#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x44 s SER 2 N 0.00 0.05 0.21 1.61 0.15 -1.26 -5.18 113.70 109.28 1x44 s SER 2 Ca 0.00 -0.84 -0.04 0.00 0.70 0.00 0.00 55.95 55.77 1x44 s SER 2 Cb 0.00 0.42 -0.03 0.00 -1.71 0.00 0.00 66.02 64.70 1x44 s SER 2 CO 0.00 -0.87 0.22 -0.94 1.20 0.00 0.00 173.24 172.85 1x44 s SER 3 N -2.95 0.09 0.00 5.45 1.04 -1.26 -5.16 113.70 110.91 1x44 s SER 3 Ca 0.15 -1.26 0.00 0.00 0.48 0.00 0.00 55.95 55.32 1x44 s SER 3 Cb 0.04 0.43 0.00 0.00 0.10 0.00 0.00 66.02 66.59 1x44 s SER 3 CO -0.02 -0.91 0.00 0.61 0.98 0.00 0.00 173.24 173.90 1x44 n GLY 4 N -0.29 0.81 3.21 7.32 0.00 -1.26 -5.16 105.19 109.82 1x44 n GLY 4 Ca 0.01 0.60 0.04 0.00 0.00 0.00 0.00 46.02 46.67 1x44 n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1x44 s SER 5 N 0.00 -0.34 -0.49 1.61 0.15 -1.26 -5.12 113.70 108.24 1x44 s SER 5 Ca 0.00 0.33 -0.05 0.00 0.70 0.00 0.00 55.95 56.93 1x44 s SER 5 Cb 0.00 1.33 0.13 0.00 -1.71 0.00 0.00 66.02 65.77 1x44 s SER 5 CO 0.00 -0.06 0.32 -0.94 1.20 0.00 0.00 173.24 173.75 1x44 s SER 6 N 2.62 5.43 0.49 5.45 1.04 -1.26 -5.03 113.70 122.43 1x44 s SER 6 Ca -0.02 -2.22 0.00 0.00 0.48 0.00 0.00 55.95 54.19 1x44 s SER 6 Cb -0.07 -1.90 0.00 0.00 0.10 0.00 0.00 66.02 64.16 1x44 s SER 6 CO -0.13 -0.54 0.00 0.61 0.98 0.00 0.00 173.24 174.15 1x44 n GLY 7 N 4.39 -1.65 3.27 7.32 0.00 -1.26 -4.81 105.19 112.44 1x44 n GLY 7 Ca -0.01 -1.16 -0.33 0.00 0.00 0.00 0.00 46.02 44.53 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 -1.32 2.58 -0.10 -0.61 1.01 -1.25 -4.77 121.20 116.73 1x44 s ILE 8 Ca 0.00 -0.82 -0.03 0.00 0.00 0.00 0.00 60.65 59.80 1x44 s ILE 8 Cb 0.00 -2.06 -0.04 0.00 0.01 0.00 0.00 42.46 40.37 1x44 s ILE 8 CO 0.00 0.53 0.04 -0.04 0.00 0.00 0.00 174.94 175.48 1x44 s MET 9 N 0.58 3.14 -0.69 2.79 -1.94 -1.25 -1.22 119.30 120.71 1x44 s MET 9 Ca -0.10 -0.32 -0.26 0.00 -1.71 0.00 0.00 55.69 53.30 1x44 s MET 9 Cb -0.16 -2.92 0.04 0.00 2.01 0.00 0.00 34.83 33.80 1x44 s MET 9 CO 0.03 0.72 1.17 0.08 -0.01 0.00 0.00 175.02 177.01 1x44 s VAL 10 N -0.91 3.95 0.05 -6.03 1.01 -1.26 0.05 120.40 117.26 1x44 s VAL 10 Ca 0.14 0.25 -0.23 0.00 0.00 0.00 0.00 61.98 62.14 1x44 s VAL 10 Cb -0.12 -4.82 -0.14 0.00 0.00 0.00 0.00 36.38 31.30 1x44 s VAL 10 CO 0.03 -1.66 1.50 0.71 0.00 0.00 0.00 175.10 175.67 1x44 h THR 11 N 6.03 1.23 -3.50 3.92 1.35 -1.66 -3.38 112.91 116.90 1x44 h THR 11 Ca -0.28 -0.72 -0.73 0.00 -0.55 0.00 0.00 66.41 64.13 1x44 h THR 11 Cb 1.06 1.54 -0.31 0.00 -1.73 0.00 0.00 68.15 68.71 1x44 h THR 11 CO 1.23 0.20 -0.27 -0.75 -0.25 0.00 0.00 175.52 175.68 1x44 s LYS 12 N -5.08 2.75 0.74 4.72 2.20 -1.15 -4.98 119.74 118.95 1x44 s LYS 12 Ca -0.14 -2.19 -0.14 0.00 -0.36 0.00 0.00 55.97 53.14 1x44 s LYS 12 Cb 0.05 -3.97 0.05 0.00 -1.51 0.00 0.00 37.83 32.45 1x44 s LYS 12 CO 0.69 -1.21 1.16 -0.65 -0.36 0.00 0.00 175.35 174.99 1x44 s GLN 13 N 0.60 2.16 0.53 4.03 -1.52 -1.26 -3.13 119.66 121.07 1x44 s GLN 13 Ca 0.12 1.58 -0.22 0.00 -1.95 0.00 0.00 55.36 54.89 1x44 s GLN 13 Cb -0.20 -1.86 -0.05 0.00 -0.22 0.00 0.00 33.01 30.68 1x44 s GLN 13 CO -0.04 -1.78 1.29 -0.51 -0.25 0.00 0.00 175.29 174.01 1x44 s LEU 14 N -5.36 3.87 -0.04 2.90 1.43 -1.26 -4.96 118.68 115.26 1x44 s LEU 14 Ca 0.70 2.60 0.06 0.00 -1.03 0.00 0.00 54.13 56.47 1x44 s LEU 14 Cb -0.25 -4.30 -0.02 0.00 0.03 0.00 0.00 46.19 41.65 1x44 s LEU 14 CO 0.47 -1.41 -0.23 -1.83 0.23 0.00 0.00 176.35 173.59 1x44 s GLU 15 N -2.90 2.30 0.15 1.70 -1.05 -1.26 -4.72 118.70 112.92 1x44 s GLU 15 Ca 0.70 -0.86 -0.33 0.00 -0.15 0.00 0.00 54.97 54.33 1x44 s GLU 15 Cb -0.36 -2.16 -0.17 0.00 -0.44 0.00 0.00 34.13 31.00 1x44 s GLU 15 CO 0.43 0.54 0.92 -3.47 0.95 0.00 0.00 175.26 174.63 1x44 n ASP 16 N 2.51 0.18 -4.11 0.83 -0.08 -1.26 -4.74 116.55 109.87 1x44 n ASP 16 Ca -0.17 1.15 -0.22 0.00 -1.51 0.00 0.00 54.79 54.04 1x44 n ASP 16 Cb 0.51 -1.06 -0.15 0.00 2.34 0.00 0.00 41.12 42.76 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 -0.47 1.10 -0.28 5.18 2.01 -0.64 -4.97 115.64 117.58 1x44 s THR 17 Ca 0.73 -0.68 0.02 0.00 0.31 0.00 0.00 61.69 62.08 1x44 s THR 17 Cb -0.97 -0.93 0.07 0.00 0.01 0.00 0.00 72.50 70.68 1x44 s THR 17 CO 0.55 0.24 -0.04 -0.89 -0.69 0.00 0.00 174.62 173.80 1x44 s THR 18 N -0.44 1.91 0.53 -0.82 2.01 -1.26 -1.70 115.64 115.87 1x44 s THR 18 Ca 0.05 -1.67 0.04 0.00 0.31 0.00 0.00 61.69 60.42 1x44 s THR 18 Cb -0.06 -2.19 0.02 0.00 0.01 0.00 0.00 72.50 70.28 1x44 s THR 18 CO -0.00 -0.24 0.27 0.00 -0.69 0.00 0.00 174.62 173.96 1x44 s ALA 19 N 1.18 4.30 0.27 7.40 0.00 -0.20 -4.98 121.76 129.73 1x44 s ALA 19 Ca -0.02 -1.02 0.07 0.00 0.00 0.00 0.00 51.96 50.99 1x44 s ALA 19 Cb -0.19 -0.49 -0.03 0.00 0.00 0.00 0.00 23.12 22.40 1x44 s ALA 19 CO -0.07 -0.30 0.23 0.71 0.00 0.00 0.00 175.76 176.32 1x44 s TYR 20 N -2.80 3.07 -0.31 0.00 2.02 -1.26 -1.54 117.35 116.53 1x44 s TYR 20 Ca 0.26 -0.15 -0.28 0.00 -0.37 0.00 0.00 57.07 56.53 1x44 s TYR 20 Cb -0.01 -1.50 -0.05 0.00 -0.40 0.00 0.00 41.96 40.00 1x44 s TYR 20 CO 0.16 0.44 2.20 0.00 -1.57 0.00 0.00 175.55 176.77 1x44 n GLY 22 N 5.78 2.88 3.54 0.00 0.00 0.11 -4.90 105.19 112.59 1x44 n GLY 22 Ca 0.30 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.04 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 -0.52 -0.48 -0.27 1.61 0.41 -0.20 -3.70 118.70 115.54 1x44 s GLU 23 Ca 0.00 0.91 -0.12 0.00 -0.41 0.00 0.00 54.97 55.34 1x44 s GLU 23 Cb 0.00 -1.60 -0.05 0.00 -1.78 0.00 0.00 34.13 30.71 1x44 s GLU 23 CO 0.00 -3.45 0.26 0.50 -0.49 0.00 0.00 175.26 172.08 1x44 s ARG 24 N -4.55 3.99 -0.10 1.61 3.52 -1.26 -0.68 118.95 121.49 1x44 s ARG 24 Ca 0.68 -0.17 -0.13 0.00 -0.13 0.00 0.00 55.73 55.98 1x44 s ARG 24 Cb -0.24 -3.64 -0.05 0.00 -1.56 0.00 0.00 34.95 29.46 1x44 s ARG 24 CO 0.63 -0.18 0.30 0.08 -0.81 0.00 0.00 175.30 175.31 1x44 s VAL 25 N 1.78 5.26 -0.22 7.11 1.01 -1.17 -4.93 120.40 129.24 1x44 s VAL 25 Ca 0.10 0.57 -0.02 0.00 0.00 0.00 0.00 61.98 62.64 1x44 s VAL 25 Cb -0.16 -3.61 0.07 0.00 0.00 0.00 0.00 36.38 32.68 1x44 s VAL 25 CO 0.10 0.51 0.02 -1.61 0.00 0.00 0.00 175.10 174.12 1x44 s GLU 26 N -0.42 0.93 -0.38 2.72 2.02 -1.26 -1.03 118.70 121.29 1x44 s GLU 26 Ca 0.19 -0.68 -0.15 0.00 0.02 0.00 0.00 54.97 54.35 1x44 s GLU 26 Cb -0.14 -2.23 0.00 0.00 0.10 0.00 0.00 34.13 31.86 1x44 s GLU 26 CO 0.07 -0.68 0.31 -0.51 0.02 0.00 0.00 175.26 174.47 1x44 s LEU 27 N 1.69 4.76 0.00 1.80 1.43 -0.87 -4.91 118.68 122.59 1x44 s LEU 27 Ca -0.01 -0.59 -0.02 0.00 -1.03 0.00 0.00 54.13 52.48 1x44 s LEU 27 Cb -0.18 -2.21 -0.04 0.00 0.03 0.00 0.00 46.19 43.79 1x44 s LEU 27 CO -0.10 -0.37 0.17 -0.70 0.23 0.00 0.00 176.35 175.58 1x44 s GLU 28 N 1.81 3.37 0.08 1.70 2.12 -1.26 -0.99 118.70 125.53 1x44 s GLU 28 Ca 0.07 -0.37 -0.23 0.00 0.36 0.00 0.00 54.97 54.80 1x44 s GLU 28 Cb -0.18 -3.05 0.06 0.00 0.26 0.00 0.00 34.13 31.23 1x44 s GLU 28 CO 0.11 0.66 0.57 0.00 -0.54 0.00 0.00 175.26 176.05 1x44 s GLU 30 N -2.85 1.43 0.46 0.00 2.02 -1.18 0.26 118.70 118.83 1x44 s GLU 30 Ca -0.03 -1.48 0.02 0.00 0.02 0.00 0.00 54.97 53.51 1x44 s GLU 30 Cb -0.00 -1.69 -0.01 0.00 0.10 0.00 0.00 34.13 32.53 1x44 s GLU 30 CO -0.05 0.36 0.09 1.33 0.02 0.00 0.00 175.26 177.01 1x44 n VAL 31 N 0.32 0.00 1.50 2.63 0.24 -0.61 -2.07 118.33 120.33 1x44 n VAL 31 Ca -0.13 -2.44 0.14 0.00 -2.04 0.00 0.00 64.34 59.87 1x44 n VAL 31 Cb 0.56 0.72 0.57 0.00 -1.47 0.00 0.00 33.84 34.23 1x44 n VAL 31 CO 0.00 0.00 0.00 -0.24 -2.14 0.00 0.00 176.83 174.45 1x44 n SER 32 N -1.43 0.96 -4.43 -1.34 2.88 0.11 -4.57 113.62 105.79 1x44 n SER 32 Ca -0.12 -1.10 -0.22 0.00 -1.33 0.00 0.00 58.87 56.10 1x44 n SER 32 Cb 0.64 0.01 -0.10 0.00 -0.75 0.00 0.00 64.21 64.01 1x44 n SER 32 CO 0.00 0.00 0.00 -1.61 -1.23 0.00 0.00 175.04 172.20 1x44 s GLU 33 N -2.21 1.66 0.28 -1.46 0.41 -1.26 -4.91 118.70 111.21 1x44 s GLU 33 Ca 0.35 -1.92 0.08 0.00 -0.41 0.00 0.00 54.97 53.06 1x44 s GLU 33 Cb 0.21 -0.84 -0.04 0.00 -1.78 0.00 0.00 34.13 31.68 1x44 s GLU 33 CO 0.41 -0.21 0.15 0.16 -0.49 0.00 0.00 175.26 175.29 1x44 s ASP 34 N -3.49 5.10 -1.45 -0.19 -4.77 -1.26 -4.59 116.67 106.02 1x44 s ASP 34 Ca 0.36 -0.48 -0.18 0.00 -3.30 0.00 0.00 52.55 48.96 1x44 s ASP 34 Cb 0.08 -1.08 0.18 0.00 -1.09 0.00 0.00 42.92 41.01 1x44 s ASP 34 CO 0.15 -0.12 0.44 0.47 0.70 0.00 0.00 175.17 176.81 1x44 n ASP 35 N -1.14 -1.29 -4.33 2.11 8.00 0.27 -4.87 116.55 115.31 1x44 n ASP 35 Ca -0.06 -0.97 -0.30 0.00 0.71 0.00 0.00 54.79 54.18 1x44 n ASP 35 Cb 0.59 -1.24 0.16 0.00 -0.02 0.00 0.00 41.12 40.61 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1x44 s ALA 36 N -2.83 2.32 -0.48 2.24 0.00 -1.26 -5.06 121.76 116.69 1x44 s ALA 36 Ca 0.61 -1.05 0.03 0.00 0.00 0.00 0.00 51.96 51.55 1x44 s ALA 36 Cb -0.36 -2.83 0.14 0.00 0.00 0.00 0.00 23.12 20.07 1x44 s ALA 36 CO 0.80 -2.26 0.27 1.21 0.00 0.00 0.00 175.76 175.78 1x44 s ASN 37 N -4.80 3.85 0.61 0.00 2.47 -1.26 -4.99 114.94 110.82 1x44 s ASN 37 Ca 0.71 -2.86 -0.10 0.00 0.42 0.00 0.00 52.86 51.03 1x44 s ASN 37 Cb -0.06 -1.23 -0.04 0.00 -1.45 0.00 0.00 41.25 38.47 1x44 s ASN 37 CO 0.52 -0.24 1.00 0.68 -3.72 0.00 0.00 177.10 175.35 1x44 s VAL 38 N 0.00 4.72 -0.24 -5.21 -7.23 -1.26 -4.77 120.40 106.42 1x44 s VAL 38 Ca 0.19 0.80 -0.00 0.00 -1.81 0.00 0.00 61.98 61.15 1x44 s VAL 38 Cb -0.22 -3.86 0.03 0.00 0.56 0.00 0.00 36.38 32.89 1x44 s VAL 38 CO -0.02 -1.11 -0.10 -0.54 -0.31 0.00 0.00 175.10 173.02 1x44 s LYS 39 N -5.13 2.74 -0.07 4.82 -0.14 -0.32 -4.93 119.74 116.71 1x44 s LYS 39 Ca 0.54 -1.03 -0.19 0.00 -1.36 0.00 0.00 55.97 53.93 1x44 s LYS 39 Cb -0.11 -2.89 -0.05 0.00 -1.68 0.00 0.00 37.83 33.10 1x44 s LYS 39 CO 0.53 -0.40 0.52 -1.58 -0.76 0.00 0.00 175.35 173.66 1x44 s TRP 40 N 1.27 3.58 -0.04 3.18 0.52 -1.26 0.85 118.94 127.04 1x44 s TRP 40 Ca -0.01 1.01 0.04 0.00 0.02 0.00 0.00 56.10 57.17 1x44 s TRP 40 Cb -0.17 -2.57 -0.00 0.00 -1.15 0.00 0.00 33.47 29.58 1x44 s TRP 40 CO -0.06 0.25 -0.17 -0.06 0.02 0.00 0.00 176.95 176.92 1x44 s PHE 41 N 0.30 1.71 -0.54 -1.98 0.40 0.12 -2.29 117.98 115.70 1x44 s PHE 41 Ca 0.28 -0.48 -0.15 0.00 -0.60 0.00 0.00 56.93 55.99 1x44 s PHE 41 Cb -0.16 -1.15 0.13 0.00 0.51 0.00 0.00 43.02 42.35 1x44 s PHE 41 CO 0.13 -0.16 0.48 0.21 0.70 0.00 0.00 175.22 176.59 1x44 s LYS 42 N 0.00 2.92 -1.44 0.44 2.20 0.19 -1.17 119.74 122.88 1x44 s LYS 42 Ca -0.03 -1.75 -0.00 0.00 -0.36 0.00 0.00 55.97 53.82 1x44 s LYS 42 Cb -0.11 -4.23 0.00 0.00 -1.51 0.00 0.00 37.83 31.97 1x44 s LYS 42 CO 0.02 -1.30 0.06 0.09 -0.36 0.00 0.00 175.35 173.85 1x44 n ASN 43 N 5.13 -5.06 0.00 1.43 3.02 -0.60 -1.87 115.26 117.31 1x44 n ASN 43 Ca -0.12 -0.04 0.00 0.00 -0.03 0.00 0.00 54.58 54.39 1x44 n ASN 43 Cb 0.40 -4.12 0.00 0.00 -0.61 0.00 0.00 39.78 35.45 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 -1.06 3.41 3.80 7.41 0.00 -1.26 -5.06 105.19 112.43 1x44 n GLY 44 Ca -0.19 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.92 4.43 -0.08 1.61 0.41 -0.78 -5.00 118.70 118.36 1x44 s GLU 45 Ca 0.00 1.13 -0.27 0.00 -0.41 0.00 0.00 54.97 55.42 1x44 s GLU 45 Cb 0.00 -2.79 -0.02 0.00 -1.78 0.00 0.00 34.13 29.54 1x44 s GLU 45 CO 0.00 0.31 0.88 -2.00 -0.49 0.00 0.00 175.26 173.96 1x44 s GLU 46 N -2.10 4.43 -0.02 1.61 2.12 -1.26 0.57 118.70 124.05 1x44 s GLU 46 Ca 0.48 1.19 -0.24 0.00 0.36 0.00 0.00 54.97 56.76 1x44 s GLU 46 Cb -0.17 -3.50 -0.04 0.00 0.26 0.00 0.00 34.13 30.67 1x44 s GLU 46 CO 0.22 -0.15 0.73 0.42 -0.54 0.00 0.00 175.26 175.93 1x44 s ILE 47 N 1.47 4.92 -0.53 -3.70 1.01 -0.97 -4.90 121.20 118.51 1x44 s ILE 47 Ca 0.44 1.52 0.03 0.00 0.00 0.00 0.00 60.65 62.64 1x44 s ILE 47 Cb -0.18 -4.07 0.13 0.00 0.01 0.00 0.00 42.46 38.35 1x44 s ILE 47 CO 0.19 0.30 0.28 -0.63 0.00 0.00 0.00 174.94 175.09 1x44 s ILE 48 N 0.42 2.80 1.20 2.92 -1.09 -1.26 -4.86 121.20 121.32 1x44 s ILE 48 Ca 0.38 -3.17 -0.19 0.00 -2.23 0.00 0.00 60.65 55.44 1x44 s ILE 48 Cb -0.19 -2.92 0.28 0.00 -1.58 0.00 0.00 42.46 38.05 1x44 s ILE 48 CO 0.20 -0.80 1.11 -2.16 -1.23 0.00 0.00 174.94 172.06 1x44 s PRO 49 N -0.15 -1.17 0.00 2.79 0.04 -1.26 -4.77 135.00 130.49 1x44 s PRO 49 Ca 0.16 -0.05 0.00 0.00 0.04 0.00 0.00 61.00 61.15 1x44 s PRO 49 Cb -0.24 -1.60 0.00 0.00 0.04 0.00 0.00 34.50 32.70 1x44 s PRO 49 CO -0.01 -3.68 0.00 0.41 0.04 0.00 0.00 177.00 173.76 1x44 n GLY 50 N -0.97 -1.36 0.17 0.56 0.00 -1.24 -4.79 105.19 97.57 1x44 n GLY 50 Ca 0.13 -1.19 0.02 0.00 0.00 0.00 0.00 46.02 44.98 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 -3.31 132.00 128.47 1x44 h PRO 51 Ca 0.00 0.00 -0.29 0.00 -0.87 0.00 0.00 66.00 64.84 1x44 h PRO 51 Cb 0.00 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 31.08 1x44 h PRO 51 CO 0.00 0.45 -2.10 1.63 -0.23 0.00 0.00 178.00 177.74 1x44 n LYS 52 N -3.89 0.70 -0.89 0.86 5.02 -1.26 -5.02 118.16 113.69 1x44 n LYS 52 Ca -0.01 0.09 -0.35 0.00 -2.02 0.00 0.00 58.31 56.01 1x44 n LYS 52 Cb 0.49 -1.39 0.08 0.00 -0.02 0.00 0.00 35.03 34.19 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 -2.97 -3.68 -0.02 4.39 7.64 -1.25 -4.93 113.62 112.81 1x44 n SER 53 Ca -0.33 0.12 -0.16 0.00 1.01 0.00 0.00 58.87 59.52 1x44 n SER 53 Cb 0.90 -0.85 -0.14 0.00 -1.01 0.00 0.00 64.21 63.10 1x44 n SER 53 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1x44 n ARG 54 N 0.57 0.70 -2.96 1.43 1.74 -1.26 -4.67 116.66 112.21 1x44 n ARG 54 Ca 0.01 0.26 -0.39 0.00 -0.77 0.00 0.00 57.85 56.95 1x44 n ARG 54 Cb 0.61 -1.72 -0.06 0.00 -1.02 0.00 0.00 32.46 30.27 1x44 n ARG 54 CO 0.00 0.00 0.00 0.71 -1.52 0.00 0.00 177.63 176.82 1x44 s TYR 55 N -2.57 3.91 -0.24 -1.55 2.02 -1.26 -3.71 117.35 113.95 1x44 s TYR 55 Ca -0.15 1.66 -0.03 0.00 -0.37 0.00 0.00 57.07 58.18 1x44 s TYR 55 Cb 0.07 -2.79 0.08 0.00 -0.40 0.00 0.00 41.96 38.92 1x44 s TYR 55 CO 0.78 0.50 0.08 1.03 -1.57 0.00 0.00 175.55 176.38 1x44 s ARG 56 N -1.12 0.49 -0.46 -0.62 0.52 -1.12 -3.61 118.95 113.03 1x44 s ARG 56 Ca 0.36 -0.56 -0.24 0.00 -0.52 0.00 0.00 55.73 54.77 1x44 s ARG 56 Cb -0.23 -1.83 0.03 0.00 0.52 0.00 0.00 34.95 33.43 1x44 s ARG 56 CO 0.27 -0.82 0.86 0.42 0.02 0.00 0.00 175.30 176.05 1x44 s ILE 57 N 1.89 4.55 -0.09 1.52 1.01 -1.26 -2.78 121.20 126.04 1x44 s ILE 57 Ca 0.04 0.59 -0.02 0.00 0.00 0.00 0.00 60.65 61.27 1x44 s ILE 57 Cb -0.17 -4.39 -0.03 0.00 0.01 0.00 0.00 42.46 37.88 1x44 s ILE 57 CO -0.19 -0.79 -0.01 -0.60 0.00 0.00 0.00 174.94 173.35 1x44 s ARG 58 N 3.56 3.03 -0.19 2.79 3.52 -0.27 -4.97 118.95 126.41 1x44 s ARG 58 Ca 0.34 -0.43 -0.02 0.00 -0.13 0.00 0.00 55.73 55.49 1x44 s ARG 58 Cb -0.11 -2.79 -0.00 0.00 -1.56 0.00 0.00 34.95 30.49 1x44 s ARG 58 CO 0.25 0.66 -0.11 0.54 -0.81 0.00 0.00 175.30 175.82 1x44 s VAL 59 N -0.76 2.88 -0.23 7.11 0.11 -1.26 -0.12 120.40 128.13 1x44 s VAL 59 Ca 0.12 -0.67 0.01 0.00 -2.93 0.00 0.00 61.98 58.51 1x44 s VAL 59 Cb -0.11 -2.27 0.06 0.00 -1.53 0.00 0.00 36.38 32.53 1x44 s VAL 59 CO 0.02 0.48 -0.07 -1.61 -3.33 0.00 0.00 175.10 170.59 1x44 s GLU 60 N 1.22 1.82 5.24 1.54 0.41 0.32 -5.01 118.70 124.24 1x44 s GLU 60 Ca 0.02 -1.03 0.00 0.00 -0.41 0.00 0.00 54.97 53.56 1x44 s GLU 60 Cb -0.14 -2.61 0.00 0.00 -1.78 0.00 0.00 34.13 29.60 1x44 s GLU 60 CO -0.05 -0.56 0.00 0.41 -0.49 0.00 0.00 175.26 174.57 1x44 n GLY 61 N 4.63 1.00 0.08 -1.39 0.00 -1.26 -1.08 105.19 107.17 1x44 n GLY 61 Ca -0.13 0.43 0.10 0.00 0.00 0.00 0.00 46.02 46.42 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 1.29 -4.26 1.61 5.02 -1.26 -0.56 118.16 120.00 1x44 n LYS 62 Ca 0.00 -2.59 -0.17 0.00 -2.02 0.00 0.00 58.31 53.52 1x44 n LYS 62 Cb 0.00 -1.50 -0.14 0.00 -0.02 0.00 0.00 35.03 33.37 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 -2.89 0.66 0.11 1.97 -2.85 -0.24 -1.58 119.74 114.92 1x44 s LYS 63 Ca 0.32 -0.45 0.05 0.00 -1.00 0.00 0.00 55.97 54.89 1x44 s LYS 63 Cb 0.28 -0.60 -0.04 0.00 -2.06 0.00 0.00 37.83 35.41 1x44 s LYS 63 CO 0.03 0.16 0.03 -1.01 0.10 0.00 0.00 175.35 174.65 1x44 s HIS 64 N -0.52 3.02 -0.08 1.78 3.76 0.14 -0.52 115.29 122.87 1x44 s HIS 64 Ca 0.00 -0.02 -0.00 0.00 -0.15 0.00 0.00 55.06 54.89 1x44 s HIS 64 Cb -0.05 -1.53 0.03 0.00 1.11 0.00 0.00 32.58 32.14 1x44 s HIS 64 CO 0.00 0.50 -0.04 0.42 -0.85 0.00 0.00 174.74 174.77 1x44 s ILE 65 N -1.42 0.65 -0.47 0.60 1.09 0.83 -1.17 121.20 121.31 1x44 s ILE 65 Ca 0.27 -0.08 -0.10 0.00 -1.10 0.00 0.00 60.65 59.64 1x44 s ILE 65 Cb -0.11 -0.73 0.11 0.00 -1.06 0.00 0.00 42.46 40.67 1x44 s ILE 65 CO 0.19 0.29 0.35 -0.22 -0.10 0.00 0.00 174.94 175.46 1x44 s LEU 66 N 1.64 5.66 0.19 2.97 2.96 -0.16 -1.12 118.68 130.82 1x44 s LEU 66 Ca 0.01 -1.80 -0.13 0.00 -0.22 0.00 0.00 54.13 51.98 1x44 s LEU 66 Cb -0.13 -2.04 -0.07 0.00 0.50 0.00 0.00 46.19 44.45 1x44 s LEU 66 CO -0.05 -0.69 0.57 -0.51 -1.32 0.00 0.00 176.35 174.36 1x44 s ILE 67 N 1.41 4.85 -0.26 6.68 -1.16 -1.12 -2.06 121.20 129.55 1x44 s ILE 67 Ca 0.05 0.77 -0.01 0.00 -0.51 0.00 0.00 60.65 60.94 1x44 s ILE 67 Cb -0.26 -3.70 0.08 0.00 0.61 0.00 0.00 42.46 39.19 1x44 s ILE 67 CO 0.00 0.13 0.06 -0.63 -2.81 0.00 0.00 174.94 171.69 1x44 s ILE 68 N -1.60 0.82 -0.46 2.00 1.01 -0.19 -2.81 121.20 119.96 1x44 s ILE 68 Ca 0.42 -1.08 -0.28 0.00 0.00 0.00 0.00 60.65 59.71 1x44 s ILE 68 Cb -0.14 -1.45 -0.01 0.00 0.01 0.00 0.00 42.46 40.87 1x44 s ILE 68 CO 0.20 -0.45 1.74 -1.61 0.00 0.00 0.00 174.94 174.82 1x44 s GLU 69 N 1.68 3.10 0.00 2.79 2.02 -1.24 -3.04 118.70 124.02 1x44 s GLU 69 Ca 0.04 0.99 0.00 0.00 0.02 0.00 0.00 54.97 56.02 1x44 s GLU 69 Cb -0.17 -4.24 0.00 0.00 0.10 0.00 0.00 34.13 29.82 1x44 s GLU 69 CO -0.17 -2.15 0.00 0.41 0.02 0.00 0.00 175.26 173.37 1x44 n GLY 70 N 5.47 -1.79 3.43 -1.39 0.00 -1.23 -4.98 105.19 104.70 1x44 n GLY 70 Ca 0.20 -0.30 -0.44 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.24 3.43 0.88 4.61 0.00 0.14 -4.74 121.76 125.84 1x44 s ALA 71 Ca 0.00 -2.67 -0.11 0.00 0.00 0.00 0.00 51.96 49.19 1x44 s ALA 71 Cb 0.00 -3.91 0.17 0.00 0.00 0.00 0.00 23.12 19.39 1x44 s ALA 71 CO 0.00 -2.81 1.21 0.95 0.00 0.00 0.00 175.76 175.11 1x44 s THR 72 N 2.55 2.04 0.41 0.00 -4.23 -1.26 -0.71 115.64 114.44 1x44 s THR 72 Ca 0.27 -0.21 0.13 0.00 -1.18 0.00 0.00 61.69 60.71 1x44 s THR 72 Cb -0.09 -2.83 0.34 0.00 1.34 0.00 0.00 72.50 71.26 1x44 s THR 72 CO -0.05 0.00 1.93 0.11 -0.54 0.00 0.00 174.62 176.06 1x44 h LYS 73 N -1.25 0.47 -0.10 3.99 6.56 -1.95 0.01 116.57 124.30 1x44 h LYS 73 Ca -0.41 -0.03 -0.16 0.00 -1.06 0.00 0.00 60.65 58.99 1x44 h LYS 73 Cb 1.25 -0.11 -0.01 0.00 -0.57 0.00 0.00 32.23 32.79 1x44 h LYS 73 CO 0.39 0.31 -0.63 0.00 -2.06 0.00 0.00 179.45 177.46 1x44 h ALA 74 N 1.65 0.74 -0.07 3.86 0.00 -1.98 -3.00 119.26 120.45 1x44 h ALA 74 Ca 0.36 -0.55 0.02 0.00 0.00 0.00 0.00 54.91 54.73 1x44 h ALA 74 Cb 0.71 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.42 1x44 h ALA 74 CO -0.12 0.73 0.05 -0.44 0.00 0.00 0.00 179.25 179.47 1x44 h ASP 75 N 0.26 0.00 -0.55 0.00 5.19 -1.33 -3.38 116.42 116.61 1x44 h ASP 75 Ca -0.01 0.00 -0.13 0.00 -0.62 0.00 0.00 57.03 56.27 1x44 h ASP 75 Cb 1.16 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 40.65 1x44 h ASP 75 CO 0.10 0.00 0.35 0.00 -3.12 0.00 0.00 179.24 176.58 1x44 s ALA 76 N -4.94 1.09 0.20 3.45 0.00 -1.14 -4.86 121.76 115.57 1x44 s ALA 76 Ca -0.05 -1.03 -0.06 0.00 0.00 0.00 0.00 51.96 50.82 1x44 s ALA 76 Cb 0.17 -4.56 -0.02 0.00 0.00 0.00 0.00 23.12 18.71 1x44 s ALA 76 CO 0.64 -5.45 0.25 0.00 0.00 0.00 0.00 175.76 171.21 1x44 s ALA 77 N 12.93 0.53 -0.61 0.00 0.00 -1.17 -4.91 121.76 128.52 1x44 s ALA 77 Ca 0.84 -1.30 -0.28 0.00 0.00 0.00 0.00 51.96 51.22 1x44 s ALA 77 Cb -0.11 1.16 0.02 0.00 0.00 0.00 0.00 23.12 24.20 1x44 s ALA 77 CO 0.06 -0.67 1.35 -2.00 0.00 0.00 0.00 175.76 174.50 1x44 s GLU 78 N -4.08 3.29 -0.42 0.00 2.12 -1.26 -3.25 118.70 115.10 1x44 s GLU 78 Ca 0.29 0.25 -0.22 0.00 0.36 0.00 0.00 54.97 55.65 1x44 s GLU 78 Cb 0.04 -4.12 0.02 0.00 0.26 0.00 0.00 34.13 30.33 1x44 s GLU 78 CO 0.08 -1.97 0.71 0.71 -0.54 0.00 0.00 175.26 174.25 1x44 s TYR 79 N 5.87 3.06 -0.06 5.30 1.51 -0.81 -1.55 117.35 130.67 1x44 s TYR 79 Ca 0.47 0.17 0.04 0.00 -1.01 0.00 0.00 57.07 56.74 1x44 s TYR 79 Cb -0.09 -3.43 -0.02 0.00 -0.11 0.00 0.00 41.96 38.31 1x44 s TYR 79 CO 0.22 -0.85 -0.17 -1.12 -1.11 0.00 0.00 175.55 172.52 1x44 s SER 80 N 1.99 3.74 0.25 2.29 0.01 -0.32 -1.76 113.70 119.90 1x44 s SER 80 Ca 0.27 -0.30 0.06 0.00 1.31 0.00 0.00 55.95 57.28 1x44 s SER 80 Cb -0.13 -0.88 -0.03 0.00 0.21 0.00 0.00 66.02 65.19 1x44 s SER 80 CO 0.19 0.30 0.30 0.68 0.41 0.00 0.00 173.24 175.12 1x44 s VAL 81 N -0.47 4.86 -0.15 3.43 -7.23 0.00 0.11 120.40 120.94 1x44 s VAL 81 Ca 0.06 -1.16 -0.04 0.00 -1.81 0.00 0.00 61.98 59.03 1x44 s VAL 81 Cb -0.12 -3.65 0.07 0.00 0.56 0.00 0.00 36.38 33.24 1x44 s VAL 81 CO 0.01 -0.33 0.15 -0.32 -0.31 0.00 0.00 175.10 174.30 1x44 s MET 82 N -3.94 0.09 0.37 4.82 1.75 0.25 -2.02 119.30 120.61 1x44 s MET 82 Ca 0.34 0.20 0.06 0.00 -1.25 0.00 0.00 55.69 55.04 1x44 s MET 82 Cb -0.08 -1.16 0.06 0.00 2.84 0.00 0.00 34.83 36.48 1x44 s MET 82 CO 0.27 -0.56 0.47 0.25 -0.65 0.00 0.00 175.02 174.81 1x44 n THR 83 N 5.30 0.00 0.30 10.11 -2.24 0.67 -1.17 114.28 127.25 1x44 n THR 83 Ca -0.06 -1.26 0.16 0.00 -2.27 0.00 0.00 64.05 60.62 1x44 n THR 83 Cb 0.49 -0.60 0.94 0.00 -2.10 0.00 0.00 70.33 69.07 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 0.16 0.45 -0.12 4.28 1.35 -1.86 -3.28 112.91 113.89 1x44 h THR 84 Ca -0.18 -0.07 -0.21 0.00 -0.55 0.00 0.00 66.41 65.40 1x44 h THR 84 Cb 0.80 1.04 -0.19 0.00 -1.73 0.00 0.00 68.15 68.07 1x44 h THR 84 CO 0.27 0.01 -0.46 0.61 -0.25 0.00 0.00 175.52 175.70 1x44 n GLY 85 N -1.20 1.70 3.59 5.82 0.00 -1.15 -4.50 105.19 109.44 1x44 n GLY 85 Ca -0.03 -0.32 -0.05 0.00 0.00 0.00 0.00 46.02 45.62 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 -1.56 -0.36 -0.09 -0.02 0.00 -0.35 -3.81 107.32 101.12 1x44 s GLY 86 Ca 0.17 0.97 -0.21 0.00 0.00 0.00 0.00 44.72 45.65 1x44 s GLY 86 CO -0.09 0.30 0.50 -0.86 0.00 0.00 0.00 173.10 172.95 1x44 s GLN 87 N -2.84 0.78 0.10 2.90 -2.07 -1.26 -0.24 119.66 117.03 1x44 s GLN 87 Ca 0.09 0.26 -0.02 0.00 -1.82 0.00 0.00 55.36 53.87 1x44 s GLN 87 Cb -0.00 0.37 -0.04 0.00 -1.09 0.00 0.00 33.01 32.25 1x44 s GLN 87 CO -0.05 -0.20 0.04 0.45 -1.32 0.00 0.00 175.29 174.21 1x44 s SER 88 N -0.76 0.36 -0.08 12.60 0.15 -0.86 -4.90 113.70 120.21 1x44 s SER 88 Ca -0.08 -1.08 -0.10 0.00 0.70 0.00 0.00 55.95 55.39 1x44 s SER 88 Cb -0.03 0.26 0.02 0.00 -1.71 0.00 0.00 66.02 64.57 1x44 s SER 88 CO 0.05 -0.68 0.27 -0.94 1.20 0.00 0.00 173.24 173.14 1x44 s SER 89 N -2.98 -0.26 0.07 5.45 1.04 -1.26 -0.82 113.70 114.94 1x44 s SER 89 Ca 0.16 0.44 -0.02 0.00 0.48 0.00 0.00 55.95 57.00 1x44 s SER 89 Cb 0.07 0.51 -0.03 0.00 0.10 0.00 0.00 66.02 66.67 1x44 s SER 89 CO -0.04 -0.17 0.02 0.00 0.98 0.00 0.00 173.24 174.03 1x44 s ALA 90 N -0.17 0.41 -0.22 5.32 0.00 -0.72 -4.54 121.76 121.84 1x44 s ALA 90 Ca -0.03 -1.13 -0.02 0.00 0.00 0.00 0.00 51.96 50.78 1x44 s ALA 90 Cb -0.03 0.37 0.01 0.00 0.00 0.00 0.00 23.12 23.47 1x44 s ALA 90 CO 0.01 -0.41 -0.08 0.15 0.00 0.00 0.00 175.76 175.43 1x44 s LYS 91 N -3.92 3.17 -0.24 0.00 1.02 -1.26 -1.93 119.74 116.57 1x44 s LYS 91 Ca 0.08 -0.75 -0.06 0.00 0.02 0.00 0.00 55.97 55.27 1x44 s LYS 91 Cb 0.07 -2.90 -0.02 0.00 -0.52 0.00 0.00 37.83 34.46 1x44 s LYS 91 CO -0.09 -0.25 0.02 -1.17 -0.92 0.00 0.00 175.35 172.94 1x44 s LEU 92 N 1.40 3.19 -0.08 3.17 2.96 -1.20 -1.61 118.68 126.51 1x44 s LEU 92 Ca 0.04 -0.31 0.01 0.00 -0.22 0.00 0.00 54.13 53.65 1x44 s LEU 92 Cb -0.14 -1.83 -0.03 0.00 0.50 0.00 0.00 46.19 44.68 1x44 s LEU 92 CO -0.06 -0.03 -0.08 -0.44 -1.32 0.00 0.00 176.35 174.41 1x44 s SER 93 N 1.55 4.50 -0.12 3.68 0.01 -0.69 -3.07 113.70 119.56 1x44 s SER 93 Ca 0.06 -0.09 0.01 0.00 1.31 0.00 0.00 55.95 57.24 1x44 s SER 93 Cb -0.15 -1.19 -0.01 0.00 0.21 0.00 0.00 66.02 64.88 1x44 s SER 93 CO 0.00 0.33 -0.14 -0.69 0.41 0.00 0.00 173.24 173.15 1x44 s VAL 94 N -0.61 2.96 0.26 3.43 1.01 -1.26 -1.03 120.40 125.17 1x44 s VAL 94 Ca 0.09 -0.70 0.03 0.00 0.00 0.00 0.00 61.98 61.40 1x44 s VAL 94 Cb -0.12 -2.22 -0.05 0.00 0.00 0.00 0.00 36.38 33.98 1x44 s VAL 94 CO 0.02 0.53 0.03 -1.81 0.00 0.00 0.00 175.10 173.87 1x44 s ASP 95 N 0.23 1.88 -0.23 3.32 1.11 -0.59 -4.83 116.67 117.55 1x44 s ASP 95 Ca -0.09 -1.29 -0.14 0.00 0.18 0.00 0.00 52.55 51.21 1x44 s ASP 95 Cb -0.16 0.01 -0.04 0.00 1.07 0.00 0.00 42.92 43.80 1x44 s ASP 95 CO 0.05 -0.57 0.32 -0.76 1.18 0.00 0.00 175.17 175.40 1x44 s LEU 96 N -3.36 4.10 0.39 1.23 1.02 -1.26 -0.41 118.68 120.40 1x44 s LEU 96 Ca 0.32 0.33 -0.27 0.00 0.02 0.00 0.00 54.13 54.53 1x44 s LEU 96 Cb 0.07 -2.37 -0.11 0.00 0.02 0.00 0.00 46.19 43.80 1x44 s LEU 96 CO 0.11 -0.07 1.32 1.17 0.02 0.00 0.00 176.35 178.90 1x44 n LYS 97 N 4.71 2.14 -3.15 1.70 4.81 -1.26 -4.94 118.16 122.17 1x44 n LYS 97 Ca -0.10 0.75 -0.45 0.00 -0.87 0.00 0.00 58.31 57.64 1x44 n LYS 97 Cb 0.51 -2.43 -0.05 0.00 0.02 0.00 0.00 35.03 33.08 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 -0.39 6.19 0.00 3.14 0.15 -1.26 -4.87 113.70 116.65 1x44 s SER 98 Ca 0.58 -1.46 0.00 0.00 0.70 0.00 0.00 55.95 55.77 1x44 s SER 98 Cb -0.52 -2.28 0.00 0.00 -1.71 0.00 0.00 66.02 61.51 1x44 s SER 98 CO 0.60 -1.05 0.00 0.61 1.20 0.00 0.00 173.24 174.60 1x44 n GLY 99 N 5.27 -1.91 0.00 9.45 0.00 -1.26 -5.01 105.19 111.73 1x44 n GLY 99 Ca -0.10 1.01 0.07 0.00 0.00 0.00 0.00 46.02 47.00 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 0.31 -2.75 1.61 -0.04 -1.26 -4.76 135.00 128.12 1x44 n PRO 100 Ca 0.00 0.09 -0.21 0.00 -0.04 0.00 0.00 63.50 63.35 1x44 n PRO 100 Cb 0.00 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.01 1x44 n PRO 100 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1x44 s SER 101 N -2.37 5.07 0.04 3.54 0.15 -1.26 -5.03 113.70 113.84 1x44 s SER 101 Ca 0.17 -0.30 -0.25 0.00 0.70 0.00 0.00 55.95 56.27 1x44 s SER 101 Cb 0.10 -0.43 -0.17 0.00 -1.71 0.00 0.00 66.02 63.81 1x44 s SER 101 CO 0.21 -1.30 1.52 0.28 1.20 0.00 0.00 173.24 175.14 1x44 h SER 102 N 0.02 -0.13 0.00 5.45 0.02 -2.05 -3.54 113.55 113.32 1x44 h SER 102 Ca -0.38 -0.16 0.00 0.00 -0.84 0.00 0.00 61.79 60.41 1x44 h SER 102 Cb 1.28 0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.86 1x44 h SER 102 CO 0.46 0.08 0.00 0.61 -1.14 0.00 0.00 176.83 176.84