#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 0.10 -3.58 1.61 2.88 -1.26 -4.96 113.62 108.41 1whh n SER 2 Ca 0.00 -1.13 -0.09 0.00 -1.33 0.00 0.00 58.87 56.33 1whh n SER 2 Cb 0.00 -0.16 -0.02 0.00 -0.75 0.00 0.00 64.21 63.29 1whh n SER 2 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1whh s SER 3 N -1.81 -0.39 -0.25 -3.46 1.04 -1.26 -5.02 113.70 102.55 1whh s SER 3 Ca 0.13 -0.19 0.12 0.00 0.48 0.00 0.00 55.95 56.49 1whh s SER 3 Cb -0.00 0.55 0.48 0.00 0.10 0.00 0.00 66.02 67.15 1whh s SER 3 CO 0.09 -0.94 1.40 0.61 0.98 0.00 0.00 173.24 175.38 1whh n GLY 4 N -0.37 4.76 0.34 7.32 0.00 -1.26 -4.86 105.19 111.11 1whh n GLY 4 Ca -0.10 -1.19 0.00 0.00 0.00 0.00 0.00 46.02 44.72 1whh n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1whh n SER 5 N -1.03 -0.30 -3.80 1.61 2.88 -1.26 -5.17 113.62 106.54 1whh n SER 5 Ca 0.28 0.24 0.02 0.00 -1.33 0.00 0.00 58.87 58.08 1whh n SER 5 Cb 0.94 0.50 0.01 0.00 -0.75 0.00 0.00 64.21 64.91 1whh n SER 5 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1whh s SER 6 N -1.42 0.01 0.00 -3.46 1.04 -1.26 -5.17 113.70 103.44 1whh s SER 6 Ca 0.00 -0.23 0.00 0.00 0.48 0.00 0.00 55.95 56.20 1whh s SER 6 Cb 0.00 0.17 0.00 0.00 0.10 0.00 0.00 66.02 66.29 1whh s SER 6 CO 0.00 -0.33 0.00 0.61 0.98 0.00 0.00 173.24 174.50 1whh n GLY 7 N -0.90 -2.59 1.41 7.32 0.00 -1.26 -4.99 105.19 104.18 1whh n GLY 7 Ca 0.04 -1.35 -0.10 0.00 0.00 0.00 0.00 46.02 44.60 1whh n GLY 7 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1whh n LYS 8 N -1.50 0.63 -3.81 1.61 5.02 -1.26 -4.87 118.16 113.97 1whh n LYS 8 Ca 0.00 -1.45 -0.30 0.00 -2.02 0.00 0.00 58.31 54.55 1whh n LYS 8 Cb 0.00 0.89 -0.13 0.00 -0.02 0.00 0.00 35.03 35.77 1whh n LYS 8 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 1whh s SER 9 N -2.04 3.94 0.48 4.39 0.01 -1.26 -5.11 113.70 114.11 1whh s SER 9 Ca 0.11 -2.88 -0.22 0.00 1.31 0.00 0.00 55.95 54.27 1whh s SER 9 Cb 0.01 -1.30 -0.09 0.00 0.21 0.00 0.00 66.02 64.84 1whh s SER 9 CO 0.08 -0.24 0.81 -2.65 0.41 0.00 0.00 173.24 171.65 1whh n PRO 10 N 3.23 0.94 -3.52 12.44 -0.02 -1.26 -5.02 135.00 141.80 1whh n PRO 10 Ca 0.09 0.35 -0.12 0.00 -2.02 0.00 0.00 63.50 61.79 1whh n PRO 10 Cb 0.34 -1.89 -0.04 0.00 -0.02 0.00 0.00 33.50 31.89 1whh n PRO 10 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 1whh s SER 11 N -0.96 -0.45 -0.46 2.55 1.04 -1.26 -5.11 113.70 109.04 1whh s SER 11 Ca 0.67 -0.01 0.07 0.00 0.48 0.00 0.00 55.95 57.15 1whh s SER 11 Cb -0.52 0.54 0.23 0.00 0.10 0.00 0.00 66.02 66.37 1whh s SER 11 CO 0.55 -0.86 0.75 -1.20 0.98 0.00 0.00 173.24 173.46 1whh n SER 12 N -0.09 -2.05 -2.91 7.02 7.64 -1.26 -5.15 113.62 116.83 1whh n SER 12 Ca -0.17 -3.07 -0.12 0.00 1.01 0.00 0.00 58.87 56.52 1whh n SER 12 Cb 0.63 1.07 0.10 0.00 -1.01 0.00 0.00 64.21 65.00 1whh n SER 12 CO 0.00 0.00 0.00 -0.81 -3.01 0.00 0.00 175.04 171.22 1whh n PRO 13 N 1.77 -1.64 -3.22 1.43 -0.04 -1.26 -4.35 135.00 127.69 1whh n PRO 13 Ca 0.14 -0.74 -0.23 0.00 -0.04 0.00 0.00 63.50 62.63 1whh n PRO 13 Cb 0.59 -0.65 0.05 0.00 -0.04 0.00 0.00 33.50 33.45 1whh n PRO 13 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1whh n SER 14 N -3.69 -6.26 -0.09 3.54 7.64 -1.26 -4.89 113.62 108.61 1whh n SER 14 Ca 0.06 -0.37 -0.12 0.00 1.01 0.00 0.00 58.87 59.45 1whh n SER 14 Cb 0.24 -5.01 -0.09 0.00 -1.01 0.00 0.00 64.21 58.34 1whh n SER 14 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1whh n LEU 15 N -4.38 2.75 -0.13 -3.43 4.32 -1.26 -4.77 117.00 110.10 1whh n LEU 15 Ca -0.07 -0.09 0.00 0.00 -0.02 0.00 0.00 56.01 55.83 1whh n LEU 15 Cb 0.60 -0.56 0.01 0.00 -1.62 0.00 0.00 43.42 41.85 1whh n LEU 15 CO 0.53 0.77 0.29 0.61 -1.22 0.00 0.00 177.39 178.38 1whh n GLY 16 N 2.60 -1.08 3.03 -0.72 0.00 -1.26 -5.00 105.19 102.75 1whh n GLY 16 Ca -0.31 -0.05 -0.22 0.00 0.00 0.00 0.00 46.02 45.44 1whh n GLY 16 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whh n SER 17 N -0.12 -5.17 -2.66 1.61 7.64 -1.26 -3.71 113.62 109.94 1whh n SER 17 Ca 0.01 -0.25 -0.00 0.00 1.01 0.00 0.00 58.87 59.63 1whh n SER 17 Cb 0.53 -4.23 0.00 0.00 -1.01 0.00 0.00 64.21 59.50 1whh n SER 17 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1whh n LEU 18 N -3.75 -7.73 -3.15 -3.43 4.77 -1.26 -5.07 117.00 97.38 1whh n LEU 18 Ca -0.10 1.33 0.05 0.00 -0.03 0.00 0.00 56.01 57.26 1whh n LEU 18 Cb 0.60 -3.24 -0.01 0.00 -2.33 0.00 0.00 43.42 38.44 1whh n LEU 18 CO 0.44 -3.03 0.50 -1.58 -1.33 0.00 0.00 177.39 172.40 1whh s GLN 19 N -1.60 0.22 0.11 3.23 0.74 -1.24 -5.18 119.66 115.95 1whh s GLN 19 Ca 0.01 0.33 -0.12 0.00 0.05 0.00 0.00 55.36 55.63 1whh s GLN 19 Cb -0.00 0.17 0.01 0.00 1.10 0.00 0.00 33.01 34.29 1whh s GLN 19 CO 0.75 -0.32 0.29 -1.14 -0.55 0.00 0.00 175.29 174.32 1whh s GLN 20 N 2.94 0.97 0.62 1.67 2.00 -1.26 -4.98 119.66 121.63 1whh s GLN 20 Ca 0.11 -0.86 0.00 0.00 -2.00 0.00 0.00 55.36 52.60 1whh s GLN 20 Cb -0.08 0.40 0.00 0.00 0.80 0.00 0.00 33.01 34.14 1whh s GLN 20 CO -0.17 -0.35 0.00 0.54 -0.50 0.00 0.00 175.29 174.81 1whh n ARG 21 N -0.15 -3.56 0.00 1.67 1.74 -1.26 -5.05 116.66 110.06 1whh n ARG 21 Ca -0.15 2.88 0.00 0.00 -0.77 0.00 0.00 57.85 59.81 1whh n ARG 21 Cb 0.63 -3.96 0.00 0.00 -1.02 0.00 0.00 32.46 28.11 1whh n ARG 21 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 1whh n GLU 22 N -3.95 0.00 -0.53 5.56 -0.58 -1.26 -5.18 120.64 114.70 1whh n GLU 22 Ca -0.07 0.00 0.05 0.00 -0.42 0.00 0.00 57.16 56.71 1whh n GLU 22 Cb 0.64 0.00 -0.03 0.00 -0.57 0.00 0.00 31.44 31.49 1whh n GLU 22 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1whh n GLY 23 N 0.79 -2.98 3.86 0.62 0.00 -1.26 -4.94 105.19 101.27 1whh n GLY 23 Ca 0.00 -1.27 -0.31 0.00 0.00 0.00 0.00 46.02 44.44 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 -3.71 3.15 0.00 4.61 0.00 -1.26 -5.02 121.76 119.54 1whh s ALA 24 Ca 0.00 -0.04 -0.19 0.00 0.00 0.00 0.00 51.96 51.73 1whh s ALA 24 Cb 0.00 -2.99 -0.11 0.00 0.00 0.00 0.00 23.12 20.02 1whh s ALA 24 CO 0.00 -0.38 0.93 0.87 0.00 0.00 0.00 175.76 177.18 1whh h LYS 25 N 0.45 -0.66 -5.21 0.00 1.79 -1.95 -3.47 116.57 107.51 1whh h LYS 25 Ca -0.46 0.05 -0.58 0.00 -2.18 0.00 0.00 60.65 57.48 1whh h LYS 25 Cb 1.19 0.15 -0.13 0.00 -1.58 0.00 0.00 32.23 31.86 1whh h LYS 25 CO 0.62 -0.44 -0.55 0.00 -1.08 0.00 0.00 179.45 178.00 1whh s ALA 26 N -4.37 3.14 0.34 3.86 0.00 -1.26 -4.93 121.76 118.54 1whh s ALA 26 Ca -0.10 -1.35 0.06 0.00 0.00 0.00 0.00 51.96 50.57 1whh s ALA 26 Cb 0.01 0.46 -0.07 0.00 0.00 0.00 0.00 23.12 23.52 1whh s ALA 26 CO 0.30 -0.22 -0.00 -1.83 0.00 0.00 0.00 175.76 174.01 1whh s GLU 27 N -3.80 1.75 -0.36 0.00 -1.05 -1.26 -5.09 118.70 108.89 1whh s GLU 27 Ca 0.24 -1.95 -0.29 0.00 -0.15 0.00 0.00 54.97 52.82 1whh s GLU 27 Cb 0.05 -1.29 -0.00 0.00 -0.44 0.00 0.00 34.13 32.45 1whh s GLU 27 CO 0.12 -0.05 1.48 0.08 0.95 0.00 0.00 175.26 177.84 1whh s VAL 28 N -2.95 3.85 0.00 1.83 1.01 -1.26 -3.25 120.40 119.62 1whh s VAL 28 Ca 0.34 0.90 0.00 0.00 0.00 0.00 0.00 61.98 63.22 1whh s VAL 28 Cb 0.07 -4.05 0.00 0.00 0.00 0.00 0.00 36.38 32.40 1whh s VAL 28 CO 0.16 -0.60 0.00 0.61 0.00 0.00 0.00 175.10 175.26 1whh n GLY 29 N 4.96 1.93 3.00 4.51 0.00 0.08 -5.00 105.19 114.67 1whh n GLY 29 Ca 0.17 0.00 -0.14 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 0.66 0.24 1.61 2.15 -1.20 -4.96 116.67 113.16 1whh s ASP 30 Ca 0.00 -0.34 -0.30 0.00 0.43 0.00 0.00 52.55 52.35 1whh s ASP 30 Cb 0.00 -0.00 -0.09 0.00 -0.30 0.00 0.00 42.92 42.53 1whh s ASP 30 CO 0.00 -0.10 1.32 -1.10 -0.17 0.00 0.00 175.17 175.12 1whh s GLN 31 N -0.91 4.38 0.37 4.34 -0.21 -1.26 -2.33 119.66 124.03 1whh s GLN 31 Ca -0.05 2.12 0.06 0.00 0.02 0.00 0.00 55.36 57.51 1whh s GLN 31 Cb -0.06 -3.15 -0.03 0.00 1.00 0.00 0.00 33.01 30.77 1whh s GLN 31 CO 0.00 -0.24 0.24 0.14 -2.12 0.00 0.00 175.29 173.31 1whh s VAL 32 N -0.25 0.17 -0.13 1.09 -7.23 0.20 -1.79 120.40 112.47 1whh s VAL 32 Ca 0.55 -2.00 -0.03 0.00 -1.81 0.00 0.00 61.98 58.69 1whh s VAL 32 Cb -0.38 -2.42 0.05 0.00 0.56 0.00 0.00 36.38 34.19 1whh s VAL 32 CO 0.42 0.00 0.05 -0.22 -0.31 0.00 0.00 175.10 175.05 1whh s LEU 33 N -3.47 0.53 -0.17 1.32 2.96 0.18 -1.78 118.68 118.25 1whh s LEU 33 Ca 0.34 -0.41 -0.26 0.00 -0.22 0.00 0.00 54.13 53.59 1whh s LEU 33 Cb 0.02 -0.34 -0.01 0.00 0.50 0.00 0.00 46.19 46.36 1whh s LEU 33 CO 0.24 -0.29 0.86 -0.69 -1.32 0.00 0.00 176.35 175.15 1whh s VAL 34 N 2.05 4.86 -1.89 1.68 1.01 0.25 -0.55 120.40 127.81 1whh s VAL 34 Ca 0.03 1.68 0.00 0.00 0.00 0.00 0.00 61.98 63.69 1whh s VAL 34 Cb -0.15 -4.16 0.00 0.00 0.00 0.00 0.00 36.38 32.07 1whh s VAL 34 CO -0.07 0.00 0.00 0.00 0.00 0.00 0.00 175.10 175.04 1whh n ALA 35 N 5.35 -0.52 -2.21 5.51 0.00 -0.35 -1.63 120.51 126.66 1whh n ALA 35 Ca 0.05 0.22 -0.17 0.00 0.00 0.00 0.00 53.44 53.55 1whh n ALA 35 Cb 0.48 -2.10 -0.02 0.00 0.00 0.00 0.00 19.45 17.81 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 -0.78 -0.03 1.75 0.00 0.00 -1.24 -4.73 105.19 100.16 1whh n GLY 36 Ca -0.23 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.79 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 -2.74 0.00 -2.21 1.61 6.02 -0.65 -5.07 117.38 114.34 1whh n GLN 37 Ca -0.19 0.00 -0.42 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 31.86 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 -0.94 4.27 -0.20 -1.09 1.02 -0.81 -4.83 119.74 117.17 1whh s LYS 38 Ca 0.00 1.98 -0.11 0.00 0.02 0.00 0.00 55.97 57.86 1whh s LYS 38 Cb 0.00 -3.61 -0.05 0.00 -0.52 0.00 0.00 37.83 33.65 1whh s LYS 38 CO 0.00 -0.61 0.17 -1.14 -0.92 0.00 0.00 175.35 172.85 1whh s GLN 39 N 2.56 4.20 0.14 1.68 0.74 -1.26 0.86 119.66 128.58 1whh s GLN 39 Ca 0.64 -0.15 -0.02 0.00 0.05 0.00 0.00 55.36 55.88 1whh s GLN 39 Cb -0.31 -3.43 0.01 0.00 1.10 0.00 0.00 33.01 30.37 1whh s GLN 39 CO 0.26 0.26 0.22 0.41 -0.55 0.00 0.00 175.29 175.90 1whh n GLY 40 N 3.56 2.41 3.18 2.59 0.00 -0.73 -4.72 105.19 111.47 1whh n GLY 40 Ca -0.15 -1.37 -0.26 0.00 0.00 0.00 0.00 46.02 44.24 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 1.52 -0.21 -0.61 1.01 -1.26 0.61 121.20 119.66 1whh s ILE 41 Ca 0.10 -0.80 -0.29 0.00 0.00 0.00 0.00 60.65 59.66 1whh s ILE 41 Cb -0.01 -1.28 -0.03 0.00 0.01 0.00 0.00 42.46 41.15 1whh s ILE 41 CO 0.07 0.43 1.76 -0.69 0.00 0.00 0.00 174.94 176.51 1whh s VAL 42 N -0.26 3.50 -0.18 2.92 1.01 -0.98 -2.78 120.40 123.62 1whh s VAL 42 Ca 0.03 0.55 0.14 0.00 0.00 0.00 0.00 61.98 62.70 1whh s VAL 42 Cb -0.09 -3.53 -0.21 0.00 0.00 0.00 0.00 36.38 32.55 1whh s VAL 42 CO 0.01 -0.25 0.02 0.54 0.00 0.00 0.00 175.10 175.42 1whh n ARG 43 N 7.92 1.04 -3.60 2.72 5.12 -1.12 -0.74 116.66 128.00 1whh n ARG 43 Ca 0.21 0.01 -0.15 0.00 -1.93 0.00 0.00 57.85 55.99 1whh n ARG 43 Cb 0.45 -1.45 -0.13 0.00 -1.16 0.00 0.00 32.46 30.17 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 -2.43 -0.38 -0.23 -1.55 5.36 -1.20 -4.91 117.98 112.64 1whh s PHE 44 Ca -0.12 0.72 -0.02 0.00 -0.96 0.00 0.00 56.93 56.55 1whh s PHE 44 Cb 0.06 -0.15 0.01 0.00 -0.34 0.00 0.00 43.02 42.60 1whh s PHE 44 CO 0.69 -0.43 -0.07 -0.47 -1.46 0.00 0.00 175.22 173.48 1whh s TYR 45 N 2.39 2.99 0.00 10.12 5.04 -1.26 0.52 117.35 137.15 1whh s TYR 45 Ca 0.04 -1.34 0.00 0.00 -2.44 0.00 0.00 57.07 53.33 1whh s TYR 45 Cb -0.13 -2.06 0.00 0.00 0.35 0.00 0.00 41.96 40.12 1whh s TYR 45 CO -0.10 -0.67 0.00 0.41 -1.34 0.00 0.00 175.55 173.85 1whh n GLY 46 N 4.71 0.77 3.76 8.97 0.00 -1.07 -5.03 105.19 117.29 1whh n GLY 46 Ca -0.18 -0.93 -0.37 0.00 0.00 0.00 0.00 46.02 44.55 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 3.21 0.42 1.61 1.02 -1.26 -2.85 119.74 119.89 1whh s LYS 47 Ca 0.00 1.91 0.06 0.00 0.02 0.00 0.00 55.97 57.96 1whh s LYS 47 Cb 0.00 -2.12 0.06 0.00 -0.52 0.00 0.00 37.83 35.25 1whh s LYS 47 CO 0.00 -1.04 0.50 0.25 -0.92 0.00 0.00 175.35 174.14 1whh n THR 48 N -1.18 0.00 -0.06 2.17 -2.24 -1.25 -4.93 114.28 106.80 1whh n THR 48 Ca 0.11 -1.47 -0.06 0.00 -2.27 0.00 0.00 64.05 60.36 1whh n THR 48 Cb 0.48 -0.49 -0.08 0.00 -2.10 0.00 0.00 70.33 68.13 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 -2.32 2.39 0.07 3.42 2.03 -1.26 -4.58 116.55 116.31 1whh n ASP 49 Ca 0.08 -0.01 -0.09 0.00 0.52 0.00 0.00 54.79 55.29 1whh n ASP 49 Cb 0.44 0.62 -0.12 0.00 -0.72 0.00 0.00 41.12 41.34 1whh n ASP 49 CO 0.00 0.00 0.00 2.19 -1.92 0.00 0.00 177.20 177.47 1whh h PHE 50 N 0.00 0.12 -3.96 -0.67 -5.15 -1.97 -3.45 116.94 101.86 1whh h PHE 50 Ca -0.30 -0.09 -0.35 0.00 -0.20 0.00 0.00 57.97 57.03 1whh h PHE 50 Cb 1.65 -0.00 -0.29 0.00 0.22 0.00 0.00 35.95 37.53 1whh h PHE 50 CO 0.00 1.07 -0.76 0.00 -2.00 0.00 0.00 178.31 176.62 1whh s ALA 51 N -2.70 0.56 0.81 12.09 0.00 -1.26 -5.16 121.76 126.11 1whh s ALA 51 Ca -0.00 -0.29 -0.12 0.00 0.00 0.00 0.00 51.96 51.55 1whh s ALA 51 Cb 0.09 -0.14 0.08 0.00 0.00 0.00 0.00 23.12 23.15 1whh s ALA 51 CO 0.84 0.14 1.12 -1.25 0.00 0.00 0.00 175.76 176.61 1whh s PRO 52 N -0.16 1.95 0.47 0.00 0.04 -1.26 -3.75 135.00 132.30 1whh s PRO 52 Ca 0.03 0.42 0.00 0.00 0.04 0.00 0.00 61.00 61.48 1whh s PRO 52 Cb -0.03 -1.92 0.00 0.00 0.04 0.00 0.00 34.50 32.59 1whh s PRO 52 CO -0.00 -1.66 0.00 0.41 0.04 0.00 0.00 177.00 175.79 1whh n GLY 53 N -2.52 -1.82 3.57 0.56 0.00 -1.26 -4.89 105.19 98.82 1whh n GLY 53 Ca 0.07 -1.80 -0.36 0.00 0.00 0.00 0.00 46.02 43.93 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 3.20 0.28 1.61 1.51 -1.26 -4.00 117.35 118.69 1whh s TYR 54 Ca 0.00 -0.06 0.11 0.00 -1.01 0.00 0.00 57.07 56.11 1whh s TYR 54 Cb 0.00 -2.21 -0.05 0.00 -0.11 0.00 0.00 41.96 39.59 1whh s TYR 54 CO 0.00 -0.08 -0.11 -1.58 -1.11 0.00 0.00 175.55 172.67 1whh s TRP 55 N 1.12 2.45 -0.22 2.71 0.52 -1.13 -4.19 118.94 120.20 1whh s TRP 55 Ca 0.05 -0.31 0.01 0.00 0.02 0.00 0.00 56.10 55.87 1whh s TRP 55 Cb -0.14 -1.12 0.03 0.00 -1.15 0.00 0.00 33.47 31.09 1whh s TRP 55 CO 0.04 0.66 -0.13 0.71 0.02 0.00 0.00 176.95 178.25 1whh s TYR 56 N -2.45 3.00 -1.43 -1.98 1.51 -1.24 -2.61 117.35 112.16 1whh s TYR 56 Ca 0.31 -1.80 -0.13 0.00 -1.01 0.00 0.00 57.07 54.44 1whh s TYR 56 Cb -0.05 -1.97 0.06 0.00 -0.11 0.00 0.00 41.96 39.90 1whh s TYR 56 CO 0.17 -0.80 2.19 0.41 -1.11 0.00 0.00 175.55 176.41 1whh n GLY 57 N 4.58 4.50 3.76 0.71 0.00 0.19 -3.80 105.19 115.13 1whh n GLY 57 Ca -0.18 -1.70 -0.40 0.00 0.00 0.00 0.00 46.02 43.75 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 2.53 3.65 -0.26 -0.61 1.01 -1.18 -2.80 121.20 123.54 1whh s ILE 58 Ca 0.46 1.59 -0.08 0.00 0.00 0.00 0.00 60.65 62.62 1whh s ILE 58 Cb 0.13 -3.98 -0.03 0.00 0.01 0.00 0.00 42.46 38.59 1whh s ILE 58 CO -0.07 0.32 0.09 -0.70 0.00 0.00 0.00 174.94 174.58 1whh s GLU 59 N -1.58 3.62 0.90 2.79 2.12 -1.12 -0.91 118.70 124.53 1whh s GLU 59 Ca 0.46 -0.50 -0.13 0.00 0.36 0.00 0.00 54.97 55.15 1whh s GLU 59 Cb -0.29 -3.37 0.14 0.00 0.26 0.00 0.00 34.13 30.86 1whh s GLU 59 CO 0.37 -0.22 1.20 -0.51 -0.54 0.00 0.00 175.26 175.55 1whh s LEU 60 N 1.62 2.30 -0.17 2.70 1.43 -0.50 -4.01 118.68 122.05 1whh s LEU 60 Ca 0.06 0.71 0.17 0.00 -1.03 0.00 0.00 54.13 54.04 1whh s LEU 60 Cb -0.15 -3.01 -0.24 0.00 0.03 0.00 0.00 46.19 42.82 1whh s LEU 60 CO 0.04 -2.41 0.10 -0.67 0.23 0.00 0.00 176.35 173.64 1whh n ASP 61 N -3.63 0.33 -4.78 2.29 2.03 -1.26 -4.87 116.55 106.65 1whh n ASP 61 Ca 0.09 0.00 -0.26 0.00 0.52 0.00 0.00 54.79 55.15 1whh n ASP 61 Cb 0.60 1.04 -0.06 0.00 -0.72 0.00 0.00 41.12 41.99 1whh n ASP 61 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1whh s GLN 62 N -2.54 2.81 -0.72 -0.67 0.00 -1.26 -5.01 119.66 112.28 1whh s GLN 62 Ca -0.09 -0.94 -0.23 0.00 -0.00 0.00 0.00 55.36 54.10 1whh s GLN 62 Cb 0.06 -2.58 -0.17 0.00 0.00 0.00 0.00 33.01 30.32 1whh s GLN 62 CO 0.78 0.47 1.90 -0.35 0.00 0.00 0.00 175.29 178.09 1whh n PRO 63 N -0.43 1.39 -2.74 9.60 -0.04 -1.26 -4.31 135.00 137.22 1whh n PRO 63 Ca -0.08 -1.80 -0.04 0.00 -0.04 0.00 0.00 63.50 61.54 1whh n PRO 63 Cb 0.55 -2.91 0.07 0.00 -0.04 0.00 0.00 33.50 31.18 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 6.13 0.71 0.00 0.52 -2.24 -0.74 -5.00 114.28 113.66 1whh n THR 64 Ca 0.49 -2.28 0.00 0.00 -2.27 0.00 0.00 64.05 59.99 1whh n THR 64 Cb 0.41 1.04 0.00 0.00 -2.10 0.00 0.00 70.33 69.68 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 -0.71 0.58 2.00 3.38 0.00 0.21 -4.92 105.19 105.73 1whh n GLY 65 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 -4.53 1.61 4.76 -1.09 -4.88 118.16 114.04 1whh n LYS 66 Ca 0.00 0.00 -0.25 0.00 -2.87 0.00 0.00 58.31 55.19 1whh n LYS 66 Cb 0.00 0.00 -0.11 0.00 -1.84 0.00 0.00 35.03 33.08 1whh n LYS 66 CO 0.00 0.00 0.00 -3.38 -1.37 0.00 0.00 177.40 172.65 1whh s HIS 67 N -2.00 2.25 -0.45 2.13 -3.43 -1.11 -4.89 115.29 107.79 1whh s HIS 67 Ca 0.00 -0.72 0.03 0.00 -0.80 0.00 0.00 55.06 53.58 1whh s HIS 67 Cb 0.00 -1.46 0.61 0.00 -1.43 0.00 0.00 32.58 30.30 1whh s HIS 67 CO 0.00 0.33 1.89 -0.40 -2.00 0.00 0.00 174.74 174.56 1whh n ASP 68 N -0.79 4.21 0.00 7.38 5.75 -1.26 -3.33 116.55 128.51 1whh n ASP 68 Ca -0.04 -3.55 0.00 0.00 -0.01 0.00 0.00 54.79 51.19 1whh n ASP 68 Cb 0.66 -0.84 0.00 0.00 -1.03 0.00 0.00 41.12 39.90 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1whh n GLY 69 N -1.02 3.05 3.25 6.12 0.00 -1.26 -4.46 105.19 110.87 1whh n GLY 69 Ca 0.57 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.30 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 0.59 2.68 -0.17 1.61 1.04 -1.26 -0.97 113.70 117.21 1whh s SER 70 Ca 0.00 -0.41 0.00 0.00 0.48 0.00 0.00 55.95 56.02 1whh s SER 70 Cb 0.00 -0.32 0.03 0.00 0.10 0.00 0.00 66.02 65.83 1whh s SER 70 CO 0.00 0.28 -0.11 -0.69 0.98 0.00 0.00 173.24 173.70 1whh s VAL 71 N -0.51 1.55 -1.68 5.02 1.01 0.26 -4.72 120.40 121.34 1whh s VAL 71 Ca 0.08 -0.81 -0.01 0.00 0.00 0.00 0.00 61.98 61.24 1whh s VAL 71 Cb -0.09 -1.57 0.00 0.00 0.00 0.00 0.00 36.38 34.72 1whh s VAL 71 CO -0.01 0.28 0.10 0.49 0.00 0.00 0.00 175.10 175.96 1whh n PHE 72 N 4.74 -1.12 0.00 5.22 3.72 -1.26 -1.61 117.46 127.16 1whh n PHE 72 Ca -0.15 0.09 0.00 0.00 -0.05 0.00 0.00 57.45 57.34 1whh n PHE 72 Cb 0.48 -3.95 0.00 0.00 -0.94 0.00 0.00 39.48 35.07 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 3.04 3.67 1.37 0.00 -1.26 -5.03 105.19 105.87 1whh n GLY 73 Ca -0.22 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.38 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 -2.78 4.44 0.08 1.61 1.01 -0.63 -5.01 120.40 119.12 1whh s VAL 74 Ca 0.00 1.74 -0.08 0.00 0.00 0.00 0.00 61.98 63.64 1whh s VAL 74 Cb 0.00 -4.12 -0.05 0.00 0.00 0.00 0.00 36.38 32.21 1whh s VAL 74 CO 0.00 -0.08 0.36 -0.60 0.00 0.00 0.00 175.10 174.78 1whh s ARG 75 N 2.82 3.68 0.00 2.72 3.52 -1.26 0.92 118.95 131.35 1whh s ARG 75 Ca 0.52 0.05 0.00 0.00 -0.13 0.00 0.00 55.73 56.16 1whh s ARG 75 Cb -0.21 -2.97 0.00 0.00 -1.56 0.00 0.00 34.95 30.21 1whh s ARG 75 CO 0.15 0.55 0.00 0.66 -0.81 0.00 0.00 175.30 175.86 1whh n TYR 76 N 0.73 0.00 -3.65 5.12 4.02 -0.14 -4.97 117.16 118.27 1whh n TYR 76 Ca -0.07 0.00 -0.08 0.00 -0.01 0.00 0.00 57.90 57.74 1whh n TYR 76 Cb 0.52 0.03 -0.02 0.00 -0.02 0.00 0.00 39.34 39.85 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 -1.95 -0.32 -0.58 -0.72 -0.71 -1.21 -4.87 117.98 107.61 1whh s PHE 77 Ca 0.00 0.01 -0.22 0.00 -1.04 0.00 0.00 56.93 55.68 1whh s PHE 77 Cb 0.00 0.62 0.06 0.00 -1.21 0.00 0.00 43.02 42.50 1whh s PHE 77 CO 0.00 -0.94 0.85 0.99 -1.34 0.00 0.00 175.22 174.78 1whh s THR 78 N -3.63 4.52 0.13 -4.49 2.01 -1.26 -4.37 115.64 108.54 1whh s THR 78 Ca 0.07 -0.26 0.07 0.00 0.31 0.00 0.00 61.69 61.88 1whh s THR 78 Cb -0.03 -4.53 -0.04 0.00 0.01 0.00 0.00 72.50 67.91 1whh s THR 78 CO -0.03 -1.17 -0.16 0.00 -0.69 0.00 0.00 174.62 172.57 1whh s ALA 80 N -1.90 0.71 -0.20 0.00 0.00 -1.26 -4.57 121.76 114.54 1whh s ALA 80 Ca 0.09 0.23 -0.34 0.00 0.00 0.00 0.00 51.96 51.95 1whh s ALA 80 Cb -0.06 -3.34 -0.11 0.00 0.00 0.00 0.00 23.12 19.61 1whh s ALA 80 CO 0.04 -3.14 2.02 -2.30 0.00 0.00 0.00 175.76 172.38 1whh n PRO 81 N -4.46 1.75 -3.24 0.00 -0.02 -1.26 -1.97 135.00 125.80 1whh n PRO 81 Ca 0.08 0.58 -0.15 0.00 -2.02 0.00 0.00 63.50 61.99 1whh n PRO 81 Cb 0.53 -2.64 0.08 0.00 -0.02 0.00 0.00 33.50 31.44 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 7.35 -4.64 0.00 -0.52 5.12 -1.24 -4.71 116.66 118.02 1whh n ARG 82 Ca 0.29 0.79 0.00 0.00 -1.93 0.00 0.00 57.85 57.00 1whh n ARG 82 Cb 0.29 -5.56 0.00 0.00 -1.16 0.00 0.00 32.46 26.02 1whh n ARG 82 CO 0.00 0.00 0.00 0.72 -1.93 0.00 0.00 177.63 176.42 1whh n HIS 83 N -3.59 0.00 -2.08 -1.55 8.25 -0.83 0.65 115.22 116.06 1whh n HIS 83 Ca -0.19 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 56.85 1whh n HIS 83 Cb 0.64 0.06 -0.03 0.00 1.12 0.00 0.00 29.99 31.78 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 -4.31 1.84 -0.07 -1.41 0.00 -1.21 -1.41 107.32 100.75 1whh s GLY 84 Ca 0.00 1.22 -0.01 0.00 0.00 0.00 0.00 44.72 45.93 1whh s GLY 84 CO 0.00 2.44 -0.02 -1.34 0.00 0.00 0.00 173.10 174.18 1whh s VAL 85 N 1.06 0.52 -0.39 1.40 -7.23 -0.08 -2.66 120.40 113.02 1whh s VAL 85 Ca 0.66 0.01 -0.17 0.00 -1.81 0.00 0.00 61.98 60.67 1whh s VAL 85 Cb -0.40 -0.63 0.01 0.00 0.56 0.00 0.00 36.38 35.93 1whh s VAL 85 CO 0.31 0.27 0.43 -0.36 -0.31 0.00 0.00 175.10 175.45 1whh s PHE 86 N 1.74 3.18 0.02 2.82 0.08 -1.26 -3.12 117.98 121.45 1whh s PHE 86 Ca 0.02 -0.18 0.05 0.00 0.12 0.00 0.00 56.93 56.94 1whh s PHE 86 Cb -0.13 -2.85 -0.02 0.00 -0.57 0.00 0.00 43.02 39.46 1whh s PHE 86 CO -0.05 -0.60 -0.14 0.00 -0.10 0.00 0.00 175.22 174.33 1whh s ALA 87 N 2.16 1.17 0.36 5.36 0.00 -1.25 -4.92 121.76 124.64 1whh s ALA 87 Ca 0.13 -0.75 -0.27 0.00 0.00 0.00 0.00 51.96 51.07 1whh s ALA 87 Cb -0.17 -0.22 -0.12 0.00 0.00 0.00 0.00 23.12 22.62 1whh s ALA 87 CO 0.13 0.24 1.29 -2.30 0.00 0.00 0.00 175.76 175.13 1whh n PRO 88 N 2.19 2.11 -0.17 0.00 -0.02 -1.26 -3.63 135.00 134.21 1whh n PRO 88 Ca -0.17 0.74 -0.03 0.00 -2.02 0.00 0.00 63.50 62.02 1whh n PRO 88 Cb 0.55 -2.35 0.03 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 2.47 0.19 -0.19 3.55 0.00 -1.89 1.41 119.26 124.81 1whh h ALA 89 Ca -0.47 0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.69 1whh h ALA 89 Cb 1.28 0.55 -0.01 0.00 0.00 0.00 0.00 17.79 19.62 1whh h ALA 89 CO 0.62 -0.53 0.25 0.77 0.00 0.00 0.00 179.25 180.36 1whh h SER 90 N -0.09 0.00 0.93 0.00 0.02 -1.94 0.93 113.55 113.41 1whh h SER 90 Ca 0.25 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.20 1whh h SER 90 Cb 0.48 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.02 1whh h SER 90 CO -0.60 0.00 -0.60 0.03 -1.14 0.00 0.00 176.83 174.53 1whh h ARG 91 N 0.00 0.00 -6.33 3.45 3.08 0.14 -3.46 114.38 111.26 1whh h ARG 91 Ca 0.09 0.00 -0.64 0.00 0.07 0.00 0.00 59.98 59.50 1whh h ARG 91 Cb 0.59 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 30.52 1whh h ARG 91 CO -0.00 0.00 -0.66 0.42 -1.07 0.00 0.00 179.97 178.66 1whh s ILE 92 N -3.18 4.04 0.30 2.04 1.01 0.32 -1.21 121.20 124.52 1whh s ILE 92 Ca 0.06 -1.02 0.11 0.00 0.00 0.00 0.00 60.65 59.80 1whh s ILE 92 Cb 0.13 -2.94 -0.05 0.00 0.01 0.00 0.00 42.46 39.61 1whh s ILE 92 CO 0.72 0.09 -0.17 -1.10 0.00 0.00 0.00 174.94 174.48 1whh s GLN 93 N -2.40 1.72 -0.22 2.79 -0.21 0.29 -4.84 119.66 116.79 1whh s GLN 93 Ca 0.26 -1.82 -0.10 0.00 0.02 0.00 0.00 55.36 53.73 1whh s GLN 93 Cb -0.11 -1.75 -0.05 0.00 1.00 0.00 0.00 33.01 32.10 1whh s GLN 93 CO 0.19 0.28 0.13 1.03 -2.12 0.00 0.00 175.29 174.79 1whh s ARG 94 N -3.54 4.04 -0.05 2.91 0.52 -1.26 -0.65 118.95 120.92 1whh s ARG 94 Ca 0.31 -0.29 -0.08 0.00 -0.52 0.00 0.00 55.73 55.15 1whh s ARG 94 Cb -0.03 -3.44 -0.04 0.00 0.52 0.00 0.00 34.95 31.96 1whh s ARG 94 CO 0.15 0.12 0.36 0.82 0.02 0.00 0.00 175.30 176.77 1whh h ILE 95 N 4.98 0.00 0.00 1.52 1.08 -1.66 -3.38 117.51 120.05 1whh h ILE 95 Ca -0.38 -0.62 -0.69 0.00 -0.39 0.00 0.00 64.86 62.78 1whh h ILE 95 Cb 1.17 0.00 -0.02 0.00 -3.07 0.00 0.00 36.82 34.90 1whh h ILE 95 CO 0.67 0.00 2.96 0.61 -0.69 0.00 0.00 178.15 181.71 1whh n GLY 96 N 1.00 3.97 0.19 5.37 0.00 -1.26 -4.79 105.19 109.67 1whh n GLY 96 Ca -0.03 -1.51 0.00 0.00 0.00 0.00 0.00 46.02 44.48 1whh n GLY 96 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1whh n SER 97 N 6.31 -0.07 0.00 1.61 3.41 -1.26 -5.06 113.62 118.56 1whh n SER 97 Ca 0.52 -1.03 0.00 0.00 -0.26 0.00 0.00 58.87 58.11 1whh n SER 97 Cb 0.38 0.11 0.00 0.00 -0.26 0.00 0.00 64.21 64.44 1whh n SER 97 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1whh n GLY 98 N -0.04 0.91 3.58 5.00 0.00 -1.26 -5.03 105.19 108.34 1whh n GLY 98 Ca 0.00 -0.34 -0.28 0.00 0.00 0.00 0.00 46.02 45.40 1whh n GLY 98 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1whh s PRO 99 N 0.00 2.50 -0.32 1.61 0.04 -1.26 -4.92 135.00 132.65 1whh s PRO 99 Ca 0.00 -1.07 -0.19 0.00 0.04 0.00 0.00 61.00 59.77 1whh s PRO 99 Cb 0.00 -5.22 -0.01 0.00 0.04 0.00 0.00 34.50 29.31 1whh s PRO 99 CO 0.00 -3.92 0.58 -1.54 0.04 0.00 0.00 177.00 172.16 1whh s SER 100 N 6.66 6.42 0.04 6.66 1.04 -1.26 -4.96 113.70 128.29 1whh s SER 100 Ca 0.69 0.28 -0.26 0.00 0.48 0.00 0.00 55.95 57.14 1whh s SER 100 Cb -0.01 -2.30 -0.17 0.00 0.10 0.00 0.00 66.02 63.63 1whh s SER 100 CO 0.12 -0.46 1.45 0.77 0.98 0.00 0.00 173.24 176.09 1whh h SER 101 N 8.28 -0.23 0.00 7.02 4.64 -2.08 -3.57 113.55 127.61 1whh h SER 101 Ca -0.27 -0.16 0.00 0.00 -0.47 0.00 0.00 61.79 60.89 1whh h SER 101 Cb 1.12 0.06 0.00 0.00 -0.31 0.00 0.00 62.40 63.27 1whh h SER 101 CO 0.78 0.03 0.00 0.61 -0.87 0.00 0.00 176.83 177.38