#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 -1.49 0.00 1.61 7.64 -1.26 -5.03 113.62 115.09 1whh n SER 2 Ca 0.00 -2.93 0.00 0.00 1.01 0.00 0.00 58.87 56.95 1whh n SER 2 Cb 0.00 2.75 0.00 0.00 -1.01 0.00 0.00 64.21 65.95 1whh n SER 2 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1whh n SER 3 N -1.60 0.00 0.00 6.43 2.88 -1.26 -5.18 113.62 114.90 1whh n SER 3 Ca -0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1whh n SER 3 Cb 0.61 0.10 0.00 0.00 -0.75 0.00 0.00 64.21 64.17 1whh n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1whh n GLY 4 N 0.68 -1.19 2.00 0.46 0.00 -1.26 -4.99 105.19 100.89 1whh n GLY 4 Ca 0.00 -0.98 -0.24 0.00 0.00 0.00 0.00 46.02 44.80 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 1.19 5.23 -3.92 1.61 7.64 -1.26 -4.85 113.62 119.27 1whh n SER 5 Ca 0.00 -3.75 -0.30 0.00 1.01 0.00 0.00 58.87 55.83 1whh n SER 5 Cb 0.00 -0.76 -0.14 0.00 -1.01 0.00 0.00 64.21 62.30 1whh n SER 5 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1whh s SER 6 N -2.22 4.33 0.00 6.43 0.15 -1.26 -4.99 113.70 116.15 1whh s SER 6 Ca 0.56 -2.61 0.00 0.00 0.70 0.00 0.00 55.95 54.60 1whh s SER 6 Cb 0.46 -1.50 0.00 0.00 -1.71 0.00 0.00 66.02 63.28 1whh s SER 6 CO 0.02 -0.29 0.00 0.61 1.20 0.00 0.00 173.24 174.78 1whh n GLY 7 N 3.62 0.38 3.56 9.45 0.00 -1.26 -5.00 105.19 115.94 1whh n GLY 7 Ca 0.05 -1.23 -0.18 0.00 0.00 0.00 0.00 46.02 44.66 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 -0.10 1.72 -0.16 1.61 2.20 -1.26 -4.74 119.74 119.00 1whh s LYS 8 Ca 0.00 0.63 -0.19 0.00 -0.36 0.00 0.00 55.97 56.05 1whh s LYS 8 Cb 0.00 -4.76 -0.16 0.00 -1.51 0.00 0.00 37.83 31.40 1whh s LYS 8 CO 0.00 -4.21 0.29 0.77 -0.36 0.00 0.00 175.35 171.84 1whh h SER 9 N 13.90 0.00 -2.97 1.43 0.02 -1.94 -3.48 113.55 120.51 1whh h SER 9 Ca -0.04 -0.51 -0.58 0.00 -0.84 0.00 0.00 61.79 59.82 1whh h SER 9 Cb 1.05 0.00 0.15 0.00 0.14 0.00 0.00 62.40 63.74 1whh h SER 9 CO 1.04 1.09 -0.15 -2.65 -1.14 0.00 0.00 176.83 175.02 1whh n PRO 10 N -4.56 0.82 -2.47 3.45 -0.02 -1.26 -4.40 135.00 126.56 1whh n PRO 10 Ca -0.17 0.30 -0.02 0.00 -2.02 0.00 0.00 63.50 61.59 1whh n PRO 10 Cb 0.46 -1.84 -0.02 0.00 -0.02 0.00 0.00 33.50 32.09 1whh n PRO 10 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 1whh n SER 11 N 0.43 -5.41 -3.57 2.55 3.41 -1.26 -5.08 113.62 104.68 1whh n SER 11 Ca 0.11 1.60 -0.16 0.00 -0.26 0.00 0.00 58.87 60.16 1whh n SER 11 Cb 0.44 -4.89 -0.06 0.00 -0.26 0.00 0.00 64.21 59.43 1whh n SER 11 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1whh s SER 12 N -0.57 -0.68 0.68 4.04 0.15 -1.26 -5.12 113.70 110.94 1whh s SER 12 Ca -0.11 1.01 0.00 0.00 0.70 0.00 0.00 55.95 57.55 1whh s SER 12 Cb 0.01 0.92 0.00 0.00 -1.71 0.00 0.00 66.02 65.24 1whh s SER 12 CO 0.31 -0.44 0.00 -2.65 1.20 0.00 0.00 173.24 171.66 1whh n PRO 13 N 1.67 -0.76 0.00 5.44 -0.02 -1.26 -5.02 135.00 135.05 1whh n PRO 13 Ca -0.16 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.32 1whh n PRO 13 Cb 0.56 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.04 1whh n PRO 13 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1whh n SER 14 N -2.05 0.00 -1.18 2.55 7.64 -1.26 -5.00 113.62 114.32 1whh n SER 14 Ca 0.00 0.00 -0.04 0.00 1.01 0.00 0.00 58.87 59.84 1whh n SER 14 Cb 0.00 0.18 -0.02 0.00 -1.01 0.00 0.00 64.21 63.36 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 -2.20 -0.82 0.00 -3.43 7.94 -1.26 -4.99 117.00 112.25 1whh n LEU 15 Ca 0.00 -1.73 0.00 0.00 -1.11 0.00 0.00 56.01 53.17 1whh n LEU 15 Cb 0.00 0.07 0.00 0.00 0.53 0.00 0.00 43.42 44.02 1whh n LEU 15 CO 0.00 1.31 0.00 0.61 -1.11 0.00 0.00 177.39 178.20 1whh n GLY 16 N -0.24 0.97 3.62 -3.96 0.00 -1.26 -5.06 105.19 99.26 1whh n GLY 16 Ca -0.19 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.40 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 -1.82 6.21 0.00 1.61 0.01 -1.26 -4.60 113.70 113.85 1whh s SER 17 Ca 0.00 1.61 0.00 0.00 1.31 0.00 0.00 55.95 58.87 1whh s SER 17 Cb 0.00 -2.53 0.00 0.00 0.21 0.00 0.00 66.02 63.70 1whh s SER 17 CO 0.00 -1.40 0.00 -0.11 0.41 0.00 0.00 173.24 172.14 1whh n LEU 18 N 9.04 0.00 -4.61 2.44 0.00 -1.26 -5.00 117.00 117.61 1whh n LEU 18 Ca 0.20 0.00 -0.43 0.00 0.00 0.00 0.00 56.01 55.79 1whh n LEU 18 Cb 0.45 0.25 -0.03 0.00 0.00 0.00 0.00 43.42 44.09 1whh n LEU 18 CO 0.66 -0.43 1.56 -1.10 0.00 0.00 0.00 177.39 178.07 1whh s GLN 19 N -1.87 3.47 0.04 1.96 1.11 -1.26 -4.91 119.66 118.21 1whh s GLN 19 Ca 0.00 1.69 -0.23 0.00 0.01 0.00 0.00 55.36 56.82 1whh s GLN 19 Cb 0.00 -4.19 -0.13 0.00 -1.01 0.00 0.00 33.01 27.69 1whh s GLN 19 CO 0.00 -1.70 1.35 1.96 0.01 0.00 0.00 175.29 176.91 1whh h GLN 20 N 12.58 -0.80 -4.01 2.91 4.20 -2.01 -3.47 115.11 124.52 1whh h GLN 20 Ca -0.36 0.05 -0.41 0.00 0.06 0.00 0.00 58.65 57.99 1whh h GLN 20 Cb 1.18 0.18 0.04 0.00 0.30 0.00 0.00 27.48 29.18 1whh h GLN 20 CO 1.00 -0.54 -0.59 0.54 -0.67 0.00 0.00 178.83 178.58 1whh n ARG 21 N -4.26 -3.95 0.00 1.46 5.12 -1.26 -4.58 116.66 109.18 1whh n ARG 21 Ca -0.10 0.94 0.00 0.00 -1.93 0.00 0.00 57.85 56.76 1whh n ARG 21 Cb 0.33 -5.74 0.00 0.00 -1.16 0.00 0.00 32.46 25.89 1whh n ARG 21 CO 0.00 0.00 0.00 -1.91 -1.93 0.00 0.00 177.63 173.79 1whh n GLU 22 N -3.72 0.00 -1.19 5.56 2.13 -1.26 -5.12 120.64 117.03 1whh n GLU 22 Ca -0.15 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.67 1whh n GLU 22 Cb 0.64 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.35 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 -1.22 -2.29 3.63 8.31 0.00 -1.26 -5.13 105.19 107.23 1whh n GLY 23 Ca 0.00 -0.36 -0.09 0.00 0.00 0.00 0.00 46.02 45.57 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 -0.88 0.00 4.61 0.00 -1.26 -5.04 121.76 119.19 1whh s ALA 24 Ca 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 51.96 51.58 1whh s ALA 24 Cb 0.00 0.90 0.00 0.00 0.00 0.00 0.00 23.12 24.02 1whh s ALA 24 CO 0.00 -0.88 0.00 1.63 0.00 0.00 0.00 175.76 176.51 1whh n LYS 25 N -0.39 0.00 -4.56 0.00 4.76 -1.26 -5.02 118.16 111.69 1whh n LYS 25 Ca -0.07 0.00 -0.26 0.00 -2.87 0.00 0.00 58.31 55.12 1whh n LYS 25 Cb 0.61 -0.06 -0.11 0.00 -1.84 0.00 0.00 35.03 33.63 1whh n LYS 25 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1whh s ALA 26 N -1.85 2.91 0.25 7.82 0.00 -1.26 -4.94 121.76 124.68 1whh s ALA 26 Ca 0.00 -2.17 0.11 0.00 0.00 0.00 0.00 51.96 49.89 1whh s ALA 26 Cb 0.00 0.19 -0.05 0.00 0.00 0.00 0.00 23.12 23.26 1whh s ALA 26 CO 0.00 -0.09 -0.12 -1.83 0.00 0.00 0.00 175.76 173.72 1whh s GLU 27 N -3.71 1.93 -1.09 0.00 1.03 -1.26 -5.03 118.70 110.56 1whh s GLU 27 Ca 0.34 -1.54 -0.24 0.00 0.03 0.00 0.00 54.97 53.56 1whh s GLU 27 Cb 0.07 -1.97 -0.10 0.00 -0.80 0.00 0.00 34.13 31.32 1whh s GLU 27 CO 0.17 0.37 1.99 0.08 -1.33 0.00 0.00 175.26 176.53 1whh s VAL 28 N -2.22 3.42 0.00 1.83 1.01 -1.26 -3.02 120.40 120.16 1whh s VAL 28 Ca 0.29 -0.63 0.00 0.00 0.00 0.00 0.00 61.98 61.63 1whh s VAL 28 Cb -0.06 -4.29 0.00 0.00 0.00 0.00 0.00 36.38 32.02 1whh s VAL 28 CO 0.16 -0.79 0.00 0.61 0.00 0.00 0.00 175.10 175.08 1whh n GLY 29 N 6.12 0.19 3.44 4.51 0.00 -1.05 -4.95 105.19 113.45 1whh n GLY 29 Ca 0.43 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.36 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 -0.23 -0.03 0.04 1.61 -1.08 -1.17 -5.00 116.67 110.81 1whh s ASP 30 Ca 0.00 -0.92 -0.30 0.00 -0.52 0.00 0.00 52.55 50.81 1whh s ASP 30 Cb 0.00 0.50 -0.04 0.00 -1.46 0.00 0.00 42.92 41.92 1whh s ASP 30 CO 0.00 -1.00 1.05 -1.10 0.52 0.00 0.00 175.17 174.63 1whh s GLN 31 N -4.00 4.54 0.31 4.34 1.11 -1.26 -3.33 119.66 121.36 1whh s GLN 31 Ca 0.21 1.54 0.03 0.00 0.01 0.00 0.00 55.36 57.14 1whh s GLN 31 Cb 0.02 -3.41 -0.05 0.00 -1.01 0.00 0.00 33.01 28.56 1whh s GLN 31 CO 0.05 -0.08 0.11 0.14 0.01 0.00 0.00 175.29 175.52 1whh s VAL 32 N 0.86 0.63 -0.17 1.09 -7.23 -0.19 -2.42 120.40 112.98 1whh s VAL 32 Ca 0.53 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.66 1whh s VAL 32 Cb -0.24 -2.59 0.07 0.00 0.56 0.00 0.00 36.38 34.18 1whh s VAL 32 CO 0.29 0.00 0.18 -0.22 -0.31 0.00 0.00 175.10 175.03 1whh s LEU 33 N -3.41 0.01 -0.14 1.32 2.96 -0.55 -2.13 118.68 116.74 1whh s LEU 33 Ca 0.35 -0.19 -0.28 0.00 -0.22 0.00 0.00 54.13 53.79 1whh s LEU 33 Cb 0.06 0.21 -0.01 0.00 0.50 0.00 0.00 46.19 46.95 1whh s LEU 33 CO 0.15 -0.31 0.97 -0.69 -1.32 0.00 0.00 176.35 175.15 1whh s VAL 34 N 2.27 4.79 -1.74 1.68 1.01 0.19 -0.04 120.40 128.56 1whh s VAL 34 Ca 0.05 1.94 0.00 0.00 0.00 0.00 0.00 61.98 63.97 1whh s VAL 34 Cb -0.15 -4.27 0.00 0.00 0.00 0.00 0.00 36.38 31.96 1whh s VAL 34 CO -0.10 -0.02 0.00 0.00 0.00 0.00 0.00 175.10 174.99 1whh n ALA 35 N 5.24 -0.53 -2.87 5.51 0.00 -0.44 -1.57 120.51 125.84 1whh n ALA 35 Ca 0.08 0.20 -0.21 0.00 0.00 0.00 0.00 53.44 53.52 1whh n ALA 35 Cb 0.48 -1.98 0.01 0.00 0.00 0.00 0.00 19.45 17.96 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 -0.76 -0.51 1.91 0.00 0.00 -1.23 -4.76 105.19 99.85 1whh n GLY 36 Ca -0.21 0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.89 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 -3.61 0.00 -2.03 1.61 6.02 -0.61 -5.07 117.38 113.69 1whh n GLN 37 Ca -0.13 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.43 1whh n GLN 37 Cb 0.62 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 -0.96 3.74 -0.16 -1.09 -0.14 -0.83 -4.81 119.74 115.49 1whh s LYS 38 Ca 0.00 1.75 -0.16 0.00 -1.36 0.00 0.00 55.97 56.20 1whh s LYS 38 Cb 0.00 -4.08 -0.04 0.00 -1.68 0.00 0.00 37.83 32.03 1whh s LYS 38 CO 0.00 -1.37 0.40 -1.14 -0.76 0.00 0.00 175.35 172.48 1whh s GLN 39 N 4.85 4.27 0.11 1.68 -0.44 -1.26 0.54 119.66 129.41 1whh s GLN 39 Ca 0.76 0.27 -0.02 0.00 -2.50 0.00 0.00 55.36 53.87 1whh s GLN 39 Cb -0.27 -3.46 0.01 0.00 -1.64 0.00 0.00 33.01 27.65 1whh s GLN 39 CO 0.31 0.12 0.18 0.41 0.50 0.00 0.00 175.29 176.81 1whh n GLY 40 N 3.49 2.42 3.17 2.59 0.00 -0.90 -4.43 105.19 111.53 1whh n GLY 40 Ca -0.09 -1.31 -0.26 0.00 0.00 0.00 0.00 46.02 44.35 1whh n GLY 40 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1whh s ILE 41 N -2.62 1.50 -0.04 -0.61 -1.09 -1.23 -1.02 121.20 116.09 1whh s ILE 41 Ca 0.07 -0.79 -0.30 0.00 -2.23 0.00 0.00 60.65 57.40 1whh s ILE 41 Cb -0.01 -1.26 -0.05 0.00 -1.58 0.00 0.00 42.46 39.56 1whh s ILE 41 CO 0.05 0.43 1.50 -0.69 -1.23 0.00 0.00 174.94 175.00 1whh s VAL 42 N -0.26 3.68 -0.08 2.92 1.01 -1.21 -0.98 120.40 125.49 1whh s VAL 42 Ca 0.03 0.95 0.03 0.00 0.00 0.00 0.00 61.98 62.98 1whh s VAL 42 Cb -0.09 -3.61 -0.07 0.00 0.00 0.00 0.00 36.38 32.61 1whh s VAL 42 CO 0.01 -0.05 -0.03 0.54 0.00 0.00 0.00 175.10 175.56 1whh n ARG 43 N 6.28 1.33 -3.64 2.72 5.12 -0.94 -2.53 116.66 125.00 1whh n ARG 43 Ca 0.15 0.03 -0.25 0.00 -1.93 0.00 0.00 57.85 55.84 1whh n ARG 43 Cb 0.43 -1.17 -0.17 0.00 -1.16 0.00 0.00 32.46 30.39 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 -2.16 0.32 -0.11 -1.55 5.36 -1.15 -4.98 117.98 113.70 1whh s PHE 44 Ca -0.08 -0.32 -0.03 0.00 -0.96 0.00 0.00 56.93 55.54 1whh s PHE 44 Cb 0.03 -0.72 -0.03 0.00 -0.34 0.00 0.00 43.02 41.95 1whh s PHE 44 CO 0.22 -0.48 -0.01 -0.47 -1.46 0.00 0.00 175.22 173.03 1whh s TYR 45 N 2.10 3.13 -5.00 10.12 5.04 -1.26 0.10 117.35 131.57 1whh s TYR 45 Ca 0.02 0.07 0.00 0.00 -2.44 0.00 0.00 57.07 54.72 1whh s TYR 45 Cb -0.16 -1.85 0.00 0.00 0.35 0.00 0.00 41.96 40.31 1whh s TYR 45 CO -0.08 0.32 0.00 0.41 -1.34 0.00 0.00 175.55 174.86 1whh n GLY 46 N 2.58 -0.20 3.94 8.97 0.00 -0.97 -5.01 105.19 114.50 1whh n GLY 46 Ca -0.18 -1.39 -0.24 0.00 0.00 0.00 0.00 46.02 44.20 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 2.61 0.17 1.61 1.02 -1.26 -0.85 119.74 121.04 1whh s LYS 47 Ca 0.00 -0.34 0.01 0.00 0.02 0.00 0.00 55.97 55.66 1whh s LYS 47 Cb 0.00 -2.33 -0.01 0.00 -0.52 0.00 0.00 37.83 34.97 1whh s LYS 47 CO 0.00 -0.82 0.05 0.25 -0.92 0.00 0.00 175.35 173.91 1whh n THR 48 N -2.57 0.00 -0.05 2.17 -2.24 -1.26 -4.89 114.28 105.45 1whh n THR 48 Ca 0.06 -0.97 -0.05 0.00 -2.27 0.00 0.00 64.05 60.82 1whh n THR 48 Cb 0.59 0.33 -0.07 0.00 -2.10 0.00 0.00 70.33 69.08 1whh n THR 48 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1whh n ASP 49 N -1.77 2.66 -0.03 3.42 9.92 -1.26 -4.58 116.55 124.91 1whh n ASP 49 Ca -0.03 -0.01 -0.06 0.00 -0.53 0.00 0.00 54.79 54.16 1whh n ASP 49 Cb 0.25 0.59 0.14 0.00 -0.64 0.00 0.00 41.12 41.46 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 0.71 -3.09 1.24 -5.15 -1.98 -3.45 116.94 105.22 1whh h PHE 50 Ca -0.27 -0.16 -0.13 0.00 -0.20 0.00 0.00 57.97 57.21 1whh h PHE 50 Cb 1.58 -0.17 -0.22 0.00 0.22 0.00 0.00 35.95 37.36 1whh h PHE 50 CO 0.00 0.82 -0.34 0.00 -2.00 0.00 0.00 178.31 176.80 1whh s ALA 51 N -4.51 -0.70 1.00 12.09 0.00 -1.26 -5.17 121.76 123.21 1whh s ALA 51 Ca -0.08 0.47 -0.15 0.00 0.00 0.00 0.00 51.96 52.20 1whh s ALA 51 Cb 0.13 -0.14 0.19 0.00 0.00 0.00 0.00 23.12 23.30 1whh s ALA 51 CO 0.82 -0.21 1.17 -1.25 0.00 0.00 0.00 175.76 176.29 1whh s PRO 52 N -0.75 0.36 0.00 0.00 0.04 -1.26 -3.98 135.00 129.41 1whh s PRO 52 Ca -0.08 0.06 0.00 0.00 0.04 0.00 0.00 61.00 61.01 1whh s PRO 52 Cb -0.04 -1.77 0.00 0.00 0.04 0.00 0.00 34.50 32.73 1whh s PRO 52 CO 0.02 -2.68 0.00 0.41 0.04 0.00 0.00 177.00 174.80 1whh n GLY 53 N -2.15 0.01 3.53 0.56 0.00 -1.26 -4.87 105.19 101.01 1whh n GLY 53 Ca 0.10 -1.83 -0.43 0.00 0.00 0.00 0.00 46.02 43.86 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 -1.74 3.04 0.24 1.61 1.51 -1.26 -4.23 117.35 116.52 1whh s TYR 54 Ca 0.00 0.07 0.07 0.00 -1.01 0.00 0.00 57.07 56.20 1whh s TYR 54 Cb 0.00 -3.49 -0.04 0.00 -0.11 0.00 0.00 41.96 38.33 1whh s TYR 54 CO 0.00 -0.91 0.21 -1.58 -1.11 0.00 0.00 175.55 172.15 1whh s TRP 55 N 3.04 3.15 -0.23 2.71 0.52 -0.03 -4.15 118.94 123.95 1whh s TRP 55 Ca 0.26 -0.09 -0.02 0.00 0.02 0.00 0.00 56.10 56.28 1whh s TRP 55 Cb -0.13 -1.44 0.01 0.00 -1.15 0.00 0.00 33.47 30.77 1whh s TRP 55 CO 0.20 0.51 -0.08 0.71 0.02 0.00 0.00 176.95 178.32 1whh s TYR 56 N -2.06 2.99 -1.47 -1.98 1.51 -1.23 -2.30 117.35 112.81 1whh s TYR 56 Ca 0.33 -1.38 -0.13 0.00 -1.01 0.00 0.00 57.07 54.87 1whh s TYR 56 Cb -0.08 -2.05 0.01 0.00 -0.11 0.00 0.00 41.96 39.72 1whh s TYR 56 CO 0.25 -0.69 2.36 0.41 -1.11 0.00 0.00 175.55 176.78 1whh n GLY 57 N 4.70 4.34 3.75 0.71 0.00 0.28 -3.89 105.19 115.09 1whh n GLY 57 Ca -0.18 -1.56 -0.41 0.00 0.00 0.00 0.00 46.02 43.87 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 3.04 3.49 -0.41 -0.61 1.01 -1.13 -2.22 121.20 124.37 1whh s ILE 58 Ca 0.52 1.39 -0.11 0.00 0.00 0.00 0.00 60.65 62.44 1whh s ILE 58 Cb 0.15 -3.88 0.06 0.00 0.01 0.00 0.00 42.46 38.79 1whh s ILE 58 CO -0.08 0.28 0.27 -0.70 0.00 0.00 0.00 174.94 174.71 1whh s GLU 59 N -0.95 2.77 1.22 2.79 -6.30 -0.15 -1.22 118.70 116.86 1whh s GLU 59 Ca 0.48 -1.28 -0.14 0.00 -2.50 0.00 0.00 54.97 51.54 1whh s GLU 59 Cb -0.33 -3.84 0.31 0.00 0.00 0.00 0.00 34.13 30.28 1whh s GLU 59 CO 0.40 -0.87 1.01 -0.51 0.02 0.00 0.00 175.26 175.31 1whh s LEU 60 N 1.53 0.47 -0.20 2.70 1.43 0.28 -3.57 118.68 121.32 1whh s LEU 60 Ca 0.03 1.48 0.15 0.00 -1.03 0.00 0.00 54.13 54.75 1whh s LEU 60 Cb -0.22 -3.29 -0.23 0.00 0.03 0.00 0.00 46.19 42.48 1whh s LEU 60 CO 0.05 -4.50 0.02 0.47 0.23 0.00 0.00 176.35 172.62 1whh n ASP 61 N -5.12 0.42 -4.36 2.29 8.00 -1.26 -4.88 116.55 111.64 1whh n ASP 61 Ca 0.03 -0.02 -0.29 0.00 0.71 0.00 0.00 54.79 55.21 1whh n ASP 61 Cb 0.54 0.77 -0.14 0.00 -0.02 0.00 0.00 41.12 42.27 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 -2.48 1.57 -0.85 -1.24 -1.52 -1.26 -5.04 119.66 108.84 1whh s GLN 62 Ca -0.14 -1.23 -0.20 0.00 -1.95 0.00 0.00 55.36 51.84 1whh s GLN 62 Cb 0.06 -1.91 -0.20 0.00 -0.22 0.00 0.00 33.01 30.73 1whh s GLN 62 CO 0.78 0.47 2.34 -2.30 -0.25 0.00 0.00 175.29 176.32 1whh n PRO 63 N 1.33 0.38 -2.30 2.91 -0.02 -1.26 -4.43 135.00 131.61 1whh n PRO 63 Ca -0.18 -0.53 -0.02 0.00 -2.02 0.00 0.00 63.50 60.75 1whh n PRO 63 Cb 0.53 -2.77 0.09 0.00 -0.02 0.00 0.00 33.50 31.32 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 7.68 0.00 -0.94 3.45 5.66 -0.08 -5.02 114.28 125.03 1whh n THR 64 Ca 0.54 -0.72 0.00 0.00 -3.05 0.00 0.00 64.05 60.82 1whh n THR 64 Cb 0.33 0.85 0.00 0.00 -1.55 0.00 0.00 70.33 69.96 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 -1.12 2.01 0.28 1.09 0.00 0.21 -4.95 105.19 102.72 1whh n GLY 65 Ca -0.14 -1.88 0.00 0.00 0.00 0.00 0.00 46.02 43.99 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 -4.47 1.61 5.02 -0.90 -4.89 118.16 114.53 1whh n LYS 66 Ca 0.00 0.00 -0.23 0.00 -2.02 0.00 0.00 58.31 56.06 1whh n LYS 66 Cb 0.00 -0.83 -0.10 0.00 -0.02 0.00 0.00 35.03 34.08 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 -1.95 1.90 -0.49 2.13 -3.43 -1.19 -4.99 115.29 107.28 1whh s HIS 67 Ca 0.00 -1.04 0.02 0.00 -0.80 0.00 0.00 55.06 53.23 1whh s HIS 67 Cb 0.00 -1.25 0.54 0.00 -1.43 0.00 0.00 32.58 30.44 1whh s HIS 67 CO 0.00 -0.07 1.92 -0.25 -2.00 0.00 0.00 174.74 174.34 1whh n ASP 68 N -0.84 5.10 0.00 7.38 9.92 -1.26 -3.19 116.55 133.65 1whh n ASP 68 Ca -0.04 -3.55 0.00 0.00 -0.53 0.00 0.00 54.79 50.67 1whh n ASP 68 Cb 0.66 -0.88 0.00 0.00 -0.64 0.00 0.00 41.12 40.26 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1whh n GLY 69 N -0.91 3.03 3.79 0.44 0.00 -1.26 -4.64 105.19 105.63 1whh n GLY 69 Ca 0.56 -0.83 -0.31 0.00 0.00 0.00 0.00 46.02 45.44 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 5.62 -0.06 1.61 1.04 -1.26 -2.24 113.70 118.40 1whh s SER 70 Ca 0.00 0.05 -0.01 0.00 0.48 0.00 0.00 55.95 56.48 1whh s SER 70 Cb 0.00 -1.56 0.03 0.00 0.10 0.00 0.00 66.02 64.59 1whh s SER 70 CO 0.00 0.20 -0.01 -0.69 0.98 0.00 0.00 173.24 173.72 1whh s VAL 71 N -1.34 0.39 -1.61 5.02 1.01 -0.11 -4.81 120.40 118.97 1whh s VAL 71 Ca 0.28 0.07 -0.03 0.00 0.00 0.00 0.00 61.98 62.29 1whh s VAL 71 Cb -0.12 -0.52 0.00 0.00 0.00 0.00 0.00 36.38 35.74 1whh s VAL 71 CO 0.20 0.25 0.45 0.49 0.00 0.00 0.00 175.10 176.49 1whh n PHE 72 N 4.86 -1.71 -1.76 5.22 3.72 -1.26 -1.84 117.46 124.69 1whh n PHE 72 Ca -0.12 0.39 0.00 0.00 -0.05 0.00 0.00 57.45 57.67 1whh n PHE 72 Cb 0.50 -4.36 0.00 0.00 -0.94 0.00 0.00 39.48 34.69 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 -1.40 0.40 2.75 1.37 0.00 -1.26 -5.04 105.19 102.01 1whh n GLY 73 Ca -0.15 -0.91 -0.30 0.00 0.00 0.00 0.00 46.02 44.66 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 0.91 -0.20 1.61 1.01 -0.77 -5.10 120.40 115.86 1whh s VAL 74 Ca 0.00 -1.38 -0.29 0.00 0.00 0.00 0.00 61.98 60.31 1whh s VAL 74 Cb 0.00 -1.67 -0.00 0.00 0.00 0.00 0.00 36.38 34.71 1whh s VAL 74 CO 0.00 -0.64 1.16 -0.60 0.00 0.00 0.00 175.10 175.02 1whh s ARG 75 N 1.60 4.23 -0.22 2.72 3.52 -1.26 -0.93 118.95 128.62 1whh s ARG 75 Ca 0.09 1.50 -0.18 0.00 -0.13 0.00 0.00 55.73 57.01 1whh s ARG 75 Cb -0.17 -3.71 -0.18 0.00 -1.56 0.00 0.00 34.95 29.32 1whh s ARG 75 CO -0.24 -0.69 0.10 0.66 -0.81 0.00 0.00 175.30 174.32 1whh n TYR 76 N 6.52 0.80 -3.85 5.12 4.02 -0.95 -4.95 117.16 123.88 1whh n TYR 76 Ca 0.13 0.32 -0.09 0.00 -0.01 0.00 0.00 57.90 58.25 1whh n TYR 76 Cb 0.45 -1.08 -0.07 0.00 -0.02 0.00 0.00 39.34 38.63 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 -2.42 0.16 -0.48 -0.72 -0.71 -1.25 -4.94 117.98 107.63 1whh s PHE 77 Ca -0.31 -0.55 -0.23 0.00 -1.04 0.00 0.00 56.93 54.80 1whh s PHE 77 Cb 0.08 0.01 0.03 0.00 -1.21 0.00 0.00 43.02 41.94 1whh s PHE 77 CO 0.59 -0.65 0.81 0.95 -1.34 0.00 0.00 175.22 175.59 1whh s THR 78 N -3.89 4.60 0.33 -4.49 -4.23 -1.26 -4.61 115.64 102.09 1whh s THR 78 Ca 0.09 0.31 0.03 0.00 -1.18 0.00 0.00 61.69 60.94 1whh s THR 78 Cb 0.04 -4.38 -0.04 0.00 1.34 0.00 0.00 72.50 69.46 1whh s THR 78 CO -0.07 -0.83 0.13 0.00 -0.54 0.00 0.00 174.62 173.31 1whh s ALA 80 N -3.47 2.95 -0.16 0.00 0.00 -1.26 -4.85 121.76 114.97 1whh s ALA 80 Ca 0.33 -0.57 -0.34 0.00 0.00 0.00 0.00 51.96 51.38 1whh s ALA 80 Cb 0.05 -2.87 -0.11 0.00 0.00 0.00 0.00 23.12 20.19 1whh s ALA 80 CO 0.16 -1.23 1.96 -2.30 0.00 0.00 0.00 175.76 174.34 1whh n PRO 81 N -2.99 1.91 -3.30 0.00 -0.02 -1.26 -2.01 135.00 127.32 1whh n PRO 81 Ca 0.07 0.66 -0.16 0.00 -2.02 0.00 0.00 63.50 62.06 1whh n PRO 81 Cb 0.59 -2.63 0.08 0.00 -0.02 0.00 0.00 33.50 31.51 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 7.02 -5.06 0.00 -0.52 3.00 -1.25 -4.59 116.66 115.26 1whh n ARG 82 Ca 0.27 0.81 0.00 0.00 -0.01 0.00 0.00 57.85 58.92 1whh n ARG 82 Cb 0.29 -5.68 0.00 0.00 0.00 0.00 0.00 32.46 27.07 1whh n ARG 82 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.63 178.35 1whh n HIS 83 N -3.73 0.00 -1.97 -1.55 8.25 -0.85 -0.62 115.22 114.75 1whh n HIS 83 Ca -0.21 0.00 -0.39 0.00 -0.26 0.00 0.00 57.72 56.86 1whh n HIS 83 Cb 0.65 0.01 0.01 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 -4.12 2.88 -0.20 -1.41 0.00 -1.19 -0.56 107.32 102.72 1whh s GLY 84 Ca 0.00 1.24 -0.07 0.00 0.00 0.00 0.00 44.72 45.88 1whh s GLY 84 CO 0.00 1.78 0.43 -1.34 0.00 0.00 0.00 173.10 173.97 1whh s VAL 85 N -1.32 -0.58 -0.29 1.40 -7.23 -0.36 -2.12 120.40 109.89 1whh s VAL 85 Ca 0.63 0.15 -0.11 0.00 -1.81 0.00 0.00 61.98 60.84 1whh s VAL 85 Cb -0.38 -0.68 -0.04 0.00 0.56 0.00 0.00 36.38 35.84 1whh s VAL 85 CO 0.47 0.06 0.19 -0.36 -0.31 0.00 0.00 175.10 175.15 1whh s PHE 86 N 2.47 3.21 0.01 2.82 0.08 -1.26 -2.85 117.98 122.46 1whh s PHE 86 Ca -0.03 -0.03 0.00 0.00 0.12 0.00 0.00 56.93 56.99 1whh s PHE 86 Cb -0.11 -2.39 -0.01 0.00 -0.57 0.00 0.00 43.02 39.93 1whh s PHE 86 CO -0.13 -0.24 -0.02 0.00 -0.10 0.00 0.00 175.22 174.74 1whh s ALA 87 N 1.73 0.08 0.32 5.36 0.00 -1.25 -4.93 121.76 123.08 1whh s ALA 87 Ca 0.07 -0.34 -0.29 0.00 0.00 0.00 0.00 51.96 51.40 1whh s ALA 87 Cb -0.16 0.08 -0.12 0.00 0.00 0.00 0.00 23.12 22.92 1whh s ALA 87 CO 0.10 -0.09 1.42 -2.30 0.00 0.00 0.00 175.76 174.89 1whh n PRO 88 N 2.23 2.35 -0.18 0.00 -0.02 -1.26 -3.49 135.00 134.64 1whh n PRO 88 Ca -0.19 0.83 -0.04 0.00 -2.02 0.00 0.00 63.50 62.09 1whh n PRO 88 Cb 0.57 -2.50 0.03 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 3.34 0.17 -0.20 3.55 0.00 -1.89 1.47 119.26 125.70 1whh h ALA 89 Ca -0.47 0.19 0.06 0.00 0.00 0.00 0.00 54.91 54.68 1whh h ALA 89 Cb 1.26 0.58 -0.01 0.00 0.00 0.00 0.00 17.79 19.62 1whh h ALA 89 CO 0.68 -0.55 0.27 0.77 0.00 0.00 0.00 179.25 180.42 1whh h SER 90 N -0.10 0.00 0.95 0.00 0.02 -1.94 0.92 113.55 113.40 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 0.49 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.03 1whh h SER 90 CO -0.61 0.00 -0.69 0.03 -1.14 0.00 0.00 176.83 174.42 1whh h ARG 91 N 0.00 0.00 -6.00 3.45 3.08 0.15 -3.46 114.38 111.60 1whh h ARG 91 Ca 0.10 0.00 -0.66 0.00 0.07 0.00 0.00 59.98 59.49 1whh h ARG 91 Cb 0.63 0.00 -0.10 0.00 0.08 0.00 0.00 29.97 30.58 1whh h ARG 91 CO -0.00 0.00 -0.58 0.42 -1.07 0.00 0.00 179.97 178.74 1whh s ILE 92 N -3.22 4.71 0.55 2.04 1.01 0.32 -1.33 121.20 125.28 1whh s ILE 92 Ca 0.05 -0.40 0.04 0.00 0.00 0.00 0.00 60.65 60.33 1whh s ILE 92 Cb 0.12 -3.14 0.04 0.00 0.01 0.00 0.00 42.46 39.48 1whh s ILE 92 CO 0.74 0.37 0.30 0.00 0.00 0.00 0.00 174.94 176.34 1whh n GLN 93 N 1.24 0.68 -4.81 2.79 6.02 0.94 -4.85 117.38 119.40 1whh n GLN 93 Ca -0.13 -3.62 -0.25 0.00 -0.01 0.00 0.00 57.00 52.99 1whh n GLN 93 Cb 0.53 0.57 -0.15 0.00 1.02 0.00 0.00 30.24 32.20 1whh n GLN 93 CO 0.00 0.00 0.00 0.50 -1.01 0.00 0.00 177.06 176.55 1whh s ARG 94 N -4.19 1.45 -0.02 -1.09 3.52 -1.26 -1.48 118.95 115.88 1whh s ARG 94 Ca 0.23 -0.60 -0.06 0.00 -0.13 0.00 0.00 55.73 55.17 1whh s ARG 94 Cb -0.02 -1.37 -0.02 0.00 -1.56 0.00 0.00 34.95 31.98 1whh s ARG 94 CO 0.14 0.34 -0.12 -0.89 -0.81 0.00 0.00 175.30 173.96 1whh n ILE 95 N 2.77 1.16 -0.51 4.11 -0.00 -1.02 -4.94 119.36 120.93 1whh n ILE 95 Ca -0.15 0.22 0.06 0.00 -0.00 0.00 0.00 62.75 62.88 1whh n ILE 95 Cb 0.54 -1.80 -0.03 0.00 -0.00 0.00 0.00 39.64 38.35 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 2.72 -2.34 2.04 7.39 0.00 -1.25 -5.02 105.19 108.73 1whh n GLY 96 Ca -0.08 -1.35 0.00 0.00 0.00 0.00 0.00 46.02 44.60 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 -3.08 -0.73 0.00 1.61 3.41 -1.26 -4.95 113.62 108.62 1whh n SER 97 Ca -0.02 0.33 0.00 0.00 -0.26 0.00 0.00 58.87 58.93 1whh n SER 97 Cb 0.24 0.84 0.00 0.00 -0.26 0.00 0.00 64.21 65.03 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 0.66 4.04 3.66 5.00 0.00 -1.26 -5.06 105.19 112.23 1whh n GLY 98 Ca 0.00 -1.38 -0.49 0.00 0.00 0.00 0.00 46.02 44.15 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 -0.97 1.92 0.00 1.61 -0.02 -1.26 -4.76 135.00 131.52 1whh n PRO 99 Ca 0.00 0.70 0.00 0.00 -2.02 0.00 0.00 63.50 62.18 1whh n PRO 99 Cb 0.00 -2.46 0.00 0.00 -0.02 0.00 0.00 33.50 31.02 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 4.41 0.00 -2.49 2.55 3.41 -1.26 -5.12 113.62 115.12 1whh n SER 100 Ca 0.20 0.00 -0.00 0.00 -0.26 0.00 0.00 58.87 58.80 1whh n SER 100 Cb 0.26 0.17 -0.00 0.00 -0.26 0.00 0.00 64.21 64.38 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 -2.25 -6.61 -0.84 4.04 2.88 -1.26 -5.35 113.62 104.23 1whh n SER 101 Ca 0.00 1.17 0.13 0.00 -1.33 0.00 0.00 58.87 58.84 1whh n SER 101 Cb 0.00 -4.54 0.21 0.00 -0.75 0.00 0.00 64.21 59.12 1whh n SER 101 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42