#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 3.26 -1.70 1.61 0.15 -1.26 -4.76 113.70 111.01 1whh s SER 2 Ca 0.00 -0.90 -0.01 0.00 0.70 0.00 0.00 55.95 55.74 1whh s SER 2 Cb 0.00 -0.97 0.00 0.00 -1.71 0.00 0.00 66.02 63.34 1whh s SER 2 CO 0.00 -0.22 0.14 -0.24 1.20 0.00 0.00 173.24 174.12 1whh n SER 3 N 4.82 -5.88 -4.17 5.45 2.88 -1.26 -4.97 113.62 110.49 1whh n SER 3 Ca -0.12 -0.08 -0.34 0.00 -1.33 0.00 0.00 58.87 57.00 1whh n SER 3 Cb 0.46 -4.84 -0.15 0.00 -0.75 0.00 0.00 64.21 58.93 1whh n SER 3 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1whh s GLY 4 N -2.23 1.57 0.02 0.46 0.00 -1.26 -5.10 107.32 100.79 1whh s GLY 4 Ca 0.07 -1.44 -0.12 0.00 0.00 0.00 0.00 44.72 43.24 1whh s GLY 4 CO 0.09 0.47 0.25 -0.56 0.00 0.00 0.00 173.10 173.34 1whh s SER 5 N 1.29 -0.07 -0.03 1.64 0.01 -1.26 -5.04 113.70 110.24 1whh s SER 5 Ca 0.00 -0.19 -0.10 0.00 1.31 0.00 0.00 55.95 56.97 1whh s SER 5 Cb -0.16 0.30 -0.05 0.00 0.21 0.00 0.00 66.02 66.32 1whh s SER 5 CO -0.07 -0.52 0.29 -0.44 0.41 0.00 0.00 173.24 172.91 1whh s SER 6 N -1.81 6.60 0.00 2.44 0.01 -1.26 -5.00 113.70 114.68 1whh s SER 6 Ca -0.08 0.71 0.00 0.00 1.31 0.00 0.00 55.95 57.88 1whh s SER 6 Cb -0.03 -2.15 0.00 0.00 0.21 0.00 0.00 66.02 64.05 1whh s SER 6 CO -0.01 0.33 0.00 0.61 0.41 0.00 0.00 173.24 174.58 1whh n GLY 7 N 1.68 1.75 2.06 3.44 0.00 -1.26 -5.12 105.19 107.73 1whh n GLY 7 Ca -0.15 0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.94 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 0.00 0.00 -3.85 1.61 5.02 -1.26 -5.16 118.16 114.52 1whh n LYS 8 Ca 0.00 0.00 -0.09 0.00 -2.02 0.00 0.00 58.31 56.20 1whh n LYS 8 Cb 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 35.03 34.96 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 -4.16 -0.14 0.01 4.39 0.01 -1.26 -5.13 113.70 107.42 1whh s SER 9 Ca 0.00 -0.67 -0.30 0.00 1.31 0.00 0.00 55.95 56.28 1whh s SER 9 Cb 0.00 0.54 -0.07 0.00 0.21 0.00 0.00 66.02 66.70 1whh s SER 9 CO 0.00 -1.03 1.62 -2.16 0.41 0.00 0.00 173.24 172.08 1whh s PRO 10 N -3.93 4.21 0.60 12.44 0.04 -1.26 -5.01 135.00 142.09 1whh s PRO 10 Ca 0.14 2.22 -0.04 0.00 0.04 0.00 0.00 61.00 63.36 1whh s PRO 10 Cb 0.00 -3.74 0.13 0.00 0.04 0.00 0.00 34.50 30.93 1whh s PRO 10 CO 0.00 -0.75 0.83 0.43 0.04 0.00 0.00 177.00 177.55 1whh n SER 11 N 6.13 0.68 -4.20 6.66 7.64 -1.26 -5.12 113.62 124.16 1whh n SER 11 Ca 0.16 -1.68 -0.23 0.00 1.01 0.00 0.00 58.87 58.13 1whh n SER 11 Cb 0.42 -0.57 -0.14 0.00 -1.01 0.00 0.00 64.21 62.90 1whh n SER 11 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1whh s SER 12 N -4.22 2.10 0.13 6.43 0.01 -1.26 -5.05 113.70 111.84 1whh s SER 12 Ca 0.51 -0.47 -0.07 0.00 1.31 0.00 0.00 55.95 57.24 1whh s SER 12 Cb -0.02 -0.17 -0.07 0.00 0.21 0.00 0.00 66.02 65.97 1whh s SER 12 CO 0.35 0.12 1.34 1.55 0.41 0.00 0.00 173.24 177.00 1whh h PRO 13 N 4.99 0.55 -1.34 12.44 0.13 -2.01 -3.26 132.00 143.51 1whh h PRO 13 Ca -0.40 -0.50 -0.58 0.00 -0.87 0.00 0.00 66.00 63.65 1whh h PRO 13 Cb 1.17 0.12 -0.24 0.00 0.13 0.00 0.00 31.00 32.18 1whh h PRO 13 CO 0.44 1.13 0.73 -1.13 -0.23 0.00 0.00 178.00 178.94 1whh n SER 14 N -3.85 7.25 -2.99 1.44 3.41 -1.26 -4.29 113.62 113.33 1whh n SER 14 Ca -0.07 -3.55 0.01 0.00 -0.26 0.00 0.00 58.87 55.01 1whh n SER 14 Cb 0.77 -1.03 -0.00 0.00 -0.26 0.00 0.00 64.21 63.69 1whh n SER 14 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 175.04 174.66 1whh s LEU 15 N -3.17 -1.00 0.00 1.04 2.96 -1.23 -5.00 118.68 112.28 1whh s LEU 15 Ca 0.53 -0.56 0.00 0.00 -0.22 0.00 0.00 54.13 53.88 1whh s LEU 15 Cb 0.42 1.28 0.00 0.00 0.50 0.00 0.00 46.19 48.39 1whh s LEU 15 CO -0.07 -0.10 0.00 0.61 -1.32 0.00 0.00 176.35 175.46 1whh n GLY 16 N 3.99 2.67 1.42 7.98 0.00 -1.26 -4.51 105.19 115.48 1whh n GLY 16 Ca 0.09 -0.64 0.17 0.00 0.00 0.00 0.00 46.02 45.64 1whh n GLY 16 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whh n SER 17 N 2.78 -7.70 -0.05 1.61 7.64 -1.26 -4.88 113.62 111.77 1whh n SER 17 Ca 0.00 1.44 -0.06 0.00 1.01 0.00 0.00 58.87 61.27 1whh n SER 17 Cb 0.00 -4.89 -0.08 0.00 -1.01 0.00 0.00 64.21 58.23 1whh n SER 17 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1whh n LEU 18 N -4.30 0.22 -3.38 -3.43 4.77 -1.26 -5.03 117.00 104.59 1whh n LEU 18 Ca -0.09 -0.01 -0.21 0.00 -0.03 0.00 0.00 56.01 55.67 1whh n LEU 18 Cb 0.68 0.21 0.08 0.00 -2.33 0.00 0.00 43.42 42.05 1whh n LEU 18 CO 0.04 0.29 0.20 1.67 -1.33 0.00 0.00 177.39 178.26 1whh n GLN 19 N -2.43 -7.19 0.00 3.23 7.27 -1.26 -4.77 117.38 112.22 1whh n GLN 19 Ca -0.18 0.78 0.00 0.00 0.07 0.00 0.00 57.00 57.68 1whh n GLN 19 Cb 0.84 -5.67 0.00 0.00 2.41 0.00 0.00 30.24 27.81 1whh n GLN 19 CO 0.00 0.00 0.00 0.94 0.07 0.00 0.00 177.06 178.07 1whh n GLN 20 N -4.54 0.00 -2.05 3.69 7.27 -1.26 -5.08 117.38 115.41 1whh n GLN 20 Ca -0.06 0.00 -0.43 0.00 0.07 0.00 0.00 57.00 56.58 1whh n GLN 20 Cb 0.58 -0.03 -0.03 0.00 2.41 0.00 0.00 30.24 33.18 1whh n GLN 20 CO 0.00 0.00 0.00 0.50 0.07 0.00 0.00 177.06 177.63 1whh s ARG 21 N -1.59 3.47 0.03 3.69 3.52 -1.26 -4.81 118.95 122.00 1whh s ARG 21 Ca 0.00 1.46 -0.01 0.00 -0.13 0.00 0.00 55.73 57.05 1whh s ARG 21 Cb 0.00 -4.14 -0.00 0.00 -1.56 0.00 0.00 34.95 29.24 1whh s ARG 21 CO 0.00 -1.69 -0.02 0.39 -0.81 0.00 0.00 175.30 173.17 1whh n GLU 22 N 8.21 0.03 0.00 5.12 4.71 -1.26 -5.03 120.64 132.43 1whh n GLU 22 Ca 0.21 0.01 0.00 0.00 -0.01 0.00 0.00 57.16 57.38 1whh n GLU 22 Cb 0.46 -0.32 0.00 0.00 -1.01 0.00 0.00 31.44 30.58 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 3.21 1.92 3.20 0.62 0.00 -1.26 -5.13 105.19 107.76 1whh n GLY 23 Ca -0.01 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.80 1whh n GLY 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1whh n ALA 24 N -0.60 0.65 0.00 4.61 0.00 -1.26 -5.01 120.51 118.90 1whh n ALA 24 Ca 0.00 -1.96 0.00 0.00 0.00 0.00 0.00 53.44 51.48 1whh n ALA 24 Cb 0.00 1.48 0.00 0.00 0.00 0.00 0.00 19.45 20.93 1whh n ALA 24 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1whh n LYS 25 N -0.73 0.00 -4.63 0.00 4.81 -1.26 -5.08 118.16 111.27 1whh n LYS 25 Ca 0.03 0.00 -0.29 0.00 -0.87 0.00 0.00 58.31 57.18 1whh n LYS 25 Cb 0.60 -0.09 -0.10 0.00 0.02 0.00 0.00 35.03 35.45 1whh n LYS 25 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1whh s ALA 26 N -1.75 3.36 0.32 3.14 0.00 -1.26 -4.99 121.76 120.58 1whh s ALA 26 Ca 0.00 -1.93 0.06 0.00 0.00 0.00 0.00 51.96 50.09 1whh s ALA 26 Cb 0.00 0.13 -0.03 0.00 0.00 0.00 0.00 23.12 23.22 1whh s ALA 26 CO 0.00 -0.10 0.26 -1.21 0.00 0.00 0.00 175.76 174.70 1whh s GLU 27 N -3.75 1.71 -0.24 0.00 2.02 -1.26 -5.11 118.70 112.08 1whh s GLU 27 Ca 0.30 -1.99 -0.29 0.00 0.02 0.00 0.00 54.97 53.00 1whh s GLU 27 Cb 0.08 0.26 -0.02 0.00 0.10 0.00 0.00 34.13 34.56 1whh s GLU 27 CO 0.15 -0.61 1.47 0.08 0.02 0.00 0.00 175.26 176.37 1whh s VAL 28 N -3.50 3.91 0.00 2.63 1.01 -1.26 -3.26 120.40 119.93 1whh s VAL 28 Ca 0.40 1.03 0.00 0.00 0.00 0.00 0.00 61.98 63.41 1whh s VAL 28 Cb 0.03 -3.89 0.00 0.00 0.00 0.00 0.00 36.38 32.52 1whh s VAL 28 CO 0.25 -0.33 0.00 0.61 0.00 0.00 0.00 175.10 175.63 1whh n GLY 29 N 4.41 1.60 3.00 4.51 0.00 -0.94 -5.02 105.19 112.76 1whh n GLY 29 Ca 0.17 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.09 1whh n GLY 29 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1whh s ASP 30 N -2.00 0.14 0.23 1.61 1.01 -1.20 -4.99 116.67 111.47 1whh s ASP 30 Ca 0.00 -0.33 -0.30 0.00 0.71 0.00 0.00 52.55 52.64 1whh s ASP 30 Cb 0.00 0.13 -0.09 0.00 1.01 0.00 0.00 42.92 43.97 1whh s ASP 30 CO 0.00 -0.27 1.17 -1.10 0.21 0.00 0.00 175.17 175.18 1whh s GLN 31 N -1.20 4.53 0.33 8.23 1.11 -1.26 -2.76 119.66 128.64 1whh s GLN 31 Ca -0.13 1.88 -0.02 0.00 0.01 0.00 0.00 55.36 57.11 1whh s GLN 31 Cb -0.08 -3.21 -0.01 0.00 -1.01 0.00 0.00 33.01 28.71 1whh s GLN 31 CO -0.00 0.01 0.42 0.14 0.01 0.00 0.00 175.29 175.87 1whh s VAL 32 N -0.56 0.00 -0.17 1.09 -7.23 -0.70 -2.89 120.40 109.94 1whh s VAL 32 Ca 0.49 -1.67 -0.02 0.00 -1.81 0.00 0.00 61.98 58.97 1whh s VAL 32 Cb -0.33 -2.58 0.05 0.00 0.56 0.00 0.00 36.38 34.08 1whh s VAL 32 CO 0.40 0.00 0.02 -0.22 -0.31 0.00 0.00 175.10 174.99 1whh s LEU 33 N -3.24 1.13 -0.09 1.32 2.96 0.21 -2.57 118.68 118.39 1whh s LEU 33 Ca 0.32 -0.67 -0.30 0.00 -0.22 0.00 0.00 54.13 53.26 1whh s LEU 33 Cb 0.00 -0.60 -0.02 0.00 0.50 0.00 0.00 46.19 46.07 1whh s LEU 33 CO 0.20 -0.27 1.19 -0.69 -1.32 0.00 0.00 176.35 175.46 1whh s VAL 34 N 1.85 4.33 -1.92 1.68 1.01 0.18 0.56 120.40 128.10 1whh s VAL 34 Ca 0.00 1.64 0.00 0.00 0.00 0.00 0.00 61.98 63.62 1whh s VAL 34 Cb -0.16 -4.05 0.00 0.00 0.00 0.00 0.00 36.38 32.17 1whh s VAL 34 CO -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 175.10 174.98 1whh n ALA 35 N 5.58 -0.49 -2.22 5.51 0.00 -0.01 -1.54 120.51 127.33 1whh n ALA 35 Ca 0.11 0.24 -0.17 0.00 0.00 0.00 0.00 53.44 53.62 1whh n ALA 35 Cb 0.46 -2.08 -0.02 0.00 0.00 0.00 0.00 19.45 17.80 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 -0.72 -0.06 2.00 0.00 0.00 -1.19 -4.69 105.19 100.53 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 -2.74 0.00 -2.02 1.61 6.02 -0.67 -5.07 117.38 114.51 1whh n GLN 37 Ca -0.19 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.37 1whh n GLN 37 Cb 0.63 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 -1.08 4.16 -0.02 -1.09 1.02 -0.59 -4.82 119.74 117.33 1whh s LYS 38 Ca 0.00 2.16 -0.23 0.00 0.02 0.00 0.00 55.97 57.92 1whh s LYS 38 Cb 0.00 -3.99 -0.05 0.00 -0.52 0.00 0.00 37.83 33.28 1whh s LYS 38 CO 0.00 -0.87 0.67 -0.65 -0.92 0.00 0.00 175.35 173.58 1whh s GLN 39 N 4.07 4.41 0.23 1.68 -0.21 -1.26 0.52 119.66 129.09 1whh s GLN 39 Ca 0.73 0.86 -0.22 0.00 0.02 0.00 0.00 55.36 56.75 1whh s GLN 39 Cb -0.33 -3.39 0.04 0.00 1.00 0.00 0.00 33.01 30.33 1whh s GLN 39 CO 0.29 0.24 0.80 0.20 -2.12 0.00 0.00 175.29 174.70 1whh s GLY 40 N 0.20 -0.15 0.06 3.09 0.00 -1.06 -4.52 107.32 104.93 1whh s GLY 40 Ca 0.35 -0.14 0.07 0.00 0.00 0.00 0.00 44.72 45.00 1whh s GLY 40 CO 0.19 -0.05 -0.18 -0.42 0.00 0.00 0.00 173.10 172.64 1whh s ILE 41 N -3.69 2.83 0.01 0.90 1.01 -1.22 -1.72 121.20 119.31 1whh s ILE 41 Ca 0.11 -1.25 -0.30 0.00 0.00 0.00 0.00 60.65 59.21 1whh s ILE 41 Cb -0.04 -2.22 -0.06 0.00 0.01 0.00 0.00 42.46 40.15 1whh s ILE 41 CO 0.05 0.28 1.45 -0.69 0.00 0.00 0.00 174.94 176.04 1whh s VAL 42 N -0.98 3.58 -0.11 2.92 1.01 -1.11 -2.17 120.40 123.54 1whh s VAL 42 Ca 0.15 0.97 -0.01 0.00 0.00 0.00 0.00 61.98 63.09 1whh s VAL 42 Cb -0.11 -3.62 -0.06 0.00 0.00 0.00 0.00 36.38 32.59 1whh s VAL 42 CO 0.06 -0.01 -0.11 0.54 0.00 0.00 0.00 175.10 175.59 1whh n ARG 43 N 5.48 0.26 -3.70 2.72 5.12 -1.08 -2.20 116.66 123.25 1whh n ARG 43 Ca 0.14 0.08 -0.25 0.00 -1.93 0.00 0.00 57.85 55.88 1whh n ARG 43 Cb 0.43 -1.11 -0.17 0.00 -1.16 0.00 0.00 32.46 30.45 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 0.64 -0.12 -1.55 2.19 -1.21 -4.89 117.98 110.82 1whh s PHE 44 Ca -0.15 -0.46 -0.00 0.00 0.33 0.00 0.00 56.93 56.65 1whh s PHE 44 Cb 0.05 -0.84 -0.02 0.00 -1.31 0.00 0.00 43.02 40.90 1whh s PHE 44 CO 0.23 -0.48 -0.11 -0.47 1.83 0.00 0.00 175.22 176.22 1whh s TYR 45 N 1.99 2.85 -5.00 10.12 5.04 -1.26 0.97 117.35 132.06 1whh s TYR 45 Ca 0.02 -0.49 0.00 0.00 -2.44 0.00 0.00 57.07 54.16 1whh s TYR 45 Cb -0.15 -1.84 0.00 0.00 0.35 0.00 0.00 41.96 40.32 1whh s TYR 45 CO -0.07 -0.10 0.00 0.41 -1.34 0.00 0.00 175.55 174.44 1whh n GLY 46 N 3.32 -1.24 3.76 8.97 0.00 -1.08 -5.03 105.19 113.89 1whh n GLY 46 Ca -0.18 -1.38 -0.33 0.00 0.00 0.00 0.00 46.02 44.13 1whh n GLY 46 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1whh s LYS 47 N -1.95 2.62 0.38 1.61 1.02 -1.26 -1.61 119.74 120.56 1whh s LYS 47 Ca 0.00 1.39 0.06 0.00 0.02 0.00 0.00 55.97 57.43 1whh s LYS 47 Cb 0.00 -1.93 -0.07 0.00 -0.52 0.00 0.00 37.83 35.31 1whh s LYS 47 CO 0.00 -1.39 0.03 0.95 -0.92 0.00 0.00 175.35 174.02 1whh s THR 48 N -2.41 1.72 -0.18 2.17 -4.23 -1.25 -4.86 115.64 106.61 1whh s THR 48 Ca 0.67 -2.00 0.14 0.00 -1.18 0.00 0.00 61.69 59.32 1whh s THR 48 Cb -0.21 -2.93 -0.21 0.00 1.34 0.00 0.00 72.50 70.50 1whh s THR 48 CO 0.44 0.00 0.03 -0.67 -0.54 0.00 0.00 174.62 173.88 1whh n ASP 49 N -0.88 0.79 0.10 3.99 2.03 -1.26 -4.43 116.55 116.90 1whh n ASP 49 Ca -0.04 -0.02 -0.05 0.00 0.52 0.00 0.00 54.79 55.20 1whh n ASP 49 Cb 0.67 0.77 0.09 0.00 -0.72 0.00 0.00 41.12 41.93 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 0.18 -3.88 -0.67 -5.15 -1.97 -3.45 116.94 102.00 1whh h PHE 50 Ca -0.49 -0.08 -0.18 0.00 -0.20 0.00 0.00 57.97 57.02 1whh h PHE 50 Cb 2.06 -0.03 -0.22 0.00 0.22 0.00 0.00 35.95 37.98 1whh h PHE 50 CO 0.00 0.79 -0.68 0.00 -2.00 0.00 0.00 178.31 176.42 1whh s ALA 51 N -3.50 0.05 1.12 12.09 0.00 -1.26 -5.17 121.76 125.09 1whh s ALA 51 Ca -0.02 -0.42 -0.18 0.00 0.00 0.00 0.00 51.96 51.34 1whh s ALA 51 Cb 0.12 0.11 0.25 0.00 0.00 0.00 0.00 23.12 23.60 1whh s ALA 51 CO 0.79 -0.13 1.16 -1.25 0.00 0.00 0.00 175.76 176.33 1whh s PRO 52 N -1.15 -0.60 2.78 0.00 0.04 -1.26 -3.91 135.00 130.90 1whh s PRO 52 Ca -0.13 -0.09 0.00 0.00 0.04 0.00 0.00 61.00 60.83 1whh s PRO 52 Cb -0.08 -1.67 0.00 0.00 0.04 0.00 0.00 34.50 32.79 1whh s PRO 52 CO -0.01 -3.29 0.00 0.41 0.04 0.00 0.00 177.00 174.15 1whh n GLY 53 N -1.63 -0.29 3.40 0.56 0.00 -1.26 -4.81 105.19 101.16 1whh n GLY 53 Ca 0.13 -1.05 -0.32 0.00 0.00 0.00 0.00 46.02 44.78 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 2.63 0.26 1.61 1.51 -1.26 -3.79 117.35 118.31 1whh s TYR 54 Ca 0.00 -0.36 0.06 0.00 -1.01 0.00 0.00 57.07 55.76 1whh s TYR 54 Cb 0.00 -1.64 -0.06 0.00 -0.11 0.00 0.00 41.96 40.15 1whh s TYR 54 CO 0.00 0.03 -0.06 -1.58 -1.11 0.00 0.00 175.55 172.82 1whh s TRP 55 N -0.45 1.88 -0.20 2.71 0.52 -0.63 -4.57 118.94 118.20 1whh s TRP 55 Ca 0.05 -0.71 -0.02 0.00 0.02 0.00 0.00 56.10 55.45 1whh s TRP 55 Cb -0.12 -1.05 -0.00 0.00 -1.15 0.00 0.00 33.47 31.15 1whh s TRP 55 CO 0.02 0.26 -0.10 0.71 0.02 0.00 0.00 176.95 177.86 1whh s TYR 56 N -3.05 2.89 -1.52 -1.98 1.51 -1.22 -2.63 117.35 111.35 1whh s TYR 56 Ca 0.28 -1.11 -0.09 0.00 -1.01 0.00 0.00 57.07 55.14 1whh s TYR 56 Cb 0.03 -2.03 -0.01 0.00 -0.11 0.00 0.00 41.96 39.84 1whh s TYR 56 CO 0.11 -0.59 2.71 0.41 -1.11 0.00 0.00 175.55 177.08 1whh n GLY 57 N 4.64 4.54 3.77 0.71 0.00 0.27 -3.47 105.19 115.65 1whh n GLY 57 Ca -0.19 -1.68 -0.38 0.00 0.00 0.00 0.00 46.02 43.78 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 1.31 3.04 -0.11 -0.61 1.01 -1.01 -2.63 121.20 122.20 1whh s ILE 58 Ca 0.63 0.83 -0.00 0.00 0.00 0.00 0.00 60.65 62.11 1whh s ILE 58 Cb 0.17 -3.45 -0.02 0.00 0.01 0.00 0.00 42.46 39.18 1whh s ILE 58 CO -0.07 0.04 -0.11 -0.70 0.00 0.00 0.00 174.94 174.10 1whh s GLU 59 N -2.51 3.22 0.35 2.79 -6.30 -0.92 0.07 118.70 115.40 1whh s GLU 59 Ca 0.61 -0.64 -0.01 0.00 -2.50 0.00 0.00 54.97 52.42 1whh s GLU 59 Cb -0.31 -2.63 -0.04 0.00 0.00 0.00 0.00 34.13 31.15 1whh s GLU 59 CO 0.38 0.34 0.58 -0.51 0.02 0.00 0.00 175.26 176.06 1whh s LEU 60 N 0.04 3.98 -0.47 2.70 1.43 -0.83 -3.46 118.68 122.07 1whh s LEU 60 Ca -0.03 0.56 0.03 0.00 -1.03 0.00 0.00 54.13 53.66 1whh s LEU 60 Cb -0.14 -3.43 0.64 0.00 0.03 0.00 0.00 46.19 43.29 1whh s LEU 60 CO 0.04 -0.30 1.92 -0.67 0.23 0.00 0.00 176.35 177.57 1whh n ASP 61 N -1.64 4.19 -3.59 2.29 2.03 -1.26 -4.77 116.55 113.80 1whh n ASP 61 Ca -0.03 -3.63 -0.17 0.00 0.52 0.00 0.00 54.79 51.48 1whh n ASP 61 Cb 0.55 -0.85 -0.07 0.00 -0.72 0.00 0.00 41.12 40.04 1whh n ASP 61 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1whh s GLN 62 N -3.36 0.94 -0.81 -0.67 0.00 -1.26 -5.06 119.66 109.45 1whh s GLN 62 Ca 0.58 0.22 -0.11 0.00 -0.00 0.00 0.00 55.36 56.04 1whh s GLN 62 Cb 0.48 0.44 -0.09 0.00 0.00 0.00 0.00 33.01 33.84 1whh s GLN 62 CO 0.09 -0.27 1.98 -0.35 0.00 0.00 0.00 175.29 176.74 1whh n PRO 63 N 1.16 1.74 -1.49 9.60 -0.04 -1.26 -3.98 135.00 140.74 1whh n PRO 63 Ca -0.19 -1.54 0.01 0.00 -0.04 0.00 0.00 63.50 61.74 1whh n PRO 63 Cb 0.57 -2.59 0.00 0.00 -0.04 0.00 0.00 33.50 31.44 1whh n PRO 63 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1whh n THR 64 N 4.91 0.08 0.00 0.52 -2.24 -0.26 -4.97 114.28 112.33 1whh n THR 64 Ca 0.44 -0.88 0.00 0.00 -2.27 0.00 0.00 64.05 61.34 1whh n THR 64 Cb 0.22 0.90 0.00 0.00 -2.10 0.00 0.00 70.33 69.35 1whh n THR 64 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1whh n GLY 65 N 0.27 -0.72 0.05 3.38 0.00 0.26 -4.91 105.19 103.52 1whh n GLY 65 Ca -0.03 -1.61 -0.06 0.00 0.00 0.00 0.00 46.02 44.33 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 1.73 -4.26 1.61 5.02 -0.88 -4.79 118.16 116.59 1whh n LYS 66 Ca 0.00 0.02 -0.16 0.00 -2.02 0.00 0.00 58.31 56.15 1whh n LYS 66 Cb 0.00 -1.22 -0.09 0.00 -0.02 0.00 0.00 35.03 33.70 1whh n LYS 66 CO 0.00 0.00 0.00 -3.38 -0.52 0.00 0.00 177.40 173.50 1whh s HIS 67 N -2.21 1.46 -0.54 2.13 -3.43 -1.15 -5.03 115.29 106.52 1whh s HIS 67 Ca -0.08 -1.48 -0.00 0.00 -0.80 0.00 0.00 55.06 52.70 1whh s HIS 67 Cb 0.03 -0.68 0.46 0.00 -1.43 0.00 0.00 32.58 30.96 1whh s HIS 67 CO 0.32 -0.69 1.97 -3.47 -2.00 0.00 0.00 174.74 170.86 1whh n ASP 68 N -0.84 6.35 0.00 7.38 -0.08 -1.26 -3.09 116.55 125.00 1whh n ASP 68 Ca 0.04 -3.58 0.00 0.00 -1.51 0.00 0.00 54.79 49.74 1whh n ASP 68 Cb 0.64 -0.94 0.00 0.00 2.34 0.00 0.00 41.12 43.17 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1whh n GLY 69 N -0.75 2.15 3.75 0.27 0.00 -1.26 -4.79 105.19 104.56 1whh n GLY 69 Ca 0.55 -0.48 -0.39 0.00 0.00 0.00 0.00 46.02 45.71 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 6.89 -0.26 1.61 1.04 -1.26 -3.83 113.70 117.89 1whh s SER 70 Ca 0.00 1.06 -0.02 0.00 0.48 0.00 0.00 55.95 57.47 1whh s SER 70 Cb 0.00 -2.34 0.03 0.00 0.10 0.00 0.00 66.02 63.80 1whh s SER 70 CO 0.00 0.06 -0.04 -0.69 0.98 0.00 0.00 173.24 173.55 1whh s VAL 71 N 0.10 3.03 -1.69 5.02 1.01 0.28 -4.60 120.40 123.55 1whh s VAL 71 Ca 0.30 -1.01 -0.01 0.00 0.00 0.00 0.00 61.98 61.27 1whh s VAL 71 Cb -0.17 -2.56 0.00 0.00 0.00 0.00 0.00 36.38 33.65 1whh s VAL 71 CO 0.15 0.16 0.13 0.49 0.00 0.00 0.00 175.10 176.03 1whh n PHE 72 N 4.69 -1.17 0.00 5.22 3.72 -1.26 -1.59 117.46 127.08 1whh n PHE 72 Ca -0.16 0.11 0.00 0.00 -0.05 0.00 0.00 57.45 57.35 1whh n PHE 72 Cb 0.47 -4.00 0.00 0.00 -0.94 0.00 0.00 39.48 35.00 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 3.00 3.68 1.37 0.00 -1.26 -5.03 105.19 105.82 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 -2.82 4.43 -0.16 1.61 1.01 -0.62 -4.99 120.40 118.86 1whh s VAL 74 Ca 0.00 1.73 -0.08 0.00 0.00 0.00 0.00 61.98 63.63 1whh s VAL 74 Cb 0.00 -4.11 -0.04 0.00 0.00 0.00 0.00 36.38 32.22 1whh s VAL 74 CO 0.00 -0.05 0.11 -0.60 0.00 0.00 0.00 175.10 174.56 1whh s ARG 75 N 2.55 3.82 -0.11 2.72 3.52 -1.26 0.99 118.95 131.19 1whh s ARG 75 Ca 0.52 -0.22 0.08 0.00 -0.13 0.00 0.00 55.73 55.99 1whh s ARG 75 Cb -0.21 -3.26 -0.12 0.00 -1.56 0.00 0.00 34.95 29.79 1whh s ARG 75 CO 0.18 0.49 0.02 0.66 -0.81 0.00 0.00 175.30 175.83 1whh n TYR 76 N 2.91 0.00 -3.58 5.12 4.02 -1.25 -5.01 117.16 119.37 1whh n TYR 76 Ca -0.18 0.00 -0.06 0.00 -0.01 0.00 0.00 57.90 57.65 1whh n TYR 76 Cb 0.53 -0.52 -0.03 0.00 -0.02 0.00 0.00 39.34 39.31 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 -2.25 -0.21 -0.43 -0.72 -0.71 -1.26 -4.60 117.98 107.79 1whh s PHE 77 Ca -0.07 0.22 -0.25 0.00 -1.04 0.00 0.00 56.93 55.80 1whh s PHE 77 Cb 0.03 0.50 0.02 0.00 -1.21 0.00 0.00 43.02 42.37 1whh s PHE 77 CO 0.41 -0.27 0.89 0.99 -1.34 0.00 0.00 175.22 175.90 1whh s THR 78 N -2.06 4.55 0.17 -4.49 2.01 -1.26 -4.62 115.64 109.94 1whh s THR 78 Ca 0.06 0.78 0.02 0.00 0.31 0.00 0.00 61.69 62.86 1whh s THR 78 Cb -0.01 -4.37 -0.05 0.00 0.01 0.00 0.00 72.50 68.08 1whh s THR 78 CO -0.05 -0.72 0.00 0.00 -0.69 0.00 0.00 174.62 173.16 1whh s ALA 80 N -3.66 0.59 -0.10 0.00 0.00 -1.26 -4.74 121.76 112.59 1whh s ALA 80 Ca 0.24 0.06 -0.29 0.00 0.00 0.00 0.00 51.96 51.97 1whh s ALA 80 Cb 0.06 -3.28 -0.07 0.00 0.00 0.00 0.00 23.12 19.84 1whh s ALA 80 CO 0.04 -3.15 2.06 -1.25 0.00 0.00 0.00 175.76 173.46 1whh s PRO 81 N -4.65 3.64 -0.83 0.00 0.04 -1.26 -2.79 135.00 129.14 1whh s PRO 81 Ca 0.67 2.27 -0.04 0.00 0.04 0.00 0.00 61.00 63.93 1whh s PRO 81 Cb -0.22 -4.25 -0.05 0.00 0.04 0.00 0.00 34.50 30.02 1whh s PRO 81 CO 0.61 -1.53 0.73 0.54 0.04 0.00 0.00 177.00 177.39 1whh n ARG 82 N 8.13 -2.20 0.00 4.56 1.74 -1.21 -4.64 116.66 123.03 1whh n ARG 82 Ca 0.24 0.68 0.00 0.00 -0.77 0.00 0.00 57.85 58.00 1whh n ARG 82 Cb 0.43 -4.92 0.00 0.00 -1.02 0.00 0.00 32.46 26.96 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 -2.93 0.00 -1.80 -1.55 8.25 -1.12 0.89 115.22 116.97 1whh n HIS 83 Ca -0.08 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 56.97 1whh n HIS 83 Cb 0.60 0.23 0.00 0.00 1.12 0.00 0.00 29.99 31.94 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 -4.78 2.94 -0.05 -1.41 0.00 -1.25 -1.96 107.32 100.82 1whh s GLY 84 Ca 0.00 1.57 -0.02 0.00 0.00 0.00 0.00 44.72 46.26 1whh s GLY 84 CO 0.00 2.25 0.11 -1.34 0.00 0.00 0.00 173.10 174.12 1whh s VAL 85 N -1.13 -0.05 -0.33 1.40 -7.23 0.11 -2.08 120.40 111.09 1whh s VAL 85 Ca 0.54 0.18 -0.11 0.00 -1.81 0.00 0.00 61.98 60.78 1whh s VAL 85 Cb -0.46 -0.20 0.00 0.00 0.56 0.00 0.00 36.38 36.28 1whh s VAL 85 CO 0.63 0.07 0.18 -0.36 -0.31 0.00 0.00 175.10 175.31 1whh s PHE 86 N 1.10 3.20 0.03 2.82 0.08 -1.26 -2.40 117.98 121.54 1whh s PHE 86 Ca -0.09 -0.63 0.03 0.00 0.12 0.00 0.00 56.93 56.36 1whh s PHE 86 Cb -0.11 -2.40 -0.02 0.00 -0.57 0.00 0.00 43.02 39.92 1whh s PHE 86 CO -0.05 -0.50 -0.09 0.00 -0.10 0.00 0.00 175.22 174.49 1whh s ALA 87 N 1.61 0.70 0.37 5.36 0.00 -1.23 -4.92 121.76 123.66 1whh s ALA 87 Ca 0.04 -0.60 -0.27 0.00 0.00 0.00 0.00 51.96 51.13 1whh s ALA 87 Cb -0.18 -0.07 -0.11 0.00 0.00 0.00 0.00 23.12 22.76 1whh s ALA 87 CO 0.07 0.09 1.36 -2.30 0.00 0.00 0.00 175.76 174.98 1whh n PRO 88 N 2.09 2.29 -0.19 0.00 -0.02 -1.26 -3.39 135.00 134.51 1whh n PRO 88 Ca -0.18 0.80 -0.02 0.00 -2.02 0.00 0.00 63.50 62.08 1whh n PRO 88 Cb 0.56 -2.47 0.05 0.00 -0.02 0.00 0.00 33.50 31.62 1whh n PRO 88 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1whh h ALA 89 N 2.59 0.35 -0.18 3.55 0.00 -1.88 1.43 119.26 125.12 1whh h ALA 89 Ca -0.48 0.22 0.05 0.00 0.00 0.00 0.00 54.91 54.70 1whh h ALA 89 Cb 1.27 0.46 -0.01 0.00 0.00 0.00 0.00 17.79 19.52 1whh h ALA 89 CO 0.62 -0.45 0.25 0.77 0.00 0.00 0.00 179.25 180.44 1whh h SER 90 N -0.02 0.00 0.81 0.00 0.02 -1.95 0.91 113.55 113.32 1whh h SER 90 Ca 0.28 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.23 1whh h SER 90 Cb 0.44 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.98 1whh h SER 90 CO -0.60 0.00 -0.61 0.54 -1.14 0.00 0.00 176.83 175.02 1whh n ARG 91 N -3.62 0.25 -4.46 3.45 1.74 0.47 -4.85 116.66 109.65 1whh n ARG 91 Ca 0.02 0.07 -0.35 0.00 -0.77 0.00 0.00 57.85 56.82 1whh n ARG 91 Cb 0.36 -1.66 -0.10 0.00 -1.02 0.00 0.00 32.46 30.05 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 -3.14 4.10 0.44 0.55 1.01 0.31 -0.83 121.20 123.65 1whh s ILE 92 Ca 0.07 -0.33 0.07 0.00 0.00 0.00 0.00 60.65 60.47 1whh s ILE 92 Cb 0.14 -2.71 -0.01 0.00 0.01 0.00 0.00 42.46 39.89 1whh s ILE 92 CO 0.72 0.60 0.41 -1.10 0.00 0.00 0.00 174.94 175.57 1whh s GLN 93 N -0.84 2.48 0.17 2.79 -0.21 0.19 -4.84 119.66 119.41 1whh s GLN 93 Ca 0.13 -1.61 0.08 0.00 0.02 0.00 0.00 55.36 53.98 1whh s GLN 93 Cb -0.11 -2.36 -0.04 0.00 1.00 0.00 0.00 33.01 31.49 1whh s GLN 93 CO 0.02 -0.30 -0.03 0.50 -2.12 0.00 0.00 175.29 173.36 1whh s ARG 94 N -4.19 2.31 0.06 2.91 3.52 -1.26 0.65 118.95 122.95 1whh s ARG 94 Ca 0.47 -1.13 0.00 0.00 -0.13 0.00 0.00 55.73 54.94 1whh s ARG 94 Cb -0.03 -2.31 0.00 0.00 -1.56 0.00 0.00 34.95 31.05 1whh s ARG 94 CO 0.28 0.46 0.00 -0.89 -0.81 0.00 0.00 175.30 174.33 1whh n ILE 95 N -0.01 0.56 0.00 4.11 5.41 -1.14 -4.80 119.36 123.49 1whh n ILE 95 Ca -0.10 0.19 0.00 0.00 1.00 0.00 0.00 62.75 63.83 1whh n ILE 95 Cb 0.55 -1.18 0.00 0.00 -0.71 0.00 0.00 39.64 38.30 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 3.26 3.33 3.63 7.39 0.00 -1.26 -5.02 105.19 116.53 1whh n GLY 96 Ca 0.00 -1.92 -0.43 0.00 0.00 0.00 0.00 46.02 43.67 1whh n GLY 96 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whh s SER 97 N 0.00 6.60 0.00 1.61 1.04 -1.26 -4.33 113.70 117.37 1whh s SER 97 Ca 0.00 1.46 0.00 0.00 0.48 0.00 0.00 55.95 57.89 1whh s SER 97 Cb 0.00 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.58 1whh s SER 97 CO 0.00 -1.10 0.00 0.61 0.98 0.00 0.00 173.24 173.73 1whh n GLY 98 N 4.34 -0.29 0.19 7.32 0.00 -1.26 -4.88 105.19 110.61 1whh n GLY 98 Ca 0.16 -0.51 0.04 0.00 0.00 0.00 0.00 46.02 45.72 1whh n GLY 98 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whh h PRO 99 N 0.00 0.00 0.00 1.61 0.13 -1.96 -3.41 132.00 128.37 1whh h PRO 99 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 1whh h PRO 99 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 1whh h PRO 99 CO 0.00 0.38 -0.27 0.45 -0.23 0.00 0.00 178.00 178.32 1whh n SER 100 N -3.83 0.19 -4.42 1.44 2.88 -1.26 -5.07 113.62 103.55 1whh n SER 100 Ca -0.01 0.00 -0.34 0.00 -1.33 0.00 0.00 58.87 57.19 1whh n SER 100 Cb 0.44 0.00 -0.13 0.00 -0.75 0.00 0.00 64.21 63.77 1whh n SER 100 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1whh s SER 101 N -4.70 4.49 0.00 -3.46 0.15 -1.26 -5.28 113.70 103.64 1whh s SER 101 Ca 0.00 -0.24 0.00 0.00 0.70 0.00 0.00 55.95 56.41 1whh s SER 101 Cb 0.00 -1.73 0.00 0.00 -1.71 0.00 0.00 66.02 62.58 1whh s SER 101 CO 0.00 0.13 0.00 0.61 1.20 0.00 0.00 173.24 175.18