#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x44 s SER 2 N 0.00 -0.31 -1.39 1.61 0.15 -1.26 -5.06 113.70 107.45 1x44 s SER 2 Ca 0.00 -0.47 -0.07 0.00 0.70 0.00 0.00 55.95 56.12 1x44 s SER 2 Cb 0.00 0.67 0.08 0.00 -1.71 0.00 0.00 66.02 65.06 1x44 s SER 2 CO 0.00 -1.22 2.49 -1.20 1.20 0.00 0.00 173.24 174.51 1x44 n SER 3 N -0.44 8.08 -4.67 5.45 7.64 -1.26 -4.97 113.62 123.46 1x44 n SER 3 Ca -0.07 -3.02 -0.44 0.00 1.01 0.00 0.00 58.87 56.36 1x44 n SER 3 Cb 0.60 -1.41 -0.03 0.00 -1.01 0.00 0.00 64.21 62.36 1x44 n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1x44 n GLY 4 N 2.16 1.77 3.54 0.23 0.00 -1.26 -4.89 105.19 106.75 1x44 n GLY 4 Ca 0.65 0.83 -0.42 0.00 0.00 0.00 0.00 46.02 47.09 1x44 n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x44 s SER 5 N 4.40 6.59 0.45 1.61 0.01 -1.26 -4.99 113.70 120.51 1x44 s SER 5 Ca 0.90 -1.75 -0.23 0.00 1.31 0.00 0.00 55.95 56.18 1x44 s SER 5 Cb -0.50 -2.54 -0.08 0.00 0.21 0.00 0.00 66.02 63.11 1x44 s SER 5 CO 0.45 -1.37 1.13 -0.44 0.41 0.00 0.00 173.24 173.42 1x44 s SER 6 N 4.60 6.30 0.34 2.44 0.01 -1.26 -5.04 113.70 121.08 1x44 s SER 6 Ca 0.45 2.23 -0.18 0.00 1.31 0.00 0.00 55.95 59.76 1x44 s SER 6 Cb -0.00 -2.60 0.04 0.00 0.21 0.00 0.00 66.02 63.67 1x44 s SER 6 CO -0.07 -0.82 0.75 -0.83 0.41 0.00 0.00 173.24 172.68 1x44 s GLY 7 N -1.44 0.19 -0.12 3.44 0.00 -1.26 -4.90 107.32 103.23 1x44 s GLY 7 Ca 0.63 -0.58 0.01 0.00 0.00 0.00 0.00 44.72 44.78 1x44 s GLY 7 CO 0.32 -0.23 -0.15 -0.42 0.00 0.00 0.00 173.10 172.62 1x44 s ILE 8 N -3.04 2.87 -0.11 0.90 1.01 -1.26 -4.77 121.20 116.79 1x44 s ILE 8 Ca 0.14 -0.73 -0.01 0.00 0.00 0.00 0.00 60.65 60.04 1x44 s ILE 8 Cb -0.05 -2.18 -0.03 0.00 0.01 0.00 0.00 42.46 40.21 1x44 s ILE 8 CO 0.10 0.54 -0.05 -0.04 0.00 0.00 0.00 174.94 175.48 1x44 s MET 9 N 0.27 3.22 -0.68 2.79 -1.94 -1.26 0.22 119.30 121.91 1x44 s MET 9 Ca -0.11 -0.53 -0.27 0.00 -1.71 0.00 0.00 55.69 53.07 1x44 s MET 9 Cb -0.16 -2.76 0.02 0.00 2.01 0.00 0.00 34.83 33.94 1x44 s MET 9 CO 0.06 0.46 1.40 0.54 -0.01 0.00 0.00 175.02 177.47 1x44 s VAL 10 N -0.25 3.68 0.03 -6.03 0.11 -1.26 0.05 120.40 116.74 1x44 s VAL 10 Ca 0.04 0.44 -0.25 0.00 -2.93 0.00 0.00 61.98 59.28 1x44 s VAL 10 Cb -0.13 -4.67 -0.17 0.00 -1.53 0.00 0.00 36.38 29.88 1x44 s VAL 10 CO 0.02 -1.56 1.43 0.71 -3.33 0.00 0.00 175.10 172.37 1x44 h THR 11 N 6.24 0.97 -2.95 5.04 1.35 -1.75 -3.38 112.91 118.43 1x44 h THR 11 Ca -0.27 -0.53 -0.71 0.00 -0.55 0.00 0.00 66.41 64.34 1x44 h THR 11 Cb 1.08 1.30 -0.20 0.00 -1.73 0.00 0.00 68.15 68.59 1x44 h THR 11 CO 1.25 0.13 0.15 -0.75 -0.25 0.00 0.00 175.52 176.05 1x44 s LYS 12 N -5.12 3.13 0.82 4.72 2.20 -1.19 -4.99 119.74 119.32 1x44 s LYS 12 Ca -0.15 -1.47 -0.12 0.00 -0.36 0.00 0.00 55.97 53.87 1x44 s LYS 12 Cb 0.03 -4.33 0.09 0.00 -1.51 0.00 0.00 37.83 32.11 1x44 s LYS 12 CO 0.62 -1.53 1.16 -0.65 -0.36 0.00 0.00 175.35 174.59 1x44 s GLN 13 N 2.42 1.67 0.22 4.03 -1.52 -1.26 -3.37 119.66 121.86 1x44 s GLN 13 Ca 0.13 1.54 -0.30 0.00 -1.95 0.00 0.00 55.36 54.79 1x44 s GLN 13 Cb -0.22 -1.80 -0.09 0.00 -0.22 0.00 0.00 33.01 30.68 1x44 s GLN 13 CO 0.03 -2.14 1.23 -0.51 -0.25 0.00 0.00 175.29 173.65 1x44 s LEU 14 N -5.94 4.45 0.06 2.90 1.43 -1.26 -4.94 118.68 115.37 1x44 s LEU 14 Ca 0.68 2.35 0.01 0.00 -1.03 0.00 0.00 54.13 56.15 1x44 s LEU 14 Cb -0.24 -3.62 -0.04 0.00 0.03 0.00 0.00 46.19 42.33 1x44 s LEU 14 CO 0.53 -0.40 0.12 -1.83 0.23 0.00 0.00 176.35 174.99 1x44 s GLU 15 N -0.60 3.08 0.20 1.70 -1.05 -1.26 -4.62 118.70 116.15 1x44 s GLU 15 Ca 0.52 -0.58 -0.31 0.00 -0.15 0.00 0.00 54.97 54.45 1x44 s GLU 15 Cb -0.35 -2.84 -0.11 0.00 -0.44 0.00 0.00 34.13 30.39 1x44 s GLU 15 CO 0.40 0.59 1.62 0.34 0.95 0.00 0.00 175.26 179.16 1x44 s ASP 16 N -2.30 6.49 0.15 0.83 -1.08 -1.26 -4.65 116.67 114.85 1x44 s ASP 16 Ca 0.30 2.75 0.11 0.00 -0.52 0.00 0.00 52.55 55.18 1x44 s ASP 16 Cb -0.12 -2.60 -0.04 0.00 -1.46 0.00 0.00 42.92 38.69 1x44 s ASP 16 CO 0.22 -0.88 -0.25 -0.89 0.52 0.00 0.00 175.17 173.90 1x44 s THR 17 N 0.96 2.37 -0.28 1.71 2.01 -0.78 -4.97 115.64 116.67 1x44 s THR 17 Ca 0.70 -1.82 -0.00 0.00 0.31 0.00 0.00 61.69 60.88 1x44 s THR 17 Cb -0.46 -2.09 0.09 0.00 0.01 0.00 0.00 72.50 70.05 1x44 s THR 17 CO 0.34 0.02 0.05 -0.89 -0.69 0.00 0.00 174.62 173.45 1x44 s THR 18 N -1.28 1.07 0.54 -0.82 2.01 -1.26 -1.68 115.64 114.22 1x44 s THR 18 Ca 0.17 -1.31 0.05 0.00 0.31 0.00 0.00 61.69 60.91 1x44 s THR 18 Cb -0.09 -1.68 0.04 0.00 0.01 0.00 0.00 72.50 70.77 1x44 s THR 18 CO 0.08 -0.48 0.38 0.00 -0.69 0.00 0.00 174.62 173.91 1x44 s ALA 19 N 1.55 4.41 0.28 7.40 0.00 0.11 -4.96 121.76 130.55 1x44 s ALA 19 Ca 0.05 -1.22 0.08 0.00 0.00 0.00 0.00 51.96 50.87 1x44 s ALA 19 Cb -0.18 -0.69 -0.04 0.00 0.00 0.00 0.00 23.12 22.21 1x44 s ALA 19 CO -0.17 -0.42 0.10 0.71 0.00 0.00 0.00 175.76 175.97 1x44 s TYR 20 N -2.77 2.83 -0.13 0.00 2.02 -1.26 -2.08 117.35 115.96 1x44 s TYR 20 Ca 0.33 -0.22 -0.30 0.00 -0.37 0.00 0.00 57.07 56.51 1x44 s TYR 20 Cb -0.02 -1.36 -0.08 0.00 -0.40 0.00 0.00 41.96 40.10 1x44 s TYR 20 CO 0.20 0.52 2.09 0.00 -1.57 0.00 0.00 175.55 176.80 1x44 n GLY 22 N 5.24 2.83 3.47 0.00 0.00 0.73 -4.85 105.19 112.61 1x44 n GLY 22 Ca 0.27 -0.49 -0.31 0.00 0.00 0.00 0.00 46.02 45.49 1x44 n GLY 22 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1x44 n GLU 23 N 0.00 -1.25 -3.58 1.61 4.71 -0.45 -3.24 120.64 118.43 1x44 n GLU 23 Ca 0.00 -0.33 -0.37 0.00 -0.01 0.00 0.00 57.16 56.46 1x44 n GLU 23 Cb 0.00 -2.05 -0.08 0.00 -1.01 0.00 0.00 31.44 28.30 1x44 n GLU 23 CO 0.00 0.00 0.00 0.50 0.09 0.00 0.00 177.13 177.72 1x44 s ARG 24 N -4.07 4.15 -0.12 3.49 3.52 -1.26 0.32 118.95 124.98 1x44 s ARG 24 Ca 0.63 -0.08 -0.13 0.00 -0.13 0.00 0.00 55.73 56.01 1x44 s ARG 24 Cb -0.21 -3.50 -0.05 0.00 -1.56 0.00 0.00 34.95 29.63 1x44 s ARG 24 CO 0.64 0.10 0.30 0.08 -0.81 0.00 0.00 175.30 175.62 1x44 s VAL 25 N 0.92 5.27 -0.21 7.11 1.01 -1.11 -4.89 120.40 128.50 1x44 s VAL 25 Ca 0.12 0.58 -0.01 0.00 0.00 0.00 0.00 61.98 62.67 1x44 s VAL 25 Cb -0.13 -3.62 0.06 0.00 0.00 0.00 0.00 36.38 32.68 1x44 s VAL 25 CO 0.04 0.46 -0.01 -1.61 0.00 0.00 0.00 175.10 173.97 1x44 s GLU 26 N -0.04 1.17 -0.27 2.72 2.02 -1.25 -0.35 118.70 122.69 1x44 s GLU 26 Ca 0.18 -0.67 -0.10 0.00 0.02 0.00 0.00 54.97 54.39 1x44 s GLU 26 Cb -0.14 -2.30 -0.04 0.00 0.10 0.00 0.00 34.13 31.75 1x44 s GLU 26 CO 0.06 -0.59 0.16 -0.51 0.02 0.00 0.00 175.26 174.40 1x44 s LEU 27 N 1.63 3.89 -0.02 1.80 1.43 -0.53 -4.90 118.68 121.99 1x44 s LEU 27 Ca -0.03 -0.07 -0.02 0.00 -1.03 0.00 0.00 54.13 52.98 1x44 s LEU 27 Cb -0.18 -2.07 -0.04 0.00 0.03 0.00 0.00 46.19 43.93 1x44 s LEU 27 CO -0.07 -0.05 0.15 -0.70 0.23 0.00 0.00 176.35 175.91 1x44 s GLU 28 N 1.72 3.32 0.18 1.70 2.12 -1.26 -1.06 118.70 125.43 1x44 s GLU 28 Ca 0.07 -0.36 -0.19 0.00 0.36 0.00 0.00 54.97 54.85 1x44 s GLU 28 Cb -0.16 -3.03 0.04 0.00 0.26 0.00 0.00 34.13 31.24 1x44 s GLU 28 CO 0.09 0.67 0.54 0.00 -0.54 0.00 0.00 175.26 176.03 1x44 s GLU 30 N -3.83 1.10 0.36 0.00 2.02 -1.22 0.22 118.70 117.35 1x44 s GLU 30 Ca 0.06 -1.33 0.04 0.00 0.02 0.00 0.00 54.97 53.76 1x44 s GLU 30 Cb -0.01 -0.95 -0.06 0.00 0.10 0.00 0.00 34.13 33.21 1x44 s GLU 30 CO -0.06 0.17 0.06 0.14 0.02 0.00 0.00 175.26 175.59 1x44 s VAL 31 N -2.38 1.19 0.26 2.63 -7.23 -0.89 -2.52 120.40 111.46 1x44 s VAL 31 Ca 0.12 -2.00 0.04 0.00 -1.81 0.00 0.00 61.98 58.33 1x44 s VAL 31 Cb -0.04 -2.72 0.00 0.00 0.56 0.00 0.00 36.38 34.19 1x44 s VAL 31 CO 0.04 0.00 1.63 -1.28 -0.31 0.00 0.00 175.10 175.17 1x44 h SER 32 N 1.99 0.34 -1.08 4.85 0.87 -0.71 -3.43 113.55 116.37 1x44 h SER 32 Ca -0.41 -0.16 -0.48 0.00 -1.23 0.00 0.00 61.79 59.51 1x44 h SER 32 Cb 1.25 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 63.12 1x44 h SER 32 CO 0.69 0.76 -0.23 -1.61 -0.53 0.00 0.00 176.83 175.92 1x44 s GLU 33 N -4.04 2.49 0.27 2.24 0.41 -1.26 -4.99 118.70 113.83 1x44 s GLU 33 Ca -0.05 -1.57 0.07 0.00 -0.41 0.00 0.00 54.97 53.02 1x44 s GLU 33 Cb 0.13 -2.54 -0.04 0.00 -1.78 0.00 0.00 34.13 29.90 1x44 s GLU 33 CO 0.79 -0.53 0.19 0.16 -0.49 0.00 0.00 175.26 175.38 1x44 s ASP 34 N -4.42 5.33 -1.45 -0.19 1.47 -1.26 -4.59 116.67 111.56 1x44 s ASP 34 Ca 0.53 -0.36 -0.07 0.00 1.18 0.00 0.00 52.55 53.83 1x44 s ASP 34 Cb -0.06 -1.23 0.07 0.00 -0.34 0.00 0.00 42.92 41.36 1x44 s ASP 34 CO 0.32 -0.10 0.18 -0.67 0.68 0.00 0.00 175.17 175.58 1x44 n ASP 35 N -1.18 0.02 -4.94 2.11 2.03 -0.73 -4.89 116.55 108.97 1x44 n ASP 35 Ca -0.06 -1.11 -0.24 0.00 0.52 0.00 0.00 54.79 53.90 1x44 n ASP 35 Cb 0.58 -1.39 0.05 0.00 -0.72 0.00 0.00 41.12 39.65 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1x44 s ALA 36 N -3.79 3.45 -0.50 -1.67 0.00 -1.26 -5.07 121.76 112.92 1x44 s ALA 36 Ca 0.25 -1.04 0.02 0.00 0.00 0.00 0.00 51.96 51.18 1x44 s ALA 36 Cb -0.14 -2.41 0.13 0.00 0.00 0.00 0.00 23.12 20.70 1x44 s ALA 36 CO 0.88 -1.03 0.26 1.21 0.00 0.00 0.00 175.76 177.08 1x44 s ASN 37 N -4.45 4.71 0.58 0.00 3.84 -1.26 -5.02 114.94 113.34 1x44 s ASN 37 Ca 0.58 -2.72 -0.09 0.00 0.21 0.00 0.00 52.86 50.84 1x44 s ASN 37 Cb -0.11 -1.71 -0.04 0.00 -0.55 0.00 0.00 41.25 38.85 1x44 s ASN 37 CO 0.42 -0.32 0.96 0.68 -2.79 0.00 0.00 177.10 176.05 1x44 s VAL 38 N 0.12 4.68 -0.26 -5.21 -7.23 -1.26 -4.68 120.40 106.56 1x44 s VAL 38 Ca 0.15 0.65 0.01 0.00 -1.81 0.00 0.00 61.98 60.98 1x44 s VAL 38 Cb -0.23 -3.84 0.05 0.00 0.56 0.00 0.00 36.38 32.92 1x44 s VAL 38 CO -0.03 -1.02 -0.08 -0.54 -0.31 0.00 0.00 175.10 173.12 1x44 s LYS 39 N -5.06 2.47 0.07 4.82 3.01 -0.55 -4.93 119.74 119.56 1x44 s LYS 39 Ca 0.53 -1.21 -0.22 0.00 -1.01 0.00 0.00 55.97 54.05 1x44 s LYS 39 Cb -0.11 -2.96 -0.06 0.00 -1.01 0.00 0.00 37.83 33.69 1x44 s LYS 39 CO 0.51 -0.52 0.67 -1.58 0.51 0.00 0.00 175.35 174.94 1x44 s TRP 40 N 1.20 3.78 -0.02 3.18 0.52 -1.26 0.76 118.94 127.09 1x44 s TRP 40 Ca -0.05 1.38 0.04 0.00 0.02 0.00 0.00 56.10 57.49 1x44 s TRP 40 Cb -0.19 -2.67 -0.01 0.00 -1.15 0.00 0.00 33.47 29.46 1x44 s TRP 40 CO -0.05 0.43 -0.14 -0.06 0.02 0.00 0.00 176.95 177.16 1x44 s PHE 41 N -0.62 1.30 -0.55 -1.98 0.40 0.11 -1.59 117.98 115.05 1x44 s PHE 41 Ca 0.33 -0.30 -0.16 0.00 -0.60 0.00 0.00 56.93 56.21 1x44 s PHE 41 Cb -0.20 -0.87 0.13 0.00 0.51 0.00 0.00 43.02 42.60 1x44 s PHE 41 CO 0.21 -0.08 0.50 0.21 0.70 0.00 0.00 175.22 176.77 1x44 s LYS 42 N -0.11 2.99 -1.47 0.44 2.20 0.25 -1.27 119.74 122.77 1x44 s LYS 42 Ca 0.01 -1.74 0.00 0.00 -0.36 0.00 0.00 55.97 53.88 1x44 s LYS 42 Cb -0.08 -4.29 0.00 0.00 -1.51 0.00 0.00 37.83 31.96 1x44 s LYS 42 CO 0.00 -1.32 0.00 0.09 -0.36 0.00 0.00 175.35 173.76 1x44 n ASN 43 N 5.18 -5.01 0.00 1.43 3.02 0.42 -2.18 115.26 118.13 1x44 n ASN 43 Ca -0.13 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.43 1x44 n ASN 43 Cb 0.40 -4.10 0.00 0.00 -0.61 0.00 0.00 39.78 35.48 1x44 n ASN 43 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1x44 n GLY 44 N -1.01 2.19 3.78 7.41 0.00 -1.26 -5.02 105.19 111.28 1x44 n GLY 44 Ca -0.20 -0.09 -0.36 0.00 0.00 0.00 0.00 46.02 45.37 1x44 n GLY 44 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1x44 s GLU 45 N 0.00 4.10 0.02 1.61 -1.05 -0.93 -4.96 118.70 117.49 1x44 s GLU 45 Ca 0.00 1.50 -0.28 0.00 -0.15 0.00 0.00 54.97 56.04 1x44 s GLU 45 Cb 0.00 -2.47 -0.04 0.00 -0.44 0.00 0.00 34.13 31.18 1x44 s GLU 45 CO 0.00 -0.20 0.89 -2.00 0.95 0.00 0.00 175.26 174.91 1x44 s GLU 46 N -2.62 4.56 -0.01 -4.83 2.12 -1.26 0.87 118.70 117.53 1x44 s GLU 46 Ca 0.59 1.28 -0.19 0.00 0.36 0.00 0.00 54.97 57.01 1x44 s GLU 46 Cb -0.21 -3.43 -0.06 0.00 0.26 0.00 0.00 34.13 30.69 1x44 s GLU 46 CO 0.27 0.07 0.53 0.42 -0.54 0.00 0.00 175.26 176.01 1x44 s ILE 47 N 0.62 4.94 -0.48 -3.70 1.01 -0.62 -4.85 121.20 118.12 1x44 s ILE 47 Ca 0.46 1.10 0.03 0.00 0.00 0.00 0.00 60.65 62.25 1x44 s ILE 47 Cb -0.21 -3.86 0.13 0.00 0.01 0.00 0.00 42.46 38.53 1x44 s ILE 47 CO 0.26 0.47 0.24 -0.63 0.00 0.00 0.00 174.94 175.28 1x44 s ILE 48 N -0.44 2.09 1.20 2.92 -1.09 -1.26 -4.80 121.20 119.81 1x44 s ILE 48 Ca 0.28 -2.97 -0.19 0.00 -2.23 0.00 0.00 60.65 55.54 1x44 s ILE 48 Cb -0.18 -2.46 0.28 0.00 -1.58 0.00 0.00 42.46 38.53 1x44 s ILE 48 CO 0.16 -0.83 1.11 -2.16 -1.23 0.00 0.00 174.94 171.98 1x44 s PRO 49 N 0.01 -1.19 0.00 2.79 0.04 -1.26 -4.76 135.00 130.64 1x44 s PRO 49 Ca 0.17 -0.05 0.00 0.00 0.04 0.00 0.00 61.00 61.16 1x44 s PRO 49 Cb -0.25 -1.60 0.00 0.00 0.04 0.00 0.00 34.50 32.69 1x44 s PRO 49 CO -0.00 -3.69 0.00 0.41 0.04 0.00 0.00 177.00 173.76 1x44 n GLY 50 N -0.95 -1.14 0.17 0.56 0.00 -1.21 -4.80 105.19 97.81 1x44 n GLY 50 Ca 0.13 -1.18 -0.01 0.00 0.00 0.00 0.00 46.02 44.96 1x44 n GLY 50 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x44 h PRO 51 N 0.00 0.11 0.00 1.61 0.13 -1.96 -3.31 132.00 128.57 1x44 h PRO 51 Ca 0.00 -0.06 -0.37 0.00 -0.87 0.00 0.00 66.00 64.71 1x44 h PRO 51 Cb 0.00 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 31.07 1x44 h PRO 51 CO 0.00 0.56 -2.40 1.63 -0.23 0.00 0.00 178.00 177.57 1x44 n LYS 52 N -3.97 0.62 -0.85 0.86 4.01 -1.26 -5.00 118.16 112.57 1x44 n LYS 52 Ca -0.02 0.14 -0.34 0.00 -0.51 0.00 0.00 58.31 57.58 1x44 n LYS 52 Cb 0.51 -1.49 0.10 0.00 -0.51 0.00 0.00 35.03 33.64 1x44 n LYS 52 CO 0.00 0.00 0.00 0.43 -1.11 0.00 0.00 177.40 176.72 1x44 n SER 53 N -3.20 -3.24 0.03 4.39 7.64 -1.25 -4.93 113.62 113.06 1x44 n SER 53 Ca -0.43 0.22 -0.18 0.00 1.01 0.00 0.00 58.87 59.49 1x44 n SER 53 Cb 0.97 -1.03 -0.14 0.00 -1.01 0.00 0.00 64.21 63.00 1x44 n SER 53 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 1x44 h ARG 54 N -1.44 0.24 -6.84 1.43 2.47 -1.88 -3.42 114.38 104.93 1x44 h ARG 54 Ca -0.44 -0.40 -0.47 0.00 -1.26 0.00 0.00 59.98 57.40 1x44 h ARG 54 Cb 1.30 0.15 -0.02 0.00 -1.65 0.00 0.00 29.97 29.75 1x44 h ARG 54 CO 0.31 1.07 0.24 0.71 0.56 0.00 0.00 179.97 182.86 1x44 s TYR 55 N -2.59 3.49 -0.18 3.04 1.51 -1.26 -3.59 117.35 117.77 1x44 s TYR 55 Ca -0.14 1.52 -0.04 0.00 -1.01 0.00 0.00 57.07 57.40 1x44 s TYR 55 Cb 0.07 -2.75 0.07 0.00 -0.11 0.00 0.00 41.96 39.24 1x44 s TYR 55 CO 0.82 0.11 0.14 1.03 -1.11 0.00 0.00 175.55 176.54 1x44 s ARG 56 N -2.61 0.11 -0.49 -0.62 0.52 -1.04 -3.36 118.95 111.46 1x44 s ARG 56 Ca 0.53 0.06 -0.25 0.00 -0.52 0.00 0.00 55.73 55.56 1x44 s ARG 56 Cb -0.13 -1.50 0.03 0.00 0.52 0.00 0.00 34.95 33.86 1x44 s ARG 56 CO 0.18 -0.65 0.91 0.42 0.02 0.00 0.00 175.30 176.19 1x44 s ILE 57 N 2.22 4.46 -0.07 1.52 1.01 -1.26 -2.62 121.20 126.46 1x44 s ILE 57 Ca 0.04 0.55 -0.07 0.00 0.00 0.00 0.00 60.65 61.17 1x44 s ILE 57 Cb -0.16 -4.46 -0.04 0.00 0.01 0.00 0.00 42.46 37.81 1x44 s ILE 57 CO -0.10 -0.92 0.19 -0.60 0.00 0.00 0.00 174.94 173.52 1x44 s ARG 58 N 3.77 3.50 -0.23 2.79 3.52 -0.72 -4.99 118.95 126.60 1x44 s ARG 58 Ca 0.34 -0.11 -0.04 0.00 -0.13 0.00 0.00 55.73 55.79 1x44 s ARG 58 Cb -0.11 -3.16 -0.00 0.00 -1.56 0.00 0.00 34.95 30.12 1x44 s ARG 58 CO 0.24 0.73 -0.04 0.08 -0.81 0.00 0.00 175.30 175.49 1x44 s VAL 59 N -1.14 3.29 -0.30 7.11 1.01 -1.26 -1.63 120.40 127.49 1x44 s VAL 59 Ca 0.20 -0.58 0.00 0.00 0.00 0.00 0.00 61.98 61.61 1x44 s VAL 59 Cb -0.13 -2.52 0.09 0.00 0.00 0.00 0.00 36.38 33.82 1x44 s VAL 59 CO 0.10 0.39 0.06 -1.61 0.00 0.00 0.00 175.10 174.03 1x44 s GLU 60 N 1.46 1.04 7.99 2.72 0.41 -0.47 -5.04 118.70 126.81 1x44 s GLU 60 Ca 0.05 -1.21 0.00 0.00 -0.41 0.00 0.00 54.97 53.40 1x44 s GLU 60 Cb -0.15 -2.39 0.00 0.00 -1.78 0.00 0.00 34.13 29.81 1x44 s GLU 60 CO -0.04 -0.89 0.00 0.41 -0.49 0.00 0.00 175.26 174.26 1x44 n GLY 61 N 4.69 4.18 1.30 -1.39 0.00 -1.26 -1.22 105.19 111.48 1x44 n GLY 61 Ca -0.03 0.09 0.10 0.00 0.00 0.00 0.00 46.02 46.18 1x44 n GLY 61 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1x44 n LYS 62 N 13.88 3.16 -4.51 1.61 5.02 -1.26 -1.77 118.16 134.29 1x44 n LYS 62 Ca 0.00 -2.66 -0.22 0.00 -2.02 0.00 0.00 58.31 53.41 1x44 n LYS 62 Cb 0.00 -1.66 -0.14 0.00 -0.02 0.00 0.00 35.03 33.21 1x44 n LYS 62 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 1x44 s LYS 63 N -1.42 1.10 0.30 1.97 -2.85 -0.36 -2.10 119.74 116.38 1x44 s LYS 63 Ca 0.45 -0.72 0.07 0.00 -1.00 0.00 0.00 55.97 54.77 1x44 s LYS 63 Cb 0.27 -1.12 -0.03 0.00 -2.06 0.00 0.00 37.83 34.89 1x44 s LYS 63 CO 0.26 0.29 0.28 -1.01 0.10 0.00 0.00 175.35 175.26 1x44 s HIS 64 N -0.69 3.01 -0.19 1.78 3.76 0.13 -1.37 115.29 121.73 1x44 s HIS 64 Ca 0.04 -0.22 -0.04 0.00 -0.15 0.00 0.00 55.06 54.69 1x44 s HIS 64 Cb -0.07 -1.67 0.09 0.00 1.11 0.00 0.00 32.58 32.04 1x44 s HIS 64 CO 0.01 0.29 0.23 0.42 -0.85 0.00 0.00 174.74 174.85 1x44 s ILE 65 N -2.22 -0.35 -0.41 0.60 1.09 -0.65 -1.58 121.20 117.68 1x44 s ILE 65 Ca 0.38 -0.02 -0.18 0.00 -1.10 0.00 0.00 60.65 59.73 1x44 s ILE 65 Cb -0.07 -0.63 0.02 0.00 -1.06 0.00 0.00 42.46 40.72 1x44 s ILE 65 CO 0.26 -0.13 0.49 -0.22 -0.10 0.00 0.00 174.94 175.24 1x44 s LEU 66 N 2.35 4.70 -0.10 2.97 2.96 -0.22 -1.76 118.68 129.58 1x44 s LEU 66 Ca 0.06 -0.50 -0.08 0.00 -0.22 0.00 0.00 54.13 53.39 1x44 s LEU 66 Cb -0.15 -2.48 -0.04 0.00 0.50 0.00 0.00 46.19 44.02 1x44 s LEU 66 CO -0.11 -0.60 0.17 -0.51 -1.32 0.00 0.00 176.35 173.98 1x44 s ILE 67 N 2.31 5.45 -0.31 6.68 -1.16 -1.08 -1.45 121.20 131.65 1x44 s ILE 67 Ca 0.15 0.26 0.02 0.00 -0.51 0.00 0.00 60.65 60.57 1x44 s ILE 67 Cb -0.16 -3.44 0.09 0.00 0.61 0.00 0.00 42.46 39.56 1x44 s ILE 67 CO 0.15 0.60 0.04 -0.63 -2.81 0.00 0.00 174.94 172.29 1x44 s ILE 68 N -1.05 1.71 -0.48 2.00 1.01 0.52 -2.51 121.20 122.40 1x44 s ILE 68 Ca 0.17 -1.84 -0.27 0.00 0.00 0.00 0.00 60.65 58.70 1x44 s ILE 68 Cb -0.13 -2.21 -0.02 0.00 0.01 0.00 0.00 42.46 40.12 1x44 s ILE 68 CO 0.06 -0.53 1.79 -1.61 0.00 0.00 0.00 174.94 174.65 1x44 s GLU 69 N 1.21 3.00 0.00 2.79 2.02 -1.24 -2.75 118.70 123.74 1x44 s GLU 69 Ca 0.07 0.96 0.00 0.00 0.02 0.00 0.00 54.97 56.02 1x44 s GLU 69 Cb -0.18 -4.27 0.00 0.00 0.10 0.00 0.00 34.13 29.77 1x44 s GLU 69 CO -0.13 -2.27 0.00 0.41 0.02 0.00 0.00 175.26 173.29 1x44 n GLY 70 N 5.52 -0.30 3.48 -1.39 0.00 -1.23 -4.98 105.19 106.29 1x44 n GLY 70 Ca 0.21 -0.36 -0.43 0.00 0.00 0.00 0.00 46.02 45.44 1x44 n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x44 s ALA 71 N -0.50 3.14 0.64 4.61 0.00 0.15 -4.75 121.76 125.05 1x44 s ALA 71 Ca 0.00 -2.43 -0.06 0.00 0.00 0.00 0.00 51.96 49.47 1x44 s ALA 71 Cb 0.00 -4.14 0.04 0.00 0.00 0.00 0.00 23.12 19.01 1x44 s ALA 71 CO 0.00 -3.11 0.94 0.99 0.00 0.00 0.00 175.76 174.58 1x44 s THR 72 N 3.59 2.90 0.56 0.00 2.01 -1.26 -0.19 115.64 123.24 1x44 s THR 72 Ca 0.34 -0.19 0.30 0.00 0.31 0.00 0.00 61.69 62.45 1x44 s THR 72 Cb -0.06 -3.20 0.44 0.00 0.01 0.00 0.00 72.50 69.70 1x44 s THR 72 CO -0.05 -0.20 1.89 0.11 -0.69 0.00 0.00 174.62 175.68 1x44 h LYS 73 N -0.36 0.00 -0.13 4.92 1.79 -1.94 0.28 116.57 121.13 1x44 h LYS 73 Ca -0.45 0.00 -0.19 0.00 -2.18 0.00 0.00 60.65 57.83 1x44 h LYS 73 Cb 1.29 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.94 1x44 h LYS 73 CO 0.60 0.00 -0.70 0.00 -1.08 0.00 0.00 179.45 178.26 1x44 h ALA 74 N 1.51 0.52 -0.89 3.86 0.00 -1.98 -3.15 119.26 119.13 1x44 h ALA 74 Ca 0.34 -0.58 0.12 0.00 0.00 0.00 0.00 54.91 54.79 1x44 h ALA 74 Cb 1.51 -0.05 -0.07 0.00 0.00 0.00 0.00 17.79 19.18 1x44 h ALA 74 CO -0.00 0.72 0.57 -0.44 0.00 0.00 0.00 179.25 180.10 1x44 h ASP 75 N 0.40 0.75 -0.33 0.00 5.19 -0.79 -3.39 116.42 118.24 1x44 h ASP 75 Ca -0.03 0.03 -0.33 0.00 -0.62 0.00 0.00 57.03 56.09 1x44 h ASP 75 Cb 1.29 -0.12 -0.06 0.00 0.18 0.00 0.00 39.33 40.62 1x44 h ASP 75 CO 0.13 0.41 1.43 0.00 -3.12 0.00 0.00 179.24 178.10 1x44 n ALA 76 N -2.41 0.69 -3.00 3.45 0.00 -1.18 -4.81 120.51 113.23 1x44 n ALA 76 Ca 0.16 -0.84 -0.10 0.00 0.00 0.00 0.00 53.44 52.66 1x44 n ALA 76 Cb 0.37 -2.70 -0.06 0.00 0.00 0.00 0.00 19.45 17.06 1x44 n ALA 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1x44 s ALA 77 N 7.63 -0.07 -0.60 0.00 0.00 -1.25 -4.96 121.76 122.51 1x44 s ALA 77 Ca 1.19 -0.95 -0.28 0.00 0.00 0.00 0.00 51.96 51.92 1x44 s ALA 77 Cb -0.68 1.07 0.02 0.00 0.00 0.00 0.00 23.12 23.53 1x44 s ALA 77 CO 0.39 -0.79 1.38 -2.00 0.00 0.00 0.00 175.76 174.73 1x44 s GLU 78 N -4.02 3.28 -0.42 0.00 2.12 -1.26 -3.48 118.70 114.92 1x44 s GLU 78 Ca 0.23 0.30 -0.22 0.00 0.36 0.00 0.00 54.97 55.64 1x44 s GLU 78 Cb 0.01 -4.13 0.02 0.00 0.26 0.00 0.00 34.13 30.29 1x44 s GLU 78 CO 0.08 -1.98 0.73 0.71 -0.54 0.00 0.00 175.26 174.26 1x44 s TYR 79 N 5.99 3.05 -0.06 5.30 2.02 -1.03 -0.43 117.35 132.19 1x44 s TYR 79 Ca 0.48 0.23 0.06 0.00 -0.37 0.00 0.00 57.07 57.47 1x44 s TYR 79 Cb -0.10 -3.47 -0.01 0.00 -0.40 0.00 0.00 41.96 37.98 1x44 s TYR 79 CO 0.23 -0.86 -0.25 -1.12 -1.57 0.00 0.00 175.55 171.98 1x44 s SER 80 N 2.00 3.09 0.29 2.29 0.01 -0.40 -1.22 113.70 119.76 1x44 s SER 80 Ca 0.28 -0.51 0.06 0.00 1.31 0.00 0.00 55.95 57.08 1x44 s SER 80 Cb -0.13 -0.90 -0.02 0.00 0.21 0.00 0.00 66.02 65.18 1x44 s SER 80 CO 0.20 0.24 0.42 0.68 0.41 0.00 0.00 173.24 175.18 1x44 s VAL 81 N -0.12 4.64 -0.24 3.43 -7.23 -0.07 0.07 120.40 120.87 1x44 s VAL 81 Ca -0.05 -0.99 -0.03 0.00 -1.81 0.00 0.00 61.98 59.10 1x44 s VAL 81 Cb -0.14 -3.62 0.11 0.00 0.56 0.00 0.00 36.38 33.29 1x44 s VAL 81 CO 0.04 -0.24 0.26 -0.32 -0.31 0.00 0.00 175.10 174.53 1x44 s MET 82 N -4.08 0.26 0.68 4.82 1.75 0.23 -1.92 119.30 121.04 1x44 s MET 82 Ca 0.40 0.09 -0.00 0.00 -1.25 0.00 0.00 55.69 54.92 1x44 s MET 82 Cb -0.09 -0.93 0.14 0.00 2.84 0.00 0.00 34.83 36.78 1x44 s MET 82 CO 0.30 -0.80 0.94 0.25 -0.65 0.00 0.00 175.02 175.06 1x44 n THR 83 N 5.32 0.00 -0.31 10.11 -2.24 0.16 -1.47 114.28 125.84 1x44 n THR 83 Ca -0.04 -1.46 0.29 0.00 -2.27 0.00 0.00 64.05 60.58 1x44 n THR 83 Cb 0.48 -0.94 0.65 0.00 -2.10 0.00 0.00 70.33 68.42 1x44 n THR 83 CO 0.00 0.00 0.00 0.71 -0.57 0.00 0.00 175.07 175.21 1x44 h THR 84 N -0.61 0.47 -0.00 4.28 1.35 -1.83 -3.10 112.91 113.46 1x44 h THR 84 Ca -0.31 -0.05 -0.15 0.00 -0.55 0.00 0.00 66.41 65.35 1x44 h THR 84 Cb 1.14 0.29 -0.23 0.00 -1.73 0.00 0.00 68.15 67.62 1x44 h THR 84 CO 0.33 0.03 -0.58 0.61 -0.25 0.00 0.00 175.52 175.66 1x44 n GLY 85 N -1.64 0.71 3.17 5.82 0.00 -0.77 -4.51 105.19 107.97 1x44 n GLY 85 Ca 0.25 -0.33 -0.08 0.00 0.00 0.00 0.00 46.02 45.85 1x44 n GLY 85 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1x44 s GLY 86 N -1.39 0.46 -0.14 -0.02 0.00 0.13 -4.28 107.32 102.08 1x44 s GLY 86 Ca 0.13 -1.04 -0.20 0.00 0.00 0.00 0.00 44.72 43.61 1x44 s GLY 86 CO -0.07 -1.11 0.52 -0.86 0.00 0.00 0.00 173.10 171.58 1x44 s GLN 87 N -3.93 0.69 0.10 2.90 -2.07 -1.26 0.36 119.66 116.46 1x44 s GLN 87 Ca 0.11 0.51 -0.06 0.00 -1.82 0.00 0.00 55.36 54.10 1x44 s GLN 87 Cb 0.06 0.33 -0.02 0.00 -1.09 0.00 0.00 33.01 32.30 1x44 s GLN 87 CO -0.07 -0.13 0.15 0.45 -1.32 0.00 0.00 175.29 174.37 1x44 s SER 88 N -0.21 0.21 -0.04 12.60 0.15 -0.81 -4.90 113.70 120.70 1x44 s SER 88 Ca -0.04 -0.85 -0.04 0.00 0.70 0.00 0.00 55.95 55.72 1x44 s SER 88 Cb -0.03 0.32 0.01 0.00 -1.71 0.00 0.00 66.02 64.61 1x44 s SER 88 CO 0.03 -0.74 0.12 -0.94 1.20 0.00 0.00 173.24 172.91 1x44 s SER 89 N -2.92 -0.09 0.22 5.45 1.04 -1.26 -0.90 113.70 115.24 1x44 s SER 89 Ca 0.10 0.16 0.00 0.00 0.48 0.00 0.00 55.95 56.69 1x44 s SER 89 Cb 0.06 0.24 -0.05 0.00 0.10 0.00 0.00 66.02 66.37 1x44 s SER 89 CO -0.07 -0.09 0.10 0.00 0.98 0.00 0.00 173.24 174.16 1x44 s ALA 90 N -0.18 1.40 -0.14 5.32 0.00 -0.36 -4.57 121.76 123.24 1x44 s ALA 90 Ca -0.02 -1.75 0.01 0.00 0.00 0.00 0.00 51.96 50.20 1x44 s ALA 90 Cb -0.02 1.14 0.02 0.00 0.00 0.00 0.00 23.12 24.25 1x44 s ALA 90 CO 0.00 -0.50 -0.17 0.15 0.00 0.00 0.00 175.76 175.24 1x44 s LYS 91 N -4.08 2.53 -0.14 0.00 1.02 -1.26 -2.46 119.74 115.36 1x44 s LYS 91 Ca 0.36 -0.66 -0.04 0.00 0.02 0.00 0.00 55.97 55.65 1x44 s LYS 91 Cb 0.07 -2.18 -0.03 0.00 -0.52 0.00 0.00 37.83 35.18 1x44 s LYS 91 CO 0.11 -0.13 -0.01 -1.17 -0.92 0.00 0.00 175.35 173.24 1x44 s LEU 92 N 1.15 3.45 -0.11 3.17 2.96 -1.23 -1.86 118.68 126.21 1x44 s LEU 92 Ca -0.01 -0.02 0.03 0.00 -0.22 0.00 0.00 54.13 53.91 1x44 s LEU 92 Cb -0.14 -1.83 0.00 0.00 0.50 0.00 0.00 46.19 44.72 1x44 s LEU 92 CO -0.06 0.23 -0.22 -0.44 -1.32 0.00 0.00 176.35 174.53 1x44 s SER 93 N 0.02 3.20 -0.15 3.68 0.01 -0.68 -3.94 113.70 115.85 1x44 s SER 93 Ca 0.02 -0.54 -0.01 0.00 1.31 0.00 0.00 55.95 56.72 1x44 s SER 93 Cb -0.13 -1.44 -0.01 0.00 0.21 0.00 0.00 66.02 64.64 1x44 s SER 93 CO 0.02 0.14 -0.11 -0.69 0.41 0.00 0.00 173.24 173.01 1x44 s VAL 94 N 0.46 3.16 0.24 3.43 1.01 -1.25 -0.71 120.40 126.74 1x44 s VAL 94 Ca -0.15 -0.61 0.11 0.00 0.00 0.00 0.00 61.98 61.32 1x44 s VAL 94 Cb -0.17 -2.35 -0.05 0.00 0.00 0.00 0.00 36.38 33.81 1x44 s VAL 94 CO 0.06 0.50 -0.19 -0.62 0.00 0.00 0.00 175.10 174.85 1x44 s ASP 95 N 0.60 3.23 -0.54 3.32 2.15 -0.88 -4.84 116.67 119.71 1x44 s ASP 95 Ca -0.06 -1.00 -0.21 0.00 0.43 0.00 0.00 52.55 51.71 1x44 s ASP 95 Cb -0.15 -0.24 0.06 0.00 -0.30 0.00 0.00 42.92 42.28 1x44 s ASP 95 CO 0.03 -0.01 0.78 -0.76 -0.17 0.00 0.00 175.17 175.03 1x44 s LEU 96 N -3.30 4.62 0.31 -1.34 1.43 -1.26 0.06 118.68 119.19 1x44 s LEU 96 Ca 0.26 -0.75 -0.29 0.00 -1.03 0.00 0.00 54.13 52.32 1x44 s LEU 96 Cb -0.04 -2.57 -0.12 0.00 0.03 0.00 0.00 46.19 43.48 1x44 s LEU 96 CO 0.12 -1.08 1.48 1.17 0.23 0.00 0.00 176.35 178.26 1x44 n LYS 97 N 6.79 2.45 -3.63 1.70 3.00 -1.26 -4.99 118.16 122.23 1x44 n LYS 97 Ca -0.03 0.87 -0.07 0.00 -0.00 0.00 0.00 58.31 59.07 1x44 n LYS 97 Cb 0.46 -2.57 -0.06 0.00 0.00 0.00 0.00 35.03 32.85 1x44 n LYS 97 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1x44 s SER 98 N 0.17 -0.28 0.00 3.14 0.15 -1.26 -4.88 113.70 110.74 1x44 s SER 98 Ca 0.61 0.45 0.00 0.00 0.70 0.00 0.00 55.95 57.71 1x44 s SER 98 Cb -0.54 0.43 0.00 0.00 -1.71 0.00 0.00 66.02 64.20 1x44 s SER 98 CO 0.55 -0.15 0.00 0.61 1.20 0.00 0.00 173.24 175.44 1x44 n GLY 99 N 1.44 2.67 3.56 9.45 0.00 -1.26 -4.97 105.19 116.09 1x44 n GLY 99 Ca -0.10 -1.92 -0.27 0.00 0.00 0.00 0.00 46.02 43.73 1x44 n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x44 s PRO 100 N 3.36 2.54 -1.38 1.61 0.04 -1.26 -3.52 135.00 136.40 1x44 s PRO 100 Ca 0.00 -0.50 -0.07 0.00 0.04 0.00 0.00 61.00 60.46 1x44 s PRO 100 Cb 0.00 -5.11 0.01 0.00 0.04 0.00 0.00 34.50 29.44 1x44 s PRO 100 CO 0.00 -3.52 0.97 0.45 0.04 0.00 0.00 177.00 174.93 1x44 n SER 101 N 14.07 -6.17 -0.10 6.66 2.88 -1.26 -4.92 113.62 124.78 1x44 n SER 101 Ca 0.41 -0.44 -0.24 0.00 -1.33 0.00 0.00 58.87 57.27 1x44 n SER 101 Cb 0.47 -4.86 -0.11 0.00 -0.75 0.00 0.00 64.21 58.95 1x44 n SER 101 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1x44 n SER 102 N -2.70 1.94 0.00 -3.46 2.88 -1.23 -5.25 113.62 105.80 1x44 n SER 102 Ca -0.03 0.32 0.00 0.00 -1.33 0.00 0.00 58.87 57.83 1x44 n SER 102 Cb 0.58 -0.86 0.00 0.00 -0.75 0.00 0.00 64.21 63.18 1x44 n SER 102 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42