#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 6.67 -0.36 1.61 0.15 -1.26 -4.92 113.70 115.60 1x44 s SER 2 Ca 0.00 -2.13 -0.00 0.00 0.70 0.00 0.00 55.95 54.52 1x44 s SER 2 Cb 0.00 -2.41 0.12 0.00 -1.71 0.00 0.00 66.02 62.02 1x44 s SER 2 CO 0.00 -1.05 0.17 -0.55 1.20 0.00 0.00 173.24 173.01 1x44 s SER 3 N 3.61 3.59 0.04 5.45 0.15 -1.26 -5.12 113.70 120.16 1x44 s SER 3 Ca 0.34 -2.02 -0.02 0.00 0.70 0.00 0.00 55.95 54.96 1x44 s SER 3 Cb -0.04 -0.73 -0.03 0.00 -1.71 0.00 0.00 66.02 63.51 1x44 s SER 3 CO -0.08 -0.35 -0.01 -0.83 1.20 0.00 0.00 173.24 173.17 1x44 s GLY 4 N 1.17 0.35 0.77 9.45 0.00 -1.26 -5.14 107.32 112.67 1x44 s GLY 4 Ca 0.14 -0.93 -0.16 0.00 0.00 0.00 0.00 44.72 43.77 1x44 s GLY 4 CO -0.13 -1.04 -0.54 -1.14 0.00 0.00 0.00 173.10 170.25 1x44 n SER 5 N 0.59 -4.81 0.00 1.64 3.41 -1.26 -4.88 113.62 108.32 1x44 n SER 5 Ca -0.17 0.29 0.00 0.00 -0.26 0.00 0.00 58.87 58.73 1x44 n SER 5 Cb 0.59 -0.71 0.00 0.00 -0.26 0.00 0.00 64.21 63.83 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 2.89 0.00 -3.20 4.04 2.88 -1.26 -4.74 113.62 114.23 1x44 n SER 6 Ca 0.01 0.77 -0.24 0.00 -1.33 0.00 0.00 58.87 58.07 1x44 n SER 6 Cb 0.48 -0.27 0.23 0.00 -0.75 0.00 0.00 64.21 63.91 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 -0.85 -3.74 3.63 0.46 0.00 -1.26 -5.03 105.19 98.40 1x44 n GLY 7 Ca 0.00 -1.31 -0.33 0.00 0.00 0.00 0.00 46.02 44.37 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 3.94 -0.08 -0.61 1.01 -1.26 -4.83 121.20 117.37 1x44 s ILE 8 Ca 0.54 -0.51 0.05 0.00 0.00 0.00 0.00 60.65 60.74 1x44 s ILE 8 Cb -0.09 -2.67 -0.00 0.00 0.01 0.00 0.00 42.46 39.70 1x44 s ILE 8 CO 0.45 0.51 -0.24 -0.04 0.00 0.00 0.00 174.94 175.62 1x44 s MET 9 N -1.11 2.85 -0.69 2.79 -1.94 -1.26 -2.12 119.30 117.82 1x44 s MET 9 Ca 0.15 -0.89 -0.27 0.00 -1.71 0.00 0.00 55.69 52.98 1x44 s MET 9 Cb -0.11 -2.25 0.01 0.00 2.01 0.00 0.00 34.83 34.48 1x44 s MET 9 CO 0.05 0.26 1.57 0.08 -0.01 0.00 0.00 175.02 176.97 1x44 s VAL 10 N 0.13 3.55 0.11 -6.03 1.01 -1.26 -0.35 120.40 117.56 1x44 s VAL 10 Ca -0.12 0.26 -0.17 0.00 0.00 0.00 0.00 61.98 61.94 1x44 s VAL 10 Cb -0.16 -4.45 -0.04 0.00 0.00 0.00 0.00 36.38 31.72 1x44 s VAL 10 CO 0.07 -1.41 1.63 0.71 0.00 0.00 0.00 175.10 176.10 1x44 h THR 11 N 6.48 1.20 -3.61 3.92 1.35 -1.56 -3.40 112.91 117.29 1x44 h THR 11 Ca -0.25 -0.65 -0.68 0.00 -0.55 0.00 0.00 66.41 64.28 1x44 h THR 11 Cb 1.10 1.03 -0.28 0.00 -1.73 0.00 0.00 68.15 68.28 1x44 h THR 11 CO 1.25 0.22 -0.64 -0.75 -0.25 0.00 0.00 175.52 175.36 1x44 s LYS 12 N -5.42 2.94 0.31 4.72 2.20 -1.06 -4.97 119.74 118.46 1x44 s LYS 12 Ca -0.13 -0.95 -0.23 0.00 -0.36 0.00 0.00 55.97 54.30 1x44 s LYS 12 Cb 0.09 -3.33 -0.09 0.00 -1.51 0.00 0.00 37.83 32.98 1x44 s LYS 12 CO 0.74 -0.49 0.87 -0.65 -0.36 0.00 0.00 175.35 175.46 1x44 s GLN 13 N 1.45 4.40 0.68 4.03 -0.21 -1.26 -3.32 119.66 125.43 1x44 s GLN 13 Ca 0.01 1.12 -0.17 0.00 0.02 0.00 0.00 55.36 56.35 1x44 s GLN 13 Cb -0.18 -2.72 -0.03 0.00 1.00 0.00 0.00 33.01 31.09 1x44 s GLN 13 CO 0.02 0.26 0.83 1.28 -2.12 0.00 0.00 175.29 175.56 1x44 n LEU 14 N 0.39 2.76 -4.24 2.90 4.77 -1.26 -5.00 117.00 117.31 1x44 n LEU 14 Ca 0.01 0.69 -0.28 0.00 -0.03 0.00 0.00 56.01 56.40 1x44 n LEU 14 Cb 0.51 -1.34 -0.16 0.00 -2.33 0.00 0.00 43.42 40.10 1x44 n LEU 14 CO 0.43 -2.32 -0.54 -1.83 -1.33 0.00 0.00 177.39 171.80 1x44 s GLU 15 N -2.94 1.84 0.04 3.23 -1.05 -1.26 -4.81 118.70 113.74 1x44 s GLU 15 Ca 0.72 -0.79 -0.39 0.00 -0.15 0.00 0.00 54.97 54.37 1x44 s GLU 15 Cb -0.37 -1.75 -0.19 0.00 -0.44 0.00 0.00 34.13 31.38 1x44 s GLU 15 CO 0.51 0.46 1.17 -3.47 0.95 0.00 0.00 175.26 174.88 1x44 n ASP 16 N 2.58 0.62 -4.15 0.83 -0.08 -1.26 -4.77 116.55 110.31 1x44 n ASP 16 Ca -0.16 1.14 -0.29 0.00 -1.51 0.00 0.00 54.79 53.98 1x44 n ASP 16 Cb 0.52 -1.03 -0.17 0.00 2.34 0.00 0.00 41.12 42.79 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 0.17 1.66 -0.32 5.18 2.01 -0.83 -4.98 115.64 118.52 1x44 s THR 17 Ca 0.88 -0.81 0.01 0.00 0.31 0.00 0.00 61.69 62.08 1x44 s THR 17 Cb -1.14 -1.45 0.08 0.00 0.01 0.00 0.00 72.50 70.00 1x44 s THR 17 CO 0.53 0.47 0.02 -0.89 -0.69 0.00 0.00 174.62 174.06 1x44 s THR 18 N 0.30 2.59 0.40 -0.82 2.01 -1.26 -2.12 115.64 116.73 1x44 s THR 18 Ca -0.12 -1.88 0.08 0.00 0.31 0.00 0.00 61.69 60.07 1x44 s THR 18 Cb -0.15 -2.69 -0.06 0.00 0.01 0.00 0.00 72.50 69.61 1x44 s THR 18 CO 0.05 -0.35 0.13 0.00 -0.69 0.00 0.00 174.62 173.77 1x44 s ALA 19 N 1.08 3.47 0.64 7.40 0.00 -0.91 -5.00 121.76 128.44 1x44 s ALA 19 Ca 0.01 -2.09 0.02 0.00 0.00 0.00 0.00 51.96 49.90 1x44 s ALA 19 Cb -0.20 -0.34 0.10 0.00 0.00 0.00 0.00 23.12 22.68 1x44 s ALA 19 CO -0.05 -0.11 0.89 0.71 0.00 0.00 0.00 175.76 177.20 1x44 s TYR 20 N -2.59 1.82 0.07 0.00 2.02 -1.26 -1.15 117.35 116.27 1x44 s TYR 20 Ca 0.39 -0.34 -0.31 0.00 -0.37 0.00 0.00 57.07 56.44 1x44 s TYR 20 Cb 0.04 -2.74 -0.07 0.00 -0.40 0.00 0.00 41.96 38.79 1x44 s TYR 20 CO 0.22 -1.37 1.34 0.00 -1.57 0.00 0.00 175.55 174.16 1x44 n GLY 22 N 3.45 2.88 3.60 0.00 0.00 0.86 -4.88 105.19 111.10 1x44 n GLY 22 Ca 0.11 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.08 -0.05 -0.28 1.61 0.41 -1.03 -3.83 118.70 115.45 1x44 s GLU 23 Ca 0.00 0.75 -0.11 0.00 -0.41 0.00 0.00 54.97 55.20 1x44 s GLU 23 Cb 0.00 -1.66 -0.05 0.00 -1.78 0.00 0.00 34.13 30.64 1x44 s GLU 23 CO 0.00 -3.11 0.19 0.50 -0.49 0.00 0.00 175.26 172.35 1x44 s ARG 24 N -4.72 3.93 -0.05 1.61 3.52 -1.26 0.25 118.95 122.22 1x44 s ARG 24 Ca 0.67 -0.33 -0.13 0.00 -0.13 0.00 0.00 55.73 55.81 1x44 s ARG 24 Cb -0.21 -3.67 -0.05 0.00 -1.56 0.00 0.00 34.95 29.46 1x44 s ARG 24 CO 0.61 -0.19 0.32 0.08 -0.81 0.00 0.00 175.30 175.30 1x44 s VAL 25 N 1.76 5.19 -0.12 7.11 1.01 -1.09 -4.92 120.40 129.34 1x44 s VAL 25 Ca 0.07 0.64 -0.01 0.00 0.00 0.00 0.00 61.98 62.67 1x44 s VAL 25 Cb -0.16 -3.62 0.04 0.00 0.00 0.00 0.00 36.38 32.64 1x44 s VAL 25 CO 0.11 0.57 -0.02 -1.61 0.00 0.00 0.00 175.10 174.15 1x44 s GLU 26 N -0.88 1.01 -0.36 2.72 2.02 -1.26 -0.12 118.70 121.83 1x44 s GLU 26 Ca 0.21 -0.20 -0.08 0.00 0.02 0.00 0.00 54.97 54.91 1x44 s GLU 26 Cb -0.15 -1.54 0.04 0.00 0.10 0.00 0.00 34.13 32.58 1x44 s GLU 26 CO 0.10 -0.38 0.15 -0.51 0.02 0.00 0.00 175.26 174.64 1x44 s LEU 27 N 1.82 4.54 0.10 1.80 1.43 -0.54 -4.93 118.68 122.90 1x44 s LEU 27 Ca 0.03 -1.11 -0.01 0.00 -1.03 0.00 0.00 54.13 52.01 1x44 s LEU 27 Cb -0.14 -1.94 -0.04 0.00 0.03 0.00 0.00 46.19 44.10 1x44 s LEU 27 CO -0.07 -0.36 0.26 -0.70 0.23 0.00 0.00 176.35 175.71 1x44 s GLU 28 N 1.46 3.48 0.18 1.70 2.12 -1.26 -0.46 118.70 125.92 1x44 s GLU 28 Ca 0.00 -0.39 -0.23 0.00 0.36 0.00 0.00 54.97 54.71 1x44 s GLU 28 Cb -0.20 -2.98 0.05 0.00 0.26 0.00 0.00 34.13 31.27 1x44 s GLU 28 CO 0.04 0.56 0.74 0.00 -0.54 0.00 0.00 175.26 176.06 1x44 s GLU 30 N -3.66 0.83 0.35 0.00 2.02 -1.21 -0.40 118.70 116.63 1x44 s GLU 30 Ca 0.07 -0.99 0.01 0.00 0.02 0.00 0.00 54.97 54.09 1x44 s GLU 30 Cb -0.03 -0.81 -0.01 0.00 0.10 0.00 0.00 34.13 33.39 1x44 s GLU 30 CO -0.02 0.17 0.05 1.33 0.02 0.00 0.00 175.26 176.81 1x44 n VAL 31 N 1.17 0.00 0.06 2.63 0.24 -0.54 -1.71 118.33 120.18 1x44 n VAL 31 Ca -0.20 -1.81 -0.17 0.00 -2.04 0.00 0.00 64.34 60.12 1x44 n VAL 31 Cb 0.55 0.50 -0.14 0.00 -1.47 0.00 0.00 33.84 33.27 1x44 n VAL 31 CO 0.00 0.00 0.00 -1.28 -2.14 0.00 0.00 176.83 173.41 1x44 h SER 32 N 1.07 0.39 -2.41 -1.34 0.87 -1.01 -3.41 113.55 107.71 1x44 h SER 32 Ca -0.28 -0.56 -0.45 0.00 -1.23 0.00 0.00 61.79 59.27 1x44 h SER 32 Cb 0.94 -0.13 0.02 0.00 -0.44 0.00 0.00 62.40 62.80 1x44 h SER 32 CO 0.46 1.47 -0.19 -1.61 -0.53 0.00 0.00 176.83 176.43 1x44 s GLU 33 N -2.61 3.10 0.31 2.24 2.02 -1.26 -4.97 118.70 117.53 1x44 s GLU 33 Ca -0.10 -0.67 0.05 0.00 0.02 0.00 0.00 54.97 54.28 1x44 s GLU 33 Cb 0.07 -2.66 -0.02 0.00 0.10 0.00 0.00 34.13 31.62 1x44 s GLU 33 CO 0.85 -0.13 0.45 0.34 0.02 0.00 0.00 175.26 176.78 1x44 s ASP 34 N -4.19 6.10 -1.35 -0.19 -1.08 -1.26 -4.43 116.67 110.26 1x44 s ASP 34 Ca 0.47 -0.04 -0.17 0.00 -0.52 0.00 0.00 52.55 52.29 1x44 s ASP 34 Cb -0.10 -1.51 0.17 0.00 -1.46 0.00 0.00 42.92 40.02 1x44 s ASP 34 CO 0.35 -0.31 0.43 -0.67 0.52 0.00 0.00 175.17 175.49 1x44 n ASP 35 N -1.59 -1.32 -4.09 -0.34 2.03 0.66 -4.86 116.55 107.05 1x44 n ASP 35 Ca -0.03 -0.89 -0.30 0.00 0.52 0.00 0.00 54.79 54.09 1x44 n ASP 35 Cb 0.58 -1.15 0.20 0.00 -0.72 0.00 0.00 41.12 40.02 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 -2.61 1.73 -0.47 -1.67 0.00 -1.26 -5.05 121.76 112.41 1x44 s ALA 36 Ca 0.60 -1.07 0.03 0.00 0.00 0.00 0.00 51.96 51.51 1x44 s ALA 36 Cb -0.35 -2.83 0.15 0.00 0.00 0.00 0.00 23.12 20.09 1x44 s ALA 36 CO 0.74 -2.76 0.29 1.21 0.00 0.00 0.00 175.76 175.23 1x44 s ASN 37 N -4.53 3.51 0.67 0.00 2.47 -1.26 -5.01 114.94 110.78 1x44 s ASN 37 Ca 0.72 -2.86 -0.11 0.00 0.42 0.00 0.00 52.86 51.03 1x44 s ASN 37 Cb -0.06 -1.04 -0.01 0.00 -1.45 0.00 0.00 41.25 38.69 1x44 s ASN 37 CO 0.54 -0.23 1.05 0.68 -3.72 0.00 0.00 177.10 175.42 1x44 s VAL 38 N 0.05 4.24 -0.28 -5.21 -7.23 -1.26 -4.85 120.40 105.87 1x44 s VAL 38 Ca 0.21 0.73 -0.02 0.00 -1.81 0.00 0.00 61.98 61.09 1x44 s VAL 38 Cb -0.17 -3.60 0.04 0.00 0.56 0.00 0.00 36.38 33.21 1x44 s VAL 38 CO -0.05 -0.95 -0.02 -0.54 -0.31 0.00 0.00 175.10 173.22 1x44 s LYS 39 N -5.13 2.63 -0.12 4.82 1.02 0.72 -4.93 119.74 118.76 1x44 s LYS 39 Ca 0.57 -1.12 -0.22 0.00 0.02 0.00 0.00 55.97 55.21 1x44 s LYS 39 Cb -0.12 -3.10 -0.03 0.00 -0.52 0.00 0.00 37.83 34.05 1x44 s LYS 39 CO 0.54 -0.52 0.67 -1.58 -0.92 0.00 0.00 175.35 173.54 1x44 s TRP 40 N 1.29 3.50 -0.05 3.18 0.52 -1.26 0.54 118.94 126.66 1x44 s TRP 40 Ca -0.03 1.12 0.05 0.00 0.02 0.00 0.00 56.10 57.26 1x44 s TRP 40 Cb -0.18 -2.79 -0.01 0.00 -1.15 0.00 0.00 33.47 29.34 1x44 s TRP 40 CO -0.02 -0.00 -0.20 -0.06 0.02 0.00 0.00 176.95 176.68 1x44 s PHE 41 N 1.21 2.01 -0.50 -1.98 0.40 0.89 -2.14 117.98 117.87 1x44 s PHE 41 Ca 0.34 -0.59 -0.15 0.00 -0.60 0.00 0.00 56.93 55.92 1x44 s PHE 41 Cb -0.17 -1.34 0.10 0.00 0.51 0.00 0.00 43.02 42.13 1x44 s PHE 41 CO 0.14 -0.19 0.44 0.21 0.70 0.00 0.00 175.22 176.52 1x44 s LYS 42 N -0.03 2.95 -1.43 0.44 2.20 0.15 -0.78 119.74 123.23 1x44 s LYS 42 Ca -0.04 -1.55 -0.01 0.00 -0.36 0.00 0.00 55.97 54.01 1x44 s LYS 42 Cb -0.13 -4.19 0.00 0.00 -1.51 0.00 0.00 37.83 32.00 1x44 s LYS 42 CO 0.03 -1.18 0.09 0.09 -0.36 0.00 0.00 175.35 174.02 1x44 n ASN 43 N 5.20 -5.08 0.00 1.43 3.02 0.19 -1.97 115.26 118.06 1x44 n ASN 43 Ca -0.13 -0.06 0.00 0.00 -0.03 0.00 0.00 54.58 54.36 1x44 n ASN 43 Cb 0.42 -4.12 0.00 0.00 -0.61 0.00 0.00 39.78 35.46 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 -1.09 3.13 3.80 7.41 0.00 -1.26 -5.04 105.19 112.13 1x44 n GLY 44 Ca -0.18 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.46 4.14 -0.10 1.61 -1.05 -0.83 -4.98 118.70 117.03 1x44 s GLU 45 Ca 0.00 1.34 -0.23 0.00 -0.15 0.00 0.00 54.97 55.93 1x44 s GLU 45 Cb 0.00 -2.35 -0.03 0.00 -0.44 0.00 0.00 34.13 31.30 1x44 s GLU 45 CO 0.00 -0.13 0.67 -2.00 0.95 0.00 0.00 175.26 174.75 1x44 s GLU 46 N -2.83 4.38 0.21 -4.83 2.12 -1.26 0.30 118.70 116.79 1x44 s GLU 46 Ca 0.61 0.80 -0.24 0.00 0.36 0.00 0.00 54.97 56.50 1x44 s GLU 46 Cb -0.16 -3.48 -0.08 0.00 0.26 0.00 0.00 34.13 30.67 1x44 s GLU 46 CO 0.21 -0.01 0.79 0.42 -0.54 0.00 0.00 175.26 176.13 1x44 s ILE 47 N 1.07 4.41 -0.41 -3.70 1.01 -0.91 -4.90 121.20 117.77 1x44 s ILE 47 Ca 0.35 1.58 0.01 0.00 0.00 0.00 0.00 60.65 62.60 1x44 s ILE 47 Cb -0.17 -4.03 0.14 0.00 0.01 0.00 0.00 42.46 38.41 1x44 s ILE 47 CO 0.15 0.36 0.23 -0.63 0.00 0.00 0.00 174.94 175.06 1x44 s ILE 48 N -1.35 0.99 0.00 2.92 1.09 -1.26 -4.89 121.20 118.71 1x44 s ILE 48 Ca 0.40 -2.30 0.00 0.00 -1.10 0.00 0.00 60.65 57.65 1x44 s ILE 48 Cb -0.20 -1.70 0.00 0.00 -1.06 0.00 0.00 42.46 39.50 1x44 s ILE 48 CO 0.24 -0.93 0.00 -0.81 -0.10 0.00 0.00 174.94 173.34 1x44 n PRO 49 N 3.68 -0.05 -1.81 2.79 -0.04 -1.26 -4.90 135.00 133.39 1x44 n PRO 49 Ca 0.10 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.56 1x44 n PRO 49 Cb 0.36 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.82 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 2.44 -0.02 0.26 0.55 0.00 -1.26 -4.83 105.19 102.33 1x44 n GLY 50 Ca 0.00 -1.59 0.17 0.00 0.00 0.00 0.00 46.02 44.60 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 3.67 0.00 -1.36 1.61 0.13 -1.97 -3.22 132.00 130.87 1x44 h PRO 51 Ca 0.00 0.00 -0.47 0.00 -0.87 0.00 0.00 66.00 64.66 1x44 h PRO 51 Cb 0.00 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 30.72 1x44 h PRO 51 CO 0.00 0.00 -0.99 1.63 -0.23 0.00 0.00 178.00 178.41 1x44 n LYS 52 N -2.96 2.10 -4.44 0.86 4.76 -1.26 -5.08 118.16 112.14 1x44 n LYS 52 Ca 0.01 -3.83 -0.21 0.00 -2.87 0.00 0.00 58.31 51.41 1x44 n LYS 52 Cb 0.28 -1.71 -0.11 0.00 -1.84 0.00 0.00 35.03 31.65 1x44 n LYS 52 CO 0.00 0.00 0.00 -1.12 -1.37 0.00 0.00 177.40 174.91 1x44 s SER 53 N -3.24 2.35 -0.15 4.39 0.01 -1.22 -5.07 113.70 110.77 1x44 s SER 53 Ca 0.37 -1.36 -0.07 0.00 1.31 0.00 0.00 55.95 56.21 1x44 s SER 53 Cb 0.42 -0.08 -0.24 0.00 0.21 0.00 0.00 66.02 66.32 1x44 s SER 53 CO -0.07 -0.59 0.26 -1.14 0.41 0.00 0.00 173.24 172.12 1x44 n ARG 54 N -0.66 0.73 -2.99 12.44 0.63 -1.26 -4.86 116.66 120.69 1x44 n ARG 54 Ca -0.03 0.27 -0.39 0.00 -0.92 0.00 0.00 57.85 56.78 1x44 n ARG 54 Cb 0.66 -1.68 -0.06 0.00 0.45 0.00 0.00 32.46 31.83 1x44 n ARG 54 CO 0.00 0.00 0.00 0.71 -2.51 0.00 0.00 177.63 175.83 1x44 s TYR 55 N -2.54 3.88 -0.25 -0.14 1.51 -1.26 -3.02 117.35 115.53 1x44 s TYR 55 Ca -0.25 1.61 -0.01 0.00 -1.01 0.00 0.00 57.07 57.41 1x44 s TYR 55 Cb 0.07 -2.77 0.07 0.00 -0.11 0.00 0.00 41.96 39.22 1x44 s TYR 55 CO 0.73 0.48 0.03 1.03 -1.11 0.00 0.00 175.55 176.71 1x44 s ARG 56 N -0.98 0.97 -0.21 -0.62 0.52 -0.98 -4.34 118.95 113.31 1x44 s ARG 56 Ca 0.36 -0.83 -0.25 0.00 -0.52 0.00 0.00 55.73 54.49 1x44 s ARG 56 Cb -0.23 -2.25 -0.01 0.00 0.52 0.00 0.00 34.95 32.99 1x44 s ARG 56 CO 0.26 -0.74 0.86 0.42 0.02 0.00 0.00 175.30 176.11 1x44 s ILE 57 N 1.62 4.84 -0.05 1.52 1.01 -1.26 -2.81 121.20 126.07 1x44 s ILE 57 Ca 0.01 1.65 0.05 0.00 0.00 0.00 0.00 60.65 62.36 1x44 s ILE 57 Cb -0.18 -4.15 -0.02 0.00 0.01 0.00 0.00 42.46 38.12 1x44 s ILE 57 CO -0.13 -0.04 -0.18 -0.60 0.00 0.00 0.00 174.94 173.99 1x44 s ARG 58 N 2.58 2.44 -0.20 2.79 3.52 -0.91 -5.00 118.95 124.16 1x44 s ARG 58 Ca 0.37 -0.77 -0.03 0.00 -0.13 0.00 0.00 55.73 55.18 1x44 s ARG 58 Cb -0.16 -2.29 -0.01 0.00 -1.56 0.00 0.00 34.95 30.94 1x44 s ARG 58 CO 0.09 0.58 -0.08 0.08 -0.81 0.00 0.00 175.30 175.16 1x44 s VAL 59 N -0.62 3.18 -0.31 7.11 1.01 -1.26 -1.48 120.40 128.03 1x44 s VAL 59 Ca 0.09 -0.57 0.01 0.00 0.00 0.00 0.00 61.98 61.51 1x44 s VAL 59 Cb -0.11 -2.41 0.10 0.00 0.00 0.00 0.00 36.38 33.95 1x44 s VAL 59 CO 0.00 0.46 0.07 -1.61 0.00 0.00 0.00 175.10 174.03 1x44 s GLU 60 N 1.20 0.97 5.21 2.72 0.41 -0.08 -5.03 118.70 124.09 1x44 s GLU 60 Ca 0.02 -1.26 0.00 0.00 -0.41 0.00 0.00 54.97 53.32 1x44 s GLU 60 Cb -0.14 -2.36 0.00 0.00 -1.78 0.00 0.00 34.13 29.85 1x44 s GLU 60 CO -0.02 -0.94 0.00 0.41 -0.49 0.00 0.00 175.26 174.22 1x44 n GLY 61 N 4.68 0.96 0.48 -1.39 0.00 -1.26 -1.04 105.19 107.62 1x44 n GLY 61 Ca -0.01 0.46 0.07 0.00 0.00 0.00 0.00 46.02 46.53 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 1.66 -4.05 1.61 5.02 -1.26 -0.25 118.16 120.89 1x44 n LYS 62 Ca 0.00 -2.92 -0.14 0.00 -2.02 0.00 0.00 58.31 53.23 1x44 n LYS 62 Cb 0.00 -1.62 -0.14 0.00 -0.02 0.00 0.00 35.03 33.25 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 -3.03 0.26 0.20 1.97 -2.85 -0.20 -1.47 119.74 114.61 1x44 s LYS 63 Ca 0.37 -0.11 0.07 0.00 -1.00 0.00 0.00 55.97 55.29 1x44 s LYS 63 Cb 0.33 -0.26 -0.04 0.00 -2.06 0.00 0.00 37.83 35.81 1x44 s LYS 63 CO 0.00 0.07 0.10 -1.01 0.10 0.00 0.00 175.35 174.60 1x44 s HIS 64 N -0.05 3.00 -0.19 1.78 3.76 0.46 -0.91 115.29 123.14 1x44 s HIS 64 Ca 0.01 -0.10 -0.05 0.00 -0.15 0.00 0.00 55.06 54.78 1x44 s HIS 64 Cb -0.01 -1.41 0.07 0.00 1.11 0.00 0.00 32.58 32.33 1x44 s HIS 64 CO -0.00 0.53 0.10 0.42 -0.85 0.00 0.00 174.74 174.94 1x44 s ILE 65 N -1.90 -0.09 -0.57 0.60 1.09 -0.55 -1.11 121.20 118.67 1x44 s ILE 65 Ca 0.30 -0.28 -0.19 0.00 -1.10 0.00 0.00 60.65 59.39 1x44 s ILE 65 Cb -0.09 -0.65 0.09 0.00 -1.06 0.00 0.00 42.46 40.75 1x44 s ILE 65 CO 0.22 -0.37 0.69 -0.22 -0.10 0.00 0.00 174.94 175.16 1x44 s LEU 66 N 2.14 5.30 0.17 2.97 2.96 0.39 -2.14 118.68 130.46 1x44 s LEU 66 Ca 0.03 -1.33 -0.11 0.00 -0.22 0.00 0.00 54.13 52.50 1x44 s LEU 66 Cb -0.16 -2.33 -0.07 0.00 0.50 0.00 0.00 46.19 44.13 1x44 s LEU 66 CO -0.15 -1.07 0.52 -0.51 -1.32 0.00 0.00 176.35 173.82 1x44 s ILE 67 N 2.68 4.93 -0.20 6.68 -1.16 -1.12 -1.46 121.20 131.55 1x44 s ILE 67 Ca 0.12 0.61 0.00 0.00 -0.51 0.00 0.00 60.65 60.87 1x44 s ILE 67 Cb -0.23 -3.67 0.05 0.00 0.61 0.00 0.00 42.46 39.21 1x44 s ILE 67 CO 0.07 0.12 -0.08 -0.63 -2.81 0.00 0.00 174.94 171.62 1x44 s ILE 68 N -1.60 1.45 -0.47 2.00 1.01 0.83 -2.32 121.20 122.11 1x44 s ILE 68 Ca 0.41 -0.94 -0.29 0.00 0.00 0.00 0.00 60.65 59.83 1x44 s ILE 68 Cb -0.13 -1.60 0.02 0.00 0.01 0.00 0.00 42.46 40.75 1x44 s ILE 68 CO 0.20 0.09 1.33 -1.61 0.00 0.00 0.00 174.94 174.95 1x44 s GLU 69 N 1.47 3.55 -0.00 2.79 2.02 -1.17 -2.69 118.70 124.67 1x44 s GLU 69 Ca -0.02 0.70 -0.00 0.00 0.02 0.00 0.00 54.97 55.67 1x44 s GLU 69 Cb -0.17 -4.02 0.00 0.00 0.10 0.00 0.00 34.13 30.05 1x44 s GLU 69 CO -0.08 -1.61 0.00 0.41 0.02 0.00 0.00 175.26 174.01 1x44 n GLY 70 N 5.06 -2.17 3.45 -1.39 0.00 -1.23 -4.96 105.19 103.96 1x44 n GLY 70 Ca 0.14 -0.20 -0.43 0.00 0.00 0.00 0.00 46.02 45.53 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 -0.32 3.18 0.64 4.61 0.00 0.14 -4.74 121.76 125.26 1x44 s ALA 71 Ca 0.00 -2.13 0.01 0.00 0.00 0.00 0.00 51.96 49.84 1x44 s ALA 71 Cb -0.00 -3.93 0.09 0.00 0.00 0.00 0.00 23.12 19.28 1x44 s ALA 71 CO 0.01 -2.86 0.89 0.99 0.00 0.00 0.00 175.76 174.79 1x44 s THR 72 N 3.67 2.35 -0.10 0.00 2.01 -1.26 -0.10 115.64 122.21 1x44 s THR 72 Ca 0.26 -0.67 0.15 0.00 0.31 0.00 0.00 61.69 61.74 1x44 s THR 72 Cb -0.13 -2.68 0.15 0.00 0.01 0.00 0.00 72.50 69.85 1x44 s THR 72 CO 0.04 0.00 1.38 0.29 -0.69 0.00 0.00 174.62 175.64 1x44 n LYS 73 N -2.58 0.10 0.01 4.92 4.76 -1.26 -0.55 118.16 123.56 1x44 n LYS 73 Ca 0.12 0.58 -0.20 0.00 -2.87 0.00 0.00 58.31 55.94 1x44 n LYS 73 Cb 0.60 -2.02 -0.14 0.00 -1.84 0.00 0.00 35.03 31.63 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 1.46 0.46 -0.39 7.82 0.00 -1.98 -3.35 119.26 123.28 1x44 h ALA 74 Ca 0.00 -1.39 0.09 0.00 0.00 0.00 0.00 54.91 53.61 1x44 h ALA 74 Cb 0.39 0.67 -0.02 0.00 0.00 0.00 0.00 17.79 18.83 1x44 h ALA 74 CO 0.00 1.33 0.27 -0.44 0.00 0.00 0.00 179.25 180.41 1x44 h ASP 75 N 0.07 0.11 -0.98 0.00 5.19 -1.17 -3.38 116.42 116.26 1x44 h ASP 75 Ca -0.41 0.00 -0.24 0.00 -0.62 0.00 0.00 57.03 55.77 1x44 h ASP 75 Cb 2.04 -0.02 -0.00 0.00 0.18 0.00 0.00 39.33 41.52 1x44 h ASP 75 CO 0.09 0.07 0.79 0.00 -3.12 0.00 0.00 179.24 177.07 1x44 s ALA 76 N -5.15 1.24 0.26 3.45 0.00 -1.15 -4.86 121.76 115.56 1x44 s ALA 76 Ca -0.06 -0.56 -0.09 0.00 0.00 0.00 0.00 51.96 51.25 1x44 s ALA 76 Cb 0.19 -4.47 -0.01 0.00 0.00 0.00 0.00 23.12 18.83 1x44 s ALA 76 CO 0.72 -5.13 0.41 0.00 0.00 0.00 0.00 175.76 171.76 1x44 s ALA 77 N 12.94 0.23 -0.71 0.00 0.00 -1.14 -4.90 121.76 128.18 1x44 s ALA 77 Ca 0.90 -1.16 -0.27 0.00 0.00 0.00 0.00 51.96 51.43 1x44 s ALA 77 Cb -0.14 1.15 0.02 0.00 0.00 0.00 0.00 23.12 24.15 1x44 s ALA 77 CO 0.15 -0.79 1.37 -2.00 0.00 0.00 0.00 175.76 174.49 1x44 s GLU 78 N -3.86 3.12 -0.33 0.00 2.12 -1.26 -3.01 118.70 115.47 1x44 s GLU 78 Ca 0.27 -0.07 -0.23 0.00 0.36 0.00 0.00 54.97 55.31 1x44 s GLU 78 Cb 0.01 -4.21 0.00 0.00 0.26 0.00 0.00 34.13 30.20 1x44 s GLU 78 CO 0.12 -2.22 0.76 0.71 -0.54 0.00 0.00 175.26 174.09 1x44 s TYR 79 N 6.25 3.16 -0.05 5.30 1.51 -0.96 -0.63 117.35 131.92 1x44 s TYR 79 Ca 0.41 0.65 0.06 0.00 -1.01 0.00 0.00 57.07 57.17 1x44 s TYR 79 Cb -0.09 -3.27 -0.01 0.00 -0.11 0.00 0.00 41.96 38.49 1x44 s TYR 79 CO 0.17 -0.63 -0.23 -1.12 -1.11 0.00 0.00 175.55 172.62 1x44 s SER 80 N 1.73 2.86 0.16 2.29 0.01 0.04 -1.27 113.70 119.52 1x44 s SER 80 Ca 0.31 -0.47 0.03 0.00 1.31 0.00 0.00 55.95 57.12 1x44 s SER 80 Cb -0.14 -0.77 -0.03 0.00 0.21 0.00 0.00 66.02 65.29 1x44 s SER 80 CO 0.14 0.23 0.29 0.68 0.41 0.00 0.00 173.24 174.99 1x44 s VAL 81 N -0.13 5.30 -0.04 3.43 -7.23 0.02 -0.08 120.40 121.67 1x44 s VAL 81 Ca -0.03 -0.75 -0.01 0.00 -1.81 0.00 0.00 61.98 59.38 1x44 s VAL 81 Cb -0.13 -3.76 0.03 0.00 0.56 0.00 0.00 36.38 33.08 1x44 s VAL 81 CO 0.03 -0.13 0.03 -0.32 -0.31 0.00 0.00 175.10 174.40 1x44 s MET 82 N -3.36 0.20 0.28 4.82 1.75 0.19 -1.63 119.30 121.54 1x44 s MET 82 Ca 0.34 0.22 0.02 0.00 -1.25 0.00 0.00 55.69 55.02 1x44 s MET 82 Cb -0.11 -0.60 0.02 0.00 2.84 0.00 0.00 34.83 36.98 1x44 s MET 82 CO 0.28 -0.26 0.15 0.25 -0.65 0.00 0.00 175.02 174.80 1x44 n THR 83 N 4.88 0.00 0.30 10.11 -2.24 0.62 -0.20 114.28 127.75 1x44 n THR 83 Ca -0.12 -1.14 0.18 0.00 -2.27 0.00 0.00 64.05 60.70 1x44 n THR 83 Cb 0.50 -0.12 0.97 0.00 -2.10 0.00 0.00 70.33 69.57 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 0.73 0.20 -0.05 4.28 1.35 -1.89 -3.30 112.91 114.24 1x44 h THR 84 Ca -0.19 -0.23 -0.19 0.00 -0.55 0.00 0.00 66.41 65.25 1x44 h THR 84 Cb 0.65 1.18 -0.17 0.00 -1.73 0.00 0.00 68.15 68.08 1x44 h THR 84 CO 0.30 0.03 -0.36 0.61 -0.25 0.00 0.00 175.52 175.85 1x44 n GLY 85 N -0.80 1.85 3.56 5.82 0.00 -1.10 -4.54 105.19 109.97 1x44 n GLY 85 Ca -0.02 -0.23 -0.07 0.00 0.00 0.00 0.00 46.02 45.70 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 -1.34 -0.40 -0.07 -0.02 0.00 -0.90 -4.13 107.32 100.45 1x44 s GLY 86 Ca 0.14 0.96 -0.22 0.00 0.00 0.00 0.00 44.72 45.60 1x44 s GLY 86 CO -0.11 0.31 0.50 -0.86 0.00 0.00 0.00 173.10 172.94 1x44 s GLN 87 N -3.01 0.81 0.10 2.90 -2.07 -1.26 -0.28 119.66 116.85 1x44 s GLN 87 Ca 0.07 0.19 -0.05 0.00 -1.82 0.00 0.00 55.36 53.76 1x44 s GLN 87 Cb -0.01 0.38 -0.02 0.00 -1.09 0.00 0.00 33.01 32.26 1x44 s GLN 87 CO -0.07 -0.21 0.11 0.45 -1.32 0.00 0.00 175.29 174.25 1x44 s SER 88 N -0.91 0.26 -0.02 12.60 0.15 -0.65 -4.94 113.70 120.20 1x44 s SER 88 Ca -0.09 -0.93 -0.11 0.00 0.70 0.00 0.00 55.95 55.52 1x44 s SER 88 Cb -0.03 0.31 0.01 0.00 -1.71 0.00 0.00 66.02 64.60 1x44 s SER 88 CO 0.06 -0.72 0.22 -0.44 1.20 0.00 0.00 173.24 173.56 1x44 s SER 89 N -2.94 -0.10 0.19 5.45 0.01 -1.26 -0.80 113.70 114.25 1x44 s SER 89 Ca 0.12 -0.00 -0.07 0.00 1.31 0.00 0.00 55.95 57.31 1x44 s SER 89 Cb 0.06 0.29 -0.02 0.00 0.21 0.00 0.00 66.02 66.56 1x44 s SER 89 CO -0.06 -0.37 0.27 0.00 0.41 0.00 0.00 173.24 173.50 1x44 s ALA 90 N -1.18 0.29 -0.18 1.44 0.00 -0.40 -4.57 121.76 117.16 1x44 s ALA 90 Ca -0.13 -1.12 0.01 0.00 0.00 0.00 0.00 51.96 50.72 1x44 s ALA 90 Cb -0.06 1.03 0.02 0.00 0.00 0.00 0.00 23.12 24.11 1x44 s ALA 90 CO 0.03 -0.67 -0.19 0.15 0.00 0.00 0.00 175.76 175.08 1x44 s LYS 91 N -4.03 3.01 -0.35 0.00 1.02 -1.26 -2.27 119.74 115.86 1x44 s LYS 91 Ca 0.24 -0.82 -0.07 0.00 0.02 0.00 0.00 55.97 55.34 1x44 s LYS 91 Cb 0.04 -2.59 0.04 0.00 -0.52 0.00 0.00 37.83 34.80 1x44 s LYS 91 CO 0.05 -0.21 0.12 -1.17 -0.92 0.00 0.00 175.35 173.22 1x44 s LEU 92 N 1.30 4.41 -0.22 3.17 2.96 -1.16 -1.97 118.68 127.16 1x44 s LEU 92 Ca 0.05 -1.19 -0.09 0.00 -0.22 0.00 0.00 54.13 52.69 1x44 s LEU 92 Cb -0.13 -1.88 -0.04 0.00 0.50 0.00 0.00 46.19 44.64 1x44 s LEU 92 CO -0.13 -0.35 0.11 -0.44 -1.32 0.00 0.00 176.35 174.22 1x44 s SER 93 N 1.47 5.75 -0.19 3.68 0.01 -0.90 -2.87 113.70 120.63 1x44 s SER 93 Ca -0.01 0.04 -0.10 0.00 1.31 0.00 0.00 55.95 57.19 1x44 s SER 93 Cb -0.20 -2.02 -0.05 0.00 0.21 0.00 0.00 66.02 63.97 1x44 s SER 93 CO 0.03 0.09 0.12 -0.69 0.41 0.00 0.00 173.24 173.20 1x44 s VAL 94 N 0.91 5.35 -0.08 3.43 1.01 -1.26 -2.13 120.40 127.63 1x44 s VAL 94 Ca 0.05 0.17 0.03 0.00 0.00 0.00 0.00 61.98 62.23 1x44 s VAL 94 Cb -0.13 -3.43 -0.02 0.00 0.00 0.00 0.00 36.38 32.79 1x44 s VAL 94 CO 0.03 0.45 -0.16 -1.81 0.00 0.00 0.00 175.10 173.61 1x44 s ASP 95 N 0.27 3.85 -0.55 3.32 1.11 -0.30 -4.90 116.67 119.48 1x44 s ASP 95 Ca 0.08 -0.29 -0.27 0.00 0.18 0.00 0.00 52.55 52.25 1x44 s ASP 95 Cb -0.11 -1.08 0.03 0.00 1.07 0.00 0.00 42.92 42.83 1x44 s ASP 95 CO -0.01 0.27 1.08 -0.76 1.18 0.00 0.00 175.17 176.92 1x44 s LEU 96 N -0.29 3.74 -0.32 1.23 1.43 -1.26 -0.69 118.68 122.52 1x44 s LEU 96 Ca 0.02 -0.03 -0.38 0.00 -1.03 0.00 0.00 54.13 52.71 1x44 s LEU 96 Cb -0.13 -3.08 -0.17 0.00 0.03 0.00 0.00 46.19 42.85 1x44 s LEU 96 CO 0.03 -1.34 1.22 0.29 0.23 0.00 0.00 176.35 176.78 1x44 n LYS 97 N 7.94 0.00 -3.15 1.70 4.76 -1.26 -4.88 118.16 123.27 1x44 n LYS 97 Ca 0.06 0.00 -0.36 0.00 -2.87 0.00 0.00 58.31 55.15 1x44 n LYS 97 Cb 0.48 -1.24 -0.06 0.00 -1.84 0.00 0.00 35.03 32.37 1x44 n LYS 97 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1x44 s SER 98 N 1.91 6.99 0.00 4.39 0.15 -1.26 -4.94 113.70 120.93 1x44 s SER 98 Ca 0.84 1.34 0.00 0.00 0.70 0.00 0.00 55.95 58.84 1x44 s SER 98 Cb -1.20 -2.39 0.00 0.00 -1.71 0.00 0.00 66.02 60.72 1x44 s SER 98 CO 0.63 0.02 0.00 0.61 1.20 0.00 0.00 173.24 175.70 1x44 n GLY 99 N 0.61 0.50 3.66 9.45 0.00 -1.26 -4.93 105.19 113.23 1x44 n GLY 99 Ca -0.02 -1.73 -0.42 0.00 0.00 0.00 0.00 46.02 43.85 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 -3.08 4.20 -1.03 1.61 0.04 -1.26 -4.93 135.00 130.55 1x44 s PRO 100 Ca 0.00 2.01 -0.23 0.00 0.04 0.00 0.00 61.00 62.83 1x44 s PRO 100 Cb 0.00 -3.89 0.02 0.00 0.04 0.00 0.00 34.50 30.68 1x44 s PRO 100 CO 0.00 -0.78 1.61 -1.12 0.04 0.00 0.00 177.00 176.75 1x44 s SER 101 N 2.81 6.17 0.03 6.66 0.01 -1.26 -4.93 113.70 123.18 1x44 s SER 101 Ca 0.67 -1.38 0.02 0.00 1.31 0.00 0.00 55.95 56.57 1x44 s SER 101 Cb -0.30 -2.57 -0.02 0.00 0.21 0.00 0.00 66.02 63.35 1x44 s SER 101 CO 0.25 -1.82 -0.06 -0.55 0.41 0.00 0.00 173.24 171.46 1x44 s SER 102 N 5.66 0.70 0.00 2.44 0.15 -1.26 -5.29 113.70 116.11 1x44 s SER 102 Ca 0.53 -0.40 0.00 0.00 0.70 0.00 0.00 55.95 56.78 1x44 s SER 102 Cb -0.01 0.01 0.00 0.00 -1.71 0.00 0.00 66.02 64.31 1x44 s SER 102 CO -0.05 -0.13 0.00 0.61 1.20 0.00 0.00 173.24 174.86