#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 4.26 0.26 1.61 0.01 -1.26 -4.96 113.70 113.61 1x44 s SER 2 Ca 0.00 -2.98 -0.02 0.00 1.31 0.00 0.00 55.95 54.26 1x44 s SER 2 Cb 0.00 -1.59 0.52 0.00 0.21 0.00 0.00 66.02 65.16 1x44 s SER 2 CO 0.00 -0.23 1.71 0.77 0.41 0.00 0.00 173.24 175.90 1x44 h SER 3 N 6.52 0.24 -3.68 2.44 4.64 -2.06 -3.21 113.55 118.44 1x44 h SER 3 Ca -0.07 0.13 -0.68 0.00 -0.47 0.00 0.00 61.79 60.69 1x44 h SER 3 Cb 0.89 0.12 -0.37 0.00 -0.31 0.00 0.00 62.40 62.73 1x44 h SER 3 CO 0.67 0.06 -0.31 -0.83 -0.87 0.00 0.00 176.83 175.55 1x44 s GLY 4 N -3.55 2.81 0.65 -0.77 0.00 -1.26 -5.08 107.32 100.12 1x44 s GLY 4 Ca -0.12 -3.60 -0.11 0.00 0.00 0.00 0.00 44.72 40.88 1x44 s GLY 4 CO 0.77 1.13 1.04 -0.56 0.00 0.00 0.00 173.10 175.48 1x44 s SER 5 N -0.10 5.85 -0.85 1.64 0.01 -1.22 -4.98 113.70 114.05 1x44 s SER 5 Ca 0.23 1.51 -0.21 0.00 1.31 0.00 0.00 55.95 58.79 1x44 s SER 5 Cb -0.13 -2.48 0.10 0.00 0.21 0.00 0.00 66.02 63.72 1x44 s SER 5 CO -0.09 -1.12 1.12 -0.55 0.41 0.00 0.00 173.24 173.01 1x44 s SER 6 N -3.98 6.45 0.00 2.44 0.15 -1.26 -4.87 113.70 112.63 1x44 s SER 6 Ca 0.56 -1.58 0.00 0.00 0.70 0.00 0.00 55.95 55.63 1x44 s SER 6 Cb -0.12 -2.43 0.00 0.00 -1.71 0.00 0.00 66.02 61.75 1x44 s SER 6 CO 0.54 -1.27 0.00 0.61 1.20 0.00 0.00 173.24 174.32 1x44 n GLY 7 N 5.63 2.65 3.68 9.45 0.00 -1.26 -4.84 105.19 120.50 1x44 n GLY 7 Ca 0.16 -2.06 -0.37 0.00 0.00 0.00 0.00 46.02 43.75 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 -2.42 5.31 -0.13 -0.61 1.01 -1.26 -4.74 121.20 118.36 1x44 s ILE 8 Ca 0.00 0.40 -0.04 0.00 0.00 0.00 0.00 60.65 61.01 1x44 s ILE 8 Cb 0.00 -3.59 -0.03 0.00 0.01 0.00 0.00 42.46 38.85 1x44 s ILE 8 CO 0.00 0.33 0.00 -0.04 0.00 0.00 0.00 174.94 175.24 1x44 s MET 9 N 0.98 3.44 -0.67 2.79 -1.94 -1.26 -1.52 119.30 121.12 1x44 s MET 9 Ca 0.12 -0.43 -0.27 0.00 -1.71 0.00 0.00 55.69 53.41 1x44 s MET 9 Cb -0.14 -2.93 0.02 0.00 2.01 0.00 0.00 34.83 33.79 1x44 s MET 9 CO 0.05 0.46 1.39 0.08 -0.01 0.00 0.00 175.02 176.98 1x44 s VAL 10 N -0.20 3.71 0.06 -6.03 1.01 -1.26 0.60 120.40 118.29 1x44 s VAL 10 Ca 0.05 0.48 -0.19 0.00 0.00 0.00 0.00 61.98 62.32 1x44 s VAL 10 Cb -0.12 -4.66 -0.11 0.00 0.00 0.00 0.00 36.38 31.49 1x44 s VAL 10 CO 0.02 -1.52 1.44 0.71 0.00 0.00 0.00 175.10 175.75 1x44 h THR 11 N 6.24 1.30 -3.50 3.92 1.35 -1.72 -3.39 112.91 117.12 1x44 h THR 11 Ca -0.27 -1.09 -0.70 0.00 -0.55 0.00 0.00 66.41 63.80 1x44 h THR 11 Cb 1.08 1.59 -0.34 0.00 -1.73 0.00 0.00 68.15 68.74 1x44 h THR 11 CO 1.24 0.33 -0.44 -0.75 -0.25 0.00 0.00 175.52 175.65 1x44 s LYS 12 N -4.68 2.32 0.77 4.72 2.20 -1.18 -4.98 119.74 118.92 1x44 s LYS 12 Ca -0.14 -2.15 -0.13 0.00 -0.36 0.00 0.00 55.97 53.19 1x44 s LYS 12 Cb 0.06 -3.70 0.06 0.00 -1.51 0.00 0.00 37.83 32.75 1x44 s LYS 12 CO 0.75 -1.13 1.18 -0.65 -0.36 0.00 0.00 175.35 175.14 1x44 s GLN 13 N 0.60 1.91 0.57 4.03 -1.52 -1.26 -2.94 119.66 121.05 1x44 s GLN 13 Ca 0.12 1.65 -0.20 0.00 -1.95 0.00 0.00 55.36 54.98 1x44 s GLN 13 Cb -0.22 -1.82 -0.04 0.00 -0.22 0.00 0.00 33.01 30.72 1x44 s GLN 13 CO -0.04 -1.99 1.30 -0.51 -0.25 0.00 0.00 175.29 173.81 1x44 s LEU 14 N -5.54 3.77 -0.10 2.90 1.43 -1.26 -4.94 118.68 114.94 1x44 s LEU 14 Ca 0.71 2.63 0.02 0.00 -1.03 0.00 0.00 54.13 56.46 1x44 s LEU 14 Cb -0.26 -4.41 -0.02 0.00 0.03 0.00 0.00 46.19 41.53 1x44 s LEU 14 CO 0.49 -1.62 -0.15 -1.83 0.23 0.00 0.00 176.35 173.46 1x44 s GLU 15 N -3.07 3.07 -0.08 1.70 -1.05 -1.26 -4.76 118.70 113.25 1x44 s GLU 15 Ca 0.75 -0.72 -0.40 0.00 -0.15 0.00 0.00 54.97 54.45 1x44 s GLU 15 Cb -0.37 -2.50 -0.18 0.00 -0.44 0.00 0.00 34.13 30.64 1x44 s GLU 15 CO 0.42 0.32 1.37 -3.47 0.95 0.00 0.00 175.26 174.86 1x44 n ASP 16 N 3.18 1.25 -4.40 0.83 -0.08 -1.26 -4.80 116.55 111.26 1x44 n ASP 16 Ca -0.18 1.13 -0.32 0.00 -1.51 0.00 0.00 54.79 53.92 1x44 n ASP 16 Cb 0.53 -1.06 -0.14 0.00 2.34 0.00 0.00 41.12 42.78 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 1.23 2.59 -0.31 5.18 2.01 -0.83 -4.97 115.64 120.53 1x44 s THR 17 Ca 0.92 -0.98 0.03 0.00 0.31 0.00 0.00 61.69 61.97 1x44 s THR 17 Cb -1.14 -1.99 0.09 0.00 0.01 0.00 0.00 72.50 69.47 1x44 s THR 17 CO 0.58 0.53 0.00 -0.89 -0.69 0.00 0.00 174.62 174.15 1x44 s THR 18 N -0.72 2.18 0.48 -0.82 2.01 -1.26 -2.17 115.64 115.34 1x44 s THR 18 Ca 0.11 -2.07 0.05 0.00 0.31 0.00 0.00 61.69 60.09 1x44 s THR 18 Cb -0.10 -2.51 -0.01 0.00 0.01 0.00 0.00 72.50 69.89 1x44 s THR 18 CO 0.01 -0.42 0.19 0.00 -0.69 0.00 0.00 174.62 173.72 1x44 s ALA 19 N 1.00 4.00 0.56 7.40 0.00 -0.97 -4.99 121.76 128.76 1x44 s ALA 19 Ca 0.04 -1.32 0.07 0.00 0.00 0.00 0.00 51.96 50.75 1x44 s ALA 19 Cb -0.19 -0.35 0.06 0.00 0.00 0.00 0.00 23.12 22.64 1x44 s ALA 19 CO -0.08 -0.21 0.57 0.71 0.00 0.00 0.00 175.76 176.76 1x44 s TYR 20 N -2.74 1.48 0.05 0.00 1.51 -1.26 -0.57 117.35 115.81 1x44 s TYR 20 Ca 0.28 -0.81 -0.31 0.00 -1.01 0.00 0.00 57.07 55.23 1x44 s TYR 20 Cb 0.01 -2.03 -0.07 0.00 -0.11 0.00 0.00 41.96 39.77 1x44 s TYR 20 CO 0.16 -0.79 1.39 0.00 -1.11 0.00 0.00 175.55 175.20 1x44 n GLY 22 N 3.57 2.97 3.42 0.00 0.00 1.00 -4.87 105.19 111.28 1x44 n GLY 22 Ca 0.12 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.85 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 0.00 -1.66 -0.23 1.61 0.41 -1.03 -3.72 118.70 114.09 1x44 s GLU 23 Ca 0.00 0.58 -0.08 0.00 -0.41 0.00 0.00 54.97 55.06 1x44 s GLU 23 Cb 0.00 -1.49 -0.04 0.00 -1.78 0.00 0.00 34.13 30.82 1x44 s GLU 23 CO 0.00 -4.15 0.09 0.50 -0.49 0.00 0.00 175.26 171.22 1x44 s ARG 24 N -4.65 3.88 -0.14 1.61 3.52 -1.26 -0.63 118.95 121.27 1x44 s ARG 24 Ca 0.69 -0.38 -0.05 0.00 -0.13 0.00 0.00 55.73 55.86 1x44 s ARG 24 Cb -0.21 -3.35 -0.04 0.00 -1.56 0.00 0.00 34.95 29.79 1x44 s ARG 24 CO 0.63 0.03 0.04 0.08 -0.81 0.00 0.00 175.30 175.27 1x44 s VAL 25 N 1.06 4.60 -0.25 7.11 1.01 -1.17 -4.96 120.40 127.80 1x44 s VAL 25 Ca 0.05 -0.12 -0.00 0.00 0.00 0.00 0.00 61.98 61.91 1x44 s VAL 25 Cb -0.14 -3.01 0.07 0.00 0.00 0.00 0.00 36.38 33.30 1x44 s VAL 25 CO 0.04 0.53 0.02 -1.61 0.00 0.00 0.00 175.10 174.08 1x44 s GLU 26 N -0.18 1.08 -0.41 2.72 2.02 -1.26 -1.04 118.70 121.64 1x44 s GLU 26 Ca 0.06 -0.93 -0.16 0.00 0.02 0.00 0.00 54.97 53.96 1x44 s GLU 26 Cb -0.12 -2.33 0.02 0.00 0.10 0.00 0.00 34.13 31.79 1x44 s GLU 26 CO 0.02 -0.75 0.39 -0.51 0.02 0.00 0.00 175.26 174.43 1x44 s LEU 27 N 1.55 4.87 0.05 1.80 1.43 -0.42 -4.91 118.68 123.05 1x44 s LEU 27 Ca 0.01 -0.68 -0.00 0.00 -1.03 0.00 0.00 54.13 52.44 1x44 s LEU 27 Cb -0.18 -2.32 -0.04 0.00 0.03 0.00 0.00 46.19 43.68 1x44 s LEU 27 CO -0.12 -0.52 0.18 -0.70 0.23 0.00 0.00 176.35 175.42 1x44 s GLU 28 N 2.01 3.35 0.23 1.70 2.12 -1.26 -0.72 118.70 126.12 1x44 s GLU 28 Ca 0.10 -0.45 -0.22 0.00 0.36 0.00 0.00 54.97 54.76 1x44 s GLU 28 Cb -0.17 -3.00 0.04 0.00 0.26 0.00 0.00 34.13 31.25 1x44 s GLU 28 CO 0.12 0.62 0.74 0.00 -0.54 0.00 0.00 175.26 176.20 1x44 s GLU 30 N -3.76 1.06 0.34 0.00 2.02 -1.15 -0.60 118.70 116.62 1x44 s GLU 30 Ca 0.09 -1.41 0.03 0.00 0.02 0.00 0.00 54.97 53.71 1x44 s GLU 30 Cb -0.04 -0.71 -0.01 0.00 0.10 0.00 0.00 34.13 33.46 1x44 s GLU 30 CO 0.02 0.10 0.12 1.33 0.02 0.00 0.00 175.26 176.85 1x44 n VAL 31 N -0.03 0.00 0.13 2.63 0.24 -0.90 -2.54 118.33 117.85 1x44 n VAL 31 Ca -0.11 -1.97 -0.24 0.00 -2.04 0.00 0.00 64.34 59.97 1x44 n VAL 31 Cb 0.60 0.70 -0.16 0.00 -1.47 0.00 0.00 33.84 33.51 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 1.34 0.79 -2.51 -1.34 0.87 -0.17 -3.40 113.55 109.12 1x44 h SER 32 Ca -0.27 -0.92 -0.45 0.00 -1.23 0.00 0.00 61.79 58.92 1x44 h SER 32 Cb 1.01 -0.26 0.06 0.00 -0.44 0.00 0.00 62.40 62.78 1x44 h SER 32 CO 0.42 1.71 0.04 -1.61 -0.53 0.00 0.00 176.83 176.86 1x44 s GLU 33 N -2.58 2.20 0.22 2.24 0.41 -1.26 -4.96 118.70 114.96 1x44 s GLU 33 Ca -0.11 -0.85 0.07 0.00 -0.41 0.00 0.00 54.97 53.68 1x44 s GLU 33 Cb 0.04 -2.40 -0.04 0.00 -1.78 0.00 0.00 34.13 29.95 1x44 s GLU 33 CO 0.93 -1.03 0.12 0.16 -0.49 0.00 0.00 175.26 174.95 1x44 s ASP 34 N -4.54 5.26 -1.54 -0.19 -4.77 -1.26 -4.59 116.67 105.03 1x44 s ASP 34 Ca 0.61 -0.30 -0.09 0.00 -3.30 0.00 0.00 52.55 49.47 1x44 s ASP 34 Cb -0.09 -1.27 0.09 0.00 -1.09 0.00 0.00 42.92 40.56 1x44 s ASP 34 CO 0.41 0.02 0.22 -0.67 0.70 0.00 0.00 175.17 175.85 1x44 n ASP 35 N -0.74 -0.17 -4.15 2.11 2.03 0.70 -4.90 116.55 111.43 1x44 n ASP 35 Ca -0.08 -1.15 -0.27 0.00 0.52 0.00 0.00 54.79 53.80 1x44 n ASP 35 Cb 0.57 -1.45 0.17 0.00 -0.72 0.00 0.00 41.12 39.69 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1x44 n ALA 36 N -4.05 -0.88 -3.73 -1.67 0.00 -1.26 -5.07 120.51 103.84 1x44 n ALA 36 Ca -0.13 -1.83 -0.29 0.00 0.00 0.00 0.00 53.44 51.19 1x44 n ALA 36 Cb 0.54 0.07 -0.13 0.00 0.00 0.00 0.00 19.45 19.93 1x44 n ALA 36 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1x44 s ASN 37 N -5.58 3.70 0.48 0.00 3.84 -1.26 -4.97 114.94 111.15 1x44 s ASN 37 Ca 0.72 -2.68 -0.16 0.00 0.21 0.00 0.00 52.86 50.95 1x44 s ASN 37 Cb -0.03 -1.09 -0.08 0.00 -0.55 0.00 0.00 41.25 39.50 1x44 s ASN 37 CO 0.50 -0.26 0.94 0.68 -2.79 0.00 0.00 177.10 176.17 1x44 s VAL 38 N 0.27 4.55 -0.31 -5.21 -7.23 -1.26 -4.88 120.40 106.33 1x44 s VAL 38 Ca 0.18 1.17 -0.07 0.00 -1.81 0.00 0.00 61.98 61.45 1x44 s VAL 38 Cb -0.24 -3.70 0.02 0.00 0.56 0.00 0.00 36.38 33.02 1x44 s VAL 38 CO -0.00 -0.60 0.09 -0.54 -0.31 0.00 0.00 175.10 173.74 1x44 s LYS 39 N -3.88 2.90 -0.07 4.82 1.02 0.97 -4.90 119.74 120.60 1x44 s LYS 39 Ca 0.58 -0.99 -0.23 0.00 0.02 0.00 0.00 55.97 55.36 1x44 s LYS 39 Cb -0.10 -3.39 -0.04 0.00 -0.52 0.00 0.00 37.83 33.78 1x44 s LYS 39 CO 0.28 -0.53 0.66 -1.58 -0.92 0.00 0.00 175.35 173.27 1x44 s TRP 40 N 1.46 3.57 -0.07 3.18 0.52 -1.26 0.57 118.94 126.90 1x44 s TRP 40 Ca 0.01 1.19 0.03 0.00 0.02 0.00 0.00 56.10 57.35 1x44 s TRP 40 Cb -0.18 -2.76 0.01 0.00 -1.15 0.00 0.00 33.47 29.39 1x44 s TRP 40 CO 0.02 0.11 -0.16 -0.06 0.02 0.00 0.00 176.95 176.89 1x44 s PHE 41 N 0.75 1.76 -0.75 -1.98 0.40 0.12 -2.85 117.98 115.43 1x44 s PHE 41 Ca 0.36 -0.67 -0.26 0.00 -0.60 0.00 0.00 56.93 55.76 1x44 s PHE 41 Cb -0.17 -1.24 0.04 0.00 0.51 0.00 0.00 43.02 42.16 1x44 s PHE 41 CO 0.17 -0.31 1.22 0.21 0.70 0.00 0.00 175.22 177.21 1x44 s LYS 42 N 0.56 3.21 -1.08 0.44 2.20 0.25 -1.00 119.74 124.33 1x44 s LYS 42 Ca -0.16 -0.47 0.00 0.00 -0.36 0.00 0.00 55.97 54.98 1x44 s LYS 42 Cb -0.16 -4.30 0.00 0.00 -1.51 0.00 0.00 37.83 31.86 1x44 s LYS 42 CO 0.05 -2.08 0.00 0.27 -0.36 0.00 0.00 175.35 173.24 1x44 n ASN 43 N 8.92 -3.45 0.00 1.43 0.23 0.50 -0.14 115.26 122.75 1x44 n ASN 43 Ca 0.04 0.24 0.00 0.00 -0.53 0.00 0.00 54.58 54.34 1x44 n ASN 43 Cb 0.48 -3.06 0.00 0.00 -2.08 0.00 0.00 39.78 35.12 1x44 n ASN 43 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1x44 n GLY 44 N -0.56 0.86 3.72 4.83 0.00 -1.26 -4.95 105.19 107.83 1x44 n GLY 44 Ca -0.13 -0.07 -0.42 0.00 0.00 0.00 0.00 46.02 45.41 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 0.00 4.41 -0.18 1.61 2.02 0.80 -4.97 118.70 122.40 1x44 s GLU 45 Ca 0.00 1.87 -0.29 0.00 0.02 0.00 0.00 54.97 56.57 1x44 s GLU 45 Cb 0.00 -3.30 -0.02 0.00 0.10 0.00 0.00 34.13 30.91 1x44 s GLU 45 CO 0.00 -0.27 1.46 -2.00 0.02 0.00 0.00 175.26 174.47 1x44 s GLU 46 N 0.83 4.03 0.08 1.61 2.12 -1.26 0.88 118.70 126.99 1x44 s GLU 46 Ca 0.59 1.70 -0.25 0.00 0.36 0.00 0.00 54.97 57.37 1x44 s GLU 46 Cb -0.32 -3.92 -0.06 0.00 0.26 0.00 0.00 34.13 30.09 1x44 s GLU 46 CO 0.31 -0.99 0.78 0.42 -0.54 0.00 0.00 175.26 175.24 1x44 s ILE 47 N 4.30 4.61 -0.42 -3.70 1.01 -1.13 -4.91 121.20 120.95 1x44 s ILE 47 Ca 0.64 1.68 0.03 0.00 0.00 0.00 0.00 60.65 63.00 1x44 s ILE 47 Cb -0.24 -4.13 0.12 0.00 0.01 0.00 0.00 42.46 38.21 1x44 s ILE 47 CO 0.24 0.41 0.16 -0.63 0.00 0.00 0.00 174.94 175.12 1x44 s ILE 48 N -0.38 2.18 1.23 2.92 1.09 -1.26 -4.86 121.20 122.12 1x44 s ILE 48 Ca 0.38 -2.70 -0.20 0.00 -1.10 0.00 0.00 60.65 57.03 1x44 s ILE 48 Cb -0.21 -2.56 0.30 0.00 -1.06 0.00 0.00 42.46 38.92 1x44 s ILE 48 CO 0.24 -0.73 1.11 -2.16 -0.10 0.00 0.00 174.94 173.31 1x44 s PRO 49 N 0.39 -1.46 0.00 2.79 0.04 -1.26 -4.79 135.00 130.72 1x44 s PRO 49 Ca 0.14 -0.15 0.00 0.00 0.04 0.00 0.00 61.00 61.03 1x44 s PRO 49 Cb -0.22 -1.58 0.00 0.00 0.04 0.00 0.00 34.50 32.74 1x44 s PRO 49 CO -0.05 -3.85 0.00 0.41 0.04 0.00 0.00 177.00 173.55 1x44 n GLY 50 N -0.94 -2.02 0.19 0.56 0.00 -1.25 -4.78 105.19 96.96 1x44 n GLY 50 Ca 0.14 -1.26 0.05 0.00 0.00 0.00 0.00 46.02 44.95 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 0.00 0.00 1.61 0.13 -1.97 -3.21 132.00 128.56 1x44 h PRO 51 Ca 0.00 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 65.09 1x44 h PRO 51 Cb 0.00 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.12 1x44 h PRO 51 CO 0.00 0.38 -1.65 1.63 -0.23 0.00 0.00 178.00 178.13 1x44 n LYS 52 N -3.76 0.67 -0.48 0.86 5.02 -1.26 -5.02 118.16 114.18 1x44 n LYS 52 Ca -0.01 -0.10 -0.29 0.00 -2.02 0.00 0.00 58.31 55.89 1x44 n LYS 52 Cb 0.46 -1.31 0.23 0.00 -0.02 0.00 0.00 35.03 34.38 1x44 n LYS 52 CO 0.00 0.00 0.00 0.43 -0.52 0.00 0.00 177.40 177.31 1x44 n SER 53 N -2.04 -2.63 -0.09 4.39 7.64 -1.22 -4.97 113.62 114.70 1x44 n SER 53 Ca -0.05 -0.34 -0.08 0.00 1.01 0.00 0.00 58.87 59.40 1x44 n SER 53 Cb 0.44 -1.06 -0.15 0.00 -1.01 0.00 0.00 64.21 62.43 1x44 n SER 53 CO 0.00 0.00 0.00 -2.11 -3.01 0.00 0.00 175.04 169.92 1x44 n ARG 54 N -3.96 0.85 -3.47 1.43 0.00 -1.26 -4.76 116.66 105.49 1x44 n ARG 54 Ca 0.04 -0.02 -0.38 0.00 -0.00 0.00 0.00 57.85 57.49 1x44 n ARG 54 Cb 0.56 -1.49 -0.06 0.00 -0.00 0.00 0.00 32.46 31.46 1x44 n ARG 54 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.63 178.34 1x44 s TYR 55 N -2.54 3.61 -0.13 2.89 2.02 -1.26 -3.78 117.35 118.16 1x44 s TYR 55 Ca -0.09 0.87 0.01 0.00 -0.37 0.00 0.00 57.07 57.49 1x44 s TYR 55 Cb 0.06 -2.36 0.02 0.00 -0.40 0.00 0.00 41.96 39.28 1x44 s TYR 55 CO 0.79 0.43 -0.16 1.03 -1.57 0.00 0.00 175.55 176.07 1x44 s ARG 56 N -0.28 2.41 -0.38 -0.62 3.00 -1.10 -3.77 118.95 118.21 1x44 s ARG 56 Ca 0.23 -0.62 -0.09 0.00 0.00 0.00 0.00 55.73 55.25 1x44 s ARG 56 Cb -0.15 -2.10 0.05 0.00 0.00 0.00 0.00 34.95 32.75 1x44 s ARG 56 CO 0.10 -0.14 0.20 0.42 0.00 0.00 0.00 175.30 175.89 1x44 s ILE 57 N 1.18 4.16 -0.07 1.52 1.01 -1.26 -2.31 121.20 125.43 1x44 s ILE 57 Ca -0.01 -1.20 0.01 0.00 0.00 0.00 0.00 60.65 59.45 1x44 s ILE 57 Cb -0.14 -3.44 -0.03 0.00 0.01 0.00 0.00 42.46 38.86 1x44 s ILE 57 CO -0.06 -0.34 -0.08 -0.60 0.00 0.00 0.00 174.94 173.85 1x44 s ARG 58 N 1.44 2.72 -0.19 2.79 3.52 -1.04 -5.00 118.95 123.20 1x44 s ARG 58 Ca 0.01 -0.57 -0.02 0.00 -0.13 0.00 0.00 55.73 55.02 1x44 s ARG 58 Cb -0.21 -2.56 -0.00 0.00 -1.56 0.00 0.00 34.95 30.62 1x44 s ARG 58 CO 0.03 0.65 -0.10 0.54 -0.81 0.00 0.00 175.30 175.62 1x44 s VAL 59 N -0.77 3.01 -0.30 7.11 0.11 -1.26 -0.88 120.40 127.42 1x44 s VAL 59 Ca 0.12 -0.63 0.03 0.00 -2.93 0.00 0.00 61.98 58.57 1x44 s VAL 59 Cb -0.11 -2.33 0.07 0.00 -1.53 0.00 0.00 36.38 32.49 1x44 s VAL 59 CO 0.01 0.47 -0.04 -1.61 -3.33 0.00 0.00 175.10 170.61 1x44 s GLU 60 N 1.20 1.98 5.30 1.54 2.02 0.75 -5.00 118.70 126.49 1x44 s GLU 60 Ca 0.02 -1.54 0.00 0.00 0.02 0.00 0.00 54.97 53.47 1x44 s GLU 60 Cb -0.14 -3.04 0.00 0.00 0.10 0.00 0.00 34.13 31.04 1x44 s GLU 60 CO -0.04 -0.72 0.00 0.41 0.02 0.00 0.00 175.26 174.94 1x44 n GLY 61 N 4.39 1.09 0.30 -1.39 0.00 -1.26 -1.16 105.19 107.15 1x44 n GLY 61 Ca -0.07 0.38 0.08 0.00 0.00 0.00 0.00 46.02 46.41 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 1.96 -4.15 1.61 5.02 -1.26 -0.21 118.16 121.12 1x44 n LYS 62 Ca 0.00 -2.50 -0.16 0.00 -2.02 0.00 0.00 58.31 53.63 1x44 n LYS 62 Cb 0.00 -1.52 -0.14 0.00 -0.02 0.00 0.00 35.03 33.34 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 -2.57 0.43 0.29 1.97 -2.85 -0.31 -2.12 119.74 114.57 1x44 s LYS 63 Ca 0.31 -0.18 0.07 0.00 -1.00 0.00 0.00 55.97 55.17 1x44 s LYS 63 Cb 0.26 -0.42 -0.03 0.00 -2.06 0.00 0.00 37.83 35.58 1x44 s LYS 63 CO 0.05 0.10 0.28 -1.01 0.10 0.00 0.00 175.35 174.87 1x44 s HIS 64 N -0.07 3.07 -0.17 1.78 3.76 0.23 -0.18 115.29 123.72 1x44 s HIS 64 Ca 0.01 -0.19 -0.04 0.00 -0.15 0.00 0.00 55.06 54.70 1x44 s HIS 64 Cb -0.03 -1.64 0.08 0.00 1.11 0.00 0.00 32.58 32.10 1x44 s HIS 64 CO -0.00 0.32 0.20 0.42 -0.85 0.00 0.00 174.74 174.83 1x44 s ILE 65 N -2.19 -0.30 -0.46 0.60 1.09 -0.06 -1.66 121.20 118.23 1x44 s ILE 65 Ca 0.37 0.02 -0.16 0.00 -1.10 0.00 0.00 60.65 59.78 1x44 s ILE 65 Cb -0.07 -0.56 0.05 0.00 -1.06 0.00 0.00 42.46 40.81 1x44 s ILE 65 CO 0.27 -0.10 0.42 -0.22 -0.10 0.00 0.00 174.94 175.20 1x44 s LEU 66 N 2.31 5.28 0.09 2.97 2.96 0.10 -2.49 118.68 129.91 1x44 s LEU 66 Ca 0.05 -1.06 -0.04 0.00 -0.22 0.00 0.00 54.13 52.86 1x44 s LEU 66 Cb -0.15 -2.26 -0.05 0.00 0.50 0.00 0.00 46.19 44.24 1x44 s LEU 66 CO -0.10 -0.63 0.31 -0.51 -1.32 0.00 0.00 176.35 174.10 1x44 s ILE 67 N 1.89 5.25 -0.25 6.68 -1.16 -0.98 -1.29 121.20 131.34 1x44 s ILE 67 Ca 0.07 -0.03 -0.02 0.00 -0.51 0.00 0.00 60.65 60.16 1x44 s ILE 67 Cb -0.21 -3.61 0.08 0.00 0.61 0.00 0.00 42.46 39.32 1x44 s ILE 67 CO 0.09 0.14 0.06 -0.63 -2.81 0.00 0.00 174.94 171.79 1x44 s ILE 68 N -1.53 0.71 -0.64 2.00 1.01 -0.21 -2.72 121.20 119.82 1x44 s ILE 68 Ca 0.36 -0.95 -0.27 0.00 0.00 0.00 0.00 60.65 59.79 1x44 s ILE 68 Cb -0.13 -1.34 0.02 0.00 0.01 0.00 0.00 42.46 41.02 1x44 s ILE 68 CO 0.23 -0.41 1.41 -1.61 0.00 0.00 0.00 174.94 174.57 1x44 s GLU 69 N 1.74 3.17 0.00 2.79 2.02 -1.25 -3.04 118.70 124.13 1x44 s GLU 69 Ca 0.03 0.18 0.00 0.00 0.02 0.00 0.00 54.97 55.21 1x44 s GLU 69 Cb -0.17 -4.18 0.00 0.00 0.10 0.00 0.00 34.13 29.88 1x44 s GLU 69 CO -0.16 -2.13 0.00 0.41 0.02 0.00 0.00 175.26 173.40 1x44 n GLY 70 N 5.36 0.57 3.55 -1.39 0.00 -1.21 -5.01 105.19 107.07 1x44 n GLY 70 Ca 0.10 -0.62 -0.41 0.00 0.00 0.00 0.00 46.02 45.09 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 -1.99 2.72 0.68 4.61 0.00 0.20 -4.66 121.76 123.31 1x44 s ALA 71 Ca 0.00 -1.79 -0.05 0.00 0.00 0.00 0.00 51.96 50.12 1x44 s ALA 71 Cb 0.00 -4.39 0.06 0.00 0.00 0.00 0.00 23.12 18.78 1x44 s ALA 71 CO 0.00 -3.47 0.97 0.99 0.00 0.00 0.00 175.76 174.26 1x44 s THR 72 N 5.45 2.35 0.16 0.00 2.01 -1.26 -0.00 115.64 124.34 1x44 s THR 72 Ca 0.41 -0.33 -0.19 0.00 0.31 0.00 0.00 61.69 61.89 1x44 s THR 72 Cb -0.04 -3.00 0.07 0.00 0.01 0.00 0.00 72.50 69.53 1x44 s THR 72 CO 0.03 -0.00 1.66 0.11 -0.69 0.00 0.00 174.62 175.72 1x44 h LYS 73 N -0.48 -0.07 -0.51 4.92 1.79 -1.92 -1.72 116.57 118.57 1x44 h LYS 73 Ca -0.44 0.01 0.08 0.00 -2.18 0.00 0.00 60.65 58.12 1x44 h LYS 73 Cb 1.31 0.02 -0.07 0.00 -1.58 0.00 0.00 32.23 31.91 1x44 h LYS 73 CO 0.59 -0.05 0.13 0.00 -1.08 0.00 0.00 179.45 179.04 1x44 h ALA 74 N 1.21 0.60 -1.07 3.86 0.00 -1.97 -0.43 119.26 121.47 1x44 h ALA 74 Ca 0.17 0.09 0.29 0.00 0.00 0.00 0.00 54.91 55.46 1x44 h ALA 74 Cb 0.34 0.11 -0.08 0.00 0.00 0.00 0.00 17.79 18.16 1x44 h ALA 74 CO -0.39 -0.27 0.71 -0.44 0.00 0.00 0.00 179.25 178.86 1x44 h ASP 75 N 0.28 0.31 -0.17 0.00 3.32 -1.68 -3.38 116.42 115.10 1x44 h ASP 75 Ca 0.26 0.06 -0.17 0.00 0.02 0.00 0.00 57.03 57.20 1x44 h ASP 75 Cb 0.33 0.01 -0.06 0.00 0.22 0.00 0.00 39.33 39.83 1x44 h ASP 75 CO -0.31 0.05 0.97 0.00 -1.72 0.00 0.00 179.24 178.24 1x44 n ALA 76 N -2.56 0.71 -2.55 3.45 0.00 -0.17 -4.81 120.51 114.58 1x44 n ALA 76 Ca 0.25 -1.14 -0.10 0.00 0.00 0.00 0.00 53.44 52.45 1x44 n ALA 76 Cb 0.98 -2.82 -0.08 0.00 0.00 0.00 0.00 19.45 17.53 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 7.73 0.53 -0.61 0.00 0.00 -1.23 -4.92 121.76 123.26 1x44 s ALA 77 Ca 1.09 -1.30 -0.28 0.00 0.00 0.00 0.00 51.96 51.48 1x44 s ALA 77 Cb -0.46 1.13 0.02 0.00 0.00 0.00 0.00 23.12 23.81 1x44 s ALA 77 CO 0.31 -0.66 1.36 -2.00 0.00 0.00 0.00 175.76 174.77 1x44 s GLU 78 N -4.07 3.29 -0.35 0.00 2.12 -1.26 -3.19 118.70 115.25 1x44 s GLU 78 Ca 0.28 0.27 -0.24 0.00 0.36 0.00 0.00 54.97 55.64 1x44 s GLU 78 Cb 0.04 -4.12 0.01 0.00 0.26 0.00 0.00 34.13 30.32 1x44 s GLU 78 CO 0.08 -1.97 0.82 0.71 -0.54 0.00 0.00 175.26 174.36 1x44 s TYR 79 N 5.89 3.13 -0.02 5.30 1.51 0.53 0.19 117.35 133.88 1x44 s TYR 79 Ca 0.47 0.68 0.07 0.00 -1.01 0.00 0.00 57.07 57.28 1x44 s TYR 79 Cb -0.09 -3.41 -0.02 0.00 -0.11 0.00 0.00 41.96 38.33 1x44 s TYR 79 CO 0.23 -0.71 -0.24 -1.12 -1.11 0.00 0.00 175.55 172.60 1x44 s SER 80 N 1.79 2.85 0.31 2.29 0.01 -0.17 -0.99 113.70 119.80 1x44 s SER 80 Ca 0.33 -0.44 0.06 0.00 1.31 0.00 0.00 55.95 57.21 1x44 s SER 80 Cb -0.13 -0.39 -0.02 0.00 0.21 0.00 0.00 66.02 65.69 1x44 s SER 80 CO 0.16 0.29 0.41 0.68 0.41 0.00 0.00 173.24 175.19 1x44 s VAL 81 N -0.50 4.28 -0.03 3.43 -7.23 -0.15 0.16 120.40 120.35 1x44 s VAL 81 Ca 0.07 -1.06 -0.01 0.00 -1.81 0.00 0.00 61.98 59.17 1x44 s VAL 81 Cb -0.10 -3.48 0.03 0.00 0.56 0.00 0.00 36.38 33.39 1x44 s VAL 81 CO -0.00 -0.21 0.06 -0.32 -0.31 0.00 0.00 175.10 174.33 1x44 s MET 82 N -4.09 0.00 0.45 4.82 1.75 0.19 -2.41 119.30 120.01 1x44 s MET 82 Ca 0.42 0.23 0.01 0.00 -1.25 0.00 0.00 55.69 55.10 1x44 s MET 82 Cb -0.09 -0.21 -0.00 0.00 2.84 0.00 0.00 34.83 37.37 1x44 s MET 82 CO 0.30 -0.16 0.05 0.25 -0.65 0.00 0.00 175.02 174.81 1x44 n THR 83 N 4.12 0.00 0.06 10.11 -2.24 0.45 -0.02 114.28 126.76 1x44 n THR 83 Ca -0.27 -2.25 0.13 0.00 -2.27 0.00 0.00 64.05 59.39 1x44 n THR 83 Cb 0.51 0.57 0.60 0.00 -2.10 0.00 0.00 70.33 69.91 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 1.37 0.90 -0.28 4.28 1.35 -1.90 -3.28 112.91 115.35 1x44 h THR 84 Ca -0.36 -0.06 -0.24 0.00 -0.55 0.00 0.00 66.41 65.20 1x44 h THR 84 Cb 1.18 0.71 -0.24 0.00 -1.73 0.00 0.00 68.15 68.08 1x44 h THR 84 CO 0.60 0.03 -0.61 0.61 -0.25 0.00 0.00 175.52 175.89 1x44 n GLY 85 N -1.56 1.59 3.56 5.82 0.00 -1.15 -4.61 105.19 108.84 1x44 n GLY 85 Ca 0.05 -0.51 -0.06 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 -1.92 -0.37 0.07 -0.02 0.00 -0.58 -4.05 107.32 100.44 1x44 s GLY 86 Ca 0.21 1.20 -0.17 0.00 0.00 0.00 0.00 44.72 45.96 1x44 s GLY 86 CO -0.06 0.39 0.41 1.62 0.00 0.00 0.00 173.10 175.46 1x44 s GLN 87 N -2.78 0.96 0.09 2.90 0.74 -1.26 -0.41 119.66 119.89 1x44 s GLN 87 Ca 0.08 -0.46 -0.10 0.00 0.05 0.00 0.00 55.36 54.92 1x44 s GLN 87 Cb -0.01 0.43 0.01 0.00 1.10 0.00 0.00 33.01 34.54 1x44 s GLN 87 CO -0.06 -0.35 0.23 0.45 -0.55 0.00 0.00 175.29 175.01 1x44 s SER 88 N -2.24 0.04 0.00 6.67 0.15 -1.01 -4.87 113.70 112.45 1x44 s SER 88 Ca -0.03 -0.54 -0.02 0.00 0.70 0.00 0.00 55.95 56.06 1x44 s SER 88 Cb 0.00 0.36 -0.01 0.00 -1.71 0.00 0.00 66.02 64.66 1x44 s SER 88 CO -0.05 -0.72 0.04 -0.94 1.20 0.00 0.00 173.24 172.76 1x44 s SER 89 N -2.72 0.10 -0.07 5.45 1.04 -1.26 -0.98 113.70 115.25 1x44 s SER 89 Ca 0.03 -0.24 -0.12 0.00 0.48 0.00 0.00 55.95 56.10 1x44 s SER 89 Cb 0.03 0.13 0.03 0.00 0.10 0.00 0.00 66.02 66.31 1x44 s SER 89 CO -0.10 -0.23 0.29 0.00 0.98 0.00 0.00 173.24 174.19 1x44 s ALA 90 N -0.97 -0.73 -0.23 5.32 0.00 -0.16 -4.46 121.76 120.54 1x44 s ALA 90 Ca -0.11 0.61 -0.10 0.00 0.00 0.00 0.00 51.96 52.37 1x44 s ALA 90 Cb -0.06 -0.27 -0.05 0.00 0.00 0.00 0.00 23.12 22.74 1x44 s ALA 90 CO -0.00 -0.19 0.13 0.15 0.00 0.00 0.00 175.76 175.86 1x44 s LYS 91 N -0.43 4.02 -0.36 0.00 1.02 -1.26 -0.35 119.74 122.38 1x44 s LYS 91 Ca -0.05 -0.30 -0.05 0.00 0.02 0.00 0.00 55.97 55.59 1x44 s LYS 91 Cb -0.04 -3.46 0.07 0.00 -0.52 0.00 0.00 37.83 33.88 1x44 s LYS 91 CO 0.02 0.08 0.13 -1.17 -0.92 0.00 0.00 175.35 173.49 1x44 s LEU 92 N 0.97 4.58 -0.44 3.17 2.96 -1.19 -1.98 118.68 126.75 1x44 s LEU 92 Ca 0.07 -1.44 -0.19 0.00 -0.22 0.00 0.00 54.13 52.35 1x44 s LEU 92 Cb -0.13 -1.84 0.03 0.00 0.50 0.00 0.00 46.19 44.74 1x44 s LEU 92 CO 0.03 -0.40 0.55 -0.44 -1.32 0.00 0.00 176.35 174.78 1x44 s SER 93 N 1.60 6.25 -0.18 3.68 0.01 -0.92 -3.51 113.70 120.63 1x44 s SER 93 Ca 0.01 -0.60 -0.20 0.00 1.31 0.00 0.00 55.95 56.46 1x44 s SER 93 Cb -0.21 -2.27 -0.03 0.00 0.21 0.00 0.00 66.02 63.72 1x44 s SER 93 CO 0.00 -0.72 0.60 -0.69 0.41 0.00 0.00 173.24 172.85 1x44 s VAL 94 N 2.49 5.05 0.35 3.43 1.01 -1.25 -2.30 120.40 129.18 1x44 s VAL 94 Ca 0.17 1.15 0.08 0.00 0.00 0.00 0.00 61.98 63.37 1x44 s VAL 94 Cb -0.16 -3.92 -0.03 0.00 0.00 0.00 0.00 36.38 32.26 1x44 s VAL 94 CO 0.15 0.15 0.29 -0.62 0.00 0.00 0.00 175.10 175.08 1x44 s ASP 95 N 1.11 5.18 -0.29 3.32 2.15 0.26 -4.85 116.67 123.55 1x44 s ASP 95 Ca 0.28 -0.57 -0.03 0.00 0.43 0.00 0.00 52.55 52.66 1x44 s ASP 95 Cb -0.16 -0.87 0.04 0.00 -0.30 0.00 0.00 42.92 41.63 1x44 s ASP 95 CO 0.11 -0.40 0.01 -0.76 -0.17 0.00 0.00 175.17 173.95 1x44 s LEU 96 N -4.00 3.74 0.29 -1.34 1.43 -1.26 0.23 118.68 117.77 1x44 s LEU 96 Ca 0.42 -1.05 -0.27 0.00 -1.03 0.00 0.00 54.13 52.20 1x44 s LEU 96 Cb -0.05 -1.74 -0.14 0.00 0.03 0.00 0.00 46.19 44.28 1x44 s LEU 96 CO 0.26 -0.22 0.82 1.17 0.23 0.00 0.00 176.35 178.61 1x44 n LYS 97 N 4.70 0.91 -4.32 1.70 4.81 -1.26 -4.98 118.16 119.72 1x44 n LYS 97 Ca -0.14 0.32 -0.23 0.00 -0.87 0.00 0.00 58.31 57.38 1x44 n LYS 97 Cb 0.45 -1.60 -0.08 0.00 0.02 0.00 0.00 35.03 33.83 1x44 n LYS 97 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1x44 s SER 98 N -0.73 4.40 0.00 3.14 0.15 -1.26 -4.97 113.70 114.43 1x44 s SER 98 Ca 0.61 -0.69 0.00 0.00 0.70 0.00 0.00 55.95 56.57 1x44 s SER 98 Cb -0.73 -0.77 0.00 0.00 -1.71 0.00 0.00 66.02 62.81 1x44 s SER 98 CO 0.59 0.01 0.00 0.61 1.20 0.00 0.00 173.24 175.65 1x44 n GLY 99 N -0.79 0.57 0.00 9.45 0.00 -1.26 -4.67 105.19 108.49 1x44 n GLY 99 Ca -0.07 -2.26 0.08 0.00 0.00 0.00 0.00 46.02 43.77 1x44 n GLY 99 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x44 n PRO 100 N 0.00 0.41 -1.47 1.61 -0.04 -1.26 -4.86 135.00 129.39 1x44 n PRO 100 Ca 0.00 0.04 -0.48 0.00 -0.04 0.00 0.00 63.50 63.02 1x44 n PRO 100 Cb 0.00 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 31.93 1x44 n PRO 100 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1x44 n SER 101 N -1.07 -0.27 -4.57 3.54 2.88 -1.26 -4.69 113.62 108.18 1x44 n SER 101 Ca 0.10 1.15 -0.19 0.00 -1.33 0.00 0.00 58.87 58.60 1x44 n SER 101 Cb 0.07 -1.06 -0.07 0.00 -0.75 0.00 0.00 64.21 62.40 1x44 n SER 101 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1x44 s SER 102 N -0.71 4.30 0.00 -3.46 0.15 -1.26 -5.10 113.70 107.62 1x44 s SER 102 Ca 0.66 -0.55 0.00 0.00 0.70 0.00 0.00 55.95 56.76 1x44 s SER 102 Cb -0.90 -2.57 0.00 0.00 -1.71 0.00 0.00 66.02 60.85 1x44 s SER 102 CO 0.57 -3.62 0.29 0.61 1.20 0.00 0.00 173.24 172.29