#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 2.28 -2.53 1.61 7.64 -1.26 -4.93 113.62 116.43 1whh n SER 2 Ca 0.00 -3.85 -0.21 0.00 1.01 0.00 0.00 58.87 55.82 1whh n SER 2 Cb 0.00 -0.57 -0.00 0.00 -1.01 0.00 0.00 64.21 62.63 1whh n SER 2 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1whh n SER 3 N -1.10 -5.80 -4.63 6.43 7.64 -1.26 -4.89 113.62 110.02 1whh n SER 3 Ca 0.27 -0.06 -0.43 0.00 1.01 0.00 0.00 58.87 59.67 1whh n SER 3 Cb 0.85 -4.80 -0.03 0.00 -1.01 0.00 0.00 64.21 59.22 1whh n SER 3 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1whh s GLY 4 N -2.18 1.15 -0.08 0.23 0.00 -1.26 -4.71 107.32 100.47 1whh s GLY 4 Ca 0.06 0.54 0.03 0.00 0.00 0.00 0.00 44.72 45.36 1whh s GLY 4 CO 0.08 3.12 0.76 -1.26 0.00 0.00 0.00 173.10 175.80 1whh n SER 5 N 8.78 -0.64 -0.09 1.64 2.88 -1.26 -4.98 113.62 119.95 1whh n SER 5 Ca 0.20 -1.32 -0.12 0.00 -1.33 0.00 0.00 58.87 56.31 1whh n SER 5 Cb 0.45 0.25 -0.15 0.00 -0.75 0.00 0.00 64.21 64.01 1whh n SER 5 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1whh n SER 6 N -0.36 0.59 -3.64 -3.46 7.64 -1.26 -5.05 113.62 108.09 1whh n SER 6 Ca -0.13 0.03 -0.09 0.00 1.01 0.00 0.00 58.87 59.69 1whh n SER 6 Cb 0.58 0.51 -0.03 0.00 -1.01 0.00 0.00 64.21 64.27 1whh n SER 6 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1whh s GLY 7 N -5.66 0.44 -0.73 0.23 0.00 -1.26 -5.08 107.32 95.25 1whh s GLY 7 Ca -0.15 -0.76 -0.26 0.00 0.00 0.00 0.00 44.72 43.55 1whh s GLY 7 CO 0.78 -0.45 2.08 1.25 0.00 0.00 0.00 173.10 176.76 1whh s LYS 8 N -3.51 2.32 -0.48 2.90 2.20 -1.26 -4.92 119.74 116.99 1whh s LYS 8 Ca 0.19 0.39 -0.27 0.00 -0.36 0.00 0.00 55.97 55.92 1whh s LYS 8 Cb -0.03 -4.73 0.03 0.00 -1.51 0.00 0.00 37.83 31.58 1whh s LYS 8 CO 0.10 -3.38 1.01 -1.54 -0.36 0.00 0.00 175.35 171.19 1whh s SER 9 N 9.25 6.52 0.47 1.43 1.04 -1.26 -4.90 113.70 126.26 1whh s SER 9 Ca 0.78 0.19 0.25 0.00 0.48 0.00 0.00 55.95 57.65 1whh s SER 9 Cb -0.11 -2.49 1.14 0.00 0.10 0.00 0.00 66.02 64.66 1whh s SER 9 CO 0.11 -1.15 1.93 1.55 0.98 0.00 0.00 173.24 176.66 1whh h PRO 10 N 9.18 0.00 0.11 4.02 0.13 -2.07 -3.16 132.00 140.20 1whh h PRO 10 Ca -0.24 0.00 0.01 0.00 -0.87 0.00 0.00 66.00 64.90 1whh h PRO 10 Cb 1.07 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.19 1whh h PRO 10 CO 1.07 0.19 -0.13 0.66 -0.23 0.00 0.00 178.00 179.57 1whh h SER 11 N 0.00 -0.35 -5.12 1.44 4.64 -2.01 -3.48 113.55 108.67 1whh h SER 11 Ca -0.00 0.04 0.00 0.00 -0.47 0.00 0.00 61.79 61.35 1whh h SER 11 Cb 0.57 0.13 0.00 0.00 -0.31 0.00 0.00 62.40 62.79 1whh h SER 11 CO 0.02 -0.20 -0.95 -1.20 -0.87 0.00 0.00 176.83 173.64 1whh n SER 12 N -5.25 -7.98 -4.77 4.97 7.64 -1.20 -4.96 113.62 102.07 1whh n SER 12 Ca -0.07 1.36 -0.33 0.00 1.01 0.00 0.00 58.87 60.83 1whh n SER 12 Cb 0.17 -5.31 0.04 0.00 -1.01 0.00 0.00 64.21 58.10 1whh n SER 12 CO 0.00 0.00 0.00 -2.16 -3.01 0.00 0.00 175.04 169.87 1whh s PRO 13 N -1.69 2.82 0.00 1.43 0.04 -1.26 -4.98 135.00 131.35 1whh s PRO 13 Ca 0.02 1.47 0.00 0.00 0.04 0.00 0.00 61.00 62.53 1whh s PRO 13 Cb -0.01 -1.95 0.00 0.00 0.04 0.00 0.00 34.50 32.59 1whh s PRO 13 CO 0.78 -1.25 0.00 0.43 0.04 0.00 0.00 177.00 177.00 1whh n SER 14 N -2.27 0.77 0.00 6.66 7.64 -1.26 -5.04 113.62 120.12 1whh n SER 14 Ca 0.11 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.99 1whh n SER 14 Cb 0.52 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.72 1whh n SER 14 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 1whh n LEU 15 N -2.54 0.00 -3.25 -3.43 7.94 -1.26 -5.02 117.00 109.44 1whh n LEU 15 Ca 0.00 0.00 -0.25 0.00 -1.11 0.00 0.00 56.01 54.65 1whh n LEU 15 Cb 0.28 0.26 -0.07 0.00 0.53 0.00 0.00 43.42 44.43 1whh n LEU 15 CO 0.00 -0.32 -0.12 0.61 -1.11 0.00 0.00 177.39 176.46 1whh n GLY 16 N -0.95 3.89 3.74 -3.96 0.00 -1.26 -4.97 105.19 101.69 1whh n GLY 16 Ca 0.00 -2.12 -0.39 0.00 0.00 0.00 0.00 46.02 43.51 1whh n GLY 16 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whh s SER 17 N -2.00 6.94 0.04 1.61 0.01 -1.26 -5.06 113.70 113.99 1whh s SER 17 Ca 0.39 1.13 -0.21 0.00 1.31 0.00 0.00 55.95 58.57 1whh s SER 17 Cb 0.19 -2.37 0.05 0.00 0.21 0.00 0.00 66.02 64.10 1whh s SER 17 CO -0.07 0.01 0.48 -0.22 0.41 0.00 0.00 173.24 173.84 1whh s LEU 18 N 0.28 0.12 0.11 2.44 0.20 -1.26 -5.08 118.68 115.50 1whh s LEU 18 Ca 0.33 0.13 0.00 0.00 0.69 0.00 0.00 54.13 55.27 1whh s LEU 18 Cb -0.18 1.96 0.00 0.00 -0.43 0.00 0.00 46.19 47.55 1whh s LEU 18 CO 0.17 -0.68 0.00 1.67 -0.29 0.00 0.00 176.35 177.21 1whh n GLN 19 N 0.50 0.00 -2.13 1.98 -0.06 -1.26 -5.15 117.38 111.26 1whh n GLN 19 Ca -0.18 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 54.82 1whh n GLN 19 Cb 0.60 0.00 0.00 0.00 -4.06 0.00 0.00 30.24 26.78 1whh n GLN 19 CO 0.00 0.00 0.00 0.94 -0.20 0.00 0.00 177.06 177.80 1whh n GLN 20 N -2.82 -5.04 -3.64 3.69 7.27 -1.26 -5.09 117.38 110.49 1whh n GLN 20 Ca 0.00 3.65 -0.05 0.00 0.07 0.00 0.00 57.00 60.67 1whh n GLN 20 Cb 0.00 -4.24 -0.07 0.00 2.41 0.00 0.00 30.24 28.34 1whh n GLN 20 CO 0.00 0.00 0.00 1.03 0.07 0.00 0.00 177.06 178.16 1whh s ARG 21 N -0.75 0.25 0.10 3.69 0.52 -1.26 -5.09 118.95 116.41 1whh s ARG 21 Ca 0.00 0.33 0.00 0.00 -0.52 0.00 0.00 55.73 55.54 1whh s ARG 21 Cb 0.00 0.11 0.00 0.00 0.52 0.00 0.00 34.95 35.58 1whh s ARG 21 CO 0.00 -0.03 0.00 -1.91 0.02 0.00 0.00 175.30 173.38 1whh n GLU 22 N 2.21 0.00 0.00 3.54 2.13 -1.26 -5.15 120.64 122.11 1whh n GLU 22 Ca -0.13 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.69 1whh n GLU 22 Cb 0.56 -0.04 0.00 0.00 0.27 0.00 0.00 31.44 32.24 1whh n GLU 22 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1whh n GLY 23 N 1.62 0.78 3.01 8.31 0.00 -1.26 -5.14 105.19 112.51 1whh n GLY 23 Ca 0.00 -0.92 -0.13 0.00 0.00 0.00 0.00 46.02 44.97 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 -0.41 0.23 4.61 0.00 -1.26 -5.04 121.76 119.90 1whh s ALA 24 Ca 0.00 0.66 0.01 0.00 0.00 0.00 0.00 51.96 52.63 1whh s ALA 24 Cb 0.00 -0.41 0.24 0.00 0.00 0.00 0.00 23.12 22.95 1whh s ALA 24 CO 0.00 -0.13 1.58 0.87 0.00 0.00 0.00 175.76 178.08 1whh h LYS 25 N 6.58 0.40 -3.42 0.00 1.57 -1.96 -3.47 116.57 116.27 1whh h LYS 25 Ca -0.34 -0.23 -0.05 0.00 -1.87 0.00 0.00 60.65 58.16 1whh h LYS 25 Cb 1.17 0.02 -0.06 0.00 0.08 0.00 0.00 32.23 33.44 1whh h LYS 25 CO 0.40 0.81 0.04 0.00 -0.57 0.00 0.00 179.45 180.14 1whh s ALA 26 N -4.01 -0.45 0.34 3.86 0.00 -1.26 -4.74 121.76 115.50 1whh s ALA 26 Ca -0.06 -0.80 0.05 0.00 0.00 0.00 0.00 51.96 51.15 1whh s ALA 26 Cb 0.12 0.94 -0.02 0.00 0.00 0.00 0.00 23.12 24.17 1whh s ALA 26 CO 0.81 -0.92 0.17 0.39 0.00 0.00 0.00 175.76 176.21 1whh n GLU 27 N -0.46 0.53 -2.22 0.00 4.71 -1.26 -5.08 120.64 116.85 1whh n GLU 27 Ca -0.03 -3.07 -0.39 0.00 -0.01 0.00 0.00 57.16 53.66 1whh n GLU 27 Cb 0.61 1.94 -0.03 0.00 -1.01 0.00 0.00 31.44 32.95 1whh n GLU 27 CO 0.00 0.00 0.00 0.08 0.09 0.00 0.00 177.13 177.30 1whh s VAL 28 N -3.03 3.50 0.00 2.62 1.01 -1.26 -3.31 120.40 119.93 1whh s VAL 28 Ca 0.24 0.19 0.00 0.00 0.00 0.00 0.00 61.98 62.42 1whh s VAL 28 Cb 0.01 -4.30 0.00 0.00 0.00 0.00 0.00 36.38 32.09 1whh s VAL 28 CO 0.17 -1.25 0.00 0.61 0.00 0.00 0.00 175.10 174.63 1whh n GLY 29 N 5.72 1.04 3.09 4.51 0.00 -0.92 -5.01 105.19 113.61 1whh n GLY 29 Ca 0.17 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.06 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 -0.24 0.33 1.61 2.15 -1.21 -4.99 116.67 112.33 1whh s ASP 30 Ca 0.00 0.46 -0.29 0.00 0.43 0.00 0.00 52.55 53.15 1whh s ASP 30 Cb 0.00 0.44 -0.11 0.00 -0.30 0.00 0.00 42.92 42.95 1whh s ASP 30 CO 0.00 -0.10 1.56 0.00 -0.17 0.00 0.00 175.17 176.46 1whh n GLN 31 N 3.25 2.73 -4.19 4.34 3.00 -1.26 -2.89 117.38 122.36 1whh n GLN 31 Ca -0.16 0.96 -0.13 0.00 -0.01 0.00 0.00 57.00 57.67 1whh n GLN 31 Cb 0.57 -2.73 -0.09 0.00 0.00 0.00 0.00 30.24 27.99 1whh n GLN 31 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.06 177.20 1whh s VAL 32 N -0.51 0.00 -0.17 5.09 -7.23 0.11 -2.31 120.40 115.39 1whh s VAL 32 Ca 0.59 -1.94 -0.03 0.00 -1.81 0.00 0.00 61.98 58.79 1whh s VAL 32 Cb -0.48 -2.48 0.06 0.00 0.56 0.00 0.00 36.38 34.04 1whh s VAL 32 CO 0.55 0.00 0.05 -0.22 -0.31 0.00 0.00 175.10 175.18 1whh s LEU 33 N -3.18 0.82 -0.09 1.32 2.96 -0.16 -1.73 118.68 118.61 1whh s LEU 33 Ca 0.38 -0.65 -0.30 0.00 -0.22 0.00 0.00 54.13 53.34 1whh s LEU 33 Cb 0.05 -0.45 -0.02 0.00 0.50 0.00 0.00 46.19 46.28 1whh s LEU 33 CO 0.14 -0.31 1.04 -0.69 -1.32 0.00 0.00 176.35 175.22 1whh s VAL 34 N 1.97 4.69 -1.65 1.68 1.01 0.46 -0.20 120.40 128.36 1whh s VAL 34 Ca 0.01 1.96 0.00 0.00 0.00 0.00 0.00 61.98 63.95 1whh s VAL 34 Cb -0.16 -4.26 0.00 0.00 0.00 0.00 0.00 36.38 31.96 1whh s VAL 34 CO -0.08 0.02 0.00 0.00 0.00 0.00 0.00 175.10 175.04 1whh n ALA 35 N 4.95 -0.50 -2.63 5.51 0.00 -0.00 -1.38 120.51 126.46 1whh n ALA 35 Ca 0.09 0.20 -0.20 0.00 0.00 0.00 0.00 53.44 53.54 1whh n ALA 35 Cb 0.48 -1.85 0.00 0.00 0.00 0.00 0.00 19.45 18.09 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 -0.66 -0.51 1.14 0.00 0.00 -1.22 -4.76 105.19 99.19 1whh n GLY 36 Ca -0.19 0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.28 0.00 -1.79 1.61 6.02 -0.48 -5.06 117.38 114.40 1whh n GLN 37 Ca -0.18 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.38 1whh n GLN 37 Cb 0.65 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.88 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 -0.57 3.46 0.10 -1.09 1.02 -0.91 -4.81 119.74 116.94 1whh s LYS 38 Ca 0.00 1.94 -0.21 0.00 0.02 0.00 0.00 55.97 57.71 1whh s LYS 38 Cb 0.00 -4.24 -0.07 0.00 -0.52 0.00 0.00 37.83 33.00 1whh s LYS 38 CO 0.00 -1.72 0.64 -0.65 -0.92 0.00 0.00 175.35 172.70 1whh s GLN 39 N 5.59 4.32 0.04 1.68 -0.21 -1.26 -0.40 119.66 129.42 1whh s GLN 39 Ca 0.89 0.87 -0.28 0.00 0.02 0.00 0.00 55.36 56.86 1whh s GLN 39 Cb -0.31 -3.25 0.10 0.00 1.00 0.00 0.00 33.01 30.55 1whh s GLN 39 CO 0.35 0.60 1.19 0.20 -2.12 0.00 0.00 175.29 175.50 1whh s GLY 40 N -1.05 -0.31 -0.00 3.09 0.00 -0.71 -4.77 107.32 103.58 1whh s GLY 40 Ca 0.31 0.42 0.04 0.00 0.00 0.00 0.00 44.72 45.49 1whh s GLY 40 CO 0.21 0.71 -0.09 -0.42 0.00 0.00 0.00 173.10 173.51 1whh s ILE 41 N -2.59 3.48 -0.02 0.90 1.09 -1.26 0.09 121.20 122.89 1whh s ILE 41 Ca 0.15 -0.81 -0.30 0.00 -1.10 0.00 0.00 60.65 58.60 1whh s ILE 41 Cb 0.02 -2.49 -0.05 0.00 -1.06 0.00 0.00 42.46 38.88 1whh s ILE 41 CO -0.01 0.42 1.49 -0.69 -0.10 0.00 0.00 174.94 176.04 1whh s VAL 42 N -0.95 3.64 -0.14 2.92 1.01 -1.14 -2.67 120.40 123.07 1whh s VAL 42 Ca 0.16 0.95 0.10 0.00 0.00 0.00 0.00 61.98 63.19 1whh s VAL 42 Cb -0.11 -3.61 -0.16 0.00 0.00 0.00 0.00 36.38 32.50 1whh s VAL 42 CO 0.06 -0.03 0.02 0.54 0.00 0.00 0.00 175.10 175.68 1whh n ARG 43 N 6.01 1.59 -3.41 2.72 5.12 -0.81 -2.17 116.66 125.71 1whh n ARG 43 Ca 0.15 0.01 -0.15 0.00 -1.93 0.00 0.00 57.85 55.93 1whh n ARG 43 Cb 0.43 -1.35 -0.10 0.00 -1.16 0.00 0.00 32.46 30.28 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 -2.33 -0.52 -0.19 -1.55 2.19 -1.19 -4.93 117.98 109.46 1whh s PHE 44 Ca -0.09 0.26 -0.04 0.00 0.33 0.00 0.00 56.93 57.39 1whh s PHE 44 Cb 0.04 -0.28 -0.02 0.00 -1.31 0.00 0.00 43.02 41.46 1whh s PHE 44 CO 0.53 -0.76 -0.04 -0.47 1.83 0.00 0.00 175.22 176.30 1whh s TYR 45 N 2.41 2.96 -0.59 10.12 5.04 -1.26 0.59 117.35 136.62 1whh s TYR 45 Ca 0.09 -0.69 0.00 0.00 -2.44 0.00 0.00 57.07 54.03 1whh s TYR 45 Cb -0.15 -2.04 0.00 0.00 0.35 0.00 0.00 41.96 40.12 1whh s TYR 45 CO -0.21 -0.36 0.00 0.41 -1.34 0.00 0.00 175.55 174.06 1whh n GLY 46 N 4.31 -0.79 4.00 8.97 0.00 -1.20 -4.98 105.19 115.51 1whh n GLY 46 Ca -0.18 -0.23 -0.21 0.00 0.00 0.00 0.00 46.02 45.40 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 -0.85 2.18 0.27 1.61 1.02 -1.26 -2.96 119.74 119.76 1whh s LYS 47 Ca 0.00 -1.16 0.06 0.00 0.02 0.00 0.00 55.97 54.88 1whh s LYS 47 Cb 0.00 -2.49 -0.02 0.00 -0.52 0.00 0.00 37.83 34.79 1whh s LYS 47 CO 0.00 -0.99 0.21 0.25 -0.92 0.00 0.00 175.35 173.91 1whh n THR 48 N -2.46 0.00 -1.24 2.17 -2.24 -1.26 -4.90 114.28 104.35 1whh n THR 48 Ca 0.13 -1.95 0.04 0.00 -2.27 0.00 0.00 64.05 60.00 1whh n THR 48 Cb 0.60 0.94 0.06 0.00 -2.10 0.00 0.00 70.33 69.83 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 -1.90 1.24 0.00 3.42 -0.08 -1.26 -4.81 116.55 113.16 1whh n ASP 49 Ca 0.05 -2.34 0.00 0.00 -1.51 0.00 0.00 54.79 50.98 1whh n ASP 49 Cb 0.49 -0.25 0.00 0.00 2.34 0.00 0.00 41.12 43.70 1whh n ASP 49 CO 0.00 0.00 0.00 2.22 0.12 0.00 0.00 177.20 179.54 1whh n PHE 50 N -0.67 0.00 -4.66 -0.67 -1.74 -1.26 -5.08 117.46 103.38 1whh n PHE 50 Ca 0.07 0.00 -0.27 0.00 -0.56 0.00 0.00 57.45 56.69 1whh n PHE 50 Cb 0.59 0.08 -0.14 0.00 1.52 0.00 0.00 39.48 41.54 1whh n PHE 50 CO 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 176.76 176.20 1whh s ALA 51 N -1.83 1.89 0.82 1.98 0.00 -1.26 -5.14 121.76 118.22 1whh s ALA 51 Ca 0.00 -1.13 -0.11 0.00 0.00 0.00 0.00 51.96 50.71 1whh s ALA 51 Cb 0.00 -0.36 0.08 0.00 0.00 0.00 0.00 23.12 22.84 1whh s ALA 51 CO 0.00 0.43 1.10 -1.25 0.00 0.00 0.00 175.76 176.03 1whh s PRO 52 N -1.28 1.89 0.23 0.00 0.04 -1.26 -4.54 135.00 130.07 1whh s PRO 52 Ca 0.09 0.70 0.00 0.00 0.04 0.00 0.00 61.00 61.82 1whh s PRO 52 Cb -0.09 -1.89 0.00 0.00 0.04 0.00 0.00 34.50 32.56 1whh s PRO 52 CO 0.02 -1.77 0.00 0.41 0.04 0.00 0.00 177.00 175.70 1whh n GLY 53 N -1.84 -2.48 3.75 0.56 0.00 -1.26 -4.89 105.19 99.04 1whh n GLY 53 Ca 0.07 -1.61 -0.36 0.00 0.00 0.00 0.00 46.02 44.12 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 -0.72 3.48 0.21 1.61 1.51 -1.26 -4.54 117.35 117.64 1whh s TYR 54 Ca 0.00 0.53 0.10 0.00 -1.01 0.00 0.00 57.07 56.69 1whh s TYR 54 Cb 0.00 -2.23 -0.05 0.00 -0.11 0.00 0.00 41.96 39.57 1whh s TYR 54 CO 0.00 0.34 -0.18 -1.58 -1.11 0.00 0.00 175.55 173.01 1whh s TRP 55 N 0.16 1.98 -0.18 2.71 0.52 -1.15 -4.02 118.94 118.96 1whh s TRP 55 Ca 0.14 -0.44 -0.04 0.00 0.02 0.00 0.00 56.10 55.78 1whh s TRP 55 Cb -0.12 -0.93 -0.02 0.00 -1.15 0.00 0.00 33.47 31.24 1whh s TRP 55 CO 0.03 0.47 -0.03 0.71 0.02 0.00 0.00 176.95 178.14 1whh s TYR 56 N -2.38 3.00 -1.47 -1.98 1.51 -1.21 -3.21 117.35 111.61 1whh s TYR 56 Ca 0.22 -0.46 -0.09 0.00 -1.01 0.00 0.00 57.07 55.73 1whh s TYR 56 Cb -0.04 -2.01 0.02 0.00 -0.11 0.00 0.00 41.96 39.82 1whh s TYR 56 CO 0.09 -0.19 2.58 0.41 -1.11 0.00 0.00 175.55 177.34 1whh n GLY 57 N 3.94 4.66 3.76 0.71 0.00 0.20 -3.89 105.19 114.57 1whh n GLY 57 Ca -0.17 -1.76 -0.40 0.00 0.00 0.00 0.00 46.02 43.69 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 0.95 3.19 -0.21 -0.61 1.01 -1.20 -1.92 121.20 122.41 1whh s ILE 58 Ca 0.59 1.15 -0.05 0.00 0.00 0.00 0.00 60.65 62.34 1whh s ILE 58 Cb 0.17 -3.71 -0.02 0.00 0.01 0.00 0.00 42.46 38.91 1whh s ILE 58 CO -0.07 0.23 -0.01 -0.70 0.00 0.00 0.00 174.94 174.39 1whh s GLU 59 N -1.76 3.51 0.76 2.79 2.12 -1.09 -1.15 118.70 123.88 1whh s GLU 59 Ca 0.49 -0.57 -0.09 0.00 0.36 0.00 0.00 54.97 55.16 1whh s GLU 59 Cb -0.34 -3.07 0.07 0.00 0.26 0.00 0.00 34.13 31.06 1whh s GLU 59 CO 0.44 -0.10 1.10 -0.51 -0.54 0.00 0.00 175.26 175.65 1whh s LEU 60 N 1.28 2.66 -0.14 2.70 1.43 -0.21 -4.17 118.68 122.23 1whh s LEU 60 Ca 0.04 0.60 0.19 0.00 -1.03 0.00 0.00 54.13 53.92 1whh s LEU 60 Cb -0.15 -3.15 -0.27 0.00 0.03 0.00 0.00 46.19 42.65 1whh s LEU 60 CO 0.00 -1.78 0.21 0.47 0.23 0.00 0.00 176.35 175.47 1whh n ASP 61 N -3.14 0.15 -4.66 2.29 8.00 -1.26 -4.84 116.55 113.09 1whh n ASP 61 Ca 0.08 0.00 -0.28 0.00 0.71 0.00 0.00 54.79 55.30 1whh n ASP 61 Cb 0.61 1.33 -0.08 0.00 -0.02 0.00 0.00 41.12 42.95 1whh n ASP 61 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1whh s GLN 62 N -2.82 2.41 -1.06 -1.24 -2.07 -1.26 -5.03 119.66 108.58 1whh s GLN 62 Ca -0.09 -0.99 -0.24 0.00 -1.82 0.00 0.00 55.36 52.22 1whh s GLN 62 Cb 0.09 -2.42 -0.08 0.00 -1.09 0.00 0.00 33.01 29.51 1whh s GLN 62 CO 0.83 0.49 1.97 -1.25 -1.32 0.00 0.00 175.29 176.01 1whh s PRO 63 N -2.59 2.41 -0.19 9.60 0.04 -1.26 -4.40 135.00 138.61 1whh s PRO 63 Ca 0.26 -0.75 0.10 0.00 0.04 0.00 0.00 61.00 60.64 1whh s PRO 63 Cb -0.10 -5.15 0.28 0.00 0.04 0.00 0.00 34.50 29.56 1whh s PRO 63 CO 0.18 -3.87 1.29 0.25 0.04 0.00 0.00 177.00 174.89 1whh n THR 64 N 7.94 0.11 -1.08 1.26 -2.24 0.08 -5.00 114.28 115.35 1whh n THR 64 Ca 0.43 -0.82 0.00 0.00 -2.27 0.00 0.00 64.05 61.39 1whh n THR 64 Cb 0.47 0.85 0.00 0.00 -2.10 0.00 0.00 70.33 69.55 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 -0.79 0.90 0.04 3.38 0.00 0.29 -4.93 105.19 104.07 1whh n GLY 65 Ca -0.18 -1.85 -0.05 0.00 0.00 0.00 0.00 46.02 43.95 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 1.13 -4.47 1.61 4.01 -1.01 -4.84 118.16 114.58 1whh n LYS 66 Ca 0.00 0.03 -0.23 0.00 -0.51 0.00 0.00 58.31 57.60 1whh n LYS 66 Cb 0.00 -1.15 -0.11 0.00 -0.51 0.00 0.00 35.03 33.26 1whh n LYS 66 CO 0.00 0.00 0.00 -3.38 -1.11 0.00 0.00 177.40 172.91 1whh s HIS 67 N -2.15 2.03 -0.44 2.13 -3.43 -1.19 -5.00 115.29 107.24 1whh s HIS 67 Ca -0.08 -0.93 0.03 0.00 -0.80 0.00 0.00 55.06 53.28 1whh s HIS 67 Cb 0.02 -1.35 0.61 0.00 -1.43 0.00 0.00 32.58 30.44 1whh s HIS 67 CO 0.20 0.06 1.88 -0.25 -2.00 0.00 0.00 174.74 174.63 1whh n ASP 68 N -0.74 4.04 0.00 7.38 9.92 -1.26 -3.35 116.55 132.54 1whh n ASP 68 Ca -0.03 -3.53 0.00 0.00 -0.53 0.00 0.00 54.79 50.70 1whh n ASP 68 Cb 0.67 -0.83 0.00 0.00 -0.64 0.00 0.00 41.12 40.31 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 -1.03 3.09 3.64 0.44 0.00 -1.26 -4.72 105.19 105.36 1whh n GLY 69 Ca 0.57 -0.92 -0.34 0.00 0.00 0.00 0.00 46.02 45.33 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 4.97 -0.28 1.61 1.04 -1.26 -3.37 113.70 116.40 1whh s SER 70 Ca 0.00 0.02 0.01 0.00 0.48 0.00 0.00 55.95 56.46 1whh s SER 70 Cb 0.00 -1.30 0.06 0.00 0.10 0.00 0.00 66.02 64.87 1whh s SER 70 CO 0.00 0.34 -0.06 -0.69 0.98 0.00 0.00 173.24 173.81 1whh s VAL 71 N -0.93 2.56 -1.72 5.02 1.01 0.20 -4.65 120.40 121.90 1whh s VAL 71 Ca 0.15 -1.52 -0.01 0.00 0.00 0.00 0.00 61.98 60.60 1whh s VAL 71 Cb -0.11 -2.49 0.00 0.00 0.00 0.00 0.00 36.38 33.77 1whh s VAL 71 CO 0.05 -0.07 0.07 0.49 0.00 0.00 0.00 175.10 175.63 1whh n PHE 72 N 4.52 -1.07 0.00 5.22 3.72 -1.26 -1.61 117.46 126.98 1whh n PHE 72 Ca -0.13 0.06 0.00 0.00 -0.05 0.00 0.00 57.45 57.32 1whh n PHE 72 Cb 0.43 -3.96 0.00 0.00 -0.94 0.00 0.00 39.48 35.01 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 -1.07 2.86 3.65 1.37 0.00 -1.26 -5.03 105.19 105.70 1whh n GLY 73 Ca -0.23 -0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.36 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 -2.89 4.47 0.01 1.61 1.01 -0.63 -5.00 120.40 118.99 1whh s VAL 74 Ca 0.00 1.73 -0.05 0.00 0.00 0.00 0.00 61.98 63.67 1whh s VAL 74 Cb 0.00 -4.28 -0.05 0.00 0.00 0.00 0.00 36.38 32.05 1whh s VAL 74 CO 0.00 -0.33 0.24 -0.60 0.00 0.00 0.00 175.10 174.41 1whh s ARG 75 N 3.56 3.53 -0.00 2.72 3.52 -1.26 0.63 118.95 131.65 1whh s ARG 75 Ca 0.48 -0.17 -0.00 0.00 -0.13 0.00 0.00 55.73 55.91 1whh s ARG 75 Cb -0.15 -3.07 -0.00 0.00 -1.56 0.00 0.00 34.95 30.17 1whh s ARG 75 CO 0.13 0.64 -0.00 0.66 -0.81 0.00 0.00 175.30 175.93 1whh n TYR 76 N 0.96 0.00 -3.65 5.12 4.02 -1.22 -4.99 117.16 117.40 1whh n TYR 76 Ca -0.10 0.00 -0.11 0.00 -0.01 0.00 0.00 57.90 57.68 1whh n TYR 76 Cb 0.53 -0.00 -0.05 0.00 -0.02 0.00 0.00 39.34 39.79 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 -2.00 -0.19 -0.65 -0.72 -0.71 -1.26 -4.81 117.98 107.63 1whh s PHE 77 Ca -0.00 -0.07 -0.21 0.00 -1.04 0.00 0.00 56.93 55.60 1whh s PHE 77 Cb 0.00 0.23 0.08 0.00 -1.21 0.00 0.00 43.02 42.12 1whh s PHE 77 CO 0.00 -0.66 0.90 0.95 -1.34 0.00 0.00 175.22 175.07 1whh s THR 78 N -3.53 4.48 0.46 -4.49 -4.23 -1.26 -4.68 115.64 102.38 1whh s THR 78 Ca 0.01 -0.59 0.05 0.00 -1.18 0.00 0.00 61.69 59.98 1whh s THR 78 Cb 0.01 -4.64 -0.04 0.00 1.34 0.00 0.00 72.50 69.18 1whh s THR 78 CO -0.10 -1.37 0.07 0.00 -0.54 0.00 0.00 174.62 172.68 1whh s ALA 80 N -2.76 2.80 -0.30 0.00 0.00 -1.26 -4.77 121.76 115.47 1whh s ALA 80 Ca 0.25 -0.58 -0.35 0.00 0.00 0.00 0.00 51.96 51.29 1whh s ALA 80 Cb 0.05 -2.94 -0.11 0.00 0.00 0.00 0.00 23.12 20.12 1whh s ALA 80 CO 0.13 -1.44 2.12 -2.30 0.00 0.00 0.00 175.76 174.27 1whh n PRO 81 N -3.15 1.31 -3.31 0.00 -0.02 -1.26 -1.88 135.00 126.68 1whh n PRO 81 Ca 0.07 0.39 -0.16 0.00 -2.02 0.00 0.00 63.50 61.79 1whh n PRO 81 Cb 0.60 -2.53 0.08 0.00 -0.02 0.00 0.00 33.50 31.62 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 7.81 -3.75 0.00 -0.52 1.74 -1.22 -4.61 116.66 116.12 1whh n ARG 82 Ca 0.36 0.86 0.00 0.00 -0.77 0.00 0.00 57.85 58.31 1whh n ARG 82 Cb 0.25 -5.85 0.00 0.00 -1.02 0.00 0.00 32.46 25.85 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 -3.54 0.00 -2.34 -1.55 8.25 -0.79 0.10 115.22 115.36 1whh n HIS 83 Ca -0.15 0.00 -0.39 0.00 -0.26 0.00 0.00 57.72 56.92 1whh n HIS 83 Cb 0.64 0.01 -0.03 0.00 1.12 0.00 0.00 29.99 31.72 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 -4.12 2.94 -0.09 -1.41 0.00 -1.25 -1.04 107.32 102.35 1whh s GLY 84 Ca 0.00 0.98 -0.04 0.00 0.00 0.00 0.00 44.72 45.66 1whh s GLY 84 CO 0.00 1.54 0.19 -1.34 0.00 0.00 0.00 173.10 173.48 1whh s VAL 85 N -1.31 -0.20 -0.26 1.40 -7.23 -0.30 -2.41 120.40 110.08 1whh s VAL 85 Ca 0.52 0.27 -0.10 0.00 -1.81 0.00 0.00 61.98 60.85 1whh s VAL 85 Cb -0.32 -0.32 -0.05 0.00 0.56 0.00 0.00 36.38 36.26 1whh s VAL 85 CO 0.41 0.11 0.16 -0.36 -0.31 0.00 0.00 175.10 175.11 1whh s PHE 86 N 1.88 3.21 0.02 2.82 0.08 -1.25 -3.22 117.98 121.52 1whh s PHE 86 Ca -0.02 0.04 0.01 0.00 0.12 0.00 0.00 56.93 57.07 1whh s PHE 86 Cb -0.12 -2.32 -0.01 0.00 -0.57 0.00 0.00 43.02 40.00 1whh s PHE 86 CO -0.07 -0.15 -0.04 0.00 -0.10 0.00 0.00 175.22 174.87 1whh s ALA 87 N 1.56 0.23 0.34 5.36 0.00 -1.25 -4.89 121.76 123.10 1whh s ALA 87 Ca 0.07 -0.45 -0.28 0.00 0.00 0.00 0.00 51.96 51.29 1whh s ALA 87 Cb -0.15 0.06 -0.12 0.00 0.00 0.00 0.00 23.12 22.91 1whh s ALA 87 CO 0.08 -0.06 1.37 -2.30 0.00 0.00 0.00 175.76 174.85 1whh n PRO 88 N 2.07 2.30 -0.22 0.00 -0.02 -1.26 -3.35 135.00 134.51 1whh n PRO 88 Ca -0.20 0.81 0.02 0.00 -2.02 0.00 0.00 63.50 62.11 1whh n PRO 88 Cb 0.56 -2.45 0.11 0.00 -0.02 0.00 0.00 33.50 31.71 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 2.97 0.62 -0.20 3.55 0.00 -1.89 1.56 119.26 125.87 1whh h ALA 89 Ca -0.47 0.22 0.06 0.00 0.00 0.00 0.00 54.91 54.71 1whh h ALA 89 Cb 1.27 0.38 -0.01 0.00 0.00 0.00 0.00 17.79 19.43 1whh h ALA 89 CO 0.65 -0.41 0.27 0.77 0.00 0.00 0.00 179.25 180.53 1whh h SER 90 N 0.09 0.00 0.53 0.00 0.02 -1.93 0.82 113.55 113.08 1whh h SER 90 Ca 0.35 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.30 1whh h SER 90 Cb 0.57 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.11 1whh h SER 90 CO -0.59 0.00 -0.82 0.54 -1.14 0.00 0.00 176.83 174.81 1whh n ARG 91 N -3.61 0.22 -4.08 3.45 1.74 0.51 -4.91 116.66 109.98 1whh n ARG 91 Ca 0.02 0.02 -0.27 0.00 -0.77 0.00 0.00 57.85 56.86 1whh n ARG 91 Cb 0.39 -1.59 -0.06 0.00 -1.02 0.00 0.00 32.46 30.18 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 -3.14 4.48 0.45 0.55 1.01 0.28 -0.82 121.20 124.01 1whh s ILE 92 Ca 0.06 -1.05 0.03 0.00 0.00 0.00 0.00 60.65 59.68 1whh s ILE 92 Cb 0.15 -3.27 -0.03 0.00 0.01 0.00 0.00 42.46 39.32 1whh s ILE 92 CO 0.76 -0.08 0.05 -1.10 0.00 0.00 0.00 174.94 174.57 1whh s GLN 93 N -3.02 2.04 0.28 2.79 1.11 0.72 -4.85 119.66 118.73 1whh s GLN 93 Ca 0.31 -2.26 0.09 0.00 0.01 0.00 0.00 55.36 53.50 1whh s GLN 93 Cb -0.10 -1.17 -0.04 0.00 -1.01 0.00 0.00 33.01 30.69 1whh s GLN 93 CO 0.23 -0.36 0.06 0.50 0.01 0.00 0.00 175.29 175.73 1whh s ARG 94 N -3.80 2.42 0.00 2.91 3.52 -1.26 -0.99 118.95 121.75 1whh s ARG 94 Ca 0.17 -1.38 0.00 0.00 -0.13 0.00 0.00 55.73 54.39 1whh s ARG 94 Cb 0.03 -2.23 0.00 0.00 -1.56 0.00 0.00 34.95 31.19 1whh s ARG 94 CO 0.09 0.32 0.00 -0.89 -0.81 0.00 0.00 175.30 174.01 1whh n ILE 95 N -1.00 0.00 -0.05 4.11 5.41 -0.98 -4.76 119.36 122.10 1whh n ILE 95 Ca -0.06 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.69 1whh n ILE 95 Cb 0.59 -0.39 0.00 0.00 -0.71 0.00 0.00 39.64 39.13 1whh n ILE 95 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1whh n GLY 96 N 1.52 -2.58 2.42 7.39 0.00 -1.24 -4.88 105.19 107.82 1whh n GLY 96 Ca 0.00 -1.34 -0.02 0.00 0.00 0.00 0.00 46.02 44.65 1whh n GLY 96 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1whh n SER 97 N -0.46 -5.52 -3.71 1.61 2.88 -1.26 -4.94 113.62 102.23 1whh n SER 97 Ca 0.00 1.61 -0.33 0.00 -1.33 0.00 0.00 58.87 58.81 1whh n SER 97 Cb 0.00 -5.14 -0.05 0.00 -0.75 0.00 0.00 64.21 58.27 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 1.74 4.84 0.17 0.46 0.00 -1.26 -4.87 105.19 106.27 1whh n GLY 98 Ca -0.18 -2.72 -0.13 0.00 0.00 0.00 0.00 46.02 42.99 1whh n GLY 98 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whh h PRO 99 N 4.83 0.51 -4.49 1.61 0.13 -2.01 -3.47 132.00 129.11 1whh h PRO 99 Ca 0.19 -0.28 -0.27 0.00 -0.87 0.00 0.00 66.00 64.78 1whh h PRO 99 Cb 0.66 0.01 -0.13 0.00 0.13 0.00 0.00 31.00 31.68 1whh h PRO 99 CO 1.01 0.86 -0.49 -1.12 -0.23 0.00 0.00 178.00 178.02 1whh s SER 100 N -6.33 0.49 0.72 1.44 0.01 -1.26 -5.17 113.70 103.60 1whh s SER 100 Ca -0.13 -1.41 -0.04 0.00 1.31 0.00 0.00 55.95 55.68 1whh s SER 100 Cb 0.07 0.47 0.11 0.00 0.21 0.00 0.00 66.02 66.87 1whh s SER 100 CO 0.79 -0.96 1.01 -0.44 0.41 0.00 0.00 173.24 174.04 1whh s SER 101 N -3.19 4.42 0.00 2.44 0.01 -1.26 -5.19 113.70 110.93 1whh s SER 101 Ca 0.37 -0.05 0.00 0.00 1.31 0.00 0.00 55.95 57.58 1whh s SER 101 Cb 0.04 -0.43 0.00 0.00 0.21 0.00 0.00 66.02 65.85 1whh s SER 101 CO 0.16 -1.81 0.00 0.61 0.41 0.00 0.00 173.24 172.60