#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wi3 n SER 2 N 0.00 -0.18 -4.22 1.61 2.88 -1.26 -5.15 113.62 107.31 1wi3 n SER 2 Ca 0.00 0.46 -0.13 0.00 -1.33 0.00 0.00 58.87 57.87 1wi3 n SER 2 Cb 0.00 0.39 -0.10 0.00 -0.75 0.00 0.00 64.21 63.75 1wi3 n SER 2 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1wi3 s SER 3 N -5.00 0.43 0.00 -3.46 1.04 -1.26 -5.11 113.70 100.35 1wi3 s SER 3 Ca 0.00 -1.36 0.00 0.00 0.48 0.00 0.00 55.95 55.07 1wi3 s SER 3 Cb 0.00 0.31 0.00 0.00 0.10 0.00 0.00 66.02 66.43 1wi3 s SER 3 CO 0.00 -0.79 0.00 0.61 0.98 0.00 0.00 173.24 174.04 1wi3 n GLY 4 N -0.29 4.65 1.92 7.32 0.00 -1.26 -5.13 105.19 112.40 1wi3 n GLY 4 Ca 0.00 -1.10 0.00 0.00 0.00 0.00 0.00 46.02 44.92 1wi3 n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wi3 n SER 5 N 0.00 -0.03 -2.47 1.61 2.88 -1.26 -5.13 113.62 109.22 1wi3 n SER 5 Ca 0.00 0.16 -0.02 0.00 -1.33 0.00 0.00 58.87 57.68 1wi3 n SER 5 Cb 0.00 0.12 -0.02 0.00 -0.75 0.00 0.00 64.21 63.56 1wi3 n SER 5 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1wi3 n SER 6 N -2.83 -5.05 -3.80 -3.46 7.64 -1.26 -5.06 113.62 99.80 1wi3 n SER 6 Ca 0.00 1.50 -0.12 0.00 1.01 0.00 0.00 58.87 61.26 1wi3 n SER 6 Cb 0.00 -4.39 -0.08 0.00 -1.01 0.00 0.00 64.21 58.73 1wi3 n SER 6 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1wi3 s GLY 7 N -0.48 -0.07 -0.03 0.23 0.00 -1.26 -5.06 107.32 100.65 1wi3 s GLY 7 Ca -0.10 0.04 -0.30 0.00 0.00 0.00 0.00 44.72 44.36 1wi3 s GLY 7 CO 0.26 -0.15 1.21 2.56 0.00 0.00 0.00 173.10 176.98 1wi3 s PRO 8 N -1.90 4.36 0.08 2.90 0.04 -1.26 -4.62 135.00 134.60 1wi3 s PRO 8 Ca -0.10 1.70 0.00 0.00 0.04 0.00 0.00 61.00 62.64 1wi3 s PRO 8 Cb -0.04 -3.52 0.00 0.00 0.04 0.00 0.00 34.50 30.98 1wi3 s PRO 8 CO 0.00 -0.42 0.00 -2.13 0.04 0.00 0.00 177.00 174.50 1wi3 n ARG 9 N 4.99 0.00 -4.36 4.56 0.63 -1.26 -5.16 116.66 116.06 1wi3 n ARG 9 Ca 0.11 0.00 -0.19 0.00 -0.92 0.00 0.00 57.85 56.85 1wi3 n ARG 9 Cb 0.46 0.00 -0.10 0.00 0.45 0.00 0.00 32.46 33.27 1wi3 n ARG 9 CO 0.00 0.00 0.00 -1.12 -2.51 0.00 0.00 177.63 174.00 1wi3 s SER 10 N -1.43 1.59 -1.36 6.15 0.01 -1.26 -5.06 113.70 112.34 1wi3 s SER 10 Ca 0.00 -1.47 -0.12 0.00 1.31 0.00 0.00 55.95 55.67 1wi3 s SER 10 Cb 0.00 0.25 0.11 0.00 0.21 0.00 0.00 66.02 66.59 1wi3 s SER 10 CO 0.00 -0.79 2.03 -2.11 0.41 0.00 0.00 173.24 172.78 1wi3 n ARG 11 N -0.57 3.28 -3.18 12.44 -4.01 -1.26 -4.96 116.66 118.40 1wi3 n ARG 11 Ca -0.00 -3.12 -0.28 0.00 -1.04 0.00 0.00 57.85 53.41 1wi3 n ARG 11 Cb 0.66 -3.09 -0.02 0.00 -3.04 0.00 0.00 32.46 26.96 1wi3 n ARG 11 CO 0.00 0.00 0.00 -0.08 -3.04 0.00 0.00 177.63 174.51 1wi3 s THR 12 N 1.68 4.98 0.76 8.89 -1.32 -1.26 -5.06 115.64 124.31 1wi3 s THR 12 Ca 0.43 0.09 -0.14 0.00 -1.21 0.00 0.00 61.69 60.86 1wi3 s THR 12 Cb 0.11 -3.77 0.05 0.00 -1.51 0.00 0.00 72.50 67.39 1wi3 s THR 12 CO -0.04 -0.45 1.20 -0.54 -2.21 0.00 0.00 174.62 172.59 1wi3 s LYS 13 N -3.85 1.97 -0.16 7.08 1.02 -1.26 -4.91 119.74 119.62 1wi3 s LYS 13 Ca 0.45 1.75 -0.29 0.00 0.02 0.00 0.00 55.97 57.90 1wi3 s LYS 13 Cb -0.10 -1.81 -0.02 0.00 -0.52 0.00 0.00 37.83 35.38 1wi3 s LYS 13 CO 0.33 -1.96 1.29 0.42 -0.92 0.00 0.00 175.35 174.50 1wi3 s ILE 14 N -2.06 4.24 0.28 2.17 1.01 -1.26 -4.89 121.20 120.70 1wi3 s ILE 14 Ca 0.74 1.50 -0.02 0.00 0.00 0.00 0.00 60.65 62.87 1wi3 s ILE 14 Cb -0.29 -3.97 0.42 0.00 0.01 0.00 0.00 42.46 38.63 1wi3 s ILE 14 CO 0.47 -0.13 1.48 -1.20 0.00 0.00 0.00 174.94 175.57 1wi3 n SER 15 N 6.63 -0.21 0.00 3.58 7.64 -1.26 -4.83 113.62 125.18 1wi3 n SER 15 Ca 0.14 1.62 0.00 0.00 1.01 0.00 0.00 58.87 61.64 1wi3 n SER 15 Cb 0.45 -0.55 0.00 0.00 -1.01 0.00 0.00 64.21 63.10 1wi3 n SER 15 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 1wi3 n LEU 16 N -5.47 0.00 0.00 -3.43 7.94 -1.26 -5.03 117.00 109.75 1wi3 n LEU 16 Ca 0.19 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.09 1wi3 n LEU 16 Cb 0.63 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.58 1wi3 n LEU 16 CO -0.09 0.00 0.13 -0.62 -1.11 0.00 0.00 177.39 175.70 1wi3 n GLU 17 N 0.00 0.00 -0.18 1.96 1.02 -1.26 0.10 120.64 122.29 1wi3 n GLU 17 Ca 0.00 0.27 -0.05 0.00 -0.02 0.00 0.00 57.16 57.36 1wi3 n GLU 17 Cb 0.00 -0.67 -0.04 0.00 -0.02 0.00 0.00 31.44 30.71 1wi3 n GLU 17 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1wi3 n ALA 18 N -1.41 -0.27 -0.03 0.62 0.00 -1.26 0.19 120.51 118.35 1wi3 n ALA 18 Ca 0.00 0.36 -0.13 0.00 0.00 0.00 0.00 53.44 53.67 1wi3 n ALA 18 Cb 0.00 -0.05 -0.08 0.00 0.00 0.00 0.00 19.45 19.32 1wi3 n ALA 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1wi3 h LEU 19 N 0.00 -1.48 -1.13 0.00 5.85 -1.37 0.42 115.31 117.61 1wi3 h LEU 19 Ca 0.07 0.18 0.15 0.00 0.84 0.00 0.00 57.88 59.12 1wi3 h LEU 19 Cb 0.17 0.58 -0.08 0.00 0.37 0.00 0.00 40.66 41.70 1wi3 h LEU 19 CO -0.39 -0.39 0.61 1.23 -0.34 0.00 0.00 178.44 179.15 1wi3 h GLY 20 N -0.45 1.50 0.93 3.75 0.00 0.93 1.46 103.07 111.17 1wi3 h GLY 20 Ca 0.03 -0.36 -0.00 0.00 0.00 0.00 0.00 47.33 47.01 1wi3 h GLY 20 CO -0.40 0.07 -0.08 -2.22 0.00 0.00 0.00 176.54 173.92 1wi3 h ILE 21 N 0.81 0.82 -0.23 2.60 2.04 0.38 0.17 117.51 124.10 1wi3 h ILE 21 Ca 0.50 0.00 -0.14 0.00 1.00 0.00 0.00 64.86 66.22 1wi3 h ILE 21 Cb 0.70 0.82 -0.01 0.00 -0.74 0.00 0.00 36.82 37.59 1wi3 h ILE 21 CO -0.27 0.00 -0.45 0.17 0.00 0.00 0.00 178.15 177.60 1wi3 h LEU 22 N -0.20 0.62 -0.92 1.44 8.10 0.11 -2.93 115.31 121.53 1wi3 h LEU 22 Ca -0.00 -0.29 0.06 0.00 0.11 0.00 0.00 57.88 57.75 1wi3 h LEU 22 Cb 0.18 -0.18 -0.06 0.00 -0.44 0.00 0.00 40.66 40.16 1wi3 h LEU 22 CO -0.01 0.98 0.59 1.56 -4.11 0.00 0.00 178.44 177.45 1wi3 h GLN 23 N 0.46 1.05 -0.90 0.17 1.08 0.24 -0.57 115.11 116.64 1wi3 h GLN 23 Ca 0.03 -0.06 -0.00 0.00 -1.45 0.00 0.00 58.65 57.17 1wi3 h GLN 23 Cb 0.97 -0.24 -0.04 0.00 -0.05 0.00 0.00 27.48 28.12 1wi3 h GLN 23 CO 0.09 0.69 0.55 1.03 -0.95 0.00 0.00 178.83 180.24 1wi3 h SER 24 N 1.08 1.07 0.47 1.46 0.87 -0.48 -1.13 113.55 116.88 1wi3 h SER 24 Ca 0.39 -0.06 -0.07 0.00 -1.23 0.00 0.00 61.79 60.82 1wi3 h SER 24 Cb 0.14 -0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 61.82 1wi3 h SER 24 CO -0.16 0.82 -0.34 0.15 -0.53 0.00 0.00 176.83 176.76 1wi3 h PHE 25 N 1.23 0.00 -0.30 2.24 3.04 -1.12 -1.51 116.94 120.52 1wi3 h PHE 25 Ca 0.32 0.00 -0.12 0.00 3.98 0.00 0.00 57.97 62.16 1wi3 h PHE 25 Cb -0.07 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 38.44 1wi3 h PHE 25 CO -0.00 0.34 -0.27 0.82 -2.02 0.00 0.00 178.31 177.17 1wi3 h ILE 26 N 0.00 1.30 0.00 1.41 2.04 0.02 0.67 117.51 122.95 1wi3 h ILE 26 Ca -0.00 -1.43 0.00 0.00 1.00 0.00 0.00 64.86 64.42 1wi3 h ILE 26 Cb 0.66 1.54 0.00 0.00 -0.74 0.00 0.00 36.82 38.28 1wi3 h ILE 26 CO 0.04 0.46 0.00 1.57 0.00 0.00 0.00 178.15 180.23 1wi3 n HIS 27 N -4.26 0.47 -0.10 1.37 -0.00 -0.65 0.17 115.22 112.21 1wi3 n HIS 27 Ca -0.04 0.16 -0.16 0.00 0.46 0.00 0.00 57.72 58.14 1wi3 n HIS 27 Cb 0.46 -0.76 -0.07 0.00 -0.12 0.00 0.00 29.99 29.51 1wi3 n HIS 27 CO 0.00 0.00 0.00 -0.25 0.46 0.00 0.00 176.34 176.55 1wi3 n ASP 28 N -1.90 1.86 -0.02 0.26 8.00 -0.59 -4.58 116.55 119.57 1wi3 n ASP 28 Ca 0.05 0.47 -0.16 0.00 0.71 0.00 0.00 54.79 55.86 1wi3 n ASP 28 Cb 0.30 -0.89 -0.13 0.00 -0.02 0.00 0.00 41.12 40.38 1wi3 n ASP 28 CO 0.00 0.00 0.00 -0.37 -0.39 0.00 0.00 177.20 176.44 1wi3 h VAL 29 N -1.00 1.65 0.00 2.53 -1.51 0.32 -3.51 116.25 114.74 1wi3 h VAL 29 Ca -0.25 -2.30 0.00 0.00 -1.23 0.00 0.00 66.70 62.92 1wi3 h VAL 29 Cb 1.05 3.18 0.00 0.00 -2.13 0.00 0.00 31.29 33.39 1wi3 h VAL 29 CO -0.15 0.62 0.00 0.61 -1.23 0.00 0.00 177.57 177.42 1wi3 n GLY 30 N 1.49 0.88 2.76 5.19 0.00 0.44 -4.79 105.19 111.16 1wi3 n GLY 30 Ca -0.11 -0.73 -0.02 0.00 0.00 0.00 0.00 46.02 45.16 1wi3 n GLY 30 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1wi3 n LEU 31 N 0.00 0.54 -3.11 0.99 4.77 -1.26 -4.31 117.00 114.61 1wi3 n LEU 31 Ca 0.00 -3.20 -0.20 0.00 -0.03 0.00 0.00 56.01 52.57 1wi3 n LEU 31 Cb 0.00 0.34 -0.05 0.00 -2.33 0.00 0.00 43.42 41.39 1wi3 n LEU 31 CO 0.00 1.34 -0.19 -1.22 -1.33 0.00 0.00 177.39 176.00 1wi3 n TYR 32 N -0.77 -1.18 -2.50 -1.77 4.01 -1.26 -5.04 117.16 108.65 1wi3 n TYR 32 Ca 0.00 -3.07 -0.40 0.00 -0.16 0.00 0.00 57.90 54.26 1wi3 n TYR 32 Cb 0.83 0.19 -0.04 0.00 -0.31 0.00 0.00 39.34 40.00 1wi3 n TYR 32 CO 0.00 0.00 0.00 -1.25 -0.46 0.00 0.00 176.86 175.15 1wi3 s PRO 33 N -0.56 4.64 0.21 -0.72 0.04 -1.26 -5.04 135.00 132.30 1wi3 s PRO 33 Ca 0.34 1.77 -0.00 0.00 0.04 0.00 0.00 61.00 63.14 1wi3 s PRO 33 Cb 0.16 -3.22 -0.04 0.00 0.04 0.00 0.00 34.50 31.44 1wi3 s PRO 33 CO -0.15 0.18 0.39 -0.51 0.04 0.00 0.00 177.00 176.96 1wi3 s ASP 34 N -0.66 6.38 0.58 6.66 1.11 -1.26 -4.85 116.67 124.63 1wi3 s ASP 34 Ca 0.46 0.38 0.35 0.00 0.18 0.00 0.00 52.55 53.92 1wi3 s ASP 34 Cb -0.31 -2.00 1.31 0.00 1.07 0.00 0.00 42.92 42.99 1wi3 s ASP 34 CO 0.39 -0.06 1.53 -0.61 1.18 0.00 0.00 175.17 177.60 1wi3 h GLN 35 N 1.90 0.00 0.08 8.23 4.15 -1.99 1.39 115.11 128.87 1wi3 h GLN 35 Ca -0.48 0.00 -0.14 0.00 0.77 0.00 0.00 58.65 58.80 1wi3 h GLN 35 Cb 1.19 0.00 0.01 0.00 0.21 0.00 0.00 27.48 28.90 1wi3 h GLN 35 CO 0.67 0.00 -0.59 1.49 -1.93 0.00 0.00 178.83 178.47 1wi3 h GLU 36 N 0.00 0.26 -0.71 1.69 4.81 -1.99 -2.40 114.58 116.24 1wi3 h GLU 36 Ca 0.58 -0.38 -0.01 0.00 -0.13 0.00 0.00 59.36 59.42 1wi3 h GLU 36 Cb 2.81 0.13 -0.03 0.00 0.63 0.00 0.00 28.75 32.29 1wi3 h GLU 36 CO -0.01 1.15 0.42 0.00 -0.73 0.00 0.00 179.01 179.84 1wi3 h ALA 37 N 0.13 0.91 -0.48 2.92 0.00 0.13 -1.12 119.26 121.76 1wi3 h ALA 37 Ca -0.10 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.71 1wi3 h ALA 37 Cb 1.42 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 18.90 1wi3 h ALA 37 CO 0.11 0.39 0.24 0.82 0.00 0.00 0.00 179.25 180.81 1wi3 h ILE 38 N 0.98 1.18 -0.87 0.00 2.04 -0.76 -0.54 117.51 119.54 1wi3 h ILE 38 Ca 0.26 -0.51 0.09 0.00 1.00 0.00 0.00 64.86 65.69 1wi3 h ILE 38 Cb -0.02 0.64 -0.07 0.00 -0.74 0.00 0.00 36.82 36.63 1wi3 h ILE 38 CO -0.05 0.20 0.53 -0.74 0.00 0.00 0.00 178.15 178.09 1wi3 h HIS 39 N 0.63 0.96 -0.36 1.37 2.76 -0.86 0.64 115.15 120.30 1wi3 h HIS 39 Ca 0.17 0.03 -0.09 0.00 -2.20 0.00 0.00 60.37 58.27 1wi3 h HIS 39 Cb 0.10 -0.30 -0.02 0.00 1.55 0.00 0.00 27.41 28.74 1wi3 h HIS 39 CO -0.01 0.43 -0.17 1.15 -1.30 0.00 0.00 177.93 178.03 1wi3 h THR 40 N 0.90 1.26 -0.19 6.26 2.02 -0.59 -0.28 112.91 122.29 1wi3 h THR 40 Ca 0.41 -1.19 -0.17 0.00 0.77 0.00 0.00 66.41 66.22 1wi3 h THR 40 Cb 0.31 1.17 -0.00 0.00 -1.74 0.00 0.00 68.15 67.88 1wi3 h THR 40 CO -0.22 0.40 -0.58 -0.07 0.37 0.00 0.00 175.52 175.41 1wi3 h LEU 41 N 0.59 0.67 -0.41 2.58 3.38 0.59 0.82 115.31 123.52 1wi3 h LEU 41 Ca 0.10 -0.37 0.00 0.00 0.09 0.00 0.00 57.88 57.69 1wi3 h LEU 41 Cb 0.61 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.17 1wi3 h LEU 41 CO 0.04 1.10 0.00 -1.28 0.09 0.00 0.00 178.44 178.40 1wi3 h SER 42 N 0.45 0.00 0.00 -0.43 0.87 0.56 -2.56 113.55 112.44 1wi3 h SER 42 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1wi3 h SER 42 Cb 1.14 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.10 1wi3 h SER 42 CO 0.11 0.00 -0.24 0.00 -0.53 0.00 0.00 176.83 176.17 1wi3 n ALA 43 N -1.81 0.21 -0.33 6.23 0.00 -0.15 -1.33 120.51 123.33 1wi3 n ALA 43 Ca 0.04 -0.38 0.14 0.00 0.00 0.00 0.00 53.44 53.24 1wi3 n ALA 43 Cb 0.33 0.01 0.29 0.00 0.00 0.00 0.00 19.45 20.08 1wi3 n ALA 43 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 1wi3 h GLN 44 N -0.26 0.02 0.00 0.00 4.15 0.52 0.70 115.11 120.24 1wi3 h GLN 44 Ca 0.00 -0.00 -0.26 0.00 0.77 0.00 0.00 58.65 59.15 1wi3 h GLN 44 Cb 0.24 -0.00 -0.05 0.00 0.21 0.00 0.00 27.48 27.88 1wi3 h GLN 44 CO 0.00 0.01 -1.59 -0.07 -1.93 0.00 0.00 178.83 175.26 1wi3 h LEU 45 N 0.02 0.00 0.00 -2.39 3.38 -1.62 -3.48 115.31 111.22 1wi3 h LEU 45 Ca 0.59 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.56 1wi3 h LEU 45 Cb 1.22 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.97 1wi3 h LEU 45 CO -0.89 0.93 0.00 -0.67 0.09 0.00 0.00 178.44 177.90 1wi3 n ASP 46 N -3.05 -2.29 -4.96 -0.43 2.03 0.24 -4.95 116.55 103.14 1wi3 n ASP 46 Ca -0.14 0.00 -0.22 0.00 0.52 0.00 0.00 54.79 54.95 1wi3 n ASP 46 Cb 1.01 -0.46 -0.00 0.00 -0.72 0.00 0.00 41.12 40.95 1wi3 n ASP 46 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 1wi3 s LEU 47 N 0.00 3.87 0.72 -2.67 1.43 -0.45 -4.82 118.68 116.77 1wi3 s LEU 47 Ca 0.00 0.14 -0.11 0.00 -1.03 0.00 0.00 54.13 53.13 1wi3 s LEU 47 Cb 0.00 -3.02 0.02 0.00 0.03 0.00 0.00 46.19 43.22 1wi3 s LEU 47 CO 0.00 -0.49 1.07 -2.16 0.23 0.00 0.00 176.35 175.00 1wi3 s PRO 48 N -4.34 2.73 0.03 1.29 0.04 -1.26 -3.99 135.00 129.50 1wi3 s PRO 48 Ca 0.45 0.88 -0.25 0.00 0.04 0.00 0.00 61.00 62.12 1wi3 s PRO 48 Cb -0.10 -1.97 -0.18 0.00 0.04 0.00 0.00 34.50 32.29 1wi3 s PRO 48 CO 0.35 -1.22 1.45 0.87 0.04 0.00 0.00 177.00 178.48 1wi3 h LYS 49 N -0.81 -0.06 -0.63 4.56 1.57 -1.93 -1.74 116.57 117.54 1wi3 h LYS 49 Ca -0.45 0.00 0.12 0.00 -1.87 0.00 0.00 60.65 58.46 1wi3 h LYS 49 Cb 1.22 0.01 -0.09 0.00 0.08 0.00 0.00 32.23 33.45 1wi3 h LYS 49 CO 0.57 0.22 0.10 1.12 -0.57 0.00 0.00 179.45 180.89 1wi3 h HIS 50 N -0.34 0.14 0.65 -1.35 2.07 -1.97 0.93 115.15 115.29 1wi3 h HIS 50 Ca -0.01 0.04 -0.02 0.00 -2.85 0.00 0.00 60.37 57.53 1wi3 h HIS 50 Cb 0.31 0.03 -0.01 0.00 2.57 0.00 0.00 27.41 30.30 1wi3 h HIS 50 CO 0.02 -0.08 -0.51 1.15 -3.07 0.00 0.00 177.93 175.44 1wi3 h THR 51 N 0.22 0.00 -0.48 6.12 2.02 -1.91 1.46 112.91 120.33 1wi3 h THR 51 Ca 0.33 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.59 1wi3 h THR 51 Cb 0.52 0.00 -0.06 0.00 -1.74 0.00 0.00 68.15 66.87 1wi3 h THR 51 CO -0.45 0.00 0.13 0.40 0.37 0.00 0.00 175.52 175.96 1wi3 h ILE 52 N -1.12 0.77 0.78 3.11 2.04 -0.59 -0.92 117.51 121.58 1wi3 h ILE 52 Ca -0.09 -0.10 -0.03 0.00 1.00 0.00 0.00 64.86 65.65 1wi3 h ILE 52 Cb 0.93 0.47 -0.00 0.00 -0.74 0.00 0.00 36.82 37.48 1wi3 h ILE 52 CO 0.02 0.05 -0.46 0.40 0.00 0.00 0.00 178.15 178.16 1wi3 h ILE 53 N 0.28 0.07 -0.51 -0.67 2.04 0.12 -2.11 117.51 116.73 1wi3 h ILE 53 Ca 0.24 0.00 0.05 0.00 1.00 0.00 0.00 64.86 66.14 1wi3 h ILE 53 Cb 0.29 0.07 -0.06 0.00 -0.74 0.00 0.00 36.82 36.38 1wi3 h ILE 53 CO -0.28 0.00 -0.31 0.11 0.00 0.00 0.00 178.15 177.67 1wi3 h LYS 54 N -1.16 -0.01 -0.96 2.37 6.56 0.25 0.29 116.57 123.92 1wi3 h LYS 54 Ca -0.10 0.00 0.12 0.00 -1.06 0.00 0.00 60.65 59.61 1wi3 h LYS 54 Cb 0.92 0.00 -0.14 0.00 -0.57 0.00 0.00 32.23 32.44 1wi3 h LYS 54 CO 0.12 -0.00 -0.47 0.35 -2.06 0.00 0.00 179.45 177.38 1wi3 h PHE 55 N -0.01 -1.42 0.04 -1.35 3.57 -1.10 0.53 116.94 117.22 1wi3 h PHE 55 Ca 0.08 0.11 0.03 0.00 3.53 0.00 0.00 57.97 61.72 1wi3 h PHE 55 Cb 0.22 0.75 -0.05 0.00 2.79 0.00 0.00 35.95 39.66 1wi3 h PHE 55 CO -0.98 -0.39 -0.36 0.74 -2.23 0.00 0.00 178.31 175.09 1wi3 h PHE 56 N -0.02 -1.01 -0.98 0.41 0.04 -0.09 -1.63 116.94 113.66 1wi3 h PHE 56 Ca 0.26 0.03 0.22 0.00 2.80 0.00 0.00 57.97 61.28 1wi3 h PHE 56 Cb 0.52 0.44 -0.18 0.00 2.20 0.00 0.00 35.95 38.93 1wi3 h PHE 56 CO -0.92 -0.46 -0.15 1.04 -0.60 0.00 0.00 178.31 177.22 1wi3 n GLN 57 N -5.43 -0.08 -0.09 1.51 6.02 0.76 0.17 117.38 120.23 1wi3 n GLN 57 Ca -0.06 1.50 -0.09 0.00 -0.01 0.00 0.00 57.00 58.34 1wi3 n GLN 57 Cb 0.35 -2.29 -0.02 0.00 1.02 0.00 0.00 30.24 29.30 1wi3 n GLN 57 CO 0.00 0.00 0.00 -0.97 -1.01 0.00 0.00 177.06 175.08 1wi3 h ASN 58 N 0.00 0.35 -0.61 1.08 -1.24 -0.49 -2.88 115.58 111.78 1wi3 h ASN 58 Ca 0.51 -0.02 0.06 0.00 0.71 0.00 0.00 56.30 57.56 1wi3 h ASN 58 Cb 0.89 -0.09 -0.09 0.00 0.73 0.00 0.00 38.32 39.76 1wi3 h ASN 58 CO -0.98 0.27 -0.53 -0.61 -1.29 0.00 0.00 177.43 174.29 1wi3 h GLN 59 N 0.40 -0.20 -0.78 6.67 -0.00 0.25 0.25 115.11 121.70 1wi3 h GLN 59 Ca 0.11 0.01 0.18 0.00 -0.00 0.00 0.00 58.65 58.96 1wi3 h GLN 59 Cb -0.03 0.05 -0.13 0.00 0.00 0.00 0.00 27.48 27.37 1wi3 h GLN 59 CO -0.02 -0.13 0.05 0.00 0.00 0.00 0.00 178.83 178.72 1wi3 h ARG 60 N -0.21 0.12 -1.46 1.69 3.08 -1.20 0.74 114.38 117.14 1wi3 h ARG 60 Ca 0.10 -0.01 0.43 0.00 0.07 0.00 0.00 59.98 60.57 1wi3 h ARG 60 Cb 0.48 -0.03 -0.07 0.00 0.08 0.00 0.00 29.97 30.43 1wi3 h ARG 60 CO -0.69 0.08 1.03 -0.92 -1.07 0.00 0.00 179.97 178.41 1wi3 h TYR 61 N 0.12 0.09 -1.95 3.04 5.03 -0.29 0.34 116.97 123.36 1wi3 h TYR 61 Ca 0.44 0.00 -0.75 0.00 2.58 0.00 0.00 58.73 61.00 1wi3 h TYR 61 Cb 0.80 -0.03 -0.26 0.00 1.55 0.00 0.00 36.73 38.79 1wi3 h TYR 61 CO -0.39 -0.02 1.04 0.72 -1.32 0.00 0.00 178.16 178.19 1wi3 n HIS 62 N -4.18 2.79 -3.73 -3.82 -0.00 0.26 -4.86 115.22 101.68 1wi3 n HIS 62 Ca 0.33 -2.35 -0.25 0.00 -0.00 0.00 0.00 57.72 55.45 1wi3 n HIS 62 Cb 1.50 -1.23 -0.17 0.00 -0.00 0.00 0.00 29.99 30.09 1wi3 n HIS 62 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 1wi3 s VAL 63 N -4.54 0.30 -0.61 1.59 1.01 0.12 -5.03 120.40 113.24 1wi3 s VAL 63 Ca 0.50 -0.10 -0.21 0.00 0.00 0.00 0.00 61.98 62.17 1wi3 s VAL 63 Cb 0.37 -0.65 0.08 0.00 0.00 0.00 0.00 36.38 36.18 1wi3 s VAL 63 CO -0.33 0.03 0.81 -0.75 0.00 0.00 0.00 175.10 174.86 1wi3 s LYS 64 N 1.98 3.09 0.39 2.72 2.36 -1.26 -4.54 119.74 124.48 1wi3 s LYS 64 Ca 0.03 -1.04 0.00 0.00 -2.55 0.00 0.00 55.97 52.41 1wi3 s LYS 64 Cb -0.14 -4.23 0.00 0.00 -1.05 0.00 0.00 37.83 32.41 1wi3 s LYS 64 CO -0.06 -1.63 0.00 0.72 1.55 0.00 0.00 175.35 175.93 1wi3 n HIS 65 N 6.93 -4.10 -3.54 4.03 8.25 -1.26 -5.06 115.22 120.47 1wi3 n HIS 65 Ca -0.06 1.26 -0.41 0.00 -0.26 0.00 0.00 57.72 58.24 1wi3 n HIS 65 Cb 0.44 3.11 -0.08 0.00 1.12 0.00 0.00 29.99 34.58 1wi3 n HIS 65 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 1wi3 s SER 66 N -2.38 5.74 0.00 0.41 0.01 -1.26 -4.83 113.70 111.39 1wi3 s SER 66 Ca 0.00 -1.86 0.00 0.00 1.31 0.00 0.00 55.95 55.40 1wi3 s SER 66 Cb 0.00 -2.03 0.00 0.00 0.21 0.00 0.00 66.02 64.20 1wi3 s SER 66 CO 0.00 -0.69 0.00 0.61 0.41 0.00 0.00 173.24 173.57 1wi3 n GLY 67 N 4.94 1.24 3.56 3.44 0.00 -1.26 -5.06 105.19 112.06 1wi3 n GLY 67 Ca -0.09 -0.08 -0.34 0.00 0.00 0.00 0.00 46.02 45.51 1wi3 n GLY 67 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wi3 s PRO 68 N -0.00 3.12 -0.24 1.61 0.04 -1.26 -4.85 135.00 133.42 1wi3 s PRO 68 Ca 0.00 -0.93 -0.27 0.00 0.04 0.00 0.00 61.00 59.85 1wi3 s PRO 68 Cb 0.00 -5.26 0.12 0.00 0.04 0.00 0.00 34.50 29.40 1wi3 s PRO 68 CO 0.00 -2.86 1.01 0.45 0.04 0.00 0.00 177.00 175.63 1wi3 s SER 69 N 6.20 -0.44 0.30 6.66 0.15 -1.26 -5.07 113.70 120.24 1wi3 s SER 69 Ca 0.59 0.75 0.00 0.00 0.70 0.00 0.00 55.95 57.98 1wi3 s SER 69 Cb -0.02 0.72 0.00 0.00 -1.71 0.00 0.00 66.02 65.01 1wi3 s SER 69 CO -0.02 -0.22 0.00 -1.54 1.20 0.00 0.00 173.24 172.67 1wi3 n SER 70 N 1.79 -2.74 0.00 5.45 3.41 -1.26 -5.13 113.62 115.13 1wi3 n SER 70 Ca -0.12 0.71 0.00 0.00 -0.26 0.00 0.00 58.87 59.19 1wi3 n SER 70 Cb 0.56 2.70 0.00 0.00 -0.26 0.00 0.00 64.21 67.21 1wi3 n SER 70 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49