.49 -1.32 -0.71 -1.35 115.64 105.39 1im3 s THR 68 Ca 0.03 -0.09 -0.27 0.00 -1.21 0.00 0.00 61.69 60.14 1im3 s THR 68 Cb 0.02 -0.97 -0.09 0.00 -1.51 0.00 0.00 72.50 69.95 1im3 s THR 68 CO -0.12 -0.05 1.10 -1.61 -2.21 0.00 0.00 174.62 171.73 1im3 s GLU 69 N -1.85 4.38 0.11 7.08 2.02 -1.26 -0.41 118.70 128.76 1im3 s GLU 69 Ca -0.08 1.72 -0.25 0.00 0.02 0.00 0.00 54.97 56.38 1im3 s GLU 69 Cb -0.01 -2.88 0.07 0.00 0.10 0.00 0.00 34.13 31.41 1im3 s GLU 69 CO 0.04 -0.00 0.61 -0.59 0.02 0.00 0.00 175.26 175.34 1im3 s PHE 70 N -1.37 -0.55 -0.32 1.61 -0.71 -0.85 -4.83 117.98 110.95 1im3 s PHE 70 Ca 0.51 0.51 0.04 0.00 -1.04 0.00 0.00 56.93 56.95 1im3 s PHE 70 Cb -0.28 0.51 0.09 0.00 -1.21 0.00 0.00 43.02 42.12 1im3 s PHE 70 CO 0.36 -0.78 0.02 0.99 -1.34 0.00 0.00 175.22 174.47 1im3 s THR 71 N -3.10 2.20 0.32 -4.49 2.01 -1.26 0.18 115.64 111.50 1im3 s THR 71 Ca -0.02 -2.15 -0.28 0.00 0.31 0.00 0.00 61.69 59.55 1im3 s THR 71 Cb -0.01 -2.55 -0.13 0.00 0.01 0.00 0.00 72.50 69.82 1im3 s THR 71 CO -0.07 -0.47 1.25 -2.65 -0.69 0.00 0.00 174.62 171.98 1im3 n PRO 72 N 4.31 1.96 -4.30 4.92 -0.02 -1.26 -4.74 135.00 135.87 1im3 n PRO 72 Ca -0.00 0.69 -0.16 0.00 -2.02 0.00 0.00 63.50 62.00 1im3 n PRO 72 Cb 0.42 -2.23 -0.10 0.00 -0.02 0.00 0.00 33.50 31.57 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 -0.98 1.35 0.35 3.45 -4.23 -1.26 -1.65 115.64 112.68 1im3 s THR 73 Ca 0.57 -2.11 0.03 0.00 -1.18 0.00 0.00 61.69 59.01 1im3 s THR 73 Cb -0.60 -2.03 0.23 0.00 1.34 0.00 0.00 72.50 71.44 1im3 s THR 73 CO 0.60 -0.61 1.97 -0.08 -0.54 0.00 0.00 174.62 175.97 1im3 h GLU 74 N 2.63 0.70 0.05 3.99 4.81 -1.97 -3.31 114.58 121.49 1im3 h GLU 74 Ca -0.37 -0.07 -0.37 0.00 -0.13 0.00 0.00 59.36 58.41 1im3 h GLU 74 Cb 1.21 -0.14 -0.04 0.00 0.63 0.00 0.00 28.75 30.40 1im3 h GLU 74 CO 0.63 0.53 -2.12 0.36 -0.73 0.00 0.00 179.01 177.68 1im3 n LYS 75 N -4.39 0.68 -1.66 1.92 2.85 -1.26 -4.97 118.16 111.33 1im3 n LYS 75 Ca 0.04 0.27 -0.45 0.00 -1.05 0.00 0.00 58.31 57.12 1im3 n LYS 75 Cb 0.11 -1.63 -0.03 0.00 -0.65 0.00 0.00 35.03 32.84 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 -3.62 2.56 -4.47 -5.58 8.00 -1.25 -5.00 116.55 107.18 1im3 n ASP 76 Ca -0.39 1.15 -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 40.53 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 -0.50 2.48 0.18 -1.24 2.02 -1.26 -4.65 118.70 115.73 1im3 s GLU 77 Ca 0.68 -0.71 0.09 0.00 0.02 0.00 0.00 54.97 55.05 1im3 s GLU 77 Cb -0.67 -2.37 -0.04 0.00 0.10 0.00 0.00 34.13 31.15 1im3 s GLU 77 CO 0.51 0.62 -0.20 0.71 0.02 0.00 0.00 175.26 176.92 1im3 s TYR 78 N -0.74 1.97 0.25 1.61 1.51 -1.26 0.12 117.35 120.82 1im3 s TYR 78 Ca 0.12 -0.43 -0.21 0.00 -1.01 0.00 0.00 57.07 55.54 1im3 s TYR 78 Cb -0.11 -0.97 0.03 0.00 -0.11 0.00 0.00 41.96 40.80 1im3 s TYR 78 CO 0.01 0.40 0.68 0.00 -1.11 0.00 0.00 175.55 175.52 1im3 s ALA 79 N -1.99 -1.21 -0.07 3.71 0.00 -0.70 -0.14 121.76 121.35 1im3 s ALA 79 Ca 0.18 -0.20 0.05 0.00 0.00 0.00 0.00 51.96 51.99 1im3 s ALA 79 Cb -0.06 0.87 -0.01 0.00 0.00 0.00 0.00 23.12 23.92 1im3 s ALA 79 CO 0.08 -0.97 -0.24 0.00 0.00 0.00 0.00 175.76 174.63 1im3 s ARG 81 N 0.02 3.21 -0.06 0.00 3.52 0.24 -1.17 118.95 124.71 1im3 s ARG 81 Ca -0.09 -0.72 0.06 0.00 -0.13 0.00 0.00 55.73 54.84 1im3 s ARG 81 Cb -0.15 -2.76 -0.01 0.00 -1.56 0.00 0.00 34.95 30.47 1im3 s ARG 81 CO 0.05 -0.14 -0.24 0.08 -0.81 0.00 0.00 175.30 174.25 1im3 s VAL 82 N 1.22 1.95 -0.01 7.11 1.01 0.50 -0.85 120.40 131.32 1im3 s VAL 82 Ca 0.02 -1.01 0.05 0.00 0.00 0.00 0.00 61.98 61.04 1im3 s VAL 82 Cb -0.14 -1.66 -0.01 0.00 0.00 0.00 0.00 36.38 34.57 1im3 s VAL 82 CO -0.05 0.54 -0.16 0.21 0.00 0.00 0.00 175.10 175.64 1im3 s ASN 83 N -0.10 1.87 0.08 3.32 2.47 -0.07 -0.61 114.94 121.89 1im3 s ASN 83 Ca -0.05 -0.29 -0.20 0.00 0.42 0.00 0.00 52.86 52.74 1im3 s ASN 83 Cb -0.14 -0.24 0.05 0.00 -1.45 0.00 0.00 41.25 39.47 1im3 s ASN 83 CO 0.04 0.19 0.48 -2.28 -3.72 0.00 0.00 177.10 171.81 1im3 s HIS 84 N -0.33 -0.36 0.63 0.43 5.65 -1.26 -1.26 115.29 118.78 1im3 s HIS 84 Ca 0.05 0.28 0.35 0.00 0.25 0.00 0.00 55.06 55.99 1im3 s HIS 84 Cb -0.07 0.33 1.98 0.00 -1.18 0.00 0.00 32.58 33.64 1im3 s HIS 84 CO -0.00 -0.67 2.22 -0.39 -0.65 0.00 0.00 174.74 175.25 1im3 h VAL 85 N 2.64 0.28 0.00 0.89 -1.51 -1.95 0.11 116.25 116.70 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 0.92 0.00 0.00 -2.13 0.00 0.00 31.29 31.32 1im3 h VAL 85 CO 0.43 0.00 0.00 0.35 -1.23 0.00 0.00 177.57 177.12 1im3 n THR 86 N -3.47 0.01 -4.33 7.19 -2.24 -1.26 -4.75 114.28 105.43 1im3 n THR 86 Ca -0.02 0.00 -0.34 0.00 -2.27 0.00 0.00 64.05 61.43 1im3 n THR 86 Cb 0.17 -0.52 -0.12 0.00 -2.10 0.00 0.00 70.33 67.75 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 -2.18 3.20 0.56 3.22 1.43 0.40 -4.96 118.68 120.34 1im3 s LEU 87 Ca 0.40 -0.17 0.33 0.00 -1.03 0.00 0.00 54.13 53.66 1im3 s LEU 87 Cb 0.21 -1.78 1.62 0.00 0.03 0.00 0.00 46.19 46.27 1im3 s LEU 87 CO 0.38 0.14 2.10 0.77 0.23 0.00 0.00 176.35 179.97 1im3 h SER 88 N 6.94 0.00 -4.81 2.29 4.64 -1.85 -3.45 113.55 117.31 1im3 h SER 88 Ca -0.32 0.00 0.04 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 0.62 0.07 0.34 0.00 -0.87 0.00 0.00 176.83 176.99 1im3 s GLN 89 N -4.03 1.04 0.20 4.77 -2.07 -1.26 -5.14 119.66 113.18 1im3 s GLN 89 Ca -0.02 -0.33 -0.32 0.00 -1.82 0.00 0.00 55.36 52.88 1im3 s GLN 89 Cb 0.12 0.48 -0.15 0.00 -1.09 0.00 0.00 33.01 32.37 1im3 s GLN 89 CO 0.54 -0.44 1.16 -2.30 -1.32 0.00 0.00 175.29 172.92 1im3 n PRO 90 N -0.19 1.28 -4.13 9.60 -0.02 -1.26 -4.92 135.00 135.35 1im3 n PRO 90 Ca -0.13 0.46 -0.36 0.00 -2.02 0.00 0.00 63.50 61.45 1im3 n PRO 90 Cb 0.63 -1.94 -0.08 0.00 -0.02 0.00 0.00 33.50 32.08 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 -0.59 3.32 -0.11 -0.52 2.20 0.22 -4.92 119.74 119.33 1im3 s LYS 91 Ca 0.70 -0.29 0.02 0.00 -0.36 0.00 0.00 55.97 56.04 1im3 s LYS 91 Cb -0.80 -3.01 0.01 0.00 -1.51 0.00 0.00 37.83 32.52 1im3 s LYS 91 CO 0.53 0.66 -0.19 0.42 -0.36 0.00 0.00 175.35 176.42 1im3 s ILE 92 N -0.73 1.75 -0.14 5.43 1.01 -1.26 -0.37 121.20 126.89 1im3 s ILE 92 Ca 0.12 -0.80 0.02 0.00 0.00 0.00 0.00 60.65 59.99 1im3 s ILE 92 Cb -0.12 -1.56 0.00 0.00 0.01 0.00 0.00 42.46 40.80 1im3 s ILE 92 CO 0.03 0.49 -0.20 -0.69 0.00 0.00 0.00 174.94 174.56 1im3 s VAL 93 N 0.78 2.28 0.25 2.92 1.01 -0.32 -4.96 120.40 122.36 1im3 s VAL 93 Ca -0.10 -0.91 -0.16 0.00 0.00 0.00 0.00 61.98 60.80 1im3 s VAL 93 Cb -0.16 -1.92 -0.08 0.00 0.00 0.00 0.00 36.38 34.22 1im3 s VAL 93 CO 0.01 0.54 0.69 -0.54 0.00 0.00 0.00 175.10 175.80 1im3 s LYS 94 N 0.70 4.09 0.09 2.72 1.02 -1.26 -0.11 119.74 126.98 1im3 s LYS 94 Ca -0.09 0.70 -0.30 0.00 0.02 0.00 0.00 55.97 56.29 1im3 s LYS 94 Cb -0.16 -2.70 -0.06 0.00 -0.52 0.00 0.00 37.83 34.39 1im3 s LYS 94 CO 0.01 0.31 1.09 -0.46 -0.92 0.00 0.00 175.35 175.38 1im3 s TRP 95 N -1.71 3.58 -0.16 3.18 -0.00 0.80 -4.88 118.94 119.75 1im3 s TRP 95 Ca 0.47 1.55 -0.02 0.00 -0.00 0.00 0.00 56.10 58.10 1im3 s TRP 95 Cb -0.14 -3.26 0.05 0.00 -0.00 0.00 0.00 33.47 30.12 1im3 s TRP 95 CO 0.19 -0.60 0.00 0.34 -0.00 0.00 0.00 176.95 176.89 1im3 s ASP 96 N 0.55 2.62 0.60 5.86 2.15 -1.26 -4.74 116.67 122.45 1im3 s ASP 96 Ca 0.53 -0.63 0.28 0.00 0.43 0.00 0.00 52.55 53.16 1im3 s ASP 96 Cb -0.27 -0.65 1.17 0.00 -0.30 0.00 0.00 42.92 42.87 1im3 s ASP 96 CO 0.31 -0.25 1.54 0.03 -0.17 0.00 0.00 175.17 176.63 1im3 h ARG 97 N 8.23 0.00 -0.09 4.34 3.08 -1.95 0.34 114.38 128.33 1im3 h ARG 97 Ca -0.19 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.86 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 0.34 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 178.99 1im3 n ASP 98 N -3.44 0.85 0.00 7.04 10.43 -1.26 -4.93 116.55 125.25 1im3 n ASP 98 Ca 0.18 -1.58 0.00 0.00 2.57 0.00 0.00 54.79 55.97 1im3 n ASP 98 Cb 1.21 -0.05 0.00 0.00 1.84 0.00 0.00 41.12 44.12 1im3 n ASP 98 CO 0.00 0.00 0.00 0.23 -1.07 0.00 0.00 177.20 176.36