#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 3.73 -0.26 1.61 0.15 -1.26 -5.10 113.70 112.57 1x44 s SER 2 Ca 0.00 -1.84 -0.27 0.00 0.70 0.00 0.00 55.95 54.54 1x44 s SER 2 Cb 0.00 -0.74 0.15 0.00 -1.71 0.00 0.00 66.02 63.72 1x44 s SER 2 CO 0.00 -0.38 1.16 -0.94 1.20 0.00 0.00 173.24 174.29 1x44 s SER 3 N 1.38 -0.28 0.00 5.45 1.04 -1.26 -5.18 113.70 114.85 1x44 s SER 3 Ca 0.12 0.47 0.00 0.00 0.48 0.00 0.00 55.95 57.03 1x44 s SER 3 Cb -0.19 0.45 0.00 0.00 0.10 0.00 0.00 66.02 66.38 1x44 s SER 3 CO -0.19 -0.15 0.00 0.61 0.98 0.00 0.00 173.24 174.49 1x44 n GLY 4 N 1.51 -1.19 3.40 7.32 0.00 -1.26 -5.04 105.19 109.94 1x44 n GLY 4 Ca -0.10 -1.11 -0.44 0.00 0.00 0.00 0.00 46.02 44.36 1x44 n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1x44 n SER 5 N 1.90 5.34 -4.39 1.61 7.64 -1.26 -4.98 113.62 119.47 1x44 n SER 5 Ca 0.00 -3.01 -0.50 0.00 1.01 0.00 0.00 58.87 56.37 1x44 n SER 5 Cb 0.00 -1.50 -0.12 0.00 -1.01 0.00 0.00 64.21 61.58 1x44 n SER 5 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1x44 n SER 6 N 4.58 0.83 -3.58 6.43 2.88 -1.26 -4.79 113.62 118.72 1x44 n SER 6 Ca 0.33 0.38 0.04 0.00 -1.33 0.00 0.00 58.87 58.28 1x44 n SER 6 Cb 0.41 -0.99 -0.00 0.00 -0.75 0.00 0.00 64.21 62.88 1x44 n SER 6 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1x44 s GLY 7 N 7.73 -0.48 -0.11 0.46 0.00 -1.26 -4.84 107.32 108.81 1x44 s GLY 7 Ca 1.24 0.90 0.00 0.00 0.00 0.00 0.00 44.72 46.86 1x44 s GLY 7 CO 0.55 0.47 -0.11 -0.42 0.00 0.00 0.00 173.10 173.58 1x44 s ILE 8 N -2.06 3.24 -0.12 0.90 1.01 -1.26 -4.76 121.20 118.15 1x44 s ILE 8 Ca 0.16 -0.61 -0.01 0.00 0.00 0.00 0.00 60.65 60.18 1x44 s ILE 8 Cb 0.07 -2.35 -0.03 0.00 0.01 0.00 0.00 42.46 40.17 1x44 s ILE 8 CO -0.06 0.54 -0.07 -0.04 0.00 0.00 0.00 174.94 175.31 1x44 s MET 9 N 0.01 3.27 -0.73 2.79 -1.94 -1.25 -1.41 119.30 120.04 1x44 s MET 9 Ca -0.03 -0.56 -0.26 0.00 -1.71 0.00 0.00 55.69 53.12 1x44 s MET 9 Cb -0.14 -2.74 0.01 0.00 2.01 0.00 0.00 34.83 33.97 1x44 s MET 9 CO 0.04 0.40 1.48 0.08 -0.01 0.00 0.00 175.02 177.01 1x44 s VAL 10 N -0.09 3.62 0.26 -6.03 1.01 -1.26 -0.53 120.40 117.37 1x44 s VAL 10 Ca 0.01 0.24 -0.04 0.00 0.00 0.00 0.00 61.98 62.18 1x44 s VAL 10 Cb -0.13 -4.61 0.21 0.00 0.00 0.00 0.00 36.38 31.85 1x44 s VAL 10 CO 0.03 -1.56 1.88 0.71 0.00 0.00 0.00 175.10 176.16 1x44 h THR 11 N 6.38 1.24 -3.79 3.92 1.35 -1.64 -3.39 112.91 116.98 1x44 h THR 11 Ca -0.23 -0.62 -0.67 0.00 -0.55 0.00 0.00 66.41 64.34 1x44 h THR 11 Cb 1.08 0.16 -0.35 0.00 -1.73 0.00 0.00 68.15 67.31 1x44 h THR 11 CO 1.27 0.27 -0.77 -0.75 -0.25 0.00 0.00 175.52 175.29 1x44 s LYS 12 N -5.73 2.36 0.50 4.72 2.20 -1.13 -4.96 119.74 117.71 1x44 s LYS 12 Ca -0.12 -1.28 -0.18 0.00 -0.36 0.00 0.00 55.97 54.03 1x44 s LYS 12 Cb 0.17 -2.97 -0.08 0.00 -1.51 0.00 0.00 37.83 33.44 1x44 s LYS 12 CO 0.81 -0.56 0.99 -0.65 -0.36 0.00 0.00 175.35 175.59 1x44 s GLN 13 N 1.17 3.91 0.78 4.03 -1.52 -1.26 -2.84 119.66 123.92 1x44 s GLN 13 Ca -0.07 1.08 -0.15 0.00 -1.95 0.00 0.00 55.36 54.28 1x44 s GLN 13 Cb -0.19 -2.13 0.04 0.00 -0.22 0.00 0.00 33.01 30.50 1x44 s GLN 13 CO -0.04 -0.31 0.98 1.28 -0.25 0.00 0.00 175.29 176.95 1x44 n LEU 14 N -1.33 3.33 -4.08 2.90 4.77 -1.26 -4.95 117.00 116.38 1x44 n LEU 14 Ca 0.07 0.60 -0.30 0.00 -0.03 0.00 0.00 56.01 56.36 1x44 n LEU 14 Cb 0.54 -1.41 -0.17 0.00 -2.33 0.00 0.00 43.42 40.05 1x44 n LEU 14 CO 0.43 -2.13 -0.51 -1.61 -1.33 0.00 0.00 177.39 172.25 1x44 s GLU 15 N -3.62 2.42 0.10 3.23 2.02 -1.26 -4.79 118.70 116.80 1x44 s GLU 15 Ca 0.71 -0.63 -0.23 0.00 0.02 0.00 0.00 54.97 54.84 1x44 s GLU 15 Cb -0.31 -2.04 -0.13 0.00 0.10 0.00 0.00 34.13 31.75 1x44 s GLU 15 CO 0.53 -0.07 0.49 -3.47 0.02 0.00 0.00 175.26 172.76 1x44 n ASP 16 N 4.22 -0.64 -4.14 -0.19 2.03 -1.26 -4.82 116.55 111.75 1x44 n ASP 16 Ca -0.19 0.82 -0.18 0.00 0.52 0.00 0.00 54.79 55.76 1x44 n ASP 16 Cb 0.51 -0.68 -0.12 0.00 -0.72 0.00 0.00 41.12 40.11 1x44 n ASP 16 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 1x44 s THR 17 N -0.51 1.03 -0.27 5.18 2.01 -0.00 -4.95 115.64 118.13 1x44 s THR 17 Ca 0.52 -1.12 -0.00 0.00 0.31 0.00 0.00 61.69 61.39 1x44 s THR 17 Cb -0.74 -0.98 0.08 0.00 0.01 0.00 0.00 72.50 70.87 1x44 s THR 17 CO 0.41 -0.14 0.03 -0.89 -0.69 0.00 0.00 174.62 173.34 1x44 s THR 18 N -1.08 1.20 0.46 -0.82 2.01 -1.26 -1.79 115.64 114.35 1x44 s THR 18 Ca -0.01 -1.32 0.06 0.00 0.31 0.00 0.00 61.69 60.73 1x44 s THR 18 Cb -0.09 -1.73 -0.02 0.00 0.01 0.00 0.00 72.50 70.68 1x44 s THR 18 CO 0.02 -0.41 0.27 0.00 -0.69 0.00 0.00 174.62 173.81 1x44 s ALA 19 N 1.50 3.95 0.25 7.40 0.00 -0.87 -4.98 121.76 129.01 1x44 s ALA 19 Ca 0.03 -1.70 0.08 0.00 0.00 0.00 0.00 51.96 50.37 1x44 s ALA 19 Cb -0.18 -0.56 -0.04 0.00 0.00 0.00 0.00 23.12 22.34 1x44 s ALA 19 CO -0.14 -0.25 0.11 0.71 0.00 0.00 0.00 175.76 176.20 1x44 s TYR 20 N -2.65 2.95 -0.35 0.00 2.02 -1.26 -1.45 117.35 116.62 1x44 s TYR 20 Ca 0.38 -0.15 -0.32 0.00 -0.37 0.00 0.00 57.07 56.61 1x44 s TYR 20 Cb 0.01 -1.33 -0.09 0.00 -0.40 0.00 0.00 41.96 40.14 1x44 s TYR 20 CO 0.22 0.56 2.25 0.00 -1.57 0.00 0.00 175.55 177.00 1x44 n GLY 22 N 6.25 2.22 3.33 0.00 0.00 0.09 -4.91 105.19 112.17 1x44 n GLY 22 Ca 0.38 -0.09 -0.31 0.00 0.00 0.00 0.00 46.02 46.00 1x44 n GLY 22 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1x44 n GLU 23 N 0.00 -1.82 -3.76 1.61 -0.58 0.54 -3.39 120.64 113.23 1x44 n GLU 23 Ca 0.00 -0.51 -0.36 0.00 -0.42 0.00 0.00 57.16 55.87 1x44 n GLU 23 Cb 0.00 -1.82 -0.11 0.00 -0.57 0.00 0.00 31.44 28.94 1x44 n GLU 23 CO 0.00 0.00 0.00 0.50 -0.48 0.00 0.00 177.13 177.15 1x44 s ARG 24 N -3.69 3.88 -0.05 3.49 3.52 -1.26 0.11 118.95 124.95 1x44 s ARG 24 Ca 0.59 -0.37 -0.14 0.00 -0.13 0.00 0.00 55.73 55.69 1x44 s ARG 24 Cb -0.16 -3.42 -0.05 0.00 -1.56 0.00 0.00 34.95 29.77 1x44 s ARG 24 CO 0.66 -0.03 0.35 0.08 -0.81 0.00 0.00 175.30 175.56 1x44 s VAL 25 N 1.24 5.16 -0.26 7.11 1.01 -1.12 -4.92 120.40 128.62 1x44 s VAL 25 Ca 0.06 0.71 -0.02 0.00 0.00 0.00 0.00 61.98 62.72 1x44 s VAL 25 Cb -0.14 -3.66 0.08 0.00 0.00 0.00 0.00 36.38 32.66 1x44 s VAL 25 CO 0.05 0.54 0.08 -1.61 0.00 0.00 0.00 175.10 174.15 1x44 s GLU 26 N -0.70 0.64 -0.42 2.72 2.02 -1.26 -0.72 118.70 120.99 1x44 s GLU 26 Ca 0.21 -0.76 -0.15 0.00 0.02 0.00 0.00 54.97 54.29 1x44 s GLU 26 Cb -0.15 -1.93 0.03 0.00 0.10 0.00 0.00 34.13 32.17 1x44 s GLU 26 CO 0.10 -0.86 0.34 -0.51 0.02 0.00 0.00 175.26 174.35 1x44 s LEU 27 N 1.77 5.15 0.30 1.80 1.43 -0.45 -4.90 118.68 123.78 1x44 s LEU 27 Ca 0.05 -0.94 0.01 0.00 -1.03 0.00 0.00 54.13 52.23 1x44 s LEU 27 Cb -0.17 -2.20 -0.03 0.00 0.03 0.00 0.00 46.19 43.82 1x44 s LEU 27 CO -0.20 -0.50 0.48 -0.70 0.23 0.00 0.00 176.35 175.66 1x44 s GLU 28 N 1.74 3.49 0.12 1.70 -6.30 -1.26 -0.71 118.70 117.48 1x44 s GLU 28 Ca 0.06 -0.42 -0.26 0.00 -2.50 0.00 0.00 54.97 51.85 1x44 s GLU 28 Cb -0.20 -2.74 0.07 0.00 0.00 0.00 0.00 34.13 31.27 1x44 s GLU 28 CO 0.10 0.25 0.96 0.00 0.02 0.00 0.00 175.26 176.59 1x44 s GLU 30 N -3.23 0.82 0.32 0.00 2.02 -1.13 0.28 118.70 117.78 1x44 s GLU 30 Ca 0.11 -1.11 0.02 0.00 0.02 0.00 0.00 54.97 54.01 1x44 s GLU 30 Cb -0.01 -0.53 -0.01 0.00 0.10 0.00 0.00 34.13 33.69 1x44 s GLU 30 CO 0.00 0.08 0.06 1.33 0.02 0.00 0.00 175.26 176.76 1x44 n VAL 31 N 0.67 0.00 0.07 2.63 0.24 -0.91 -2.18 118.33 118.85 1x44 n VAL 31 Ca -0.17 -1.73 -0.15 0.00 -2.04 0.00 0.00 64.34 60.26 1x44 n VAL 31 Cb 0.57 0.51 -0.06 0.00 -1.47 0.00 0.00 33.84 33.39 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 1.06 0.56 -0.60 -1.34 4.64 -1.14 -3.39 113.55 113.33 1x44 h SER 32 Ca -0.26 -0.47 -0.64 0.00 -0.47 0.00 0.00 61.79 59.96 1x44 h SER 32 Cb 0.90 -0.17 -0.10 0.00 -0.31 0.00 0.00 62.40 62.71 1x44 h SER 32 CO 0.42 1.28 -0.45 -1.83 -0.87 0.00 0.00 176.83 175.38 1x44 s GLU 33 N -3.18 2.20 0.47 4.77 -1.05 -1.26 -5.01 118.70 115.65 1x44 s GLU 33 Ca -0.06 -2.22 -0.02 0.00 -0.15 0.00 0.00 54.97 52.52 1x44 s GLU 33 Cb 0.08 -1.76 -0.01 0.00 -0.44 0.00 0.00 34.13 32.00 1x44 s GLU 33 CO 0.88 -0.40 0.73 -0.51 0.95 0.00 0.00 175.26 176.91 1x44 s ASP 34 N -4.00 5.96 -1.08 0.83 1.11 -1.26 -4.20 116.67 114.03 1x44 s ASP 34 Ca 0.19 0.57 -0.14 0.00 0.18 0.00 0.00 52.55 53.36 1x44 s ASP 34 Cb 0.01 -1.83 0.14 0.00 1.07 0.00 0.00 42.92 42.30 1x44 s ASP 34 CO 0.11 -0.69 0.34 0.47 1.18 0.00 0.00 175.17 176.59 1x44 n ASP 35 N -2.20 -1.25 -4.58 0.27 8.00 -0.48 -4.74 116.55 111.59 1x44 n ASP 35 Ca 0.01 -0.62 -0.41 0.00 0.71 0.00 0.00 54.79 54.49 1x44 n ASP 35 Cb 0.57 -1.12 -0.03 0.00 -0.02 0.00 0.00 41.12 40.52 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 -2.43 2.52 -0.83 2.24 0.00 -1.26 -4.86 121.76 117.14 1x44 s ALA 36 Ca 0.48 -0.12 -0.19 0.00 0.00 0.00 0.00 51.96 52.12 1x44 s ALA 36 Cb -0.28 -4.15 -0.20 0.00 0.00 0.00 0.00 23.12 18.49 1x44 s ALA 36 CO 0.59 -3.24 2.20 -1.71 0.00 0.00 0.00 175.76 173.60 1x44 n ASN 37 N 11.57 0.53 -4.92 0.00 5.15 -1.26 -4.88 115.26 121.45 1x44 n ASN 37 Ca 0.23 -1.35 -0.26 0.00 -0.60 0.00 0.00 54.58 52.59 1x44 n ASN 37 Cb 0.49 -1.28 0.02 0.00 -0.53 0.00 0.00 39.78 38.48 1x44 n ASN 37 CO 0.00 0.00 0.00 0.68 1.40 0.00 0.00 177.26 179.34 1x44 s VAL 38 N 9.93 4.18 -0.22 3.44 -7.23 -1.26 -4.75 120.40 124.49 1x44 s VAL 38 Ca 0.96 -0.04 0.02 0.00 -1.81 0.00 0.00 61.98 61.11 1x44 s VAL 38 Cb -0.31 -3.61 0.04 0.00 0.56 0.00 0.00 36.38 33.06 1x44 s VAL 38 CO 0.23 -0.57 -0.15 -0.54 -0.31 0.00 0.00 175.10 173.76 1x44 s LYS 39 N -4.81 2.55 -0.15 4.82 -0.14 0.13 -4.94 119.74 117.20 1x44 s LYS 39 Ca 0.50 -1.05 -0.18 0.00 -1.36 0.00 0.00 55.97 53.88 1x44 s LYS 39 Cb -0.10 -2.68 -0.04 0.00 -1.68 0.00 0.00 37.83 33.33 1x44 s LYS 39 CO 0.43 -0.39 0.48 -1.58 -0.76 0.00 0.00 175.35 173.54 1x44 s TRP 40 N 1.22 3.46 -0.00 3.18 0.52 -1.26 0.49 118.94 126.56 1x44 s TRP 40 Ca -0.02 0.84 0.08 0.00 0.02 0.00 0.00 56.10 57.02 1x44 s TRP 40 Cb -0.16 -2.58 -0.02 0.00 -1.15 0.00 0.00 33.47 29.55 1x44 s TRP 40 CO -0.09 0.08 -0.25 -0.06 0.02 0.00 0.00 176.95 176.65 1x44 s PHE 41 N 0.96 2.20 -0.66 -1.98 0.40 0.13 -1.85 117.98 117.18 1x44 s PHE 41 Ca 0.25 -0.41 -0.10 0.00 -0.60 0.00 0.00 56.93 56.07 1x44 s PHE 41 Cb -0.15 -1.39 0.17 0.00 0.51 0.00 0.00 43.02 42.16 1x44 s PHE 41 CO 0.10 0.00 0.55 0.21 0.70 0.00 0.00 175.22 176.78 1x44 s LYS 42 N -0.74 2.98 -0.94 0.44 2.20 0.21 -1.25 119.74 122.64 1x44 s LYS 42 Ca 0.10 -2.25 -0.00 0.00 -0.36 0.00 0.00 55.97 53.45 1x44 s LYS 42 Cb -0.10 -4.09 0.00 0.00 -1.51 0.00 0.00 37.83 32.13 1x44 s LYS 42 CO -0.00 -1.24 0.04 -1.71 -0.36 0.00 0.00 175.35 172.08 1x44 n ASN 43 N 4.16 -3.68 0.00 1.43 2.85 0.14 -2.81 115.26 117.36 1x44 n ASN 43 Ca 0.04 -0.03 0.00 0.00 -0.11 0.00 0.00 54.58 54.48 1x44 n ASN 43 Cb 0.42 -2.87 0.00 0.00 1.24 0.00 0.00 39.78 38.57 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 -1.03 2.33 3.82 8.20 0.00 -1.26 -4.98 105.19 112.27 1x44 n GLY 44 Ca -0.12 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.57 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 -0.03 4.03 0.02 1.61 -1.05 -1.12 -4.97 118.70 117.18 1x44 s GLU 45 Ca 0.00 1.17 -0.23 0.00 -0.15 0.00 0.00 54.97 55.76 1x44 s GLU 45 Cb 0.00 -2.14 -0.05 0.00 -0.44 0.00 0.00 34.13 31.49 1x44 s GLU 45 CO 0.00 -0.21 0.69 -2.00 0.95 0.00 0.00 175.26 174.69 1x44 s GLU 46 N -3.35 4.42 0.06 -4.83 2.12 -1.26 0.65 118.70 116.50 1x44 s GLU 46 Ca 0.63 0.92 -0.14 0.00 0.36 0.00 0.00 54.97 56.74 1x44 s GLU 46 Cb -0.12 -3.36 -0.06 0.00 0.26 0.00 0.00 34.13 30.85 1x44 s GLU 46 CO 0.18 0.31 0.46 0.42 -0.54 0.00 0.00 175.26 176.09 1x44 s ILE 47 N -0.07 4.96 -0.43 -3.70 1.01 -0.77 -4.86 121.20 117.34 1x44 s ILE 47 Ca 0.35 0.82 0.02 0.00 0.00 0.00 0.00 60.65 61.84 1x44 s ILE 47 Cb -0.19 -3.73 0.14 0.00 0.01 0.00 0.00 42.46 38.68 1x44 s ILE 47 CO 0.20 0.45 0.24 -0.63 0.00 0.00 0.00 174.94 175.20 1x44 s ILE 48 N -1.22 1.32 0.00 2.92 -1.09 -1.26 -4.85 121.20 117.02 1x44 s ILE 48 Ca 0.29 -2.50 0.00 0.00 -2.23 0.00 0.00 60.65 56.21 1x44 s ILE 48 Cb -0.16 -1.93 0.00 0.00 -1.58 0.00 0.00 42.46 38.79 1x44 s ILE 48 CO 0.16 -0.90 0.00 -0.81 -1.23 0.00 0.00 174.94 172.16 1x44 n PRO 49 N 3.57 -0.40 -0.28 2.79 -0.04 -1.26 -4.87 135.00 134.51 1x44 n PRO 49 Ca 0.09 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.55 1x44 n PRO 49 Cb 0.35 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.81 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 2.44 0.84 0.26 0.55 0.00 -1.25 -4.80 105.19 103.23 1x44 n GLY 50 Ca 0.00 -1.86 -0.13 0.00 0.00 0.00 0.00 46.02 44.04 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 6.08 0.91 -1.17 1.61 0.13 -1.96 -3.21 132.00 134.37 1x44 h PRO 51 Ca 0.00 -0.48 -0.66 0.00 -0.87 0.00 0.00 66.00 64.00 1x44 h PRO 51 Cb 0.00 0.02 -0.33 0.00 0.13 0.00 0.00 31.00 30.81 1x44 h PRO 51 CO 0.00 1.13 0.36 1.63 -0.23 0.00 0.00 178.00 180.89 1x44 n LYS 52 N -4.05 2.99 -4.38 0.86 5.02 -1.26 -4.98 118.16 112.35 1x44 n LYS 52 Ca -0.02 -3.65 -0.19 0.00 -2.02 0.00 0.00 58.31 52.43 1x44 n LYS 52 Cb 0.54 -2.28 -0.10 0.00 -0.02 0.00 0.00 35.03 33.17 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 -2.27 2.17 -0.17 4.39 0.01 -1.22 -5.08 113.70 111.54 1x44 s SER 53 Ca 0.58 -1.25 -0.14 0.00 1.31 0.00 0.00 55.95 56.44 1x44 s SER 53 Cb 0.46 -0.05 -0.22 0.00 0.21 0.00 0.00 66.02 66.42 1x44 s SER 53 CO -0.09 -0.50 0.25 0.54 0.41 0.00 0.00 173.24 173.85 1x44 n ARG 54 N -0.52 0.66 -2.77 12.44 3.00 -1.26 -4.80 116.66 123.41 1x44 n ARG 54 Ca -0.04 0.42 -0.37 0.00 -0.01 0.00 0.00 57.85 57.84 1x44 n ARG 54 Cb 0.64 -1.72 -0.06 0.00 0.00 0.00 0.00 32.46 31.32 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 -2.46 3.69 -0.13 -1.55 1.51 -1.26 -3.69 117.35 113.45 1x44 s TYR 55 Ca -0.26 1.78 -0.04 0.00 -1.01 0.00 0.00 57.07 57.54 1x44 s TYR 55 Cb 0.07 -2.94 0.06 0.00 -0.11 0.00 0.00 41.96 39.03 1x44 s TYR 55 CO 0.67 0.18 0.12 1.03 -1.11 0.00 0.00 175.55 176.43 1x44 s ARG 56 N -2.03 0.05 -0.10 -0.62 0.52 -0.80 -3.89 118.95 112.08 1x44 s ARG 56 Ca 0.50 0.16 -0.17 0.00 -0.52 0.00 0.00 55.73 55.71 1x44 s ARG 56 Cb -0.19 -1.21 -0.05 0.00 0.52 0.00 0.00 34.95 34.02 1x44 s ARG 56 CO 0.24 -0.54 0.43 0.42 0.02 0.00 0.00 175.30 175.87 1x44 s ILE 57 N 2.20 5.17 0.19 1.52 1.01 -1.26 -1.40 121.20 128.63 1x44 s ILE 57 Ca 0.04 0.86 0.10 0.00 0.00 0.00 0.00 60.65 61.65 1x44 s ILE 57 Cb -0.14 -3.76 -0.04 0.00 0.01 0.00 0.00 42.46 38.52 1x44 s ILE 57 CO -0.08 0.39 -0.18 -0.60 0.00 0.00 0.00 174.94 174.47 1x44 s ARG 58 N 0.24 1.75 -0.11 2.79 3.52 -0.38 -5.00 118.95 121.76 1x44 s ARG 58 Ca 0.24 -1.43 0.02 0.00 -0.13 0.00 0.00 55.73 54.42 1x44 s ARG 58 Cb -0.15 -1.97 0.01 0.00 -1.56 0.00 0.00 34.95 31.28 1x44 s ARG 58 CO 0.10 0.41 -0.15 0.08 -0.81 0.00 0.00 175.30 174.93 1x44 s VAL 59 N -1.72 1.49 -0.34 7.11 1.01 -1.26 -1.82 120.40 124.87 1x44 s VAL 59 Ca 0.23 -0.64 0.00 0.00 0.00 0.00 0.00 61.98 61.57 1x44 s VAL 59 Cb -0.08 -1.37 0.11 0.00 0.00 0.00 0.00 36.38 35.04 1x44 s VAL 59 CO 0.12 0.44 0.12 -1.61 0.00 0.00 0.00 175.10 174.17 1x44 s GLU 60 N 0.99 0.89 5.18 2.72 2.02 0.88 -5.02 118.70 126.36 1x44 s GLU 60 Ca -0.07 -1.33 0.00 0.00 0.02 0.00 0.00 54.97 53.59 1x44 s GLU 60 Cb -0.15 -2.17 0.00 0.00 0.10 0.00 0.00 34.13 31.91 1x44 s GLU 60 CO -0.02 -1.02 0.00 0.41 0.02 0.00 0.00 175.26 174.66 1x44 n GLY 61 N 4.53 0.95 0.67 -1.39 0.00 -1.26 -0.85 105.19 107.84 1x44 n GLY 61 Ca 0.01 0.46 0.08 0.00 0.00 0.00 0.00 46.02 46.57 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 2.31 -4.12 1.61 5.02 -1.26 -1.38 118.16 120.34 1x44 n LYS 62 Ca 0.00 -2.81 -0.15 0.00 -2.02 0.00 0.00 58.31 53.34 1x44 n LYS 62 Cb 0.00 -1.74 -0.13 0.00 -0.02 0.00 0.00 35.03 33.14 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 0.51 0.28 1.97 -2.85 -0.03 -2.14 119.74 114.58 1x44 s LYS 63 Ca 0.39 -0.53 0.10 0.00 -1.00 0.00 0.00 55.97 54.94 1x44 s LYS 63 Cb 0.33 -0.38 -0.05 0.00 -2.06 0.00 0.00 37.83 35.67 1x44 s LYS 63 CO 0.06 0.09 -0.06 -1.01 0.10 0.00 0.00 175.35 174.53 1x44 s HIS 64 N -0.84 2.56 -0.20 1.78 3.76 0.14 -0.08 115.29 122.42 1x44 s HIS 64 Ca -0.04 -0.27 -0.04 0.00 -0.15 0.00 0.00 55.06 54.56 1x44 s HIS 64 Cb -0.07 -1.15 0.10 0.00 1.11 0.00 0.00 32.58 32.57 1x44 s HIS 64 CO 0.00 0.64 0.29 0.42 -0.85 0.00 0.00 174.74 175.25 1x44 s ILE 65 N -2.39 -0.46 -0.38 0.60 1.09 -0.76 -0.69 121.20 118.21 1x44 s ILE 65 Ca 0.31 0.01 -0.17 0.00 -1.10 0.00 0.00 60.65 59.71 1x44 s ILE 65 Cb -0.06 -0.66 0.00 0.00 -1.06 0.00 0.00 42.46 40.68 1x44 s ILE 65 CO 0.18 -0.09 0.43 -0.22 -0.10 0.00 0.00 174.94 175.15 1x44 s LEU 66 N 2.44 4.59 -0.02 2.97 0.20 0.11 -1.25 118.68 127.72 1x44 s LEU 66 Ca 0.07 -0.37 -0.07 0.00 0.69 0.00 0.00 54.13 54.45 1x44 s LEU 66 Cb -0.15 -2.41 -0.05 0.00 -0.43 0.00 0.00 46.19 43.15 1x44 s LEU 66 CO -0.12 -0.47 0.23 -0.51 -0.29 0.00 0.00 176.35 175.19 1x44 s ILE 67 N 2.16 5.35 -0.28 6.68 -1.16 -0.50 -1.33 121.20 132.12 1x44 s ILE 67 Ca 0.13 0.17 0.01 0.00 -0.51 0.00 0.00 60.65 60.45 1x44 s ILE 67 Cb -0.16 -3.53 0.08 0.00 0.61 0.00 0.00 42.46 39.45 1x44 s ILE 67 CO 0.13 0.43 0.03 -0.63 -2.81 0.00 0.00 174.94 172.09 1x44 s ILE 68 N -1.23 1.35 -0.42 2.00 1.01 0.11 -1.89 121.20 122.13 1x44 s ILE 68 Ca 0.24 -1.47 -0.28 0.00 0.00 0.00 0.00 60.65 59.15 1x44 s ILE 68 Cb -0.13 -1.87 -0.00 0.00 0.01 0.00 0.00 42.46 40.47 1x44 s ILE 68 CO 0.14 -0.43 1.62 -1.61 0.00 0.00 0.00 174.94 174.65 1x44 s GLU 69 N 1.42 3.34 0.00 2.79 2.02 -1.24 -2.78 118.70 124.24 1x44 s GLU 69 Ca 0.04 1.04 0.00 0.00 0.02 0.00 0.00 54.97 56.07 1x44 s GLU 69 Cb -0.18 -4.14 0.00 0.00 0.10 0.00 0.00 34.13 29.90 1x44 s GLU 69 CO -0.14 -1.85 0.00 0.41 0.02 0.00 0.00 175.26 173.70 1x44 n GLY 70 N 5.31 -0.35 3.50 -1.39 0.00 -1.22 -4.97 105.19 106.06 1x44 n GLY 70 Ca 0.19 -0.28 -0.43 0.00 0.00 0.00 0.00 46.02 45.50 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 3.17 0.57 4.61 0.00 0.12 -4.71 121.76 124.86 1x44 s ALA 71 Ca 0.00 -2.63 -0.08 0.00 0.00 0.00 0.00 51.96 49.25 1x44 s ALA 71 Cb 0.00 -4.26 -0.02 0.00 0.00 0.00 0.00 23.12 18.84 1x44 s ALA 71 CO 0.00 -3.22 0.91 0.99 0.00 0.00 0.00 175.76 174.45 1x44 s THR 72 N 3.53 4.41 0.15 0.00 2.01 -1.26 -0.73 115.64 123.74 1x44 s THR 72 Ca 0.39 0.37 -0.24 0.00 0.31 0.00 0.00 61.69 62.52 1x44 s THR 72 Cb -0.02 -3.73 -0.00 0.00 0.01 0.00 0.00 72.50 68.75 1x44 s THR 72 CO -0.08 -0.82 1.33 0.29 -0.69 0.00 0.00 174.62 174.65 1x44 n LYS 73 N -2.55 -0.34 -0.29 4.92 4.76 -1.26 0.77 118.16 124.16 1x44 n LYS 73 Ca 0.04 1.30 0.08 0.00 -2.87 0.00 0.00 58.31 56.86 1x44 n LYS 73 Cb 0.56 -1.92 0.19 0.00 -1.84 0.00 0.00 35.03 32.02 1x44 n LYS 73 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1x44 h ALA 74 N 0.59 0.87 -1.30 7.82 0.00 -1.96 0.45 119.26 125.73 1x44 h ALA 74 Ca 0.17 0.29 0.44 0.00 0.00 0.00 0.00 54.91 55.81 1x44 h ALA 74 Cb 0.39 0.52 -0.14 0.00 0.00 0.00 0.00 17.79 18.56 1x44 h ALA 74 CO -0.82 -0.46 0.83 -0.44 0.00 0.00 0.00 179.25 178.36 1x44 h ASP 75 N 0.06 0.25 -0.38 0.00 5.19 0.01 -3.37 116.42 118.18 1x44 h ASP 75 Ca 0.47 0.15 -0.27 0.00 -0.62 0.00 0.00 57.03 56.77 1x44 h ASP 75 Cb 0.87 0.15 -0.05 0.00 0.18 0.00 0.00 39.33 40.47 1x44 h ASP 75 CO -0.79 -0.22 1.20 0.00 -3.12 0.00 0.00 179.24 176.31 1x44 n ALA 76 N -2.49 0.66 -3.04 3.45 0.00 0.16 -4.81 120.51 114.44 1x44 n ALA 76 Ca 0.38 -0.97 -0.10 0.00 0.00 0.00 0.00 53.44 52.75 1x44 n ALA 76 Cb 1.44 -2.83 -0.06 0.00 0.00 0.00 0.00 19.45 18.00 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 8.70 0.05 -0.67 0.00 0.00 -1.22 -4.97 121.76 123.64 1x44 s ALA 77 Ca 1.13 -1.06 -0.26 0.00 0.00 0.00 0.00 51.96 51.78 1x44 s ALA 77 Cb -0.54 1.11 0.04 0.00 0.00 0.00 0.00 23.12 23.73 1x44 s ALA 77 CO 0.33 -0.82 1.16 -2.00 0.00 0.00 0.00 175.76 174.44 1x44 s GLU 78 N -3.88 3.25 -0.36 0.00 2.12 -1.26 -3.22 118.70 115.34 1x44 s GLU 78 Ca 0.25 -0.28 -0.23 0.00 0.36 0.00 0.00 54.97 55.07 1x44 s GLU 78 Cb 0.00 -4.15 0.01 0.00 0.26 0.00 0.00 34.13 30.26 1x44 s GLU 78 CO 0.11 -1.92 0.78 0.71 -0.54 0.00 0.00 175.26 174.39 1x44 s TYR 79 N 5.05 3.11 0.02 5.30 1.51 -0.33 0.28 117.35 132.29 1x44 s TYR 79 Ca 0.33 0.54 0.06 0.00 -1.01 0.00 0.00 57.07 57.00 1x44 s TYR 79 Cb -0.10 -3.40 -0.02 0.00 -0.11 0.00 0.00 41.96 38.33 1x44 s TYR 79 CO 0.16 -0.73 -0.18 -1.12 -1.11 0.00 0.00 175.55 172.57 1x44 s SER 80 N 1.84 2.17 0.36 2.29 0.01 -0.38 -0.87 113.70 119.13 1x44 s SER 80 Ca 0.31 -0.42 0.07 0.00 1.31 0.00 0.00 55.95 57.22 1x44 s SER 80 Cb -0.13 -0.20 -0.02 0.00 0.21 0.00 0.00 66.02 65.88 1x44 s SER 80 CO 0.17 0.17 0.35 0.68 0.41 0.00 0.00 173.24 175.01 1x44 s VAL 81 N -0.64 3.35 -0.10 3.43 -7.23 0.73 0.19 120.40 120.13 1x44 s VAL 81 Ca 0.06 -1.30 -0.08 0.00 -1.81 0.00 0.00 61.98 58.86 1x44 s VAL 81 Cb -0.08 -3.15 0.03 0.00 0.56 0.00 0.00 36.38 33.74 1x44 s VAL 81 CO 0.01 -0.12 0.26 -0.32 -0.31 0.00 0.00 175.10 174.62 1x44 s MET 82 N -4.07 0.27 0.44 4.82 1.75 0.18 -1.89 119.30 120.81 1x44 s MET 82 Ca 0.44 0.44 0.03 0.00 -1.25 0.00 0.00 55.69 55.35 1x44 s MET 82 Cb -0.06 0.04 -0.02 0.00 2.84 0.00 0.00 34.83 37.63 1x44 s MET 82 CO 0.28 -0.09 0.08 0.95 -0.65 0.00 0.00 175.02 175.59 1x44 s THR 83 N 0.62 0.83 0.40 10.11 -4.23 0.77 0.18 115.64 124.32 1x44 s THR 83 Ca -0.04 -2.00 0.25 0.00 -1.18 0.00 0.00 61.69 58.72 1x44 s THR 83 Cb -0.05 -2.30 0.25 0.00 1.34 0.00 0.00 72.50 71.73 1x44 s THR 83 CO -0.04 0.00 1.72 0.71 -0.54 0.00 0.00 174.62 176.48 1x44 h THR 84 N 1.64 0.00 0.00 3.99 1.35 -1.85 -3.14 112.91 114.90 1x44 h THR 84 Ca -0.38 0.00 -0.16 0.00 -0.55 0.00 0.00 66.41 65.32 1x44 h THR 84 Cb 1.29 0.55 -0.12 0.00 -1.73 0.00 0.00 68.15 68.13 1x44 h THR 84 CO 0.63 0.00 -0.19 0.61 -0.25 0.00 0.00 175.52 176.33 1x44 n GLY 85 N -1.24 0.87 3.54 5.82 0.00 -1.06 -4.38 105.19 108.74 1x44 n GLY 85 Ca -0.02 -0.10 -0.07 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.86 -0.41 -0.18 -0.02 0.00 -0.50 -3.92 107.32 101.43 1x44 s GLY 86 Ca 0.13 1.06 -0.19 0.00 0.00 0.00 0.00 44.72 45.73 1x44 s GLY 86 CO -0.08 0.35 0.52 -0.86 0.00 0.00 0.00 173.10 173.03 1x44 s GLN 87 N -2.97 0.64 0.07 2.90 -2.07 -1.26 -0.16 119.66 116.81 1x44 s GLN 87 Ca 0.07 0.65 0.03 0.00 -1.82 0.00 0.00 55.36 54.28 1x44 s GLN 87 Cb -0.01 0.31 -0.03 0.00 -1.09 0.00 0.00 33.01 32.19 1x44 s GLN 87 CO -0.07 -0.09 -0.08 0.45 -1.32 0.00 0.00 175.29 174.17 1x44 s SER 88 N 0.10 1.10 0.05 12.60 0.15 -0.79 -4.93 113.70 121.98 1x44 s SER 88 Ca -0.01 -0.73 0.02 0.00 0.70 0.00 0.00 55.95 55.93 1x44 s SER 88 Cb -0.04 0.04 -0.03 0.00 -1.71 0.00 0.00 66.02 64.29 1x44 s SER 88 CO 0.01 -0.28 -0.08 -0.94 1.20 0.00 0.00 173.24 173.15 1x44 s SER 89 N -2.17 0.92 -0.09 5.45 1.04 -1.26 -0.20 113.70 117.40 1x44 s SER 89 Ca -0.00 -0.57 -0.20 0.00 0.48 0.00 0.00 55.95 55.66 1x44 s SER 89 Cb -0.04 0.03 0.04 0.00 0.10 0.00 0.00 66.02 66.15 1x44 s SER 89 CO -0.01 -0.21 0.47 0.00 0.98 0.00 0.00 173.24 174.47 1x44 s ALA 90 N -1.46 -1.18 -0.12 5.32 0.00 -0.05 -4.32 121.76 119.94 1x44 s ALA 90 Ca -0.09 0.97 -0.08 0.00 0.00 0.00 0.00 51.96 52.76 1x44 s ALA 90 Cb -0.09 -0.28 -0.04 0.00 0.00 0.00 0.00 23.12 22.70 1x44 s ALA 90 CO 0.00 -0.28 0.16 0.15 0.00 0.00 0.00 175.76 175.79 1x44 s LYS 91 N -0.68 3.58 -0.25 0.00 1.02 -1.26 -1.19 119.74 120.96 1x44 s LYS 91 Ca -0.08 -0.11 0.01 0.00 0.02 0.00 0.00 55.97 55.82 1x44 s LYS 91 Cb -0.03 -3.23 0.06 0.00 -0.52 0.00 0.00 37.83 34.12 1x44 s LYS 91 CO 0.04 0.70 -0.05 -1.17 -0.92 0.00 0.00 175.35 173.96 1x44 s LEU 92 N -0.83 2.76 -0.32 3.17 2.96 -1.20 -0.82 118.68 124.40 1x44 s LEU 92 Ca 0.15 -1.27 -0.13 0.00 -0.22 0.00 0.00 54.13 52.66 1x44 s LEU 92 Cb -0.12 -1.23 -0.03 0.00 0.50 0.00 0.00 46.19 45.31 1x44 s LEU 92 CO 0.04 -0.24 0.25 -0.55 -1.32 0.00 0.00 176.35 174.53 1x44 s SER 93 N 1.35 6.08 -0.37 3.68 0.15 -0.74 -3.46 113.70 120.39 1x44 s SER 93 Ca -0.05 -0.27 -0.14 0.00 0.70 0.00 0.00 55.95 56.19 1x44 s SER 93 Cb -0.19 -2.15 -0.00 0.00 -1.71 0.00 0.00 66.02 61.97 1x44 s SER 93 CO -0.07 -0.20 0.30 -0.69 1.20 0.00 0.00 173.24 173.78 1x44 s VAL 94 N 1.79 5.23 0.35 4.45 1.01 -1.26 -2.05 120.40 129.93 1x44 s VAL 94 Ca 0.07 -0.29 0.08 0.00 0.00 0.00 0.00 61.98 61.84 1x44 s VAL 94 Cb -0.17 -3.83 -0.04 0.00 0.00 0.00 0.00 36.38 32.34 1x44 s VAL 94 CO 0.11 -0.15 0.22 -1.81 0.00 0.00 0.00 175.10 173.46 1x44 s ASP 95 N 1.72 4.89 -0.48 3.32 1.11 -0.53 -4.81 116.67 121.89 1x44 s ASP 95 Ca 0.08 -0.70 -0.16 0.00 0.18 0.00 0.00 52.55 51.94 1x44 s ASP 95 Cb -0.18 -0.77 0.08 0.00 1.07 0.00 0.00 42.92 43.12 1x44 s ASP 95 CO 0.11 -0.37 0.43 -0.76 1.18 0.00 0.00 175.17 175.76 1x44 s LEU 96 N -3.93 5.59 0.50 1.23 1.43 -1.26 -0.98 118.68 121.26 1x44 s LEU 96 Ca 0.40 -1.31 -0.19 0.00 -1.03 0.00 0.00 54.13 52.00 1x44 s LEU 96 Cb -0.03 -2.22 -0.12 0.00 0.03 0.00 0.00 46.19 43.85 1x44 s LEU 96 CO 0.24 -0.69 0.25 1.17 0.23 0.00 0.00 176.35 177.55 1x44 n LYS 97 N 5.33 0.29 -3.30 1.70 4.81 -1.26 -2.63 118.16 123.09 1x44 n LYS 97 Ca -0.12 0.11 -0.17 0.00 -0.87 0.00 0.00 58.31 57.26 1x44 n LYS 97 Cb 0.44 -1.35 0.07 0.00 0.02 0.00 0.00 35.03 34.20 1x44 n LYS 97 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1x44 n SER 98 N 1.52 -4.45 0.00 3.14 2.88 -1.26 -4.97 113.62 110.49 1x44 n SER 98 Ca 0.10 -0.45 0.00 0.00 -1.33 0.00 0.00 58.87 57.19 1x44 n SER 98 Cb 0.45 -4.14 0.00 0.00 -0.75 0.00 0.00 64.21 59.78 1x44 n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x44 n GLY 99 N -1.52 0.87 3.59 0.46 0.00 -1.08 -5.02 105.19 102.49 1x44 n GLY 99 Ca -0.06 -0.02 -0.42 0.00 0.00 0.00 0.00 46.02 45.52 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 0.52 3.23 -0.15 1.61 0.04 -1.26 -4.96 135.00 134.03 1x44 s PRO 100 Ca 0.00 1.16 -0.16 0.00 0.04 0.00 0.00 61.00 62.04 1x44 s PRO 100 Cb 0.00 -4.21 0.04 0.00 0.04 0.00 0.00 34.50 30.38 1x44 s PRO 100 CO 0.00 -1.99 0.44 -1.54 0.04 0.00 0.00 177.00 173.95 1x44 s SER 101 N 6.10 -0.45 0.53 6.66 1.04 -1.26 -5.16 113.70 121.15 1x44 s SER 101 Ca 0.73 0.84 0.08 0.00 0.48 0.00 0.00 55.95 58.09 1x44 s SER 101 Cb -0.19 0.86 0.06 0.00 0.10 0.00 0.00 66.02 66.86 1x44 s SER 101 CO 0.31 -0.18 0.72 -0.44 0.98 0.00 0.00 173.24 174.62 1x44 s SER 102 N 0.10 5.27 0.00 7.02 0.01 -1.26 -5.25 113.70 119.60 1x44 s SER 102 Ca -0.01 -0.66 0.00 0.00 1.31 0.00 0.00 55.95 56.59 1x44 s SER 102 Cb -0.03 -0.08 0.00 0.00 0.21 0.00 0.00 66.02 66.12 1x44 s SER 102 CO 0.01 -1.15 0.00 0.61 0.41 0.00 0.00 173.24 173.12