#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 -0.08 -0.22 1.61 0.01 -1.26 -5.15 113.70 108.61 1whh s SER 2 Ca 0.00 -0.77 0.02 0.00 1.31 0.00 0.00 55.95 56.50 1whh s SER 2 Cb 0.00 0.51 0.04 0.00 0.21 0.00 0.00 66.02 66.78 1whh s SER 2 CO 0.00 -1.00 -0.14 -0.44 0.41 0.00 0.00 173.24 172.07 1whh s SER 3 N -2.95 3.83 0.98 2.44 0.01 -1.26 -5.03 113.70 111.73 1whh s SER 3 Ca 0.16 -1.00 0.00 0.00 1.31 0.00 0.00 55.95 56.43 1whh s SER 3 Cb 0.01 -1.53 0.00 0.00 0.21 0.00 0.00 66.02 64.71 1whh s SER 3 CO 0.01 -0.10 0.00 0.61 0.41 0.00 0.00 173.24 174.18 1whh n GLY 4 N 4.54 0.62 3.11 3.44 0.00 -1.26 -4.78 105.19 110.86 1whh n GLY 4 Ca -0.17 -0.67 -0.24 0.00 0.00 0.00 0.00 46.02 44.94 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 -4.00 1.87 -0.01 1.61 0.15 -1.26 -5.12 113.70 106.94 1whh s SER 5 Ca 0.00 -0.30 0.03 0.00 0.70 0.00 0.00 55.95 56.38 1whh s SER 5 Cb 0.00 -0.41 -0.03 0.00 -1.71 0.00 0.00 66.02 63.87 1whh s SER 5 CO 0.00 0.15 -0.08 -0.94 1.20 0.00 0.00 173.24 173.57 1whh s SER 6 N -0.07 4.51 0.00 5.45 1.04 -1.26 -4.90 113.70 118.47 1whh s SER 6 Ca -0.00 -0.15 0.00 0.00 0.48 0.00 0.00 55.95 56.28 1whh s SER 6 Cb -0.09 -1.04 0.00 0.00 0.10 0.00 0.00 66.02 64.99 1whh s SER 6 CO 0.01 0.30 0.00 0.61 0.98 0.00 0.00 173.24 175.14 1whh n GLY 7 N 1.76 -0.00 0.51 7.32 0.00 -1.26 -5.04 105.19 108.47 1whh n GLY 7 Ca -0.16 -0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.83 1whh n GLY 7 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1whh n LYS 8 N -1.28 0.16 -4.43 1.61 4.81 -1.26 -5.07 118.16 112.70 1whh n LYS 8 Ca 0.00 0.06 -0.25 0.00 -0.87 0.00 0.00 58.31 57.26 1whh n LYS 8 Cb 0.00 -0.68 -0.13 0.00 0.02 0.00 0.00 35.03 34.24 1whh n LYS 8 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 1whh s SER 9 N -5.31 2.55 0.03 3.14 0.01 -1.26 -5.06 113.70 107.81 1whh s SER 9 Ca -0.09 -0.63 -0.19 0.00 1.31 0.00 0.00 55.95 56.35 1whh s SER 9 Cb 0.01 -0.17 -0.16 0.00 0.21 0.00 0.00 66.02 65.91 1whh s SER 9 CO 0.13 0.10 1.27 1.55 0.41 0.00 0.00 173.24 176.70 1whh h PRO 10 N 4.36 0.42 -6.28 12.44 0.13 -1.97 -3.44 132.00 137.67 1whh h PRO 10 Ca -0.45 -0.28 -0.56 0.00 -0.87 0.00 0.00 66.00 63.84 1whh h PRO 10 Cb 1.17 0.04 -0.03 0.00 0.13 0.00 0.00 31.00 32.31 1whh h PRO 10 CO 0.41 0.89 0.63 -1.54 -0.23 0.00 0.00 178.00 178.16 1whh s SER 11 N -6.37 7.16 -0.04 1.44 1.04 -1.26 -5.03 113.70 110.64 1whh s SER 11 Ca -0.14 1.65 0.03 0.00 0.48 0.00 0.00 55.95 57.97 1whh s SER 11 Cb 0.05 -2.56 0.00 0.00 0.10 0.00 0.00 66.02 63.62 1whh s SER 11 CO 0.78 -0.51 -0.13 -0.44 0.98 0.00 0.00 173.24 173.92 1whh s SER 12 N 1.26 1.72 -1.23 7.02 0.01 -1.26 -5.07 113.70 116.16 1whh s SER 12 Ca 0.51 -0.28 -0.20 0.00 1.31 0.00 0.00 55.95 57.29 1whh s SER 12 Cb -0.21 -0.54 0.00 0.00 0.21 0.00 0.00 66.02 65.49 1whh s SER 12 CO 0.19 0.10 1.81 -2.16 0.41 0.00 0.00 173.24 173.59 1whh s PRO 13 N 0.22 3.31 0.01 12.44 0.04 -1.26 -4.60 135.00 145.16 1whh s PRO 13 Ca -0.06 -1.56 -0.01 0.00 0.04 0.00 0.00 61.00 59.42 1whh s PRO 13 Cb -0.11 -5.39 0.00 0.00 0.04 0.00 0.00 34.50 29.04 1whh s PRO 13 CO 0.02 -3.00 0.01 0.45 0.04 0.00 0.00 177.00 174.52 1whh n SER 14 N 11.06 -9.28 -1.52 6.66 2.88 -1.26 -5.00 113.62 117.17 1whh n SER 14 Ca 0.46 1.87 0.03 0.00 -1.33 0.00 0.00 58.87 59.91 1whh n SER 14 Cb 0.46 -5.27 0.02 0.00 -0.75 0.00 0.00 64.21 58.67 1whh n SER 14 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1whh n LEU 15 N 1.86 0.90 0.00 2.46 4.77 -1.26 -4.96 117.00 120.77 1whh n LEU 15 Ca -0.02 -2.04 0.00 0.00 -0.03 0.00 0.00 56.01 53.93 1whh n LEU 15 Cb 0.03 0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.14 1whh n LEU 15 CO 0.02 0.57 0.00 0.61 -1.33 0.00 0.00 177.39 177.26 1whh n GLY 16 N 0.43 1.52 3.62 -0.72 0.00 -1.26 -4.64 105.19 104.14 1whh n GLY 16 Ca 0.04 -0.21 -0.43 0.00 0.00 0.00 0.00 46.02 45.42 1whh n GLY 16 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1whh s SER 17 N -2.23 6.74 -0.00 1.61 0.15 -1.26 -4.75 113.70 113.95 1whh s SER 17 Ca 0.00 0.74 -0.00 0.00 0.70 0.00 0.00 55.95 57.39 1whh s SER 17 Cb 0.00 -2.55 -0.00 0.00 -1.71 0.00 0.00 66.02 61.76 1whh s SER 17 CO 0.00 -1.11 -0.00 -0.11 1.20 0.00 0.00 173.24 173.22 1whh n LEU 18 N 7.50 1.62 -4.56 3.45 7.94 -1.26 -4.93 117.00 126.77 1whh n LEU 18 Ca 0.12 0.00 -0.41 0.00 -1.11 0.00 0.00 56.01 54.61 1whh n LEU 18 Cb 0.48 -0.01 -0.03 0.00 0.53 0.00 0.00 43.42 44.39 1whh n LEU 18 CO 0.67 0.27 1.37 -1.10 -1.11 0.00 0.00 177.39 177.49 1whh s GLN 19 N -2.01 3.45 -0.23 1.96 1.11 -1.26 -4.97 119.66 117.71 1whh s GLN 19 Ca -0.00 -0.83 -0.07 0.00 0.01 0.00 0.00 55.36 54.47 1whh s GLN 19 Cb 0.00 -4.95 -0.03 0.00 -1.01 0.00 0.00 33.01 27.02 1whh s GLN 19 CO 0.01 -2.18 0.06 1.14 0.01 0.00 0.00 175.29 174.32 1whh s GLN 20 N 5.21 3.70 -0.93 2.91 -2.07 -1.26 -4.97 119.66 122.25 1whh s GLN 20 Ca 0.42 -0.46 -0.03 0.00 -1.82 0.00 0.00 55.36 53.47 1whh s GLN 20 Cb -0.03 -3.27 0.23 0.00 -1.09 0.00 0.00 33.01 28.85 1whh s GLN 20 CO -0.02 -0.09 0.84 1.03 -1.32 0.00 0.00 175.29 175.73 1whh s ARG 21 N 1.33 3.43 -0.24 9.60 0.52 -1.26 -4.99 118.95 127.34 1whh s ARG 21 Ca 0.05 -3.28 -0.13 0.00 -0.52 0.00 0.00 55.73 51.85 1whh s ARG 21 Cb -0.15 -4.05 0.07 0.00 0.52 0.00 0.00 34.95 31.34 1whh s ARG 21 CO 0.03 -1.26 0.59 -2.00 0.02 0.00 0.00 175.30 172.68 1whh s GLU 22 N -1.34 0.59 -0.29 3.54 2.12 -1.26 -5.16 118.70 116.89 1whh s GLU 22 Ca 0.28 1.08 -0.26 0.00 0.36 0.00 0.00 54.97 56.44 1whh s GLU 22 Cb -0.08 0.11 0.17 0.00 0.26 0.00 0.00 34.13 34.60 1whh s GLU 22 CO -0.12 -0.16 1.31 0.20 -0.54 0.00 0.00 175.26 175.95 1whh s GLY 23 N 1.62 0.17 0.16 -1.50 0.00 -1.26 -5.15 107.32 101.37 1whh s GLY 23 Ca -0.10 3.17 -0.30 0.00 0.00 0.00 0.00 44.72 47.50 1whh s GLY 23 CO -0.17 1.79 1.19 0.00 0.00 0.00 0.00 173.10 175.91 1whh s ALA 24 N -0.07 3.43 -0.07 3.20 0.00 -1.26 -4.96 121.76 122.03 1whh s ALA 24 Ca 0.06 0.93 -0.24 0.00 0.00 0.00 0.00 51.96 52.71 1whh s ALA 24 Cb -0.04 -3.42 -0.29 0.00 0.00 0.00 0.00 23.12 19.37 1whh s ALA 24 CO -0.12 -0.37 0.89 -0.22 0.00 0.00 0.00 175.76 175.94 1whh h LYS 25 N 5.53 0.22 0.00 0.00 1.63 -1.96 -3.48 116.57 118.50 1whh h LYS 25 Ca -0.44 -0.35 -0.42 0.00 -0.85 0.00 0.00 60.65 58.59 1whh h LYS 25 Cb 1.21 0.13 -0.11 0.00 -0.60 0.00 0.00 32.23 32.86 1whh h LYS 25 CO 0.76 1.15 -0.38 0.00 -3.45 0.00 0.00 179.45 177.53 1whh n ALA 26 N -2.64 0.46 -3.31 5.00 0.00 -1.26 -4.84 120.51 113.91 1whh n ALA 26 Ca -0.12 -1.81 -0.05 0.00 0.00 0.00 0.00 53.44 51.46 1whh n ALA 26 Cb 0.70 1.46 -0.02 0.00 0.00 0.00 0.00 19.45 21.60 1whh n ALA 26 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1whh n GLU 27 N -0.60 0.14 -2.53 0.00 1.02 -1.26 -5.11 120.64 112.30 1whh n GLU 27 Ca 0.06 -0.84 -0.43 0.00 -0.02 0.00 0.00 57.16 55.93 1whh n GLU 27 Cb 0.58 0.73 -0.02 0.00 -0.02 0.00 0.00 31.44 32.71 1whh n GLU 27 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1whh s VAL 28 N -2.42 4.18 0.00 2.62 1.01 -1.26 -3.75 120.40 120.77 1whh s VAL 28 Ca 0.10 1.25 0.00 0.00 0.00 0.00 0.00 61.98 63.33 1whh s VAL 28 Cb 0.00 -4.44 0.00 0.00 0.00 0.00 0.00 36.38 31.94 1whh s VAL 28 CO 0.07 -0.81 0.00 0.61 0.00 0.00 0.00 175.10 174.97 1whh n GLY 29 N 4.68 0.91 3.24 4.51 0.00 -0.94 -5.03 105.19 112.56 1whh n GLY 29 Ca 0.13 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.03 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 -1.64 -0.40 0.41 1.61 1.01 -1.25 -4.99 116.67 111.41 1whh s ASP 30 Ca 0.00 0.75 -0.27 0.00 0.71 0.00 0.00 52.55 53.74 1whh s ASP 30 Cb 0.00 0.72 -0.10 0.00 1.01 0.00 0.00 42.92 44.55 1whh s ASP 30 CO 0.00 -0.15 1.48 -1.10 0.21 0.00 0.00 175.17 175.61 1whh s GLN 31 N 0.57 3.93 0.35 8.23 -0.21 -1.26 -3.01 119.66 128.27 1whh s GLN 31 Ca -0.03 2.55 0.00 0.00 0.02 0.00 0.00 55.36 57.90 1whh s GLN 31 Cb -0.05 -2.85 -0.00 0.00 1.00 0.00 0.00 33.01 31.12 1whh s GLN 31 CO -0.03 -0.67 0.45 0.14 -2.12 0.00 0.00 175.29 173.06 1whh s VAL 32 N -1.15 0.00 -0.18 1.09 -7.23 0.11 -2.56 120.40 110.47 1whh s VAL 32 Ca 0.56 -1.67 -0.05 0.00 -1.81 0.00 0.00 61.98 59.01 1whh s VAL 32 Cb -0.46 -2.65 0.07 0.00 0.56 0.00 0.00 36.38 33.90 1whh s VAL 32 CO 0.62 0.00 0.14 -0.22 -0.31 0.00 0.00 175.10 175.33 1whh s LEU 33 N -3.28 0.16 -0.12 1.32 2.96 0.11 -2.01 118.68 117.82 1whh s LEU 33 Ca 0.33 -0.46 -0.30 0.00 -0.22 0.00 0.00 54.13 53.48 1whh s LEU 33 Cb -0.00 0.01 -0.02 0.00 0.50 0.00 0.00 46.19 46.68 1whh s LEU 33 CO 0.23 -0.34 1.12 -0.69 -1.32 0.00 0.00 176.35 175.35 1whh s VAL 34 N 2.21 4.51 -1.71 1.68 1.01 0.42 -1.06 120.40 127.46 1whh s VAL 34 Ca 0.04 1.81 0.00 0.00 0.00 0.00 0.00 61.98 63.83 1whh s VAL 34 Cb -0.16 -4.16 0.00 0.00 0.00 0.00 0.00 36.38 32.06 1whh s VAL 34 CO -0.11 -0.05 0.00 0.00 0.00 0.00 0.00 175.10 174.94 1whh n ALA 35 N 5.56 -0.54 -2.36 5.51 0.00 -0.81 -1.41 120.51 126.47 1whh n ALA 35 Ca 0.11 0.20 -0.18 0.00 0.00 0.00 0.00 53.44 53.57 1whh n ALA 35 Cb 0.47 -1.96 -0.01 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 -0.75 -0.36 1.08 0.00 0.00 -1.21 -4.74 105.19 99.21 1whh n GLY 36 Ca -0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 -2.90 0.00 -1.74 1.61 6.02 -0.50 -5.04 117.38 114.84 1whh n GLN 37 Ca -0.21 0.00 -0.39 0.00 -0.01 0.00 0.00 57.00 56.39 1whh n GLN 37 Cb 0.66 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.89 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 -0.54 2.57 0.09 -1.09 -0.14 -0.82 -4.79 119.74 115.02 1whh s LYS 38 Ca 0.00 1.34 -0.27 0.00 -1.36 0.00 0.00 55.97 55.67 1whh s LYS 38 Cb 0.00 -4.45 -0.06 0.00 -1.68 0.00 0.00 37.83 31.64 1whh s LYS 38 CO 0.00 -2.75 0.85 -1.14 -0.76 0.00 0.00 175.35 171.55 1whh s GLN 39 N 7.28 4.60 0.17 1.68 0.74 -1.26 -0.44 119.66 132.44 1whh s GLN 39 Ca 0.89 1.25 -0.11 0.00 0.05 0.00 0.00 55.36 57.43 1whh s GLN 39 Cb -0.20 -3.36 0.04 0.00 1.10 0.00 0.00 33.01 30.60 1whh s GLN 39 CO 0.27 0.29 0.56 0.41 -0.55 0.00 0.00 175.29 176.28 1whh n GLY 40 N 2.22 1.10 3.12 2.59 0.00 -0.85 -4.37 105.19 108.99 1whh n GLY 40 Ca -0.01 -1.10 -0.25 0.00 0.00 0.00 0.00 46.02 44.66 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 -2.35 1.29 0.09 -0.61 1.01 -1.26 0.03 121.20 119.41 1whh s ILE 41 Ca 0.12 -0.66 -0.31 0.00 0.00 0.00 0.00 60.65 59.80 1whh s ILE 41 Cb -0.02 -1.10 -0.10 0.00 0.01 0.00 0.00 42.46 41.24 1whh s ILE 41 CO 0.05 0.37 1.89 0.52 0.00 0.00 0.00 174.94 177.77 1whh n VAL 42 N 3.00 0.51 -0.05 2.92 0.31 -1.16 -2.61 118.33 121.25 1whh n VAL 42 Ca -0.17 -0.09 -0.06 0.00 -0.01 0.00 0.00 64.34 64.01 1whh n VAL 42 Cb 0.54 -2.18 -0.06 0.00 -0.91 0.00 0.00 33.84 31.22 1whh n VAL 42 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 1whh n ARG 43 N 6.29 1.65 -3.55 5.55 5.12 -1.13 -2.20 116.66 128.39 1whh n ARG 43 Ca 0.19 0.02 -0.22 0.00 -1.93 0.00 0.00 57.85 55.91 1whh n ARG 43 Cb 0.38 -1.23 -0.15 0.00 -1.16 0.00 0.00 32.46 30.31 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 -2.22 -0.06 -0.25 -1.55 2.19 -1.18 -4.93 117.98 109.99 1whh s PHE 44 Ca -0.09 -0.01 -0.07 0.00 0.33 0.00 0.00 56.93 57.10 1whh s PHE 44 Cb 0.03 -0.51 -0.02 0.00 -1.31 0.00 0.00 43.02 41.21 1whh s PHE 44 CO 0.32 -0.55 0.05 -0.47 1.83 0.00 0.00 175.22 176.40 1whh s TYR 45 N 2.24 3.06 0.00 10.12 5.04 -1.26 0.10 117.35 136.65 1whh s TYR 45 Ca 0.05 -0.57 0.00 0.00 -2.44 0.00 0.00 57.07 54.10 1whh s TYR 45 Cb -0.16 -2.21 0.00 0.00 0.35 0.00 0.00 41.96 39.94 1whh s TYR 45 CO -0.10 -0.42 0.00 0.41 -1.34 0.00 0.00 175.55 174.10 1whh n GLY 46 N 4.89 -0.56 3.83 8.97 0.00 -1.02 -5.02 105.19 116.29 1whh n GLY 46 Ca -0.16 -1.03 -0.29 0.00 0.00 0.00 0.00 46.02 44.54 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 1.80 0.46 1.61 1.02 -1.26 -2.72 119.74 118.65 1whh s LYS 47 Ca 0.00 0.34 0.02 0.00 0.02 0.00 0.00 55.97 56.35 1whh s LYS 47 Cb 0.00 -1.91 -0.01 0.00 -0.52 0.00 0.00 37.83 35.39 1whh s LYS 47 CO 0.00 -1.75 0.08 0.25 -0.92 0.00 0.00 175.35 173.00 1whh n THR 48 N -3.47 0.00 -0.07 2.17 -2.24 -1.25 -4.94 114.28 104.48 1whh n THR 48 Ca 0.07 -2.42 -0.08 0.00 -2.27 0.00 0.00 64.05 59.36 1whh n THR 48 Cb 0.59 0.69 -0.10 0.00 -2.10 0.00 0.00 70.33 69.40 1whh n THR 48 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1whh n ASP 49 N -1.42 1.86 0.00 3.42 2.03 -1.26 -4.53 116.55 116.66 1whh n ASP 49 Ca -0.13 -0.02 -0.08 0.00 0.52 0.00 0.00 54.79 55.08 1whh n ASP 49 Cb 0.63 0.63 0.09 0.00 -0.72 0.00 0.00 41.12 41.75 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 0.66 -3.73 -0.67 -5.15 -1.98 -3.45 116.94 102.63 1whh h PHE 50 Ca -0.37 -0.21 -0.20 0.00 -0.20 0.00 0.00 57.97 57.00 1whh h PHE 50 Cb 1.79 -0.14 -0.25 0.00 0.22 0.00 0.00 35.95 37.57 1whh h PHE 50 CO 0.00 0.91 -0.66 0.00 -2.00 0.00 0.00 178.31 176.56 1whh s ALA 51 N -4.14 -0.05 1.09 12.09 0.00 -1.26 -5.17 121.76 124.32 1whh s ALA 51 Ca -0.07 -0.14 -0.13 0.00 0.00 0.00 0.00 51.96 51.62 1whh s ALA 51 Cb 0.12 0.02 0.19 0.00 0.00 0.00 0.00 23.12 23.45 1whh s ALA 51 CO 0.83 -0.08 0.85 -0.35 0.00 0.00 0.00 175.76 177.00 1whh n PRO 52 N 2.44 -1.74 -0.13 0.00 -0.04 -1.26 -3.92 135.00 130.34 1whh n PRO 52 Ca -0.17 -1.33 0.02 0.00 -0.04 0.00 0.00 63.50 61.98 1whh n PRO 52 Cb 0.58 -1.06 -0.00 0.00 -0.04 0.00 0.00 33.50 32.98 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 -1.86 -2.08 3.90 0.55 0.00 -1.26 -4.86 105.19 99.58 1whh n GLY 53 Ca 0.11 -1.43 -0.28 0.00 0.00 0.00 0.00 46.02 44.43 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 -0.68 3.53 -0.17 1.61 2.02 -1.26 -4.26 117.35 118.13 1whh s TYR 54 Ca 0.00 0.78 -0.18 0.00 -0.37 0.00 0.00 57.07 57.30 1whh s TYR 54 Cb 0.00 -2.25 0.05 0.00 -0.40 0.00 0.00 41.96 39.36 1whh s TYR 54 CO 0.00 -0.14 0.50 -1.58 -1.57 0.00 0.00 175.55 172.76 1whh s TRP 55 N -2.54 -0.54 -0.25 2.71 0.52 -1.10 -4.75 118.94 112.99 1whh s TRP 55 Ca 0.47 1.29 -0.09 0.00 0.02 0.00 0.00 56.10 57.78 1whh s TRP 55 Cb -0.10 0.19 -0.04 0.00 -1.15 0.00 0.00 33.47 32.37 1whh s TRP 55 CO 0.39 -0.29 0.13 0.71 0.02 0.00 0.00 176.95 177.91 1whh s TYR 56 N 0.12 3.20 -1.30 -1.98 1.51 -1.25 -2.43 117.35 115.21 1whh s TYR 56 Ca -0.01 -0.05 -0.06 0.00 -1.01 0.00 0.00 57.07 55.94 1whh s TYR 56 Cb -0.03 -2.27 0.06 0.00 -0.11 0.00 0.00 41.96 39.61 1whh s TYR 56 CO 0.01 -0.14 2.57 0.41 -1.11 0.00 0.00 175.55 177.29 1whh n GLY 57 N 4.66 4.90 3.74 0.71 0.00 0.29 -3.81 105.19 115.67 1whh n GLY 57 Ca -0.15 -1.90 -0.35 0.00 0.00 0.00 0.00 46.02 43.62 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 -0.46 2.51 -0.31 -0.61 1.01 -1.25 -2.86 121.20 119.24 1whh s ILE 58 Ca 0.58 0.28 0.03 0.00 0.00 0.00 0.00 60.65 61.53 1whh s ILE 58 Cb 0.20 -2.94 0.09 0.00 0.01 0.00 0.00 42.46 39.82 1whh s ILE 58 CO -0.09 -0.11 0.02 -0.70 0.00 0.00 0.00 174.94 174.06 1whh s GLU 59 N -3.69 1.48 0.95 2.79 -6.30 -1.07 -1.89 118.70 110.96 1whh s GLU 59 Ca 0.75 -1.53 -0.11 0.00 -2.50 0.00 0.00 54.97 51.58 1whh s GLU 59 Cb -0.29 -2.86 0.16 0.00 0.00 0.00 0.00 34.13 31.14 1whh s GLU 59 CO 0.40 -0.84 1.11 -0.51 0.02 0.00 0.00 175.26 175.43 1whh s LEU 60 N 1.13 2.35 -0.09 2.70 1.43 -0.48 -4.15 118.68 121.56 1whh s LEU 60 Ca 0.05 1.90 0.12 0.00 -1.03 0.00 0.00 54.13 55.17 1whh s LEU 60 Cb -0.19 -4.22 -0.24 0.00 0.03 0.00 0.00 46.19 41.58 1whh s LEU 60 CO -0.10 -3.14 0.48 -0.67 0.23 0.00 0.00 176.35 173.15 1whh n ASP 61 N -4.24 0.77 -4.92 2.29 2.03 -1.26 -4.81 116.55 106.41 1whh n ASP 61 Ca 0.09 0.29 -0.29 0.00 0.52 0.00 0.00 54.79 55.40 1whh n ASP 61 Cb 0.53 0.13 -0.04 0.00 -0.72 0.00 0.00 41.12 41.02 1whh n ASP 61 CO 0.00 0.00 0.00 -1.10 -1.92 0.00 0.00 177.20 174.18 1whh s GLN 62 N -2.57 3.41 -0.74 -0.67 -0.21 -1.26 -5.04 119.66 112.57 1whh s GLN 62 Ca -0.08 -0.52 -0.26 0.00 0.02 0.00 0.00 55.36 54.52 1whh s GLN 62 Cb 0.07 -2.99 0.01 0.00 1.00 0.00 0.00 33.01 31.10 1whh s GLN 62 CO 0.82 0.57 1.57 -1.25 -2.12 0.00 0.00 175.29 174.88 1whh s PRO 63 N -2.80 2.98 -0.07 2.91 0.04 -1.26 -4.52 135.00 132.28 1whh s PRO 63 Ca 0.34 -0.05 0.03 0.00 0.04 0.00 0.00 61.00 61.36 1whh s PRO 63 Cb -0.12 -4.47 0.08 0.00 0.04 0.00 0.00 34.50 30.03 1whh s PRO 63 CO 0.28 -2.48 0.64 -2.37 0.04 0.00 0.00 177.00 173.11 1whh n THR 64 N 6.87 0.00 -0.98 1.26 5.66 -0.06 -5.02 114.28 122.01 1whh n THR 64 Ca 0.16 -0.20 0.00 0.00 -3.05 0.00 0.00 64.05 60.96 1whh n THR 64 Cb 0.50 0.47 0.00 0.00 -1.55 0.00 0.00 70.33 69.75 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 -0.31 0.63 0.05 1.09 0.00 0.13 -4.95 105.19 101.83 1whh n GLY 65 Ca -0.07 -1.83 -0.05 0.00 0.00 0.00 0.00 46.02 44.07 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 2.06 -4.22 1.61 5.02 -1.14 -4.85 118.16 116.65 1whh n LYS 66 Ca 0.00 0.01 -0.15 0.00 -2.02 0.00 0.00 58.31 56.15 1whh n LYS 66 Cb 0.00 -1.25 -0.09 0.00 -0.02 0.00 0.00 35.03 33.67 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 -2.24 1.33 -0.54 2.13 -3.43 -1.19 -5.02 115.29 106.33 1whh s HIS 67 Ca -0.07 -1.45 -0.00 0.00 -0.80 0.00 0.00 55.06 52.74 1whh s HIS 67 Cb 0.03 -0.56 0.46 0.00 -1.43 0.00 0.00 32.58 31.08 1whh s HIS 67 CO 0.38 -0.76 1.98 -0.25 -2.00 0.00 0.00 174.74 174.09 1whh n ASP 68 N -0.77 6.37 0.00 7.38 9.92 -1.26 -3.10 116.55 135.10 1whh n ASP 68 Ca 0.04 -3.59 0.00 0.00 -0.53 0.00 0.00 54.79 50.71 1whh n ASP 68 Cb 0.64 -0.94 0.00 0.00 -0.64 0.00 0.00 41.12 40.18 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 -0.77 3.04 3.72 0.44 0.00 -1.26 -4.39 105.19 105.98 1whh n GLY 69 Ca 0.56 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.35 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 0.67 4.88 -0.11 1.61 1.04 -1.26 -2.78 113.70 117.75 1whh s SER 70 Ca 0.00 -0.56 -0.05 0.00 0.48 0.00 0.00 55.95 55.82 1whh s SER 70 Cb 0.00 -0.98 0.05 0.00 0.10 0.00 0.00 66.02 65.19 1whh s SER 70 CO 0.00 -0.09 0.24 -0.69 0.98 0.00 0.00 173.24 173.68 1whh s VAL 71 N -2.29 -0.16 -1.87 5.02 1.01 0.29 -4.80 120.40 117.60 1whh s VAL 71 Ca 0.34 0.20 0.00 0.00 0.00 0.00 0.00 61.98 62.51 1whh s VAL 71 Cb -0.06 -0.39 0.00 0.00 0.00 0.00 0.00 36.38 35.93 1whh s VAL 71 CO 0.22 0.08 0.00 0.49 0.00 0.00 0.00 175.10 175.89 1whh n PHE 72 N 4.59 -0.68 0.00 5.22 3.01 -1.26 -1.54 117.46 126.80 1whh n PHE 72 Ca -0.19 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.27 1whh n PHE 72 Cb 0.52 -3.77 0.00 0.00 -0.01 0.00 0.00 39.48 36.22 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 -0.86 2.90 3.63 1.37 0.00 -1.26 -5.01 105.19 105.97 1whh n GLY 73 Ca -0.23 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 -2.35 4.55 0.24 1.61 1.01 -0.59 -5.03 120.40 119.85 1whh s VAL 74 Ca 0.00 1.66 -0.13 0.00 0.00 0.00 0.00 61.98 63.51 1whh s VAL 74 Cb 0.00 -4.38 -0.08 0.00 0.00 0.00 0.00 36.38 31.93 1whh s VAL 74 CO 0.00 -0.44 0.63 -0.60 0.00 0.00 0.00 175.10 174.69 1whh s ARG 75 N 3.54 3.95 0.01 2.72 3.52 -1.26 -0.55 118.95 130.88 1whh s ARG 75 Ca 0.43 0.51 0.00 0.00 -0.13 0.00 0.00 55.73 56.55 1whh s ARG 75 Cb -0.12 -2.66 0.00 0.00 -1.56 0.00 0.00 34.95 30.61 1whh s ARG 75 CO 0.15 0.31 0.00 0.66 -0.81 0.00 0.00 175.30 175.60 1whh n TYR 76 N 0.07 -0.00 -3.93 5.12 4.01 -1.12 -4.96 117.16 116.36 1whh n TYR 76 Ca 0.00 0.00 -0.09 0.00 -0.16 0.00 0.00 57.90 57.65 1whh n TYR 76 Cb 0.52 0.00 -0.08 0.00 -0.31 0.00 0.00 39.34 39.48 1whh n TYR 76 CO 0.00 0.00 0.00 -0.59 -0.46 0.00 0.00 176.86 175.81 1whh s PHE 77 N -2.00 0.30 -0.23 -0.72 -0.71 -1.23 -4.95 117.98 108.44 1whh s PHE 77 Ca 0.00 -0.72 -0.18 0.00 -1.04 0.00 0.00 56.93 54.99 1whh s PHE 77 Cb 0.00 -0.12 -0.03 0.00 -1.21 0.00 0.00 43.02 41.66 1whh s PHE 77 CO 0.00 -0.58 0.52 0.99 -1.34 0.00 0.00 175.22 174.82 1whh s THR 78 N -3.91 5.08 0.06 -4.49 2.01 -1.26 -4.46 115.64 108.67 1whh s THR 78 Ca 0.10 0.93 -0.06 0.00 0.31 0.00 0.00 61.69 62.96 1whh s THR 78 Cb 0.05 -3.84 -0.01 0.00 0.01 0.00 0.00 72.50 68.71 1whh s THR 78 CO -0.07 0.13 0.12 0.00 -0.69 0.00 0.00 174.62 174.10 1whh n ALA 80 N 0.27 -1.84 -1.61 0.00 0.00 -1.26 -4.71 120.51 111.36 1whh n ALA 80 Ca -0.16 -0.84 -0.51 0.00 0.00 0.00 0.00 53.44 51.92 1whh n ALA 80 Cb 0.61 -2.09 -0.06 0.00 0.00 0.00 0.00 19.45 17.91 1whh n ALA 80 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 1whh n PRO 81 N -4.46 1.56 -3.25 0.00 -0.02 -1.26 -2.33 135.00 125.24 1whh n PRO 81 Ca 0.08 0.53 -0.13 0.00 -2.02 0.00 0.00 63.50 61.96 1whh n PRO 81 Cb 0.53 -2.49 0.05 0.00 -0.02 0.00 0.00 33.50 31.57 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 6.99 -1.94 0.00 -0.52 1.74 -1.25 -4.65 116.66 117.03 1whh n ARG 82 Ca 0.30 0.98 0.00 0.00 -0.77 0.00 0.00 57.85 58.36 1whh n ARG 82 Cb 0.24 -5.64 0.00 0.00 -1.02 0.00 0.00 32.46 26.05 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 -2.96 0.00 -2.17 -1.55 8.25 -0.98 -0.69 115.22 115.12 1whh n HIS 83 Ca -0.06 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 56.99 1whh n HIS 83 Cb 0.59 0.07 -0.03 0.00 1.12 0.00 0.00 29.99 31.74 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 -4.16 2.85 -0.15 -1.41 0.00 -1.21 -1.38 107.32 101.86 1whh s GLY 84 Ca 0.00 1.19 -0.04 0.00 0.00 0.00 0.00 44.72 45.87 1whh s GLY 84 CO 0.00 1.92 0.17 -1.34 0.00 0.00 0.00 173.10 173.85 1whh s VAL 85 N -0.81 -0.25 -0.26 1.40 -7.23 -0.79 -2.87 120.40 109.60 1whh s VAL 85 Ca 0.51 0.06 -0.21 0.00 -1.81 0.00 0.00 61.98 60.53 1whh s VAL 85 Cb -0.38 -0.50 -0.02 0.00 0.56 0.00 0.00 36.38 36.04 1whh s VAL 85 CO 0.48 -0.08 0.65 -0.36 -0.31 0.00 0.00 175.10 175.48 1whh s PHE 86 N 2.27 3.28 0.01 2.82 0.08 -1.26 -3.78 117.98 121.40 1whh s PHE 86 Ca 0.04 0.84 0.00 0.00 0.12 0.00 0.00 56.93 57.94 1whh s PHE 86 Cb -0.14 -2.88 -0.01 0.00 -0.57 0.00 0.00 43.02 39.42 1whh s PHE 86 CO -0.09 -0.35 -0.02 0.00 -0.10 0.00 0.00 175.22 174.67 1whh s ALA 87 N 2.56 0.10 0.36 5.36 0.00 -1.25 -4.95 121.76 123.93 1whh s ALA 87 Ca 0.27 -0.25 -0.28 0.00 0.00 0.00 0.00 51.96 51.70 1whh s ALA 87 Cb -0.15 0.04 -0.12 0.00 0.00 0.00 0.00 23.12 22.89 1whh s ALA 87 CO 0.09 -0.05 1.29 -2.30 0.00 0.00 0.00 175.76 174.79 1whh n PRO 88 N 2.49 2.10 -0.20 0.00 -0.02 -1.26 -3.80 135.00 134.31 1whh n PRO 88 Ca -0.17 0.74 -0.01 0.00 -2.02 0.00 0.00 63.50 62.04 1whh n PRO 88 Cb 0.58 -2.34 0.05 0.00 -0.02 0.00 0.00 33.50 31.77 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 2.47 0.36 -0.19 3.55 0.00 -1.89 1.51 119.26 125.07 1whh h ALA 89 Ca -0.46 0.23 0.06 0.00 0.00 0.00 0.00 54.91 54.73 1whh h ALA 89 Cb 1.28 0.48 -0.01 0.00 0.00 0.00 0.00 17.79 19.55 1whh h ALA 89 CO 0.62 -0.45 0.26 0.77 0.00 0.00 0.00 179.25 180.46 1whh h SER 90 N -0.02 0.00 0.78 0.00 0.02 -1.99 0.88 113.55 113.23 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 0.45 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.99 1whh h SER 90 CO -0.62 0.00 -0.74 0.03 -1.14 0.00 0.00 176.83 174.36 1whh h ARG 91 N 0.00 0.00 -5.92 3.45 3.08 0.17 -3.46 114.38 111.69 1whh h ARG 91 Ca 0.09 0.00 -0.65 0.00 0.07 0.00 0.00 59.98 59.49 1whh h ARG 91 Cb 0.62 0.00 -0.09 0.00 0.08 0.00 0.00 29.97 30.58 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 -3.19 4.94 0.18 2.04 1.01 0.31 -1.92 121.20 124.58 1whh s ILE 92 Ca 0.05 -0.29 0.09 0.00 0.00 0.00 0.00 60.65 60.51 1whh s ILE 92 Cb 0.13 -3.26 -0.04 0.00 0.01 0.00 0.00 42.46 39.30 1whh s ILE 92 CO 0.74 0.38 -0.13 -1.10 0.00 0.00 0.00 174.94 174.83 1whh s GLN 93 N -1.68 1.93 -0.08 2.79 -0.21 -0.22 -4.86 119.66 117.32 1whh s GLN 93 Ca 0.23 -1.33 -0.11 0.00 0.02 0.00 0.00 55.36 54.17 1whh s GLN 93 Cb -0.12 -2.09 -0.05 0.00 1.00 0.00 0.00 33.01 31.75 1whh s GLN 93 CO 0.14 0.43 0.26 1.03 -2.12 0.00 0.00 175.29 175.02 1whh s ARG 94 N -2.78 3.74 -0.09 2.91 0.52 -1.26 0.04 118.95 122.03 1whh s ARG 94 Ca 0.24 0.10 0.08 0.00 -0.52 0.00 0.00 55.73 55.63 1whh s ARG 94 Cb -0.09 -3.24 -0.11 0.00 0.52 0.00 0.00 34.95 32.04 1whh s ARG 94 CO 0.14 0.67 0.03 -0.89 0.02 0.00 0.00 175.30 175.26 1whh n ILE 95 N 2.15 0.63 0.23 1.52 5.41 -1.06 -4.56 119.36 123.68 1whh n ILE 95 Ca -0.17 -0.38 0.12 0.00 1.00 0.00 0.00 62.75 63.32 1whh n ILE 95 Cb 0.54 -0.76 0.73 0.00 -0.71 0.00 0.00 39.64 39.43 1whh n ILE 95 CO 0.00 0.00 0.00 1.23 0.00 0.00 0.00 176.55 177.78 1whh h GLY 96 N 1.77 0.00 -7.25 7.39 0.00 -1.90 -3.37 103.07 99.71 1whh h GLY 96 Ca -0.25 0.00 -0.45 0.00 0.00 0.00 0.00 47.33 46.63 1whh h GLY 96 CO 0.01 0.00 1.20 -1.35 0.00 0.00 0.00 176.54 176.40 1whh s SER 97 N -6.62 5.83 0.00 0.19 1.04 -1.26 -4.52 113.70 108.35 1whh s SER 97 Ca -0.05 -1.23 0.00 0.00 0.48 0.00 0.00 55.95 55.15 1whh s SER 97 Cb 0.17 -2.57 0.00 0.00 0.10 0.00 0.00 66.02 63.72 1whh s SER 97 CO 0.64 -2.14 0.00 0.61 0.98 0.00 0.00 173.24 173.33 1whh n GLY 98 N 6.65 -0.18 0.34 7.32 0.00 -1.26 -4.38 105.19 113.69 1whh n GLY 98 Ca 0.38 0.38 0.10 0.00 0.00 0.00 0.00 46.02 46.88 1whh n GLY 98 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1whh h PRO 99 N 0.00 0.76 -0.32 1.61 0.11 -1.92 -3.16 132.00 129.07 1whh h PRO 99 Ca 0.00 -0.05 -0.22 0.00 0.11 0.00 0.00 66.00 65.84 1whh h PRO 99 Cb 0.00 -0.17 -0.39 0.00 0.11 0.00 0.00 31.00 30.55 1whh h PRO 99 CO 0.00 0.50 -1.08 -1.13 -0.21 0.00 0.00 178.00 176.08 1whh n SER 100 N -4.76 1.35 0.08 -2.05 3.41 -1.26 -4.92 113.62 105.47 1whh n SER 100 Ca 0.20 -2.02 0.00 0.00 -0.26 0.00 0.00 58.87 56.79 1whh n SER 100 Cb 0.48 -0.41 0.00 0.00 -0.26 0.00 0.00 64.21 64.02 1whh n SER 100 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1whh n SER 101 N -0.37 0.22 0.00 4.04 7.64 -1.20 -5.29 113.62 118.66 1whh n SER 101 Ca 0.06 0.27 0.00 0.00 1.01 0.00 0.00 58.87 60.21 1whh n SER 101 Cb 0.88 0.10 0.00 0.00 -1.01 0.00 0.00 64.21 64.18 1whh n SER 101 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64