#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 0.15 -0.56 1.61 0.01 -1.26 -5.12 113.70 108.54 1whh s SER 2 Ca 0.00 -0.13 -0.13 0.00 1.31 0.00 0.00 55.95 56.99 1whh s SER 2 Cb 0.00 0.01 0.14 0.00 0.21 0.00 0.00 66.02 66.38 1whh s SER 2 CO 0.00 -0.06 0.48 -0.55 0.41 0.00 0.00 173.24 173.52 1whh s SER 3 N -0.38 6.07 1.07 2.44 0.15 -1.26 -5.07 113.70 116.73 1whh s SER 3 Ca -0.03 -1.98 -0.06 0.00 0.70 0.00 0.00 55.95 54.57 1whh s SER 3 Cb -0.03 -2.13 0.09 0.00 -1.71 0.00 0.00 66.02 62.24 1whh s SER 3 CO -0.00 -0.75 0.35 0.61 1.20 0.00 0.00 173.24 174.65 1whh n GLY 4 N 4.92 -2.36 3.68 9.45 0.00 -1.26 -5.10 105.19 114.51 1whh n GLY 4 Ca -0.08 -1.49 -0.04 0.00 0.00 0.00 0.00 46.02 44.40 1whh n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whh s SER 5 N -2.44 -0.22 -0.16 1.61 0.15 -1.26 -5.09 113.70 106.29 1whh s SER 5 Ca 0.22 -0.27 -0.11 0.00 0.70 0.00 0.00 55.95 56.49 1whh s SER 5 Cb -0.02 0.43 -0.07 0.00 -1.71 0.00 0.00 66.02 64.65 1whh s SER 5 CO 0.17 -0.77 -0.25 -1.54 1.20 0.00 0.00 173.24 172.04 1whh n SER 6 N -0.41 1.51 0.00 5.45 3.41 -1.26 -5.03 113.62 117.29 1whh n SER 6 Ca -0.07 0.25 0.00 0.00 -0.26 0.00 0.00 58.87 58.80 1whh n SER 6 Cb 0.61 -0.60 0.00 0.00 -0.26 0.00 0.00 64.21 63.96 1whh n SER 6 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1whh n GLY 7 N 1.85 0.13 1.45 5.00 0.00 -1.26 -5.07 105.19 107.29 1whh n GLY 7 Ca -0.29 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.73 1whh n GLY 7 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1whh n LYS 8 N -1.43 0.00 -2.94 1.61 2.85 -1.26 -5.11 118.16 111.87 1whh n LYS 8 Ca 0.00 0.00 -0.07 0.00 -1.05 0.00 0.00 58.31 57.19 1whh n LYS 8 Cb 0.00 -0.28 0.01 0.00 -0.65 0.00 0.00 35.03 34.11 1whh n LYS 8 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 177.40 177.80 1whh n SER 9 N -3.11 -7.44 -4.53 -5.58 2.88 -1.26 -4.64 113.62 89.94 1whh n SER 9 Ca 0.00 0.80 -0.16 0.00 -1.33 0.00 0.00 58.87 58.19 1whh n SER 9 Cb 0.15 -4.22 -0.12 0.00 -0.75 0.00 0.00 64.21 59.27 1whh n SER 9 CO 0.00 0.00 0.00 -2.65 -1.23 0.00 0.00 175.04 171.16 1whh n PRO 10 N 0.42 0.34 0.07 -1.46 -0.02 -1.26 -4.26 135.00 128.83 1whh n PRO 10 Ca 0.02 -0.59 0.00 0.00 -2.02 0.00 0.00 63.50 60.91 1whh n PRO 10 Cb 0.31 -2.75 0.00 0.00 -0.02 0.00 0.00 33.50 31.04 1whh n PRO 10 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1whh n SER 11 N 14.07 -0.07 -4.02 2.55 7.64 -1.26 -5.14 113.62 127.39 1whh n SER 11 Ca 0.53 0.23 -0.08 0.00 1.01 0.00 0.00 58.87 60.56 1whh n SER 11 Cb 0.34 0.19 -0.10 0.00 -1.01 0.00 0.00 64.21 63.62 1whh n SER 11 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1whh s SER 12 N -5.01 0.33 -0.99 6.43 1.04 -1.26 -5.08 113.70 109.16 1whh s SER 12 Ca 0.00 -0.70 -0.24 0.00 0.48 0.00 0.00 55.95 55.49 1whh s SER 12 Cb 0.00 0.15 -0.06 0.00 0.10 0.00 0.00 66.02 66.21 1whh s SER 12 CO 0.00 -0.43 1.95 -2.16 0.98 0.00 0.00 173.24 173.58 1whh s PRO 13 N -2.50 2.51 -0.05 4.02 0.04 -1.26 -4.93 135.00 132.83 1whh s PRO 13 Ca -0.06 -0.55 0.06 0.00 0.04 0.00 0.00 61.00 60.49 1whh s PRO 13 Cb -0.02 -5.11 -0.01 0.00 0.04 0.00 0.00 34.50 29.39 1whh s PRO 13 CO -0.05 -3.60 -0.24 0.45 0.04 0.00 0.00 177.00 173.60 1whh s SER 14 N 7.60 3.14 0.03 6.66 0.15 -1.26 -5.11 113.70 124.91 1whh s SER 14 Ca 0.70 -0.48 -0.02 0.00 0.70 0.00 0.00 55.95 56.85 1whh s SER 14 Cb -0.05 -0.73 0.01 0.00 -1.71 0.00 0.00 66.02 63.54 1whh s SER 14 CO 0.04 0.27 0.11 0.18 1.20 0.00 0.00 173.24 175.04 1whh n LEU 15 N 2.79 0.00 -4.52 3.45 4.77 -1.26 -5.10 117.00 117.13 1whh n LEU 15 Ca -0.17 -0.21 -0.44 0.00 -0.03 0.00 0.00 56.01 55.16 1whh n LEU 15 Cb 0.52 0.36 -0.05 0.00 -2.33 0.00 0.00 43.42 41.92 1whh n LEU 15 CO 0.25 -0.07 1.92 0.61 -1.33 0.00 0.00 177.39 178.77 1whh n GLY 16 N -0.08 0.48 3.58 -0.72 0.00 -1.26 -4.84 105.19 102.36 1whh n GLY 16 Ca -0.01 0.83 -0.42 0.00 0.00 0.00 0.00 46.02 46.42 1whh n GLY 16 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1whh n SER 17 N 12.15 3.04 -0.04 1.61 3.41 -1.26 -4.76 113.62 127.77 1whh n SER 17 Ca 0.39 0.09 -0.05 0.00 -0.26 0.00 0.00 58.87 59.04 1whh n SER 17 Cb 0.36 -1.55 -0.05 0.00 -0.26 0.00 0.00 64.21 62.72 1whh n SER 17 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 1whh n LEU 18 N 12.33 1.61 -4.75 1.04 4.77 -1.26 -5.01 117.00 125.73 1whh n LEU 18 Ca 0.32 -0.03 -0.41 0.00 -0.03 0.00 0.00 56.01 55.86 1whh n LEU 18 Cb 0.45 -0.10 -0.02 0.00 -2.33 0.00 0.00 43.42 41.42 1whh n LEU 18 CO 0.67 0.45 1.07 -1.10 -1.33 0.00 0.00 177.39 177.15 1whh s GLN 19 N -2.19 4.29 0.00 3.23 -0.21 -1.26 -4.85 119.66 118.66 1whh s GLN 19 Ca -0.09 2.27 0.00 0.00 0.02 0.00 0.00 55.36 57.56 1whh s GLN 19 Cb 0.03 -3.10 0.00 0.00 1.00 0.00 0.00 33.01 30.94 1whh s GLN 19 CO 0.27 -0.36 0.00 0.94 -2.12 0.00 0.00 175.29 174.02 1whh n GLN 20 N 1.98 0.00 -3.65 2.91 7.27 -1.26 -5.07 117.38 119.56 1whh n GLN 20 Ca 0.05 0.00 -0.38 0.00 0.07 0.00 0.00 57.00 56.74 1whh n GLN 20 Cb 0.41 -0.10 -0.12 0.00 2.41 0.00 0.00 30.24 32.84 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 -1.74 3.50 0.01 3.69 1.81 -1.26 -4.94 118.95 120.01 1whh s ARG 21 Ca 0.00 -0.61 -0.04 0.00 -1.72 0.00 0.00 55.73 53.36 1whh s ARG 21 Cb 0.00 -3.56 -0.01 0.00 -0.45 0.00 0.00 34.95 30.93 1whh s ARG 21 CO 0.00 -0.34 -0.08 0.39 -0.68 0.00 0.00 175.30 174.58 1whh n GLU 22 N 4.99 0.13 0.00 3.54 4.71 -1.26 -5.06 120.64 127.69 1whh n GLU 22 Ca -0.14 0.05 0.00 0.00 -0.01 0.00 0.00 57.16 57.06 1whh n GLU 22 Cb 0.50 -0.63 0.00 0.00 -1.01 0.00 0.00 31.44 30.30 1whh n GLU 22 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1whh n GLY 23 N 2.86 2.76 3.71 0.62 0.00 -1.26 -5.02 105.19 108.85 1whh n GLY 23 Ca -0.03 -0.69 -0.42 0.00 0.00 0.00 0.00 46.02 44.87 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 3.24 -0.08 4.61 0.00 -1.26 -4.86 121.76 123.41 1whh s ALA 24 Ca 0.00 0.61 -0.04 0.00 0.00 0.00 0.00 51.96 52.53 1whh s ALA 24 Cb 0.00 -3.37 -0.01 0.00 0.00 0.00 0.00 23.12 19.73 1whh s ALA 24 CO 0.00 -0.31 -0.08 0.87 0.00 0.00 0.00 175.76 176.24 1whh h LYS 25 N 6.83 0.00 -6.75 0.00 1.79 -1.95 -3.49 116.57 113.00 1whh h LYS 25 Ca -0.40 0.00 -0.50 0.00 -2.18 0.00 0.00 60.65 57.57 1whh h LYS 25 Cb 1.21 0.00 0.04 0.00 -1.58 0.00 0.00 32.23 31.90 1whh h LYS 25 CO 0.77 0.00 -0.04 0.00 -1.08 0.00 0.00 179.45 179.10 1whh s ALA 26 N -2.82 4.59 0.40 3.86 0.00 -1.26 -5.06 121.76 121.48 1whh s ALA 26 Ca -0.06 -2.17 0.04 0.00 0.00 0.00 0.00 51.96 49.77 1whh s ALA 26 Cb 0.01 -1.51 -0.02 0.00 0.00 0.00 0.00 23.12 21.59 1whh s ALA 26 CO 0.09 -1.05 0.13 -1.21 0.00 0.00 0.00 175.76 173.73 1whh s GLU 27 N -4.79 1.91 -0.78 0.00 8.01 -1.26 -5.05 118.70 116.74 1whh s GLU 27 Ca 0.64 -2.16 -0.25 0.00 0.01 0.00 0.00 54.97 53.20 1whh s GLU 27 Cb -0.05 -0.57 -0.08 0.00 -4.31 0.00 0.00 34.13 29.12 1whh s GLU 27 CO 0.41 -0.48 2.17 0.08 0.01 0.00 0.00 175.26 177.45 1whh s VAL 28 N -3.23 3.21 0.00 2.63 1.01 -1.26 -2.51 120.40 120.25 1whh s VAL 28 Ca 0.25 -0.12 0.00 0.00 0.00 0.00 0.00 61.98 62.10 1whh s VAL 28 Cb 0.03 -3.50 0.00 0.00 0.00 0.00 0.00 36.38 32.91 1whh s VAL 28 CO 0.15 -0.47 0.00 0.61 0.00 0.00 0.00 175.10 175.39 1whh n GLY 29 N 6.62 0.98 3.02 4.51 0.00 -0.12 -4.96 105.19 115.24 1whh n GLY 29 Ca 0.40 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.27 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 -1.68 0.88 0.26 1.61 2.15 -1.05 -4.96 116.67 113.88 1whh s ASP 30 Ca 0.00 -0.30 -0.30 0.00 0.43 0.00 0.00 52.55 52.38 1whh s ASP 30 Cb 0.00 -0.04 -0.10 0.00 -0.30 0.00 0.00 42.92 42.47 1whh s ASP 30 CO 0.00 -0.03 1.47 -1.10 -0.17 0.00 0.00 175.17 175.34 1whh s GLN 31 N -0.76 4.24 0.28 4.34 1.11 -1.26 -2.72 119.66 124.89 1whh s GLN 31 Ca -0.02 2.35 -0.06 0.00 0.01 0.00 0.00 55.36 57.64 1whh s GLN 31 Cb -0.06 -3.09 -0.01 0.00 -1.01 0.00 0.00 33.01 28.84 1whh s GLN 31 CO 0.00 -0.46 0.41 0.14 0.01 0.00 0.00 175.29 175.39 1whh s VAL 32 N 0.01 0.00 -0.21 1.09 -7.23 -0.53 -2.90 120.40 110.62 1whh s VAL 32 Ca 0.60 -1.60 -0.03 0.00 -1.81 0.00 0.00 61.98 59.14 1whh s VAL 32 Cb -0.43 -2.44 0.07 0.00 0.56 0.00 0.00 36.38 34.14 1whh s VAL 32 CO 0.44 0.00 0.04 -0.22 -0.31 0.00 0.00 175.10 175.05 1whh s LEU 33 N -3.13 1.30 -0.09 1.32 2.96 -0.88 -2.46 118.68 117.69 1whh s LEU 33 Ca 0.29 -0.94 -0.30 0.00 -0.22 0.00 0.00 54.13 52.97 1whh s LEU 33 Cb 0.01 -0.63 -0.03 0.00 0.50 0.00 0.00 46.19 46.04 1whh s LEU 33 CO 0.14 -0.32 1.30 -0.69 -1.32 0.00 0.00 176.35 175.46 1whh s VAL 34 N 1.83 4.11 -1.92 1.68 1.01 0.10 -1.25 120.40 125.97 1whh s VAL 34 Ca 0.00 1.40 0.00 0.00 0.00 0.00 0.00 61.98 63.38 1whh s VAL 34 Cb -0.17 -3.90 0.00 0.00 0.00 0.00 0.00 36.38 32.31 1whh s VAL 34 CO -0.11 -0.06 0.00 0.00 0.00 0.00 0.00 175.10 174.93 1whh n ALA 35 N 5.99 -0.48 -2.18 5.51 0.00 -0.33 -1.28 120.51 127.74 1whh n ALA 35 Ca 0.13 0.24 -0.16 0.00 0.00 0.00 0.00 53.44 53.65 1whh n ALA 35 Cb 0.45 -2.07 -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 -0.70 0.01 2.02 0.00 0.00 -1.15 -4.68 105.19 100.69 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 -2.69 0.00 -2.18 1.61 6.02 -0.68 -5.05 117.38 114.41 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 0.62 0.00 -0.02 0.00 1.02 0.00 0.00 30.24 31.85 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 -1.70 3.60 0.00 -1.09 1.02 -0.41 -4.86 119.74 116.32 1whh s LYS 38 Ca 0.00 1.34 -0.28 0.00 0.02 0.00 0.00 55.97 57.06 1whh s LYS 38 Cb 0.00 -4.07 -0.04 0.00 -0.52 0.00 0.00 37.83 33.20 1whh s LYS 38 CO 0.00 -1.53 0.88 -1.14 -0.92 0.00 0.00 175.35 172.64 1whh s GLN 39 N 5.00 4.54 0.31 1.68 -0.44 -1.26 0.03 119.66 129.52 1whh s GLN 39 Ca 0.70 1.24 -0.18 0.00 -2.50 0.00 0.00 55.36 54.62 1whh s GLN 39 Cb -0.20 -3.43 0.06 0.00 -1.64 0.00 0.00 33.01 27.80 1whh s GLN 39 CO 0.31 0.06 0.89 0.20 0.50 0.00 0.00 175.29 177.25 1whh s GLY 40 N 0.68 0.28 -0.02 2.59 0.00 -1.03 -4.62 107.32 105.20 1whh s GLY 40 Ca 0.46 -0.60 0.04 0.00 0.00 0.00 0.00 44.72 44.62 1whh s GLY 40 CO 0.25 0.80 -0.14 -0.42 0.00 0.00 0.00 173.10 173.59 1whh s ILE 41 N -2.22 1.16 0.14 0.90 1.01 -1.22 -1.46 121.20 119.51 1whh s ILE 41 Ca 0.18 -0.60 -0.31 0.00 0.00 0.00 0.00 60.65 59.92 1whh s ILE 41 Cb -0.04 -0.99 -0.10 0.00 0.01 0.00 0.00 42.46 41.34 1whh s ILE 41 CO 0.09 0.34 1.71 -0.69 0.00 0.00 0.00 174.94 176.39 1whh s VAL 42 N -0.12 2.56 -0.09 2.92 1.01 -1.10 -1.73 120.40 123.85 1whh s VAL 42 Ca 0.01 0.22 0.04 0.00 0.00 0.00 0.00 61.98 62.26 1whh s VAL 42 Cb -0.08 -3.14 -0.09 0.00 0.00 0.00 0.00 36.38 33.07 1whh s VAL 42 CO 0.00 0.01 -0.03 0.54 0.00 0.00 0.00 175.10 175.62 1whh n ARG 43 N 4.96 1.53 -3.56 2.72 5.12 -0.47 -0.94 116.66 126.01 1whh n ARG 43 Ca 0.16 0.03 -0.20 0.00 -1.93 0.00 0.00 57.85 55.91 1whh n ARG 43 Cb 0.38 -1.21 -0.14 0.00 -1.16 0.00 0.00 32.46 30.32 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 -0.14 -0.23 -1.55 2.19 -1.17 -4.82 117.98 110.05 1whh s PHE 44 Ca -0.09 0.18 -0.07 0.00 0.33 0.00 0.00 56.93 57.28 1whh s PHE 44 Cb 0.03 -0.42 -0.03 0.00 -1.31 0.00 0.00 43.02 41.29 1whh s PHE 44 CO 0.30 -0.51 0.07 -0.47 1.83 0.00 0.00 175.22 176.44 1whh s TYR 45 N 2.27 3.12 0.00 10.12 5.04 -1.26 0.10 117.35 136.74 1whh s TYR 45 Ca 0.05 -0.28 0.00 0.00 -2.44 0.00 0.00 57.07 54.39 1whh s TYR 45 Cb -0.15 -2.21 0.00 0.00 0.35 0.00 0.00 41.96 39.95 1whh s TYR 45 CO -0.10 -0.24 0.00 0.41 -1.34 0.00 0.00 175.55 174.29 1whh n GLY 46 N 4.62 0.74 3.77 8.97 0.00 -1.03 -5.03 105.19 117.23 1whh n GLY 46 Ca -0.16 -1.09 -0.33 0.00 0.00 0.00 0.00 46.02 44.45 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 2.80 0.42 1.61 1.02 -1.26 -2.54 119.74 119.78 1whh s LYS 47 Ca 0.00 1.35 0.01 0.00 0.02 0.00 0.00 55.97 57.35 1whh s LYS 47 Cb 0.00 -1.95 0.01 0.00 -0.52 0.00 0.00 37.83 35.36 1whh s LYS 47 CO 0.00 -1.25 0.06 0.25 -0.92 0.00 0.00 175.35 173.49 1whh n THR 48 N -2.49 0.00 -0.07 2.17 -2.24 -1.25 -4.92 114.28 105.48 1whh n THR 48 Ca 0.10 -1.90 -0.07 0.00 -2.27 0.00 0.00 64.05 59.90 1whh n THR 48 Cb 0.52 0.29 -0.11 0.00 -2.10 0.00 0.00 70.33 68.93 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 -1.36 1.58 -0.08 3.42 -0.08 -1.26 -4.55 116.55 114.21 1whh n ASP 49 Ca -0.14 -0.01 -0.15 0.00 -1.51 0.00 0.00 54.79 52.98 1whh n ASP 49 Cb 0.52 0.77 -0.04 0.00 2.34 0.00 0.00 41.12 44.70 1whh n ASP 49 CO 0.00 0.00 0.00 2.19 0.12 0.00 0.00 177.20 179.51 1whh h PHE 50 N 0.00 1.04 -3.91 -0.67 -0.00 -1.98 -3.45 116.94 107.97 1whh h PHE 50 Ca -0.39 -0.36 -0.28 0.00 -0.00 0.00 0.00 57.97 56.95 1whh h PHE 50 Cb 1.86 -0.20 -0.25 0.00 -0.00 0.00 0.00 35.95 37.36 1whh h PHE 50 CO 0.00 1.17 -0.74 0.00 -0.00 0.00 0.00 178.31 178.75 1whh s ALA 51 N -4.17 0.38 0.88 12.09 0.00 -1.26 -5.16 121.76 124.53 1whh s ALA 51 Ca -0.11 -0.42 -0.12 0.00 0.00 0.00 0.00 51.96 51.31 1whh s ALA 51 Cb 0.10 -0.01 0.12 0.00 0.00 0.00 0.00 23.12 23.32 1whh s ALA 51 CO 0.88 0.02 1.15 -1.25 0.00 0.00 0.00 175.76 176.55 1whh s PRO 52 N -0.74 1.38 0.00 0.00 0.04 -1.26 -3.88 135.00 130.53 1whh s PRO 52 Ca -0.04 0.26 0.00 0.00 0.04 0.00 0.00 61.00 61.26 1whh s PRO 52 Cb -0.05 -1.87 0.00 0.00 0.04 0.00 0.00 34.50 32.62 1whh s PRO 52 CO -0.00 -2.03 0.00 0.41 0.04 0.00 0.00 177.00 175.42 1whh n GLY 53 N -2.47 -0.37 3.58 0.56 0.00 -1.26 -4.87 105.19 100.36 1whh n GLY 53 Ca 0.07 -1.83 -0.41 0.00 0.00 0.00 0.00 46.02 43.84 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 -1.12 3.18 0.05 1.61 1.51 -1.26 -4.11 117.35 117.20 1whh s TYR 54 Ca 0.00 0.40 0.04 0.00 -1.01 0.00 0.00 57.07 56.50 1whh s TYR 54 Cb 0.00 -3.05 -0.04 0.00 -0.11 0.00 0.00 41.96 38.76 1whh s TYR 54 CO 0.00 -0.56 -0.04 -1.58 -1.11 0.00 0.00 175.55 172.27 1whh s TRP 55 N 2.62 2.93 -0.25 2.71 0.52 -1.05 -4.24 118.94 122.18 1whh s TRP 55 Ca 0.24 -0.03 -0.08 0.00 0.02 0.00 0.00 56.10 56.24 1whh s TRP 55 Cb -0.15 -1.57 -0.03 0.00 -1.15 0.00 0.00 33.47 30.57 1whh s TRP 55 CO 0.13 0.43 0.09 0.71 0.02 0.00 0.00 176.95 178.34 1whh s TYR 56 N -1.16 3.13 -1.56 -1.98 1.51 -1.24 -2.45 117.35 113.59 1whh s TYR 56 Ca 0.21 -0.26 -0.11 0.00 -1.01 0.00 0.00 57.07 55.91 1whh s TYR 56 Cb -0.11 -2.25 -0.04 0.00 -0.11 0.00 0.00 41.96 39.44 1whh s TYR 56 CO 0.13 -0.27 2.73 0.41 -1.11 0.00 0.00 175.55 177.44 1whh n GLY 57 N 4.82 4.35 3.76 0.71 0.00 0.28 -3.87 105.19 115.24 1whh n GLY 57 Ca -0.16 -1.56 -0.41 0.00 0.00 0.00 0.00 46.02 43.89 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 2.23 3.16 -0.15 -0.61 1.01 -1.17 -1.37 121.20 124.30 1whh s ILE 58 Ca 0.63 1.12 -0.03 0.00 0.00 0.00 0.00 60.65 62.36 1whh s ILE 58 Cb 0.17 -3.71 -0.03 0.00 0.01 0.00 0.00 42.46 38.90 1whh s ILE 58 CO -0.07 0.25 -0.04 -0.70 0.00 0.00 0.00 174.94 174.38 1whh s GLU 59 N -1.33 3.62 0.76 2.79 -6.30 -0.70 -0.35 118.70 117.19 1whh s GLU 59 Ca 0.48 -0.52 -0.07 0.00 -2.50 0.00 0.00 54.97 52.36 1whh s GLU 59 Cb -0.36 -2.89 0.10 0.00 0.00 0.00 0.00 34.13 30.98 1whh s GLU 59 CO 0.45 0.27 1.08 -0.51 0.02 0.00 0.00 175.26 176.57 1whh s LEU 60 N 0.28 2.83 -0.17 2.70 1.43 -0.40 -3.43 118.68 121.91 1whh s LEU 60 Ca -0.03 0.25 0.14 0.00 -1.03 0.00 0.00 54.13 53.46 1whh s LEU 60 Cb -0.14 -2.72 -0.20 0.00 0.03 0.00 0.00 46.19 43.16 1whh s LEU 60 CO 0.03 -1.89 0.03 -0.67 0.23 0.00 0.00 176.35 174.08 1whh n ASP 61 N -3.08 0.93 -4.52 2.29 2.03 -1.26 -4.86 116.55 108.07 1whh n ASP 61 Ca 0.11 -0.01 -0.30 0.00 0.52 0.00 0.00 54.79 55.10 1whh n ASP 61 Cb 0.60 0.79 -0.11 0.00 -0.72 0.00 0.00 41.12 41.68 1whh n ASP 61 CO 0.00 0.00 0.00 -1.10 -1.92 0.00 0.00 177.20 174.18 1whh s GLN 62 N -2.42 2.08 -0.91 -0.67 -1.52 -1.26 -5.03 119.66 109.93 1whh s GLN 62 Ca -0.11 -1.01 -0.25 0.00 -1.95 0.00 0.00 55.36 52.05 1whh s GLN 62 Cb 0.05 -2.25 -0.19 0.00 -0.22 0.00 0.00 33.01 30.40 1whh s GLN 62 CO 0.68 0.52 2.18 -2.30 -0.25 0.00 0.00 175.29 176.13 1whh n PRO 63 N 1.08 0.27 -1.89 2.91 -0.02 -1.26 -4.35 135.00 131.74 1whh n PRO 63 Ca -0.15 -1.22 -0.04 0.00 -2.02 0.00 0.00 63.50 60.07 1whh n PRO 63 Cb 0.52 -3.60 0.03 0.00 -0.02 0.00 0.00 33.50 30.43 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 8.64 0.10 -1.59 3.45 5.66 0.19 -5.00 114.28 125.72 1whh n THR 64 Ca 0.42 -0.72 0.00 0.00 -3.05 0.00 0.00 64.05 60.70 1whh n THR 64 Cb 0.44 0.81 0.00 0.00 -1.55 0.00 0.00 70.33 70.03 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 -0.67 1.37 0.05 1.09 0.00 0.28 -4.93 105.19 102.39 1whh n GLY 65 Ca -0.19 -1.96 -0.06 0.00 0.00 0.00 0.00 46.02 43.82 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 2.08 -3.84 1.61 4.81 -0.97 -4.82 118.16 117.04 1whh n LYS 66 Ca 0.00 0.01 -0.15 0.00 -0.87 0.00 0.00 58.31 57.30 1whh n LYS 66 Cb 0.00 -1.26 -0.04 0.00 0.02 0.00 0.00 35.03 33.75 1whh n LYS 66 CO 0.00 0.00 0.00 -2.39 1.17 0.00 0.00 177.40 176.18 1whh n HIS 67 N -2.44 -1.16 -3.45 5.64 1.44 -1.21 -5.00 115.22 109.04 1whh n HIS 67 Ca -0.17 -2.26 -0.31 0.00 -2.01 0.00 0.00 57.72 52.96 1whh n HIS 67 Cb 0.82 0.43 -0.07 0.00 0.12 0.00 0.00 29.99 31.29 1whh n HIS 67 CO 0.00 0.00 0.00 -3.47 -2.81 0.00 0.00 176.34 170.06 1whh n ASP 68 N -1.72 4.22 0.00 4.39 2.03 -1.26 -2.75 116.55 121.46 1whh n ASP 68 Ca 0.03 -3.36 0.00 0.00 0.52 0.00 0.00 54.79 51.98 1whh n ASP 68 Cb 0.54 -0.85 0.00 0.00 -0.72 0.00 0.00 41.12 40.08 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1whh n GLY 69 N 1.32 2.21 3.86 0.27 0.00 -1.26 -4.81 105.19 106.78 1whh n GLY 69 Ca 0.27 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.97 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 -1.10 6.67 -0.14 1.61 1.04 -1.26 -4.07 113.70 116.44 1whh s SER 70 Ca 0.00 1.18 -0.00 0.00 0.48 0.00 0.00 55.95 57.61 1whh s SER 70 Cb 0.00 -2.34 0.03 0.00 0.10 0.00 0.00 66.02 63.82 1whh s SER 70 CO 0.00 -0.25 -0.08 -0.69 0.98 0.00 0.00 173.24 173.20 1whh s VAL 71 N -2.08 1.20 -1.67 5.02 1.01 0.26 -4.74 120.40 119.40 1whh s VAL 71 Ca 0.52 -0.53 -0.01 0.00 0.00 0.00 0.00 61.98 61.97 1whh s VAL 71 Cb -0.10 -1.26 0.00 0.00 0.00 0.00 0.00 36.38 35.02 1whh s VAL 71 CO 0.22 0.28 0.13 0.49 0.00 0.00 0.00 175.10 176.22 1whh n PHE 72 N 4.87 -1.16 0.00 5.22 3.72 -1.26 -1.66 117.46 127.19 1whh n PHE 72 Ca -0.13 0.11 0.00 0.00 -0.05 0.00 0.00 57.45 57.38 1whh n PHE 72 Cb 0.49 -3.98 0.00 0.00 -0.94 0.00 0.00 39.48 35.05 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 -1.12 2.99 3.64 1.37 0.00 -1.26 -5.03 105.19 105.78 1whh n GLY 73 Ca -0.21 -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 -2.96 4.18 0.14 1.61 1.01 -0.67 -5.00 120.40 118.71 1whh s VAL 74 Ca 0.00 1.36 -0.08 0.00 0.00 0.00 0.00 61.98 63.26 1whh s VAL 74 Cb 0.00 -4.11 -0.06 0.00 0.00 0.00 0.00 36.38 32.21 1whh s VAL 74 CO 0.00 -0.38 0.43 -0.60 0.00 0.00 0.00 175.10 174.55 1whh s ARG 75 N 3.99 3.72 0.00 2.72 3.52 -1.26 0.92 118.95 132.56 1whh s ARG 75 Ca 0.56 0.11 0.00 0.00 -0.13 0.00 0.00 55.73 56.26 1whh s ARG 75 Cb -0.18 -2.86 0.00 0.00 -1.56 0.00 0.00 34.95 30.35 1whh s ARG 75 CO 0.21 0.47 0.00 0.66 -0.81 0.00 0.00 175.30 175.83 1whh n TYR 76 N 0.36 0.00 -3.61 5.12 4.02 -1.26 -4.96 117.16 116.84 1whh n TYR 76 Ca -0.04 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.72 1whh n TYR 76 Cb 0.52 0.25 -0.06 0.00 -0.02 0.00 0.00 39.34 40.04 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 -1.85 -0.37 0.17 -0.72 -0.71 -1.26 -4.92 117.98 108.33 1whh s PHE 77 Ca 0.00 0.39 -0.24 0.00 -1.04 0.00 0.00 56.93 56.04 1whh s PHE 77 Cb 0.00 0.30 -0.08 0.00 -1.21 0.00 0.00 43.02 42.03 1whh s PHE 77 CO 0.00 -0.62 0.76 -0.08 -1.34 0.00 0.00 175.22 173.94 1whh s THR 78 N -2.44 4.42 0.09 -4.49 -1.32 -1.26 -4.29 115.64 106.35 1whh s THR 78 Ca -0.05 1.62 -0.26 0.00 -1.21 0.00 0.00 61.69 61.78 1whh s THR 78 Cb -0.01 -4.08 0.08 0.00 -1.51 0.00 0.00 72.50 66.98 1whh s THR 78 CO -0.02 0.48 0.81 0.00 -2.21 0.00 0.00 174.62 173.68 1whh n ALA 80 N -0.33 -2.39 -1.81 0.00 0.00 -1.26 -4.65 120.51 110.07 1whh n ALA 80 Ca -0.10 -1.00 -0.42 0.00 0.00 0.00 0.00 53.44 51.92 1whh n ALA 80 Cb 0.62 -2.02 -0.03 0.00 0.00 0.00 0.00 19.45 18.02 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 -4.39 4.16 -1.09 0.00 0.04 -1.26 -2.83 135.00 129.63 1whh s PRO 81 Ca 0.67 2.46 -0.02 0.00 0.04 0.00 0.00 61.00 64.15 1whh s PRO 81 Cb -0.24 -3.84 -0.02 0.00 0.04 0.00 0.00 34.50 30.44 1whh s PRO 81 CO 0.63 -0.85 0.92 0.54 0.04 0.00 0.00 177.00 178.29 1whh n ARG 82 N 6.50 -4.90 0.00 4.56 1.74 -1.22 -4.56 116.66 118.77 1whh n ARG 82 Ca 0.18 0.81 0.00 0.00 -0.77 0.00 0.00 57.85 58.07 1whh n ARG 82 Cb 0.40 -5.67 0.00 0.00 -1.02 0.00 0.00 32.46 26.17 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 -3.69 0.00 -1.75 -1.55 8.25 -1.11 0.10 115.22 115.47 1whh n HIS 83 Ca -0.21 0.00 -0.39 0.00 -0.26 0.00 0.00 57.72 56.87 1whh n HIS 83 Cb 0.65 0.04 0.04 0.00 1.12 0.00 0.00 29.99 31.84 1whh n HIS 83 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1whh n GLY 84 N 2.95 0.80 3.02 -1.41 0.00 -1.18 -1.28 105.19 108.09 1whh n GLY 84 Ca 0.00 0.03 -0.11 0.00 0.00 0.00 0.00 46.02 45.95 1whh n GLY 84 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1whh s VAL 85 N -1.28 -0.55 -0.44 1.61 -7.23 0.53 -2.30 120.40 110.74 1whh s VAL 85 Ca 0.71 0.06 -0.17 0.00 -1.81 0.00 0.00 61.98 60.77 1whh s VAL 85 Cb -0.42 -0.68 0.04 0.00 0.56 0.00 0.00 36.38 35.88 1whh s VAL 85 CO 0.50 -0.03 0.44 -0.36 -0.31 0.00 0.00 175.10 175.34 1whh s PHE 86 N 2.52 3.18 0.04 2.82 0.08 -1.26 -3.02 117.98 122.33 1whh s PHE 86 Ca 0.06 -0.55 0.06 0.00 0.12 0.00 0.00 56.93 56.61 1whh s PHE 86 Cb -0.14 -3.01 -0.02 0.00 -0.57 0.00 0.00 43.02 39.28 1whh s PHE 86 CO -0.13 -0.76 -0.16 0.00 -0.10 0.00 0.00 175.22 174.07 1whh s ALA 87 N 2.04 1.34 0.43 5.36 0.00 -1.25 -4.92 121.76 124.76 1whh s ALA 87 Ca 0.10 -0.89 -0.25 0.00 0.00 0.00 0.00 51.96 50.92 1whh s ALA 87 Cb -0.19 -0.23 -0.09 0.00 0.00 0.00 0.00 23.12 22.61 1whh s ALA 87 CO 0.11 0.27 1.34 -2.30 0.00 0.00 0.00 175.76 175.18 1whh n PRO 88 N 1.90 2.07 -0.18 0.00 -0.02 -1.26 -3.68 135.00 133.82 1whh n PRO 88 Ca -0.18 0.74 -0.03 0.00 -2.02 0.00 0.00 63.50 62.01 1whh n PRO 88 Cb 0.54 -2.48 0.04 0.00 -0.02 0.00 0.00 33.50 31.58 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 2.18 0.25 -0.18 3.55 0.00 -1.90 1.45 119.26 124.61 1whh h ALA 89 Ca -0.49 0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.68 1whh h ALA 89 Cb 1.28 0.53 -0.01 0.00 0.00 0.00 0.00 17.79 19.60 1whh h ALA 89 CO 0.60 -0.50 0.25 1.03 0.00 0.00 0.00 179.25 180.63 1whh h SER 90 N -0.06 0.00 0.75 0.00 0.87 -1.90 0.89 113.55 114.10 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 0.47 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.43 1whh h SER 90 CO -0.61 0.00 -0.66 0.54 -0.53 0.00 0.00 176.83 175.57 1whh n ARG 91 N -3.60 0.25 -4.10 2.24 5.12 0.47 -4.89 116.66 112.15 1whh n ARG 91 Ca 0.02 0.06 -0.25 0.00 -1.93 0.00 0.00 57.85 55.75 1whh n ARG 91 Cb 0.37 -1.64 -0.05 0.00 -1.16 0.00 0.00 32.46 29.97 1whh n ARG 91 CO 0.00 0.00 0.00 0.42 -1.93 0.00 0.00 177.63 176.12 1whh s ILE 92 N -3.15 4.46 0.46 0.55 1.01 0.31 -1.18 121.20 123.65 1whh s ILE 92 Ca 0.07 -1.20 0.03 0.00 0.00 0.00 0.00 60.65 59.55 1whh s ILE 92 Cb 0.14 -3.32 -0.04 0.00 0.01 0.00 0.00 42.46 39.25 1whh s ILE 92 CO 0.73 -0.19 0.02 -1.10 0.00 0.00 0.00 174.94 174.40 1whh s GLN 93 N -3.34 2.06 -0.25 2.79 -0.21 -0.38 -4.87 119.66 115.46 1whh s GLN 93 Ca 0.31 -2.25 0.02 0.00 0.02 0.00 0.00 55.36 53.46 1whh s GLN 93 Cb -0.09 -1.44 0.06 0.00 1.00 0.00 0.00 33.01 32.53 1whh s GLN 93 CO 0.24 -0.26 -0.09 1.03 -2.12 0.00 0.00 175.29 174.09 1whh s ARG 94 N -3.81 2.05 0.05 2.91 0.52 -1.26 -2.08 118.95 117.33 1whh s ARG 94 Ca 0.19 -1.20 0.04 0.00 -0.52 0.00 0.00 55.73 54.24 1whh s ARG 94 Cb 0.05 -2.76 -0.24 0.00 0.52 0.00 0.00 34.95 32.51 1whh s ARG 94 CO 0.10 -0.57 1.03 0.82 0.02 0.00 0.00 175.30 176.71 1whh h ILE 95 N 6.70 1.38 0.00 1.52 2.04 -1.83 -3.46 117.51 123.86 1whh h ILE 95 Ca -0.20 -3.07 0.00 0.00 1.00 0.00 0.00 64.86 62.59 1whh h ILE 95 Cb 1.05 2.76 0.00 0.00 -0.74 0.00 0.00 36.82 39.90 1whh h ILE 95 CO 0.45 0.83 0.00 0.61 0.00 0.00 0.00 178.15 180.04 1whh n GLY 96 N 1.50 -2.51 2.68 5.37 0.00 -1.24 -4.91 105.19 106.07 1whh n GLY 96 Ca -0.09 -0.97 -0.01 0.00 0.00 0.00 0.00 46.02 44.94 1whh n GLY 96 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whh n SER 97 N 0.00 -6.10 0.00 1.61 7.64 -1.26 -4.99 113.62 110.52 1whh n SER 97 Ca 0.00 1.41 0.00 0.00 1.01 0.00 0.00 58.87 61.29 1whh n SER 97 Cb 0.00 -5.31 0.00 0.00 -1.01 0.00 0.00 64.21 57.89 1whh n SER 97 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whh n GLY 98 N 0.95 2.64 3.56 0.23 0.00 -1.26 -4.91 105.19 106.39 1whh n GLY 98 Ca -0.11 -1.78 -0.31 0.00 0.00 0.00 0.00 46.02 43.82 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 -3.80 2.59 0.28 1.61 0.04 -1.26 -4.96 135.00 129.50 1whh s PRO 99 Ca 0.00 0.04 -0.29 0.00 0.04 0.00 0.00 61.00 60.79 1whh s PRO 99 Cb 0.00 -4.81 -0.10 0.00 0.04 0.00 0.00 34.50 29.63 1whh s PRO 99 CO 0.00 -3.13 1.17 0.45 0.04 0.00 0.00 177.00 175.53 1whh s SER 100 N 8.04 7.11 1.03 6.66 0.15 -1.26 -5.04 113.70 130.39 1whh s SER 100 Ca 0.69 2.38 -0.07 0.00 0.70 0.00 0.00 55.95 59.65 1whh s SER 100 Cb -0.09 -2.63 0.09 0.00 -1.71 0.00 0.00 66.02 61.69 1whh s SER 100 CO 0.07 -0.28 0.48 -0.24 1.20 0.00 0.00 173.24 174.48 1whh n SER 101 N 1.26 -0.38 0.00 5.45 2.88 -1.26 -5.24 113.62 116.33 1whh n SER 101 Ca -0.00 -1.06 0.00 0.00 -1.33 0.00 0.00 58.87 56.48 1whh n SER 101 Cb 0.44 -0.39 0.00 0.00 -0.75 0.00 0.00 64.21 63.51 1whh n SER 101 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42