#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whh s SER 2 N 0.00 7.32 0.01 1.61 1.04 -1.26 -4.94 113.70 117.48 1whh s SER 2 Ca 0.00 1.57 0.00 0.00 0.48 0.00 0.00 55.95 58.00 1whh s SER 2 Cb 0.00 -2.51 0.00 0.00 0.10 0.00 0.00 66.02 63.61 1whh s SER 2 CO 0.00 -0.01 0.00 -1.54 0.98 0.00 0.00 173.24 172.67 1whh n SER 3 N 2.79 0.14 -4.17 7.02 3.41 -1.26 -4.97 113.62 116.58 1whh n SER 3 Ca -0.01 0.02 -0.38 0.00 -0.26 0.00 0.00 58.87 58.24 1whh n SER 3 Cb 0.50 -0.04 -0.10 0.00 -0.26 0.00 0.00 64.21 64.30 1whh n SER 3 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1whh s GLY 4 N -4.87 2.00 -0.11 5.00 0.00 -1.26 -4.79 107.32 103.29 1whh s GLY 4 Ca 0.00 -2.49 0.04 0.00 0.00 0.00 0.00 44.72 42.28 1whh s GLY 4 CO 0.00 1.04 0.88 -1.14 0.00 0.00 0.00 173.10 173.89 1whh n SER 5 N 4.74 -0.76 0.04 1.64 3.41 -1.26 -5.02 113.62 116.40 1whh n SER 5 Ca -0.05 -1.49 -0.03 0.00 -0.26 0.00 0.00 58.87 57.04 1whh n SER 5 Cb 0.41 0.30 -0.01 0.00 -0.26 0.00 0.00 64.21 64.65 1whh n SER 5 CO 0.00 0.00 0.00 -1.28 -0.16 0.00 0.00 175.04 173.60 1whh h SER 6 N 0.31 -0.16 0.00 4.04 0.87 -2.02 -3.49 113.55 113.10 1whh h SER 6 Ca -0.31 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.25 1whh h SER 6 Cb 1.12 0.04 0.00 0.00 -0.44 0.00 0.00 62.40 63.12 1whh h SER 6 CO -0.15 0.27 0.00 0.61 -0.53 0.00 0.00 176.83 177.03 1whh n GLY 7 N 1.28 1.77 3.12 5.77 0.00 -1.26 -4.79 105.19 111.08 1whh n GLY 7 Ca -0.02 -0.64 -0.12 0.00 0.00 0.00 0.00 46.02 45.24 1whh n GLY 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1whh s LYS 8 N 0.00 0.25 -0.29 1.61 -0.14 -1.26 -5.12 119.74 114.79 1whh s LYS 8 Ca 0.00 0.67 0.06 0.00 -1.36 0.00 0.00 55.97 55.34 1whh s LYS 8 Cb 0.00 -0.05 0.20 0.00 -1.68 0.00 0.00 37.83 36.30 1whh s LYS 8 CO 0.00 -0.19 0.59 -1.54 -0.76 0.00 0.00 175.35 173.45 1whh s SER 9 N 1.58 -1.64 -0.42 2.83 1.04 -1.26 -5.12 113.70 110.71 1whh s SER 9 Ca -0.07 0.17 -0.28 0.00 0.48 0.00 0.00 55.95 56.25 1whh s SER 9 Cb -0.10 2.04 -0.02 0.00 0.10 0.00 0.00 66.02 68.03 1whh s SER 9 CO -0.10 -0.30 1.86 -2.16 0.98 0.00 0.00 173.24 173.52 1whh s PRO 10 N 2.81 3.05 -0.44 4.02 0.04 -1.26 -4.86 135.00 138.35 1whh s PRO 10 Ca 0.10 1.19 0.04 0.00 0.04 0.00 0.00 61.00 62.37 1whh s PRO 10 Cb -0.10 -4.28 0.43 0.00 0.04 0.00 0.00 34.50 30.60 1whh s PRO 10 CO -0.26 -2.20 1.35 0.45 0.04 0.00 0.00 177.00 176.38 1whh n SER 11 N 11.37 5.47 -3.13 6.66 2.88 -1.26 -4.86 113.62 130.75 1whh n SER 11 Ca 0.23 -3.75 0.01 0.00 -1.33 0.00 0.00 58.87 54.02 1whh n SER 11 Cb 0.49 -0.53 -0.01 0.00 -0.75 0.00 0.00 64.21 63.41 1whh n SER 11 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1whh s SER 12 N -3.10 -1.39 -0.40 -3.46 0.15 -1.26 -5.11 113.70 99.13 1whh s SER 12 Ca 0.52 -0.76 -0.34 0.00 0.70 0.00 0.00 55.95 56.07 1whh s SER 12 Cb 0.42 1.78 -0.12 0.00 -1.71 0.00 0.00 66.02 66.39 1whh s SER 12 CO -0.09 -0.15 2.24 -2.65 1.20 0.00 0.00 173.24 173.79 1whh n PRO 13 N 4.25 1.02 0.00 5.44 -0.02 -1.26 -4.58 135.00 139.84 1whh n PRO 13 Ca 0.11 0.25 0.00 0.00 -2.02 0.00 0.00 63.50 61.84 1whh n PRO 13 Cb 0.58 -2.49 0.00 0.00 -0.02 0.00 0.00 33.50 31.57 1whh n PRO 13 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1whh n SER 14 N 10.40 0.00 0.00 2.55 2.88 -1.26 -5.05 113.62 123.14 1whh n SER 14 Ca 0.42 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.96 1whh n SER 14 Cb 0.24 0.08 0.00 0.00 -0.75 0.00 0.00 64.21 63.78 1whh n SER 14 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1whh n LEU 15 N -2.05 0.00 -4.42 2.46 4.32 -1.26 -4.93 117.00 111.11 1whh n LEU 15 Ca 0.00 0.00 -0.45 0.00 -0.02 0.00 0.00 56.01 55.54 1whh n LEU 15 Cb 0.00 -0.02 -0.01 0.00 -1.62 0.00 0.00 43.42 41.77 1whh n LEU 15 CO 0.00 -0.12 1.02 -0.83 -1.22 0.00 0.00 177.39 176.24 1whh s GLY 16 N -2.12 2.39 0.00 -0.72 0.00 -1.26 -5.02 107.32 100.59 1whh s GLY 16 Ca 0.00 -3.21 0.00 0.00 0.00 0.00 0.00 44.72 41.51 1whh s GLY 16 CO 0.00 1.82 0.00 -1.26 0.00 0.00 0.00 173.10 173.66 1whh n SER 17 N 5.32 -1.62 -1.86 1.64 2.88 -1.26 -4.98 113.62 113.74 1whh n SER 17 Ca 0.27 0.00 -0.01 0.00 -1.33 0.00 0.00 58.87 57.80 1whh n SER 17 Cb 0.45 0.00 0.06 0.00 -0.75 0.00 0.00 64.21 63.97 1whh n SER 17 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1whh n LEU 18 N 0.00 1.99 -0.27 2.46 4.32 -1.26 -4.86 117.00 119.39 1whh n LEU 18 Ca 0.00 -3.01 0.00 0.00 -0.02 0.00 0.00 56.01 52.98 1whh n LEU 18 Cb 0.00 0.02 0.21 0.00 -1.62 0.00 0.00 43.42 42.03 1whh n LEU 18 CO 0.00 1.04 1.26 -0.61 -1.22 0.00 0.00 177.39 177.85 1whh h GLN 19 N 1.68 1.08 -4.80 3.23 -0.00 -2.02 -3.43 115.11 110.85 1whh h GLN 19 Ca -0.08 -0.07 -0.36 0.00 -0.00 0.00 0.00 58.65 58.14 1whh h GLN 19 Cb 1.50 -0.24 -0.25 0.00 0.00 0.00 0.00 27.48 28.49 1whh h GLN 19 CO 0.20 0.72 -0.76 -0.65 0.00 0.00 0.00 178.83 178.33 1whh s GLN 20 N -5.93 0.67 -0.40 1.69 -0.21 -1.26 -5.05 119.66 109.17 1whh s GLN 20 Ca -0.12 -0.60 0.04 0.00 0.02 0.00 0.00 55.36 54.71 1whh s GLN 20 Cb 0.18 -0.59 0.46 0.00 1.00 0.00 0.00 33.01 34.05 1whh s GLN 20 CO 0.79 0.14 1.44 2.89 -2.12 0.00 0.00 175.29 178.44 1whh n ARG 21 N 2.06 3.33 -3.57 2.91 1.85 -1.26 -5.02 116.66 116.96 1whh n ARG 21 Ca -0.18 -3.90 -0.24 0.00 -1.00 0.00 0.00 57.85 52.53 1whh n ARG 21 Cb 0.56 -2.28 0.02 0.00 -1.05 0.00 0.00 32.46 29.70 1whh n ARG 21 CO 0.00 0.00 0.00 -1.21 -0.01 0.00 0.00 177.63 176.41 1whh s GLU 22 N -3.67 2.29 0.00 2.89 2.02 -1.26 -5.08 118.70 115.89 1whh s GLU 22 Ca 0.55 -1.86 0.00 0.00 0.02 0.00 0.00 54.97 53.68 1whh s GLU 22 Cb 0.44 -2.31 0.00 0.00 0.10 0.00 0.00 34.13 32.36 1whh s GLU 22 CO 0.02 -0.68 0.00 0.41 0.02 0.00 0.00 175.26 175.03 1whh n GLY 23 N -1.92 -0.23 3.51 -1.39 0.00 -1.26 -5.13 105.19 98.77 1whh n GLY 23 Ca 0.05 0.45 -0.34 0.00 0.00 0.00 0.00 46.02 46.18 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 -1.00 3.02 0.21 4.61 0.00 -1.26 -5.00 121.76 122.34 1whh s ALA 24 Ca 0.00 -0.82 -0.01 0.00 0.00 0.00 0.00 51.96 51.13 1whh s ALA 24 Cb 0.00 -1.54 0.17 0.00 0.00 0.00 0.00 23.12 21.75 1whh s ALA 24 CO 0.00 0.25 1.54 -0.22 0.00 0.00 0.00 175.76 177.34 1whh h LYS 25 N 6.56 0.50 0.00 0.00 3.64 -1.96 -3.46 116.57 121.84 1whh h LYS 25 Ca -0.33 -0.30 -0.34 0.00 -1.27 0.00 0.00 60.65 58.41 1whh h LYS 25 Cb 1.19 0.03 -0.09 0.00 -0.41 0.00 0.00 32.23 32.95 1whh h LYS 25 CO 0.62 0.89 -0.33 0.00 -2.27 0.00 0.00 179.45 178.37 1whh n ALA 26 N -2.51 0.49 -2.88 5.00 0.00 -1.26 -4.94 120.51 114.42 1whh n ALA 26 Ca -0.03 -1.38 -0.12 0.00 0.00 0.00 0.00 53.44 51.92 1whh n ALA 26 Cb 0.58 1.09 -0.06 0.00 0.00 0.00 0.00 19.45 21.06 1whh n ALA 26 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1whh s GLU 27 N -2.97 1.63 -0.35 0.00 2.02 -1.26 -5.11 118.70 112.65 1whh s GLU 27 Ca 0.26 -1.53 -0.29 0.00 0.02 0.00 0.00 54.97 53.44 1whh s GLU 27 Cb 0.01 0.42 -0.01 0.00 0.10 0.00 0.00 34.13 34.66 1whh s GLU 27 CO 0.18 -0.65 1.63 0.08 0.02 0.00 0.00 175.26 176.52 1whh s VAL 28 N -3.66 3.66 0.00 2.63 1.01 -1.26 -3.35 120.40 119.43 1whh s VAL 28 Ca 0.29 0.67 0.00 0.00 0.00 0.00 0.00 61.98 62.94 1whh s VAL 28 Cb 0.01 -3.87 0.00 0.00 0.00 0.00 0.00 36.38 32.52 1whh s VAL 28 CO 0.14 -0.54 0.00 0.61 0.00 0.00 0.00 175.10 175.31 1whh n GLY 29 N 5.24 1.38 3.24 4.51 0.00 -0.95 -5.00 105.19 113.61 1whh n GLY 29 Ca 0.20 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.10 1whh n GLY 29 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1whh s ASP 30 N -2.00 -0.39 0.23 1.61 1.01 -1.21 -4.98 116.67 110.93 1whh s ASP 30 Ca 0.00 0.74 -0.31 0.00 0.71 0.00 0.00 52.55 53.69 1whh s ASP 30 Cb 0.00 0.72 -0.11 0.00 1.01 0.00 0.00 42.92 44.55 1whh s ASP 30 CO 0.00 -0.14 1.56 -1.10 0.21 0.00 0.00 175.17 175.70 1whh s GLN 31 N 0.42 4.19 0.39 8.23 -0.21 -1.26 -2.85 119.66 128.57 1whh s GLN 31 Ca -0.02 2.44 0.05 0.00 0.02 0.00 0.00 55.36 57.85 1whh s GLN 31 Cb -0.04 -3.09 -0.02 0.00 1.00 0.00 0.00 33.01 30.86 1whh s GLN 31 CO -0.02 -0.58 0.18 0.14 -2.12 0.00 0.00 175.29 172.89 1whh s VAL 32 N 0.50 0.39 -0.28 1.09 -7.23 0.15 -2.24 120.40 112.78 1whh s VAL 32 Ca 0.66 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.79 1whh s VAL 32 Cb -0.45 -2.37 0.10 0.00 0.56 0.00 0.00 36.38 34.22 1whh s VAL 32 CO 0.39 0.00 0.13 -0.22 -0.31 0.00 0.00 175.10 175.09 1whh s LEU 33 N -3.55 0.50 0.03 1.32 2.96 0.17 -1.61 118.68 118.50 1whh s LEU 33 Ca 0.28 -1.20 -0.30 0.00 -0.22 0.00 0.00 54.13 52.69 1whh s LEU 33 Cb 0.02 -0.32 -0.06 0.00 0.50 0.00 0.00 46.19 46.34 1whh s LEU 33 CO 0.18 -0.43 1.29 -0.69 -1.32 0.00 0.00 176.35 175.38 1whh s VAL 34 N 2.11 3.86 -1.77 1.68 1.01 0.11 -0.13 120.40 127.28 1whh s VAL 34 Ca 0.08 1.29 0.00 0.00 0.00 0.00 0.00 61.98 63.35 1whh s VAL 34 Cb -0.16 -3.83 0.00 0.00 0.00 0.00 0.00 36.38 32.39 1whh s VAL 34 CO -0.34 0.05 0.00 0.00 0.00 0.00 0.00 175.10 174.82 1whh n ALA 35 N 4.59 -0.49 -2.23 5.51 0.00 -0.49 -1.48 120.51 125.93 1whh n ALA 35 Ca 0.11 0.22 -0.17 0.00 0.00 0.00 0.00 53.44 53.60 1whh n ALA 35 Cb 0.45 -1.94 -0.02 0.00 0.00 0.00 0.00 19.45 17.94 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 -0.67 -0.07 1.37 0.00 0.00 -1.14 -4.73 105.19 99.94 1whh n GLY 36 Ca -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.75 0.00 -2.06 1.61 6.02 -0.55 -5.05 117.38 114.60 1whh n GLN 37 Ca -0.19 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.37 1whh n GLN 37 Cb 0.63 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 -0.72 3.53 -0.12 -1.09 1.02 -0.88 -4.82 119.74 116.66 1whh s LYS 38 Ca 0.00 1.49 -0.17 0.00 0.02 0.00 0.00 55.97 57.31 1whh s LYS 38 Cb 0.00 -4.13 -0.04 0.00 -0.52 0.00 0.00 37.83 33.14 1whh s LYS 38 CO 0.00 -1.62 0.43 -1.14 -0.92 0.00 0.00 175.35 172.10 1whh s GLN 39 N 5.23 4.30 0.04 1.68 0.74 -1.26 0.07 119.66 130.46 1whh s GLN 39 Ca 0.76 0.36 -0.01 0.00 0.05 0.00 0.00 55.36 56.52 1whh s GLN 39 Cb -0.23 -3.42 0.00 0.00 1.10 0.00 0.00 33.01 30.46 1whh s GLN 39 CO 0.32 0.20 0.06 0.41 -0.55 0.00 0.00 175.29 175.73 1whh n GLY 40 N 3.23 2.69 3.16 2.59 0.00 -0.63 -4.76 105.19 111.47 1whh n GLY 40 Ca -0.09 -1.29 -0.29 0.00 0.00 0.00 0.00 46.02 44.35 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 -2.60 1.70 0.15 -0.61 1.01 -1.26 0.32 121.20 119.91 1whh s ILE 41 Ca 0.03 -0.83 -0.32 0.00 0.00 0.00 0.00 60.65 59.53 1whh s ILE 41 Cb -0.00 -1.48 -0.11 0.00 0.01 0.00 0.00 42.46 40.88 1whh s ILE 41 CO 0.02 0.48 1.79 0.52 0.00 0.00 0.00 174.94 177.75 1whh n VAL 42 N 3.43 0.24 -0.05 2.92 0.31 -1.13 -2.61 118.33 121.42 1whh n VAL 42 Ca -0.20 -0.04 -0.09 0.00 -0.01 0.00 0.00 64.34 64.01 1whh n VAL 42 Cb 0.52 -2.05 -0.05 0.00 -0.91 0.00 0.00 33.84 31.36 1whh n VAL 42 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 1whh n ARG 43 N 5.03 0.26 -3.66 5.55 5.12 -1.10 -2.25 116.66 125.61 1whh n ARG 43 Ca 0.17 0.07 -0.25 0.00 -1.93 0.00 0.00 57.85 55.92 1whh n ARG 43 Cb 0.36 -1.13 -0.17 0.00 -1.16 0.00 0.00 32.46 30.35 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 -2.21 0.35 -0.07 -1.55 2.19 -1.20 -4.91 117.98 110.58 1whh s PHE 44 Ca -0.15 -0.26 0.02 0.00 0.33 0.00 0.00 56.93 56.88 1whh s PHE 44 Cb 0.04 -0.71 -0.03 0.00 -1.31 0.00 0.00 43.02 41.02 1whh s PHE 44 CO 0.23 -0.44 -0.12 -0.47 1.83 0.00 0.00 175.22 176.26 1whh s TYR 45 N 2.08 2.78 -5.00 10.12 5.04 -1.26 0.78 117.35 131.90 1whh s TYR 45 Ca 0.02 -0.17 0.00 0.00 -2.44 0.00 0.00 57.07 54.48 1whh s TYR 45 Cb -0.15 -1.68 0.00 0.00 0.35 0.00 0.00 41.96 40.48 1whh s TYR 45 CO -0.07 0.17 0.00 0.41 -1.34 0.00 0.00 175.55 174.72 1whh n GLY 46 N 2.46 -0.49 3.80 8.97 0.00 -1.18 -5.03 105.19 113.72 1whh n GLY 46 Ca -0.17 -1.47 -0.35 0.00 0.00 0.00 0.00 46.02 44.02 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 -2.00 4.27 0.43 1.61 1.02 -1.26 -2.49 119.74 121.31 1whh s LYS 47 Ca 0.00 1.31 0.06 0.00 0.02 0.00 0.00 55.97 57.36 1whh s LYS 47 Cb 0.00 -2.44 -0.06 0.00 -0.52 0.00 0.00 37.83 34.81 1whh s LYS 47 CO 0.00 -0.01 0.04 0.95 -0.92 0.00 0.00 175.35 175.41 1whh s THR 48 N -1.86 1.90 -0.22 2.17 -4.23 -1.25 -4.97 115.64 107.18 1whh s THR 48 Ca 0.58 -1.94 0.08 0.00 -1.18 0.00 0.00 61.69 59.23 1whh s THR 48 Cb -0.16 -2.85 -0.21 0.00 1.34 0.00 0.00 72.50 70.62 1whh s THR 48 CO 0.21 0.00 -0.04 0.47 -0.54 0.00 0.00 174.62 174.72 1whh n ASP 49 N -1.07 1.20 0.16 3.99 8.00 -1.26 -4.33 116.55 123.24 1whh n ASP 49 Ca -0.07 -0.04 0.05 0.00 0.71 0.00 0.00 54.79 55.45 1whh n ASP 49 Cb 0.67 0.10 0.51 0.00 -0.02 0.00 0.00 41.12 42.38 1whh n ASP 49 CO 0.00 0.00 0.00 2.19 -0.39 0.00 0.00 177.20 179.00 1whh h PHE 50 N 0.00 0.17 -2.75 1.24 -5.15 -1.97 -3.43 116.94 105.05 1whh h PHE 50 Ca -0.54 -0.00 -0.11 0.00 -0.20 0.00 0.00 57.97 57.11 1whh h PHE 50 Cb 2.05 -0.06 -0.21 0.00 0.22 0.00 0.00 35.95 37.95 1whh h PHE 50 CO 0.02 0.19 -0.18 0.00 -2.00 0.00 0.00 178.31 176.34 1whh s ALA 51 N -5.01 -1.04 1.08 12.09 0.00 -1.26 -5.17 121.76 122.44 1whh s ALA 51 Ca -0.06 0.80 -0.17 0.00 0.00 0.00 0.00 51.96 52.54 1whh s ALA 51 Cb 0.16 -0.22 0.23 0.00 0.00 0.00 0.00 23.12 23.30 1whh s ALA 51 CO 0.70 -0.26 1.16 -1.25 0.00 0.00 0.00 175.76 176.11 1whh s PRO 52 N -0.75 -0.28 1.68 0.00 0.04 -1.26 -3.93 135.00 130.50 1whh s PRO 52 Ca -0.08 -0.03 0.00 0.00 0.04 0.00 0.00 61.00 60.92 1whh s PRO 52 Cb -0.04 -1.70 0.00 0.00 0.04 0.00 0.00 34.50 32.80 1whh s PRO 52 CO 0.04 -3.10 0.00 0.41 0.04 0.00 0.00 177.00 174.39 1whh n GLY 53 N -1.79 -1.44 3.20 0.56 0.00 -1.26 -4.85 105.19 99.62 1whh n GLY 53 Ca 0.12 -1.43 -0.33 0.00 0.00 0.00 0.00 46.02 44.38 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 2.72 0.32 1.61 1.51 -1.26 -4.15 117.35 118.09 1whh s TYR 54 Ca 0.00 -1.27 0.10 0.00 -1.01 0.00 0.00 57.07 54.89 1whh s TYR 54 Cb 0.00 -1.85 -0.06 0.00 -0.11 0.00 0.00 41.96 39.94 1whh s TYR 54 CO 0.00 -0.59 -0.09 -1.58 -1.11 0.00 0.00 175.55 172.19 1whh s TRP 55 N 0.87 2.44 -0.18 2.71 0.52 -1.04 -4.15 118.94 120.10 1whh s TRP 55 Ca -0.05 -0.40 -0.03 0.00 0.02 0.00 0.00 56.10 55.63 1whh s TRP 55 Cb -0.15 -1.27 -0.02 0.00 -1.15 0.00 0.00 33.47 30.88 1whh s TRP 55 CO -0.02 0.60 -0.05 0.71 0.02 0.00 0.00 176.95 178.21 1whh s TYR 56 N -2.52 2.97 -0.68 -1.98 1.51 -1.21 -3.08 117.35 112.35 1whh s TYR 56 Ca 0.32 -0.60 -0.05 0.00 -1.01 0.00 0.00 57.07 55.73 1whh s TYR 56 Cb -0.01 -2.02 0.01 0.00 -0.11 0.00 0.00 41.96 39.83 1whh s TYR 56 CO 0.17 -0.28 2.83 0.41 -1.11 0.00 0.00 175.55 177.57 1whh n GLY 57 N 4.12 4.34 3.77 0.71 0.00 0.23 -3.84 105.19 114.52 1whh n GLY 57 Ca -0.18 -1.79 -0.40 0.00 0.00 0.00 0.00 46.02 43.66 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 -1.11 2.50 -0.31 -0.61 1.01 -1.18 -2.70 121.20 118.79 1whh s ILE 58 Ca 0.60 0.45 -0.01 0.00 0.00 0.00 0.00 60.65 61.69 1whh s ILE 58 Cb 0.31 -3.27 0.06 0.00 0.01 0.00 0.00 42.46 39.57 1whh s ILE 58 CO -0.14 0.07 0.02 -0.70 0.00 0.00 0.00 174.94 174.19 1whh s GLU 59 N -2.24 2.31 1.21 2.79 -6.30 -1.07 -1.05 118.70 114.35 1whh s GLU 59 Ca 0.57 -1.38 -0.18 0.00 -2.50 0.00 0.00 54.97 51.48 1whh s GLU 59 Cb -0.40 -3.22 0.29 0.00 0.00 0.00 0.00 34.13 30.81 1whh s GLU 59 CO 0.51 -0.69 1.07 -0.51 0.02 0.00 0.00 175.26 175.66 1whh s LEU 60 N 1.21 0.50 -0.21 2.70 1.43 0.15 -4.19 118.68 120.27 1whh s LEU 60 Ca -0.03 0.80 0.13 0.00 -1.03 0.00 0.00 54.13 54.00 1whh s LEU 60 Cb -0.20 -2.55 -0.22 0.00 0.03 0.00 0.00 46.19 43.25 1whh s LEU 60 CO -0.02 -4.22 -0.02 0.47 0.23 0.00 0.00 176.35 172.79 1whh n ASP 61 N -4.85 0.75 -4.91 2.29 9.92 -1.26 -4.83 116.55 113.66 1whh n ASP 61 Ca 0.11 -0.04 -0.26 0.00 -0.53 0.00 0.00 54.79 54.07 1whh n ASP 61 Cb 0.59 0.59 -0.04 0.00 -0.64 0.00 0.00 41.12 41.62 1whh n ASP 61 CO 0.00 0.00 0.00 -1.10 0.13 0.00 0.00 177.20 176.23 1whh s GLN 62 N -2.48 3.31 -0.88 -1.24 -1.52 -1.26 -5.00 119.66 110.59 1whh s GLN 62 Ca -0.16 -0.66 -0.18 0.00 -1.95 0.00 0.00 55.36 52.41 1whh s GLN 62 Cb 0.07 -2.89 -0.12 0.00 -0.22 0.00 0.00 33.01 29.85 1whh s GLN 62 CO 0.73 0.52 2.01 -0.35 -0.25 0.00 0.00 175.29 177.94 1whh n PRO 63 N -0.46 1.78 -2.05 2.91 -0.04 -1.25 -4.27 135.00 131.62 1whh n PRO 63 Ca -0.07 -1.87 0.02 0.00 -0.04 0.00 0.00 63.50 61.54 1whh n PRO 63 Cb 0.54 -2.88 0.03 0.00 -0.04 0.00 0.00 33.50 31.16 1whh n PRO 63 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1whh n THR 64 N 5.55 0.58 0.00 0.52 -2.24 0.85 -4.89 114.28 114.66 1whh n THR 64 Ca 0.49 -1.86 0.00 0.00 -2.27 0.00 0.00 64.05 60.42 1whh n THR 64 Cb 0.35 1.09 0.00 0.00 -2.10 0.00 0.00 70.33 69.67 1whh n THR 64 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1whh n GLY 65 N 0.01 0.73 1.47 3.38 0.00 0.17 -4.94 105.19 106.00 1whh n GLY 65 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 1whh n GLY 65 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1whh n LYS 66 N 0.00 0.00 -4.62 1.61 4.81 -1.00 -4.91 118.16 114.06 1whh n LYS 66 Ca 0.00 0.00 -0.28 0.00 -0.87 0.00 0.00 58.31 57.16 1whh n LYS 66 Cb 0.00 -0.10 -0.11 0.00 0.02 0.00 0.00 35.03 34.84 1whh n LYS 66 CO 0.00 0.00 0.00 -3.38 1.17 0.00 0.00 177.40 175.19 1whh s HIS 67 N -1.73 2.52 -0.50 5.64 -3.43 -1.20 -4.92 115.29 111.67 1whh s HIS 67 Ca 0.00 -0.67 0.01 0.00 -0.80 0.00 0.00 55.06 53.60 1whh s HIS 67 Cb 0.00 -1.78 0.54 0.00 -1.43 0.00 0.00 32.58 29.90 1whh s HIS 67 CO 0.00 0.45 1.92 -0.25 -2.00 0.00 0.00 174.74 174.86 1whh n ASP 68 N -0.97 5.24 0.00 7.38 9.92 -1.26 -3.70 116.55 133.16 1whh n ASP 68 Ca -0.05 -3.56 0.00 0.00 -0.53 0.00 0.00 54.79 50.65 1whh n ASP 68 Cb 0.67 -0.89 0.00 0.00 -0.64 0.00 0.00 41.12 40.26 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1whh n GLY 69 N -0.90 2.54 3.78 0.44 0.00 -1.26 -4.68 105.19 105.11 1whh n GLY 69 Ca 0.56 -0.62 -0.36 0.00 0.00 0.00 0.00 46.02 45.61 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 0.00 6.17 -0.36 1.61 1.04 -1.26 -3.18 113.70 117.71 1whh s SER 70 Ca 0.00 0.31 -0.01 0.00 0.48 0.00 0.00 55.95 56.73 1whh s SER 70 Cb 0.00 -2.03 0.09 0.00 0.10 0.00 0.00 66.02 64.18 1whh s SER 70 CO 0.00 0.29 0.11 -0.69 0.98 0.00 0.00 173.24 173.93 1whh s VAL 71 N -0.28 3.00 -1.61 5.02 1.01 0.20 -4.64 120.40 123.09 1whh s VAL 71 Ca 0.11 -1.91 -0.01 0.00 0.00 0.00 0.00 61.98 60.16 1whh s VAL 71 Cb -0.12 -2.99 0.00 0.00 0.00 0.00 0.00 36.38 33.28 1whh s VAL 71 CO 0.01 -0.50 0.09 0.49 0.00 0.00 0.00 175.10 175.19 1whh n PHE 72 N 4.54 -1.05 0.00 5.22 3.72 -1.26 -1.86 117.46 126.76 1whh n PHE 72 Ca -0.04 0.07 0.00 0.00 -0.05 0.00 0.00 57.45 57.43 1whh n PHE 72 Cb 0.42 -3.81 0.00 0.00 -0.94 0.00 0.00 39.48 35.15 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 -1.09 2.46 3.64 1.37 0.00 -1.26 -5.04 105.19 105.27 1whh n GLY 73 Ca -0.21 -0.01 -0.43 0.00 0.00 0.00 0.00 46.02 45.37 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 -2.56 4.36 -0.00 1.61 1.01 -0.78 -5.00 120.40 119.04 1whh s VAL 74 Ca 0.00 1.58 -0.09 0.00 0.00 0.00 0.00 61.98 63.48 1whh s VAL 74 Cb 0.00 -4.25 -0.05 0.00 0.00 0.00 0.00 36.38 32.08 1whh s VAL 74 CO 0.00 -0.39 0.29 -0.60 0.00 0.00 0.00 175.10 174.40 1whh s ARG 75 N 3.76 3.65 -0.02 2.72 3.52 -1.26 0.58 118.95 131.89 1whh s ARG 75 Ca 0.50 0.04 0.00 0.00 -0.13 0.00 0.00 55.73 56.15 1whh s ARG 75 Cb -0.15 -3.10 -0.01 0.00 -1.56 0.00 0.00 34.95 30.12 1whh s ARG 75 CO 0.17 0.66 -0.02 0.66 -0.81 0.00 0.00 175.30 175.96 1whh n TYR 76 N 1.32 0.00 -3.45 5.12 4.02 -1.19 -5.00 117.16 117.99 1whh n TYR 76 Ca -0.12 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.63 1whh n TYR 76 Cb 0.53 -0.07 -0.03 0.00 -0.02 0.00 0.00 39.34 39.75 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 -2.03 -0.57 -0.43 -0.72 -0.71 -1.26 -4.77 117.98 107.49 1whh s PHE 77 Ca -0.02 0.52 -0.26 0.00 -1.04 0.00 0.00 56.93 56.13 1whh s PHE 77 Cb 0.01 0.52 0.02 0.00 -1.21 0.00 0.00 43.02 42.36 1whh s PHE 77 CO 0.04 -0.79 0.96 0.99 -1.34 0.00 0.00 175.22 175.08 1whh s THR 78 N -3.12 4.47 0.33 -4.49 2.01 -1.26 -4.65 115.64 108.94 1whh s THR 78 Ca -0.02 0.98 0.03 0.00 0.31 0.00 0.00 61.69 62.99 1whh s THR 78 Cb -0.01 -4.43 -0.04 0.00 0.01 0.00 0.00 72.50 68.03 1whh s THR 78 CO -0.07 -0.76 0.13 0.00 -0.69 0.00 0.00 174.62 173.22 1whh s ALA 80 N -3.46 3.76 -0.20 0.00 0.00 -1.26 -4.80 121.76 115.80 1whh s ALA 80 Ca 0.33 -1.35 -0.34 0.00 0.00 0.00 0.00 51.96 50.59 1whh s ALA 80 Cb 0.05 -2.13 -0.11 0.00 0.00 0.00 0.00 23.12 20.93 1whh s ALA 80 CO 0.16 -0.97 1.99 -2.30 0.00 0.00 0.00 175.76 174.64 1whh n PRO 81 N -2.52 1.74 -3.31 0.00 -0.02 -1.26 -1.89 135.00 127.74 1whh n PRO 81 Ca 0.09 0.59 -0.16 0.00 -2.02 0.00 0.00 63.50 62.01 1whh n PRO 81 Cb 0.60 -2.61 0.08 0.00 -0.02 0.00 0.00 33.50 31.55 1whh n PRO 81 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 1whh n ARG 82 N 7.20 -5.31 0.00 -0.52 1.74 -1.25 -4.41 116.66 114.11 1whh n ARG 82 Ca 0.29 0.81 0.00 0.00 -0.77 0.00 0.00 57.85 58.18 1whh n ARG 82 Cb 0.28 -5.67 0.00 0.00 -1.02 0.00 0.00 32.46 26.05 1whh n ARG 82 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 1whh n HIS 83 N -3.77 0.00 -2.54 -1.55 8.25 -0.79 0.41 115.22 115.23 1whh n HIS 83 Ca -0.23 0.00 -0.37 0.00 -0.26 0.00 0.00 57.72 56.86 1whh n HIS 83 Cb 0.65 0.01 -0.04 0.00 1.12 0.00 0.00 29.99 31.73 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 -4.27 2.83 -0.13 -1.41 0.00 -1.24 0.35 107.32 103.45 1whh s GLY 84 Ca 0.00 0.74 -0.06 0.00 0.00 0.00 0.00 44.72 45.40 1whh s GLY 84 CO 0.00 1.22 0.29 -1.34 0.00 0.00 0.00 173.10 173.26 1whh s VAL 85 N -1.53 -0.15 -0.35 1.40 -7.23 -0.22 -2.37 120.40 109.96 1whh s VAL 85 Ca 0.54 0.17 -0.09 0.00 -1.81 0.00 0.00 61.98 60.79 1whh s VAL 85 Cb -0.24 -0.45 0.03 0.00 0.56 0.00 0.00 36.38 36.28 1whh s VAL 85 CO 0.31 0.07 0.15 -0.36 -0.31 0.00 0.00 175.10 174.96 1whh s PHE 86 N 1.60 3.24 0.07 2.82 0.08 -1.25 -3.12 117.98 121.42 1whh s PHE 86 Ca -0.07 -1.12 0.04 0.00 0.12 0.00 0.00 56.93 55.90 1whh s PHE 86 Cb -0.10 -2.36 -0.03 0.00 -0.57 0.00 0.00 43.02 39.96 1whh s PHE 86 CO -0.09 -0.66 -0.12 0.00 -0.10 0.00 0.00 175.22 174.24 1whh s ALA 87 N 1.49 1.03 0.33 5.36 0.00 -1.25 -4.90 121.76 123.83 1whh s ALA 87 Ca 0.01 -0.98 -0.29 0.00 0.00 0.00 0.00 51.96 50.70 1whh s ALA 87 Cb -0.19 -0.04 -0.12 0.00 0.00 0.00 0.00 23.12 22.77 1whh s ALA 87 CO 0.05 0.09 1.47 -2.30 0.00 0.00 0.00 175.76 175.07 1whh n PRO 88 N 1.19 2.51 -0.18 0.00 -0.02 -1.26 -3.32 135.00 133.92 1whh n PRO 88 Ca -0.21 0.88 -0.03 0.00 -2.02 0.00 0.00 63.50 62.13 1whh n PRO 88 Cb 0.55 -2.59 0.04 0.00 -0.02 0.00 0.00 33.50 31.47 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 3.52 0.23 -0.18 3.55 0.00 -1.89 1.41 119.26 125.90 1whh h ALA 89 Ca -0.48 0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.68 1whh h ALA 89 Cb 1.25 0.53 -0.01 0.00 0.00 0.00 0.00 17.79 19.56 1whh h ALA 89 CO 0.69 -0.51 0.24 0.66 0.00 0.00 0.00 179.25 180.33 1whh h SER 90 N -0.07 0.00 0.84 0.00 4.64 -1.94 0.91 113.55 117.93 1whh h SER 90 Ca 0.26 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.58 1whh h SER 90 Cb 0.47 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.56 1whh h SER 90 CO -0.60 0.00 -0.62 0.54 -0.87 0.00 0.00 176.83 175.29 1whh n ARG 91 N -3.60 0.27 -4.20 4.77 1.74 0.45 -4.87 116.66 111.23 1whh n ARG 91 Ca 0.02 0.08 -0.32 0.00 -0.77 0.00 0.00 57.85 56.86 1whh n ARG 91 Cb 0.36 -1.67 -0.08 0.00 -1.02 0.00 0.00 32.46 30.04 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 -3.16 4.29 0.51 0.55 1.01 0.32 -1.39 121.20 123.33 1whh s ILE 92 Ca 0.07 -0.62 0.04 0.00 0.00 0.00 0.00 60.65 60.13 1whh s ILE 92 Cb 0.14 -2.96 -0.00 0.00 0.01 0.00 0.00 42.46 39.65 1whh s ILE 92 CO 0.72 0.32 0.17 -1.10 0.00 0.00 0.00 174.94 175.05 1whh s GLN 93 N -1.77 2.21 0.09 2.79 -0.21 0.82 -4.85 119.66 118.75 1whh s GLN 93 Ca 0.22 -2.19 0.08 0.00 0.02 0.00 0.00 55.36 53.49 1whh s GLN 93 Cb -0.12 -1.80 -0.04 0.00 1.00 0.00 0.00 33.01 32.06 1whh s GLN 93 CO 0.13 -0.42 -0.17 1.03 -2.12 0.00 0.00 175.29 173.74 1whh s ARG 94 N -4.02 1.93 -0.22 2.91 0.52 -1.26 0.43 118.95 119.23 1whh s ARG 94 Ca 0.21 -1.09 -0.16 0.00 -0.52 0.00 0.00 55.73 54.17 1whh s ARG 94 Cb 0.01 -2.16 -0.11 0.00 0.52 0.00 0.00 34.95 33.21 1whh s ARG 94 CO 0.12 0.51 -0.21 -0.89 0.02 0.00 0.00 175.30 174.85 1whh n ILE 95 N 1.06 1.51 -4.37 1.52 2.08 -0.95 -4.81 119.36 115.39 1whh n ILE 95 Ca -0.16 -0.09 -0.22 0.00 0.56 0.00 0.00 62.75 62.84 1whh n ILE 95 Cb 0.52 -2.11 -0.11 0.00 -0.75 0.00 0.00 39.64 37.20 1whh n ILE 95 CO 0.00 0.00 0.00 -0.83 0.56 0.00 0.00 176.55 176.28 1whh s GLY 96 N -5.04 1.52 0.06 7.39 0.00 -1.26 -5.09 107.32 104.89 1whh s GLY 96 Ca -0.31 -1.59 -0.09 0.00 0.00 0.00 0.00 44.72 42.73 1whh s GLY 96 CO 0.46 -1.65 0.44 -1.26 0.00 0.00 0.00 173.10 171.09 1whh n SER 97 N 0.08 -0.66 -3.34 1.64 2.88 -1.26 -4.82 113.62 108.14 1whh n SER 97 Ca -0.11 -1.31 -0.26 0.00 -1.33 0.00 0.00 58.87 55.86 1whh n SER 97 Cb 0.58 1.06 -0.08 0.00 -0.75 0.00 0.00 64.21 65.02 1whh n SER 97 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whh n GLY 98 N -0.31 4.03 0.43 0.46 0.00 -1.26 -4.93 105.19 103.62 1whh n GLY 98 Ca -0.00 -2.30 0.25 0.00 0.00 0.00 0.00 46.02 43.97 1whh n GLY 98 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1whh h PRO 99 N 4.14 0.04 -3.14 1.61 0.11 -2.05 -3.47 132.00 129.23 1whh h PRO 99 Ca 0.15 -0.00 0.36 0.00 0.11 0.00 0.00 66.00 66.62 1whh h PRO 99 Cb 0.75 -0.01 -0.11 0.00 0.11 0.00 0.00 31.00 31.74 1whh h PRO 99 CO 0.69 0.03 -0.66 -1.13 -0.21 0.00 0.00 178.00 176.71 1whh n SER 100 N -4.32 -8.17 -1.52 -2.05 3.41 -1.26 -4.93 113.62 94.77 1whh n SER 100 Ca 0.16 0.74 -0.03 0.00 -0.26 0.00 0.00 58.87 59.49 1whh n SER 100 Cb 0.83 -4.34 0.02 0.00 -0.26 0.00 0.00 64.21 60.46 1whh n SER 100 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1whh n SER 101 N -4.32 -0.72 0.00 4.04 3.41 -1.26 -5.30 113.62 109.47 1whh n SER 101 Ca -0.01 -1.44 0.00 0.00 -0.26 0.00 0.00 58.87 57.15 1whh n SER 101 Cb 0.67 0.29 0.00 0.00 -0.26 0.00 0.00 64.21 64.91 1whh n SER 101 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49