#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 6.69 -1.17 1.61 1.04 -1.26 -4.26 113.70 116.35 1x44 s SER 2 Ca 0.00 0.82 -0.06 0.00 0.48 0.00 0.00 55.95 57.19 1x44 s SER 2 Cb 0.00 -2.20 0.01 0.00 0.10 0.00 0.00 66.02 63.93 1x44 s SER 2 CO 0.00 0.35 1.01 -0.24 0.98 0.00 0.00 173.24 175.34 1x44 n SER 3 N 1.90 -4.97 0.00 7.02 2.88 -1.26 -4.86 113.62 114.33 1x44 n SER 3 Ca -0.16 -0.49 0.00 0.00 -1.33 0.00 0.00 58.87 56.89 1x44 n SER 3 Cb 0.53 -4.53 0.00 0.00 -0.75 0.00 0.00 64.21 59.46 1x44 n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x44 n GLY 4 N -1.67 2.70 3.62 0.46 0.00 -1.26 -5.05 105.19 103.99 1x44 n GLY 4 Ca -0.05 -1.97 -0.39 0.00 0.00 0.00 0.00 46.02 43.60 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 6.39 -0.52 1.61 0.01 -1.26 -3.48 113.70 116.44 1x44 s SER 5 Ca 0.00 0.46 0.04 0.00 1.31 0.00 0.00 55.95 57.76 1x44 s SER 5 Cb 0.00 -2.26 0.13 0.00 0.21 0.00 0.00 66.02 64.11 1x44 s SER 5 CO 0.00 -0.23 0.27 -0.44 0.41 0.00 0.00 173.24 173.25 1x44 s SER 6 N 1.49 4.38 0.68 2.44 0.01 -1.26 -4.89 113.70 116.54 1x44 s SER 6 Ca 0.19 -2.99 0.00 0.00 1.31 0.00 0.00 55.95 54.46 1x44 s SER 6 Cb -0.16 -1.65 0.00 0.00 0.21 0.00 0.00 66.02 64.42 1x44 s SER 6 CO 0.09 -0.24 0.00 0.61 0.41 0.00 0.00 173.24 174.11 1x44 n GLY 7 N 3.15 -1.34 3.29 3.44 0.00 -1.26 -4.55 105.19 107.92 1x44 n GLY 7 Ca 0.05 -1.12 -0.33 0.00 0.00 0.00 0.00 46.02 44.63 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 -0.40 2.63 -0.08 -0.61 1.01 -1.26 -4.79 121.20 117.69 1x44 s ILE 8 Ca 0.00 -0.80 -0.01 0.00 0.00 0.00 0.00 60.65 59.84 1x44 s ILE 8 Cb 0.00 -2.08 -0.03 0.00 0.01 0.00 0.00 42.46 40.36 1x44 s ILE 8 CO 0.00 0.53 -0.02 -0.04 0.00 0.00 0.00 174.94 175.41 1x44 s MET 9 N 0.49 2.92 -0.76 2.79 -1.94 -1.26 -1.23 119.30 120.31 1x44 s MET 9 Ca -0.12 -0.45 -0.24 0.00 -1.71 0.00 0.00 55.69 53.17 1x44 s MET 9 Cb -0.16 -2.73 0.05 0.00 2.01 0.00 0.00 34.83 34.00 1x44 s MET 9 CO 0.05 0.68 1.18 0.08 -0.01 0.00 0.00 175.02 177.00 1x44 s VAL 10 N -0.84 4.03 0.04 -6.03 1.01 -1.26 0.14 120.40 117.48 1x44 s VAL 10 Ca 0.13 -0.14 -0.23 0.00 0.00 0.00 0.00 61.98 61.73 1x44 s VAL 10 Cb -0.11 -4.84 -0.15 0.00 0.00 0.00 0.00 36.38 31.27 1x44 s VAL 10 CO 0.02 -1.70 1.47 0.71 0.00 0.00 0.00 175.10 175.60 1x44 h THR 11 N 6.09 1.24 -3.37 3.92 1.35 -1.56 -3.39 112.91 117.19 1x44 h THR 11 Ca -0.19 -0.75 -0.73 0.00 -0.55 0.00 0.00 66.41 64.19 1x44 h THR 11 Cb 1.05 1.61 -0.26 0.00 -1.73 0.00 0.00 68.15 68.82 1x44 h THR 11 CO 1.25 0.21 -0.40 -0.75 -0.25 0.00 0.00 175.52 175.58 1x44 s LYS 12 N -5.00 2.71 0.75 4.72 2.20 -1.07 -4.95 119.74 119.10 1x44 s LYS 12 Ca -0.14 -1.49 -0.11 0.00 -0.36 0.00 0.00 55.97 53.87 1x44 s LYS 12 Cb 0.04 -3.93 0.04 0.00 -1.51 0.00 0.00 37.83 32.48 1x44 s LYS 12 CO 0.69 -1.03 1.08 -0.65 -0.36 0.00 0.00 175.35 175.08 1x44 s GLN 13 N 1.48 2.42 0.42 4.03 -1.52 -1.26 -3.01 119.66 122.22 1x44 s GLN 13 Ca 0.04 1.05 -0.24 0.00 -1.95 0.00 0.00 55.36 54.26 1x44 s GLN 13 Cb -0.24 -1.92 -0.08 0.00 -0.22 0.00 0.00 33.01 30.54 1x44 s GLN 13 CO 0.03 -1.49 1.11 -0.51 -0.25 0.00 0.00 175.29 174.17 1x44 s LEU 14 N -5.80 4.11 -0.08 2.90 1.43 -1.26 -4.89 118.68 115.08 1x44 s LEU 14 Ca 0.60 2.18 0.01 0.00 -1.03 0.00 0.00 54.13 55.89 1x44 s LEU 14 Cb -0.16 -4.17 -0.03 0.00 0.03 0.00 0.00 46.19 41.86 1x44 s LEU 14 CO 0.56 -0.66 -0.11 -1.61 0.23 0.00 0.00 176.35 174.76 1x44 s GLU 15 N -2.52 2.84 -0.03 1.70 2.02 -1.26 -4.71 118.70 116.74 1x44 s GLU 15 Ca 0.59 -0.63 -0.37 0.00 0.02 0.00 0.00 54.97 54.59 1x44 s GLU 15 Cb -0.26 -2.53 -0.15 0.00 0.10 0.00 0.00 34.13 31.29 1x44 s GLU 15 CO 0.32 0.53 1.60 -3.47 0.02 0.00 0.00 175.26 174.26 1x44 n ASP 16 N 2.61 2.49 -4.46 -0.19 -0.08 -1.26 -4.71 116.55 110.95 1x44 n ASP 16 Ca -0.18 1.07 -0.31 0.00 -1.51 0.00 0.00 54.79 53.87 1x44 n ASP 16 Cb 0.53 -1.26 -0.13 0.00 2.34 0.00 0.00 41.12 42.60 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 2.06 2.84 -0.28 5.18 2.01 -0.25 -4.95 115.64 122.24 1x44 s THR 17 Ca 0.88 -1.09 0.01 0.00 0.31 0.00 0.00 61.69 61.80 1x44 s THR 17 Cb -0.88 -2.18 0.08 0.00 0.01 0.00 0.00 72.50 69.54 1x44 s THR 17 CO 0.51 0.39 0.03 -0.89 -0.69 0.00 0.00 174.62 173.97 1x44 s THR 18 N -0.88 1.44 0.49 -0.82 2.01 -1.26 -1.07 115.64 115.55 1x44 s THR 18 Ca 0.14 -1.52 0.05 0.00 0.31 0.00 0.00 61.69 60.66 1x44 s THR 18 Cb -0.11 -1.93 -0.01 0.00 0.01 0.00 0.00 72.50 70.47 1x44 s THR 18 CO 0.04 -0.42 0.21 0.00 -0.69 0.00 0.00 174.62 173.76 1x44 s ALA 19 N 1.37 4.07 0.32 7.40 0.00 -0.63 -4.98 121.76 129.31 1x44 s ALA 19 Ca 0.04 -1.25 0.07 0.00 0.00 0.00 0.00 51.96 50.82 1x44 s ALA 19 Cb -0.18 -0.38 -0.03 0.00 0.00 0.00 0.00 23.12 22.53 1x44 s ALA 19 CO -0.13 -0.23 0.26 0.71 0.00 0.00 0.00 175.76 176.37 1x44 s TYR 20 N -2.75 2.93 -0.45 0.00 2.02 -1.26 -1.37 117.35 116.47 1x44 s TYR 20 Ca 0.27 -0.26 -0.28 0.00 -0.37 0.00 0.00 57.07 56.43 1x44 s TYR 20 Cb 0.01 -1.69 -0.08 0.00 -0.40 0.00 0.00 41.96 39.80 1x44 s TYR 20 CO 0.16 0.27 2.38 0.00 -1.57 0.00 0.00 175.55 176.79 1x44 n GLY 22 N 6.03 2.33 3.56 0.00 0.00 -0.89 -4.91 105.19 111.33 1x44 n GLY 22 Ca 0.38 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.10 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 -0.26 -0.15 -0.28 1.61 0.41 0.46 -3.78 118.70 116.71 1x44 s GLU 23 Ca 0.00 1.13 -0.09 0.00 -0.41 0.00 0.00 54.97 55.59 1x44 s GLU 23 Cb 0.00 -1.62 -0.03 0.00 -1.78 0.00 0.00 34.13 30.70 1x44 s GLU 23 CO 0.00 -3.29 0.13 0.50 -0.49 0.00 0.00 175.26 172.11 1x44 s ARG 24 N -4.54 3.66 0.01 1.61 3.52 -1.26 -0.87 118.95 121.08 1x44 s ARG 24 Ca 0.68 -0.50 -0.14 0.00 -0.13 0.00 0.00 55.73 55.64 1x44 s ARG 24 Cb -0.24 -3.51 -0.06 0.00 -1.56 0.00 0.00 34.95 29.59 1x44 s ARG 24 CO 0.62 -0.25 0.41 0.08 -0.81 0.00 0.00 175.30 175.34 1x44 s VAL 25 N 1.66 5.04 -0.27 7.11 1.01 -1.07 -4.91 120.40 128.97 1x44 s VAL 25 Ca 0.06 0.77 -0.02 0.00 0.00 0.00 0.00 61.98 62.80 1x44 s VAL 25 Cb -0.16 -3.70 0.09 0.00 0.00 0.00 0.00 36.38 32.61 1x44 s VAL 25 CO 0.07 0.53 0.08 -1.61 0.00 0.00 0.00 175.10 174.17 1x44 s GLU 26 N -1.22 0.66 -0.43 2.72 2.02 -1.26 -0.55 118.70 120.65 1x44 s GLU 26 Ca 0.25 -0.83 -0.19 0.00 0.02 0.00 0.00 54.97 54.22 1x44 s GLU 26 Cb -0.16 -1.94 0.02 0.00 0.10 0.00 0.00 34.13 32.15 1x44 s GLU 26 CO 0.14 -0.88 0.55 -0.51 0.02 0.00 0.00 175.26 174.58 1x44 s LEU 27 N 1.73 4.65 0.11 1.80 1.43 -0.55 -4.91 118.68 122.94 1x44 s LEU 27 Ca 0.06 -0.47 0.02 0.00 -1.03 0.00 0.00 54.13 52.71 1x44 s LEU 27 Cb -0.17 -2.58 -0.04 0.00 0.03 0.00 0.00 46.19 43.43 1x44 s LEU 27 CO -0.21 -0.69 0.23 -0.70 0.23 0.00 0.00 176.35 175.21 1x44 s GLU 28 N 2.52 3.38 0.21 1.70 2.12 -1.26 -0.94 118.70 126.43 1x44 s GLU 28 Ca 0.18 -0.55 -0.23 0.00 0.36 0.00 0.00 54.97 54.73 1x44 s GLU 28 Cb -0.15 -2.97 0.06 0.00 0.26 0.00 0.00 34.13 31.33 1x44 s GLU 28 CO 0.17 0.56 0.92 0.00 -0.54 0.00 0.00 175.26 176.36 1x44 s GLU 30 N -3.05 0.45 0.47 0.00 2.02 -1.16 -0.69 118.70 116.73 1x44 s GLU 30 Ca 0.14 -0.82 0.03 0.00 0.02 0.00 0.00 54.97 54.34 1x44 s GLU 30 Cb -0.03 0.16 -0.01 0.00 0.10 0.00 0.00 34.13 34.35 1x44 s GLU 30 CO 0.05 -0.08 0.08 0.14 0.02 0.00 0.00 175.26 175.47 1x44 s VAL 31 N -2.41 0.75 0.04 2.63 -7.23 -0.94 -1.63 120.40 111.62 1x44 s VAL 31 Ca -0.07 -2.00 -0.15 0.00 -1.81 0.00 0.00 61.98 57.95 1x44 s VAL 31 Cb -0.03 -2.20 -0.34 0.00 0.56 0.00 0.00 36.38 34.38 1x44 s VAL 31 CO -0.04 0.00 1.04 -1.28 -0.31 0.00 0.00 175.10 174.50 1x44 h SER 32 N 1.55 0.83 -2.65 4.85 0.87 -0.63 -3.42 113.55 114.95 1x44 h SER 32 Ca -0.38 -0.86 -0.45 0.00 -1.23 0.00 0.00 61.79 58.87 1x44 h SER 32 Cb 1.30 -0.27 0.07 0.00 -0.44 0.00 0.00 62.40 63.05 1x44 h SER 32 CO 0.63 1.67 0.06 -1.61 -0.53 0.00 0.00 176.83 177.05 1x44 s GLU 33 N -2.69 2.19 0.38 2.24 2.02 -1.26 -4.98 118.70 116.59 1x44 s GLU 33 Ca -0.09 -0.78 0.08 0.00 0.02 0.00 0.00 54.97 54.20 1x44 s GLU 33 Cb 0.05 -2.37 -0.03 0.00 0.10 0.00 0.00 34.13 31.87 1x44 s GLU 33 CO 0.94 -1.06 0.29 0.16 0.02 0.00 0.00 175.26 175.61 1x44 s ASP 34 N -4.54 5.00 -0.89 -0.19 1.47 -1.26 -4.57 116.67 111.68 1x44 s ASP 34 Ca 0.61 -0.71 -0.11 0.00 1.18 0.00 0.00 52.55 53.52 1x44 s ASP 34 Cb -0.09 -0.71 0.11 0.00 -0.34 0.00 0.00 42.92 41.90 1x44 s ASP 34 CO 0.42 -0.49 0.28 0.47 0.68 0.00 0.00 175.17 176.53 1x44 n ASP 35 N -1.40 -1.13 -4.87 2.11 8.00 -0.87 -4.84 116.55 113.55 1x44 n ASP 35 Ca 0.00 -0.46 -0.30 0.00 0.71 0.00 0.00 54.79 54.75 1x44 n ASP 35 Cb 0.61 -1.02 0.07 0.00 -0.02 0.00 0.00 41.12 40.76 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 -2.23 2.71 -0.47 2.24 0.00 -1.26 -5.05 121.76 117.69 1x44 s ALA 36 Ca 0.40 -0.41 0.04 0.00 0.00 0.00 0.00 51.96 51.99 1x44 s ALA 36 Cb -0.23 -3.02 0.12 0.00 0.00 0.00 0.00 23.12 19.99 1x44 s ALA 36 CO 0.49 -1.39 0.22 1.21 0.00 0.00 0.00 175.76 176.28 1x44 s ASN 37 N -4.34 4.32 0.65 0.00 2.47 -1.26 -5.00 114.94 111.77 1x44 s ASN 37 Ca 0.60 -2.79 -0.11 0.00 0.42 0.00 0.00 52.86 50.97 1x44 s ASN 37 Cb -0.12 -1.56 -0.02 0.00 -1.45 0.00 0.00 41.25 38.11 1x44 s ASN 37 CO 0.51 -0.26 1.04 0.68 -3.72 0.00 0.00 177.10 175.35 1x44 s VAL 38 N 0.03 4.37 -0.29 -5.21 -7.23 -1.26 -4.85 120.40 105.96 1x44 s VAL 38 Ca 0.16 0.80 -0.01 0.00 -1.81 0.00 0.00 61.98 61.11 1x44 s VAL 38 Cb -0.24 -3.64 0.05 0.00 0.56 0.00 0.00 36.38 33.10 1x44 s VAL 38 CO -0.02 -0.98 -0.02 -0.54 -0.31 0.00 0.00 175.10 173.23 1x44 s LYS 39 N -5.03 2.50 0.00 4.82 1.02 0.13 -4.90 119.74 118.27 1x44 s LYS 39 Ca 0.57 -1.21 -0.23 0.00 0.02 0.00 0.00 55.97 55.11 1x44 s LYS 39 Cb -0.12 -3.13 -0.05 0.00 -0.52 0.00 0.00 37.83 34.01 1x44 s LYS 39 CO 0.53 -0.57 0.70 -1.58 -0.92 0.00 0.00 175.35 173.51 1x44 s TRP 40 N 1.26 3.68 -0.02 3.18 0.52 -1.26 0.93 118.94 127.23 1x44 s TRP 40 Ca -0.04 1.34 0.05 0.00 0.02 0.00 0.00 56.10 57.47 1x44 s TRP 40 Cb -0.19 -2.76 -0.01 0.00 -1.15 0.00 0.00 33.47 29.36 1x44 s TRP 40 CO -0.02 0.25 -0.18 -0.06 0.02 0.00 0.00 176.95 176.96 1x44 s PHE 41 N 0.13 1.60 -0.73 -1.98 0.40 0.18 -1.51 117.98 116.07 1x44 s PHE 41 Ca 0.36 -0.32 -0.10 0.00 -0.60 0.00 0.00 56.93 56.27 1x44 s PHE 41 Cb -0.19 -1.03 0.19 0.00 0.51 0.00 0.00 43.02 42.49 1x44 s PHE 41 CO 0.20 -0.04 0.62 0.21 0.70 0.00 0.00 175.22 176.91 1x44 s LYS 42 N -0.37 3.15 -0.61 0.44 2.20 0.20 -1.09 119.74 123.66 1x44 s LYS 42 Ca 0.06 -2.42 0.00 0.00 -0.36 0.00 0.00 55.97 53.25 1x44 s LYS 42 Cb -0.07 -4.15 0.00 0.00 -1.51 0.00 0.00 37.83 32.10 1x44 s LYS 42 CO -0.00 -1.25 0.00 -1.71 -0.36 0.00 0.00 175.35 172.03 1x44 n ASN 43 N 3.91 -3.05 0.00 1.43 2.85 -0.16 -3.25 115.26 116.98 1x44 n ASN 43 Ca 0.09 0.06 0.00 0.00 -0.11 0.00 0.00 54.58 54.63 1x44 n ASN 43 Cb 0.43 -1.88 0.00 0.00 1.24 0.00 0.00 39.78 39.57 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 -1.49 2.30 3.79 8.20 0.00 -1.26 -5.03 105.19 111.71 1x44 n GLY 44 Ca -0.07 -0.52 -0.35 0.00 0.00 0.00 0.00 46.02 45.08 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 4.06 0.24 1.61 -1.05 -1.20 -4.94 118.70 117.41 1x44 s GLU 45 Ca 0.00 1.37 -0.26 0.00 -0.15 0.00 0.00 54.97 55.93 1x44 s GLU 45 Cb 0.00 -2.31 -0.09 0.00 -0.44 0.00 0.00 34.13 31.29 1x44 s GLU 45 CO 0.00 -0.21 0.86 -2.00 0.95 0.00 0.00 175.26 174.85 1x44 s GLU 46 N -2.88 4.59 -0.19 -4.83 2.12 -1.26 0.62 118.70 116.87 1x44 s GLU 46 Ca 0.62 1.24 -0.13 0.00 0.36 0.00 0.00 54.97 57.06 1x44 s GLU 46 Cb -0.17 -3.08 -0.05 0.00 0.26 0.00 0.00 34.13 31.10 1x44 s GLU 46 CO 0.22 0.45 0.26 0.42 -0.54 0.00 0.00 175.26 176.06 1x44 s ILE 47 N -1.35 5.31 -0.58 -3.70 1.01 -0.57 -4.83 121.20 116.50 1x44 s ILE 47 Ca 0.42 0.45 0.01 0.00 0.00 0.00 0.00 60.65 61.53 1x44 s ILE 47 Cb -0.22 -3.60 0.15 0.00 0.01 0.00 0.00 42.46 38.80 1x44 s ILE 47 CO 0.26 0.36 0.36 -0.63 0.00 0.00 0.00 174.94 175.29 1x44 s ILE 48 N 0.72 3.12 1.21 2.92 -1.09 -1.26 -4.82 121.20 121.99 1x44 s ILE 48 Ca 0.14 -3.23 -0.19 0.00 -2.23 0.00 0.00 60.65 55.13 1x44 s ILE 48 Cb -0.13 -3.09 0.29 0.00 -1.58 0.00 0.00 42.46 37.95 1x44 s ILE 48 CO 0.04 -0.85 1.11 -2.16 -1.23 0.00 0.00 174.94 171.85 1x44 s PRO 49 N -0.28 -1.28 0.00 2.79 0.04 -1.26 -4.78 135.00 130.22 1x44 s PRO 49 Ca 0.18 -0.08 0.00 0.00 0.04 0.00 0.00 61.00 61.13 1x44 s PRO 49 Cb -0.22 -1.59 0.00 0.00 0.04 0.00 0.00 34.50 32.72 1x44 s PRO 49 CO -0.02 -3.75 0.00 0.41 0.04 0.00 0.00 177.00 173.68 1x44 n GLY 50 N -0.94 -1.69 0.00 0.56 0.00 -1.26 -4.80 105.19 97.06 1x44 n GLY 50 Ca 0.13 -1.14 0.08 0.00 0.00 0.00 0.00 46.02 45.09 1x44 n GLY 50 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x44 n PRO 51 N -0.23 0.48 0.00 1.61 -0.04 -1.26 -3.40 135.00 132.16 1x44 n PRO 51 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 1x44 n PRO 51 Cb 0.00 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 31.96 1x44 n PRO 51 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1x44 n LYS 52 N -1.01 0.32 -0.84 0.54 5.02 -1.26 -5.10 118.16 115.84 1x44 n LYS 52 Ca 0.12 0.00 -0.35 0.00 -2.02 0.00 0.00 58.31 56.06 1x44 n LYS 52 Cb 0.06 -0.68 0.10 0.00 -0.02 0.00 0.00 35.03 34.49 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 -1.69 -3.11 -0.02 4.39 7.64 -1.22 -4.95 113.62 114.66 1x44 n SER 53 Ca 0.00 0.07 -0.21 0.00 1.01 0.00 0.00 58.87 59.74 1x44 n SER 53 Cb 0.18 -0.88 -0.13 0.00 -1.01 0.00 0.00 64.21 62.37 1x44 n SER 53 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 1x44 h ARG 54 N -1.51 0.17 -7.11 1.43 3.08 -1.89 -3.43 114.38 105.11 1x44 h ARG 54 Ca -0.46 -0.29 -0.46 0.00 0.07 0.00 0.00 59.98 58.84 1x44 h ARG 54 Cb 1.34 0.11 0.00 0.00 0.08 0.00 0.00 29.97 31.50 1x44 h ARG 54 CO 0.31 1.14 0.36 0.71 -1.07 0.00 0.00 179.97 181.41 1x44 s TYR 55 N -2.44 3.29 -0.10 3.04 1.51 -1.26 -3.79 117.35 117.60 1x44 s TYR 55 Ca -0.22 1.55 -0.03 0.00 -1.01 0.00 0.00 57.07 57.36 1x44 s TYR 55 Cb 0.04 -2.87 0.05 0.00 -0.11 0.00 0.00 41.96 39.07 1x44 s TYR 55 CO 0.72 -0.35 0.09 1.03 -1.11 0.00 0.00 175.55 175.93 1x44 s ARG 56 N -3.52 0.00 -0.38 -0.62 0.52 -0.96 -4.01 118.95 109.98 1x44 s ARG 56 Ca 0.62 0.22 -0.16 0.00 -0.52 0.00 0.00 55.73 55.89 1x44 s ARG 56 Cb -0.11 -1.02 0.00 0.00 0.52 0.00 0.00 34.95 34.35 1x44 s ARG 56 CO 0.21 -0.47 0.38 0.42 0.02 0.00 0.00 175.30 175.85 1x44 s ILE 57 N 2.18 5.15 -0.01 1.52 1.01 -1.26 -2.08 121.20 127.71 1x44 s ILE 57 Ca 0.04 -0.18 0.01 0.00 0.00 0.00 0.00 60.65 60.52 1x44 s ILE 57 Cb -0.14 -3.90 -0.04 0.00 0.01 0.00 0.00 42.46 38.39 1x44 s ILE 57 CO -0.06 -0.23 0.01 -0.60 0.00 0.00 0.00 174.94 174.06 1x44 s ARG 58 N 2.01 2.83 -0.20 2.79 3.52 -1.12 -5.03 118.95 123.75 1x44 s ARG 58 Ca 0.11 -0.57 -0.03 0.00 -0.13 0.00 0.00 55.73 55.11 1x44 s ARG 58 Cb -0.17 -2.70 -0.01 0.00 -1.56 0.00 0.00 34.95 30.51 1x44 s ARG 58 CO 0.12 0.64 -0.08 0.08 -0.81 0.00 0.00 175.30 175.25 1x44 s VAL 59 N -1.06 3.19 -0.17 7.11 1.01 -1.26 -2.65 120.40 126.57 1x44 s VAL 59 Ca 0.19 -0.57 -0.01 0.00 0.00 0.00 0.00 61.98 61.59 1x44 s VAL 59 Cb -0.12 -2.42 0.05 0.00 0.00 0.00 0.00 36.38 33.89 1x44 s VAL 59 CO 0.09 0.46 -0.02 -1.61 0.00 0.00 0.00 175.10 174.02 1x44 s GLU 60 N 1.20 1.09 4.78 2.72 0.41 -0.72 -5.06 118.70 123.12 1x44 s GLU 60 Ca 0.02 -0.43 0.00 0.00 -0.41 0.00 0.00 54.97 54.15 1x44 s GLU 60 Cb -0.14 -1.94 0.00 0.00 -1.78 0.00 0.00 34.13 30.27 1x44 s GLU 60 CO -0.02 -0.49 0.00 0.41 -0.49 0.00 0.00 175.26 174.67 1x44 n GLY 61 N 4.95 2.99 0.88 -1.39 0.00 -1.26 -0.45 105.19 110.91 1x44 n GLY 61 Ca -0.10 0.29 0.08 0.00 0.00 0.00 0.00 46.02 46.30 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 9.94 2.93 -4.27 1.61 5.02 -1.26 -2.04 118.16 130.09 1x44 n LYS 62 Ca 0.00 -2.80 -0.19 0.00 -2.02 0.00 0.00 58.31 53.31 1x44 n LYS 62 Cb 0.00 -1.81 -0.13 0.00 -0.02 0.00 0.00 35.03 33.07 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 -2.72 0.83 0.15 1.97 0.00 0.41 -2.20 119.74 118.18 1x44 s LYS 63 Ca 0.41 -0.77 0.08 0.00 0.00 0.00 0.00 55.97 55.69 1x44 s LYS 63 Cb 0.33 -0.81 -0.04 0.00 0.00 0.00 0.00 37.83 37.31 1x44 s LYS 63 CO 0.09 0.19 -0.09 -1.01 0.00 0.00 0.00 175.35 174.54 1x44 s HIS 64 N -0.97 2.70 -0.21 1.78 3.76 0.14 -1.75 115.29 120.73 1x44 s HIS 64 Ca -0.01 -0.19 -0.04 0.00 -0.15 0.00 0.00 55.06 54.68 1x44 s HIS 64 Cb -0.08 -1.36 0.09 0.00 1.11 0.00 0.00 32.58 32.34 1x44 s HIS 64 CO 0.01 0.47 0.18 0.42 -0.85 0.00 0.00 174.74 174.97 1x44 s ILE 65 N -1.49 -0.24 -0.41 0.60 1.09 -1.08 -0.96 121.20 118.71 1x44 s ILE 65 Ca 0.24 -0.21 -0.18 0.00 -1.10 0.00 0.00 60.65 59.40 1x44 s ILE 65 Cb -0.10 -0.69 0.02 0.00 -1.06 0.00 0.00 42.46 40.63 1x44 s ILE 65 CO 0.15 -0.29 0.48 -0.22 -0.10 0.00 0.00 174.94 174.96 1x44 s LEU 66 N 2.25 4.69 0.02 2.97 0.20 -0.12 -2.80 118.68 125.89 1x44 s LEU 66 Ca 0.06 -0.48 -0.11 0.00 0.69 0.00 0.00 54.13 54.28 1x44 s LEU 66 Cb -0.16 -2.48 -0.05 0.00 -0.43 0.00 0.00 46.19 43.07 1x44 s LEU 66 CO -0.14 -0.58 0.36 -0.51 -0.29 0.00 0.00 176.35 175.18 1x44 s ILE 67 N 2.29 5.13 -0.25 6.68 -1.16 -0.88 -1.48 121.20 131.53 1x44 s ILE 67 Ca 0.15 0.55 0.02 0.00 -0.51 0.00 0.00 60.65 60.86 1x44 s ILE 67 Cb -0.16 -3.64 0.06 0.00 0.61 0.00 0.00 42.46 39.33 1x44 s ILE 67 CO 0.14 0.45 -0.07 -0.63 -2.81 0.00 0.00 174.94 172.02 1x44 s ILE 68 N -1.22 1.79 -0.64 2.00 1.01 0.29 -2.27 121.20 122.16 1x44 s ILE 68 Ca 0.27 -1.43 -0.28 0.00 0.00 0.00 0.00 60.65 59.22 1x44 s ILE 68 Cb -0.15 -2.01 0.03 0.00 0.01 0.00 0.00 42.46 40.34 1x44 s ILE 68 CO 0.14 -0.10 1.25 -1.61 0.00 0.00 0.00 174.94 174.62 1x44 s GLU 69 N 1.27 3.36 0.00 2.79 2.02 -1.25 -2.60 118.70 124.29 1x44 s GLU 69 Ca -0.06 0.06 0.00 0.00 0.02 0.00 0.00 54.97 54.99 1x44 s GLU 69 Cb -0.19 -4.09 0.00 0.00 0.10 0.00 0.00 34.13 29.95 1x44 s GLU 69 CO -0.06 -1.90 0.00 0.41 0.02 0.00 0.00 175.26 173.73 1x44 n GLY 70 N 5.21 -0.51 3.48 -1.39 0.00 -1.20 -4.96 105.19 105.82 1x44 n GLY 70 Ca 0.07 -0.35 -0.43 0.00 0.00 0.00 0.00 46.02 45.31 1x44 n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1x44 s ALA 71 N -0.47 3.16 0.77 4.61 0.00 -0.05 -4.70 121.76 125.07 1x44 s ALA 71 Ca 0.00 -2.61 -0.09 0.00 0.00 0.00 0.00 51.96 49.26 1x44 s ALA 71 Cb 0.00 -4.20 0.08 0.00 0.00 0.00 0.00 23.12 19.00 1x44 s ALA 71 CO 0.00 -3.18 1.10 0.95 0.00 0.00 0.00 175.76 174.63 1x44 s THR 72 N 3.41 2.14 0.26 0.00 -4.23 -1.26 -2.09 115.64 113.86 1x44 s THR 72 Ca 0.37 -0.15 -0.03 0.00 -1.18 0.00 0.00 61.69 60.71 1x44 s THR 72 Cb -0.03 -2.99 0.25 0.00 1.34 0.00 0.00 72.50 71.07 1x44 s THR 72 CO -0.10 0.00 1.69 0.11 -0.54 0.00 0.00 174.62 175.78 1x44 h LYS 73 N -0.86 0.30 -0.25 3.99 1.79 -1.94 -0.48 116.57 119.12 1x44 h LYS 73 Ca -0.45 -0.02 -0.01 0.00 -2.18 0.00 0.00 60.65 58.00 1x44 h LYS 73 Cb 1.31 -0.07 -0.01 0.00 -1.58 0.00 0.00 32.23 31.89 1x44 h LYS 73 CO 0.61 0.20 0.14 0.00 -1.08 0.00 0.00 179.45 179.31 1x44 h ALA 74 N 1.64 0.32 -1.30 3.86 0.00 -1.96 -2.31 119.26 119.52 1x44 h ALA 74 Ca 0.46 -0.07 0.37 0.00 0.00 0.00 0.00 54.91 55.67 1x44 h ALA 74 Cb 0.80 -0.10 -0.06 0.00 0.00 0.00 0.00 17.79 18.43 1x44 h ALA 74 CO -0.52 -0.15 0.92 -0.44 0.00 0.00 0.00 179.25 179.06 1x44 h ASP 75 N 0.29 0.07 -1.10 0.00 5.19 -1.44 -3.37 116.42 116.07 1x44 h ASP 75 Ca 0.09 0.02 -0.28 0.00 -0.62 0.00 0.00 57.03 56.24 1x44 h ASP 75 Cb 0.07 0.01 0.01 0.00 0.18 0.00 0.00 39.33 39.59 1x44 h ASP 75 CO -0.01 -0.00 1.00 0.00 -3.12 0.00 0.00 179.24 177.10 1x44 n ALA 76 N -2.74 0.60 -3.02 3.45 0.00 -0.87 -4.86 120.51 113.07 1x44 n ALA 76 Ca 0.29 -1.12 -0.10 0.00 0.00 0.00 0.00 53.44 52.51 1x44 n ALA 76 Cb 1.33 -3.24 -0.06 0.00 0.00 0.00 0.00 19.45 17.48 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 13.30 0.02 -0.68 0.00 0.00 -1.22 -4.94 121.76 128.25 1x44 s ALA 77 Ca 0.96 -1.03 -0.27 0.00 0.00 0.00 0.00 51.96 51.62 1x44 s ALA 77 Cb -0.16 1.12 0.01 0.00 0.00 0.00 0.00 23.12 24.09 1x44 s ALA 77 CO 0.19 -0.81 1.46 -2.00 0.00 0.00 0.00 175.76 174.59 1x44 s GLU 78 N -3.98 3.06 -0.36 0.00 2.12 -1.26 -3.25 118.70 115.03 1x44 s GLU 78 Ca 0.25 0.09 -0.23 0.00 0.36 0.00 0.00 54.97 55.45 1x44 s GLU 78 Cb 0.00 -4.23 0.01 0.00 0.26 0.00 0.00 34.13 30.18 1x44 s GLU 78 CO 0.10 -2.27 0.77 0.71 -0.54 0.00 0.00 175.26 174.03 1x44 s TYR 79 N 6.68 3.12 -0.02 5.30 1.51 -0.71 -0.99 117.35 132.25 1x44 s TYR 79 Ca 0.46 0.54 0.07 0.00 -1.01 0.00 0.00 57.07 57.13 1x44 s TYR 79 Cb -0.10 -3.38 -0.02 0.00 -0.11 0.00 0.00 41.96 38.35 1x44 s TYR 79 CO 0.18 -0.73 -0.22 -1.12 -1.11 0.00 0.00 175.55 172.56 1x44 s SER 80 N 1.84 2.53 0.32 2.29 0.01 -0.25 -1.07 113.70 119.36 1x44 s SER 80 Ca 0.31 -0.39 0.06 0.00 1.31 0.00 0.00 55.95 57.24 1x44 s SER 80 Cb -0.13 -0.29 -0.01 0.00 0.21 0.00 0.00 66.02 65.79 1x44 s SER 80 CO 0.17 0.26 0.42 0.68 0.41 0.00 0.00 173.24 175.19 1x44 s VAL 81 N -0.50 4.17 -0.09 3.43 -7.23 0.34 0.48 120.40 121.01 1x44 s VAL 81 Ca 0.08 -1.06 -0.04 0.00 -1.81 0.00 0.00 61.98 59.16 1x44 s VAL 81 Cb -0.08 -3.44 0.05 0.00 0.56 0.00 0.00 36.38 33.47 1x44 s VAL 81 CO -0.01 -0.19 0.18 -0.32 -0.31 0.00 0.00 175.10 174.46 1x44 s MET 82 N -4.12 0.09 0.27 4.82 1.75 0.26 -2.24 119.30 120.14 1x44 s MET 82 Ca 0.43 0.54 0.02 0.00 -1.25 0.00 0.00 55.69 55.42 1x44 s MET 82 Cb -0.09 -0.19 0.02 0.00 2.84 0.00 0.00 34.83 37.41 1x44 s MET 82 CO 0.30 -0.25 0.13 0.25 -0.65 0.00 0.00 175.02 174.80 1x44 n THR 83 N 4.89 0.00 0.22 10.11 -2.24 0.63 0.17 114.28 128.06 1x44 n THR 83 Ca -0.13 -1.15 0.06 0.00 -2.27 0.00 0.00 64.05 60.56 1x44 n THR 83 Cb 0.51 -0.06 0.57 0.00 -2.10 0.00 0.00 70.33 69.24 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 0.80 1.06 -0.31 4.28 1.35 -1.89 -3.31 112.91 114.89 1x44 h THR 84 Ca -0.19 -0.25 -0.24 0.00 -0.55 0.00 0.00 66.41 65.18 1x44 h THR 84 Cb 0.65 1.07 -0.26 0.00 -1.73 0.00 0.00 68.15 67.88 1x44 h THR 84 CO 0.31 0.08 -0.67 0.61 -0.25 0.00 0.00 175.52 175.59 1x44 n GLY 85 N -1.34 1.66 3.60 5.82 0.00 -1.13 -4.59 105.19 109.22 1x44 n GLY 85 Ca -0.02 -0.59 -0.04 0.00 0.00 0.00 0.00 46.02 45.38 1x44 n GLY 85 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1x44 s GLY 86 N -2.14 -0.35 0.01 -0.02 0.00 -0.36 -4.01 107.32 100.44 1x44 s GLY 86 Ca 0.21 1.04 -0.21 0.00 0.00 0.00 0.00 44.72 45.75 1x44 s GLY 86 CO -0.06 0.31 0.47 -0.86 0.00 0.00 0.00 173.10 172.96 1x44 s GLN 87 N -2.70 0.92 0.05 2.90 0.00 -1.26 -0.27 119.66 119.31 1x44 s GLN 87 Ca 0.10 -0.16 -0.05 0.00 -0.00 0.00 0.00 55.36 55.25 1x44 s GLN 87 Cb 0.00 0.42 -0.02 0.00 0.00 0.00 0.00 33.01 33.42 1x44 s GLN 87 CO -0.04 -0.30 0.08 0.45 0.00 0.00 0.00 175.29 175.47 1x44 s SER 88 N -1.67 0.26 0.04 12.60 0.15 -0.95 -4.87 113.70 119.27 1x44 s SER 88 Ca -0.08 -0.71 0.01 0.00 0.70 0.00 0.00 55.95 55.86 1x44 s SER 88 Cb -0.02 0.25 -0.03 0.00 -1.71 0.00 0.00 66.02 64.51 1x44 s SER 88 CO 0.02 -0.59 -0.05 -0.94 1.20 0.00 0.00 173.24 172.88 1x44 s SER 89 N -2.55 0.56 0.07 5.45 1.04 -1.26 -0.50 113.70 116.49 1x44 s SER 89 Ca 0.01 -0.65 -0.15 0.00 0.48 0.00 0.00 55.95 55.64 1x44 s SER 89 Cb 0.03 0.10 0.03 0.00 0.10 0.00 0.00 66.02 66.28 1x44 s SER 89 CO -0.08 -0.34 0.35 0.00 0.98 0.00 0.00 173.24 174.15 1x44 s ALA 90 N -2.09 -0.80 -0.19 5.32 0.00 -0.23 -4.27 121.76 119.51 1x44 s ALA 90 Ca -0.07 0.04 -0.03 0.00 0.00 0.00 0.00 51.96 51.90 1x44 s ALA 90 Cb -0.05 0.42 -0.01 0.00 0.00 0.00 0.00 23.12 23.48 1x44 s ALA 90 CO -0.03 -0.49 -0.06 0.15 0.00 0.00 0.00 175.76 175.34 1x44 s LYS 91 N -2.91 3.42 -0.31 0.00 1.02 -1.26 -1.73 119.74 117.97 1x44 s LYS 91 Ca -0.02 -0.62 -0.05 0.00 0.02 0.00 0.00 55.97 55.29 1x44 s LYS 91 Cb 0.00 -2.91 0.03 0.00 -0.52 0.00 0.00 37.83 34.44 1x44 s LYS 91 CO -0.06 -0.04 0.06 -1.17 -0.92 0.00 0.00 175.35 173.23 1x44 s LEU 92 N 1.05 4.01 -0.27 3.17 2.96 -1.20 -1.10 118.68 127.30 1x44 s LEU 92 Ca 0.00 -1.03 -0.10 0.00 -0.22 0.00 0.00 54.13 52.78 1x44 s LEU 92 Cb -0.15 -1.82 -0.04 0.00 0.50 0.00 0.00 46.19 44.68 1x44 s LEU 92 CO -0.00 -0.26 0.16 -0.44 -1.32 0.00 0.00 176.35 174.49 1x44 s SER 93 N 1.39 5.81 -0.25 3.68 0.01 -0.23 -3.39 113.70 120.72 1x44 s SER 93 Ca -0.01 -0.06 -0.08 0.00 1.31 0.00 0.00 55.95 57.10 1x44 s SER 93 Cb -0.19 -2.07 -0.03 0.00 0.21 0.00 0.00 66.02 63.94 1x44 s SER 93 CO 0.01 -0.05 0.10 -0.69 0.41 0.00 0.00 173.24 173.02 1x44 s VAL 94 N 1.72 4.59 0.37 3.43 1.01 -1.26 -1.61 120.40 128.67 1x44 s VAL 94 Ca 0.07 -0.08 0.08 0.00 0.00 0.00 0.00 61.98 62.05 1x44 s VAL 94 Cb -0.16 -3.15 -0.06 0.00 0.00 0.00 0.00 36.38 33.01 1x44 s VAL 94 CO 0.09 0.34 0.02 -1.81 0.00 0.00 0.00 175.10 173.74 1x44 s ASP 95 N 1.48 4.05 -0.31 3.32 1.01 -0.47 -4.81 116.67 120.94 1x44 s ASP 95 Ca 0.06 -1.15 -0.13 0.00 0.71 0.00 0.00 52.55 52.04 1x44 s ASP 95 Cb -0.15 -0.45 -0.03 0.00 1.01 0.00 0.00 42.92 43.30 1x44 s ASP 95 CO 0.05 -0.34 0.26 -0.76 0.21 0.00 0.00 175.17 174.59 1x44 s LEU 96 N -3.72 4.23 0.45 1.23 1.43 -1.26 -0.86 118.68 120.18 1x44 s LEU 96 Ca 0.35 -0.12 -0.24 0.00 -1.03 0.00 0.00 54.13 53.09 1x44 s LEU 96 Cb 0.04 -2.20 -0.09 0.00 0.03 0.00 0.00 46.19 43.96 1x44 s LEU 96 CO 0.19 -0.17 1.19 1.17 0.23 0.00 0.00 176.35 178.96 1x44 n LYS 97 N 5.16 1.68 -2.70 1.70 4.81 -1.26 -4.92 118.16 122.63 1x44 n LYS 97 Ca -0.12 0.60 -0.43 0.00 -0.87 0.00 0.00 58.31 57.50 1x44 n LYS 97 Cb 0.51 -2.30 -0.03 0.00 0.02 0.00 0.00 35.03 33.23 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 -0.67 7.17 0.00 3.14 0.15 -1.26 -4.89 113.70 117.34 1x44 s SER 98 Ca 0.64 1.45 0.00 0.00 0.70 0.00 0.00 55.95 58.73 1x44 s SER 98 Cb -0.51 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.26 1x44 s SER 98 CO 0.56 -0.51 0.00 0.61 1.20 0.00 0.00 173.24 175.10 1x44 n GLY 99 N 3.20 0.12 3.58 9.45 0.00 -1.26 -5.07 105.19 115.21 1x44 n GLY 99 Ca 0.09 -1.36 -0.42 0.00 0.00 0.00 0.00 46.02 44.33 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 3.17 -0.06 1.61 0.04 -1.26 -4.99 135.00 131.50 1x44 s PRO 100 Ca 0.00 1.10 0.02 0.00 0.04 0.00 0.00 61.00 62.15 1x44 s PRO 100 Cb 0.00 -4.22 -0.03 0.00 0.04 0.00 0.00 34.50 30.29 1x44 s PRO 100 CO 0.00 -2.06 -0.11 0.45 0.04 0.00 0.00 177.00 175.32 1x44 s SER 101 N 6.30 4.33 0.28 6.66 0.15 -1.26 -5.00 113.70 125.16 1x44 s SER 101 Ca 0.73 -0.12 0.11 0.00 0.70 0.00 0.00 55.95 57.37 1x44 s SER 101 Cb -0.18 -1.06 0.90 0.00 -1.71 0.00 0.00 66.02 63.98 1x44 s SER 101 CO 0.30 0.34 1.24 -1.54 1.20 0.00 0.00 173.24 174.78 1x44 n SER 102 N 2.36 0.14 0.00 5.45 3.41 -1.26 -5.28 113.62 118.44 1x44 n SER 102 Ca -0.18 1.32 0.00 0.00 -0.26 0.00 0.00 58.87 59.75 1x44 n SER 102 Cb 0.53 -0.59 0.00 0.00 -0.26 0.00 0.00 64.21 63.89 1x44 n SER 102 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49