#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 5.98 -1.80 1.61 3.41 -1.26 -4.29 113.62 117.27 1whh n SER 2 Ca 0.00 -3.68 0.00 0.00 -0.26 0.00 0.00 58.87 54.93 1whh n SER 2 Cb 0.00 -0.92 0.06 0.00 -0.26 0.00 0.00 64.21 63.09 1whh n SER 2 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1whh n SER 3 N -0.98 1.68 -0.43 4.04 7.64 -1.26 -5.12 113.62 119.19 1whh n SER 3 Ca 0.60 -2.49 0.05 0.00 1.01 0.00 0.00 58.87 58.05 1whh n SER 3 Cb 1.09 -0.39 -0.02 0.00 -1.01 0.00 0.00 64.21 63.87 1whh n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whh n GLY 4 N -0.20 -2.44 2.00 0.23 0.00 -1.26 -5.04 105.19 98.48 1whh n GLY 4 Ca 0.12 -1.36 0.00 0.00 0.00 0.00 0.00 46.02 44.78 1whh n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whh n SER 5 N -2.91 -0.10 -4.51 1.61 7.64 -1.26 -4.43 113.62 109.66 1whh n SER 5 Ca -0.02 0.12 -0.37 0.00 1.01 0.00 0.00 58.87 59.62 1whh n SER 5 Cb 0.20 0.17 -0.12 0.00 -1.01 0.00 0.00 64.21 63.46 1whh n SER 5 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1whh s SER 6 N -4.06 5.43 0.00 6.43 1.04 -1.26 -4.97 113.70 116.31 1whh s SER 6 Ca 0.00 -0.11 0.00 0.00 0.48 0.00 0.00 55.95 56.32 1whh s SER 6 Cb 0.00 -1.98 0.00 0.00 0.10 0.00 0.00 66.02 64.14 1whh s SER 6 CO 0.00 -0.00 0.00 0.61 0.98 0.00 0.00 173.24 174.83 1whh n GLY 7 N 4.73 0.80 3.63 7.32 0.00 -1.26 -5.18 105.19 115.23 1whh n GLY 7 Ca -0.16 0.39 -0.04 0.00 0.00 0.00 0.00 46.02 46.21 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 -0.00 0.60 -0.51 1.61 2.20 -1.26 -5.11 119.74 117.26 1whh s LYS 8 Ca 0.00 1.13 0.07 0.00 -0.36 0.00 0.00 55.97 56.81 1whh s LYS 8 Cb 0.00 0.29 0.19 0.00 -1.51 0.00 0.00 37.83 36.80 1whh s LYS 8 CO 0.00 -0.14 0.70 -1.54 -0.36 0.00 0.00 175.35 174.00 1whh s SER 9 N 1.88 -1.22 0.65 1.43 1.04 -1.26 -5.00 113.70 111.22 1whh s SER 9 Ca -0.09 -1.84 0.34 0.00 0.48 0.00 0.00 55.95 54.84 1whh s SER 9 Cb -0.06 1.71 1.88 0.00 0.10 0.00 0.00 66.02 69.65 1whh s SER 9 CO -0.19 -0.06 2.08 -0.65 0.98 0.00 0.00 173.24 175.41 1whh h PRO 10 N 5.06 0.00 -0.54 4.02 0.11 -2.02 -1.76 132.00 136.88 1whh h PRO 10 Ca 0.08 0.00 0.16 0.00 0.11 0.00 0.00 66.00 66.34 1whh h PRO 10 Cb 1.09 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.18 1whh h PRO 10 CO 0.04 0.00 0.41 0.66 -0.21 0.00 0.00 178.00 178.90 1whh h SER 11 N 0.00 0.00 -2.75 -2.05 4.64 -2.03 -3.02 113.55 108.35 1whh h SER 11 Ca 0.02 0.00 -0.69 0.00 -0.47 0.00 0.00 61.79 60.65 1whh h SER 11 Cb 0.46 0.00 -0.36 0.00 -0.31 0.00 0.00 62.40 62.18 1whh h SER 11 CO -0.00 0.00 -0.08 -1.20 -0.87 0.00 0.00 176.83 174.68 1whh n SER 12 N -4.23 4.57 0.01 4.97 7.64 -0.66 -4.86 113.62 121.06 1whh n SER 12 Ca 0.10 -3.34 -0.13 0.00 1.01 0.00 0.00 58.87 56.51 1whh n SER 12 Cb 0.64 -0.94 -0.02 0.00 -1.01 0.00 0.00 64.21 62.88 1whh n SER 12 CO 0.00 0.00 0.00 1.55 -3.01 0.00 0.00 175.04 173.58 1whh h PRO 13 N 5.08 0.61 -3.99 1.43 0.13 -1.77 -3.47 132.00 130.02 1whh h PRO 13 Ca 0.19 -0.49 -0.12 0.00 -0.87 0.00 0.00 66.00 64.71 1whh h PRO 13 Cb 0.69 0.10 -0.12 0.00 0.13 0.00 0.00 31.00 31.80 1whh h PRO 13 CO 0.97 1.11 -0.36 -1.54 -0.23 0.00 0.00 178.00 177.96 1whh s SER 14 N -7.03 0.06 0.34 1.44 1.04 -1.26 -4.88 113.70 103.40 1whh s SER 14 Ca -0.08 -0.98 0.00 0.00 0.48 0.00 0.00 55.95 55.37 1whh s SER 14 Cb 0.10 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.66 1whh s SER 14 CO 0.87 -0.91 0.00 0.18 0.98 0.00 0.00 173.24 174.36 1whh n LEU 15 N -0.24 -2.29 0.00 2.42 4.32 -1.26 -4.85 117.00 115.10 1whh n LEU 15 Ca -0.05 0.63 0.00 0.00 -0.02 0.00 0.00 56.01 56.57 1whh n LEU 15 Cb 0.63 2.25 0.00 0.00 -1.62 0.00 0.00 43.42 44.69 1whh n LEU 15 CO 0.26 -0.17 0.00 0.61 -1.22 0.00 0.00 177.39 176.87 1whh n GLY 16 N -0.36 0.05 3.16 -0.72 0.00 -1.26 -5.10 105.19 100.96 1whh n GLY 16 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.05 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 -0.36 -1.51 -0.39 1.61 0.01 -1.26 -5.10 113.70 106.71 1whh s SER 17 Ca 0.00 -0.16 0.05 0.00 1.31 0.00 0.00 55.95 57.14 1whh s SER 17 Cb 0.00 1.93 0.16 0.00 0.21 0.00 0.00 66.02 68.33 1whh s SER 17 CO 0.00 -0.24 0.47 -0.76 0.41 0.00 0.00 173.24 173.12 1whh s LEU 18 N 2.47 -0.59 -0.29 2.44 1.43 -1.26 -5.11 118.68 117.77 1whh s LEU 18 Ca 0.13 -1.30 -0.28 0.00 -1.03 0.00 0.00 54.13 51.66 1whh s LEU 18 Cb -0.07 1.07 -0.05 0.00 0.03 0.00 0.00 46.19 47.17 1whh s LEU 18 CO -0.19 -0.23 2.26 -1.58 0.23 0.00 0.00 176.35 176.85 1whh s GLN 19 N 1.57 2.86 0.07 1.70 2.00 -1.26 -4.55 119.66 122.05 1whh s GLN 19 Ca 0.17 1.85 0.00 0.00 -2.00 0.00 0.00 55.36 55.38 1whh s GLN 19 Cb -0.11 -4.43 0.00 0.00 0.80 0.00 0.00 33.01 29.27 1whh s GLN 19 CO -0.04 -2.42 0.00 0.94 -0.50 0.00 0.00 175.29 173.27 1whh n GLN 20 N 8.83 0.00 -3.69 1.67 -0.06 -1.26 -5.11 117.38 117.75 1whh n GLN 20 Ca 0.31 0.00 -0.11 0.00 -2.00 0.00 0.00 57.00 55.20 1whh n GLN 20 Cb 0.48 0.00 -0.12 0.00 -4.06 0.00 0.00 30.24 26.54 1whh n GLN 20 CO 0.00 0.00 0.00 0.50 -0.20 0.00 0.00 177.06 177.36 1whh s ARG 21 N -2.00 0.27 0.03 3.69 3.52 -1.26 -5.16 118.95 118.03 1whh s ARG 21 Ca 0.00 0.74 -0.04 0.00 -0.13 0.00 0.00 55.73 56.30 1whh s ARG 21 Cb 0.00 0.00 -0.01 0.00 -1.56 0.00 0.00 34.95 33.38 1whh s ARG 21 CO 0.00 -0.20 0.06 -2.00 -0.81 0.00 0.00 175.30 172.35 1whh s GLU 22 N 1.80 0.51 -0.06 5.12 2.12 -1.26 -4.94 118.70 121.98 1whh s GLU 22 Ca -0.06 -0.69 -0.15 0.00 0.36 0.00 0.00 54.97 54.43 1whh s GLU 22 Cb -0.10 0.20 0.03 0.00 0.26 0.00 0.00 34.13 34.51 1whh s GLU 22 CO -0.11 -0.12 0.35 0.20 -0.54 0.00 0.00 175.26 175.04 1whh s GLY 23 N -1.90 -0.22 -0.14 -1.50 0.00 -1.26 -5.16 107.32 97.15 1whh s GLY 23 Ca -0.08 0.64 -0.06 0.00 0.00 0.00 0.00 44.72 45.21 1whh s GLY 23 CO -0.03 0.45 0.31 0.00 0.00 0.00 0.00 173.10 173.82 1whh s ALA 24 N -0.73 -0.73 -0.04 3.20 0.00 -1.26 -5.07 121.76 117.13 1whh s ALA 24 Ca -0.08 1.15 -0.01 0.00 0.00 0.00 0.00 51.96 53.02 1whh s ALA 24 Cb -0.04 -0.90 -0.00 0.00 0.00 0.00 0.00 23.12 22.18 1whh s ALA 24 CO 0.03 -0.41 -0.02 -0.22 0.00 0.00 0.00 175.76 175.14 1whh h LYS 25 N 7.63 0.00 0.00 0.00 1.63 -1.94 -3.50 116.57 120.40 1whh h LYS 25 Ca -0.29 0.00 -0.24 0.00 -0.85 0.00 0.00 60.65 59.27 1whh h LYS 25 Cb 1.14 0.00 -0.05 0.00 -0.60 0.00 0.00 32.23 32.73 1whh h LYS 25 CO 0.25 0.00 -0.18 0.00 -3.45 0.00 0.00 179.45 176.07 1whh n ALA 26 N -2.42 0.18 -4.21 5.00 0.00 -1.26 -4.96 120.51 112.84 1whh n ALA 26 Ca -0.01 -0.85 -0.21 0.00 0.00 0.00 0.00 53.44 52.37 1whh n ALA 26 Cb 0.03 0.49 -0.06 0.00 0.00 0.00 0.00 19.45 19.91 1whh n ALA 26 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1whh n GLU 27 N -0.45 0.55 -2.23 0.00 1.02 -1.26 -5.11 120.64 113.16 1whh n GLU 27 Ca -0.07 -2.79 -0.42 0.00 -0.02 0.00 0.00 57.16 53.86 1whh n GLU 27 Cb 0.24 1.73 -0.03 0.00 -0.02 0.00 0.00 31.44 33.36 1whh n GLU 27 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1whh s VAL 28 N -2.89 3.90 0.00 2.62 1.01 -1.26 -3.69 120.40 120.09 1whh s VAL 28 Ca 0.21 1.15 0.00 0.00 0.00 0.00 0.00 61.98 63.34 1whh s VAL 28 Cb 0.01 -3.74 0.00 0.00 0.00 0.00 0.00 36.38 32.65 1whh s VAL 28 CO 0.15 -0.07 0.00 0.61 0.00 0.00 0.00 175.10 175.79 1whh n GLY 29 N 3.78 0.60 3.44 4.51 0.00 0.28 -5.01 105.19 112.80 1whh n GLY 29 Ca 0.15 -0.34 -0.14 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.17 -0.55 0.29 1.61 2.15 -1.24 -4.97 116.67 111.79 1whh s ASP 30 Ca 0.00 0.98 -0.30 0.00 0.43 0.00 0.00 52.55 53.66 1whh s ASP 30 Cb 0.00 0.99 -0.12 0.00 -0.30 0.00 0.00 42.92 43.49 1whh s ASP 30 CO 0.00 -0.27 1.61 0.00 -0.17 0.00 0.00 175.17 176.35 1whh n GLN 31 N 2.42 2.75 -4.24 4.34 6.02 -1.26 -2.81 117.38 124.60 1whh n GLN 31 Ca -0.15 0.98 -0.18 0.00 -0.01 0.00 0.00 57.00 57.63 1whh n GLN 31 Cb 0.56 -2.77 -0.07 0.00 1.02 0.00 0.00 30.24 28.98 1whh n GLN 31 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 1whh s VAL 32 N 0.04 0.00 -0.21 5.09 -7.23 0.12 -2.87 120.40 115.35 1whh s VAL 32 Ca 0.64 -1.91 -0.04 0.00 -1.81 0.00 0.00 61.98 58.86 1whh s VAL 32 Cb -0.49 -2.54 0.09 0.00 0.56 0.00 0.00 36.38 34.00 1whh s VAL 32 CO 0.48 0.00 0.17 -0.22 -0.31 0.00 0.00 175.10 175.22 1whh s LEU 33 N -3.35 0.13 -0.10 1.32 2.96 -0.53 -1.74 118.68 117.37 1whh s LEU 33 Ca 0.39 -0.54 -0.30 0.00 -0.22 0.00 0.00 54.13 53.46 1whh s LEU 33 Cb 0.02 0.07 -0.02 0.00 0.50 0.00 0.00 46.19 46.76 1whh s LEU 33 CO 0.26 -0.35 1.08 -0.69 -1.32 0.00 0.00 176.35 175.33 1whh s VAL 34 N 2.23 4.58 -1.81 1.68 1.01 0.20 -1.40 120.40 126.88 1whh s VAL 34 Ca 0.06 1.87 0.00 0.00 0.00 0.00 0.00 61.98 63.90 1whh s VAL 34 Cb -0.16 -4.20 0.00 0.00 0.00 0.00 0.00 36.38 32.02 1whh s VAL 34 CO -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 175.10 174.92 1whh n ALA 35 N 5.25 -0.51 -2.28 5.51 0.00 -0.65 -1.52 120.51 126.31 1whh n ALA 35 Ca 0.10 0.22 -0.17 0.00 0.00 0.00 0.00 53.44 53.58 1whh n ALA 35 Cb 0.47 -2.02 -0.02 0.00 0.00 0.00 0.00 19.45 17.89 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 -0.17 1.82 0.00 0.00 -1.21 -4.73 105.19 100.16 1whh n GLY 36 Ca -0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.81 0.00 -2.08 1.61 6.02 -0.57 -5.05 117.38 114.50 1whh n GLN 37 Ca -0.20 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.36 1whh n GLN 37 Cb 0.64 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 -0.91 3.29 0.04 -1.09 1.02 -0.72 -4.81 119.74 116.55 1whh s LYS 38 Ca 0.00 1.20 -0.21 0.00 0.02 0.00 0.00 55.97 56.98 1whh s LYS 38 Cb 0.00 -4.19 -0.06 0.00 -0.52 0.00 0.00 37.83 33.06 1whh s LYS 38 CO 0.00 -1.92 0.62 -1.14 -0.92 0.00 0.00 175.35 171.99 1whh s GLN 39 N 5.70 4.32 0.00 1.68 0.74 -1.26 0.59 119.66 131.43 1whh s GLN 39 Ca 0.74 0.81 0.00 0.00 0.05 0.00 0.00 55.36 56.96 1whh s GLN 39 Cb -0.19 -3.30 0.00 0.00 1.10 0.00 0.00 33.01 30.61 1whh s GLN 39 CO 0.32 0.46 0.00 0.41 -0.55 0.00 0.00 175.29 175.93 1whh n GLY 40 N 2.13 2.61 2.93 2.59 0.00 -0.71 -4.68 105.19 110.05 1whh n GLY 40 Ca -0.07 -0.84 -0.20 0.00 0.00 0.00 0.00 46.02 44.90 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 -2.97 0.62 0.13 -0.61 1.01 -1.26 0.16 121.20 118.28 1whh s ILE 41 Ca 0.00 -0.20 -0.31 0.00 0.00 0.00 0.00 60.65 60.14 1whh s ILE 41 Cb 0.00 -0.61 -0.11 0.00 0.01 0.00 0.00 42.46 41.76 1whh s ILE 41 CO 0.00 0.23 1.84 -0.69 0.00 0.00 0.00 174.94 176.32 1whh s VAL 42 N 0.68 2.46 -0.10 2.92 1.01 -1.12 -2.51 120.40 123.74 1whh s VAL 42 Ca -0.10 0.01 0.07 0.00 0.00 0.00 0.00 61.98 61.96 1whh s VAL 42 Cb -0.13 -3.00 -0.11 0.00 0.00 0.00 0.00 36.38 33.14 1whh s VAL 42 CO 0.01 0.00 -0.01 0.54 0.00 0.00 0.00 175.10 175.64 1whh n ARG 43 N 5.62 1.83 -3.55 2.72 5.12 -0.87 -0.56 116.66 126.97 1whh n ARG 43 Ca 0.18 0.02 -0.21 0.00 -1.93 0.00 0.00 57.85 55.90 1whh n ARG 43 Cb 0.38 -1.25 -0.15 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 -2.24 -0.09 -0.22 -1.55 5.36 -1.18 -4.87 117.98 113.19 1whh s PHE 44 Ca -0.08 0.06 -0.06 0.00 -0.96 0.00 0.00 56.93 55.89 1whh s PHE 44 Cb 0.03 -0.48 -0.02 0.00 -0.34 0.00 0.00 43.02 42.21 1whh s PHE 44 CO 0.37 -0.53 0.02 -0.47 -1.46 0.00 0.00 175.22 173.14 1whh s TYR 45 N 2.25 3.05 -3.76 10.12 5.04 -1.26 0.66 117.35 133.45 1whh s TYR 45 Ca 0.05 -0.48 0.00 0.00 -2.44 0.00 0.00 57.07 54.20 1whh s TYR 45 Cb -0.15 -2.13 0.00 0.00 0.35 0.00 0.00 41.96 40.02 1whh s TYR 45 CO -0.10 -0.29 0.00 0.41 -1.34 0.00 0.00 175.55 174.22 1whh n GLY 46 N 4.48 -2.45 3.77 8.97 0.00 -0.99 -5.03 105.19 113.94 1whh n GLY 46 Ca -0.17 -1.25 -0.34 0.00 0.00 0.00 0.00 46.02 44.27 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 -1.98 2.97 0.53 1.61 1.02 -1.26 -2.06 119.74 120.57 1whh s LYS 47 Ca 0.00 1.49 0.05 0.00 0.02 0.00 0.00 55.97 57.53 1whh s LYS 47 Cb 0.00 -1.96 0.02 0.00 -0.52 0.00 0.00 37.83 35.37 1whh s LYS 47 CO 0.00 -1.13 0.34 0.95 -0.92 0.00 0.00 175.35 174.59 1whh s THR 48 N -2.12 1.68 -0.16 2.17 -4.23 -1.25 -4.90 115.64 106.83 1whh s THR 48 Ca 0.69 -1.56 0.12 0.00 -1.18 0.00 0.00 61.69 59.76 1whh s THR 48 Cb -0.22 -2.24 -0.19 0.00 1.34 0.00 0.00 72.50 71.19 1whh s THR 48 CO 0.36 0.00 0.02 0.47 -0.54 0.00 0.00 174.62 174.94 1whh n ASP 49 N -1.66 1.30 0.04 3.99 9.92 -1.26 -4.53 116.55 124.35 1whh n ASP 49 Ca -0.04 -0.01 -0.19 0.00 -0.53 0.00 0.00 54.79 54.02 1whh n ASP 49 Cb 0.64 0.73 -0.09 0.00 -0.64 0.00 0.00 41.12 41.77 1whh n ASP 49 CO 0.00 0.00 0.00 2.19 0.13 0.00 0.00 177.20 179.52 1whh h PHE 50 N 0.00 0.97 -3.99 1.24 -0.00 -1.97 -3.45 116.94 109.74 1whh h PHE 50 Ca -0.43 -0.51 -0.40 0.00 -0.00 0.00 0.00 57.97 56.63 1whh h PHE 50 Cb 1.93 -0.12 -0.24 0.00 -0.00 0.00 0.00 35.95 37.53 1whh h PHE 50 CO 0.00 1.35 -0.78 0.00 -0.00 0.00 0.00 178.31 178.88 1whh s ALA 51 N -3.38 1.02 1.05 12.09 0.00 -1.26 -5.16 121.76 126.12 1whh s ALA 51 Ca -0.09 -0.82 -0.05 0.00 0.00 0.00 0.00 51.96 51.00 1whh s ALA 51 Cb 0.07 -0.12 0.07 0.00 0.00 0.00 0.00 23.12 23.15 1whh s ALA 51 CO 0.91 0.16 0.31 -0.35 0.00 0.00 0.00 175.76 176.79 1whh n PRO 52 N 1.74 -1.20 0.00 0.00 -0.04 -1.26 -3.81 135.00 130.44 1whh n PRO 52 Ca -0.19 -0.49 0.00 0.00 -0.04 0.00 0.00 63.50 62.78 1whh n PRO 52 Cb 0.55 -0.41 0.00 0.00 -0.04 0.00 0.00 33.50 33.60 1whh n PRO 52 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1whh n GLY 53 N 1.22 -0.77 3.67 0.55 0.00 -1.26 -4.75 105.19 103.84 1whh n GLY 53 Ca 0.04 -1.10 -0.34 0.00 0.00 0.00 0.00 46.02 44.62 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 3.10 0.24 1.61 1.51 -1.26 -3.99 117.35 118.56 1whh s TYR 54 Ca 0.00 0.13 0.02 0.00 -1.01 0.00 0.00 57.07 56.22 1whh s TYR 54 Cb 0.00 -1.74 -0.05 0.00 -0.11 0.00 0.00 41.96 40.06 1whh s TYR 54 CO 0.00 0.45 0.04 -1.58 -1.11 0.00 0.00 175.55 173.34 1whh s TRP 55 N -0.94 1.52 -0.20 2.71 0.52 -0.87 -4.50 118.94 117.18 1whh s TRP 55 Ca 0.15 -1.03 0.01 0.00 0.02 0.00 0.00 56.10 55.26 1whh s TRP 55 Cb -0.11 -0.90 0.03 0.00 -1.15 0.00 0.00 33.47 31.34 1whh s TRP 55 CO 0.05 -0.16 -0.16 0.71 0.02 0.00 0.00 176.95 177.41 1whh s TYR 56 N -3.56 2.76 -1.46 -1.98 1.51 -1.23 -2.36 117.35 111.02 1whh s TYR 56 Ca 0.31 -1.73 -0.13 0.00 -1.01 0.00 0.00 57.07 54.51 1whh s TYR 56 Cb 0.07 -1.84 0.04 0.00 -0.11 0.00 0.00 41.96 40.11 1whh s TYR 56 CO 0.10 -0.80 2.31 0.41 -1.11 0.00 0.00 175.55 176.46 1whh n GLY 57 N 4.61 4.45 3.75 0.71 0.00 0.21 -3.65 105.19 115.27 1whh n GLY 57 Ca -0.18 -1.64 -0.41 0.00 0.00 0.00 0.00 46.02 43.79 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 2.65 3.51 -0.33 -0.61 1.01 -0.97 -2.05 121.20 124.41 1whh s ILE 58 Ca 0.50 1.41 -0.11 0.00 0.00 0.00 0.00 60.65 62.45 1whh s ILE 58 Cb 0.14 -3.90 0.00 0.00 0.01 0.00 0.00 42.46 38.71 1whh s ILE 58 CO -0.08 0.29 0.18 -0.70 0.00 0.00 0.00 174.94 174.64 1whh s GLU 59 N -0.98 3.23 1.26 2.79 -6.30 -1.04 0.08 118.70 117.73 1whh s GLU 59 Ca 0.48 -0.80 -0.21 0.00 -2.50 0.00 0.00 54.97 51.94 1whh s GLU 59 Cb -0.32 -3.65 0.31 0.00 0.00 0.00 0.00 34.13 30.47 1whh s GLU 59 CO 0.40 -0.50 1.10 1.28 0.02 0.00 0.00 175.26 177.56 1whh n LEU 60 N 5.01 0.00 -0.06 2.70 4.77 -0.52 -4.02 117.00 124.88 1whh n LEU 60 Ca -0.13 -1.17 -0.07 0.00 -0.03 0.00 0.00 56.01 54.61 1whh n LEU 60 Cb 0.48 -1.02 -0.08 0.00 -2.33 0.00 0.00 43.42 40.48 1whh n LEU 60 CO 0.35 -2.20 -0.89 0.47 -1.33 0.00 0.00 177.39 173.79 1whh n ASP 61 N -4.93 2.59 -4.69 -1.43 8.00 -1.26 -4.88 116.55 109.96 1whh n ASP 61 Ca 0.15 -0.03 -0.32 0.00 0.71 0.00 0.00 54.79 55.31 1whh n ASP 61 Cb 0.60 0.36 -0.08 0.00 -0.02 0.00 0.00 41.12 41.98 1whh n ASP 61 CO 0.00 0.00 0.00 -1.10 -0.39 0.00 0.00 177.20 175.71 1whh s GLN 62 N -2.27 2.71 -0.75 -1.24 -1.52 -1.26 -5.02 119.66 110.31 1whh s GLN 62 Ca -0.11 -0.69 -0.25 0.00 -1.95 0.00 0.00 55.36 52.36 1whh s GLN 62 Cb 0.04 -2.63 -0.14 0.00 -0.22 0.00 0.00 33.01 30.07 1whh s GLN 62 CO 0.39 0.59 2.41 -2.30 -0.25 0.00 0.00 175.29 176.13 1whh n PRO 63 N 1.09 0.62 -1.78 2.91 -0.02 -1.26 -4.36 135.00 132.20 1whh n PRO 63 Ca -0.13 -0.66 -0.01 0.00 -2.02 0.00 0.00 63.50 60.68 1whh n PRO 63 Cb 0.52 -3.52 0.04 0.00 -0.02 0.00 0.00 33.50 30.52 1whh n PRO 63 CO 0.00 0.00 0.00 -2.37 1.98 0.00 0.00 175.50 175.11 1whh n THR 64 N 8.51 0.00 0.00 3.45 5.66 -0.54 -5.04 114.28 126.31 1whh n THR 64 Ca 0.46 -0.32 0.00 0.00 -3.05 0.00 0.00 64.05 61.15 1whh n THR 64 Cb 0.43 0.62 0.00 0.00 -1.55 0.00 0.00 70.33 69.84 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 -0.49 0.63 1.80 1.09 0.00 0.28 -4.95 105.19 103.55 1whh n GLY 65 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.95 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 0.00 -4.57 1.61 5.02 -1.21 -4.89 118.16 114.12 1whh n LYS 66 Ca 0.00 0.00 -0.28 0.00 -2.02 0.00 0.00 58.31 56.01 1whh n LYS 66 Cb 0.00 -0.10 -0.08 0.00 -0.02 0.00 0.00 35.03 34.83 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 1.79 -0.57 2.13 -3.43 -1.11 -4.89 115.29 107.21 1whh s HIS 67 Ca 0.00 -1.26 0.01 0.00 -0.80 0.00 0.00 55.06 53.01 1whh s HIS 67 Cb 0.00 -1.24 0.52 0.00 -1.43 0.00 0.00 32.58 30.43 1whh s HIS 67 CO 0.00 -0.23 1.94 -3.47 -2.00 0.00 0.00 174.74 170.98 1whh n ASP 68 N -1.38 6.13 0.00 7.38 -0.08 -1.26 -2.81 116.55 124.53 1whh n ASP 68 Ca -0.09 -3.73 0.00 0.00 -1.51 0.00 0.00 54.79 49.46 1whh n ASP 68 Cb 0.65 -0.89 0.00 0.00 2.34 0.00 0.00 41.12 43.22 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1whh n GLY 69 N -0.99 2.71 3.91 0.27 0.00 -1.26 -4.59 105.19 105.24 1whh n GLY 69 Ca 0.60 -0.54 -0.21 0.00 0.00 0.00 0.00 46.02 45.87 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 0.17 5.82 -0.17 1.61 1.04 -1.26 -1.83 113.70 119.08 1whh s SER 70 Ca 0.00 -0.19 -0.05 0.00 0.48 0.00 0.00 55.95 56.19 1whh s SER 70 Cb 0.00 -1.41 0.08 0.00 0.10 0.00 0.00 66.02 64.79 1whh s SER 70 CO 0.00 -0.21 0.30 -0.69 0.98 0.00 0.00 173.24 173.62 1whh s VAL 71 N -2.13 -0.47 -1.52 5.02 1.01 0.47 -4.86 120.40 117.92 1whh s VAL 71 Ca 0.38 0.16 -0.05 0.00 0.00 0.00 0.00 61.98 62.47 1whh s VAL 71 Cb -0.08 -0.56 0.01 0.00 0.00 0.00 0.00 36.38 35.74 1whh s VAL 71 CO 0.28 0.03 0.65 0.49 0.00 0.00 0.00 175.10 176.55 1whh n PHE 72 N 5.35 -2.01 -1.74 5.22 3.01 -1.26 -2.02 117.46 124.01 1whh n PHE 72 Ca -0.06 0.56 0.00 0.00 1.01 0.00 0.00 57.45 58.96 1whh n PHE 72 Cb 0.50 -4.51 0.00 0.00 -0.01 0.00 0.00 39.48 35.45 1whh n PHE 72 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1whh n GLY 73 N -1.56 0.44 2.72 1.37 0.00 -1.26 -5.04 105.19 101.86 1whh n GLY 73 Ca -0.10 -0.88 -0.29 0.00 0.00 0.00 0.00 46.02 44.74 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 -2.00 0.65 0.06 1.61 1.01 -0.85 -5.12 120.40 115.76 1whh s VAL 74 Ca 0.00 -0.96 -0.30 0.00 0.00 0.00 0.00 61.98 60.72 1whh s VAL 74 Cb 0.00 -1.32 -0.05 0.00 0.00 0.00 0.00 36.38 35.01 1whh s VAL 74 CO 0.00 -0.45 1.07 -0.60 0.00 0.00 0.00 175.10 175.12 1whh s ARG 75 N 1.76 4.54 -0.18 2.72 3.52 -1.26 -0.39 118.95 129.66 1whh s ARG 75 Ca 0.04 1.58 -0.05 0.00 -0.13 0.00 0.00 55.73 57.18 1whh s ARG 75 Cb -0.17 -3.38 -0.09 0.00 -1.56 0.00 0.00 34.95 29.74 1whh s ARG 75 CO -0.18 -0.07 -0.20 0.66 -0.81 0.00 0.00 175.30 174.71 1whh n TYR 76 N 3.54 0.00 -3.57 5.12 4.02 -0.76 -4.95 117.16 120.56 1whh n TYR 76 Ca 0.06 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.82 1whh n TYR 76 Cb 0.48 -0.66 -0.05 0.00 -0.02 0.00 0.00 39.34 39.10 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 -2.34 -0.39 -0.37 -0.72 -0.71 -1.24 -4.86 117.98 107.35 1whh s PHE 77 Ca -0.24 0.33 -0.29 0.00 -1.04 0.00 0.00 56.93 55.69 1whh s PHE 77 Cb 0.08 0.35 0.02 0.00 -1.21 0.00 0.00 43.02 42.27 1whh s PHE 77 CO 0.35 -0.68 1.09 -0.08 -1.34 0.00 0.00 175.22 174.57 1whh s THR 78 N -2.90 4.42 0.02 -4.49 -1.32 -1.26 -4.48 115.64 105.62 1whh s THR 78 Ca -0.03 1.59 -0.11 0.00 -1.21 0.00 0.00 61.69 61.93 1whh s THR 78 Cb -0.00 -4.47 0.01 0.00 -1.51 0.00 0.00 72.50 66.52 1whh s THR 78 CO -0.05 -0.64 0.22 0.00 -2.21 0.00 0.00 174.62 171.93 1whh n ALA 80 N 1.00 -2.65 -1.70 0.00 0.00 -1.26 -4.61 120.51 111.29 1whh n ALA 80 Ca -0.20 -1.04 -0.42 0.00 0.00 0.00 0.00 53.44 51.77 1whh n ALA 80 Cb 0.57 -1.96 -0.03 0.00 0.00 0.00 0.00 19.45 18.03 1whh n ALA 80 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1whh s PRO 81 N -4.27 4.14 -1.01 0.00 0.04 -1.26 -2.49 135.00 130.15 1whh s PRO 81 Ca 0.66 2.58 -0.00 0.00 0.04 0.00 0.00 61.00 64.28 1whh s PRO 81 Cb -0.23 -4.05 -0.00 0.00 0.04 0.00 0.00 34.50 30.26 1whh s PRO 81 CO 0.64 -0.93 0.84 0.54 0.04 0.00 0.00 177.00 178.14 1whh n ARG 82 N 7.18 -5.47 0.00 4.56 1.74 -1.17 -4.71 116.66 118.79 1whh n ARG 82 Ca 0.19 0.72 0.00 0.00 -0.77 0.00 0.00 57.85 57.99 1whh n ARG 82 Cb 0.41 -5.34 0.00 0.00 -1.02 0.00 0.00 32.46 26.51 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 -3.62 0.00 -2.00 -1.55 8.25 -1.04 0.10 115.22 115.37 1whh n HIS 83 Ca -0.24 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 56.80 1whh n HIS 83 Cb 0.64 0.07 -0.03 0.00 1.12 0.00 0.00 29.99 31.80 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 -4.86 1.57 -0.06 -1.41 0.00 -1.22 -1.43 107.32 99.91 1whh s GLY 84 Ca 0.00 1.02 0.03 0.00 0.00 0.00 0.00 44.72 45.77 1whh s GLY 84 CO 0.00 2.96 -0.16 -1.34 0.00 0.00 0.00 173.10 174.56 1whh s VAL 85 N 3.53 1.39 -0.29 1.40 -7.23 0.11 -2.73 120.40 116.58 1whh s VAL 85 Ca 0.73 -0.66 -0.09 0.00 -1.81 0.00 0.00 61.98 60.15 1whh s VAL 85 Cb -0.35 -1.22 -0.02 0.00 0.56 0.00 0.00 36.38 35.34 1whh s VAL 85 CO 0.30 0.41 0.14 -0.36 -0.31 0.00 0.00 175.10 175.28 1whh s PHE 86 N 0.34 3.16 0.01 2.82 0.08 -1.26 -2.29 117.98 120.84 1whh s PHE 86 Ca -0.10 -0.34 0.02 0.00 0.12 0.00 0.00 56.93 56.63 1whh s PHE 86 Cb -0.14 -2.33 -0.01 0.00 -0.57 0.00 0.00 43.02 39.97 1whh s PHE 86 CO 0.04 -0.35 -0.08 0.00 -0.10 0.00 0.00 175.22 174.73 1whh s ALA 87 N 1.65 0.63 0.42 5.36 0.00 -1.24 -4.92 121.76 123.66 1whh s ALA 87 Ca 0.06 -0.49 -0.26 0.00 0.00 0.00 0.00 51.96 51.27 1whh s ALA 87 Cb -0.16 -0.09 -0.10 0.00 0.00 0.00 0.00 23.12 22.77 1whh s ALA 87 CO 0.07 0.10 1.34 -2.30 0.00 0.00 0.00 175.76 174.96 1whh n PRO 88 N 2.37 2.10 -0.19 0.00 -0.02 -1.26 -3.55 135.00 134.46 1whh n PRO 88 Ca -0.16 0.75 -0.03 0.00 -2.02 0.00 0.00 63.50 62.04 1whh n PRO 88 Cb 0.56 -2.47 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 2.27 0.27 -0.18 3.55 0.00 -1.89 1.43 119.26 124.72 1whh h ALA 89 Ca -0.49 0.21 0.05 0.00 0.00 0.00 0.00 54.91 54.68 1whh h ALA 89 Cb 1.28 0.52 -0.01 0.00 0.00 0.00 0.00 17.79 19.58 1whh h ALA 89 CO 0.61 -0.49 0.25 1.03 0.00 0.00 0.00 179.25 180.64 1whh h SER 90 N -0.05 0.00 0.59 0.00 0.87 -1.97 0.85 113.55 113.84 1whh h SER 90 Ca 0.26 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.82 1whh h SER 90 Cb 0.46 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.42 1whh h SER 90 CO -0.61 0.00 -0.72 0.54 -0.53 0.00 0.00 176.83 175.51 1whh n ARG 91 N -3.60 0.19 -4.15 2.24 1.74 0.46 -4.89 116.66 108.65 1whh n ARG 91 Ca 0.02 0.03 -0.31 0.00 -0.77 0.00 0.00 57.85 56.81 1whh n ARG 91 Cb 0.36 -1.59 -0.08 0.00 -1.02 0.00 0.00 32.46 30.13 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 -3.12 4.28 0.40 0.55 1.01 0.29 -1.63 121.20 122.98 1whh s ILE 92 Ca 0.07 -0.74 0.08 0.00 0.00 0.00 0.00 60.65 60.05 1whh s ILE 92 Cb 0.15 -3.00 -0.07 0.00 0.01 0.00 0.00 42.46 39.55 1whh s ILE 92 CO 0.74 0.23 0.04 -1.10 0.00 0.00 0.00 174.94 174.86 1whh s GLN 93 N -2.03 2.03 0.14 2.79 -0.21 -0.49 -4.84 119.66 117.04 1whh s GLN 93 Ca 0.24 -1.99 0.07 0.00 0.02 0.00 0.00 55.36 53.71 1whh s GLN 93 Cb -0.12 -1.76 -0.04 0.00 1.00 0.00 0.00 33.01 32.09 1whh s GLN 93 CO 0.16 -0.03 -0.04 0.50 -2.12 0.00 0.00 175.29 173.76 1whh s ARG 94 N -3.75 2.31 0.00 2.91 3.52 -1.26 -1.45 118.95 121.22 1whh s ARG 94 Ca 0.36 -1.05 0.00 0.00 -0.13 0.00 0.00 55.73 54.91 1whh s ARG 94 Cb 0.07 -2.35 0.00 0.00 -1.56 0.00 0.00 34.95 31.10 1whh s ARG 94 CO 0.19 0.48 0.00 -0.89 -0.81 0.00 0.00 175.30 174.28 1whh n ILE 95 N 0.27 0.00 -0.25 4.11 5.41 -1.14 -4.91 119.36 122.85 1whh n ILE 95 Ca -0.11 0.00 -0.30 0.00 1.00 0.00 0.00 62.75 63.34 1whh n ILE 95 Cb 0.54 -0.59 0.29 0.00 -0.71 0.00 0.00 39.64 39.16 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 2.15 -3.77 2.89 7.39 0.00 -1.25 -5.04 105.19 107.56 1whh n GLY 96 Ca 0.00 -1.64 -0.15 0.00 0.00 0.00 0.00 46.02 44.24 1whh n GLY 96 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whh s SER 97 N -2.99 0.33 0.00 1.61 0.01 -1.26 -5.01 113.70 106.39 1whh s SER 97 Ca 0.66 -0.04 0.00 0.00 1.31 0.00 0.00 55.95 57.88 1whh s SER 97 Cb -0.12 -0.08 0.00 0.00 0.21 0.00 0.00 66.02 66.02 1whh s SER 97 CO 0.56 -0.00 0.00 0.61 0.41 0.00 0.00 173.24 174.81 1whh n GLY 98 N 3.31 1.85 3.53 3.44 0.00 -1.26 -5.08 105.19 110.99 1whh n GLY 98 Ca -0.16 -0.61 -0.32 0.00 0.00 0.00 0.00 46.02 44.93 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 -0.43 0.55 -0.85 1.61 -0.02 -1.26 -4.74 135.00 129.87 1whh n PRO 99 Ca 0.00 -0.16 -0.00 0.00 -2.02 0.00 0.00 63.50 61.32 1whh n PRO 99 Cb 0.00 -2.69 0.18 0.00 -0.02 0.00 0.00 33.50 30.97 1whh n PRO 99 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 1whh n SER 100 N 13.81 2.32 -0.02 2.55 3.41 -1.26 -4.77 113.62 129.66 1whh n SER 100 Ca 0.50 -3.87 -0.02 0.00 -0.26 0.00 0.00 58.87 55.21 1whh n SER 100 Cb 0.34 -0.52 -0.01 0.00 -0.26 0.00 0.00 64.21 63.76 1whh n SER 100 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1whh n SER 101 N -1.06 0.67 0.00 4.04 2.88 -1.26 -5.17 113.62 113.73 1whh n SER 101 Ca 0.25 0.11 0.13 0.00 -1.33 0.00 0.00 58.87 58.03 1whh n SER 101 Cb 0.77 -0.45 0.80 0.00 -0.75 0.00 0.00 64.21 64.58 1whh n SER 101 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42