#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whh n SER 2 N 0.00 -2.50 -2.89 1.61 2.88 -1.26 -5.12 113.62 106.34 1whh n SER 2 Ca 0.00 0.75 -0.02 0.00 -1.33 0.00 0.00 58.87 58.27 1whh n SER 2 Cb 0.00 2.52 -0.01 0.00 -0.75 0.00 0.00 64.21 65.97 1whh n SER 2 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1whh n SER 3 N -3.26 -5.54 0.00 -3.46 3.41 -1.26 -4.76 113.62 98.75 1whh n SER 3 Ca 0.00 1.05 0.00 0.00 -0.26 0.00 0.00 58.87 59.66 1whh n SER 3 Cb 0.00 -3.45 0.00 0.00 -0.26 0.00 0.00 64.21 60.50 1whh n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1whh n GLY 4 N 1.59 -0.18 2.64 5.00 0.00 -1.26 -4.64 105.19 108.34 1whh n GLY 4 Ca -0.11 -1.50 -0.01 0.00 0.00 0.00 0.00 46.02 44.40 1whh n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1whh n SER 5 N 0.48 0.28 -1.39 1.61 3.41 -1.26 -5.14 113.62 111.61 1whh n SER 5 Ca 0.00 -2.10 0.17 0.00 -0.26 0.00 0.00 58.87 56.69 1whh n SER 5 Cb 0.00 0.01 -0.09 0.00 -0.26 0.00 0.00 64.21 63.87 1whh n SER 5 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1whh n SER 6 N -0.89 -7.72 0.00 4.04 2.88 -1.26 -4.88 113.62 105.79 1whh n SER 6 Ca -0.04 1.32 0.00 0.00 -1.33 0.00 0.00 58.87 58.82 1whh n SER 6 Cb 0.84 -4.72 0.00 0.00 -0.75 0.00 0.00 64.21 59.59 1whh n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whh n GLY 7 N -4.25 3.04 3.65 0.46 0.00 -1.26 -5.03 105.19 101.80 1whh n GLY 7 Ca -0.08 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.52 1whh n GLY 7 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1whh s LYS 8 N -0.10 4.05 0.20 1.61 2.36 -1.26 -4.96 119.74 121.65 1whh s LYS 8 Ca 0.00 2.37 -0.17 0.00 -2.55 0.00 0.00 55.97 55.62 1whh s LYS 8 Cb 0.00 -4.11 0.02 0.00 -1.05 0.00 0.00 37.83 32.69 1whh s LYS 8 CO 0.00 -1.03 0.52 -1.12 1.55 0.00 0.00 175.35 175.27 1whh s SER 9 N 4.37 -0.24 -0.19 1.43 0.01 -1.26 -5.12 113.70 112.69 1whh s SER 9 Ca 0.83 -0.52 -0.37 0.00 1.31 0.00 0.00 55.95 57.21 1whh s SER 9 Cb -0.38 0.58 -0.13 0.00 0.21 0.00 0.00 66.02 66.30 1whh s SER 9 CO 0.36 -1.07 1.87 -2.65 0.41 0.00 0.00 173.24 172.17 1whh n PRO 10 N -0.34 1.67 -4.89 12.44 -0.02 -1.26 -4.97 135.00 137.62 1whh n PRO 10 Ca -0.09 0.60 -0.26 0.00 -2.02 0.00 0.00 63.50 61.72 1whh n PRO 10 Cb 0.62 -2.43 -0.16 0.00 -0.02 0.00 0.00 33.50 31.52 1whh n PRO 10 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1whh s SER 11 N 4.30 2.23 -0.29 2.55 0.15 -1.26 -5.13 113.70 116.25 1whh s SER 11 Ca 0.97 -0.35 -0.24 0.00 0.70 0.00 0.00 55.95 57.03 1whh s SER 11 Cb -0.85 -0.44 0.17 0.00 -1.71 0.00 0.00 66.02 63.19 1whh s SER 11 CO 0.57 0.20 1.29 -0.44 1.20 0.00 0.00 173.24 176.05 1whh s SER 12 N -0.20 -0.19 1.06 5.45 0.01 -1.26 -5.18 113.70 113.39 1whh s SER 12 Ca 0.01 0.35 -0.13 0.00 1.31 0.00 0.00 55.95 57.50 1whh s SER 12 Cb -0.10 0.45 0.20 0.00 0.21 0.00 0.00 66.02 66.79 1whh s SER 12 CO 0.01 -0.06 0.45 -2.65 0.41 0.00 0.00 173.24 171.40 1whh n PRO 13 N 2.00 -2.23 -2.48 12.44 -0.02 -1.26 -4.79 135.00 138.66 1whh n PRO 13 Ca -0.12 -0.76 -0.43 0.00 -2.02 0.00 0.00 63.50 60.17 1whh n PRO 13 Cb 0.57 -1.25 0.00 0.00 -0.02 0.00 0.00 33.50 32.80 1whh n PRO 13 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1whh n SER 14 N -2.76 4.81 -3.22 2.55 7.64 -1.26 -4.77 113.62 116.60 1whh n SER 14 Ca 0.07 -2.93 -0.01 0.00 1.01 0.00 0.00 58.87 57.01 1whh n SER 14 Cb 0.31 -1.68 -0.02 0.00 -1.01 0.00 0.00 64.21 61.82 1whh n SER 14 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1whh s LEU 15 N 3.01 -1.32 -0.31 -3.43 2.96 -1.26 -5.05 118.68 113.28 1whh s LEU 15 Ca 0.49 -0.61 -0.00 0.00 -0.22 0.00 0.00 54.13 53.79 1whh s LEU 15 Cb 0.05 1.74 0.00 0.00 0.50 0.00 0.00 46.19 48.48 1whh s LEU 15 CO 0.03 -0.23 0.02 0.61 -1.32 0.00 0.00 176.35 175.46 1whh n GLY 16 N 4.73 -4.25 3.96 7.98 0.00 -1.26 -5.03 105.19 111.32 1whh n GLY 16 Ca 0.09 0.49 -0.22 0.00 0.00 0.00 0.00 46.02 46.37 1whh n GLY 16 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whh s SER 17 N -1.66 5.17 0.14 1.61 0.15 -1.26 -5.02 113.70 112.83 1whh s SER 17 Ca 0.01 0.13 -0.09 0.00 0.70 0.00 0.00 55.95 56.69 1whh s SER 17 Cb -0.00 -0.96 -0.04 0.00 -1.71 0.00 0.00 66.02 63.31 1whh s SER 17 CO 0.79 -1.25 1.41 -0.07 1.20 0.00 0.00 173.24 175.32 1whh h LEU 18 N -0.10 0.86 -7.29 3.45 4.07 -2.00 -3.38 115.31 110.91 1whh h LEU 18 Ca -0.43 -0.49 -0.63 0.00 0.08 0.00 0.00 57.88 56.41 1whh h LEU 18 Cb 1.30 -0.25 -0.41 0.00 1.08 0.00 0.00 40.66 42.39 1whh h LEU 18 CO 0.54 1.26 -0.66 -1.58 -1.08 0.00 0.00 178.44 176.93 1whh s GLN 19 N -3.99 1.78 0.18 1.13 -0.44 -1.26 -5.10 119.66 111.95 1whh s GLN 19 Ca -0.09 -2.43 0.04 0.00 -2.50 0.00 0.00 55.36 50.38 1whh s GLN 19 Cb 0.10 -3.06 -0.04 0.00 -1.64 0.00 0.00 33.01 28.38 1whh s GLN 19 CO 0.88 -1.12 0.22 -1.14 0.50 0.00 0.00 175.29 174.64 1whh s GLN 20 N -0.08 3.17 -0.40 1.67 0.74 -1.26 -5.09 119.66 118.41 1whh s GLN 20 Ca 0.17 -0.77 0.01 0.00 0.05 0.00 0.00 55.36 54.82 1whh s GLN 20 Cb -0.25 -2.79 0.14 0.00 1.10 0.00 0.00 33.01 31.21 1whh s GLN 20 CO -0.00 0.48 0.25 0.50 -0.55 0.00 0.00 175.29 175.97 1whh s ARG 21 N -3.33 0.91 -0.27 1.67 6.06 -1.26 -5.09 118.95 117.65 1whh s ARG 21 Ca 0.33 -1.73 -0.13 0.00 -2.50 0.00 0.00 55.73 51.70 1whh s ARG 21 Cb -0.10 -1.73 0.09 0.00 0.06 0.00 0.00 34.95 33.27 1whh s ARG 21 CO 0.26 -1.22 0.64 -1.21 -2.50 0.00 0.00 175.30 171.27 1whh s GLU 22 N 0.61 0.62 0.00 5.12 2.02 -1.26 -5.01 118.70 120.80 1whh s GLU 22 Ca 0.20 1.24 0.00 0.00 0.02 0.00 0.00 54.97 56.43 1whh s GLU 22 Cb -0.19 0.33 0.00 0.00 0.10 0.00 0.00 34.13 34.37 1whh s GLU 22 CO -0.03 -0.17 0.00 0.41 0.02 0.00 0.00 175.26 175.49 1whh n GLY 23 N 4.67 0.49 3.14 -1.39 0.00 -1.26 -5.15 105.19 105.68 1whh n GLY 23 Ca -0.18 -0.03 -0.08 0.00 0.00 0.00 0.00 46.02 45.73 1whh n GLY 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1whh s ALA 24 N 0.00 0.56 0.00 4.61 0.00 -1.26 -4.94 121.76 120.73 1whh s ALA 24 Ca 0.00 -1.25 0.00 0.00 0.00 0.00 0.00 51.96 50.71 1whh s ALA 24 Cb 0.00 0.55 0.00 0.00 0.00 0.00 0.00 23.12 23.67 1whh s ALA 24 CO 0.00 -0.44 0.00 1.17 0.00 0.00 0.00 175.76 176.49 1whh n LYS 25 N -0.00 0.00 -4.56 0.00 4.81 -1.26 -5.05 118.16 112.09 1whh n LYS 25 Ca -0.10 0.00 -0.26 0.00 -0.87 0.00 0.00 58.31 57.08 1whh n LYS 25 Cb 0.62 -0.12 -0.11 0.00 0.02 0.00 0.00 35.03 35.44 1whh n LYS 25 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1whh s ALA 26 N -1.72 2.91 0.48 3.14 0.00 -1.26 -4.90 121.76 120.41 1whh s ALA 26 Ca 0.00 -2.21 0.02 0.00 0.00 0.00 0.00 51.96 49.77 1whh s ALA 26 Cb 0.00 0.33 -0.01 0.00 0.00 0.00 0.00 23.12 23.44 1whh s ALA 26 CO 0.00 -0.18 0.06 -1.21 0.00 0.00 0.00 175.76 174.43 1whh s GLU 27 N -3.77 2.13 -0.55 0.00 2.02 -1.26 -5.08 118.70 112.18 1whh s GLU 27 Ca 0.35 -2.35 -0.28 0.00 0.02 0.00 0.00 54.97 52.71 1whh s GLU 27 Cb 0.10 -1.12 0.01 0.00 0.10 0.00 0.00 34.13 33.21 1whh s GLU 27 CO 0.17 -0.46 1.48 0.08 0.02 0.00 0.00 175.26 176.55 1whh s VAL 28 N -3.01 3.73 0.00 2.63 1.01 -1.26 -3.24 120.40 120.26 1whh s VAL 28 Ca 0.10 0.62 0.00 0.00 0.00 0.00 0.00 61.98 62.70 1whh s VAL 28 Cb 0.01 -4.34 0.00 0.00 0.00 0.00 0.00 36.38 32.05 1whh s VAL 28 CO 0.07 -1.10 0.00 0.61 0.00 0.00 0.00 175.10 174.68 1whh n GLY 29 N 5.31 1.55 2.97 4.51 0.00 0.24 -4.99 105.19 114.77 1whh n GLY 29 Ca 0.14 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.03 1whh n GLY 29 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1whh s ASP 30 N -2.00 0.42 0.51 1.61 -1.08 -1.20 -4.96 116.67 109.97 1whh s ASP 30 Ca 0.00 -0.30 -0.23 0.00 -0.52 0.00 0.00 52.55 51.50 1whh s ASP 30 Cb 0.00 0.02 -0.06 0.00 -1.46 0.00 0.00 42.92 41.42 1whh s ASP 30 CO 0.00 -0.12 1.40 -1.10 0.52 0.00 0.00 175.17 175.87 1whh s GLN 31 N -0.83 3.35 0.30 4.34 1.11 -1.26 -2.61 119.66 124.05 1whh s GLN 31 Ca -0.06 2.35 -0.08 0.00 0.01 0.00 0.00 55.36 57.58 1whh s GLN 31 Cb -0.06 -2.43 0.00 0.00 -1.01 0.00 0.00 33.01 29.52 1whh s GLN 31 CO -0.00 -1.07 0.48 0.14 0.01 0.00 0.00 175.29 174.85 1whh s VAL 32 N -1.24 0.00 -0.21 1.09 -7.23 0.21 -3.69 120.40 109.33 1whh s VAL 32 Ca 0.67 -1.50 -0.04 0.00 -1.81 0.00 0.00 61.98 59.30 1whh s VAL 32 Cb -0.43 -2.47 0.07 0.00 0.56 0.00 0.00 36.38 34.11 1whh s VAL 32 CO 0.53 0.00 0.09 -0.22 -0.31 0.00 0.00 175.10 175.19 1whh s LEU 33 N -3.13 0.62 -0.07 1.32 2.96 -0.39 -1.25 118.68 118.74 1whh s LEU 33 Ca 0.27 -0.86 -0.30 0.00 -0.22 0.00 0.00 54.13 53.02 1whh s LEU 33 Cb -0.00 -0.36 -0.02 0.00 0.50 0.00 0.00 46.19 46.31 1whh s LEU 33 CO 0.14 -0.37 1.12 -0.69 -1.32 0.00 0.00 176.35 175.23 1whh s VAL 34 N 2.06 4.47 -1.79 1.68 1.01 0.12 -1.12 120.40 126.83 1whh s VAL 34 Ca 0.04 1.77 0.00 0.00 0.00 0.00 0.00 61.98 63.79 1whh s VAL 34 Cb -0.16 -4.14 0.00 0.00 0.00 0.00 0.00 36.38 32.08 1whh s VAL 34 CO -0.16 0.01 0.00 0.00 0.00 0.00 0.00 175.10 174.94 1whh n ALA 35 N 5.05 -0.52 -2.61 5.51 0.00 -0.40 -1.60 120.51 125.94 1whh n ALA 35 Ca 0.10 0.21 -0.18 0.00 0.00 0.00 0.00 53.44 53.57 1whh n ALA 35 Cb 0.47 -2.00 -0.00 0.00 0.00 0.00 0.00 19.45 17.92 1whh n ALA 35 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1whh n GLY 36 N -0.74 -0.50 1.92 0.00 0.00 -1.20 -4.72 105.19 99.94 1whh n GLY 36 Ca -0.21 0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.84 1whh n GLY 36 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1whh n GLN 37 N -3.19 0.00 -1.95 1.61 6.02 -0.63 -5.05 117.38 114.20 1whh n GLN 37 Ca -0.17 0.00 -0.40 0.00 -0.01 0.00 0.00 57.00 56.42 1whh n GLN 37 Cb 0.64 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.87 1whh n GLN 37 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1whh s LYS 38 N -0.96 2.84 0.34 -1.09 1.02 -0.71 -4.81 119.74 116.37 1whh s LYS 38 Ca 0.00 1.07 -0.20 0.00 0.02 0.00 0.00 55.97 56.86 1whh s LYS 38 Cb 0.00 -4.34 -0.10 0.00 -0.52 0.00 0.00 37.83 32.87 1whh s LYS 38 CO 0.00 -2.45 0.84 -1.14 -0.92 0.00 0.00 175.35 171.67 1whh s GLN 39 N 6.65 4.22 0.00 1.68 0.74 -1.26 0.13 119.66 131.83 1whh s GLN 39 Ca 0.77 0.96 0.00 0.00 0.05 0.00 0.00 55.36 57.14 1whh s GLN 39 Cb -0.17 -2.50 0.00 0.00 1.10 0.00 0.00 33.01 31.44 1whh s GLN 39 CO 0.27 0.16 0.00 0.41 -0.55 0.00 0.00 175.29 175.58 1whh n GLY 40 N -0.10 1.01 2.98 2.59 0.00 -0.38 -4.72 105.19 106.57 1whh n GLY 40 Ca 0.03 -0.72 -0.17 0.00 0.00 0.00 0.00 46.02 45.16 1whh n GLY 40 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1whh s ILE 41 N -2.22 0.55 0.04 -0.61 1.09 -1.25 0.64 121.20 119.44 1whh s ILE 41 Ca 0.00 -0.28 -0.31 0.00 -1.10 0.00 0.00 60.65 58.96 1whh s ILE 41 Cb 0.00 -0.47 -0.06 0.00 -1.06 0.00 0.00 42.46 40.87 1whh s ILE 41 CO 0.00 0.16 1.38 -0.69 -0.10 0.00 0.00 174.94 175.69 1whh s VAL 42 N -0.07 3.61 -0.10 2.92 1.01 -1.07 -1.53 120.40 125.16 1whh s VAL 42 Ca 0.01 1.07 0.07 0.00 0.00 0.00 0.00 61.98 63.13 1whh s VAL 42 Cb -0.04 -3.69 -0.11 0.00 0.00 0.00 0.00 36.38 32.55 1whh s VAL 42 CO -0.00 0.03 -0.00 0.54 0.00 0.00 0.00 175.10 175.67 1whh n ARG 43 N 4.81 1.96 -3.57 2.72 5.12 -0.47 -0.59 116.66 126.63 1whh n ARG 43 Ca 0.12 0.01 -0.25 0.00 -1.93 0.00 0.00 57.85 55.81 1whh n ARG 43 Cb 0.43 -1.24 -0.16 0.00 -1.16 0.00 0.00 32.46 30.34 1whh n ARG 43 CO 0.00 0.00 0.00 0.12 -1.93 0.00 0.00 177.63 175.82 1whh s PHE 44 N -2.23 0.10 -0.14 -1.55 5.36 -1.15 -4.86 117.98 113.51 1whh s PHE 44 Ca -0.07 -0.29 -0.03 0.00 -0.96 0.00 0.00 56.93 55.58 1whh s PHE 44 Cb 0.03 -0.65 -0.03 0.00 -0.34 0.00 0.00 43.02 42.03 1whh s PHE 44 CO 0.36 -0.59 -0.05 -0.47 -1.46 0.00 0.00 175.22 173.02 1whh s TYR 45 N 2.18 3.00 0.00 10.12 5.04 -1.26 0.10 117.35 136.53 1whh s TYR 45 Ca 0.04 -0.25 0.00 0.00 -2.44 0.00 0.00 57.07 54.42 1whh s TYR 45 Cb -0.16 -1.90 0.00 0.00 0.35 0.00 0.00 41.96 40.25 1whh s TYR 45 CO -0.14 0.03 0.00 0.41 -1.34 0.00 0.00 175.55 174.51 1whh n GLY 46 N 3.26 -0.44 3.83 8.97 0.00 -1.05 -5.03 105.19 114.73 1whh n GLY 46 Ca -0.18 -0.41 -0.27 0.00 0.00 0.00 0.00 46.02 45.16 1whh n GLY 46 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1whh s LYS 47 N -1.54 3.04 0.50 1.61 1.02 -1.26 -1.55 119.74 121.55 1whh s LYS 47 Ca 0.00 -0.77 0.01 0.00 0.02 0.00 0.00 55.97 55.23 1whh s LYS 47 Cb 0.00 -2.74 0.01 0.00 -0.52 0.00 0.00 37.83 34.58 1whh s LYS 47 CO 0.00 0.51 0.08 0.25 -0.92 0.00 0.00 175.35 175.27 1whh n THR 48 N -0.27 0.00 -0.03 2.17 -2.24 -1.26 -4.94 114.28 107.70 1whh n THR 48 Ca -0.08 -2.26 -0.01 0.00 -2.27 0.00 0.00 64.05 59.43 1whh n THR 48 Cb 0.54 0.35 -0.07 0.00 -2.10 0.00 0.00 70.33 69.05 1whh n THR 48 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1whh n ASP 49 N -1.41 2.73 0.06 3.42 -0.08 -1.26 -4.58 116.55 115.43 1whh n ASP 49 Ca -0.16 0.00 -0.07 0.00 -1.51 0.00 0.00 54.79 53.04 1whh n ASP 49 Cb 0.61 0.98 0.08 0.00 2.34 0.00 0.00 41.12 45.13 1whh n ASP 49 CO 0.00 0.00 0.00 2.19 0.12 0.00 0.00 177.20 179.51 1whh h PHE 50 N 0.00 0.45 -3.07 -0.67 -5.15 -1.98 -3.45 116.94 103.08 1whh h PHE 50 Ca -0.16 -0.18 -0.13 0.00 -0.20 0.00 0.00 57.97 57.30 1whh h PHE 50 Cb 1.18 -0.08 -0.21 0.00 0.22 0.00 0.00 35.95 37.06 1whh h PHE 50 CO 0.00 0.89 -0.31 0.00 -2.00 0.00 0.00 178.31 176.88 1whh s ALA 51 N -3.75 -0.74 0.80 12.09 0.00 -1.26 -5.17 121.76 123.73 1whh s ALA 51 Ca -0.05 0.40 -0.12 0.00 0.00 0.00 0.00 51.96 52.19 1whh s ALA 51 Cb 0.11 -0.05 0.07 0.00 0.00 0.00 0.00 23.12 23.26 1whh s ALA 51 CO 0.82 -0.23 1.10 -1.25 0.00 0.00 0.00 175.76 176.20 1whh s PRO 52 N -1.01 2.03 0.02 0.00 0.04 -1.26 -4.15 135.00 130.66 1whh s PRO 52 Ca -0.11 0.59 0.00 0.00 0.04 0.00 0.00 61.00 61.52 1whh s PRO 52 Cb -0.05 -1.92 0.00 0.00 0.04 0.00 0.00 34.50 32.58 1whh s PRO 52 CO 0.03 -1.65 0.00 0.41 0.04 0.00 0.00 177.00 175.83 1whh n GLY 53 N -2.17 -1.70 3.62 0.56 0.00 -1.26 -4.94 105.19 99.30 1whh n GLY 53 Ca 0.07 -2.04 -0.36 0.00 0.00 0.00 0.00 46.02 43.69 1whh n GLY 53 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1whh s TYR 54 N 0.00 3.25 0.16 1.61 2.02 -1.26 -4.28 117.35 118.85 1whh s TYR 54 Ca 0.00 0.07 0.07 0.00 -0.37 0.00 0.00 57.07 56.84 1whh s TYR 54 Cb 0.00 -2.20 -0.04 0.00 -0.40 0.00 0.00 41.96 39.32 1whh s TYR 54 CO 0.00 0.03 -0.16 -1.58 -1.57 0.00 0.00 175.55 172.27 1whh s TRP 55 N 0.91 1.64 -0.19 2.71 0.52 -0.60 -4.36 118.94 119.57 1whh s TRP 55 Ca 0.06 -0.54 -0.02 0.00 0.02 0.00 0.00 56.10 55.61 1whh s TRP 55 Cb -0.13 -0.81 -0.01 0.00 -1.15 0.00 0.00 33.47 31.37 1whh s TRP 55 CO 0.03 0.28 -0.08 0.71 0.02 0.00 0.00 176.95 177.90 1whh s TYR 56 N -2.42 2.90 -1.41 -1.98 1.51 -1.23 -2.54 117.35 112.19 1whh s TYR 56 Ca 0.16 -0.93 -0.11 0.00 -1.01 0.00 0.00 57.07 55.18 1whh s TYR 56 Cb -0.04 -2.02 0.07 0.00 -0.11 0.00 0.00 41.96 39.87 1whh s TYR 56 CO 0.05 -0.48 2.21 0.41 -1.11 0.00 0.00 175.55 176.63 1whh n GLY 57 N 4.43 4.59 3.75 0.71 0.00 0.28 -3.75 105.19 115.20 1whh n GLY 57 Ca -0.18 -1.79 -0.41 0.00 0.00 0.00 0.00 46.02 43.64 1whh n GLY 57 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1whh s ILE 58 N 1.76 3.48 -0.28 -0.61 1.01 -0.96 -1.37 121.20 124.23 1whh s ILE 58 Ca 0.48 1.42 -0.02 0.00 0.00 0.00 0.00 60.65 62.52 1whh s ILE 58 Cb 0.13 -3.90 0.04 0.00 0.01 0.00 0.00 42.46 38.74 1whh s ILE 58 CO -0.05 0.31 -0.01 -0.70 0.00 0.00 0.00 174.94 174.48 1whh s GLU 59 N -1.12 2.65 1.01 2.79 -6.30 -0.58 -0.11 118.70 117.04 1whh s GLU 59 Ca 0.47 -1.12 -0.15 0.00 -2.50 0.00 0.00 54.97 51.68 1whh s GLU 59 Cb -0.32 -3.14 0.20 0.00 0.00 0.00 0.00 34.13 30.87 1whh s GLU 59 CO 0.40 -0.52 1.15 -0.51 0.02 0.00 0.00 175.26 175.80 1whh s LEU 60 N 1.31 1.66 -0.19 2.70 1.43 -0.55 -3.94 118.68 121.09 1whh s LEU 60 Ca -0.02 0.83 0.14 0.00 -1.03 0.00 0.00 54.13 54.04 1whh s LEU 60 Cb -0.18 -2.92 -0.21 0.00 0.03 0.00 0.00 46.19 42.90 1whh s LEU 60 CO -0.02 -3.12 0.02 -0.90 0.23 0.00 0.00 176.35 172.56 1whh n ASP 61 N -4.12 0.77 -4.79 2.29 5.75 -1.26 -4.83 116.55 110.35 1whh n ASP 61 Ca 0.09 -0.02 -0.24 0.00 -0.01 0.00 0.00 54.79 54.61 1whh n ASP 61 Cb 0.59 0.74 -0.05 0.00 -1.03 0.00 0.00 41.12 41.37 1whh n ASP 61 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1whh s GLN 62 N -2.45 2.85 -1.08 0.11 -2.07 -1.26 -5.01 119.66 110.75 1whh s GLN 62 Ca -0.13 -1.00 -0.25 0.00 -1.82 0.00 0.00 55.36 52.17 1whh s GLN 62 Cb 0.06 -2.56 -0.13 0.00 -1.09 0.00 0.00 33.01 29.28 1whh s GLN 62 CO 0.71 0.44 2.04 -1.25 -1.32 0.00 0.00 175.29 175.91 1whh s PRO 63 N -3.46 1.98 -0.15 9.60 0.04 -1.26 -4.34 135.00 137.41 1whh s PRO 63 Ca 0.32 -0.65 0.10 0.00 0.04 0.00 0.00 61.00 60.80 1whh s PRO 63 Cb -0.09 -5.09 0.24 0.00 0.04 0.00 0.00 34.50 29.61 1whh s PRO 63 CO 0.24 -4.45 1.23 -2.37 0.04 0.00 0.00 177.00 171.68 1whh n THR 64 N 8.32 0.12 0.00 1.26 5.66 -0.06 -5.01 114.28 124.56 1whh n THR 64 Ca 0.43 -0.74 0.00 0.00 -3.05 0.00 0.00 64.05 60.69 1whh n THR 64 Cb 0.46 0.81 0.00 0.00 -1.55 0.00 0.00 70.33 70.05 1whh n THR 64 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1whh n GLY 65 N -0.57 0.75 2.05 1.09 0.00 0.28 -4.90 105.19 103.88 1whh n GLY 65 Ca -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 46.02 45.59 1whh n GLY 65 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1whh n LYS 66 N 0.00 0.00 -4.07 1.61 5.02 -0.71 -4.82 118.16 115.18 1whh n LYS 66 Ca 0.00 0.00 -0.23 0.00 -2.02 0.00 0.00 58.31 56.06 1whh n LYS 66 Cb 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 35.03 34.95 1whh n LYS 66 CO 0.00 0.00 0.00 -3.38 -0.52 0.00 0.00 177.40 173.50 1whh s HIS 67 N -2.00 2.75 -0.53 2.13 -3.43 -1.13 -4.73 115.29 108.35 1whh s HIS 67 Ca 0.00 -0.35 0.00 0.00 -0.80 0.00 0.00 55.06 53.91 1whh s HIS 67 Cb 0.00 -1.62 0.47 0.00 -1.43 0.00 0.00 32.58 30.00 1whh s HIS 67 CO 0.00 0.34 1.96 -3.47 -2.00 0.00 0.00 174.74 171.57 1whh n ASP 68 N -1.16 6.13 0.00 7.38 2.03 -1.26 -3.11 116.55 126.56 1whh n ASP 68 Ca -0.03 -3.56 0.00 0.00 0.52 0.00 0.00 54.79 51.71 1whh n ASP 68 Cb 0.61 -0.93 0.00 0.00 -0.72 0.00 0.00 41.12 40.08 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1whh n GLY 69 N -0.76 2.89 3.49 0.27 0.00 -1.26 -4.54 105.19 105.28 1whh n GLY 69 Ca 0.55 -0.15 -0.32 0.00 0.00 0.00 0.00 46.02 46.09 1whh n GLY 69 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whh s SER 70 N 0.66 4.07 -0.20 1.61 1.04 -1.26 -2.36 113.70 117.26 1whh s SER 70 Ca 0.00 -0.24 -0.01 0.00 0.48 0.00 0.00 55.95 56.17 1whh s SER 70 Cb 0.00 -0.83 0.06 0.00 0.10 0.00 0.00 66.02 65.35 1whh s SER 70 CO 0.00 0.31 -0.01 -0.69 0.98 0.00 0.00 173.24 173.84 1whh s VAL 71 N -0.82 0.91 -1.66 5.02 1.01 0.21 -4.78 120.40 120.29 1whh s VAL 71 Ca 0.13 -0.74 -0.01 0.00 0.00 0.00 0.00 61.98 61.36 1whh s VAL 71 Cb -0.11 -1.28 0.00 0.00 0.00 0.00 0.00 36.38 34.99 1whh s VAL 71 CO 0.03 -0.10 0.10 0.49 0.00 0.00 0.00 175.10 175.61 1whh n PHE 72 N 4.91 -1.10 0.00 5.22 3.72 -1.26 -1.58 117.46 127.37 1whh n PHE 72 Ca -0.10 0.09 0.00 0.00 -0.05 0.00 0.00 57.45 57.38 1whh n PHE 72 Cb 0.46 -3.92 0.00 0.00 -0.94 0.00 0.00 39.48 35.08 1whh n PHE 72 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1whh n GLY 73 N -1.10 3.09 3.74 1.37 0.00 -1.26 -5.04 105.19 105.98 1whh n GLY 73 Ca -0.21 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.39 1whh n GLY 73 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1whh s VAL 74 N -2.83 3.90 -0.01 1.61 1.01 -0.61 -5.03 120.40 118.43 1whh s VAL 74 Ca 0.00 1.61 0.01 0.00 0.00 0.00 0.00 61.98 63.61 1whh s VAL 74 Cb 0.00 -4.03 -0.04 0.00 0.00 0.00 0.00 36.38 32.31 1whh s VAL 74 CO 0.00 0.27 0.00 -0.60 0.00 0.00 0.00 175.10 174.77 1whh s ARG 75 N -0.26 2.81 0.00 2.72 3.52 -1.26 0.68 118.95 127.15 1whh s ARG 75 Ca 0.50 -0.59 0.00 0.00 -0.13 0.00 0.00 55.73 55.50 1whh s ARG 75 Cb -0.29 -2.68 0.00 0.00 -1.56 0.00 0.00 34.95 30.42 1whh s ARG 75 CO 0.34 0.63 0.00 0.66 -0.81 0.00 0.00 175.30 176.12 1whh n TYR 76 N 1.43 0.00 -3.83 5.12 4.02 -0.99 -5.00 117.16 117.91 1whh n TYR 76 Ca -0.15 0.00 -0.07 0.00 -0.01 0.00 0.00 57.90 57.68 1whh n TYR 76 Cb 0.53 0.03 0.02 0.00 -0.02 0.00 0.00 39.34 39.90 1whh n TYR 76 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 176.86 175.26 1whh s PHE 77 N -1.90 0.07 -0.37 -0.72 -0.71 -1.25 -4.85 117.98 108.25 1whh s PHE 77 Ca 0.00 -0.63 -0.14 0.00 -1.04 0.00 0.00 56.93 55.12 1whh s PHE 77 Cb 0.00 0.78 -0.00 0.00 -1.21 0.00 0.00 43.02 42.59 1whh s PHE 77 CO 0.00 -1.31 0.28 0.95 -1.34 0.00 0.00 175.22 173.80 1whh s THR 78 N -2.44 5.26 0.02 -4.49 -4.23 -1.26 -4.56 115.64 103.95 1whh s THR 78 Ca 0.17 -0.37 -0.04 0.00 -1.18 0.00 0.00 61.69 60.27 1whh s THR 78 Cb -0.04 -3.82 -0.01 0.00 1.34 0.00 0.00 72.50 69.97 1whh s THR 78 CO 0.09 -0.14 0.07 0.00 -0.54 0.00 0.00 174.62 174.09 1whh s ALA 80 N -2.08 0.63 0.01 0.00 0.00 -1.26 -4.45 121.76 114.61 1whh s ALA 80 Ca -0.10 -0.20 -0.33 0.00 0.00 0.00 0.00 51.96 51.34 1whh s ALA 80 Cb -0.04 -3.18 -0.11 0.00 0.00 0.00 0.00 23.12 19.78 1whh s ALA 80 CO -0.02 -3.07 1.85 -2.30 0.00 0.00 0.00 175.76 172.22 1whh n PRO 81 N -4.36 2.42 -3.22 0.00 -0.02 -1.26 -2.38 135.00 126.18 1whh n PRO 81 Ca 0.05 0.89 -0.15 0.00 -2.02 0.00 0.00 63.50 62.27 1whh n PRO 81 Cb 0.56 -2.75 0.08 0.00 -0.02 0.00 0.00 33.50 31.36 1whh n PRO 81 CO 0.00 0.00 0.00 -2.13 1.98 0.00 0.00 175.50 175.35 1whh n ARG 82 N 6.16 -5.11 0.00 -0.52 0.63 -1.25 -4.70 116.66 111.88 1whh n ARG 82 Ca 0.20 0.75 0.00 0.00 -0.92 0.00 0.00 57.85 57.89 1whh n ARG 82 Cb 0.33 -5.44 0.00 0.00 0.45 0.00 0.00 32.46 27.80 1whh n ARG 82 CO 0.00 0.00 0.00 0.72 -2.51 0.00 0.00 177.63 175.84 1whh n HIS 83 N -3.62 -0.03 -2.07 -0.14 8.25 -1.00 0.10 115.22 116.71 1whh n HIS 83 Ca -0.22 0.00 -0.40 0.00 -0.26 0.00 0.00 57.72 56.85 1whh n HIS 83 Cb 0.64 0.12 -0.01 0.00 1.12 0.00 0.00 29.99 31.86 1whh n HIS 83 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1whh s GLY 84 N -4.97 2.93 -0.11 -1.41 0.00 -1.18 -1.49 107.32 101.09 1whh s GLY 84 Ca 0.00 1.23 -0.06 0.00 0.00 0.00 0.00 44.72 45.89 1whh s GLY 84 CO 0.00 1.82 0.26 -1.34 0.00 0.00 0.00 173.10 173.84 1whh s VAL 85 N -1.25 -0.08 -0.30 1.40 -7.23 0.85 -1.74 120.40 112.05 1whh s VAL 85 Ca 0.56 0.16 -0.07 0.00 -1.81 0.00 0.00 61.98 60.81 1whh s VAL 85 Cb -0.38 -0.41 0.01 0.00 0.56 0.00 0.00 36.38 36.16 1whh s VAL 85 CO 0.49 0.06 0.08 -0.36 -0.31 0.00 0.00 175.10 175.07 1whh s PHE 86 N 1.39 3.15 0.02 2.82 0.08 -1.25 -2.27 117.98 121.91 1whh s PHE 86 Ca -0.08 -0.95 0.02 0.00 0.12 0.00 0.00 56.93 56.03 1whh s PHE 86 Cb -0.10 -2.26 -0.02 0.00 -0.57 0.00 0.00 43.02 40.07 1whh s PHE 86 CO -0.09 -0.57 -0.06 0.00 -0.10 0.00 0.00 175.22 174.40 1whh s ALA 87 N 1.51 0.45 0.44 5.36 0.00 -1.25 -4.91 121.76 123.36 1whh s ALA 87 Ca 0.03 -0.55 -0.25 0.00 0.00 0.00 0.00 51.96 51.18 1whh s ALA 87 Cb -0.17 0.01 -0.09 0.00 0.00 0.00 0.00 23.12 22.87 1whh s ALA 87 CO 0.03 -0.00 1.32 -2.30 0.00 0.00 0.00 175.76 174.80 1whh n PRO 88 N 1.98 2.00 -0.19 0.00 -0.02 -1.26 -3.48 135.00 134.02 1whh n PRO 88 Ca -0.20 0.71 -0.02 0.00 -2.02 0.00 0.00 63.50 61.97 1whh n PRO 88 Cb 0.56 -2.46 0.04 0.00 -0.02 0.00 0.00 33.50 31.62 1whh n PRO 88 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1whh h ALA 89 N 2.10 0.30 -0.19 3.55 0.00 -1.89 1.44 119.26 124.57 1whh h ALA 89 Ca -0.49 0.21 0.05 0.00 0.00 0.00 0.00 54.91 54.69 1whh h ALA 89 Cb 1.29 0.50 -0.01 0.00 0.00 0.00 0.00 17.79 19.57 1whh h ALA 89 CO 0.60 -0.48 0.25 0.77 0.00 0.00 0.00 179.25 180.40 1whh h SER 90 N -0.04 0.00 0.78 0.00 0.02 -1.93 0.88 113.55 113.26 1whh h SER 90 Ca 0.27 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.22 1whh h SER 90 Cb 0.45 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.99 1whh h SER 90 CO -0.61 0.00 -0.70 0.54 -1.14 0.00 0.00 176.83 174.93 1whh n ARG 91 N -3.60 0.29 -4.14 3.45 1.74 0.47 -4.90 116.66 109.97 1whh n ARG 91 Ca 0.02 0.07 -0.23 0.00 -0.77 0.00 0.00 57.85 56.93 1whh n ARG 91 Cb 0.37 -1.67 -0.05 0.00 -1.02 0.00 0.00 32.46 30.09 1whh n ARG 91 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 1whh s ILE 92 N -3.17 4.28 0.39 0.55 1.01 0.31 -1.28 121.20 123.30 1whh s ILE 92 Ca 0.06 -1.38 0.04 0.00 0.00 0.00 0.00 60.65 59.36 1whh s ILE 92 Cb 0.14 -3.27 -0.03 0.00 0.01 0.00 0.00 42.46 39.31 1whh s ILE 92 CO 0.73 -0.27 0.12 -1.10 0.00 0.00 0.00 174.94 174.42 1whh s GLN 93 N -3.57 1.87 0.19 2.79 -0.21 -0.28 -4.86 119.66 115.60 1whh s GLN 93 Ca 0.32 -2.13 0.11 0.00 0.02 0.00 0.00 55.36 53.67 1whh s GLN 93 Cb -0.08 -0.60 -0.04 0.00 1.00 0.00 0.00 33.01 33.28 1whh s GLN 93 CO 0.23 -0.44 -0.19 1.03 -2.12 0.00 0.00 175.29 173.80 1whh s ARG 94 N -3.74 1.70 -0.01 2.91 1.81 -1.26 -1.26 118.95 119.09 1whh s ARG 94 Ca 0.26 -1.44 0.00 0.00 -1.72 0.00 0.00 55.73 52.83 1whh s ARG 94 Cb 0.03 -1.95 -0.00 0.00 -0.45 0.00 0.00 34.95 32.58 1whh s ARG 94 CO 0.15 0.41 -0.01 -0.89 -0.68 0.00 0.00 175.30 174.28 1whh n ILE 95 N 0.20 0.03 -1.80 1.52 5.41 -1.24 -4.86 119.36 118.62 1whh n ILE 95 Ca -0.12 -0.01 -0.29 0.00 1.00 0.00 0.00 62.75 63.33 1whh n ILE 95 Cb 0.56 -0.63 -0.04 0.00 -0.71 0.00 0.00 39.64 38.81 1whh n ILE 95 CO 0.00 0.00 0.00 -0.83 0.00 0.00 0.00 176.55 175.72 1whh s GLY 96 N -4.16 -0.23 0.66 7.39 0.00 -1.26 -4.94 107.32 104.77 1whh s GLY 96 Ca -0.01 -0.72 -0.05 0.00 0.00 0.00 0.00 44.72 43.94 1whh s GLY 96 CO 0.01 3.83 0.96 -1.35 0.00 0.00 0.00 173.10 176.55 1whh s SER 97 N 9.87 5.00 0.00 1.64 1.04 -1.26 -5.07 113.70 124.92 1whh s SER 97 Ca 0.82 0.41 0.00 0.00 0.48 0.00 0.00 55.95 57.66 1whh s SER 97 Cb -0.12 -1.15 0.00 0.00 0.10 0.00 0.00 66.02 64.85 1whh s SER 97 CO 0.14 -1.44 0.00 0.61 0.98 0.00 0.00 173.24 173.52 1whh n GLY 98 N -2.77 -0.70 3.64 7.32 0.00 -1.26 -5.13 105.19 106.28 1whh n GLY 98 Ca 0.07 -1.03 -0.48 0.00 0.00 0.00 0.00 46.02 44.58 1whh n GLY 98 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1whh n PRO 99 N -0.19 1.72 -3.64 1.61 -0.02 -1.26 -4.96 135.00 128.25 1whh n PRO 99 Ca 0.00 0.62 -0.37 0.00 -2.02 0.00 0.00 63.50 61.73 1whh n PRO 99 Cb 0.00 -2.31 -0.07 0.00 -0.02 0.00 0.00 33.50 31.11 1whh n PRO 99 CO 0.00 0.00 0.00 -1.12 1.98 0.00 0.00 175.50 176.36 1whh s SER 100 N 0.61 6.51 -0.02 2.55 0.01 -1.26 -5.09 113.70 117.01 1whh s SER 100 Ca 0.79 0.60 0.03 0.00 1.31 0.00 0.00 55.95 58.69 1whh s SER 100 Cb -0.78 -2.16 -0.00 0.00 0.21 0.00 0.00 66.02 63.28 1whh s SER 100 CO 0.44 0.26 -0.12 -0.44 0.41 0.00 0.00 173.24 173.78 1whh s SER 101 N -0.41 1.52 0.00 2.44 0.01 -1.26 -5.36 113.70 110.64 1whh s SER 101 Ca 0.17 -0.24 0.00 0.00 1.31 0.00 0.00 55.95 57.20 1whh s SER 101 Cb -0.14 -0.32 0.00 0.00 0.21 0.00 0.00 66.02 65.77 1whh s SER 101 CO 0.06 0.12 0.00 0.61 0.41 0.00 0.00 173.24 174.44