#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 1.29 -0.02 1.61 2.88 -1.26 -4.96 113.62 113.17 1whh n SER 2 Ca 0.00 0.19 -0.02 0.00 -1.33 0.00 0.00 58.87 57.71 1whh n SER 2 Cb 0.00 -0.45 -0.01 0.00 -0.75 0.00 0.00 64.21 62.99 1whh n SER 2 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1whh n SER 3 N -3.72 3.62 0.00 -3.46 2.88 -1.26 -5.13 113.62 106.55 1whh n SER 3 Ca -0.04 -0.01 0.00 0.00 -1.33 0.00 0.00 58.87 57.48 1whh n SER 3 Cb 0.16 -0.05 0.00 0.00 -0.75 0.00 0.00 64.21 63.57 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 3.33 4.20 2.19 0.46 0.00 -1.26 -4.98 105.19 109.13 1whh n GLY 4 Ca -0.06 -0.59 -0.25 0.00 0.00 0.00 0.00 46.02 45.13 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 4.50 -4.12 1.61 3.41 -1.26 -4.94 113.62 112.82 1whh n SER 5 Ca 0.00 -3.56 -0.27 0.00 -0.26 0.00 0.00 58.87 54.78 1whh n SER 5 Cb 0.00 -0.86 -0.06 0.00 -0.26 0.00 0.00 64.21 63.04 1whh n SER 5 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1whh n SER 6 N -1.01 2.72 -4.87 4.04 2.88 -1.26 -5.14 113.62 110.98 1whh n SER 6 Ca 0.57 -2.91 -0.36 0.00 -1.33 0.00 0.00 58.87 54.85 1whh n SER 6 Cb 1.42 0.45 -0.06 0.00 -0.75 0.00 0.00 64.21 65.28 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 -3.34 2.33 0.49 0.46 0.00 -1.26 -5.09 107.32 100.90 1whh s GLY 7 Ca 0.04 -0.43 -0.08 0.00 0.00 0.00 0.00 44.72 44.25 1whh s GLY 7 CO 0.03 -0.18 0.84 1.25 0.00 0.00 0.00 173.10 175.03 1whh s LYS 8 N -1.57 3.63 0.03 2.90 2.20 -1.26 -4.91 119.74 120.76 1whh s LYS 8 Ca 0.27 0.40 0.00 0.00 -0.36 0.00 0.00 55.97 56.28 1whh s LYS 8 Cb -0.14 -2.31 0.00 0.00 -1.51 0.00 0.00 37.83 33.86 1whh s LYS 8 CO 0.15 -0.24 0.00 0.43 -0.36 0.00 0.00 175.35 175.33 1whh n SER 9 N -2.09 -0.28 -4.63 1.43 7.64 -1.26 -5.11 113.62 109.32 1whh n SER 9 Ca 0.02 0.45 -0.43 0.00 1.01 0.00 0.00 58.87 59.92 1whh n SER 9 Cb 0.55 0.65 -0.02 0.00 -1.01 0.00 0.00 64.21 64.37 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 -1.84 3.83 0.15 1.43 0.04 -1.26 -4.80 135.00 132.55 1whh s PRO 10 Ca 0.00 1.53 0.00 0.00 0.04 0.00 0.00 61.00 62.57 1whh s PRO 10 Cb 0.00 -3.99 0.00 0.00 0.04 0.00 0.00 34.50 30.55 1whh s PRO 10 CO 0.00 -1.24 0.00 0.43 0.04 0.00 0.00 177.00 176.23 1whh n SER 11 N 8.20 0.47 -3.23 6.66 7.64 -1.26 -5.09 113.62 127.01 1whh n SER 11 Ca 0.18 0.24 -0.02 0.00 1.01 0.00 0.00 58.87 60.28 1whh n SER 11 Cb 0.46 -0.01 -0.04 0.00 -1.01 0.00 0.00 64.21 63.60 1whh n SER 11 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1whh s SER 12 N -5.41 -0.67 -1.02 6.43 0.15 -1.26 -5.09 113.70 106.83 1whh s SER 12 Ca 0.00 0.44 -0.24 0.00 0.70 0.00 0.00 55.95 56.85 1whh s SER 12 Cb 0.00 1.68 -0.09 0.00 -1.71 0.00 0.00 66.02 65.90 1whh s SER 12 CO 0.00 -0.29 2.00 -2.16 1.20 0.00 0.00 173.24 173.99 1whh s PRO 13 N 2.72 2.32 -0.00 5.44 0.04 -1.26 -4.58 135.00 139.67 1whh s PRO 13 Ca 0.16 -0.59 -0.02 0.00 0.04 0.00 0.00 61.00 60.58 1whh s PRO 13 Cb -0.14 -5.10 -0.01 0.00 0.04 0.00 0.00 34.50 29.29 1whh s PRO 13 CO -0.21 -3.92 -0.04 0.43 0.04 0.00 0.00 177.00 173.30 1whh n SER 14 N 15.09 0.45 -3.71 6.66 7.64 -1.26 -4.95 113.62 133.54 1whh n SER 14 Ca 0.43 0.07 -0.25 0.00 1.01 0.00 0.00 58.87 60.12 1whh n SER 14 Cb 0.46 -0.28 -0.17 0.00 -1.01 0.00 0.00 64.21 63.21 1whh n SER 14 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1whh s LEU 15 N -5.74 0.74 -1.80 -3.43 1.02 -1.26 -4.82 118.68 103.39 1whh s LEU 15 Ca -0.03 -0.50 0.00 0.00 0.02 0.00 0.00 54.13 53.62 1whh s LEU 15 Cb 0.00 -0.44 0.00 0.00 0.02 0.00 0.00 46.19 45.78 1whh s LEU 15 CO 0.05 -0.28 0.00 0.61 0.02 0.00 0.00 176.35 176.75 1whh n GLY 16 N 5.15 -0.08 0.12 -3.19 0.00 -1.26 -4.87 105.19 101.06 1whh n GLY 16 Ca -0.07 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.88 1.97 -4.02 1.61 7.64 -1.26 -5.02 113.62 112.66 1whh n SER 17 Ca -0.23 0.29 -0.08 0.00 1.01 0.00 0.00 58.87 59.85 1whh n SER 17 Cb 0.68 -0.86 -0.09 0.00 -1.01 0.00 0.00 64.21 62.93 1whh n SER 17 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1whh s LEU 18 N -7.43 1.85 -0.02 -3.43 1.43 -1.26 -4.95 118.68 104.87 1whh s LEU 18 Ca -0.29 -0.94 0.01 0.00 -1.03 0.00 0.00 54.13 51.88 1whh s LEU 18 Cb 0.08 0.57 0.03 0.00 0.03 0.00 0.00 46.19 46.90 1whh s LEU 18 CO 0.63 -0.70 1.02 1.67 0.23 0.00 0.00 176.35 179.20 1whh n GLN 19 N -0.02 0.08 -2.63 1.70 -0.06 -1.26 -5.00 117.38 110.18 1whh n GLN 19 Ca -0.11 -1.00 -0.05 0.00 -2.00 0.00 0.00 57.00 53.84 1whh n GLN 19 Cb 0.62 0.50 -0.04 0.00 -4.06 0.00 0.00 30.24 27.26 1whh n GLN 19 CO 0.00 0.00 0.00 1.04 -0.20 0.00 0.00 177.06 177.90 1whh n GLN 20 N -0.10 -4.39 -3.64 3.69 6.02 -1.26 -5.08 117.38 112.62 1whh n GLN 20 Ca -0.27 3.34 -0.06 0.00 -0.01 0.00 0.00 57.00 60.00 1whh n GLN 20 Cb 0.71 -5.10 -0.07 0.00 1.02 0.00 0.00 30.24 26.80 1whh n GLN 20 CO 0.00 0.00 0.00 -0.98 -1.01 0.00 0.00 177.06 175.07 1whh s ARG 21 N -0.85 0.37 0.11 -1.09 1.04 -1.26 -4.91 118.95 112.37 1whh s ARG 21 Ca -0.24 0.49 0.00 0.00 -1.04 0.00 0.00 55.73 54.95 1whh s ARG 21 Cb 0.02 0.15 0.00 0.00 -2.04 0.00 0.00 34.95 33.08 1whh s ARG 21 CO 0.79 -0.05 0.00 0.39 -0.04 0.00 0.00 175.30 176.39 1whh n GLU 22 N 2.50 0.00 0.00 3.89 1.02 -1.26 -5.15 120.64 121.63 1whh n GLU 22 Ca -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.00 1whh n GLU 22 Cb 0.56 -0.45 0.00 0.00 -0.02 0.00 0.00 31.44 31.54 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 3.26 2.99 3.33 0.62 0.00 -1.26 -5.17 105.19 108.96 1whh n GLY 23 Ca 0.00 0.04 -0.29 0.00 0.00 0.00 0.00 46.02 45.77 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 -3.00 -3.62 0.00 4.61 0.00 -1.26 -4.79 120.51 112.46 1whh n ALA 24 Ca 0.00 -1.56 0.00 0.00 0.00 0.00 0.00 53.44 51.88 1whh n ALA 24 Cb 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 19.45 19.34 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 -4.90 0.00 -3.23 0.00 4.81 -1.26 -4.98 118.16 108.60 1whh n LYS 25 Ca 0.14 0.00 -0.15 0.00 -0.87 0.00 0.00 58.31 57.44 1whh n LYS 25 Cb 0.57 -0.05 -0.03 0.00 0.02 0.00 0.00 35.03 35.54 1whh n LYS 25 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1whh n ALA 26 N -2.24 0.22 -2.34 3.14 0.00 -1.26 -5.00 120.51 113.03 1whh n ALA 26 Ca 0.00 -1.06 -0.15 0.00 0.00 0.00 0.00 53.44 52.23 1whh n ALA 26 Cb 0.00 0.61 -0.09 0.00 0.00 0.00 0.00 19.45 19.97 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 -2.83 1.49 -0.23 0.00 2.02 -1.26 -5.12 118.70 112.77 1whh s GLU 27 Ca 0.03 -1.77 -0.29 0.00 0.02 0.00 0.00 54.97 52.95 1whh s GLU 27 Cb 0.00 0.32 -0.00 0.00 0.10 0.00 0.00 34.13 34.54 1whh s GLU 27 CO 0.02 -0.54 1.25 0.08 0.02 0.00 0.00 175.26 176.09 1whh s VAL 28 N -3.79 4.28 0.00 2.63 1.01 -1.26 -3.55 120.40 119.73 1whh s VAL 28 Ca 0.38 1.51 0.00 0.00 0.00 0.00 0.00 61.98 63.87 1whh s VAL 28 Cb 0.04 -4.11 0.00 0.00 0.00 0.00 0.00 36.38 32.31 1whh s VAL 28 CO 0.19 -0.28 0.00 0.61 0.00 0.00 0.00 175.10 175.61 1whh n GLY 29 N 3.86 1.93 3.01 4.51 0.00 -0.93 -5.03 105.19 112.53 1whh n GLY 29 Ca 0.14 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.04 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 -0.07 0.64 1.61 -1.08 -1.23 -5.01 116.67 109.53 1whh s ASP 30 Ca 0.00 0.11 -0.18 0.00 -0.52 0.00 0.00 52.55 51.96 1whh s ASP 30 Cb 0.00 0.22 -0.01 0.00 -1.46 0.00 0.00 42.92 41.67 1whh s ASP 30 CO 0.00 -0.11 1.27 -1.10 0.52 0.00 0.00 175.17 175.75 1whh s GLN 31 N -0.27 2.62 0.26 4.34 1.11 -1.26 -2.89 119.66 123.57 1whh s GLN 31 Ca -0.03 1.98 -0.15 0.00 0.01 0.00 0.00 55.36 57.17 1whh s GLN 31 Cb -0.02 -1.86 0.00 0.00 -1.01 0.00 0.00 33.01 30.12 1whh s GLN 31 CO 0.00 -1.53 0.55 0.14 0.01 0.00 0.00 175.29 174.47 1whh s VAL 32 N -1.49 0.00 -0.24 1.09 -7.23 0.41 -3.22 120.40 109.73 1whh s VAL 32 Ca 0.81 -1.29 -0.03 0.00 -1.81 0.00 0.00 61.98 59.66 1whh s VAL 32 Cb -0.35 -2.19 0.08 0.00 0.56 0.00 0.00 36.38 34.48 1whh s VAL 32 CO 0.38 0.00 0.07 -0.22 -0.31 0.00 0.00 175.10 175.02 1whh s LEU 33 N -3.00 1.33 -0.05 1.32 2.96 0.23 -1.67 118.68 119.79 1whh s LEU 33 Ca 0.19 -1.09 -0.30 0.00 -0.22 0.00 0.00 54.13 52.72 1whh s LEU 33 Cb -0.02 -0.62 -0.04 0.00 0.50 0.00 0.00 46.19 46.02 1whh s LEU 33 CO 0.09 -0.36 1.25 -0.69 -1.32 0.00 0.00 176.35 175.32 1whh s VAL 34 N 1.84 4.15 -1.71 1.68 1.01 0.12 -0.26 120.40 127.24 1whh s VAL 34 Ca 0.03 1.48 0.00 0.00 0.00 0.00 0.00 61.98 63.49 1whh s VAL 34 Cb -0.17 -3.95 0.00 0.00 0.00 0.00 0.00 36.38 32.26 1whh s VAL 34 CO -0.17 -0.01 0.00 0.00 0.00 0.00 0.00 175.10 174.92 1whh n ALA 35 N 5.34 -0.52 -2.13 5.51 0.00 -0.03 -1.44 120.51 127.24 1whh n ALA 35 Ca 0.12 0.21 -0.17 0.00 0.00 0.00 0.00 53.44 53.60 1whh n ALA 35 Cb 0.46 -1.93 -0.03 0.00 0.00 0.00 0.00 19.45 17.95 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 -0.71 0.13 1.91 0.00 0.00 -1.17 -4.71 105.19 100.64 1whh n GLY 36 Ca -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.66 0.00 -2.09 1.61 6.02 -0.52 -5.05 117.38 114.69 1whh n GLN 37 Ca -0.19 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.37 1whh n GLN 37 Cb 0.62 -0.01 -0.03 0.00 1.02 0.00 0.00 30.24 31.85 1whh n GLN 37 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1whh s LYS 38 N -1.16 3.50 -0.00 -1.09 -0.14 -0.67 -4.84 119.74 115.33 1whh s LYS 38 Ca 0.00 1.40 -0.20 0.00 -1.36 0.00 0.00 55.97 55.81 1whh s LYS 38 Cb 0.00 -4.12 -0.05 0.00 -1.68 0.00 0.00 37.83 31.97 1whh s LYS 38 CO 0.00 -1.66 0.58 -1.14 -0.76 0.00 0.00 175.35 172.37 1whh s GLN 39 N 5.28 4.29 0.00 1.68 0.74 -1.26 0.16 119.66 130.54 1whh s GLN 39 Ca 0.74 0.70 0.00 0.00 0.05 0.00 0.00 55.36 56.86 1whh s GLN 39 Cb -0.21 -3.33 0.00 0.00 1.10 0.00 0.00 33.01 30.56 1whh s GLN 39 CO 0.33 0.40 0.00 0.41 -0.55 0.00 0.00 175.29 175.87 1whh n GLY 40 N 2.39 1.72 3.13 2.59 0.00 -0.67 -4.78 105.19 109.57 1whh n GLY 40 Ca -0.07 -0.90 -0.21 0.00 0.00 0.00 0.00 46.02 44.83 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 -2.72 1.13 -0.27 -0.61 1.01 -1.25 -0.44 121.20 118.03 1whh s ILE 41 Ca 0.00 -0.83 -0.29 0.00 0.00 0.00 0.00 60.65 59.53 1whh s ILE 41 Cb 0.00 -0.98 -0.02 0.00 0.01 0.00 0.00 42.46 41.46 1whh s ILE 41 CO 0.00 0.15 1.74 -0.69 0.00 0.00 0.00 174.94 176.14 1whh s VAL 42 N -0.62 3.53 -0.21 2.92 1.01 -1.14 -2.85 120.40 123.04 1whh s VAL 42 Ca 0.03 0.57 -0.03 0.00 0.00 0.00 0.00 61.98 62.55 1whh s VAL 42 Cb -0.07 -3.64 -0.20 0.00 0.00 0.00 0.00 36.38 32.48 1whh s VAL 42 CO 0.00 -0.35 -0.01 0.54 0.00 0.00 0.00 175.10 175.28 1whh n ARG 43 N 8.13 0.68 -3.76 2.72 5.12 -1.14 -2.20 116.66 126.21 1whh n ARG 43 Ca 0.21 0.22 -0.23 0.00 -1.93 0.00 0.00 57.85 56.12 1whh n ARG 43 Cb 0.46 -1.59 -0.17 0.00 -1.16 0.00 0.00 32.46 29.99 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 -2.53 0.66 -0.04 -1.55 2.19 -1.22 -4.91 117.98 110.58 1whh s PHE 44 Ca -0.31 -0.20 0.06 0.00 0.33 0.00 0.00 56.93 56.81 1whh s PHE 44 Cb 0.08 -0.80 -0.01 0.00 -1.31 0.00 0.00 43.02 40.98 1whh s PHE 44 CO 0.65 -0.35 -0.21 -0.47 1.83 0.00 0.00 175.22 176.67 1whh s TYR 45 N 1.98 2.04 -5.00 10.12 5.04 -1.26 0.22 117.35 130.49 1whh s TYR 45 Ca 0.04 -0.53 0.00 0.00 -2.44 0.00 0.00 57.07 54.14 1whh s TYR 45 Cb -0.13 -1.34 0.00 0.00 0.35 0.00 0.00 41.96 40.84 1whh s TYR 45 CO -0.05 -0.14 0.00 0.41 -1.34 0.00 0.00 175.55 174.42 1whh n GLY 46 N 2.89 -0.35 3.84 8.97 0.00 -1.23 -5.02 105.19 114.29 1whh n GLY 46 Ca -0.17 -1.04 -0.33 0.00 0.00 0.00 0.00 46.02 44.48 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 4.09 0.52 1.61 1.02 -1.26 -2.71 119.74 121.01 1whh s LYS 47 Ca 0.00 0.85 0.03 0.00 0.02 0.00 0.00 55.97 56.88 1whh s LYS 47 Cb 0.00 -2.32 0.01 0.00 -0.52 0.00 0.00 37.83 35.00 1whh s LYS 47 CO 0.00 0.07 0.19 0.95 -0.92 0.00 0.00 175.35 175.65 1whh s THR 48 N -2.08 1.45 -0.06 2.17 -4.23 -1.25 -4.93 115.64 106.71 1whh s THR 48 Ca 0.57 -1.75 0.02 0.00 -1.18 0.00 0.00 61.69 59.35 1whh s THR 48 Cb -0.10 -2.20 -0.05 0.00 1.34 0.00 0.00 72.50 71.50 1whh s THR 48 CO 0.16 0.00 -0.04 -0.67 -0.54 0.00 0.00 174.62 173.53 1whh n ASP 49 N -1.49 3.56 0.10 3.99 2.03 -1.26 -4.64 116.55 118.84 1whh n ASP 49 Ca -0.10 -0.03 0.02 0.00 0.52 0.00 0.00 54.79 55.21 1whh n ASP 49 Cb 0.66 0.08 0.39 0.00 -0.72 0.00 0.00 41.12 41.53 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 0.29 -3.16 -0.67 -5.15 -1.98 -3.44 116.94 102.83 1whh h PHE 50 Ca -0.14 -0.03 -0.11 0.00 -0.20 0.00 0.00 57.97 57.49 1whh h PHE 50 Cb 1.25 -0.08 -0.19 0.00 0.22 0.00 0.00 35.95 37.15 1whh h PHE 50 CO 0.01 0.37 -0.27 0.00 -2.00 0.00 0.00 178.31 176.41 1whh s ALA 51 N -4.82 -0.73 0.96 12.09 0.00 -1.26 -5.17 121.76 122.83 1whh s ALA 51 Ca -0.06 0.18 -0.12 0.00 0.00 0.00 0.00 51.96 51.96 1whh s ALA 51 Cb 0.16 0.18 0.17 0.00 0.00 0.00 0.00 23.12 23.62 1whh s ALA 51 CO 0.73 -0.32 1.10 -1.25 0.00 0.00 0.00 175.76 176.02 1whh s PRO 52 N -1.85 0.74 1.01 0.00 0.04 -1.26 -4.24 135.00 129.43 1whh s PRO 52 Ca -0.10 0.49 0.00 0.00 0.04 0.00 0.00 61.00 61.43 1whh s PRO 52 Cb -0.03 -1.78 0.00 0.00 0.04 0.00 0.00 34.50 32.73 1whh s PRO 52 CO 0.01 -2.51 0.00 0.41 0.04 0.00 0.00 177.00 174.95 1whh n GLY 53 N -1.41 -1.71 3.09 0.56 0.00 -1.26 -4.90 105.19 99.57 1whh n GLY 53 Ca 0.06 -1.66 -0.30 0.00 0.00 0.00 0.00 46.02 44.12 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 2.17 0.41 1.61 1.51 -1.26 -3.81 117.35 117.99 1whh s TYR 54 Ca 0.00 -1.03 0.07 0.00 -1.01 0.00 0.00 57.07 55.10 1whh s TYR 54 Cb 0.00 -1.53 -0.05 0.00 -0.11 0.00 0.00 41.96 40.27 1whh s TYR 54 CO 0.00 -0.50 0.22 -1.58 -1.11 0.00 0.00 175.55 172.58 1whh s TRP 55 N 0.89 2.63 -0.21 2.71 0.52 -1.10 -4.42 118.94 119.97 1whh s TRP 55 Ca -0.08 -0.56 0.01 0.00 0.02 0.00 0.00 56.10 55.49 1whh s TRP 55 Cb -0.15 -1.99 0.03 0.00 -1.15 0.00 0.00 33.47 30.20 1whh s TRP 55 CO -0.01 0.13 -0.16 0.71 0.02 0.00 0.00 176.95 177.64 1whh s TYR 56 N -2.57 2.92 -1.54 -1.98 1.51 -1.24 -3.51 117.35 110.94 1whh s TYR 56 Ca 0.42 -1.73 -0.09 0.00 -1.01 0.00 0.00 57.07 54.66 1whh s TYR 56 Cb 0.02 -1.95 -0.03 0.00 -0.11 0.00 0.00 41.96 39.89 1whh s TYR 56 CO 0.24 -0.80 2.74 0.41 -1.11 0.00 0.00 175.55 177.03 1whh n GLY 57 N 4.60 4.48 3.75 0.71 0.00 0.13 -3.88 105.19 114.98 1whh n GLY 57 Ca -0.19 -1.64 -0.41 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 1.55 3.11 -0.14 -0.61 1.01 -0.98 -2.90 121.20 122.24 1whh s ILE 58 Ca 0.63 1.03 -0.04 0.00 0.00 0.00 0.00 60.65 62.27 1whh s ILE 58 Cb 0.17 -3.66 -0.03 0.00 0.01 0.00 0.00 42.46 38.95 1whh s ILE 58 CO -0.07 0.21 0.01 -0.70 0.00 0.00 0.00 174.94 174.40 1whh s GLU 59 N -1.09 3.53 0.45 2.79 -6.30 -1.13 -0.54 118.70 116.41 1whh s GLU 59 Ca 0.50 -0.41 0.08 0.00 -2.50 0.00 0.00 54.97 52.65 1whh s GLU 59 Cb -0.36 -2.98 0.02 0.00 0.00 0.00 0.00 34.13 30.81 1whh s GLU 59 CO 0.44 0.43 0.60 -0.51 0.02 0.00 0.00 175.26 176.24 1whh s LEU 60 N -0.11 3.53 -0.16 2.70 1.43 -0.06 -3.95 118.68 122.06 1whh s LEU 60 Ca 0.05 -0.52 0.15 0.00 -1.03 0.00 0.00 54.13 52.77 1whh s LEU 60 Cb -0.13 -2.43 -0.24 0.00 0.03 0.00 0.00 46.19 43.43 1whh s LEU 60 CO 0.02 -0.86 0.21 -0.67 0.23 0.00 0.00 176.35 175.28 1whh n ASP 61 N -1.90 0.38 -4.93 2.29 -0.08 -1.26 -4.80 116.55 106.25 1whh n ASP 61 Ca 0.09 0.10 -0.26 0.00 -1.51 0.00 0.00 54.79 53.21 1whh n ASP 61 Cb 0.60 0.61 -0.03 0.00 2.34 0.00 0.00 41.12 44.63 1whh n ASP 61 CO 0.00 0.00 0.00 -1.10 0.12 0.00 0.00 177.20 176.22 1whh s GLN 62 N -2.52 3.50 -1.25 -0.67 -1.52 -1.26 -4.99 119.66 110.95 1whh s GLN 62 Ca -0.10 -0.42 -0.08 0.00 -1.95 0.00 0.00 55.36 52.80 1whh s GLN 62 Cb 0.07 -2.86 -0.07 0.00 -0.22 0.00 0.00 33.01 29.93 1whh s GLN 62 CO 0.81 0.41 2.49 -0.35 -0.25 0.00 0.00 175.29 178.41 1whh n PRO 63 N -0.76 2.82 -1.62 2.91 -0.04 -1.25 -4.23 135.00 132.82 1whh n PRO 63 Ca -0.05 -1.84 0.00 0.00 -0.04 0.00 0.00 63.50 61.57 1whh n PRO 63 Cb 0.54 -2.65 0.07 0.00 -0.04 0.00 0.00 33.50 31.43 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 4.01 1.09 0.00 0.52 -2.24 -0.25 -4.92 114.28 112.49 1whh n THR 64 Ca 0.60 -2.32 0.00 0.00 -2.27 0.00 0.00 64.05 60.06 1whh n THR 64 Cb 0.19 0.52 0.00 0.00 -2.10 0.00 0.00 70.33 68.94 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 -0.26 0.77 1.82 3.38 0.00 0.95 -4.93 105.19 106.91 1whh n GLY 65 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 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 -4.58 1.61 5.02 -0.80 -4.89 118.16 114.52 1whh n LYS 66 Ca 0.00 0.00 -0.28 0.00 -2.02 0.00 0.00 58.31 56.01 1whh n LYS 66 Cb 0.00 -0.02 -0.11 0.00 -0.02 0.00 0.00 35.03 34.88 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 -1.91 2.53 -0.57 2.13 -3.43 -1.21 -4.91 115.29 107.92 1whh s HIS 67 Ca 0.00 -0.66 -0.02 0.00 -0.80 0.00 0.00 55.06 53.58 1whh s HIS 67 Cb 0.00 -1.79 0.39 0.00 -1.43 0.00 0.00 32.58 29.75 1whh s HIS 67 CO 0.00 0.43 2.03 -0.25 -2.00 0.00 0.00 174.74 174.95 1whh n ASP 68 N -0.99 7.30 0.00 7.38 9.92 -1.26 -3.72 116.55 135.18 1whh n ASP 68 Ca -0.05 -3.58 0.00 0.00 -0.53 0.00 0.00 54.79 50.63 1whh n ASP 68 Cb 0.67 -1.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.15 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 -0.57 3.03 3.63 0.44 0.00 -1.26 -4.64 105.19 105.82 1whh n GLY 69 Ca 0.54 -0.54 -0.24 0.00 0.00 0.00 0.00 46.02 45.78 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 0.36 4.25 -0.10 1.61 1.04 -1.26 -2.77 113.70 116.83 1whh s SER 70 Ca 0.00 -0.90 -0.03 0.00 0.48 0.00 0.00 55.95 55.50 1whh s SER 70 Cb 0.00 -0.59 0.04 0.00 0.10 0.00 0.00 66.02 65.57 1whh s SER 70 CO 0.00 -0.17 0.05 -0.69 0.98 0.00 0.00 173.24 173.40 1whh s VAL 71 N -2.47 0.13 -1.71 5.02 1.01 0.21 -4.82 120.40 117.77 1whh s VAL 71 Ca 0.34 0.06 -0.01 0.00 0.00 0.00 0.00 61.98 62.37 1whh s VAL 71 Cb -0.02 -0.49 0.00 0.00 0.00 0.00 0.00 36.38 35.87 1whh s VAL 71 CO 0.19 0.04 0.09 0.49 0.00 0.00 0.00 175.10 175.91 1whh n PHE 72 N 5.21 -1.11 0.00 5.22 3.72 -1.26 -1.61 117.46 127.64 1whh n PHE 72 Ca -0.06 0.07 0.00 0.00 -0.05 0.00 0.00 57.45 57.42 1whh n PHE 72 Cb 0.49 -3.99 0.00 0.00 -0.94 0.00 0.00 39.48 35.05 1whh n PHE 72 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1whh n GLY 73 N -1.09 2.99 3.63 1.37 0.00 -1.26 -5.02 105.19 105.80 1whh n GLY 73 Ca -0.22 -0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.36 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 -2.93 4.26 -0.19 1.61 1.01 -0.63 -5.01 120.40 118.51 1whh s VAL 74 Ca 0.00 1.42 -0.15 0.00 0.00 0.00 0.00 61.98 63.25 1whh s VAL 74 Cb 0.00 -4.28 -0.04 0.00 0.00 0.00 0.00 36.38 32.06 1whh s VAL 74 CO 0.00 -0.53 0.35 -0.60 0.00 0.00 0.00 175.10 174.32 1whh s ARG 75 N 4.04 4.19 -0.27 2.72 3.52 -1.26 0.64 118.95 132.53 1whh s ARG 75 Ca 0.52 0.14 -0.14 0.00 -0.13 0.00 0.00 55.73 56.12 1whh s ARG 75 Cb -0.14 -3.51 -0.11 0.00 -1.56 0.00 0.00 34.95 29.62 1whh s ARG 75 CO 0.22 0.04 -0.36 0.66 -0.81 0.00 0.00 175.30 175.05 1whh n TYR 76 N 4.22 0.00 -4.15 5.12 4.02 -1.11 -4.98 117.16 120.28 1whh n TYR 76 Ca -0.10 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.66 1whh n TYR 76 Cb 0.51 -0.95 -0.07 0.00 -0.02 0.00 0.00 39.34 38.81 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 -2.54 1.07 -0.24 -0.72 -0.71 -1.22 -4.88 117.98 108.74 1whh s PHE 77 Ca -0.38 -1.27 -0.08 0.00 -1.04 0.00 0.00 56.93 54.16 1whh s PHE 77 Cb 0.14 -0.32 -0.04 0.00 -1.21 0.00 0.00 43.02 41.59 1whh s PHE 77 CO 0.48 -0.86 0.10 0.95 -1.34 0.00 0.00 175.22 174.55 1whh s THR 78 N -3.78 4.69 0.25 -4.49 -4.23 -1.26 -4.47 115.64 102.35 1whh s THR 78 Ca 0.34 -0.05 -0.04 0.00 -1.18 0.00 0.00 61.69 60.76 1whh s THR 78 Cb 0.03 -3.19 -0.02 0.00 1.34 0.00 0.00 72.50 70.66 1whh s THR 78 CO 0.16 0.34 0.32 0.00 -0.54 0.00 0.00 174.62 174.89 1whh s ALA 80 N -3.83 2.60 -0.20 0.00 0.00 -1.26 -4.70 121.76 114.37 1whh s ALA 80 Ca 0.33 -0.42 -0.35 0.00 0.00 0.00 0.00 51.96 51.51 1whh s ALA 80 Cb 0.03 -3.02 -0.11 0.00 0.00 0.00 0.00 23.12 20.01 1whh s ALA 80 CO 0.14 -1.51 1.98 -2.30 0.00 0.00 0.00 175.76 174.08 1whh n PRO 81 N -3.24 1.73 -3.22 0.00 -0.02 -1.26 -1.94 135.00 127.04 1whh n PRO 81 Ca 0.07 0.59 -0.15 0.00 -2.02 0.00 0.00 63.50 61.99 1whh n PRO 81 Cb 0.58 -2.59 0.08 0.00 -0.02 0.00 0.00 33.50 31.55 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 7.13 -4.64 0.00 -0.52 5.12 -1.24 -4.59 116.66 117.91 1whh n ARG 82 Ca 0.29 0.77 0.00 0.00 -1.93 0.00 0.00 57.85 56.98 1whh n ARG 82 Cb 0.27 -5.50 0.00 0.00 -1.16 0.00 0.00 32.46 26.07 1whh n ARG 82 CO 0.00 0.00 0.00 0.72 -1.93 0.00 0.00 177.63 176.42 1whh n HIS 83 N -3.57 0.00 -2.33 -1.55 8.25 -0.82 -0.04 115.22 115.17 1whh n HIS 83 Ca -0.19 0.00 -0.35 0.00 -0.26 0.00 0.00 57.72 56.92 1whh n HIS 83 Cb 0.64 0.04 -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 -4.35 2.61 -0.12 -1.41 0.00 -1.24 -0.88 107.32 101.92 1whh s GLY 84 Ca 0.00 0.77 -0.11 0.00 0.00 0.00 0.00 44.72 45.38 1whh s GLY 84 CO 0.00 1.12 0.32 -1.34 0.00 0.00 0.00 173.10 173.20 1whh s VAL 85 N -1.82 -0.00 -0.30 1.40 -7.23 0.30 -1.90 120.40 110.85 1whh s VAL 85 Ca 0.71 0.01 -0.01 0.00 -1.81 0.00 0.00 61.98 60.89 1whh s VAL 85 Cb -0.22 -0.46 0.06 0.00 0.56 0.00 0.00 36.38 36.32 1whh s VAL 85 CO 0.25 0.00 -0.01 -0.36 -0.31 0.00 0.00 175.10 174.67 1whh s PHE 86 N 0.25 3.30 0.01 2.82 0.08 -1.26 -2.33 117.98 120.87 1whh s PHE 86 Ca -0.01 -2.04 0.04 0.00 0.12 0.00 0.00 56.93 55.04 1whh s PHE 86 Cb -0.03 -2.17 -0.01 0.00 -0.57 0.00 0.00 43.02 40.24 1whh s PHE 86 CO -0.00 -0.84 -0.13 0.00 -0.10 0.00 0.00 175.22 174.16 1whh s ALA 87 N 1.20 1.04 0.45 5.36 0.00 -1.25 -4.91 121.76 123.64 1whh s ALA 87 Ca -0.05 -0.65 -0.24 0.00 0.00 0.00 0.00 51.96 51.02 1whh s ALA 87 Cb -0.20 -0.21 -0.09 0.00 0.00 0.00 0.00 23.12 22.62 1whh s ALA 87 CO -0.02 0.22 1.21 -2.30 0.00 0.00 0.00 175.76 174.87 1whh n PRO 88 N 2.36 1.73 -0.19 0.00 -0.02 -1.26 -3.71 135.00 133.90 1whh n PRO 88 Ca -0.16 0.62 -0.02 0.00 -2.02 0.00 0.00 63.50 61.92 1whh n PRO 88 Cb 0.55 -2.33 0.04 0.00 -0.02 0.00 0.00 33.50 31.75 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 1.80 0.29 -0.20 3.55 0.00 -1.89 1.47 119.26 124.27 1whh h ALA 89 Ca -0.48 0.21 0.06 0.00 0.00 0.00 0.00 54.91 54.70 1whh h ALA 89 Cb 1.31 0.51 -0.01 0.00 0.00 0.00 0.00 17.79 19.60 1whh h ALA 89 CO 0.58 -0.49 0.26 0.77 0.00 0.00 0.00 179.25 180.38 1whh h SER 90 N -0.05 0.00 0.98 0.00 0.02 -1.90 0.90 113.55 113.50 1whh h SER 90 Ca 0.27 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.22 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 -0.61 0.00 -0.64 0.03 -1.14 0.00 0.00 176.83 174.47 1whh h ARG 91 N 0.00 0.00 -6.15 3.45 3.08 0.16 -3.46 114.38 111.45 1whh h ARG 91 Ca 0.10 0.00 -0.58 0.00 0.07 0.00 0.00 59.98 59.57 1whh h ARG 91 Cb 0.61 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.60 1whh h ARG 91 CO -0.00 0.00 -0.55 0.42 -1.07 0.00 0.00 179.97 178.77 1whh s ILE 92 N -3.21 4.71 0.02 2.04 1.01 0.31 -0.85 121.20 125.23 1whh s ILE 92 Ca 0.05 -0.91 0.09 0.00 0.00 0.00 0.00 60.65 59.88 1whh s ILE 92 Cb 0.12 -3.38 -0.02 0.00 0.01 0.00 0.00 42.46 39.19 1whh s ILE 92 CO 0.73 -0.05 -0.26 -1.10 0.00 0.00 0.00 174.94 174.26 1whh s GLN 93 N -2.96 1.89 -0.32 2.79 1.11 0.64 -4.86 119.66 117.94 1whh s GLN 93 Ca 0.32 -1.02 -0.21 0.00 0.01 0.00 0.00 55.36 54.46 1whh s GLN 93 Cb -0.11 -1.96 -0.00 0.00 -1.01 0.00 0.00 33.01 29.93 1whh s GLN 93 CO 0.24 0.52 0.65 0.50 0.01 0.00 0.00 175.29 177.22 1whh s ARG 94 N -0.97 3.84 -0.08 2.91 3.52 -1.26 0.76 118.95 127.67 1whh s ARG 94 Ca 0.11 0.26 -0.20 0.00 -0.13 0.00 0.00 55.73 55.77 1whh s ARG 94 Cb -0.10 -3.75 -0.16 0.00 -1.56 0.00 0.00 34.95 29.38 1whh s ARG 94 CO 0.01 -0.64 0.73 0.82 -0.81 0.00 0.00 175.30 175.41 1whh h ILE 95 N 5.60 0.93 -1.55 4.11 2.04 -1.86 -3.39 117.51 123.39 1whh h ILE 95 Ca -0.26 -1.36 -0.68 0.00 1.00 0.00 0.00 64.86 63.56 1whh h ILE 95 Cb 1.11 1.63 -0.13 0.00 -0.74 0.00 0.00 36.82 38.70 1whh h ILE 95 CO 0.82 0.27 1.57 -0.83 0.00 0.00 0.00 178.15 179.98 1whh s GLY 96 N -3.51 1.81 -0.12 5.37 0.00 -1.26 -4.96 107.32 104.65 1whh s GLY 96 Ca -0.12 -2.86 0.01 0.00 0.00 0.00 0.00 44.72 41.75 1whh s GLY 96 CO 0.45 2.41 -0.17 -0.45 0.00 0.00 0.00 173.10 175.34 1whh s SER 97 N 3.92 3.61 0.00 1.64 0.15 -1.26 -4.96 113.70 116.80 1whh s SER 97 Ca 0.45 -0.44 0.00 0.00 0.70 0.00 0.00 55.95 56.66 1whh s SER 97 Cb -0.00 -1.53 0.00 0.00 -1.71 0.00 0.00 66.02 62.78 1whh s SER 97 CO -0.01 0.15 0.00 0.61 1.20 0.00 0.00 173.24 175.18 1whh n GLY 98 N 3.63 -1.82 0.14 9.45 0.00 -1.26 -5.06 105.19 110.26 1whh n GLY 98 Ca -0.19 0.77 -0.13 0.00 0.00 0.00 0.00 46.02 46.47 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 0.40 -7.64 1.61 0.13 -2.05 -3.45 132.00 120.99 1whh h PRO 99 Ca 0.00 -0.21 -0.46 0.00 -0.87 0.00 0.00 66.00 64.46 1whh h PRO 99 Cb 0.00 0.01 0.12 0.00 0.13 0.00 0.00 31.00 31.26 1whh h PRO 99 CO 0.00 0.77 0.39 -1.54 -0.23 0.00 0.00 178.00 177.39 1whh s SER 100 N -6.18 4.09 0.00 1.44 1.04 -1.26 -5.01 113.70 107.82 1whh s SER 100 Ca -0.14 0.56 -0.04 0.00 0.48 0.00 0.00 55.95 56.81 1whh s SER 100 Cb 0.06 -0.92 -0.28 0.00 0.10 0.00 0.00 66.02 64.97 1whh s SER 100 CO 0.76 -2.14 0.86 -1.28 0.98 0.00 0.00 173.24 172.42 1whh h SER 101 N -1.19 0.42 0.00 7.02 0.87 -2.05 -3.54 113.55 115.09 1whh h SER 101 Ca -0.45 -0.58 0.00 0.00 -1.23 0.00 0.00 61.79 59.53 1whh h SER 101 Cb 1.30 -0.14 0.00 0.00 -0.44 0.00 0.00 62.40 63.12 1whh h SER 101 CO 0.56 1.48 0.00 0.61 -0.53 0.00 0.00 176.83 178.95