#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 4.58 -0.29 1.61 0.01 -1.26 -5.14 113.70 113.21 1x44 s SER 2 Ca 0.00 -0.77 -0.12 0.00 1.31 0.00 0.00 55.95 56.36 1x44 s SER 2 Cb 0.00 -0.73 0.11 0.00 0.21 0.00 0.00 66.02 65.61 1x44 s SER 2 CO 0.00 -0.22 0.67 -0.44 0.41 0.00 0.00 173.24 173.66 1x44 s SER 3 N -3.78 -1.08 0.23 2.44 0.01 -1.26 -5.05 113.70 105.21 1x44 s SER 3 Ca 0.36 1.55 -0.17 0.00 1.31 0.00 0.00 55.95 59.00 1x44 s SER 3 Cb -0.03 1.98 0.25 0.00 0.21 0.00 0.00 66.02 68.43 1x44 s SER 3 CO 0.21 -0.23 1.56 1.23 0.41 0.00 0.00 173.24 176.43 1x44 h GLY 4 N 7.64 0.14 -3.91 3.44 0.00 -2.09 -3.38 103.07 104.92 1x44 h GLY 4 Ca -0.22 0.46 -0.50 0.00 0.00 0.00 0.00 47.33 47.07 1x44 h GLY 4 CO 0.12 -0.23 0.38 -0.56 0.00 0.00 0.00 176.54 176.25 1x44 s SER 5 N -5.30 7.53 0.25 0.19 0.01 -1.26 -5.06 113.70 110.06 1x44 s SER 5 Ca -0.14 1.94 0.10 0.00 1.31 0.00 0.00 55.95 59.16 1x44 s SER 5 Cb 0.20 -2.60 -0.04 0.00 0.21 0.00 0.00 66.02 63.78 1x44 s SER 5 CO 0.72 0.02 -0.07 -0.55 0.41 0.00 0.00 173.24 173.77 1x44 s SER 6 N -0.65 4.28 1.16 2.44 0.15 -1.26 -5.13 113.70 114.68 1x44 s SER 6 Ca 0.44 -0.71 -0.15 0.00 0.70 0.00 0.00 55.95 56.23 1x44 s SER 6 Cb -0.26 -0.70 0.27 0.00 -1.71 0.00 0.00 66.02 63.61 1x44 s SER 6 CO 0.32 0.03 1.05 -0.83 1.20 0.00 0.00 173.24 175.02 1x44 s GLY 7 N -3.45 1.54 -0.17 9.45 0.00 -1.26 -4.92 107.32 108.50 1x44 s GLY 7 Ca 0.30 -0.51 -0.03 0.00 0.00 0.00 0.00 44.72 44.48 1x44 s GLY 7 CO 0.18 0.26 -0.07 -0.42 0.00 0.00 0.00 173.10 173.04 1x44 s ILE 8 N -2.74 3.40 -0.13 0.90 1.01 -1.26 -4.70 121.20 117.68 1x44 s ILE 8 Ca 0.68 -0.52 -0.05 0.00 0.00 0.00 0.00 60.65 60.76 1x44 s ILE 8 Cb -0.18 -2.49 -0.04 0.00 0.01 0.00 0.00 42.46 39.76 1x44 s ILE 8 CO 0.59 0.48 0.05 -0.04 0.00 0.00 0.00 174.94 176.02 1x44 s MET 9 N 0.80 3.46 -0.71 2.79 -1.94 -1.26 -0.08 119.30 122.37 1x44 s MET 9 Ca -0.03 -0.32 -0.27 0.00 -1.71 0.00 0.00 55.69 53.36 1x44 s MET 9 Cb -0.15 -3.04 0.02 0.00 2.01 0.00 0.00 34.83 33.68 1x44 s MET 9 CO 0.01 0.56 1.35 0.08 -0.01 0.00 0.00 175.02 177.01 1x44 s VAL 10 N -0.45 3.70 0.17 -6.03 1.01 -1.26 0.13 120.40 117.66 1x44 s VAL 10 Ca 0.10 0.42 -0.11 0.00 0.00 0.00 0.00 61.98 62.39 1x44 s VAL 10 Cb -0.12 -4.77 0.05 0.00 0.00 0.00 0.00 36.38 31.53 1x44 s VAL 10 CO 0.02 -1.69 1.63 0.71 0.00 0.00 0.00 175.10 175.77 1x44 h THR 11 N 6.15 1.26 -3.54 3.92 1.35 -1.58 -3.38 112.91 117.09 1x44 h THR 11 Ca -0.28 -1.08 -0.68 0.00 -0.55 0.00 0.00 66.41 63.83 1x44 h THR 11 Cb 1.07 0.86 -0.37 0.00 -1.73 0.00 0.00 68.15 67.97 1x44 h THR 11 CO 1.26 0.39 -0.58 -0.75 -0.25 0.00 0.00 175.52 175.59 1x44 s LYS 12 N -5.07 1.94 0.89 4.72 2.20 -1.08 -4.96 119.74 118.38 1x44 s LYS 12 Ca -0.12 -2.10 -0.10 0.00 -0.36 0.00 0.00 55.97 53.29 1x44 s LYS 12 Cb 0.13 -3.45 0.13 0.00 -1.51 0.00 0.00 37.83 33.12 1x44 s LYS 12 CO 0.84 -1.06 1.12 -0.65 -0.36 0.00 0.00 175.35 175.24 1x44 s GLN 13 N 0.62 1.20 0.58 4.03 -1.52 -1.26 -2.75 119.66 120.56 1x44 s GLN 13 Ca 0.12 1.38 -0.18 0.00 -1.95 0.00 0.00 55.36 54.73 1x44 s GLN 13 Cb -0.22 -1.76 -0.04 0.00 -0.22 0.00 0.00 33.01 30.77 1x44 s GLN 13 CO -0.05 -2.45 1.11 -0.51 -0.25 0.00 0.00 175.29 173.15 1x44 s LEU 14 N -6.47 3.63 0.00 2.90 1.43 -1.26 -4.91 118.68 114.00 1x44 s LEU 14 Ca 0.65 2.07 0.08 0.00 -1.03 0.00 0.00 54.13 55.91 1x44 s LEU 14 Cb -0.21 -4.57 -0.02 0.00 0.03 0.00 0.00 46.19 41.42 1x44 s LEU 14 CO 0.58 -1.30 -0.25 -1.61 0.23 0.00 0.00 176.35 174.00 1x44 s GLU 15 N -3.59 1.93 0.33 1.70 2.02 -1.26 -4.80 118.70 115.03 1x44 s GLU 15 Ca 0.70 -0.96 -0.26 0.00 0.02 0.00 0.00 54.97 54.47 1x44 s GLU 15 Cb -0.21 -1.95 -0.14 0.00 0.10 0.00 0.00 34.13 31.93 1x44 s GLU 15 CO 0.31 0.52 0.82 -3.47 0.02 0.00 0.00 175.26 173.46 1x44 n ASP 16 N 2.23 0.35 -3.89 -0.19 -0.08 -1.26 -4.74 116.55 108.97 1x44 n ASP 16 Ca -0.16 1.08 -0.12 0.00 -1.51 0.00 0.00 54.79 54.07 1x44 n ASP 16 Cb 0.52 -1.20 -0.14 0.00 2.34 0.00 0.00 41.12 42.63 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 -1.19 0.06 -0.27 5.18 2.01 -0.58 -4.97 115.64 115.87 1x44 s THR 17 Ca 0.61 -0.12 0.02 0.00 0.31 0.00 0.00 61.69 62.51 1x44 s THR 17 Cb -0.68 -0.08 0.07 0.00 0.01 0.00 0.00 72.50 71.82 1x44 s THR 17 CO 0.58 -0.04 -0.04 -0.89 -0.69 0.00 0.00 174.62 173.54 1x44 s THR 18 N -0.16 1.87 0.50 -0.82 2.01 -1.26 -2.19 115.64 115.59 1x44 s THR 18 Ca -0.01 -1.62 0.04 0.00 0.31 0.00 0.00 61.69 60.41 1x44 s THR 18 Cb -0.01 -2.15 0.04 0.00 0.01 0.00 0.00 72.50 70.39 1x44 s THR 18 CO -0.00 -0.21 0.33 0.00 -0.69 0.00 0.00 174.62 174.04 1x44 n ALA 19 N 4.51 0.73 -2.54 7.40 0.00 -0.92 -4.97 120.51 124.72 1x44 n ALA 19 Ca -0.09 -2.03 -0.24 0.00 0.00 0.00 0.00 53.44 51.08 1x44 n ALA 19 Cb 0.43 0.87 -0.08 0.00 0.00 0.00 0.00 19.45 20.67 1x44 n ALA 19 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.50 178.21 1x44 s TYR 20 N -2.53 2.56 -0.42 0.00 2.02 -1.26 -1.22 117.35 116.50 1x44 s TYR 20 Ca 0.25 -0.40 -0.27 0.00 -0.37 0.00 0.00 57.07 56.27 1x44 s TYR 20 Cb -0.02 -1.44 -0.03 0.00 -0.40 0.00 0.00 41.96 40.07 1x44 s TYR 20 CO 0.16 0.49 1.95 0.00 -1.57 0.00 0.00 175.55 176.58 1x44 n GLY 22 N 5.62 0.78 3.89 0.00 0.00 -0.80 -4.88 105.19 109.80 1x44 n GLY 22 Ca 0.25 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.51 2.45 -0.30 1.61 0.41 -0.55 -4.36 118.70 117.45 1x44 s GLU 23 Ca 0.00 0.32 -0.15 0.00 -0.41 0.00 0.00 54.97 54.73 1x44 s GLU 23 Cb 0.00 -1.99 -0.03 0.00 -1.78 0.00 0.00 34.13 30.33 1x44 s GLU 23 CO 0.00 -1.30 0.35 0.50 -0.49 0.00 0.00 175.26 174.33 1x44 s ARG 24 N -5.44 3.85 -0.05 1.61 3.52 -1.26 -0.23 118.95 120.94 1x44 s ARG 24 Ca 0.60 -0.15 -0.13 0.00 -0.13 0.00 0.00 55.73 55.91 1x44 s ARG 24 Cb -0.11 -3.71 -0.05 0.00 -1.56 0.00 0.00 34.95 29.52 1x44 s ARG 24 CO 0.51 -0.36 0.35 0.08 -0.81 0.00 0.00 175.30 175.07 1x44 s VAL 25 N 2.03 5.16 -0.14 7.11 1.01 -1.09 -4.94 120.40 129.55 1x44 s VAL 25 Ca 0.13 0.70 -0.01 0.00 0.00 0.00 0.00 61.98 62.80 1x44 s VAL 25 Cb -0.16 -3.65 0.04 0.00 0.00 0.00 0.00 36.38 32.60 1x44 s VAL 25 CO 0.11 0.54 -0.02 -1.61 0.00 0.00 0.00 175.10 174.12 1x44 s GLU 26 N -0.75 1.05 -0.35 2.72 2.02 -1.26 -0.44 118.70 121.68 1x44 s GLU 26 Ca 0.21 -0.28 -0.08 0.00 0.02 0.00 0.00 54.97 54.85 1x44 s GLU 26 Cb -0.15 -1.67 0.04 0.00 0.10 0.00 0.00 34.13 32.44 1x44 s GLU 26 CO 0.10 -0.42 0.14 -0.51 0.02 0.00 0.00 175.26 174.60 1x44 s LEU 27 N 1.79 4.48 0.10 1.80 1.43 -0.48 -4.94 118.68 122.85 1x44 s LEU 27 Ca 0.02 -1.14 -0.02 0.00 -1.03 0.00 0.00 54.13 51.96 1x44 s LEU 27 Cb -0.14 -1.91 -0.05 0.00 0.03 0.00 0.00 46.19 44.12 1x44 s LEU 27 CO -0.07 -0.36 0.28 -0.70 0.23 0.00 0.00 176.35 175.73 1x44 s GLU 28 N 1.43 3.52 0.17 1.70 2.12 -1.26 -0.86 118.70 125.52 1x44 s GLU 28 Ca -0.00 -0.29 -0.24 0.00 0.36 0.00 0.00 54.97 54.80 1x44 s GLU 28 Cb -0.20 -2.96 0.06 0.00 0.26 0.00 0.00 34.13 31.30 1x44 s GLU 28 CO 0.04 0.55 0.75 0.00 -0.54 0.00 0.00 175.26 176.05 1x44 s GLU 30 N -3.62 0.88 0.33 0.00 2.02 -1.11 -0.17 118.70 117.03 1x44 s GLU 30 Ca 0.07 -1.20 0.02 0.00 0.02 0.00 0.00 54.97 53.89 1x44 s GLU 30 Cb -0.03 -0.56 -0.01 0.00 0.10 0.00 0.00 34.13 33.63 1x44 s GLU 30 CO -0.03 0.09 0.09 1.33 0.02 0.00 0.00 175.26 176.75 1x44 n VAL 31 N 0.47 0.00 0.10 2.63 0.24 -1.02 -1.92 118.33 118.83 1x44 n VAL 31 Ca -0.15 -1.84 -0.22 0.00 -2.04 0.00 0.00 64.34 60.08 1x44 n VAL 31 Cb 0.58 0.59 -0.15 0.00 -1.47 0.00 0.00 33.84 33.40 1x44 n VAL 31 CO 0.00 0.00 0.00 0.77 -2.14 0.00 0.00 176.83 175.46 1x44 h SER 32 N 1.18 0.69 -3.95 -1.34 4.64 0.75 -3.39 113.55 112.13 1x44 h SER 32 Ca -0.26 -0.91 -0.28 0.00 -0.47 0.00 0.00 61.79 59.86 1x44 h SER 32 Cb 0.95 -0.22 0.08 0.00 -0.31 0.00 0.00 62.40 62.90 1x44 h SER 32 CO 0.42 1.55 0.17 -0.62 -0.87 0.00 0.00 176.83 177.48 1x44 n GLU 33 N -3.92 -0.32 -4.31 4.77 -0.58 -1.26 -4.98 120.64 110.05 1x44 n GLU 33 Ca -0.15 -1.52 -0.27 0.00 -0.42 0.00 0.00 57.16 54.80 1x44 n GLU 33 Cb 0.96 -0.64 -0.10 0.00 -0.57 0.00 0.00 31.44 31.09 1x44 n GLU 33 CO 0.00 0.00 0.00 0.16 -0.48 0.00 0.00 177.13 176.81 1x44 s ASP 34 N -3.82 4.07 -1.36 1.62 1.47 -1.26 -4.67 116.67 112.72 1x44 s ASP 34 Ca 0.45 -0.60 -0.15 0.00 1.18 0.00 0.00 52.55 53.42 1x44 s ASP 34 Cb -0.02 -0.63 0.15 0.00 -0.34 0.00 0.00 42.92 42.09 1x44 s ASP 34 CO 0.31 0.13 0.38 0.47 0.68 0.00 0.00 175.17 177.13 1x44 n ASP 35 N 0.27 -1.06 -4.37 2.11 9.92 -0.22 -4.86 116.55 118.34 1x44 n ASP 35 Ca -0.12 -0.93 -0.29 0.00 -0.53 0.00 0.00 54.79 52.92 1x44 n ASP 35 Cb 0.55 -1.18 0.17 0.00 -0.64 0.00 0.00 41.12 40.02 1x44 n ASP 35 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1x44 s ALA 36 N -2.86 1.74 -0.54 2.24 0.00 -1.26 -5.03 121.76 116.05 1x44 s ALA 36 Ca 0.53 -0.85 -0.01 0.00 0.00 0.00 0.00 51.96 51.63 1x44 s ALA 36 Cb -0.31 -2.91 0.14 0.00 0.00 0.00 0.00 23.12 20.04 1x44 s ALA 36 CO 0.76 -2.57 0.33 1.21 0.00 0.00 0.00 175.76 175.49 1x44 s ASN 37 N -4.32 5.06 0.37 0.00 2.47 -1.26 -5.05 114.94 112.21 1x44 s ASN 37 Ca 0.69 -2.65 -0.10 0.00 0.42 0.00 0.00 52.86 51.22 1x44 s ASN 37 Cb -0.10 -1.80 -0.06 0.00 -1.45 0.00 0.00 41.25 37.84 1x44 s ASN 37 CO 0.53 -0.39 0.71 0.68 -3.72 0.00 0.00 177.10 174.92 1x44 s VAL 38 N 0.24 4.83 -0.28 -5.21 -7.23 -1.26 -4.79 120.40 106.70 1x44 s VAL 38 Ca 0.15 0.54 -0.04 0.00 -1.81 0.00 0.00 61.98 60.81 1x44 s VAL 38 Cb -0.22 -3.71 0.02 0.00 0.56 0.00 0.00 36.38 33.03 1x44 s VAL 38 CO -0.03 -0.43 0.01 -0.54 -0.31 0.00 0.00 175.10 173.80 1x44 s LYS 39 N -3.66 2.91 0.07 4.82 -0.14 0.11 -4.93 119.74 118.93 1x44 s LYS 39 Ca 0.50 -0.95 -0.21 0.00 -1.36 0.00 0.00 55.97 53.95 1x44 s LYS 39 Cb -0.10 -3.18 -0.07 0.00 -1.68 0.00 0.00 37.83 32.80 1x44 s LYS 39 CO 0.29 -0.44 0.62 -1.58 -0.76 0.00 0.00 175.35 173.48 1x44 s TRP 40 N 1.40 3.80 -0.02 3.18 0.52 -1.26 0.95 118.94 127.50 1x44 s TRP 40 Ca 0.01 1.33 0.02 0.00 0.02 0.00 0.00 56.10 57.48 1x44 s TRP 40 Cb -0.17 -2.58 0.00 0.00 -1.15 0.00 0.00 33.47 29.57 1x44 s TRP 40 CO -0.01 0.52 -0.08 -0.06 0.02 0.00 0.00 176.95 177.34 1x44 s PHE 41 N -0.90 0.80 -0.56 -1.98 0.40 0.14 -2.12 117.98 113.76 1x44 s PHE 41 Ca 0.31 -0.18 -0.13 0.00 -0.60 0.00 0.00 56.93 56.33 1x44 s PHE 41 Cb -0.20 -0.57 0.14 0.00 0.51 0.00 0.00 43.02 42.91 1x44 s PHE 41 CO 0.20 -0.07 0.49 0.21 0.70 0.00 0.00 175.22 176.75 1x44 s LYS 42 N 0.09 2.91 -0.98 0.44 2.20 0.11 -0.49 119.74 124.02 1x44 s LYS 42 Ca -0.01 -1.87 -0.01 0.00 -0.36 0.00 0.00 55.97 53.72 1x44 s LYS 42 Cb -0.07 -4.18 0.00 0.00 -1.51 0.00 0.00 37.83 32.07 1x44 s LYS 42 CO 0.00 -1.28 0.09 -1.71 -0.36 0.00 0.00 175.35 172.09 1x44 n ASN 43 N 4.89 -3.87 0.00 1.43 2.85 0.15 -2.64 115.26 118.07 1x44 n ASN 43 Ca -0.07 -0.05 0.00 0.00 -0.11 0.00 0.00 54.58 54.35 1x44 n ASN 43 Cb 0.41 -3.00 0.00 0.00 1.24 0.00 0.00 39.78 38.43 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 -1.06 3.05 3.80 8.20 0.00 -1.26 -5.00 105.19 112.92 1x44 n GLY 44 Ca -0.12 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.55 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 -0.28 4.05 0.07 1.61 -1.05 -1.08 -4.97 118.70 117.05 1x44 s GLU 45 Ca 0.00 1.34 -0.25 0.00 -0.15 0.00 0.00 54.97 55.92 1x44 s GLU 45 Cb 0.00 -2.28 -0.06 0.00 -0.44 0.00 0.00 34.13 31.35 1x44 s GLU 45 CO 0.00 -0.21 0.76 -2.00 0.95 0.00 0.00 175.26 174.75 1x44 s GLU 46 N -2.94 4.50 0.07 -4.83 2.12 -1.26 0.06 118.70 116.41 1x44 s GLU 46 Ca 0.62 1.07 -0.08 0.00 0.36 0.00 0.00 54.97 56.95 1x44 s GLU 46 Cb -0.16 -3.33 -0.05 0.00 0.26 0.00 0.00 34.13 30.84 1x44 s GLU 46 CO 0.21 0.37 0.35 0.42 -0.54 0.00 0.00 175.26 176.07 1x44 s ILE 47 N -0.36 5.17 -0.37 -3.70 1.01 -0.90 -4.86 121.20 117.18 1x44 s ILE 47 Ca 0.37 0.30 0.00 0.00 0.00 0.00 0.00 60.65 61.32 1x44 s ILE 47 Cb -0.21 -3.62 0.12 0.00 0.01 0.00 0.00 42.46 38.76 1x44 s ILE 47 CO 0.24 0.27 0.18 -0.63 0.00 0.00 0.00 174.94 175.00 1x44 s ILE 48 N -1.41 0.84 0.89 2.92 1.09 -1.26 -4.86 121.20 119.42 1x44 s ILE 48 Ca 0.32 -1.89 -0.15 0.00 -1.10 0.00 0.00 60.65 57.83 1x44 s ILE 48 Cb -0.13 -1.61 0.22 0.00 -1.06 0.00 0.00 42.46 39.87 1x44 s ILE 48 CO 0.19 -0.84 0.79 -0.81 -0.10 0.00 0.00 174.94 174.16 1x44 n PRO 49 N 4.16 -2.57 -1.66 2.79 -0.04 -1.26 -4.84 135.00 131.59 1x44 n PRO 49 Ca 0.05 -1.27 0.00 0.00 -0.04 0.00 0.00 63.50 62.25 1x44 n PRO 49 Cb 0.38 -1.19 0.00 0.00 -0.04 0.00 0.00 33.50 32.65 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 -2.79 0.02 0.20 0.55 0.00 -1.25 -4.84 105.19 97.08 1x44 n GLY 50 Ca 0.11 -1.63 -0.04 0.00 0.00 0.00 0.00 46.02 44.46 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 4.53 0.34 -1.19 1.61 0.13 -1.96 -3.20 132.00 132.26 1x44 h PRO 51 Ca 0.00 -0.18 -0.62 0.00 -0.87 0.00 0.00 66.00 64.33 1x44 h PRO 51 Cb 0.00 0.01 -0.37 0.00 0.13 0.00 0.00 31.00 30.77 1x44 h PRO 51 CO 0.00 0.73 -0.12 1.63 -0.23 0.00 0.00 178.00 180.02 1x44 n LYS 52 N -3.99 3.23 -4.37 0.86 5.02 -1.26 -5.01 118.16 112.63 1x44 n LYS 52 Ca -0.02 -3.95 -0.19 0.00 -2.02 0.00 0.00 58.31 52.13 1x44 n LYS 52 Cb 0.52 -2.27 -0.10 0.00 -0.02 0.00 0.00 35.03 33.15 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 -2.79 1.92 -0.13 4.39 0.01 -1.21 -5.07 113.70 110.82 1x44 s SER 53 Ca 0.54 -1.30 0.06 0.00 1.31 0.00 0.00 55.95 56.56 1x44 s SER 53 Cb 0.44 0.00 -0.23 0.00 0.21 0.00 0.00 66.02 66.43 1x44 s SER 53 CO -0.10 -0.58 0.31 0.54 0.41 0.00 0.00 173.24 173.82 1x44 n ARG 54 N -0.52 0.69 -3.07 12.44 3.00 -1.26 -4.80 116.66 123.13 1x44 n ARG 54 Ca -0.03 0.20 -0.39 0.00 -0.01 0.00 0.00 57.85 57.62 1x44 n ARG 54 Cb 0.65 -1.67 -0.05 0.00 0.00 0.00 0.00 32.46 31.39 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 -2.55 3.76 -0.22 -1.55 2.02 -1.26 -3.08 117.35 114.46 1x44 s TYR 55 Ca -0.16 1.40 -0.01 0.00 -0.37 0.00 0.00 57.07 57.93 1x44 s TYR 55 Cb 0.07 -2.72 0.06 0.00 -0.40 0.00 0.00 41.96 38.97 1x44 s TYR 55 CO 0.77 0.36 -0.00 1.03 -1.57 0.00 0.00 175.55 176.14 1x44 s ARG 56 N -0.37 1.10 0.10 -0.62 0.52 -0.90 -3.83 118.95 114.94 1x44 s ARG 56 Ca 0.35 -0.71 -0.21 0.00 -0.52 0.00 0.00 55.73 54.64 1x44 s ARG 56 Cb -0.20 -2.33 -0.07 0.00 0.52 0.00 0.00 34.95 32.87 1x44 s ARG 56 CO 0.21 -0.64 0.62 0.42 0.02 0.00 0.00 175.30 175.94 1x44 s ILE 57 N 1.64 4.65 -0.01 1.52 1.01 -1.26 -2.46 121.20 126.28 1x44 s ILE 57 Ca -0.03 1.34 0.02 0.00 0.00 0.00 0.00 60.65 61.99 1x44 s ILE 57 Cb -0.18 -3.96 -0.00 0.00 0.01 0.00 0.00 42.46 38.33 1x44 s ILE 57 CO -0.08 0.55 -0.08 -0.60 0.00 0.00 0.00 174.94 174.73 1x44 s ARG 58 N -1.11 0.70 -0.22 2.79 3.52 -1.07 -5.03 118.95 118.54 1x44 s ARG 58 Ca 0.31 -0.27 -0.05 0.00 -0.13 0.00 0.00 55.73 55.58 1x44 s ARG 58 Cb -0.20 -0.68 -0.02 0.00 -1.56 0.00 0.00 34.95 32.49 1x44 s ARG 58 CO 0.21 0.14 0.00 0.08 -0.81 0.00 0.00 175.30 174.92 1x44 s VAL 59 N -0.04 3.86 -0.27 7.11 1.01 -1.26 -2.11 120.40 128.70 1x44 s VAL 59 Ca 0.01 -0.34 -0.01 0.00 0.00 0.00 0.00 61.98 61.64 1x44 s VAL 59 Cb -0.05 -2.76 0.09 0.00 0.00 0.00 0.00 36.38 33.65 1x44 s VAL 59 CO -0.00 0.40 0.07 -1.61 0.00 0.00 0.00 175.10 173.96 1x44 s GLU 60 N 1.31 0.73 6.73 2.72 0.41 -0.82 -5.05 118.70 124.73 1x44 s GLU 60 Ca 0.04 -0.85 0.00 0.00 -0.41 0.00 0.00 54.97 53.75 1x44 s GLU 60 Cb -0.15 -2.02 0.00 0.00 -1.78 0.00 0.00 34.13 30.19 1x44 s GLU 60 CO 0.01 -0.87 0.00 0.41 -0.49 0.00 0.00 175.26 174.32 1x44 n GLY 61 N 4.92 2.39 0.68 -1.39 0.00 -1.26 -1.40 105.19 109.13 1x44 n GLY 61 Ca -0.05 0.26 0.06 0.00 0.00 0.00 0.00 46.02 46.29 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 5.07 2.02 -3.95 1.61 5.02 -1.26 -1.05 118.16 125.61 1x44 n LYS 62 Ca 0.00 -2.91 -0.14 0.00 -2.02 0.00 0.00 58.31 53.24 1x44 n LYS 62 Cb 0.00 -1.71 -0.15 0.00 -0.02 0.00 0.00 35.03 33.15 1x44 n LYS 62 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 1x44 s LYS 63 N -3.00 0.17 0.24 1.97 -2.85 -0.49 -2.43 119.74 113.34 1x44 s LYS 63 Ca 0.39 -0.02 0.05 0.00 -1.00 0.00 0.00 55.97 55.40 1x44 s LYS 63 Cb 0.34 -0.23 -0.03 0.00 -2.06 0.00 0.00 37.83 35.85 1x44 s LYS 63 CO 0.03 -0.01 0.32 -1.01 0.10 0.00 0.00 175.35 174.78 1x44 s HIS 64 N 0.28 3.38 -0.21 1.78 3.76 0.76 -1.94 115.29 123.09 1x44 s HIS 64 Ca -0.02 -0.03 -0.04 0.00 -0.15 0.00 0.00 55.06 54.82 1x44 s HIS 64 Cb -0.05 -1.54 0.09 0.00 1.11 0.00 0.00 32.58 32.19 1x44 s HIS 64 CO -0.01 0.46 0.19 0.42 -0.85 0.00 0.00 174.74 174.95 1x44 s ILE 65 N -2.00 -0.24 -0.49 0.60 1.09 -0.90 -1.31 121.20 117.95 1x44 s ILE 65 Ca 0.34 -0.24 -0.19 0.00 -1.10 0.00 0.00 60.65 59.46 1x44 s ILE 65 Cb -0.09 -0.72 0.05 0.00 -1.06 0.00 0.00 42.46 40.64 1x44 s ILE 65 CO 0.28 -0.31 0.61 -0.22 -0.10 0.00 0.00 174.94 175.20 1x44 s LEU 66 N 2.26 4.92 -0.15 2.97 2.96 -0.04 -2.58 118.68 129.02 1x44 s LEU 66 Ca 0.06 -0.85 -0.11 0.00 -0.22 0.00 0.00 54.13 53.01 1x44 s LEU 66 Cb -0.16 -2.47 -0.05 0.00 0.50 0.00 0.00 46.19 44.02 1x44 s LEU 66 CO -0.16 -0.85 0.22 -0.51 -1.32 0.00 0.00 176.35 173.72 1x44 s ILE 67 N 2.59 5.35 -0.30 6.68 -1.16 -1.03 -1.38 121.20 131.95 1x44 s ILE 67 Ca 0.15 0.39 -0.03 0.00 -0.51 0.00 0.00 60.65 60.65 1x44 s ILE 67 Cb -0.19 -3.54 0.04 0.00 0.61 0.00 0.00 42.46 39.39 1x44 s ILE 67 CO 0.13 0.47 0.02 -0.63 -2.81 0.00 0.00 174.94 172.12 1x44 s ILE 68 N -0.03 3.24 -0.29 2.00 1.01 0.41 -2.11 121.20 125.44 1x44 s ILE 68 Ca 0.14 -1.24 -0.29 0.00 0.00 0.00 0.00 60.65 59.26 1x44 s ILE 68 Cb -0.12 -2.82 -0.01 0.00 0.01 0.00 0.00 42.46 39.51 1x44 s ILE 68 CO 0.03 -0.08 1.53 -1.61 0.00 0.00 0.00 174.94 174.81 1x44 s GLU 69 N 1.31 3.72 -0.18 2.79 2.02 -1.18 -2.68 118.70 124.51 1x44 s GLU 69 Ca -0.03 1.41 -0.06 0.00 0.02 0.00 0.00 54.97 56.31 1x44 s GLU 69 Cb -0.19 -4.02 0.01 0.00 0.10 0.00 0.00 34.13 30.03 1x44 s GLU 69 CO -0.00 -1.38 0.22 0.41 0.02 0.00 0.00 175.26 174.53 1x44 n GLY 70 N 4.76 -1.35 3.52 -1.39 0.00 -1.22 -4.92 105.19 104.59 1x44 n GLY 70 Ca 0.18 0.43 -0.42 0.00 0.00 0.00 0.00 46.02 46.21 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 -1.56 2.90 0.96 4.61 0.00 0.68 -4.70 121.76 124.65 1x44 s ALA 71 Ca 0.09 -2.21 -0.14 0.00 0.00 0.00 0.00 51.96 49.71 1x44 s ALA 71 Cb -0.03 -4.32 0.17 0.00 0.00 0.00 0.00 23.12 18.94 1x44 s ALA 71 CO 0.34 -3.35 1.16 0.95 0.00 0.00 0.00 175.76 174.85 1x44 s THR 72 N 4.49 1.94 0.33 0.00 -4.23 -1.26 -1.91 115.64 115.00 1x44 s THR 72 Ca 0.39 0.00 0.03 0.00 -1.18 0.00 0.00 61.69 60.93 1x44 s THR 72 Cb -0.04 -2.74 0.28 0.00 1.34 0.00 0.00 72.50 71.35 1x44 s THR 72 CO -0.04 0.00 1.94 0.11 -0.54 0.00 0.00 174.62 176.09 1x44 h LYS 73 N -1.68 0.87 -0.67 3.99 1.79 -1.91 -1.79 116.57 117.15 1x44 h LYS 73 Ca -0.49 -0.05 -0.08 0.00 -2.18 0.00 0.00 60.65 57.85 1x44 h LYS 73 Cb 1.31 -0.20 -0.03 0.00 -1.58 0.00 0.00 32.23 31.74 1x44 h LYS 73 CO 0.55 0.57 0.12 0.00 -1.08 0.00 0.00 179.45 179.61 1x44 h ALA 74 N 1.56 0.89 -0.99 3.86 0.00 -1.94 -2.80 119.26 119.83 1x44 h ALA 74 Ca 0.34 -0.27 0.20 0.00 0.00 0.00 0.00 54.91 55.18 1x44 h ALA 74 Cb 0.19 -0.25 -0.10 0.00 0.00 0.00 0.00 17.79 17.62 1x44 h ALA 74 CO -0.11 0.65 0.62 -0.44 0.00 0.00 0.00 179.25 179.96 1x44 h ASP 75 N 1.03 0.70 -0.16 0.00 5.19 -1.67 -3.39 116.42 118.13 1x44 h ASP 75 Ca 0.21 0.09 -0.31 0.00 -0.62 0.00 0.00 57.03 56.39 1x44 h ASP 75 Cb 0.43 -0.04 -0.08 0.00 0.18 0.00 0.00 39.33 39.82 1x44 h ASP 75 CO 0.01 0.24 1.55 0.00 -3.12 0.00 0.00 179.24 177.92 1x44 n ALA 76 N -2.37 0.82 -2.83 3.45 0.00 -1.06 -4.80 120.51 113.73 1x44 n ALA 76 Ca 0.23 -0.87 -0.11 0.00 0.00 0.00 0.00 53.44 52.69 1x44 n ALA 76 Cb 0.62 -2.61 -0.06 0.00 0.00 0.00 0.00 19.45 17.39 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 5.16 0.39 -0.71 0.00 0.00 -1.22 -4.91 121.76 120.47 1x44 s ALA 77 Ca 1.23 -1.25 -0.27 0.00 0.00 0.00 0.00 51.96 51.66 1x44 s ALA 77 Cb -0.73 1.18 0.02 0.00 0.00 0.00 0.00 23.12 23.60 1x44 s ALA 77 CO 0.44 -0.76 1.34 -2.00 0.00 0.00 0.00 175.76 174.78 1x44 s GLU 78 N -3.87 3.16 -0.40 0.00 2.12 -1.26 -3.29 118.70 115.15 1x44 s GLU 78 Ca 0.29 -0.08 -0.24 0.00 0.36 0.00 0.00 54.97 55.30 1x44 s GLU 78 Cb 0.02 -4.19 0.02 0.00 0.26 0.00 0.00 34.13 30.23 1x44 s GLU 78 CO 0.12 -2.17 0.83 0.71 -0.54 0.00 0.00 175.26 174.21 1x44 s TYR 79 N 6.06 3.05 -0.00 5.30 1.51 -1.10 0.32 117.35 132.49 1x44 s TYR 79 Ca 0.40 0.48 0.08 0.00 -1.01 0.00 0.00 57.07 57.02 1x44 s TYR 79 Cb -0.09 -3.59 -0.02 0.00 -0.11 0.00 0.00 41.96 38.15 1x44 s TYR 79 CO 0.17 -0.86 -0.25 -1.12 -1.11 0.00 0.00 175.55 172.38 1x44 s SER 80 N 1.98 2.92 0.28 2.29 0.01 0.35 -1.59 113.70 119.94 1x44 s SER 80 Ca 0.33 -0.48 0.06 0.00 1.31 0.00 0.00 55.95 57.17 1x44 s SER 80 Cb -0.12 -0.31 -0.03 0.00 0.21 0.00 0.00 66.02 65.78 1x44 s SER 80 CO 0.20 0.28 0.32 0.68 0.41 0.00 0.00 173.24 175.14 1x44 s VAL 81 N -0.64 4.46 -0.05 3.43 -7.23 0.15 0.27 120.40 120.78 1x44 s VAL 81 Ca 0.10 -1.18 -0.02 0.00 -1.81 0.00 0.00 61.98 59.07 1x44 s VAL 81 Cb -0.10 -3.51 0.04 0.00 0.56 0.00 0.00 36.38 33.37 1x44 s VAL 81 CO -0.00 -0.27 0.10 -0.32 -0.31 0.00 0.00 175.10 174.30 1x44 s MET 82 N -3.98 0.02 0.30 4.82 1.75 0.27 -2.28 119.30 120.19 1x44 s MET 82 Ca 0.37 0.35 0.00 0.00 -1.25 0.00 0.00 55.69 55.16 1x44 s MET 82 Cb -0.08 -0.26 0.00 0.00 2.84 0.00 0.00 34.83 37.33 1x44 s MET 82 CO 0.28 -0.21 0.03 0.25 -0.65 0.00 0.00 175.02 174.72 1x44 n THR 83 N 4.52 0.00 0.25 10.11 -2.24 0.74 0.08 114.28 127.75 1x44 n THR 83 Ca -0.21 -1.38 0.07 0.00 -2.27 0.00 0.00 64.05 60.27 1x44 n THR 83 Cb 0.51 0.22 0.60 0.00 -2.10 0.00 0.00 70.33 69.55 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 1.08 1.03 -0.14 4.28 1.35 -1.87 -3.30 112.91 115.35 1x44 h THR 84 Ca -0.24 -0.22 -0.19 0.00 -0.55 0.00 0.00 66.41 65.21 1x44 h THR 84 Cb 0.74 1.12 -0.25 0.00 -1.73 0.00 0.00 68.15 68.03 1x44 h THR 84 CO 0.40 0.06 -0.61 0.61 -0.25 0.00 0.00 175.52 175.73 1x44 n GLY 85 N -1.34 1.70 3.44 5.82 0.00 -1.12 -4.49 105.19 109.19 1x44 n GLY 85 Ca -0.03 -0.49 -0.12 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 -2.04 -0.60 -0.11 -0.02 0.00 0.89 -3.99 107.32 101.44 1x44 s GLY 86 Ca 0.16 0.59 -0.21 0.00 0.00 0.00 0.00 44.72 45.26 1x44 s GLY 86 CO -0.09 0.22 0.52 -0.86 0.00 0.00 0.00 173.10 172.88 1x44 s GLN 87 N -3.57 0.76 0.01 2.90 0.00 -1.26 -0.18 119.66 118.32 1x44 s GLN 87 Ca 0.01 0.36 -0.07 0.00 -0.00 0.00 0.00 55.36 55.66 1x44 s GLN 87 Cb -0.01 0.36 -0.00 0.00 0.00 0.00 0.00 33.01 33.36 1x44 s GLN 87 CO -0.12 -0.17 0.14 0.45 0.00 0.00 0.00 175.29 175.59 1x44 s SER 88 N -0.55 0.05 0.01 12.60 0.15 -0.97 -4.91 113.70 120.08 1x44 s SER 88 Ca -0.07 -0.27 0.01 0.00 0.70 0.00 0.00 55.95 56.32 1x44 s SER 88 Cb -0.03 0.21 -0.01 0.00 -1.71 0.00 0.00 66.02 64.48 1x44 s SER 88 CO 0.04 -0.41 -0.03 -0.44 1.20 0.00 0.00 173.24 173.61 1x44 s SER 89 N -1.55 0.31 0.23 5.45 0.01 -1.26 0.31 113.70 117.19 1x44 s SER 89 Ca -0.13 -0.28 0.01 0.00 1.31 0.00 0.00 55.95 56.86 1x44 s SER 89 Cb -0.06 0.03 -0.04 0.00 0.21 0.00 0.00 66.02 66.16 1x44 s SER 89 CO 0.00 -0.13 0.14 0.00 0.41 0.00 0.00 173.24 173.66 1x44 s ALA 90 N -0.77 1.43 -0.12 1.44 0.00 -0.62 -4.64 121.76 118.49 1x44 s ALA 90 Ca -0.07 -1.77 0.03 0.00 0.00 0.00 0.00 51.96 50.15 1x44 s ALA 90 Cb -0.06 1.30 0.00 0.00 0.00 0.00 0.00 23.12 24.37 1x44 s ALA 90 CO -0.00 -0.56 -0.23 0.15 0.00 0.00 0.00 175.76 175.12 1x44 s LYS 91 N -4.04 3.02 -0.16 0.00 1.02 -1.26 -2.71 119.74 115.62 1x44 s LYS 91 Ca 0.39 -0.86 0.01 0.00 0.02 0.00 0.00 55.97 55.52 1x44 s LYS 91 Cb 0.07 -2.35 0.01 0.00 -0.52 0.00 0.00 37.83 35.03 1x44 s LYS 91 CO 0.14 0.09 -0.18 -1.17 -0.92 0.00 0.00 175.35 173.31 1x44 s LEU 92 N 0.55 2.27 -0.28 3.17 2.96 -1.21 -1.53 118.68 124.61 1x44 s LEU 92 Ca -0.14 -0.56 -0.01 0.00 -0.22 0.00 0.00 54.13 53.20 1x44 s LEU 92 Cb -0.17 -1.51 0.04 0.00 0.50 0.00 0.00 46.19 45.06 1x44 s LEU 92 CO 0.04 0.06 -0.04 -0.44 -1.32 0.00 0.00 176.35 174.65 1x44 s SER 93 N 0.97 4.63 -0.30 3.68 0.01 -0.93 -3.39 113.70 118.38 1x44 s SER 93 Ca -0.03 -1.15 -0.17 0.00 1.31 0.00 0.00 55.95 55.91 1x44 s SER 93 Cb -0.15 -1.68 -0.02 0.00 0.21 0.00 0.00 66.02 64.39 1x44 s SER 93 CO -0.04 -0.21 0.48 -0.69 0.41 0.00 0.00 173.24 173.19 1x44 s VAL 94 N 1.26 5.07 0.32 3.43 1.01 -1.25 -2.15 120.40 128.09 1x44 s VAL 94 Ca -0.04 0.55 0.09 0.00 0.00 0.00 0.00 61.98 62.58 1x44 s VAL 94 Cb -0.19 -3.86 -0.04 0.00 0.00 0.00 0.00 36.38 32.29 1x44 s VAL 94 CO -0.03 -0.04 0.10 -1.81 0.00 0.00 0.00 175.10 173.33 1x44 s ASP 95 N 1.67 4.63 -0.47 3.32 1.11 -0.36 -4.77 116.67 121.79 1x44 s ASP 95 Ca 0.18 -0.76 -0.17 0.00 0.18 0.00 0.00 52.55 51.99 1x44 s ASP 95 Cb -0.16 -0.75 0.05 0.00 1.07 0.00 0.00 42.92 43.14 1x44 s ASP 95 CO 0.11 -0.23 0.47 -0.76 1.18 0.00 0.00 175.17 175.95 1x44 s LEU 96 N -3.80 5.18 1.17 1.23 1.43 -1.26 -0.93 118.68 121.70 1x44 s LEU 96 Ca 0.36 -0.99 -0.14 0.00 -1.03 0.00 0.00 54.13 52.33 1x44 s LEU 96 Cb -0.03 -2.32 0.28 0.00 0.03 0.00 0.00 46.19 44.15 1x44 s LEU 96 CO 0.22 -0.69 1.03 -0.75 0.23 0.00 0.00 176.35 176.39 1x44 s LYS 97 N 2.09 -0.95 0.50 1.70 2.20 -1.26 -4.82 119.74 119.20 1x44 s LYS 97 Ca 0.10 0.63 0.35 0.00 -0.36 0.00 0.00 55.97 56.68 1x44 s LYS 97 Cb -0.20 -1.57 1.49 0.00 -1.51 0.00 0.00 37.83 36.04 1x44 s LYS 97 CO 0.10 -3.69 1.72 0.66 -0.36 0.00 0.00 175.35 173.79 1x44 h SER 98 N -2.59 0.12 -3.25 1.43 4.64 -2.03 -3.41 113.55 108.46 1x44 h SER 98 Ca -0.59 0.04 0.10 0.00 -0.47 0.00 0.00 61.79 60.87 1x44 h SER 98 Cb 1.34 0.02 -0.27 0.00 -0.31 0.00 0.00 62.40 63.18 1x44 h SER 98 CO 0.50 -0.02 0.58 -0.83 -0.87 0.00 0.00 176.83 176.19 1x44 s GLY 99 N -3.96 -0.08 0.23 -0.77 0.00 -1.26 -5.15 107.32 96.32 1x44 s GLY 99 Ca -0.06 2.67 -0.30 0.00 0.00 0.00 0.00 44.72 47.03 1x44 s GLY 99 CO 0.82 1.61 1.28 2.56 0.00 0.00 0.00 173.10 179.37 1x44 s PRO 100 N -0.21 4.42 0.38 2.90 0.04 -1.26 -5.02 135.00 136.24 1x44 s PRO 100 Ca 0.03 2.05 -0.14 0.00 0.04 0.00 0.00 61.00 62.97 1x44 s PRO 100 Cb -0.04 -3.17 -0.08 0.00 0.04 0.00 0.00 34.50 31.25 1x44 s PRO 100 CO -0.06 -0.18 0.80 0.45 0.04 0.00 0.00 177.00 178.05 1x44 s SER 101 N 0.04 6.69 0.28 6.66 0.15 -1.26 -5.01 113.70 121.24 1x44 s SER 101 Ca 0.54 1.31 -0.30 0.00 0.70 0.00 0.00 55.95 58.19 1x44 s SER 101 Cb -0.36 -2.39 -0.12 0.00 -1.71 0.00 0.00 66.02 61.44 1x44 s SER 101 CO 0.41 -0.33 1.64 -0.94 1.20 0.00 0.00 173.24 175.22 1x44 s SER 102 N -2.65 6.35 0.00 5.45 1.04 -1.26 -5.10 113.70 117.52 1x44 s SER 102 Ca 0.55 2.96 0.23 0.00 0.48 0.00 0.00 55.95 60.16 1x44 s SER 102 Cb -0.10 -2.63 1.37 0.00 0.10 0.00 0.00 66.02 64.76 1x44 s SER 102 CO 0.23 -0.95 1.74 0.61 0.98 0.00 0.00 173.24 175.85