#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 -7.34 -4.49 1.61 7.64 -1.26 -5.02 113.62 104.76 1wi3 n SER 2 Ca 0.00 0.96 -0.24 0.00 1.01 0.00 0.00 58.87 60.60 1wi3 n SER 2 Cb 0.00 -3.59 -0.10 0.00 -1.01 0.00 0.00 64.21 59.51 1wi3 n SER 2 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1wi3 s SER 3 N -1.33 3.74 0.00 6.43 1.04 -1.26 -5.09 113.70 117.23 1wi3 s SER 3 Ca -0.00 -0.94 0.00 0.00 0.48 0.00 0.00 55.95 55.49 1wi3 s SER 3 Cb 0.00 -0.39 0.00 0.00 0.10 0.00 0.00 66.02 65.73 1wi3 s SER 3 CO 0.42 0.04 0.00 0.61 0.98 0.00 0.00 173.24 175.30 1wi3 n GLY 4 N -0.55 3.22 3.55 7.32 0.00 -1.26 -5.16 105.19 112.31 1wi3 n GLY 4 Ca -0.06 -1.86 -0.07 0.00 0.00 0.00 0.00 46.02 44.03 1wi3 n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wi3 s SER 5 N 0.00 -0.26 0.14 1.61 0.01 -1.26 -5.11 113.70 108.82 1wi3 s SER 5 Ca 0.00 0.04 -0.19 0.00 1.31 0.00 0.00 55.95 57.12 1wi3 s SER 5 Cb 0.00 0.27 0.05 0.00 0.21 0.00 0.00 66.02 66.55 1wi3 s SER 5 CO 0.00 -0.42 0.48 -0.44 0.41 0.00 0.00 173.24 173.27 1wi3 s SER 6 N -2.18 -0.35 0.00 2.44 0.01 -1.26 -5.18 113.70 107.18 1wi3 s SER 6 Ca 0.06 -0.21 0.00 0.00 1.31 0.00 0.00 55.95 57.11 1wi3 s SER 6 Cb -0.01 0.52 0.00 0.00 0.21 0.00 0.00 66.02 66.74 1wi3 s SER 6 CO -0.06 -0.90 0.00 0.61 0.41 0.00 0.00 173.24 173.30 1wi3 n GLY 7 N -0.28 0.81 2.66 3.44 0.00 -1.26 -5.01 105.19 105.55 1wi3 n GLY 7 Ca -0.16 -1.06 -0.35 0.00 0.00 0.00 0.00 46.02 44.46 1wi3 n GLY 7 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wi3 n PRO 8 N -0.64 2.52 -3.24 1.61 -0.04 -1.26 -4.62 135.00 129.33 1wi3 n PRO 8 Ca 0.00 -1.94 -0.16 0.00 -0.04 0.00 0.00 63.50 61.36 1wi3 n PRO 8 Cb 0.00 -2.79 0.02 0.00 -0.04 0.00 0.00 33.50 30.68 1wi3 n PRO 8 CO 0.00 0.00 0.00 -2.13 -0.04 0.00 0.00 175.50 173.33 1wi3 n ARG 9 N 4.99 -1.38 -2.54 0.54 0.00 -1.26 -4.79 116.66 112.22 1wi3 n ARG 9 Ca 0.56 1.32 -0.42 0.00 -0.00 0.00 0.00 57.85 59.31 1wi3 n ARG 9 Cb 0.26 -2.17 -0.03 0.00 0.00 0.00 0.00 32.46 30.53 1wi3 n ARG 9 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.63 176.09 1wi3 s SER 10 N -1.36 6.32 0.30 6.15 1.04 -1.26 -4.98 113.70 119.90 1wi3 s SER 10 Ca 0.17 -0.01 -0.29 0.00 0.48 0.00 0.00 55.95 56.30 1wi3 s SER 10 Cb -0.02 -2.55 -0.10 0.00 0.10 0.00 0.00 66.02 63.44 1wi3 s SER 10 CO 0.47 -1.61 1.34 0.00 0.98 0.00 0.00 173.24 174.42 1wi3 s ARG 11 N 5.25 4.34 0.10 4.02 1.70 -1.26 -5.02 118.95 128.09 1wi3 s ARG 11 Ca 0.42 2.22 0.00 0.00 -0.47 0.00 0.00 55.73 57.91 1wi3 s ARG 11 Cb -0.08 -3.09 -0.04 0.00 -0.57 0.00 0.00 34.95 31.17 1wi3 s ARG 11 CO 0.23 -0.25 0.25 -0.08 -1.08 0.00 0.00 175.30 174.38 1wi3 s THR 12 N -0.75 5.34 -0.29 4.99 -1.32 -1.26 -5.10 115.64 117.25 1wi3 s THR 12 Ca 0.52 -0.45 -0.13 0.00 -1.21 0.00 0.00 61.69 60.42 1wi3 s THR 12 Cb -0.40 -3.67 0.11 0.00 -1.51 0.00 0.00 72.50 67.03 1wi3 s THR 12 CO 0.49 0.04 0.67 -1.59 -2.21 0.00 0.00 174.62 172.02 1wi3 s LYS 13 N -2.79 0.64 -0.14 7.08 0.00 -1.26 -5.14 119.74 118.12 1wi3 s LYS 13 Ca 0.35 1.35 0.00 0.00 0.00 0.00 0.00 55.97 57.68 1wi3 s LYS 13 Cb -0.12 0.54 0.02 0.00 0.00 0.00 0.00 37.83 38.27 1wi3 s LYS 13 CO 0.28 -0.18 -0.13 0.42 0.00 0.00 0.00 175.35 175.75 1wi3 s ILE 14 N 2.32 1.45 0.29 3.79 1.01 -1.26 -5.01 121.20 123.79 1wi3 s ILE 14 Ca -0.08 -0.56 -0.03 0.00 0.00 0.00 0.00 60.65 59.98 1wi3 s ILE 14 Cb -0.09 -1.38 0.43 0.00 0.01 0.00 0.00 42.46 41.43 1wi3 s ILE 14 CO -0.19 0.43 1.57 0.28 0.00 0.00 0.00 174.94 177.03 1wi3 h SER 15 N 8.08 -0.69 0.00 3.58 0.02 -2.01 -3.46 113.55 119.08 1wi3 h SER 15 Ca -0.36 0.29 0.00 0.00 -0.84 0.00 0.00 61.79 60.88 1wi3 h SER 15 Cb 1.13 0.55 0.00 0.00 0.14 0.00 0.00 62.40 64.22 1wi3 h SER 15 CO 0.50 -0.34 0.00 -0.11 -1.14 0.00 0.00 176.83 175.74 1wi3 n LEU 16 N -5.55 0.00 0.00 5.07 7.94 -1.26 -5.03 117.00 118.16 1wi3 n LEU 16 Ca 0.20 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.10 1wi3 n LEU 16 Cb 0.64 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.59 1wi3 n LEU 16 CO -0.09 0.00 0.14 -0.62 -1.11 0.00 0.00 177.39 175.71 1wi3 n GLU 17 N 0.00 0.00 -0.19 1.96 1.02 -1.26 0.93 120.64 123.10 1wi3 n GLU 17 Ca 0.00 0.28 -0.05 0.00 -0.02 0.00 0.00 57.16 57.37 1wi3 n GLU 17 Cb 0.00 -0.69 -0.05 0.00 -0.02 0.00 0.00 31.44 30.68 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 -1.46 -0.29 -0.05 0.62 0.00 -1.26 0.16 120.51 118.23 1wi3 n ALA 18 Ca 0.00 0.39 -0.10 0.00 0.00 0.00 0.00 53.44 53.73 1wi3 n ALA 18 Cb 0.00 -0.07 -0.07 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 -1.24 -0.77 0.00 5.85 -1.41 0.24 115.31 117.97 1wi3 h LEU 19 Ca 0.07 0.16 0.16 0.00 0.84 0.00 0.00 57.88 59.11 1wi3 h LEU 19 Cb 0.19 0.50 -0.10 0.00 0.37 0.00 0.00 40.66 41.62 1wi3 h LEU 19 CO -0.43 -0.31 0.29 1.23 -0.34 0.00 0.00 178.44 178.88 1wi3 h GLY 20 N -0.34 1.18 0.33 3.75 0.00 0.83 1.48 103.07 110.31 1wi3 h GLY 20 Ca 0.04 -0.13 0.02 0.00 0.00 0.00 0.00 47.33 47.26 1wi3 h GLY 20 CO -0.36 -0.14 -0.37 -2.22 0.00 0.00 0.00 176.54 173.46 1wi3 h ILE 21 N 0.41 0.24 -0.45 2.60 2.04 0.24 0.32 117.51 122.90 1wi3 h ILE 21 Ca 0.44 0.00 -0.09 0.00 1.00 0.00 0.00 64.86 66.21 1wi3 h ILE 21 Cb 0.71 0.24 -0.02 0.00 -0.74 0.00 0.00 36.82 37.00 1wi3 h ILE 21 CO -0.44 0.00 -0.07 0.17 0.00 0.00 0.00 178.15 177.80 1wi3 h LEU 22 N -0.58 0.78 -0.77 1.44 8.10 0.63 -2.69 115.31 122.23 1wi3 h LEU 22 Ca 0.03 -0.22 0.10 0.00 0.11 0.00 0.00 57.88 57.91 1wi3 h LEU 22 Cb 0.62 -0.21 -0.08 0.00 -0.44 0.00 0.00 40.66 40.56 1wi3 h LEU 22 CO -0.23 0.89 0.40 -0.61 -4.11 0.00 0.00 178.44 174.78 1wi3 h GLN 23 N 0.73 0.64 -0.82 0.17 -0.00 0.31 0.11 115.11 116.24 1wi3 h GLN 23 Ca 0.13 -0.04 0.03 0.00 -0.00 0.00 0.00 58.65 58.77 1wi3 h GLN 23 Cb 0.55 -0.14 -0.04 0.00 0.00 0.00 0.00 27.48 27.84 1wi3 h GLN 23 CO 0.03 0.42 0.54 1.03 0.00 0.00 0.00 178.83 180.85 1wi3 h SER 24 N 0.66 0.89 0.65 -0.69 0.87 -0.07 -0.42 113.55 115.43 1wi3 h SER 24 Ca 0.39 -0.01 -0.10 0.00 -1.23 0.00 0.00 61.79 60.84 1wi3 h SER 24 Cb 0.42 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 62.16 1wi3 h SER 24 CO -0.28 0.62 -0.46 0.15 -0.53 0.00 0.00 176.83 176.33 1wi3 h PHE 25 N 1.04 0.00 -0.50 2.24 3.04 -0.79 -1.15 116.94 120.81 1wi3 h PHE 25 Ca 0.32 0.00 -0.12 0.00 3.98 0.00 0.00 57.97 62.15 1wi3 h PHE 25 Cb -0.01 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 38.49 1wi3 h PHE 25 CO -0.00 0.46 -0.15 0.82 -2.02 0.00 0.00 178.31 177.42 1wi3 h ILE 26 N 0.00 1.27 0.00 1.41 2.04 0.60 0.73 117.51 123.55 1wi3 h ILE 26 Ca -0.00 -1.30 0.00 0.00 1.00 0.00 0.00 64.86 64.55 1wi3 h ILE 26 Cb 0.91 1.06 0.00 0.00 -0.74 0.00 0.00 36.82 38.05 1wi3 h ILE 26 CO 0.06 0.45 -0.11 1.57 0.00 0.00 0.00 178.15 180.12 1wi3 n HIS 27 N -4.16 0.16 -0.10 1.37 -0.00 -0.78 0.83 115.22 112.54 1wi3 n HIS 27 Ca 0.01 0.05 -0.20 0.00 0.46 0.00 0.00 57.72 58.03 1wi3 n HIS 27 Cb 0.42 -0.53 -0.10 0.00 -0.12 0.00 0.00 29.99 29.66 1wi3 n HIS 27 CO 0.00 0.00 0.00 -3.47 0.46 0.00 0.00 176.34 173.33 1wi3 n ASP 28 N -1.64 1.86 -0.09 0.26 -0.08 -0.45 -4.62 116.55 111.79 1wi3 n ASP 28 Ca 0.06 0.44 -0.21 0.00 -1.51 0.00 0.00 54.79 53.58 1wi3 n ASP 28 Cb 0.36 -0.94 -0.12 0.00 2.34 0.00 0.00 41.12 42.76 1wi3 n ASP 28 CO 0.00 0.00 0.00 -0.37 0.12 0.00 0.00 177.20 176.95 1wi3 h VAL 29 N -1.00 1.04 0.00 5.18 -1.51 0.36 -3.51 116.25 116.81 1wi3 h VAL 29 Ca -0.33 -2.22 0.00 0.00 -1.23 0.00 0.00 66.70 62.92 1wi3 h VAL 29 Cb 1.23 2.42 0.00 0.00 -2.13 0.00 0.00 31.29 32.81 1wi3 h VAL 29 CO -0.20 0.39 0.00 0.61 -1.23 0.00 0.00 177.57 177.14 1wi3 n GLY 30 N 1.49 0.70 2.28 5.19 0.00 0.24 -4.79 105.19 110.31 1wi3 n GLY 30 Ca -0.29 -0.75 0.01 0.00 0.00 0.00 0.00 46.02 45.00 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 1.10 -3.17 0.99 4.77 -1.26 -4.36 117.00 115.08 1wi3 n LEU 31 Ca 0.00 -2.63 -0.23 0.00 -0.03 0.00 0.00 56.01 53.12 1wi3 n LEU 31 Cb 0.00 0.27 -0.05 0.00 -2.33 0.00 0.00 43.42 41.31 1wi3 n LEU 31 CO 0.00 0.90 -0.13 -1.22 -1.33 0.00 0.00 177.39 175.61 1wi3 n TYR 32 N -0.24 1.32 -2.46 -1.77 4.02 -1.26 -5.02 117.16 111.75 1wi3 n TYR 32 Ca 0.04 -3.84 -0.42 0.00 -0.01 0.00 0.00 57.90 53.67 1wi3 n TYR 32 Cb 0.93 -0.44 -0.03 0.00 -0.02 0.00 0.00 39.34 39.78 1wi3 n TYR 32 CO 0.00 0.00 0.00 -1.25 -1.01 0.00 0.00 176.86 174.60 1wi3 s PRO 33 N -2.33 4.43 0.42 -0.72 0.04 -1.26 -5.02 135.00 130.55 1wi3 s PRO 33 Ca 0.41 1.72 -0.12 0.00 0.04 0.00 0.00 61.00 63.04 1wi3 s PRO 33 Cb 0.26 -3.40 -0.07 0.00 0.04 0.00 0.00 34.50 31.33 1wi3 s PRO 33 CO -0.09 -0.28 0.80 -0.51 0.04 0.00 0.00 177.00 176.97 1wi3 s ASP 34 N 1.15 6.55 0.58 6.66 1.11 -1.26 -4.78 116.67 126.68 1wi3 s ASP 34 Ca 0.58 1.22 0.38 0.00 0.18 0.00 0.00 52.55 54.90 1wi3 s ASP 34 Cb -0.28 -2.36 1.37 0.00 1.07 0.00 0.00 42.92 42.73 1wi3 s ASP 34 CO 0.28 -0.42 1.52 -0.61 1.18 0.00 0.00 175.17 177.12 1wi3 h GLN 35 N 1.26 0.00 0.03 8.23 4.15 -1.99 1.35 115.11 128.14 1wi3 h GLN 35 Ca -0.47 0.00 -0.07 0.00 0.77 0.00 0.00 58.65 58.87 1wi3 h GLN 35 Cb 1.19 0.00 0.01 0.00 0.21 0.00 0.00 27.48 28.88 1wi3 h GLN 35 CO 0.63 0.00 -0.31 1.49 -1.93 0.00 0.00 178.83 178.72 1wi3 h GLU 36 N 0.00 0.16 -1.00 1.69 4.81 -1.99 -2.39 114.58 115.86 1wi3 h GLU 36 Ca 0.66 -0.21 0.05 0.00 -0.13 0.00 0.00 59.36 59.73 1wi3 h GLU 36 Cb 3.06 0.07 -0.06 0.00 0.63 0.00 0.00 28.75 32.45 1wi3 h GLU 36 CO -0.01 1.01 0.65 0.00 -0.73 0.00 0.00 179.01 179.93 1wi3 h ALA 37 N 0.16 1.35 -0.36 2.92 0.00 0.13 -0.95 119.26 122.53 1wi3 h ALA 37 Ca -0.05 -0.04 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 1wi3 h ALA 37 Cb 1.14 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 18.57 1wi3 h ALA 37 CO 0.06 0.51 0.11 0.82 0.00 0.00 0.00 179.25 180.76 1wi3 h ILE 38 N 1.23 1.21 -0.71 0.00 2.04 -0.94 -1.43 117.51 118.91 1wi3 h ILE 38 Ca 0.41 -0.67 0.10 0.00 1.00 0.00 0.00 64.86 65.70 1wi3 h ILE 38 Cb 0.06 0.98 -0.07 0.00 -0.74 0.00 0.00 36.82 37.05 1wi3 h ILE 38 CO -0.14 0.23 0.34 -0.74 0.00 0.00 0.00 178.15 177.84 1wi3 h HIS 39 N 0.42 0.61 -0.57 1.37 2.76 -0.73 0.61 115.15 119.62 1wi3 h HIS 39 Ca 0.11 0.03 -0.05 0.00 -2.20 0.00 0.00 60.37 58.27 1wi3 h HIS 39 Cb 0.25 -0.17 -0.03 0.00 1.55 0.00 0.00 27.41 29.01 1wi3 h HIS 39 CO 0.01 0.20 0.17 1.15 -1.30 0.00 0.00 177.93 178.16 1wi3 h THR 40 N 0.57 1.22 -0.34 6.26 2.02 -0.84 0.78 112.91 122.59 1wi3 h THR 40 Ca 0.36 -0.77 -0.17 0.00 0.77 0.00 0.00 66.41 66.60 1wi3 h THR 40 Cb 0.41 0.60 -0.00 0.00 -1.74 0.00 0.00 68.15 67.41 1wi3 h THR 40 CO -0.29 0.29 -0.45 -0.07 0.37 0.00 0.00 175.52 175.38 1wi3 h LEU 41 N 0.84 0.95 -0.97 2.58 3.38 0.19 1.02 115.31 123.30 1wi3 h LEU 41 Ca 0.19 -0.46 0.00 0.00 0.09 0.00 0.00 57.88 57.70 1wi3 h LEU 41 Cb 0.25 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.73 1wi3 h LEU 41 CO -0.01 1.25 0.00 -1.28 0.09 0.00 0.00 178.44 178.49 1wi3 h SER 42 N 0.70 0.00 0.00 -0.43 0.87 0.65 -2.06 113.55 113.28 1wi3 h SER 42 Ca 0.04 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.60 1wi3 h SER 42 Cb 1.04 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.00 1wi3 h SER 42 CO 0.10 0.00 -0.16 0.00 -0.53 0.00 0.00 176.83 176.24 1wi3 n ALA 43 N -1.95 0.14 -0.33 6.23 0.00 0.22 -0.85 120.51 123.97 1wi3 n ALA 43 Ca 0.02 -0.30 0.20 0.00 0.00 0.00 0.00 53.44 53.36 1wi3 n ALA 43 Cb 0.30 0.00 0.39 0.00 0.00 0.00 0.00 19.45 20.15 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 -0.19 0.05 0.00 0.00 4.15 0.97 0.73 115.11 120.83 1wi3 h GLN 44 Ca 0.00 -0.00 -0.30 0.00 0.77 0.00 0.00 58.65 59.12 1wi3 h GLN 44 Cb 0.16 -0.01 -0.05 0.00 0.21 0.00 0.00 27.48 27.79 1wi3 h GLN 44 CO 0.00 0.03 -1.74 1.28 -1.93 0.00 0.00 178.83 176.47 1wi3 n LEU 45 N -5.36 0.87 0.00 -2.39 4.77 -0.78 -4.97 117.00 109.15 1wi3 n LEU 45 Ca 0.28 0.40 0.00 0.00 -0.03 0.00 0.00 56.01 56.65 1wi3 n LEU 45 Cb 0.92 0.16 0.00 0.00 -2.33 0.00 0.00 43.42 42.18 1wi3 n LEU 45 CO -0.02 0.40 0.00 -0.67 -1.33 0.00 0.00 177.39 175.78 1wi3 n ASP 46 N -3.04 -2.06 -4.98 -1.43 2.03 0.26 -5.03 116.55 102.30 1wi3 n ASP 46 Ca -0.18 0.00 -0.21 0.00 0.52 0.00 0.00 54.79 54.93 1wi3 n ASP 46 Cb 1.06 -0.45 -0.01 0.00 -0.72 0.00 0.00 41.12 41.00 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 4.05 0.68 -2.67 1.43 -0.03 -4.89 118.68 117.24 1wi3 s LEU 47 Ca 0.00 0.01 -0.12 0.00 -1.03 0.00 0.00 54.13 53.00 1wi3 s LEU 47 Cb 0.00 -2.89 -0.00 0.00 0.03 0.00 0.00 46.19 43.33 1wi3 s LEU 47 CO 0.00 -0.34 1.06 -2.16 0.23 0.00 0.00 176.35 175.14 1wi3 s PRO 48 N -4.17 3.02 0.05 1.29 0.04 -1.26 -3.97 135.00 129.99 1wi3 s PRO 48 Ca 0.41 0.98 -0.27 0.00 0.04 0.00 0.00 61.00 62.17 1wi3 s PRO 48 Cb -0.09 -2.00 -0.17 0.00 0.04 0.00 0.00 34.50 32.27 1wi3 s PRO 48 CO 0.32 -1.04 1.49 0.87 0.04 0.00 0.00 177.00 178.68 1wi3 h LYS 49 N -0.53 -0.44 -0.83 4.56 1.57 -1.93 -1.41 116.57 117.55 1wi3 h LYS 49 Ca -0.44 0.03 0.20 0.00 -1.87 0.00 0.00 60.65 58.57 1wi3 h LYS 49 Cb 1.21 0.10 -0.12 0.00 0.08 0.00 0.00 32.23 33.50 1wi3 h LYS 49 CO 0.57 -0.21 0.28 1.12 -0.57 0.00 0.00 179.45 180.64 1wi3 h HIS 50 N -0.61 0.45 0.87 -1.35 2.07 -1.97 1.21 115.15 115.82 1wi3 h HIS 50 Ca -0.05 0.04 -0.04 0.00 -2.85 0.00 0.00 60.37 57.48 1wi3 h HIS 50 Cb 0.44 -0.07 0.00 0.00 2.57 0.00 0.00 27.41 30.36 1wi3 h HIS 50 CO -0.02 -0.09 -0.49 1.15 -3.07 0.00 0.00 177.93 175.42 1wi3 h THR 51 N 0.32 0.00 -0.98 6.12 2.02 -1.87 1.50 112.91 120.01 1wi3 h THR 51 Ca 0.50 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.76 1wi3 h THR 51 Cb 0.92 0.00 -0.07 0.00 -1.74 0.00 0.00 68.15 67.26 1wi3 h THR 51 CO -0.54 0.00 0.63 0.40 0.37 0.00 0.00 175.52 176.38 1wi3 h ILE 52 N -1.26 1.03 0.60 3.11 2.04 -0.12 -0.61 117.51 122.31 1wi3 h ILE 52 Ca -0.12 -0.37 -0.03 0.00 1.00 0.00 0.00 64.86 65.34 1wi3 h ILE 52 Cb 0.99 -0.15 0.01 0.00 -0.74 0.00 0.00 36.82 36.93 1wi3 h ILE 52 CO 0.15 0.20 -0.29 0.40 0.00 0.00 0.00 178.15 178.61 1wi3 h ILE 53 N 1.09 0.30 -0.91 -0.67 2.04 0.18 -1.81 117.51 117.73 1wi3 h ILE 53 Ca 0.44 -0.28 0.25 0.00 1.00 0.00 0.00 64.86 66.28 1wi3 h ILE 53 Cb 0.28 0.39 -0.15 0.00 -0.74 0.00 0.00 36.82 36.60 1wi3 h ILE 53 CO -0.19 0.03 0.27 0.11 0.00 0.00 0.00 178.15 178.37 1wi3 h LYS 54 N -1.01 0.19 -0.33 2.37 1.57 0.26 1.90 116.57 121.53 1wi3 h LYS 54 Ca -0.08 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.66 1wi3 h LYS 54 Cb 0.67 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.92 1wi3 h LYS 54 CO 0.13 0.13 0.07 0.35 -0.57 0.00 0.00 179.45 179.57 1wi3 h PHE 55 N 0.20 0.48 0.00 -1.35 3.57 -0.90 -2.11 116.94 116.83 1wi3 h PHE 55 Ca 0.59 -0.03 -0.02 0.00 3.53 0.00 0.00 57.97 62.05 1wi3 h PHE 55 Cb 1.23 -0.15 -0.00 0.00 2.79 0.00 0.00 35.95 39.82 1wi3 h PHE 55 CO -0.24 0.43 -0.27 0.74 -2.23 0.00 0.00 178.31 176.74 1wi3 h PHE 56 N 0.47 0.00 -1.00 0.41 0.04 0.31 -2.82 116.94 114.35 1wi3 h PHE 56 Ca 0.11 0.00 0.27 0.00 2.80 0.00 0.00 57.97 61.15 1wi3 h PHE 56 Cb 0.19 0.00 -0.19 0.00 2.20 0.00 0.00 35.95 38.16 1wi3 h PHE 56 CO 0.01 0.20 0.02 -0.56 -0.60 0.00 0.00 178.31 177.37 1wi3 h GLN 57 N -1.00 0.00 0.02 1.51 3.07 0.21 0.68 115.11 119.60 1wi3 h GLN 57 Ca -0.02 -0.00 -0.00 0.00 0.09 0.00 0.00 58.65 58.71 1wi3 h GLN 57 Cb 0.36 -0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.92 1wi3 h GLN 57 CO -0.01 0.00 -0.01 -0.97 0.09 0.00 0.00 178.83 177.93 1wi3 h ASN 58 N 0.00 -0.02 -1.00 0.06 -1.24 -1.54 -3.14 115.58 108.72 1wi3 h ASN 58 Ca 0.60 -0.38 0.19 0.00 0.71 0.00 0.00 56.30 57.43 1wi3 h ASN 58 Cb 1.24 0.00 -0.18 0.00 0.73 0.00 0.00 38.32 40.11 1wi3 h ASN 58 CO -0.94 0.37 -0.27 0.00 -1.29 0.00 0.00 177.43 175.30 1wi3 n GLN 59 N -4.91 -0.11 -0.24 6.67 1.13 0.22 0.81 117.38 120.95 1wi3 n GLN 59 Ca -0.08 1.55 -0.01 0.00 -1.94 0.00 0.00 57.00 56.52 1wi3 n GLN 59 Cb 0.21 -2.31 0.06 0.00 0.11 0.00 0.00 30.24 28.30 1wi3 n GLN 59 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1wi3 h ARG 60 N 0.00 -0.04 0.00 -1.09 3.08 -1.09 0.83 114.38 116.06 1wi3 h ARG 60 Ca 0.46 0.00 -0.05 0.00 0.07 0.00 0.00 59.98 60.46 1wi3 h ARG 60 Cb 0.71 0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.76 1wi3 h ARG 60 CO -1.02 -0.03 -0.24 -0.92 -1.07 0.00 0.00 179.97 176.69 1wi3 h TYR 61 N -0.04 0.00 -3.40 3.04 3.20 0.34 -3.29 116.97 116.82 1wi3 h TYR 61 Ca 0.32 0.00 -0.79 0.00 3.14 0.00 0.00 58.73 61.40 1wi3 h TYR 61 Cb 0.53 0.00 -0.29 0.00 1.54 0.00 0.00 36.73 38.51 1wi3 h TYR 61 CO -0.60 0.24 0.42 0.72 -1.64 0.00 0.00 178.16 177.30 1wi3 n HIS 62 N -4.15 4.64 -3.79 -3.82 8.25 0.29 -4.97 115.22 111.66 1wi3 n HIS 62 Ca -0.02 -3.74 -0.13 0.00 -0.26 0.00 0.00 57.72 53.58 1wi3 n HIS 62 Cb 0.30 -1.54 -0.10 0.00 1.12 0.00 0.00 29.99 29.77 1wi3 n HIS 62 CO 0.00 0.00 0.00 0.54 0.64 0.00 0.00 176.34 177.52 1wi3 s VAL 63 N -1.57 0.05 0.00 1.59 0.11 -1.20 -4.77 120.40 114.60 1wi3 s VAL 63 Ca 0.31 -0.38 0.00 0.00 -2.93 0.00 0.00 61.98 58.97 1wi3 s VAL 63 Cb -0.07 -0.51 0.00 0.00 -1.53 0.00 0.00 36.38 34.28 1wi3 s VAL 63 CO -0.06 -0.21 0.00 0.29 -3.33 0.00 0.00 175.10 171.79 1wi3 n LYS 64 N 1.82 0.00 -2.90 1.54 5.02 -1.26 -4.91 118.16 117.47 1wi3 n LYS 64 Ca -0.19 0.00 -0.43 0.00 -2.02 0.00 0.00 58.31 55.67 1wi3 n LYS 64 Cb 0.56 -0.31 -0.05 0.00 -0.02 0.00 0.00 35.03 35.21 1wi3 n LYS 64 CO 0.00 0.00 0.00 -1.01 -0.52 0.00 0.00 177.40 175.87 1wi3 s HIS 65 N -0.85 2.87 -0.30 2.13 3.76 -1.26 -4.94 115.29 116.71 1wi3 s HIS 65 Ca 0.00 -0.04 -0.01 0.00 -0.15 0.00 0.00 55.06 54.87 1wi3 s HIS 65 Cb 0.00 -3.92 0.13 0.00 1.11 0.00 0.00 32.58 29.90 1wi3 s HIS 65 CO 0.00 -1.23 0.28 0.45 -0.85 0.00 0.00 174.74 173.38 1wi3 s SER 66 N 2.67 1.91 0.57 1.40 0.15 -1.26 -5.10 113.70 114.04 1wi3 s SER 66 Ca 0.28 -0.89 0.00 0.00 0.70 0.00 0.00 55.95 56.04 1wi3 s SER 66 Cb -0.13 0.39 0.00 0.00 -1.71 0.00 0.00 66.02 64.56 1wi3 s SER 66 CO 0.19 -0.39 0.00 0.61 1.20 0.00 0.00 173.24 174.85 1wi3 n GLY 67 N 5.22 1.38 3.05 9.45 0.00 -1.26 -3.19 105.19 119.85 1wi3 n GLY 67 Ca -0.02 -0.51 -0.41 0.00 0.00 0.00 0.00 46.02 45.08 1wi3 n GLY 67 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1wi3 n PRO 68 N 4.61 2.19 0.00 1.61 -0.04 -1.26 -4.65 135.00 137.45 1wi3 n PRO 68 Ca 0.00 -2.33 0.00 0.00 -0.04 0.00 0.00 63.50 61.13 1wi3 n PRO 68 Cb 0.00 -3.19 0.00 0.00 -0.04 0.00 0.00 33.50 30.27 1wi3 n PRO 68 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1wi3 n SER 69 N 7.71 0.00 -2.83 3.54 2.88 -1.19 -4.77 113.62 118.96 1wi3 n SER 69 Ca 0.50 0.00 -0.02 0.00 -1.33 0.00 0.00 58.87 58.02 1wi3 n SER 69 Cb 0.41 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.85 1wi3 n SER 69 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1wi3 n SER 70 N 2.23 -5.25 0.00 -3.46 2.88 -1.25 -4.43 113.62 104.35 1wi3 n SER 70 Ca 0.00 1.14 0.00 0.00 -1.33 0.00 0.00 58.87 58.68 1wi3 n SER 70 Cb 0.00 -3.98 0.00 0.00 -0.75 0.00 0.00 64.21 59.48 1wi3 n SER 70 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42