#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 -0.07 -0.08 1.61 2.88 -1.26 -4.94 113.62 111.77 1whh n SER 2 Ca 0.00 0.03 -0.11 0.00 -1.33 0.00 0.00 58.87 57.46 1whh n SER 2 Cb 0.00 0.22 -0.15 0.00 -0.75 0.00 0.00 64.21 63.53 1whh n SER 2 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1whh n SER 3 N -2.54 0.53 -0.80 -3.46 7.64 -1.26 -5.02 113.62 108.72 1whh n SER 3 Ca 0.00 0.11 -0.03 0.00 1.01 0.00 0.00 58.87 59.96 1whh n SER 3 Cb 0.00 0.48 0.01 0.00 -1.01 0.00 0.00 64.21 63.69 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 1.76 0.63 2.21 0.23 0.00 -1.26 -4.95 105.19 103.80 1whh n GLY 4 Ca -0.30 -0.60 -0.25 0.00 0.00 0.00 0.00 46.02 44.87 1whh n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1whh n SER 5 N 0.99 4.30 -4.77 1.61 2.88 -1.26 -4.95 113.62 112.42 1whh n SER 5 Ca -0.01 -3.59 -0.25 0.00 -1.33 0.00 0.00 58.87 53.69 1whh n SER 5 Cb 0.51 -0.85 -0.06 0.00 -0.75 0.00 0.00 64.21 63.06 1whh n SER 5 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1whh s SER 6 N -1.31 5.31 0.00 -3.46 0.01 -1.26 -4.78 113.70 108.22 1whh s SER 6 Ca 0.57 -0.26 0.00 0.00 1.31 0.00 0.00 55.95 57.57 1whh s SER 6 Cb 0.47 -1.31 0.00 0.00 0.21 0.00 0.00 66.02 65.39 1whh s SER 6 CO 0.09 0.03 0.00 0.61 0.41 0.00 0.00 173.24 174.38 1whh n GLY 7 N -0.62 3.26 3.49 3.44 0.00 -1.26 -5.09 105.19 108.40 1whh n GLY 7 Ca -0.08 -0.67 -0.31 0.00 0.00 0.00 0.00 46.02 44.95 1whh n GLY 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1whh s LYS 8 N 0.00 2.24 -0.36 1.61 1.02 -1.26 -5.08 119.74 117.91 1whh s LYS 8 Ca 0.00 -0.88 -0.05 0.00 0.02 0.00 0.00 55.97 55.05 1whh s LYS 8 Cb 0.00 -2.28 0.20 0.00 -0.52 0.00 0.00 37.83 35.23 1whh s LYS 8 CO 0.00 0.56 1.00 -1.12 -0.92 0.00 0.00 175.35 174.87 1whh s SER 9 N -1.33 -0.54 -0.26 2.83 0.01 -1.26 -5.13 113.70 108.03 1whh s SER 9 Ca 0.15 -0.44 -0.29 0.00 1.31 0.00 0.00 55.95 56.68 1whh s SER 9 Cb -0.11 0.69 -0.02 0.00 0.21 0.00 0.00 66.02 66.80 1whh s SER 9 CO 0.05 -0.04 1.65 -2.16 0.41 0.00 0.00 173.24 173.15 1whh s PRO 10 N 1.49 3.66 0.12 12.44 0.04 -1.26 -4.99 135.00 146.49 1whh s PRO 10 Ca 0.19 1.56 0.06 0.00 0.04 0.00 0.00 61.00 62.85 1whh s PRO 10 Cb 0.06 -4.08 -0.04 0.00 0.04 0.00 0.00 34.50 30.48 1whh s PRO 10 CO -0.12 -1.46 -0.14 -1.54 0.04 0.00 0.00 177.00 173.78 1whh s SER 11 N 4.72 1.91 0.27 6.66 1.04 -1.26 -5.16 113.70 121.88 1whh s SER 11 Ca 0.73 -0.80 0.07 0.00 0.48 0.00 0.00 55.95 56.43 1whh s SER 11 Cb -0.24 -0.06 -0.03 0.00 0.10 0.00 0.00 66.02 65.79 1whh s SER 11 CO 0.31 -0.15 0.24 -0.55 0.98 0.00 0.00 173.24 174.06 1whh s SER 12 N -2.41 5.59 0.06 7.02 0.15 -1.26 -5.05 113.70 117.80 1whh s SER 12 Ca 0.08 -0.25 -0.19 0.00 0.70 0.00 0.00 55.95 56.29 1whh s SER 12 Cb -0.05 -1.39 -0.13 0.00 -1.71 0.00 0.00 66.02 62.75 1whh s SER 12 CO 0.03 -0.10 1.37 1.55 1.20 0.00 0.00 173.24 177.28 1whh h PRO 13 N 1.40 0.45 -6.10 5.44 0.13 -1.98 -3.41 132.00 127.93 1whh h PRO 13 Ca -0.48 -0.24 -0.60 0.00 -0.87 0.00 0.00 66.00 63.81 1whh h PRO 13 Cb 1.24 0.01 -0.11 0.00 0.13 0.00 0.00 31.00 32.27 1whh h PRO 13 CO 0.60 0.81 0.58 -1.12 -0.23 0.00 0.00 178.00 178.63 1whh s SER 14 N -6.24 6.47 0.41 1.44 0.01 -1.26 -4.66 113.70 109.87 1whh s SER 14 Ca -0.14 0.03 0.00 0.00 1.31 0.00 0.00 55.95 57.16 1whh s SER 14 Cb 0.06 -2.45 0.00 0.00 0.21 0.00 0.00 66.02 63.84 1whh s SER 14 CO 0.77 -1.08 0.00 0.18 0.41 0.00 0.00 173.24 173.52 1whh n LEU 15 N 7.21 -2.64 0.00 2.44 4.77 -1.26 -5.05 117.00 122.48 1whh n LEU 15 Ca 0.05 0.76 0.00 0.00 -0.03 0.00 0.00 56.01 56.79 1whh n LEU 15 Cb 0.48 2.54 0.00 0.00 -2.33 0.00 0.00 43.42 44.12 1whh n LEU 15 CO 0.64 -0.14 -0.12 0.61 -1.33 0.00 0.00 177.39 177.05 1whh n GLY 16 N -0.24 0.00 3.64 -0.72 0.00 -1.26 -5.15 105.19 101.46 1whh n GLY 16 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.93 1whh n GLY 16 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whh s SER 17 N -4.15 -0.26 -0.45 1.61 0.01 -1.26 -5.12 113.70 104.07 1whh s SER 17 Ca 0.00 -0.56 0.06 0.00 1.31 0.00 0.00 55.95 56.76 1whh s SER 17 Cb 0.00 0.64 0.20 0.00 0.21 0.00 0.00 66.02 67.07 1whh s SER 17 CO 0.00 -1.16 0.58 0.18 0.41 0.00 0.00 173.24 173.25 1whh n LEU 18 N -0.39 -1.71 -2.17 2.44 4.77 -1.26 -4.91 117.00 113.77 1whh n LEU 18 Ca -0.07 -3.80 -0.30 0.00 -0.03 0.00 0.00 56.01 51.82 1whh n LEU 18 Cb 0.61 0.68 0.06 0.00 -2.33 0.00 0.00 43.42 42.44 1whh n LEU 18 CO 0.17 1.94 0.87 0.00 -1.33 0.00 0.00 177.39 179.04 1whh n GLN 19 N 2.43 3.09 -2.68 3.23 6.02 -1.26 -4.94 117.38 123.27 1whh n GLN 19 Ca 0.21 -3.68 -0.42 0.00 -0.01 0.00 0.00 57.00 53.10 1whh n GLN 19 Cb 0.54 -2.28 -0.03 0.00 1.02 0.00 0.00 30.24 29.49 1whh n GLN 19 CO 0.00 0.00 0.00 -1.14 -1.01 0.00 0.00 177.06 174.91 1whh s GLN 20 N -3.71 3.51 0.08 -1.09 0.74 -1.26 -5.00 119.66 112.92 1whh s GLN 20 Ca 0.58 -1.17 -0.07 0.00 0.05 0.00 0.00 55.36 54.75 1whh s GLN 20 Cb 0.46 -5.01 -0.05 0.00 1.10 0.00 0.00 33.01 29.51 1whh s GLN 20 CO 0.01 -2.05 0.34 1.03 -0.55 0.00 0.00 175.29 174.07 1whh s ARG 21 N 4.37 3.64 0.00 1.67 3.00 -1.26 -4.85 118.95 125.52 1whh s ARG 21 Ca 0.39 -0.01 0.00 0.00 0.00 0.00 0.00 55.73 56.11 1whh s ARG 21 Cb -0.04 -2.98 0.00 0.00 0.00 0.00 0.00 34.95 31.94 1whh s ARG 21 CO -0.05 0.56 0.00 -0.85 0.00 0.00 0.00 175.30 174.96 1whh n GLU 22 N 0.68 0.00 -0.15 3.54 0.28 -1.26 -5.11 120.64 118.62 1whh n GLU 22 Ca -0.07 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.93 1whh n GLU 22 Cb 0.52 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.39 1whh n GLU 22 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1whh n GLY 23 N -0.65 -0.37 3.12 -1.84 0.00 -1.26 -5.15 105.19 99.04 1whh n GLY 23 Ca 0.00 -0.72 -0.08 0.00 0.00 0.00 0.00 46.02 45.22 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 0.00 0.25 -0.04 4.61 0.00 -1.26 -5.10 121.76 120.23 1whh s ALA 24 Ca 0.00 -0.99 -0.00 0.00 0.00 0.00 0.00 51.96 50.97 1whh s ALA 24 Cb 0.00 0.33 -0.00 0.00 0.00 0.00 0.00 23.12 23.45 1whh s ALA 24 CO 0.00 -0.40 0.02 -0.22 0.00 0.00 0.00 175.76 175.16 1whh h LYS 25 N 3.08 -0.01 -6.21 0.00 1.63 -1.98 -3.48 116.57 109.61 1whh h LYS 25 Ca -0.34 0.00 -0.52 0.00 -0.85 0.00 0.00 60.65 58.94 1whh h LYS 25 Cb 1.16 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 32.77 1whh h LYS 25 CO 0.62 -0.01 -0.28 0.00 -3.45 0.00 0.00 179.45 176.33 1whh s ALA 26 N -2.85 4.36 0.27 5.00 0.00 -1.26 -4.99 121.76 122.28 1whh s ALA 26 Ca -0.00 -1.72 0.03 0.00 0.00 0.00 0.00 51.96 50.27 1whh s ALA 26 Cb 0.00 -1.05 -0.03 0.00 0.00 0.00 0.00 23.12 22.04 1whh s ALA 26 CO 0.00 -0.44 0.23 -1.21 0.00 0.00 0.00 175.76 174.34 1whh s GLU 27 N -4.31 1.51 -0.54 0.00 2.02 -1.26 -5.10 118.70 111.02 1whh s GLU 27 Ca 0.47 -1.82 -0.28 0.00 0.02 0.00 0.00 54.97 53.36 1whh s GLU 27 Cb -0.04 0.31 0.01 0.00 0.10 0.00 0.00 34.13 34.51 1whh s GLU 27 CO 0.28 -0.54 1.47 0.08 0.02 0.00 0.00 175.26 176.57 1whh s VAL 28 N -3.76 3.75 0.00 2.63 1.01 -1.26 -3.42 120.40 119.35 1whh s VAL 28 Ca 0.39 0.65 0.00 0.00 0.00 0.00 0.00 61.98 63.02 1whh s VAL 28 Cb 0.04 -4.34 0.00 0.00 0.00 0.00 0.00 36.38 32.09 1whh s VAL 28 CO 0.20 -1.07 0.00 0.61 0.00 0.00 0.00 175.10 174.84 1whh n GLY 29 N 5.28 1.44 3.22 4.51 0.00 -1.21 -5.07 105.19 113.37 1whh n GLY 29 Ca 0.14 0.00 -0.13 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 -2.00 -0.15 0.57 1.61 1.11 -1.22 -4.98 116.67 111.62 1whh s ASP 30 Ca 0.00 -0.00 -0.18 0.00 0.18 0.00 0.00 52.55 52.54 1whh s ASP 30 Cb 0.00 0.31 -0.04 0.00 1.07 0.00 0.00 42.92 44.25 1whh s ASP 30 CO 0.00 -0.47 1.12 -1.10 1.18 0.00 0.00 175.17 175.90 1whh s GLN 31 N -1.56 3.23 0.37 8.23 1.11 -1.07 -2.76 119.66 127.21 1whh s GLN 31 Ca -0.12 1.54 -0.07 0.00 0.01 0.00 0.00 55.36 56.72 1whh s GLN 31 Cb -0.05 -2.00 0.02 0.00 -1.01 0.00 0.00 33.01 29.98 1whh s GLN 31 CO 0.03 -0.93 0.60 0.14 0.01 0.00 0.00 175.29 175.13 1whh s VAL 32 N -1.93 0.00 -0.11 1.09 -7.23 0.10 -3.09 120.40 109.23 1whh s VAL 32 Ca 0.71 -1.38 -0.04 0.00 -1.81 0.00 0.00 61.98 59.46 1whh s VAL 32 Cb -0.23 -2.78 0.05 0.00 0.56 0.00 0.00 36.38 33.99 1whh s VAL 32 CO 0.30 0.00 0.16 -0.22 -0.31 0.00 0.00 175.10 175.04 1whh s LEU 33 N -3.19 -0.05 -0.06 1.32 2.96 -0.88 -2.19 118.68 116.58 1whh s LEU 33 Ca 0.25 0.19 -0.24 0.00 -0.22 0.00 0.00 54.13 54.11 1whh s LEU 33 Cb -0.02 0.25 -0.03 0.00 0.50 0.00 0.00 46.19 46.88 1whh s LEU 33 CO 0.18 -0.26 0.75 -0.69 -1.32 0.00 0.00 176.35 175.00 1whh s VAL 34 N 2.29 5.01 -1.38 1.68 1.01 0.18 0.31 120.40 129.50 1whh s VAL 34 Ca 0.04 1.54 0.00 0.00 0.00 0.00 0.00 61.98 63.55 1whh s VAL 34 Cb -0.13 -4.08 0.00 0.00 0.00 0.00 0.00 36.38 32.17 1whh s VAL 34 CO -0.07 0.23 0.00 0.00 0.00 0.00 0.00 175.10 175.26 1whh n ALA 35 N 3.88 -0.53 -2.91 5.51 0.00 0.08 -1.06 120.51 125.48 1whh n ALA 35 Ca 0.00 0.17 -0.21 0.00 0.00 0.00 0.00 53.44 53.39 1whh n ALA 35 Cb 0.51 -1.62 0.02 0.00 0.00 0.00 0.00 19.45 18.36 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 -0.62 -0.51 1.88 0.00 0.00 -1.25 -4.75 105.19 99.94 1whh n GLY 36 Ca -0.16 0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.95 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 -3.70 0.00 -1.96 1.61 6.02 -0.22 -5.06 117.38 114.06 1whh n GLN 37 Ca -0.13 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.43 1whh n GLN 37 Cb 0.62 0.00 -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 -0.94 3.36 0.01 -1.09 1.02 -0.77 -4.80 119.74 116.53 1whh s LYS 38 Ca 0.00 1.53 -0.17 0.00 0.02 0.00 0.00 55.97 57.35 1whh s LYS 38 Cb 0.00 -4.20 -0.06 0.00 -0.52 0.00 0.00 37.83 33.05 1whh s LYS 38 CO 0.00 -1.83 0.49 -1.14 -0.92 0.00 0.00 175.35 171.95 1whh s GLN 39 N 5.64 4.11 0.10 1.68 -0.44 -1.26 0.48 119.66 129.97 1whh s GLN 39 Ca 0.82 0.55 -0.06 0.00 -2.50 0.00 0.00 55.36 54.17 1whh s GLN 39 Cb -0.24 -3.27 0.02 0.00 -1.64 0.00 0.00 33.01 27.88 1whh s GLN 39 CO 0.34 0.56 0.30 0.41 0.50 0.00 0.00 175.29 177.40 1whh n GLY 40 N 2.07 1.38 3.18 2.59 0.00 -0.93 -4.78 105.19 108.69 1whh n GLY 40 Ca -0.11 -1.04 -0.30 0.00 0.00 0.00 0.00 46.02 44.57 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 -2.56 1.78 0.10 -0.61 1.01 -1.25 -0.72 121.20 118.95 1whh s ILE 41 Ca 0.06 -0.88 -0.31 0.00 0.00 0.00 0.00 60.65 59.52 1whh s ILE 41 Cb -0.01 -1.54 -0.11 0.00 0.01 0.00 0.00 42.46 40.81 1whh s ILE 41 CO 0.03 0.50 1.86 0.52 0.00 0.00 0.00 174.94 177.85 1whh n VAL 42 N 3.39 0.43 -0.05 2.92 0.31 -1.11 -3.06 118.33 121.16 1whh n VAL 42 Ca -0.19 -0.08 -0.06 0.00 -0.01 0.00 0.00 64.34 64.00 1whh n VAL 42 Cb 0.53 -2.14 -0.08 0.00 -0.91 0.00 0.00 33.84 31.23 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 5.96 2.09 -3.48 5.55 5.12 -1.11 -3.32 116.66 127.46 1whh n ARG 43 Ca 0.18 0.00 -0.14 0.00 -1.93 0.00 0.00 57.85 55.97 1whh n ARG 43 Cb 0.38 -1.27 -0.11 0.00 -1.16 0.00 0.00 32.46 30.30 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 -2.25 -0.49 -0.02 -1.55 2.19 -1.21 -4.96 117.98 109.68 1whh s PHE 44 Ca -0.07 0.59 0.04 0.00 0.33 0.00 0.00 56.93 57.82 1whh s PHE 44 Cb 0.03 -0.16 -0.03 0.00 -1.31 0.00 0.00 43.02 41.55 1whh s PHE 44 CO 0.41 -0.59 -0.12 -0.47 1.83 0.00 0.00 175.22 176.28 1whh s TYR 45 N 2.42 2.75 -5.00 10.12 5.04 -1.26 0.91 117.35 132.33 1whh s TYR 45 Ca 0.07 -0.12 0.00 0.00 -2.44 0.00 0.00 57.07 54.58 1whh s TYR 45 Cb -0.15 -1.60 0.00 0.00 0.35 0.00 0.00 41.96 40.56 1whh s TYR 45 CO -0.13 0.26 0.00 0.41 -1.34 0.00 0.00 175.55 174.75 1whh n GLY 46 N 1.98 0.24 3.80 8.97 0.00 -1.01 -5.02 105.19 114.16 1whh n GLY 46 Ca -0.17 -1.77 -0.31 0.00 0.00 0.00 0.00 46.02 43.78 1whh n GLY 46 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1whh s LYS 47 N -1.66 2.53 0.37 1.61 1.02 -1.26 -1.35 119.74 120.99 1whh s LYS 47 Ca 0.00 0.89 0.00 0.00 0.02 0.00 0.00 55.97 56.89 1whh s LYS 47 Cb 0.00 -1.95 0.00 0.00 -0.52 0.00 0.00 37.83 35.36 1whh s LYS 47 CO 0.00 -1.37 0.03 0.25 -0.92 0.00 0.00 175.35 173.33 1whh n THR 48 N -3.30 0.00 -0.63 2.17 -2.24 -1.26 -4.88 114.28 104.14 1whh n THR 48 Ca 0.08 -1.71 0.07 0.00 -2.27 0.00 0.00 64.05 60.21 1whh n THR 48 Cb 0.54 0.30 0.18 0.00 -2.10 0.00 0.00 70.33 69.25 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 -1.28 3.13 0.00 3.42 -0.08 -1.26 -4.63 116.55 115.84 1whh n ASP 49 Ca -0.14 -2.59 0.00 0.00 -1.51 0.00 0.00 54.79 50.55 1whh n ASP 49 Cb 0.46 -0.36 0.00 0.00 2.34 0.00 0.00 41.12 43.56 1whh n ASP 49 CO 0.00 0.00 0.00 2.22 0.12 0.00 0.00 177.20 179.54 1whh n PHE 50 N -0.33 0.00 -4.24 -0.67 1.16 -1.26 -5.09 117.46 107.04 1whh n PHE 50 Ca 0.15 0.00 -0.20 0.00 -1.87 0.00 0.00 57.45 55.53 1whh n PHE 50 Cb 0.63 0.02 -0.12 0.00 -1.61 0.00 0.00 39.48 38.39 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 -1.79 1.32 1.20 1.98 0.00 -1.26 -5.16 121.76 118.05 1whh s ALA 51 Ca 0.00 -1.03 -0.19 0.00 0.00 0.00 0.00 51.96 50.74 1whh s ALA 51 Cb 0.00 -0.15 0.29 0.00 0.00 0.00 0.00 23.12 23.26 1whh s ALA 51 CO 0.00 0.22 1.12 -1.25 0.00 0.00 0.00 175.76 175.85 1whh s PRO 52 N -1.67 -1.20 1.36 0.00 0.04 -1.26 -4.11 135.00 128.17 1whh s PRO 52 Ca 0.01 -0.10 0.00 0.00 0.04 0.00 0.00 61.00 60.95 1whh s PRO 52 Cb -0.10 -1.60 0.00 0.00 0.04 0.00 0.00 34.50 32.84 1whh s PRO 52 CO 0.03 -3.69 0.00 0.41 0.04 0.00 0.00 177.00 173.79 1whh n GLY 53 N -1.07 -1.68 3.49 0.56 0.00 -1.26 -4.85 105.19 100.39 1whh n GLY 53 Ca 0.13 -1.27 -0.33 0.00 0.00 0.00 0.00 46.02 44.55 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 2.91 0.24 1.61 2.02 -1.26 -4.20 117.35 118.67 1whh s TYR 54 Ca 0.00 -0.26 0.12 0.00 -0.37 0.00 0.00 57.07 56.56 1whh s TYR 54 Cb 0.00 -1.81 -0.05 0.00 -0.40 0.00 0.00 41.96 39.70 1whh s TYR 54 CO 0.00 0.07 -0.21 -1.58 -1.57 0.00 0.00 175.55 172.26 1whh s TRP 55 N -0.15 2.26 -0.20 2.71 0.52 -0.46 -4.36 118.94 119.26 1whh s TRP 55 Ca 0.01 -0.35 -0.04 0.00 0.02 0.00 0.00 56.10 55.74 1whh s TRP 55 Cb -0.13 -1.03 -0.02 0.00 -1.15 0.00 0.00 33.47 31.14 1whh s TRP 55 CO 0.03 0.62 -0.04 0.71 0.02 0.00 0.00 176.95 178.29 1whh s TYR 56 N -2.22 2.98 -1.32 -1.98 1.51 -1.23 -2.41 117.35 112.68 1whh s TYR 56 Ca 0.26 -0.66 -0.07 0.00 -1.01 0.00 0.00 57.07 55.59 1whh s TYR 56 Cb -0.06 -2.05 0.13 0.00 -0.11 0.00 0.00 41.96 39.87 1whh s TYR 56 CO 0.13 -0.35 2.20 0.41 -1.11 0.00 0.00 175.55 176.83 1whh n GLY 57 N 4.33 5.00 3.77 0.71 0.00 0.26 -3.62 105.19 115.64 1whh n GLY 57 Ca -0.18 -2.05 -0.38 0.00 0.00 0.00 0.00 46.02 43.42 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 -0.41 3.30 -0.09 -0.61 1.01 -1.04 -2.74 121.20 120.61 1whh s ILE 58 Ca 0.49 1.06 -0.01 0.00 0.00 0.00 0.00 60.65 62.19 1whh s ILE 58 Cb 0.15 -3.58 -0.03 0.00 0.01 0.00 0.00 42.46 39.01 1whh s ILE 58 CO -0.05 0.07 -0.04 -0.70 0.00 0.00 0.00 174.94 174.21 1whh s GLU 59 N -2.37 3.04 0.52 2.79 -6.30 -1.17 -0.87 118.70 114.34 1whh s GLU 59 Ca 0.58 -0.50 0.02 0.00 -2.50 0.00 0.00 54.97 52.56 1whh s GLU 59 Cb -0.28 -2.73 0.02 0.00 0.00 0.00 0.00 34.13 31.14 1whh s GLU 59 CO 0.35 0.57 0.73 -0.51 0.02 0.00 0.00 175.26 176.43 1whh s LEU 60 N -0.55 3.38 -0.14 2.70 1.43 0.17 -3.92 118.68 121.75 1whh s LEU 60 Ca 0.09 0.01 0.13 0.00 -1.03 0.00 0.00 54.13 53.33 1whh s LEU 60 Cb -0.12 -2.90 -0.24 0.00 0.03 0.00 0.00 46.19 42.96 1whh s LEU 60 CO 0.02 -1.02 0.29 -0.67 0.23 0.00 0.00 176.35 175.19 1whh n ASP 61 N -2.25 0.60 -4.64 2.29 2.03 -1.26 -4.84 116.55 108.47 1whh n ASP 61 Ca 0.07 0.16 -0.27 0.00 0.52 0.00 0.00 54.79 55.26 1whh n ASP 61 Cb 0.59 0.39 -0.08 0.00 -0.72 0.00 0.00 41.12 41.30 1whh n ASP 61 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1whh s GLN 62 N -2.54 2.34 -1.20 -0.67 -2.07 -1.26 -5.03 119.66 109.23 1whh s GLN 62 Ca -0.11 -1.08 -0.22 0.00 -1.82 0.00 0.00 55.36 52.13 1whh s GLN 62 Cb 0.07 -2.35 -0.07 0.00 -1.09 0.00 0.00 33.01 29.56 1whh s GLN 62 CO 0.81 0.47 1.92 -1.25 -1.32 0.00 0.00 175.29 175.91 1whh s PRO 63 N -2.75 2.62 -0.04 9.60 0.04 -1.26 -4.27 135.00 138.94 1whh s PRO 63 Ca 0.26 -1.26 0.06 0.00 0.04 0.00 0.00 61.00 60.10 1whh s PRO 63 Cb -0.10 -5.27 0.12 0.00 0.04 0.00 0.00 34.50 29.29 1whh s PRO 63 CO 0.17 -3.85 1.09 0.25 0.04 0.00 0.00 177.00 174.70 1whh n THR 64 N 7.68 0.03 0.00 1.26 -2.24 -0.72 -5.00 114.28 115.29 1whh n THR 64 Ca 0.45 -0.32 0.00 0.00 -2.27 0.00 0.00 64.05 61.92 1whh n THR 64 Cb 0.46 0.64 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 -0.12 1.22 1.63 3.38 0.00 0.15 -5.00 105.19 106.45 1whh n GLY 65 Ca -0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 -4.62 1.61 4.81 -1.14 -4.97 118.16 113.85 1whh n LYS 66 Ca 0.00 0.00 -0.28 0.00 -0.87 0.00 0.00 58.31 57.16 1whh n LYS 66 Cb 0.00 -0.04 -0.09 0.00 0.02 0.00 0.00 35.03 34.93 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 -1.82 1.95 -0.55 5.64 -3.43 -1.18 -4.91 115.29 110.99 1whh s HIS 67 Ca 0.00 -1.02 -0.00 0.00 -0.80 0.00 0.00 55.06 53.23 1whh s HIS 67 Cb 0.00 -1.44 0.46 0.00 -1.43 0.00 0.00 32.58 30.17 1whh s HIS 67 CO 0.00 0.06 1.98 -0.25 -2.00 0.00 0.00 174.74 174.53 1whh n ASP 68 N -1.16 6.43 0.00 7.38 9.92 -1.26 -2.63 116.55 135.23 1whh n ASP 68 Ca -0.11 -3.59 0.00 0.00 -0.53 0.00 0.00 54.79 50.56 1whh n ASP 68 Cb 0.66 -0.94 0.00 0.00 -0.64 0.00 0.00 41.12 40.20 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 -0.76 2.26 3.82 0.44 0.00 -1.26 -4.79 105.19 104.91 1whh n GLY 69 Ca 0.56 -0.41 -0.37 0.00 0.00 0.00 0.00 46.02 45.80 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 6.99 -0.18 1.61 1.04 -1.26 -3.70 113.70 118.19 1whh s SER 70 Ca 0.00 1.26 -0.00 0.00 0.48 0.00 0.00 55.95 57.69 1whh s SER 70 Cb 0.00 -2.36 0.04 0.00 0.10 0.00 0.00 66.02 63.81 1whh s SER 70 CO 0.00 0.13 -0.07 -0.69 0.98 0.00 0.00 173.24 173.59 1whh s VAL 71 N -1.38 1.31 -1.73 5.02 1.01 -0.33 -4.74 120.40 119.56 1whh s VAL 71 Ca 0.37 -0.80 -0.01 0.00 0.00 0.00 0.00 61.98 61.55 1whh s VAL 71 Cb -0.17 -1.46 0.00 0.00 0.00 0.00 0.00 36.38 34.75 1whh s VAL 71 CO 0.20 0.12 0.12 0.49 0.00 0.00 0.00 175.10 176.03 1whh n PHE 72 N 4.80 -1.18 -1.26 5.22 3.72 -1.26 -1.97 117.46 125.53 1whh n PHE 72 Ca -0.13 0.10 0.00 0.00 -0.05 0.00 0.00 57.45 57.38 1whh n PHE 72 Cb 0.47 -4.06 0.00 0.00 -0.94 0.00 0.00 39.48 34.95 1whh n PHE 72 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1whh n GLY 73 N -1.12 0.85 2.78 1.37 0.00 -1.26 -5.05 105.19 102.75 1whh n GLY 73 Ca -0.22 -0.62 -0.30 0.00 0.00 0.00 0.00 46.02 44.88 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 1.08 -0.42 1.61 1.01 -0.83 -5.09 120.40 115.76 1whh s VAL 74 Ca 0.00 -1.53 -0.29 0.00 0.00 0.00 0.00 61.98 60.16 1whh s VAL 74 Cb 0.00 -1.81 0.02 0.00 0.00 0.00 0.00 36.38 34.59 1whh s VAL 74 CO 0.00 -0.66 1.11 -0.60 0.00 0.00 0.00 175.10 174.95 1whh s ARG 75 N 1.51 3.84 -0.09 2.72 3.52 -1.26 -1.18 118.95 128.01 1whh s ARG 75 Ca 0.10 0.73 -0.09 0.00 -0.13 0.00 0.00 55.73 56.33 1whh s ARG 75 Cb -0.17 -3.85 -0.28 0.00 -1.56 0.00 0.00 34.95 29.09 1whh s ARG 75 CO -0.22 -1.20 0.49 1.88 -0.81 0.00 0.00 175.30 175.43 1whh h TYR 76 N 8.81 0.57 -2.85 5.12 -1.99 -1.96 -3.49 116.97 121.19 1whh h TYR 76 Ca -0.22 -0.42 -0.08 0.00 2.00 0.00 0.00 58.73 60.01 1whh h TYR 76 Cb 1.06 -0.02 -0.17 0.00 2.00 0.00 0.00 36.73 39.60 1whh h TYR 76 CO 0.92 1.73 -0.07 -0.59 -0.00 0.00 0.00 178.16 180.16 1whh s PHE 77 N -2.56 -0.33 -0.43 4.88 -0.71 -1.26 -4.82 117.98 112.75 1whh s PHE 77 Ca -0.20 0.40 -0.27 0.00 -1.04 0.00 0.00 56.93 55.82 1whh s PHE 77 Cb 0.06 0.25 0.02 0.00 -1.21 0.00 0.00 43.02 42.14 1whh s PHE 77 CO 0.80 -0.56 1.00 -0.08 -1.34 0.00 0.00 175.22 175.04 1whh s THR 78 N -2.13 4.42 0.22 -4.49 -1.32 -1.26 -4.70 115.64 106.38 1whh s THR 78 Ca -0.07 1.07 -0.03 0.00 -1.21 0.00 0.00 61.69 61.44 1whh s THR 78 Cb -0.01 -4.46 -0.03 0.00 -1.51 0.00 0.00 72.50 66.49 1whh s THR 78 CO 0.00 -0.79 0.23 0.00 -2.21 0.00 0.00 174.62 171.86 1whh s ALA 80 N -4.06 1.41 0.10 0.00 0.00 -1.26 -4.82 121.76 113.13 1whh s ALA 80 Ca 0.35 -0.22 -0.31 0.00 0.00 0.00 0.00 51.96 51.77 1whh s ALA 80 Cb 0.05 -3.14 -0.09 0.00 0.00 0.00 0.00 23.12 19.94 1whh s ALA 80 CO 0.12 -2.47 1.61 -1.25 0.00 0.00 0.00 175.76 173.77 1whh s PRO 81 N -4.99 4.21 -1.25 0.00 0.04 -1.26 -2.53 135.00 129.21 1whh s PRO 81 Ca 0.64 2.33 -0.08 0.00 0.04 0.00 0.00 61.00 63.93 1whh s PRO 81 Cb -0.18 -3.44 0.01 0.00 0.04 0.00 0.00 34.50 30.93 1whh s PRO 81 CO 0.57 -0.68 1.00 0.54 0.04 0.00 0.00 177.00 178.46 1whh n ARG 82 N 5.01 -6.82 -0.03 4.56 1.74 -1.08 -4.70 116.66 115.34 1whh n ARG 82 Ca 0.15 0.76 -0.04 0.00 -0.77 0.00 0.00 57.85 57.94 1whh n ARG 82 Cb 0.40 -5.54 -0.04 0.00 -1.02 0.00 0.00 32.46 26.26 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 -4.71 0.00 -2.38 -1.55 8.25 -1.05 0.30 115.22 114.07 1whh n HIS 83 Ca -0.01 0.00 -0.33 0.00 -0.26 0.00 0.00 57.72 57.12 1whh n HIS 83 Cb 0.56 -0.27 -0.03 0.00 1.12 0.00 0.00 29.99 31.37 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 -4.45 2.24 -0.19 -1.41 0.00 -1.23 0.42 107.32 102.70 1whh s GLY 84 Ca -0.08 0.39 -0.14 0.00 0.00 0.00 0.00 44.72 44.88 1whh s GLY 84 CO 0.18 0.69 0.49 -1.34 0.00 0.00 0.00 173.10 173.12 1whh s VAL 85 N -2.35 -0.01 -0.25 1.40 -7.23 -0.05 -2.89 120.40 109.03 1whh s VAL 85 Ca 0.63 0.03 -0.05 0.00 -1.81 0.00 0.00 61.98 60.79 1whh s VAL 85 Cb -0.13 -0.71 0.00 0.00 0.56 0.00 0.00 36.38 36.10 1whh s VAL 85 CO 0.28 0.01 0.00 -0.36 -0.31 0.00 0.00 175.10 174.72 1whh s PHE 86 N 0.84 3.06 0.02 2.82 0.08 -1.26 -2.50 117.98 121.04 1whh s PHE 86 Ca -0.05 -1.06 0.02 0.00 0.12 0.00 0.00 56.93 55.96 1whh s PHE 86 Cb -0.05 -2.15 -0.02 0.00 -0.57 0.00 0.00 43.02 40.23 1whh s PHE 86 CO -0.07 -0.59 -0.07 0.00 -0.10 0.00 0.00 175.22 174.39 1whh s ALA 87 N 1.46 0.57 0.51 5.36 0.00 -1.24 -4.93 121.76 123.49 1whh s ALA 87 Ca 0.03 -0.54 -0.23 0.00 0.00 0.00 0.00 51.96 51.23 1whh s ALA 87 Cb -0.16 -0.04 -0.06 0.00 0.00 0.00 0.00 23.12 22.85 1whh s ALA 87 CO -0.01 0.06 1.38 -2.30 0.00 0.00 0.00 175.76 174.88 1whh n PRO 88 N 2.15 1.88 -0.17 0.00 -0.02 -1.26 -3.48 135.00 134.09 1whh n PRO 88 Ca -0.18 0.68 -0.03 0.00 -2.02 0.00 0.00 63.50 61.95 1whh n PRO 88 Cb 0.56 -2.58 0.04 0.00 -0.02 0.00 0.00 33.50 31.50 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 1.72 0.26 -0.17 3.55 0.00 -1.88 1.36 119.26 124.10 1whh h ALA 89 Ca -0.51 0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.65 1whh h ALA 89 Cb 1.29 0.49 -0.01 0.00 0.00 0.00 0.00 17.79 19.57 1whh h ALA 89 CO 0.58 -0.49 0.24 0.77 0.00 0.00 0.00 179.25 180.35 1whh h SER 90 N -0.05 0.00 0.71 0.00 0.02 -1.96 0.86 113.55 113.13 1whh h SER 90 Ca 0.25 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.20 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 -0.58 0.00 -0.68 0.54 -1.14 0.00 0.00 176.83 174.97 1whh n ARG 91 N -3.60 0.24 -4.19 3.45 5.12 0.44 -4.89 116.66 113.23 1whh n ARG 91 Ca 0.02 0.05 -0.27 0.00 -1.93 0.00 0.00 57.85 55.71 1whh n ARG 91 Cb 0.35 -1.63 -0.08 0.00 -1.16 0.00 0.00 32.46 29.94 1whh n ARG 91 CO 0.00 0.00 0.00 0.42 -1.93 0.00 0.00 177.63 176.12 1whh s ILE 92 N -3.14 3.79 0.54 0.55 1.01 0.30 -0.74 121.20 123.51 1whh s ILE 92 Ca 0.07 -1.32 0.02 0.00 0.00 0.00 0.00 60.65 59.42 1whh s ILE 92 Cb 0.14 -2.88 0.02 0.00 0.01 0.00 0.00 42.46 39.75 1whh s ILE 92 CO 0.73 -0.05 0.16 -1.10 0.00 0.00 0.00 174.94 174.67 1whh s GLN 93 N -2.79 2.23 0.04 2.79 -0.21 0.15 -4.83 119.66 117.03 1whh s GLN 93 Ca 0.27 -2.31 0.08 0.00 0.02 0.00 0.00 55.36 53.42 1whh s GLN 93 Cb -0.10 -1.72 -0.03 0.00 1.00 0.00 0.00 33.01 32.16 1whh s GLN 93 CO 0.18 -0.51 -0.23 0.50 -2.12 0.00 0.00 175.29 173.11 1whh s ARG 94 N -4.06 1.59 -0.08 2.91 3.52 -1.26 -2.07 118.95 119.50 1whh s ARG 94 Ca 0.12 -0.98 0.03 0.00 -0.13 0.00 0.00 55.73 54.77 1whh s ARG 94 Cb -0.01 -1.70 -0.07 0.00 -1.56 0.00 0.00 34.95 31.61 1whh s ARG 94 CO 0.08 0.44 -0.03 -0.89 -0.81 0.00 0.00 175.30 174.08 1whh n ILE 95 N 1.91 0.48 0.00 4.11 5.41 -1.18 -4.90 119.36 125.18 1whh n ILE 95 Ca -0.17 -0.23 0.00 0.00 1.00 0.00 0.00 62.75 63.35 1whh n ILE 95 Cb 0.53 -0.81 0.00 0.00 -0.71 0.00 0.00 39.64 38.65 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 2.88 0.92 0.08 7.39 0.00 -1.26 -4.98 105.19 110.23 1whh n GLY 96 Ca -0.13 -1.99 -0.09 0.00 0.00 0.00 0.00 46.02 43.81 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 2.50 1.83 0.00 1.61 7.64 -1.26 -2.58 113.62 123.36 1whh n SER 97 Ca 0.00 0.57 0.00 0.00 1.01 0.00 0.00 58.87 60.45 1whh n SER 97 Cb 0.00 -0.88 0.00 0.00 -1.01 0.00 0.00 64.21 62.32 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 1.56 3.69 0.19 0.23 0.00 -1.26 -4.73 105.19 104.87 1whh n GLY 98 Ca -0.14 -1.73 0.04 0.00 0.00 0.00 0.00 46.02 44.19 1whh n GLY 98 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whh h PRO 99 N 0.00 0.00 -7.16 1.61 0.13 -2.04 -3.44 132.00 121.10 1whh h PRO 99 Ca 0.00 0.00 -0.50 0.00 -0.87 0.00 0.00 66.00 64.63 1whh h PRO 99 Cb 0.00 0.00 0.07 0.00 0.13 0.00 0.00 31.00 31.20 1whh h PRO 99 CO 0.00 0.38 0.39 -1.54 -0.23 0.00 0.00 178.00 177.00 1whh s SER 100 N -6.67 5.66 0.11 1.44 1.04 -1.26 -4.97 113.70 109.05 1whh s SER 100 Ca -0.02 1.94 0.00 0.00 0.48 0.00 0.00 55.95 58.35 1whh s SER 100 Cb 0.13 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.70 1whh s SER 100 CO 0.70 -1.25 0.00 -0.24 0.98 0.00 0.00 173.24 173.43 1whh n SER 101 N -1.88 -0.14 0.00 7.02 2.88 -1.26 -5.12 113.62 115.12 1whh n SER 101 Ca 0.10 0.19 0.00 0.00 -1.33 0.00 0.00 58.87 57.83 1whh n SER 101 Cb 0.52 0.23 0.00 0.00 -0.75 0.00 0.00 64.21 64.21 1whh n SER 101 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42