#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x44 n SER 2 N 0.00 3.54 -4.60 1.61 7.64 -1.26 -4.93 113.62 115.63 1x44 n SER 2 Ca 0.00 1.22 -0.43 0.00 1.01 0.00 0.00 58.87 60.67 1x44 n SER 2 Cb 0.00 -1.58 -0.03 0.00 -1.01 0.00 0.00 64.21 61.59 1x44 n SER 2 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1x44 s SER 3 N -0.12 6.65 -0.19 6.43 1.04 -1.26 -5.00 113.70 121.25 1x44 s SER 3 Ca 0.55 0.48 -0.14 0.00 0.48 0.00 0.00 55.95 57.31 1x44 s SER 3 Cb -0.50 -2.49 0.06 0.00 0.10 0.00 0.00 66.02 63.18 1x44 s SER 3 CO 0.62 -1.02 0.49 -0.83 0.98 0.00 0.00 173.24 173.48 1x44 s GLY 4 N 2.12 -0.39 0.23 7.32 0.00 -1.26 -5.14 107.32 110.21 1x44 s GLY 4 Ca 0.41 1.55 -0.31 0.00 0.00 0.00 0.00 44.72 46.38 1x44 s GLY 4 CO 0.24 1.49 1.18 -1.14 0.00 0.00 0.00 173.10 174.87 1x44 n SER 5 N 3.45 1.73 -0.03 1.64 3.41 -1.26 -4.92 113.62 117.64 1x44 n SER 5 Ca -0.17 1.16 -0.08 0.00 -0.26 0.00 0.00 58.87 59.51 1x44 n SER 5 Cb 0.56 -1.30 -0.03 0.00 -0.26 0.00 0.00 64.21 63.19 1x44 n SER 5 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1x44 n SER 6 N 1.74 1.07 0.00 4.04 2.88 -1.26 -5.14 113.62 116.95 1x44 n SER 6 Ca 0.12 0.17 0.00 0.00 -1.33 0.00 0.00 58.87 57.83 1x44 n SER 6 Cb 0.29 -0.40 0.00 0.00 -0.75 0.00 0.00 64.21 63.35 1x44 n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x44 n GLY 7 N 2.49 -0.78 3.24 0.46 0.00 -1.26 -4.80 105.19 104.54 1x44 n GLY 7 Ca -0.14 -0.97 -0.34 0.00 0.00 0.00 0.00 46.02 44.56 1x44 n GLY 7 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1x44 s ILE 8 N -2.00 2.87 0.02 -0.61 1.01 -1.26 -4.70 121.20 116.53 1x44 s ILE 8 Ca 0.00 -0.67 -0.12 0.00 0.00 0.00 0.00 60.65 59.86 1x44 s ILE 8 Cb 0.00 -2.28 -0.06 0.00 0.01 0.00 0.00 42.46 40.14 1x44 s ILE 8 CO 0.00 0.46 0.39 -0.04 0.00 0.00 0.00 174.94 175.75 1x44 s MET 9 N 1.41 3.82 -0.69 2.79 -1.94 -1.25 -0.96 119.30 122.47 1x44 s MET 9 Ca 0.05 0.28 -0.24 0.00 -1.71 0.00 0.00 55.69 54.08 1x44 s MET 9 Cb -0.14 -3.13 0.06 0.00 2.01 0.00 0.00 34.83 33.63 1x44 s MET 9 CO -0.07 0.65 1.05 0.08 -0.01 0.00 0.00 175.02 176.72 1x44 s VAL 10 N -1.20 4.18 0.05 -6.03 1.01 -1.26 0.12 120.40 117.27 1x44 s VAL 10 Ca 0.27 -0.22 -0.23 0.00 0.00 0.00 0.00 61.98 61.80 1x44 s VAL 10 Cb -0.15 -4.75 -0.15 0.00 0.00 0.00 0.00 36.38 31.32 1x44 s VAL 10 CO 0.14 -1.57 1.54 0.71 0.00 0.00 0.00 175.10 175.93 1x44 h THR 11 N 6.00 1.18 -3.24 3.92 1.35 -1.75 -3.39 112.91 116.98 1x44 h THR 11 Ca -0.27 -0.55 -0.74 0.00 -0.55 0.00 0.00 66.41 64.31 1x44 h THR 11 Cb 1.06 1.45 -0.24 0.00 -1.73 0.00 0.00 68.15 68.69 1x44 h THR 11 CO 1.21 0.15 -0.31 -0.75 -0.25 0.00 0.00 175.52 175.57 1x44 s LYS 12 N -5.32 2.90 0.62 4.72 2.20 -1.21 -4.98 119.74 118.67 1x44 s LYS 12 Ca -0.14 -1.53 -0.14 0.00 -0.36 0.00 0.00 55.97 53.80 1x44 s LYS 12 Cb 0.05 -4.14 -0.03 0.00 -1.51 0.00 0.00 37.83 32.20 1x44 s LYS 12 CO 0.68 -1.14 1.05 -0.65 -0.36 0.00 0.00 175.35 174.92 1x44 s GLN 13 N 1.58 3.29 0.63 4.03 -1.52 -1.26 -2.97 119.66 123.44 1x44 s GLN 13 Ca 0.04 1.07 -0.17 0.00 -1.95 0.00 0.00 55.36 54.35 1x44 s GLN 13 Cb -0.26 -2.03 -0.02 0.00 -0.22 0.00 0.00 33.01 30.48 1x44 s GLN 13 CO 0.04 -0.82 1.15 -0.51 -0.25 0.00 0.00 175.29 174.90 1x44 s LEU 14 N -4.80 3.53 0.00 2.90 1.43 -1.26 -4.96 118.68 115.52 1x44 s LEU 14 Ca 0.61 2.18 0.07 0.00 -1.03 0.00 0.00 54.13 55.96 1x44 s LEU 14 Cb -0.14 -4.57 -0.02 0.00 0.03 0.00 0.00 46.19 41.48 1x44 s LEU 14 CO 0.43 -1.61 -0.22 -1.61 0.23 0.00 0.00 176.35 173.56 1x44 s GLU 15 N -3.69 1.73 0.00 1.70 2.02 -1.26 -4.76 118.70 114.44 1x44 s GLU 15 Ca 0.72 -0.86 -0.37 0.00 0.02 0.00 0.00 54.97 54.48 1x44 s GLU 15 Cb -0.25 -1.73 -0.16 0.00 0.10 0.00 0.00 34.13 32.09 1x44 s GLU 15 CO 0.36 0.47 1.49 -3.47 0.02 0.00 0.00 175.26 174.13 1x44 n ASP 16 N 2.33 2.07 -4.27 -0.19 -0.08 -1.26 -4.71 116.55 110.43 1x44 n ASP 16 Ca -0.16 1.10 -0.30 0.00 -1.51 0.00 0.00 54.79 53.92 1x44 n ASP 16 Cb 0.52 -1.22 -0.16 0.00 2.34 0.00 0.00 41.12 42.61 1x44 n ASP 16 CO 0.00 0.00 0.00 -0.89 0.12 0.00 0.00 177.20 176.43 1x44 s THR 17 N 1.40 1.89 -0.32 5.18 2.01 -0.76 -4.97 115.64 120.07 1x44 s THR 17 Ca 0.87 -1.01 0.01 0.00 0.31 0.00 0.00 61.69 61.87 1x44 s THR 17 Cb -0.94 -1.58 0.08 0.00 0.01 0.00 0.00 72.50 70.08 1x44 s THR 17 CO 0.50 0.53 0.01 -0.89 -0.69 0.00 0.00 174.62 174.09 1x44 s THR 18 N -0.45 2.58 0.40 -0.82 2.01 -1.26 -2.46 115.64 115.63 1x44 s THR 18 Ca 0.06 -1.85 0.08 0.00 0.31 0.00 0.00 61.69 60.28 1x44 s THR 18 Cb -0.10 -2.66 -0.05 0.00 0.01 0.00 0.00 72.50 69.70 1x44 s THR 18 CO 0.00 -0.32 0.15 0.00 -0.69 0.00 0.00 174.62 173.76 1x44 s ALA 19 N 1.08 3.52 0.61 7.40 0.00 -1.02 -5.01 121.76 128.34 1x44 s ALA 19 Ca 0.01 -2.07 0.02 0.00 0.00 0.00 0.00 51.96 49.92 1x44 s ALA 19 Cb -0.20 -0.40 0.08 0.00 0.00 0.00 0.00 23.12 22.59 1x44 s ALA 19 CO -0.05 -0.12 0.85 0.71 0.00 0.00 0.00 175.76 177.15 1x44 s TYR 20 N -2.58 2.13 -0.16 0.00 2.02 -1.26 -1.92 117.35 115.58 1x44 s TYR 20 Ca 0.40 -0.26 -0.29 0.00 -0.37 0.00 0.00 57.07 56.54 1x44 s TYR 20 Cb 0.03 -2.73 -0.02 0.00 -0.40 0.00 0.00 41.96 38.85 1x44 s TYR 20 CO 0.22 -1.21 1.29 0.00 -1.57 0.00 0.00 175.55 174.29 1x44 n GLY 22 N 3.67 3.38 3.63 0.00 0.00 -0.49 -4.91 105.19 110.46 1x44 n GLY 22 Ca 0.14 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.87 1x44 n GLY 22 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1x44 s GLU 23 N -0.77 0.32 -0.25 1.61 0.41 -1.12 -3.83 118.70 115.06 1x44 s GLU 23 Ca 0.00 0.79 -0.10 0.00 -0.41 0.00 0.00 54.97 55.25 1x44 s GLU 23 Cb 0.00 -1.70 -0.05 0.00 -1.78 0.00 0.00 34.13 30.60 1x44 s GLU 23 CO 0.00 -2.88 0.15 0.50 -0.49 0.00 0.00 175.26 172.55 1x44 s ARG 24 N -4.78 3.96 -0.08 1.61 3.52 -1.26 -0.16 118.95 121.76 1x44 s ARG 24 Ca 0.66 -0.32 -0.12 0.00 -0.13 0.00 0.00 55.73 55.82 1x44 s ARG 24 Cb -0.21 -3.54 -0.05 0.00 -1.56 0.00 0.00 34.95 29.60 1x44 s ARG 24 CO 0.59 -0.05 0.29 0.08 -0.81 0.00 0.00 175.30 175.40 1x44 s VAL 25 N 1.36 5.26 -0.22 7.11 1.01 -1.11 -4.90 120.40 128.90 1x44 s VAL 25 Ca 0.07 0.55 -0.01 0.00 0.00 0.00 0.00 61.98 62.60 1x44 s VAL 25 Cb -0.15 -3.58 0.06 0.00 0.00 0.00 0.00 36.38 32.71 1x44 s VAL 25 CO 0.07 0.55 -0.02 -1.61 0.00 0.00 0.00 175.10 174.10 1x44 s GLU 26 N -0.74 1.24 -0.38 2.72 2.02 -1.26 -0.58 118.70 121.72 1x44 s GLU 26 Ca 0.19 -0.79 -0.13 0.00 0.02 0.00 0.00 54.97 54.25 1x44 s GLU 26 Cb -0.14 -2.41 0.01 0.00 0.10 0.00 0.00 34.13 31.69 1x44 s GLU 26 CO 0.08 -0.63 0.26 -0.51 0.02 0.00 0.00 175.26 174.48 1x44 s LEU 27 N 1.57 4.81 0.07 1.80 1.43 -0.48 -4.91 118.68 122.97 1x44 s LEU 27 Ca -0.04 -0.78 0.01 0.00 -1.03 0.00 0.00 54.13 52.29 1x44 s LEU 27 Cb -0.18 -2.11 -0.04 0.00 0.03 0.00 0.00 46.19 43.88 1x44 s LEU 27 CO -0.07 -0.37 0.19 -0.70 0.23 0.00 0.00 176.35 175.64 1x44 s GLU 28 N 1.66 3.36 0.27 1.70 2.12 -1.26 -0.60 118.70 125.95 1x44 s GLU 28 Ca 0.05 -0.48 -0.21 0.00 0.36 0.00 0.00 54.97 54.68 1x44 s GLU 28 Cb -0.18 -2.99 0.03 0.00 0.26 0.00 0.00 34.13 31.24 1x44 s GLU 28 CO 0.09 0.60 0.75 0.00 -0.54 0.00 0.00 175.26 176.16 1x44 s GLU 30 N -3.72 1.14 0.37 0.00 2.02 -1.16 -0.07 118.70 117.28 1x44 s GLU 30 Ca 0.12 -1.56 0.04 0.00 0.02 0.00 0.00 54.97 53.59 1x44 s GLU 30 Cb -0.05 -0.27 -0.02 0.00 0.10 0.00 0.00 34.13 33.89 1x44 s GLU 30 CO 0.07 -0.15 0.16 1.33 0.02 0.00 0.00 175.26 176.69 1x44 n VAL 31 N -0.27 0.00 0.09 2.63 0.24 -1.01 -2.90 118.33 117.11 1x44 n VAL 31 Ca -0.06 -2.23 -0.11 0.00 -2.04 0.00 0.00 64.34 59.90 1x44 n VAL 31 Cb 0.63 0.86 -0.07 0.00 -1.47 0.00 0.00 33.84 33.80 1x44 n VAL 31 CO 0.00 0.00 0.00 0.77 -2.14 0.00 0.00 176.83 175.46 1x44 h SER 32 N 1.60 0.30 -5.20 -1.34 4.64 0.59 -3.40 113.55 110.74 1x44 h SER 32 Ca -0.28 -0.28 -0.28 0.00 -0.47 0.00 0.00 61.79 60.48 1x44 h SER 32 Cb 1.13 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 63.13 1x44 h SER 32 CO 0.44 1.15 -0.07 -0.62 -0.87 0.00 0.00 176.83 176.85 1x44 n GLU 33 N -3.58 0.87 -4.42 4.77 -0.58 -1.26 -4.98 120.64 111.46 1x44 n GLU 33 Ca -0.05 -1.74 -0.25 0.00 -0.42 0.00 0.00 57.16 54.70 1x44 n GLU 33 Cb 0.90 -0.03 -0.09 0.00 -0.57 0.00 0.00 31.44 31.65 1x44 n GLU 33 CO 0.00 0.00 0.00 0.16 -0.48 0.00 0.00 177.13 176.81 1x44 s ASP 34 N -2.88 3.97 -1.42 1.62 1.47 -1.26 -4.73 116.67 113.44 1x44 s ASP 34 Ca 0.28 -1.05 -0.00 0.00 1.18 0.00 0.00 52.55 52.96 1x44 s ASP 34 Cb -0.02 -0.46 0.00 0.00 -0.34 0.00 0.00 42.92 42.10 1x44 s ASP 34 CO 0.18 -0.18 0.00 -0.67 0.68 0.00 0.00 175.17 175.18 1x44 n ASP 35 N -0.85 0.88 -4.81 2.11 2.03 0.81 -4.91 116.55 111.80 1x44 n ASP 35 Ca -0.05 -1.18 -0.22 0.00 0.52 0.00 0.00 54.79 53.87 1x44 n ASP 35 Cb 0.62 -1.46 0.09 0.00 -0.72 0.00 0.00 41.12 39.66 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 -4.27 4.12 -0.38 -1.67 0.00 -1.26 -5.09 121.76 113.20 1x44 s ALA 36 Ca 0.00 -1.94 0.01 0.00 0.00 0.00 0.00 51.96 50.03 1x44 s ALA 36 Cb -0.00 -1.77 0.12 0.00 0.00 0.00 0.00 23.12 21.47 1x44 s ALA 36 CO 0.92 -1.26 0.17 1.21 0.00 0.00 0.00 175.76 176.80 1x44 s ASN 37 N -4.73 3.91 0.52 0.00 2.47 -1.26 -4.94 114.94 110.91 1x44 s ASN 37 Ca 0.65 -2.22 -0.14 0.00 0.42 0.00 0.00 52.86 51.56 1x44 s ASN 37 Cb -0.05 -1.04 -0.07 0.00 -1.45 0.00 0.00 41.25 38.64 1x44 s ASN 37 CO 0.42 -0.33 0.97 0.68 -3.72 0.00 0.00 177.10 175.12 1x44 s VAL 38 N 0.86 4.61 -0.31 -5.21 -7.23 -1.26 -4.77 120.40 107.09 1x44 s VAL 38 Ca 0.14 1.06 -0.05 0.00 -1.81 0.00 0.00 61.98 61.33 1x44 s VAL 38 Cb -0.21 -3.76 0.04 0.00 0.56 0.00 0.00 36.38 33.01 1x44 s VAL 38 CO -0.10 -0.77 0.05 -0.54 -0.31 0.00 0.00 175.10 173.44 1x44 s LYS 39 N -4.29 2.64 -0.07 4.82 1.02 -0.01 -4.91 119.74 118.94 1x44 s LYS 39 Ca 0.57 -1.14 -0.22 0.00 0.02 0.00 0.00 55.97 55.20 1x44 s LYS 39 Cb -0.10 -3.32 -0.04 0.00 -0.52 0.00 0.00 37.83 33.85 1x44 s LYS 39 CO 0.36 -0.60 0.64 -1.58 -0.92 0.00 0.00 175.35 173.25 1x44 s TRP 40 N 1.36 3.57 -0.03 3.18 0.52 -1.26 0.60 118.94 126.88 1x44 s TRP 40 Ca -0.02 1.15 0.05 0.00 0.02 0.00 0.00 56.10 57.30 1x44 s TRP 40 Cb -0.19 -2.73 -0.01 0.00 -1.15 0.00 0.00 33.47 29.39 1x44 s TRP 40 CO 0.01 0.13 -0.18 -0.06 0.02 0.00 0.00 176.95 176.87 1x44 s PHE 41 N 0.68 1.68 -0.48 -1.98 0.40 0.15 -2.11 117.98 116.33 1x44 s PHE 41 Ca 0.34 -0.38 -0.11 0.00 -0.60 0.00 0.00 56.93 56.18 1x44 s PHE 41 Cb -0.17 -1.10 0.12 0.00 0.51 0.00 0.00 43.02 42.37 1x44 s PHE 41 CO 0.16 -0.08 0.37 0.21 0.70 0.00 0.00 175.22 176.58 1x44 s LYS 42 N -0.25 2.63 -1.13 0.44 2.20 0.20 -0.78 119.74 123.04 1x44 s LYS 42 Ca 0.03 -1.70 -0.01 0.00 -0.36 0.00 0.00 55.97 53.93 1x44 s LYS 42 Cb -0.09 -4.00 0.00 0.00 -1.51 0.00 0.00 37.83 32.23 1x44 s LYS 42 CO 0.00 -1.19 0.07 0.09 -0.36 0.00 0.00 175.35 173.96 1x44 n ASN 43 N 5.00 -4.25 0.00 1.43 4.13 -0.86 -2.37 115.26 118.34 1x44 n ASN 43 Ca -0.10 -0.04 0.00 0.00 1.68 0.00 0.00 54.58 56.12 1x44 n ASN 43 Cb 0.41 -3.38 0.00 0.00 -1.54 0.00 0.00 39.78 35.27 1x44 n ASN 43 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1x44 n GLY 44 N -1.06 3.23 3.83 7.41 0.00 -1.26 -5.05 105.19 112.29 1x44 n GLY 44 Ca -0.15 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.55 1x44 n GLY 44 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1x44 s GLU 45 N -0.52 4.14 -0.10 1.61 2.02 -1.00 -4.98 118.70 119.87 1x44 s GLU 45 Ca 0.00 1.03 -0.21 0.00 0.02 0.00 0.00 54.97 55.80 1x44 s GLU 45 Cb 0.00 -2.20 -0.04 0.00 0.10 0.00 0.00 34.13 32.00 1x44 s GLU 45 CO 0.00 -0.07 0.62 -2.00 0.02 0.00 0.00 175.26 173.83 1x44 s GLU 46 N -3.38 4.38 0.09 1.61 2.12 -1.26 0.58 118.70 122.84 1x44 s GLU 46 Ca 0.60 0.72 -0.27 0.00 0.36 0.00 0.00 54.97 56.38 1x44 s GLU 46 Cb -0.09 -3.46 -0.06 0.00 0.26 0.00 0.00 34.13 30.78 1x44 s GLU 46 CO 0.18 0.06 0.84 0.42 -0.54 0.00 0.00 175.26 176.22 1x44 s ILE 47 N 0.88 4.57 -0.51 -3.70 1.01 -0.89 -4.89 121.20 117.66 1x44 s ILE 47 Ca 0.33 1.82 0.04 0.00 0.00 0.00 0.00 60.65 62.83 1x44 s ILE 47 Cb -0.17 -4.20 0.13 0.00 0.01 0.00 0.00 42.46 38.23 1x44 s ILE 47 CO 0.15 0.38 0.26 -0.63 0.00 0.00 0.00 174.94 175.09 1x44 s ILE 48 N -0.25 2.49 0.82 2.92 -1.09 -1.26 -4.89 121.20 119.95 1x44 s ILE 48 Ca 0.41 -3.26 -0.14 0.00 -2.23 0.00 0.00 60.65 55.43 1x44 s ILE 48 Cb -0.22 -2.73 0.20 0.00 -1.58 0.00 0.00 42.46 38.13 1x44 s ILE 48 CO 0.26 -0.81 0.73 -0.81 -1.23 0.00 0.00 174.94 173.08 1x44 n PRO 49 N 3.15 -2.44 -2.86 2.79 -0.04 -1.26 -4.69 135.00 129.64 1x44 n PRO 49 Ca 0.05 -1.16 0.00 0.00 -0.04 0.00 0.00 63.50 62.35 1x44 n PRO 49 Cb 0.32 -1.09 0.00 0.00 -0.04 0.00 0.00 33.50 32.69 1x44 n PRO 49 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1x44 n GLY 50 N -2.36 -1.19 0.00 0.55 0.00 -1.24 -4.70 105.19 96.25 1x44 n GLY 50 Ca 0.10 -1.46 0.08 0.00 0.00 0.00 0.00 46.02 44.74 1x44 n GLY 50 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x44 n PRO 51 N -0.56 0.42 0.00 1.61 -0.04 -1.26 -3.30 135.00 131.88 1x44 n PRO 51 Ca 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 63.50 63.49 1x44 n PRO 51 Cb 0.00 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 31.96 1x44 n PRO 51 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1x44 n LYS 52 N -1.07 0.92 -0.83 0.54 5.02 -1.26 -5.09 118.16 116.39 1x44 n LYS 52 Ca 0.11 0.00 -0.33 0.00 -2.02 0.00 0.00 58.31 56.06 1x44 n LYS 52 Cb 0.07 -0.73 0.11 0.00 -0.02 0.00 0.00 35.03 34.45 1x44 n LYS 52 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1x44 n SER 53 N -1.59 -2.80 0.10 4.39 2.88 -1.21 -4.90 113.62 110.49 1x44 n SER 53 Ca 0.00 0.29 0.12 0.00 -1.33 0.00 0.00 58.87 57.95 1x44 n SER 53 Cb 0.23 -1.12 0.12 0.00 -0.75 0.00 0.00 64.21 62.70 1x44 n SER 53 CO 0.00 0.00 0.00 0.03 -1.23 0.00 0.00 175.04 173.84 1x44 h ARG 54 N -1.47 0.00 -6.06 -1.46 3.08 -1.88 -3.43 114.38 103.16 1x44 h ARG 54 Ca -0.44 0.00 -0.65 0.00 0.07 0.00 0.00 59.98 58.96 1x44 h ARG 54 Cb 1.29 0.00 -0.10 0.00 0.08 0.00 0.00 29.97 31.24 1x44 h ARG 54 CO 0.32 0.00 -0.59 0.71 -1.07 0.00 0.00 179.97 179.35 1x44 s TYR 55 N -3.24 3.25 -0.20 3.04 1.51 -1.26 -2.89 117.35 117.55 1x44 s TYR 55 Ca 0.04 0.16 -0.03 0.00 -1.01 0.00 0.00 57.07 56.23 1x44 s TYR 55 Cb 0.11 -1.70 0.07 0.00 -0.11 0.00 0.00 41.96 40.32 1x44 s TYR 55 CO 0.73 0.54 0.07 1.03 -1.11 0.00 0.00 175.55 176.81 1x44 s ARG 56 N -1.91 0.43 -0.25 -0.62 0.52 -1.02 -3.66 118.95 112.44 1x44 s ARG 56 Ca 0.25 -0.38 -0.19 0.00 -0.52 0.00 0.00 55.73 54.89 1x44 s ARG 56 Cb -0.12 -1.92 -0.03 0.00 0.52 0.00 0.00 34.95 33.40 1x44 s ARG 56 CO 0.16 -0.71 0.56 0.42 0.02 0.00 0.00 175.30 175.74 1x44 s ILE 57 N 1.95 5.05 0.00 1.52 1.01 -1.26 -2.83 121.20 126.64 1x44 s ILE 57 Ca 0.02 0.98 0.07 0.00 0.00 0.00 0.00 60.65 61.72 1x44 s ILE 57 Cb -0.17 -3.87 -0.02 0.00 0.01 0.00 0.00 42.46 38.42 1x44 s ILE 57 CO -0.12 0.08 -0.21 -0.60 0.00 0.00 0.00 174.94 174.09 1x44 s ARG 58 N 2.25 1.63 -0.15 2.79 3.52 -1.04 -5.03 118.95 122.92 1x44 s ARG 58 Ca 0.23 -0.82 -0.00 0.00 -0.13 0.00 0.00 55.73 55.01 1x44 s ARG 58 Cb -0.16 -1.63 -0.01 0.00 -1.56 0.00 0.00 34.95 31.59 1x44 s ARG 58 CO 0.09 0.44 -0.14 0.54 -0.81 0.00 0.00 175.30 175.42 1x44 s VAL 59 N -0.59 2.87 -0.18 7.11 0.11 -1.26 -1.56 120.40 126.90 1x44 s VAL 59 Ca 0.08 -0.71 -0.01 0.00 -2.93 0.00 0.00 61.98 58.41 1x44 s VAL 59 Cb -0.08 -2.21 0.05 0.00 -1.53 0.00 0.00 36.38 32.60 1x44 s VAL 59 CO 0.00 0.51 -0.03 -1.61 -3.33 0.00 0.00 175.10 170.65 1x44 s GLU 60 N 0.65 1.21 5.14 1.54 0.41 -0.35 -5.03 118.70 122.28 1x44 s GLU 60 Ca -0.07 -0.53 0.00 0.00 -0.41 0.00 0.00 54.97 53.96 1x44 s GLU 60 Cb -0.16 -2.05 0.00 0.00 -1.78 0.00 0.00 34.13 30.14 1x44 s GLU 60 CO 0.02 -0.50 0.00 0.41 -0.49 0.00 0.00 175.26 174.70 1x44 n GLY 61 N 4.90 1.11 0.07 -1.39 0.00 -1.26 -0.76 105.19 107.86 1x44 n GLY 61 Ca -0.11 0.48 0.09 0.00 0.00 0.00 0.00 46.02 46.48 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 0.00 1.42 -4.15 1.61 5.02 -1.26 -0.13 118.16 120.67 1x44 n LYS 62 Ca 0.00 -2.48 -0.17 0.00 -2.02 0.00 0.00 58.31 53.64 1x44 n LYS 62 Cb 0.00 -1.45 -0.15 0.00 -0.02 0.00 0.00 35.03 33.41 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 -2.70 0.51 0.31 1.97 -2.85 0.06 -2.40 119.74 114.64 1x44 s LYS 63 Ca 0.29 -0.15 0.07 0.00 -1.00 0.00 0.00 55.97 55.18 1x44 s LYS 63 Cb 0.25 -0.52 -0.02 0.00 -2.06 0.00 0.00 37.83 35.48 1x44 s LYS 63 CO 0.03 0.05 0.36 -1.01 0.10 0.00 0.00 175.35 174.87 1x44 s HIS 64 N 0.22 3.11 -0.15 1.78 3.76 0.90 -1.21 115.29 123.69 1x44 s HIS 64 Ca -0.02 -0.19 -0.04 0.00 -0.15 0.00 0.00 55.06 54.65 1x44 s HIS 64 Cb -0.06 -1.78 0.07 0.00 1.11 0.00 0.00 32.58 31.93 1x44 s HIS 64 CO -0.00 0.20 0.24 0.42 -0.85 0.00 0.00 174.74 174.75 1x44 s ILE 65 N -2.17 -0.38 -0.44 0.60 1.09 -0.60 -1.43 121.20 117.86 1x44 s ILE 65 Ca 0.40 0.16 -0.13 0.00 -1.10 0.00 0.00 60.65 59.98 1x44 s ILE 65 Cb -0.08 -0.51 0.07 0.00 -1.06 0.00 0.00 42.46 40.88 1x44 s ILE 65 CO 0.28 0.02 0.33 -0.22 -0.10 0.00 0.00 174.94 175.25 1x44 s LEU 66 N 2.38 5.37 -0.02 2.97 2.96 0.24 -2.50 118.68 130.07 1x44 s LEU 66 Ca 0.04 -1.34 -0.11 0.00 -0.22 0.00 0.00 54.13 52.49 1x44 s LEU 66 Cb -0.13 -2.10 -0.05 0.00 0.50 0.00 0.00 46.19 44.40 1x44 s LEU 66 CO -0.10 -0.58 0.32 -0.51 -1.32 0.00 0.00 176.35 174.17 1x44 s ILE 67 N 1.56 5.19 -0.29 6.68 -1.16 -1.13 -1.38 121.20 130.68 1x44 s ILE 67 Ca 0.04 0.55 0.01 0.00 -0.51 0.00 0.00 60.65 60.74 1x44 s ILE 67 Cb -0.23 -3.61 0.08 0.00 0.61 0.00 0.00 42.46 39.31 1x44 s ILE 67 CO 0.05 0.53 0.01 -0.63 -2.81 0.00 0.00 174.94 172.09 1x44 s ILE 68 N -1.13 1.62 -0.56 2.00 1.01 0.25 -2.45 121.20 121.95 1x44 s ILE 68 Ca 0.23 -1.62 -0.27 0.00 0.00 0.00 0.00 60.65 58.99 1x44 s ILE 68 Cb -0.15 -2.05 -0.00 0.00 0.01 0.00 0.00 42.46 40.27 1x44 s ILE 68 CO 0.12 -0.39 1.64 -1.61 0.00 0.00 0.00 174.94 174.70 1x44 s GLU 69 N 1.29 3.03 0.00 2.79 2.02 -1.14 -2.74 118.70 123.94 1x44 s GLU 69 Ca 0.03 0.60 0.00 0.00 0.02 0.00 0.00 54.97 55.62 1x44 s GLU 69 Cb -0.19 -4.24 0.00 0.00 0.10 0.00 0.00 34.13 29.80 1x44 s GLU 69 CO -0.11 -2.26 0.00 0.41 0.02 0.00 0.00 175.26 173.32 1x44 n GLY 70 N 5.47 -0.48 3.45 -1.39 0.00 -1.21 -4.97 105.19 106.05 1x44 n GLY 70 Ca 0.16 -0.43 -0.44 0.00 0.00 0.00 0.00 46.02 45.31 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 -0.31 3.38 0.52 4.61 0.00 0.77 -4.76 121.76 125.97 1x44 s ALA 71 Ca 0.00 -2.73 -0.06 0.00 0.00 0.00 0.00 51.96 49.16 1x44 s ALA 71 Cb 0.00 -4.02 -0.03 0.00 0.00 0.00 0.00 23.12 19.07 1x44 s ALA 71 CO 0.00 -2.94 0.85 0.99 0.00 0.00 0.00 175.76 174.65 1x44 s THR 72 N 2.67 4.68 0.27 0.00 2.01 -1.26 -1.40 115.64 122.61 1x44 s THR 72 Ca 0.31 0.29 -0.01 0.00 0.31 0.00 0.00 61.69 62.59 1x44 s THR 72 Cb -0.06 -3.80 0.38 0.00 0.01 0.00 0.00 72.50 69.03 1x44 s THR 72 CO -0.08 -0.85 1.39 0.29 -0.69 0.00 0.00 174.62 174.68 1x44 n LYS 73 N -2.40 -0.07 -0.09 4.92 4.76 -1.26 0.12 118.16 124.14 1x44 n LYS 73 Ca 0.02 1.34 -0.09 0.00 -2.87 0.00 0.00 58.31 56.72 1x44 n LYS 73 Cb 0.55 -2.10 -0.01 0.00 -1.84 0.00 0.00 35.03 31.64 1x44 n LYS 73 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1x44 h ALA 74 N 1.77 0.39 -1.00 7.82 0.00 -1.95 -2.40 119.26 123.89 1x44 h ALA 74 Ca 0.50 -0.01 0.31 0.00 0.00 0.00 0.00 54.91 55.72 1x44 h ALA 74 Cb 0.97 -0.10 -0.15 0.00 0.00 0.00 0.00 17.79 18.52 1x44 h ALA 74 CO -0.86 -0.17 0.56 -0.44 0.00 0.00 0.00 179.25 178.34 1x44 h ASP 75 N 0.39 0.51 -0.64 0.00 5.19 0.55 -3.37 116.42 119.05 1x44 h ASP 75 Ca 0.12 0.19 -0.34 0.00 -0.62 0.00 0.00 57.03 56.38 1x44 h ASP 75 Cb -0.01 0.14 -0.04 0.00 0.18 0.00 0.00 39.33 39.59 1x44 h ASP 75 CO -0.05 -0.12 1.33 0.00 -3.12 0.00 0.00 179.24 177.28 1x44 n ALA 76 N -2.31 0.61 -2.88 3.45 0.00 -0.90 -4.83 120.51 113.65 1x44 n ALA 76 Ca 0.31 -0.88 -0.10 0.00 0.00 0.00 0.00 53.44 52.77 1x44 n ALA 76 Cb 0.96 -2.87 -0.07 0.00 0.00 0.00 0.00 19.45 17.47 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 10.08 0.22 -0.73 0.00 0.00 -1.15 -4.90 121.76 125.27 1x44 s ALA 77 Ca 1.11 -1.15 -0.27 0.00 0.00 0.00 0.00 51.96 51.66 1x44 s ALA 77 Cb -0.53 1.17 0.03 0.00 0.00 0.00 0.00 23.12 23.79 1x44 s ALA 77 CO 0.32 -0.78 1.26 -2.00 0.00 0.00 0.00 175.76 174.57 1x44 s GLU 78 N -4.01 3.19 -0.43 0.00 2.12 -1.26 -3.27 118.70 115.05 1x44 s GLU 78 Ca 0.28 -0.26 -0.24 0.00 0.36 0.00 0.00 54.97 55.10 1x44 s GLU 78 Cb 0.02 -4.18 0.02 0.00 0.26 0.00 0.00 34.13 30.25 1x44 s GLU 78 CO 0.10 -2.13 0.84 0.71 -0.54 0.00 0.00 175.26 174.25 1x44 s TYR 79 N 5.65 3.01 -0.07 5.30 1.51 -0.95 -2.03 117.35 129.76 1x44 s TYR 79 Ca 0.34 0.38 0.03 0.00 -1.01 0.00 0.00 57.07 56.81 1x44 s TYR 79 Cb -0.08 -3.70 -0.02 0.00 -0.11 0.00 0.00 41.96 38.05 1x44 s TYR 79 CO 0.15 -0.95 -0.15 -1.12 -1.11 0.00 0.00 175.55 172.37 1x44 s SER 80 N 2.09 3.95 0.37 2.29 0.01 0.04 -1.96 113.70 120.50 1x44 s SER 80 Ca 0.33 -0.26 0.07 0.00 1.31 0.00 0.00 55.95 57.40 1x44 s SER 80 Cb -0.12 -1.08 -0.00 0.00 0.21 0.00 0.00 66.02 65.03 1x44 s SER 80 CO 0.22 0.28 0.51 0.68 0.41 0.00 0.00 173.24 175.35 1x44 s VAL 81 N -0.36 3.75 -0.22 3.43 -7.23 0.33 0.34 120.40 120.44 1x44 s VAL 81 Ca 0.04 -0.96 -0.04 0.00 -1.81 0.00 0.00 61.98 59.20 1x44 s VAL 81 Cb -0.12 -3.29 0.11 0.00 0.56 0.00 0.00 36.38 33.64 1x44 s VAL 81 CO 0.02 -0.12 0.38 -0.32 -0.31 0.00 0.00 175.10 174.75 1x44 s MET 82 N -4.25 0.32 0.45 4.82 1.75 0.20 -2.42 119.30 120.17 1x44 s MET 82 Ca 0.48 0.70 0.06 0.00 -1.25 0.00 0.00 55.69 55.68 1x44 s MET 82 Cb -0.10 -0.21 0.06 0.00 2.84 0.00 0.00 34.83 37.43 1x44 s MET 82 CO 0.32 -0.49 0.50 0.25 -0.65 0.00 0.00 175.02 174.95 1x44 n THR 83 N 5.37 0.00 -0.30 10.11 -2.24 0.73 -0.83 114.28 127.12 1x44 n THR 83 Ca -0.05 -1.64 0.21 0.00 -2.27 0.00 0.00 64.05 60.29 1x44 n THR 83 Cb 0.50 -0.38 0.49 0.00 -2.10 0.00 0.00 70.33 68.84 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 0.34 0.59 -0.26 4.28 1.35 -1.86 -3.18 112.91 114.16 1x44 h THR 84 Ca -0.25 -0.15 -0.22 0.00 -0.55 0.00 0.00 66.41 65.25 1x44 h THR 84 Cb 1.01 0.12 -0.27 0.00 -1.73 0.00 0.00 68.15 67.27 1x44 h THR 84 CO 0.37 0.08 -0.71 0.61 -0.25 0.00 0.00 175.52 175.62 1x44 n GLY 85 N -1.48 1.83 3.38 5.82 0.00 -1.10 -4.50 105.19 109.15 1x44 n GLY 85 Ca 0.23 -0.63 -0.11 0.00 0.00 0.00 0.00 46.02 45.51 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 -2.41 -0.45 -0.18 -0.02 0.00 -0.13 -3.91 107.32 100.23 1x44 s GLY 86 Ca 0.19 0.23 -0.18 0.00 0.00 0.00 0.00 44.72 44.96 1x44 s GLY 86 CO -0.07 -0.06 0.50 -0.86 0.00 0.00 0.00 173.10 172.61 1x44 s GLN 87 N -3.78 0.61 0.09 2.90 0.00 -1.26 -0.19 119.66 118.03 1x44 s GLN 87 Ca 0.02 0.66 -0.02 0.00 -0.00 0.00 0.00 55.36 56.02 1x44 s GLN 87 Cb 0.00 0.29 -0.03 0.00 0.00 0.00 0.00 33.01 33.27 1x44 s GLN 87 CO -0.12 -0.08 0.05 0.45 0.00 0.00 0.00 175.29 175.58 1x44 s SER 88 N 0.17 0.36 -0.06 12.60 0.15 -1.02 -4.92 113.70 120.97 1x44 s SER 88 Ca -0.01 -1.02 -0.10 0.00 0.70 0.00 0.00 55.95 55.52 1x44 s SER 88 Cb -0.03 0.26 0.02 0.00 -1.71 0.00 0.00 66.02 64.56 1x44 s SER 88 CO 0.01 -0.68 0.25 -0.44 1.20 0.00 0.00 173.24 173.58 1x44 s SER 89 N -2.96 -0.20 0.04 5.45 0.01 -1.26 -0.51 113.70 114.27 1x44 s SER 89 Ca 0.13 0.28 -0.00 0.00 1.31 0.00 0.00 55.95 57.67 1x44 s SER 89 Cb 0.07 0.42 -0.03 0.00 0.21 0.00 0.00 66.02 66.69 1x44 s SER 89 CO -0.05 -0.22 -0.04 0.00 0.41 0.00 0.00 173.24 173.33 1x44 s ALA 90 N -0.49 0.40 -0.24 1.44 0.00 -0.83 -4.57 121.76 117.48 1x44 s ALA 90 Ca -0.06 -0.95 -0.07 0.00 0.00 0.00 0.00 51.96 50.88 1x44 s ALA 90 Cb -0.04 0.20 -0.03 0.00 0.00 0.00 0.00 23.12 23.26 1x44 s ALA 90 CO 0.01 -0.26 0.05 0.15 0.00 0.00 0.00 175.76 175.72 1x44 s LYS 91 N -2.81 3.66 -0.23 0.00 1.02 -1.26 -2.25 119.74 117.87 1x44 s LYS 91 Ca -0.03 -0.48 -0.02 0.00 0.02 0.00 0.00 55.97 55.46 1x44 s LYS 91 Cb -0.00 -3.27 0.01 0.00 -0.52 0.00 0.00 37.83 34.05 1x44 s LYS 91 CO -0.05 -0.12 -0.06 -1.17 -0.92 0.00 0.00 175.35 173.02 1x44 s LEU 92 N 1.42 3.00 -0.18 3.17 2.96 -1.20 -1.84 118.68 126.01 1x44 s LEU 92 Ca 0.05 -0.68 -0.03 0.00 -0.22 0.00 0.00 54.13 53.26 1x44 s LEU 92 Cb -0.15 -1.68 -0.01 0.00 0.50 0.00 0.00 46.19 44.85 1x44 s LEU 92 CO 0.03 -0.08 -0.06 -0.44 -1.32 0.00 0.00 176.35 174.48 1x44 s SER 93 N 1.38 4.37 -0.24 3.68 0.01 -1.03 -2.95 113.70 118.93 1x44 s SER 93 Ca 0.03 -0.31 -0.09 0.00 1.31 0.00 0.00 55.95 56.89 1x44 s SER 93 Cb -0.15 -1.72 -0.04 0.00 0.21 0.00 0.00 66.02 64.31 1x44 s SER 93 CO -0.05 0.07 0.11 -0.69 0.41 0.00 0.00 173.24 173.09 1x44 s VAL 94 N 0.95 4.88 0.28 3.43 1.01 -1.26 -2.44 120.40 127.26 1x44 s VAL 94 Ca -0.00 0.02 0.12 0.00 0.00 0.00 0.00 61.98 62.11 1x44 s VAL 94 Cb -0.15 -3.27 -0.05 0.00 0.00 0.00 0.00 36.38 32.91 1x44 s VAL 94 CO 0.00 0.35 -0.18 -1.81 0.00 0.00 0.00 175.10 173.47 1x44 s ASP 95 N 1.19 3.65 -0.37 3.32 1.11 -0.81 -4.77 116.67 119.99 1x44 s ASP 95 Ca 0.06 -1.02 -0.21 0.00 0.18 0.00 0.00 52.55 51.56 1x44 s ASP 95 Cb -0.14 -0.33 0.01 0.00 1.07 0.00 0.00 42.92 43.52 1x44 s ASP 95 CO 0.05 0.02 0.67 -0.76 1.18 0.00 0.00 175.17 176.33 1x44 s LEU 96 N -3.53 4.27 0.50 1.23 1.43 -1.26 -0.94 118.68 120.39 1x44 s LEU 96 Ca 0.30 0.09 -0.22 0.00 -1.03 0.00 0.00 54.13 53.28 1x44 s LEU 96 Cb -0.05 -2.82 -0.06 0.00 0.03 0.00 0.00 46.19 43.29 1x44 s LEU 96 CO 0.15 -0.66 1.18 -0.75 0.23 0.00 0.00 176.35 176.51 1x44 s LYS 97 N 2.82 3.52 0.34 1.70 2.20 -1.26 -4.99 119.74 124.06 1x44 s LYS 97 Ca 0.25 1.80 0.04 0.00 -0.36 0.00 0.00 55.97 57.70 1x44 s LYS 97 Cb -0.14 -2.25 -0.03 0.00 -1.51 0.00 0.00 37.83 33.89 1x44 s LYS 97 CO 0.16 -0.76 0.17 0.45 -0.36 0.00 0.00 175.35 175.02 1x44 s SER 98 N -1.42 1.89 0.06 1.43 0.15 -1.26 -5.07 113.70 109.48 1x44 s SER 98 Ca 0.68 -1.62 0.09 0.00 0.70 0.00 0.00 55.95 55.80 1x44 s SER 98 Cb -0.29 0.44 -0.03 0.00 -1.71 0.00 0.00 66.02 64.43 1x44 s SER 98 CO 0.34 -0.93 -0.25 -0.83 1.20 0.00 0.00 173.24 172.78 1x44 s GLY 99 N -3.43 1.48 -0.89 9.45 0.00 -1.26 -5.06 107.32 107.61 1x44 s GLY 99 Ca 0.34 -1.30 -0.25 0.00 0.00 0.00 0.00 44.72 43.51 1x44 s GLY 99 CO 0.19 -1.20 1.94 2.56 0.00 0.00 0.00 173.10 176.59 1x44 s PRO 100 N -1.46 2.56 0.33 2.90 0.04 -1.26 -4.94 135.00 133.18 1x44 s PRO 100 Ca 0.13 -0.26 0.10 0.00 0.04 0.00 0.00 61.00 61.01 1x44 s PRO 100 Cb -0.10 -5.04 -0.06 0.00 0.04 0.00 0.00 34.50 29.34 1x44 s PRO 100 CO 0.04 -3.35 -0.11 0.45 0.04 0.00 0.00 177.00 174.07 1x44 s SER 101 N 8.02 3.69 -0.19 6.66 0.15 -1.26 -5.13 113.70 125.64 1x44 s SER 101 Ca 0.70 -1.17 0.01 0.00 0.70 0.00 0.00 55.95 56.19 1x44 s SER 101 Cb -0.07 -0.34 0.03 0.00 -1.71 0.00 0.00 66.02 63.93 1x44 s SER 101 CO 0.00 -0.16 -0.18 -0.44 1.20 0.00 0.00 173.24 173.66 1x44 s SER 102 N -3.59 3.25 0.00 5.45 0.01 -1.26 -5.31 113.70 112.26 1x44 s SER 102 Ca 0.32 -0.73 0.00 0.00 1.31 0.00 0.00 55.95 56.85 1x44 s SER 102 Cb 0.01 -1.45 0.00 0.00 0.21 0.00 0.00 66.02 64.79 1x44 s SER 102 CO 0.16 -0.03 0.00 0.61 0.41 0.00 0.00 173.24 174.39