#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ms1 s PHE 2 N 0.00 1.47 -0.27 2.03 0.40 -1.19 -4.56 117.98 115.87 3ms1 s PHE 2 Ca 0.00 1.28 -0.10 0.00 -0.60 0.00 0.00 56.93 57.52 3ms1 s PHE 2 Cb 0.00 -3.76 -0.04 0.00 0.51 0.00 0.00 43.02 39.73 3ms1 s PHE 2 CO 0.00 -1.72 0.14 0.00 0.70 0.00 0.00 175.22 174.35 3ms1 s ALA 3 N 12.25 3.40 0.56 5.36 0.00 -1.13 -2.71 121.76 139.48 3ms1 s ALA 3 Ca 0.81 -1.09 -0.10 0.00 0.00 0.00 0.00 51.96 51.58 3ms1 s ALA 3 Cb -0.10 -2.32 -0.04 0.00 0.00 0.00 0.00 23.12 20.66 3ms1 s ALA 3 CO 0.05 -0.50 0.95 0.42 0.00 0.00 0.00 175.76 176.68 3ms1 s ILE 4 N 1.65 4.75 -0.30 0.00 -1.09 0.44 -0.26 121.20 126.39 3ms1 s ILE 4 Ca 0.07 0.73 -0.14 0.00 -2.23 0.00 0.00 60.65 59.07 3ms1 s ILE 4 Cb -0.15 -3.85 0.15 0.00 -1.58 0.00 0.00 42.46 37.03 3ms1 s ILE 4 CO 0.08 -1.00 0.91 0.54 -1.23 0.00 0.00 174.94 174.24 3ms1 s VAL 5 N -2.98 -0.46 -0.30 2.92 0.11 -1.20 -1.37 120.40 117.12 3ms1 s VAL 5 Ca 0.53 0.00 -0.16 0.00 -2.93 0.00 0.00 61.98 59.42 3ms1 s VAL 5 Cb -0.11 -1.00 -0.02 0.00 -1.53 0.00 0.00 36.38 33.72 3ms1 s VAL 5 CO 0.48 0.00 0.42 -1.59 -3.33 0.00 0.00 175.10 171.09 3ms1 s LYS 6 N 2.26 3.86 -0.15 1.54 -2.85 -1.26 -3.20 119.74 119.94 3ms1 s LYS 6 Ca -0.05 -0.04 -0.11 0.00 -1.00 0.00 0.00 55.97 54.78 3ms1 s LYS 6 Cb -0.06 -3.71 0.05 0.00 -2.06 0.00 0.00 37.83 32.04 3ms1 s LYS 6 CO -0.17 -0.41 0.37 -0.08 0.10 0.00 0.00 175.35 175.16 3ms1 s THR 7 N 2.17 -0.01 -0.55 3.79 -1.32 -0.88 -4.84 115.64 114.00 3ms1 s THR 7 Ca 0.16 0.05 0.00 0.00 -1.21 0.00 0.00 61.69 60.69 3ms1 s THR 7 Cb -0.16 -0.54 0.00 0.00 -1.51 0.00 0.00 72.50 70.29 3ms1 s THR 7 CO 0.11 0.02 0.00 0.61 -2.21 0.00 0.00 174.62 173.15 3ms1 n GLY 8 N 3.55 0.54 3.87 6.08 0.00 -1.26 -3.38 105.19 114.59 3ms1 n GLY 8 Ca -0.18 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.09 3ms1 n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ms1 n GLY 9 N -1.78 2.91 3.55 -0.02 0.00 -1.26 -4.92 105.19 103.66 3ms1 n GLY 9 Ca -0.06 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.65 3ms1 n GLY 9 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3ms1 s LYS 10 N 0.00 2.29 0.12 1.61 -2.85 -1.22 -5.09 119.74 114.60 3ms1 s LYS 10 Ca 0.00 -0.88 0.08 0.00 -1.00 0.00 0.00 55.97 54.17 3ms1 s LYS 10 Cb 0.00 -2.36 -0.04 0.00 -2.06 0.00 0.00 37.83 33.38 3ms1 s LYS 10 CO 0.00 0.56 -0.21 1.14 0.10 0.00 0.00 175.35 176.94 3ms1 s GLN 11 N -1.65 1.18 -0.06 1.78 -2.07 -1.26 -2.07 119.66 115.50 3ms1 s GLN 11 Ca 0.18 -1.23 -0.29 0.00 -1.82 0.00 0.00 55.36 52.20 3ms1 s GLN 11 Cb -0.11 -1.41 0.06 0.00 -1.09 0.00 0.00 33.01 30.46 3ms1 s GLN 11 CO 0.09 0.32 0.64 1.52 -1.32 0.00 0.00 175.29 176.53 3ms1 s TYR 12 N -1.35 -0.61 1.27 9.60 1.13 -1.20 -4.96 117.35 121.24 3ms1 s TYR 12 Ca 0.09 1.08 -0.16 0.00 -1.41 0.00 0.00 57.07 56.67 3ms1 s TYR 12 Cb -0.09 0.36 0.32 0.00 -1.10 0.00 0.00 41.96 41.45 3ms1 s TYR 12 CO 0.05 -0.56 0.95 2.89 -2.51 0.00 0.00 175.55 176.36 3ms1 n ARG 13 N 1.09 -3.22 -3.68 -3.49 -4.01 -1.26 -3.26 116.66 98.83 3ms1 n ARG 13 Ca -0.19 -0.93 -0.15 0.00 -1.04 0.00 0.00 57.85 55.54 3ms1 n ARG 13 Cb 0.57 -2.08 -0.15 0.00 -3.04 0.00 0.00 32.46 27.76 3ms1 n ARG 13 CO 0.00 0.00 0.00 0.08 -3.04 0.00 0.00 177.63 174.67 3ms1 s VAL 14 N -2.31 -0.26 0.59 8.89 1.01 0.64 -4.88 120.40 124.09 3ms1 s VAL 14 Ca 0.68 0.29 -0.12 0.00 0.00 0.00 0.00 61.98 62.84 3ms1 s VAL 14 Cb -0.22 -0.34 -0.05 0.00 0.00 0.00 0.00 36.38 35.78 3ms1 s VAL 14 CO 0.64 0.12 1.01 -1.61 0.00 0.00 0.00 175.10 175.26 3ms1 s GLU 15 N 2.08 3.66 -0.86 2.72 0.41 -1.26 -2.84 118.70 122.61 3ms1 s GLU 15 Ca -0.00 0.76 -0.26 0.00 -0.41 0.00 0.00 54.97 55.06 3ms1 s GLU 15 Cb -0.12 -2.11 -0.14 0.00 -1.78 0.00 0.00 34.13 29.99 3ms1 s GLU 15 CO -0.07 -0.50 2.30 -1.25 -0.49 0.00 0.00 175.26 175.25 3ms1 s PRO 16 N -4.96 1.67 0.02 0.39 0.04 -1.26 -4.19 135.00 126.71 3ms1 s PRO 16 Ca 0.55 0.22 0.00 0.00 0.04 0.00 0.00 61.00 61.81 3ms1 s PRO 16 Cb -0.11 -4.86 0.00 0.00 0.04 0.00 0.00 34.50 29.57 3ms1 s PRO 16 CO 0.50 -4.47 0.00 0.41 0.04 0.00 0.00 177.00 173.48 3ms1 n GLY 17 N 6.71 -5.07 3.56 0.56 0.00 -1.26 -5.04 105.19 104.65 3ms1 n GLY 17 Ca 0.45 -0.10 -0.08 0.00 0.00 0.00 0.00 46.02 46.29 3ms1 n GLY 17 CO 0.00 0.00 0.00 0.48 0.00 0.00 0.00 173.32 173.80 3ms1 s LEU 18 N -0.44 -0.31 -0.12 0.99 -0.00 -1.23 -4.95 118.68 112.62 3ms1 s LEU 18 Ca 0.00 0.17 -0.29 0.00 -0.00 0.00 0.00 54.13 54.01 3ms1 s LEU 18 Cb 0.00 1.79 -0.03 0.00 -0.00 0.00 0.00 46.19 47.95 3ms1 s LEU 18 CO 0.00 -0.40 1.45 -0.54 -0.00 0.00 0.00 176.35 176.85 3ms1 s LYS 19 N -2.04 4.20 0.18 1.48 1.02 -1.26 -2.51 119.74 120.81 3ms1 s LYS 19 Ca 0.03 1.90 0.04 0.00 0.02 0.00 0.00 55.97 57.97 3ms1 s LYS 19 Cb -0.01 -3.87 -0.05 0.00 -0.52 0.00 0.00 37.83 33.38 3ms1 s LYS 19 CO -0.04 -0.78 -0.07 -1.17 -0.92 0.00 0.00 175.35 172.37 3ms1 s LEU 20 N 3.78 2.41 -0.08 3.17 2.96 -1.04 -5.01 118.68 124.87 3ms1 s LEU 20 Ca 0.64 -1.09 -0.01 0.00 -0.22 0.00 0.00 54.13 53.45 3ms1 s LEU 20 Cb -0.27 -0.35 0.03 0.00 0.50 0.00 0.00 46.19 46.09 3ms1 s LEU 20 CO 0.22 -0.38 -0.03 -0.13 -1.32 0.00 0.00 176.35 174.70 3ms1 s ARG 21 N -3.78 0.99 0.25 1.98 0.52 -1.26 -2.44 118.95 115.21 3ms1 s ARG 21 Ca 0.22 -0.06 0.04 0.00 -0.52 0.00 0.00 55.73 55.41 3ms1 s ARG 21 Cb 0.03 -1.19 -0.05 0.00 0.52 0.00 0.00 34.95 34.26 3ms1 s ARG 21 CO 0.04 -0.26 -0.00 0.08 0.02 0.00 0.00 175.30 175.19 3ms1 s VAL 22 N 1.73 1.15 0.81 3.52 1.01 -0.78 -4.98 120.40 122.86 3ms1 s VAL 22 Ca 0.03 -2.04 -0.15 0.00 0.00 0.00 0.00 61.98 59.81 3ms1 s VAL 22 Cb -0.13 -2.44 -0.03 0.00 0.00 0.00 0.00 36.38 33.78 3ms1 s VAL 22 CO -0.05 -0.26 0.33 1.21 0.00 0.00 0.00 175.10 176.33 3ms1 n GLU 23 N -0.49 0.07 -1.23 2.72 4.07 -1.26 -0.78 120.64 123.74 3ms1 n GLU 23 Ca -0.05 0.06 -0.35 0.00 -0.06 0.00 0.00 57.16 56.77 3ms1 n GLU 23 Cb 0.64 -1.72 0.10 0.00 -0.06 0.00 0.00 31.44 30.40 3ms1 n GLU 23 CO 0.00 0.00 0.00 1.17 -0.06 0.00 0.00 177.13 178.24 3ms1 n LYS 24 N -0.63 0.34 -3.74 5.31 4.81 -1.26 -3.93 118.16 119.06 3ms1 n LYS 24 Ca 0.08 0.18 -0.14 0.00 -0.87 0.00 0.00 58.31 57.56 3ms1 n LYS 24 Cb 0.52 -2.26 -0.09 0.00 0.02 0.00 0.00 35.03 33.22 3ms1 n LYS 24 CO 0.00 0.00 0.00 -1.17 1.17 0.00 0.00 177.40 177.40 3ms1 s LEU 25 N -3.73 0.70 -1.39 3.14 0.20 -1.26 -4.91 118.68 111.43 3ms1 s LEU 25 Ca 0.72 0.27 -0.10 0.00 0.69 0.00 0.00 54.13 55.71 3ms1 s LEU 25 Cb -0.32 1.35 -0.07 0.00 -0.43 0.00 0.00 46.19 46.72 3ms1 s LEU 25 CO 0.52 -0.39 2.60 0.47 -0.29 0.00 0.00 176.35 179.26 3ms1 n ASP 26 N 1.60 6.83 -4.44 3.68 8.00 -1.26 -4.88 116.55 126.08 3ms1 n ASP 26 Ca -0.20 -2.55 -0.24 0.00 0.71 0.00 0.00 54.79 52.51 3ms1 n ASP 26 Cb 0.56 -1.44 -0.11 0.00 -0.02 0.00 0.00 41.12 40.12 3ms1 n ASP 26 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3ms1 s ALA 27 N 2.76 2.58 1.07 2.24 0.00 -1.26 -5.13 121.76 124.03 3ms1 s ALA 27 Ca 0.59 -1.77 -0.14 0.00 0.00 0.00 0.00 51.96 50.63 3ms1 s ALA 27 Cb 0.15 -0.26 0.15 0.00 0.00 0.00 0.00 23.12 23.16 3ms1 s ALA 27 CO -0.05 0.30 0.53 0.39 0.00 0.00 0.00 175.76 176.93 3ms1 n GLU 28 N -0.29 -1.38 0.00 0.00 1.02 -1.26 -4.95 120.64 113.78 3ms1 n GLU 28 Ca -0.08 -0.37 0.00 0.00 -0.02 0.00 0.00 57.16 56.69 3ms1 n GLU 28 Cb 0.59 -1.96 0.00 0.00 -0.02 0.00 0.00 31.44 30.05 3ms1 n GLU 28 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96 3ms1 n PRO 29 N -3.07 0.00 -1.70 3.49 -0.04 -1.26 -3.93 135.00 128.49 3ms1 n PRO 29 Ca 0.04 0.61 -0.26 0.00 -0.04 0.00 0.00 63.50 63.86 3ms1 n PRO 29 Cb 0.57 -1.48 0.05 0.00 -0.04 0.00 0.00 33.50 32.60 3ms1 n PRO 29 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3ms1 n GLY 30 N -0.99 6.12 0.00 0.55 0.00 -1.23 -3.26 105.19 106.38 3ms1 n GLY 30 Ca 0.00 -2.44 0.00 0.00 0.00 0.00 0.00 46.02 43.58 3ms1 n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ms1 n ALA 31 N -0.81 0.00 -2.59 4.61 0.00 -1.24 -4.80 120.51 115.68 3ms1 n ALA 31 Ca 0.49 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.72 3ms1 n ALA 31 Cb 0.87 0.00 -0.14 0.00 0.00 0.00 0.00 19.45 20.19 3ms1 n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3ms1 s THR 32 N 0.91 1.21 -0.03 0.00 2.01 -1.26 -1.53 115.64 116.95 3ms1 s THR 32 Ca 0.00 -0.91 -0.04 0.00 0.31 0.00 0.00 61.69 61.05 3ms1 s THR 32 Cb 0.00 -1.06 0.01 0.00 0.01 0.00 0.00 72.50 71.46 3ms1 s THR 32 CO 0.00 0.14 0.10 0.68 -0.69 0.00 0.00 174.62 174.84 3ms1 s VAL 33 N -0.68 0.02 -0.15 3.82 -7.23 -1.10 -4.92 120.40 110.15 3ms1 s VAL 33 Ca 0.04 -0.20 -0.05 0.00 -1.81 0.00 0.00 61.98 59.96 3ms1 s VAL 33 Cb -0.07 -0.21 -0.03 0.00 0.56 0.00 0.00 36.38 36.62 3ms1 s VAL 33 CO 0.01 -0.11 -0.01 -0.70 -0.31 0.00 0.00 175.10 173.98 3ms1 s GLU 34 N -0.33 3.69 -0.53 4.82 2.12 -1.26 -2.33 118.70 124.87 3ms1 s GLU 34 Ca -0.04 -0.46 -0.13 0.00 0.36 0.00 0.00 54.97 54.70 3ms1 s GLU 34 Cb -0.03 -2.99 0.13 0.00 0.26 0.00 0.00 34.13 31.51 3ms1 s GLU 34 CO 0.00 0.30 0.46 -0.51 -0.54 0.00 0.00 175.26 174.97 3ms1 s LEU 35 N 0.22 6.03 0.50 2.70 2.01 -0.29 -4.92 118.68 124.92 3ms1 s LEU 35 Ca -0.00 -1.90 0.17 0.00 0.01 0.00 0.00 54.13 52.41 3ms1 s LEU 35 Cb -0.13 -2.13 1.23 0.00 0.01 0.00 0.00 46.19 45.17 3ms1 s LEU 35 CO 0.02 -0.78 2.09 1.55 1.01 0.00 0.00 176.35 180.25 3ms1 h PRO 36 N 8.64 0.00 -6.46 1.29 0.13 -1.85 -2.09 132.00 131.67 3ms1 h PRO 36 Ca -0.24 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.36 3ms1 h PRO 36 Cb 1.08 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.24 3ms1 h PRO 36 CO 0.96 0.08 1.07 0.14 -0.23 0.00 0.00 178.00 180.01 3ms1 s VAL 37 N -4.80 2.87 -0.21 1.56 -7.23 -1.26 -4.55 120.40 106.77 3ms1 s VAL 37 Ca -0.04 0.29 -0.20 0.00 -1.81 0.00 0.00 61.98 60.21 3ms1 s VAL 37 Cb 0.16 -3.19 0.06 0.00 0.56 0.00 0.00 36.38 33.97 3ms1 s VAL 37 CO 0.66 -0.00 0.57 -0.22 -0.31 0.00 0.00 175.10 175.80 3ms1 s LEU 38 N 2.91 -0.17 -0.05 1.32 0.20 -1.26 -4.46 118.68 117.17 3ms1 s LEU 38 Ca 0.78 1.13 -0.01 0.00 0.69 0.00 0.00 54.13 56.72 3ms1 s LEU 38 Cb -0.42 1.96 0.03 0.00 -0.43 0.00 0.00 46.19 47.32 3ms1 s LEU 38 CO 0.34 -0.21 0.01 -0.76 -0.29 0.00 0.00 176.35 175.45 3ms1 s LEU 39 N 0.25 0.78 0.00 -0.68 2.01 -0.47 -1.85 118.68 118.72 3ms1 s LEU 39 Ca -0.00 -0.03 0.00 0.00 0.01 0.00 0.00 54.13 54.10 3ms1 s LEU 39 Cb -0.04 -0.30 0.00 0.00 0.01 0.00 0.00 46.19 45.86 3ms1 s LEU 39 CO 0.01 -0.16 0.00 0.18 1.01 0.00 0.00 176.35 177.39 3ms1 n LEU 40 N 4.71 0.00 0.00 1.79 4.77 -1.13 -0.42 117.00 126.72 3ms1 n LEU 40 Ca -0.15 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.83 3ms1 n LEU 40 Cb 0.50 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.59 3ms1 n LEU 40 CO 0.15 -1.15 0.00 0.61 -1.33 0.00 0.00 177.39 175.67 3ms1 n GLY 41 N 0.00 1.99 0.12 -0.72 0.00 -1.10 -4.44 105.19 101.04 3ms1 n GLY 41 Ca 0.00 -0.04 -0.16 0.00 0.00 0.00 0.00 46.02 45.82 3ms1 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3ms1 n GLY 42 N 0.00 -0.59 2.46 -0.02 0.00 -1.26 -3.19 105.19 102.59 3ms1 n GLY 42 Ca 0.00 -0.22 -0.32 0.00 0.00 0.00 0.00 46.02 45.48 3ms1 n GLY 42 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3ms1 n GLU 43 N -3.20 3.06 -2.81 1.61 4.71 -1.26 -4.88 120.64 117.86 3ms1 n GLU 43 Ca -0.37 -3.79 -0.11 0.00 -0.01 0.00 0.00 57.16 52.88 3ms1 n GLU 43 Cb 1.04 -2.27 0.05 0.00 -1.01 0.00 0.00 31.44 29.25 3ms1 n GLU 43 CO 0.00 0.00 0.00 1.63 0.09 0.00 0.00 177.13 178.85 3ms1 n LYS 44 N -0.68 -1.91 -1.56 3.49 5.02 -1.26 -4.88 118.16 116.37 3ms1 n LYS 44 Ca 0.52 0.64 -0.42 0.00 -2.02 0.00 0.00 58.31 57.02 3ms1 n LYS 44 Cb 0.61 -4.72 -0.02 0.00 -0.02 0.00 0.00 35.03 30.87 3ms1 n LYS 44 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 3ms1 n THR 45 N -2.82 2.92 -1.66 -0.18 -1.04 -1.26 -4.92 114.28 105.32 3ms1 n THR 45 Ca -0.06 -2.56 -0.53 0.00 -2.04 0.00 0.00 64.05 58.85 3ms1 n THR 45 Cb 0.59 -2.51 -0.06 0.00 -1.82 0.00 0.00 70.33 66.53 3ms1 n THR 45 CO 0.00 0.00 0.00 1.33 -0.64 0.00 0.00 175.07 175.76 3ms1 n VAL 46 N 5.43 0.18 -2.84 12.58 0.24 -1.26 -2.82 118.33 129.84 3ms1 n VAL 46 Ca 0.51 -0.03 -0.43 0.00 -2.04 0.00 0.00 64.34 62.35 3ms1 n VAL 46 Cb 0.40 -1.16 -0.03 0.00 -1.47 0.00 0.00 33.84 31.58 3ms1 n VAL 46 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 3ms1 s VAL 47 N 2.12 4.52 0.00 3.34 1.01 -1.26 -4.90 120.40 125.22 3ms1 s VAL 47 Ca 0.90 -1.27 0.00 0.00 0.00 0.00 0.00 61.98 61.61 3ms1 s VAL 47 Cb -0.95 -4.83 0.00 0.00 0.00 0.00 0.00 36.38 30.61 3ms1 s VAL 47 CO 0.54 -1.59 0.68 0.61 0.00 0.00 0.00 175.10 175.33 3ms1 n GLY 48 N 5.75 -3.13 3.52 4.51 0.00 -1.26 -4.62 105.19 109.97 3ms1 n GLY 48 Ca 0.23 0.35 -0.30 0.00 0.00 0.00 0.00 46.02 46.30 3ms1 n GLY 48 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3ms1 s THR 49 N -1.70 1.61 0.23 2.61 -4.23 -1.26 -4.90 115.64 107.99 3ms1 s THR 49 Ca 0.00 0.00 -0.11 0.00 -1.18 0.00 0.00 61.69 60.40 3ms1 s THR 49 Cb 0.00 -2.34 0.28 0.00 1.34 0.00 0.00 72.50 71.78 3ms1 s THR 49 CO 0.00 0.00 1.62 -0.65 -0.54 0.00 0.00 174.62 175.05 3ms1 h PRO 50 N -2.70 0.02 -6.69 3.99 0.11 -2.01 -3.40 132.00 121.31 3ms1 h PRO 50 Ca -0.48 -0.00 -0.70 0.00 0.11 0.00 0.00 66.00 64.93 3ms1 h PRO 50 Cb 1.32 -0.00 -0.27 0.00 0.11 0.00 0.00 31.00 32.15 3ms1 h PRO 50 CO 0.38 0.01 -0.88 0.08 -0.21 0.00 0.00 178.00 177.39 3ms1 s VAL 51 N -6.22 2.17 0.51 3.15 1.01 -1.26 -4.98 120.40 114.79 3ms1 s VAL 51 Ca -0.14 -1.30 -0.21 0.00 0.00 0.00 0.00 61.98 60.32 3ms1 s VAL 51 Cb 0.21 -1.82 -0.08 0.00 0.00 0.00 0.00 36.38 34.69 3ms1 s VAL 51 CO 0.75 0.42 0.99 0.55 0.00 0.00 0.00 175.10 177.80 3ms1 n VAL 52 N 1.93 3.01 0.00 2.92 3.14 -0.77 -4.84 118.33 123.72 3ms1 n VAL 52 Ca -0.17 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.71 3ms1 n VAL 52 Cb 0.52 -1.17 0.00 0.00 -1.06 0.00 0.00 33.84 32.13 3ms1 n VAL 52 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 3ms1 n GLU 53 N -0.41 0.00 -2.01 1.45 1.02 -1.26 -4.67 120.64 114.77 3ms1 n GLU 53 Ca 0.11 0.00 -0.38 0.00 -0.02 0.00 0.00 57.16 56.88 3ms1 n GLU 53 Cb 0.43 0.00 -0.03 0.00 -0.02 0.00 0.00 31.44 31.82 3ms1 n GLU 53 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 3ms1 s GLY 54 N 0.00 0.15 -0.28 0.62 0.00 -1.26 -4.86 107.32 101.69 3ms1 s GLY 54 Ca 0.00 -0.66 -0.34 0.00 0.00 0.00 0.00 44.72 43.72 3ms1 s GLY 54 CO 0.00 3.48 1.36 0.00 0.00 0.00 0.00 173.10 177.94 3ms1 s ALA 55 N 9.38 -2.16 -0.28 3.20 0.00 -1.26 -4.89 121.76 125.75 3ms1 s ALA 55 Ca 0.69 1.89 -0.25 0.00 0.00 0.00 0.00 51.96 54.29 3ms1 s ALA 55 Cb -0.13 -0.85 0.09 0.00 0.00 0.00 0.00 23.12 22.24 3ms1 s ALA 55 CO 0.20 -0.42 0.85 -1.54 0.00 0.00 0.00 175.76 174.84 3ms1 s SER 56 N -1.62 -0.63 -0.27 0.00 1.04 -1.06 -4.74 113.70 106.43 3ms1 s SER 56 Ca 0.10 1.21 -0.05 0.00 0.48 0.00 0.00 55.95 57.69 3ms1 s SER 56 Cb -0.01 1.23 0.01 0.00 0.10 0.00 0.00 66.02 67.34 3ms1 s SER 56 CO -0.05 -0.21 0.03 0.54 0.98 0.00 0.00 173.24 174.53 3ms1 s VAL 57 N 0.34 3.68 0.07 5.02 0.11 -0.79 -3.57 120.40 125.25 3ms1 s VAL 57 Ca 0.01 -0.67 0.01 0.00 -2.93 0.00 0.00 61.98 58.40 3ms1 s VAL 57 Cb -0.05 -2.84 -0.04 0.00 -1.53 0.00 0.00 36.38 31.92 3ms1 s VAL 57 CO -0.02 0.19 0.17 -0.69 -3.33 0.00 0.00 175.10 171.42 3ms1 s VAL 58 N 1.47 5.12 -0.24 2.04 1.01 -0.46 -1.14 120.40 128.20 3ms1 s VAL 58 Ca 0.03 -0.51 -0.21 0.00 0.00 0.00 0.00 61.98 61.29 3ms1 s VAL 58 Cb -0.16 -3.49 0.06 0.00 0.00 0.00 0.00 36.38 32.79 3ms1 s VAL 58 CO 0.00 0.13 0.63 0.00 0.00 0.00 0.00 175.10 175.87 3ms1 s ALA 59 N -1.47 -1.57 -0.15 5.51 0.00 -0.99 -2.06 121.76 121.03 3ms1 s ALA 59 Ca 0.33 1.82 -0.29 0.00 0.00 0.00 0.00 51.96 53.82 3ms1 s ALA 59 Cb -0.13 -1.06 -0.00 0.00 0.00 0.00 0.00 23.12 21.93 3ms1 s ALA 59 CO 0.26 -0.30 1.03 -2.00 0.00 0.00 0.00 175.76 174.74 3ms1 s GLU 60 N 0.45 4.36 -0.57 0.00 2.12 0.44 -2.71 118.70 122.79 3ms1 s GLU 60 Ca -0.01 1.39 -0.26 0.00 0.36 0.00 0.00 54.97 56.45 3ms1 s GLU 60 Cb -0.05 -3.58 -0.04 0.00 0.26 0.00 0.00 34.13 30.72 3ms1 s GLU 60 CO -0.01 -0.44 2.10 0.14 -0.54 0.00 0.00 175.26 176.52 3ms1 s VAL 61 N 2.46 3.20 0.17 3.70 -7.23 -0.58 -0.95 120.40 121.17 3ms1 s VAL 61 Ca 0.47 0.11 0.29 0.00 -1.81 0.00 0.00 61.98 61.04 3ms1 s VAL 61 Cb -0.17 -3.53 0.32 0.00 0.56 0.00 0.00 36.38 33.55 3ms1 s VAL 61 CO 0.14 -0.52 1.95 0.25 -0.31 0.00 0.00 175.10 176.61 3ms1 h LEU 62 N 17.90 0.00 0.00 1.32 5.85 -0.75 -3.27 115.31 136.36 3ms1 h LEU 62 Ca -0.24 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.48 3ms1 h LEU 62 Cb 1.20 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.23 3ms1 h LEU 62 CO 1.19 0.10 0.00 0.61 -0.34 0.00 0.00 178.44 180.00 3ms1 n GLY 63 N -0.05 3.41 4.00 3.75 0.00 -1.20 -4.71 105.19 110.39 3ms1 n GLY 63 Ca -0.00 -1.14 -0.23 0.00 0.00 0.00 0.00 46.02 44.65 3ms1 n GLY 63 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3ms1 s HIS 64 N -2.00 1.35 0.00 1.61 3.76 -1.26 0.70 115.29 119.44 3ms1 s HIS 64 Ca 0.00 -0.40 0.00 0.00 -0.15 0.00 0.00 55.06 54.51 3ms1 s HIS 64 Cb 0.00 -2.88 0.00 0.00 1.11 0.00 0.00 32.58 30.81 3ms1 s HIS 64 CO 0.00 -1.74 0.00 0.41 -0.85 0.00 0.00 174.74 172.56 3ms1 n GLY 65 N -2.80 3.80 3.92 -2.22 0.00 -0.81 -4.85 105.19 102.23 3ms1 n GLY 65 Ca 0.16 -0.52 -0.28 0.00 0.00 0.00 0.00 46.02 45.38 3ms1 n GLY 65 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3ms1 s ARG 66 N -1.96 1.84 0.00 1.61 1.70 -1.26 -0.99 118.95 119.89 3ms1 s ARG 66 Ca 0.00 -0.13 0.00 0.00 -0.47 0.00 0.00 55.73 55.13 3ms1 s ARG 66 Cb 0.00 -2.02 0.00 0.00 -0.57 0.00 0.00 34.95 32.36 3ms1 s ARG 66 CO 0.00 -1.59 0.00 0.41 -1.08 0.00 0.00 175.30 173.04 3ms1 n GLY 67 N -3.23 5.07 3.52 3.88 0.00 -1.13 -4.90 105.19 108.40 3ms1 n GLY 67 Ca 0.09 -1.33 -0.54 0.00 0.00 0.00 0.00 46.02 44.24 3ms1 n GLY 67 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3ms1 n LYS 68 N 0.00 0.42 -2.95 1.61 4.76 -1.26 -4.68 118.16 116.06 3ms1 n LYS 68 Ca 0.00 0.15 -0.44 0.00 -2.87 0.00 0.00 58.31 55.15 3ms1 n LYS 68 Cb 0.00 -1.60 -0.03 0.00 -1.84 0.00 0.00 35.03 31.56 3ms1 n LYS 68 CO 0.00 0.00 0.00 0.21 -1.37 0.00 0.00 177.40 176.24 3ms1 s LYS 69 N -0.13 3.50 0.30 1.97 2.20 -1.26 -4.31 119.74 122.01 3ms1 s LYS 69 Ca 0.83 -1.65 -0.29 0.00 -0.36 0.00 0.00 55.97 54.49 3ms1 s LYS 69 Cb -1.09 -4.77 -0.10 0.00 -1.51 0.00 0.00 37.83 30.37 3ms1 s LYS 69 CO 0.54 -1.74 1.23 0.42 -0.36 0.00 0.00 175.35 175.44 3ms1 s ILE 70 N 2.73 3.05 -0.29 5.43 1.01 -0.78 -4.83 121.20 127.52 3ms1 s ILE 70 Ca 0.29 1.04 -0.09 0.00 0.00 0.00 0.00 60.65 61.89 3ms1 s ILE 70 Cb -0.08 -3.66 -0.01 0.00 0.01 0.00 0.00 42.46 38.72 3ms1 s ILE 70 CO -0.06 0.24 0.13 -0.22 0.00 0.00 0.00 174.94 175.03 3ms1 s LEU 71 N -1.53 3.92 0.14 2.97 0.20 -1.26 -2.42 118.68 120.70 3ms1 s LEU 71 Ca 0.48 -0.43 -0.04 0.00 0.69 0.00 0.00 54.13 54.82 3ms1 s LEU 71 Cb -0.37 -1.98 -0.05 0.00 -0.43 0.00 0.00 46.19 43.36 3ms1 s LEU 71 CO 0.47 -0.15 0.37 0.68 -0.29 0.00 0.00 176.35 177.43 3ms1 s VAL 72 N 1.61 5.18 -0.30 1.68 -7.23 -0.53 -5.03 120.40 115.78 3ms1 s VAL 72 Ca 0.05 -0.03 -0.08 0.00 -1.81 0.00 0.00 61.98 60.11 3ms1 s VAL 72 Cb -0.17 -3.63 0.17 0.00 0.56 0.00 0.00 36.38 33.31 3ms1 s VAL 72 CO 0.06 0.02 0.78 -0.94 -0.31 0.00 0.00 175.10 174.71 3ms1 s SER 73 N -2.51 -1.00 0.20 4.85 1.04 -1.26 -2.08 113.70 112.95 3ms1 s SER 73 Ca 0.40 0.86 -0.07 0.00 0.48 0.00 0.00 55.95 57.63 3ms1 s SER 73 Cb -0.12 1.93 -0.06 0.00 0.10 0.00 0.00 66.02 67.87 3ms1 s SER 73 CO 0.25 -0.19 0.47 -0.54 0.98 0.00 0.00 173.24 174.22 3ms1 s LYS 74 N 2.82 3.69 -0.04 4.02 1.02 -0.90 -4.91 119.74 125.44 3ms1 s LYS 74 Ca 0.07 0.06 -0.18 0.00 0.02 0.00 0.00 55.97 55.94 3ms1 s LYS 74 Cb -0.12 -2.74 0.03 0.00 -0.52 0.00 0.00 37.83 34.49 3ms1 s LYS 74 CO -0.18 0.37 0.40 0.12 -0.92 0.00 0.00 175.35 175.14 3ms1 s PHE 75 N -1.79 -0.31 -0.06 3.18 2.19 -1.26 -1.36 117.98 118.57 3ms1 s PHE 75 Ca 0.44 0.55 -0.03 0.00 0.33 0.00 0.00 56.93 58.22 3ms1 s PHE 75 Cb -0.11 0.17 0.04 0.00 -1.31 0.00 0.00 43.02 41.80 3ms1 s PHE 75 CO 0.24 -0.42 0.14 0.15 1.83 0.00 0.00 175.22 177.17 3ms1 s LYS 76 N -1.12 0.09 0.94 10.12 1.02 -0.86 -5.01 119.74 124.93 3ms1 s LYS 76 Ca -0.11 0.35 -0.11 0.00 0.02 0.00 0.00 55.97 56.11 3ms1 s LYS 76 Cb -0.04 -0.15 0.15 0.00 -0.52 0.00 0.00 37.83 37.27 3ms1 s LYS 76 CO 0.05 -0.15 1.09 0.00 -0.92 0.00 0.00 175.35 175.42 3ms1 s ALA 77 N 1.05 1.22 -0.30 5.17 0.00 -1.26 -3.57 121.76 124.07 3ms1 s ALA 77 Ca -0.08 0.10 0.00 0.00 0.00 0.00 0.00 51.96 51.98 3ms1 s ALA 77 Cb -0.10 -3.27 0.00 0.00 0.00 0.00 0.00 23.12 19.75 3ms1 s ALA 77 CO -0.05 -2.67 0.00 0.36 0.00 0.00 0.00 175.76 173.40 3ms1 n LYS 78 N -4.12 -1.53 -3.66 0.00 2.85 -1.26 -4.79 118.16 105.65 3ms1 n LYS 78 Ca 0.07 0.23 -0.10 0.00 -1.05 0.00 0.00 58.31 57.47 3ms1 n LYS 78 Cb 0.54 -3.81 -0.10 0.00 -0.65 0.00 0.00 35.03 31.00 3ms1 n LYS 78 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 177.40 177.43 3ms1 s VAL 79 N -0.89 -0.57 -0.85 0.58 1.01 -1.23 -5.08 120.40 113.36 3ms1 s VAL 79 Ca 0.00 0.19 -0.26 0.00 0.00 0.00 0.00 61.98 61.91 3ms1 s VAL 79 Cb 0.00 -0.62 -0.15 0.00 0.00 0.00 0.00 36.38 35.61 3ms1 s VAL 79 CO 0.00 0.08 2.34 0.00 0.00 0.00 0.00 175.10 177.52 3ms1 s GLN 80 N 2.52 1.53 -0.25 2.72 1.03 -1.26 -4.56 119.66 121.38 3ms1 s GLN 80 Ca -0.01 0.28 -0.03 0.00 0.04 0.00 0.00 55.36 55.64 3ms1 s GLN 80 Cb -0.12 -4.83 0.14 0.00 0.03 0.00 0.00 33.01 28.23 3ms1 s GLN 80 CO -0.12 -4.65 0.43 -0.47 -2.54 0.00 0.00 175.29 167.94 3ms1 s TYR 81 N 15.17 -0.99 -0.18 9.60 6.14 -1.26 -5.08 117.35 140.75 3ms1 s TYR 81 Ca 0.90 1.10 -0.10 0.00 0.64 0.00 0.00 57.07 59.61 3ms1 s TYR 81 Cb -0.11 0.17 0.06 0.00 0.42 0.00 0.00 41.96 42.50 3ms1 s TYR 81 CO 0.10 -0.73 0.44 1.03 0.64 0.00 0.00 175.55 177.03 3ms1 s ARG 82 N 2.62 0.43 -0.30 4.97 0.52 -1.26 -2.02 118.95 123.91 3ms1 s ARG 82 Ca 0.13 0.82 0.01 0.00 -0.52 0.00 0.00 55.73 56.17 3ms1 s ARG 82 Cb -0.15 0.00 0.09 0.00 0.52 0.00 0.00 34.95 35.42 3ms1 s ARG 82 CO -0.17 -0.15 0.06 1.03 0.02 0.00 0.00 175.30 176.09 3ms1 s ARG 83 N 1.37 1.08 0.05 3.54 1.81 -0.46 -4.96 118.95 121.37 3ms1 s ARG 83 Ca -0.09 -1.25 -0.27 0.00 -1.72 0.00 0.00 55.73 52.39 3ms1 s ARG 83 Cb -0.08 -2.43 -0.05 0.00 -0.45 0.00 0.00 34.95 31.94 3ms1 s ARG 83 CO -0.13 -0.89 0.86 0.21 -0.68 0.00 0.00 175.30 174.68 3ms1 s LYS 84 N 1.39 4.57 -0.27 3.54 2.20 -1.26 -2.12 119.74 127.79 3ms1 s LYS 84 Ca 0.07 1.24 -0.20 0.00 -0.36 0.00 0.00 55.97 56.72 3ms1 s LYS 84 Cb -0.18 -3.39 0.07 0.00 -1.51 0.00 0.00 37.83 32.82 3ms1 s LYS 84 CO -0.16 0.17 0.69 0.21 -0.36 0.00 0.00 175.35 175.90 3ms1 s LYS 85 N 0.25 0.76 0.15 4.03 2.20 -0.89 -5.02 119.74 121.22 3ms1 s LYS 85 Ca 0.44 1.12 0.05 0.00 -0.36 0.00 0.00 55.97 57.21 3ms1 s LYS 85 Cb -0.21 0.25 -0.04 0.00 -1.51 0.00 0.00 37.83 36.32 3ms1 s LYS 85 CO 0.26 -0.13 0.14 0.20 -0.36 0.00 0.00 175.35 175.46 3ms1 s GLY 86 N 1.09 1.76 -0.29 5.54 0.00 -1.26 -1.46 107.32 112.70 3ms1 s GLY 86 Ca -0.06 -1.17 -0.15 0.00 0.00 0.00 0.00 44.72 43.34 3ms1 s GLY 86 CO -0.11 -1.18 0.73 -1.58 0.00 0.00 0.00 173.10 170.96 3ms1 s HIS 87 N -1.70 -1.05 -0.07 1.90 5.04 -1.01 -4.94 115.29 113.45 3ms1 s HIS 87 Ca 0.31 2.03 0.01 0.00 -1.54 0.00 0.00 55.06 55.87 3ms1 s HIS 87 Cb -0.10 0.63 0.02 0.00 0.04 0.00 0.00 32.58 33.16 3ms1 s HIS 87 CO 0.24 -0.52 -0.09 -0.98 -2.34 0.00 0.00 174.74 171.04 3ms1 s ARG 88 N 1.85 1.43 0.09 2.88 1.04 -1.26 -1.87 118.95 123.11 3ms1 s ARG 88 Ca -0.09 -0.30 -0.30 0.00 -1.04 0.00 0.00 55.73 54.01 3ms1 s ARG 88 Cb -0.06 -1.29 -0.05 0.00 -2.04 0.00 0.00 34.95 31.51 3ms1 s ARG 88 CO -0.19 -0.06 0.96 -1.14 -0.04 0.00 0.00 175.30 174.83 3ms1 s GLN 89 N 0.95 4.67 0.50 3.89 2.00 -1.26 -4.80 119.66 125.61 3ms1 s GLN 89 Ca -0.10 1.44 -0.17 0.00 -2.00 0.00 0.00 55.36 54.53 3ms1 s GLN 89 Cb -0.15 -3.39 -0.08 0.00 0.80 0.00 0.00 33.01 30.19 3ms1 s GLN 89 CO 0.00 0.17 0.98 -2.14 -0.50 0.00 0.00 175.29 173.81 3ms1 s PRO 90 N 0.16 3.98 -0.03 1.67 0.02 -1.26 -2.83 135.00 136.70 3ms1 s PRO 90 Ca 0.48 0.99 -0.28 0.00 0.02 0.00 0.00 61.00 62.21 3ms1 s PRO 90 Cb -0.23 -2.14 0.06 0.00 0.02 0.00 0.00 34.50 32.21 3ms1 s PRO 90 CO 0.29 -0.25 0.61 1.52 -0.33 0.00 0.00 177.00 178.85 3ms1 s TYR 91 N -2.54 -0.57 -0.09 6.54 -0.85 -0.16 -4.16 117.35 115.51 3ms1 s TYR 91 Ca 0.60 0.92 -0.08 0.00 -0.52 0.00 0.00 57.07 57.99 3ms1 s TYR 91 Cb -0.10 0.36 -0.04 0.00 0.38 0.00 0.00 41.96 42.56 3ms1 s TYR 91 CO 0.28 -0.59 0.18 0.95 -1.52 0.00 0.00 175.55 174.86 3ms1 s THR 92 N -1.40 5.44 -1.25 -3.49 -4.23 0.04 -1.92 115.64 108.83 3ms1 s THR 92 Ca -0.11 0.27 -0.12 0.00 -1.18 0.00 0.00 61.69 60.56 3ms1 s THR 92 Cb -0.01 -3.45 0.17 0.00 1.34 0.00 0.00 72.50 70.55 3ms1 s THR 92 CO 0.07 0.59 1.65 -0.62 -0.54 0.00 0.00 174.62 175.78 3ms1 n GLU 93 N 1.88 3.49 -2.20 3.99 1.02 0.22 -1.87 120.64 127.17 3ms1 n GLU 93 Ca -0.18 -3.69 -0.42 0.00 -0.02 0.00 0.00 57.16 52.84 3ms1 n GLU 93 Cb 0.54 -2.99 -0.03 0.00 -0.02 0.00 0.00 31.44 28.95 3ms1 n GLU 93 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 3ms1 s LEU 94 N 0.76 3.49 -0.41 -4.62 1.43 -1.02 -0.19 118.68 118.12 3ms1 s LEU 94 Ca 0.41 0.82 -0.21 0.00 -1.03 0.00 0.00 54.13 54.12 3ms1 s LEU 94 Cb 0.03 -3.31 0.02 0.00 0.03 0.00 0.00 46.19 42.96 3ms1 s LEU 94 CO 0.00 -1.70 0.65 -0.22 0.23 0.00 0.00 176.35 175.31 3ms1 s LEU 95 N 6.51 4.38 0.27 1.79 0.20 -0.13 -2.50 118.68 129.21 3ms1 s LEU 95 Ca 0.66 -0.13 -0.30 0.00 0.69 0.00 0.00 54.13 55.05 3ms1 s LEU 95 Cb -0.16 -2.77 -0.11 0.00 -0.43 0.00 0.00 46.19 42.73 3ms1 s LEU 95 CO 0.30 -0.71 1.55 -0.63 -0.29 0.00 0.00 176.35 176.57 3ms1 s ILE 96 N 2.81 2.26 0.00 6.68 -1.09 -1.05 -0.42 121.20 130.39 3ms1 s ILE 96 Ca 0.24 0.22 0.00 0.00 -2.23 0.00 0.00 60.65 58.87 3ms1 s ILE 96 Cb -0.14 -3.14 0.00 0.00 -1.58 0.00 0.00 42.46 37.60 3ms1 s ILE 96 CO 0.18 0.03 0.00 0.29 -1.23 0.00 0.00 174.94 174.21 3ms1 n LYS 97 N 2.38 0.00 -3.54 2.79 4.76 -0.88 -3.58 118.16 120.10 3ms1 n LYS 97 Ca 0.08 0.00 -0.35 0.00 -2.87 0.00 0.00 58.31 55.18 3ms1 n LYS 97 Cb 0.38 0.00 -0.05 0.00 -1.84 0.00 0.00 35.03 33.52 3ms1 n LYS 97 CO 0.00 0.00 0.00 -2.00 -1.37 0.00 0.00 177.40 174.03 3ms1 s GLU 98 N 0.00 3.79 -0.30 1.97 2.56 -1.02 -4.26 118.70 121.45 3ms1 s GLU 98 Ca 0.00 0.22 0.18 0.00 0.00 0.00 0.00 54.97 55.38 3ms1 s GLU 98 Cb 0.00 -2.99 0.48 0.00 2.00 0.00 0.00 34.13 33.62 3ms1 s GLU 98 CO 0.00 0.55 1.05 0.44 -0.56 0.00 0.00 175.26 176.75 3ms1 n ILE 99 N 0.91 1.34 -2.64 -3.70 -0.00 -1.26 -1.36 119.36 112.66 3ms1 n ILE 99 Ca -0.08 -3.22 -0.43 0.00 -0.00 0.00 0.00 62.75 59.03 3ms1 n ILE 99 Cb 0.52 0.68 -0.02 0.00 -0.00 0.00 0.00 39.64 40.82 3ms1 n ILE 99 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 3ms1 s ARG 100 N -3.50 4.32 0.00 6.28 1.70 -1.23 -4.98 118.95 121.53 3ms1 s ARG 100 Ca 0.30 1.42 0.28 0.00 -0.47 0.00 0.00 55.73 57.26 3ms1 s ARG 100 Cb 0.39 -3.61 1.68 0.00 -0.57 0.00 0.00 34.95 32.84 3ms1 s ARG 100 CO -0.01 -0.51 2.02 0.41 -1.08 0.00 0.00 175.30 176.13