#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 -0.41 -0.05 1.61 1.04 -1.26 -4.95 113.70 109.68 1whh s SER 2 Ca 0.00 1.07 -0.04 0.00 0.48 0.00 0.00 55.95 57.46 1whh s SER 2 Cb 0.00 1.44 0.02 0.00 0.10 0.00 0.00 66.02 67.57 1whh s SER 2 CO 0.00 -0.23 0.09 -1.20 0.98 0.00 0.00 173.24 172.88 1whh n SER 3 N 5.30 -6.36 0.00 7.02 7.64 -1.26 -4.64 113.62 121.32 1whh n SER 3 Ca -0.10 1.67 0.00 0.00 1.01 0.00 0.00 58.87 61.45 1whh n SER 3 Cb 0.50 -5.18 0.00 0.00 -1.01 0.00 0.00 64.21 58.51 1whh n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whh n GLY 4 N 1.77 2.00 3.79 0.23 0.00 -1.26 -5.04 105.19 106.68 1whh n GLY 4 Ca -0.15 -0.69 -0.34 0.00 0.00 0.00 0.00 46.02 44.84 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 -0.11 6.17 -0.10 1.61 0.15 -1.26 -4.99 113.70 115.17 1whh s SER 5 Ca 0.00 2.01 -0.23 0.00 0.70 0.00 0.00 55.95 58.43 1whh s SER 5 Cb 0.00 -2.57 -0.20 0.00 -1.71 0.00 0.00 66.02 61.55 1whh s SER 5 CO 0.00 -0.90 0.78 -1.28 1.20 0.00 0.00 173.24 173.04 1whh h SER 6 N 1.49 -0.04 -3.78 5.45 0.87 -1.90 -3.40 113.55 112.24 1whh h SER 6 Ca -0.50 -0.65 0.00 0.00 -1.23 0.00 0.00 61.79 59.42 1whh h SER 6 Cb 1.23 0.01 0.00 0.00 -0.44 0.00 0.00 62.40 63.20 1whh h SER 6 CO 0.58 0.71 -0.51 0.61 -0.53 0.00 0.00 176.83 177.70 1whh n GLY 7 N 1.18 -4.55 2.92 5.77 0.00 -1.26 -4.50 105.19 104.75 1whh n GLY 7 Ca -0.08 -0.44 -0.22 0.00 0.00 0.00 0.00 46.02 45.28 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 1.00 -4.46 -2.79 1.61 4.81 -1.26 -4.83 118.16 112.24 1whh n LYS 8 Ca 0.00 0.91 0.02 0.00 -0.87 0.00 0.00 58.31 58.37 1whh n LYS 8 Cb 0.00 -5.72 0.01 0.00 0.02 0.00 0.00 35.03 29.33 1whh n LYS 8 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 1whh s SER 9 N -2.64 -0.35 -0.23 3.14 1.04 -1.26 -5.13 113.70 108.27 1whh s SER 9 Ca 0.26 -0.17 -0.38 0.00 0.48 0.00 0.00 55.95 56.15 1whh s SER 9 Cb -0.12 0.47 -0.14 0.00 0.10 0.00 0.00 66.02 66.34 1whh s SER 9 CO 0.32 -0.04 1.86 -2.65 0.98 0.00 0.00 173.24 173.71 1whh n PRO 10 N 3.76 1.47 -3.66 4.02 -0.02 -1.26 -4.74 135.00 134.57 1whh n PRO 10 Ca 0.06 0.52 -0.07 0.00 -2.02 0.00 0.00 63.50 61.99 1whh n PRO 10 Cb 0.63 -2.33 -0.09 0.00 -0.02 0.00 0.00 33.50 31.70 1whh n PRO 10 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 1whh s SER 11 N 4.27 -0.50 0.24 2.55 1.04 -1.26 -5.13 113.70 114.91 1whh s SER 11 Ca 0.98 1.11 -0.16 0.00 0.48 0.00 0.00 55.95 58.37 1whh s SER 11 Cb -0.92 1.41 -0.08 0.00 0.10 0.00 0.00 66.02 66.53 1whh s SER 11 CO 0.59 -0.22 0.66 -0.44 0.98 0.00 0.00 173.24 174.81 1whh s SER 12 N 2.38 6.86 -1.09 7.02 0.01 -1.26 -4.88 113.70 122.74 1whh s SER 12 Ca -0.04 1.23 -0.09 0.00 1.31 0.00 0.00 55.95 58.35 1whh s SER 12 Cb -0.11 -2.35 -0.07 0.00 0.21 0.00 0.00 66.02 63.71 1whh s SER 12 CO -0.14 -0.04 2.28 -0.81 0.41 0.00 0.00 173.24 174.94 1whh n PRO 13 N 0.29 2.42 -2.70 12.44 -0.04 -1.26 -4.28 135.00 141.87 1whh n PRO 13 Ca -0.01 -1.73 -0.05 0.00 -0.04 0.00 0.00 63.50 61.67 1whh n PRO 13 Cb 0.52 -2.63 0.06 0.00 -0.04 0.00 0.00 33.50 31.41 1whh n PRO 13 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1whh n SER 14 N 4.54 -1.96 0.00 3.54 7.64 -1.26 -4.81 113.62 121.31 1whh n SER 14 Ca 0.53 -2.20 0.00 0.00 1.01 0.00 0.00 58.87 58.22 1whh n SER 14 Cb 0.20 1.13 0.00 0.00 -1.01 0.00 0.00 64.21 64.52 1whh n SER 14 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 1whh n LEU 15 N 1.83 0.00 -2.60 -3.43 7.94 -1.26 -4.99 117.00 114.48 1whh n LEU 15 Ca 0.06 0.00 -0.01 0.00 -1.11 0.00 0.00 56.01 54.96 1whh n LEU 15 Cb 0.66 0.25 0.07 0.00 0.53 0.00 0.00 43.42 44.94 1whh n LEU 15 CO -0.07 -0.25 0.25 0.61 -1.11 0.00 0.00 177.39 176.81 1whh n GLY 16 N -1.47 1.77 3.28 -3.96 0.00 -1.26 -5.00 105.19 98.55 1whh n GLY 16 Ca 0.00 -0.67 0.13 0.00 0.00 0.00 0.00 46.02 45.47 1whh n GLY 16 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1whh n SER 17 N -0.84 -7.53 0.00 1.61 2.88 -1.26 -4.93 113.62 103.55 1whh n SER 17 Ca -0.04 1.01 0.00 0.00 -1.33 0.00 0.00 58.87 58.52 1whh n SER 17 Cb 0.85 -2.85 0.00 0.00 -0.75 0.00 0.00 64.21 61.46 1whh n SER 17 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1whh n LEU 18 N 0.00 0.15 0.14 2.46 -0.00 -1.25 -4.89 117.00 113.60 1whh n LEU 18 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.02 1whh n LEU 18 Cb 0.43 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.85 1whh n LEU 18 CO 0.01 -0.27 0.00 1.67 -0.00 0.00 0.00 177.39 178.80 1whh n GLN 19 N -2.31 0.00 0.01 1.47 7.27 -1.26 -5.05 117.38 117.51 1whh n GLN 19 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 1whh n GLN 19 Cb 0.08 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.73 1whh n GLN 19 CO 0.00 0.00 0.00 1.04 0.07 0.00 0.00 177.06 178.17 1whh n GLN 20 N -3.24 0.00 -2.31 3.69 6.02 -1.26 -5.03 117.38 115.24 1whh n GLN 20 Ca 0.00 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.56 1whh n GLN 20 Cb 0.00 -0.32 -0.02 0.00 1.02 0.00 0.00 30.24 30.92 1whh n GLN 20 CO 0.00 0.00 0.00 0.50 -1.01 0.00 0.00 177.06 176.55 1whh s ARG 21 N -2.00 4.24 0.61 -1.09 3.52 -1.26 -5.02 118.95 117.96 1whh s ARG 21 Ca 0.00 1.82 -0.05 0.00 -0.13 0.00 0.00 55.73 57.37 1whh s ARG 21 Cb 0.00 -3.76 0.03 0.00 -1.56 0.00 0.00 34.95 29.66 1whh s ARG 21 CO 0.00 -0.69 0.91 -1.83 -0.81 0.00 0.00 175.30 172.87 1whh s GLU 22 N 3.33 2.62 -0.44 5.12 -1.05 -1.26 -3.94 118.70 123.08 1whh s GLU 22 Ca 0.60 -0.24 0.04 0.00 -0.15 0.00 0.00 54.97 55.22 1whh s GLU 22 Cb -0.26 -2.29 0.63 0.00 -0.44 0.00 0.00 34.13 31.77 1whh s GLU 22 CO 0.20 -0.86 1.86 0.41 0.95 0.00 0.00 175.26 177.82 1whh n GLY 23 N -2.63 4.68 3.58 -3.83 0.00 -1.26 -4.93 105.19 100.79 1whh n GLY 23 Ca 0.06 -1.21 -0.41 0.00 0.00 0.00 0.00 46.02 44.46 1whh n GLY 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1whh s ALA 24 N -3.33 3.52 0.12 4.61 0.00 -1.26 -4.80 121.76 120.61 1whh s ALA 24 Ca 0.56 -0.90 -0.13 0.00 0.00 0.00 0.00 51.96 51.49 1whh s ALA 24 Cb 0.47 -2.92 -0.07 0.00 0.00 0.00 0.00 23.12 20.61 1whh s ALA 24 CO 0.08 -1.00 1.44 0.87 0.00 0.00 0.00 175.76 177.16 1whh h LYS 25 N 8.31 0.81 -4.48 0.00 6.56 -1.92 -3.47 116.57 122.38 1whh h LYS 25 Ca -0.29 -0.43 -0.36 0.00 -1.06 0.00 0.00 60.65 58.51 1whh h LYS 25 Cb 1.14 0.02 -0.11 0.00 -0.57 0.00 0.00 32.23 32.71 1whh h LYS 25 CO 0.73 1.07 -0.34 0.00 -2.06 0.00 0.00 179.45 178.84 1whh s ALA 26 N -4.36 1.25 0.30 3.86 0.00 -1.26 -4.79 121.76 116.76 1whh s ALA 26 Ca -0.12 -1.76 0.01 0.00 0.00 0.00 0.00 51.96 50.09 1whh s ALA 26 Cb 0.10 1.31 -0.00 0.00 0.00 0.00 0.00 23.12 24.52 1whh s ALA 26 CO 0.85 -0.73 0.36 0.39 0.00 0.00 0.00 175.76 176.64 1whh n GLU 27 N -0.57 0.52 -2.43 0.00 1.02 -1.26 -5.12 120.64 112.80 1whh n GLU 27 Ca 0.04 -2.59 -0.43 0.00 -0.02 0.00 0.00 57.16 54.16 1whh n GLU 27 Cb 0.62 2.35 -0.02 0.00 -0.02 0.00 0.00 31.44 34.37 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 -2.91 4.20 0.00 2.62 1.01 -1.26 -3.52 120.40 120.54 1whh s VAL 28 Ca 0.28 1.39 0.00 0.00 0.00 0.00 0.00 61.98 63.66 1whh s VAL 28 Cb 0.00 -4.12 0.00 0.00 0.00 0.00 0.00 36.38 32.26 1whh s VAL 28 CO 0.20 -0.37 0.00 0.61 0.00 0.00 0.00 175.10 175.55 1whh n GLY 29 N 4.07 1.33 3.12 4.51 0.00 -1.15 -5.05 105.19 112.04 1whh n GLY 29 Ca 0.14 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.06 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 0.06 -0.00 1.61 -1.08 -1.23 -5.02 116.67 109.00 1whh s ASP 30 Ca 0.00 -0.30 -0.30 0.00 -0.52 0.00 0.00 52.55 51.43 1whh s ASP 30 Cb 0.00 0.22 -0.05 0.00 -1.46 0.00 0.00 42.92 41.63 1whh s ASP 30 CO 0.00 -0.43 1.33 -1.10 0.52 0.00 0.00 175.17 175.50 1whh s GLN 31 N -1.81 4.31 0.39 4.34 1.11 -1.26 -3.27 119.66 123.47 1whh s GLN 31 Ca -0.11 1.88 0.04 0.00 0.01 0.00 0.00 55.36 57.17 1whh s GLN 31 Cb -0.05 -3.54 -0.04 0.00 -1.01 0.00 0.00 33.01 28.37 1whh s GLN 31 CO -0.00 -0.51 0.08 0.14 0.01 0.00 0.00 175.29 175.00 1whh s VAL 32 N 2.19 1.00 -0.26 1.09 -7.23 -0.63 -1.23 120.40 115.32 1whh s VAL 32 Ca 0.61 -2.00 -0.03 0.00 -1.81 0.00 0.00 61.98 58.75 1whh s VAL 32 Cb -0.30 -2.53 0.11 0.00 0.56 0.00 0.00 36.38 34.22 1whh s VAL 32 CO 0.26 0.00 0.20 -0.22 -0.31 0.00 0.00 175.10 175.02 1whh s LEU 33 N -3.61 0.16 0.05 1.32 2.96 0.64 -2.49 118.68 117.70 1whh s LEU 33 Ca 0.26 -0.88 -0.31 0.00 -0.22 0.00 0.00 54.13 52.99 1whh s LEU 33 Cb 0.05 0.06 -0.06 0.00 0.50 0.00 0.00 46.19 46.75 1whh s LEU 33 CO 0.13 -0.40 1.27 -0.69 -1.32 0.00 0.00 176.35 175.35 1whh s VAL 34 N 2.23 3.85 -1.73 1.68 1.01 0.30 -0.20 120.40 127.54 1whh s VAL 34 Ca 0.08 1.30 0.00 0.00 0.00 0.00 0.00 61.98 63.36 1whh s VAL 34 Cb -0.15 -3.83 0.00 0.00 0.00 0.00 0.00 36.38 32.39 1whh s VAL 34 CO -0.29 0.07 0.00 0.00 0.00 0.00 0.00 175.10 174.88 1whh n ALA 35 N 4.34 -0.48 -2.58 5.51 0.00 0.16 -1.47 120.51 126.00 1whh n ALA 35 Ca 0.10 0.22 -0.18 0.00 0.00 0.00 0.00 53.44 53.58 1whh n ALA 35 Cb 0.45 -1.89 -0.00 0.00 0.00 0.00 0.00 19.45 18.01 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 -0.65 -0.50 1.83 0.00 0.00 -1.14 -4.71 105.19 100.02 1whh n GLY 36 Ca -0.20 0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 -3.16 0.00 -1.66 1.61 6.02 -0.54 -5.05 117.38 114.60 1whh n GLN 37 Ca -0.18 0.00 -0.40 0.00 -0.01 0.00 0.00 57.00 56.42 1whh n GLN 37 Cb 0.64 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.87 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 -0.91 2.67 -0.01 -1.09 1.02 -0.71 -4.81 119.74 115.90 1whh s LYS 38 Ca 0.00 1.59 -0.25 0.00 0.02 0.00 0.00 55.97 57.34 1whh s LYS 38 Cb 0.00 -4.45 -0.04 0.00 -0.52 0.00 0.00 37.83 32.82 1whh s LYS 38 CO 0.00 -2.63 0.76 -0.65 -0.92 0.00 0.00 175.35 171.91 1whh s GLN 39 N 7.14 4.47 0.01 1.68 -0.21 -1.26 -0.54 119.66 130.96 1whh s GLN 39 Ca 0.95 1.02 -0.00 0.00 0.02 0.00 0.00 55.36 57.34 1whh s GLN 39 Cb -0.24 -3.41 0.00 0.00 1.00 0.00 0.00 33.01 30.36 1whh s GLN 39 CO 0.30 0.15 0.01 0.41 -2.12 0.00 0.00 175.29 174.04 1whh n GLY 40 N 2.77 2.13 3.00 3.09 0.00 -1.04 -4.74 105.19 110.41 1whh n GLY 40 Ca -0.01 -1.07 -0.24 0.00 0.00 0.00 0.00 46.02 44.70 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 -2.91 1.05 0.10 -0.61 1.01 -1.26 -1.61 121.20 116.97 1whh s ILE 41 Ca 0.00 -0.42 -0.32 0.00 0.00 0.00 0.00 60.65 59.91 1whh s ILE 41 Cb -0.00 -0.97 -0.11 0.00 0.01 0.00 0.00 42.46 41.39 1whh s ILE 41 CO 0.00 0.34 1.81 0.52 0.00 0.00 0.00 174.94 177.61 1whh n VAL 42 N 3.87 0.34 -0.06 2.92 0.31 -1.20 -2.83 118.33 121.68 1whh n VAL 42 Ca -0.23 -0.06 -0.07 0.00 -0.01 0.00 0.00 64.34 63.97 1whh n VAL 42 Cb 0.52 -2.01 -0.09 0.00 -0.91 0.00 0.00 33.84 31.34 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 5.47 1.79 -3.50 5.55 5.12 -0.99 -2.91 116.66 127.18 1whh n ARG 43 Ca 0.18 0.01 -0.12 0.00 -1.93 0.00 0.00 57.85 55.99 1whh n ARG 43 Cb 0.35 -1.31 -0.11 0.00 -1.16 0.00 0.00 32.46 30.24 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 -2.29 -0.58 -0.01 -1.55 2.19 -1.16 -4.96 117.98 109.61 1whh s PHE 44 Ca -0.08 0.81 0.04 0.00 0.33 0.00 0.00 56.93 58.02 1whh s PHE 44 Cb 0.04 -0.05 -0.03 0.00 -1.31 0.00 0.00 43.02 41.67 1whh s PHE 44 CO 0.47 -0.57 -0.10 -0.47 1.83 0.00 0.00 175.22 176.38 1whh s TYR 45 N 2.47 2.81 -5.00 10.12 5.04 -1.26 0.93 117.35 132.45 1whh s TYR 45 Ca 0.06 -0.09 0.00 0.00 -2.44 0.00 0.00 57.07 54.61 1whh s TYR 45 Cb -0.14 -1.60 0.00 0.00 0.35 0.00 0.00 41.96 40.56 1whh s TYR 45 CO -0.13 0.31 0.00 0.41 -1.34 0.00 0.00 175.55 174.81 1whh n GLY 46 N 1.80 -0.03 3.81 8.97 0.00 -1.13 -5.02 105.19 113.59 1whh n GLY 46 Ca -0.16 -1.60 -0.38 0.00 0.00 0.00 0.00 46.02 43.88 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 4.27 0.42 1.61 1.02 -1.26 -2.29 119.74 121.51 1whh s LYS 47 Ca 0.00 0.84 0.06 0.00 0.02 0.00 0.00 55.97 56.89 1whh s LYS 47 Cb 0.00 -3.13 0.06 0.00 -0.52 0.00 0.00 37.83 34.24 1whh s LYS 47 CO 0.00 0.55 0.53 0.25 -0.92 0.00 0.00 175.35 175.76 1whh n THR 48 N 1.36 0.00 -0.65 2.17 -2.24 -1.26 -5.00 114.28 108.66 1whh n THR 48 Ca -0.07 -1.46 0.07 0.00 -2.27 0.00 0.00 64.05 60.32 1whh n THR 48 Cb 0.50 -0.54 0.19 0.00 -2.10 0.00 0.00 70.33 68.39 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 -2.37 3.22 -0.02 3.42 2.03 -1.26 -4.57 116.55 117.00 1whh n ASP 49 Ca 0.09 -2.61 -0.03 0.00 0.52 0.00 0.00 54.79 52.77 1whh n ASP 49 Cb 0.45 -0.38 -0.02 0.00 -0.72 0.00 0.00 41.12 40.44 1whh n ASP 49 CO 0.00 0.00 0.00 2.22 -1.92 0.00 0.00 177.20 177.50 1whh n PHE 50 N -0.29 0.00 -3.94 -0.67 1.16 -1.26 -5.06 117.46 107.39 1whh n PHE 50 Ca 0.16 0.00 -0.10 0.00 -1.87 0.00 0.00 57.45 55.64 1whh n PHE 50 Cb 0.65 -0.18 -0.12 0.00 -1.61 0.00 0.00 39.48 38.22 1whh n PHE 50 CO 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 176.76 174.89 1whh s ALA 51 N -2.09 0.06 0.98 1.98 0.00 -1.26 -5.16 121.76 116.26 1whh s ALA 51 Ca -0.05 -0.37 -0.13 0.00 0.00 0.00 0.00 51.96 51.41 1whh s ALA 51 Cb 0.01 0.09 0.18 0.00 0.00 0.00 0.00 23.12 23.41 1whh s ALA 51 CO 0.12 -0.11 1.12 -1.25 0.00 0.00 0.00 175.76 175.64 1whh s PRO 52 N -0.98 0.57 1.21 0.00 0.04 -1.26 -4.23 135.00 130.35 1whh s PRO 52 Ca -0.11 0.33 0.00 0.00 0.04 0.00 0.00 61.00 61.26 1whh s PRO 52 Cb -0.07 -1.77 0.00 0.00 0.04 0.00 0.00 34.50 32.70 1whh s PRO 52 CO -0.01 -2.59 0.00 0.41 0.04 0.00 0.00 177.00 174.85 1whh n GLY 53 N -1.65 -0.82 3.05 0.56 0.00 -1.26 -4.88 105.19 100.18 1whh n GLY 53 Ca 0.07 -1.57 -0.29 0.00 0.00 0.00 0.00 46.02 44.23 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 1.99 0.30 1.61 1.51 -1.26 -4.47 117.35 117.03 1whh s TYR 54 Ca 0.00 -0.97 0.10 0.00 -1.01 0.00 0.00 57.07 55.19 1whh s TYR 54 Cb 0.00 -1.45 -0.05 0.00 -0.11 0.00 0.00 41.96 40.36 1whh s TYR 54 CO 0.00 -0.51 -0.03 -1.58 -1.11 0.00 0.00 175.55 172.33 1whh s TRP 55 N 1.08 2.58 -0.19 2.71 0.52 -0.97 -4.17 118.94 120.50 1whh s TRP 55 Ca -0.05 -0.32 -0.00 0.00 0.02 0.00 0.00 56.10 55.75 1whh s TRP 55 Cb -0.14 -1.28 0.01 0.00 -1.15 0.00 0.00 33.47 30.91 1whh s TRP 55 CO -0.03 0.58 -0.16 0.71 0.02 0.00 0.00 176.95 178.07 1whh s TYR 56 N -2.43 2.83 -1.44 -1.98 1.51 -1.24 -2.84 117.35 111.76 1whh s TYR 56 Ca 0.33 -1.44 -0.09 0.00 -1.01 0.00 0.00 57.07 54.85 1whh s TYR 56 Cb -0.04 -1.97 0.04 0.00 -0.11 0.00 0.00 41.96 39.88 1whh s TYR 56 CO 0.19 -0.73 2.46 0.41 -1.11 0.00 0.00 175.55 176.76 1whh n GLY 57 N 4.66 4.66 3.77 0.71 0.00 0.26 -3.82 105.19 115.44 1whh n GLY 57 Ca -0.20 -1.79 -0.37 0.00 0.00 0.00 0.00 46.02 43.66 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 1.07 3.17 -0.28 -0.61 1.01 -0.89 -2.35 121.20 122.32 1whh s ILE 58 Ca 0.55 0.86 0.00 0.00 0.00 0.00 0.00 60.65 62.06 1whh s ILE 58 Cb 0.16 -3.42 0.05 0.00 0.01 0.00 0.00 42.46 39.26 1whh s ILE 58 CO -0.06 -0.04 -0.04 -0.70 0.00 0.00 0.00 174.94 174.10 1whh s GLU 59 N -2.78 2.34 1.22 2.79 -6.30 -1.13 -0.35 118.70 114.49 1whh s GLU 59 Ca 0.65 -1.31 -0.16 0.00 -2.50 0.00 0.00 54.97 51.65 1whh s GLU 59 Cb -0.27 -3.06 0.30 0.00 0.00 0.00 0.00 34.13 31.09 1whh s GLU 59 CO 0.33 -0.61 1.02 -0.51 0.02 0.00 0.00 175.26 175.51 1whh s LEU 60 N 1.19 0.38 -0.19 2.70 1.43 0.28 -4.23 118.68 120.24 1whh s LEU 60 Ca -0.07 1.18 0.13 0.00 -1.03 0.00 0.00 54.13 54.35 1whh s LEU 60 Cb -0.20 -2.98 -0.23 0.00 0.03 0.00 0.00 46.19 42.81 1whh s LEU 60 CO -0.03 -4.36 0.08 0.47 0.23 0.00 0.00 176.35 172.74 1whh n ASP 61 N -4.99 0.61 -4.44 2.29 9.92 -1.26 -4.87 116.55 113.80 1whh n ASP 61 Ca 0.06 0.03 -0.28 0.00 -0.53 0.00 0.00 54.79 54.06 1whh n ASP 61 Cb 0.57 0.50 -0.12 0.00 -0.64 0.00 0.00 41.12 41.43 1whh n ASP 61 CO 0.00 0.00 0.00 -1.10 0.13 0.00 0.00 177.20 176.23 1whh s GLN 62 N -2.51 1.60 -0.63 -1.24 -1.52 -1.26 -5.05 119.66 109.05 1whh s GLN 62 Ca -0.15 -1.33 -0.27 0.00 -1.95 0.00 0.00 55.36 51.65 1whh s GLN 62 Cb 0.07 -1.97 -0.11 0.00 -0.22 0.00 0.00 33.01 30.78 1whh s GLN 62 CO 0.78 0.45 2.49 -2.30 -0.25 0.00 0.00 175.29 176.46 1whh n PRO 63 N 0.65 0.76 -1.57 2.91 -0.02 -1.26 -4.47 135.00 132.00 1whh n PRO 63 Ca -0.15 -0.01 -0.00 0.00 -2.02 0.00 0.00 63.50 61.31 1whh n PRO 63 Cb 0.54 -2.94 0.02 0.00 -0.02 0.00 0.00 33.50 31.10 1whh n PRO 63 CO 0.00 0.00 0.00 -2.37 1.98 0.00 0.00 175.50 175.11 1whh n THR 64 N 7.87 0.00 0.00 3.45 5.66 0.10 -5.02 114.28 126.35 1whh n THR 64 Ca 0.45 -0.14 0.00 0.00 -3.05 0.00 0.00 64.05 61.31 1whh n THR 64 Cb 0.41 0.53 0.00 0.00 -1.55 0.00 0.00 70.33 69.72 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 -0.21 0.55 1.54 1.09 0.00 0.16 -4.93 105.19 103.40 1whh n GLY 65 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.99 1whh n GLY 65 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1whh n LYS 66 N 0.00 0.00 -4.68 1.61 4.81 -0.80 -4.92 118.16 114.18 1whh n LYS 66 Ca 0.00 0.00 -0.30 0.00 -0.87 0.00 0.00 58.31 57.14 1whh n LYS 66 Cb 0.00 -0.09 -0.08 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 1.17 0.00 0.00 177.40 175.19 1whh s HIS 67 N -1.77 1.90 -0.57 5.64 -3.43 -1.25 -4.96 115.29 110.86 1whh s HIS 67 Ca 0.00 -1.02 0.01 0.00 -0.80 0.00 0.00 55.06 53.25 1whh s HIS 67 Cb 0.00 -1.50 0.55 0.00 -1.43 0.00 0.00 32.58 30.20 1whh s HIS 67 CO 0.00 0.10 1.98 -3.47 -2.00 0.00 0.00 174.74 171.35 1whh n ASP 68 N -1.24 5.86 0.00 7.38 2.03 -1.26 -3.53 116.55 125.79 1whh n ASP 68 Ca -0.14 -3.71 0.00 0.00 0.52 0.00 0.00 54.79 51.46 1whh n ASP 68 Cb 0.66 -0.91 0.00 0.00 -0.72 0.00 0.00 41.12 40.15 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1whh n GLY 69 N -1.03 1.85 3.82 0.27 0.00 -1.26 -4.78 105.19 104.06 1whh n GLY 69 Ca 0.61 -0.63 -0.34 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.07 6.97 -0.09 1.61 1.04 -1.26 -4.20 113.70 117.70 1whh s SER 70 Ca 0.00 1.60 0.01 0.00 0.48 0.00 0.00 55.95 58.04 1whh s SER 70 Cb 0.00 -2.50 0.02 0.00 0.10 0.00 0.00 66.02 63.64 1whh s SER 70 CO 0.00 -0.26 -0.12 -0.69 0.98 0.00 0.00 173.24 173.15 1whh s VAL 71 N -2.01 1.24 -1.88 5.02 1.01 0.13 -4.73 120.40 119.18 1whh s VAL 71 Ca 0.57 -0.49 0.00 0.00 0.00 0.00 0.00 61.98 62.06 1whh s VAL 71 Cb -0.11 -1.16 0.00 0.00 0.00 0.00 0.00 36.38 35.11 1whh s VAL 71 CO 0.16 0.39 0.00 0.49 0.00 0.00 0.00 175.10 176.14 1whh n PHE 72 N 4.23 -0.80 0.00 5.22 3.72 -1.26 -1.47 117.46 127.10 1whh n PHE 72 Ca -0.19 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.21 1whh n PHE 72 Cb 0.51 -3.89 0.00 0.00 -0.94 0.00 0.00 39.48 35.16 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 -0.90 2.90 3.67 1.37 0.00 -1.26 -5.02 105.19 105.95 1whh n GLY 73 Ca -0.24 -0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.35 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 4.75 0.19 1.61 1.01 -0.54 -5.01 120.40 120.02 1whh s VAL 74 Ca 0.00 2.00 -0.15 0.00 0.00 0.00 0.00 61.98 63.83 1whh s VAL 74 Cb 0.00 -4.29 -0.07 0.00 0.00 0.00 0.00 36.38 32.01 1whh s VAL 74 CO 0.00 -0.07 0.60 -0.60 0.00 0.00 0.00 175.10 175.03 1whh s ARG 75 N 2.52 4.01 -0.01 2.72 3.52 -1.26 0.19 118.95 130.64 1whh s ARG 75 Ca 0.45 0.55 -0.00 0.00 -0.13 0.00 0.00 55.73 56.60 1whh s ARG 75 Cb -0.17 -2.82 -0.00 0.00 -1.56 0.00 0.00 34.95 30.40 1whh s ARG 75 CO 0.12 0.40 -0.01 0.66 -0.81 0.00 0.00 175.30 175.66 1whh n TYR 76 N 0.50 0.00 -3.98 5.12 4.02 -1.26 -4.95 117.16 116.61 1whh n TYR 76 Ca -0.03 0.00 -0.09 0.00 -0.01 0.00 0.00 57.90 57.77 1whh n TYR 76 Cb 0.52 -0.04 -0.04 0.00 -0.02 0.00 0.00 39.34 39.76 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 -2.02 0.36 -0.25 -0.72 -0.71 -1.26 -4.90 117.98 108.48 1whh s PHE 77 Ca -0.01 -0.74 -0.13 0.00 -1.04 0.00 0.00 56.93 55.00 1whh s PHE 77 Cb 0.01 0.26 -0.04 0.00 -1.21 0.00 0.00 43.02 42.03 1whh s PHE 77 CO 0.02 -1.07 0.29 0.95 -1.34 0.00 0.00 175.22 174.07 1whh s THR 78 N -3.80 5.25 0.31 -4.49 -4.23 -1.26 -4.57 115.64 102.85 1whh s THR 78 Ca 0.22 0.43 0.01 0.00 -1.18 0.00 0.00 61.69 61.17 1whh s THR 78 Cb -0.01 -3.62 -0.02 0.00 1.34 0.00 0.00 72.50 70.18 1whh s THR 78 CO 0.10 0.24 0.34 0.00 -0.54 0.00 0.00 174.62 174.77 1whh s ALA 80 N -3.46 3.62 -0.26 0.00 0.00 -1.26 -4.86 121.76 115.54 1whh s ALA 80 Ca 0.35 -1.13 -0.35 0.00 0.00 0.00 0.00 51.96 50.84 1whh s ALA 80 Cb 0.02 -2.28 -0.11 0.00 0.00 0.00 0.00 23.12 20.75 1whh s ALA 80 CO 0.21 -0.87 2.07 -2.30 0.00 0.00 0.00 175.76 174.87 1whh n PRO 81 N -2.50 1.44 -3.27 0.00 -0.02 -1.26 -1.75 135.00 127.65 1whh n PRO 81 Ca 0.07 0.45 -0.15 0.00 -2.02 0.00 0.00 63.50 61.85 1whh n PRO 81 Cb 0.59 -2.55 0.08 0.00 -0.02 0.00 0.00 33.50 31.60 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 7.56 -4.74 0.00 -0.52 5.12 -1.23 -4.58 116.66 118.27 1whh n ARG 82 Ca 0.34 0.80 0.00 0.00 -1.93 0.00 0.00 57.85 57.06 1whh n ARG 82 Cb 0.26 -5.62 0.00 0.00 -1.16 0.00 0.00 32.46 25.93 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 -3.64 0.00 -1.45 -1.55 8.25 -0.71 0.40 115.22 116.52 1whh n HIS 83 Ca -0.20 0.00 -0.34 0.00 -0.26 0.00 0.00 57.72 56.92 1whh n HIS 83 Cb 0.64 0.01 0.09 0.00 1.12 0.00 0.00 29.99 31.85 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 -4.20 2.27 -0.24 -1.41 0.00 -1.25 -0.55 107.32 101.94 1whh s GLY 84 Ca 0.00 0.80 -0.12 0.00 0.00 0.00 0.00 44.72 45.40 1whh s GLY 84 CO 0.00 1.20 0.56 -1.34 0.00 0.00 0.00 173.10 173.52 1whh s VAL 85 N -2.09 -0.24 -0.39 1.40 -7.23 0.53 -1.91 120.40 110.46 1whh s VAL 85 Ca 0.72 0.05 -0.04 0.00 -1.81 0.00 0.00 61.98 60.91 1whh s VAL 85 Cb -0.27 -0.83 0.10 0.00 0.56 0.00 0.00 36.38 35.93 1whh s VAL 85 CO 0.45 0.02 0.18 -0.36 -0.31 0.00 0.00 175.10 175.09 1whh s PHE 86 N 1.87 3.51 0.06 2.82 0.08 -1.25 -2.10 117.98 122.97 1whh s PHE 86 Ca -0.08 -2.22 0.08 0.00 0.12 0.00 0.00 56.93 54.83 1whh s PHE 86 Cb -0.08 -3.03 -0.03 0.00 -0.57 0.00 0.00 43.02 39.31 1whh s PHE 86 CO -0.17 -0.93 -0.23 0.00 -0.10 0.00 0.00 175.22 173.79 1whh s ALA 87 N 1.19 1.93 0.42 5.36 0.00 -1.25 -4.88 121.76 124.53 1whh s ALA 87 Ca 0.06 -1.17 -0.26 0.00 0.00 0.00 0.00 51.96 50.59 1whh s ALA 87 Cb -0.22 -0.36 -0.10 0.00 0.00 0.00 0.00 23.12 22.43 1whh s ALA 87 CO -0.03 0.44 1.36 -2.30 0.00 0.00 0.00 175.76 175.22 1whh n PRO 88 N 1.65 2.16 -0.18 0.00 -0.02 -1.26 -3.68 135.00 133.68 1whh n PRO 88 Ca -0.17 0.77 -0.03 0.00 -2.02 0.00 0.00 63.50 62.04 1whh n PRO 88 Cb 0.53 -2.50 0.03 0.00 -0.02 0.00 0.00 33.50 31.55 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 2.33 0.22 -0.17 3.55 0.00 -1.89 1.42 119.26 124.72 1whh h ALA 89 Ca -0.49 0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.67 1whh h ALA 89 Cb 1.28 0.54 -0.01 0.00 0.00 0.00 0.00 17.79 19.60 1whh h ALA 89 CO 0.61 -0.52 0.24 1.03 0.00 0.00 0.00 179.25 180.61 1whh h SER 90 N -0.08 0.00 0.72 0.00 0.87 -1.94 0.87 113.55 113.99 1whh h SER 90 Ca 0.25 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.81 1whh h SER 90 Cb 0.47 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.43 1whh h SER 90 CO -0.60 0.00 -0.69 0.54 -0.53 0.00 0.00 176.83 175.55 1whh n ARG 91 N -3.59 0.25 -4.21 2.24 1.74 0.46 -4.90 116.66 108.65 1whh n ARG 91 Ca 0.01 0.05 -0.25 0.00 -0.77 0.00 0.00 57.85 56.89 1whh n ARG 91 Cb 0.35 -1.64 -0.07 0.00 -1.02 0.00 0.00 32.46 30.08 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 -3.15 3.77 0.49 0.55 1.01 0.30 -0.66 121.20 123.51 1whh s ILE 92 Ca 0.06 -1.49 0.02 0.00 0.00 0.00 0.00 60.65 59.24 1whh s ILE 92 Cb 0.14 -2.93 -0.01 0.00 0.01 0.00 0.00 42.46 39.67 1whh s ILE 92 CO 0.73 -0.18 0.06 -1.10 0.00 0.00 0.00 174.94 174.46 1whh s GLN 93 N -3.15 2.14 0.01 2.79 -0.21 0.72 -4.83 119.66 117.13 1whh s GLN 93 Ca 0.29 -2.37 0.06 0.00 0.02 0.00 0.00 55.36 53.36 1whh s GLN 93 Cb -0.09 -1.11 -0.02 0.00 1.00 0.00 0.00 33.01 32.79 1whh s GLN 93 CO 0.20 -0.47 -0.18 0.50 -2.12 0.00 0.00 175.29 173.21 1whh s ARG 94 N -3.80 1.38 -0.12 2.91 3.52 -1.26 -0.26 118.95 121.31 1whh s ARG 94 Ca 0.09 -0.75 0.15 0.00 -0.13 0.00 0.00 55.73 55.08 1whh s ARG 94 Cb 0.00 -1.39 0.30 0.00 -1.56 0.00 0.00 34.95 32.30 1whh s ARG 94 CO 0.06 0.37 1.15 -0.89 -0.81 0.00 0.00 175.30 175.18 1whh n ILE 95 N 2.30 1.54 -3.52 4.11 5.41 -0.37 -4.90 119.36 123.94 1whh n ILE 95 Ca -0.16 -2.11 -0.22 0.00 1.00 0.00 0.00 62.75 61.26 1whh n ILE 95 Cb 0.54 -0.02 -0.01 0.00 -0.71 0.00 0.00 39.64 39.44 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 -2.63 1.37 -1.13 7.39 0.00 -1.25 -4.88 107.32 106.20 1whh s GLY 96 Ca 0.29 -1.12 -0.17 0.00 0.00 0.00 0.00 44.72 43.72 1whh s GLY 96 CO -0.02 -1.06 1.42 -0.56 0.00 0.00 0.00 173.10 172.88 1whh s SER 97 N -4.07 6.82 0.00 1.64 0.01 -1.26 -4.76 113.70 112.08 1whh s SER 97 Ca 0.40 -2.39 0.00 0.00 1.31 0.00 0.00 55.95 55.27 1whh s SER 97 Cb -0.09 -2.46 0.00 0.00 0.21 0.00 0.00 66.02 63.67 1whh s SER 97 CO 0.33 -1.04 0.00 0.61 0.41 0.00 0.00 173.24 173.56 1whh n GLY 98 N 5.18 -0.14 3.50 3.44 0.00 -1.26 -4.94 105.19 110.97 1whh n GLY 98 Ca 0.35 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.95 1whh n GLY 98 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1whh n PRO 99 N -1.30 0.86 0.00 1.61 -0.02 -1.26 -4.19 135.00 130.69 1whh n PRO 99 Ca 0.00 0.12 0.00 0.00 -2.02 0.00 0.00 63.50 61.60 1whh n PRO 99 Cb 0.00 -2.65 0.00 0.00 -0.02 0.00 0.00 33.50 30.83 1whh n PRO 99 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 1whh n SER 100 N 12.40 0.00 -2.96 2.55 3.41 -1.26 -5.03 113.62 122.73 1whh n SER 100 Ca 0.45 0.00 -0.22 0.00 -0.26 0.00 0.00 58.87 58.84 1whh n SER 100 Cb 0.31 0.15 0.04 0.00 -0.26 0.00 0.00 64.21 64.46 1whh n SER 100 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1whh n SER 101 N -1.71 -6.02 0.00 4.04 2.88 -1.26 -5.32 113.62 106.23 1whh n SER 101 Ca 0.00 -0.30 0.00 0.00 -1.33 0.00 0.00 58.87 57.24 1whh n SER 101 Cb 0.00 -4.82 0.00 0.00 -0.75 0.00 0.00 64.21 58.64 1whh n SER 101 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42