#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 -1.00 -1.03 1.61 0.15 -1.26 -5.08 113.70 107.08 1whh s SER 2 Ca 0.00 1.52 -0.24 0.00 0.70 0.00 0.00 55.95 57.94 1whh s SER 2 Cb 0.00 1.69 -0.06 0.00 -1.71 0.00 0.00 66.02 65.93 1whh s SER 2 CO 0.00 -0.23 1.93 -0.44 1.20 0.00 0.00 173.24 175.70 1whh s SER 3 N 2.05 5.15 0.49 5.45 0.01 -1.26 -4.90 113.70 120.69 1whh s SER 3 Ca -0.09 -1.14 0.01 0.00 1.31 0.00 0.00 55.95 56.04 1whh s SER 3 Cb -0.07 -2.57 -0.00 0.00 0.21 0.00 0.00 66.02 63.58 1whh s SER 3 CO -0.20 -2.84 0.04 0.61 0.41 0.00 0.00 173.24 171.26 1whh n GLY 4 N 6.39 3.48 2.90 3.44 0.00 -1.26 -5.16 105.19 114.98 1whh n GLY 4 Ca 0.42 -2.31 -0.17 0.00 0.00 0.00 0.00 46.02 43.96 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 -3.75 0.64 -0.24 1.61 0.15 -1.26 -5.05 113.70 105.81 1whh s SER 5 Ca 0.05 -0.09 -0.17 0.00 0.70 0.00 0.00 55.95 56.44 1whh s SER 5 Cb 0.00 -0.22 -0.14 0.00 -1.71 0.00 0.00 66.02 63.95 1whh s SER 5 CO 0.04 -0.01 -0.11 -0.24 1.20 0.00 0.00 173.24 174.11 1whh n SER 6 N 3.57 1.91 -3.91 5.45 2.88 -1.26 -4.99 113.62 117.27 1whh n SER 6 Ca -0.20 0.39 -0.16 0.00 -1.33 0.00 0.00 58.87 57.56 1whh n SER 6 Cb 0.54 -0.88 -0.15 0.00 -0.75 0.00 0.00 64.21 62.97 1whh n SER 6 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1whh s GLY 7 N -5.14 0.27 0.87 0.46 0.00 -1.26 -5.15 107.32 97.36 1whh s GLY 7 Ca -0.33 -0.09 -0.15 0.00 0.00 0.00 0.00 44.72 44.15 1whh s GLY 7 CO 0.52 0.10 0.52 0.58 0.00 0.00 0.00 173.10 174.81 1whh n LYS 8 N 3.40 -3.70 0.07 2.90 2.85 -1.26 -4.99 118.16 117.42 1whh n LYS 8 Ca -0.18 -0.87 0.00 0.00 -1.05 0.00 0.00 58.31 56.21 1whh n LYS 8 Cb 0.55 -1.12 0.00 0.00 -0.65 0.00 0.00 35.03 33.81 1whh n LYS 8 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 177.40 177.78 1whh n SER 9 N -4.68 -1.28 -4.62 -5.58 7.64 -1.26 -5.11 113.62 98.73 1whh n SER 9 Ca 0.08 0.47 -0.43 0.00 1.01 0.00 0.00 58.87 60.01 1whh n SER 9 Cb 0.36 1.44 -0.03 0.00 -1.01 0.00 0.00 64.21 64.98 1whh n SER 9 CO 0.00 0.00 0.00 -2.16 -3.01 0.00 0.00 175.04 169.87 1whh s PRO 10 N -1.69 3.72 -0.05 1.43 0.04 -1.26 -5.00 135.00 132.19 1whh s PRO 10 Ca 0.00 1.57 0.04 0.00 0.04 0.00 0.00 61.00 62.65 1whh s PRO 10 Cb 0.00 -4.05 -0.03 0.00 0.04 0.00 0.00 34.50 30.46 1whh s PRO 10 CO 0.00 -1.39 -0.15 0.45 0.04 0.00 0.00 177.00 175.95 1whh s SER 11 N 4.44 3.96 -0.28 6.66 0.15 -1.26 -5.11 113.70 122.26 1whh s SER 11 Ca 0.72 -0.21 0.02 0.00 0.70 0.00 0.00 55.95 57.17 1whh s SER 11 Cb -0.24 -0.81 0.08 0.00 -1.71 0.00 0.00 66.02 63.34 1whh s SER 11 CO 0.30 0.34 -0.03 -0.55 1.20 0.00 0.00 173.24 174.50 1whh s SER 12 N -0.72 4.36 0.09 5.45 0.15 -1.26 -5.03 113.70 116.73 1whh s SER 12 Ca 0.11 -1.59 -0.28 0.00 0.70 0.00 0.00 55.95 54.90 1whh s SER 12 Cb -0.11 -1.42 -0.11 0.00 -1.71 0.00 0.00 66.02 62.67 1whh s SER 12 CO 0.00 -0.28 1.45 -0.65 1.20 0.00 0.00 173.24 174.96 1whh h PRO 13 N 7.80 -0.49 0.00 5.44 0.11 -2.05 -3.47 132.00 139.33 1whh h PRO 13 Ca -0.14 0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.01 1whh h PRO 13 Cb 1.04 0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1whh h PRO 13 CO 0.47 -0.33 0.00 0.45 -0.21 0.00 0.00 178.00 178.38 1whh n SER 14 N -4.88 -4.62 -2.88 -2.05 2.88 -1.26 -4.80 113.62 96.00 1whh n SER 14 Ca -0.05 0.00 -0.06 0.00 -1.33 0.00 0.00 58.87 57.42 1whh n SER 14 Cb 0.31 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.77 1whh n SER 14 CO 0.00 0.00 0.00 -0.22 -1.23 0.00 0.00 175.04 173.59 1whh s LEU 15 N 0.00 -1.13 0.00 2.46 0.20 -1.26 -5.06 118.68 113.90 1whh s LEU 15 Ca 0.00 -1.78 0.00 0.00 0.69 0.00 0.00 54.13 53.04 1whh s LEU 15 Cb 0.00 1.63 0.00 0.00 -0.43 0.00 0.00 46.19 47.39 1whh s LEU 15 CO 0.00 -0.08 0.00 0.61 -0.29 0.00 0.00 176.35 176.59 1whh n GLY 16 N 3.10 1.98 2.99 7.98 0.00 -1.26 -4.58 105.19 115.40 1whh n GLY 16 Ca 0.18 -0.16 -0.05 0.00 0.00 0.00 0.00 46.02 46.00 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 -4.00 -0.25 0.22 1.61 0.01 -1.26 -5.03 113.70 104.99 1whh s SER 17 Ca 0.00 0.10 0.00 0.00 1.31 0.00 0.00 55.95 57.36 1whh s SER 17 Cb 0.00 1.42 0.00 0.00 0.21 0.00 0.00 66.02 67.65 1whh s SER 17 CO 0.00 -0.31 0.00 0.18 0.41 0.00 0.00 173.24 173.52 1whh n LEU 18 N 5.38 0.24 -4.56 2.44 4.77 -1.26 -4.97 117.00 119.04 1whh n LEU 18 Ca -0.00 0.36 -0.42 0.00 -0.03 0.00 0.00 56.01 55.92 1whh n LEU 18 Cb 0.51 0.16 -0.02 0.00 -2.33 0.00 0.00 43.42 41.73 1whh n LEU 18 CO 0.01 -0.76 1.55 -1.10 -1.33 0.00 0.00 177.39 175.76 1whh s GLN 19 N -2.00 3.67 -0.10 3.23 -0.21 -1.26 -4.93 119.66 118.06 1whh s GLN 19 Ca 0.00 -1.33 -0.01 0.00 0.02 0.00 0.00 55.36 54.04 1whh s GLN 19 Cb 0.00 -5.37 0.03 0.00 1.00 0.00 0.00 33.01 28.67 1whh s GLN 19 CO 0.00 -2.19 -0.03 -0.65 -2.12 0.00 0.00 175.29 170.29 1whh s GLN 20 N 4.69 1.04 -0.10 2.91 -0.21 -1.26 -5.13 119.66 121.60 1whh s GLN 20 Ca 0.47 -0.11 0.01 0.00 0.02 0.00 0.00 55.36 55.75 1whh s GLN 20 Cb 0.01 -1.35 -0.02 0.00 1.00 0.00 0.00 33.01 32.64 1whh s GLN 20 CO -0.06 -0.32 -0.13 -0.98 -2.12 0.00 0.00 175.29 171.68 1whh s ARG 21 N 1.84 3.07 -0.06 2.91 1.70 -1.26 -5.11 118.95 122.04 1whh s ARG 21 Ca 0.04 -0.68 -0.22 0.00 -0.47 0.00 0.00 55.73 54.41 1whh s ARG 21 Cb -0.13 -2.56 0.05 0.00 -0.57 0.00 0.00 34.95 31.74 1whh s ARG 21 CO -0.07 0.37 0.50 -2.00 -1.08 0.00 0.00 175.30 173.02 1whh s GLU 22 N -0.06 0.82 0.21 3.89 2.56 -1.26 -5.15 118.70 119.71 1whh s GLU 22 Ca -0.02 0.15 -0.30 0.00 0.00 0.00 0.00 54.97 54.79 1whh s GLU 22 Cb -0.14 0.38 -0.09 0.00 2.00 0.00 0.00 34.13 36.28 1whh s GLU 22 CO 0.04 -0.22 1.29 0.20 -0.56 0.00 0.00 175.26 176.00 1whh s GLY 23 N -1.00 2.55 -0.01 -1.50 0.00 -1.26 -5.03 107.32 101.07 1whh s GLY 23 Ca -0.10 1.09 0.03 0.00 0.00 0.00 0.00 44.72 45.74 1whh s GLY 23 CO 0.06 2.01 -0.06 0.00 0.00 0.00 0.00 173.10 175.11 1whh s ALA 24 N -0.07 3.05 -0.03 3.20 0.00 -1.26 -5.06 121.76 121.60 1whh s ALA 24 Ca 0.55 -0.99 -0.07 0.00 0.00 0.00 0.00 51.96 51.45 1whh s ALA 24 Cb -0.36 -1.18 -0.04 0.00 0.00 0.00 0.00 23.12 21.54 1whh s ALA 24 CO 0.39 0.61 0.43 0.87 0.00 0.00 0.00 175.76 178.07 1whh h LYS 25 N 4.61 -0.25 0.00 0.00 1.79 -1.95 -3.49 116.57 117.28 1whh h LYS 25 Ca -0.49 0.02 -0.37 0.00 -2.18 0.00 0.00 60.65 57.64 1whh h LYS 25 Cb 1.17 0.06 -0.08 0.00 -1.58 0.00 0.00 32.23 31.79 1whh h LYS 25 CO 0.54 -0.17 -0.31 0.00 -1.08 0.00 0.00 179.45 178.43 1whh n ALA 26 N -2.44 0.39 -2.24 3.86 0.00 -1.26 -4.91 120.51 113.91 1whh n ALA 26 Ca -0.03 -1.38 -0.14 0.00 0.00 0.00 0.00 53.44 51.89 1whh n ALA 26 Cb 0.10 0.95 -0.10 0.00 0.00 0.00 0.00 19.45 20.40 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 -3.03 1.32 -0.31 0.00 2.02 -1.26 -5.10 118.70 112.35 1whh s GLU 27 Ca 0.15 -1.72 -0.28 0.00 0.02 0.00 0.00 54.97 53.14 1whh s GLU 27 Cb 0.01 0.17 -0.03 0.00 0.10 0.00 0.00 34.13 34.38 1whh s GLU 27 CO 0.11 -0.41 1.91 0.08 0.02 0.00 0.00 175.26 176.97 1whh s VAL 28 N -3.98 3.35 0.00 2.63 1.01 -1.26 -2.83 120.40 119.32 1whh s VAL 28 Ca 0.39 0.36 0.00 0.00 0.00 0.00 0.00 61.98 62.72 1whh s VAL 28 Cb 0.06 -3.48 0.00 0.00 0.00 0.00 0.00 36.38 32.96 1whh s VAL 28 CO 0.14 -0.31 0.00 0.61 0.00 0.00 0.00 175.10 175.54 1whh n GLY 29 N 5.51 1.99 3.19 4.51 0.00 -0.37 -4.98 105.19 115.04 1whh n GLY 29 Ca 0.25 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.15 1whh n GLY 29 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1whh s ASP 30 N -2.00 0.76 0.01 1.61 -1.08 -1.13 -5.01 116.67 109.83 1whh s ASP 30 Ca 0.00 -1.18 -0.27 0.00 -0.52 0.00 0.00 52.55 50.58 1whh s ASP 30 Cb 0.00 0.20 -0.04 0.00 -1.46 0.00 0.00 42.92 41.62 1whh s ASP 30 CO 0.00 -0.65 0.84 -1.10 0.52 0.00 0.00 175.17 174.79 1whh s GLN 31 N -3.98 4.53 0.34 4.34 -0.21 -1.26 -3.25 119.66 120.17 1whh s GLN 31 Ca 0.23 1.18 0.07 0.00 0.02 0.00 0.00 55.36 56.87 1whh s GLN 31 Cb 0.07 -3.42 -0.03 0.00 1.00 0.00 0.00 33.01 30.63 1whh s GLN 31 CO 0.02 0.10 0.28 0.14 -2.12 0.00 0.00 175.29 173.71 1whh s VAL 32 N 0.55 0.01 -0.27 1.09 -7.23 -0.75 -2.27 120.40 111.54 1whh s VAL 32 Ca 0.44 -2.00 -0.03 0.00 -1.81 0.00 0.00 61.98 58.58 1whh s VAL 32 Cb -0.20 -2.49 0.11 0.00 0.56 0.00 0.00 36.38 34.35 1whh s VAL 32 CO 0.24 0.00 0.20 -0.22 -0.31 0.00 0.00 175.10 175.01 1whh s LEU 33 N -3.39 0.14 -0.02 1.32 2.96 0.11 -2.78 118.68 117.03 1whh s LEU 33 Ca 0.40 -0.90 -0.30 0.00 -0.22 0.00 0.00 54.13 53.12 1whh s LEU 33 Cb 0.02 0.09 -0.05 0.00 0.50 0.00 0.00 46.19 46.75 1whh s LEU 33 CO 0.28 -0.40 1.42 -0.69 -1.32 0.00 0.00 176.35 175.64 1whh s VAL 34 N 2.23 3.72 -1.85 1.68 1.01 0.14 -1.00 120.40 126.33 1whh s VAL 34 Ca 0.08 1.07 0.00 0.00 0.00 0.00 0.00 61.98 63.14 1whh s VAL 34 Cb -0.15 -3.69 0.00 0.00 0.00 0.00 0.00 36.38 32.54 1whh s VAL 34 CO -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 175.10 174.78 1whh n ALA 35 N 5.67 -0.49 -2.16 5.51 0.00 0.62 -1.58 120.51 128.08 1whh n ALA 35 Ca 0.14 0.23 -0.16 0.00 0.00 0.00 0.00 53.44 53.64 1whh n ALA 35 Cb 0.44 -2.02 -0.02 0.00 0.00 0.00 0.00 19.45 17.84 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 0.07 1.91 0.00 0.00 -1.09 -4.70 105.19 100.68 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 -2.67 0.00 -2.23 1.61 6.02 -0.63 -5.05 117.38 114.42 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 0.61 -0.02 -0.02 0.00 1.02 0.00 0.00 30.24 31.83 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 -1.51 3.68 -0.31 -1.09 1.02 -0.61 -4.86 119.74 116.06 1whh s LYS 38 Ca 0.00 1.31 -0.19 0.00 0.02 0.00 0.00 55.97 57.11 1whh s LYS 38 Cb 0.00 -4.02 -0.01 0.00 -0.52 0.00 0.00 37.83 33.27 1whh s LYS 38 CO 0.00 -1.43 0.57 -1.14 -0.92 0.00 0.00 175.35 172.43 1whh s GLN 39 N 4.80 3.86 0.00 1.68 -0.44 -1.26 0.25 119.66 128.55 1whh s GLN 39 Ca 0.66 0.16 0.00 0.00 -2.50 0.00 0.00 55.36 53.69 1whh s GLN 39 Cb -0.19 -3.73 0.00 0.00 -1.64 0.00 0.00 33.01 27.44 1whh s GLN 39 CO 0.30 -0.54 0.00 0.41 0.50 0.00 0.00 175.29 175.95 1whh n GLY 40 N 4.54 3.95 2.99 2.59 0.00 -1.12 -4.82 105.19 113.32 1whh n GLY 40 Ca -0.03 -1.40 -0.22 0.00 0.00 0.00 0.00 46.02 44.37 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 -1.97 0.88 0.06 -0.61 1.01 -1.25 -1.81 121.20 117.51 1whh s ILE 41 Ca 0.00 -0.37 -0.30 0.00 0.00 0.00 0.00 60.65 59.98 1whh s ILE 41 Cb 0.00 -0.81 -0.09 0.00 0.01 0.00 0.00 42.46 41.57 1whh s ILE 41 CO 0.00 0.29 1.93 -0.69 0.00 0.00 0.00 174.94 176.46 1whh s VAL 42 N 0.49 2.89 -0.17 2.92 1.01 -1.20 -2.76 120.40 123.58 1whh s VAL 42 Ca -0.09 0.04 0.12 0.00 0.00 0.00 0.00 61.98 62.06 1whh s VAL 42 Cb -0.12 -3.03 -0.19 0.00 0.00 0.00 0.00 36.38 33.04 1whh s VAL 42 CO 0.02 -0.00 0.02 0.54 0.00 0.00 0.00 175.10 175.67 1whh n ARG 43 N 7.02 1.25 -3.56 2.72 5.12 -0.89 -1.24 116.66 127.08 1whh n ARG 43 Ca 0.19 0.01 -0.13 0.00 -1.93 0.00 0.00 57.85 56.00 1whh n ARG 43 Cb 0.40 -1.41 -0.11 0.00 -1.16 0.00 0.00 32.46 30.18 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 -2.39 -0.54 -0.18 -1.55 2.19 -1.17 -4.91 117.98 109.43 1whh s PHE 44 Ca -0.11 0.86 -0.01 0.00 0.33 0.00 0.00 56.93 58.00 1whh s PHE 44 Cb 0.05 -0.04 -0.00 0.00 -1.31 0.00 0.00 43.02 41.71 1whh s PHE 44 CO 0.63 -0.51 -0.11 -0.47 1.83 0.00 0.00 175.22 176.59 1whh s TYR 45 N 2.46 2.86 -2.08 10.12 5.04 -1.26 0.10 117.35 134.58 1whh s TYR 45 Ca 0.05 -1.01 0.00 0.00 -2.44 0.00 0.00 57.07 53.66 1whh s TYR 45 Cb -0.14 -1.97 0.00 0.00 0.35 0.00 0.00 41.96 40.20 1whh s TYR 45 CO -0.12 -0.50 0.00 0.41 -1.34 0.00 0.00 175.55 174.00 1whh n GLY 46 N 4.33 -0.68 3.98 8.97 0.00 -1.13 -5.02 105.19 115.64 1whh n GLY 46 Ca -0.19 -0.46 -0.20 0.00 0.00 0.00 0.00 46.02 45.17 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 -0.90 3.15 0.26 1.61 1.02 -1.26 -1.86 119.74 121.76 1whh s LYS 47 Ca 0.00 -0.92 0.02 0.00 0.02 0.00 0.00 55.97 55.09 1whh s LYS 47 Cb 0.00 -2.80 -0.01 0.00 -0.52 0.00 0.00 37.83 34.51 1whh s LYS 47 CO 0.00 0.06 0.08 0.25 -0.92 0.00 0.00 175.35 174.82 1whh n THR 48 N -1.67 0.00 -0.04 2.17 -2.24 -1.26 -4.95 114.28 106.29 1whh n THR 48 Ca -0.01 -1.51 -0.04 0.00 -2.27 0.00 0.00 64.05 60.22 1whh n THR 48 Cb 0.58 0.52 -0.05 0.00 -2.10 0.00 0.00 70.33 69.28 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 -1.67 3.26 0.17 3.42 8.00 -1.26 -4.60 116.55 123.86 1whh n ASP 49 Ca -0.05 -0.02 0.02 0.00 0.71 0.00 0.00 54.79 55.46 1whh n ASP 49 Cb 0.39 0.40 0.34 0.00 -0.02 0.00 0.00 41.12 42.23 1whh n ASP 49 CO 0.00 0.00 0.00 2.19 -0.39 0.00 0.00 177.20 179.00 1whh h PHE 50 N 0.00 0.06 -3.09 1.24 -5.15 -1.98 -3.44 116.94 104.58 1whh h PHE 50 Ca -0.20 -0.01 -0.13 0.00 -0.20 0.00 0.00 57.97 57.43 1whh h PHE 50 Cb 1.40 -0.01 -0.22 0.00 0.22 0.00 0.00 35.95 37.33 1whh h PHE 50 CO 0.00 0.40 -0.34 0.00 -2.00 0.00 0.00 178.31 176.38 1whh s ALA 51 N -4.24 -0.71 1.11 12.09 0.00 -1.26 -5.17 121.76 123.58 1whh s ALA 51 Ca -0.03 0.46 -0.16 0.00 0.00 0.00 0.00 51.96 52.23 1whh s ALA 51 Cb 0.14 -0.14 0.23 0.00 0.00 0.00 0.00 23.12 23.36 1whh s ALA 51 CO 0.73 -0.21 1.05 -0.35 0.00 0.00 0.00 175.76 176.98 1whh n PRO 52 N 1.92 -1.98 0.00 0.00 -0.04 -1.26 -4.11 135.00 129.52 1whh n PRO 52 Ca -0.18 -1.64 0.00 0.00 -0.04 0.00 0.00 63.50 61.63 1whh n PRO 52 Cb 0.57 -1.30 0.00 0.00 -0.04 0.00 0.00 33.50 32.73 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 -3.14 -1.76 3.88 0.55 0.00 -1.26 -4.89 105.19 98.56 1whh n GLY 53 Ca 0.14 -1.33 -0.31 0.00 0.00 0.00 0.00 46.02 44.51 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 3.43 0.05 1.61 2.02 -1.26 -4.33 117.35 118.86 1whh s TYR 54 Ca 0.00 0.21 -0.08 0.00 -0.37 0.00 0.00 57.07 56.83 1whh s TYR 54 Cb 0.00 -1.73 -0.00 0.00 -0.40 0.00 0.00 41.96 39.83 1whh s TYR 54 CO 0.00 0.57 0.16 -1.58 -1.57 0.00 0.00 175.55 173.14 1whh s TRP 55 N -1.45 0.13 -0.19 2.71 0.52 -0.78 -4.68 118.94 115.21 1whh s TRP 55 Ca 0.33 -0.44 -0.04 0.00 0.02 0.00 0.00 56.10 55.96 1whh s TRP 55 Cb -0.13 -0.08 -0.02 0.00 -1.15 0.00 0.00 33.47 32.09 1whh s TRP 55 CO 0.25 -0.44 -0.03 0.71 0.02 0.00 0.00 176.95 177.46 1whh s TYR 56 N -2.98 2.98 -1.33 -1.98 1.51 -1.23 -2.82 117.35 111.51 1whh s TYR 56 Ca -0.02 -0.59 -0.06 0.00 -1.01 0.00 0.00 57.07 55.40 1whh s TYR 56 Cb 0.01 -2.04 0.12 0.00 -0.11 0.00 0.00 41.96 39.94 1whh s TYR 56 CO -0.06 -0.29 2.37 0.41 -1.11 0.00 0.00 175.55 176.88 1whh n GLY 57 N 4.19 5.19 3.75 0.71 0.00 0.28 -3.75 105.19 115.56 1whh n GLY 57 Ca -0.18 -2.05 -0.41 0.00 0.00 0.00 0.00 46.02 43.39 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 -1.06 3.53 -0.15 -0.61 1.01 -1.22 -2.10 121.20 120.59 1whh s ILE 58 Ca 0.54 1.41 -0.06 0.00 0.00 0.00 0.00 60.65 62.53 1whh s ILE 58 Cb 0.18 -3.90 -0.04 0.00 0.01 0.00 0.00 42.46 38.71 1whh s ILE 58 CO -0.09 0.28 0.06 -0.70 0.00 0.00 0.00 174.94 174.49 1whh s GLU 59 N -0.89 3.71 0.74 2.79 -6.30 -1.11 -1.14 118.70 116.50 1whh s GLU 59 Ca 0.48 -0.33 -0.05 0.00 -2.50 0.00 0.00 54.97 52.58 1whh s GLU 59 Cb -0.32 -3.12 0.11 0.00 0.00 0.00 0.00 34.13 30.79 1whh s GLU 59 CO 0.39 0.43 1.03 -0.51 0.02 0.00 0.00 175.26 176.62 1whh s LEU 60 N -0.07 2.92 -0.20 2.70 1.43 -0.58 -3.90 118.68 120.99 1whh s LEU 60 Ca 0.06 0.01 0.16 0.00 -1.03 0.00 0.00 54.13 53.34 1whh s LEU 60 Cb -0.12 -2.45 -0.24 0.00 0.03 0.00 0.00 46.19 43.41 1whh s LEU 60 CO 0.01 -1.86 0.04 0.47 0.23 0.00 0.00 176.35 175.24 1whh n ASP 61 N -2.97 0.30 -4.77 2.29 8.00 -1.26 -4.87 116.55 113.26 1whh n ASP 61 Ca 0.12 -0.01 -0.27 0.00 0.71 0.00 0.00 54.79 55.34 1whh n ASP 61 Cb 0.60 0.88 -0.06 0.00 -0.02 0.00 0.00 41.12 42.52 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 2.82 -1.23 -1.24 -1.52 -1.26 -5.01 119.66 109.73 1whh s GLN 62 Ca -0.12 -0.85 -0.12 0.00 -1.95 0.00 0.00 55.36 52.32 1whh s GLN 62 Cb 0.06 -2.62 -0.06 0.00 -0.22 0.00 0.00 33.01 30.16 1whh s GLN 62 CO 0.79 0.50 2.36 -0.35 -0.25 0.00 0.00 175.29 178.34 1whh n PRO 63 N -0.09 2.65 -2.57 2.91 -0.04 -1.25 -4.18 135.00 132.42 1whh n PRO 63 Ca -0.09 -2.02 -0.01 0.00 -0.04 0.00 0.00 63.50 61.35 1whh n PRO 63 Cb 0.54 -2.84 0.07 0.00 -0.04 0.00 0.00 33.50 31.22 1whh n PRO 63 CO 0.00 0.00 0.00 -2.37 -0.04 0.00 0.00 175.50 173.09 1whh n THR 64 N 4.56 0.70 0.00 0.52 5.66 -0.41 -4.88 114.28 120.44 1whh n THR 64 Ca 0.58 -2.01 0.00 0.00 -3.05 0.00 0.00 64.05 59.56 1whh n THR 64 Cb 0.27 1.15 0.00 0.00 -1.55 0.00 0.00 70.33 70.20 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 -0.75 1.24 1.45 1.09 0.00 -0.45 -4.98 105.19 102.79 1whh n GLY 65 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.00 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 -3.31 1.61 4.81 -1.19 -4.94 118.16 115.14 1whh n LYS 66 Ca 0.00 0.00 -0.11 0.00 -0.87 0.00 0.00 58.31 57.33 1whh n LYS 66 Cb 0.00 -0.08 -0.04 0.00 0.02 0.00 0.00 35.03 34.92 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 -2.23 -0.63 -1.81 5.64 1.44 -1.14 -4.94 115.22 111.55 1whh n HIS 67 Ca 0.00 -1.67 0.00 0.00 -2.01 0.00 0.00 57.72 54.04 1whh n HIS 67 Cb 0.00 0.22 0.00 0.00 0.12 0.00 0.00 29.99 30.33 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 -2.10 0.00 0.25 4.39 -0.08 -1.26 -2.81 116.55 114.94 1whh n ASP 68 Ca 0.04 -0.88 0.09 0.00 -1.51 0.00 0.00 54.79 52.53 1whh n ASP 68 Cb 0.37 0.00 0.64 0.00 2.34 0.00 0.00 41.12 44.47 1whh n ASP 68 CO 0.00 0.00 0.00 1.23 0.12 0.00 0.00 177.20 178.55 1whh h GLY 69 N 0.00 0.00 -4.23 0.27 0.00 -1.84 -3.41 103.07 93.87 1whh h GLY 69 Ca 0.00 0.00 -0.68 0.00 0.00 0.00 0.00 47.33 46.65 1whh h GLY 69 CO 0.00 0.00 -0.82 -1.35 0.00 0.00 0.00 176.54 174.37 1whh s SER 70 N -6.61 3.73 -0.13 0.19 1.04 -1.26 -2.66 113.70 108.00 1whh s SER 70 Ca -0.04 -0.53 -0.00 0.00 0.48 0.00 0.00 55.95 55.86 1whh s SER 70 Cb 0.15 -0.51 0.02 0.00 0.10 0.00 0.00 66.02 65.78 1whh s SER 70 CO 0.64 0.21 -0.11 -0.69 0.98 0.00 0.00 173.24 174.28 1whh s VAL 71 N -1.02 1.29 -1.71 5.02 1.01 0.20 -4.73 120.40 120.45 1whh s VAL 71 Ca 0.16 -0.46 -0.01 0.00 0.00 0.00 0.00 61.98 61.67 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 0.07 0.40 0.09 0.49 0.00 0.00 0.00 175.10 176.16 1whh n PHE 72 N 4.86 -1.12 0.00 5.22 3.01 -1.26 -1.18 117.46 126.99 1whh n PHE 72 Ca -0.15 0.08 0.00 0.00 1.01 0.00 0.00 57.45 58.40 1whh n PHE 72 Cb 0.50 -4.00 0.00 0.00 -0.01 0.00 0.00 39.48 35.97 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 -1.10 2.27 3.57 1.37 0.00 -1.26 -5.02 105.19 105.02 1whh n GLY 73 Ca -0.22 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.37 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 -2.39 4.71 -0.35 1.61 1.01 -0.32 -5.02 120.40 119.64 1whh s VAL 74 Ca 0.00 0.73 -0.17 0.00 0.00 0.00 0.00 61.98 62.54 1whh s VAL 74 Cb 0.00 -4.24 -0.00 0.00 0.00 0.00 0.00 36.38 32.14 1whh s VAL 74 CO 0.00 -0.51 0.46 -0.60 0.00 0.00 0.00 175.10 174.44 1whh s ARG 75 N 3.14 3.56 -0.18 2.72 3.52 -1.26 0.62 118.95 131.07 1whh s ARG 75 Ca 0.31 -0.29 0.08 0.00 -0.13 0.00 0.00 55.73 55.69 1whh s ARG 75 Cb -0.13 -3.82 -0.22 0.00 -1.56 0.00 0.00 34.95 29.22 1whh s ARG 75 CO 0.19 -0.62 0.12 0.66 -0.81 0.00 0.00 175.30 174.84 1whh n TYR 76 N 5.61 0.38 -3.45 5.12 4.02 -1.09 -4.98 117.16 122.78 1whh n TYR 76 Ca -0.06 0.11 -0.11 0.00 -0.01 0.00 0.00 57.90 57.82 1whh n TYR 76 Cb 0.49 -1.06 -0.02 0.00 -0.02 0.00 0.00 39.34 38.73 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 -2.53 -0.47 0.12 -0.72 -0.71 -1.20 -4.75 117.98 107.71 1whh s PHE 77 Ca -0.19 0.32 -0.21 0.00 -1.04 0.00 0.00 56.93 55.81 1whh s PHE 77 Cb 0.07 0.55 -0.07 0.00 -1.21 0.00 0.00 43.02 42.36 1whh s PHE 77 CO 0.74 -0.73 0.64 0.99 -1.34 0.00 0.00 175.22 175.52 1whh s THR 78 N -3.41 4.63 0.16 -4.49 2.01 -1.26 -4.26 115.64 109.02 1whh s THR 78 Ca 0.02 1.32 -0.10 0.00 0.31 0.00 0.00 61.69 63.24 1whh s THR 78 Cb -0.01 -3.95 0.04 0.00 0.01 0.00 0.00 72.50 68.59 1whh s THR 78 CO -0.11 0.49 0.52 0.00 -0.69 0.00 0.00 174.62 174.84 1whh s ALA 80 N -1.60 4.06 -0.13 0.00 0.00 -1.26 -4.69 121.76 118.15 1whh s ALA 80 Ca 0.11 -1.33 -0.36 0.00 0.00 0.00 0.00 51.96 50.38 1whh s ALA 80 Cb -0.02 -1.89 -0.13 0.00 0.00 0.00 0.00 23.12 21.08 1whh s ALA 80 CO 0.05 -0.30 1.83 -2.30 0.00 0.00 0.00 175.76 175.04 1whh n PRO 81 N -1.93 1.91 -3.01 0.00 -0.02 -1.26 -2.53 135.00 128.15 1whh n PRO 81 Ca 0.03 0.70 -0.11 0.00 -2.02 0.00 0.00 63.50 62.09 1whh n PRO 81 Cb 0.58 -2.50 0.05 0.00 -0.02 0.00 0.00 33.50 31.62 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 6.17 -1.86 0.01 -0.52 1.74 -1.25 -4.50 116.66 116.46 1whh n ARG 82 Ca 0.23 0.85 0.00 0.00 -0.77 0.00 0.00 57.85 58.17 1whh n ARG 82 Cb 0.25 -5.30 0.00 0.00 -1.02 0.00 0.00 32.46 26.39 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 -2.82 -0.16 -1.94 -1.55 8.25 -1.05 -1.28 115.22 114.66 1whh n HIS 83 Ca -0.05 0.03 -0.39 0.00 -0.26 0.00 0.00 57.72 57.04 1whh n HIS 83 Cb 0.59 0.28 0.01 0.00 1.12 0.00 0.00 29.99 31.99 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 -4.95 2.91 -0.13 -1.41 0.00 -1.15 -1.52 107.32 101.07 1whh s GLY 84 Ca 0.00 1.31 -0.04 0.00 0.00 0.00 0.00 44.72 45.98 1whh s GLY 84 CO 0.00 1.88 0.24 -1.34 0.00 0.00 0.00 173.10 173.88 1whh s VAL 85 N -1.27 -0.37 -0.48 1.40 -7.23 -0.29 -2.88 120.40 109.28 1whh s VAL 85 Ca 0.61 0.23 -0.18 0.00 -1.81 0.00 0.00 61.98 60.83 1whh s VAL 85 Cb -0.40 -0.46 0.06 0.00 0.56 0.00 0.00 36.38 36.15 1whh s VAL 85 CO 0.50 0.07 0.53 -0.36 -0.31 0.00 0.00 175.10 175.53 1whh s PHE 86 N 2.38 3.13 0.02 2.82 0.08 -1.25 -3.40 117.98 121.75 1whh s PHE 86 Ca 0.03 -0.65 0.06 0.00 0.12 0.00 0.00 56.93 56.49 1whh s PHE 86 Cb -0.13 -3.34 -0.02 0.00 -0.57 0.00 0.00 43.02 38.97 1whh s PHE 86 CO -0.09 -0.91 -0.19 0.00 -0.10 0.00 0.00 175.22 173.93 1whh s ALA 87 N 2.24 1.56 0.54 5.36 0.00 -1.25 -4.90 121.76 125.32 1whh s ALA 87 Ca 0.11 -0.90 -0.22 0.00 0.00 0.00 0.00 51.96 50.95 1whh s ALA 87 Cb -0.21 -0.34 -0.05 0.00 0.00 0.00 0.00 23.12 22.52 1whh s ALA 87 CO 0.10 0.36 1.31 -2.30 0.00 0.00 0.00 175.76 175.23 1whh n PRO 88 N 2.21 1.63 -0.17 0.00 -0.02 -1.26 -3.58 135.00 133.81 1whh n PRO 88 Ca -0.16 0.60 -0.03 0.00 -2.02 0.00 0.00 63.50 61.88 1whh n PRO 88 Cb 0.54 -2.51 0.03 0.00 -0.02 0.00 0.00 33.50 31.54 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 1.40 0.22 -0.18 3.55 0.00 -1.89 1.36 119.26 123.73 1whh h ALA 89 Ca -0.50 0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.65 1whh h ALA 89 Cb 1.31 0.52 -0.01 0.00 0.00 0.00 0.00 17.79 19.61 1whh h ALA 89 CO 0.57 -0.52 0.24 0.77 0.00 0.00 0.00 179.25 180.31 1whh h SER 90 N -0.08 0.00 0.87 0.00 0.02 -1.99 0.89 113.55 113.27 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 0.46 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.00 1whh h SER 90 CO -0.58 0.00 -0.63 0.03 -1.14 0.00 0.00 176.83 174.51 1whh h ARG 91 N 0.00 0.00 -6.22 3.45 2.47 0.13 -3.47 114.38 110.74 1whh h ARG 91 Ca 0.08 0.00 -0.55 0.00 -1.26 0.00 0.00 59.98 58.26 1whh h ARG 91 Cb 0.56 0.00 -0.08 0.00 -1.65 0.00 0.00 29.97 28.80 1whh h ARG 91 CO -0.00 0.00 -0.59 0.42 0.56 0.00 0.00 179.97 180.36 1whh s ILE 92 N -3.17 4.04 0.26 2.04 1.01 0.31 -0.27 121.20 125.41 1whh s ILE 92 Ca 0.06 -1.51 0.08 0.00 0.00 0.00 0.00 60.65 59.28 1whh s ILE 92 Cb 0.13 -3.13 -0.05 0.00 0.01 0.00 0.00 42.46 39.42 1whh s ILE 92 CO 0.72 -0.28 -0.11 -1.10 0.00 0.00 0.00 174.94 174.18 1whh s GLN 93 N -3.53 1.52 -0.16 2.79 -0.21 -0.17 -4.85 119.66 115.05 1whh s GLN 93 Ca 0.31 -1.74 -0.02 0.00 0.02 0.00 0.00 55.36 53.94 1whh s GLN 93 Cb -0.08 -1.27 -0.01 0.00 1.00 0.00 0.00 33.01 32.65 1whh s GLN 93 CO 0.22 0.13 -0.09 1.03 -2.12 0.00 0.00 175.29 174.46 1whh s ARG 94 N -3.67 3.43 -0.19 2.91 1.81 -1.26 -0.71 118.95 121.28 1whh s ARG 94 Ca 0.28 -0.64 0.14 0.00 -1.72 0.00 0.00 55.73 53.79 1whh s ARG 94 Cb 0.01 -2.78 -0.23 0.00 -0.45 0.00 0.00 34.95 31.49 1whh s ARG 94 CO 0.11 0.10 0.10 -0.89 -0.68 0.00 0.00 175.30 174.05 1whh n ILE 95 N 3.88 1.45 -1.33 1.52 5.41 -0.96 -4.97 119.36 124.36 1whh n ILE 95 Ca -0.18 -0.80 -0.32 0.00 1.00 0.00 0.00 62.75 62.45 1whh n ILE 95 Cb 0.52 -0.74 0.09 0.00 -0.71 0.00 0.00 39.64 38.81 1whh n ILE 95 CO 0.00 0.00 0.00 -0.83 0.00 0.00 0.00 176.55 175.72 1whh s GLY 96 N -5.62 1.95 -0.63 7.39 0.00 -1.23 -4.98 107.32 104.19 1whh s GLY 96 Ca -0.14 0.53 -0.13 0.00 0.00 0.00 0.00 44.72 44.98 1whh s GLY 96 CO 0.79 0.91 0.56 -0.45 0.00 0.00 0.00 173.10 174.91 1whh s SER 97 N -2.75 6.24 0.00 1.64 0.15 -1.26 -5.02 113.70 112.69 1whh s SER 97 Ca 0.66 -2.19 0.00 0.00 0.70 0.00 0.00 55.95 55.12 1whh s SER 97 Cb -0.22 -2.15 0.00 0.00 -1.71 0.00 0.00 66.02 61.94 1whh s SER 97 CO 0.50 -0.70 0.00 0.61 1.20 0.00 0.00 173.24 174.85 1whh n GLY 98 N 4.63 4.10 3.56 9.45 0.00 -1.26 -5.07 105.19 120.60 1whh n GLY 98 Ca -0.02 -1.78 -0.28 0.00 0.00 0.00 0.00 46.02 43.94 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 -1.94 2.60 -0.21 1.61 0.04 -1.26 -4.87 135.00 130.96 1whh s PRO 99 Ca 0.00 -0.22 -0.27 0.00 0.04 0.00 0.00 61.00 60.55 1whh s PRO 99 Cb 0.00 -5.00 0.11 0.00 0.04 0.00 0.00 34.50 29.65 1whh s PRO 99 CO 0.00 -3.27 0.93 -1.54 0.04 0.00 0.00 177.00 173.15 1whh s SER 100 N 7.94 -0.50 0.55 6.66 1.04 -1.26 -5.09 113.70 123.03 1whh s SER 100 Ca 0.69 0.81 0.00 0.00 0.48 0.00 0.00 55.95 57.93 1whh s SER 100 Cb -0.07 0.77 0.00 0.00 0.10 0.00 0.00 66.02 66.81 1whh s SER 100 CO 0.01 -0.28 0.00 -0.24 0.98 0.00 0.00 173.24 173.71 1whh n SER 101 N 1.70 -8.48 0.00 7.02 2.88 -1.26 -5.18 113.62 110.30 1whh n SER 101 Ca -0.13 1.21 0.00 0.00 -1.33 0.00 0.00 58.87 58.62 1whh n SER 101 Cb 0.56 -4.84 0.00 0.00 -0.75 0.00 0.00 64.21 59.18 1whh n SER 101 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42