#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 -7.88 -4.70 1.61 7.64 -1.26 -4.84 113.62 104.19 1whh n SER 2 Ca 0.00 1.50 -0.36 0.00 1.01 0.00 0.00 58.87 61.02 1whh n SER 2 Cb 0.00 -5.00 -0.08 0.00 -1.01 0.00 0.00 64.21 58.12 1whh n SER 2 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1whh s SER 3 N -7.17 6.20 0.00 6.43 0.15 -1.26 -4.85 113.70 113.20 1whh s SER 3 Ca 0.00 0.22 0.00 0.00 0.70 0.00 0.00 55.95 56.87 1whh s SER 3 Cb 0.00 -2.11 0.00 0.00 -1.71 0.00 0.00 66.02 62.20 1whh s SER 3 CO 0.00 0.12 0.00 0.61 1.20 0.00 0.00 173.24 175.17 1whh n GLY 4 N 3.80 0.00 2.00 9.45 0.00 -1.26 -5.05 105.19 114.13 1whh n GLY 4 Ca -0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.87 1whh n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1whh n SER 5 N 0.00 0.00 -4.58 1.61 3.41 -1.26 -5.01 113.62 107.79 1whh n SER 5 Ca 0.00 0.00 -0.24 0.00 -0.26 0.00 0.00 58.87 58.37 1whh n SER 5 Cb 0.00 0.38 -0.08 0.00 -0.26 0.00 0.00 64.21 64.25 1whh n SER 5 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1whh s SER 6 N -2.72 4.53 0.00 4.04 1.04 -1.26 -4.66 113.70 114.67 1whh s SER 6 Ca 0.00 -1.48 0.00 0.00 0.48 0.00 0.00 55.95 54.95 1whh s SER 6 Cb 0.00 -2.59 0.00 0.00 0.10 0.00 0.00 66.02 63.53 1whh s SER 6 CO 0.00 -3.61 0.00 0.61 0.98 0.00 0.00 173.24 171.22 1whh n GLY 7 N 5.89 3.90 2.43 7.32 0.00 -1.26 -5.13 105.19 118.33 1whh n GLY 7 Ca 0.44 -1.65 -0.02 0.00 0.00 0.00 0.00 46.02 44.79 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 -1.49 -5.02 -3.81 1.61 5.02 -1.26 -4.98 118.16 108.23 1whh n LYS 8 Ca 0.00 3.68 -0.29 0.00 -2.02 0.00 0.00 58.31 59.68 1whh n LYS 8 Cb 0.00 -4.84 -0.12 0.00 -0.02 0.00 0.00 35.03 30.04 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 -0.62 4.06 -0.85 4.39 0.01 -1.26 -4.98 113.70 114.46 1whh s SER 9 Ca -0.10 -3.39 -0.20 0.00 1.31 0.00 0.00 55.95 53.58 1whh s SER 9 Cb 0.01 -1.37 -0.20 0.00 0.21 0.00 0.00 66.02 64.66 1whh s SER 9 CO 0.26 -0.15 2.27 -2.65 0.41 0.00 0.00 173.24 173.38 1whh n PRO 10 N 2.56 0.34 -3.30 12.44 -0.02 -1.26 -4.79 135.00 140.97 1whh n PRO 10 Ca 0.16 -0.63 -0.08 0.00 -2.02 0.00 0.00 63.50 60.93 1whh n PRO 10 Cb 0.36 -2.83 -0.06 0.00 -0.02 0.00 0.00 33.50 30.96 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 7.15 0.19 0.18 2.55 1.04 -1.26 -5.14 113.70 118.41 1whh s SER 11 Ca 1.01 -0.18 -0.30 0.00 0.48 0.00 0.00 55.95 56.96 1whh s SER 11 Cb -0.34 1.19 -0.08 0.00 0.10 0.00 0.00 66.02 66.90 1whh s SER 11 CO 0.23 -0.34 0.95 -0.44 0.98 0.00 0.00 173.24 174.62 1whh s SER 12 N 2.57 7.58 1.06 7.02 0.01 -1.26 -5.06 113.70 125.62 1whh s SER 12 Ca 0.11 1.88 -0.17 0.00 1.31 0.00 0.00 55.95 59.08 1whh s SER 12 Cb -0.13 -2.60 0.23 0.00 0.21 0.00 0.00 66.02 63.73 1whh s SER 12 CO -0.27 0.05 1.21 -2.16 0.41 0.00 0.00 173.24 172.49 1whh s PRO 13 N -0.63 -0.09 1.05 12.44 0.04 -1.26 -5.06 135.00 141.48 1whh s PRO 13 Ca 0.44 -0.17 -0.16 0.00 0.04 0.00 0.00 61.00 61.14 1whh s PRO 13 Cb -0.25 -1.74 0.22 0.00 0.04 0.00 0.00 34.50 32.77 1whh s PRO 13 CO 0.31 -2.94 1.19 0.45 0.04 0.00 0.00 177.00 176.05 1whh s SER 14 N -4.35 2.34 -0.16 6.66 0.15 -1.26 -5.01 113.70 112.06 1whh s SER 14 Ca 0.71 0.59 0.15 0.00 0.70 0.00 0.00 55.95 58.11 1whh s SER 14 Cb -0.08 -0.85 0.43 0.00 -1.71 0.00 0.00 66.02 63.82 1whh s SER 14 CO 0.54 -3.24 1.20 0.18 1.20 0.00 0.00 173.24 173.12 1whh n LEU 15 N -4.16 2.39 -0.12 3.45 4.77 -1.26 -4.93 117.00 117.13 1whh n LEU 15 Ca 0.12 -3.42 0.00 0.00 -0.03 0.00 0.00 56.01 52.68 1whh n LEU 15 Cb 0.59 -0.32 0.00 0.00 -2.33 0.00 0.00 43.42 41.36 1whh n LEU 15 CO 0.48 1.20 0.00 0.61 -1.33 0.00 0.00 177.39 178.36 1whh n GLY 16 N -0.61 1.10 3.68 -0.72 0.00 -1.26 -5.02 105.19 102.36 1whh n GLY 16 Ca 0.17 -0.37 -0.42 0.00 0.00 0.00 0.00 46.02 45.40 1whh n GLY 16 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whh s SER 17 N -2.47 6.58 -0.05 1.61 1.04 -1.26 -4.86 113.70 114.28 1whh s SER 17 Ca 0.00 2.50 -0.00 0.00 0.48 0.00 0.00 55.95 58.93 1whh s SER 17 Cb 0.00 -2.56 -0.03 0.00 0.10 0.00 0.00 66.02 63.54 1whh s SER 17 CO 0.00 -0.92 -0.05 -0.11 0.98 0.00 0.00 173.24 173.14 1whh n LEU 18 N 6.01 2.36 -1.47 2.42 0.00 -1.26 -5.14 117.00 119.91 1whh n LEU 18 Ca 0.17 -0.00 0.18 0.00 0.00 0.00 0.00 56.01 56.35 1whh n LEU 18 Cb 0.41 -0.16 -0.09 0.00 0.00 0.00 0.00 43.42 43.58 1whh n LEU 18 CO 0.63 0.46 -0.59 1.67 0.00 0.00 0.00 177.39 179.57 1whh n GLN 19 N -2.78 -3.34 -3.13 1.96 7.27 -1.26 -4.99 117.38 111.11 1whh n GLN 19 Ca -0.09 2.66 0.04 0.00 0.07 0.00 0.00 57.00 59.68 1whh n GLN 19 Cb 0.58 -3.93 -0.00 0.00 2.41 0.00 0.00 30.24 29.30 1whh n GLN 19 CO 0.00 0.00 0.00 -1.14 0.07 0.00 0.00 177.06 175.99 1whh s GLN 20 N -3.97 0.48 -0.03 3.69 0.74 -1.26 -5.03 119.66 114.29 1whh s GLN 20 Ca 0.00 0.26 0.00 0.00 0.05 0.00 0.00 55.36 55.67 1whh s GLN 20 Cb 0.00 0.16 -0.02 0.00 1.10 0.00 0.00 33.01 34.25 1whh s GLN 20 CO 0.00 -0.83 -0.03 -2.13 -0.55 0.00 0.00 175.29 171.75 1whh n ARG 21 N 5.02 0.09 -2.74 1.67 0.00 -1.26 -5.02 116.66 114.42 1whh n ARG 21 Ca 0.07 0.02 -0.20 0.00 -0.00 0.00 0.00 57.85 57.74 1whh n ARG 21 Cb 0.56 -1.07 0.01 0.00 0.00 0.00 0.00 32.46 31.96 1whh n ARG 21 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 1whh n GLU 22 N -2.59 -3.17 0.00 -0.14 1.02 -1.26 -4.91 120.64 109.58 1whh n GLU 22 Ca -0.06 0.85 0.00 0.00 -0.02 0.00 0.00 57.16 57.93 1whh n GLU 22 Cb 0.56 -5.59 0.00 0.00 -0.02 0.00 0.00 31.44 26.39 1whh n GLU 22 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1whh n GLY 23 N -1.19 0.22 3.78 0.62 0.00 -1.26 -5.05 105.19 102.31 1whh n GLY 23 Ca -0.16 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.50 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 -3.13 3.21 -0.03 4.61 0.00 -1.26 -5.01 121.76 120.14 1whh s ALA 24 Ca 0.00 0.51 -0.06 0.00 0.00 0.00 0.00 51.96 52.41 1whh s ALA 24 Cb 0.00 -3.17 -0.03 0.00 0.00 0.00 0.00 23.12 19.92 1whh s ALA 24 CO 0.00 0.18 0.35 0.87 0.00 0.00 0.00 175.76 177.16 1whh h LYS 25 N 3.16 -0.20 0.00 0.00 1.79 -1.96 -3.47 116.57 115.88 1whh h LYS 25 Ca -0.47 0.01 -0.38 0.00 -2.18 0.00 0.00 60.65 57.64 1whh h LYS 25 Cb 1.19 0.05 0.10 0.00 -1.58 0.00 0.00 32.23 31.98 1whh h LYS 25 CO 0.65 -0.13 0.19 0.00 -1.08 0.00 0.00 179.45 179.07 1whh n ALA 26 N -2.44 -0.35 -2.39 3.86 0.00 -1.26 -5.07 120.51 112.86 1whh n ALA 26 Ca -0.03 -1.57 -0.11 0.00 0.00 0.00 0.00 53.44 51.73 1whh n ALA 26 Cb 0.08 0.15 -0.09 0.00 0.00 0.00 0.00 19.45 19.59 1whh n ALA 26 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1whh s GLU 27 N -4.94 1.18 -1.03 0.00 2.02 -1.26 -5.07 118.70 109.60 1whh s GLU 27 Ca 0.58 -1.48 -0.24 0.00 0.02 0.00 0.00 54.97 53.85 1whh s GLU 27 Cb -0.03 0.31 -0.08 0.00 0.10 0.00 0.00 34.13 34.43 1whh s GLU 27 CO 0.39 -0.40 1.98 0.08 0.02 0.00 0.00 175.26 177.33 1whh s VAL 28 N -4.09 3.44 0.00 2.63 1.01 -1.26 -3.06 120.40 119.06 1whh s VAL 28 Ca 0.31 -0.57 0.00 0.00 0.00 0.00 0.00 61.98 61.72 1whh s VAL 28 Cb 0.06 -4.20 0.00 0.00 0.00 0.00 0.00 36.38 32.24 1whh s VAL 28 CO 0.08 -0.85 0.00 0.61 0.00 0.00 0.00 175.10 174.94 1whh n GLY 29 N 6.34 0.37 3.25 4.51 0.00 -0.90 -4.97 105.19 113.79 1whh n GLY 29 Ca 0.43 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.32 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 -0.45 -0.15 0.36 1.61 -1.08 -1.17 -4.99 116.67 110.79 1whh s ASP 30 Ca 0.00 -0.08 -0.27 0.00 -0.52 0.00 0.00 52.55 51.68 1whh s ASP 30 Cb 0.00 0.34 -0.09 0.00 -1.46 0.00 0.00 42.92 41.71 1whh s ASP 30 CO 0.00 -0.55 1.23 -1.10 0.52 0.00 0.00 175.17 175.27 1whh s GLN 31 N -2.04 4.22 0.28 4.34 -0.21 -1.26 -2.31 119.66 122.68 1whh s GLN 31 Ca -0.09 2.01 -0.00 0.00 0.02 0.00 0.00 55.36 57.31 1whh s GLN 31 Cb -0.03 -2.89 -0.02 0.00 1.00 0.00 0.00 33.01 31.07 1whh s GLN 31 CO -0.00 -0.23 0.30 0.14 -2.12 0.00 0.00 175.29 173.37 1whh s VAL 32 N -1.26 0.00 -0.23 1.09 -7.23 0.73 -2.73 120.40 110.77 1whh s VAL 32 Ca 0.53 -1.84 -0.04 0.00 -1.81 0.00 0.00 61.98 58.82 1whh s VAL 32 Cb -0.35 -2.50 0.09 0.00 0.56 0.00 0.00 36.38 34.18 1whh s VAL 32 CO 0.45 0.00 0.14 -0.22 -0.31 0.00 0.00 175.10 175.16 1whh s LEU 33 N -3.23 0.32 -0.07 1.32 2.96 -0.71 -2.00 118.68 117.26 1whh s LEU 33 Ca 0.36 -0.85 -0.30 0.00 -0.22 0.00 0.00 54.13 53.12 1whh s LEU 33 Cb 0.03 -0.14 -0.03 0.00 0.50 0.00 0.00 46.19 46.54 1whh s LEU 33 CO 0.18 -0.39 1.29 -0.69 -1.32 0.00 0.00 176.35 175.43 1whh s VAL 34 N 2.17 4.09 -1.71 1.68 1.01 0.18 -1.05 120.40 126.77 1whh s VAL 34 Ca 0.06 1.40 0.00 0.00 0.00 0.00 0.00 61.98 63.44 1whh s VAL 34 Cb -0.16 -3.90 0.00 0.00 0.00 0.00 0.00 36.38 32.32 1whh s VAL 34 CO -0.23 -0.04 0.00 0.00 0.00 0.00 0.00 175.10 174.83 1whh n ALA 35 N 5.74 -0.48 -3.33 5.51 0.00 -0.34 -1.59 120.51 126.02 1whh n ALA 35 Ca 0.13 0.22 -0.24 0.00 0.00 0.00 0.00 53.44 53.54 1whh n ALA 35 Cb 0.45 -1.88 0.04 0.00 0.00 0.00 0.00 19.45 18.06 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 -0.64 -0.52 1.97 0.00 0.00 -1.16 -4.77 105.19 100.07 1whh n GLY 36 Ca -0.20 0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 -4.31 0.00 -1.97 1.61 6.02 -0.62 -5.06 117.38 113.06 1whh n GLN 37 Ca -0.05 0.00 -0.41 0.00 -0.01 0.00 0.00 57.00 56.53 1whh n GLN 37 Cb 0.58 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.81 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 -0.98 2.99 0.03 -1.09 1.02 -0.90 -4.83 119.74 115.99 1whh s LYS 38 Ca 0.00 1.17 -0.28 0.00 0.02 0.00 0.00 55.97 56.89 1whh s LYS 38 Cb 0.00 -4.30 -0.05 0.00 -0.52 0.00 0.00 37.83 32.97 1whh s LYS 38 CO 0.00 -2.27 0.88 -1.14 -0.92 0.00 0.00 175.35 171.90 1whh s GLN 39 N 6.35 4.57 0.18 1.68 -0.44 -1.26 -0.65 119.66 130.09 1whh s GLN 39 Ca 0.78 1.26 -0.06 0.00 -2.50 0.00 0.00 55.36 54.83 1whh s GLN 39 Cb -0.19 -3.41 0.02 0.00 -1.64 0.00 0.00 33.01 27.79 1whh s GLN 39 CO 0.29 0.13 0.35 0.41 0.50 0.00 0.00 175.29 176.96 1whh n GLY 40 N 2.61 1.71 3.10 2.59 0.00 -0.85 -4.72 105.19 109.63 1whh n GLY 40 Ca 0.02 -1.19 -0.25 0.00 0.00 0.00 0.00 46.02 44.60 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 -2.58 1.28 0.02 -0.61 1.01 -1.25 -0.19 121.20 118.88 1whh s ILE 41 Ca 0.09 -0.63 -0.30 0.00 0.00 0.00 0.00 60.65 59.80 1whh s ILE 41 Cb -0.02 -1.11 -0.08 0.00 0.01 0.00 0.00 42.46 41.26 1whh s ILE 41 CO 0.06 0.37 1.83 -0.69 0.00 0.00 0.00 174.94 176.51 1whh s VAL 42 N 0.10 3.16 -0.11 2.92 1.01 -0.98 -2.62 120.40 123.88 1whh s VAL 42 Ca -0.04 0.29 0.07 0.00 0.00 0.00 0.00 61.98 62.30 1whh s VAL 42 Cb -0.11 -3.18 -0.12 0.00 0.00 0.00 0.00 36.38 32.97 1whh s VAL 42 CO 0.02 -0.02 0.00 0.54 0.00 0.00 0.00 175.10 175.64 1whh n ARG 43 N 7.05 1.93 -3.56 2.72 5.12 -0.94 -2.11 116.66 126.87 1whh n ARG 43 Ca 0.18 0.01 -0.14 0.00 -1.93 0.00 0.00 57.85 55.98 1whh n ARG 43 Cb 0.41 -1.26 -0.12 0.00 -1.16 0.00 0.00 32.46 30.33 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 -2.25 -0.47 -0.28 -1.55 5.36 -1.15 -4.92 117.98 112.73 1whh s PHE 44 Ca -0.08 0.77 -0.03 0.00 -0.96 0.00 0.00 56.93 56.63 1whh s PHE 44 Cb 0.03 -0.10 0.03 0.00 -0.34 0.00 0.00 43.02 42.64 1whh s PHE 44 CO 0.39 -0.49 -0.00 -0.47 -1.46 0.00 0.00 175.22 173.18 1whh s TYR 45 N 2.42 3.14 0.00 10.12 5.04 -1.26 0.97 117.35 137.79 1whh s TYR 45 Ca 0.05 -1.49 0.00 0.00 -2.44 0.00 0.00 57.07 53.19 1whh s TYR 45 Cb -0.14 -2.13 0.00 0.00 0.35 0.00 0.00 41.96 40.04 1whh s TYR 45 CO -0.11 -0.71 0.00 0.41 -1.34 0.00 0.00 175.55 173.80 1whh n GLY 46 N 4.71 1.12 3.94 8.97 0.00 -1.16 -5.03 105.19 117.75 1whh n GLY 46 Ca -0.15 -0.65 -0.24 0.00 0.00 0.00 0.00 46.02 44.98 1whh n GLY 46 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1whh s LYS 47 N 0.68 2.45 0.27 1.61 1.02 -1.26 -1.58 119.74 122.93 1whh s LYS 47 Ca 0.00 -0.40 0.04 0.00 0.02 0.00 0.00 55.97 55.63 1whh s LYS 47 Cb 0.00 -2.30 -0.03 0.00 -0.52 0.00 0.00 37.83 34.97 1whh s LYS 47 CO 0.00 -0.95 0.21 0.95 -0.92 0.00 0.00 175.35 174.64 1whh s THR 48 N -3.02 0.00 -0.11 2.17 -4.23 -1.26 -4.89 115.64 104.29 1whh s THR 48 Ca 0.58 -2.00 0.08 0.00 -1.18 0.00 0.00 61.69 59.17 1whh s THR 48 Cb -0.11 -2.50 -0.13 0.00 1.34 0.00 0.00 72.50 71.11 1whh s THR 48 CO 0.42 0.00 0.01 -0.67 -0.54 0.00 0.00 174.62 173.85 1whh n ASP 49 N -0.97 2.39 -0.06 3.99 2.03 -1.26 -4.56 116.55 118.11 1whh n ASP 49 Ca 0.05 -0.01 -0.04 0.00 0.52 0.00 0.00 54.79 55.31 1whh n ASP 49 Cb 0.64 0.62 0.19 0.00 -0.72 0.00 0.00 41.12 41.85 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 0.73 -3.84 -0.67 -5.15 -1.98 -3.44 116.94 102.59 1whh h PHE 50 Ca -0.30 -0.11 -0.18 0.00 -0.20 0.00 0.00 57.97 57.19 1whh h PHE 50 Cb 1.65 -0.20 -0.22 0.00 0.22 0.00 0.00 35.95 37.40 1whh h PHE 50 CO 0.00 0.72 -0.66 0.00 -2.00 0.00 0.00 178.31 176.38 1whh s ALA 51 N -4.86 0.01 1.10 12.09 0.00 -1.26 -5.17 121.76 123.66 1whh s ALA 51 Ca -0.09 -0.38 -0.17 0.00 0.00 0.00 0.00 51.96 51.32 1whh s ALA 51 Cb 0.15 0.11 0.24 0.00 0.00 0.00 0.00 23.12 23.61 1whh s ALA 51 CO 0.80 -0.14 1.16 -1.25 0.00 0.00 0.00 175.76 176.32 1whh s PRO 52 N -1.17 -0.37 0.26 0.00 0.04 -1.26 -4.26 135.00 128.23 1whh s PRO 52 Ca -0.13 -0.04 0.00 0.00 0.04 0.00 0.00 61.00 60.87 1whh s PRO 52 Cb -0.08 -1.69 0.00 0.00 0.04 0.00 0.00 34.50 32.77 1whh s PRO 52 CO -0.00 -3.15 0.00 0.41 0.04 0.00 0.00 177.00 174.29 1whh n GLY 53 N -1.72 -2.01 3.83 0.56 0.00 -1.26 -4.86 105.19 99.73 1whh n GLY 53 Ca 0.12 -1.28 -0.33 0.00 0.00 0.00 0.00 46.02 44.53 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 -2.26 3.41 0.18 1.61 1.51 -1.26 -4.23 117.35 116.30 1whh s TYR 54 Ca 0.00 1.39 0.02 0.00 -1.01 0.00 0.00 57.07 57.47 1whh s TYR 54 Cb 0.00 -2.66 -0.05 0.00 -0.11 0.00 0.00 41.96 39.14 1whh s TYR 54 CO 0.00 0.07 0.00 -1.58 -1.11 0.00 0.00 175.55 172.93 1whh s TRP 55 N -1.96 1.25 -0.29 2.71 0.52 -0.62 -4.53 118.94 116.03 1whh s TRP 55 Ca 0.55 -1.01 -0.03 0.00 0.02 0.00 0.00 56.10 55.63 1whh s TRP 55 Cb -0.11 -0.71 0.04 0.00 -1.15 0.00 0.00 33.47 31.53 1whh s TRP 55 CO 0.17 -0.19 -0.00 0.71 0.02 0.00 0.00 176.95 177.66 1whh s TYR 56 N -3.63 3.18 -1.32 -1.98 1.51 -1.22 -2.97 117.35 110.93 1whh s TYR 56 Ca 0.24 -1.60 -0.13 0.00 -1.01 0.00 0.00 57.07 54.57 1whh s TYR 56 Cb 0.06 -2.12 -0.04 0.00 -0.11 0.00 0.00 41.96 39.74 1whh s TYR 56 CO 0.04 -0.74 2.37 0.41 -1.11 0.00 0.00 175.55 176.52 1whh n GLY 57 N 4.69 3.88 3.80 0.71 0.00 0.27 -4.01 105.19 114.53 1whh n GLY 57 Ca -0.14 -1.41 -0.33 0.00 0.00 0.00 0.00 46.02 44.13 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 3.26 3.81 -0.16 -0.61 1.01 -1.17 -2.21 121.20 125.13 1whh s ILE 58 Ca 0.54 0.99 0.01 0.00 0.00 0.00 0.00 60.65 62.19 1whh s ILE 58 Cb 0.15 -3.42 0.02 0.00 0.01 0.00 0.00 42.46 39.21 1whh s ILE 58 CO -0.04 -0.38 -0.18 -0.70 0.00 0.00 0.00 174.94 173.64 1whh s GLU 59 N -3.66 2.74 0.99 2.79 -6.30 -1.08 -1.24 118.70 112.95 1whh s GLU 59 Ca 0.65 -0.73 -0.17 0.00 -2.50 0.00 0.00 54.97 52.22 1whh s GLU 59 Cb -0.16 -2.37 0.23 0.00 0.00 0.00 0.00 34.13 31.82 1whh s GLU 59 CO 0.28 -0.19 1.34 1.28 0.02 0.00 0.00 175.26 178.00 1whh n LEU 60 N 4.57 0.00 -0.05 2.70 4.77 -0.80 -3.84 117.00 124.34 1whh n LEU 60 Ca -0.20 -1.47 -0.05 0.00 -0.03 0.00 0.00 56.01 54.27 1whh n LEU 60 Cb 0.50 -1.03 -0.09 0.00 -2.33 0.00 0.00 43.42 40.47 1whh n LEU 60 CO 0.25 -1.47 -0.86 0.47 -1.33 0.00 0.00 177.39 174.45 1whh n ASP 61 N -3.88 2.09 -4.65 -1.43 9.92 -1.26 -4.85 116.55 112.48 1whh n ASP 61 Ca 0.17 0.00 -0.33 0.00 -0.53 0.00 0.00 54.79 54.10 1whh n ASP 61 Cb 0.58 0.87 -0.09 0.00 -0.64 0.00 0.00 41.12 41.84 1whh n ASP 61 CO 0.00 0.00 0.00 -1.10 0.13 0.00 0.00 177.20 176.23 1whh s GLN 62 N -2.35 2.76 -0.80 -1.24 -0.21 -1.26 -5.03 119.66 111.54 1whh s GLN 62 Ca -0.06 -0.60 -0.26 0.00 0.02 0.00 0.00 55.36 54.47 1whh s GLN 62 Cb 0.04 -2.64 -0.14 0.00 1.00 0.00 0.00 33.01 31.27 1whh s GLN 62 CO 0.49 0.64 2.39 -2.14 -2.12 0.00 0.00 175.29 174.55 1whh s PRO 63 N -1.35 1.61 -0.09 2.91 0.02 -1.26 -4.30 135.00 132.54 1whh s PRO 63 Ca 0.17 0.45 0.04 0.00 0.02 0.00 0.00 61.00 61.68 1whh s PRO 63 Cb -0.11 -4.80 0.11 0.00 0.02 0.00 0.00 34.50 29.72 1whh s PRO 63 CO 0.08 -4.45 0.77 -2.37 -0.33 0.00 0.00 177.00 170.69 1whh n THR 64 N 8.78 0.00 0.00 0.99 5.66 -0.10 -5.01 114.28 124.60 1whh n THR 64 Ca 0.47 -0.27 0.00 0.00 -3.05 0.00 0.00 64.05 61.19 1whh n THR 64 Cb 0.43 0.53 0.00 0.00 -1.55 0.00 0.00 70.33 69.74 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 -0.42 1.19 0.53 1.09 0.00 0.54 -4.96 105.19 103.16 1whh n GLY 65 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.92 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 0.00 -4.27 1.61 4.81 -1.04 -4.91 118.16 114.36 1whh n LYS 66 Ca 0.00 0.00 -0.15 0.00 -0.87 0.00 0.00 58.31 57.29 1whh n LYS 66 Cb 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 35.03 34.95 1whh n LYS 66 CO 0.00 0.00 0.00 -3.38 1.17 0.00 0.00 177.40 175.19 1whh s HIS 67 N -1.74 1.34 -0.57 5.64 -3.43 -1.24 -4.94 115.29 110.35 1whh s HIS 67 Ca 0.00 -1.14 -0.02 0.00 -0.80 0.00 0.00 55.06 53.10 1whh s HIS 67 Cb 0.00 -0.76 0.32 0.00 -1.43 0.00 0.00 32.58 30.71 1whh s HIS 67 CO 0.00 -0.32 2.12 -0.25 -2.00 0.00 0.00 174.74 174.29 1whh n ASP 68 N -0.34 7.18 0.00 7.38 9.92 -1.26 -3.47 116.55 135.96 1whh n ASP 68 Ca -0.03 -3.51 0.00 0.00 -0.53 0.00 0.00 54.79 50.72 1whh n ASP 68 Cb 0.65 -1.05 0.00 0.00 -0.64 0.00 0.00 41.12 40.08 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 -0.28 1.99 3.78 0.44 0.00 -1.26 -4.75 105.19 105.11 1whh n GLY 69 Ca 0.50 -0.27 -0.37 0.00 0.00 0.00 0.00 46.02 45.88 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 7.30 -0.15 1.61 1.04 -1.26 -3.41 113.70 118.82 1whh s SER 70 Ca 0.00 1.90 -0.04 0.00 0.48 0.00 0.00 55.95 58.29 1whh s SER 70 Cb 0.00 -2.59 0.05 0.00 0.10 0.00 0.00 66.02 63.59 1whh s SER 70 CO 0.00 -0.10 0.06 -0.69 0.98 0.00 0.00 173.24 173.49 1whh s VAL 71 N -1.55 0.10 -1.67 5.02 1.01 0.56 -4.83 120.40 119.05 1whh s VAL 71 Ca 0.50 -0.16 -0.01 0.00 0.00 0.00 0.00 61.98 62.31 1whh s VAL 71 Cb -0.21 -0.63 0.00 0.00 0.00 0.00 0.00 36.38 35.54 1whh s VAL 71 CO 0.26 -0.16 0.12 0.49 0.00 0.00 0.00 175.10 175.81 1whh n PHE 72 N 5.21 -1.14 -1.35 5.22 3.72 -1.26 -2.10 117.46 125.75 1whh n PHE 72 Ca -0.07 0.10 0.00 0.00 -0.05 0.00 0.00 57.45 57.43 1whh n PHE 72 Cb 0.49 -3.96 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 -1.12 0.85 2.69 1.37 0.00 -1.26 -5.06 105.19 102.66 1whh n GLY 73 Ca -0.21 -0.63 -0.27 0.00 0.00 0.00 0.00 46.02 44.91 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 0.27 0.29 1.61 1.01 -0.89 -5.13 120.40 115.55 1whh s VAL 74 Ca 0.00 -0.38 -0.25 0.00 0.00 0.00 0.00 61.98 61.35 1whh s VAL 74 Cb 0.00 -0.83 -0.09 0.00 0.00 0.00 0.00 36.38 35.45 1whh s VAL 74 CO 0.00 -0.22 0.89 -0.60 0.00 0.00 0.00 175.10 175.16 1whh s ARG 75 N 1.97 4.53 0.00 2.72 3.52 -1.26 -0.32 118.95 130.11 1whh s ARG 75 Ca 0.00 1.23 0.00 0.00 -0.13 0.00 0.00 55.73 56.84 1whh s ARG 75 Cb -0.17 -2.88 0.00 0.00 -1.56 0.00 0.00 34.95 30.34 1whh s ARG 75 CO -0.08 0.34 0.00 0.66 -0.81 0.00 0.00 175.30 175.41 1whh n TYR 76 N 0.73 0.00 -3.54 5.12 4.02 -1.22 -4.96 117.16 117.31 1whh n TYR 76 Ca 0.00 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.76 1whh n TYR 76 Cb 0.50 0.00 -0.04 0.00 -0.02 0.00 0.00 39.34 39.78 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 -1.99 -0.44 -0.82 -0.72 -0.71 -1.26 -4.85 117.98 107.19 1whh s PHE 77 Ca 0.00 0.40 -0.23 0.00 -1.04 0.00 0.00 56.93 56.06 1whh s PHE 77 Cb 0.00 0.39 0.07 0.00 -1.21 0.00 0.00 43.02 42.27 1whh s PHE 77 CO 0.00 -0.70 1.18 0.99 -1.34 0.00 0.00 175.22 175.35 1whh s THR 78 N -2.88 4.17 0.24 -4.49 2.01 -1.26 -4.60 115.64 108.83 1whh s THR 78 Ca -0.03 -0.52 0.10 0.00 0.31 0.00 0.00 61.69 61.55 1whh s THR 78 Cb -0.00 -4.85 -0.05 0.00 0.01 0.00 0.00 72.50 67.61 1whh s THR 78 CO -0.05 -1.67 -0.18 0.00 -0.69 0.00 0.00 174.62 172.02 1whh n ALA 80 N -0.41 -2.54 -1.90 0.00 0.00 -1.26 -4.75 120.51 109.65 1whh n ALA 80 Ca -0.07 -1.03 -0.42 0.00 0.00 0.00 0.00 53.44 51.91 1whh n ALA 80 Cb 0.60 -2.00 -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 -4.35 4.01 -1.12 0.00 0.04 -1.26 -2.70 135.00 129.63 1whh s PRO 81 Ca 0.67 2.19 -0.03 0.00 0.04 0.00 0.00 61.00 63.88 1whh s PRO 81 Cb -0.24 -4.07 0.00 0.00 0.04 0.00 0.00 34.50 30.23 1whh s PRO 81 CO 0.64 -1.06 0.95 0.54 0.04 0.00 0.00 177.00 178.11 1whh n ARG 82 N 7.47 -6.34 0.00 4.56 1.74 -1.24 -4.71 116.66 118.14 1whh n ARG 82 Ca 0.19 0.75 0.00 0.00 -0.77 0.00 0.00 57.85 58.03 1whh n ARG 82 Cb 0.43 -5.52 0.00 0.00 -1.02 0.00 0.00 32.46 26.35 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 -4.11 0.00 -1.63 -1.55 8.25 -1.10 -0.34 115.22 114.74 1whh n HIS 83 Ca -0.17 0.00 -0.36 0.00 -0.26 0.00 0.00 57.72 56.93 1whh n HIS 83 Cb 0.62 0.01 0.08 0.00 1.12 0.00 0.00 29.99 31.81 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 2.67 -0.17 -1.41 0.00 -1.23 -1.91 107.32 100.96 1whh s GLY 84 Ca 0.00 1.09 -0.09 0.00 0.00 0.00 0.00 44.72 45.72 1whh s GLY 84 CO 0.00 1.51 0.41 -1.34 0.00 0.00 0.00 173.10 173.68 1whh s VAL 85 N -1.61 -0.06 -0.25 1.40 -7.23 -0.37 -2.51 120.40 109.77 1whh s VAL 85 Ca 0.80 0.10 -0.09 0.00 -1.81 0.00 0.00 61.98 60.97 1whh s VAL 85 Cb -0.34 -0.61 -0.04 0.00 0.56 0.00 0.00 36.38 35.94 1whh s VAL 85 CO 0.41 0.04 0.13 -0.36 -0.31 0.00 0.00 175.10 175.02 1whh s PHE 86 N 1.47 3.19 -0.01 2.82 0.08 -1.26 -3.02 117.98 121.26 1whh s PHE 86 Ca -0.09 -0.05 -0.04 0.00 0.12 0.00 0.00 56.93 56.87 1whh s PHE 86 Cb -0.09 -2.28 0.00 0.00 -0.57 0.00 0.00 43.02 40.08 1whh s PHE 86 CO -0.13 -0.16 0.09 0.00 -0.10 0.00 0.00 175.22 174.93 1whh s ALA 87 N 1.45 -0.21 0.31 5.36 0.00 -1.26 -4.95 121.76 122.47 1whh s ALA 87 Ca 0.06 -0.03 -0.29 0.00 0.00 0.00 0.00 51.96 51.70 1whh s ALA 87 Cb -0.15 -0.01 -0.12 0.00 0.00 0.00 0.00 23.12 22.84 1whh s ALA 87 CO 0.06 -0.13 1.49 -2.30 0.00 0.00 0.00 175.76 174.89 1whh n PRO 88 N 2.18 2.50 -0.18 0.00 -0.02 -1.26 -3.37 135.00 134.85 1whh n PRO 88 Ca -0.18 0.89 -0.03 0.00 -2.02 0.00 0.00 63.50 62.15 1whh n PRO 88 Cb 0.57 -2.60 0.04 0.00 -0.02 0.00 0.00 33.50 31.48 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 3.90 0.26 -0.18 3.55 0.00 -1.89 1.38 119.26 126.28 1whh h ALA 89 Ca -0.47 0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.69 1whh h ALA 89 Cb 1.25 0.50 -0.01 0.00 0.00 0.00 0.00 17.79 19.53 1whh h ALA 89 CO 0.72 -0.49 0.24 0.66 0.00 0.00 0.00 179.25 180.38 1whh h SER 90 N -0.05 0.00 0.86 0.00 4.64 -1.97 0.91 113.55 117.94 1whh h SER 90 Ca 0.26 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.58 1whh h SER 90 Cb 0.45 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.54 1whh h SER 90 CO -0.58 0.00 -0.60 0.54 -0.87 0.00 0.00 176.83 175.31 1whh n ARG 91 N -3.61 0.28 -4.12 4.77 1.74 0.45 -4.87 116.66 111.28 1whh n ARG 91 Ca 0.02 0.09 -0.30 0.00 -0.77 0.00 0.00 57.85 56.88 1whh n ARG 91 Cb 0.36 -1.68 -0.08 0.00 -1.02 0.00 0.00 32.46 30.04 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 -3.16 4.07 0.41 0.55 1.01 0.31 -1.20 121.20 123.20 1whh s ILE 92 Ca 0.07 -0.99 0.07 0.00 0.00 0.00 0.00 60.65 59.80 1whh s ILE 92 Cb 0.14 -2.95 -0.04 0.00 0.01 0.00 0.00 42.46 39.62 1whh s ILE 92 CO 0.72 0.10 0.26 -1.10 0.00 0.00 0.00 174.94 174.92 1whh s GLN 93 N -2.36 2.36 -0.17 2.79 1.11 -0.21 -4.85 119.66 118.32 1whh s GLN 93 Ca 0.26 -1.70 0.01 0.00 0.01 0.00 0.00 55.36 53.94 1whh s GLN 93 Cb -0.12 -2.15 0.02 0.00 -1.01 0.00 0.00 33.01 29.76 1whh s GLN 93 CO 0.19 -0.13 -0.17 0.50 0.01 0.00 0.00 175.29 175.68 1whh s ARG 94 N -3.99 2.70 -0.21 2.91 3.52 -1.26 -1.75 118.95 120.87 1whh s ARG 94 Ca 0.44 -0.77 -0.19 0.00 -0.13 0.00 0.00 55.73 55.08 1whh s ARG 94 Cb 0.01 -2.44 -0.16 0.00 -1.56 0.00 0.00 34.95 30.81 1whh s ARG 94 CO 0.25 -0.25 0.08 -0.89 -0.81 0.00 0.00 175.30 173.68 1whh n ILE 95 N 4.66 1.52 -3.23 4.11 5.41 -1.11 -5.01 119.36 125.72 1whh n ILE 95 Ca -0.19 -0.02 -0.13 0.00 1.00 0.00 0.00 62.75 63.41 1whh n ILE 95 Cb 0.49 -2.09 0.06 0.00 -0.71 0.00 0.00 39.64 37.39 1whh n ILE 95 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1whh n GLY 96 N 1.44 -1.18 3.53 7.39 0.00 -1.25 -4.94 105.19 110.19 1whh n GLY 96 Ca -0.30 0.56 -0.43 0.00 0.00 0.00 0.00 46.02 45.85 1whh n GLY 96 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whh s SER 97 N -3.32 6.39 -0.13 1.61 0.15 -1.26 -4.29 113.70 112.86 1whh s SER 97 Ca 0.37 -0.20 -0.00 0.00 0.70 0.00 0.00 55.95 56.82 1whh s SER 97 Cb -0.05 -2.40 -0.01 0.00 -1.71 0.00 0.00 66.02 61.85 1whh s SER 97 CO 0.75 -1.02 0.11 0.61 1.20 0.00 0.00 173.24 174.89 1whh n GLY 98 N 5.03 0.14 3.65 9.45 0.00 -1.26 -4.93 105.19 117.27 1whh n GLY 98 Ca 0.02 -0.14 -0.42 0.00 0.00 0.00 0.00 46.02 45.49 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 -1.45 1.66 -2.93 1.61 -0.02 -1.26 -2.07 135.00 130.54 1whh n PRO 99 Ca -0.01 0.59 -0.22 0.00 -2.02 0.00 0.00 63.50 61.84 1whh n PRO 99 Cb 0.51 -2.18 0.03 0.00 -0.02 0.00 0.00 33.50 31.84 1whh n PRO 99 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1whh n SER 100 N 0.50 -6.15 -3.67 2.55 2.88 -1.26 -4.98 113.62 103.50 1whh n SER 100 Ca 0.08 -0.25 -0.10 0.00 -1.33 0.00 0.00 58.87 57.26 1whh n SER 100 Cb 0.38 -4.99 -0.11 0.00 -0.75 0.00 0.00 64.21 58.75 1whh n SER 100 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1whh s SER 101 N -2.61 -0.16 0.00 -3.46 0.01 -0.88 -5.28 113.70 101.32 1whh s SER 101 Ca 0.26 0.84 0.00 0.00 1.31 0.00 0.00 55.95 58.36 1whh s SER 101 Cb -0.11 1.00 0.00 0.00 0.21 0.00 0.00 66.02 67.12 1whh s SER 101 CO 0.32 -0.22 0.00 0.61 0.41 0.00 0.00 173.24 174.36