#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 -0.31 -0.00 1.61 0.15 -1.26 -5.08 113.70 108.81 1whh s SER 2 Ca 0.00 -0.49 -0.00 0.00 0.70 0.00 0.00 55.95 56.16 1whh s SER 2 Cb 0.00 0.67 -0.00 0.00 -1.71 0.00 0.00 66.02 64.98 1whh s SER 2 CO 0.00 -1.21 -0.00 -0.24 1.20 0.00 0.00 173.24 172.99 1whh n SER 3 N -0.42 3.05 0.00 5.45 2.88 -1.26 -5.16 113.62 118.17 1whh n SER 3 Ca -0.07 -0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.47 1whh n SER 3 Cb 0.61 -0.01 0.00 0.00 -0.75 0.00 0.00 64.21 64.06 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 3.37 0.14 0.20 0.46 0.00 -1.26 -4.99 105.19 103.10 1whh n GLY 4 Ca -0.01 -1.52 -0.10 0.00 0.00 0.00 0.00 46.02 44.40 1whh n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whh n SER 5 N 0.72 2.48 -3.04 1.61 7.64 -1.26 -5.09 113.62 116.68 1whh n SER 5 Ca 0.00 -0.01 -0.16 0.00 1.01 0.00 0.00 58.87 59.71 1whh n SER 5 Cb 0.00 -0.25 -0.05 0.00 -1.01 0.00 0.00 64.21 62.90 1whh n SER 5 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1whh n SER 6 N -3.06 -1.00 0.00 6.43 7.64 -1.26 -4.46 113.62 117.90 1whh n SER 6 Ca -0.24 -2.97 0.00 0.00 1.01 0.00 0.00 58.87 56.68 1whh n SER 6 Cb 0.73 2.04 0.00 0.00 -1.01 0.00 0.00 64.21 65.97 1whh n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whh n GLY 7 N -0.58 1.27 3.72 0.23 0.00 -1.26 -5.13 105.19 103.43 1whh n GLY 7 Ca 0.04 0.33 -0.38 0.00 0.00 0.00 0.00 46.02 46.01 1whh n GLY 7 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1whh s LYS 8 N 3.38 4.34 -0.37 1.61 2.20 -1.26 -4.59 119.74 125.06 1whh s LYS 8 Ca 0.00 0.51 -0.08 0.00 -0.36 0.00 0.00 55.97 56.04 1whh s LYS 8 Cb 0.00 -3.43 0.01 0.00 -1.51 0.00 0.00 37.83 32.90 1whh s LYS 8 CO 0.00 0.16 0.31 0.45 -0.36 0.00 0.00 175.35 175.91 1whh n SER 9 N 3.62 -8.00 -4.53 1.43 2.88 -1.26 -4.92 113.62 102.84 1whh n SER 9 Ca -0.06 0.97 -0.37 0.00 -1.33 0.00 0.00 58.87 58.08 1whh n SER 9 Cb 0.52 -5.35 0.06 0.00 -0.75 0.00 0.00 64.21 58.69 1whh n SER 9 CO 0.00 0.00 0.00 -2.65 -1.23 0.00 0.00 175.04 171.16 1whh n PRO 10 N 0.19 0.54 0.15 -1.46 -0.02 -1.26 -4.95 135.00 128.19 1whh n PRO 10 Ca 0.06 0.22 0.00 0.00 -2.02 0.00 0.00 63.50 61.77 1whh n PRO 10 Cb 0.24 -1.97 0.00 0.00 -0.02 0.00 0.00 33.50 31.75 1whh n PRO 10 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1whh n SER 11 N -0.53 -0.46 -2.71 2.55 7.64 -1.26 -5.05 113.62 113.80 1whh n SER 11 Ca 0.12 0.51 -0.07 0.00 1.01 0.00 0.00 58.87 60.44 1whh n SER 11 Cb 0.49 0.65 0.09 0.00 -1.01 0.00 0.00 64.21 64.43 1whh n SER 11 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1whh n SER 12 N -3.45 -2.08 -0.13 6.43 2.88 -1.26 -5.03 113.62 110.99 1whh n SER 12 Ca 0.00 -2.96 -0.04 0.00 -1.33 0.00 0.00 58.87 54.54 1whh n SER 12 Cb 0.00 1.59 0.03 0.00 -0.75 0.00 0.00 64.21 65.08 1whh n SER 12 CO 0.00 0.00 0.00 -0.65 -1.23 0.00 0.00 175.04 173.16 1whh h PRO 13 N 3.03 0.08 -6.34 -1.46 0.11 -1.97 -3.42 132.00 122.03 1whh h PRO 13 Ca -0.18 -0.00 -0.62 0.00 0.11 0.00 0.00 66.00 65.31 1whh h PRO 13 Cb 1.13 -0.02 -0.11 0.00 0.11 0.00 0.00 31.00 32.11 1whh h PRO 13 CO 0.10 0.05 -0.66 -1.12 -0.21 0.00 0.00 178.00 176.17 1whh s SER 14 N -5.24 4.89 -0.46 -2.05 0.01 -1.26 -4.97 113.70 104.62 1whh s SER 14 Ca -0.14 -0.30 0.06 0.00 1.31 0.00 0.00 55.95 56.88 1whh s SER 14 Cb 0.15 -1.10 0.22 0.00 0.21 0.00 0.00 66.02 65.50 1whh s SER 14 CO 0.71 0.12 0.67 -0.11 0.41 0.00 0.00 173.24 175.04 1whh n LEU 15 N 0.12 -1.87 0.00 2.44 7.94 -1.26 -5.10 117.00 119.27 1whh n LEU 15 Ca -0.10 -3.74 0.00 0.00 -1.11 0.00 0.00 56.01 51.06 1whh n LEU 15 Cb 0.54 0.72 0.00 0.00 0.53 0.00 0.00 43.42 45.21 1whh n LEU 15 CO 0.39 1.98 0.00 0.61 -1.11 0.00 0.00 177.39 179.26 1whh n GLY 16 N 2.09 2.62 1.43 -3.96 0.00 -1.26 -4.18 105.19 101.92 1whh n GLY 16 Ca 0.18 0.04 -0.00 0.00 0.00 0.00 0.00 46.02 46.23 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 10.07 -0.20 0.02 1.61 2.88 -1.26 -5.05 113.62 121.68 1whh n SER 17 Ca 0.00 -0.99 0.00 0.00 -1.33 0.00 0.00 58.87 56.55 1whh n SER 17 Cb 0.00 0.09 0.00 0.00 -0.75 0.00 0.00 64.21 63.55 1whh n SER 17 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1whh n LEU 18 N -0.18 0.08 0.00 2.46 4.77 -1.26 -5.15 117.00 117.72 1whh n LEU 18 Ca -0.03 0.08 0.16 0.00 -0.03 0.00 0.00 56.01 56.19 1whh n LEU 18 Cb 0.50 0.02 -0.04 0.00 -2.33 0.00 0.00 43.42 41.57 1whh n LEU 18 CO -0.02 -0.56 -0.22 0.00 -1.33 0.00 0.00 177.39 175.26 1whh n GLN 19 N -2.72 -2.39 -3.60 3.23 3.00 -1.26 -4.90 117.38 108.74 1whh n GLN 19 Ca 0.00 1.57 -0.12 0.00 -0.01 0.00 0.00 57.00 58.44 1whh n GLN 19 Cb 0.00 -2.91 -0.11 0.00 0.00 0.00 0.00 30.24 27.22 1whh n GLN 19 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.06 176.41 1whh s GLN 20 N -1.82 0.23 0.19 -1.09 -0.21 -1.26 -5.16 119.66 110.53 1whh s GLN 20 Ca 0.00 0.74 0.07 0.00 0.02 0.00 0.00 55.36 56.19 1whh s GLN 20 Cb 0.00 -0.11 -0.05 0.00 1.00 0.00 0.00 33.01 33.85 1whh s GLN 20 CO 0.00 -0.36 -0.14 1.03 -2.12 0.00 0.00 175.29 173.70 1whh s ARG 21 N 2.48 1.26 -1.54 2.91 3.00 -1.26 -4.77 118.95 121.03 1whh s ARG 21 Ca 0.03 -1.54 -0.05 0.00 0.00 0.00 0.00 55.73 54.16 1whh s ARG 21 Cb -0.13 -1.03 0.01 0.00 0.00 0.00 0.00 34.95 33.80 1whh s ARG 21 CO -0.11 0.17 0.65 0.39 0.00 0.00 0.00 175.30 176.40 1whh n GLU 22 N -0.29 -5.14 0.00 3.54 -0.58 -1.26 -4.54 120.64 112.38 1whh n GLU 22 Ca -0.09 0.91 0.00 0.00 -0.42 0.00 0.00 57.16 57.56 1whh n GLU 22 Cb 0.60 -5.78 0.00 0.00 -0.57 0.00 0.00 31.44 25.69 1whh n GLU 22 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1whh n GLY 23 N -1.57 1.67 2.86 0.62 0.00 -1.26 -4.99 105.19 102.53 1whh n GLY 23 Ca -0.11 -0.51 -0.08 0.00 0.00 0.00 0.00 46.02 45.32 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 9.64 -3.00 0.05 4.61 0.00 -1.26 -4.95 120.51 125.60 1whh n ALA 24 Ca 0.00 1.16 -0.22 0.00 0.00 0.00 0.00 53.44 54.37 1whh n ALA 24 Cb 0.00 -3.75 -0.15 0.00 0.00 0.00 0.00 19.45 15.55 1whh n ALA 24 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1whh h LYS 25 N 1.97 0.36 -5.81 0.00 6.56 -1.94 -3.48 116.57 114.23 1whh h LYS 25 Ca -0.01 -0.61 -0.61 0.00 -1.06 0.00 0.00 60.65 58.36 1whh h LYS 25 Cb 1.00 0.23 -0.12 0.00 -0.57 0.00 0.00 32.23 32.77 1whh h LYS 25 CO 0.20 1.29 -0.60 0.00 -2.06 0.00 0.00 179.45 178.28 1whh s ALA 26 N -2.57 3.20 0.18 3.86 0.00 -1.26 -4.89 121.76 120.27 1whh s ALA 26 Ca -0.18 -2.18 0.01 0.00 0.00 0.00 0.00 51.96 49.61 1whh s ALA 26 Cb 0.06 -0.05 0.01 0.00 0.00 0.00 0.00 23.12 23.14 1whh s ALA 26 CO 0.83 -0.06 0.06 0.39 0.00 0.00 0.00 175.76 176.99 1whh n GLU 27 N -0.97 1.41 -2.56 0.00 1.02 -1.26 -5.06 120.64 113.22 1whh n GLU 27 Ca -0.04 -1.22 -0.41 0.00 -0.02 0.00 0.00 57.16 55.47 1whh n GLU 27 Cb 0.65 0.24 -0.03 0.00 -0.02 0.00 0.00 31.44 32.28 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 -1.29 3.77 0.00 2.62 1.01 -1.26 -3.32 120.40 121.92 1whh s VAL 28 Ca 0.05 0.20 0.00 0.00 0.00 0.00 0.00 61.98 62.23 1whh s VAL 28 Cb -0.00 -4.94 0.00 0.00 0.00 0.00 0.00 36.38 31.44 1whh s VAL 28 CO 0.03 -1.86 0.00 0.61 0.00 0.00 0.00 175.10 173.88 1whh n GLY 29 N 5.63 1.99 3.30 4.51 0.00 0.28 -4.95 105.19 115.95 1whh n GLY 29 Ca 0.08 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.83 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 2.78 0.23 1.61 -1.08 -1.21 -4.86 116.67 112.14 1whh s ASP 30 Ca 0.00 -0.59 -0.31 0.00 -0.52 0.00 0.00 52.55 51.13 1whh s ASP 30 Cb 0.00 -0.22 -0.12 0.00 -1.46 0.00 0.00 42.92 41.12 1whh s ASP 30 CO 0.00 0.18 1.67 -1.10 0.52 0.00 0.00 175.17 176.44 1whh s GLN 31 N -1.40 4.13 0.23 4.34 -0.21 -1.26 -2.28 119.66 123.22 1whh s GLN 31 Ca 0.09 2.57 0.00 0.00 0.02 0.00 0.00 55.36 58.05 1whh s GLN 31 Cb -0.09 -3.07 -0.04 0.00 1.00 0.00 0.00 33.01 30.81 1whh s GLN 31 CO 0.03 -0.70 0.17 0.14 -2.12 0.00 0.00 175.29 172.80 1whh s VAL 32 N 0.84 0.00 -0.19 1.09 -7.23 0.18 -2.17 120.40 112.91 1whh s VAL 32 Ca 0.71 -1.98 -0.03 0.00 -1.81 0.00 0.00 61.98 58.87 1whh s VAL 32 Cb -0.49 -2.50 0.06 0.00 0.56 0.00 0.00 36.38 34.02 1whh s VAL 32 CO 0.36 0.00 0.03 -0.22 -0.31 0.00 0.00 175.10 174.96 1whh s LEU 33 N -3.20 1.21 -0.19 1.32 2.96 -0.47 -1.10 118.68 119.22 1whh s LEU 33 Ca 0.39 -0.80 -0.29 0.00 -0.22 0.00 0.00 54.13 53.21 1whh s LEU 33 Cb 0.06 -0.61 -0.00 0.00 0.50 0.00 0.00 46.19 46.13 1whh s LEU 33 CO 0.15 -0.30 1.13 -0.69 -1.32 0.00 0.00 176.35 175.33 1whh s VAL 34 N 1.84 4.51 -1.76 1.68 1.01 0.44 -0.48 120.40 127.64 1whh s VAL 34 Ca -0.01 1.82 0.00 0.00 0.00 0.00 0.00 61.98 63.80 1whh s VAL 34 Cb -0.17 -4.18 0.00 0.00 0.00 0.00 0.00 36.38 32.03 1whh s VAL 34 CO -0.08 -0.15 0.00 0.00 0.00 0.00 0.00 175.10 174.87 1whh n ALA 35 N 6.34 -0.55 -2.59 5.51 0.00 -0.48 -1.55 120.51 127.18 1whh n ALA 35 Ca 0.13 0.20 -0.19 0.00 0.00 0.00 0.00 53.44 53.58 1whh n ALA 35 Cb 0.46 -2.02 -0.00 0.00 0.00 0.00 0.00 19.45 17.89 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 -0.79 -0.50 1.35 0.00 0.00 -1.21 -4.76 105.19 99.27 1whh n GLY 36 Ca -0.22 0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.83 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 -3.19 0.00 -1.98 1.61 6.02 -0.60 -5.04 117.38 114.20 1whh n GLN 37 Ca -0.18 0.00 -0.40 0.00 -0.01 0.00 0.00 57.00 56.41 1whh n GLN 37 Cb 0.64 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.88 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 -0.67 2.89 0.07 -1.09 1.02 -0.91 -4.82 119.74 116.23 1whh s LYS 38 Ca 0.00 1.03 -0.24 0.00 0.02 0.00 0.00 55.97 56.78 1whh s LYS 38 Cb 0.00 -4.32 -0.06 0.00 -0.52 0.00 0.00 37.83 32.93 1whh s LYS 38 CO 0.00 -2.40 0.74 -1.14 -0.92 0.00 0.00 175.35 171.63 1whh s GLN 39 N 6.54 4.47 0.00 1.68 -0.44 -1.26 -0.42 119.66 130.23 1whh s GLN 39 Ca 0.75 1.03 0.00 0.00 -2.50 0.00 0.00 55.36 54.64 1whh s GLN 39 Cb -0.17 -3.33 0.00 0.00 -1.64 0.00 0.00 33.01 27.87 1whh s GLN 39 CO 0.27 0.37 0.00 0.41 0.50 0.00 0.00 175.29 176.84 1whh n GLY 40 N 2.19 2.17 3.06 2.59 0.00 -0.25 -4.71 105.19 110.23 1whh n GLY 40 Ca -0.04 -0.81 -0.21 0.00 0.00 0.00 0.00 46.02 44.96 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 -2.77 0.91 0.00 -0.61 1.01 -1.26 0.47 121.20 118.95 1whh s ILE 41 Ca 0.00 -0.48 -0.30 0.00 0.00 0.00 0.00 60.65 59.86 1whh s ILE 41 Cb 0.00 -0.76 -0.06 0.00 0.01 0.00 0.00 42.46 41.65 1whh s ILE 41 CO 0.00 0.26 1.48 -0.69 0.00 0.00 0.00 174.94 175.99 1whh s VAL 42 N -0.22 3.57 -0.16 2.92 1.01 -0.96 -2.13 120.40 124.43 1whh s VAL 42 Ca 0.04 0.94 0.10 0.00 0.00 0.00 0.00 61.98 63.05 1whh s VAL 42 Cb -0.05 -3.60 -0.17 0.00 0.00 0.00 0.00 36.38 32.56 1whh s VAL 42 CO -0.00 -0.01 -0.01 0.54 0.00 0.00 0.00 175.10 175.62 1whh n ARG 43 N 5.67 1.32 -3.64 2.72 5.12 -0.98 0.10 116.66 126.97 1whh n ARG 43 Ca 0.14 0.02 -0.18 0.00 -1.93 0.00 0.00 57.85 55.91 1whh n ARG 43 Cb 0.43 -1.37 -0.16 0.00 -1.16 0.00 0.00 32.46 30.20 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 -2.36 -0.14 -0.24 -1.55 2.19 -1.21 -4.81 117.98 109.86 1whh s PHE 44 Ca -0.12 0.47 -0.03 0.00 0.33 0.00 0.00 56.93 57.58 1whh s PHE 44 Cb 0.05 -0.32 0.01 0.00 -1.31 0.00 0.00 43.02 41.44 1whh s PHE 44 CO 0.56 -0.32 -0.04 -0.47 1.83 0.00 0.00 175.22 176.77 1whh s TYR 45 N 2.28 3.00 0.00 10.12 5.04 -1.26 0.69 117.35 137.22 1whh s TYR 45 Ca 0.04 -1.18 0.00 0.00 -2.44 0.00 0.00 57.07 53.49 1whh s TYR 45 Cb -0.13 -2.10 0.00 0.00 0.35 0.00 0.00 41.96 40.09 1whh s TYR 45 CO -0.06 -0.62 0.00 0.41 -1.34 0.00 0.00 175.55 173.93 1whh n GLY 46 N 4.76 0.88 3.76 8.97 0.00 -1.19 -5.05 105.19 117.32 1whh n GLY 46 Ca -0.17 -0.93 -0.37 0.00 0.00 0.00 0.00 46.02 44.55 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 3.37 0.43 1.61 1.02 -1.26 -3.15 119.74 119.76 1whh s LYS 47 Ca 0.00 1.83 0.07 0.00 0.02 0.00 0.00 55.97 57.89 1whh s LYS 47 Cb 0.00 -2.17 -0.02 0.00 -0.52 0.00 0.00 37.83 35.11 1whh s LYS 47 CO 0.00 -0.89 0.33 0.95 -0.92 0.00 0.00 175.35 174.82 1whh s THR 48 N -1.56 2.46 -0.18 2.17 -4.23 -1.25 -4.95 115.64 108.10 1whh s THR 48 Ca 0.70 -1.46 0.15 0.00 -1.18 0.00 0.00 61.69 59.91 1whh s THR 48 Cb -0.30 -2.92 -0.24 0.00 1.34 0.00 0.00 72.50 70.38 1whh s THR 48 CO 0.35 0.00 0.14 -0.67 -0.54 0.00 0.00 174.62 173.90 1whh n ASP 49 N -1.48 0.36 0.11 3.99 2.03 -1.26 -4.30 116.55 115.99 1whh n ASP 49 Ca 0.02 0.06 0.00 0.00 0.52 0.00 0.00 54.79 55.39 1whh n ASP 49 Cb 0.63 0.67 0.31 0.00 -0.72 0.00 0.00 41.12 42.01 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 0.26 -3.20 -0.67 -5.15 -1.97 -3.45 116.94 102.77 1whh h PHE 50 Ca -0.51 -0.05 -0.11 0.00 -0.20 0.00 0.00 57.97 57.10 1whh h PHE 50 Cb 2.18 -0.07 -0.19 0.00 0.22 0.00 0.00 35.95 38.09 1whh h PHE 50 CO 0.00 0.49 -0.30 0.00 -2.00 0.00 0.00 178.31 176.50 1whh s ALA 51 N -4.45 -0.67 1.00 12.09 0.00 -1.26 -5.18 121.76 123.29 1whh s ALA 51 Ca -0.05 0.14 0.00 0.00 0.00 0.00 0.00 51.96 52.05 1whh s ALA 51 Cb 0.14 0.16 0.00 0.00 0.00 0.00 0.00 23.12 23.43 1whh s ALA 51 CO 0.75 -0.30 0.00 -0.35 0.00 0.00 0.00 175.76 175.86 1whh n PRO 52 N 1.05 -0.53 -0.69 0.00 -0.04 -1.26 -3.91 135.00 129.61 1whh n PRO 52 Ca -0.21 0.00 0.09 0.00 -0.04 0.00 0.00 63.50 63.35 1whh n PRO 52 Cb 0.57 0.00 -0.02 0.00 -0.04 0.00 0.00 33.50 34.01 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 2.67 -1.72 3.55 0.55 0.00 -1.26 -4.74 105.19 104.24 1whh n GLY 53 Ca 0.00 -1.20 -0.34 0.00 0.00 0.00 0.00 46.02 44.48 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 -1.23 3.13 0.47 1.61 2.02 -1.26 -4.06 117.35 118.03 1whh s TYR 54 Ca 0.00 -0.16 0.05 0.00 -0.37 0.00 0.00 57.07 56.59 1whh s TYR 54 Cb 0.00 -2.03 -0.03 0.00 -0.40 0.00 0.00 41.96 39.50 1whh s TYR 54 CO 0.00 0.01 0.13 -1.58 -1.57 0.00 0.00 175.55 172.55 1whh s TRP 55 N 0.48 2.17 -0.13 2.71 0.52 -1.19 -4.10 118.94 119.41 1whh s TRP 55 Ca -0.00 -0.77 0.01 0.00 0.02 0.00 0.00 56.10 55.36 1whh s TRP 55 Cb -0.13 -1.81 0.02 0.00 -1.15 0.00 0.00 33.47 30.40 1whh s TRP 55 CO 0.02 0.12 -0.14 0.71 0.02 0.00 0.00 176.95 177.69 1whh s TYR 56 N -2.74 2.03 -1.54 -1.98 1.51 -1.21 -3.13 117.35 110.29 1whh s TYR 56 Ca 0.27 -1.07 -0.10 0.00 -1.01 0.00 0.00 57.07 55.16 1whh s TYR 56 Cb 0.03 -1.50 -0.02 0.00 -0.11 0.00 0.00 41.96 40.36 1whh s TYR 56 CO 0.15 -0.59 2.71 0.41 -1.11 0.00 0.00 175.55 177.12 1whh n GLY 57 N 4.62 4.46 3.77 0.71 0.00 0.22 -3.70 105.19 115.27 1whh n GLY 57 Ca -0.17 -1.63 -0.41 0.00 0.00 0.00 0.00 46.02 43.81 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 1.70 2.91 -0.29 -0.61 1.01 -1.15 -2.31 121.20 122.45 1whh s ILE 58 Ca 0.62 0.91 -0.04 0.00 0.00 0.00 0.00 60.65 62.14 1whh s ILE 58 Cb 0.17 -3.58 0.03 0.00 0.01 0.00 0.00 42.46 39.10 1whh s ILE 58 CO -0.07 0.21 0.03 -0.70 0.00 0.00 0.00 174.94 174.41 1whh s GLU 59 N -1.63 2.74 1.13 2.79 -6.30 -0.91 -0.25 118.70 116.28 1whh s GLU 59 Ca 0.48 -1.07 -0.18 0.00 -2.50 0.00 0.00 54.97 51.70 1whh s GLU 59 Cb -0.38 -3.25 0.26 0.00 0.00 0.00 0.00 34.13 30.76 1whh s GLU 59 CO 0.50 -0.53 1.16 -0.51 0.02 0.00 0.00 175.26 175.90 1whh s LEU 60 N 1.37 1.27 -0.21 2.70 1.43 0.94 -4.04 118.68 122.14 1whh s LEU 60 Ca -0.01 0.57 0.14 0.00 -1.03 0.00 0.00 54.13 53.79 1whh s LEU 60 Cb -0.18 -2.41 -0.23 0.00 0.03 0.00 0.00 46.19 43.40 1whh s LEU 60 CO -0.00 -3.69 -0.00 0.47 0.23 0.00 0.00 176.35 173.36 1whh n ASP 61 N -4.46 0.56 -4.78 2.29 8.00 -1.26 -4.85 116.55 112.05 1whh n ASP 61 Ca 0.13 -0.03 -0.26 0.00 0.71 0.00 0.00 54.79 55.34 1whh n ASP 61 Cb 0.59 0.66 -0.06 0.00 -0.02 0.00 0.00 41.12 42.30 1whh n ASP 61 CO 0.00 0.00 0.00 -1.10 -0.39 0.00 0.00 177.20 175.71 1whh s GLN 62 N -2.49 2.81 -0.86 -1.24 -1.52 -1.26 -5.01 119.66 110.10 1whh s GLN 62 Ca -0.16 -0.93 -0.18 0.00 -1.95 0.00 0.00 55.36 52.14 1whh s GLN 62 Cb 0.07 -2.59 -0.12 0.00 -0.22 0.00 0.00 33.01 30.15 1whh s GLN 62 CO 0.76 0.47 1.99 -0.35 -0.25 0.00 0.00 175.29 177.91 1whh n PRO 63 N -0.38 1.73 -1.48 2.91 -0.04 -1.26 -4.28 135.00 132.21 1whh n PRO 63 Ca -0.08 -1.84 0.03 0.00 -0.04 0.00 0.00 63.50 61.57 1whh n PRO 63 Cb 0.55 -2.86 0.06 0.00 -0.04 0.00 0.00 33.50 31.21 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 5.58 0.57 0.00 0.52 -2.24 -0.05 -4.92 114.28 113.74 1whh n THR 64 Ca 0.49 -1.65 0.00 0.00 -2.27 0.00 0.00 64.05 60.62 1whh n THR 64 Cb 0.35 0.76 0.00 0.00 -2.10 0.00 0.00 70.33 69.34 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 0.08 1.52 0.82 3.38 0.00 0.11 -4.97 105.19 106.14 1whh n GLY 65 Ca 0.09 -1.56 0.00 0.00 0.00 0.00 0.00 46.02 44.55 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 -4.47 1.61 4.01 -1.14 -4.89 118.16 113.28 1whh n LYS 66 Ca 0.00 0.00 -0.22 0.00 -0.51 0.00 0.00 58.31 57.58 1whh n LYS 66 Cb 0.00 -0.50 -0.11 0.00 -0.51 0.00 0.00 35.03 33.92 1whh n LYS 66 CO 0.00 0.00 0.00 -3.38 -1.11 0.00 0.00 177.40 172.91 1whh s HIS 67 N -1.82 2.03 -0.55 2.13 -3.43 -1.15 -4.85 115.29 107.66 1whh s HIS 67 Ca 0.00 -0.92 0.00 0.00 -0.80 0.00 0.00 55.06 53.34 1whh s HIS 67 Cb 0.00 -1.34 0.49 0.00 -1.43 0.00 0.00 32.58 30.30 1whh s HIS 67 CO 0.00 0.07 1.97 -0.40 -2.00 0.00 0.00 174.74 174.38 1whh n ASP 68 N -0.72 6.20 0.00 7.38 5.75 -1.26 -2.96 116.55 130.94 1whh n ASP 68 Ca -0.03 -3.62 0.00 0.00 -0.01 0.00 0.00 54.79 51.13 1whh n ASP 68 Cb 0.67 -0.93 0.00 0.00 -1.03 0.00 0.00 41.12 39.83 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1whh n GLY 69 N -0.85 3.06 3.90 6.12 0.00 -1.26 -4.49 105.19 111.67 1whh n GLY 69 Ca 0.57 -0.82 -0.30 0.00 0.00 0.00 0.00 46.02 45.47 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 6.51 -0.17 1.61 1.04 -1.26 -3.46 113.70 117.97 1whh s SER 70 Ca 0.00 0.71 -0.05 0.00 0.48 0.00 0.00 55.95 57.09 1whh s SER 70 Cb 0.00 -2.14 0.07 0.00 0.10 0.00 0.00 66.02 64.05 1whh s SER 70 CO 0.00 -0.07 0.12 -0.69 0.98 0.00 0.00 173.24 173.58 1whh s VAL 71 N -1.86 -0.15 -1.73 5.02 1.01 -0.36 -4.84 120.40 117.48 1whh s VAL 71 Ca 0.44 -0.12 -0.01 0.00 0.00 0.00 0.00 61.98 62.28 1whh s VAL 71 Cb -0.11 -0.58 0.00 0.00 0.00 0.00 0.00 36.38 35.69 1whh s VAL 71 CO 0.26 -0.24 0.14 0.49 0.00 0.00 0.00 175.10 175.74 1whh n PHE 72 N 5.29 -1.21 -1.19 5.22 3.72 -1.26 -1.96 117.46 126.07 1whh n PHE 72 Ca -0.06 0.12 0.00 0.00 -0.05 0.00 0.00 57.45 57.45 1whh n PHE 72 Cb 0.49 -4.10 0.00 0.00 -0.94 0.00 0.00 39.48 34.94 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 -1.14 0.89 2.84 1.37 0.00 -1.26 -5.06 105.19 102.84 1whh n GLY 73 Ca -0.22 -0.60 -0.30 0.00 0.00 0.00 0.00 46.02 44.91 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 -2.00 1.27 0.05 1.61 1.01 -0.83 -5.11 120.40 116.39 1whh s VAL 74 Ca 0.00 -1.40 -0.26 0.00 0.00 0.00 0.00 61.98 60.32 1whh s VAL 74 Cb 0.00 -1.80 -0.05 0.00 0.00 0.00 0.00 36.38 34.53 1whh s VAL 74 CO 0.00 -0.43 0.80 -0.60 0.00 0.00 0.00 175.10 174.87 1whh s ARG 75 N 1.46 4.52 -0.02 2.72 3.52 -1.26 -1.22 118.95 128.66 1whh s ARG 75 Ca 0.04 1.12 -0.00 0.00 -0.13 0.00 0.00 55.73 56.76 1whh s ARG 75 Cb -0.18 -3.37 -0.01 0.00 -1.56 0.00 0.00 34.95 29.82 1whh s ARG 75 CO -0.14 0.25 -0.02 0.66 -0.81 0.00 0.00 175.30 175.24 1whh n TYR 76 N 2.89 0.00 -3.59 5.12 4.02 -1.22 -5.01 117.16 119.36 1whh n TYR 76 Ca -0.01 0.00 -0.10 0.00 -0.01 0.00 0.00 57.90 57.77 1whh n TYR 76 Cb 0.50 -0.09 -0.02 0.00 -0.02 0.00 0.00 39.34 39.71 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 -2.05 -0.36 -0.46 -0.72 -0.71 -1.26 -4.75 117.98 107.66 1whh s PHE 77 Ca -0.03 0.06 -0.22 0.00 -1.04 0.00 0.00 56.93 55.70 1whh s PHE 77 Cb 0.01 0.56 0.03 0.00 -1.21 0.00 0.00 43.02 42.40 1whh s PHE 77 CO 0.05 -0.95 0.75 0.95 -1.34 0.00 0.00 175.22 174.68 1whh s THR 78 N -3.82 4.68 0.16 -4.49 -4.23 -1.26 -4.62 115.64 102.07 1whh s THR 78 Ca 0.05 0.24 -0.00 0.00 -1.18 0.00 0.00 61.69 60.80 1whh s THR 78 Cb -0.02 -4.32 -0.04 0.00 1.34 0.00 0.00 72.50 69.46 1whh s THR 78 CO -0.06 -0.74 0.06 0.00 -0.54 0.00 0.00 174.62 173.33 1whh s ALA 80 N -3.95 2.29 0.05 0.00 0.00 -1.26 -4.66 121.76 114.22 1whh s ALA 80 Ca 0.27 -0.53 -0.32 0.00 0.00 0.00 0.00 51.96 51.39 1whh s ALA 80 Cb 0.07 -3.01 -0.11 0.00 0.00 0.00 0.00 23.12 20.07 1whh s ALA 80 CO 0.05 -1.87 1.86 -2.30 0.00 0.00 0.00 175.76 173.50 1whh n PRO 81 N -3.48 2.59 -3.21 0.00 -0.02 -1.26 -2.23 135.00 127.39 1whh n PRO 81 Ca 0.07 0.95 -0.15 0.00 -2.02 0.00 0.00 63.50 62.34 1whh n PRO 81 Cb 0.59 -2.83 0.07 0.00 -0.02 0.00 0.00 33.50 31.31 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 6.21 -5.63 -0.00 -0.52 1.74 -1.21 -4.57 116.66 112.68 1whh n ARG 82 Ca 0.20 0.67 -0.01 0.00 -0.77 0.00 0.00 57.85 57.94 1whh n ARG 82 Cb 0.35 -5.17 -0.00 0.00 -1.02 0.00 0.00 32.46 26.62 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 -3.83 0.00 -2.53 -1.55 8.25 -0.95 0.05 115.22 114.66 1whh n HIS 83 Ca -0.15 0.00 -0.40 0.00 -0.26 0.00 0.00 57.72 56.91 1whh n HIS 83 Cb 0.60 -0.04 -0.04 0.00 1.12 0.00 0.00 29.99 31.63 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 -4.57 3.02 -0.07 -1.41 0.00 -1.16 -0.04 107.32 103.10 1whh s GLY 84 Ca -0.01 0.83 -0.03 0.00 0.00 0.00 0.00 44.72 45.51 1whh s GLY 84 CO 0.02 1.49 0.11 -1.34 0.00 0.00 0.00 173.10 173.38 1whh s VAL 85 N -0.94 -0.19 -0.41 1.40 -7.23 0.66 -2.88 120.40 110.81 1whh s VAL 85 Ca 0.45 0.38 -0.16 0.00 -1.81 0.00 0.00 61.98 60.83 1whh s VAL 85 Cb -0.30 -0.23 0.02 0.00 0.56 0.00 0.00 36.38 36.42 1whh s VAL 85 CO 0.38 0.15 0.39 -0.36 -0.31 0.00 0.00 175.10 175.36 1whh s PHE 86 N 2.23 3.19 0.09 2.82 0.08 -1.25 -2.96 117.98 122.19 1whh s PHE 86 Ca 0.04 -0.40 0.06 0.00 0.12 0.00 0.00 56.93 56.75 1whh s PHE 86 Cb -0.12 -2.79 -0.03 0.00 -0.57 0.00 0.00 43.02 39.51 1whh s PHE 86 CO -0.05 -0.64 -0.16 0.00 -0.10 0.00 0.00 175.22 174.27 1whh s ALA 87 N 2.00 1.43 0.30 5.36 0.00 -1.24 -4.89 121.76 124.72 1whh s ALA 87 Ca 0.10 -1.14 -0.30 0.00 0.00 0.00 0.00 51.96 50.62 1whh s ALA 87 Cb -0.18 -0.13 -0.12 0.00 0.00 0.00 0.00 23.12 22.69 1whh s ALA 87 CO 0.12 0.20 1.53 -2.30 0.00 0.00 0.00 175.76 175.32 1whh n PRO 88 N 1.03 2.57 -0.18 0.00 -0.02 -1.26 -3.29 135.00 133.85 1whh n PRO 88 Ca -0.19 0.91 -0.03 0.00 -2.02 0.00 0.00 63.50 62.17 1whh n PRO 88 Cb 0.55 -2.65 0.04 0.00 -0.02 0.00 0.00 33.50 31.41 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 4.24 0.23 -0.18 3.55 0.00 -1.89 1.41 119.26 126.63 1whh h ALA 89 Ca -0.47 0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.69 1whh h ALA 89 Cb 1.24 0.53 -0.01 0.00 0.00 0.00 0.00 17.79 19.55 1whh h ALA 89 CO 0.75 -0.51 0.24 0.77 0.00 0.00 0.00 179.25 180.50 1whh h SER 90 N -0.07 0.00 0.77 0.00 0.02 -1.93 0.90 113.55 113.24 1whh h SER 90 Ca 0.26 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.21 1whh h SER 90 Cb 0.47 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.01 1whh h SER 90 CO -0.60 0.00 -0.64 0.54 -1.14 0.00 0.00 176.83 174.99 1whh n ARG 91 N -3.60 0.25 -4.25 3.45 1.74 0.45 -4.87 116.66 109.84 1whh n ARG 91 Ca 0.02 0.06 -0.32 0.00 -0.77 0.00 0.00 57.85 56.84 1whh n ARG 91 Cb 0.36 -1.65 -0.09 0.00 -1.02 0.00 0.00 32.46 30.07 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 4.09 0.33 0.55 1.01 0.31 -1.38 121.20 122.96 1whh s ILE 92 Ca 0.07 -0.72 0.07 0.00 0.00 0.00 0.00 60.65 60.07 1whh s ILE 92 Cb 0.14 -2.86 -0.03 0.00 0.01 0.00 0.00 42.46 39.72 1whh s ILE 92 CO 0.72 0.30 0.28 -1.10 0.00 0.00 0.00 174.94 175.15 1whh s GLN 93 N -1.77 2.74 -0.20 2.79 -0.21 0.36 -4.84 119.66 118.53 1whh s GLN 93 Ca 0.21 -1.27 -0.01 0.00 0.02 0.00 0.00 55.36 54.31 1whh s GLN 93 Cb -0.12 -2.48 0.01 0.00 1.00 0.00 0.00 33.01 31.42 1whh s GLN 93 CO 0.13 0.13 -0.12 0.50 -2.12 0.00 0.00 175.29 173.80 1whh s ARG 94 N -3.98 3.11 -0.12 2.91 3.00 -1.26 -1.36 118.95 121.25 1whh s ARG 94 Ca 0.40 -0.78 -0.09 0.00 -1.00 0.00 0.00 55.73 54.27 1whh s ARG 94 Cb -0.06 -2.79 -0.03 0.00 0.00 0.00 0.00 34.95 32.07 1whh s ARG 94 CO 0.26 -0.23 -0.17 -0.89 0.00 0.00 0.00 175.30 174.27 1whh n ILE 95 N 4.69 1.16 0.00 4.11 5.41 -0.92 -4.94 119.36 128.87 1whh n ILE 95 Ca -0.19 0.26 0.00 0.00 1.00 0.00 0.00 62.75 63.82 1whh n ILE 95 Cb 0.50 -2.22 0.00 0.00 -0.71 0.00 0.00 39.64 37.21 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 1.61 0.79 2.01 7.39 0.00 -1.22 -3.84 105.19 111.92 1whh n GLY 96 Ca -0.07 0.11 0.00 0.00 0.00 0.00 0.00 46.02 46.06 1whh n GLY 96 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whh n SER 97 N 1.93 -0.14 0.00 1.61 7.64 -1.26 -4.84 113.62 118.57 1whh n SER 97 Ca 0.00 0.03 0.00 0.00 1.01 0.00 0.00 58.87 59.91 1whh n SER 97 Cb 0.00 0.49 0.00 0.00 -1.01 0.00 0.00 64.21 63.69 1whh n SER 97 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whh n GLY 98 N -0.76 0.80 3.66 0.23 0.00 -1.25 -5.01 105.19 102.86 1whh n GLY 98 Ca 0.00 -0.74 -0.44 0.00 0.00 0.00 0.00 46.02 44.84 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 0.00 1.86 -2.68 1.61 -0.02 -1.26 -4.97 135.00 129.55 1whh n PRO 99 Ca 0.00 0.66 -0.32 0.00 -2.02 0.00 0.00 63.50 61.81 1whh n PRO 99 Cb 0.00 -2.20 -0.05 0.00 -0.02 0.00 0.00 33.50 31.23 1whh n PRO 99 CO 0.00 0.00 0.00 -1.12 1.98 0.00 0.00 175.50 176.36 1whh s SER 100 N -0.21 6.75 -0.07 2.55 0.01 -1.26 -5.00 113.70 116.48 1whh s SER 100 Ca 0.60 1.55 0.23 0.00 1.31 0.00 0.00 55.95 59.65 1whh s SER 100 Cb -0.64 -2.49 0.44 0.00 0.21 0.00 0.00 66.02 63.55 1whh s SER 100 CO 0.58 -0.44 1.17 -1.20 0.41 0.00 0.00 173.24 173.75 1whh n SER 101 N -1.06 1.26 -0.85 2.44 7.64 -1.26 -5.28 113.62 116.50 1whh n SER 101 Ca 0.06 -2.25 0.11 0.00 1.01 0.00 0.00 58.87 57.80 1whh n SER 101 Cb 0.54 -0.35 0.09 0.00 -1.01 0.00 0.00 64.21 63.47 1whh n SER 101 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64