#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 6.74 0.46 1.61 0.01 -1.26 -4.93 113.70 116.33 1x44 s SER 2 Ca 0.00 2.42 -0.20 0.00 1.31 0.00 0.00 55.95 59.48 1x44 s SER 2 Cb 0.00 -2.59 -0.14 0.00 0.21 0.00 0.00 66.02 63.50 1x44 s SER 2 CO 0.00 -0.73 0.15 -1.20 0.41 0.00 0.00 173.24 171.87 1x44 n SER 3 N 4.15 -2.57 0.00 2.44 7.64 -1.26 -4.95 113.62 119.07 1x44 n SER 3 Ca 0.13 0.77 0.00 0.00 1.01 0.00 0.00 58.87 60.78 1x44 n SER 3 Cb 0.41 -0.94 0.00 0.00 -1.01 0.00 0.00 64.21 62.67 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 2.23 1.65 3.89 0.23 0.00 -1.26 -5.16 105.19 106.77 1x44 n GLY 4 Ca 0.10 -1.00 -0.29 0.00 0.00 0.00 0.00 46.02 44.83 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 0.00 4.04 -0.75 1.61 0.01 -1.26 -4.90 113.70 112.46 1x44 s SER 5 Ca 0.00 0.68 -0.26 0.00 1.31 0.00 0.00 55.95 57.68 1x44 s SER 5 Cb 0.00 -1.07 -0.10 0.00 0.21 0.00 0.00 66.02 65.06 1x44 s SER 5 CO 0.00 -2.19 2.26 -0.44 0.41 0.00 0.00 173.24 173.28 1x44 s SER 6 N -4.59 4.38 0.81 2.44 0.01 -1.26 -4.93 113.70 110.56 1x44 s SER 6 Ca 0.65 0.10 -0.12 0.00 1.31 0.00 0.00 55.95 57.89 1x44 s SER 6 Cb -0.10 -2.54 0.08 0.00 0.21 0.00 0.00 66.02 63.67 1x44 s SER 6 CO 0.50 -3.32 1.14 -0.83 0.41 0.00 0.00 173.24 171.14 1x44 s GLY 7 N 10.27 1.60 -0.26 3.44 0.00 -1.26 -4.95 107.32 116.16 1x44 s GLY 7 Ca 0.86 -0.47 -0.08 0.00 0.00 0.00 0.00 44.72 45.03 1x44 s GLY 7 CO 0.10 -0.00 0.10 -0.42 0.00 0.00 0.00 173.10 172.88 1x44 s ILE 8 N -3.38 4.54 -0.12 0.90 1.01 -1.26 -4.75 121.20 118.13 1x44 s ILE 8 Ca 0.61 -0.10 -0.07 0.00 0.00 0.00 0.00 60.65 61.10 1x44 s ILE 8 Cb -0.13 -3.13 -0.04 0.00 0.01 0.00 0.00 42.46 39.17 1x44 s ILE 8 CO 0.52 0.32 0.13 -0.04 0.00 0.00 0.00 174.94 175.86 1x44 s MET 9 N 1.65 3.47 -0.70 2.79 -1.94 -1.23 -1.23 119.30 122.11 1x44 s MET 9 Ca 0.06 -0.16 -0.27 0.00 -1.71 0.00 0.00 55.69 53.61 1x44 s MET 9 Cb -0.15 -3.18 0.02 0.00 2.01 0.00 0.00 34.83 33.53 1x44 s MET 9 CO 0.05 0.73 1.37 0.08 -0.01 0.00 0.00 175.02 177.25 1x44 s VAL 10 N -0.89 3.68 0.20 -6.03 1.01 -1.26 0.47 120.40 117.57 1x44 s VAL 10 Ca 0.14 0.42 -0.08 0.00 0.00 0.00 0.00 61.98 62.46 1x44 s VAL 10 Cb -0.12 -4.73 0.09 0.00 0.00 0.00 0.00 36.38 31.62 1x44 s VAL 10 CO 0.03 -1.65 1.68 0.71 0.00 0.00 0.00 175.10 175.87 1x44 h THR 11 N 6.19 1.26 -3.65 3.92 1.35 -1.68 -3.38 112.91 116.92 1x44 h THR 11 Ca -0.27 -1.09 -0.67 0.00 -0.55 0.00 0.00 66.41 63.82 1x44 h THR 11 Cb 1.07 0.73 -0.38 0.00 -1.73 0.00 0.00 68.15 67.84 1x44 h THR 11 CO 1.26 0.40 -0.68 -0.75 -0.25 0.00 0.00 175.52 175.50 1x44 s LYS 12 N -5.10 1.65 0.73 4.72 2.20 -1.13 -4.96 119.74 117.85 1x44 s LYS 12 Ca -0.12 -1.83 -0.15 0.00 -0.36 0.00 0.00 55.97 53.51 1x44 s LYS 12 Cb 0.14 -3.29 0.04 0.00 -1.51 0.00 0.00 37.83 33.21 1x44 s LYS 12 CO 0.85 -0.95 1.20 -0.65 -0.36 0.00 0.00 175.35 175.44 1x44 s GLN 13 N 0.97 2.16 0.84 4.03 -1.52 -1.26 -2.96 119.66 121.93 1x44 s GLN 13 Ca 0.09 1.74 -0.12 0.00 -1.95 0.00 0.00 55.36 55.13 1x44 s GLN 13 Cb -0.20 -1.84 0.10 0.00 -0.22 0.00 0.00 33.01 30.86 1x44 s GLN 13 CO -0.07 -1.81 1.17 -0.51 -0.25 0.00 0.00 175.29 173.82 1x44 s LEU 14 N -5.14 3.02 -0.06 2.90 1.43 -1.26 -4.92 118.68 114.65 1x44 s LEU 14 Ca 0.74 2.24 0.04 0.00 -1.03 0.00 0.00 54.13 56.12 1x44 s LEU 14 Cb -0.29 -4.57 -0.00 0.00 0.03 0.00 0.00 46.19 41.36 1x44 s LEU 14 CO 0.45 -2.76 -0.19 -1.61 0.23 0.00 0.00 176.35 172.47 1x44 s GLU 15 N -4.40 2.20 0.22 1.70 8.01 -1.26 -4.85 118.70 120.31 1x44 s GLU 15 Ca 0.69 -0.69 -0.31 0.00 0.01 0.00 0.00 54.97 54.67 1x44 s GLU 15 Cb -0.25 -1.81 -0.15 0.00 -4.31 0.00 0.00 34.13 27.61 1x44 s GLU 15 CO 0.54 0.22 1.14 -3.47 0.01 0.00 0.00 175.26 173.70 1x44 n ASP 16 N 3.30 1.53 -4.26 -0.19 -0.08 -1.26 -4.81 116.55 110.78 1x44 n ASP 16 Ca -0.19 1.16 -0.23 0.00 -1.51 0.00 0.00 54.79 54.01 1x44 n ASP 16 Cb 0.53 -1.27 -0.13 0.00 2.34 0.00 0.00 41.12 42.59 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 -0.48 1.60 -0.25 5.18 2.01 -0.66 -4.97 115.64 118.06 1x44 s THR 17 Ca 0.67 -1.42 0.01 0.00 0.31 0.00 0.00 61.69 61.25 1x44 s THR 17 Cb -0.77 -1.45 0.07 0.00 0.01 0.00 0.00 72.50 70.36 1x44 s THR 17 CO 0.55 -0.03 -0.01 -0.89 -0.69 0.00 0.00 174.62 173.54 1x44 s THR 18 N -1.09 1.43 0.48 -0.82 2.01 -1.26 -2.43 115.64 113.96 1x44 s THR 18 Ca 0.05 -1.31 0.04 0.00 0.31 0.00 0.00 61.69 60.78 1x44 s THR 18 Cb -0.10 -1.81 -0.02 0.00 0.01 0.00 0.00 72.50 70.58 1x44 s THR 18 CO 0.03 -0.24 0.12 0.00 -0.69 0.00 0.00 174.62 173.84 1x44 s ALA 19 N 1.41 3.90 0.50 7.40 0.00 -0.44 -4.99 121.76 129.56 1x44 s ALA 19 Ca -0.01 -1.24 0.05 0.00 0.00 0.00 0.00 51.96 50.76 1x44 s ALA 19 Cb -0.19 -0.17 0.01 0.00 0.00 0.00 0.00 23.12 22.77 1x44 s ALA 19 CO -0.09 -0.15 0.27 0.71 0.00 0.00 0.00 175.76 176.50 1x44 s TYR 20 N -2.77 1.93 -0.44 0.00 1.51 -1.26 -1.38 117.35 114.93 1x44 s TYR 20 Ca 0.23 -0.80 -0.28 0.00 -1.01 0.00 0.00 57.07 55.21 1x44 s TYR 20 Cb 0.03 -1.87 -0.01 0.00 -0.11 0.00 0.00 41.96 40.00 1x44 s TYR 20 CO 0.13 -0.16 1.68 0.00 -1.11 0.00 0.00 175.55 176.09 1x44 n GLY 22 N 5.40 0.64 3.92 0.00 0.00 -1.05 -4.79 105.19 109.31 1x44 n GLY 22 Ca 0.20 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.95 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 -0.64 2.96 -0.26 1.61 0.41 -0.87 -4.47 118.70 117.45 1x44 s GLU 23 Ca 0.00 -0.04 -0.08 0.00 -0.41 0.00 0.00 54.97 54.43 1x44 s GLU 23 Cb 0.00 -2.30 -0.03 0.00 -1.78 0.00 0.00 34.13 30.01 1x44 s GLU 23 CO 0.00 -0.64 0.10 0.50 -0.49 0.00 0.00 175.26 174.73 1x44 s ARG 24 N -4.94 3.71 0.02 1.61 3.52 -1.26 -0.34 118.95 121.27 1x44 s ARG 24 Ca 0.53 -0.45 -0.13 0.00 -0.13 0.00 0.00 55.73 55.55 1x44 s ARG 24 Cb -0.10 -3.41 -0.06 0.00 -1.56 0.00 0.00 34.95 29.82 1x44 s ARG 24 CO 0.44 -0.19 0.40 0.08 -0.81 0.00 0.00 175.30 175.22 1x44 s VAL 25 N 1.65 5.06 -0.19 7.11 1.01 -0.99 -4.88 120.40 129.16 1x44 s VAL 25 Ca 0.06 0.71 -0.02 0.00 0.00 0.00 0.00 61.98 62.74 1x44 s VAL 25 Cb -0.15 -3.68 0.06 0.00 0.00 0.00 0.00 36.38 32.60 1x44 s VAL 25 CO 0.05 0.49 -0.00 -1.61 0.00 0.00 0.00 175.10 174.04 1x44 s GLU 26 N -1.32 0.99 -0.37 2.72 2.02 -1.26 -0.18 118.70 121.30 1x44 s GLU 26 Ca 0.26 -0.54 -0.13 0.00 0.02 0.00 0.00 54.97 54.58 1x44 s GLU 26 Cb -0.16 -2.15 0.01 0.00 0.10 0.00 0.00 34.13 31.93 1x44 s GLU 26 CO 0.14 -0.58 0.25 -0.51 0.02 0.00 0.00 175.26 174.58 1x44 s LEU 27 N 1.72 4.73 0.02 1.80 1.43 -0.51 -4.91 118.68 122.96 1x44 s LEU 27 Ca -0.02 -0.73 -0.01 0.00 -1.03 0.00 0.00 54.13 52.34 1x44 s LEU 27 Cb -0.17 -2.11 -0.04 0.00 0.03 0.00 0.00 46.19 43.90 1x44 s LEU 27 CO -0.07 -0.34 0.18 -0.70 0.23 0.00 0.00 176.35 175.65 1x44 s GLU 28 N 1.66 3.39 0.19 1.70 2.12 -1.26 -0.74 118.70 125.77 1x44 s GLU 28 Ca 0.05 -0.38 -0.22 0.00 0.36 0.00 0.00 54.97 54.77 1x44 s GLU 28 Cb -0.18 -3.05 0.05 0.00 0.26 0.00 0.00 34.13 31.21 1x44 s GLU 28 CO 0.09 0.65 0.62 0.00 -0.54 0.00 0.00 175.26 176.08 1x44 s GLU 30 N -3.80 1.24 0.35 0.00 2.02 -1.16 0.03 118.70 117.37 1x44 s GLU 30 Ca 0.04 -1.36 0.04 0.00 0.02 0.00 0.00 54.97 53.70 1x44 s GLU 30 Cb -0.02 -1.30 -0.05 0.00 0.10 0.00 0.00 34.13 32.85 1x44 s GLU 30 CO -0.08 0.27 0.07 0.14 0.02 0.00 0.00 175.26 175.68 1x44 s VAL 31 N -1.95 1.08 0.20 2.63 -7.23 -0.82 -2.15 120.40 112.16 1x44 s VAL 31 Ca 0.14 -2.00 -0.01 0.00 -1.81 0.00 0.00 61.98 58.30 1x44 s VAL 31 Cb -0.06 -2.69 -0.06 0.00 0.56 0.00 0.00 36.38 34.12 1x44 s VAL 31 CO 0.06 0.00 1.50 -1.28 -0.31 0.00 0.00 175.10 175.07 1x44 h SER 32 N 2.03 0.50 -1.75 4.85 0.87 -0.31 -3.42 113.55 116.33 1x44 h SER 32 Ca -0.40 -0.29 -0.43 0.00 -1.23 0.00 0.00 61.79 59.45 1x44 h SER 32 Cb 1.25 -0.15 0.03 0.00 -0.44 0.00 0.00 62.40 63.09 1x44 h SER 32 CO 0.67 0.99 -0.20 -1.61 -0.53 0.00 0.00 176.83 176.15 1x44 s GLU 33 N -3.84 2.76 0.17 2.24 2.02 -1.26 -4.98 118.70 115.81 1x44 s GLU 33 Ca -0.06 -1.11 0.05 0.00 0.02 0.00 0.00 54.97 53.87 1x44 s GLU 33 Cb 0.11 -2.69 -0.04 0.00 0.10 0.00 0.00 34.13 31.62 1x44 s GLU 33 CO 0.83 -0.38 0.17 0.16 0.02 0.00 0.00 175.26 176.06 1x44 s ASP 34 N -4.36 5.67 -0.65 -0.19 1.47 -1.26 -4.47 116.67 112.88 1x44 s ASP 34 Ca 0.55 -0.08 -0.07 0.00 1.18 0.00 0.00 52.55 54.13 1x44 s ASP 34 Cb -0.10 -1.53 0.07 0.00 -0.34 0.00 0.00 42.92 41.02 1x44 s ASP 34 CO 0.34 0.06 0.19 -0.67 0.68 0.00 0.00 175.17 175.77 1x44 n ASP 35 N -0.46 -1.61 -4.22 2.11 2.03 -0.16 -4.88 116.55 109.37 1x44 n ASP 35 Ca -0.08 -0.03 -0.29 0.00 0.52 0.00 0.00 54.79 54.90 1x44 n ASP 35 Cb 0.55 -1.46 0.21 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 s ALA 36 N -2.43 0.82 -0.48 -1.67 0.00 -1.26 -5.03 121.76 111.71 1x44 s ALA 36 Ca 0.24 -0.71 0.04 0.00 0.00 0.00 0.00 51.96 51.53 1x44 s ALA 36 Cb -0.14 -2.98 0.13 0.00 0.00 0.00 0.00 23.12 20.13 1x44 s ALA 36 CO 0.30 -3.21 0.23 1.21 0.00 0.00 0.00 175.76 174.28 1x44 s ASN 37 N -3.76 4.30 0.53 0.00 3.84 -1.26 -5.02 114.94 113.57 1x44 s ASN 37 Ca 0.68 -2.84 -0.07 0.00 0.21 0.00 0.00 52.86 50.84 1x44 s ASN 37 Cb -0.13 -1.57 -0.04 0.00 -0.55 0.00 0.00 41.25 38.96 1x44 s ASN 37 CO 0.56 -0.26 0.86 0.68 -2.79 0.00 0.00 177.10 176.16 1x44 s VAL 38 N -0.04 4.81 -0.24 -5.21 -7.23 -1.26 -4.80 120.40 106.42 1x44 s VAL 38 Ca 0.16 0.40 -0.01 0.00 -1.81 0.00 0.00 61.98 60.73 1x44 s VAL 38 Cb -0.25 -3.85 0.03 0.00 0.56 0.00 0.00 36.38 32.87 1x44 s VAL 38 CO -0.01 -0.93 -0.09 -0.54 -0.31 0.00 0.00 175.10 173.22 1x44 s LYS 39 N -4.89 2.78 -0.07 4.82 1.02 0.92 -4.93 119.74 119.40 1x44 s LYS 39 Ca 0.50 -1.01 -0.21 0.00 0.02 0.00 0.00 55.97 55.28 1x44 s LYS 39 Cb -0.11 -2.91 -0.04 0.00 -0.52 0.00 0.00 37.83 34.25 1x44 s LYS 39 CO 0.48 -0.39 0.58 -1.58 -0.92 0.00 0.00 175.35 173.52 1x44 s TRP 40 N 1.29 3.59 -0.03 3.18 0.52 -1.26 0.65 118.94 126.88 1x44 s TRP 40 Ca -0.00 1.10 0.05 0.00 0.02 0.00 0.00 56.10 57.27 1x44 s TRP 40 Cb -0.17 -2.65 -0.01 0.00 -1.15 0.00 0.00 33.47 29.50 1x44 s TRP 40 CO -0.06 0.20 -0.19 -0.06 0.02 0.00 0.00 176.95 176.87 1x44 s PHE 41 N 0.43 1.73 -0.74 -1.98 0.40 0.46 -2.13 117.98 116.15 1x44 s PHE 41 Ca 0.31 -0.39 -0.11 0.00 -0.60 0.00 0.00 56.93 56.14 1x44 s PHE 41 Cb -0.17 -1.13 0.19 0.00 0.51 0.00 0.00 43.02 42.42 1x44 s PHE 41 CO 0.15 -0.08 0.64 0.21 0.70 0.00 0.00 175.22 176.84 1x44 s LYS 42 N -0.28 3.24 -0.67 0.44 2.20 0.17 -1.21 119.74 123.63 1x44 s LYS 42 Ca 0.03 -2.40 -0.02 0.00 -0.36 0.00 0.00 55.97 53.23 1x44 s LYS 42 Cb -0.09 -4.22 0.00 0.00 -1.51 0.00 0.00 37.83 32.02 1x44 s LYS 42 CO 0.00 -1.26 0.23 -1.71 -0.36 0.00 0.00 175.35 172.26 1x44 n ASN 43 N 3.98 -3.44 0.00 1.43 2.85 0.10 -3.06 115.26 117.12 1x44 n ASN 43 Ca 0.09 -0.11 0.00 0.00 -0.11 0.00 0.00 54.58 54.45 1x44 n ASN 43 Cb 0.44 -2.38 0.00 0.00 1.24 0.00 0.00 39.78 39.07 1x44 n ASN 43 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1x44 n GLY 44 N -1.07 2.94 3.79 8.20 0.00 -1.26 -5.01 105.19 112.78 1x44 n GLY 44 Ca -0.05 -0.02 -0.34 0.00 0.00 0.00 0.00 46.02 45.61 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 3.52 -0.14 1.61 -1.05 -1.17 -4.97 118.70 116.50 1x44 s GLU 45 Ca 0.00 1.46 -0.19 0.00 -0.15 0.00 0.00 54.97 56.09 1x44 s GLU 45 Cb 0.00 -2.04 -0.04 0.00 -0.44 0.00 0.00 34.13 31.61 1x44 s GLU 45 CO 0.00 -0.68 0.51 -2.00 0.95 0.00 0.00 175.26 174.04 1x44 s GLU 46 N -3.36 4.30 -0.01 -4.83 2.12 -1.26 -0.66 118.70 115.00 1x44 s GLU 46 Ca 0.69 0.48 -0.19 0.00 0.36 0.00 0.00 54.97 56.32 1x44 s GLU 46 Cb -0.20 -3.48 -0.05 0.00 0.26 0.00 0.00 34.13 30.66 1x44 s GLU 46 CO 0.25 0.04 0.55 0.42 -0.54 0.00 0.00 175.26 175.98 1x44 s ILE 47 N 0.98 4.95 -0.41 -3.70 1.01 -0.90 -4.92 121.20 118.22 1x44 s ILE 47 Ca 0.27 1.14 0.03 0.00 0.00 0.00 0.00 60.65 62.08 1x44 s ILE 47 Cb -0.15 -3.88 0.12 0.00 0.01 0.00 0.00 42.46 38.55 1x44 s ILE 47 CO 0.11 0.44 0.16 -0.63 0.00 0.00 0.00 174.94 175.02 1x44 s ILE 48 N -0.28 1.87 0.06 2.92 -1.09 -1.26 -4.81 121.20 118.61 1x44 s ILE 48 Ca 0.29 -2.48 -0.01 0.00 -2.23 0.00 0.00 60.65 56.22 1x44 s ILE 48 Cb -0.18 -2.35 0.02 0.00 -1.58 0.00 0.00 42.46 38.37 1x44 s ILE 48 CO 0.16 -0.74 0.06 -0.81 -1.23 0.00 0.00 174.94 172.37 1x44 n PRO 49 N 3.89 -1.14 -1.45 2.79 -0.04 -1.26 -4.95 135.00 132.84 1x44 n PRO 49 Ca 0.04 -0.09 0.00 0.00 -0.04 0.00 0.00 63.50 63.41 1x44 n PRO 49 Cb 0.37 -0.09 0.00 0.00 -0.04 0.00 0.00 33.50 33.75 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 2.06 0.20 3.70 0.55 0.00 -1.26 -5.01 105.19 105.43 1x44 n GLY 50 Ca 0.01 -1.65 -0.42 0.00 0.00 0.00 0.00 46.02 43.96 1x44 n GLY 50 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x44 s PRO 51 N -2.00 4.29 -1.05 1.61 0.04 -1.26 -2.98 135.00 133.65 1x44 s PRO 51 Ca 0.00 2.03 -0.06 0.00 0.04 0.00 0.00 61.00 63.01 1x44 s PRO 51 Cb 0.00 -3.48 0.01 0.00 0.04 0.00 0.00 34.50 31.06 1x44 s PRO 51 CO 0.00 -0.55 0.82 1.63 0.04 0.00 0.00 177.00 178.94 1x44 n LYS 52 N 4.97 -5.60 -4.20 4.56 5.02 -1.26 -5.02 118.16 116.64 1x44 n LYS 52 Ca 0.13 0.63 -0.23 0.00 -2.02 0.00 0.00 58.31 56.82 1x44 n LYS 52 Cb 0.43 -5.05 -0.06 0.00 -0.02 0.00 0.00 35.03 30.33 1x44 n LYS 52 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 1x44 s SER 53 N -3.16 4.76 -0.03 4.39 0.01 -1.16 -5.05 113.70 113.46 1x44 s SER 53 Ca 0.40 -0.62 -0.22 0.00 1.31 0.00 0.00 55.95 56.82 1x44 s SER 53 Cb -0.18 -0.90 -0.24 0.00 0.21 0.00 0.00 66.02 64.91 1x44 s SER 53 CO 0.50 -0.11 1.04 0.03 0.41 0.00 0.00 173.24 175.12 1x44 h ARG 54 N 1.70 0.29 -6.09 12.44 3.08 -1.92 -3.45 114.38 120.45 1x44 h ARG 54 Ca -0.45 -0.33 -0.58 0.00 0.07 0.00 0.00 59.98 58.69 1x44 h ARG 54 Cb 1.25 0.10 -0.05 0.00 0.08 0.00 0.00 29.97 31.34 1x44 h ARG 54 CO 0.61 1.04 -0.08 0.71 -1.07 0.00 0.00 179.97 181.18 1x44 s TYR 55 N -3.08 3.72 -0.21 3.04 2.02 -1.26 -2.70 117.35 118.87 1x44 s TYR 55 Ca -0.14 1.14 -0.03 0.00 -0.37 0.00 0.00 57.07 57.67 1x44 s TYR 55 Cb 0.02 -2.48 0.07 0.00 -0.40 0.00 0.00 41.96 39.17 1x44 s TYR 55 CO 0.79 0.50 0.06 1.03 -1.57 0.00 0.00 175.55 176.35 1x44 s ARG 56 N -0.67 0.53 -0.39 -0.62 0.52 -1.03 -4.11 118.95 113.18 1x44 s ARG 56 Ca 0.28 -0.47 -0.21 0.00 -0.52 0.00 0.00 55.73 54.81 1x44 s ARG 56 Cb -0.18 -1.97 0.01 0.00 0.52 0.00 0.00 34.95 33.34 1x44 s ARG 56 CO 0.16 -0.73 0.68 0.42 0.02 0.00 0.00 175.30 175.86 1x44 s ILE 57 N 1.89 4.81 0.07 1.52 1.01 -1.26 -2.75 121.20 126.48 1x44 s ILE 57 Ca 0.02 0.48 0.04 0.00 0.00 0.00 0.00 60.65 61.19 1x44 s ILE 57 Cb -0.17 -4.17 -0.04 0.00 0.01 0.00 0.00 42.46 38.09 1x44 s ILE 57 CO -0.13 -0.47 0.01 -0.60 0.00 0.00 0.00 174.94 173.75 1x44 s ARG 58 N 2.90 2.66 -0.23 2.79 3.52 -1.02 -5.01 118.95 124.56 1x44 s ARG 58 Ca 0.26 -0.76 0.00 0.00 -0.13 0.00 0.00 55.73 55.10 1x44 s ARG 58 Cb -0.14 -2.60 0.03 0.00 -1.56 0.00 0.00 34.95 30.68 1x44 s ARG 58 CO 0.18 0.56 -0.12 0.08 -0.81 0.00 0.00 175.30 175.19 1x44 s VAL 59 N -1.27 2.45 -0.27 7.11 1.01 -1.26 -2.22 120.40 125.95 1x44 s VAL 59 Ca 0.25 -1.11 0.02 0.00 0.00 0.00 0.00 61.98 61.15 1x44 s VAL 59 Cb -0.12 -2.21 0.07 0.00 0.00 0.00 0.00 36.38 34.12 1x44 s VAL 59 CO 0.17 0.28 -0.06 -1.61 0.00 0.00 0.00 175.10 173.89 1x44 s GLU 60 N 1.27 1.85 6.24 2.72 0.41 -0.69 -5.03 118.70 125.47 1x44 s GLU 60 Ca 0.00 -1.33 0.00 0.00 -0.41 0.00 0.00 54.97 53.23 1x44 s GLU 60 Cb -0.16 -2.82 0.00 0.00 -1.78 0.00 0.00 34.13 29.37 1x44 s GLU 60 CO -0.08 -0.66 0.00 0.41 -0.49 0.00 0.00 175.26 174.44 1x44 n GLY 61 N 4.49 1.67 0.35 -1.39 0.00 -1.26 -1.04 105.19 108.00 1x44 n GLY 61 Ca -0.10 0.37 0.07 0.00 0.00 0.00 0.00 46.02 46.36 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 1.65 2.26 -4.42 1.61 5.02 -1.26 -0.98 118.16 122.04 1x44 n LYS 62 Ca 0.00 -2.37 -0.21 0.00 -2.02 0.00 0.00 58.31 53.71 1x44 n LYS 62 Cb 0.00 -1.46 -0.16 0.00 -0.02 0.00 0.00 35.03 33.39 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 -2.26 1.04 0.40 1.97 -2.85 -0.21 -1.95 119.74 115.89 1x44 s LYS 63 Ca 0.27 -0.32 0.04 0.00 -1.00 0.00 0.00 55.97 54.96 1x44 s LYS 63 Cb 0.22 -0.96 -0.00 0.00 -2.06 0.00 0.00 37.83 35.03 1x44 s LYS 63 CO 0.06 0.11 0.57 -1.01 0.10 0.00 0.00 175.35 175.18 1x44 s HIS 64 N 0.24 3.09 -0.22 1.78 3.76 0.10 -1.71 115.29 122.33 1x44 s HIS 64 Ca -0.04 -0.08 -0.04 0.00 -0.15 0.00 0.00 55.06 54.75 1x44 s HIS 64 Cb -0.09 -2.21 0.12 0.00 1.11 0.00 0.00 32.58 31.50 1x44 s HIS 64 CO 0.01 -0.25 0.34 0.42 -0.85 0.00 0.00 174.74 174.41 1x44 s ILE 65 N -2.37 -0.54 -0.49 0.60 1.09 -0.94 -1.64 121.20 116.91 1x44 s ILE 65 Ca 0.48 -0.03 -0.17 0.00 -1.10 0.00 0.00 60.65 59.83 1x44 s ILE 65 Cb -0.10 -0.74 0.07 0.00 -1.06 0.00 0.00 42.46 40.63 1x44 s ILE 65 CO 0.34 -0.10 0.52 -0.22 -0.10 0.00 0.00 174.94 175.38 1x44 s LEU 66 N 2.50 5.29 -0.02 2.97 2.96 0.09 -2.43 118.68 130.03 1x44 s LEU 66 Ca 0.09 -1.12 -0.13 0.00 -0.22 0.00 0.00 54.13 52.75 1x44 s LEU 66 Cb -0.15 -2.32 -0.05 0.00 0.50 0.00 0.00 46.19 44.17 1x44 s LEU 66 CO -0.14 -0.78 0.35 -0.51 -1.32 0.00 0.00 176.35 173.95 1x44 s ILE 67 N 2.16 5.13 -0.15 6.68 -1.16 -1.11 -1.42 121.20 131.32 1x44 s ILE 67 Ca 0.10 0.69 0.01 0.00 -0.51 0.00 0.00 60.65 60.93 1x44 s ILE 67 Cb -0.22 -3.64 0.02 0.00 0.61 0.00 0.00 42.46 39.23 1x44 s ILE 67 CO 0.09 0.57 -0.18 -0.63 -2.81 0.00 0.00 174.94 171.99 1x44 s ILE 68 N -1.09 1.82 -0.56 2.00 1.01 0.74 -2.45 121.20 122.67 1x44 s ILE 68 Ca 0.23 -0.80 -0.22 0.00 0.00 0.00 0.00 60.65 59.85 1x44 s ILE 68 Cb -0.16 -1.66 0.05 0.00 0.01 0.00 0.00 42.46 40.71 1x44 s ILE 68 CO 0.12 0.50 0.85 -1.61 0.00 0.00 0.00 174.94 174.80 1x44 s GLU 69 N 1.26 3.24 0.00 2.79 2.02 -1.10 -2.36 118.70 124.55 1x44 s GLU 69 Ca 0.02 -0.54 0.00 0.00 0.02 0.00 0.00 54.97 54.47 1x44 s GLU 69 Cb -0.13 -4.10 0.00 0.00 0.10 0.00 0.00 34.13 30.00 1x44 s GLU 69 CO -0.09 -1.47 0.00 0.41 0.02 0.00 0.00 175.26 174.13 1x44 n GLY 70 N 5.17 -0.09 3.56 -1.39 0.00 -1.17 -4.94 105.19 106.34 1x44 n GLY 70 Ca -0.02 -0.34 -0.42 0.00 0.00 0.00 0.00 46.02 45.24 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 -0.65 2.98 0.39 4.61 0.00 0.54 -4.76 121.76 124.87 1x44 s ALA 71 Ca 0.00 -1.00 0.08 0.00 0.00 0.00 0.00 51.96 51.04 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 -2.72 0.29 0.95 0.00 0.00 0.00 175.76 174.28 1x44 s THR 72 N 4.91 2.81 0.43 0.00 -4.23 -1.26 -2.52 115.64 115.77 1x44 s THR 72 Ca 0.39 -1.46 0.22 0.00 -1.18 0.00 0.00 61.69 59.66 1x44 s THR 72 Cb -0.09 -3.03 0.42 0.00 1.34 0.00 0.00 72.50 71.15 1x44 s THR 72 CO 0.22 -0.06 1.78 0.11 -0.54 0.00 0.00 174.62 176.14 1x44 h LYS 73 N 1.22 0.30 -0.58 3.99 6.56 -1.95 0.29 116.57 126.39 1x44 h LYS 73 Ca -0.43 -0.02 -0.09 0.00 -1.06 0.00 0.00 60.65 59.06 1x44 h LYS 73 Cb 1.26 -0.07 -0.02 0.00 -0.57 0.00 0.00 32.23 32.83 1x44 h LYS 73 CO 0.61 0.20 0.02 0.00 -2.06 0.00 0.00 179.45 178.22 1x44 h ALA 74 N 1.58 0.78 0.00 3.86 0.00 -1.98 -2.47 119.26 121.04 1x44 h ALA 74 Ca 0.58 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 1x44 h ALA 74 Cb 1.63 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 19.20 1x44 h ALA 74 CO -0.23 0.60 -0.05 -0.44 0.00 0.00 0.00 179.25 179.13 1x44 h ASP 75 N 0.91 0.00 -0.55 0.00 3.32 -0.82 -3.40 116.42 115.87 1x44 h ASP 75 Ca 0.17 0.00 -0.13 0.00 0.02 0.00 0.00 57.03 57.09 1x44 h ASP 75 Cb 0.52 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.05 1x44 h ASP 75 CO 0.03 0.05 0.35 0.00 -1.72 0.00 0.00 179.24 177.94 1x44 s ALA 76 N -3.75 1.09 0.27 3.45 0.00 -0.78 -4.85 121.76 117.19 1x44 s ALA 76 Ca 0.00 -1.03 -0.09 0.00 0.00 0.00 0.00 51.96 50.84 1x44 s ALA 76 Cb 0.10 -4.56 -0.01 0.00 0.00 0.00 0.00 23.12 18.65 1x44 s ALA 76 CO 0.55 -5.45 0.44 0.00 0.00 0.00 0.00 175.76 171.30 1x44 s ALA 77 N 12.92 0.14 -0.50 0.00 0.00 -1.24 -4.95 121.76 128.15 1x44 s ALA 77 Ca 0.84 -1.12 -0.28 0.00 0.00 0.00 0.00 51.96 51.40 1x44 s ALA 77 Cb -0.11 1.12 0.01 0.00 0.00 0.00 0.00 23.12 24.14 1x44 s ALA 77 CO 0.06 -0.81 1.39 -2.00 0.00 0.00 0.00 175.76 174.40 1x44 s GLU 78 N -3.78 3.44 -0.41 0.00 2.12 -1.26 -3.39 118.70 115.43 1x44 s GLU 78 Ca 0.26 0.66 -0.24 0.00 0.36 0.00 0.00 54.97 56.00 1x44 s GLU 78 Cb 0.00 -4.07 0.02 0.00 0.26 0.00 0.00 34.13 30.34 1x44 s GLU 78 CO 0.12 -1.75 0.85 0.71 -0.54 0.00 0.00 175.26 174.65 1x44 s TYR 79 N 5.70 3.03 -0.07 5.30 1.51 -0.03 -0.72 117.35 132.08 1x44 s TYR 79 Ca 0.56 0.48 0.05 0.00 -1.01 0.00 0.00 57.07 57.14 1x44 s TYR 79 Cb -0.12 -3.66 -0.01 0.00 -0.11 0.00 0.00 41.96 38.06 1x44 s TYR 79 CO 0.29 -0.91 -0.24 -1.12 -1.11 0.00 0.00 175.55 172.47 1x44 s SER 80 N 2.03 2.95 0.20 2.29 0.01 -0.35 -0.96 113.70 119.86 1x44 s SER 80 Ca 0.34 -0.50 0.03 0.00 1.31 0.00 0.00 55.95 57.13 1x44 s SER 80 Cb -0.12 -0.97 -0.03 0.00 0.21 0.00 0.00 66.02 65.11 1x44 s SER 80 CO 0.21 0.21 0.33 0.68 0.41 0.00 0.00 173.24 175.08 1x44 s VAL 81 N 0.01 5.29 -0.04 3.43 -7.23 -0.31 -0.40 120.40 121.15 1x44 s VAL 81 Ca -0.08 -0.80 0.01 0.00 -1.81 0.00 0.00 61.98 59.30 1x44 s VAL 81 Cb -0.15 -3.80 0.02 0.00 0.56 0.00 0.00 36.38 33.01 1x44 s VAL 81 CO 0.05 -0.21 -0.05 -0.32 -0.31 0.00 0.00 175.10 174.26 1x44 s MET 82 N -3.60 0.77 0.44 4.82 1.75 0.21 -2.01 119.30 121.69 1x44 s MET 82 Ca 0.35 -0.13 0.03 0.00 -1.25 0.00 0.00 55.69 54.69 1x44 s MET 82 Cb -0.10 -0.77 -0.04 0.00 2.84 0.00 0.00 34.83 36.76 1x44 s MET 82 CO 0.29 -0.03 0.04 0.95 -0.65 0.00 0.00 175.02 175.62 1x44 s THR 83 N 0.68 1.19 -1.30 10.11 -4.23 0.10 -0.05 115.64 122.15 1x44 s THR 83 Ca -0.09 -2.00 0.05 0.00 -1.18 0.00 0.00 61.69 58.47 1x44 s THR 83 Cb -0.12 -2.47 0.07 0.00 1.34 0.00 0.00 72.50 71.32 1x44 s THR 83 CO 0.00 0.00 1.03 0.35 -0.54 0.00 0.00 174.62 175.47 1x44 n THR 84 N -1.03 1.19 -2.61 3.99 -2.24 -1.26 -3.44 114.28 108.87 1x44 n THR 84 Ca -0.11 0.30 -0.02 0.00 -2.27 0.00 0.00 64.05 61.95 1x44 n THR 84 Cb 0.66 -1.22 0.06 0.00 -2.10 0.00 0.00 70.33 67.73 1x44 n THR 84 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1x44 n GLY 85 N -0.93 0.38 3.60 3.38 0.00 -1.12 -4.21 105.19 106.30 1x44 n GLY 85 Ca 0.02 -0.08 -0.04 0.00 0.00 0.00 0.00 46.02 45.92 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 -0.56 -0.24 -0.09 -0.02 0.00 -0.36 -3.54 107.32 102.50 1x44 s GLY 86 Ca 0.06 1.79 -0.18 0.00 0.00 0.00 0.00 44.72 46.39 1x44 s GLY 86 CO -0.06 0.63 0.43 -0.86 0.00 0.00 0.00 173.10 173.25 1x44 s GLN 87 N -2.16 0.66 0.11 2.90 -2.07 -1.26 0.02 119.66 117.86 1x44 s GLN 87 Ca 0.09 0.26 -0.00 0.00 -1.82 0.00 0.00 55.36 53.89 1x44 s GLN 87 Cb -0.01 0.31 -0.04 0.00 -1.09 0.00 0.00 33.01 32.18 1x44 s GLN 87 CO -0.05 -0.15 0.00 0.45 -1.32 0.00 0.00 175.29 174.23 1x44 s SER 88 N -0.57 0.64 0.01 12.60 0.15 -0.85 -4.93 113.70 120.76 1x44 s SER 88 Ca -0.07 -1.11 -0.06 0.00 0.70 0.00 0.00 55.95 55.41 1x44 s SER 88 Cb -0.03 0.21 -0.00 0.00 -1.71 0.00 0.00 66.02 64.48 1x44 s SER 88 CO 0.03 -0.63 0.10 -0.44 1.20 0.00 0.00 173.24 173.51 1x44 s SER 89 N -3.03 0.08 0.12 5.45 0.01 -1.26 -1.16 113.70 113.90 1x44 s SER 89 Ca 0.17 -0.30 -0.15 0.00 1.31 0.00 0.00 55.95 56.98 1x44 s SER 89 Cb 0.07 0.19 0.03 0.00 0.21 0.00 0.00 66.02 66.52 1x44 s SER 89 CO -0.02 -0.38 0.38 0.00 0.41 0.00 0.00 173.24 173.64 1x44 s ALA 90 N -1.55 -0.87 -0.07 1.44 0.00 -0.13 -4.54 121.76 116.03 1x44 s ALA 90 Ca -0.14 -0.08 0.00 0.00 0.00 0.00 0.00 51.96 51.74 1x44 s ALA 90 Cb -0.07 0.66 -0.03 0.00 0.00 0.00 0.00 23.12 23.67 1x44 s ALA 90 CO 0.00 -0.62 -0.06 0.15 0.00 0.00 0.00 175.76 175.23 1x44 s LYS 91 N -3.74 2.82 -0.14 0.00 1.02 -1.26 -0.85 119.74 117.60 1x44 s LYS 91 Ca 0.03 -0.53 -0.00 0.00 0.02 0.00 0.00 55.97 55.48 1x44 s LYS 91 Cb 0.02 -2.63 0.03 0.00 -0.52 0.00 0.00 37.83 34.73 1x44 s LYS 91 CO -0.11 0.64 -0.09 -1.17 -0.92 0.00 0.00 175.35 173.70 1x44 s LEU 92 N -0.75 1.42 -0.07 3.17 2.96 -1.22 -1.66 118.68 122.53 1x44 s LEU 92 Ca 0.11 -0.44 -0.03 0.00 -0.22 0.00 0.00 54.13 53.56 1x44 s LEU 92 Cb -0.11 -0.94 -0.04 0.00 0.50 0.00 0.00 46.19 45.60 1x44 s LEU 92 CO 0.02 -0.12 0.05 -0.44 -1.32 0.00 0.00 176.35 174.53 1x44 s SER 93 N 1.63 5.56 -0.18 3.68 0.01 -1.02 -3.59 113.70 119.79 1x44 s SER 93 Ca 0.04 0.21 0.01 0.00 1.31 0.00 0.00 55.95 57.51 1x44 s SER 93 Cb -0.13 -1.62 0.01 0.00 0.21 0.00 0.00 66.02 64.49 1x44 s SER 93 CO -0.09 0.36 -0.18 -0.69 0.41 0.00 0.00 173.24 173.06 1x44 s VAL 94 N -0.98 2.31 0.38 3.43 1.01 -1.25 -1.32 120.40 123.97 1x44 s VAL 94 Ca 0.16 -0.87 0.08 0.00 0.00 0.00 0.00 61.98 61.35 1x44 s VAL 94 Cb -0.12 -1.98 -0.04 0.00 0.00 0.00 0.00 36.38 34.25 1x44 s VAL 94 CO 0.05 0.52 0.23 -0.62 0.00 0.00 0.00 175.10 175.29 1x44 s ASP 95 N 1.18 4.78 -0.22 3.32 2.15 -0.48 -4.83 116.67 122.58 1x44 s ASP 95 Ca 0.02 -0.81 -0.07 0.00 0.43 0.00 0.00 52.55 52.12 1x44 s ASP 95 Cb -0.14 -0.65 -0.03 0.00 -0.30 0.00 0.00 42.92 41.80 1x44 s ASP 95 CO -0.08 -0.46 0.05 -0.76 -0.17 0.00 0.00 175.17 173.75 1x44 s LEU 96 N -3.95 3.51 -0.96 -1.34 1.43 -1.26 0.13 118.68 116.23 1x44 s LEU 96 Ca 0.42 -0.12 -0.17 0.00 -1.03 0.00 0.00 54.13 53.22 1x44 s LEU 96 Cb -0.01 -1.91 0.15 0.00 0.03 0.00 0.00 46.19 44.44 1x44 s LEU 96 CO 0.24 0.05 1.14 -0.75 0.23 0.00 0.00 176.35 177.26 1x44 s LYS 97 N 1.10 3.68 -0.27 1.70 2.47 -1.26 -4.91 119.74 122.25 1x44 s LYS 97 Ca 0.04 -1.97 -0.01 0.00 -1.56 0.00 0.00 55.97 52.47 1x44 s LYS 97 Cb -0.14 -4.89 0.16 0.00 -1.46 0.00 0.00 37.83 31.49 1x44 s LYS 97 CO 0.03 -1.72 0.44 -1.12 0.16 0.00 0.00 175.35 173.14 1x44 s SER 98 N 3.34 -0.15 0.00 1.43 0.01 -1.26 -5.08 113.70 111.99 1x44 s SER 98 Ca 0.33 0.19 -0.03 0.00 1.31 0.00 0.00 55.95 57.75 1x44 s SER 98 Cb -0.05 1.37 0.01 0.00 0.21 0.00 0.00 66.02 67.56 1x44 s SER 98 CO -0.08 -0.31 0.13 0.61 0.41 0.00 0.00 173.24 174.00 1x44 n GLY 99 N 5.38 0.68 3.61 3.44 0.00 -1.26 -5.17 105.19 111.86 1x44 n GLY 99 Ca -0.01 -0.87 -0.30 0.00 0.00 0.00 0.00 46.02 44.84 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 -2.00 -0.89 -0.16 1.61 0.04 -1.26 -5.06 135.00 127.27 1x44 s PRO 100 Ca 0.03 0.05 -0.01 0.00 0.04 0.00 0.00 61.00 61.11 1x44 s PRO 100 Cb -0.00 -1.62 0.04 0.00 0.04 0.00 0.00 34.50 32.96 1x44 s PRO 100 CO 0.00 -3.52 -0.04 -1.54 0.04 0.00 0.00 177.00 171.94 1x44 s SER 101 N -3.80 2.71 1.01 6.66 1.04 -1.26 -5.13 113.70 114.93 1x44 s SER 101 Ca 0.70 -0.62 -0.14 0.00 0.48 0.00 0.00 55.95 56.37 1x44 s SER 101 Cb -0.12 -0.84 0.08 0.00 0.10 0.00 0.00 66.02 65.24 1x44 s SER 101 CO 0.56 -0.20 0.37 -1.54 0.98 0.00 0.00 173.24 173.42 1x44 n SER 102 N 4.92 -2.00 0.00 7.02 3.41 -1.26 -5.36 113.62 120.35 1x44 n SER 102 Ca -0.11 0.18 0.00 0.00 -0.26 0.00 0.00 58.87 58.68 1x44 n SER 102 Cb 0.48 -1.16 0.00 0.00 -0.26 0.00 0.00 64.21 63.27 1x44 n SER 102 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49